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 3iu2_1_B DATA FIRST_RESID 115 DATA SEQUENCE RSYQFWDTQP VPKLGEVVNT HGPVEPDKDN IRQEPYTLPQ GFTWDALDLG DATA SEQUENCE DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP GWLPQWHCGV DATA SEQUENCE RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL RSKRVAPVLI DATA SEQUENCE REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR KLIEVKFSHL DATA SEQUENCE SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT RYLKQFHLTP DATA SEQUENCE VMSQEEVEHW FYPQENIIDT FVVENANGEV TDFLSFYTLP STIMNXXXHK DATA SEQUENCE SLKAAYSFYN VHTQTPLLDL MSDALVLAKM KGFDVFNALD LMENKTFLEK DATA SEQUENCE LKFGIGDGNL QYYLYNWKCP SMGAEKVGLV LQ 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 115 R HA 0.000 nan 4.340 nan 0.000 0.208 115 R C 0.000 176.269 176.300 -0.052 0.000 0.893 115 R CA 0.000 56.197 56.100 0.161 0.000 0.921 115 R CB 0.000 30.398 30.300 0.164 0.000 0.687 116 S N 0.940 116.576 115.700 -0.107 0.000 2.610 116 S HA 0.471 4.942 4.470 0.001 0.000 0.273 116 S C -1.201 173.283 174.600 -0.193 0.000 1.274 116 S CA -0.211 57.963 58.200 -0.044 0.000 1.023 116 S CB 0.480 63.675 63.200 -0.007 0.000 0.962 116 S HN 0.358 nan 8.310 nan 0.000 0.523 117 Y N 1.369 121.730 120.300 0.100 0.000 2.526 117 Y HA 0.258 4.809 4.550 0.001 0.000 0.328 117 Y C 1.186 177.163 175.900 0.128 0.000 0.995 117 Y CA -0.560 57.632 58.100 0.154 0.000 1.304 117 Y CB 1.006 39.605 38.460 0.232 0.000 1.096 117 Y HN 0.740 nan 8.280 nan 0.000 0.499 118 Q N 2.005 121.929 119.800 0.207 0.000 2.112 118 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 118 Q C 1.347 177.444 176.000 0.162 0.000 0.987 118 Q CA 2.352 58.244 55.803 0.147 0.000 0.858 118 Q CB 0.007 28.811 28.738 0.109 0.000 0.905 118 Q HN 0.787 nan 8.270 nan 0.000 0.420 119 F N -1.260 118.709 119.950 0.032 0.000 2.188 119 F HA 0.019 4.546 4.527 0.001 0.000 0.289 119 F C 1.303 177.028 175.800 -0.125 0.000 1.082 119 F CA 0.871 58.795 58.000 -0.127 0.000 1.282 119 F CB -0.633 38.187 39.000 -0.301 0.000 1.060 119 F HN 0.094 nan 8.300 nan 0.000 0.493 120 W N 1.380 122.610 121.300 -0.116 0.000 2.392 120 W HA -0.145 4.515 4.660 0.000 0.000 0.279 120 W C 1.865 178.249 176.519 -0.225 0.000 1.225 120 W CA 0.901 58.068 57.345 -0.297 0.000 1.233 120 W CB -0.325 29.028 29.460 -0.179 0.000 1.122 120 W HN 0.006 nan 8.180 nan 0.000 0.561 121 D N -0.847 119.623 120.400 0.117 0.000 2.310 121 D HA -0.135 4.505 4.640 0.001 0.000 0.212 121 D C 2.153 178.436 176.300 -0.028 0.000 0.965 121 D CA 1.834 55.875 54.000 0.069 0.000 0.879 121 D CB -0.686 40.180 40.800 0.110 0.000 0.921 121 D HN 0.246 nan 8.370 nan 0.000 0.510 122 T N -2.450 112.021 114.554 -0.138 0.000 3.100 122 T HA 0.006 4.356 4.350 0.001 0.000 0.253 122 T C 0.900 175.492 174.700 -0.180 0.000 1.118 122 T CA -0.045 61.959 62.100 -0.159 0.000 1.058 122 T CB 0.363 69.118 68.868 -0.188 0.000 0.953 122 T HN -0.166 nan 8.240 nan 0.000 0.515 123 Q N 2.064 121.742 119.800 -0.203 0.000 2.205 123 Q HA 0.353 4.693 4.340 0.001 0.000 0.249 123 Q C -2.530 173.410 176.000 -0.101 0.000 0.948 123 Q CA -2.595 53.118 55.803 -0.149 0.000 0.895 123 Q CB 1.360 30.030 28.738 -0.113 0.000 1.249 123 Q HN 0.157 nan 8.270 nan 0.000 0.458 124 P HA 0.053 nan 4.420 nan 0.000 0.226 124 P C -0.520 176.638 177.300 -0.236 0.000 1.783 124 P CA 0.128 63.101 63.100 -0.211 0.000 0.980 124 P CB -0.283 31.282 31.700 -0.225 0.000 1.967 125 V N -1.162 118.684 119.914 -0.113 0.000 3.001 125 V HA 0.773 4.894 4.120 0.001 0.000 0.314 125 V C -2.855 173.212 176.094 -0.046 0.000 1.099 125 V CA -3.086 59.180 62.300 -0.058 0.000 0.989 125 V CB 1.625 33.445 31.823 -0.004 0.000 1.040 125 V HN -0.094 nan 8.190 nan 0.000 0.434 126 P HA 0.381 nan 4.420 nan 0.000 0.274 126 P C -0.883 176.395 177.300 -0.036 0.000 1.246 126 P CA -0.420 62.656 63.100 -0.041 0.000 0.795 126 P CB 0.376 32.052 31.700 -0.039 0.000 1.006 127 K N 0.814 121.198 120.400 -0.027 0.000 2.185 127 K HA 0.269 4.589 4.320 0.001 0.000 0.271 127 K C -0.180 176.415 176.600 -0.007 0.000 1.013 127 K CA -0.858 55.422 56.287 -0.011 0.000 0.943 127 K CB 0.170 32.672 32.500 0.004 0.000 0.998 127 K HN 0.249 nan 8.250 nan 0.000 0.468 128 L N 1.930 123.157 121.223 0.007 0.000 2.540 128 L HA -0.013 4.328 4.340 0.001 0.000 0.276 128 L C 1.456 178.343 176.870 0.027 0.000 1.212 128 L CA 1.684 56.539 54.840 0.025 0.000 0.893 128 L CB -0.271 41.831 42.059 0.072 0.000 1.138 128 L HN 1.031 nan 8.230 nan 0.000 0.491 129 G N 2.366 111.176 108.800 0.017 0.000 2.225 129 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 129 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 129 G C 0.488 175.388 174.900 -0.001 0.000 0.988 129 G CA 0.240 45.347 45.100 0.012 0.000 0.625 129 G HN 0.615 nan 8.290 nan 0.000 0.527 130 E N 0.999 121.194 120.200 -0.008 0.000 2.351 130 E HA 0.366 4.716 4.350 0.001 0.000 0.266 130 E C 0.481 177.062 176.600 -0.031 0.000 1.031 130 E CA -0.348 56.039 56.400 -0.021 0.000 0.911 130 E CB 0.562 30.244 29.700 -0.029 0.000 0.986 130 E HN 0.170 nan 8.360 nan 0.000 0.446 131 V N 5.505 125.398 119.914 -0.035 0.000 2.508 131 V HA 0.075 4.196 4.120 0.001 0.000 0.281 131 V C 0.118 176.171 176.094 -0.068 0.000 1.041 131 V CA -0.303 61.971 62.300 -0.045 0.000 1.016 131 V CB 1.166 32.967 31.823 -0.038 0.000 0.984 131 V HN 0.413 nan 8.190 nan 0.000 0.478 132 V N 5.397 125.257 119.914 -0.090 0.000 2.448 132 V HA 0.444 4.565 4.120 0.001 0.000 0.295 132 V C 0.303 176.290 176.094 -0.179 0.000 1.025 132 V CA -0.569 61.648 62.300 -0.138 0.000 0.859 132 V CB 1.792 33.522 31.823 -0.155 0.000 0.988 132 V HN 1.048 nan 8.190 nan 0.000 0.431 133 N N 1.425 120.010 118.700 -0.191 0.000 2.241 133 N HA 0.080 4.820 4.740 0.001 0.000 0.238 133 N C 0.137 175.506 175.510 -0.234 0.000 1.244 133 N CA -0.070 52.865 53.050 -0.193 0.000 0.880 133 N CB 0.774 39.196 38.487 -0.108 0.000 1.179 133 N HN 0.668 nan 8.380 nan 0.000 0.513 134 T N -2.418 111.933 114.554 -0.337 0.000 2.940 134 T HA 0.603 4.953 4.350 0.001 0.000 0.288 134 T C -1.142 173.201 174.700 -0.594 0.000 1.045 134 T CA -0.529 61.390 62.100 -0.302 0.000 1.018 134 T CB 1.549 70.290 68.868 -0.211 0.000 1.151 134 T HN 0.175 nan 8.240 nan 0.000 0.529 135 H N -1.063 117.863 119.070 -0.240 0.000 3.108 135 H HA 0.706 5.263 4.556 0.001 0.000 0.329 135 H C 0.348 175.327 175.328 -0.581 0.000 0.978 135 H CA -0.035 55.836 56.048 -0.294 0.000 1.413 135 H CB 1.329 31.052 29.762 -0.065 0.000 1.670 135 H HN 1.262 nan 8.280 nan 0.000 0.512 136 G N 2.217 110.319 108.800 -1.163 0.000 2.341 136 G HA2 0.162 4.123 3.960 0.001 0.000 0.293 136 G HA3 0.162 4.123 3.960 0.001 0.000 0.293 136 G C -3.185 171.008 174.900 -1.178 0.000 1.298 136 G CA -1.167 43.005 45.100 -1.546 0.000 0.868 136 G HN 0.331 nan 8.290 nan 0.000 0.540 137 P HA 0.322 nan 4.420 nan 0.000 0.272 137 P C 0.792 177.982 177.300 -0.184 0.000 1.230 137 P CA -0.135 62.849 63.100 -0.194 0.000 0.788 137 P CB 1.471 33.162 31.700 -0.016 0.000 0.949 138 V N 0.202 120.053 119.914 -0.104 0.000 2.992 138 V HA -0.005 4.115 4.120 0.001 0.000 0.250 138 V C 1.179 177.225 176.094 -0.080 0.000 1.090 138 V CA 1.354 63.592 62.300 -0.105 0.000 1.101 138 V CB -0.815 30.948 31.823 -0.100 0.000 0.743 138 V HN 0.697 nan 8.190 nan 0.000 0.468 139 E N 0.572 120.737 120.200 -0.058 0.000 2.429 139 E HA 0.486 4.837 4.350 0.001 0.000 0.276 139 E C -3.063 173.492 176.600 -0.075 0.000 0.953 139 E CA -2.206 54.162 56.400 -0.054 0.000 0.787 139 E CB 1.877 31.560 29.700 -0.028 0.000 1.307 139 E HN -0.004 nan 8.360 nan 0.000 0.458 140 P HA 0.121 nan 4.420 nan 0.000 0.271 140 P C -0.670 176.489 177.300 -0.236 0.000 1.218 140 P CA -0.221 62.795 63.100 -0.139 0.000 0.780 140 P CB 0.410 32.045 31.700 -0.108 0.000 0.901 141 D N 1.892 122.043 120.400 -0.414 0.000 2.478 141 D HA -0.013 4.627 4.640 0.001 0.000 0.234 141 D C 0.517 176.504 176.300 -0.521 0.000 1.154 141 D CA 0.573 54.047 54.000 -0.876 0.000 0.874 141 D CB 0.338 40.452 40.800 -1.144 0.000 1.198 141 D HN 0.149 nan 8.370 nan 0.000 0.455 142 K N 2.146 122.277 120.400 -0.448 0.000 2.368 142 K HA 0.058 4.379 4.320 0.001 0.000 0.282 142 K C 0.493 177.078 176.600 -0.024 0.000 1.035 142 K CA -0.156 56.072 56.287 -0.097 0.000 0.973 142 K CB 0.612 33.138 32.500 0.044 0.000 0.957 142 K HN 0.459 nan 8.250 nan 0.000 0.474 143 D N -0.113 120.281 120.400 -0.008 0.000 2.474 143 D HA -0.031 4.609 4.640 0.001 0.000 0.213 143 D C -0.187 176.140 176.300 0.044 0.000 1.120 143 D CA -0.009 54.005 54.000 0.024 0.000 0.836 143 D CB 0.277 41.070 40.800 -0.011 0.000 1.019 143 D HN 0.324 nan 8.370 nan 0.000 0.507 144 N N 0.538 119.265 118.700 0.046 0.000 2.346 144 N HA 0.388 5.128 4.740 0.001 0.000 0.289 144 N C -1.574 173.978 175.510 0.069 0.000 1.027 144 N CA -0.435 52.643 53.050 0.047 0.000 0.864 144 N CB 1.637 40.143 38.487 0.031 0.000 1.370 144 N HN -0.120 nan 8.380 nan 0.000 0.481 145 I N 2.069 122.685 120.570 0.076 0.000 2.474 145 I HA 0.347 4.517 4.170 0.001 0.000 0.294 145 I C 0.868 177.014 176.117 0.048 0.000 1.005 145 I CA -0.664 60.694 61.300 0.097 0.000 1.113 145 I CB 1.523 39.604 38.000 0.134 0.000 1.289 145 I HN 0.312 nan 8.210 nan 0.000 0.436 146 R N 4.532 125.051 120.500 0.031 0.000 2.486 146 R HA -0.039 4.302 4.340 0.001 0.000 0.303 146 R C 0.626 176.883 176.300 -0.071 0.000 0.958 146 R CA 0.637 56.710 56.100 -0.045 0.000 1.077 146 R CB 0.433 30.654 30.300 -0.133 0.000 0.921 146 R HN 0.692 nan 8.270 nan 0.000 0.406 147 Q N 2.275 122.038 119.800 -0.061 0.000 2.269 147 Q HA -0.072 4.268 4.340 0.001 0.000 0.201 147 Q C -0.145 175.807 176.000 -0.081 0.000 0.946 147 Q CA 0.902 56.672 55.803 -0.056 0.000 0.877 147 Q CB 0.280 28.999 28.738 -0.031 0.000 0.963 147 Q HN 0.680 nan 8.270 nan 0.000 0.472 148 E N 1.609 121.747 120.200 -0.104 0.000 2.249 148 E HA 0.336 4.686 4.350 0.001 0.000 0.280 148 E C -2.616 173.876 176.600 -0.180 0.000 1.016 148 E CA -2.555 53.786 56.400 -0.099 0.000 0.830 148 E CB 0.842 30.509 29.700 -0.056 0.000 1.081 148 E HN -0.179 nan 8.360 nan 0.000 0.395 149 P HA -0.048 nan 4.420 nan 0.000 0.267 149 P C -0.970 176.328 177.300 -0.003 0.000 1.200 149 P CA 0.189 63.191 63.100 -0.164 0.000 0.772 149 P CB 0.141 31.767 31.700 -0.122 0.000 0.855 150 Y N -0.059 120.316 120.300 0.125 0.000 2.550 150 Y HA 0.018 4.568 4.550 0.001 0.000 0.343 150 Y C 1.498 177.632 175.900 0.389 0.000 1.245 150 Y CA 0.569 58.807 58.100 0.230 0.000 1.462 150 Y CB -0.093 38.482 38.460 0.193 0.000 1.340 150 Y HN 0.218 nan 8.280 nan 0.000 0.604 151 T N 4.879 119.677 114.554 0.407 0.000 2.779 151 T HA 0.279 4.630 4.350 0.001 0.000 0.296 151 T C 0.054 174.858 174.700 0.173 0.000 0.938 151 T CA -0.474 61.776 62.100 0.251 0.000 1.119 151 T CB -0.131 68.835 68.868 0.165 0.000 0.891 151 T HN 0.323 nan 8.240 nan 0.000 0.526 152 L N 4.769 126.014 121.223 0.035 0.000 2.456 152 L HA 0.380 4.721 4.340 0.001 0.000 0.257 152 L C -1.693 175.178 176.870 0.001 0.000 1.162 152 L CA -2.272 52.511 54.840 -0.095 0.000 0.808 152 L CB 0.035 41.879 42.059 -0.357 0.000 1.136 152 L HN 0.383 nan 8.230 nan 0.000 0.466 153 P HA -0.021 nan 4.420 nan 0.000 0.266 153 P C -1.271 176.136 177.300 0.178 0.000 1.193 153 P CA -0.286 62.878 63.100 0.106 0.000 0.770 153 P CB 0.214 31.982 31.700 0.114 0.000 0.836 154 Q N 1.368 121.222 119.800 0.090 0.000 2.315 154 Q HA 0.256 4.597 4.340 0.001 0.000 0.289 154 Q C 0.801 176.733 176.000 -0.112 0.000 1.044 154 Q CA 0.174 55.980 55.803 0.005 0.000 0.920 154 Q CB -0.390 28.340 28.738 -0.014 0.000 1.214 154 Q HN 0.796 nan 8.270 nan 0.000 0.392 155 G N 1.944 110.600 108.800 -0.240 0.000 2.176 155 G HA2 -0.232 3.728 3.960 0.001 0.000 0.232 155 G HA3 -0.232 3.728 3.960 0.001 0.000 0.232 155 G C -0.432 173.949 174.900 -0.864 0.000 0.986 155 G CA -0.144 44.627 45.100 -0.549 0.000 0.643 155 G HN 0.568 nan 8.290 nan 0.000 0.522 156 F N -0.325 119.553 119.950 -0.119 0.000 2.588 156 F HA 0.827 5.354 4.527 0.001 0.000 0.314 156 F C 0.324 175.986 175.800 -0.230 0.000 1.069 156 F CA -0.393 57.505 58.000 -0.169 0.000 0.931 156 F CB 2.594 41.471 39.000 -0.204 0.000 1.260 156 F HN 0.082 nan 8.300 nan 0.000 0.465 157 T N 0.476 114.992 114.554 -0.062 0.000 2.889 157 T HA 0.388 4.738 4.350 0.001 0.000 0.315 157 T C -1.762 172.840 174.700 -0.164 0.000 1.291 157 T CA -0.699 61.303 62.100 -0.163 0.000 1.028 157 T CB 0.701 69.551 68.868 -0.029 0.000 1.235 157 T HN 0.463 nan 8.240 nan 0.000 0.491 158 W N 1.951 123.305 121.300 0.090 0.000 2.202 158 W HA 0.529 5.190 4.660 0.001 0.000 0.332 158 W C 0.180 176.749 176.519 0.083 0.000 1.263 158 W CA 0.040 57.435 57.345 0.083 0.000 1.223 158 W CB 0.468 29.968 29.460 0.068 0.000 1.128 158 W HN 0.551 nan 8.180 nan 0.000 0.573 159 D N 1.102 121.721 120.400 0.365 0.000 2.591 159 D HA 0.355 4.996 4.640 0.001 0.000 0.222 159 D C -0.902 175.549 176.300 0.251 0.000 1.360 159 D CA -0.512 53.638 54.000 0.249 0.000 0.967 159 D CB 0.852 41.762 40.800 0.183 0.000 1.456 159 D HN 0.435 nan 8.370 nan 0.000 0.588 160 A N 3.942 126.887 122.820 0.208 0.000 2.520 160 A HA 0.441 4.761 4.320 0.001 0.000 0.245 160 A C -0.019 177.696 177.584 0.218 0.000 1.072 160 A CA 0.029 52.191 52.037 0.208 0.000 0.761 160 A CB 0.111 19.197 19.000 0.143 0.000 1.004 160 A HN 0.628 nan 8.150 nan 0.000 