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 1a1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSLAGRDLL CLQDYTAEEI WTILETAKMF KIWQKIGKPH RLLEGKTLAM DATA SEQUENCE IFQKPSTRTR VSFEVAMAHL GGHALYLNAQ DLQLRRGETI ADTARVLSRY DATA SEQUENCE VDAIMARVYD HKDVEDLAKY ATVPVINGLS DFSHPCQALA DYMTIWEKKG DATA SEQUENCE TIKGVKVVYV GDGNNVAHSL MIAGTKLGAD VVVATPEGYE PDEKVIKWAE DATA SEQUENCE QNAAESGGSF ELLHDPVKAV KDADVIYTDV WASMGQEAEA EERRKIFRPF DATA SEQUENCE QVNKDLVKHA KPDYMFMHCL PAHRGEEVTD DVIDSPNSVV WDQAENRLHA DATA SEQUENCE QKAVLALVMG GIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.304 62.300 0.008 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 V N 0.922 120.839 119.914 0.005 0.000 3.114 2 V HA 0.749 4.868 4.120 -0.002 0.000 0.308 2 V C 0.195 176.287 176.094 -0.003 0.000 1.168 2 V CA 0.113 62.408 62.300 -0.008 0.000 1.015 2 V CB 2.270 34.079 31.823 -0.024 0.000 1.050 2 V HN 1.402 nan 8.190 nan 0.000 0.433 3 S N 1.581 117.275 115.700 -0.010 0.000 2.580 3 S HA 0.494 4.963 4.470 -0.002 0.000 0.274 3 S C 0.172 174.765 174.600 -0.012 0.000 1.329 3 S CA -0.259 57.941 58.200 -0.000 0.000 1.036 3 S CB 0.257 63.456 63.200 -0.002 0.000 0.919 3 S HN 0.577 nan 8.310 nan 0.000 0.515 4 L N 3.130 124.360 121.223 0.013 0.000 3.229 4 L HA 0.369 4.709 4.340 -0.002 0.000 0.286 4 L C 0.768 177.656 176.870 0.030 0.000 1.239 4 L CA -0.524 54.321 54.840 0.009 0.000 1.035 4 L CB -0.215 41.884 42.059 0.066 0.000 1.408 4 L HN 0.720 nan 8.230 nan 0.000 0.593 5 A N 0.585 123.421 122.820 0.027 0.000 2.553 5 A HA 0.351 4.670 4.320 -0.002 0.000 0.258 5 A C 1.519 179.118 177.584 0.025 0.000 1.069 5 A CA 1.154 53.212 52.037 0.034 0.000 0.767 5 A CB -0.369 18.648 19.000 0.028 0.000 0.997 5 A HN 0.749 nan 8.150 nan 0.000 0.512 6 G N 2.260 111.082 108.800 0.035 0.000 2.205 6 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.261 6 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.261 6 G C 0.579 175.494 174.900 0.025 0.000 0.980 6 G CA 0.419 45.535 45.100 0.026 0.000 0.632 6 G HN 0.844 nan 8.290 nan 0.000 0.533 7 R N 0.962 121.483 120.500 0.034 0.000 2.774 7 R HA 0.414 4.753 4.340 -0.002 0.000 0.269 7 R C -0.184 176.166 176.300 0.083 0.000 1.068 7 R CA 0.032 56.158 56.100 0.044 0.000 1.180 7 R CB 0.223 30.549 30.300 0.042 0.000 1.077 7 R HN 0.323 nan 8.270 nan 0.000 0.513 8 D N 0.631 121.091 120.400 0.101 0.000 2.326 8 D HA 0.311 4.950 4.640 -0.002 0.000 0.248 8 D C -0.534 175.870 176.300 0.172 0.000 1.001 8 D CA -0.568 53.490 54.000 0.097 0.000 0.961 8 D CB 1.612 42.447 40.800 0.058 0.000 1.183 8 D HN 0.057 nan 8.370 nan 0.000 0.502 9 L N 2.026 123.310 121.223 0.101 0.000 2.470 9 L HA 0.163 4.502 4.340 -0.002 0.000 0.253 9 L C -0.608 176.277 176.870 0.025 0.000 1.163 9 L CA -0.220 54.645 54.840 0.042 0.000 0.932 9 L CB 0.558 42.610 42.059 -0.012 0.000 1.213 9 L HN 0.185 nan 8.230 nan 0.000 0.485 10 L N 1.952 123.213 121.223 0.063 0.000 2.286 10 L HA 0.394 4.733 4.340 -0.002 0.000 0.203 10 L C 0.589 177.578 176.870 0.199 0.000 1.068 10 L CA 0.527 55.428 54.840 0.101 0.000 0.811 10 L CB -0.242 41.876 42.059 0.099 0.000 0.989 10 L HN 0.646 nan 8.230 nan 0.000 0.467 11 C N -1.093 118.282 119.300 0.125 0.000 3.006 11 C HA 0.375 4.834 4.460 -0.002 0.000 0.359 11 C C 1.078 176.032 174.990 -0.060 0.000 1.103 11 C CA -0.795 58.269 59.018 0.076 0.000 1.286 11 C CB 0.477 28.333 27.740 0.193 0.000 1.694 11 C HN 0.216 nan 8.230 nan 0.000 0.511 12 L N 3.254 124.381 121.223 -0.159 0.000 2.456 12 L HA 0.030 4.369 4.340 -0.002 0.000 0.224 12 L C 2.358 179.141 176.870 -0.145 0.000 1.148 12 L CA 1.459 56.165 54.840 -0.223 0.000 0.825 12 L CB -0.888 41.023 42.059 -0.246 0.000 0.937 12 L HN 0.913 nan 8.230 nan 0.000 0.450 13 Q N -0.342 119.314 119.800 -0.239 0.000 2.437 13 Q HA -0.143 4.196 4.340 -0.002 0.000 0.210 13 Q C 1.245 177.087 176.000 -0.264 0.000 0.972 13 Q CA 1.141 56.703 55.803 -0.403 0.000 0.903 13 Q CB -0.036 28.124 28.738 -0.964 0.000 0.967 13 Q HN 0.426 nan 8.270 nan 0.000 0.486 14 D N -1.033 119.326 120.400 -0.069 0.000 2.347 14 D HA -0.048 4.591 4.640 -0.002 0.000 0.213 14 D C -0.456 175.883 176.300 0.065 0.000 0.985 14 D CA 0.369 54.377 54.000 0.012 0.000 0.879 14 D CB 0.105 40.971 40.800 0.111 0.000 0.919 14 D HN 0.207 nan 8.370 nan 0.000 0.526 15 Y N 1.117 121.332 120.300 -0.141 0.000 2.352 15 Y HA 0.235 4.784 4.550 -0.002 0.000 0.326 15 Y C 1.318 177.144 175.900 -0.124 0.000 1.166 15 Y CA -1.322 56.709 58.100 -0.116 0.000 1.182 15 Y CB 0.911 39.304 38.460 -0.111 0.000 1.216 15 Y HN -0.263 nan 8.280 nan 0.000 0.474 16 T N -1.623 112.915 114.554 -0.026 0.000 2.847 16 T HA 0.494 4.843 4.350 -0.002 0.000 0.279 16 T C 1.240 175.936 174.700 -0.006 0.000 0.984 16 T CA -0.239 61.841 62.100 -0.034 0.000 0.988 16 T CB 1.259 70.098 68.868 -0.049 0.000 1.040 16 T HN 0.716 nan 8.240 nan 0.000 0.528 17 A N -0.170 122.647 122.820 -0.006 0.000 1.972 17 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 17 A C 2.266 179.922 177.584 0.120 0.000 1.169 17 A CA 1.720 53.766 52.037 0.014 0.000 0.635 17 A CB -1.052 17.992 19.000 0.073 0.000 0.810 17 A HN 1.025 nan 8.150 nan 0.000 0.446 18 E N -0.122 120.143 120.200 0.109 0.000 2.106 18 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 18 E C 1.852 178.513 176.600 0.102 0.000 0.984 18 E CA 1.220 57.697 56.400 0.128 0.000 0.806 18 E CB -0.089 29.640 29.700 0.048 0.000 0.750 18 E HN 0.764 nan 8.360 nan 0.000 0.458 19 E N 0.335 120.565 120.200 0.049 0.000 2.072 19 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 19 E C 2.282 178.952 176.600 0.117 0.000 0.985 19 E CA 1.147 57.582 56.400 0.059 0.000 0.801 19 E CB -0.236 29.441 29.700 -0.038 0.000 0.750 19 E HN 0.377 nan 8.360 nan 0.000 0.452 20 I N -1.130 119.476 120.570 0.060 0.000 2.493 20 I HA -0.157 4.012 4.170 -0.002 0.000 0.254 20 I C 1.731 177.722 176.117 -0.210 0.000 1.160 20 I CA 1.318 62.563 61.300 -0.091 0.000 1.445 20 I CB -0.228 37.634 38.000 -0.230 0.000 1.086 20 I HN 0.097 nan 8.210 nan 0.000 0.433 21 W N 1.133 122.370 121.300 -0.106 0.000 2.436 21 W HA -0.104 4.555 4.660 -0.003 0.000 0.284 21 W C 2.591 179.035 176.519 -0.125 0.000 1.225 21 W CA 1.451 58.688 57.345 -0.180 0.000 1.271 21 W CB -0.365 28.977 29.460 -0.197 0.000 1.114 21 W HN 0.022 nan 8.180 nan 0.000 0.559 22 T N 0.993 115.642 114.554 0.158 0.000 2.684 22 T HA -0.268 4.082 4.350 -0.002 0.000 0.267 22 T C 1.675 176.422 174.700 0.079 0.000 1.036 22 T CA 1.860 64.019 62.100 0.098 0.000 1.148 22 T CB -0.528 68.384 68.868 0.072 0.000 0.863 22 T HN 0.249 nan 8.240 nan 0.000 0.436 23 I N 0.432 121.042 120.570 0.067 0.000 2.315 23 I HA -0.030 4.139 4.170 -0.002 0.000 0.248 23 I C 1.968 178.123 176.117 0.063 0.000 1.117 23 I CA 1.492 62.831 61.300 0.065 0.000 1.404 23 I CB -0.451 37.587 38.000 0.063 0.000 1.071 23 I HN 0.172 nan 8.210 nan 0.000 0.419 24 L N 0.311 121.546 121.223 0.021 0.000 2.093 24 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 24 L C 2.542 179.571 176.870 0.265 0.000 1.085 24 L CA 1.482 56.371 54.840 0.082 0.000 0.755 24 L CB -0.799 41.153 42.059 -0.178 0.000 0.904 24 L HN 0.341 nan 8.230 nan 0.000 0.435 25 E N -0.315 120.011 120.200 0.210 0.000 2.046 25 E HA -0.152 4.198 4.350 -0.002 0.000 0.190 25 E C 2.105 178.736 176.600 0.052 0.000 0.982 25 E CA 1.674 58.210 56.400 0.227 0.000 0.800 25 E CB -0.075 29.712 29.700 0.146 0.000 0.756 25 E HN 0.380 nan 8.360 nan 0.000 0.449 26 T N 0.951 115.492 114.554 -0.020 0.000 2.833 26 T HA -0.155 4.194 4.350 -0.002 0.000 0.269 26 T C 1.940 176.543 174.700 -0.163 0.000 1.054 26 T CA 1.126 63.107 62.100 -0.198 0.000 1.135 26 T CB -0.176 68.622 68.868 -0.116 0.000 0.869 26 T HN 0.230 nan 8.240 nan 0.000 0.466 27 A N 1.696 124.560 122.820 0.073 0.000 1.898 27 A HA -0.062 4.257 4.320 -0.002 0.000 0.216 27 A C 2.221 179.848 177.584 0.072 0.000 1.181 27 A CA 1.829 53.971 52.037 0.175 0.000 0.620 27 A CB -0.512 18.605 19.000 0.195 0.000 0.819 27 A HN 0.504 nan 8.150 nan 0.000 0.442 28 K N -0.645 119.797 120.400 0.070 0.000 2.063 28 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 28 K C 2.125 178.608 176.600 -0.195 0.000 1.048 28 K CA 1.784 58.053 56.287 -0.031 0.000 0.928 28 K CB -0.288 32.234 32.500 0.036 0.000 0.713 28 K HN 0.505 nan 8.250 nan 0.000 0.442 29 M N -0.018 119.390 119.600 -0.320 0.000 2.065 29 M HA -0.180 4.299 4.480 -0.002 0.000 0.259 29 M C 1.593 177.378 176.300 -0.858 0.000 1.069 29 M CA 1.794 56.684 55.300 -0.684 0.000 1.110 29 M CB -0.164 31.904 32.600 -0.888 0.000 1.328 29 M HN 0.128 nan 8.290 nan 0.000 0.405 30 F N 0.752 120.299 119.950 -0.673 0.000 2.216 30 F HA -0.167 4.357 4.527 -0.005 0.000 0.300 30 F C 2.518 178.117 175.800 -0.336 0.000 1.085 30 F CA 1.524 59.158 58.000 -0.609 0.000 1.326 30 F CB -0.820 37.989 39.000 -0.318 0.000 1.027 30 F HN 0.218 nan 8.300 nan 0.000 0.497 31 K N 0.573 120.874 120.400 -0.165 0.000 2.057 31 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 31 K C 2.117 178.616 176.600 -0.168 0.000 1.050 31 K CA 1.249 57.306 56.287 -0.384 0.000 0.935 31 K CB -0.241 31.943 32.500 -0.527 0.000 0.715 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 I N -0.307 120.190 120.570 -0.122 0.000 2.179 32 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 32 I C 2.137 178.380 176.117 0.210 0.000 1.088 32 I CA 1.355 62.659 61.300 0.007 0.000 1.357 32 I CB -0.381 37.612 38.000 -0.013 0.000 1.051 32 I HN 0.420 nan 8.210 nan 0.000 0.409 33 W N 0.882 122.173 121.300 -0.014 0.000 2.290 33 W HA -0.348 4.316 4.660 0.008 0.000 0.328 33 W C 2.805 179.372 176.519 0.080 0.000 1.272 33 W CA 0.751 58.118 57.345 0.036 0.000 1.262 33 W CB -0.380 29.085 29.460 0.010 0.000 1.151 33 W HN 0.264 nan 8.180 nan 0.000 0.473 34 Q N 0.770 120.785 119.800 0.358 0.000 2.135 34 Q HA -0.219 4.120 4.340 -0.002 0.000 0.204 34 Q C 1.952 178.040 176.000 0.146 0.000 0.981 34 Q CA 1.349 57.305 55.803 0.256 0.000 0.856 34 Q CB -0.131 28.754 28.738 0.245 0.000 0.902 34 Q HN 0.135 nan 8.270 nan 0.000 0.425 35 K N 0.628 121.091 120.400 0.105 0.000 2.217 35 K HA -0.059 4.260 4.320 -0.002 0.000 0.202 35 K C 2.023 178.663 176.600 0.068 0.000 1.051 35 K CA 0.880 57.207 56.287 0.067 0.000 0.952 35 K CB -0.226 32.293 32.500 0.032 0.000 0.736 35 K HN 0.517 nan 8.250 nan 0.000 0.453 36 I N -3.347 117.279 120.570 0.093 0.000 3.793 36 I HA 0.274 4.443 4.170 -0.002 0.000 0.315 36 I C 0.732 176.881 176.117 0.052 0.000 1.275 36 I CA 0.445 61.786 61.300 0.068 0.000 1.214 36 I CB -0.112 37.933 38.000 0.075 0.000 1.018 36 I HN 0.103 nan 8.210 nan 0.000 0.439 37 G N 2.500 111.342 108.800 0.070 0.000 2.149 37 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.235 37 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.235 37 G C 0.116 175.030 174.900 0.023 0.000 1.018 37 G CA 0.294 45.417 45.100 0.039 0.000 0.728 37 G HN 0.627 nan 8.290 nan 0.000 0.508 38 K N 0.838 121.271 120.400 0.054 0.000 2.248 38 K HA 0.514 4.834 4.320 -0.002 0.000 0.281 38 K C -2.215 174.421 176.600 0.059 0.000 1.054 38 K CA -2.034 54.232 56.287 -0.034 0.000 0.903 38 K CB 1.266 33.640 32.500 -0.210 0.000 1.077 38 K HN 0.042 nan 8.250 nan 0.000 0.474 39 P HA -0.003 