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 3jtk_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 STIMXXXXHK 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 0.000 176.298 176.300 -0.003 0.000 0.893 115 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 115 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 116 S N 1.194 116.846 115.700 -0.080 0.000 2.585 116 S HA 0.634 5.105 4.470 0.001 0.000 0.277 116 S C -1.212 173.297 174.600 -0.152 0.000 1.241 116 S CA -0.170 58.021 58.200 -0.016 0.000 1.041 116 S CB 0.398 63.595 63.200 -0.004 0.000 0.987 116 S HN 0.366 nan 8.310 nan 0.000 0.512 117 Y N 2.534 122.895 120.300 0.102 0.000 2.594 117 Y HA 0.259 4.809 4.550 0.001 0.000 0.338 117 Y C 1.031 177.008 175.900 0.129 0.000 1.019 117 Y CA -0.536 57.657 58.100 0.155 0.000 1.306 117 Y CB 1.098 39.695 38.460 0.229 0.000 1.094 117 Y HN 0.759 nan 8.280 nan 0.000 0.534 118 Q N 1.799 121.722 119.800 0.204 0.000 2.133 118 Q HA -0.244 4.097 4.340 0.001 0.000 0.208 118 Q C 1.336 177.431 176.000 0.159 0.000 0.991 118 Q CA 2.432 58.323 55.803 0.146 0.000 0.867 118 Q CB 0.001 28.804 28.738 0.109 0.000 0.911 118 Q HN 0.770 nan 8.270 nan 0.000 0.417 119 F N -1.265 118.701 119.950 0.027 0.000 2.164 119 F HA 0.028 4.555 4.527 0.001 0.000 0.287 119 F C 1.315 177.026 175.800 -0.147 0.000 1.086 119 F CA 0.863 58.780 58.000 -0.139 0.000 1.249 119 F CB -0.663 38.153 39.000 -0.307 0.000 1.059 119 F HN 0.099 nan 8.300 nan 0.000 0.490 120 W N 1.366 122.601 121.300 -0.107 0.000 2.392 120 W HA -0.158 4.503 4.660 0.001 0.000 0.279 120 W C 1.934 178.316 176.519 -0.227 0.000 1.225 120 W CA 1.003 58.176 57.345 -0.286 0.000 1.233 120 W CB -0.375 28.983 29.460 -0.170 0.000 1.122 120 W HN 0.003 nan 8.180 nan 0.000 0.561 121 D N -0.873 119.591 120.400 0.107 0.000 2.309 121 D HA -0.139 4.501 4.640 0.001 0.000 0.212 121 D C 2.141 178.421 176.300 -0.034 0.000 0.968 121 D CA 1.866 55.901 54.000 0.058 0.000 0.882 121 D CB -0.681 40.179 40.800 0.099 0.000 0.918 121 D HN 0.242 nan 8.370 nan 0.000 0.503 122 T N -2.522 111.948 114.554 -0.141 0.000 3.100 122 T HA 0.022 4.373 4.350 0.001 0.000 0.253 122 T C 0.879 175.468 174.700 -0.185 0.000 1.118 122 T CA -0.114 61.893 62.100 -0.156 0.000 1.058 122 T CB 0.368 69.131 68.868 -0.175 0.000 0.953 122 T HN -0.159 nan 8.240 nan 0.000 0.515 123 Q N 2.113 121.781 119.800 -0.220 0.000 2.205 123 Q HA 0.354 4.695 4.340 0.001 0.000 0.249 123 Q C -2.584 173.350 176.000 -0.110 0.000 0.948 123 Q CA -2.619 53.082 55.803 -0.171 0.000 0.895 123 Q CB 1.306 29.940 28.738 -0.172 0.000 1.249 123 Q HN 0.155 nan 8.270 nan 0.000 0.458 124 P HA 0.067 nan 4.420 nan 0.000 0.237 124 P C -0.618 176.543 177.300 -0.233 0.000 1.788 124 P CA 0.097 63.070 63.100 -0.212 0.000 1.061 124 P CB -0.223 31.340 31.700 -0.228 0.000 1.967 125 V N -0.479 119.374 119.914 -0.102 0.000 3.078 125 V HA 0.744 4.865 4.120 0.001 0.000 0.311 125 V C -2.919 173.152 176.094 -0.038 0.000 1.138 125 V CA -3.107 59.166 62.300 -0.044 0.000 1.007 125 V CB 1.744 33.584 31.823 0.030 0.000 1.045 125 V HN -0.073 nan 8.190 nan 0.000 0.432 126 P HA 0.396 nan 4.420 nan 0.000 0.274 126 P C -0.946 176.332 177.300 -0.037 0.000 1.246 126 P CA -0.357 62.718 63.100 -0.041 0.000 0.795 126 P CB 0.349 32.023 31.700 -0.043 0.000 1.006 127 K N 0.701 121.084 120.400 -0.029 0.000 2.185 127 K HA 0.310 4.630 4.320 0.001 0.000 0.271 127 K C -0.095 176.497 176.600 -0.014 0.000 1.013 127 K CA -0.732 55.546 56.287 -0.016 0.000 0.943 127 K CB 0.112 32.613 32.500 0.002 0.000 0.998 127 K HN 0.259 nan 8.250 nan 0.000 0.468 128 L N 1.888 123.109 121.223 -0.004 0.000 2.490 128 L HA 0.100 4.441 4.340 0.001 0.000 0.274 128 L C 1.253 178.139 176.870 0.027 0.000 1.201 128 L CA 1.837 56.687 54.840 0.016 0.000 0.869 128 L CB 0.144 42.239 42.059 0.061 0.000 1.123 128 L HN 0.926 nan 8.230 nan 0.000 0.484 129 G N 2.356 111.166 108.800 0.017 0.000 2.234 129 G HA2 -0.320 3.641 3.960 0.001 0.000 0.260 129 G HA3 -0.320 3.641 3.960 0.001 0.000 0.260 129 G C 0.426 175.326 174.900 -0.001 0.000 0.987 129 G CA 0.333 45.440 45.100 0.012 0.000 0.625 129 G HN 0.736 nan 8.290 nan 0.000 0.532 130 E N 0.882 121.077 120.200 -0.008 0.000 2.351 130 E HA 0.382 4.732 4.350 0.001 0.000 0.266 130 E C 0.254 176.835 176.600 -0.031 0.000 1.031 130 E CA -0.379 56.008 56.400 -0.021 0.000 0.911 130 E CB 0.582 30.265 29.700 -0.028 0.000 0.986 130 E HN 0.186 nan 8.360 nan 0.000 0.446 131 V N 5.772 125.665 119.914 -0.035 0.000 2.432 131 V HA 0.143 4.264 4.120 0.001 0.000 0.271 131 V C 0.074 176.128 176.094 -0.068 0.000 1.046 131 V CA -0.588 61.685 62.300 -0.045 0.000 0.945 131 V CB 1.192 32.992 31.823 -0.037 0.000 0.992 131 V HN 0.456 nan 8.190 nan 0.000 0.471 132 V N 5.382 125.243 119.914 -0.090 0.000 2.483 132 V HA 0.452 4.572 4.120 0.001 0.000 0.295 132 V C 0.536 176.524 176.094 -0.178 0.000 1.035 132 V CA -0.509 61.710 62.300 -0.135 0.000 0.896 132 V CB 1.696 33.427 31.823 -0.154 0.000 0.986 132 V HN 0.918 nan 8.190 nan 0.000 0.447 133 N N 1.316 119.902 118.700 -0.190 0.000 2.143 133 N HA 0.068 4.809 4.740 0.001 0.000 0.222 133 N C 0.522 175.889 175.510 -0.239 0.000 1.264 133 N CA 0.088 53.018 53.050 -0.201 0.000 0.897 133 N CB 1.403 39.823 38.487 -0.113 0.000 1.092 133 N HN 0.801 nan 8.380 nan 0.000 0.516 134 T N -1.229 113.154 114.554 -0.285 0.000 2.923 134 T HA 0.518 4.868 4.350 0.001 0.000 0.281 134 T C -0.601 173.803 174.700 -0.493 0.000 0.995 134 T CA -0.296 61.659 62.100 -0.241 0.000 0.985 134 T CB 1.526 70.284 68.868 -0.182 0.000 1.114 134 T HN 0.040 nan 8.240 nan 0.000 0.548 135 H N -1.047 117.881 119.070 -0.237 0.000 3.078 135 H HA 0.694 5.251 4.556 0.001 0.000 0.319 135 H C 0.388 175.392 175.328 -0.540 0.000 0.995 135 H CA -0.030 55.844 56.048 -0.289 0.000 1.417 135 H CB 1.292 31.007 29.762 -0.078 0.000 1.598 135 H HN 1.243 nan 8.280 nan 0.000 0.515 136 G N 2.286 110.440 108.800 -1.078 0.000 2.324 136 G HA2 0.179 4.140 3.960 0.001 0.000 0.293 136 G HA3 0.179 4.140 3.960 0.001 0.000 0.293 136 G C -3.206 170.960 174.900 -1.223 0.000 1.297 136 G CA -1.176 43.071 45.100 -1.422 0.000 0.853 136 G HN 0.314 nan 8.290 nan 0.000 0.535 137 P HA 0.311 nan 4.420 nan 0.000 0.272 137 P C 0.839 178.028 177.300 -0.185 0.000 1.230 137 P CA -0.163 62.820 63.100 -0.196 0.000 0.788 137 P CB 1.514 33.226 31.700 0.021 0.000 0.949 138 V N 0.422 120.275 119.914 -0.102 0.000 2.725 138 V HA -0.037 4.084 4.120 0.001 0.000 0.247 138 V C 1.227 177.275 176.094 -0.076 0.000 1.058 138 V CA 1.525 63.762 62.300 -0.104 0.000 1.080 138 V CB -0.811 30.953 31.823 -0.098 0.000 0.713 138 V HN 0.701 nan 8.190 nan 0.000 0.465 139 E N -0.029 120.141 120.200 -0.051 0.000 2.393 139 E HA 0.494 4.844 4.350 0.001 0.000 0.273 139 E C -3.095 173.467 176.600 -0.063 0.000 0.918 139 E CA -2.415 53.957 56.400 -0.047 0.000 0.773 139 E CB 1.636 31.321 29.700 -0.025 0.000 1.275 139 E HN -0.018 nan 8.360 nan 0.000 0.451 140 P HA 0.103 nan 4.420 nan 0.000 0.269 140 P C -0.897 176.258 177.300 -0.242 0.000 1.209 140 P CA -0.125 62.897 63.100 -0.130 0.000 0.776 140 P CB 0.318 31.954 31.700 -0.106 0.000 0.876 141 D N 1.660 121.825 120.400 -0.392 0.000 2.443 141 D HA 0.026 4.667 4.640 0.001 0.000 0.239 141 D C 0.266 176.174 176.300 -0.653 0.000 1.136 141 D CA 0.461 53.917 54.000 -0.907 0.000 0.879 141 D CB 0.333 40.560 40.800 -0.954 0.000 1.195 141 D HN 0.209 nan 8.370 nan 0.000 0.443 142 K N 1.748 121.708 120.400 -0.733 0.000 2.276 142 K HA 0.098 4.418 4.320 0.001 0.000 0.285 142 K C 0.164 176.721 176.600 -0.072 0.000 1.062 142 K CA -0.433 55.730 56.287 -0.207 0.000 0.918 142 K CB 0.888 33.384 32.500 -0.007 0.000 1.055 142 K HN 0.361 nan 8.250 nan 0.000 0.477 143 D N 0.648 121.021 120.400 -0.044 0.000 2.354 143 D HA -0.041 4.599 4.640 0.001 0.000 0.209 143 D C -0.212 176.110 176.300 0.037 0.000 1.015 143 D CA 0.269 54.272 54.000 0.006 0.000 0.867 143 D CB 0.200 40.992 40.800 -0.012 0.000 0.933 143 D HN 0.159 nan 8.370 nan 0.000 0.520 144 N N 0.345 119.071 118.700 0.042 0.000 2.399 144 N HA 0.400 5.140 4.740 0.001 0.000 0.284 144 N C -1.222 174.336 175.510 0.081 0.000 1.025 144 N CA -0.434 52.647 53.050 0.052 0.000 0.885 144 N CB 2.115 40.623 38.487 0.036 0.000 1.339 144 N HN 0.036 nan 8.380 nan 0.000 0.487 145 I N 1.049 121.674 120.570 0.092 0.000 2.433 145 I HA 0.332 4.503 4.170 0.001 0.000 0.292 145 I C 0.883 177.038 176.117 0.063 0.000 1.001 145 I CA -0.814 60.556 61.300 0.117 0.000 1.119 145 I CB 1.925 40.024 38.000 0.165 0.000 1.289 145 I HN 0.174 nan 8.210 nan 0.000 0.438 146 R N 4.803 125.331 120.500 0.048 0.000 2.526 146 R HA -0.097 4.243 4.340 0.001 0.000 0.319 146 R C 0.677 176.945 176.300 -0.053 0.000 0.888 146 R CA 0.759 56.842 56.100 -0.029 0.000 1.127 146 R CB 0.401 30.639 30.300 -0.104 0.000 0.888 146 R HN 0.694 nan 8.270 nan 0.000 0.410 147 Q N 2.103 121.874 119.800 -0.049 0.000 2.331 147 Q HA -0.064 4.276 4.340 0.001 0.000 0.203 147 Q C -0.312 175.644 176.000 -0.075 0.000 0.944 147 Q CA 0.873 56.648 55.803 -0.047 0.000 0.892 147 Q CB 0.378 29.101 28.738 -0.025 0.000 0.983 147 Q HN 0.583 nan 8.270 nan 0.000 0.482 148 E N 1.419 121.558 120.200 -0.103 0.000 2.283 148 E HA 0.174 4.525 4.350 0.001 0.000 0.278 148 E C -2.405 174.085 176.600 -0.182 0.000 1.027 148 E CA -2.171 54.167 56.400 -0.103 0.000 0.843 148 E CB 0.652 30.305 29.700 -0.080 0.000 1.062 148 E HN -0.042 nan 8.360 nan 0.000 0.401 149 P HA -0.045 nan 4.420 nan 0.000 0.269 149 P C -0.789 176.497 177.300 -0.023 0.000 1.215 149 P CA 0.109 63.123 63.100 -0.142 0.000 0.780 149 P CB 0.282 31.936 31.700 -0.077 0.000 0.898 150 Y N -0.424 119.955 120.300 0.133 0.000 2.426 150 Y HA 0.067 4.618 4.550 0.001 0.000 0.344 150 Y C 1.489 177.623 175.900 0.390 0.000 1.256 150 Y CA 0.565 58.804 58.100 0.232 0.000 1.451 150 Y CB 0.014 38.589 38.460 0.192 0.000 1.342 150 Y HN 0.192 nan 8.280 nan 0.000 0.600 151 T N 4.559 119.356 114.554 0.405 0.000 2.794 151 T HA 0.305 4.656 4.350 0.001 0.000 0.296 151 T C -0.033 174.766 174.700 0.164 0.000 0.949 151 T CA -0.478 61.768 62.100 0.244 0.000 1.101 151 T CB -0.072 68.892 68.868 0.161 0.000 0.905 151 T HN 0.319 nan 8.240 nan 0.000 0.516 152 L N 4.829 126.065 121.223 0.021 0.000 2.421 152 L HA 0.406 4.747 4.340 0.001 0.000 0.263 152 L C -1.713 175.156 176.870 -0.000 0.000 1.122 152 L CA -2.285 52.489 54.840 -0.109 0.000 0.804 152 L CB 0.261 42.101 42.059 -0.365 0.000 1.150 152 L HN 0.397 nan 8.230 nan 0.000 0.457 153 P HA -0.043 nan 4.420 nan 0.000 0.267 153 P C -0.993 176.408 177.300 0.169 0.000 1.201 153 P CA -0.350 62.820 63.100 0.116 0.000 0.775 153 P CB 0.303 32.093 31.700 0.148 0.000 0.854 154 Q N 1.536 121.385 119.800 0.082 0.000 2.283 154 Q HA 0.246 4.587 4.340 0.001 0.000 0.301 154 Q