0.499 161 L N 2.777 124.174 121.223 0.289 0.000 2.257 161 L HA 0.243 4.583 4.340 0.001 0.000 0.290 161 L C -0.147 176.859 176.870 0.226 0.000 1.044 161 L CA -0.725 54.254 54.840 0.231 0.000 0.810 161 L CB 1.181 43.367 42.059 0.211 0.000 1.193 161 L HN 0.690 nan 8.230 nan 0.000 0.425 162 D N 4.090 124.579 120.400 0.148 0.000 2.374 162 D HA 0.136 4.777 4.640 0.001 0.000 0.240 162 D C 0.899 177.233 176.300 0.056 0.000 1.229 162 D CA -0.067 54.011 54.000 0.129 0.000 0.895 162 D CB 0.938 41.799 40.800 0.101 0.000 1.046 162 D HN 0.426 nan 8.370 nan 0.000 0.498 163 L N 2.758 123.993 121.223 0.019 0.000 2.465 163 L HA 0.109 4.449 4.340 0.001 0.000 0.224 163 L C 2.263 179.076 176.870 -0.095 0.000 1.145 163 L CA 0.540 55.323 54.840 -0.094 0.000 0.834 163 L CB 0.005 41.934 42.059 -0.216 0.000 0.944 163 L HN 0.456 nan 8.230 nan 0.000 0.451 164 G N -1.075 107.690 108.800 -0.057 0.000 2.572 164 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 164 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 164 G C 0.460 175.353 174.900 -0.012 0.000 1.133 164 G CA -0.063 45.018 45.100 -0.032 0.000 0.791 164 G HN 0.235 nan 8.290 nan 0.000 0.538 165 D N 0.017 120.415 120.400 -0.003 0.000 2.316 165 D HA 0.178 4.819 4.640 0.001 0.000 0.245 165 D C 1.555 177.844 176.300 -0.017 0.000 1.171 165 D CA -0.577 53.423 54.000 -0.000 0.000 0.856 165 D CB 1.343 42.152 40.800 0.016 0.000 1.090 165 D HN -0.015 nan 8.370 nan 0.000 0.476 166 R N 3.185 123.674 120.500 -0.020 0.000 2.081 166 R HA -0.047 4.293 4.340 0.001 0.000 0.235 166 R C 2.026 178.309 176.300 -0.029 0.000 1.131 166 R CA 2.067 58.148 56.100 -0.031 0.000 0.960 166 R CB -0.816 29.466 30.300 -0.030 0.000 0.856 166 R HN 0.542 nan 8.270 nan 0.000 0.436 167 G N -0.628 108.163 108.800 -0.015 0.000 2.422 167 G HA2 -0.174 3.786 3.960 0.001 0.000 0.218 167 G HA3 -0.174 3.786 3.960 0.001 0.000 0.218 167 G C 1.387 176.284 174.900 -0.005 0.000 1.146 167 G CA 0.927 46.023 45.100 -0.006 0.000 0.769 167 G HN 0.243 nan 8.290 nan 0.000 0.547 168 V N 0.710 120.619 119.914 -0.007 0.000 2.307 168 V HA -0.106 4.015 4.120 0.001 0.000 0.245 168 V C 2.645 178.712 176.094 -0.046 0.000 1.045 168 V CA 1.515 63.808 62.300 -0.011 0.000 1.024 168 V CB -0.452 31.374 31.823 0.005 0.000 0.651 168 V HN 0.357 nan 8.190 nan 0.000 0.449 169 L N 0.340 121.527 121.223 -0.061 0.000 2.042 169 L HA -0.186 4.155 4.340 0.001 0.000 0.210 169 L C 2.353 179.191 176.870 -0.053 0.000 1.076 169 L CA 1.983 56.766 54.840 -0.095 0.000 0.749 169 L CB -0.764 41.235 42.059 -0.099 0.000 0.893 169 L HN 0.214 nan 8.230 nan 0.000 0.432 170 K N -0.535 119.851 120.400 -0.024 0.000 2.097 170 K HA -0.187 4.134 4.320 0.001 0.000 0.206 170 K C 1.983 178.629 176.600 0.077 0.000 1.049 170 K CA 1.791 58.098 56.287 0.033 0.000 0.933 170 K CB -0.133 32.373 32.500 0.008 0.000 0.717 170 K HN 0.512 nan 8.250 nan 0.000 0.442 171 E N 0.553 120.764 120.200 0.019 0.000 2.072 171 E HA -0.193 4.158 4.350 0.001 0.000 0.191 171 E C 1.970 178.547 176.600 -0.039 0.000 0.985 171 E CA 0.769 57.175 56.400 0.009 0.000 0.801 171 E CB -0.028 29.675 29.700 0.005 0.000 0.750 171 E HN 0.107 nan 8.360 nan 0.000 0.452 172 L N 0.516 121.669 121.223 -0.117 0.000 2.027 172 L HA -0.194 4.146 4.340 0.001 0.000 0.206 172 L C 2.295 179.046 176.870 -0.199 0.000 1.074 172 L CA 1.694 56.371 54.840 -0.272 0.000 0.745 172 L CB -0.786 40.973 42.059 -0.499 0.000 0.898 172 L HN 0.138 nan 8.230 nan 0.000 0.433 173 Y N 0.143 120.323 120.300 -0.200 0.000 2.102 173 Y HA -0.329 4.221 4.550 0.001 0.000 0.280 173 Y C 2.323 178.187 175.900 -0.060 0.000 1.178 173 Y CA 2.649 60.678 58.100 -0.120 0.000 1.146 173 Y CB -0.861 37.556 38.460 -0.072 0.000 0.968 173 Y HN 0.243 nan 8.280 nan 0.000 0.504 174 T N 1.232 115.730 114.554 -0.095 0.000 2.777 174 T HA -0.171 4.179 4.350 0.001 0.000 0.266 174 T C 1.799 176.415 174.700 -0.140 0.000 1.040 174 T CA 1.355 63.371 62.100 -0.141 0.000 1.141 174 T CB -0.677 68.211 68.868 0.033 0.000 0.868 174 T HN 0.384 nan 8.240 nan 0.000 0.444 175 L N 1.102 122.272 121.223 -0.090 0.000 2.012 175 L HA -0.040 4.300 4.340 0.001 0.000 0.210 175 L C 2.121 178.943 176.870 -0.080 0.000 1.073 175 L CA 1.750 56.556 54.840 -0.058 0.000 0.748 175 L CB -0.635 41.409 42.059 -0.025 0.000 0.891 175 L HN 0.243 nan 8.230 nan 0.000 0.431 176 L N -0.298 120.846 121.223 -0.132 0.000 2.072 176 L HA -0.181 4.160 4.340 0.001 0.000 0.205 176 L C 2.515 179.385 176.870 -0.000 0.000 1.079 176 L CA 1.473 56.277 54.840 -0.060 0.000 0.752 176 L CB -1.071 40.867 42.059 -0.201 0.000 0.906 176 L HN 0.511 nan 8.230 nan 0.000 0.436 177 N N 0.838 119.421 118.700 -0.195 0.000 2.205 177 N HA -0.239 4.501 4.740 0.001 0.000 0.186 177 N C 1.466 176.924 175.510 -0.088 0.000 1.015 177 N CA 1.705 54.631 53.050 -0.207 0.000 0.862 177 N CB 0.168 38.326 38.487 -0.548 0.000 0.986 177 N HN 0.501 nan 8.380 nan 0.000 0.429 178 E N -1.150 118.993 120.200 -0.095 0.000 2.431 178 E HA 0.163 4.514 4.350 0.001 0.000 0.200 178 E C 0.410 176.956 176.600 -0.090 0.000 0.995 178 E CA 0.080 56.429 56.400 -0.086 0.000 0.915 178 E CB 0.403 30.039 29.700 -0.106 0.000 0.930 178 E HN 0.387 nan 8.360 nan 0.000 0.496 179 N N -0.796 117.879 118.700 -0.042 0.000 2.082 179 N HA 0.012 4.752 4.740 0.001 0.000 0.228 179 N C -0.383 175.203 175.510 0.127 0.000 1.341 179 N CA -0.044 52.988 53.050 -0.030 0.000 0.873 179 N CB 0.820 39.231 38.487 -0.127 0.000 1.137 179 N HN 0.004 nan 8.380 nan 0.000 0.505 180 Y N 2.129 122.452 120.300 0.040 0.000 2.576 180 Y HA 0.265 4.816 4.550 0.001 0.000 0.406 180 Y C 0.816 176.780 175.900 0.108 0.000 1.381 180 Y CA -0.606 57.572 58.100 0.131 0.000 1.763 180 Y CB 0.160 38.772 38.460 0.253 0.000 1.736 180 Y HN -0.344 nan 8.280 nan 0.000 0.634 181 V N 2.785 122.494 119.914 -0.342 0.000 2.540 181 V HA 0.039 4.159 4.120 0.001 0.000 0.297 181 V C -0.304 175.600 176.094 -0.316 0.000 1.024 181 V CA 0.081 62.163 62.300 -0.363 0.000 1.105 181 V CB -0.175 31.414 31.823 -0.390 0.000 0.938 181 V HN 0.555 nan 8.190 nan 0.000 0.482 182 E N 2.995 123.057 120.200 -0.230 0.000 2.235 182 E HA 0.342 4.693 4.350 0.001 0.000 0.265 182 E C -0.603 175.891 176.600 -0.177 0.000 0.940 182 E CA -0.837 55.447 56.400 -0.194 0.000 0.819 182 E CB 1.377 31.009 29.700 -0.114 0.000 1.206 182 E HN 0.863 nan 8.360 nan 0.000 0.409 183 D N 0.794 121.126 120.400 -0.114 0.000 2.393 183 D HA -0.041 4.600 4.640 0.001 0.000 0.246 183 D C 0.052 176.325 176.300 -0.045 0.000 1.275 183 D CA -0.197 53.770 54.000 -0.053 0.000 0.979 183 D CB 0.684 41.519 40.800 0.059 0.000 1.101 183 D HN 0.240 nan 8.370 nan 0.000 0.505 184 D N -0.847 119.537 120.400 -0.027 0.000 2.348 184 D HA -0.064 4.576 4.640 0.001 0.000 0.216 184 D C 0.431 176.707 176.300 -0.041 0.000 0.970 184 D CA 0.649 54.632 54.000 -0.029 0.000 0.889 184 D CB 0.048 40.839 40.800 -0.016 0.000 0.912 184 D HN 0.363 nan 8.370 nan 0.000 0.524 185 D N -0.016 120.355 120.400 -0.049 0.000 2.369 185 D HA 0.022 4.663 4.640 0.001 0.000 0.211 185 D C -0.233 176.004 176.300 -0.105 0.000 1.077 185 D CA -0.093 53.863 54.000 -0.072 0.000 0.842 185 D CB -0.049 40.706 40.800 -0.074 0.000 0.947 185 D HN 0.139 nan 8.370 nan 0.000 0.509 186 N N 0.265 118.904 118.700 -0.101 0.000 2.705 186 N HA -0.197 4.543 4.740 0.001 0.000 0.255 186 N C 0.793 176.184 175.510 -0.199 0.000 1.008 186 N CA 0.353 53.329 53.050 -0.123 0.000 0.742 186 N CB -0.438 37.991 38.487 -0.096 0.000 0.906 186 N HN 0.217 nan 8.380 nan 0.000 0.541 187 M N -1.431 117.987 119.600 -0.303 0.000 2.470 187 M HA 0.229 4.710 4.480 0.001 0.000 0.262 187 M C -0.457 175.301 176.300 -0.903 0.000 1.211 187 M CA 0.824 55.736 55.300 -0.646 0.000 1.125 187 M CB 0.384 32.457 32.600 -0.878 0.000 1.480 187 M HN 0.044 nan 8.290 nan 0.000 0.541 188 F N 0.311 120.222 119.950 -0.065 0.000 2.569 188 F HA 0.576 5.104 4.527 0.001 0.000 0.312 188 F C -0.038 175.682 175.800 -0.134 0.000 1.109 188 F CA -0.934 57.027 58.000 -0.065 0.000 0.919 188 F CB 1.512 40.496 39.000 -0.027 0.000 1.211 188 F HN -0.169 nan 8.300 nan 0.000 0.446 189 R N 2.348 122.886 120.500 0.063 0.000 2.686 189 R HA 0.564 4.904 4.340 0.001 0.000 0.286 189 R C -1.192 175.137 176.300 0.049 0.000 0.969 189 R CA -0.777 55.301 56.100 -0.036 0.000 0.898 189 R CB 1.432 31.734 30.300 0.002 0.000 1.183 189 R HN 0.642 nan 8.270 nan 0.000 0.456 190 F N 1.645 121.669 119.950 0.123 0.000 2.602 190 F HA -0.058 4.469 4.527 0.001 0.000 0.367 190 F C 1.062 176.904 175.800 0.071 0.000 1.126 190 F CA 0.337 58.380 58.000 0.071 0.000 1.321 190 F CB 0.566 39.660 39.000 0.156 0.000 1.094 190 F HN 0.494 nan 8.300 nan 0.000 0.594 191 D N 3.285 123.801 120.400 0.194 0.000 2.634 191 D HA 0.150 4.790 4.640 0.001 0.000 0.318 191 D C -1.026 175.324 176.300 0.083 0.000 1.226 191 D CA -0.412 53.665 54.000 0.129 0.000 0.899 191 D CB -0.319 40.554 40.800 0.123 0.000 1.025 191 D HN 0.200 nan 8.370 nan 0.000 0.501 192 Y N 1.043 121.384 120.300 0.068 0.000 2.632 192 Y HA 0.056 4.607 4.550 0.001 0.000 0.329 192 Y C 1.660 177.679 175.900 0.198 0.000 1.174 192 Y CA 0.001 58.095 58.100 -0.010 0.000 1.469 192 Y CB 0.512 38.949 38.460 -0.040 0.000 1.242 192 Y HN 0.163 nan 8.280 nan 0.000 0.540 193 S N 4.037 119.932 115.700 0.325 0.000 2.614 193 S HA 0.243 4.714 4.470 0.001 0.000 0.265 193 S C -1.915 172.822 174.600 0.228 0.000 1.303 193 S CA -1.272 57.090 58.200 0.271 0.000 1.000 193 S CB 1.548 64.850 63.200 0.169 0.000 0.935 193 S HN 0.399 nan 8.310 nan 0.000 0.551 194 P HA -0.089 nan 4.420 nan 0.000 0.215 194 P C 1.092 178.411 177.300 0.032 0.000 1.157 194 P CA 1.309 64.398 63.100 -0.018 0.000 0.868 194 P CB -0.030 31.582 31.700 -0.145 0.000 0.788 195 E N -1.444 118.781 120.200 0.042 0.000 2.110 195 E HA -0.164 4.187 4.350 0.001 0.000 0.193 195 E C 1.795 178.474 176.600 0.132 0.000 0.988 195 E CA 0.938 57.368 56.400 0.051 0.000 0.804 195 E CB -1.242 28.470 29.700 0.021 0.000 0.745 195 E HN 0.255 nan 8.360 nan 0.000 0.458 196 F N 0.660 120.667 119.950 0.095 0.000 2.102 196 F HA -0.162 4.365 4.527 0.001 0.000 0.298 196 F C 1.784 177.721 175.800 0.229 0.000 1.105 196 F CA 1.194 59.326 58.000 0.220 0.000 1.239 196 F CB -0.013 39.151 39.000 0.273 0.000 0.991 196 F HN -0.036 nan 8.300 nan 0.000 0.474 197 L N -0.170 121.261 121.223 0.346 0.000 2.079 197 L HA -0.274 4.066 4.340 0.001 0.000 0.210 197 L C 2.419 179.245 176.870 -0.072 0.000 1.081 197 L CA 1.191 56.045 54.840 0.024 0.000 0.752 197 L CB -0.799 41.155 42.059 -0.176 0.000 0.896 197 L HN 0.253 nan 8.230 nan 0.000 0.433 198 L N -1.692 119.507 121.223 -0.040 0.000 2.083 198 L HA -0.237 4.103 4.340 0.001 0.000 0.209 198 L C 2.437 179.302 176.870 -0.008 0.000 1.083 198 L CA 1.334 56.122 54.840 -0.086 0.000 0.752 198 L CB -0.526 41.491 42.059 -0.069 0.000 0.899 198 L HN 0.427 nan 8.230 nan 0.000 0.433 199 W N 0.771 121.976 121.300 -0.158 0.000 2.379 199 W HA -0.189 4.471 4.660 0.001 0.000 0.307 199 W C 2.455 178.969 176.519 -0.008 0.000 1.200 199 W CA 1.627 58.864 57.345 -0.180 0.000 1.297 199 W CB -0.199 29.024 29.460 -0.395 0.000 1.140 199 W HN 0.074 nan 8.180 nan 0.000 0.507 200 A N -0.193 122.585 122.820 -0.071 0.000 1.929 200 A HA -0.040 4.281 4.320 0.001 0.000 0.216 200 A C 2.011 179.663 177.584 0.113 0.000 1.176 200 A CA 1.626 53.667 52.037 0.006 0.000 0.628 200 A CB -0.720 18.430 19.000 0.251 0.000 0.816 200 A HN 0.373 nan 8.150 nan 0.000 0.444 201 L N -1.942 119.273 121.223 -0.014 0.000 2.556 201 L HA 0.193 4.534 4.340 0.001 0.000 0.226 201 L C 1.166 178.016 176.870 -0.033 0.000 1.089 201 L CA 0.130 54.959 54.840 -0.019 0.000 0.864 201 L CB 0.179 42.062 42.059 -0.293 0.000 1.067 201 L HN 0.155 nan 8.230 nan 0.000 0.477 202 R N 0.799 121.158 120.500 -0.236 0.000 3.135 202 R HA 0.245 4.585 4.340 0.001 0.000 0.343 202 R C -2.359 173.715 176.300 -0.377 0.000 1.227 202 R CA -1.419 54.368 56.100 -0.522 0.000 1.227 202 R CB 0.441 30.187 30.300 -0.922 0.000 1.436 202 R HN 0.066 nan 8.270 nan 0.000 0.595 203 P HA 0.215 nan 4.420 nan 0.000 0.277 203 P C -2.629 174.485 177.300 -0.309 0.000 1.271 203 P CA -1.775 60.746 63.100 -0.964 0.000 0.795 203 P CB -0.005 31.294 31.700 -0.667 0.000 1.101 204 P HA 0.042 nan 4.420 nan 0.000 0.261 204 P C 0.976 178.259 177.300 -0.028 0.000 1.183 204 P CA 1.683 64.713 63.100 -0.116 0.000 0.761 204 P CB -0.473 31.159 31.700 -0.113 0.000 0.785 205 G N 2.206 110.960 108.800 -0.076 0.000 2.175 205 G HA2 -0.171 3.789 3.960 0.001 0.000 0.244 205 G HA3 -0.171 3.789 3.960 0.001 0.000 0.244 205 G C 0.096 174.913 174.900 -0.139 0.000 0.982 205 G CA -0.207 44.821 45.100 -0.121 0.000 0.641 205 G HN 0.667 nan 8.290 nan 0.000 0.527 206 W N 0.592 121.842 121.300 -0.082 0.000 2.209 206 W HA 0.542 5.203 4.660 0.002 0.000 0.344 206 W C -0.471 175.917 176.519 -0.220 0.000 1.285 206 W CA -0.395 56.914 57.345 -0.060 0.000 1.267 206 W CB 0.174 29.635 29.460 0.001 0.000 1.167 206 W HN 0.167 nan 8.180 nan 0.000 0.574 207 L N 5.175 126.280 121.223 -0.196 0.000 2.386 207 L HA 0.219 4.560 4.340 0.001 0.000 0.271 207 L C -1.021 175.676 176.870 -0.289 0.000 0.993 207 L CA -2.253 52.242 54.840 -0.575 0.000 0.819 207 L CB 2.601 43.984 42.059 -1.126 0.000 1.294 207 L HN 0.160 nan 8.230 nan 0.000 0.414 208 P HA -0.166 nan 4.420 nan 0.000 0.217 208 