nan 4.420 nan 0.000 0.270 39 P C -1.142 176.164 177.300 0.011 0.000 1.223 39 P CA 0.098 63.140 63.100 -0.097 0.000 0.785 39 P CB 0.334 31.977 31.700 -0.094 0.000 0.923 40 H N -0.483 118.638 119.070 0.085 0.000 3.225 40 H HA 0.204 4.759 4.556 -0.001 0.000 0.205 40 H C -0.612 174.818 175.328 0.170 0.000 1.314 40 H CA -0.480 55.684 56.048 0.193 0.000 1.336 40 H CB -0.510 29.552 29.762 0.502 0.000 2.276 40 H HN 0.271 nan 8.280 nan 0.000 0.535 41 R N 1.802 122.329 120.500 0.045 0.000 4.559 41 R HA 0.156 4.495 4.340 -0.002 0.000 0.177 41 R C 0.934 177.303 176.300 0.116 0.000 1.875 41 R CA -0.139 55.991 56.100 0.050 0.000 1.509 41 R CB -0.002 30.309 30.300 0.018 0.000 1.395 41 R HN 0.376 nan 8.270 nan 0.000 0.830 42 L N 0.426 121.762 121.223 0.189 0.000 2.465 42 L HA -0.071 4.268 4.340 -0.002 0.000 0.224 42 L C 0.960 177.916 176.870 0.144 0.000 1.145 42 L CA 1.004 55.959 54.840 0.193 0.000 0.834 42 L CB 0.010 42.239 42.059 0.283 0.000 0.944 42 L HN 0.402 nan 8.230 nan 0.000 0.451 43 L N -0.277 121.019 121.223 0.121 0.000 3.096 43 L HA 0.240 4.579 4.340 -0.002 0.000 0.272 43 L C 0.061 176.984 176.870 0.087 0.000 1.311 43 L CA -0.355 54.547 54.840 0.103 0.000 0.943 43 L CB 0.209 42.330 42.059 0.104 0.000 1.348 43 L HN 0.075 nan 8.230 nan 0.000 0.562 44 E N 1.155 121.401 120.200 0.077 0.000 2.452 44 E HA 0.053 4.402 4.350 -0.002 0.000 0.261 44 E C 1.183 177.822 176.600 0.064 0.000 0.987 44 E CA 0.961 57.400 56.400 0.065 0.000 0.926 44 E CB 0.977 30.708 29.700 0.052 0.000 0.934 44 E HN 0.565 nan 8.360 nan 0.000 0.452 45 G N 2.874 111.712 108.800 0.063 0.000 2.189 45 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.267 45 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.267 45 G C 0.371 175.316 174.900 0.074 0.000 0.975 45 G CA 0.843 45.979 45.100 0.059 0.000 0.644 45 G HN 0.379 nan 8.290 nan 0.000 0.537 46 K N 1.430 121.882 120.400 0.086 0.000 2.185 46 K HA 0.630 4.949 4.320 -0.002 0.000 0.271 46 K C 0.613 177.280 176.600 0.112 0.000 1.013 46 K CA 0.595 56.937 56.287 0.090 0.000 0.943 46 K CB 0.962 33.515 32.500 0.088 0.000 0.998 46 K HN 0.366 nan 8.250 nan 0.000 0.468 47 T N 0.353 114.973 114.554 0.109 0.000 2.876 47 T HA 0.520 4.869 4.350 -0.002 0.000 0.289 47 T C -1.066 173.685 174.700 0.085 0.000 1.014 47 T CA -0.998 61.178 62.100 0.127 0.000 0.986 47 T CB 1.009 69.968 68.868 0.151 0.000 1.021 47 T HN 0.310 nan 8.240 nan 0.000 0.458 48 L N 2.409 123.667 121.223 0.057 0.000 2.372 48 L HA 0.733 5.072 4.340 -0.002 0.000 0.274 48 L C -0.630 176.237 176.870 -0.005 0.000 0.988 48 L CA -0.756 54.096 54.840 0.019 0.000 0.833 48 L CB 1.019 43.091 42.059 0.022 0.000 1.236 48 L HN 1.064 nan 8.230 nan 0.000 0.410 49 A N 7.065 129.876 122.820 -0.016 0.000 2.276 49 A HA 0.628 4.947 4.320 -0.002 0.000 0.300 49 A C -0.178 177.349 177.584 -0.096 0.000 1.235 49 A CA -0.490 51.533 52.037 -0.023 0.000 0.867 49 A CB 0.284 19.282 19.000 -0.003 0.000 1.137 49 A HN 0.816 nan 8.150 nan 0.000 0.527 50 M N 3.821 123.372 119.600 -0.081 0.000 2.088 50 M HA 0.391 4.870 4.480 -0.002 0.000 0.346 50 M C -0.892 175.259 176.300 -0.248 0.000 1.111 50 M CA 0.237 55.412 55.300 -0.208 0.000 1.017 50 M CB 0.893 33.502 32.600 0.015 0.000 1.568 50 M HN 0.488 nan 8.290 nan 0.000 0.445 51 I N 3.760 124.087 120.570 -0.405 0.000 2.330 51 I HA 0.345 4.514 4.170 -0.002 0.000 0.289 51 I C -1.105 174.740 176.117 -0.452 0.000 1.001 51 I CA -0.308 60.809 61.300 -0.305 0.000 1.193 51 I CB 0.732 38.609 38.000 -0.206 0.000 1.345 51 I HN 0.541 nan 8.210 nan 0.000 0.461 52 F N 4.953 124.822 119.950 -0.134 0.000 2.347 52 F HA 0.264 4.789 4.527 -0.002 0.000 0.366 52 F C 1.139 176.885 175.800 -0.090 0.000 1.107 52 F CA -0.355 57.594 58.000 -0.084 0.000 1.058 52 F CB 1.517 40.522 39.000 0.009 0.000 1.236 52 F HN 0.463 nan 8.300 nan 0.000 0.456 53 Q N 2.057 121.883 119.800 0.042 0.000 2.403 53 Q HA 0.081 4.420 4.340 -0.002 0.000 0.203 53 Q C -0.299 175.702 176.000 0.002 0.000 0.932 53 Q CA 0.507 56.333 55.803 0.039 0.000 0.945 53 Q CB 0.385 29.151 28.738 0.046 0.000 1.045 53 Q HN 0.444 nan 8.270 nan 0.000 0.511 54 K N -0.039 120.342 120.400 -0.032 0.000 2.582 54 K HA 0.332 4.651 4.320 -0.002 0.000 0.259 54 K C -2.943 173.678 176.600 0.036 0.000 0.973 54 K CA -1.713 54.523 56.287 -0.086 0.000 0.880 54 K CB 1.374 33.594 32.500 -0.466 0.000 1.310 54 K HN -0.215 nan 8.250 nan 0.000 0.443 55 P HA 0.031 nan 4.420 nan 0.000 0.269 55 P C -1.154 176.129 177.300 -0.029 0.000 1.200 55 P CA 0.027 63.117 63.100 -0.016 0.000 0.779 55 P CB 0.538 32.230 31.700 -0.013 0.000 0.841 56 S N -0.296 115.326 115.700 -0.130 0.000 2.288 56 S HA 0.115 4.584 4.470 -0.002 0.000 0.214 56 S C 0.771 175.291 174.600 -0.133 0.000 0.720 56 S CA -0.418 57.749 58.200 -0.055 0.000 0.934 56 S CB -0.740 62.516 63.200 0.092 0.000 1.349 56 S HN 0.348 nan 8.310 nan 0.000 0.382 57 T N 3.948 118.431 114.554 -0.118 0.000 2.708 57 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 57 T C 1.896 176.562 174.700 -0.058 0.000 1.037 57 T CA 1.719 63.741 62.100 -0.130 0.000 1.146 57 T CB -0.159 68.647 68.868 -0.102 0.000 0.865 57 T HN 0.624 nan 8.240 nan 0.000 0.435 58 R N 0.815 121.313 120.500 -0.004 0.000 2.117 58 R HA -0.059 4.280 4.340 -0.002 0.000 0.243 58 R C 2.681 179.021 176.300 0.067 0.000 1.143 58 R CA 1.723 57.837 56.100 0.023 0.000 0.968 58 R CB -0.902 29.422 30.300 0.040 0.000 0.863 58 R HN 0.288 nan 8.270 nan 0.000 0.444 59 T N 0.283 114.926 114.554 0.149 0.000 2.851 59 T HA -0.031 4.318 4.350 -0.002 0.000 0.262 59 T C 1.748 176.678 174.700 0.383 0.000 1.043 59 T CA 0.648 62.938 62.100 0.316 0.000 1.140 59 T CB -0.070 69.066 68.868 0.447 0.000 0.872 59 T HN 0.141 nan 8.240 nan 0.000 0.446 60 R N 1.251 121.870 120.500 0.199 0.000 2.073 60 R HA -0.071 4.268 4.340 -0.002 0.000 0.234 60 R C 2.546 178.879 176.300 0.055 0.000 1.134 60 R CA 1.609 57.772 56.100 0.106 0.000 0.952 60 R CB -0.845 29.209 30.300 -0.410 0.000 0.850 60 R HN 0.426 nan 8.270 nan 0.000 0.433 61 V N 0.510 120.409 119.914 -0.026 0.000 2.719 61 V HA -0.106 4.013 4.120 -0.002 0.000 0.252 61 V C 2.236 178.304 176.094 -0.045 0.000 1.065 61 V CA 2.167 64.437 62.300 -0.050 0.000 1.086 61 V CB -0.240 31.535 31.823 -0.081 0.000 0.700 61 V HN 0.481 nan 8.190 nan 0.000 0.467 62 S N -0.231 115.449 115.700 -0.034 0.000 2.383 62 S HA -0.104 4.365 4.470 -0.002 0.000 0.227 62 S C 1.862 176.362 174.600 -0.167 0.000 1.026 62 S CA 1.557 59.676 58.200 -0.136 0.000 0.981 62 S CB -0.936 62.158 63.200 -0.177 0.000 0.818 62 S HN 0.557 nan 8.310 nan 0.000 0.472 63 F N 2.046 121.988 119.950 -0.013 0.000 2.206 63 F HA 0.186 4.712 4.527 -0.002 0.000 0.298 63 F C 2.731 178.508 175.800 -0.039 0.000 1.090 63 F CA 1.277 59.272 58.000 -0.007 0.000 1.323 63 F CB -0.386 38.645 39.000 0.050 0.000 1.028 63 F HN 0.290 nan 8.300 nan 0.000 0.492 64 E N -0.071 120.210 120.200 0.135 0.000 2.106 64 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 64 E C 2.180 178.745 176.600 -0.059 0.000 0.984 64 E CA 1.055 57.472 56.400 0.028 0.000 0.806 64 E CB 0.012 29.708 29.700 -0.007 0.000 0.750 64 E HN 0.166 nan 8.360 nan 0.000 0.458 65 V N 0.880 120.719 119.914 -0.126 0.000 2.453 65 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 65 V C 2.352 178.204 176.094 -0.404 0.000 1.048 65 V CA 1.503 63.639 62.300 -0.273 0.000 1.049 65 V CB -0.498 31.147 31.823 -0.297 0.000 0.672 65 V HN 0.408 nan 8.190 nan 0.000 0.457 66 A N -0.461 122.194 122.820 -0.274 0.000 1.908 66 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 66 A C 2.232 179.762 177.584 -0.091 0.000 1.181 66 A CA 2.035 53.944 52.037 -0.213 0.000 0.627 66 A CB -0.452 18.438 19.000 -0.184 0.000 0.818 66 A HN 0.396 nan 8.150 nan 0.000 0.445 67 M N -0.818 118.765 119.600 -0.029 0.000 2.254 67 M HA -0.022 4.457 4.480 -0.002 0.000 0.265 67 M C 2.466 178.785 176.300 0.032 0.000 1.066 67 M CA 1.336 56.653 55.300 0.027 0.000 1.123 67 M CB -1.221 31.407 32.600 0.048 0.000 1.388 67 M HN 0.505 nan 8.290 nan 0.000 0.425 68 A N -0.685 122.134 122.820 -0.002 0.000 1.898 68 A HA -0.187 4.132 4.320 -0.002 0.000 0.216 68 A C 1.797 179.456 177.584 0.125 0.000 1.181 68 A CA 1.535 53.603 52.037 0.052 0.000 0.620 68 A CB -0.949 18.070 19.000 0.031 0.000 0.819 68 A HN 0.433 nan 8.150 nan 0.000 0.442 69 H N -0.188 118.870 119.070 -0.020 0.000 2.422 69 H HA -0.000 4.555 4.556 -0.001 0.000 0.298 69 H C 1.558 176.827 175.328 -0.099 0.000 1.098 69 H CA 1.292 57.300 56.048 -0.067 0.000 1.315 69 H CB -0.311 29.439 29.762 -0.021 0.000 1.382 69 H HN 0.422 nan 8.280 nan 0.000 0.523 70 L N -0.968 120.313 121.223 0.097 0.000 2.591 70 L HA 0.181 4.520 4.340 -0.002 0.000 0.228 70 L C 1.392 178.305 176.870 0.072 0.000 1.133 70 L CA 0.478 55.366 54.840 0.079 0.000 0.880 70 L CB 0.173 42.280 42.059 0.081 0.000 1.033 70 L HN 0.404 nan 8.230 nan 0.000 0.450 71 G N -0.079 108.759 108.800 0.064 0.000 2.143 71 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.249 71 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.249 71 G C 0.474 175.423 174.900 0.082 0.000 0.981 71 G CA -0.003 45.135 45.100 0.064 0.000 0.665 71 G HN 0.518 nan 8.290 nan 0.000 0.528 72 G N -1.321 107.536 108.800 0.094 0.000 2.702 72 G HA2 0.657 4.616 3.960 -0.002 0.000 0.254 72 G HA3 0.657 4.616 3.960 -0.002 0.000 0.254 72 G C -0.668 174.332 174.900 0.167 0.000 1.380 72 G CA -0.107 45.063 45.100 0.117 0.000 1.042 72 G HN 1.054 nan 8.290 nan 0.000 0.557 73 H N -1.440 117.662 119.070 0.053 0.000 2.877 73 H HA 0.625 5.180 4.556 -0.002 0.000 0.347 73 H C -0.529 174.837 175.328 0.063 0.000 1.042 73 H CA -0.193 55.887 56.048 0.053 0.000 1.276 73 H CB 1.381 31.170 29.762 0.045 0.000 1.681 73 H HN 0.640 nan 8.280 nan 0.000 0.521 74 A N 5.044 127.605 122.820 -0.431 0.000 2.290 74 A HA 0.578 4.897 4.320 -0.002 0.000 0.310 74 A C -1.223 176.119 177.584 -0.402 0.000 1.202 74 A CA -0.641 51.242 52.037 -0.257 0.000 0.837 74 A CB 0.217 19.169 19.000 -0.080 0.000 1.139 74 A HN 0.545 nan 8.150 nan 0.000 0.509 75 L N 1.958 123.105 121.223 -0.128 0.000 2.309 75 L HA 0.373 4.712 4.340 -0.002 0.000 0.282 75 L C -0.364 176.579 176.870 0.122 0.000 1.036 75 L CA -0.361 54.483 54.840 0.008 0.000 0.806 75 L CB 0.946 43.065 42.059 0.099 0.000 1.220 75 L HN 0.648 nan 8.230 nan 0.000 0.429 76 Y N 4.195 124.514 120.300 0.032 0.000 2.434 76 Y HA 0.540 5.089 4.550 -0.002 0.000 0.341 76 Y C -1.152 174.812 175.900 0.107 0.000 0.965 76 Y CA -0.958 57.202 58.100 0.101 0.000 1.205 76 Y CB 0.565 39.076 38.460 0.084 0.000 1.121 76 Y HN 0.319 nan 8.280 nan 0.000 0.507 77 L N 6.603 127.693 121.223 -0.222 0.000 2.264 77 L HA 0.316 4.655 4.340 -0.002 0.000 0.289 77 L C 0.184 176.786 176.870 -0.447 0.000 1.044 77 L CA -0.410 54.264 54.840 -0.278 0.000 0.807 77 L CB 0.356 42.341 42.059 -0.124 0.000 1.192 77 L HN 0.712 nan 8.230 nan 0.000 0.425 78 N N 1.782 120.204 118.700 -0.464 0.000 2.476 78 N HA 0.411 5.150 4.740 -0.002 0.000 0.287 78 N C 0.810 176.249 175.510 -0.117 0.000 1.262 78 N CA 0.136 52.979 53.050 -0.344 0.000 0.980 78 N CB 1.550 39.882 38.487 -0.258 0.000 1.163 78 N HN 0.588 nan 8.380 nan 0.000 0.592 79 A N 0.131 122.929 122.820 -0.036 0.000 2.119 79 A HA -0.044 4.275 4.320 -0.002 0.000 0.216 79 A C 1.511 179.099 177.584 0.008 0.000 1.152 79 A CA 1.117 53.162 52.037 0.013 0.000 0.708 79 A CB -0.307 18.728 19.000 0.058 0.000 0.805 79 A HN 0.740 nan 8.150 nan 0.000 0.460 80 Q N -0.354 119.443 119.800 -0.005 0.000 2.425 80 Q HA 0.019 4.358 4.340 -0.002 0.000 0.204 80 Q C 0.415 176.411 176.000 -0.008 0.000 0.933 80 Q CA 0.966 56.770 55.803 0.002 0.000 0.939 80 Q CB 0.378 29.121 28.738 0.009 0.000 1.044 80 Q HN 0.607 nan 8.270 nan 0.000 0.513 81 D N -1.077 119.307 120.400 -0.026 0.000 2.504 81 D HA 0.080 4.719 4.640 -0.002 0.000 0.276 81 D C -0.394 175.892 176.300 -0.024 0.000 1.073 81 D CA 0.160 54.144 54.000 -0.026 0.000 0.905 81 D CB 0.785 41.558 40.800 -0.044 0.000 1.350 81 D HN -0.001 nan 8.370 nan 0.000 0.496 82 L N 3.008 124.211 121.223 -0.033 0.000 2.481 82 L HA 0.247 4.586 4.340 -0.002 0.000 0.255 82 L C -1.016 175.848 176.870 -0.011 0.000 1.192 82 L CA -0.681 54.143 54.840 -0.026 0.000 0.924 82 L CB 0.842 42.876 42.059 -0.040 0.000 1.179 82 L HN -0.185 nan 8.230 nan 0.000 0.491 83 Q N 1.428 121.230 119.800 0.003 0.000 2.417 83 Q HA 0.380 4.720 4.340 -0.002 0.000 0.241 83 Q C 0.447 176.451 176.000 0.007 0.000 1.008 83 Q CA 0.057 55.872 55.803 0.019 0.000 0.901 83 Q CB 1.062 29.810 28.738 0.016 0.000 1.259 83 Q HN 0.521 nan 8.270 nan 0.000 0.489 84 L N -0.126 121.105 121.223 0.014 0.000 2.194 84 L HA 0.161 4.500 4.340 -0.002 0.000 0.197 84 L C 1.574 178.440 176.870 -0.008 0.000 1.106 84 L CA 0.311 55.151 54.840 -0.000 0.000 0.785 84 L CB -0.079 41.982 42.059 0.004 0.000 0.960 84 L HN 0.600 nan 8.230 nan 0.000 0.465 85 R N 0.518 121.016 120.500 -0.002 0.000 2.541 85 R HA 0.034 4.373 4.340 -0.002 0.000 0.245 85 R C 1.345 177.639 176.300 -0.011 0.000 1.154 85 R CA 0.025 56.118 56.100 -0.010 0.000 1.179 85 R CB -0.002 30.295 30.300 -0.005 0.000 1.189 85 R HN 0.359 nan 8.270 nan 0.000 0.526 86 R N 0.027 120.522 120.500 -0.008 0.000 2.040 86 R HA 0.036 4.375 4.340 -0.002 0.000 0.209 86 R C 1.813 178.107 176.300 -0.010 0.000 1.281 86 R CA 0.882 56.978 56.100 -0.007 0.000 1.064 86 R CB -0.220 30.079 30.300 -0.001 0.000 0.950 86 R HN 0.231 nan 8.270 nan 0.000 0.462 87 G N 0.027 108.821 108.800 -0.010 0.000 2.985 87 G HA2 0.004 3.963 3.960 -0.002 0.000 0.209 87 G HA3 0.004 3.963 3.960 -0.002 0.000 0.209 87 G C -0.115 174.775 174.900 -0.017 0.000 1.165 87 G CA 0.046 45.139 45.100 -0.011 0.000 0.776 87 G HN 0.426 nan 8.290 nan 0.000 0.541 88 E N -1.329 118.857 120.200 -0.024 0.000 2.401 88 E HA 0.240 4.589 4.350 -0.002 0.000 0.283 88 E C -1.197 175.373 176.600 -0.050 0.000 1.053 88 E CA -0.630 55.748 56.400 -0.036 0.000 0.842 88 E CB 0.875 30.555 29.700 -0.034 0.000 1.222 88 E HN -0.064 nan 8.360 nan 0.000 0.429 89 T N 3.320 117.832 114.554 -0.069 0.000 2.902 89 T HA 0.097 4.446 4.350 -0.002 0.000 0.301 89 T C 1.631 176.259 174.700 -0.120 0.000 1.012 89 T CA 0.235 62.278 62.100 -0.096 0.000 1.151 89 T CB 0.146 68.938 68.868 -0.126 0.000 0.946 89 T HN 0.522 nan 8.240 nan 0.000 0.542 90 I N 4.204 124.712 120.570 -0.103 0.000 2.290 90 I HA -0.285 3.884 4.170 -0.002 0.000 0.253 90 I C 2.450 178.473 176.117 -0.155 0.000 1.112 90 I CA 1.714 62.962 61.300 -0.087 0.000 1.377 90 I CB -0.393 37.589 38.000 -0.031 0.000 1.060 90 I HN 0.858 nan 8.210 nan 0.000 0.428 91 A N 0.054 122.655 122.820 -0.364 0.000 1.898 91 A HA -0.235 4.085 4.320 -0.002 0.000 0.216 91 A C 1.907 179.306 177.584 -0.310 0.000 1.181 91 A CA 2.017 53.650 52.037 -0.673 0.000 0.620 91 A CB -0.491 17.750 19.000 -1.266 0.000 0.819 91 A HN 0.350 nan 8.150 nan 0.000 0.442 92 D N -0.687 119.580 120.400 -0.222 0.000 2.117 92 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 92 D C 2.338 178.582 176.300 -0.092 0.000 0.982 92 D CA 2.072 55.993 54.000 -0.132 0.000 0.828 92 D CB -0.617 40.120 40.800 -0.104 0.000 0.967 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 T N -0.934 113.573 114.554 -0.079 0.000 2.821 93 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 93 T C 2.034 176.703 174.700 -0.052 0.000 1.046 93 T CA 1.557 63.626 62.100 -0.052 0.000 1.139 93 T CB -0.228 68.618 68.868 -0.037 0.000 0.871 93 T HN 0.045 nan 8.240 nan 0.000 0.454 94 A N 1.593 124.386 122.820 -0.044 0.000 1.902 94 A HA 0.025 4.344 4.320 -0.002 0.000 0.217 94 A C 2.527 180.092 177.584 -0.032 0.000 1.181 94 A CA 1.712 53.740 52.037 -0.015 0.000 0.623 94 A CB -0.742 18.289 19.000 0.051 0.000 0.818 94 A HN 0.505 nan 8.150 nan 0.000 0.443 95 R N -1.019 119.454 120.500 -0.045 0.000 2.073 95 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 95 R C 2.135 178.358 176.300 -0.127 0.000 1.134 95 R CA 1.526 57.590 56.100 -0.060 0.000 0.952 95 R CB -0.781 29.485 30.300 -0.057 0.000 0.850 95 R HN 0.365 nan 8.270 nan 0.000 0.433 96 V N 0.056 119.878 119.914 -0.153 0.000 2.358 96 V HA -0.160 3.959 4.120 -0.002 0.000 0.246 96 V C 1.812 177.644 176.094 -0.437 0.000 1.047 96 V CA 1.516 63.648 62.300 -0.280 0.000 1.035 96 V CB -0.274 31.447 31.823 -0.171 0.000 0.658 96 V HN 0.239 nan 8.190 nan 0.000 0.452 97 L N 1.221 122.318 121.223 -0.210 0.000 2.042 97 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 97 L C 2.750 179.536 176.870 -0.140 0.000 1.076 97 L CA 2.561 57.330 54.840 -0.118 0.000 0.749 97 L CB -1.020 41.022 42.059 -0.029 0.000 0.893 97 L HN 0.652 nan 8.230 nan 0.000 0.432 98 S N -1.759 113.865 115.700 -0.127 0.000 2.595 98 S HA -0.057 4.412 4.470 -0.002 0.000 0.235 98 S C 1.775 176.304 174.600 -0.118 0.000 0.974 98 S CA 0.224 58.373 58.200 -0.085 0.000 0.942 98 S CB -0.290 62.880 63.200 -0.049 0.000 0.766 98 S HN 0.304 nan 8.310 nan 0.000 0.536 99 R N -0.430 119.910 120.500 -0.267 0.000 2.265 99 R HA 0.280 4.619 4.340 -0.002 0.000 0.194 99 R C 0.592 176.811 176.300 -0.135 0.000 0.931 99 R CA 0.490 56.434 56.100 -0.260 0.000 1.032 99 R CB -0.405 29.654 30.300 -0.402 0.000 0.980 99 R HN 0.545 nan 8.270 nan 0.000 0.497 100 Y N -0.552 119.757 120.300 0.015 0.000 2.506 100 Y HA 0.148 4.697 4.550 -0.002 0.000 0.287 100 Y C 1.335 177.251 175.900 0.027 0.000 1.147 100 Y CA -0.825 57.287 58.100 0.020 0.000 1.241 100 Y CB -0.474 37.998 38.460 0.019 0.000 1.279 100 Y HN -0.260 nan 8.280 nan 0.000 0.527 101 V N -1.709 118.311 119.914 0.177 0.000 3.211 101 V HA 0.416 4.535 4.120 -0.002 0.000 0.319 101 V C 0.461 176.600 176.094 0.074 0.000 1.096 101 V CA -0.640 61.730 62.300 0.118 0.000 1.029 101 V CB 1.745 33.626 31.823 0.097 0.000 1.137 101 V HN 0.157 nan 8.190 nan 0.000 0.453 102 D N 0.782 121.222 120.400 0.067 0.000 2.366 102 D HA 0.464 5.103 4.640 -0.002 0.000 0.205 102 D C 0.531 176.855 176.300 0.040 0.000 1.022 102 D CA 1.344 55.376 54.000 0.054 0.000 0.868 102 D CB 1.409 42.247 40.800 0.063 0.000 0.953 102 D HN 0.932 nan 8.370 nan 0.000 0.514 103 A N 0.501 123.338 122.820 0.029 0.000 2.608 103 A HA 0.618 4.937 4.320 -0.002 0.000 0.292 103 A C -1.592 175.979 177.584 -0.021 0.000 1.066 103 A CA -0.608 51.435 52.037 0.011 0.000 0.676 103 A CB 1.187 20.202 19.000 0.025 0.000 1.277 103 A HN 0.004 nan 8.150 nan 0.000 0.413 104 I N 1.865 122.404 120.570 -0.050 0.000 2.569 104 I HA 0.571 4.740 4.170 -0.002 0.000 0.296 104 I C -0.427 175.591 176.117 -0.165 0.000 1.028 104 I CA -0.609 60.633 61.300 -0.096 0.000 1.082 104 I CB 2.130 40.082 38.000 -0.081 0.000 1.264 104 I HN 0.685 nan 8.210 nan 0.000 0.429 105 M N 5.758 125.197 119.600 -0.268 0.000 2.197 105 M HA 0.700 5.180 4.480 -0.002 0.000 0.301 105 M C -1.725 174.316 176.300 -0.432 0.000 0.987 105 M CA -0.426 54.626 55.300 -0.415 0.000 0.921 105 M CB 1.577 33.729 32.600 -0.747 0.000 1.569 105 M HN 0.693 nan 8.290 nan 0.000 0.431 106 A N 5.345 127.951 122.820 -0.355 0.000 2.342 106 A HA 0.807 5.126 4.320 -0.002 0.000 0.323 106 A C -0.781 176.597 177.584 -0.343 0.000 1.125 106 A CA -0.752 51.075 52.037 -0.349 0.000 0.785 106 A CB 1.274 20.144 19.000 -0.216 0.000 1.221 106 A HN 0.819 nan 8.150 nan 0.000 0.463 107 R N 2.416 122.674 120.500 -0.404 0.000 2.310 107 R HA 0.534 4.873 4.340 -0.002 0.000 0.316 107 R C -1.779 174.414 176.300 -0.179 0.000 1.004 107 R CA -0.090 55.855 56.100 -0.258 0.000 0.900 107 R CB 0.851 31.031 30.300 -0.200 0.000 1.152 107 R HN 0.646 nan 8.270 nan 0.000 0.513 108 V N 4.560 124.392 119.914 -0.137 0.000 3.040 108 V HA 0.334 4.453 4.120 -0.002 0.000 0.312 108 V C 0.015 176.080 176.094 -0.049 0.000 1.115 108 V CA -0.616 61.630 62.300 -0.090 0.000 0.998 108 V CB 2.142 33.951 31.823 -0.024 0.000 1.042 108 V HN 0.728 nan 8.190 nan 0.000 0.433 109 Y N 1.166 121.487 120.300 0.035 0.000 2.084 109 Y HA 0.031 4.581 4.550 -0.001 0.000 0.279 109 Y C 1.373 177.319 175.900 0.077 0.000 1.119 109 Y CA 1.684 59.816 58.100 0.054 0.000 1.101 109 Y CB -0.077 38.412 38.460 0.048 0.000 0.989 109 Y HN 0.639 nan 8.280 nan 0.000 0.484 110 D N -0.331 120.233 120.400 0.273 0.000 2.344 110 D HA -0.012 4.627 4.640 -0.002 0.000 0.253 110 D C 0.813 177.215 176.300 0.171 0.000 1.255 110 D CA 0.269 54.382 54.000 0.188 0.000 0.894 110 D CB 0.237 41.113 40.800 0.128 0.000 1.067 110 D HN 0.246 nan 8.370 nan 0.000 0.492 111 H N 3.518 122.652 119.070 0.107 0.000 2.492 111 H HA -0.138 4.417 4.556 -0.001 0.000 0.296 111 H C 1.779 177.143 175.328 0.060 0.000 1.095 111 H CA 1.674 57.785 56.048 0.103 0.000 1.281 111 H CB 0.522 30.376 29.762 0.153 0.000 1.374 111 H HN 0.284 nan 8.280 nan 0.000 0.545 112 K N 0.141 120.613 120.400 0.120 0.000 2.283 112 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 112 K C 0.884 177.492 176.600 0.013 0.000 1.048 112 K CA 1.395 57.715 56.287 0.056 0.000 0.948 112 K CB 0.146 32.679 32.500 0.055 0.000 0.742 112 K HN 0.391 nan 8.250 nan 0.000 0.458 113 D N 0.568 120.975 120.400 0.012 0.000 2.103 113 D HA -0.143 4.496 4.640 -0.002 0.000 0.199 113 D C 1.820 178.097 176.300 -0.039 0.000 0.978 113 D CA 0.765 54.767 54.000 0.004 0.000 0.829 113 D CB -0.346 40.468 40.800 0.022 0.000 0.981 113 D HN 0.007 nan 8.370 nan 0.000 0.464 114 V N 1.179 121.031 119.914 -0.103 0.000 2.490 114 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 114 V C 1.879 177.886 176.094 -0.144 0.000 1.061 114 V CA 1.797 64.007 62.300 -0.150 0.000 1.064 114 V CB -0.192 31.492 31.823 -0.232 0.000 0.670 114 V HN 0.156 nan 8.190 nan 0.000 0.461 115 E N -0.708 119.398 120.200 -0.157 0.000 2.107 115 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 115 E C 1.871 178.450 176.600 -0.034 0.000 0.982 115 E CA 1.357 57.704 56.400 -0.089 0.000 0.809 115 E CB -0.111 29.564 29.700 -0.041 0.000 0.756 115 E HN 0.611 nan 8.360 nan 0.000 0.459 116 D N 0.620 121.026 120.400 0.010 0.000 2.149 116 D HA -0.104 4.535 4.640 -0.002 0.000 0.201 116 D C 1.915 178.305 176.300 0.149 0.000 0.972 116 D CA 0.445 54.506 54.000 0.101 0.000 0.835 116 D CB -0.085 40.803 40.800 0.147 0.000 0.966 116 D HN 0.032 nan 8.370 nan 0.000 0.476 117 L N 1.049 122.312 121.223 0.068 0.000 2.042 117 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 117 L C 2.210 179.102 176.870 0.036 0.000 1.076 117 L CA 1.571 56.444 54.840 0.055 0.000 0.749 117 L CB -0.787 41.265 42.059 -0.012 0.000 0.893 117 L HN -0.038 nan 8.230 nan 0.000 0.432 118 A N -1.186 121.626 122.820 -0.013 0.000 1.969 118 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 118 A C 2.403 179.945 177.584 -0.069 0.000 1.169 118 A CA 1.729 53.745 52.037 -0.034 0.000 0.635 118 A CB -0.514 18.462 19.000 -0.041 0.000 0.810 118 A HN 0.435 nan 8.150 nan 0.000 0.445 119 K N -1.791 118.527 120.400 -0.137 0.000 2.211 119 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 119 K C 0.840 177.173 176.600 -0.445 0.000 1.050 119 K CA 1.475 57.561 56.287 -0.336 0.000 0.945 119 K CB -0.203 31.985 32.500 -0.520 0.000 0.732 119 K HN 0.580 nan 8.250 nan 0.000 0.451 120 Y N -0.888 119.396 120.300 -0.027 0.000 2.467 120 Y HA 0.341 4.890 4.550 -0.002 0.000 0.250 120 Y C 1.703 177.582 175.900 -0.034 0.000 1.155 120 Y CA -0.009 58.074 58.100 -0.029 0.000 1.249 120 Y CB 0.247 38.689 38.460 -0.031 0.000 1.146 120 Y HN 0.082 nan 8.280 nan 0.000 0.524 121 A N -0.025 122.838 122.820 0.071 0.000 1.851 121 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 121 A C 1.929 179.519 177.584 0.009 0.000 1.195 121 A CA 2.532 54.586 52.037 0.029 0.000 0.622 121 A CB -1.014 17.989 19.000 0.006 0.000 0.831 121 A HN 0.410 nan 8.150 nan 0.000 0.444 122 T N -3.350 111.204 114.554 0.000 0.000 8.650 122 T HA -0.164 4.185 4.350 -0.002 0.000 0.321 122 T C 0.190 174.889 174.700 -0.002 0.000 2.013 122 T CA 1.136 63.234 62.100 -0.003 0.000 3.192 122 T CB -1.375 67.490 68.868 -0.004 0.000 2.061 122 T HN 0.743 nan 8.240 nan 0.000 1.035 123 V N 2.091 122.005 119.914 -0.001 0.000 2.823 123 V HA 0.541 4.660 4.120 -0.002 0.000 0.312 123 V C -2.331 173.765 176.094 0.003 0.000 1.072 123 V CA -2.100 60.202 62.300 0.004 0.000 0.937 123 V CB 2.185 34.009 31.823 0.002 0.000 1.013 123 V HN -0.048 nan 8.190 nan 0.000 0.430 124 P HA 0.091 nan 4.420 nan 0.000 0.265 124 P C -1.147 176.153 177.300 -0.000 0.000 1.187 124 P CA 0.285 63.395 63.100 0.016 0.000 0.766 124 P CB 0.373 32.094 31.700 0.035 0.000 0.820 125 V N 5.322 125.233 119.914 -0.005 0.000 2.487 125 V HA 0.407 4.526 4.120 -0.002 0.000 0.298 125 V C 0.254 176.331 176.094 -0.028 0.000 1.028 125 V CA -0.427 61.853 62.300 -0.033 0.000 0.860 125 V CB 1.540 33.338 31.823 -0.041 0.000 0.991 125 V HN 0.367 nan 8.190 nan 0.000 0.427 126 I N 3.832 124.363 120.570 -0.066 0.000 2.441 126 I HA 0.425 4.594 4.170 -0.002 0.000 0.295 126 I C -0.166 175.894 176.117 -0.095 0.000 0.994 126 I CA -0.550 60.721 61.300 -0.049 0.000 1.144 126 I CB 1.934 39.910 38.000 -0.040 0.000 1.314 126 I HN 0.575 nan 8.210 nan 0.000 0.445 127 N N 3.939 122.620 118.700 -0.032 0.000 2.485 127 N HA 0.273 5.012 4.740 -0.002 0.000 0.243 127 N C 0.712 176.244 175.510 0.035 0.000 0.987 127 N CA -0.325 52.707 53.050 -0.029 0.000 0.940 127 N CB 1.530 40.031 38.487 0.022 0.000 1.122 127 N HN 0.738 nan 8.380 nan 0.000 0.509 128 G N 2.450 111.228 108.800 -0.038 0.000 2.712 128 G HA2 0.188 4.147 3.960 -0.002 0.000 0.212 128 G HA3 0.188 4.147 3.960 -0.002 0.000 0.212 128 G C 0.172 175.087 174.900 0.025 0.000 1.142 128 G CA 0.136 45.290 45.100 0.090 0.000 0.789 128 G HN 0.531 nan 8.290 nan 0.000 0.535 129 L N 0.352 121.516 121.223 -0.099 0.000 4.768 129 L HA 0.245 4.584 4.340 -0.002 0.000 0.254 129 L C -0.916 175.893 176.870 -0.102 0.000 1.073 129 L CA -0.458 54.226 54.840 -0.259 0.000 1.079 129 L CB 1.071 42.874 42.059 -0.427 0.000 1.842 129 L HN 0.245 nan 8.230 nan 0.000 0.495 130 S N 0.308 116.010 115.700 0.002 0.000 2.811 130 S HA 0.572 5.041 4.470 -0.002 0.000 0.311 130 S C 0.112 174.792 174.600 0.132 0.000 1.152 130 S CA -0.070 58.200 58.200 0.117 0.000 0.864 130 S CB 1.746 65.146 63.200 0.334 0.000 1.226 130 S HN 0.698 nan 8.310 nan 0.000 0.541 131 D N -0.285 120.237 120.400 0.203 0.000 2.347 131 D HA 0.008 4.647 4.640 -0.002 0.000 0.213 131 D C 1.065 177.497 176.300 0.221 0.000 0.985 131 D CA 0.375 54.482 54.000 0.178 0.000 0.879 131 D CB -0.315 40.602 40.800 0.196 0.000 0.919 131 D HN 0.385 nan 8.370 nan 0.000 0.526 132 F N 1.462 121.471 119.950 0.099 0.000 2.374 132 F HA 0.235 4.761 4.527 -0.002 0.000 0.291 132 F C 0.448 176.336 175.800 0.147 0.000 1.084 132 F CA 0.479 58.521 58.000 0.069 0.000 1.413 132 F CB 0.313 39.160 39.000 -0.255 0.000 1.099 132 F HN 0.026 nan 8.300 nan 0.000 0.534 133 S N -1.577 114.143 115.700 0.034 0.000 2.615 133 S HA 0.314 4.783 4.470 -0.002 0.000 0.269 133 S C -1.395 173.265 174.600 0.100 0.000 1.161 133 S CA -0.704 57.467 58.200 -0.050 0.000 0.817 133 S CB 1.438 64.564 63.200 -0.123 0.000 1.131 133 S HN 0.348 nan 8.310 nan 0.000 0.467 134 H N 1.035 120.084 119.070 -0.034 0.000 2.538 134 H HA 0.353 4.908 4.556 -0.002 0.000 0.239 134 H C -2.495 172.820 175.328 -0.021 0.000 1.401 134 H CA -2.169 53.877 56.048 -0.003 0.000 1.499 134 H CB 1.142 30.898 29.762 -0.010 0.000 1.624 134 H HN 0.412 nan 8.280 nan 0.000 0.524 135 P HA -0.152 nan 4.420 nan 0.000 0.215 135 P C 1.332 178.591 177.300 -0.068 0.000 1.153 135 P CA 1.021 64.103 63.100 -0.029 0.000 0.853 135 P CB 0.194 31.862 31.700 -0.053 0.000 0.788 136 C N -1.284 118.015 119.300 -0.001 0.000 2.410 136 C HA -0.115 4.344 4.460 -0.002 0.000 0.281 136 C C 2.824 177.693 174.990 -0.203 0.000 1.318 136 C CA 0.969 59.953 59.018 -0.056 0.000 1.776 136 C CB -1.755 26.036 27.740 0.084 0.000 1.942 136 C HN 0.271 nan 8.230 nan 0.000 0.508 137 Q N 1.321 120.864 119.800 -0.428 0.000 2.096 137 Q HA 0.047 4.386 4.340 -0.002 0.000 0.197 137 Q C 2.226 178.112 176.000 -0.190 0.000 0.964 137 Q CA 1.875 57.423 55.803 -0.424 0.000 0.838 137 Q CB -0.415 27.900 28.738 -0.705 0.000 0.906 137 Q HN 0.552 nan 8.270 nan 0.000 0.444 138 A N 0.446 123.183 122.820 -0.138 0.000 1.908 138 A HA -0.158 4.162 4.320 -0.002 0.000 0.218 138 A C 2.086 179.703 177.584 0.054 0.000 1.181 138 A CA 1.493 53.526 52.037 -0.008 0.000 0.627 138 A CB -0.877 18.126 19.000 0.005 0.000 0.818 138 A HN 0.459 nan 8.150 nan 0.000 0.445 139 L N -0.821 120.381 121.223 -0.035 0.000 2.012 139 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 139 L C 3.140 180.005 176.870 -0.009 0.000 1.073 139 L CA 1.274 56.090 54.840 -0.040 0.000 0.748 139 L CB -0.639 41.373 42.059 -0.078 0.000 0.891 139 L HN 0.453 nan 8.230 nan 0.000 0.431 140 A N -0.104 122.690 122.820 -0.043 0.000 1.877 140 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 140 A C 1.941 179.508 177.584 -0.029 0.000 1.186 140 A CA 1.978 53.995 52.037 -0.034 0.000 0.620 140 A CB -0.591 18.362 19.000 -0.078 0.000 0.822 140 A HN 0.381 nan 8.150 nan 0.000 0.443 141 D N -0.944 119.420 120.400 -0.061 0.000 2.103 141 D HA -0.186 4.453 4.640 -0.002 0.000 0.190 141 D C 1.706 177.886 176.300 -0.199 0.000 0.997 141 D CA 1.689 55.614 54.000 -0.125 0.000 0.833 141 D CB -0.608 40.108 40.800 -0.140 0.000 0.961 141 D HN 0.603 nan 8.370 nan 0.000 0.447 142 Y N 0.385 120.669 120.300 -0.026 0.000 2.421 142 Y HA -0.044 4.505 4.550 -0.002 0.000 0.292 142 Y C 2.463 178.386 175.900 0.038 0.000 1.136 142 Y CA 0.516 58.595 58.100 -0.034 0.000 1.255 142 Y CB -0.294 38.075 38.460 -0.153 0.000 0.991 142 Y HN -0.040 nan 8.280 nan 0.000 0.552 143 M N -0.644 119.048 119.600 0.153 0.000 2.099 143 M HA -0.223 4.256 4.480 -0.002 0.000 0.262 143 M C 1.922 178.357 176.300 0.226 0.000 1.067 143 M CA 2.041 57.495 55.300 0.257 0.000 1.124 143 M CB -0.222 32.492 32.600 0.190 0.000 1.353 143 M HN 0.167 nan 8.290 nan 0.000 0.410 144 T N 1.340 115.950 114.554 0.093 0.000 2.684 144 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 144 T C 1.705 176.437 174.700 0.054 0.000 1.036 144 T CA 1.918 64.041 62.100 0.038 0.000 1.148 144 T CB -0.565 68.284 68.868 -0.033 0.000 0.863 144 T HN 0.415 nan 8.240 nan 0.000 0.436 145 I N -0.395 120.207 120.570 0.053 0.000 2.208 145 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 145 I C 2.411 178.657 176.117 0.215 0.000 1.097 145 I CA 1.432 62.785 61.300 0.087 0.000 1.363 145 I CB -0.350 37.683 38.000 0.055 0.000 1.051 145 I HN 0.358 nan 8.210 nan 0.000 0.413 146 W N 2.294 123.642 121.300 0.079 0.000 2.338 146 W HA -0.191 4.467 4.660 -0.002 0.000 0.304 146 W C 2.363 178.939 176.519 0.095 0.000 1.212 146 W CA 1.599 59.024 57.345 0.133 0.000 1.264 146 W CB -0.461 29.107 29.460 0.181 0.000 1.142 146 W HN 0.125 nan 8.180 nan 0.000 0.512 147 E N -0.038 120.140 120.200 -0.037 0.000 2.007 147 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 147 E C 2.257 178.785 176.600 -0.121 0.000 0.999 147 E CA 1.736 58.000 56.400 -0.227 0.000 0.811 147 E CB -0.282 29.337 29.700 -0.134 0.000 0.762 147 E HN 0.096 nan 8.360 nan 0.000 0.450 148 K N 0.961 121.338 120.400 -0.038 0.000 1.985 148 K HA -0.132 4.187 4.320 -0.002 0.000 0.210 148 K C 2.095 178.699 176.600 0.006 0.000 1.047 148 K CA 1.136 57.410 56.287 -0.021 0.000 0.932 148 K CB -0.330 32.160 32.500 -0.015 0.000 0.716 148 K HN -0.115 nan 8.250 nan 0.000 0.439 149 K N -0.580 119.850 120.400 0.050 0.000 2.366 149 K HA -0.004 4.315 4.320 -0.002 0.000 0.198 149 K C 1.122 177.781 176.600 0.099 0.000 1.044 149 K CA 0.903 57.239 56.287 0.081 0.000 0.973 149 K CB -0.120 32.450 32.500 0.117 0.000 0.767 149 K HN 0.503 nan 8.250 nan 0.000 0.475 150 G N -0.828 108.029 108.800 0.095 0.000 2.225 150 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.254 150 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.254 150 G C 0.391 175.464 174.900 0.287 0.000 0.988 150 G CA 0.769 45.934 45.100 0.109 0.000 0.625 150 G HN 0.536 nan 8.290 nan 0.000 0.527 151 T N -1.935 112.836 114.554 0.361 0.000 2.733 151 T HA 0.595 4.944 4.350 -0.002 0.000 0.312 151 T C 0.516 175.432 174.700 0.360 0.000 1.590 151 T CA 0.092 62.436 62.100 0.407 0.000 1.005 151 T CB 1.026 70.037 68.868 0.240 0.000 1.528 151 T HN 0.368 nan 8.240 nan 0.000 0.496 152 I N 0.877 121.645 120.570 0.329 0.000 4.032 152 I HA 0.200 4.369 4.170 -0.002 0.000 0.313 152 I C 2.329 178.566 176.117 0.201 0.000 1.272 152 I CA -0.443 61.021 61.300 0.272 0.000 1.307 152 I CB -0.048 38.087 38.000 0.225 0.000 1.155 152 I HN 0.501 nan 8.210 nan 0.000 0.431 153 K N 1.904 122.411 120.400 0.179 0.000 1.980 153 K HA -0.188 4.131 4.320 -0.002 0.000 0.231 153 K C 1.429 178.097 176.600 0.113 0.000 1.018 153 K CA 2.058 58.422 56.287 0.128 0.000 1.063 153 K CB -1.029 31.535 32.500 0.107 0.000 0.731 153 K HN 0.317 nan 8.250 nan 0.000 0.456 154 G N 1.572 110.434 108.800 0.103 0.000 3.375 154 G HA2 0.191 4.150 3.960 -0.002 0.000 0.247 154 G HA3 0.191 4.150 3.960 -0.002 0.000 0.247 154 G C -0.063 174.899 174.900 0.104 0.000 1.343 154 G CA 0.076 45.231 45.100 0.092 0.000 1.368 154 G HN 0.240 nan 8.290 nan 0.000 0.549 155 V N -1.233 118.757 119.914 0.126 0.000 2.427 155 V HA 0.563 4.682 4.120 -0.002 0.000 0.286 155 V C -0.101 176.074 176.094 0.135 0.000 1.034 155 V CA -1.373 61.006 62.300 0.132 0.000 0.893 155 V CB 1.591 33.504 31.823 0.150 0.000 0.982 155 V HN 0.135 nan 8.190 nan 0.000 0.452 156 K N 5.532 126.005 120.400 0.122 0.000 2.273 156 K HA 0.490 4.809 4.320 -0.002 0.000 0.287 156 K C -0.683 175.999 176.600 0.137 0.000 1.089 156 K CA -0.374 55.985 56.287 0.120 0.000 0.909 156 K CB 1.169 33.729 32.500 0.100 0.000 1.123 156 K HN 0.912 nan 8.250 nan 0.000 0.473 157 V N 4.470 124.475 119.914 0.151 0.000 2.398 