C 1.146 177.071 176.000 -0.125 0.000 1.063 154 Q CA 1.804 57.604 55.803 -0.005 0.000 0.952 154 Q CB -0.764 27.964 28.738 -0.017 0.000 1.166 154 Q HN 0.769 nan 8.270 nan 0.000 0.381 155 G N 2.580 111.237 108.800 -0.239 0.000 2.176 155 G HA2 -0.230 3.730 3.960 0.001 0.000 0.232 155 G HA3 -0.230 3.730 3.960 0.001 0.000 0.232 155 G C -0.359 174.053 174.900 -0.814 0.000 0.986 155 G CA -0.054 44.735 45.100 -0.519 0.000 0.643 155 G HN 0.486 nan 8.290 nan 0.000 0.522 156 F N -0.131 119.748 119.950 -0.120 0.000 2.577 156 F HA 0.821 5.348 4.527 0.001 0.000 0.318 156 F C 0.372 176.035 175.800 -0.229 0.000 1.065 156 F CA -0.371 57.527 58.000 -0.170 0.000 0.929 156 F CB 2.597 41.471 39.000 -0.209 0.000 1.237 156 F HN 0.075 nan 8.300 nan 0.000 0.468 157 T N 0.672 115.194 114.554 -0.054 0.000 2.894 157 T HA 0.389 4.740 4.350 0.001 0.000 0.309 157 T C -1.651 172.968 174.700 -0.136 0.000 1.208 157 T CA -0.679 61.338 62.100 -0.138 0.000 1.016 157 T CB 0.675 69.533 68.868 -0.017 0.000 1.192 157 T HN 0.468 nan 8.240 nan 0.000 0.491 158 W N 2.136 123.490 121.300 0.090 0.000 2.170 158 W HA 0.507 5.168 4.660 0.002 0.000 0.336 158 W C 0.253 176.822 176.519 0.084 0.000 1.283 158 W CA 0.025 57.420 57.345 0.083 0.000 1.224 158 W CB 0.470 29.971 29.460 0.068 0.000 1.132 158 W HN 0.544 nan 8.180 nan 0.000 0.571 159 D N 1.156 121.783 120.400 0.377 0.000 2.764 159 D HA 0.378 5.018 4.640 0.001 0.000 0.227 159 D C -1.006 175.448 176.300 0.257 0.000 1.347 159 D CA -0.553 53.601 54.000 0.256 0.000 0.953 159 D CB 1.057 41.970 40.800 0.189 0.000 1.476 159 D HN 0.406 nan 8.370 nan 0.000 0.585 160 A N 3.912 126.857 122.820 0.208 0.000 2.450 160 A HA 0.505 4.826 4.320 0.001 0.000 0.255 160 A C -0.102 177.614 177.584 0.221 0.000 1.096 160 A CA -0.150 52.012 52.037 0.210 0.000 0.778 160 A CB 0.182 19.270 19.000 0.148 0.000 1.031 160 A HN 0.623 nan 8.150 nan 0.000 0.494 161 L N 2.735 124.133 121.223 0.291 0.000 2.257 161 L HA 0.231 4.572 4.340 0.001 0.000 0.290 161 L C -0.201 176.799 176.870 0.216 0.000 1.044 161 L CA -0.701 54.277 54.840 0.231 0.000 0.810 161 L CB 1.175 43.367 42.059 0.222 0.000 1.193 161 L HN 0.688 nan 8.230 nan 0.000 0.425 162 D N 4.149 124.636 120.400 0.145 0.000 2.374 162 D HA 0.117 4.757 4.640 0.001 0.000 0.240 162 D C 0.930 177.257 176.300 0.045 0.000 1.229 162 D CA -0.034 54.040 54.000 0.124 0.000 0.895 162 D CB 0.922 41.783 40.800 0.102 0.000 1.046 162 D HN 0.423 nan 8.370 nan 0.000 0.498 163 L N 2.727 123.948 121.223 -0.003 0.000 2.551 163 L HA 0.101 4.441 4.340 0.001 0.000 0.228 163 L C 2.224 179.034 176.870 -0.100 0.000 1.153 163 L CA 0.507 55.281 54.840 -0.110 0.000 0.851 163 L CB 0.005 41.919 42.059 -0.240 0.000 0.959 163 L HN 0.444 nan 8.230 nan 0.000 0.451 164 G N -1.186 107.580 108.800 -0.058 0.000 2.650 164 G HA2 -0.162 3.799 3.960 0.001 0.000 0.214 164 G HA3 -0.162 3.799 3.960 0.001 0.000 0.214 164 G C 0.429 175.322 174.900 -0.013 0.000 1.136 164 G CA -0.086 44.994 45.100 -0.032 0.000 0.789 164 G HN 0.214 nan 8.290 nan 0.000 0.536 165 D N 0.144 120.540 120.400 -0.005 0.000 2.339 165 D HA 0.188 4.829 4.640 0.001 0.000 0.241 165 D C 1.587 177.877 176.300 -0.017 0.000 1.183 165 D CA -0.591 53.409 54.000 -0.001 0.000 0.859 165 D CB 1.252 42.061 40.800 0.015 0.000 1.067 165 D HN -0.048 nan 8.370 nan 0.000 0.484 166 R N 3.246 123.735 120.500 -0.019 0.000 2.096 166 R HA -0.111 4.230 4.340 0.001 0.000 0.240 166 R C 2.039 178.325 176.300 -0.024 0.000 1.139 166 R CA 2.191 58.274 56.100 -0.029 0.000 0.952 166 R CB -0.880 29.405 30.300 -0.026 0.000 0.854 166 R HN 0.557 nan 8.270 nan 0.000 0.436 167 G N -0.773 108.020 108.800 -0.011 0.000 2.440 167 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 167 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 167 G C 1.427 176.326 174.900 -0.001 0.000 1.154 167 G CA 1.039 46.138 45.100 -0.002 0.000 0.767 167 G HN 0.263 nan 8.290 nan 0.000 0.552 168 V N 0.643 120.554 119.914 -0.005 0.000 2.358 168 V HA -0.093 4.028 4.120 0.001 0.000 0.246 168 V C 2.648 178.716 176.094 -0.043 0.000 1.047 168 V CA 1.481 63.776 62.300 -0.009 0.000 1.035 168 V CB -0.437 31.390 31.823 0.007 0.000 0.658 168 V HN 0.347 nan 8.190 nan 0.000 0.452 169 L N 1.483 122.671 121.223 -0.057 0.000 2.042 169 L HA -0.169 4.172 4.340 0.001 0.000 0.210 169 L C 2.587 179.431 176.870 -0.043 0.000 1.076 169 L CA 2.883 57.669 54.840 -0.089 0.000 0.749 169 L CB -0.976 41.026 42.059 -0.094 0.000 0.893 169 L HN 0.331 nan 8.230 nan 0.000 0.432 170 K N -0.539 119.855 120.400 -0.010 0.000 2.148 170 K HA -0.145 4.176 4.320 0.001 0.000 0.204 170 K C 1.956 178.611 176.600 0.091 0.000 1.050 170 K CA 1.605 57.927 56.287 0.059 0.000 0.942 170 K CB -0.903 31.616 32.500 0.032 0.000 0.724 170 K HN 0.671 nan 8.250 nan 0.000 0.446 171 E N -0.252 119.964 120.200 0.026 0.000 2.077 171 E HA -0.141 4.210 4.350 0.001 0.000 0.193 171 E C 2.088 178.665 176.600 -0.038 0.000 0.989 171 E CA 1.256 57.662 56.400 0.010 0.000 0.800 171 E CB -0.130 29.573 29.700 0.005 0.000 0.746 171 E HN 0.390 nan 8.360 nan 0.000 0.452 172 L N 0.416 121.572 121.223 -0.112 0.000 2.027 172 L HA -0.187 4.153 4.340 0.001 0.000 0.206 172 L C 2.305 179.055 176.870 -0.201 0.000 1.074 172 L CA 1.658 56.340 54.840 -0.262 0.000 0.745 172 L CB -0.744 41.024 42.059 -0.484 0.000 0.898 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 Y N 0.172 120.356 120.300 -0.193 0.000 2.151 173 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 173 Y C 2.303 178.170 175.900 -0.055 0.000 1.166 173 Y CA 2.567 60.597 58.100 -0.117 0.000 1.163 173 Y CB -0.909 37.508 38.460 -0.071 0.000 0.974 173 Y HN 0.243 nan 8.280 nan 0.000 0.511 174 T N 1.328 115.783 114.554 -0.165 0.000 2.737 174 T HA -0.188 4.162 4.350 0.001 0.000 0.265 174 T C 1.805 176.406 174.700 -0.165 0.000 1.038 174 T CA 1.429 63.413 62.100 -0.192 0.000 1.144 174 T CB -0.731 68.141 68.868 0.005 0.000 0.866 174 T HN 0.375 nan 8.240 nan 0.000 0.434 175 L N 1.050 122.214 121.223 -0.098 0.000 1.990 175 L HA -0.063 4.278 4.340 0.001 0.000 0.213 175 L C 2.157 178.983 176.870 -0.074 0.000 1.072 175 L CA 1.754 56.565 54.840 -0.048 0.000 0.755 175 L CB -0.651 41.397 42.059 -0.018 0.000 0.889 175 L HN 0.250 nan 8.230 nan 0.000 0.432 176 L N -0.424 120.719 121.223 -0.133 0.000 2.072 176 L HA -0.192 4.149 4.340 0.001 0.000 0.205 176 L C 2.518 179.389 176.870 0.000 0.000 1.079 176 L CA 1.526 56.332 54.840 -0.057 0.000 0.752 176 L CB -1.035 40.911 42.059 -0.188 0.000 0.906 176 L HN 0.515 nan 8.230 nan 0.000 0.436 177 N N 0.774 119.348 118.700 -0.210 0.000 2.137 177 N HA -0.244 4.497 4.740 0.001 0.000 0.190 177 N C 1.510 176.967 175.510 -0.087 0.000 1.017 177 N CA 1.782 54.702 53.050 -0.217 0.000 0.859 177 N CB 0.142 38.275 38.487 -0.591 0.000 1.002 177 N HN 0.502 nan 8.380 nan 0.000 0.428 178 E N -1.053 119.087 120.200 -0.099 0.000 2.364 178 E HA 0.133 4.484 4.350 0.001 0.000 0.196 178 E C 0.502 177.051 176.600 -0.085 0.000 0.990 178 E CA 0.210 56.560 56.400 -0.083 0.000 0.886 178 E CB 0.326 29.968 29.700 -0.097 0.000 0.866 178 E HN 0.416 nan 8.360 nan 0.000 0.493 179 N N -0.735 117.942 118.700 -0.039 0.000 2.118 179 N HA 0.015 4.756 4.740 0.001 0.000 0.226 179 N C -0.264 175.321 175.510 0.125 0.000 1.305 179 N CA -0.052 52.981 53.050 -0.029 0.000 0.890 179 N CB 0.802 39.217 38.487 -0.120 0.000 1.118 179 N HN 0.008 nan 8.380 nan 0.000 0.511 180 Y N 2.129 122.451 120.300 0.037 0.000 2.561 180 Y HA 0.230 4.781 4.550 0.001 0.000 0.422 180 Y C 0.850 176.802 175.900 0.087 0.000 1.402 180 Y CA -0.555 57.617 58.100 0.121 0.000 1.876 180 Y CB 0.128 38.738 38.460 0.249 0.000 1.768 180 Y HN -0.346 nan 8.280 nan 0.000 0.631 181 V N 2.745 122.404 119.914 -0.425 0.000 2.540 181 V HA 0.034 4.154 4.120 0.001 0.000 0.297 181 V C -0.311 175.560 176.094 -0.372 0.000 1.024 181 V CA 0.128 62.154 62.300 -0.456 0.000 1.105 181 V CB -0.099 31.394 31.823 -0.550 0.000 0.938 181 V HN 0.553 nan 8.190 nan 0.000 0.482 182 E N 2.949 122.987 120.200 -0.269 0.000 2.235 182 E HA 0.336 4.686 4.350 0.001 0.000 0.265 182 E C -0.635 175.840 176.600 -0.208 0.000 0.940 182 E CA -0.844 55.427 56.400 -0.215 0.000 0.819 182 E CB 1.345 30.970 29.700 -0.126 0.000 1.206 182 E HN 0.861 nan 8.360 nan 0.000 0.409 183 D N 0.537 120.848 120.400 -0.148 0.000 2.371 183 D HA -0.077 4.564 4.640 0.001 0.000 0.242 183 D C 0.219 176.472 176.300 -0.078 0.000 1.218 183 D CA -0.069 53.870 54.000 -0.101 0.000 0.945 183 D CB 0.611 41.397 40.800 -0.024 0.000 1.137 183 D HN 0.225 nan 8.370 nan 0.000 0.464 184 D N -0.696 119.666 120.400 -0.063 0.000 2.190 184 D HA -0.153 4.487 4.640 0.001 0.000 0.200 184 D C 0.772 177.037 176.300 -0.057 0.000 0.992 184 D CA 1.458 55.427 54.000 -0.052 0.000 0.854 184 D CB -0.189 40.586 40.800 -0.042 0.000 0.936 184 D HN 0.490 nan 8.370 nan 0.000 0.462 185 D N -0.499 119.863 120.400 -0.063 0.000 2.339 185 D HA 0.087 4.728 4.640 0.001 0.000 0.217 185 D C 0.171 176.415 176.300 -0.095 0.000 1.050 185 D CA -0.020 53.936 54.000 -0.074 0.000 0.856 185 D CB -0.501 40.255 40.800 -0.074 0.000 0.922 185 D HN 0.345 nan 8.370 nan 0.000 0.518 186 N N -0.407 118.237 118.700 -0.094 0.000 2.725 186 N HA -0.220 4.521 4.740 0.001 0.000 0.251 186 N C 0.603 176.006 175.510 -0.178 0.000 1.031 186 N CA 0.430 53.412 53.050 -0.114 0.000 0.720 186 N CB -0.798 37.632 38.487 -0.095 0.000 0.930 186 N HN 0.279 nan 8.380 nan 0.000 0.543 187 M N -1.594 117.857 119.600 -0.249 0.000 2.449 187 M HA 0.239 4.720 4.480 0.001 0.000 0.262 187 M C -0.500 175.282 176.300 -0.863 0.000 1.152 187 M CA 0.682 55.641 55.300 -0.569 0.000 1.104 187 M CB 0.550 32.725 32.600 -0.709 0.000 1.416 187 M HN 0.019 nan 8.290 nan 0.000 0.519 188 F N 0.134 120.046 119.950 -0.063 0.000 2.569 188 F HA 0.571 5.098 4.527 0.001 0.000 0.312 188 F C -0.240 175.498 175.800 -0.103 0.000 1.109 188 F CA -0.952 57.022 58.000 -0.044 0.000 0.919 188 F CB 1.500 40.505 39.000 0.008 0.000 1.211 188 F HN -0.181 nan 8.300 nan 0.000 0.446 189 R N 2.577 123.139 120.500 0.104 0.000 2.621 189 R HA 0.537 4.877 4.340 0.001 0.000 0.292 189 R C -1.144 175.229 176.300 0.122 0.000 0.969 189 R CA -0.744 55.362 56.100 0.011 0.000 0.887 189 R CB 1.316 31.631 30.300 0.024 0.000 1.180 189 R HN 0.662 nan 8.270 nan 0.000 0.450 190 F N 2.050 122.076 119.950 0.126 0.000 2.629 190 F HA -0.099 4.429 4.527 0.001 0.000 0.377 190 F C 1.024 176.884 175.800 0.099 0.000 1.101 190 F CA 0.342 58.390 58.000 0.080 0.000 1.301 190 F CB 0.535 39.645 39.000 0.183 0.000 1.062 190 F HN 0.492 nan 8.300 nan 0.000 0.583 191 D N 4.086 124.608 120.400 0.204 0.000 2.517 191 D HA 0.153 4.793 4.640 0.001 0.000 0.301 191 D C -0.992 175.365 176.300 0.095 0.000 1.202 191 D CA -0.418 53.678 54.000 0.159 0.000 0.910 191 D CB -0.260 40.632 40.800 0.153 0.000 1.021 191 D HN 0.184 nan 8.370 nan 0.000 0.499 192 Y N 1.033 121.388 120.300 0.091 0.000 2.632 192 Y HA 0.084 4.635 4.550 0.001 0.000 0.329 192 Y C 1.658 177.678 175.900 0.200 0.000 1.174 192 Y CA -0.092 58.004 58.100 -0.005 0.000 1.469 192 Y CB 0.565 39.009 38.460 -0.027 0.000 1.242 192 Y HN 0.167 nan 8.280 nan 0.000 0.540 193 S N 3.883 119.762 115.700 0.299 0.000 2.614 193 S HA 0.237 4.707 4.470 0.001 0.000 0.265 193 S C -1.925 172.783 174.600 0.182 0.000 1.303 193 S CA -1.258 57.071 58.200 0.214 0.000 1.000 193 S CB 1.510 64.786 63.200 0.126 0.000 0.935 193 S HN 0.409 nan 8.310 nan 0.000 0.551 194 P HA -0.086 nan 4.420 nan 0.000 0.215 194 P C 1.016 178.326 177.300 0.017 0.000 1.153 194 P CA 1.304 64.382 63.100 -0.038 0.000 0.853 194 P CB -0.015 31.592 31.700 -0.156 0.000 0.788 195 E N -1.507 118.713 120.200 0.033 0.000 2.106 195 E HA -0.148 4.203 4.350 0.001 0.000 0.192 195 E C 1.772 178.453 176.600 0.135 0.000 0.984 195 E CA 0.888 57.316 56.400 0.047 0.000 0.806 195 E CB -1.194 28.515 29.700 0.016 0.000 0.750 195 E HN 0.254 nan 8.360 nan 0.000 0.458 196 F N 0.699 120.703 119.950 0.090 0.000 2.102 196 F HA -0.154 4.373 4.527 0.001 0.000 0.298 196 F C 1.754 177.699 175.800 0.242 0.000 1.105 196 F CA 1.178 59.311 58.000 0.222 0.000 1.239 196 F CB 0.013 39.178 39.000 0.274 0.000 0.991 196 F HN -0.041 nan 8.300 nan 0.000 0.474 197 L N -0.173 121.265 121.223 0.359 0.000 2.046 197 L HA -0.265 4.075 4.340 0.001 0.000 0.208 197 L C 2.430 179.262 176.870 -0.063 0.000 1.077 197 L CA 1.149 56.012 54.840 0.038 0.000 0.747 197 L CB -0.796 41.152 42.059 -0.185 0.000 0.896 197 L HN 0.240 nan 8.230 nan 0.000 0.432 198 L N -1.574 119.625 121.223 -0.039 0.000 2.042 198 L HA -0.256 4.084 4.340 0.001 0.000 0.210 198 L C 2.458 179.325 176.870 -0.006 0.000 1.076 198 L CA 1.528 56.316 54.840 -0.088 0.000 0.749 198 L CB -0.573 41.443 42.059 -0.071 0.000 0.893 198 L HN 0.429 nan 8.230 nan 0.000 0.432 199 W N 0.721 121.931 121.300 -0.149 0.000 2.358 199 W HA -0.211 4.450 4.660 0.001 0.000 0.303 199 W C 2.442 178.954 176.519 -0.012 0.000 1.208 199 W CA 1.692 58.933 57.345 -0.174 0.000 1.274 199 W CB -0.173 29.053 29.460 -0.389 0.000 1.138 199 W HN 0.085 nan 8.180 nan 0.000 0.515 200 A N -0.429 122.367 122.820 -0.039 0.000 1.968 200 A HA -0.004 4.316 4.320 0.001 0.000 0.217 200 A C 1.954 179.621 177.584 0.138 0.000 1.169 200 A CA 1.519 53.577 52.037 0.034 0.000 0.638 200 A CB -0.588 18.606 19.000 0.323 0.000 0.812 200 A HN 0.378 nan 8.150 nan 0.000 0.446 201 L N -2.133 119.093 121.223 0.005 0.000 2.638 201 L HA 0.232 4.573 4.340 0.001 0.000 0.232 201 L C 1.100 177.959 176.870 -0.019 0.000 1.099 201 L CA 0.075 54.922 54.840 0.011 0.000 0.883 201 L CB 0.303 42.200 42.059 -0.271 0.000 1.136 201 L HN 0.138 nan 8.230 nan 0.000 0.492 202 R N 0.774 121.129 120.500 -0.241 0.000 2.989 202 R HA 0.242 4.582 4.340 0.001 0.000 0.340 202 R C -2.380 173.677 176.300 -0.404 0.000 1.205 202 R CA -1.419 54.350 56.100 -0.552 0.000 1.235 202 R CB 0.485 30.210 30.300 -0.957 0.000 1.394 202 R HN 0.049 nan 8.270 nan 0.000 0.598 203 P HA 0.191 nan 4.420 nan 0.000 0.275 203 P C -2.617 174.511 177.300 -0.286 0.000 1.266 203 P CA -1.701 60.832 63.100 -0.945 0.000 0.793 203 P CB 0.010 31.346 31.700 -0.606 0.000 1.074 204 P HA 0.030 nan 4.420 nan 0.000 0.261 204 P C 0.997 178.285 177.300 -0.019 0.000 1.183 204 P CA 1.678 64.716 63.100 -0.103 0.000 0.761 204 P CB -0.493 31.147 31.700 -0.101 0.000 0.785 205 G N 2.249 111.004 108.800 -0.075 0.000 2.176 205 G HA2 -0.176 3.785 3.960 0.001 0.000 0.253 205 G HA3 -0.176 3.785 3.960 0.001 0.000 0.253 205 G C 0.110 174.927 174.900 -0.137 0.000 0.979 205 G CA -0.186 44.841 45.100 -0.122 0.000 0.641 205 G HN 0.667 nan 8.290 nan 0.000 0.530 206 W N 0.520 121.774 121.300 -0.077 0.000 2.209 206 W HA 0.542 5.203 4.660 0.002 0.000 0.344 206 W C -0.442 175.945 176.519 -0.220 0.000 1.285 206 W CA -0.396 56.914 57.345 -0.058 0.000 1.267 206 W CB 0.170 29.631 29.460 0.003 0.000 1.167 206 W HN 0.170 nan 8.180 nan 0.000 0.574 207 L N 4.931 126.033 121.223 -0.201 0.000 2.386 207 L HA 0.221 4.562 4.340 0.001 0.000 0.271 207 L C -1.068 175.630 176.870 -0.285 0.000 0.993 207 L CA -2.272 52.220 54.840 -0.579 0.000 0.819 207 L CB 2.569 43.955 42.059 -1.122 0.000 1.294 207 L HN 0.149 nan 8.230 nan 0.000 0.414 208 P HA -0.166 nan 4.420 nan 0.000 0.218 208 P C 0.949 178.227 177.300 -0.037 0.000 1.149 208 P CA 1.032 64.154 63.100 0.037 0.000 0.817 208 P CB 0.390 32.140 31.700 0.083 0.000 0.785 209 Q N -1.810 117.912 119.800 -0.129 0.000 2.364 209 Q HA -0.098 4.242 4.340 0.001 0.000 0.207 209 Q C 1.345 177.426 176.000 0.134 0.000 0.970 209 Q CA 0.907 56.690 55.803 -0.034 0.000 0.888 209 Q CB -0.323 28.357 28.738 -0.096 0.000 0.951 209 Q HN 0.431 nan 8.270 nan 0.000 0.469 210 W N 0.159 121.383 121.300 -0.126 0.000 3.290 210 W HA 0.066 4.727 4.660 0.001 0.000 0.287 210 W C 0.070 176.590 176.519 0.001 0.000 1.288 210 W CA -0.308 56.975 57.345 -0.104 0.000 1.725 210 W CB 0.005 29.411 29.460 -0.090 0.000 1.103 210 W HN 0.072 nan 8.180 nan 0.000 0.670 211 H N -0.158 119.066 119.070 0.256 0.000 2.741 211 H HA 0.177 4.734 4.556 0.001 0.000 0.261 211 H C -0.025 175.404 175.328 0.169 0.000 1.365 211 H CA -1.123 55.069 56.048 0.240 0.000 1.266 211 H CB 0.450 30.427 29.762 0.358 0.000 1.485 211 H HN -0.249 nan 8.280 nan 0.000 0.529 212 C N 3.768 123.036 119.300 -0.054 0.000 2.203 212 C HA 0.685 5.145 4.460 0.001 0.000 0.325 212 C C 1.070 176.132 174.990 0.121 0.000 1.156 212 C CA -0.349 58.678 59.018 0.015 0.000 1.597 212 C CB -1.541 26.139 27.740 -0.100 0.000 2.148 212 C HN 0.868 nan 8.230 nan 0.000 0.472 213 G N 4.240 113.258 108.800 0.364 0.000 2.437 213 G HA2 0.609 4.570 3.960 0.001 0.000 0.319 213 G HA3 0.609 4.570 3.960 0.001 0.000 0.319 213 G C -1.056 174.061 174.900 0.362 0.000 1.158 213 G CA -0.242 45.112 45.100 0.424 0.000 0.899 213 G HN 0.700 nan 8.290 nan 0.000 0.502 214 V N 1.479 121.535 119.914 0.237 0.000 2.448 214 V HA 0.553 4.673 4.120 0.001 0.000 0.295 214 V C 0.060 176.217 176.094 0.104 0.000 1.025 214 V CA -0.731 61.617 62.300 0.079 0.000 0.859 214 V CB 1.531 33.301 31.823 -0.088 0.000 0.988 214 V HN 0.772 nan 8.190 nan 0.000 0.431 215 R N 2.477 123.039 120.500 0.103 0.000 2.803 215 R HA 0.695 5.036 4.340 0.001 0.000 0.276 215 R C -1.184 175.204 176.300 0.147 0.000 0.978 215 R CA -0.936 55.234 56.100 0.117 0.000 0.939 215 R CB 2.456 32.810 30.300 0.089 0.000 1.179 215 R HN 0.491 nan 8.270 nan 0.000 0.472 216 V N 2.671 122.654 119.914 0.115 0.000 2.585 216 V HA -0.058 4.062 4.120 0.001 0.000 0.296 216 V C 1.633 177.677 176.094 -0.084 0.000 1.035 216 V CA 0.188 62.469 62.300 -0.031 0.000 1.084 216 V CB 1.316 33.104 31.823 -0.058 0.000 0.953 216 V HN 0.672 nan 8.190 nan 0.000 0.483 217 V N 4.213 124.025 119.914 -0.170 0.000 2.287 217 V HA -0.211 3.910 4.120 0.001 0.000 0.248 217 V C 2.372 178.415 176.094 -0.084 0.000 1.053 217 V CA 2.602 64.835 62.300 -0.112 0.000 1.027 217 V CB -0.500 31.241 31.823 -0.136 0.000 0.646 217 V HN 1.120 nan 8.190 nan 0.000 0.447 218 S N 0.508 116.144 115.700 -0.108 0.000 2.377 218 S HA -0.130 4.340 4.470 0.001 0.000 0.223 218 S C 1.999 176.567 174.600 -0.052 0.000 1.030 218 S CA 1.344 59.499 58.200 -0.076 0.000 0.970 218 S CB -0.431 62.717 63.200 -0.087 0.000 0.830 218 S HN 0.692 nan 8.310 nan 0.000 0.473 219 S N 0.537 116.204 115.700 -0.054 0.000 2.503 219 S HA 0.265 4.735 4.470 0.001 0.000 0.215 219 S C 0.895 175.486 174.600 -0.014 0.000 1.003 219 S CA -0.081 58.100 58.200 -0.032 0.000 0.910 219 S CB -0.217 62.961 63.200 -0.036 0.000 0.790 219 S HN 0.331 nan 8.310 nan 0.000 0.514 220 R N 0.444 120.937 120.500 -0.011 0.000 3.994 220 R HA -0.130 4.211 4.340 0.001 0.000 0.403 220 R C 0.008 176.323 176.300 0.026 0.000 1.126 220 R CA 1.209 57.316 56.100 0.013 0.000 1.143 220 R CB -2.479 27.831 30.300 0.018 0.000 1.695 220 R HN 0.729 nan 8.270 nan 0.000 0.555 221 K N 1.726 122.136 120.400 0.017 0.000 2.484 221 K HA 0.039 4.359 4.320 0.001 0.000 0.280 221 K C 0.082 176.714 176.600 0.053 0.000 1.013 221 K CA -0.090 56.212 56.287 0.025 0.000 1.029 221 K CB 0.255 32.754 32.500 -0.002 0.000 0.902 221 K HN 0.055 nan 8.250 nan 0.000 0.481 222 L N 6.432 127.693 121.223 0.063 0.000 2.361 222 L HA 0.045 4.386 4.340 0.001 0.000 0.278 222 L C 0.352 177.287 176.870 0.108 0.000 1.113 222 L CA 0.410 55.303 54.840 0.089 0.000 0.849 222 L CB 1.210 43.313 42.059 0.074 0.000 1.155 222 L HN 0.589 nan 8.230 nan 0.000 0.452 223 V N 1.755 121.737 119.914 0.115 0.000 3.382 223 V HA 0.730 4.850 4.120 0.001 0.000 0.296 223 V C 0.396 176.554 176.094 0.106 0.000 1.529 223 V CA 0.363 62.735 62.300 0.120 0.000 1.048 223 V CB -0.080 31.773 31.823 0.051 0.000 0.878 223 V HN 0.830 nan 8.190 nan 0.000 0.442 224 G N -0.260 108.613 108.800 0.121 0.000 2.720 224 G HA2 0.667 4.627 3.960 0.001 0.000 0.295 224 G HA3 0.667 4.627 3.960 0.001 0.000 0.295 224 G C -2.184 172.882 174.900 0.278 0.000 1.437 224 G CA -0.666 44.515 45.100 0.135 0.000 0.886 224 G HN 0.292 nan 8.290 nan 0.000 0.509 225 F N 0.460 120.460 119.950 0.083 0.000 2.678 225 F HA 0.825 5.352 4.527 0.001 0.000 0.308 225 F C -1.416 174.452 175.800 0.113 0.000 1.118 225 F CA -0.977 57.082 58.000 0.099 0.000 0.959 225 F CB 1.943 40.973 39.000 0.050 0.000 1.305 225 F HN 0.587 nan 8.300 nan 0.000 0.443 226 I N 3.014 123.153 120.570 -0.717 0.000 2.918 226 I HA 0.656 4.827 4.170 0.001 0.000 0.301 226 I C -1.669 173.949 176.117 -0.832 0.000 1.312 226 I CA -0.252 60.735 61.300 -0.521 0.000 1.007 226 I CB 2.253 40.122 38.000 -0.218 0.000 1.281 226 I HN 0.748 nan 8.210 nan 0.000 0.440 227 S N 4.981 120.462 115.700 -0.364 0.000 2.569 227 S HA 0.955 5.426 4.470 0.001 0.000 0.280 227 S C -1.052 173.532 174.600 -0.027 0.000 1.111 227 S CA -0.543 57.584 58.200 -0.122 0.000 0.887 227 S CB 2.020 65.339 63.200 0.198 0.000 1.095 227 S HN 0.948 nan 8.310 nan 0.000 0.476 228 A N 1.940 124.767 122.820 0.012 0.000 2.371 228 A HA 0.859 5.179 4.320 0.001 0.000 0.311 228 A C -0.372 177.320 177.584 0.180 0.000 1.068 228 A CA -1.046 50.917 52.037 -0.123 0.000 0.744 228 A CB 0.681 19.260 19.000 -0.702 0.000 1.239 228 A HN 1.449 nan 8.150 nan 0.000 0.435 229 I N -0.220 120.453 120.570 0.173 0.000 2.689 229 I HA 0.731 4.901 4.170 0.001 0.000 0.299 229 I C -2.807 173.468 176.117 0.264 0.000 1.059 229 I CA -2.900 58.609 61.300 0.348 0.000 1.055 229 I CB 2.754 40.966 38.000 0.354 0.000 1.243 229 I HN 0.323 nan 8.210 nan 0.000 0.425 230 P HA 0.386 nan 4.420 nan 0.000 0.275 230 P C -0.998 176.432 177.300 0.215 0.000 1.228 230 P CA -0.111 63.164 63.100 0.293 0.000 0.786 230 P CB 1.478 33.376 31.700 0.331 0.000 0.927 231 A