P C 0.918 178.184 177.300 -0.057 0.000 1.150 208 P CA 1.047 64.140 63.100 -0.012 0.000 0.832 208 P CB 0.380 32.104 31.700 0.039 0.000 0.787 209 Q N -1.782 117.943 119.800 -0.124 0.000 2.364 209 Q HA -0.099 4.241 4.340 0.001 0.000 0.207 209 Q C 1.437 177.531 176.000 0.157 0.000 0.970 209 Q CA 0.905 56.698 55.803 -0.017 0.000 0.888 209 Q CB -0.360 28.337 28.738 -0.069 0.000 0.951 209 Q HN 0.442 nan 8.270 nan 0.000 0.469 210 W N 0.230 121.465 121.300 -0.109 0.000 3.256 210 W HA 0.051 4.712 4.660 0.000 0.000 0.269 210 W C 0.108 176.656 176.519 0.049 0.000 1.310 210 W CA -0.278 57.022 57.345 -0.074 0.000 1.673 210 W CB -0.047 29.380 29.460 -0.055 0.000 1.115 210 W HN 0.086 nan 8.180 nan 0.000 0.686 211 H N -0.163 119.065 119.070 0.263 0.000 2.741 211 H HA 0.176 4.733 4.556 0.001 0.000 0.261 211 H C 0.013 175.450 175.328 0.181 0.000 1.365 211 H CA -1.158 55.039 56.048 0.249 0.000 1.266 211 H CB 0.373 30.357 29.762 0.369 0.000 1.485 211 H HN -0.242 nan 8.280 nan 0.000 0.529 212 C N 3.736 123.008 119.300 -0.047 0.000 2.203 212 C HA 0.707 5.168 4.460 0.001 0.000 0.325 212 C C 1.079 176.144 174.990 0.125 0.000 1.156 212 C CA -0.331 58.704 59.018 0.027 0.000 1.597 212 C CB -1.458 26.235 27.740 -0.078 0.000 2.148 212 C HN 0.869 nan 8.230 nan 0.000 0.472 213 G N 4.176 113.195 108.800 0.366 0.000 2.462 213 G HA2 0.627 4.588 3.960 0.001 0.000 0.319 213 G HA3 0.627 4.588 3.960 0.001 0.000 0.319 213 G C -1.143 173.968 174.900 0.352 0.000 1.171 213 G CA -0.277 45.075 45.100 0.420 0.000 0.920 213 G HN 0.727 nan 8.290 nan 0.000 0.499 214 V N 1.060 121.113 119.914 0.231 0.000 2.531 214 V HA 0.559 4.679 4.120 0.001 0.000 0.301 214 V C -0.053 176.104 176.094 0.106 0.000 1.034 214 V CA -0.731 61.618 62.300 0.081 0.000 0.865 214 V CB 1.618 33.394 31.823 -0.079 0.000 0.995 214 V HN 0.796 nan 8.190 nan 0.000 0.424 215 R N 2.511 123.073 120.500 0.104 0.000 2.854 215 R HA 0.707 5.047 4.340 0.001 0.000 0.271 215 R C -1.203 175.187 176.300 0.150 0.000 0.996 215 R CA -0.960 55.213 56.100 0.122 0.000 0.961 215 R CB 2.443 32.797 30.300 0.091 0.000 1.182 215 R HN 0.477 nan 8.270 nan 0.000 0.479 216 V N 2.697 122.682 119.914 0.118 0.000 2.529 216 V HA -0.061 4.059 4.120 0.001 0.000 0.292 216 V C 1.657 177.700 176.094 -0.085 0.000 1.028 216 V CA 0.178 62.457 62.300 -0.034 0.000 1.074 216 V CB 1.237 33.024 31.823 -0.060 0.000 0.958 216 V HN 0.673 nan 8.190 nan 0.000 0.481 217 V N 4.299 124.114 119.914 -0.165 0.000 2.287 217 V HA -0.230 3.890 4.120 0.001 0.000 0.248 217 V C 2.380 178.426 176.094 -0.081 0.000 1.053 217 V CA 2.615 64.850 62.300 -0.109 0.000 1.027 217 V CB -0.640 31.104 31.823 -0.132 0.000 0.646 217 V HN 1.112 nan 8.190 nan 0.000 0.447 218 S N 0.710 116.346 115.700 -0.106 0.000 2.371 218 S HA -0.143 4.328 4.470 0.001 0.000 0.224 218 S C 2.002 176.571 174.600 -0.050 0.000 1.029 218 S CA 1.420 59.576 58.200 -0.074 0.000 0.978 218 S CB -0.473 62.676 63.200 -0.086 0.000 0.833 218 S HN 0.709 nan 8.310 nan 0.000 0.466 219 S N 0.435 116.105 115.700 -0.051 0.000 2.492 219 S HA 0.279 4.750 4.470 0.001 0.000 0.218 219 S C 0.865 175.458 174.600 -0.011 0.000 1.016 219 S CA -0.088 58.094 58.200 -0.029 0.000 0.916 219 S CB -0.184 62.996 63.200 -0.033 0.000 0.791 219 S HN 0.334 nan 8.310 nan 0.000 0.513 220 R N 0.468 120.963 120.500 -0.008 0.000 3.954 220 R HA -0.115 4.225 4.340 0.001 0.000 0.422 220 R C -0.040 176.279 176.300 0.032 0.000 1.091 220 R CA 1.127 57.237 56.100 0.017 0.000 1.168 220 R CB -2.479 27.833 30.300 0.020 0.000 1.752 220 R HN 0.734 nan 8.270 nan 0.000 0.547 221 K N 1.719 122.135 120.400 0.026 0.000 2.484 221 K HA 0.052 4.372 4.320 0.001 0.000 0.280 221 K C 0.086 176.727 176.600 0.068 0.000 1.013 221 K CA -0.115 56.195 56.287 0.039 0.000 1.029 221 K CB 0.279 32.789 32.500 0.017 0.000 0.902 221 K HN 0.063 nan 8.250 nan 0.000 0.481 222 L N 6.422 127.692 121.223 0.077 0.000 2.361 222 L HA 0.031 4.371 4.340 0.001 0.000 0.278 222 L C 0.413 177.359 176.870 0.128 0.000 1.113 222 L CA 0.416 55.315 54.840 0.099 0.000 0.849 222 L CB 1.191 43.297 42.059 0.078 0.000 1.155 222 L HN 0.612 nan 8.230 nan 0.000 0.452 223 V N 1.676 121.670 119.914 0.134 0.000 3.451 223 V HA 0.701 4.821 4.120 0.001 0.000 0.288 223 V C 0.489 176.652 176.094 0.114 0.000 1.502 223 V CA 0.391 62.778 62.300 0.145 0.000 1.026 223 V CB -0.103 31.779 31.823 0.098 0.000 0.840 223 V HN 0.791 nan 8.190 nan 0.000 0.437 224 G N -0.380 108.490 108.800 0.117 0.000 2.704 224 G HA2 0.691 4.652 3.960 0.001 0.000 0.293 224 G HA3 0.691 4.652 3.960 0.001 0.000 0.293 224 G C -2.171 172.889 174.900 0.268 0.000 1.421 224 G CA -0.747 44.431 45.100 0.130 0.000 0.870 224 G HN 0.260 nan 8.290 nan 0.000 0.492 225 F N 0.026 120.019 119.950 0.072 0.000 2.678 225 F HA 0.808 5.336 4.527 0.001 0.000 0.308 225 F C -1.509 174.351 175.800 0.101 0.000 1.118 225 F CA -0.967 57.085 58.000 0.087 0.000 0.959 225 F CB 1.899 40.921 39.000 0.038 0.000 1.305 225 F HN 0.578 nan 8.300 nan 0.000 0.443 226 I N 3.070 123.203 120.570 -0.727 0.000 2.842 226 I HA 0.638 4.808 4.170 0.001 0.000 0.297 226 I C -1.660 173.964 176.117 -0.822 0.000 1.380 226 I CA -0.211 60.774 61.300 -0.525 0.000 1.018 226 I CB 2.219 40.083 38.000 -0.226 0.000 1.311 226 I HN 0.751 nan 8.210 nan 0.000 0.439 227 S N 5.187 120.661 115.700 -0.377 0.000 2.569 227 S HA 0.961 5.432 4.470 0.001 0.000 0.280 227 S C -1.039 173.539 174.600 -0.036 0.000 1.111 227 S CA -0.518 57.603 58.200 -0.132 0.000 0.887 227 S CB 2.054 65.354 63.200 0.167 0.000 1.095 227 S HN 0.946 nan 8.310 nan 0.000 0.476 228 A N 1.943 124.771 122.820 0.013 0.000 2.371 228 A HA 0.855 5.175 4.320 0.001 0.000 0.311 228 A C -0.402 177.299 177.584 0.195 0.000 1.068 228 A CA -1.038 50.926 52.037 -0.122 0.000 0.744 228 A CB 0.706 19.276 19.000 -0.716 0.000 1.239 228 A HN 1.479 nan 8.150 nan 0.000 0.435 229 I N -0.222 120.456 120.570 0.179 0.000 2.689 229 I HA 0.726 4.897 4.170 0.001 0.000 0.299 229 I C -2.810 173.472 176.117 0.274 0.000 1.059 229 I CA -2.872 58.641 61.300 0.356 0.000 1.055 229 I CB 2.734 40.943 38.000 0.348 0.000 1.243 229 I HN 0.322 nan 8.210 nan 0.000 0.425 230 P HA 0.369 nan 4.420 nan 0.000 0.275 230 P C -0.960 176.471 177.300 0.217 0.000 1.227 230 P CA -0.075 63.208 63.100 0.304 0.000 0.781 230 P CB 1.401 33.298 31.700 0.329 0.000 0.906 231 A N 2.706 125.621 122.820 0.159 0.000 2.488 231 A HA 0.408 4.728 4.320 0.001 0.000 0.295 231 A C -0.715 176.935 177.584 0.109 0.000 1.045 231 A CA -0.747 51.377 52.037 0.145 0.000 0.703 231 A CB 0.928 20.004 19.000 0.126 0.000 1.271 231 A HN 0.475 nan 8.150 nan 0.000 0.400 232 N N 1.997 120.763 118.700 0.110 0.000 2.444 232 N HA 0.416 5.157 4.740 0.001 0.000 0.271 232 N C -0.862 174.694 175.510 0.077 0.000 1.069 232 N CA 0.073 53.173 53.050 0.084 0.000 0.965 232 N CB 1.149 39.691 38.487 0.092 0.000 1.092 232 N HN 0.487 nan 8.380 nan 0.000 0.476 233 I N 2.074 122.667 120.570 0.038 0.000 2.436 233 I HA 0.129 4.300 4.170 0.001 0.000 0.289 233 I C 0.182 176.305 176.117 0.010 0.000 1.010 233 I CA -0.495 60.824 61.300 0.030 0.000 1.098 233 I CB 1.530 39.527 38.000 -0.005 0.000 1.266 233 I HN 0.372 nan 8.210 nan 0.000 0.434 234 H N 7.004 126.060 119.070 -0.025 0.000 2.594 234 H HA 0.400 4.957 4.556 0.001 0.000 0.304 234 H C -1.321 173.980 175.328 -0.045 0.000 1.068 234 H CA -0.419 55.613 56.048 -0.027 0.000 1.308 234 H CB 1.653 31.419 29.762 0.006 0.000 1.409 234 H HN 0.442 nan 8.280 nan 0.000 0.460 235 I N 7.245 127.679 120.570 -0.226 0.000 2.439 235 I HA 0.136 4.307 4.170 0.001 0.000 0.283 235 I C -0.866 175.260 176.117 0.016 0.000 1.023 235 I CA -0.042 61.198 61.300 -0.101 0.000 1.100 235 I CB -0.309 37.616 38.000 -0.125 0.000 1.238 235 I HN 0.718 nan 8.210 nan 0.000 0.445 236 Y N 3.897 124.247 120.300 0.084 0.000 2.864 236 Y HA -0.415 4.135 4.550 0.001 0.000 0.468 236 Y C 1.209 177.078 175.900 -0.051 0.000 1.175 236 Y CA 1.820 59.951 58.100 0.052 0.000 2.601 236 Y CB -1.137 37.338 38.460 0.024 0.000 1.207 236 Y HN 0.566 nan 8.280 nan 0.000 0.627 237 D N 0.503 120.964 120.400 0.100 0.000 2.336 237 D HA 0.117 4.757 4.640 0.001 0.000 0.229 237 D C -0.079 176.163 176.300 -0.097 0.000 1.061 237 D CA 1.033 55.029 54.000 -0.007 0.000 0.875 237 D CB -0.181 40.608 40.800 -0.017 0.000 0.904 237 D HN 0.236 nan 8.370 nan 0.000 0.525 238 T N 0.595 115.035 114.554 -0.190 0.000 2.841 238 T HA 0.305 4.655 4.350 0.001 0.000 0.283 238 T C -0.094 174.390 174.700 -0.361 0.000 1.000 238 T CA -0.674 61.326 62.100 -0.166 0.000 0.977 238 T CB 2.505 71.386 68.868 0.021 0.000 0.979 238 T HN -0.129 nan 8.240 nan 0.000 0.446 239 E N 2.410 122.484 120.200 -0.210 0.000 2.133 239 E HA 0.391 4.741 4.350 0.001 0.000 0.274 239 E C -0.499 176.028 176.600 -0.122 0.000 0.930 239 E CA -0.846 55.470 56.400 -0.139 0.000 0.770 239 E CB 1.198 30.901 29.700 0.004 0.000 1.104 239 E HN 0.151 nan 8.360 nan 0.000 0.403 240 K N 2.509 122.813 120.400 -0.161 0.000 2.378 240 K HA 0.333 4.653 4.320 0.001 0.000 0.252 240 K C -0.884 175.692 176.600 -0.040 0.000 0.931 240 K CA -1.069 55.138 56.287 -0.134 0.000 0.794 240 K CB 1.908 34.222 32.500 -0.309 0.000 1.181 240 K HN 0.235 nan 8.250 nan 0.000 0.425 241 K N 2.810 123.221 120.400 0.019 0.000 2.383 241 K HA 0.238 4.558 4.320 0.001 0.000 0.286 241 K C 0.317 176.951 176.600 0.056 0.000 1.051 241 K CA 0.545 56.864 56.287 0.054 0.000 0.974 241 K CB 0.382 32.928 32.500 0.078 0.000 0.968 241 K HN 0.389 nan 8.250 nan 0.000 0.475 242 M N 1.247 120.879 119.600 0.053 0.000 2.788 242 M HA 0.514 4.995 4.480 0.001 0.000 0.291 242 M C -0.609 175.708 176.300 0.028 0.000 1.213 242 M CA -1.460 53.868 55.300 0.047 0.000 0.768 242 M CB 1.872 34.498 32.600 0.043 0.000 1.766 242 M HN 0.320 nan 8.290 nan 0.000 0.460 243 V N -1.744 118.152 119.914 -0.031 0.000 2.919 243 V HA 0.613 4.734 4.120 0.001 0.000 0.316 243 V C -1.007 175.077 176.094 -0.017 0.000 1.077 243 V CA -0.769 61.476 62.300 -0.091 0.000 0.977 243 V CB 1.791 33.386 31.823 -0.381 0.000 1.039 243 V HN 0.833 nan 8.190 nan 0.000 0.441 244 E N 3.237 123.443 120.200 0.010 0.000 2.156 244 E HA 0.527 4.877 4.350 0.001 0.000 0.279 244 E C -1.156 175.450 176.600 0.010 0.000 0.965 244 E CA -0.749 55.677 56.400 0.044 0.000 0.789 244 E CB 2.012 31.747 29.700 0.060 0.000 1.098 244 E HN 0.509 nan 8.360 nan 0.000 0.397 245 I N 3.008 123.591 120.570 0.022 0.000 2.359 245 I HA 0.360 4.530 4.170 0.001 0.000 0.294 245 I C 0.093 176.211 176.117 0.001 0.000 0.987 245 I CA -0.436 60.847 61.300 -0.028 0.000 1.225 245 I CB 0.775 38.716 38.000 -0.100 0.000 1.366 245 I HN 0.527 nan 8.210 nan 0.000 0.466 246 N N 4.118 122.813 118.700 -0.008 0.000 2.825 246 N HA 0.441 5.181 4.740 0.001 0.000 0.253 246 N C -0.397 175.135 175.510 0.037 0.000 1.426 246 N CA -0.483 52.503 53.050 -0.106 0.000 0.851 246 N CB 1.576 39.868 38.487 -0.324 0.000 1.470 246 N HN 0.443 nan 8.380 nan 0.000 0.517 247 F N -0.976 119.057 119.950 0.139 0.000 3.057 247 F HA -0.222 4.305 4.527 0.001 0.000 0.287 247 F C 0.599 176.518 175.800 0.198 0.000 0.834 247 F CA -0.020 58.007 58.000 0.046 0.000 1.147 247 F CB -0.965 38.020 39.000 -0.024 0.000 1.245 247 F HN 0.330 nan 8.300 nan 0.000 0.509 248 L N 1.456 122.870 121.223 0.319 0.000 2.534 248 L HA 0.250 4.591 4.340 0.001 0.000 0.271 248 L C 0.208 177.288 176.870 0.349 0.000 1.178 248 L CA 0.535 55.513 54.840 0.230 0.000 0.907 248 L CB 0.699 42.836 42.059 0.130 0.000 1.164 248 L HN 0.491 nan 8.230 nan 0.000 0.482 249 C N 5.179 124.650 119.300 0.285 0.000 2.701 249 C HA 0.647 5.107 4.460 0.001 0.000 0.336 249 C C -0.650 174.444 174.990 0.173 0.000 1.123 249 C CA -0.491 58.701 59.018 0.290 0.000 1.326 249 C CB 1.500 29.447 27.740 0.345 0.000 1.833 249 C HN 0.609 nan 8.230 nan 0.000 0.473 250 V N 5.950 125.936 119.914 0.120 0.000 2.540 250 V HA 0.429 4.549 4.120 0.001 0.000 0.302 250 V C 0.174 176.320 176.094 0.088 0.000 1.035 250 V CA -0.494 61.848 62.300 0.070 0.000 0.873 250 V CB 1.459 33.285 31.823 0.005 0.000 0.992 250 V HN 0.942 nan 8.190 nan 0.000 0.428 251 H N 3.374 122.451 119.070 0.012 0.000 3.038 251 H HA 0.036 4.592 4.556 0.001 0.000 0.338 251 H C 1.149 176.483 175.328 0.012 0.000 1.041 251 H CA 0.979 57.040 56.048 0.021 0.000 1.394 251 H CB 0.860 30.634 29.762 0.020 0.000 1.357 251 H HN 0.654 nan 8.280 nan 0.000 0.600 252 K N 2.859 123.235 120.400 -0.039 0.000 2.127 252 K HA -0.185 4.136 4.320 0.001 0.000 0.208 252 K C 1.834 178.534 176.600 0.166 0.000 1.047 252 K CA 2.028 58.345 56.287 0.051 0.000 0.927 252 K CB 0.067 32.548 32.500 -0.031 0.000 0.716 252 K HN 0.599 nan 8.250 nan 0.000 0.450 253 K N 0.548 121.166 120.400 0.363 0.000 2.487 253 K HA -0.006 4.314 4.320 0.001 0.000 0.192 253 K C 1.306 177.964 176.600 0.096 0.000 1.027 253 K CA 0.609 57.001 56.287 0.175 0.000 1.054 253 K CB 0.300 32.873 32.500 0.122 0.000 0.824 253 K HN 0.157 nan 8.250 nan 0.000 0.510 254 L N 1.245 122.524 121.223 0.094 0.000 2.808 254 L HA 0.225 4.565 4.340 0.001 0.000 0.246 254 L C -0.063 176.792 176.870 -0.025 0.000 1.153 254 L CA -0.414 54.425 54.840 -0.003 0.000 0.956 254 L CB 0.429 42.435 42.059 -0.088 0.000 1.270 254 L HN 0.108 nan 8.230 nan 0.000 0.528 255 R N 0.106 120.614 120.500 0.012 0.000 2.643 255 R HA 0.100 4.441 4.340 0.001 0.000 0.270 255 