157 V HA 0.573 4.692 4.120 -0.002 0.000 0.286 157 V C -0.851 175.342 176.094 0.165 0.000 1.026 157 V CA -0.620 61.775 62.300 0.157 0.000 0.868 157 V CB 1.489 33.398 31.823 0.144 0.000 0.982 157 V HN 0.464 nan 8.190 nan 0.000 0.443 158 V N 6.402 126.423 119.914 0.178 0.000 2.540 158 V HA 0.645 4.764 4.120 -0.002 0.000 0.302 158 V C -1.245 174.987 176.094 0.229 0.000 1.035 158 V CA -0.679 61.728 62.300 0.179 0.000 0.873 158 V CB 1.489 33.393 31.823 0.135 0.000 0.992 158 V HN 1.092 nan 8.190 nan 0.000 0.428 159 Y N 6.514 126.868 120.300 0.089 0.000 2.328 159 Y HA 0.710 5.259 4.550 -0.002 0.000 0.337 159 Y C -0.212 175.743 175.900 0.090 0.000 1.008 159 Y CA -0.446 57.701 58.100 0.079 0.000 1.129 159 Y CB 1.825 40.264 38.460 -0.035 0.000 1.185 159 Y HN 0.859 nan 8.280 nan 0.000 0.476 160 V N 4.131 123.770 119.914 -0.458 0.000 2.444 160 V HA 1.055 5.174 4.120 -0.002 0.000 0.294 160 V C -0.143 175.680 176.094 -0.451 0.000 1.022 160 V CA 0.099 62.240 62.300 -0.265 0.000 0.850 160 V CB 0.714 32.572 31.823 0.059 0.000 0.992 160 V HN 1.370 nan 8.190 nan 0.000 0.426 161 G N 3.043 111.618 108.800 -0.376 0.000 2.353 161 G HA2 0.166 4.125 3.960 -0.002 0.000 0.424 161 G HA3 0.166 4.125 3.960 -0.002 0.000 0.424 161 G C -0.876 174.065 174.900 0.068 0.000 1.320 161 G CA -0.338 44.667 45.100 -0.157 0.000 0.995 161 G HN 1.346 nan 8.290 nan 0.000 0.580 162 D N -0.232 120.329 120.400 0.268 0.000 2.730 162 D HA 0.384 5.023 4.640 -0.002 0.000 0.225 162 D C 1.127 177.622 176.300 0.325 0.000 1.107 162 D CA 1.684 55.895 54.000 0.352 0.000 0.837 162 D CB 0.484 41.394 40.800 0.183 0.000 1.171 162 D HN 1.127 nan 8.370 nan 0.000 0.498 163 G N 3.872 112.825 108.800 0.255 0.000 2.519 163 G HA2 0.328 4.287 3.960 -0.002 0.000 0.306 163 G HA3 0.328 4.287 3.960 -0.002 0.000 0.306 163 G C 0.003 174.876 174.900 -0.044 0.000 0.965 163 G CA -0.652 44.517 45.100 0.115 0.000 1.291 163 G HN 0.651 nan 8.290 nan 0.000 0.450 164 N N 0.996 119.575 118.700 -0.202 0.000 3.061 164 N HA 0.208 4.947 4.740 -0.002 0.000 0.346 164 N C 1.321 176.417 175.510 -0.691 0.000 1.392 164 N CA -0.668 52.185 53.050 -0.329 0.000 0.762 164 N CB 0.191 38.609 38.487 -0.114 0.000 1.367 164 N HN 0.233 nan 8.380 nan 0.000 0.607 165 N N -0.334 118.092 118.700 -0.456 0.000 2.069 165 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 165 N C 1.570 176.918 175.510 -0.270 0.000 1.031 165 N CA 2.297 55.124 53.050 -0.371 0.000 0.852 165 N CB -1.193 37.219 38.487 -0.124 0.000 1.018 165 N HN 0.441 nan 8.380 nan 0.000 0.423 166 V N -1.294 118.507 119.914 -0.188 0.000 2.626 166 V HA 0.109 4.228 4.120 -0.002 0.000 0.252 166 V C 2.242 178.089 176.094 -0.412 0.000 1.067 166 V CA 1.646 63.835 62.300 -0.184 0.000 1.081 166 V CB -1.063 30.723 31.823 -0.061 0.000 0.686 166 V HN 0.436 nan 8.190 nan 0.000 0.468 167 A N -0.167 122.302 122.820 -0.586 0.000 1.877 167 A HA -0.209 4.110 4.320 -0.002 0.000 0.216 167 A C 1.994 179.350 177.584 -0.381 0.000 1.186 167 A CA 2.034 53.590 52.037 -0.803 0.000 0.620 167 A CB -1.211 17.319 19.000 -0.784 0.000 0.822 167 A HN 0.807 nan 8.150 nan 0.000 0.443 168 H N -1.238 117.626 119.070 -0.345 0.000 2.289 168 H HA -0.108 4.447 4.556 -0.002 0.000 0.296 168 H C 2.534 177.695 175.328 -0.278 0.000 1.091 168 H CA 1.227 57.080 56.048 -0.325 0.000 1.274 168 H CB 0.036 29.520 29.762 -0.462 0.000 1.364 168 H HN 0.491 nan 8.280 nan 0.000 0.490 169 S N 0.102 115.727 115.700 -0.125 0.000 2.423 169 S HA -0.058 4.411 4.470 -0.002 0.000 0.231 169 S C 2.090 176.629 174.600 -0.101 0.000 1.014 169 S CA 0.296 58.424 58.200 -0.120 0.000 0.965 169 S CB -0.062 63.080 63.200 -0.096 0.000 0.785 169 S HN 0.262 nan 8.310 nan 0.000 0.495 170 L N 0.417 121.547 121.223 -0.155 0.000 2.109 170 L HA -0.084 4.256 4.340 -0.002 0.000 0.207 170 L C 2.250 179.122 176.870 0.004 0.000 1.086 170 L CA 1.131 55.931 54.840 -0.067 0.000 0.760 170 L CB -0.299 41.565 42.059 -0.326 0.000 0.910 170 L HN 0.426 nan 8.230 nan 0.000 0.437 171 M N -0.645 118.900 119.600 -0.093 0.000 2.077 171 M HA -0.240 4.239 4.480 -0.002 0.000 0.261 171 M C 2.221 178.441 176.300 -0.134 0.000 1.070 171 M CA 1.862 57.094 55.300 -0.112 0.000 1.125 171 M CB -0.387 32.068 32.600 -0.243 0.000 1.339 171 M HN 0.132 nan 8.290 nan 0.000 0.409 172 I N 0.254 120.746 120.570 -0.130 0.000 2.163 172 I HA -0.294 3.875 4.170 -0.002 0.000 0.243 172 I C 2.708 178.708 176.117 -0.195 0.000 1.085 172 I CA 1.447 62.667 61.300 -0.133 0.000 1.347 172 I CB -0.631 37.302 38.000 -0.112 0.000 1.044 172 I HN 0.297 nan 8.210 nan 0.000 0.408 173 A N 0.792 123.470 122.820 -0.237 0.000 1.855 173 A HA -0.005 4.314 4.320 -0.002 0.000 0.213 173 A C 2.457 179.660 177.584 -0.635 0.000 1.195 173 A CA 1.473 53.262 52.037 -0.412 0.000 0.610 173 A CB -1.418 17.329 19.000 -0.421 0.000 0.837 173 A HN 0.420 nan 8.150 nan 0.000 0.444 174 G N -1.336 107.046 108.800 -0.698 0.000 2.440 174 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 174 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 174 G C 1.651 176.405 174.900 -0.243 0.000 1.154 174 G CA 1.787 46.526 45.100 -0.602 0.000 0.767 174 G HN 0.461 nan 8.290 nan 0.000 0.552 175 T N -0.334 114.133 114.554 -0.145 0.000 2.951 175 T HA 0.009 4.358 4.350 -0.002 0.000 0.268 175 T C 2.338 176.978 174.700 -0.100 0.000 1.073 175 T CA 1.256 63.317 62.100 -0.065 0.000 1.134 175 T CB -0.194 68.650 68.868 -0.040 0.000 0.884 175 T HN 0.190 nan 8.240 nan 0.000 0.479 176 K N 0.547 120.844 120.400 -0.172 0.000 2.167 176 K HA 0.168 4.487 4.320 -0.002 0.000 0.203 176 K C 1.931 178.441 176.600 -0.150 0.000 1.052 176 K CA 0.646 56.840 56.287 -0.155 0.000 0.956 176 K CB -0.086 32.300 32.500 -0.190 0.000 0.735 176 K HN 0.389 nan 8.250 nan 0.000 0.451 177 L N -0.251 120.830 121.223 -0.235 0.000 2.558 177 L HA 0.055 4.394 4.340 -0.002 0.000 0.225 177 L C 1.110 177.956 176.870 -0.040 0.000 1.128 177 L CA 0.516 55.243 54.840 -0.189 0.000 0.868 177 L CB -0.011 41.800 42.059 -0.412 0.000 1.006 177 L HN 0.401 nan 8.230 nan 0.000 0.454 178 G N -0.195 108.584 108.800 -0.035 0.000 2.176 178 G HA2 -0.225 3.735 3.960 -0.002 0.000 0.232 178 G HA3 -0.225 3.735 3.960 -0.002 0.000 0.232 178 G C 0.373 175.302 174.900 0.048 0.000 0.986 178 G CA -0.054 45.059 45.100 0.023 0.000 0.643 178 G HN 0.456 nan 8.290 nan 0.000 0.522 179 A N -0.004 122.842 122.820 0.043 0.000 2.332 179 A HA 0.561 4.880 4.320 -0.002 0.000 0.258 179 A C 0.009 177.657 177.584 0.107 0.000 1.087 179 A CA 0.066 52.165 52.037 0.104 0.000 0.802 179 A CB 0.381 19.487 19.000 0.176 0.000 1.042 179 A HN 0.181 nan 8.150 nan 0.000 0.489 180 D N 1.584 122.055 120.400 0.118 0.000 2.441 180 D HA 0.341 4.980 4.640 -0.002 0.000 0.221 180 D C -0.060 176.319 176.300 0.131 0.000 1.156 180 D CA 0.148 54.214 54.000 0.109 0.000 0.896 180 D CB 0.985 41.837 40.800 0.087 0.000 1.028 180 D HN 0.391 nan 8.370 nan 0.000 0.509 181 V N 1.034 121.049 119.914 0.168 0.000 2.532 181 V HA 0.728 4.847 4.120 -0.002 0.000 0.295 181 V C -0.150 176.043 176.094 0.166 0.000 1.041 181 V CA -0.632 61.791 62.300 0.205 0.000 0.926 181 V CB 1.759 33.739 31.823 0.261 0.000 0.992 181 V HN 0.198 nan 8.190 nan 0.000 0.457 182 V N 4.193 124.178 119.914 0.119 0.000 2.789 182 V HA 0.882 5.001 4.120 -0.002 0.000 0.311 182 V C -0.894 175.256 176.094 0.094 0.000 1.073 182 V CA -0.325 61.971 62.300 -0.007 0.000 0.921 182 V CB 1.628 33.432 31.823 -0.032 0.000 1.009 182 V HN 1.596 nan 8.190 nan 0.000 0.426 183 V N 5.031 124.979 119.914 0.057 0.000 2.487 183 V HA 0.965 5.084 4.120 -0.002 0.000 0.298 183 V C 0.116 176.241 176.094 0.052 0.000 1.028 183 V CA 0.332 62.739 62.300 0.178 0.000 0.860 183 V CB 1.451 33.455 31.823 0.300 0.000 0.991 183 V HN 1.885 nan 8.190 nan 0.000 0.427 184 A N 4.822 127.684 122.820 0.069 0.000 2.319 184 A HA 0.943 5.262 4.320 -0.002 0.000 0.310 184 A C -0.080 177.448 177.584 -0.093 0.000 1.152 184 A CA 0.030 52.081 52.037 0.024 0.000 0.783 184 A CB 1.445 20.537 19.000 0.155 0.000 1.184 184 A HN 1.408 nan 8.150 nan 0.000 0.474 185 T N 0.342 114.791 114.554 -0.175 0.000 2.883 185 T HA 0.780 5.129 4.350 -0.002 0.000 0.301 185 T C -3.298 171.320 174.700 -0.137 0.000 1.158 185 T CA -1.968 59.900 62.100 -0.387 0.000 1.007 185 T CB 1.897 70.728 68.868 -0.061 0.000 1.186 185 T HN 0.369 nan 8.240 nan 0.000 0.499 186 P HA 0.101 nan 4.420 nan 0.000 0.266 186 P C 0.995 178.468 177.300 0.289 0.000 1.195 186 P CA 0.059 63.270 63.100 0.186 0.000 0.768 186 P CB 0.698 32.255 31.700 -0.238 0.000 0.838 187 E N 2.811 123.163 120.200 0.254 0.000 2.172 187 E HA -0.222 4.127 4.350 -0.002 0.000 0.213 187 E C 1.859 178.477 176.600 0.030 0.000 1.051 187 E CA 2.478 58.921 56.400 0.071 0.000 0.860 187 E CB -0.910 28.731 29.700 -0.098 0.000 0.755 187 E HN 0.757 nan 8.360 nan 0.000 0.462 188 G N -1.435 107.325 108.800 -0.066 0.000 3.141 188 G HA2 0.001 3.960 3.960 -0.002 0.000 0.218 188 G HA3 0.001 3.960 3.960 -0.002 0.000 0.218 188 G C 0.014 174.572 174.900 -0.571 0.000 1.170 188 G CA -0.209 44.685 45.100 -0.343 0.000 0.769 188 G HN 0.132 nan 8.290 nan 0.000 0.546 189 Y N 1.713 122.030 120.300 0.028 0.000 2.553 189 Y HA 0.303 4.852 4.550 -0.002 0.000 0.369 189 Y C 0.303 176.255 175.900 0.086 0.000 0.964 189 Y CA -1.370 56.771 58.100 0.068 0.000 1.156 189 Y CB 0.257 38.767 38.460 0.083 0.000 1.218 189 Y HN 0.186 nan 8.280 nan 0.000 0.630 190 E N 0.875 121.170 120.200 0.159 0.000 2.235 190 E HA 0.485 4.834 4.350 -0.002 0.000 0.265 190 E C -2.898 173.790 176.600 0.148 0.000 0.940 190 E CA -2.417 54.072 56.400 0.148 0.000 0.819 190 E CB 1.693 31.477 29.700 0.140 0.000 1.206 190 E HN 0.043 nan 8.360 nan 0.000 0.409 191 P HA -0.086 nan 4.420 nan 0.000 0.267 191 P C 0.020 177.404 177.300 0.139 0.000 1.201 191 P CA 0.014 63.240 63.100 0.210 0.000 0.775 191 P CB 0.468 32.277 31.700 0.182 0.000 0.854 192 D N 1.523 122.026 120.400 0.171 0.000 2.571 192 D HA -0.114 4.525 4.640 -0.002 0.000 0.231 192 D C 1.284 177.496 176.300 -0.146 0.000 1.133 192 D CA 0.306 54.293 54.000 -0.022 0.000 0.862 192 D CB 0.557 41.291 40.800 -0.109 0.000 1.179 192 D HN 0.309 nan 8.370 nan 0.000 0.474 193 E N 3.446 123.572 120.200 -0.124 0.000 2.153 193 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 193 E C 1.653 178.096 176.600 -0.262 0.000 0.988 193 E CA 0.842 57.159 56.400 -0.138 0.000 0.811 193 E CB 0.043 29.687 29.700 -0.093 0.000 0.746 193 E HN 0.582 nan 8.360 nan 0.000 0.466 194 K N 0.614 120.783 120.400 -0.384 0.000 2.032 194 K HA -0.138 4.181 4.320 -0.002 0.000 0.209 194 K C 2.175 178.162 176.600 -1.022 0.000 1.048 194 K CA 1.698 57.584 56.287 -0.667 0.000 0.927 194 K CB -0.182 31.880 32.500 -0.731 0.000 0.712 194 K HN 0.115 nan 8.250 nan 0.000 0.441 195 V N -0.218 119.192 119.914 -0.840 0.000 2.667 195 V HA -0.101 4.018 4.120 -0.002 0.000 0.252 195 V C 1.902 177.796 176.094 -0.334 0.000 1.065 195 V CA 1.222 63.169 62.300 -0.588 0.000 1.083 195 V CB -0.353 31.169 31.823 -0.501 0.000 0.692 195 V HN 0.305 nan 8.190 nan 0.000 0.468 196 I N 0.381 120.751 120.570 -0.334 0.000 2.252 196 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 196 I C 2.639 178.656 176.117 -0.167 0.000 1.102 