N 2.676 125.590 122.820 0.157 0.000 2.488 231 A HA 0.420 4.740 4.320 0.001 0.000 0.295 231 A C -0.721 176.928 177.584 0.108 0.000 1.045 231 A CA -0.748 51.375 52.037 0.144 0.000 0.703 231 A CB 0.914 19.988 19.000 0.123 0.000 1.271 231 A HN 0.468 nan 8.150 nan 0.000 0.400 232 N N 1.980 120.745 118.700 0.108 0.000 2.458 232 N HA 0.412 5.152 4.740 0.001 0.000 0.270 232 N C -0.839 174.718 175.510 0.079 0.000 1.102 232 N CA 0.074 53.174 53.050 0.084 0.000 0.967 232 N CB 1.155 39.693 38.487 0.085 0.000 1.078 232 N HN 0.483 nan 8.380 nan 0.000 0.471 233 I N 1.689 122.291 120.570 0.053 0.000 2.465 233 I HA 0.148 4.318 4.170 0.001 0.000 0.291 233 I C 0.266 176.420 176.117 0.061 0.000 1.014 233 I CA -0.502 60.827 61.300 0.048 0.000 1.093 233 I CB 1.553 39.556 38.000 0.005 0.000 1.267 233 I HN 0.382 nan 8.210 nan 0.000 0.431 234 H N 6.676 125.734 119.070 -0.020 0.000 2.594 234 H HA 0.418 4.975 4.556 0.001 0.000 0.304 234 H C -1.304 174.001 175.328 -0.037 0.000 1.068 234 H CA -0.607 55.429 56.048 -0.021 0.000 1.308 234 H CB 1.743 31.514 29.762 0.015 0.000 1.409 234 H HN 0.447 nan 8.280 nan 0.000 0.460 235 I N 7.014 127.405 120.570 -0.297 0.000 2.411 235 I HA 0.120 4.291 4.170 0.001 0.000 0.284 235 I C -0.850 175.173 176.117 -0.157 0.000 1.012 235 I CA -0.006 61.145 61.300 -0.248 0.000 1.119 235 I CB -0.284 37.616 38.000 -0.167 0.000 1.261 235 I HN 0.782 nan 8.210 nan 0.000 0.448 236 Y N 3.854 124.044 120.300 -0.184 0.000 2.831 236 Y HA -0.416 4.134 4.550 0.001 0.000 0.469 236 Y C 1.132 176.848 175.900 -0.307 0.000 1.152 236 Y CA 1.879 59.877 58.100 -0.170 0.000 2.680 236 Y CB -1.166 37.270 38.460 -0.040 0.000 1.183 236 Y HN 0.560 nan 8.280 nan 0.000 0.623 237 D N 0.525 120.961 120.400 0.060 0.000 2.319 237 D HA 0.166 4.807 4.640 0.001 0.000 0.230 237 D C -0.246 176.130 176.300 0.127 0.000 1.094 237 D CA 0.866 54.910 54.000 0.073 0.000 0.856 237 D CB -0.113 40.705 40.800 0.030 0.000 0.915 237 D HN 0.244 nan 8.370 nan 0.000 0.517 238 T N 0.292 114.891 114.554 0.075 0.000 2.861 238 T HA 0.255 4.606 4.350 0.001 0.000 0.287 238 T C -0.391 174.370 174.700 0.102 0.000 1.003 238 T CA -0.712 61.459 62.100 0.118 0.000 0.977 238 T CB 2.764 71.730 68.868 0.162 0.000 0.996 238 T HN -0.096 nan 8.240 nan 0.000 0.448 239 E N 2.641 122.933 120.200 0.152 0.000 2.151 239 E HA 0.386 4.737 4.350 0.001 0.000 0.275 239 E C -0.884 175.712 176.600 -0.007 0.000 0.936 239 E CA -0.833 55.635 56.400 0.114 0.000 0.777 239 E CB 0.507 30.285 29.700 0.130 0.000 1.108 239 E HN 0.260 nan 8.360 nan 0.000 0.401 240 K N 3.104 123.459 120.400 -0.075 0.000 2.371 240 K HA 0.286 4.606 4.320 0.001 0.000 0.251 240 K C -0.849 175.742 176.600 -0.014 0.000 0.934 240 K CA -1.067 55.168 56.287 -0.087 0.000 0.798 240 K CB 1.847 34.195 32.500 -0.253 0.000 1.204 240 K HN 0.290 nan 8.250 nan 0.000 0.427 241 K N 3.010 123.429 120.400 0.033 0.000 2.349 241 K HA 0.282 4.603 4.320 0.001 0.000 0.288 241 K C -0.328 176.309 176.600 0.061 0.000 1.058 241 K CA 0.452 56.776 56.287 0.061 0.000 0.953 241 K CB 0.380 32.929 32.500 0.083 0.000 0.997 241 K HN 0.531 nan 8.250 nan 0.000 0.477 242 M N 2.818 122.452 119.600 0.057 0.000 2.791 242 M HA 0.461 4.942 4.480 0.001 0.000 0.286 242 M C -0.803 175.512 176.300 0.024 0.000 1.238 242 M CA -1.478 53.850 55.300 0.047 0.000 0.762 242 M CB 1.951 34.578 32.600 0.045 0.000 1.758 242 M HN 0.364 nan 8.290 nan 0.000 0.447 243 V N -1.716 118.178 119.914 -0.034 0.000 2.815 243 V HA 0.614 4.735 4.120 0.001 0.000 0.314 243 V C -0.986 175.097 176.094 -0.018 0.000 1.064 243 V CA -0.760 61.482 62.300 -0.098 0.000 0.952 243 V CB 1.796 33.387 31.823 -0.387 0.000 1.020 243 V HN 0.835 nan 8.190 nan 0.000 0.439 244 E N 3.238 123.445 120.200 0.011 0.000 2.156 244 E HA 0.525 4.876 4.350 0.001 0.000 0.279 244 E C -1.071 175.541 176.600 0.020 0.000 0.965 244 E CA -0.689 55.740 56.400 0.050 0.000 0.789 244 E CB 1.918 31.657 29.700 0.064 0.000 1.098 244 E HN 0.528 nan 8.360 nan 0.000 0.397 245 I N 3.021 123.612 120.570 0.035 0.000 2.353 245 I HA 0.362 4.532 4.170 0.001 0.000 0.293 245 I C 0.072 176.200 176.117 0.018 0.000 0.992 245 I CA -0.409 60.881 61.300 -0.017 0.000 1.268 245 I CB 0.859 38.798 38.000 -0.102 0.000 1.387 245 I HN 0.526 nan 8.210 nan 0.000 0.478 246 N N 4.029 122.738 118.700 0.014 0.000 2.825 246 N HA 0.442 5.182 4.740 0.001 0.000 0.253 246 N C -0.401 175.154 175.510 0.074 0.000 1.426 246 N CA -0.491 52.518 53.050 -0.069 0.000 0.851 246 N CB 1.478 39.810 38.487 -0.258 0.000 1.470 246 N HN 0.453 nan 8.380 nan 0.000 0.517 247 F N -1.359 118.684 119.950 0.155 0.000 3.057 247 F HA -0.250 4.278 4.527 0.001 0.000 0.287 247 F C 0.325 176.255 175.800 0.218 0.000 0.834 247 F CA -0.106 57.925 58.000 0.052 0.000 1.147 247 F CB -1.207 37.796 39.000 0.005 0.000 1.245 247 F HN 0.323 nan 8.300 nan 0.000 0.509 248 L N 1.554 122.975 121.223 0.331 0.000 2.534 248 L HA 0.399 4.739 4.340 0.001 0.000 0.271 248 L C 0.037 177.127 176.870 0.367 0.000 1.178 248 L CA -0.099 54.887 54.840 0.243 0.000 0.907 248 L CB 0.782 42.920 42.059 0.130 0.000 1.164 248 L HN 0.370 nan 8.230 nan 0.000 0.482 249 C N 5.421 124.901 119.300 0.300 0.000 2.752 249 C HA 0.708 5.168 4.460 0.001 0.000 0.360 249 C C -0.933 174.167 174.990 0.184 0.000 1.081 249 C CA -0.608 58.591 59.018 0.302 0.000 1.272 249 C CB 1.041 29.000 27.740 0.364 0.000 1.754 249 C HN 0.688 nan 8.230 nan 0.000 0.483 250 V N 6.214 126.202 119.914 0.123 0.000 2.495 250 V HA 0.429 4.549 4.120 0.001 0.000 0.298 250 V C 0.318 176.464 176.094 0.086 0.000 1.031 250 V CA -0.456 61.887 62.300 0.071 0.000 0.871 250 V CB 1.417 33.243 31.823 0.004 0.000 0.988 250 V HN 0.934 nan 8.190 nan 0.000 0.432 251 H N 3.534 122.609 119.070 0.009 0.000 3.038 251 H HA 0.030 4.586 4.556 0.001 0.000 0.338 251 H C 1.143 176.474 175.328 0.006 0.000 1.041 251 H CA 0.955 57.012 56.048 0.016 0.000 1.394 251 H CB 0.851 30.621 29.762 0.014 0.000 1.357 251 H HN 0.654 nan 8.280 nan 0.000 0.600 252 K N 2.887 123.203 120.400 -0.140 0.000 2.113 252 K HA -0.177 4.143 4.320 0.001 0.000 0.208 252 K C 1.840 178.511 176.600 0.118 0.000 1.047 252 K CA 2.005 58.282 56.287 -0.017 0.000 0.928 252 K CB 0.073 32.517 32.500 -0.094 0.000 0.716 252 K HN 0.609 nan 8.250 nan 0.000 0.446 253 K N 0.492 121.079 120.400 0.312 0.000 2.487 253 K HA 0.001 4.322 4.320 0.001 0.000 0.192 253 K C 1.386 178.051 176.600 0.109 0.000 1.027 253 K CA 0.571 56.966 56.287 0.179 0.000 1.054 253 K CB 0.274 32.870 32.500 0.159 0.000 0.824 253 K HN 0.148 nan 8.250 nan 0.000 0.510 254 L N 1.332 122.616 121.223 0.102 0.000 2.728 254 L HA 0.197 4.538 4.340 0.001 0.000 0.238 254 L C 0.032 176.884 176.870 -0.031 0.000 1.143 254 L CA -0.353 54.483 54.840 -0.007 0.000 0.937 254 L CB 0.363 42.365 42.059 -0.095 0.000 1.225 254 L HN 0.118 nan 8.230 nan 0.000 0.507 255 R N 0.004 120.508 120.500 0.007 0.000 2.694 255 R HA 0.089 4.429 4.340 0.001 0.000 0.268 255 R C 0.890 177.181 176.300 -0.015 0.000 1.061 255 R CA 0.262 56.358 56.100 -0.006 0.000 1.133 255 R CB 0.653 30.956 30.300 0.006 0.000 1.020 255 R HN 0.130 nan 8.270 nan 0.000 0.475 256 S N 0.680 116.368 115.700 -0.020 0.000 3.561 256 S HA -0.153 4.318 4.470 0.001 0.000 0.318 256 S C 0.351 174.936 174.600 -0.026 0.000 1.181 256 S CA 1.403 59.593 58.200 -0.017 0.000 0.916 256 S CB -0.810 62.387 63.200 -0.006 0.000 0.966 256 S HN 0.634 nan 8.310 nan 0.000 0.550 257 K N 0.372 120.744 120.400 -0.047 0.000 2.455 257 K HA 0.261 4.582 4.320 0.001 0.000 0.206 257 K C 0.508 177.063 176.600 -0.077 0.000 1.027 257 K CA -0.566 55.688 56.287 -0.054 0.000 1.113 257 K CB 0.326 32.788 32.500 -0.063 0.000 0.850 257 K HN 0.158 nan 8.250 nan 0.000 0.503 258 R N -0.046 120.406 120.500 -0.081 0.000 3.641 258 R HA -0.155 4.186 4.340 0.001 0.000 0.286 258 R C 0.756 176.965 176.300 -0.152 0.000 1.153 258 R CA 0.355 56.391 56.100 -0.107 0.000 0.775 258 R CB -2.915 27.339 30.300 -0.077 0.000 1.215 258 R HN 0.100 nan 8.270 nan 0.000 0.474 259 V N -0.564 119.250 119.914 -0.167 0.000 2.591 259 V HA -0.163 3.958 4.120 0.001 0.000 0.249 259 V C 2.592 178.572 176.094 -0.190 0.000 1.053 259 V CA 2.040 64.219 62.300 -0.201 0.000 1.068 259 V CB -0.309 31.360 31.823 -0.257 0.000 0.689 259 V HN 0.558 nan 8.190 nan 0.000 0.462 260 A N 0.772 123.480 122.820 -0.187 0.000 1.883 260 A HA -0.132 4.189 4.320 0.001 0.000 0.217 260 A C 0.518 177.853 177.584 -0.415 0.000 1.186 260 A CA 2.047 53.956 52.037 -0.214 0.000 0.624 260 A CB -1.865 17.047 19.000 -0.147 0.000 0.822 260 A HN 0.518 nan 8.150 nan 0.000 0.444 261 P HA -0.104 nan 4.420 nan 0.000 0.218 261 P C 1.552 178.448 177.300 -0.674 0.000 1.148 261 P CA 1.377 63.787 63.100 -1.149 0.000 0.822 261 P CB -0.122 30.996 31.700 -0.970 0.000 0.784 262 V N -0.764 118.949 119.914 -0.336 0.000 2.307 262 V HA -0.208 3.912 4.120 0.001 0.000 0.245 262 V C 2.437 178.558 176.094 0.044 0.000 1.045 262 V CA 1.516 63.751 62.300 -0.108 0.000 1.024 262 V CB -1.340 30.490 31.823 0.012 0.000 0.651 262 V HN 0.055 nan 8.190 nan 0.000 0.449 263 L N -0.556 120.689 121.223 0.036 0.000 2.042 263 L HA -0.215 4.125 4.340 0.001 0.000 0.210 263 L C 2.367 179.167 176.870 -0.116 0.000 1.076 263 L CA 1.808 56.698 54.840 0.083 0.000 0.749 263 L CB -0.444 41.628 42.059 0.021 0.000 0.893 263 L HN 0.273 nan 8.230 nan 0.000 0.432 264 I N -0.990 119.430 120.570 -0.251 0.000 2.252 264 I HA -0.257 3.914 4.170 0.001 0.000 0.245 264 I C 2.680 178.635 176.117 -0.270 0.000 1.102 264 I CA 1.124 62.251 61.300 -0.287 0.000 1.385 264 I CB -0.293 37.496 38.000 -0.352 0.000 1.064 264 I HN 0.149 nan 8.210 nan 0.000 0.414 265 R N 0.311 120.639 120.500 -0.288 0.000 2.096 265 R HA -0.206 4.134 4.340 0.001 0.000 0.235 265 R C 2.221 178.396 176.300 -0.209 0.000 1.127 265 R CA 1.436 57.334 56.100 -0.336 0.000 0.968 265 R CB -0.248 29.620 30.300 -0.721 0.000 0.861 265 R HN 0.262 nan 8.270 nan 0.000 0.440 266 E N 1.158 121.264 120.200 -0.156 0.000 2.072 266 E HA -0.135 4.216 4.350 0.001 0.000 0.190 266 E C 1.657 178.095 176.600 -0.270 0.000 0.982 266 E CA 0.780 57.077 56.400 -0.172 0.000 0.803 266 E CB -0.152 29.192 29.700 -0.593 0.000 0.755 266 E HN 0.122 nan 8.360 nan 0.000 0.453 267 I N 0.395 120.792 120.570 -0.290 0.000 2.286 267 I HA -0.217 3.954 4.170 0.001 0.000 0.248 267 I C 1.920 177.809 176.117 -0.380 0.000 1.115 267 I CA 1.491 62.600 61.300 -0.319 0.000 1.392 267 I CB -0.562 37.243 38.000 -0.324 0.000 1.065 267 I HN 0.110 nan 8.210 nan 0.000 0.418 268 T N 0.501 114.814 114.554 -0.401 0.000 2.684 268 T HA -0.252 4.098 4.350 0.001 0.000 0.267 268 T C 2.091 176.441 174.700 -0.583 0.000 1.036 268 T CA 1.778 63.544 62.100 -0.556 0.000 1.148 268 T CB -0.328 68.239 68.868 -0.501 0.000 0.863 268 T HN 0.352 nan 8.240 nan 0.000 