R C 0.783 177.077 176.300 -0.010 0.000 1.061 255 R CA 0.185 56.285 56.100 -0.001 0.000 1.107 255 R CB 0.647 30.955 30.300 0.014 0.000 0.999 255 R HN 0.122 nan 8.270 nan 0.000 0.460 256 S N 0.940 116.630 115.700 -0.016 0.000 3.698 256 S HA -0.145 4.325 4.470 0.001 0.000 0.338 256 S C 0.362 174.949 174.600 -0.022 0.000 1.089 256 S CA 1.299 59.491 58.200 -0.014 0.000 0.991 256 S CB -0.786 62.413 63.200 -0.002 0.000 0.909 256 S HN 0.632 nan 8.310 nan 0.000 0.485 257 K N 0.140 120.513 120.400 -0.046 0.000 2.469 257 K HA 0.247 4.567 4.320 0.001 0.000 0.204 257 K C 0.455 177.009 176.600 -0.076 0.000 1.047 257 K CA -0.588 55.668 56.287 -0.052 0.000 1.072 257 K CB 0.440 32.904 32.500 -0.060 0.000 0.863 257 K HN 0.177 nan 8.250 nan 0.000 0.530 258 R N 0.008 120.458 120.500 -0.083 0.000 3.656 258 R HA -0.136 4.205 4.340 0.001 0.000 0.297 258 R C 0.747 176.955 176.300 -0.153 0.000 1.166 258 R CA 0.360 56.396 56.100 -0.107 0.000 0.799 258 R CB -3.004 27.251 30.300 -0.075 0.000 1.285 258 R HN 0.074 nan 8.270 nan 0.000 0.477 259 V N -0.468 119.341 119.914 -0.174 0.000 2.488 259 V HA -0.140 3.980 4.120 0.001 0.000 0.246 259 V C 2.596 178.573 176.094 -0.195 0.000 1.046 259 V CA 2.053 64.225 62.300 -0.212 0.000 1.053 259 V CB -0.295 31.362 31.823 -0.276 0.000 0.679 259 V HN 0.558 nan 8.190 nan 0.000 0.458 260 A N 0.867 123.574 122.820 -0.188 0.000 1.892 260 A HA -0.156 4.164 4.320 0.001 0.000 0.218 260 A C 0.521 177.865 177.584 -0.401 0.000 1.188 260 A CA 2.225 54.134 52.037 -0.214 0.000 0.631 260 A CB -1.940 16.970 19.000 -0.150 0.000 0.822 260 A HN 0.523 nan 8.150 nan 0.000 0.447 261 P HA -0.104 nan 4.420 nan 0.000 0.216 261 P C 1.541 178.449 177.300 -0.653 0.000 1.150 261 P CA 1.488 63.947 63.100 -1.067 0.000 0.837 261 P CB -0.157 31.015 31.700 -0.881 0.000 0.786 262 V N -0.837 118.883 119.914 -0.323 0.000 2.358 262 V HA -0.203 3.918 4.120 0.001 0.000 0.246 262 V C 2.439 178.562 176.094 0.048 0.000 1.047 262 V CA 1.475 63.715 62.300 -0.101 0.000 1.035 262 V CB -1.399 30.435 31.823 0.018 0.000 0.658 262 V HN 0.051 nan 8.190 nan 0.000 0.452 263 L N -0.525 120.711 121.223 0.023 0.000 2.042 263 L HA -0.205 4.136 4.340 0.001 0.000 0.210 263 L C 2.398 179.199 176.870 -0.116 0.000 1.076 263 L CA 1.792 56.674 54.840 0.070 0.000 0.749 263 L CB -0.441 41.623 42.059 0.008 0.000 0.893 263 L HN 0.266 nan 8.230 nan 0.000 0.432 264 I N -0.947 119.471 120.570 -0.254 0.000 2.202 264 I HA -0.274 3.897 4.170 0.001 0.000 0.242 264 I C 2.713 178.674 176.117 -0.261 0.000 1.091 264 I CA 1.189 62.312 61.300 -0.295 0.000 1.368 264 I CB -0.309 37.456 38.000 -0.392 0.000 1.058 264 I HN 0.166 nan 8.210 nan 0.000 0.410 265 R N 0.295 120.639 120.500 -0.260 0.000 2.096 265 R HA -0.209 4.132 4.340 0.001 0.000 0.235 265 R C 2.225 178.441 176.300 -0.141 0.000 1.127 265 R CA 1.463 57.404 56.100 -0.265 0.000 0.968 265 R CB -0.270 29.688 30.300 -0.570 0.000 0.861 265 R HN 0.280 nan 8.270 nan 0.000 0.440 266 E N 1.203 121.338 120.200 -0.108 0.000 2.072 266 E HA -0.151 4.199 4.350 0.001 0.000 0.191 266 E C 1.681 178.125 176.600 -0.259 0.000 0.985 266 E CA 0.862 57.163 56.400 -0.165 0.000 0.801 266 E CB -0.182 29.145 29.700 -0.622 0.000 0.750 266 E HN 0.122 nan 8.360 nan 0.000 0.452 267 I N 0.394 120.798 120.570 -0.277 0.000 2.286 267 I HA -0.226 3.944 4.170 0.001 0.000 0.248 267 I C 1.932 177.823 176.117 -0.376 0.000 1.115 267 I CA 1.515 62.626 61.300 -0.315 0.000 1.392 267 I CB -0.577 37.230 38.000 -0.322 0.000 1.065 267 I HN 0.127 nan 8.210 nan 0.000 0.418 268 T N 0.560 114.878 114.554 -0.393 0.000 2.635 268 T HA -0.272 4.078 4.350 0.001 0.000 0.267 268 T C 2.094 176.454 174.700 -0.566 0.000 1.040 268 T CA 1.845 63.619 62.100 -0.544 0.000 1.156 268 T CB -0.365 68.211 68.868 -0.487 0.000 0.863 268 T HN 0.358 nan 8.240 nan 0.000 0.430 269 R N 0.798 121.150 120.500 -0.247 0.000 2.081 269 R HA -0.043 4.297 4.340 0.001 0.000 0.235 269 R C 2.581 178.840 176.300 -0.068 0.000 1.131 269 R CA 1.323 57.378 56.100 -0.076 0.000 0.960 269 R CB -0.077 30.245 30.300 0.037 0.000 0.856 269 R HN 0.335 nan 8.270 nan 0.000 0.436 270 R N -0.407 120.031 120.500 -0.103 0.000 2.115 270 R HA -0.049 4.291 4.340 0.001 0.000 0.230 270 R C 2.220 178.634 176.300 0.191 0.000 1.111 270 R CA 1.200 57.318 56.100 0.030 0.000 0.976 270 R CB -0.037 30.291 30.300 0.047 0.000 0.870 270 R HN 0.113 nan 8.270 nan 0.000 0.445 271 V N -0.097 119.772 119.914 -0.076 0.000 2.407 271 V HA -0.201 3.920 4.120 0.001 0.000 0.245 271 V C 1.786 177.871 176.094 -0.015 0.000 1.041 271 V CA 1.604 63.834 62.300 -0.118 0.000 1.040 271 V CB -0.563 30.940 31.823 -0.533 0.000 0.671 271 V HN 0.405 nan 8.190 nan 0.000 0.455 272 H N -0.357 118.617 119.070 -0.159 0.000 2.390 272 H HA -0.157 4.400 4.556 0.001 0.000 0.298 272 H C 2.284 177.529 175.328 -0.137 0.000 1.106 272 H CA 1.365 57.264 56.048 -0.249 0.000 1.297 272 H CB -0.041 29.710 29.762 -0.018 0.000 1.375 272 H HN 0.302 nan 8.280 nan 0.000 0.509 273 L N 0.643 121.928 121.223 0.104 0.000 2.191 273 L HA -0.147 4.194 4.340 0.001 0.000 0.212 273 L C 1.606 178.502 176.870 0.043 0.000 1.103 273 L CA 0.891 55.773 54.840 0.070 0.000 0.769 273 L CB -0.041 42.049 42.059 0.052 0.000 0.908 273 L HN 0.324 nan 8.230 nan 0.000 0.438 274 E N 0.006 120.249 120.200 0.071 0.000 2.437 274 E HA 0.094 4.445 4.350 0.001 0.000 0.189 274 E C 1.258 177.866 176.600 0.014 0.000 1.054 274 E CA 0.643 57.077 56.400 0.057 0.000 0.874 274 E CB 0.459 30.256 29.700 0.162 0.000 1.011 274 E HN 0.432 nan 8.360 nan 0.000 0.474 275 G N 1.796 110.543 108.800 -0.088 0.000 2.176 275 G HA2 -0.230 3.730 3.960 0.001 0.000 0.252 275 G HA3 -0.230 3.730 3.960 0.001 0.000 0.252 275 G C 0.161 174.879 174.900 -0.304 0.000 1.024 275 G CA -0.049 44.963 45.100 -0.148 0.000 0.755 275 G HN 0.180 nan 8.290 nan 0.000 0.507 276 I N -0.289 120.011 120.570 -0.451 0.000 2.404 276 I HA 0.582 4.753 4.170 0.001 0.000 0.293 276 I C 0.373 176.212 176.117 -0.464 0.000 0.992 276 I CA -1.081 60.060 61.300 -0.266 0.000 1.149 276 I CB 1.221 39.192 38.000 -0.048 0.000 1.315 276 I HN -0.017 nan 8.210 nan 0.000 0.446 277 F N 3.053 123.136 119.950 0.221 0.000 2.746 277 F HA 0.301 4.829 4.527 0.001 0.000 0.320 277 F C 0.552 176.560 175.800 0.347 0.000 1.097 277 F CA -0.255 57.920 58.000 0.293 0.000 1.195 277 F CB 0.502 39.610 39.000 0.181 0.000 1.056 277 F HN 0.369 nan 8.300 nan 0.000 0.562 278 Q N 0.468 120.493 119.800 0.375 0.000 2.413 278 Q HA 0.844 5.184 4.340 0.001 0.000 0.276 278 Q C -0.840 175.304 176.000 0.240 0.000 1.099 278 Q CA -0.699 55.324 55.803 0.366 0.000 0.814 278 Q CB 2.707 31.614 28.738 0.281 0.000 1.379 278 Q HN 0.125 nan 8.270 nan 0.000 0.436 279 A N 0.541 123.545 122.820 0.306 0.000 2.556 279 A HA 0.844 5.164 4.320 0.001 0.000 0.294 279 A C -1.622 176.149 177.584 0.312 0.000 1.091 279 A CA -0.665 51.507 52.037 0.223 0.000 0.704 279 A CB 1.729 20.807 19.000 0.130 0.000 1.300 279 A HN 0.502 nan 8.150 nan 0.000 0.406 280 V N 1.599 121.661 119.914 0.246 0.000 2.715 280 V HA 0.938 5.058 4.120 0.001 0.000 0.310 280 V C -1.376 174.902 176.094 0.307 0.000 1.054 280 V CA -0.474 61.959 62.300 0.220 0.000 0.928 280 V CB 1.595 33.499 31.823 0.135 0.000 1.007 280 V HN 1.403 nan 8.190 nan 0.000 0.437 281 Y N 1.807 122.172 120.300 0.108 0.000 2.656 281 Y HA 0.825 5.376 4.550 0.001 0.000 0.334 281 Y C -0.575 175.351 175.900 0.044 0.000 1.179 281 Y CA -0.522 57.611 58.100 0.056 0.000 1.050 281 Y CB 1.469 39.969 38.460 0.067 0.000 1.308 281 Y HN 0.726 nan 8.280 nan 0.000 0.456 282 T N -0.312 114.284 114.554 0.070 0.000 2.916 282 T HA 0.983 5.333 4.350 0.001 0.000 0.292 282 T C -0.726 174.064 174.700 0.150 0.000 1.055 282 T CA -0.294 61.768 62.100 -0.063 0.000 1.009 282 T CB 1.805 70.438 68.868 -0.392 0.000 1.118 282 T HN 1.702 nan 8.240 nan 0.000 0.497 283 A N 0.172 123.110 122.820 0.198 0.000 2.606 283 A HA 0.820 5.140 4.320 0.001 0.000 0.293 283 A C 0.722 178.406 177.584 0.168 0.000 1.082 283 A CA -0.488 51.665 52.037 0.193 0.000 0.685 283 A CB 0.913 20.042 19.000 0.216 0.000 1.284 283 A HN 1.326 nan 8.150 nan 0.000 0.408 284 G N -0.358 108.519 108.800 0.128 0.000 2.985 284 G HA2 0.415 4.375 3.960 0.001 0.000 0.209 284 G HA3 0.415 4.375 3.960 0.001 0.000 0.209 284 G C 0.478 175.448 174.900 0.116 0.000 1.165 284 G CA 1.010 46.179 45.100 0.114 0.000 0.776 284 G HN 1.663 nan 8.290 nan 0.000 0.541 285 V N -1.925 118.072 119.914 0.138 0.000 2.732 285 V HA 0.675 4.795 4.120 0.001 0.000 0.310 285 V C 0.005 176.208 176.094 0.181 0.000 1.053 285 V CA -1.347 61.036 62.300 0.139 0.000 0.957 285 V CB 1.895 33.797 31.823 0.131 0.000 1.018 285 V HN -0.159 nan 8.190 nan 0.000 0.452 286 V N 5.179 125.197 119.914 0.173 0.000 2.427 286 V HA 0.425 4.546 4.120 0.001 0.000 0.268 286 V C 0.124 176.309 176.094 0.152 0.000 1.046 286 V CA 0.157 62.571 62.300 0.190 0.000 0.970 286 V CB 0.275 32.194 31.823 0.159 0.000 1.001 286 V HN 0.735 nan 8.190 nan 0.000 0.476 287 L N 6.328 127.565 121.223 0.023 0.000 2.327 287 L HA 0.598 4.939 4.340 0.001 0.000 0.258 287 L C -2.689 173.945 176.870 -0.394 0.000 1.024 287 L CA -2.350 52.216 54.840 -0.456 0.000 0.825 287 L CB 2.503 44.015 42.059 -0.912 0.000 1.386 287 L HN 0.319 nan 8.230 nan 0.000 0.417 288 P HA 0.150 nan 4.420 nan 0.000 0.271 288 P C -1.344 175.818 177.300 -0.229 0.000 1.233 288 P CA -0.077 62.824 63.100 -0.331 0.000 0.764 288 P CB 0.528 32.033 31.700 -0.325 0.000 0.825 289 K N 4.799 125.211 120.400 0.020 0.000 2.482 289 K HA 0.456 4.777 4.320 0.001 0.000 0.251 289 K C -2.974 173.669 176.600 0.072 0.000 0.936 289 K CA -2.437 53.883 56.287 0.055 0.000 0.791 289 K CB 1.759 34.257 32.500 -0.004 0.000 1.213 289 K HN 0.116 nan 8.250 nan 0.000 0.428 290 P HA -0.059 nan 4.420 nan 0.000 0.268 290 P C 0.647 177.825 177.300 -0.203 0.000 1.204 290 P CA -0.398 62.439 63.100 -0.439 0.000 0.768 290 P CB 0.788 32.258 31.700 -0.383 0.000 0.842 291 V N 0.988 120.786 119.914 -0.194 0.000 3.235 291 V HA 0.422 4.543 4.120 0.001 0.000 0.259 291 V C 0.705 176.765 176.094 -0.056 0.000 1.133 291 V CA 1.091 63.360 62.300 -0.053 0.000 1.128 291 V CB -0.670 31.168 31.823 0.025 0.000 0.757 291 V HN 0.606 nan 8.190 nan 0.000 0.469 292 G N -1.085 107.651 108.800 -0.107 0.000 2.703 292 G HA2 0.566 4.527 3.960 0.001 0.000 0.294 292 G HA3 0.566 4.527 3.960 0.001 0.000 0.294 292 G C -1.265 173.597 174.900 -0.064 0.000 1.451 292 G CA -0.215 44.831 45.100 -0.091 0.000 0.869 292 G HN 0.064 nan 8.290 nan 0.000 0.516 293 T N 0.324 114.854 114.554 -0.040 0.000 2.881 293 T HA 0.543 4.893 4.350 0.001 0.000 0.291 293 T C -0.462 174.251 174.700 0.023 0.000 0.990 293 T CA -0.268 61.834 62.100 0.003 0.000 0.976 293 T CB 0.903 69.766 68.868 -0.008 0.000 0.970 293 T HN 0.713 nan 8.240 nan 0.000 0.438 294 C N 2.895 122.244 119.300 0.082 0.000 2.486 294 C HA 0.784 5.244 4.460 0.001 0.000 0.348 294 C C 0.048 175.096 174.990 0.096 0.000 1.203 294 C CA -1.159 57.901 59.018 0.070 0.000 1.911 294 C CB 1.233 29.028 27.740 0.092 0.000 2.340 294 C HN 0.721 nan 8.230 nan 0.000 0.511 295 R N 0.272 120.834 120.500 0.103 0.000 2.711 295 R HA 0.429 4.769 4.340 0.001 0.000 0.284 295 R C -1.485 174.902 176.300 0.146 0.000 0.968 295 R CA -0.546 55.630 56.100 0.127 0.000 0.924 295 R CB 1.308 31.687 30.300 0.132 0.000 1.162 295 R HN 0.745 nan 8.270 nan 0.000 0.465 296 Y N 0.740 121.089 120.300 0.082 0.000 2.308 296 Y HA 0.243 4.793 4.550 0.001 0.000 0.329 296 Y C -0.526 175.297 175.900 -0.128 0.000 1.111 296 Y CA 0.132 58.277 58.100 0.074 0.000 1.179 296 Y CB 0.914 39.422 38.460 0.080 0.000 1.201 296 Y HN 0.441 nan 8.280 nan 0.000 0.483 297 W N 3.652 124.939 121.300 -0.022 0.000 2.761 297 W HA 0.469 5.129 4.660 0.001 0.000 0.340 297 W C -0.902 175.692 176.519 0.127 0.000 1.072 297 W CA -0.627 56.708 57.345 -0.016 0.000 1.215 297 W CB 1.059 30.547 29.460 0.048 0.000 1.420 297 W HN 0.402 nan 8.180 nan 0.000 0.519 298 H N 1.606 121.068 119.070 0.654 0.000 2.538 298 H HA 0.520 5.076 4.556 0.001 0.000 0.353 298 H C -0.842 174.581 175.328 0.158 0.000 1.109 298 H CA -1.127 55.168 56.048 0.411 0.000 1.192 298 H CB 2.319 32.281 29.762 0.334 0.000 1.555 298 H HN 0.245 nan 8.280 nan 0.000 0.518 299 R N 1.445 121.877 120.500 -0.114 0.000 2.388 299 R HA 0.298 4.638 4.340 0.001 0.000 0.314 299 R C -0.984 175.099 176.300 -0.362 0.000 0.959 299 R CA -0.427 55.364 56.100 -0.515 0.000 0.851 299 R CB 0.724 30.169 30.300 -1.425 0.000 1.168 299 R HN 0.495 nan 8.270 nan 0.000 0.472 300 S N 5.031 120.444 115.700 -0.479 0.000 2.525 300 S HA 0.137 4.608 4.470 0.001 0.000 0.285 300 S C 0.840 175.173 174.600 -0.445 0.000 1.283 300 S CA -0.228 57.619 58.200 -0.588 0.000 1.072 300 S CB 0.437 62.986 63.200 -1.085 0.000 0.867 300 S HN 0.667 nan 8.310 nan 0.000 0.492 301 L N 2.031 123.081 121.223 -0.288 0.000 2.547 301 L HA 0.301 4.641 4.340 0.001 0.000 0.218 301 L C 0.903 177.701 176.870 -0.120 0.000 1.048 301 L CA 0.163 54.902 54.840 -0.168 0.000 0.859 301 L CB -0.020 41.971 42.059 -0.113 0.000 1.128 301 L HN 0.448 nan 8.230 nan 0.000 0.483 302 N N 0.761 119.376 118.700 -0.141 0.000 2.904 302 N HA 0.177 4.917 4.740 0.001 0.000 0.257 302 N C -1.986 173.461 175.510 -0.106 0.000 1.363 302 N CA -2.108 50.883 53.050 -0.097 0.000 0.856 302 N CB 