196 I CA 2.150 63.282 61.300 -0.280 0.000 1.385 196 I CB -0.422 37.542 38.000 -0.060 0.000 1.064 196 I HN 0.359 nan 8.210 nan 0.000 0.414 197 K N 0.631 120.944 120.400 -0.146 0.000 2.026 197 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 197 K C 2.148 178.790 176.600 0.069 0.000 1.048 197 K CA 1.569 57.829 56.287 -0.046 0.000 0.929 197 K CB -0.179 32.266 32.500 -0.093 0.000 0.713 197 K HN 0.146 nan 8.250 nan 0.000 0.439 198 W N 0.732 121.966 121.300 -0.110 0.000 2.315 198 W HA -0.176 4.484 4.660 -0.001 0.000 0.323 198 W C 2.489 178.921 176.519 -0.145 0.000 1.233 198 W CA 1.364 58.641 57.345 -0.113 0.000 1.267 198 W CB -1.350 28.033 29.460 -0.128 0.000 1.160 198 W HN 0.310 nan 8.180 nan 0.000 0.474 199 A N 0.058 122.889 122.820 0.018 0.000 1.958 199 A HA -0.271 4.048 4.320 -0.002 0.000 0.221 199 A C 1.912 179.477 177.584 -0.032 0.000 1.178 199 A CA 2.270 54.207 52.037 -0.167 0.000 0.642 199 A CB -0.793 17.799 19.000 -0.680 0.000 0.816 199 A HN 0.488 nan 8.150 nan 0.000 0.453 200 E N -0.750 119.469 120.200 0.032 0.000 2.076 200 E HA -0.166 4.183 4.350 -0.002 0.000 0.190 200 E C 2.329 178.976 176.600 0.079 0.000 0.979 200 E CA 1.115 57.580 56.400 0.109 0.000 0.807 200 E CB -0.187 29.596 29.700 0.139 0.000 0.761 200 E HN 0.780 nan 8.360 nan 0.000 0.454 201 Q N 0.690 120.533 119.800 0.072 0.000 2.079 201 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 201 Q C 1.950 177.968 176.000 0.029 0.000 0.974 201 Q CA 1.046 56.882 55.803 0.054 0.000 0.840 201 Q CB -0.122 28.654 28.738 0.064 0.000 0.898 201 Q HN 0.162 nan 8.270 nan 0.000 0.430 202 N N 1.046 119.756 118.700 0.015 0.000 2.104 202 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 202 N C 1.690 177.200 175.510 0.000 0.000 1.024 202 N CA 1.540 54.580 53.050 -0.017 0.000 0.853 202 N CB -0.505 37.954 38.487 -0.048 0.000 1.008 202 N HN 0.293 nan 8.380 nan 0.000 0.424 203 A N 0.852 123.688 122.820 0.027 0.000 1.940 203 A HA -0.016 4.303 4.320 -0.002 0.000 0.219 203 A C 2.361 179.970 177.584 0.041 0.000 1.176 203 A CA 1.988 54.053 52.037 0.048 0.000 0.631 203 A CB -0.932 18.126 19.000 0.096 0.000 0.814 203 A HN 0.326 nan 8.150 nan 0.000 0.446 204 A N -0.109 122.734 122.820 0.040 0.000 1.892 204 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 204 A C 1.929 179.526 177.584 0.022 0.000 1.188 204 A CA 1.842 53.898 52.037 0.032 0.000 0.631 204 A CB -0.579 18.439 19.000 0.030 0.000 0.822 204 A HN 0.658 nan 8.150 nan 0.000 0.447 205 E N -0.066 120.142 120.200 0.013 0.000 2.208 205 E HA -0.075 4.274 4.350 -0.002 0.000 0.193 205 E C 1.429 178.034 176.600 0.008 0.000 0.988 205 E CA 1.116 57.520 56.400 0.006 0.000 0.828 205 E CB -0.080 29.618 29.700 -0.004 0.000 0.763 205 E HN 0.729 nan 8.360 nan 0.000 0.478 206 S N -0.570 115.136 115.700 0.011 0.000 2.561 206 S HA 0.300 4.770 4.470 -0.002 0.000 0.245 206 S C 1.141 175.757 174.600 0.026 0.000 1.001 206 S CA -0.059 58.151 58.200 0.015 0.000 1.002 206 S CB 0.548 63.751 63.200 0.005 0.000 0.805 206 S HN 0.262 nan 8.310 nan 0.000 0.458 207 G N 0.631 109.448 108.800 0.028 0.000 2.450 207 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.302 207 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.302 207 G C 0.563 175.489 174.900 0.043 0.000 0.957 207 G CA 0.309 45.429 45.100 0.034 0.000 1.005 207 G HN 0.963 nan 8.290 nan 0.000 0.514 208 G N -0.899 107.930 108.800 0.048 0.000 3.392 208 G HA2 0.944 4.903 3.960 -0.002 0.000 0.188 208 G HA3 0.944 4.903 3.960 -0.002 0.000 0.188 208 G C 0.254 175.198 174.900 0.074 0.000 1.485 208 G CA 0.724 45.861 45.100 0.062 0.000 0.943 208 G HN 2.092 nan 8.290 nan 0.000 0.627 209 S N -2.590 113.171 115.700 0.101 0.000 2.727 209 S HA 0.454 4.923 4.470 -0.002 0.000 0.275 209 S C -1.701 173.020 174.600 0.202 0.000 0.995 209 S CA -0.664 57.608 58.200 0.120 0.000 0.893 209 S CB 0.841 64.086 63.200 0.074 0.000 1.135 209 S HN 1.700 nan 8.310 nan 0.000 0.460 210 F N 0.900 120.868 119.950 0.031 0.000 2.645 210 F HA 0.854 5.380 4.527 -0.001 0.000 0.310 210 F C -1.329 174.489 175.800 0.031 0.000 1.102 210 F CA -0.494 57.525 58.000 0.032 0.000 0.952 210 F CB 2.002 41.018 39.000 0.027 0.000 1.326 210 F HN 1.065 nan 8.300 nan 0.000 0.456 211 E N 5.088 124.476 120.200 -1.354 0.000 2.522 211 E HA 0.290 4.639 4.350 -0.002 0.000 0.315 211 E C -2.192 173.863 176.600 -0.908 0.000 0.917 211 E CA -0.496 55.388 56.400 -0.860 0.000 0.796 211 E CB 1.558 31.050 29.700 -0.347 0.000 1.323 211 E HN 0.821 nan 8.360 nan 0.000 0.397 212 L N 5.453 126.270 121.223 -0.676 0.000 2.375 212 L HA 0.618 4.957 4.340 -0.002 0.000 0.271 212 L C -0.672 176.048 176.870 -0.250 0.000 1.107 212 L CA -0.337 54.291 54.840 -0.353 0.000 0.806 212 L CB 0.710 42.687 42.059 -0.137 0.000 1.146 212 L HN 0.590 nan 8.230 nan 0.000 0.447 213 L N 2.143 123.200 121.223 -0.276 0.000 2.502 213 L HA 0.336 4.675 4.340 -0.002 0.000 0.253 213 L C -1.020 175.628 176.870 -0.369 0.000 1.070 213 L CA -0.761 53.968 54.840 -0.186 0.000 0.871 213 L CB 2.167 44.191 42.059 -0.058 0.000 1.487 213 L HN 0.611 nan 8.230 nan 0.000 0.408 214 H N -1.552 117.583 119.070 0.109 0.000 3.007 214 H HA 0.210 4.765 4.556 -0.001 0.000 0.251 214 H C -1.337 174.098 175.328 0.178 0.000 1.188 214 H CA -0.337 55.826 56.048 0.192 0.000 1.017 214 H CB 0.760 30.598 29.762 0.126 0.000 1.805 214 H HN 0.320 nan 8.280 nan 0.000 0.659 215 D N 1.215 121.724 120.400 0.181 0.000 2.421 215 D HA 0.144 4.783 4.640 -0.002 0.000 0.254 215 D C -1.721 174.597 176.300 0.029 0.000 1.238 215 D CA -2.375 51.646 54.000 0.035 0.000 0.919 215 D CB 2.022 42.823 40.800 0.001 0.000 1.152 215 D HN -0.082 nan 8.370 nan 0.000 0.552 216 P HA -0.226 nan 4.420 nan 0.000 0.214 216 P C 1.603 178.861 177.300 -0.071 0.000 1.163 216 P CA 1.567 64.695 63.100 0.046 0.000 0.889 216 P CB -0.080 31.626 31.700 0.009 0.000 0.790 217 V N -1.359 118.438 119.914 -0.195 0.000 2.568 217 V HA -0.211 3.908 4.120 -0.002 0.000 0.253 217 V C 2.642 178.609 176.094 -0.212 0.000 1.072 217 V CA 2.467 64.547 62.300 -0.367 0.000 1.084 217 V CB -1.704 29.800 31.823 -0.531 0.000 0.676 217 V HN 0.045 nan 8.190 nan 0.000 0.469 218 K N 2.018 122.359 120.400 -0.099 0.000 2.044 218 K HA 0.191 4.510 4.320 -0.002 0.000 0.204 218 K C 2.155 178.749 176.600 -0.010 0.000 1.049 218 K CA 1.843 58.109 56.287 -0.035 0.000 0.945 218 K CB -1.044 31.446 32.500 -0.016 0.000 0.724 218 K HN 0.440 nan 8.250 nan 0.000 0.440 219 A N 0.817 123.637 122.820 0.000 0.000 1.873 219 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 219 A C 2.105 179.710 177.584 0.035 0.000 1.193 219 A CA 2.331 54.382 52.037 0.023 0.000 0.629 219 A CB -1.279 17.752 19.000 0.051 0.000 0.826 219 A HN 0.443 nan 8.150 nan 0.000 0.447 220 V N -1.729 118.200 119.914 0.026 0.000 3.590 220 V HA 0.107 4.226 4.120 -0.002 0.000 0.272 220 V C 0.726 176.854 176.094 0.057 0.000 1.233 220 V CA 0.896 63.221 62.300 0.043 0.000 1.182 220 V CB -1.488 30.348 31.823 0.022 0.000 0.901 220 V HN 0.419 nan 8.190 nan 0.000 0.485 221 K N 1.374 121.807 120.400 0.055 0.000 2.383 221 K HA 0.052 4.371 4.320 -0.002 0.000 0.286 221 K C 0.251 176.890 176.600 0.064 0.000 1.051 221 K CA 0.440 56.771 56.287 0.073 0.000 0.974 221 K CB -0.028 32.510 32.500 0.062 0.000 0.968 221 K HN 0.491 nan 8.250 nan 0.000 0.475 222 D N 1.105 121.542 120.400 0.062 0.000 2.837 222 D HA -0.196 4.443 4.640 -0.002 0.000 0.230 222 D C -0.632 175.716 176.300 0.079 0.000 1.152 222 D CA 1.213 55.249 54.000 0.061 0.000 0.736 222 D CB -1.029 39.804 40.800 0.054 0.000 1.084 222 D HN 0.651 nan 8.370 nan 0.000 0.429 223 A N 0.117 122.990 122.820 0.090 0.000 2.371 223 A HA 0.260 4.579 4.320 -0.002 0.000 0.257 223 A C 1.236 178.921 177.584 0.167 0.000 1.089 223 A CA -0.080 52.031 52.037 0.123 0.000 0.794 223 A CB 0.677 19.756 19.000 0.131 0.000 1.029 223 A HN -0.013 nan 8.150 nan 0.000 0.488 224 D N -0.216 120.283 120.400 0.165 0.000 2.201 224 D HA 0.066 4.705 4.640 -0.002 0.000 0.209 224 D C 0.550 176.966 176.300 0.194 0.000 0.961 224 D CA 1.753 55.854 54.000 0.169 0.000 0.861 224 D CB 0.443 41.322 40.800 0.131 0.000 0.997 224 D HN 0.453 nan 8.370 nan 0.000 0.486 225 V N 0.104 120.134 119.914 0.194 0.000 2.760 225 V HA 0.501 4.620 4.120 -0.002 0.000 0.309 225 V C -1.383 174.863 176.094 0.255 0.000 1.077 225 V CA -0.815 61.595 62.300 0.184 0.000 0.910 225 V CB 2.400 34.276 31.823 0.087 0.000 1.008 225 V HN -0.121 nan 8.190 nan 0.000 0.424 226 I N 6.575 127.349 120.570 0.341 0.000 2.406 226 I HA 0.499 4.668 4.170 -0.002 0.000 0.290 226 I C -1.365 174.922 176.117 0.283 0.000 0.999 226 I CA -0.691 60.819 61.300 0.350 0.000 1.124 226 I CB 1.878 40.139 38.000 0.434 0.000 1.289 226 I HN 0.779 nan 8.210 nan 0.000 0.441 227 Y N 5.321 125.667 120.300 0.078 0.000 2.446 227 Y HA 0.656 5.205 4.550 -0.002 0.000 0.345 227 Y C -0.122 175.701 175.900 -0.127 0.000 0.984 227 Y CA -0.424 57.645 58.100 -0.051 0.000 1.058 227 Y CB 2.090 40.575 38.460 0.042 0.000 1.220 227 Y HN 0.548 nan 8.280 nan 0.000 0.455 228 T N 3.082 117.642 114.554 0.011 0.000 2.787 228 T HA 0.511 4.860 4.350 -0.002 0.000 0.297 228 T C -2.167 172.306 174.700 -0.379 0.000 1.221 228 T CA -0.411 61.564 62.100 -0.208 0.000 1.006 228 T CB 1.667 70.456 68.868 -0.132 0.000 1.328 228 T HN 0.733 nan 8.240 nan 0.000 0.509 229 D N -0.116 120.045 120.400 -0.399 0.000 2.643 229 D HA 0.477 5.116 4.640 -0.002 0.000 0.283 229 D C -0.646 175.455 176.300 -0.331 0.000 1.242 229 D CA -0.360 53.401 54.000 -0.399 0.000 0.863 229 D CB 1.828 42.688 40.800 0.102 0.000 1.382 229 D HN 0.449 nan 8.370 nan 0.000 0.444 230 V N 1.248 121.019 119.914 -0.237 0.000 3.178 230 V HA 0.268 4.387 4.120 -0.002 0.000 0.306 230 V C -0.324 175.653 176.094 -0.194 0.000 1.107 230 V CA 0.678 62.768 62.300 -0.350 0.000 1.195 230 V CB 0.248 31.846 31.823 -0.376 0.000 0.993 230 V HN 0.564 nan 8.190 nan 0.000 0.493 231 W N 2.587 123.713 121.300 -0.291 0.000 2.736 231 W HA 0.846 5.505 4.660 -0.001 0.000 0.355 231 W C 0.091 176.342 176.519 -0.447 0.000 1.102 231 W CA -1.469 55.560 57.345 -0.527 0.000 1.164 231 W CB -0.115 28.718 29.460 -1.044 0.000 1.422 231 W HN 0.900 nan 8.180 nan 0.000 0.572 232 A N 1.478 124.123 122.820 -0.291 0.000 2.695 232 A HA 0.140 4.459 4.320 -0.002 0.000 0.230 232 A C 1.412 179.032 177.584 0.060 0.000 1.273 232 A CA 1.999 53.995 52.037 -0.068 0.000 1.081 232 A CB -0.911 18.109 19.000 0.034 0.000 1.054 232 A HN 2.017 nan 8.150 nan 0.000 0.515 233 S N -1.425 114.350 115.700 0.126 0.000 3.581 233 S HA -0.187 4.282 4.470 -0.002 0.000 0.354 233 S C 0.273 174.942 174.600 0.115 0.000 1.059 233 S CA 1.138 59.416 58.200 0.130 0.000 1.060 233 S CB -1.589 61.694 63.200 0.137 0.000 0.908 233 S HN 0.889 nan 8.310 nan 0.000 0.475 234 M N 1.068 120.735 119.600 0.110 0.000 2.487 234 M HA 0.253 4.733 4.480 -0.002 0.000 0.398 234 M C 1.508 177.872 176.300 0.107 0.000 1.685 234 M CA 1.708 57.075 55.300 0.113 0.000 0.988 234 M CB -0.768 31.894 32.600 0.105 0.000 2.129 234 M HN 0.759 nan 8.290 nan 0.000 0.485 235 G N 1.536 110.397 108.800 0.102 0.000 2.184 235 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.206 235 