0.436 269 R N 0.774 121.117 120.500 -0.263 0.000 2.081 269 R HA -0.039 4.301 4.340 0.001 0.000 0.235 269 R C 2.576 178.835 176.300 -0.069 0.000 1.131 269 R CA 1.344 57.393 56.100 -0.084 0.000 0.960 269 R CB -0.063 30.267 30.300 0.049 0.000 0.856 269 R HN 0.324 nan 8.270 nan 0.000 0.436 270 R N -0.414 120.028 120.500 -0.096 0.000 2.148 270 R HA -0.045 4.296 4.340 0.001 0.000 0.227 270 R C 2.203 178.626 176.300 0.205 0.000 1.103 270 R CA 1.116 57.242 56.100 0.044 0.000 0.983 270 R CB -0.024 30.320 30.300 0.073 0.000 0.874 270 R HN 0.122 nan 8.270 nan 0.000 0.451 271 V N -0.047 119.820 119.914 -0.079 0.000 2.407 271 V HA -0.202 3.918 4.120 0.001 0.000 0.245 271 V C 1.823 177.896 176.094 -0.035 0.000 1.041 271 V CA 1.609 63.830 62.300 -0.133 0.000 1.040 271 V CB -0.550 30.949 31.823 -0.541 0.000 0.671 271 V HN 0.401 nan 8.190 nan 0.000 0.455 272 H N -0.380 118.580 119.070 -0.183 0.000 2.387 272 H HA -0.149 4.407 4.556 0.001 0.000 0.299 272 H C 2.293 177.527 175.328 -0.157 0.000 1.099 272 H CA 1.387 57.254 56.048 -0.301 0.000 1.315 272 H CB -0.042 29.712 29.762 -0.013 0.000 1.380 272 H HN 0.295 nan 8.280 nan 0.000 0.513 273 L N 0.685 121.973 121.223 0.109 0.000 2.191 273 L HA -0.153 4.188 4.340 0.001 0.000 0.212 273 L C 1.684 178.587 176.870 0.055 0.000 1.103 273 L CA 0.886 55.775 54.840 0.083 0.000 0.769 273 L CB -0.048 42.048 42.059 0.062 0.000 0.908 273 L HN 0.316 nan 8.230 nan 0.000 0.438 274 E N -0.054 120.193 120.200 0.078 0.000 2.465 274 E HA 0.085 4.436 4.350 0.001 0.000 0.191 274 E C 1.335 177.951 176.600 0.028 0.000 1.053 274 E CA 0.680 57.122 56.400 0.070 0.000 0.869 274 E CB 0.476 30.292 29.700 0.193 0.000 0.977 274 E HN 0.445 nan 8.360 nan 0.000 0.483 275 G N 1.747 110.501 108.800 -0.077 0.000 2.137 275 G HA2 -0.279 3.682 3.960 0.001 0.000 0.237 275 G HA3 -0.279 3.682 3.960 0.001 0.000 0.237 275 G C 0.223 174.972 174.900 -0.251 0.000 1.002 275 G CA 0.101 45.149 45.100 -0.087 0.000 0.702 275 G HN 0.265 nan 8.290 nan 0.000 0.515 276 I N -0.515 119.780 120.570 -0.459 0.000 2.404 276 I HA 0.589 4.760 4.170 0.001 0.000 0.293 276 I C 0.437 176.243 176.117 -0.520 0.000 0.992 276 I CA -0.974 60.159 61.300 -0.278 0.000 1.149 276 I CB 1.263 39.230 38.000 -0.056 0.000 1.315 276 I HN -0.034 nan 8.210 nan 0.000 0.446 277 F N 3.030 123.111 119.950 0.218 0.000 2.781 277 F HA 0.312 4.840 4.527 0.001 0.000 0.322 277 F C 0.309 176.319 175.800 0.349 0.000 1.108 277 F CA -0.322 57.849 58.000 0.285 0.000 1.179 277 F CB 0.466 39.558 39.000 0.154 0.000 1.072 277 F HN 0.361 nan 8.300 nan 0.000 0.545 278 Q N 0.602 120.628 119.800 0.376 0.000 2.413 278 Q HA 0.850 5.191 4.340 0.001 0.000 0.276 278 Q C -0.831 175.319 176.000 0.249 0.000 1.099 278 Q CA -0.693 55.331 55.803 0.368 0.000 0.814 278 Q CB 2.712 31.612 28.738 0.270 0.000 1.379 278 Q HN 0.138 nan 8.270 nan 0.000 0.436 279 A N 0.599 123.610 122.820 0.319 0.000 2.556 279 A HA 0.860 5.181 4.320 0.001 0.000 0.294 279 A C -1.627 176.147 177.584 0.317 0.000 1.091 279 A CA -0.674 51.505 52.037 0.236 0.000 0.704 279 A CB 1.780 20.874 19.000 0.156 0.000 1.300 279 A HN 0.498 nan 8.150 nan 0.000 0.406 280 V N 1.635 121.701 119.914 0.253 0.000 2.680 280 V HA 0.923 5.044 4.120 0.001 0.000 0.309 280 V C -1.566 174.705 176.094 0.295 0.000 1.052 280 V CA -0.530 61.897 62.300 0.212 0.000 0.908 280 V CB 1.655 33.553 31.823 0.124 0.000 1.001 280 V HN 1.365 nan 8.190 nan 0.000 0.431 281 Y N 1.827 122.190 120.300 0.105 0.000 2.624 281 Y HA 0.817 5.368 4.550 0.001 0.000 0.334 281 Y C -0.522 175.403 175.900 0.042 0.000 1.155 281 Y CA -0.584 57.549 58.100 0.055 0.000 1.046 281 Y CB 1.511 40.012 38.460 0.069 0.000 1.316 281 Y HN 0.703 nan 8.280 nan 0.000 0.457 282 T N -0.184 114.402 114.554 0.053 0.000 2.908 282 T HA 0.975 5.325 4.350 0.001 0.000 0.290 282 T C -0.659 174.130 174.700 0.148 0.000 1.034 282 T CA -0.299 61.751 62.100 -0.085 0.000 1.010 282 T CB 1.766 70.380 68.868 -0.423 0.000 1.068 282 T HN 1.595 nan 8.240 nan 0.000 0.481 283 A N 0.543 123.487 122.820 0.208 0.000 2.587 283 A HA 0.826 5.147 4.320 0.001 0.000 0.293 283 A C 0.886 178.573 177.584 0.172 0.000 1.087 283 A CA -0.504 51.657 52.037 0.206 0.000 0.692 283 A CB 1.028 20.170 19.000 0.236 0.000 1.291 283 A HN 1.249 nan 8.150 nan 0.000 0.407 284 G N -0.346 108.534 108.800 0.133 0.000 2.813 284 G HA2 0.372 4.333 3.960 0.001 0.000 0.209 284 G HA3 0.372 4.333 3.960 0.001 0.000 0.209 284 G C 0.582 175.550 174.900 0.113 0.000 1.150 284 G CA 1.166 46.336 45.100 0.117 0.000 0.785 284 G HN 1.650 nan 8.290 nan 0.000 0.535 285 V N -1.961 118.033 119.914 0.134 0.000 2.834 285 V HA 0.691 4.812 4.120 0.001 0.000 0.313 285 V C -0.009 176.194 176.094 0.182 0.000 1.060 285 V CA -1.348 61.033 62.300 0.134 0.000 0.989 285 V CB 1.892 33.788 31.823 0.121 0.000 1.041 285 V HN -0.152 nan 8.190 nan 0.000 0.459 286 V N 4.744 124.761 119.914 0.171 0.000 2.408 286 V HA 0.455 4.575 4.120 0.001 0.000 0.267 286 V C 0.096 176.285 176.094 0.158 0.000 1.047 286 V CA 0.054 62.469 62.300 0.192 0.000 0.937 286 V CB 0.353 32.270 31.823 0.156 0.000 0.999 286 V HN 0.735 nan 8.190 nan 0.000 0.472 287 L N 6.359 127.599 121.223 0.030 0.000 2.309 287 L HA 0.604 4.944 4.340 0.001 0.000 0.261 287 L C -2.658 173.969 176.870 -0.405 0.000 1.021 287 L CA -2.344 52.229 54.840 -0.446 0.000 0.823 287 L CB 2.528 44.013 42.059 -0.956 0.000 1.366 287 L HN 0.331 nan 8.230 nan 0.000 0.423 288 P HA 0.142 nan 4.420 nan 0.000 0.271 288 P C -1.316 175.841 177.300 -0.238 0.000 1.233 288 P CA -0.079 62.818 63.100 -0.338 0.000 0.764 288 P CB 0.535 32.042 31.700 -0.323 0.000 0.825 289 K N 4.685 125.090 120.400 0.009 0.000 2.482 289 K HA 0.446 4.767 4.320 0.001 0.000 0.251 289 K C -3.013 173.638 176.600 0.085 0.000 0.936 289 K CA -2.447 53.873 56.287 0.054 0.000 0.791 289 K CB 1.908 34.404 32.500 -0.007 0.000 1.213 289 K HN 0.107 nan 8.250 nan 0.000 0.428 290 P HA -0.059 nan 4.420 nan 0.000 0.264 290 P C 0.709 177.892 177.300 -0.195 0.000 1.193 290 P CA -0.343 62.509 63.100 -0.414 0.000 0.763 290 P CB 0.724 32.206 31.700 -0.363 0.000 0.810 291 V N 1.285 121.086 119.914 -0.189 0.000 3.235 291 V HA 0.382 4.502 4.120 0.001 0.000 0.259 291 V C 0.745 176.797 176.094 -0.070 0.000 1.133 291 V CA 1.107 63.370 62.300 -0.062 0.000 1.128 291 V CB -0.776 31.049 31.823 0.004 0.000 0.757 291 V HN 0.599 nan 8.190 nan 0.000 0.469 292 G N -1.064 107.663 108.800 -0.120 0.000 2.732 292 G HA2 0.554 4.515 3.960 0.001 0.000 0.296 292 G HA3 0.554 4.515 3.960 0.001 0.000 0.296 292 G C -1.216 173.632 174.900 -0.087 0.000 1.448 292 G CA -0.240 44.794 45.100 -0.110 0.000 0.911 292 G HN 0.055 nan 8.290 nan 0.000 0.528 293 T N 0.534 115.050 114.554 -0.063 0.000 2.840 293 T HA 0.549 4.900 4.350 0.001 0.000 0.287 293 T C -0.400 174.295 174.700 -0.007 0.000 0.991 293 T CA -0.254 61.831 62.100 -0.026 0.000 0.964 293 T CB 0.867 69.719 68.868 -0.027 0.000 0.954 293 T HN 0.697 nan 8.240 nan 0.000 0.438 294 C N 2.951 122.272 119.300 0.034 0.000 2.486 294 C HA 0.776 5.237 4.460 0.001 0.000 0.348 294 C C -0.037 174.978 174.990 0.041 0.000 1.203 294 C CA -1.161 57.868 59.018 0.018 0.000 1.911 294 C CB 1.247 28.995 27.740 0.013 0.000 2.340 294 C HN 0.708 nan 8.230 nan 0.000 0.511 295 R N 0.516 121.060 120.500 0.074 0.000 2.599 295 R HA 0.406 4.746 4.340 0.001 0.000 0.295 295 R C -1.541 174.883 176.300 0.206 0.000 0.963 295 R CA -0.495 55.687 56.100 0.136 0.000 0.883 295 R CB 1.193 31.600 30.300 0.177 0.000 1.171 295 R HN 0.712 nan 8.270 nan 0.000 0.450 296 Y N 1.115 121.552 120.300 0.227 0.000 2.319 296 Y HA 0.134 4.685 4.550 0.001 0.000 0.328 296 Y C -0.002 176.073 175.900 0.291 0.000 1.133 296 Y CA 0.517 58.798 58.100 0.301 0.000 1.265 296 Y CB 0.732 39.352 38.460 0.267 0.000 1.218 296 Y HN 0.420 nan 8.280 nan 0.000 0.508 297 W N 2.379 123.895 121.300 0.361 0.000 2.706 297 W HA 0.468 5.128 4.660 0.001 0.000 0.346 297 W C -0.810 176.002 176.519 0.487 0.000 1.071 297 W CA -0.711 56.825 57.345 0.319 0.000 1.206 297 W CB 1.021 30.602 29.460 0.203 0.000 1.413 297 W HN 0.559 nan 8.180 nan 0.000 0.542 298 H N -0.486 118.934 119.070 0.584 0.000 2.768 298 H HA 0.753 5.310 4.556 0.001 0.000 0.371 298 H C -0.863 174.515 175.328 0.083 0.000 1.151 298 H CA -1.282 54.973 56.048 0.346 0.000 1.165 298 H CB 1.749 31.660 29.762 0.248 0.000 1.722 298 H HN 0.149 nan 8.280 nan 0.000 0.543 299 R N 2.283 122.659 120.500 -0.207 0.000 2.388 299 R HA 0.269 4.610 4.340 0.001 0.000 0.314 299 R C -0.747 175.330 176.300 -0.371 0.000 0.959 299 R CA -0.550 55.204 56.100 -0.576 0.000 0.851 299 R CB 1.560 31.051 30.300 -1.348 0.000 1.168 299 R HN 0.859 nan 8.270 nan 0.000 0.472 300 S N 4.016 119.435 115.700 -0.468 0.000 2.533 300 S HA 0.179 4.649 4.470 0.001 0.000 0.282 300 S C 1.186 175.532 174.600 -0.423 0.000 1.304 300 S CA -0.203 57.681 58.200 -0.528 0.000 1.063 300 S CB 0.448 63.106 63.200 -0.903 0.000 0.881 300 S HN 0.652 nan 8.310 nan 0.000 0.493 301 L N 3.411 124.468 121.223 -0.277 0.000 2.547 301 L HA 0.385 4.726 4.340 0.001 0.000 0.218 301 L C 0.779 177.578 176.870 -0.118 0.000 1.048 301 L CA -0.048 54.693 54.840 -0.166 0.000 0.859 301 L CB -0.095 41.895 42.059 -0.115 0.000 1.128 301 L HN 0.523 nan 8.230 nan 0.000 0.483 302 N N 0.695 119.312 118.700 -0.139 0.000 2.904 302 N HA 0.182 4.922 4.740 0.001 0.000 0.257 302 N C -1.950 173.499 175.510 -0.102 0.000 1.363 302 N CA -2.106 50.887 53.050 -0.095 0.000 0.856 302 N CB 1.014 39.452 38.487 -0.083 0.000 1.166 302 N HN -0.104 nan 8.380 nan 0.000 0.499 303 P HA -0.182 nan 4.420 nan 0.000 0.216 303 P C 1.337 178.632 177.300 -0.007 0.000 1.150 303 P CA 0.868 63.937 63.100 -0.053 0.000 0.837 303 P CB 0.632 32.357 31.700 0.043 0.000 0.786 304 R N 0.892 121.395 120.500 0.004 0.000 2.083 304 R HA -0.163 4.178 4.340 0.001 0.000 0.237 304 R C 2.479 178.787 176.300 0.014 0.000 1.137 304 R CA 2.002 58.111 56.100 0.016 0.000 0.951 304 R CB -0.511 29.797 30.300 0.014 0.000 0.851 304 R HN 0.023 nan 8.270 nan 0.000 0.434 305 K N 0.264 120.659 120.400 -0.008 0.000 2.057 305 K HA -0.082 4.239 4.320 0.001 0.000 0.206 305 K C 2.123 178.724 176.600 0.002 0.000 1.050 305 K CA 1.340 57.624 56.287 -0.004 0.000 0.935 305 K CB -0.055 32.427 32.500 -0.030 0.000 0.715 305 K HN 0.227 nan 8.250 nan 0.000 0.439 306 L N 0.763 121.959 121.223 -0.045 0.000 2.083 306 L HA -0.195 4.146 4.340 0.001 0.000 0.209 306 L C 2.346 179.281 176.870 0.109 0.000 1.083 306 L CA 1.114 55.940 54.840 -0.024 0.000 0.752 306 L CB -0.365 41.625 42.059 -0.115 0.000 0.899 306 L HN 0.226 nan 8.230 nan 0.000 0.433 307 I N -0.003 120.615 120.570 0.080 0.000 2.286 307 I HA -0.254 3.916 4.170 0.001 0.000 0.245 307 I C 2.696 178.875 176.117 0.104 0.000 1.104 307 I CA 1.328 62.689 61.300 0.101 