0.979 39.415 38.487 -0.085 0.000 1.166 302 N HN -0.099 nan 8.380 nan 0.000 0.499 303 P HA -0.149 nan 4.420 nan 0.000 0.218 303 P C 1.329 178.620 177.300 -0.015 0.000 1.149 303 P CA 0.798 63.857 63.100 -0.070 0.000 0.817 303 P CB 0.621 32.330 31.700 0.016 0.000 0.785 304 R N 0.767 121.266 120.500 -0.003 0.000 2.091 304 R HA -0.140 4.200 4.340 0.001 0.000 0.238 304 R C 2.461 178.765 176.300 0.007 0.000 1.136 304 R CA 1.757 57.863 56.100 0.010 0.000 0.959 304 R CB -0.409 29.896 30.300 0.008 0.000 0.856 304 R HN 0.020 nan 8.270 nan 0.000 0.437 305 K N 0.303 120.694 120.400 -0.014 0.000 2.062 305 K HA -0.076 4.245 4.320 0.001 0.000 0.205 305 K C 2.092 178.691 176.600 -0.001 0.000 1.051 305 K CA 1.163 57.444 56.287 -0.011 0.000 0.941 305 K CB -0.025 32.452 32.500 -0.038 0.000 0.719 305 K HN 0.215 nan 8.250 nan 0.000 0.440 306 L N 0.846 122.045 121.223 -0.039 0.000 2.079 306 L HA -0.208 4.132 4.340 0.001 0.000 0.210 306 L C 2.379 179.322 176.870 0.122 0.000 1.081 306 L CA 1.208 56.049 54.840 0.001 0.000 0.752 306 L CB -0.424 41.603 42.059 -0.053 0.000 0.896 306 L HN 0.228 nan 8.230 nan 0.000 0.433 307 I N 0.096 120.716 120.570 0.083 0.000 2.286 307 I HA -0.258 3.913 4.170 0.001 0.000 0.245 307 I C 2.681 178.857 176.117 0.100 0.000 1.104 307 I CA 1.355 62.713 61.300 0.096 0.000 1.397 307 I CB -0.264 37.777 38.000 0.067 0.000 1.072 307 I HN 0.371 nan 8.210 nan 0.000 0.417 308 E N 1.453 121.702 120.200 0.082 0.000 2.150 308 E HA -0.173 4.178 4.350 0.001 0.000 0.193 308 E C 1.797 178.464 176.600 0.111 0.000 0.985 308 E CA 1.702 58.151 56.400 0.083 0.000 0.814 308 E CB -0.290 29.449 29.700 0.065 0.000 0.752 308 E HN 0.445 nan 8.360 nan 0.000 0.466 309 V N -1.620 118.384 119.914 0.150 0.000 3.633 309 V HA 0.159 4.279 4.120 0.001 0.000 0.283 309 V C 0.220 176.483 176.094 0.281 0.000 1.305 309 V CA -0.117 62.312 62.300 0.214 0.000 1.153 309 V CB -0.447 31.548 31.823 0.287 0.000 0.950 309 V HN 0.178 nan 8.190 nan 0.000 0.432 310 K N -1.190 119.347 120.400 0.229 0.000 3.160 310 K HA -0.320 4.001 4.320 0.001 0.000 0.280 310 K C 0.524 177.322 176.600 0.330 0.000 1.154 310 K CA 1.422 57.836 56.287 0.211 0.000 0.822 310 K CB -2.932 29.633 32.500 0.107 0.000 1.239 310 K HN 0.629 nan 8.250 nan 0.000 0.489 311 F N 1.380 121.481 119.950 0.251 0.000 2.146 311 F HA -0.087 4.440 4.527 0.001 0.000 0.298 311 F C 0.896 176.716 175.800 0.034 0.000 1.096 311 F CA 1.075 59.133 58.000 0.096 0.000 1.275 311 F CB 0.424 39.272 39.000 -0.252 0.000 1.008 311 F HN 0.043 nan 8.300 nan 0.000 0.480 312 S N -0.605 115.236 115.700 0.234 0.000 2.638 312 S HA 0.334 4.804 4.470 0.001 0.000 0.302 312 S C -1.181 173.515 174.600 0.159 0.000 1.096 312 S CA -0.629 57.655 58.200 0.140 0.000 0.953 312 S CB 1.398 64.683 63.200 0.142 0.000 1.107 312 S HN 0.399 nan 8.310 nan 0.000 0.503 313 H N -0.021 119.077 119.070 0.046 0.000 2.679 313 H HA 0.527 5.083 4.556 0.001 0.000 0.367 313 H C -1.145 174.218 175.328 0.058 0.000 1.162 313 H CA -0.988 55.086 56.048 0.045 0.000 1.181 313 H CB 0.428 30.204 29.762 0.023 0.000 1.693 313 H HN 0.417 nan 8.280 nan 0.000 0.538 314 L N 2.620 123.846 121.223 0.004 0.000 2.462 314 L HA 0.016 4.356 4.340 0.001 0.000 0.272 314 L C 0.600 177.436 176.870 -0.056 0.000 1.166 314 L CA -0.052 54.767 54.840 -0.035 0.000 0.880 314 L CB 0.606 42.688 42.059 0.038 0.000 1.142 314 L HN 0.639 nan 8.230 nan 0.000 0.473 315 S N 3.471 119.095 115.700 -0.128 0.000 2.558 315 S HA 0.002 4.472 4.470 0.001 0.000 0.287 315 S C 1.387 176.014 174.600 0.046 0.000 1.321 315 S CA -0.398 57.779 58.200 -0.039 0.000 1.048 315 S CB 0.736 63.915 63.200 -0.034 0.000 0.844 315 S HN 0.601 nan 8.310 nan 0.000 0.512 316 R N 2.453 123.001 120.500 0.081 0.000 2.136 316 R HA -0.203 4.137 4.340 0.001 0.000 0.242 316 R C 0.480 176.804 176.300 0.040 0.000 1.131 316 R CA 2.108 58.248 56.100 0.066 0.000 0.937 316 R CB -0.377 29.957 30.300 0.057 0.000 0.863 316 R HN 0.652 nan 8.270 nan 0.000 0.435 317 N N -0.507 118.210 118.700 0.027 0.000 2.458 317 N HA 0.197 4.938 4.740 0.001 0.000 0.274 317 N C -0.750 174.764 175.510 0.008 0.000 1.242 317 N CA -0.161 52.898 53.050 0.016 0.000 0.904 317 N CB 0.904 39.399 38.487 0.013 0.000 1.206 317 N HN 0.059 nan 8.380 nan 0.000 0.510 318 M N 1.331 120.936 119.600 0.008 0.000 2.263 318 M HA 0.257 4.737 4.480 0.001 0.000 0.295 318 M C -0.266 176.037 176.300 0.006 0.000 1.028 318 M CA -0.634 54.666 55.300 -0.001 0.000 0.921 318 M CB 1.543 34.136 32.600 -0.012 0.000 1.601 318 M HN 0.154 nan 8.290 nan 0.000 0.440 319 T N 0.855 115.412 114.554 0.004 0.000 2.788 319 T HA 0.220 4.571 4.350 0.001 0.000 0.287 319 T C 0.798 175.506 174.700 0.013 0.000 1.007 319 T CA -0.645 61.461 62.100 0.010 0.000 1.005 319 T CB 0.911 69.783 68.868 0.007 0.000 1.012 319 T HN 0.812 nan 8.240 nan 0.000 0.530 320 M N 0.345 119.956 119.600 0.019 0.000 2.086 320 M HA -0.048 4.433 4.480 0.001 0.000 0.261 320 M C 2.533 178.846 176.300 0.022 0.000 1.067 320 M CA 1.827 57.142 55.300 0.025 0.000 1.116 320 M CB -1.116 31.499 32.600 0.025 0.000 1.348 320 M HN 0.885 nan 8.290 nan 0.000 0.407 321 Q N -0.607 119.201 119.800 0.013 0.000 2.096 321 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 321 Q C 2.176 178.177 176.000 0.002 0.000 0.982 321 Q CA 2.090 57.898 55.803 0.008 0.000 0.850 321 Q CB -0.206 28.534 28.738 0.004 0.000 0.901 321 Q HN 0.437 nan 8.270 nan 0.000 0.422 322 R N -0.219 120.279 120.500 -0.004 0.000 2.096 322 R HA -0.074 4.266 4.340 0.001 0.000 0.235 322 R C 1.976 178.258 176.300 -0.029 0.000 1.127 322 R CA 2.275 58.363 56.100 -0.019 0.000 0.968 322 R CB -0.779 29.508 30.300 -0.021 0.000 0.861 322 R HN 0.266 nan 8.270 nan 0.000 0.440 323 T N 0.643 115.197 114.554 -0.000 0.000 2.777 323 T HA -0.082 4.268 4.350 0.001 0.000 0.266 323 T C 1.800 176.550 174.700 0.082 0.000 1.040 323 T CA 1.705 63.824 62.100 0.033 0.000 1.141 323 T CB -0.130 68.792 68.868 0.091 0.000 0.868 323 T HN 0.206 nan 8.240 nan 0.000 0.444 324 M N 0.592 120.234 119.600 0.069 0.000 2.159 324 M HA -0.060 4.420 4.480 0.001 0.000 0.263 324 M C 2.492 178.814 176.300 0.037 0.000 1.063 324 M CA 1.336 56.679 55.300 0.073 0.000 1.110 324 M CB -0.318 32.307 32.600 0.042 0.000 1.374 324 M HN 0.023 nan 8.290 nan 0.000 0.411 325 K N 0.612 121.011 120.400 -0.002 0.000 2.032 325 K HA -0.184 4.137 4.320 0.001 0.000 0.209 325 K C 2.003 178.562 176.600 -0.068 0.000 1.048 325 K CA 1.368 57.638 56.287 -0.029 0.000 0.927 325 K CB -0.621 31.858 32.500 -0.035 0.000 0.712 325 K HN 0.215 nan 8.250 nan 0.000 0.441 326 L N 0.299 121.438 121.223 -0.140 0.000 2.012 326 L HA -0.201 4.139 4.340 0.001 0.000 0.210 326 L C 1.726 178.411 176.870 -0.309 0.000 1.073 326 L CA 1.849 56.512 54.840 -0.294 0.000 0.748 326 L CB -0.532 41.223 42.059 -0.507 0.000 0.891 326 L HN 0.153 nan 8.230 nan 0.000 0.431 327 Y N -0.702 119.578 120.300 -0.033 0.000 2.466 327 Y HA 0.243 4.793 4.550 0.001 0.000 0.272 327 Y C 1.209 177.076 175.900 -0.055 0.000 1.169 327 Y CA -0.347 57.725 58.100 -0.048 0.000 1.285 327 Y CB -0.405 38.024 38.460 -0.051 0.000 1.078 327 Y HN 0.119 nan 8.280 nan 0.000 0.523 328 R N 1.231 121.768 120.500 0.061 0.000 2.570 328 R HA 0.286 4.627 4.340 0.001 0.000 0.277 328 R C -1.020 175.281 176.300 0.001 0.000 1.039 328 R CA 0.186 56.300 56.100 0.024 0.000 1.065 328 R CB 0.158 30.461 30.300 0.004 0.000 0.964 328 R HN 0.190 nan 8.270 nan 0.000 0.428 329 L N 5.225 126.441 121.223 -0.013 0.000 2.319 329 L HA 0.543 4.884 4.340 0.001 0.000 0.267 329 L C -1.822 175.028 176.870 -0.034 0.000 1.011 329 L CA -2.488 52.332 54.840 -0.033 0.000 0.818 329 L CB 1.792 43.818 42.059 -0.055 0.000 1.316 329 L HN 0.635 nan 8.230 nan 0.000 0.432 330 P HA 0.038 nan 4.420 nan 0.000 0.269 330 P C -0.069 177.210 177.300 -0.035 0.000 1.211 330 P CA -0.071 63.008 63.100 -0.035 0.000 0.781 330 P CB 0.572 32.247 31.700 -0.041 0.000 0.877 331 E N -0.722 119.463 120.200 -0.026 0.000 2.299 331 E HA 0.009 4.359 4.350 0.001 0.000 0.193 331 E C -0.103 176.484 176.600 -0.022 0.000 0.998 331 E CA 0.823 57.211 56.400 -0.020 0.000 0.851 331 E CB 0.181 29.874 29.700 -0.012 0.000 0.795 331 E HN 0.489 nan 8.360 nan 0.000 0.492 332 T N 1.439 115.978 114.554 -0.026 0.000 2.900 332 T HA 0.354 4.704 4.350 0.001 0.000 0.295 332 T C -2.665 172.010 174.700 -0.042 0.000 1.044 332 T CA -1.637 60.447 62.100 -0.027 0.000 0.995 332 T CB 1.973 70.833 68.868 -0.012 0.000 1.072 332 T HN -0.198 nan 8.240 nan 0.000 0.473 333 P HA 0.190 nan 4.420 nan 0.000 0.269 333 P C 0.590 177.865 177.300 -0.041 0.000 1.215 333 P CA -0.458 62.602 63.100 -0.065 0.000 0.780 333 P CB 0.703 32.354 31.700 -0.081 0.000 0.898 334 K N -0.306 120.067 120.400 -0.044 0.000 2.352 334 K HA 0.093 4.413 4.320 0.001 0.000 0.194 334 K C 0.009 176.597 176.600 -0.020 0.000 1.038 334 K CA 0.330 56.599 56.287 -0.030 0.000 1.023 334 K CB -0.323 32.157 32.500 -0.034 0.000 0.840 334 K HN 0.201 nan 8.250 nan 0.000 0.519 335 T N 2.635 117.176 114.554 -0.022 0.000 2.853 335 T HA 0.259 4.610 4.350 0.001 0.000 0.298 335 T C -0.013 174.693 174.700 0.009 0.000 0.978 335 T CA -0.197 61.898 62.100 -0.008 0.000 1.152 335 T CB 1.053 69.916 68.868 -0.007 0.000 0.914 335 T HN 0.352 nan 8.240 nan 0.000 0.539 336 A N 2.880 125.707 122.820 0.012 0.000 2.524 336 A HA 0.509 4.830 4.320 0.001 0.000 0.250 336 A C 1.576 179.180 177.584 0.032 0.000 1.078 336 A CA 0.181 52.229 52.037 0.020 0.000 0.761 336 A CB -0.782 18.227 19.000 0.016 0.000 1.012 336 A HN 1.552 nan 8.150 nan 0.000 0.500 337 G N 1.030 109.853 108.800 0.039 0.000 2.157 337 G HA2 -0.147 3.814 3.960 0.001 0.000 0.248 337 G HA3 -0.147 3.814 3.960 0.001 0.000 0.248 337 G C 0.080 175.025 174.900 0.074 0.000 0.979 337 G CA 0.244 45.375 45.100 0.051 0.000 0.650 337 G HN 1.335 nan 8.290 nan 0.000 0.529 338 L N 1.345 122.617 121.223 0.083 0.000 2.416 338 L HA 0.748 5.088 4.340 0.001 0.000 0.272 338 L C 0.764 177.742 176.870 0.180 0.000 1.161 338 L CA 0.336 55.255 54.840 0.132 0.000 0.845 338 L CB 0.396 42.515 42.059 0.100 0.000 1.119 338 L HN 0.610 nan 8.230 nan 0.000 0.464 339 R N 2.907 123.557 120.500 0.251 0.000 2.690 339 R HA 0.616 4.956 4.340 0.001 0.000 0.269 339 R C -2.942 173.446 176.300 0.146 0.000 1.037 339 R CA -1.901 54.337 56.100 0.229 0.000 0.877 339 R CB 0.385 30.747 30.300 0.104 0.000 1.255 339 R HN 0.226 nan 8.270 nan 0.000 0.467 340 P HA -0.064 nan 4.420 nan 0.000 0.266 340 P C -0.308 176.820 177.300 -0.287 0.000 1.195 340 P CA -0.086 62.671 63.100 -0.571 0.000 0.768 340 P CB 0.499 31.889 31.700 -0.518 0.000 0.838 341 M N 2.739 122.155 119.600 -0.307 0.000 2.250 341 M HA 0.020 4.500 4.480 0.001 0.000 0.337 341 M C 0.026 176.226 176.300 -0.167 0.000 1.161 341 M CA 1.204 56.401 55.300 -0.172 0.000 1.088 341 M CB 0.146 32.654 32.600 -0.153 0.000 1.639 341 M HN 0.373 nan 8.290 nan 0.000 0.447 342 E N 1.985 122.167 120.200 -0.030 0.000 2.355 342 E HA 0.285 4.635 4.350 0.001 0.000 0.261 342 E C 0.509 177.239 176.600 0.216 0.000 0.943 342 E CA -0.826 55.621 56.400 0.079 0.000 0.806 342 E CB 1.421 31.148 29.700 0.046 0.000 1.286 342 E HN 0.656 nan 8.360 nan 0.000 0.424 343 T N 0.990 115.716 114.554 0.287 0.000 2.699 343 T HA -0.236 4.115 4.350 0.001 0.000 0.268 343 T C 1.613 176.351 174.700 0.063 0.000 1.036 343 T CA 2.023 64.199 62.100 0.128 0.000 1.147 343 T CB -0.252 68.619 68.868 0.005 0.000 0.862 343 T HN 0.498 nan 8.240 nan 0.000 0.446 344 K N 1.082 121.514 120.400 0.054 0.000 2.360 344 K HA -0.114 4.206 4.320 0.001 0.000 0.201 344 K C 1.106 177.725 176.600 0.032 0.000 1.046 344 K CA 1.554 57.861 56.287 0.033 0.000 0.945 344 K CB -0.067 32.450 32.500 0.028 0.000 0.750 344 K HN 0.229 nan 8.250 nan 0.000 0.464 345 D N 1.115 121.538 120.400 0.038 0.000 2.347 345 D HA 0.053 4.694 4.640 0.001 0.000 0.213 345 D C 1.807 178.112 176.300 0.008 0.000 0.985 345 D CA 0.358 54.369 54.000 0.017 0.000 0.879 345 D CB 0.001 40.801 40.800 0.000 0.000 0.919 345 D HN 0.283 nan 8.370 nan 0.000 0.526 346 I N 1.627 122.217 120.570 0.033 0.000 2.151 346 I HA -0.237 3.934 4.170 0.001 0.000 0.243 346 I C -0.573 175.570 176.117 0.044 0.000 1.080 346 I CA 1.425 62.747 61.300 0.036 0.000 1.339 346 I CB -1.276 36.746 38.000 0.037 0.000 1.039 346 I HN 0.017 nan 8.210 nan 0.000 0.409 347 P HA -0.138 nan 4.420 nan 0.000 0.216 347 P C 1.979 179.333 177.300 0.090 0.000 1.153 347 P CA 1.090 64.243 63.100 0.088 0.000 0.848 347 P CB 0.022 31.759 31.700 0.063 0.000 0.787 348 V N -0.406 119.535 119.914 0.044 0.000 2.548 348 V HA -0.154 3.967 4.120 0.001 0.000 0.249 348 V C 2.163 178.264 176.094 0.012 0.000 1.055 348 V CA 1.574 63.892 62.300 0.031 0.000 1.065 348 V CB -0.849 30.992 31.823 0.029 0.000 0.681 348 V HN -0.114 nan 8.190 nan 0.000 0.462 349 V N 0.441 120.321 119.914 -0.057 0.000 2.343 349 V HA -0.289 3.831 4.120 0.001 0.000 0.247 349 V C 2.440 178.464 176.094 -0.116 0.000 1.051 349 V CA 2.512 64.666 62.300 -0.244 0.000 1.036 349 V CB -1.002 30.494 31.823 -0.545 0.000 0.654 349 V HN 0.795 nan 8.190 nan 0.000 0.451 350 H N -0.146 118.865 119.070 -0.097 0.000 2.353 350 H HA -0.215 4.341 4.556 0.001 0.000 0.300 350 H C 2.418 177.756 175.328 0.016 0.000 1.090 350 H CA 2.092 58.128 56.048 -0.021 0.000 1.327 350 H CB 0.204 29.976 29.762 0.017 0.000 