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.206 235 G C 0.701 175.648 174.900 0.078 0.000 0.995 235 G CA 0.359 45.510 45.100 0.085 0.000 0.651 235 G HN 0.745 nan 8.290 nan 0.000 0.511 236 Q N 0.150 120.004 119.800 0.089 0.000 2.014 236 Q HA 0.180 4.519 4.340 -0.002 0.000 0.207 236 Q C 1.002 177.046 176.000 0.073 0.000 0.993 236 Q CA 1.467 57.321 55.803 0.086 0.000 0.850 236 Q CB -0.426 28.373 28.738 0.103 0.000 0.916 236 Q HN 0.732 nan 8.270 nan 0.000 0.417 237 E N -0.728 119.517 120.200 0.075 0.000 8.077 237 E HA -0.301 4.048 4.350 -0.002 0.000 0.162 237 E C 0.688 177.324 176.600 0.061 0.000 1.458 237 E CA 0.191 56.627 56.400 0.061 0.000 2.527 237 E CB -1.199 28.529 29.700 0.047 0.000 1.500 237 E HN 0.432 nan 8.360 nan 0.000 0.455 238 A N 0.429 123.279 122.820 0.050 0.000 1.978 238 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 238 A C 0.885 178.496 177.584 0.046 0.000 1.170 238 A CA 2.140 54.205 52.037 0.047 0.000 0.636 238 A CB -0.472 18.550 19.000 0.037 0.000 0.810 238 A HN 0.413 nan 8.150 nan 0.000 0.448 239 E N -0.280 119.946 120.200 0.044 0.000 2.148 239 E HA 0.515 4.864 4.350 -0.002 0.000 0.308 239 E C 0.035 176.665 176.600 0.050 0.000 1.278 239 E CA 0.645 57.070 56.400 0.042 0.000 1.368 239 E CB -0.669 29.053 29.700 0.037 0.000 1.229 239 E HN 0.911 nan 8.360 nan 0.000 0.494 240 A N 2.044 124.897 122.820 0.055 0.000 4.559 240 A HA -0.107 4.212 4.320 -0.002 0.000 0.180 240 A C 0.580 178.210 177.584 0.077 0.000 1.163 240 A CA 0.161 52.237 52.037 0.065 0.000 0.913 240 A CB -1.991 17.050 19.000 0.068 0.000 0.871 240 A HN 0.449 nan 8.150 nan 0.000 0.503 241 E N -0.036 120.209 120.200 0.074 0.000 2.403 241 E HA 0.265 4.614 4.350 -0.002 0.000 0.187 241 E C 1.025 177.674 176.600 0.083 0.000 1.073 241 E CA 0.526 56.980 56.400 0.089 0.000 0.888 241 E CB 0.153 29.903 29.700 0.084 0.000 1.035 241 E HN 0.629 nan 8.360 nan 0.000 0.471 242 E N 1.705 121.947 120.200 0.071 0.000 2.187 242 E HA -0.274 4.075 4.350 -0.002 0.000 0.199 242 E C 1.351 177.977 176.600 0.043 0.000 1.004 242 E CA 1.299 57.732 56.400 0.054 0.000 0.813 242 E CB -0.067 29.669 29.700 0.060 0.000 0.736 242 E HN 0.160 nan 8.360 nan 0.000 0.468 243 R N 0.203 120.750 120.500 0.079 0.000 2.170 243 R HA -0.091 4.248 4.340 -0.002 0.000 0.242 243 R C 2.258 178.564 176.300 0.010 0.000 1.145 243 R CA 1.347 57.523 56.100 0.127 0.000 0.984 243 R CB -0.499 29.837 30.300 0.060 0.000 0.869 243 R HN 0.177 nan 8.270 nan 0.000 0.455 244 R N 0.803 121.327 120.500 0.040 0.000 2.082 244 R HA -0.130 4.209 4.340 -0.002 0.000 0.228 244 R C 1.500 177.794 176.300 -0.009 0.000 1.140 244 R CA 1.570 57.702 56.100 0.053 0.000 0.920 244 R CB -0.108 30.254 30.300 0.102 0.000 0.828 244 R HN 0.020 nan 8.270 nan 0.000 0.430 245 K N 0.976 121.370 120.400 -0.011 0.000 2.044 245 K HA -0.184 4.135 4.320 -0.002 0.000 0.210 245 K C 2.140 178.689 176.600 -0.084 0.000 1.049 245 K CA 1.511 57.778 56.287 -0.033 0.000 0.927 245 K CB -0.840 31.647 32.500 -0.022 0.000 0.713 245 K HN 0.414 nan 8.250 nan 0.000 0.443 246 I N -0.554 119.933 120.570 -0.138 0.000 2.163 246 I HA -0.230 3.939 4.170 -0.002 0.000 0.240 246 I C 1.808 177.739 176.117 -0.311 0.000 1.081 246 I CA 1.375 62.532 61.300 -0.239 0.000 1.353 246 I CB -0.003 37.800 38.000 -0.330 0.000 1.054 246 I HN -0.079 nan 8.210 nan 0.000 0.407 247 F N 0.835 120.548 119.950 -0.394 0.000 2.293 247 F HA -0.006 4.521 4.527 -0.001 0.000 0.297 247 F C 2.573 178.063 175.800 -0.517 0.000 1.089 247 F CA 0.721 58.339 58.000 -0.638 0.000 1.377 247 F CB -0.676 37.308 39.000 -1.694 0.000 1.051 247 F HN -0.049 nan 8.300 nan 0.000 0.511 248 R N 0.562 120.952 120.500 -0.183 0.000 2.159 248 R HA -0.224 4.115 4.340 -0.002 0.000 0.252 248 R C -0.616 175.729 176.300 0.074 0.000 1.144 248 R CA 2.115 58.242 56.100 0.045 0.000 0.961 248 R CB -1.987 28.347 30.300 0.057 0.000 0.877 248 R HN 0.206 nan 8.270 nan 0.000 0.444 249 P HA -0.110 nan 4.420 nan 0.000 0.219 249 P C 0.853 178.053 177.300 -0.166 0.000 1.146 249 P CA 1.208 64.210 63.100 -0.164 0.000 0.808 249 P CB -0.192 31.293 31.700 -0.358 0.000 0.779 250 F N -0.721 119.257 119.950 0.046 0.000 2.661 250 F HA 0.031 4.557 4.527 -0.001 0.000 0.298 250 F C 1.459 177.403 175.800 0.239 0.000 1.137 250 F CA 0.179 58.252 58.000 0.121 0.000 1.454 250 F CB -0.950 38.136 39.000 0.143 0.000 1.103 250 F HN -0.067 nan 8.300 nan 0.000 0.577 251 Q N 2.037 122.124 119.800 0.479 0.000 2.320 251 Q HA -0.003 4.336 4.340 -0.002 0.000 0.311 251 Q C -0.452 175.660 176.000 0.186 0.000 1.083 251 Q CA -0.194 55.852 55.803 0.405 0.000 1.001 251 Q CB 0.622 29.574 28.738 0.357 0.000 1.074 251 Q HN 0.028 nan 8.270 nan 0.000 0.379 252 V N 6.111 126.095 119.914 0.118 0.000 2.446 252 V HA 0.070 4.189 4.120 -0.002 0.000 0.276 252 V C 0.110 176.170 176.094 -0.058 0.000 1.030 252 V CA 0.049 62.360 62.300 0.018 0.000 1.033 252 V CB -0.348 31.464 31.823 -0.018 0.000 0.993 252 V HN 0.941 nan 8.190 nan 0.000 0.477 253 N N 3.830 122.505 118.700 -0.041 0.000 2.902 253 N HA 0.433 5.173 4.740 -0.002 0.000 0.268 253 N C 0.471 175.954 175.510 -0.045 0.000 1.450 253 N CA -1.098 51.922 53.050 -0.049 0.000 0.819 253 N CB 0.729 39.212 38.487 -0.008 0.000 1.540 253 N HN -0.005 nan 8.380 nan 0.000 0.545 254 K N -0.120 120.260 120.400 -0.034 0.000 2.089 254 K HA -0.163 4.156 4.320 -0.002 0.000 0.210 254 K C 0.434 177.026 176.600 -0.014 0.000 1.048 254 K CA 1.794 58.066 56.287 -0.024 0.000 0.926 254 K CB -0.515 31.977 32.500 -0.014 0.000 0.714 254 K HN 0.597 nan 8.250 nan 0.000 0.448 255 D N 0.718 121.123 120.400 0.008 0.000 2.091 255 D HA -0.121 4.518 4.640 -0.002 0.000 0.199 255 D C 2.048 178.420 176.300 0.120 0.000 0.980 255 D CA 0.541 54.569 54.000 0.047 0.000 0.831 255 D CB -0.321 40.509 40.800 0.050 0.000 0.987 255 D HN 0.012 nan 8.370 nan 0.000 0.460 256 L N 1.311 122.574 121.223 0.066 0.000 1.971 256 L HA -0.175 4.164 4.340 -0.002 0.000 0.215 256 L C 2.333 179.259 176.870 0.092 0.000 1.072 256 L CA 1.504 56.373 54.840 0.048 0.000 0.758 256 L CB -0.841 41.213 42.059 -0.008 0.000 0.889 256 L HN -0.135 nan 8.230 nan 0.000 0.433 257 V N -0.133 119.757 119.914 -0.040 0.000 2.439 257 V HA -0.378 3.741 4.120 -0.002 0.000 0.253 257 V C 2.698 178.655 176.094 -0.229 0.000 1.074 257 V CA 2.173 64.336 62.300 -0.230 0.000 1.076 257 V CB -0.742 30.925 31.823 -0.260 0.000 0.664 257 V HN 0.545 nan 8.190 nan 0.000 0.461 258 K N -0.959 119.391 120.400 -0.083 0.000 2.360 258 K HA -0.215 4.104 4.320 -0.002 0.000 0.201 258 K C 1.795 178.261 176.600 -0.223 0.000 1.046 258 K CA 1.412 57.610 56.287 -0.148 0.000 0.940 258 K CB -0.117 32.289 32.500 -0.156 0.000 0.748 258 K HN 0.675 nan 8.250 nan 0.000 0.465 259 H N -1.080 117.918 119.070 -0.119 0.000 2.544 259 H HA 0.213 4.768 4.556 -0.002 0.000 0.269 259 H C 0.507 175.785 175.328 -0.084 0.000 0.970 259 H CA 0.462 56.463 56.048 -0.080 0.000 1.219 259 H CB 0.198 29.927 29.762 -0.056 0.000 1.421 259 H HN 0.183 nan 8.280 nan 0.000 0.555 260 A N 0.951 123.737 122.820 -0.057 0.000 2.267 260 A HA 0.223 4.542 4.320 -0.002 0.000 0.271 260 A C 0.368 177.931 177.584 -0.035 0.000 1.131 260 A CA -0.582 51.408 52.037 -0.078 0.000 0.818 260 A CB 0.478 19.318 19.000 -0.266 0.000 1.118 260 A HN 0.244 nan 8.150 nan 0.000 0.501 261 K N 0.085 120.523 120.400 0.063 0.000 2.276 261 K HA 0.135 4.454 4.320 -0.002 0.000 0.259 261 K C -1.740 174.940 176.600 0.134 0.000 1.001 261 K CA -1.066 55.279 56.287 0.096 0.000 0.927 261 K CB 0.203 32.779 32.500 0.126 0.000 0.969 261 K HN 0.337 nan 8.250 nan 0.000 0.490 262 P HA -0.158 nan 4.420 nan 0.000 0.217 262 P C -0.097 177.317 177.300 0.189 0.000 1.150 262 P CA 1.320 64.493 63.100 0.122 0.000 0.832 262 P CB 0.083 31.827 31.700 0.073 0.000 0.787 263 D N -0.977 119.518 120.400 0.160 0.000 2.894 263 D HA -0.004 4.635 4.640 -0.002 0.000 0.248 263 D C 0.085 176.471 176.300 0.143 0.000 1.291 263 D CA -1.080 52.994 54.000 0.123 0.000 0.840 263 D CB -1.423 39.422 40.800 0.075 0.000 1.044 263 D HN 0.241 nan 8.370 nan 0.000 0.484 264 Y N -0.539 119.793 120.300 0.053 0.000 2.298 264 Y HA 0.579 5.129 4.550 -0.001 0.000 0.329 264 Y C -0.230 175.712 175.900 0.071 0.000 1.293 264 Y CA -1.614 56.526 58.100 0.067 0.000 1.388 264 Y CB 0.634 39.141 38.460 0.079 0.000 1.309 264 Y HN -0.139 nan 8.280 nan 0.000 0.544 265 M N 3.845 123.262 119.600 -0.305 0.000 2.294 265 M HA 0.311 4.790 4.480 -0.002 0.000 0.335 265 M C -1.580 174.548 176.300 -0.287 0.000 1.079 265 M CA -0.623 54.467 55.300 -0.350 0.000 0.982 265 M CB 1.584 34.096 32.600 -0.147 0.000 1.651 265 M HN 0.727 nan 8.290 nan 0.000 0.437 266 F N 4.667 124.354 119.950 -0.437 0.000 2.415 266 F HA 0.684 5.211 4.527 -0.001 0.000 0.348 266 F C -1.130 174.528 175.800 -0.236 0.000 1.119 266 F CA -0.614 57.259 58.000 -0.212 0.000 1.069 266 F CB 0.729 39.647 39.000 -0.137 0.000 1.124 266 F HN 0.504 nan 8.300 nan 0.000 0.472 267 M N 6.008 124.907 119.600 -1.169 0.000 2.602 267 M HA 0.394 4.873 4.480 -0.002 0.000 0.312 267 M C -1.533 173.821 176.300 -1.577 0.000 1.181 267 M CA -0.687 53.895 55.300 -1.197 0.000 0.910 267 M CB 2.677 34.769 32.600 -0.847 0.000 1.723 267 M HN 0.796 nan 8.290 nan 0.000 0.459 268 H N -0.086 118.190 119.070 -1.322 0.000 3.086 268 H HA 0.253 4.808 4.556 -0.002 0.000 0.353 268 H C 0.033 174.993 175.328 -0.613 0.000 1.134 268 H CA -1.021 54.468 56.048 -0.931 0.000 1.248 268 H CB 1.473 30.853 29.762 -0.636 0.000 1.878 268 H HN 1.017 nan 8.280 nan 0.000 0.527 269 C N 4.320 123.639 119.300 0.032 0.000 2.576 269 C HA 0.413 4.872 4.460 -0.002 0.000 0.267 269 C C 0.796 175.800 174.990 0.023 0.000 1.364 269 C CA -0.449 58.596 59.018 0.045 0.000 1.723 269 C CB -2.115 25.732 27.740 0.178 0.000 1.778 269 C HN 0.749 nan 8.230 nan 0.000 0.572 270 L N -0.987 120.216 121.223 -0.034 0.000 0.606 270 L HA -0.109 4.230 4.340 -0.002 0.000 0.356 270 L C -2.197 174.651 176.870 -0.036 0.000 1.005 270 L CA -0.001 54.710 54.840 -0.215 0.000 1.222 270 L CB -0.852 41.109 42.059 -0.164 0.000 0.015 270 L HN 0.116 nan 8.230 nan 0.000 0.100 271 P HA 0.316 nan 4.420 nan 0.000 0.274 271 P C -0.830 176.317 177.300 -0.255 0.000 1.231 271 P CA -0.260 62.772 63.100 -0.113 0.000 0.790 271 P CB 0.999 32.696 31.700 -0.006 0.000 0.951 272 A N 2.105 124.758 122.820 -0.278 0.000 2.312 272 A HA 0.489 4.808 4.320 -0.002 0.000 0.328 272 A C -0.525 177.115 177.584 0.094 0.000 1.158 272 A CA -0.349 51.515 52.037 -0.288 0.000 0.821 272 A CB 0.192 18.988 19.000 -0.339 0.000 1.170 272 A HN 0.555 nan 8.150 nan 0.000 0.490 273 H N 1.679 120.703 119.070 -0.078 0.000 2.439 273 H HA 0.251 4.806 4.556 -0.002 0.000 0.239 273 H C -0.276 174.993 175.328 -0.098 0.000 1.432 273 H CA -0.467 55.520 56.048 -0.101 0.000 1.373 273 H CB -0.069 29.591 29.762 -0.170 0.000 1.463 273 H HN 0.610 nan 8.280 nan 0.000 0.530 274 R N 0.475 121.008 120.500 0.054 0.000 2.488 274 R HA 0.222 4.561 4.340 -0.002 0.000 0.317 274 R C 0.985 177.287 176.300 0.004 0.000 0.941 274 R CA 1.159 57.270 56.100 0.018 0.000 1.076 274 R CB 0.134 30.448 30.300 0.023 0.000 0.917 274 R HN 0.910 nan 8.270 nan 0.000 0.407 275 G N 2.105 110.901 108.800 -0.007 0.000 2.481 275 