0.000 1.397 307 I CB -0.248 37.798 38.000 0.077 0.000 1.072 307 I HN 0.362 nan 8.210 nan 0.000 0.417 308 E N 1.361 121.612 120.200 0.086 0.000 2.150 308 E HA -0.162 4.188 4.350 0.001 0.000 0.193 308 E C 1.849 178.510 176.600 0.101 0.000 0.985 308 E CA 1.655 58.104 56.400 0.082 0.000 0.814 308 E CB -0.265 29.477 29.700 0.069 0.000 0.752 308 E HN 0.447 nan 8.360 nan 0.000 0.466 309 V N -1.345 118.656 119.914 0.146 0.000 3.623 309 V HA 0.180 4.300 4.120 0.001 0.000 0.271 309 V C 0.527 176.794 176.094 0.289 0.000 1.248 309 V CA 0.248 62.674 62.300 0.211 0.000 1.156 309 V CB -0.821 31.186 31.823 0.305 0.000 0.870 309 V HN 0.225 nan 8.190 nan 0.000 0.453 310 K N -1.517 119.021 120.400 0.229 0.000 3.209 310 K HA -0.316 4.005 4.320 0.001 0.000 0.289 310 K C 0.624 177.416 176.600 0.321 0.000 1.191 310 K CA 1.285 57.697 56.287 0.208 0.000 0.851 310 K CB -2.559 30.000 32.500 0.097 0.000 1.242 310 K HN 0.606 nan 8.250 nan 0.000 0.480 311 F N 1.526 121.621 119.950 0.241 0.000 2.113 311 F HA -0.117 4.411 4.527 0.001 0.000 0.297 311 F C 0.959 176.750 175.800 -0.015 0.000 1.103 311 F CA 1.196 59.228 58.000 0.053 0.000 1.248 311 F CB 0.413 39.249 39.000 -0.274 0.000 0.999 311 F HN -0.014 nan 8.300 nan 0.000 0.475 312 S N -0.445 115.414 115.700 0.266 0.000 2.648 312 S HA 0.360 4.831 4.470 0.001 0.000 0.305 312 S C -1.172 173.536 174.600 0.179 0.000 1.094 312 S CA -0.655 57.642 58.200 0.162 0.000 0.983 312 S CB 1.499 64.790 63.200 0.150 0.000 1.101 312 S HN 0.395 nan 8.310 nan 0.000 0.514 313 H N -0.323 118.788 119.070 0.069 0.000 2.747 313 H HA 0.532 5.089 4.556 0.001 0.000 0.371 313 H C -1.207 174.164 175.328 0.072 0.000 1.161 313 H CA -1.081 55.002 56.048 0.060 0.000 1.167 313 H CB 0.377 30.160 29.762 0.036 0.000 1.732 313 H HN 0.418 nan 8.280 nan 0.000 0.544 314 L N 2.427 123.692 121.223 0.071 0.000 2.513 314 L HA 0.029 4.369 4.340 0.001 0.000 0.272 314 L C 0.733 177.612 176.870 0.015 0.000 1.187 314 L CA -0.002 54.854 54.840 0.025 0.000 0.895 314 L CB 0.472 42.570 42.059 0.065 0.000 1.147 314 L HN 0.599 nan 8.230 nan 0.000 0.483 315 S N 3.188 118.858 115.700 -0.049 0.000 2.580 315 S HA 0.087 4.557 4.470 0.001 0.000 0.266 315 S C 1.385 176.018 174.600 0.054 0.000 1.354 315 S CA -0.646 57.548 58.200 -0.009 0.000 1.008 315 S CB 0.772 63.961 63.200 -0.018 0.000 0.898 315 S HN 0.578 nan 8.310 nan 0.000 0.555 316 R N 1.956 122.496 120.500 0.068 0.000 2.122 316 R HA -0.166 4.175 4.340 0.001 0.000 0.236 316 R C 0.449 176.772 176.300 0.039 0.000 1.129 316 R CA 1.801 57.937 56.100 0.060 0.000 0.925 316 R CB -0.624 29.706 30.300 0.051 0.000 0.850 316 R HN 0.625 nan 8.270 nan 0.000 0.431 317 N N 0.106 118.822 118.700 0.026 0.000 2.714 317 N HA 0.166 4.906 4.740 0.001 0.000 0.298 317 N C -0.780 174.737 175.510 0.011 0.000 1.298 317 N CA -0.228 52.832 53.050 0.017 0.000 1.007 317 N CB 0.571 39.065 38.487 0.011 0.000 1.318 317 N HN 0.044 nan 8.380 nan 0.000 0.516 318 M N 0.878 120.488 119.600 0.016 0.000 2.395 318 M HA 0.295 4.775 4.480 0.001 0.000 0.307 318 M C -0.246 176.064 176.300 0.017 0.000 1.091 318 M CA -0.550 54.755 55.300 0.010 0.000 0.919 318 M CB 1.536 34.139 32.600 0.005 0.000 1.662 318 M HN 0.109 nan 8.290 nan 0.000 0.440 319 T N 0.997 115.559 114.554 0.013 0.000 2.912 319 T HA 0.368 4.719 4.350 0.001 0.000 0.280 319 T C 0.726 175.440 174.700 0.023 0.000 0.989 319 T CA -0.839 61.271 62.100 0.018 0.000 0.995 319 T CB 0.955 69.830 68.868 0.012 0.000 1.077 319 T HN 0.803 nan 8.240 nan 0.000 0.531 320 M N 0.264 119.881 119.600 0.028 0.000 2.159 320 M HA -0.032 4.449 4.480 0.001 0.000 0.263 320 M C 2.436 178.753 176.300 0.028 0.000 1.063 320 M CA 1.676 56.997 55.300 0.034 0.000 1.110 320 M CB -1.004 31.616 32.600 0.033 0.000 1.374 320 M HN 0.847 nan 8.290 nan 0.000 0.411 321 Q N -0.671 119.140 119.800 0.018 0.000 2.084 321 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 321 Q C 2.182 178.184 176.000 0.002 0.000 0.978 321 Q CA 1.868 57.677 55.803 0.010 0.000 0.844 321 Q CB -0.129 28.612 28.738 0.006 0.000 0.898 321 Q HN 0.450 nan 8.270 nan 0.000 0.426 322 R N -0.302 120.196 120.500 -0.003 0.000 2.092 322 R HA -0.065 4.276 4.340 0.001 0.000 0.231 322 R C 1.978 178.256 176.300 -0.037 0.000 1.119 322 R CA 2.163 58.250 56.100 -0.022 0.000 0.970 322 R CB -0.643 29.643 30.300 -0.023 0.000 0.864 322 R HN 0.207 nan 8.270 nan 0.000 0.440 323 T N 0.638 115.191 114.554 -0.002 0.000 2.737 323 T HA -0.099 4.251 4.350 0.001 0.000 0.265 323 T C 1.783 176.532 174.700 0.082 0.000 1.038 323 T CA 1.780 63.901 62.100 0.035 0.000 1.144 323 T CB -0.148 68.787 68.868 0.112 0.000 0.866 323 T HN 0.209 nan 8.240 nan 0.000 0.434 324 M N 0.702 120.346 119.600 0.073 0.000 2.213 324 M HA -0.060 4.421 4.480 0.001 0.000 0.263 324 M C 2.413 178.734 176.300 0.035 0.000 1.062 324 M CA 1.342 56.687 55.300 0.075 0.000 1.105 324 M CB -0.318 32.309 32.600 0.046 0.000 1.385 324 M HN 0.139 nan 8.290 nan 0.000 0.417 325 K N 0.894 121.290 120.400 -0.007 0.000 2.025 325 K HA -0.191 4.130 4.320 0.001 0.000 0.207 325 K C 1.947 178.501 176.600 -0.077 0.000 1.049 325 K CA 1.224 57.490 56.287 -0.034 0.000 0.933 325 K CB -0.193 32.284 32.500 -0.039 0.000 0.714 325 K HN 0.158 nan 8.250 nan 0.000 0.438 326 L N 0.526 121.654 121.223 -0.158 0.000 2.042 326 L HA -0.182 4.159 4.340 0.001 0.000 0.210 326 L C 1.463 178.134 176.870 -0.332 0.000 1.076 326 L CA 1.795 56.445 54.840 -0.316 0.000 0.749 326 L CB -0.401 41.333 42.059 -0.541 0.000 0.893 326 L HN 0.239 nan 8.230 nan 0.000 0.432 327 Y N -0.834 119.445 120.300 -0.035 0.000 2.457 327 Y HA 0.269 4.819 4.550 0.001 0.000 0.263 327 Y C 1.213 177.078 175.900 -0.058 0.000 1.164 327 Y CA -0.469 57.600 58.100 -0.052 0.000 1.274 327 Y CB -0.388 38.040 38.460 -0.053 0.000 1.097 327 Y HN 0.113 nan 8.280 nan 0.000 0.523 328 R N 1.289 121.825 120.500 0.060 0.000 2.570 328 R HA 0.269 4.610 4.340 0.001 0.000 0.277 328 R C -1.073 175.226 176.300 -0.000 0.000 1.039 328 R CA 0.276 56.390 56.100 0.022 0.000 1.065 328 R CB 0.141 30.442 30.300 0.002 0.000 0.964 328 R HN 0.194 nan 8.270 nan 0.000 0.428 329 L N 5.137 126.352 121.223 -0.014 0.000 2.323 329 L HA 0.542 4.882 4.340 0.001 0.000 0.265 329 L C -1.895 174.954 176.870 -0.035 0.000 1.012 329 L CA -2.511 52.308 54.840 -0.036 0.000 0.820 329 L CB 1.919 43.943 42.059 -0.058 0.000 1.334 329 L HN 0.642 nan 8.230 nan 0.000 0.427 330 P HA 0.051 nan 4.420 nan 0.000 0.268 330 P C -0.012 177.267 177.300 -0.035 0.000 1.208 330 P CA -0.117 62.961 63.100 -0.036 0.000 0.777 330 P CB 0.574 32.250 31.700 -0.041 0.000 0.875 331 E N -0.537 119.648 120.200 -0.025 0.000 2.285 331 E HA -0.022 4.329 4.350 0.001 0.000 0.194 331 E C 0.310 176.898 176.600 -0.020 0.000 0.997 331 E CA 0.863 57.252 56.400 -0.019 0.000 0.845 331 E CB 0.064 29.758 29.700 -0.011 0.000 0.782 331 E HN 0.628 nan 8.360 nan 0.000 0.491 332 T N -0.666 113.874 114.554 -0.025 0.000 2.909 332 T HA 0.388 4.739 4.350 0.001 0.000 0.299 332 T C -2.830 171.846 174.700 -0.041 0.000 1.073 332 T CA -2.240 59.845 62.100 -0.025 0.000 0.999 332 T CB 2.130 70.992 68.868 -0.010 0.000 1.098 332 T HN -0.254 nan 8.240 nan 0.000 0.477 333 P HA 0.210 nan 4.420 nan 0.000 0.270 333 P C 0.157 177.434 177.300 -0.039 0.000 1.223 333 P CA -0.505 62.556 63.100 -0.065 0.000 0.785 333 P CB 1.077 32.725 31.700 -0.086 0.000 0.923 334 K N -0.780 119.595 120.400 -0.042 0.000 2.354 334 K HA 0.117 4.438 4.320 0.001 0.000 0.194 334 K C 0.157 176.747 176.600 -0.017 0.000 1.045 334 K CA 0.035 56.305 56.287 -0.027 0.000 1.026 334 K CB -0.405 32.076 32.500 -0.032 0.000 0.866 334 K HN 0.171 nan 8.250 nan 0.000 0.530 335 T N 2.769 117.312 114.554 -0.018 0.000 2.817 335 T HA 0.252 4.603 4.350 0.001 0.000 0.295 335 T C 0.102 174.810 174.700 0.014 0.000 0.958 335 T CA -0.169 61.929 62.100 -0.003 0.000 1.157 335 T CB 0.963 69.830 68.868 -0.002 0.000 0.898 335 T HN 0.360 nan 8.240 nan 0.000 0.536 336 A N 3.050 125.879 122.820 0.016 0.000 2.548 336 A HA 0.474 4.795 4.320 0.001 0.000 0.247 336 A C 1.606 179.211 177.584 0.036 0.000 1.067 336 A CA 0.212 52.263 52.037 0.023 0.000 0.757 336 A CB -0.834 18.177 19.000 0.019 0.000 0.996 336 A HN 1.653 nan 8.150 nan 0.000 0.504 337 G N 0.973 109.799 108.800 0.044 0.000 2.143 337 G HA2 -0.139 3.822 3.960 0.001 0.000 0.249 337 G HA3 -0.139 3.822 3.960 0.001 0.000 0.249 337 G C 0.039 174.986 174.900 0.080 0.000 0.981 337 G CA 0.256 45.389 45.100 0.055 0.000 0.665 337 G HN 1.420 nan 8.290 nan 0.000 0.528 338 L N 1.260 122.538 121.223 0.091 0.000 2.410 338 L HA 0.749 5.089 4.340 0.001 0.000 0.273 338 L C 0.742 177.734 176.870 0.203 0.000 1.144 338 L CA 0.132 55.059 54.840 0.145 0.000 0.863 338 L CB 0.337 42.462 42.059 0.111 0.000 1.140 338 L HN 0.584 nan 8.230 nan 0.000 0.463 339 R N 3.282 123.941 120.500 0.264 0.000 2.692 339 R HA 0.653 4.994 4.340 0.001 0.000 0.269 339 R C -2.948 173.404 176.300 0.087 0.000 1.030 339 R CA -1.972 54.262 56.100 0.223 0.000 0.882 339 R CB 0.507 30.864 30.300 0.096 0.000 1.250 339 R HN 0.228 nan 8.270 nan 0.000 0.465 340 P HA -0.068 nan 4.420 nan 0.000 0.266 340 P C -0.313 176.797 177.300 -0.317 0.000 1.195 340 P CA -0.092 62.622 63.100 -0.644 0.000 0.768 340 P CB 0.501 31.859 31.700 -0.571 0.000 0.838 341 M N 2.768 122.174 119.600 -0.323 0.000 2.251 341 M HA 0.017 4.498 4.480 0.001 0.000 0.343 341 M C -0.016 176.176 176.300 -0.180 0.000 1.245 341 M CA 1.184 56.374 55.300 -0.183 0.000 1.061 341 M CB 0.142 32.644 32.600 -0.163 0.000 1.723 341 M HN 0.371 nan 8.290 nan 0.000 0.449 342 E N 2.050 122.228 120.200 -0.038 0.000 2.355 342 E HA 0.288 4.639 4.350 0.001 0.000 0.261 342 E C 0.553 177.281 176.600 0.214 0.000 0.943 342 E CA -0.818 55.629 56.400 0.079 0.000 0.806 342 E CB 1.406 31.133 29.700 0.045 0.000 1.286 342 E HN 0.665 nan 8.360 nan 0.000 0.424 343 T N 0.956 115.677 114.554 0.279 0.000 2.699 343 T HA -0.224 4.127 4.350 0.001 0.000 0.268 343 T C 1.587 176.325 174.700 0.063 0.000 1.036 343 T CA 1.925 64.102 62.100 0.128 0.000 1.147 343 T CB -0.234 68.641 68.868 0.012 0.000 0.862 343 T HN 0.482 nan 8.240 nan 0.000 0.446 344 K N 1.048 121.480 120.400 0.054 0.000 2.360 344 K HA -0.103 4.217 4.320 0.001 0.000 0.201 344 K C 1.030 177.648 176.600 0.030 0.000 1.046 344 K CA 1.488 57.794 56.287 0.032 0.000 0.945 344 K CB -0.041 32.475 32.500 0.027 0.000 0.750 344 K HN 0.230 nan 8.250 nan 0.000 0.464 345 D N 1.016 121.437 120.400 0.035 0.000 2.349 345 D HA 0.086 4.727 4.640 0.001 0.000 0.215 345 D C 1.772 178.074 176.300 0.004 0.000 1.016 345 D CA 0.251 54.259 54.000 0.014 0.000 0.870 345 D CB 0.038 40.834 40.800 -0.005 0.000 0.917 345 D HN 0.262 nan 8.370 nan 0.000 0.524 346 I N 1.636 122.224 120.570 0.030 0.000 2.163 346 I HA -0.224 3.946 4.170 0.001 0.000 