1.383 350 H HN 0.513 nan 8.280 nan 0.000 0.508 351 Q N 0.527 120.259 119.800 -0.115 0.000 2.050 351 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 351 Q C 2.693 178.653 176.000 -0.067 0.000 0.980 351 Q CA 1.411 57.128 55.803 -0.142 0.000 0.840 351 Q CB 0.076 28.789 28.738 -0.041 0.000 0.898 351 Q HN 0.503 nan 8.270 nan 0.000 0.424 352 L N 0.310 121.545 121.223 0.020 0.000 2.012 352 L HA -0.224 4.116 4.340 0.001 0.000 0.210 352 L C 2.508 179.440 176.870 0.103 0.000 1.073 352 L CA 0.767 55.656 54.840 0.081 0.000 0.748 352 L CB -0.455 41.714 42.059 0.183 0.000 0.891 352 L HN 0.328 nan 8.230 nan 0.000 0.431 353 L N -0.824 120.482 121.223 0.138 0.000 2.056 353 L HA -0.161 4.179 4.340 0.001 0.000 0.207 353 L C 2.447 179.360 176.870 0.073 0.000 1.078 353 L CA 1.999 56.923 54.840 0.141 0.000 0.749 353 L CB -0.657 41.469 42.059 0.112 0.000 0.901 353 L HN 0.149 nan 8.230 nan 0.000 0.433 354 T N -0.548 113.982 114.554 -0.040 0.000 2.708 354 T HA -0.226 4.124 4.350 0.001 0.000 0.266 354 T C 2.014 176.679 174.700 -0.059 0.000 1.037 354 T CA 1.722 63.773 62.100 -0.082 0.000 1.146 354 T CB -0.276 68.467 68.868 -0.209 0.000 0.865 354 T HN 0.327 nan 8.240 nan 0.000 0.435 355 R N -0.484 119.989 120.500 -0.046 0.000 2.081 355 R HA -0.118 4.222 4.340 0.001 0.000 0.235 355 R C 2.336 178.609 176.300 -0.045 0.000 1.131 355 R CA 1.315 57.386 56.100 -0.050 0.000 0.960 355 R CB -0.448 29.830 30.300 -0.037 0.000 0.856 355 R HN 0.450 nan 8.270 nan 0.000 0.436 356 Y N 0.973 121.214 120.300 -0.098 0.000 2.224 356 Y HA -0.150 4.400 4.550 0.001 0.000 0.289 356 Y C 1.699 177.561 175.900 -0.064 0.000 1.146 356 Y CA 1.582 59.623 58.100 -0.098 0.000 1.182 356 Y CB -0.082 38.342 38.460 -0.059 0.000 0.983 356 Y HN 0.058 nan 8.280 nan 0.000 0.524 357 L N -0.033 121.197 121.223 0.011 0.000 2.465 357 L HA -0.136 4.205 4.340 0.001 0.000 0.224 357 L C 2.104 178.874 176.870 -0.167 0.000 1.145 357 L CA 0.790 55.668 54.840 0.064 0.000 0.834 357 L CB -0.394 41.744 42.059 0.132 0.000 0.944 357 L HN 0.126 nan 8.230 nan 0.000 0.451 358 K N 0.572 120.810 120.400 -0.270 0.000 2.281 358 K HA -0.222 4.099 4.320 0.001 0.000 0.203 358 K C 1.960 178.332 176.600 -0.378 0.000 1.046 358 K CA 1.327 57.434 56.287 -0.300 0.000 0.938 358 K CB -0.080 32.282 32.500 -0.231 0.000 0.737 358 K HN 0.553 nan 8.250 nan 0.000 0.458 359 Q N -0.053 119.361 119.800 -0.643 0.000 2.435 359 Q HA -0.006 4.334 4.340 0.001 0.000 0.207 359 Q C -0.104 175.388 176.000 -0.846 0.000 0.956 359 Q CA 0.440 55.776 55.803 -0.779 0.000 0.917 359 Q CB 0.042 28.186 28.738 -0.990 0.000 0.997 359 Q HN 0.037 nan 8.270 nan 0.000 0.497 360 F N -0.299 119.465 119.950 -0.310 0.000 2.450 360 F HA 0.360 4.887 4.527 0.001 0.000 0.328 360 F C 1.014 176.665 175.800 -0.248 0.000 1.068 360 F CA -0.994 56.811 58.000 -0.325 0.000 1.007 360 F CB 0.923 39.782 39.000 -0.235 0.000 1.251 360 F HN -0.087 nan 8.300 nan 0.000 0.492 361 H N -0.235 118.844 119.070 0.015 0.000 2.595 361 H HA 0.309 4.865 4.556 0.001 0.000 0.265 361 H C -0.665 174.531 175.328 -0.220 0.000 0.953 361 H CA 0.061 55.990 56.048 -0.197 0.000 1.197 361 H CB 0.858 30.337 29.762 -0.471 0.000 1.438 361 H HN 0.186 nan 8.280 nan 0.000 0.531 362 L N 1.881 123.102 121.223 -0.004 0.000 2.446 362 L HA 0.355 4.695 4.340 0.001 0.000 0.268 362 L C -0.596 176.290 176.870 0.028 0.000 0.975 362 L CA -0.316 54.514 54.840 -0.017 0.000 0.848 362 L CB 1.460 43.468 42.059 -0.085 0.000 1.225 362 L HN 0.082 nan 8.230 nan 0.000 0.410 363 T N 2.553 117.161 114.554 0.089 0.000 2.868 363 T HA 0.762 5.113 4.350 0.001 0.000 0.306 363 T C -3.154 171.610 174.700 0.106 0.000 1.224 363 T CA -1.780 60.382 62.100 0.102 0.000 1.012 363 T CB 2.138 71.069 68.868 0.105 0.000 1.221 363 T HN 0.383 nan 8.240 nan 0.000 0.499 364 P HA 0.477 nan 4.420 nan 0.000 0.279 364 P C -0.937 176.412 177.300 0.082 0.000 1.252 364 P CA -0.586 62.560 63.100 0.077 0.000 0.811 364 P CB 1.050 32.772 31.700 0.036 0.000 1.035 365 V N 3.459 123.439 119.914 0.109 0.000 2.326 365 V HA 0.318 4.439 4.120 0.001 0.000 0.281 365 V C 0.451 176.637 176.094 0.154 0.000 1.015 365 V CA -0.221 62.152 62.300 0.122 0.000 0.823 365 V CB 0.590 32.489 31.823 0.127 0.000 1.009 365 V HN 0.499 nan 8.190 nan 0.000 0.436 366 M N 3.812 123.529 119.600 0.194 0.000 2.238 366 M HA 0.425 4.906 4.480 0.001 0.000 0.350 366 M C 0.657 177.095 176.300 0.229 0.000 1.138 366 M CA -0.208 55.237 55.300 0.242 0.000 1.040 366 M CB 2.030 34.818 32.600 0.313 0.000 1.639 366 M HN 0.745 nan 8.290 nan 0.000 0.451 367 S N 1.512 117.284 115.700 0.120 0.000 2.606 367 S HA 0.046 4.516 4.470 0.001 0.000 0.257 367 S C 0.772 175.220 174.600 -0.253 0.000 1.327 367 S CA -0.379 57.802 58.200 -0.033 0.000 0.984 367 S CB 0.979 64.174 63.200 -0.009 0.000 0.941 367 S HN 0.860 nan 8.310 nan 0.000 0.576 368 Q N -0.052 119.468 119.800 -0.467 0.000 2.167 368 Q HA -0.133 4.208 4.340 0.001 0.000 0.202 368 Q C 1.704 177.623 176.000 -0.135 0.000 0.970 368 Q CA 1.334 56.871 55.803 -0.442 0.000 0.855 368 Q CB -0.097 28.440 28.738 -0.335 0.000 0.911 368 Q HN 0.745 nan 8.270 nan 0.000 0.438 369 E N 0.575 120.724 120.200 -0.084 0.000 2.110 369 E HA -0.192 4.158 4.350 0.001 0.000 0.193 369 E C 1.708 178.316 176.600 0.014 0.000 0.988 369 E CA 1.085 57.467 56.400 -0.031 0.000 0.804 369 E CB 0.004 29.681 29.700 -0.038 0.000 0.745 369 E HN 0.510 nan 8.360 nan 0.000 0.458 370 E N 0.275 120.503 120.200 0.046 0.000 2.106 370 E HA -0.099 4.252 4.350 0.001 0.000 0.192 370 E C 2.197 178.966 176.600 0.282 0.000 0.984 370 E CA 0.725 57.202 56.400 0.128 0.000 0.806 370 E CB 0.124 29.970 29.700 0.243 0.000 0.750 370 E HN 0.004 nan 8.360 nan 0.000 0.458 371 V N 1.475 121.567 119.914 0.296 0.000 2.343 371 V HA -0.274 3.846 4.120 0.001 0.000 0.247 371 V C 2.358 178.707 176.094 0.425 0.000 1.051 371 V CA 2.048 64.633 62.300 0.476 0.000 1.036 371 V CB -0.417 31.595 31.823 0.314 0.000 0.654 371 V HN 0.313 nan 8.190 nan 0.000 0.451 372 E N -0.264 120.066 120.200 0.217 0.000 2.058 372 E HA -0.326 4.025 4.350 0.001 0.000 0.194 372 E C 2.185 178.901 176.600 0.193 0.000 0.997 372 E CA 1.958 58.460 56.400 0.170 0.000 0.801 372 E CB -0.220 29.501 29.700 0.035 0.000 0.746 372 E HN 0.797 nan 8.360 nan 0.000 0.450 373 H N -1.071 118.002 119.070 0.005 0.000 2.293 373 H HA -0.136 4.420 4.556 0.001 0.000 0.300 373 H C 1.531 176.881 175.328 0.037 0.000 1.082 373 H CA 2.469 58.436 56.048 -0.135 0.000 1.308 373 H CB -0.331 29.120 29.762 -0.518 0.000 1.375 373 H HN 0.267 nan 8.280 nan 0.000 0.495 374 W N -1.313 120.139 121.300 0.253 0.000 2.584 374 W HA 0.041 4.701 4.660 0.000 0.000 0.264 374 W C 1.099 177.633 176.519 0.025 0.000 1.264 374 W CA 0.072 57.493 57.345 0.128 0.000 1.306 374 W CB 0.174 29.614 29.460 -0.035 0.000 1.110 374 W HN 0.161 nan 8.180 nan 0.000 0.606 375 F N -3.622 116.656 119.950 0.546 0.000 2.711 375 F HA 0.198 4.725 4.527 0.001 0.000 0.296 375 F C 0.641 176.536 175.800 0.158 0.000 1.096 375 F CA -0.873 57.342 58.000 0.359 0.000 1.280 375 F CB -0.925 38.209 39.000 0.225 0.000 1.060 375 F HN -0.383 nan 8.300 nan 0.000 0.608 376 Y N 4.758 125.172 120.300 0.190 0.000 2.729 376 Y HA 0.145 4.695 4.550 0.001 0.000 0.331 376 Y C -2.341 173.528 175.900 -0.051 0.000 1.208 376 Y CA -3.041 55.084 58.100 0.041 0.000 1.521 376 Y CB 0.041 38.509 38.460 0.014 0.000 1.233 376 Y HN -0.162 nan 8.280 nan 0.000 0.539 377 P HA 0.062 nan 4.420 nan 0.000 0.268 377 P C -1.436 175.640 177.300 -0.373 0.000 1.204 377 P CA 0.320 63.148 63.100 -0.454 0.000 0.768 377 P CB 0.469 31.862 31.700 -0.511 0.000 0.842 378 Q N 0.789 120.408 119.800 -0.302 0.000 2.292 378 Q HA 0.434 4.774 4.340 0.001 0.000 0.270 378 Q C 0.012 175.896 176.000 -0.194 0.000 1.024 378 Q CA -0.721 54.941 55.803 -0.234 0.000 0.768 378 Q CB 1.566 30.132 28.738 -0.287 0.000 1.250 378 Q HN 0.459 nan 8.270 nan 0.000 0.447 379 E N 2.546 122.673 120.200 -0.123 0.000 2.529 379 E HA -0.082 4.269 4.350 0.001 0.000 0.259 379 E C 0.324 176.897 176.600 -0.046 0.000 0.966 379 E CA 0.119 56.479 56.400 -0.067 0.000 0.937 379 E CB -0.216 29.457 29.700 -0.045 0.000 0.923 379 E HN 0.766 nan 8.360 nan 0.000 0.468 380 N N 0.555 119.258 118.700 0.006 0.000 2.800 380 N HA -0.201 4.540 4.740 0.001 0.000 0.250 380 N C 0.569 176.130 175.510 0.086 0.000 1.078 380 N CA 1.543 54.625 53.050 0.053 0.000 0.804 380 N CB -1.310 37.191 38.487 0.024 0.000 1.135 380 N HN 0.728 nan 8.380 nan 0.000 0.565 381 I N -1.315 119.241 120.570 -0.024 0.000 3.620 381 I HA 0.293 4.463 4.170 0.001 0.000 0.255 381 I C 0.042 175.946 176.117 -0.354 0.000 1.124 381 I CA -0.113 61.090 61.300 -0.162 0.000 1.526 381 I CB 0.534 38.244 38.000 -0.483 0.000 1.681 381 I HN 0.023 nan 8.210 nan 0.000 0.420 382 I N 0.564 120.834 120.570 -0.500 0.000 2.619 382 I HA 0.427 4.598 4.170 0.001 0.000 0.292 382 I C -1.925 174.013 176.117 -0.298 0.000 1.100 382 I CA -0.173 60.849 61.300 -0.464 0.000 1.043 382 I CB 2.062 39.596 38.000 -0.778 0.000 1.239 382 I HN 0.034 nan 8.210 nan 0.000 0.420 383 D N 5.482 125.697 120.400 -0.309 0.000 2.505 383 D HA 0.521 5.161 4.640 0.001 0.000 0.249 383 D C -1.222 174.944 176.300 -0.223 0.000 1.082 383 D CA -0.206 53.571 54.000 -0.371 0.000 0.839 383 D CB 2.288 42.699 40.800 -0.649 0.000 1.317 383 D HN 0.496 nan 8.370 nan 0.000 0.497 384 T N 1.998 116.466 114.554 -0.144 0.000 2.881 384 T HA 0.460 4.811 4.350 0.001 0.000 0.290 384 T C -0.664 173.983 174.700 -0.088 0.000 1.000 384 T CA -0.495 61.653 62.100 0.080 0.000 0.978 384 T CB 0.811 69.771 68.868 0.152 0.000 0.997 384 T HN 0.113 nan 8.240 nan 0.000 0.443 385 F N 2.108 122.131 119.950 0.122 0.000 2.507 385 F HA 0.636 5.164 4.527 0.001 0.000 0.325 385 F C 0.364 176.259 175.800 0.158 0.000 1.116 385 F CA -1.101 56.965 58.000 0.110 0.000 0.930 385 F CB 1.778 40.848 39.000 0.118 0.000 1.146 385 F HN 0.402 nan 8.300 nan 0.000 0.447 386 V N 0.879 120.940 119.914 0.246 0.000 2.850 386 V HA 0.741 4.862 4.120 0.001 0.000 0.315 386 V C -0.766 175.436 176.094 0.182 0.000 1.064 386 V CA -0.879 61.547 62.300 0.210 0.000 0.979 386 V CB 1.658 33.548 31.823 0.111 0.000 1.039 386 V HN 0.453 nan 8.190 nan 0.000 0.452 387 V N 3.138 123.143 119.914 0.151 0.000 2.333 387 V HA 0.417 4.538 4.120 0.001 0.000 0.274 387 V C 0.176 176.320 176.094 0.083 0.000 1.028 387 V CA -0.134 62.230 62.300 0.106 0.000 0.851 387 V CB 0.766 32.639 31.823 0.083 0.000 1.000 387 V HN 1.056 nan 8.190 nan 0.000 0.456 388 E N 5.095 125.338 120.200 0.071 0.000 2.081 388 E HA 0.287 4.638 4.350 0.001 0.000 0.276 388 E C -0.036 176.591 176.600 0.045 0.000 0.950 388 E CA -0.634 55.799 56.400 0.054 0.000 0.776 388 E CB 0.882 30.612 29.700 0.049 0.000 1.094 388 E HN 0.851 nan 8.360 nan 0.000 0.402 389 N N 3.216 121.939 118.700 0.038 0.000 2.374 389 N HA 0.072 4.812 4.740 0.001 0.000 0.284 389 N C 0.738 176.264 175.510 0.026 0.000 1.280 389 N CA 0.275 53.344 53.050 0.031 0.000 0.963 389 N CB 0.231 38.735 38.487 0.028 0.000 1.141 389 N HN 0.336 nan 8.380 nan 0.000 0.565 390 A N -0.974 121.859 122.820 0.022 0.000 2.121 390 A HA -0.102 4.218 4.320 0.001 0.000 0.218 390 A C 1.076 178.670 177.584 0.018 0.000 1.154 390 A CA 0.906 52.955 52.037 0.019 0.000 0.679 390 A CB -0.703 18.306 19.000 0.016 0.000 0.795 390 A HN 0.687 nan 8.150 nan 0.000 0.458 391 N N -0.893 117.818 118.700 0.018 0.000 2.280 391 N HA 0.174 4.914 4.740 0.001 0.000 0.192 391 N C 1.116 176.638 175.510 0.019 0.000 1.109 391 N CA 0.900 53.960 53.050 0.017 0.000 0.855 391 N CB 0.495 38.992 38.487 0.016 0.000 0.974 391 N HN 0.571 nan 8.380 nan 0.000 0.482 392 G N 1.020 109.833 108.800 0.022 0.000 2.162 392 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 392 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 392 G C -0.268 174.648 174.900 0.026 0.000 0.976 392 G CA 0.017 45.132 45.100 0.023 0.000 0.655 392 G HN 0.422 nan 8.290 nan 0.000 0.533 393 E N -0.030 120.186 120.200 0.027 0.000 2.229 393 E HA 0.469 4.819 4.350 0.001 0.000 0.283 393 E C 0.275 176.898 176.600 0.037 0.000 1.030 393 E CA -0.682 55.736 56.400 0.029 0.000 0.836 393 E CB 1.999 31.715 29.700 0.025 0.000 1.068 393 E HN 0.106 nan 8.360 nan 0.000 0.401 394 V N 3.825 123.764 119.914 0.042 0.000 2.427 394 V HA 0.023 4.144 4.120 0.001 0.000 0.268 394 V C 1.157 177.288 176.094 0.062 0.000 1.046 394 V CA 0.445 62.779 62.300 0.057 0.000 0.970 394 V CB 0.625 32.483 31.823 0.058 0.000 1.001 394 V HN 0.944 nan 8.190 nan 0.000 0.476 395 T N -0.487 114.106 114.554 0.065 0.000 2.985 395 T HA 0.277 4.627 4.350 0.001 0.000 0.254 395 T C 0.218 174.947 174.700 0.049 0.000 1.021 395 T CA -0.112 62.018 62.100 0.051 0.000 0.957 395 T CB 0.385 69.276 68.868 0.039 0.000 1.047 395 T HN 0.621 nan 8.240 nan 0.000 0.511 396 D N 0.530 120.978 120.400 0.080 0.000 2.609 396 D HA 0.516 5.157 4.640 0.001 0.000 0.239 396 D C -1.576 174.828 176.300 0.172 0.000 1.229 396 D CA -0.576 53.452 54.000 0.048 0.000 0.808 396 D CB 2.441 43.258 40.800 0.028 0.000 1.448 396 D HN 0.352 nan 8.370 nan 0.000 0.433 397 F N -0.675 119.275 119.950 0.000 0.000 2.654 397 F HA 0.678 5.206 4.527 0.001 0.000 0.308 397 F C -2.261 173.589 175.800 0.084 0.000 1.108 397 F CA -1.209 56.819 58.000 0.046 0.000 0.957 397 F CB 0.917 39.925 39.000 0.014 0.000 1.309 397 