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.200 275 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.200 275 G C 0.606 175.513 174.900 0.013 0.000 1.012 275 G CA -0.026 45.078 45.100 0.007 0.000 0.676 275 G HN 0.570 nan 8.290 nan 0.000 0.488 276 E N 0.411 120.574 120.200 -0.062 0.000 2.402 276 E HA 0.101 4.450 4.350 -0.002 0.000 0.261 276 E C 2.166 178.502 176.600 -0.440 0.000 0.823 276 E CA 0.255 56.551 56.400 -0.172 0.000 1.205 276 E CB -0.276 29.195 29.700 -0.381 0.000 1.431 276 E HN 0.401 nan 8.360 nan 0.000 0.518 277 E N 1.729 121.311 120.200 -1.029 0.000 2.265 277 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 277 E C 0.754 177.227 176.600 -0.212 0.000 0.996 277 E CA 0.643 56.533 56.400 -0.849 0.000 0.832 277 E CB 0.307 29.507 29.700 -0.834 0.000 0.756 277 E HN 0.075 nan 8.360 nan 0.000 0.491 278 V N 0.763 120.595 119.914 -0.136 0.000 3.147 278 V HA 0.397 4.516 4.120 -0.002 0.000 0.306 278 V C -0.882 175.173 176.094 -0.065 0.000 1.209 278 V CA -0.105 62.149 62.300 -0.076 0.000 1.023 278 V CB 2.290 34.121 31.823 0.013 0.000 1.059 278 V HN 0.409 nan 8.190 nan 0.000 0.435 279 T N 0.366 114.867 114.554 -0.088 0.000 2.950 279 T HA 0.442 4.791 4.350 -0.002 0.000 0.288 279 T C 0.475 175.145 174.700 -0.051 0.000 1.035 279 T CA -0.348 61.723 62.100 -0.049 0.000 1.028 279 T CB 1.486 70.333 68.868 -0.035 0.000 1.109 279 T HN 0.598 nan 8.240 nan 0.000 0.514 280 D N 0.830 121.220 120.400 -0.016 0.000 2.133 280 D HA -0.141 4.498 4.640 -0.002 0.000 0.192 280 D C 1.636 177.932 176.300 -0.007 0.000 1.001 280 D CA 1.479 55.480 54.000 0.002 0.000 0.844 280 D CB -0.268 40.540 40.800 0.013 0.000 0.944 280 D HN 0.637 nan 8.370 nan 0.000 0.447 281 D N -0.110 120.279 120.400 -0.019 0.000 2.158 281 D HA -0.116 4.523 4.640 -0.002 0.000 0.197 281 D C 2.192 178.467 176.300 -0.041 0.000 0.995 281 D CA 0.629 54.618 54.000 -0.019 0.000 0.846 281 D CB -0.096 40.693 40.800 -0.019 0.000 0.941 281 D HN 0.175 nan 8.370 nan 0.000 0.456 282 V N 1.948 121.794 119.914 -0.114 0.000 2.283 282 V HA -0.143 3.976 4.120 -0.002 0.000 0.239 282 V C 2.599 178.575 176.094 -0.197 0.000 1.035 282 V CA 0.900 63.064 62.300 -0.226 0.000 1.018 282 V CB -0.544 30.989 31.823 -0.485 0.000 0.658 282 V HN 0.162 nan 8.190 nan 0.000 0.459 283 I N 0.296 120.769 120.570 -0.162 0.000 2.399 283 I HA -0.215 3.954 4.170 -0.002 0.000 0.254 283 I C 1.321 177.486 176.117 0.081 0.000 1.146 283 I CA 1.798 63.130 61.300 0.054 0.000 1.412 283 I CB -0.705 37.334 38.000 0.064 0.000 1.076 283 I HN 0.292 nan 8.210 nan 0.000 0.432 284 D N 0.991 121.438 120.400 0.078 0.000 2.369 284 D HA 0.065 4.704 4.640 -0.002 0.000 0.211 284 D C 1.101 177.454 176.300 0.088 0.000 1.077 284 D CA 0.254 54.332 54.000 0.129 0.000 0.842 284 D CB 0.271 41.143 40.800 0.121 0.000 0.947 284 D HN 0.400 nan 8.370 nan 0.000 0.509 285 S N 1.106 116.838 115.700 0.053 0.000 2.585 285 S HA 0.164 4.633 4.470 -0.002 0.000 0.273 285 S C -1.535 173.095 174.600 0.049 0.000 1.339 285 S CA -0.901 57.327 58.200 0.047 0.000 1.028 285 S CB 1.623 64.850 63.200 0.045 0.000 0.906 285 S HN -0.107 nan 8.310 nan 0.000 0.528 286 P HA -0.004 nan 4.420 nan 0.000 0.236 286 P C 0.023 177.321 177.300 -0.004 0.000 1.172 286 P CA 0.713 63.831 63.100 0.031 0.000 0.759 286 P CB -0.409 31.309 31.700 0.030 0.000 0.843 287 N N -1.107 117.575 118.700 -0.031 0.000 2.373 287 N HA -0.008 4.731 4.740 -0.002 0.000 0.181 287 N C 0.692 176.104 175.510 -0.164 0.000 1.082 287 N CA 0.085 53.037 53.050 -0.163 0.000 0.885 287 N CB -0.060 38.249 38.487 -0.297 0.000 0.977 287 N HN -0.016 nan 8.380 nan 0.000 0.462 288 S N -0.258 115.425 115.700 -0.028 0.000 2.562 288 S HA 0.203 4.672 4.470 -0.002 0.000 0.281 288 S C 0.583 175.137 174.600 -0.075 0.000 1.333 288 S CA -0.178 58.035 58.200 0.023 0.000 1.052 288 S CB 0.764 64.011 63.200 0.078 0.000 0.884 288 S HN 0.009 nan 8.310 nan 0.000 0.506 289 V N 5.340 125.146 119.914 -0.179 0.000 3.261 289 V HA 0.061 4.181 4.120 -0.002 0.000 0.330 289 V C 1.196 177.107 176.094 -0.304 0.000 1.461 289 V CA 0.358 62.547 62.300 -0.185 0.000 1.127 289 V CB 0.664 32.380 31.823 -0.178 0.000 1.044 289 V HN 0.861 nan 8.190 nan 0.000 0.499 290 V N -2.314 117.294 119.914 -0.509 0.000 2.568 290 V HA -0.203 3.916 4.120 -0.002 0.000 0.253 290 V C 2.015 177.664 176.094 -0.742 0.000 1.072 290 V CA 1.919 63.769 62.300 -0.750 0.000 1.084 290 V CB -0.737 30.440 31.823 -1.077 0.000 0.676 290 V HN 0.620 nan 8.190 nan 0.000 0.469 291 W N 0.416 121.666 121.300 -0.082 0.000 2.539 291 W HA 0.133 4.792 4.660 -0.002 0.000 0.281 291 W C 2.252 178.740 176.519 -0.052 0.000 1.220 291 W CA 0.750 58.057 57.345 -0.064 0.000 1.332 291 W CB -0.597 28.835 29.460 -0.047 0.000 1.095 291 W HN 0.364 nan 8.180 nan 0.000 0.571 292 D N 0.014 120.461 120.400 0.078 0.000 2.144 292 D HA -0.187 4.452 4.640 -0.002 0.000 0.200 292 D C 1.975 178.275 176.300 0.000 0.000 0.978 292 D CA 1.285 55.316 54.000 0.051 0.000 0.833 292 D CB -0.427 40.385 40.800 0.020 0.000 0.961 292 D HN 0.258 nan 8.370 nan 0.000 0.470 293 Q N 0.422 120.173 119.800 -0.081 0.000 2.124 293 Q HA -0.128 4.211 4.340 -0.002 0.000 0.202 293 Q C 2.000 177.941 176.000 -0.097 0.000 0.977 293 Q CA 1.452 57.185 55.803 -0.116 0.000 0.850 293 Q CB 0.024 28.630 28.738 -0.220 0.000 0.901 293 Q HN 0.178 nan 8.270 nan 0.000 0.429 294 A N 0.936 123.700 122.820 -0.092 0.000 1.898 294 A HA -0.228 4.091 4.320 -0.002 0.000 0.216 294 A C 1.890 179.454 177.584 -0.033 0.000 1.181 294 A CA 1.552 53.558 52.037 -0.051 0.000 0.620 294 A CB -0.690 18.324 19.000 0.022 0.000 0.819 294 A HN 0.624 nan 8.150 nan 0.000 0.442 295 E N 0.211 120.415 120.200 0.007 0.000 2.085 295 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 295 E C 1.156 177.691 176.600 -0.110 0.000 0.994 295 E CA 1.397 57.782 56.400 -0.025 0.000 0.801 295 E CB -0.201 29.541 29.700 0.069 0.000 0.743 295 E HN 0.520 nan 8.360 nan 0.000 0.453 296 N N 0.636 119.330 118.700 -0.009 0.000 2.635 296 N HA -0.100 4.639 4.740 -0.002 0.000 0.191 296 N C 1.313 176.775 175.510 -0.081 0.000 1.155 296 N CA 0.395 53.461 53.050 0.026 0.000 0.927 296 N CB -0.114 38.419 38.487 0.077 0.000 0.976 296 N HN 0.173 nan 8.380 nan 0.000 0.448 297 R N 0.165 120.581 120.500 -0.140 0.000 2.115 297 R HA 0.002 4.341 4.340 -0.002 0.000 0.226 297 R C 1.852 177.993 176.300 -0.265 0.000 1.100 297 R CA 0.315 56.308 56.100 -0.179 0.000 0.980 297 R CB -0.589 29.619 30.300 -0.152 0.000 0.875 297 R HN 0.225 nan 8.270 nan 0.000 0.445 298 L N 0.772 121.797 121.223 -0.330 0.000 1.988 298 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 298 L C 2.220 178.881 176.870 -0.348 0.000 1.071 298 L CA 1.928 56.528 54.840 -0.400 0.000 0.744 298 L CB -0.812 40.963 42.059 -0.474 0.000 0.893 298 L HN 0.158 nan 8.230 nan 0.000 0.433 299 H N -0.038 119.010 119.070 -0.038 0.000 2.321 299 H HA -0.033 4.522 4.556 -0.002 0.000 0.300 299 H C 2.167 177.499 175.328 0.005 0.000 1.087 299 H CA 1.465 57.516 56.048 0.005 0.000 1.319 299 H CB -0.937 28.851 29.762 0.044 0.000 1.379 299 H HN 0.505 nan 8.280 nan 0.000 0.501 300 A N 1.344 124.206 122.820 0.069 0.000 1.908 300 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 300 A C 2.372 179.938 177.584 -0.030 0.000 1.181 300 A CA 1.856 53.911 52.037 0.031 0.000 0.627 300 A CB -0.569 18.423 19.000 -0.014 0.000 0.818 300 A HN 0.484 nan 8.150 nan 0.000 0.445 301 Q N -1.033 118.671 119.800 -0.159 0.000 2.230 301 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 301 Q C 2.042 177.961 176.000 -0.135 0.000 0.963 301 Q CA 1.329 56.982 55.803 -0.250 0.000 0.866 301 Q CB -0.098 28.207 28.738 -0.721 0.000 0.931 301 Q HN 0.693 nan 8.270 nan 0.000 0.452 302 K N 0.781 121.108 120.400 -0.122 0.000 2.097 302 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 302 K C 1.961 178.531 176.600 -0.050 0.000 1.050 302 K CA 1.089 57.293 56.287 -0.138 0.000 0.938 302 K CB -0.051 32.330 32.500 -0.198 0.000 0.718 302 K HN 0.175 nan 8.250 nan 0.000 0.442 303 A N 0.471 123.370 122.820 0.133 0.000 1.897 303 A HA -0.096 4.223 4.320 -0.002 0.000 0.215 303 A C 2.192 179.902 177.584 0.211 0.000 1.181 303 A CA 1.541 53.772 52.037 0.323 0.000 0.620 303 A CB -0.783 18.391 19.000 0.290 0.000 0.821 303 A HN 0.281 nan 8.150 nan 0.000 0.443 304 V N -0.783 119.211 119.914 0.133 0.000 2.427 304 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 304 V C 2.154 178.339 176.094 0.151 0.000 1.051 304 V CA 2.042 64.424 62.300 0.136 0.000 1.048 304 V CB -0.667 31.224 31.823 0.113 0.000 0.666 304 V HN 0.463 nan 8.190 nan 0.000 0.456 305 L N 0.728 122.039 121.223 0.147 0.000 2.027 305 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 305 L C 3.075 180.031 176.870 0.144 0.000 1.074 305 L CA 1.729 56.656 54.840 0.146 0.000 0.745 305 L CB -1.003 41.139 42.059 0.138 0.000 0.898 305 L HN 0.430 nan 8.230 nan 0.000 0.433 306 A N -0.229 122.692 122.820 0.168 0.000 1.902 306 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 306 A C 2.174 179.877 177.584 0.198 0.000 1.181 306 A CA 1.471 53.641 52.037 0.221 0.000 0.623 306 A CB -0.569 18.666 19.000 0.392 0.000 0.818 306 A HN 0.246 nan 8.150 nan 0.000 0.443 307 L N -0.163 121.173 121.223 0.189 0.000 2.027 307 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 307 L C 2.696 179.636 176.870 0.116 0.000 1.074 307 L CA 2.201 57.127 54.840 0.143 0.000 0.745 307 L CB -0.679 41.463 42.059 0.138 0.000 0.898 307 L HN 0.443 nan 8.230 nan 0.000 0.433 308 V N -4.483 115.503 119.914 0.120 0.000 3.306 308 V HA -0.024 4.095 4.120 -0.002 0.000 0.264 308 V C 1.820 177.966 176.094 0.087 0.000 1.149 308 V CA 0.918 63.277 62.300 0.099 0.000 1.143 308 V CB -0.106 31.781 31.823 0.106 0.000 0.767 308 V HN 0.373 nan 8.190 nan 0.000 0.476 309 M N 0.381 120.039 119.600 0.097 0.000 2.638 309 M HA 0.350 4.830 4.480 -0.002 0.000 0.256 309 M C 2.171 178.525 176.300 0.089 0.000 1.282 309 M CA 1.010 56.362 55.300 0.087 0.000 1.155 309 M CB -0.042 32.613 32.600 0.091 0.000 1.345 309 M HN 0.408 nan 8.290 nan 0.000 0.523 310 G N 0.668 109.533 108.800 0.108 0.000 2.418 310 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.217 310 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.217 310 G C 1.022 175.977 174.900 0.090 0.000 1.158 310 G CA 0.653 45.821 45.100 0.113 0.000 0.771 310 G HN 0.518 nan 8.290 nan 0.000 0.545 311 G N 1.262 110.111 108.800 0.081 0.000 2.916 311 G HA2 0.431 4.390 3.960 -0.002 0.000 0.280 311 G HA3 0.431 4.390 3.960 -0.002 0.000 0.280 311 G C 0.259 175.190 174.900 0.052 0.000 0.758 311 G CA -0.438 44.698 45.100 0.061 0.000 1.993 311 G HN 0.547 nan 8.290 nan 0.000 0.564 312 I N -0.610 119.991 120.570 0.052 0.000 2.566 312 I HA 0.848 5.017 4.170 -0.002 0.000 0.303 312 I C -0.067 176.071 176.117 0.035 0.000 0.983 312 I CA -1.054 60.273 61.300 0.044 0.000 1.235 312 I CB 1.985 40.014 38.000 0.048 0.000 1.386 312 I HN 0.416 nan 8.210 nan 0.000 0.494 313 K N 0.000 120.417 120.400 0.028 0.000 2.780 313 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 313 K CA 0.000 56.300 56.287 0.022 0.000 0.838 313 K CB 0.000 32.511 32.500 0.018 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543