0.243 346 I C -0.587 175.555 176.117 0.041 0.000 1.085 346 I CA 1.389 62.708 61.300 0.032 0.000 1.347 346 I CB -1.218 36.804 38.000 0.037 0.000 1.044 346 I HN 0.007 nan 8.210 nan 0.000 0.408 347 P HA -0.136 nan 4.420 nan 0.000 0.216 347 P C 1.999 179.347 177.300 0.080 0.000 1.153 347 P CA 1.073 64.226 63.100 0.089 0.000 0.848 347 P CB 0.034 31.771 31.700 0.063 0.000 0.787 348 V N -0.373 119.563 119.914 0.036 0.000 2.427 348 V HA -0.163 3.958 4.120 0.001 0.000 0.248 348 V C 2.175 178.274 176.094 0.008 0.000 1.051 348 V CA 1.637 63.951 62.300 0.023 0.000 1.048 348 V CB -0.856 30.982 31.823 0.024 0.000 0.666 348 V HN -0.112 nan 8.190 nan 0.000 0.456 349 V N 0.323 120.200 119.914 -0.063 0.000 2.343 349 V HA -0.294 3.827 4.120 0.001 0.000 0.247 349 V C 2.410 178.438 176.094 -0.110 0.000 1.051 349 V CA 2.513 64.665 62.300 -0.246 0.000 1.036 349 V CB -0.997 30.480 31.823 -0.577 0.000 0.654 349 V HN 0.792 nan 8.190 nan 0.000 0.451 350 H N -0.173 118.831 119.070 -0.109 0.000 2.321 350 H HA -0.241 4.316 4.556 0.001 0.000 0.300 350 H C 2.451 177.784 175.328 0.008 0.000 1.087 350 H CA 2.183 58.212 56.048 -0.032 0.000 1.319 350 H CB 0.184 29.950 29.762 0.005 0.000 1.379 350 H HN 0.498 nan 8.280 nan 0.000 0.501 351 Q N 0.476 120.200 119.800 -0.127 0.000 2.050 351 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 351 Q C 2.696 178.659 176.000 -0.061 0.000 0.980 351 Q CA 1.513 57.222 55.803 -0.156 0.000 0.840 351 Q CB 0.067 28.766 28.738 -0.065 0.000 0.898 351 Q HN 0.516 nan 8.270 nan 0.000 0.424 352 L N 0.220 121.460 121.223 0.027 0.000 2.017 352 L HA -0.219 4.122 4.340 0.001 0.000 0.208 352 L C 2.509 179.451 176.870 0.119 0.000 1.073 352 L CA 0.713 55.606 54.840 0.089 0.000 0.745 352 L CB -0.467 41.701 42.059 0.183 0.000 0.894 352 L HN 0.328 nan 8.230 nan 0.000 0.432 353 L N -0.642 120.683 121.223 0.170 0.000 2.017 353 L HA -0.191 4.150 4.340 0.001 0.000 0.208 353 L C 2.473 179.408 176.870 0.108 0.000 1.073 353 L CA 2.097 57.037 54.840 0.166 0.000 0.745 353 L CB -0.707 41.429 42.059 0.128 0.000 0.894 353 L HN 0.165 nan 8.230 nan 0.000 0.432 354 T N -0.593 113.965 114.554 0.006 0.000 2.746 354 T HA -0.231 4.120 4.350 0.001 0.000 0.267 354 T C 2.011 176.700 174.700 -0.020 0.000 1.039 354 T CA 1.723 63.801 62.100 -0.037 0.000 1.142 354 T CB -0.288 68.480 68.868 -0.167 0.000 0.866 354 T HN 0.341 nan 8.240 nan 0.000 0.444 355 R N -0.472 120.018 120.500 -0.016 0.000 2.075 355 R HA -0.094 4.246 4.340 0.001 0.000 0.232 355 R C 2.317 178.612 176.300 -0.010 0.000 1.126 355 R CA 1.155 57.240 56.100 -0.023 0.000 0.963 355 R CB -0.414 29.872 30.300 -0.023 0.000 0.858 355 R HN 0.458 nan 8.270 nan 0.000 0.435 356 Y N 0.929 121.186 120.300 -0.071 0.000 2.224 356 Y HA -0.117 4.433 4.550 0.001 0.000 0.289 356 Y C 1.658 177.539 175.900 -0.032 0.000 1.146 356 Y CA 1.487 59.541 58.100 -0.076 0.000 1.182 356 Y CB -0.017 38.414 38.460 -0.048 0.000 0.983 356 Y HN 0.050 nan 8.280 nan 0.000 0.524 357 L N -0.035 121.243 121.223 0.092 0.000 2.478 357 L HA -0.133 4.208 4.340 0.001 0.000 0.223 357 L C 2.089 178.944 176.870 -0.025 0.000 1.140 357 L CA 0.791 55.729 54.840 0.164 0.000 0.842 357 L CB -0.381 41.815 42.059 0.228 0.000 0.953 357 L HN 0.132 nan 8.230 nan 0.000 0.452 358 K N 0.526 120.844 120.400 -0.137 0.000 2.211 358 K HA -0.222 4.099 4.320 0.001 0.000 0.204 358 K C 2.011 178.466 176.600 -0.243 0.000 1.047 358 K CA 1.359 57.567 56.287 -0.131 0.000 0.935 358 K CB -0.073 32.354 32.500 -0.122 0.000 0.728 358 K HN 0.542 nan 8.250 nan 0.000 0.452 359 Q N -0.027 119.438 119.800 -0.559 0.000 2.435 359 Q HA -0.024 4.316 4.340 0.001 0.000 0.207 359 Q C -0.040 175.464 176.000 -0.826 0.000 0.956 359 Q CA 0.535 55.894 55.803 -0.740 0.000 0.917 359 Q CB 0.025 28.173 28.738 -0.983 0.000 0.997 359 Q HN 0.044 nan 8.270 nan 0.000 0.497 360 F N -0.169 119.618 119.950 -0.272 0.000 2.457 360 F HA 0.333 4.861 4.527 0.001 0.000 0.330 360 F C 1.235 176.858 175.800 -0.295 0.000 1.069 360 F CA -1.061 56.739 58.000 -0.333 0.000 1.009 360 F CB 0.723 39.597 39.000 -0.211 0.000 1.276 360 F HN -0.065 nan 8.300 nan 0.000 0.492 361 H N 0.387 119.456 119.070 -0.003 0.000 2.648 361 H HA 0.301 4.857 4.556 0.001 0.000 0.265 361 H C -0.529 174.571 175.328 -0.381 0.000 0.961 361 H CA 0.329 56.201 56.048 -0.293 0.000 1.185 361 H CB 0.888 30.319 29.762 -0.552 0.000 1.449 361 H HN 0.203 nan 8.280 nan 0.000 0.523 362 L N 2.028 123.189 121.223 -0.104 0.000 2.415 362 L HA 0.409 4.750 4.340 0.001 0.000 0.268 362 L C -0.432 176.434 176.870 -0.006 0.000 0.984 362 L CA -0.283 54.495 54.840 -0.104 0.000 0.853 362 L CB 1.361 43.331 42.059 -0.148 0.000 1.215 362 L HN 0.128 nan 8.230 nan 0.000 0.419 363 T N 2.600 117.197 114.554 0.072 0.000 2.883 363 T HA 0.763 5.114 4.350 0.001 0.000 0.301 363 T C -3.137 171.640 174.700 0.129 0.000 1.158 363 T CA -1.813 60.367 62.100 0.134 0.000 1.007 363 T CB 2.122 71.111 68.868 0.203 0.000 1.186 363 T HN 0.373 nan 8.240 nan 0.000 0.499 364 P HA 0.480 nan 4.420 nan 0.000 0.279 364 P C -0.962 176.392 177.300 0.090 0.000 1.252 364 P CA -0.600 62.553 63.100 0.089 0.000 0.811 364 P CB 1.039 32.766 31.700 0.046 0.000 1.035 365 V N 3.162 123.134 119.914 0.098 0.000 2.325 365 V HA 0.319 4.440 4.120 0.001 0.000 0.280 365 V C 0.420 176.593 176.094 0.133 0.000 1.016 365 V CA -0.220 62.138 62.300 0.096 0.000 0.818 365 V CB 0.612 32.477 31.823 0.072 0.000 1.019 365 V HN 0.493 nan 8.190 nan 0.000 0.434 366 M N 3.613 123.317 119.600 0.174 0.000 2.300 366 M HA 0.458 4.939 4.480 0.001 0.000 0.348 366 M C 0.619 177.027 176.300 0.182 0.000 1.151 366 M CA -0.232 55.194 55.300 0.211 0.000 1.046 366 M CB 2.078 34.847 32.600 0.281 0.000 1.647 366 M HN 0.719 nan 8.290 nan 0.000 0.451 367 S N 1.226 116.972 115.700 0.077 0.000 2.608 367 S HA 0.081 4.552 4.470 0.001 0.000 0.261 367 S C 0.754 175.147 174.600 -0.346 0.000 1.314 367 S CA -0.470 57.682 58.200 -0.080 0.000 0.992 367 S CB 1.106 64.288 63.200 -0.031 0.000 0.935 367 S HN 0.862 nan 8.310 nan 0.000 0.564 368 Q N -0.000 119.461 119.800 -0.565 0.000 2.124 368 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 368 Q C 1.708 177.610 176.000 -0.164 0.000 0.977 368 Q CA 1.463 56.962 55.803 -0.507 0.000 0.850 368 Q CB -0.104 28.441 28.738 -0.321 0.000 0.901 368 Q HN 0.748 nan 8.270 nan 0.000 0.429 369 E N 0.559 120.698 120.200 -0.102 0.000 2.077 369 E HA -0.197 4.153 4.350 0.001 0.000 0.193 369 E C 1.764 178.366 176.600 0.003 0.000 0.989 369 E CA 1.146 57.521 56.400 -0.041 0.000 0.800 369 E CB -0.025 29.649 29.700 -0.043 0.000 0.746 369 E HN 0.507 nan 8.360 nan 0.000 0.452 370 E N 0.285 120.503 120.200 0.031 0.000 2.077 370 E HA -0.118 4.232 4.350 0.001 0.000 0.193 370 E C 2.231 178.998 176.600 0.277 0.000 0.989 370 E CA 0.928 57.403 56.400 0.124 0.000 0.800 370 E CB 0.059 29.906 29.700 0.245 0.000 0.746 370 E HN 0.006 nan 8.360 nan 0.000 0.452 371 V N 1.476 121.554 119.914 0.273 0.000 2.287 371 V HA -0.301 3.820 4.120 0.001 0.000 0.248 371 V C 2.388 178.736 176.094 0.424 0.000 1.053 371 V CA 2.178 64.747 62.300 0.448 0.000 1.027 371 V CB -0.485 31.486 31.823 0.248 0.000 0.646 371 V HN 0.328 nan 8.190 nan 0.000 0.447 372 E N -0.319 120.008 120.200 0.212 0.000 2.058 372 E HA -0.340 4.010 4.350 0.001 0.000 0.194 372 E C 2.189 178.909 176.600 0.201 0.000 0.997 372 E CA 2.063 58.568 56.400 0.175 0.000 0.801 372 E CB -0.242 29.482 29.700 0.039 0.000 0.746 372 E HN 0.803 nan 8.360 nan 0.000 0.450 373 H N -1.117 117.957 119.070 0.007 0.000 2.321 373 H HA -0.135 4.421 4.556 0.001 0.000 0.300 373 H C 1.515 176.859 175.328 0.026 0.000 1.087 373 H CA 2.430 58.393 56.048 -0.142 0.000 1.319 373 H CB -0.356 29.085 29.762 -0.535 0.000 1.379 373 H HN 0.272 nan 8.280 nan 0.000 0.501 374 W N -1.348 120.098 121.300 0.243 0.000 2.584 374 W HA 0.056 4.716 4.660 0.001 0.000 0.264 374 W C 1.058 177.620 176.519 0.072 0.000 1.264 374 W CA 0.033 57.460 57.345 0.137 0.000 1.306 374 W CB 0.192 29.643 29.460 -0.016 0.000 1.110 374 W HN 0.157 nan 8.180 nan 0.000 0.606 375 F N -3.570 116.714 119.950 0.557 0.000 2.740 375 F HA 0.200 4.727 4.527 0.001 0.000 0.304 375 F C 0.605 176.509 175.800 0.172 0.000 1.098 375 F CA -0.846 57.378 58.000 0.373 0.000 1.258 375 F CB -0.836 38.292 39.000 0.214 0.000 1.061 375 F HN -0.378 nan 8.300 nan 0.000 0.598 376 Y N 4.648 125.066 120.300 0.196 0.000 2.650 376 Y HA 0.176 4.726 4.550 0.001 0.000 0.331 376 Y C -2.339 173.536 175.900 -0.042 0.000 1.165 376 Y CA -3.191 54.938 58.100 0.048 0.000 1.473 376 Y CB 0.098 38.568 38.460 0.017 0.000 1.224 376 Y HN -0.166 nan 8.280 nan 0.000 0.533 377 P HA 0.038 nan 4.420 nan 0.000 0.264 377 P C -1.396 175.686 177.300 -0.364 0.000 1.193 377 P CA 0.417 63.248 63.100 -0.448 0.000 0.763 377 P CB 0.417 31.806 31.700 -0.519 0.000 0.810 378 Q N 0.901 120.526 119.800 -0.292 0.000 2.292 378 Q HA 0.413 4.753 4.340 0.001 0.000 0.270 378 Q C -0.002 175.883 176.000 -0.192 0.000 1.024 378 Q CA -0.690 54.976 55.803 -0.228 0.000 0.768 378 Q CB 1.627 30.189 28.738 -0.292 0.000 1.250 378 Q HN 0.460 nan 8.270 nan 0.000 0.447 379 E N 2.481 122.610 120.200 -0.118 0.000 2.529 379 E HA -0.068 4.283 4.350 0.001 0.000 0.259 379 E C 0.347 176.920 176.600 -0.045 0.000 0.966 379 E CA 0.055 56.418 56.400 -0.063 0.000 0.937 379 E CB -0.169 29.506 29.700 -0.041 0.000 0.923 379 E HN 0.751 nan 8.360 nan 0.000 0.468 380 N N 0.554 119.259 118.700 0.009 0.000 2.800 380 N HA -0.198 4.542 4.740 0.001 0.000 0.250 380 N C 0.572 176.128 175.510 0.077 0.000 1.078 380 N CA 1.531 54.613 53.050 0.053 0.000 0.804 380 N CB -1.280 37.218 38.487 0.019 0.000 1.135 380 N HN 0.729 nan 8.380 nan 0.000 0.565 381 I N -1.352 119.192 120.570 -0.044 0.000 3.685 381 I HA 0.279 4.450 4.170 0.001 0.000 0.258 381 I C 0.022 175.901 176.117 -0.396 0.000 1.135 381 I CA -0.081 61.094 61.300 -0.209 0.000 1.436 381 I CB 0.576 38.239 38.000 -0.561 0.000 1.670 381 I HN 0.022 nan 8.210 nan 0.000 0.424 382 I N 0.710 120.982 120.570 -0.497 0.000 2.607 382 I HA 0.403 4.573 4.170 0.001 0.000 0.290 382 I C -1.879 174.069 176.117 -0.281 0.000 1.129 382 I CA -0.213 60.815 61.300 -0.455 0.000 1.042 382 I CB 1.902 39.460 38.000 -0.738 0.000 1.242 382 I HN 0.015 nan 8.210 nan 0.000 0.421 383 D N 5.629 125.853 120.400 -0.293 0.000 2.375 383 D HA 0.538 5.178 4.640 0.001 0.000 0.247 383 D C -1.095 175.073 176.300 -0.219 0.000 1.061 383 D CA -0.175 53.612 54.000 -0.355 0.000 0.834 383 D CB 2.213 42.654 40.800 -0.598 0.000 1.247 383 D HN 0.482 nan 8.370 nan 0.000 0.489 384 T N 1.978 116.448 114.554 -0.141 0.000 2.921 384 T HA 0.460 4.811 4.350 0.001 0.000 0.297 384 T C -0.696 173.939 174.700 -0.108 0.000 1.013 384 T CA -0.498 61.648 62.100 0.076 0.000 0.990 384 T CB 0.816 69.780 68.868 0.159 