F HN 0.231 nan 8.300 nan 0.000 0.446 398 L N 1.308 122.762 121.223 0.385 0.000 2.341 398 L HA 1.007 5.347 4.340 0.001 0.000 0.267 398 L C -0.691 176.528 176.870 0.583 0.000 1.009 398 L CA -0.824 54.229 54.840 0.355 0.000 0.819 398 L CB 1.975 44.195 42.059 0.268 0.000 1.323 398 L HN 0.978 nan 8.230 nan 0.000 0.425 399 S N 1.038 117.110 115.700 0.620 0.000 2.537 399 S HA 0.910 5.380 4.470 0.001 0.000 0.270 399 S C -1.017 173.979 174.600 0.660 0.000 1.142 399 S CA -0.664 57.915 58.200 0.631 0.000 0.870 399 S CB 1.310 65.086 63.200 0.960 0.000 1.112 399 S HN 1.180 nan 8.310 nan 0.000 0.466 400 F N -0.589 119.616 119.950 0.425 0.000 2.628 400 F HA 0.786 5.313 4.527 0.001 0.000 0.309 400 F C -1.093 174.784 175.800 0.129 0.000 1.108 400 F CA -1.518 56.601 58.000 0.198 0.000 0.971 400 F CB 0.411 39.411 39.000 -0.001 0.000 1.279 400 F HN 0.775 nan 8.300 nan 0.000 0.441 401 Y N -0.756 119.687 120.300 0.239 0.000 2.488 401 Y HA 0.844 5.395 4.550 0.001 0.000 0.325 401 Y C -0.505 175.590 175.900 0.325 0.000 1.204 401 Y CA -1.400 56.797 58.100 0.162 0.000 1.229 401 Y CB 1.052 39.602 38.460 0.150 0.000 1.274 401 Y HN 0.664 nan 8.280 nan 0.000 0.493 402 T N 4.279 119.173 114.554 0.566 0.000 2.767 402 T HA 0.489 4.839 4.350 0.001 0.000 0.284 402 T C -1.441 173.476 174.700 0.362 0.000 0.973 402 T CA -0.356 62.062 62.100 0.530 0.000 0.996 402 T CB 0.710 69.867 68.868 0.480 0.000 0.927 402 T HN 0.614 nan 8.240 nan 0.000 0.456 403 L N 6.991 128.363 121.223 0.248 0.000 2.573 403 L HA 0.478 4.819 4.340 0.001 0.000 0.260 403 L C -2.830 174.080 176.870 0.066 0.000 0.997 403 L CA -1.997 52.791 54.840 -0.086 0.000 0.890 403 L CB 1.347 43.149 42.059 -0.429 0.000 1.179 403 L HN 0.326 nan 8.230 nan 0.000 0.439 404 P HA 0.436 nan 4.420 nan 0.000 0.274 404 P C -0.994 176.372 177.300 0.109 0.000 1.256 404 P CA -0.251 62.894 63.100 0.075 0.000 0.795 404 P CB 0.933 32.666 31.700 0.056 0.000 1.038 405 S N -0.442 115.326 115.700 0.112 0.000 2.521 405 S HA 0.400 4.871 4.470 0.001 0.000 0.295 405 S C -0.600 174.095 174.600 0.159 0.000 1.098 405 S CA -0.476 57.817 58.200 0.155 0.000 0.999 405 S CB 0.890 64.173 63.200 0.139 0.000 1.034 405 S HN 0.297 nan 8.310 nan 0.000 0.483 406 T N 3.782 118.430 114.554 0.157 0.000 2.916 406 T HA 0.184 4.535 4.350 0.001 0.000 0.303 406 T C 0.387 175.195 174.700 0.180 0.000 1.025 406 T CA -0.143 62.038 62.100 0.135 0.000 1.142 406 T CB -0.063 68.855 68.868 0.084 0.000 0.947 406 T HN 0.339 nan 8.240 nan 0.000 0.544 407 I N 5.121 125.781 120.570 0.151 0.000 2.329 407 I HA 0.104 4.275 4.170 0.001 0.000 0.295 407 I C 1.456 177.544 176.117 -0.048 0.000 1.109 407 I CA 0.051 61.412 61.300 0.100 0.000 1.297 407 I CB -0.296 37.769 38.000 0.108 0.000 1.433 407 I HN 0.806 nan 8.210 nan 0.000 0.509 408 M N 3.342 122.865 119.600 -0.129 0.000 2.106 408 M HA -0.208 4.272 4.480 0.001 0.000 0.259 408 M C 1.339 177.554 176.300 -0.141 0.000 1.068 408 M CA 1.707 56.926 55.300 -0.134 0.000 1.100 408 M CB -0.170 32.327 32.600 -0.171 0.000 1.351 408 M HN 0.623 nan 8.290 nan 0.000 0.404 414 K N 0.900 121.363 120.400 0.107 0.000 2.237 414 K HA 0.371 4.691 4.320 0.001 0.000 0.270 414 K C 0.121 176.771 176.600 0.083 0.000 1.015 414 K CA -0.547 55.781 56.287 0.068 0.000 0.949 414 K CB 0.738 33.249 32.500 0.018 0.000 0.976 414 K HN 0.259 nan 8.250 nan 0.000 0.472 415 S N 1.131 116.872 115.700 0.068 0.000 2.576 415 S HA 0.057 4.527 4.470 0.001 0.000 0.272 415 S C 0.049 174.671 174.600 0.036 0.000 1.352 415 S CA -0.732 57.511 58.200 0.072 0.000 1.021 415 S CB 0.182 63.422 63.200 0.068 0.000 0.887 415 S HN 0.450 nan 8.310 nan 0.000 0.542 416 L N 2.601 123.841 121.223 0.028 0.000 2.361 416 L HA 0.213 4.553 4.340 0.001 0.000 0.278 416 L C 0.461 177.293 176.870 -0.063 0.000 1.113 416 L CA 0.033 54.831 54.840 -0.069 0.000 0.849 416 L CB 0.483 42.430 42.059 -0.187 0.000 1.155 416 L HN 0.554 nan 8.230 nan 0.000 0.452 417 K N 4.406 124.764 120.400 -0.069 0.000 2.262 417 K HA 0.521 4.842 4.320 0.001 0.000 0.282 417 K C -0.766 175.897 176.600 0.105 0.000 1.066 417 K CA -0.381 55.903 56.287 -0.005 0.000 0.901 417 K CB 1.057 33.486 32.500 -0.118 0.000 1.089 417 K HN 0.665 nan 8.250 nan 0.000 0.476 418 A N 3.001 125.927 122.820 0.177 0.000 2.350 418 A HA 0.749 5.070 4.320 0.001 0.000 0.324 418 A C -1.096 176.510 177.584 0.035 0.000 1.118 418 A CA -0.770 51.281 52.037 0.023 0.000 0.783 418 A CB 1.582 20.499 19.000 -0.138 0.000 1.236 418 A HN 0.760 nan 8.150 nan 0.000 0.457 419 A N 1.136 123.639 122.820 -0.530 0.000 2.324 419 A HA 0.730 5.050 4.320 0.001 0.000 0.330 419 A C -1.378 175.599 177.584 -1.012 0.000 1.165 419 A CA -0.321 51.162 52.037 -0.925 0.000 0.813 419 A CB 0.442 18.456 19.000 -1.643 0.000 1.197 419 A HN 0.759 nan 8.150 nan 0.000 0.484 420 Y N 1.202 121.033 120.300 -0.782 0.000 2.331 420 Y HA 0.389 4.939 4.550 0.001 0.000 0.334 420 Y C 0.944 176.523 175.900 -0.535 0.000 0.960 420 Y CA -0.132 57.530 58.100 -0.729 0.000 1.130 420 Y CB 2.125 39.945 38.460 -1.067 0.000 1.164 420 Y HN 0.696 nan 8.280 nan 0.000 0.458 421 S N 3.679 119.236 115.700 -0.238 0.000 2.563 421 S HA 0.007 4.477 4.470 0.001 0.000 0.294 421 S C 0.123 174.919 174.600 0.326 0.000 1.279 421 S CA 0.099 58.398 58.200 0.165 0.000 1.069 421 S CB 0.070 63.459 63.200 0.316 0.000 0.828 421 S HN 0.602 nan 8.310 nan 0.000 0.497 422 F N 4.723 124.820 119.950 0.246 0.000 2.393 422 F HA 0.529 5.056 4.527 0.001 0.000 0.205 422 F C -0.711 175.111 175.800 0.038 0.000 1.104 422 F CA -0.683 57.459 58.000 0.236 0.000 1.070 422 F CB -0.136 39.160 39.000 0.493 0.000 1.368 422 F HN 0.606 nan 8.300 nan 0.000 0.607 423 Y N 1.805 122.290 120.300 0.309 0.000 2.335 423 Y HA 0.390 4.941 4.550 0.001 0.000 0.338 423 Y C -0.623 175.365 175.900 0.146 0.000 0.977 423 Y CA -0.978 57.235 58.100 0.188 0.000 1.114 423 Y CB 0.895 39.497 38.460 0.236 0.000 1.182 423 Y HN 0.140 nan 8.280 nan 0.000 0.463 424 N N 2.884 121.610 118.700 0.043 0.000 2.448 424 N HA 0.430 5.170 4.740 0.001 0.000 0.279 424 N C -1.604 173.559 175.510 -0.577 0.000 1.025 424 N CA -0.406 52.514 53.050 -0.217 0.000 0.898 424 N CB 2.604 41.072 38.487 -0.032 0.000 1.303 424 N HN 0.255 nan 8.380 nan 0.000 0.495 425 V N 2.552 121.883 119.914 -0.971 0.000 2.448 425 V HA 0.352 4.473 4.120 0.001 0.000 0.295 425 V C -0.509 175.232 176.094 -0.588 0.000 1.025 425 V CA -0.744 60.893 62.300 -1.104 0.000 0.859 425 V CB 1.174 32.341 31.823 -1.093 0.000 0.988 425 V HN 0.772 nan 8.190 nan 0.000 0.431 426 H N 0.902 119.682 119.070 -0.484 0.000 2.529 426 H HA 0.711 5.267 4.556 0.001 0.000 0.348 426 H C 0.308 175.588 175.328 -0.080 0.000 1.079 426 H CA -0.060 55.868 56.048 -0.201 0.000 1.198 426 H CB 2.037 31.725 29.762 -0.123 0.000 1.521 426 H HN 0.524 nan 8.280 nan 0.000 0.514 427 T N -0.483 114.048 114.554 -0.038 0.000 2.980 427 T HA 0.080 4.431 4.350 0.001 0.000 0.252 427 T C 0.906 175.634 174.700 0.047 0.000 0.962 427 T CA -0.078 62.010 62.100 -0.020 0.000 0.932 427 T CB 0.225 69.077 68.868 -0.027 0.000 1.188 427 T HN 0.528 nan 8.240 nan 0.000 0.500 428 Q N 0.631 120.466 119.800 0.059 0.000 2.171 428 Q HA 0.272 4.613 4.340 0.001 0.000 0.250 428 Q C -0.219 175.809 176.000 0.048 0.000 0.791 428 Q CA 0.385 56.218 55.803 0.051 0.000 0.950 428 Q CB 1.526 30.284 28.738 0.033 0.000 1.151 428 Q HN 0.424 nan 8.270 nan 0.000 0.480 429 T N 3.654 118.239 114.554 0.052 0.000 2.795 429 T HA 0.428 4.778 4.350 0.001 0.000 0.282 429 T C -2.581 172.122 174.700 0.004 0.000 0.980 429 T CA -1.343 60.770 62.100 0.022 0.000 1.012 429 T CB 1.672 70.546 68.868 0.010 0.000 0.936 429 T HN -0.116 nan 8.240 nan 0.000 0.457 430 P HA 0.069 nan 4.420 nan 0.000 0.266 430 P C 0.861 178.044 177.300 -0.195 0.000 1.195 430 P CA -0.465 62.569 63.100 -0.110 0.000 0.768 430 P CB 0.486 32.138 31.700 -0.080 0.000 0.838 431 L N 4.329 125.321 121.223 -0.385 0.000 2.079 431 L HA -0.162 4.179 4.340 0.001 0.000 0.210 431 L C 1.863 178.580 176.870 -0.254 0.000 1.081 431 L CA 1.785 56.403 54.840 -0.369 0.000 0.752 431 L CB -1.382 40.406 42.059 -0.452 0.000 0.896 431 L HN 0.294 nan 8.230 nan 0.000 0.433 432 L N -0.372 120.750 121.223 -0.169 0.000 2.042 432 L HA -0.236 4.104 4.340 0.001 0.000 0.210 432 L C 2.021 178.798 176.870 -0.155 0.000 1.076 432 L CA 2.021 56.787 54.840 -0.124 0.000 0.749 432 L CB -0.923 41.105 42.059 -0.051 0.000 0.893 432 L HN 0.327 nan 8.230 nan 0.000 0.432 433 D N -0.902 119.420 120.400 -0.130 0.000 2.117 433 D HA -0.179 4.461 4.640 0.001 0.000 0.198 433 D C 2.170 178.387 176.300 -0.138 0.000 0.982 433 D CA 1.218 55.151 54.000 -0.113 0.000 0.828 433 D CB -0.293 40.461 40.800 -0.078 0.000 0.967 433 D HN 0.254 nan 8.370 nan 0.000 0.464 434 L N 0.328 121.458 121.223 -0.154 0.000 2.017 434 L HA -0.137 4.204 4.340 0.001 0.000 0.208 434 L C 2.066 178.804 176.870 -0.219 0.000 1.073 434 L CA 1.452 56.202 54.840 -0.149 0.000 0.745 434 L CB -0.331 41.648 42.059 -0.133 0.000 0.894 434 L HN -0.020 nan 8.230 nan 0.000 0.432 435 M N -1.841 117.544 119.600 -0.359 0.000 2.254 435 M HA -0.098 4.383 4.480 0.001 0.000 0.265 435 M C 2.537 178.598 176.300 -0.399 0.000 1.066 435 M CA 1.347 56.341 55.300 -0.510 0.000 1.123 435 M CB -1.557 30.419 32.600 -1.041 0.000 1.388 435 M HN 0.341 nan 8.290 nan 0.000 0.425 436 S N 0.798 116.330 115.700 -0.281 0.000 2.359 436 S HA -0.178 4.293 4.470 0.001 0.000 0.224 436 S C 1.466 175.935 174.600 -0.219 0.000 1.035 436 S CA 1.711 59.784 58.200 -0.211 0.000 1.018 436 S CB -0.123 62.993 63.200 -0.140 0.000 0.876 436 S HN 0.381 nan 8.310 nan 0.000 0.448 437 D N 1.051 121.335 120.400 -0.194 0.000 2.178 437 D HA 0.065 4.706 4.640 0.001 0.000 0.202 437 D C 2.157 178.324 176.300 -0.222 0.000 0.974 437 D CA 1.104 54.997 54.000 -0.178 0.000 0.841 437 D CB -0.585 40.135 40.800 -0.133 0.000 0.953 437 D HN 0.461 nan 8.370 nan 0.000 0.478 438 A N 0.661 123.332 122.820 -0.250 0.000 1.908 438 A HA -0.147 4.174 4.320 0.001 0.000 0.218 438 A C 2.339 179.601 177.584 -0.535 0.000 1.181 438 A CA 0.993 52.867 52.037 -0.273 0.000 0.627 438 A CB -0.796 18.062 19.000 -0.236 0.000 0.818 438 A HN 0.226 nan 8.150 nan 0.000 0.445 439 L N -0.605 120.235 121.223 -0.640 0.000 2.046 439 L HA -0.176 4.164 4.340 0.001 0.000 0.208 439 L C 2.526 179.203 176.870 -0.322 0.000 1.077 439 L CA 1.177 55.662 54.840 -0.591 0.000 0.747 439 L CB -0.753 41.019 42.059 -0.479 0.000 0.896 439 L HN 0.242 nan 8.230 nan 0.000 0.432 440 V N 0.207 119.976 119.914 -0.242 0.000 2.295 440 V HA -0.285 3.835 4.120 0.001 0.000 0.246 440 V C 2.434 178.457 176.094 -0.119 0.000 1.049 440 V CA 1.735 63.944 62.300 -0.151 0.000 1.024 440 V CB -0.391 31.355 31.823 -0.129 0.000 0.648 440 V HN 0.331 nan 8.190 nan 0.000 0.447 441 L N 0.018 121.150 121.223 -0.151 0.000 2.046 441 L HA -0.165 4.175 4.340 0.001 0.000 0.208 441 L C 2.747 179.656 176.870 0.066 0.000 1.077 441 L CA 1.609 56.401 54.840 -0.079 0.000 0.747 441 L CB -0.857 41.077 42.059 -0.208 0.000 0.896 441 L HN 0.357 nan 8.230 nan 0.000 0.432 442 A N 0.326 123.092 122.820 -0.090 0.000 1.883 442 A HA -0.284 4.037 4.320 0.001 0.000 0.217 442 A C 2.314 180.028 177.584 0.217 0.000 1.186 442 A CA 2.198 54.231 52.037 -0.008 0.000 0.624 442 A CB -0.476 18.294 19.000 -0.382 0.000 0.822 442 A HN 0.276 nan 8.150 nan 0.000 0.444 443 K N -0.322 120.104 120.400 0.042 0.000 2.032 443 K HA -0.083 4.238 4.320 0.001 0.000 0.209 443 K C 1.948 178.581 176.600 0.054 0.000 1.048 443 K CA 2.082 58.392 56.287 0.038 0.000 0.927 443 K CB -0.450 32.034 32.500 -0.026 0.000 0.712 443 K HN 0.484 nan 8.250 nan 0.000 0.441 444 M N 0.328 119.959 119.600 0.051 0.000 2.149 444 M HA -0.181 4.300 4.480 0.001 0.000 0.261 444 M C 1.492 177.839 176.300 0.078 0.000 1.064 444 M CA 1.731 57.063 55.300 0.053 0.000 1.102 444 M CB -0.112 32.518 32.600 0.050 0.000 1.369 444 M HN 0.043 nan 8.290 nan 0.000 0.408 445 K N -0.280 120.209 120.400 0.149 0.000 2.458 445 K HA 0.159 4.479 4.320 0.001 0.000 0.194 445 K C 0.882 177.443 176.600 -0.065 0.000 1.024 445 K CA 0.514 56.875 56.287 0.123 0.000 1.108 445 K CB 0.195 32.898 32.500 0.339 0.000 0.846 445 K HN 0.542 nan 8.250 nan 0.000 0.518 446 G N 1.524 110.308 108.800 -0.027 0.000 2.136 446 G HA2 -0.261 3.699 3.960 0.001 0.000 0.242 446 G HA3 -0.261 3.699 3.960 0.001 0.000 0.242 446 G C -0.076 174.729 174.900 -0.158 0.000 0.989 446 G CA -0.409 44.629 45.100 -0.104 0.000 0.682 446 G HN 0.180 nan 8.290 nan 0.000 0.522 447 F N 0.829 120.757 119.950 -0.036 0.000 2.459 447 F HA 0.357 4.885 4.527 0.001 0.000 0.346 447 F C 1.510 177.237 175.800 -0.121 0.000 1.128 447 F CA 0.154 58.109 58.000 -0.074 0.000 1.268 447 F CB 0.678 39.630 39.000 -0.080 0.000 1.161 447 F HN -0.020 nan 8.300 nan 0.000 0.583 448 D N 0.646 121.058 120.400 0.021 0.000 2.301 448 D HA 0.058 4.699 4.640 0.001 0.000 0.206 448 D C -0.077 176.094 176.300 -0.214 0.000 0.979 448 D CA 0.889 54.815 54.000 -0.123 0.000 0.874 448 D CB 0.865 41.550 40.800 -0.192 0.000 0.968 448 D HN 0.186 nan 8.370 nan 0.000 0.510 449 V N 0.052 119.837 119.914 -0.215 0.000 3.048 449 V HA 0.439 4.560 4.120 0.001 0.000 0.303 449 V C -2.043 173.922 176.094 -0.215 0.000 1.214 449 V CA -0.973 61.150 62.300 -0.296 0.000 0.984 449 V CB 2.805 34.287 31.823 -0.568 0.000 1.054 449 V HN -0.087 nan 8.190 nan 0.000 0.430 450 F N 5.680 125.431 119.950 -0.332 0.000 2.449 450 F HA 0.655 5.182 4.527 0.001 0.000 0.342 450 F C -0.022 175.726 175.800 -0.087 0.000 1.127 450 F CA -0.386 57.425 58.000 -0.316 0.000 0.975 450 F CB 1.500 40.292 39.000 -0.346 0.000 1.146 450 F HN 0.544 nan 8.300 nan 0.000 0.444 451 N N 4.309 122.827 118.700 -0.303 0.000 2.399 451 N HA 0.766 5.507 4.740 0.001 0.000 0.295 451 N C -1.258 174.441 175.510 0.314 0.000 1.048 451 N CA -0.472 52.666 53.050 0.147 0.000 0.886 451 N CB 2.014 40.344 38.487 -0.262 0.000 1.185 451 N HN 0.702 nan 8.380 nan 0.000 0.487 452 A N 1.526 124.647 122.820 0.503 0.000 2.572 452 A HA 0.662 4.983 4.320 0.001 0.000 0.295 452 A C -0.774 176.588 177.584 -0.370 0.000 1.072 452 A CA -0.596 51.500 52.037 0.099 0.000 0.691 452 A CB 1.023 20.088 19.000 0.109 0.000 1.291 452 A HN 0.524 nan 8.150 nan 0.000 0.404 453 L N 0.479 121.421 121.223 -0.469 0.000 2.454 453 L HA 0.343 4.683 4.340 0.001 0.000 0.256 453 L C 0.776 177.440 176.870 -0.344 0.000 1.136 453 L CA -0.624 53.942 54.840 -0.458 0.000 0.804 453 L CB 0.837 42.706 42.059 -0.316 0.000 1.181 453 L HN 0.918 nan 8.230 nan 0.000 0.469 454 D N 0.146 120.399 120.400 -0.245 0.000 2.336 454 D HA 0.108 4.749 4.640 0.001 0.000 0.228 454 D C 0.104 176.239 176.300 -0.275 0.000 1.120 454 D CA -0.254 53.551 54.000 -0.325 0.000 0.839 454 D CB -0.298 40.414 40.800 -0.146 0.000 0.932 454 D HN 0.155 nan 8.370 nan 0.000 0.509 455 L N -2.908 118.157 121.223 -0.262 0.000 2.543 455 L HA 0.474 4.815 4.340 0.001 0.000 0.231 455 L C 1.387 178.080 176.870 -0.295 0.000 1.194 455 L CA -1.313 53.362 54.840 -0.275 0.000 0.823 455 L CB -0.613 41.260 42.059 -0.310 0.000 1.374 455 L HN -0.074 nan 8.230 nan 0.000 0.507 456 M N -1.638 117.729 119.600 -0.388 0.000 7.319 456 M HA -0.332 4.149 4.480 0.001 0.000 0.308 456 M C 0.848 177.123 176.300 -0.041 0.000 0.480 456 M CA 2.204 57.251 55.300 -0.422 0.000 1.311 456 M CB -1.032 31.255 32.600 -0.522 0.000 0.421 456 M HN 0.841 nan 8.290 nan 0.000 0.914 457 E N 0.380 120.639 120.200 0.099 0.000 2.419 457 E HA 0.130 4.480 4.350 0.001 0.000 0.190 457 E C 0.827 177.336 176.600 -0.152 0.000 1.040 457 E CA -0.017 56.425 56.400 0.071 0.000 0.900 457 E CB -0.329 29.517 29.700 0.243 0.000 1.054 457 E HN 0.451 nan 8.360 nan 0.000 0.462 458 N N 1.417 119.915 118.700 -0.337 0.000 2.166 458 N HA -0.155 4.586 4.740 0.001 0.000 0.186 458 N C 1.399 176.195 175.510 -1.189 0.000 1.019 458 N CA 0.779 53.275 53.050 -0.924 0.000 0.856 458 N CB 0.055 38.090 38.487 -0.752 0.000 0.993 458 N HN 0.087 nan 8.380 nan 0.000 0.426 459 K N 0.299 120.271 120.400 -0.713 0.000 2.281 459 K HA -0.114 4.207 4.320 0.001 0.000 0.203 459 K C 2.151 178.452 176.600 -0.498 0.000 1.046 459 K CA 1.475 57.384 56.287 -0.629 0.000 0.938 459 K CB -0.205 32.063 32.500 -0.386 0.000 0.737 459 K HN 0.389 nan 8.250 nan 0.000 0.458 460 T N -0.965 113.353 114.554 -0.393 0.000 3.007 460 T HA -0.117 4.234 4.350 0.001 0.000 0.270 460 T C 1.472 176.088 174.700 -0.139 0.000 1.107 460 T CA 0.793 62.772 62.100 -0.201 0.000 1.118 460 T CB -0.265 68.555 68.868 -0.080 0.000 0.889 460 T HN 0.345 nan 8.240 nan 0.000 0.506 461 F N -1.014 118.801 119.950 -0.225 0.000 2.789 461 F HA 0.546 5.073 4.527 0.001 0.000 0.320 461 F C 1.446 177.104 175.800 -0.237 0.000 1.079 461 F CA -1.047 56.833 58.000 -0.200 0.000 1.205 461 F CB -0.352 38.541 39.000 -0.177 0.000 1.046 461 F HN -0.006 nan 8.300 nan 0.000 0.586 462 L N 1.084 121.910 121.223 -0.661 0.000 1.970 462 L HA -0.181 4.160 4.340 0.001 0.000 0.212 462 L C 2.433 179.235 176.870 -0.114 0.000 1.071 462 L CA 2.240 56.675 54.840 -0.675 0.000 0.751 462 L CB -0.696 40.529 42.059 -1.390 0.000 0.889 462 L HN 0.189 nan 8.230 nan 0.000 0.432 463 E N -0.222 119.875 120.200 -0.172 0.000 2.106 463 E HA -0.207 4.144 4.350 0.001 0.000 0.192 463 E C 2.185 178.852 176.600 0.112 0.000 0.984 463 E CA 0.896 57.337 56.400 0.069 0.000 0.806 463 E CB 0.030 29.760 29.700 0.049 0.000 0.750 463 E HN 0.374 nan 8.360 nan 0.000 0.458 464 K N 0.367 120.807 120.400 0.068 0.000 2.147 464 K HA -0.056 4.264 4.320 0.001 0.000 0.205 464 K C 1.498 178.169 176.600 0.120 0.000 1.049 464 K CA 0.743 57.077 56.287 0.077 0.000 0.936 464 K CB 0.108 32.639 32.500 0.051 0.000 0.722 464 K HN 0.139 nan 8.250 nan 0.000 0.446 465 L N 0.550 121.903 121.223 0.217 0.000 2.741 465 L HA 0.129 4.469 4.340 0.001 0.000 0.237 465 L C -0.176 176.846 176.870 0.253 0.000 1.178 465 L CA 0.043 55.025 54.840 0.238 0.000 0.973 465 L CB 0.002 42.258 42.059 0.328 0.000 1.255 465 L HN 0.131 nan 8.230 nan 0.000 0.498 466 K N -1.245 119.313 120.400 0.264 0.000 3.339 466 K HA -0.199 4.122 4.320 0.001 0.000 0.299 466 K C -0.093 176.712 176.600 0.343 0.000 1.270 466 K CA 0.463 56.908 56.287 0.262 0.000 0.875 466 K CB -2.083 30.533 32.500 0.194 0.000 1.298 466 K HN 0.118 nan 8.250 nan 0.000 0.485 467 F N 1.223 121.339 119.950 0.278 0.000 2.506 467 F HA 0.241 4.768 4.527 0.001 0.000 0.351 467 F C 1.662 177.765 175.800 0.504 0.000 1.136 467 F CA 0.657 58.887 58.000 0.383 0.000 1.298 467 F CB 0.738 39.976 39.000 0.397 0.000 1.145 467 F HN 0.085 nan 8.300 nan 0.000 0.593 468 G N 3.009 112.155 108.800 0.578 0.000 2.448 468 G HA2 0.532 4.493 3.960 0.001 0.000 0.324 468 G HA3 0.532 4.493 3.960 0.001 0.000 0.324 468 G C -1.172 173.685 174.900 -0.072 0.000 1.203 468 G CA -0.842 44.435 45.100 0.295 0.000 0.954 468 G HN 0.696 nan 8.290 nan 0.000 0.480 469 I N 1.293 121.416 120.570 -0.745 0.000 2.692 469 I HA 0.406 4.577 4.170 0.001 0.000 0.284 469 I C 1.106 176.935 176.117 -0.480 0.000 1.159 469 I CA 0.264 60.849 61.300 -1.192 0.000 1.423 469 I CB 0.739 37.943 38.000 -1.326 0.000 1.380 469 I HN 0.498 nan 8.210 nan 0.000 0.580 470 G N 5.108 113.656 108.800 -0.421 0.000 2.521 470 G HA2 0.289 4.249 3.960 0.001 0.000 0.323 470 G HA3 0.289 4.249 3.960 0.001 0.000 0.323 470 G C -1.048 173.804 174.900 -0.080 0.000 1.211 470 G CA -0.617 44.413 45.100 -0.116 0.000 0.979 470 G HN 0.574 nan 8.290 nan 0.000 0.490 471 D N -0.402 119.998 120.400 0.000 0.000 2.339 471 D HA 0.495 5.136 4.640 0.001 0.000 0.245 471 D C 0.927 177.245 176.300 0.031 0.000 1.115 471 D CA 1.493 55.490 54.000 -0.005 0.000 0.917 471 D CB 1.231 42.026 40.800 -0.008 0.000 1.192 471 D HN 0.949 nan 8.370 nan 0.000 0.428 472 G N 1.302 110.118 108.800 0.025 0.000 2.746 472 G HA2 -0.164 3.797 3.960 0.001 0.000 0.685 472 G HA3 -0.164 3.797 3.960 0.001 0.000 0.685 472 G C -0.790 174.154 174.900 0.073 0.000 1.350 472 G CA -0.839 44.293 45.100 0.053 0.000 0.837 472 G HN 0.512 nan 8.290 nan 0.000 0.564 473 N N -1.152 117.600 118.700 0.086 0.000 2.328 473 N HA 0.670 5.411 4.740 0.001 0.000 0.299 473 N C -1.115 174.472 175.510 0.128 0.000 1.179 473 N CA -0.639 52.470 53.050 0.098 0.000 0.793 473 N CB 2.110 40.640 38.487 0.072 0.000 1.366 473 N HN 0.692 nan 8.380 nan 0.000 0.493 474 L N 1.824 123.133 121.223 0.143 0.000 2.318 474 L HA 0.377 4.718 4.340 0.001 0.000 0.277 474 L C -0.771 176.157 176.870 0.096 0.000 1.008 474 L CA -0.342 54.580 54.840 0.136 0.000 0.846 474 L CB 0.966 43.145 42.059 0.199 0.000 1.220 474 L HN 0.387 nan 8.230 nan 0.000 0.423 475 Q N 3.297 123.109 119.800 0.020 0.000 2.243 475 Q HA 0.429 4.769 4.340 0.001 0.000 0.252 475 Q C -1.511 174.300 176.000 -0.315 0.000 0.909 475 Q CA 0.174 55.890 55.803 -0.145 0.000 0.922 475 Q CB 1.463 30.043 28.738 -0.263 0.000 1.215 475 Q HN 0.535 nan 8.270 nan 0.000 0.427 476 Y N 1.614 121.633 120.300 -0.469 0.000 2.342 476 Y HA 0.456 5.006 4.550 0.001 0.000 0.334 476 Y C -0.798 174.684 175.900 -0.697 0.000 1.067 476 Y CA -0.324 57.537 58.100 -0.398 0.000 1.128 476 Y CB 0.972 39.301 38.460 -0.218 0.000 1.200 476 Y HN 0.546 nan 8.280 nan 0.000 0.464 477 Y N 2.298 122.406 120.300 -0.320 0.000 2.545 477 Y HA 0.629 5.180 4.550 0.001 0.000 0.348 477 Y C -0.887 174.747 175.900 -0.442 0.000 1.002 477 Y CA -1.191 56.584 58.100 -0.542 0.000 1.039 477 Y CB 1.611 39.350 38.460 -1.201 0.000 1.271 477 Y HN 0.289 nan 8.280 nan 0.000 0.467 478 L N 1.939 123.162 121.223 0.000 0.000 2.346 478 L HA 0.446 4.786 4.340 0.001 0.000 0.274 478 L C -1.364 175.731 176.870 0.374 0.000 1.007 478 L CA -1.082 53.872 54.840 0.190 0.000 0.818 478 L CB 1.975 44.186 42.059 0.254 0.000 1.284 478 L HN 0.607 nan 8.230 nan 0.000 0.424 479 Y N 2.997 123.541 120.300 0.408 0.000 2.328 479 Y HA 0.207 4.758 4.550 0.000 0.000 0.337 479 Y C 0.766 176.874 175.900 0.348 0.000 1.008 479 Y CA -0.220 58.132 58.100 0.420 0.000 1.129 479 Y CB 0.820 39.535 38.460 0.425 0.000 1.185 479 Y HN 0.771 nan 8.280 nan 0.000 0.476 480 N N 4.275 122.959 118.700 -0.026 0.000 2.758 480 N HA -0.241 4.500 4.740 0.001 0.000 0.248 480 N C -1.869 173.828 175.510 0.312 0.000 1.076 480 N CA 1.174 54.266 53.050 0.071 0.000 0.696 480 N CB -1.051 37.541 38.487 0.175 0.000 0.979 480 N HN 0.748 nan 8.380 nan 0.000 0.550 481 W N 1.243 122.583 121.300 0.067 0.000 2.957 481 W HA 0.309 4.970 4.660 0.000 0.000 0.327 481 W C -0.890 175.656 176.519 0.045 0.000 1.039 481 W CA -0.706 56.685 57.345 0.076 0.000 1.257 481 W CB 0.627 30.157 29.460 0.118 0.000 1.238 481 W HN 0.057 nan 8.180 nan 0.000 0.406 482 K N 5.308 125.556 120.400 -0.254 0.000 2.227 482 K HA 0.553 4.874 4.320 0.001 0.000 0.280 482 K C -0.291 176.151 176.600 -0.265 0.000 1.041 482 K CA 0.258 56.430 56.287 -0.192 0.000 0.905 482 K CB 0.643 33.015 32.500 -0.214 0.000 1.068 482 K HN 0.499 nan 8.250 nan 0.000 0.470 483 C N 1.748 120.984 119.300 -0.106 0.000 3.312 483 C HA 0.570 5.030 4.460 0.001 0.000 0.332 483 C C -2.996 171.923 174.990 -0.119 0.000 1.340 483 C CA -2.212 56.710 59.018 -0.161 0.000 1.265 483 C CB 0.877 28.780 27.740 0.273 0.000 1.563 483 C HN 0.587 nan 8.230 nan 0.000 0.471 484 P HA 0.244 nan 4.420 nan 0.000 0.269 484 P C 0.194 177.561 177.300 0.111 0.000 1.209 484 P CA 0.486 63.519 63.100 -0.112 0.000 0.776 484 P CB 0.621 32.191 31.700 -0.217 0.000 0.876 485 S N 3.044 118.786 115.700 0.070 0.000 2.593 485 S HA 0.522 4.993 4.470 0.001 0.000 0.269 485 S C 0.183 174.866 174.600 0.140 0.000 1.334 485 S CA -0.501 57.752 58.200 0.090 0.000 1.015 485 S CB 0.044 63.259 63.200 0.025 0.000 0.912 485 S HN 0.513 nan 8.310 nan 0.000 0.541 486 M N 0.545 120.210 119.600 0.109 0.000 2.644 486 M HA 0.771 5.251 4.480 0.001 0.000 0.304 486 M C 0.083 176.410 176.300 0.045 0.000 1.215 486 M CA -0.992 54.383 55.300 0.125 0.000 0.871 486 M CB 1.442 34.132 32.600 0.150 0.000 1.740 486 M HN 0.714 nan 8.290 nan 0.000 0.464 487 G N 0.187 109.016 108.800 0.048 0.000 2.606 487 G HA2 0.463 4.424 3.960 0.001 0.000 0.252 487 G HA3 0.463 4.424 3.960 0.001 0.000 0.252 487 G C 0.730 175.604 174.900 -0.045 0.000 1.206 487 G CA -0.202 44.900 45.100 0.003 0.000 0.861 487 G HN 1.031 nan 8.290 nan 0.000 0.561 488 A N 0.254 123.034 122.820 -0.066 0.000 1.940 488 A HA -0.099 4.222 4.320 0.001 0.000 0.219 488 A C 2.146 179.644 177.584 -0.143 0.000 1.176 488 A CA 2.015 53.981 52.037 -0.119 0.000 0.631 488 A CB -0.324 18.619 19.000 -0.095 0.000 0.814 488 A HN 0.757 nan 8.150 nan 0.000 0.446 489 E N -0.303 119.841 120.200 -0.093 0.000 2.409 489 E HA -0.156 4.195 4.350 0.001 0.000 0.198 489 E C 0.746 177.344 176.600 -0.003 0.000 1.024 489 E CA 0.955 57.315 56.400 -0.067 0.000 0.861 489 E CB -0.169 29.507 29.700 -0.040 0.000 0.788 489 E HN 0.419 nan 8.360 nan 0.000 0.521 490 K N 0.844 121.221 120.400 -0.038 0.000 2.358 490 K HA 0.204 4.524 4.320 0.001 0.000 0.197 490 K C 0.181 176.730 176.600 -0.084 0.000 1.025 490 K CA -0.082 56.192 56.287 -0.022 0.000 1.104 490 K CB 1.024 33.486 32.500 -0.064 0.000 0.855 490 K HN -0.005 nan 8.250 nan 0.000 0.531 491 V N 1.299 121.079 119.914 -0.224 0.000 2.455 491 V HA 0.245 4.366 4.120 0.001 0.000 0.273 491 V C 1.085 176.895 176.094 -0.473 0.000 1.045 491 V CA -0.165 61.914 62.300 -0.369 0.000 0.976 491 V CB 1.030 32.501 31.823 -0.586 0.000 0.993 491 V HN 0.306 nan 8.190 nan 0.000 0.475 492 G N 4.894 113.470 108.800 -0.374 0.000 4.547 492 G HA2 0.485 4.445 3.960 0.001 0.000 0.301 492 G HA3 0.485 4.445 3.960 0.001 0.000 0.301 492 G C -0.742 174.117 174.900 -0.069 0.000 1.240 492 G CA -0.035 44.806 45.100 -0.431 0.000 0.970 492 G HN 0.521 nan 8.290 nan 0.000 0.574 493 L N 0.663 121.834 121.223 -0.087 0.000 2.438 493 L HA 0.746 5.086 4.340 0.001 0.000 0.270 493 L C -1.272 175.659 176.870 0.102 0.000 0.972 493 L CA -0.799 54.107 54.840 0.110 0.000 0.831 493 L CB 2.448 44.594 42.059 0.145 0.000 1.273 493 L HN -0.107 nan 8.230 nan 0.000 0.405 494 V N 5.827 125.761 119.914 0.034 0.000 2.444 494 V HA 0.558 4.678 4.120 0.001 0.000 0.294 494 V C -0.530 175.657 176.094 0.155 0.000 1.022 494 V CA -0.632 61.682 62.300 0.025 0.000 0.850 494 V CB 1.641 33.294 31.823 -0.283 0.000 0.992 494 V HN 0.506 nan 8.190 nan 0.000 0.426 495 L N 3.582 124.905 121.223 0.166 0.000 2.334 495 L HA 0.628 4.969 4.340 0.001 0.000 0.270 495 L C 0.226 177.123 176.870 0.045 0.000 1.018 495 L CA -0.712 54.161 54.840 0.055 0.000 0.811 495 L CB 1.620 43.673 42.059 -0.011 0.000 1.271 495 L HN 0.617 nan 8.230 nan 0.000 0.443 496 Q N 0.000 119.732 119.800 -0.113 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.699 55.803 -0.174 0.000 1.022 496 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481