0.000 1.023 384 T HN 0.114 nan 8.240 nan 0.000 0.447 385 F N 2.136 122.151 119.950 0.109 0.000 2.507 385 F HA 0.632 5.160 4.527 0.001 0.000 0.325 385 F C 0.315 176.207 175.800 0.153 0.000 1.116 385 F CA -1.060 57.001 58.000 0.102 0.000 0.930 385 F CB 1.793 40.861 39.000 0.114 0.000 1.146 385 F HN 0.402 nan 8.300 nan 0.000 0.447 386 V N 0.883 120.940 119.914 0.238 0.000 2.850 386 V HA 0.753 4.874 4.120 0.001 0.000 0.315 386 V C -0.779 175.424 176.094 0.181 0.000 1.064 386 V CA -0.904 61.521 62.300 0.208 0.000 0.979 386 V CB 1.663 33.552 31.823 0.109 0.000 1.039 386 V HN 0.443 nan 8.190 nan 0.000 0.452 387 V N 3.011 123.016 119.914 0.152 0.000 2.333 387 V HA 0.421 4.542 4.120 0.001 0.000 0.274 387 V C 0.169 176.313 176.094 0.084 0.000 1.028 387 V CA -0.148 62.217 62.300 0.108 0.000 0.851 387 V CB 0.817 32.691 31.823 0.086 0.000 1.000 387 V HN 1.059 nan 8.190 nan 0.000 0.456 388 E N 5.051 125.294 120.200 0.072 0.000 2.109 388 E HA 0.295 4.645 4.350 0.001 0.000 0.278 388 E C -0.064 176.563 176.600 0.045 0.000 0.954 388 E CA -0.660 55.773 56.400 0.054 0.000 0.779 388 E CB 0.932 30.661 29.700 0.048 0.000 1.093 388 E HN 0.855 nan 8.360 nan 0.000 0.401 389 N N 3.255 121.979 118.700 0.039 0.000 2.328 389 N HA 0.070 4.811 4.740 0.001 0.000 0.277 389 N C 0.720 176.246 175.510 0.027 0.000 1.286 389 N CA 0.260 53.329 53.050 0.032 0.000 0.949 389 N CB 0.183 38.687 38.487 0.029 0.000 1.136 389 N HN 0.351 nan 8.380 nan 0.000 0.550 390 A N -1.080 121.754 122.820 0.023 0.000 2.172 390 A HA -0.096 4.224 4.320 0.001 0.000 0.216 390 A C 1.007 178.602 177.584 0.018 0.000 1.154 390 A CA 0.795 52.844 52.037 0.020 0.000 0.701 390 A CB -0.728 18.282 19.000 0.017 0.000 0.789 390 A HN 0.690 nan 8.150 nan 0.000 0.465 391 N N -0.892 117.820 118.700 0.019 0.000 2.280 391 N HA 0.163 4.904 4.740 0.001 0.000 0.192 391 N C 1.105 176.626 175.510 0.019 0.000 1.109 391 N CA 0.909 53.969 53.050 0.017 0.000 0.855 391 N CB 0.489 38.985 38.487 0.016 0.000 0.974 391 N HN 0.583 nan 8.380 nan 0.000 0.482 392 G N 1.150 109.963 108.800 0.022 0.000 2.143 392 G HA2 -0.274 3.687 3.960 0.001 0.000 0.249 392 G HA3 -0.274 3.687 3.960 0.001 0.000 0.249 392 G C -0.363 174.553 174.900 0.025 0.000 0.981 392 G CA -0.123 44.991 45.100 0.023 0.000 0.665 392 G HN 0.414 nan 8.290 nan 0.000 0.528 393 E N -0.011 120.205 120.200 0.027 0.000 2.227 393 E HA 0.479 4.829 4.350 0.001 0.000 0.282 393 E C 0.246 176.868 176.600 0.037 0.000 1.015 393 E CA -0.707 55.710 56.400 0.028 0.000 0.823 393 E CB 2.108 31.823 29.700 0.025 0.000 1.081 393 E HN 0.102 nan 8.360 nan 0.000 0.396 394 V N 3.634 123.572 119.914 0.041 0.000 2.455 394 V HA 0.035 4.156 4.120 0.001 0.000 0.273 394 V C 1.139 177.270 176.094 0.062 0.000 1.045 394 V CA 0.416 62.750 62.300 0.056 0.000 0.976 394 V CB 0.812 32.670 31.823 0.057 0.000 0.993 394 V HN 0.959 nan 8.190 nan 0.000 0.475 395 T N -0.015 114.579 114.554 0.067 0.000 2.959 395 T HA 0.299 4.649 4.350 0.001 0.000 0.254 395 T C 0.095 174.828 174.700 0.054 0.000 1.003 395 T CA -0.084 62.049 62.100 0.054 0.000 0.950 395 T CB 0.286 69.179 68.868 0.042 0.000 1.090 395 T HN 0.625 nan 8.240 nan 0.000 0.503 396 D N 0.307 120.757 120.400 0.083 0.000 2.609 396 D HA 0.634 5.274 4.640 0.001 0.000 0.239 396 D C -1.439 174.966 176.300 0.175 0.000 1.229 396 D CA -0.844 53.187 54.000 0.052 0.000 0.808 396 D CB 1.911 42.731 40.800 0.033 0.000 1.448 396 D HN 0.352 nan 8.370 nan 0.000 0.433 397 F N -0.533 119.417 119.950 -0.001 0.000 2.668 397 F HA 0.777 5.304 4.527 0.001 0.000 0.309 397 F C -2.371 173.479 175.800 0.084 0.000 1.117 397 F CA -1.345 56.682 58.000 0.045 0.000 0.951 397 F CB 0.850 39.856 39.000 0.010 0.000 1.323 397 F HN 0.308 nan 8.300 nan 0.000 0.451 398 L N 1.181 122.638 121.223 0.391 0.000 2.354 398 L HA 1.008 5.349 4.340 0.001 0.000 0.264 398 L C -0.678 176.541 176.870 0.582 0.000 1.008 398 L CA -0.811 54.245 54.840 0.360 0.000 0.819 398 L CB 1.953 44.176 42.059 0.273 0.000 1.339 398 L HN 0.986 nan 8.230 nan 0.000 0.420 399 S N 0.805 116.877 115.700 0.620 0.000 2.550 399 S HA 0.923 5.393 4.470 0.001 0.000 0.270 399 S C -1.031 173.960 174.600 0.652 0.000 1.145 399 S CA -0.673 57.897 58.200 0.617 0.000 0.852 399 S CB 1.429 65.199 63.200 0.949 0.000 1.119 399 S HN 1.195 nan 8.310 nan 0.000 0.465 400 F N -0.874 119.340 119.950 0.440 0.000 2.628 400 F HA 0.777 5.305 4.527 0.001 0.000 0.309 400 F C -1.125 174.756 175.800 0.136 0.000 1.108 400 F CA -1.523 56.601 58.000 0.206 0.000 0.971 400 F CB 0.371 39.362 39.000 -0.015 0.000 1.279 400 F HN 0.790 nan 8.300 nan 0.000 0.441 401 Y N -0.918 119.522 120.300 0.234 0.000 2.488 401 Y HA 0.842 5.393 4.550 0.001 0.000 0.325 401 Y C -0.517 175.564 175.900 0.302 0.000 1.204 401 Y CA -1.424 56.764 58.100 0.145 0.000 1.229 401 Y CB 1.136 39.665 38.460 0.114 0.000 1.274 401 Y HN 0.659 nan 8.280 nan 0.000 0.493 402 T N 4.310 119.193 114.554 0.548 0.000 2.743 402 T HA 0.467 4.817 4.350 0.001 0.000 0.292 402 T C -1.413 173.505 174.700 0.363 0.000 0.972 402 T CA -0.324 62.092 62.100 0.527 0.000 0.967 402 T CB 0.519 69.680 68.868 0.488 0.000 0.926 402 T HN 0.602 nan 8.240 nan 0.000 0.459 403 L N 7.539 128.904 121.223 0.237 0.000 2.529 403 L HA 0.463 4.804 4.340 0.001 0.000 0.260 403 L C -2.625 174.267 176.870 0.037 0.000 0.997 403 L CA -2.013 52.762 54.840 -0.109 0.000 0.885 403 L CB 1.462 43.246 42.059 -0.458 0.000 1.185 403 L HN 0.302 nan 8.230 nan 0.000 0.442 404 P HA 0.335 nan 4.420 nan 0.000 0.274 404 P C -0.868 176.501 177.300 0.115 0.000 1.246 404 P CA -0.237 62.907 63.100 0.074 0.000 0.795 404 P CB 1.288 33.022 31.700 0.057 0.000 1.006 405 S N -0.159 115.629 115.700 0.146 0.000 2.502 405 S HA 0.362 4.833 4.470 0.001 0.000 0.304 405 S C -0.360 174.370 174.600 0.217 0.000 1.097 405 S CA -0.388 57.940 58.200 0.213 0.000 1.045 405 S CB 0.809 64.149 63.200 0.232 0.000 1.019 405 S HN 0.355 nan 8.310 nan 0.000 0.481 406 T N 4.013 118.686 114.554 0.198 0.000 2.928 406 T HA 0.148 4.498 4.350 0.001 0.000 0.305 406 T C 0.507 175.328 174.700 0.201 0.000 1.035 406 T CA -0.108 62.090 62.100 0.163 0.000 1.145 406 T CB -0.094 68.836 68.868 0.103 0.000 0.963 406 T HN 0.363 nan 8.240 nan 0.000 0.545 407 I N 4.770 125.438 120.570 0.163 0.000 2.329 407 I HA 0.132 4.303 4.170 0.001 0.000 0.295 407 I C 0.876 176.941 176.117 -0.088 0.000 1.109 407 I CA 0.026 61.358 61.300 0.053 0.000 1.297 407 I CB -0.890 37.148 38.000 0.063 0.000 1.433 407 I HN 0.641 nan 8.210 nan 0.000 0.509 414 K N 1.434 121.895 120.400 0.102 0.000 2.524 414 K HA 0.102 4.422 4.320 0.001 0.000 0.279 414 K C 0.235 176.894 176.600 0.098 0.000 0.993 414 K CA 0.125 56.454 56.287 0.070 0.000 1.030 414 K CB 0.466 32.980 32.500 0.024 0.000 0.891 414 K HN 0.320 nan 8.250 nan 0.000 0.488 415 S N 2.050 117.799 115.700 0.083 0.000 2.576 415 S HA 0.002 4.473 4.470 0.001 0.000 0.272 415 S C 0.242 174.880 174.600 0.063 0.000 1.352 415 S CA -0.590 57.667 58.200 0.095 0.000 1.021 415 S CB 0.366 63.619 63.200 0.088 0.000 0.887 415 S HN 0.384 nan 8.310 nan 0.000 0.542 416 L N 2.547 123.812 121.223 0.071 0.000 2.418 416 L HA 0.175 4.515 4.340 0.001 0.000 0.274 416 L C 0.428 177.273 176.870 -0.040 0.000 1.135 416 L CA 0.224 55.046 54.840 -0.030 0.000 0.870 416 L CB 0.452 42.433 42.059 -0.130 0.000 1.154 416 L HN 0.614 nan 8.230 nan 0.000 0.462 417 K N 4.435 124.797 120.400 -0.062 0.000 2.267 417 K HA 0.491 4.811 4.320 0.001 0.000 0.282 417 K C -0.696 175.965 176.600 0.102 0.000 1.078 417 K CA -0.376 55.902 56.287 -0.015 0.000 0.903 417 K CB 0.977 33.390 32.500 -0.145 0.000 1.111 417 K HN 0.694 nan 8.250 nan 0.000 0.475 418 A N 2.969 125.893 122.820 0.174 0.000 2.342 418 A HA 0.746 5.066 4.320 0.001 0.000 0.323 418 A C -0.992 176.628 177.584 0.060 0.000 1.125 418 A CA -0.752 51.306 52.037 0.034 0.000 0.785 418 A CB 1.525 20.451 19.000 -0.123 0.000 1.221 418 A HN 0.754 nan 8.150 nan 0.000 0.463 419 A N 1.269 123.796 122.820 -0.489 0.000 2.312 419 A HA 0.728 5.049 4.320 0.001 0.000 0.326 419 A C -1.313 175.663 177.584 -1.014 0.000 1.172 419 A CA -0.314 51.183 52.037 -0.899 0.000 0.821 419 A CB 0.408 18.441 19.000 -1.612 0.000 1.166 419 A HN 0.761 nan 8.150 nan 0.000 0.493 420 Y N 1.130 120.945 120.300 -0.810 0.000 2.331 420 Y HA 0.394 4.945 4.550 0.001 0.000 0.334 420 Y C 0.937 176.491 175.900 -0.576 0.000 0.960 420 Y CA -0.153 57.472 58.100 -0.792 0.000 1.130 420 Y CB 2.120 39.902 38.460 -1.130 0.000 1.164 420 Y HN 0.702 nan 8.280 nan 0.000 0.458 421 S N 3.537 119.066 115.700 -0.284 0.000 2.563 421 S HA 0.014 4.485 4.470 0.001 0.000 0.294 421 S C 0.084 174.893 174.600 0.348 0.000 1.279 421 S CA 0.092 58.386 58.200 0.156 0.000 1.069 421 S CB 0.124 63.520 63.200 0.326 0.000 0.828 421 S HN 0.608 nan 8.310 nan 0.000 0.497 422 F N 4.575 124.687 119.950 0.269 0.000 2.243 422 F HA 0.532 5.059 4.527 0.001 0.000 0.205 422 F C -0.788 175.042 175.800 0.050 0.000 1.141 422 F CA -0.699 57.459 58.000 0.264 0.000 1.193 422 F CB -0.158 39.152 39.000 0.516 0.000 1.576 422 F HN 0.626 nan 8.300 nan 0.000 0.484 423 Y N 1.666 122.163 120.300 0.327 0.000 2.364 423 Y HA 0.404 4.955 4.550 0.001 0.000 0.340 423 Y C -0.652 175.340 175.900 0.153 0.000 0.975 423 Y CA -1.017 57.202 58.100 0.198 0.000 1.089 423 Y CB 1.068 39.668 38.460 0.233 0.000 1.192 423 Y HN 0.130 nan 8.280 nan 0.000 0.454 424 N N 2.717 121.449 118.700 0.053 0.000 2.448 424 N HA 0.437 5.178 4.740 0.001 0.000 0.279 424 N C -1.624 173.540 175.510 -0.577 0.000 1.025 424 N CA -0.414 52.516 53.050 -0.201 0.000 0.898 424 N CB 2.621 41.100 38.487 -0.012 0.000 1.303 424 N HN 0.261 nan 8.380 nan 0.000 0.495 425 V N 2.622 121.954 119.914 -0.969 0.000 2.448 425 V HA 0.339 4.460 4.120 0.001 0.000 0.295 425 V C -0.528 175.216 176.094 -0.584 0.000 1.025 425 V CA -0.743 60.878 62.300 -1.131 0.000 0.859 425 V CB 1.132 32.255 31.823 -1.167 0.000 0.988 425 V HN 0.773 nan 8.190 nan 0.000 0.431 426 H N 1.055 119.845 119.070 -0.466 0.000 2.538 426 H HA 0.726 5.283 4.556 0.001 0.000 0.353 426 H C 0.319 175.616 175.328 -0.051 0.000 1.109 426 H CA -0.059 55.883 56.048 -0.177 0.000 1.192 426 H CB 2.062 31.765 29.762 -0.098 0.000 1.555 426 H HN 0.519 nan 8.280 nan 0.000 0.518 427 T N -0.572 113.969 114.554 -0.022 0.000 2.992 427 T HA 0.093 4.443 4.350 0.001 0.000 0.255 427 T C 0.932 175.664 174.700 0.053 0.000 0.938 427 T CA -0.089 62.004 62.100 -0.011 0.000 0.895 427 T CB 0.234 69.091 68.868 -0.019 0.000 1.221 427 T HN 0.507 nan 8.240 nan 0.000 0.512 428 Q N 0.561 120.402 119.800 0.067 0.000 2.123 428 Q HA 0.284 4.624 4.340 0.001 0.000 0.244 428 Q C -0.240 175.792 176.000 0.055 0.000 0.769 428 Q CA 0.471 56.308 55.803 0.056 0.000 0.938 428 Q CB 1.544 30.304 28.738 0.037 0.000 1.170 428 Q HN 0.429 nan 8.270 nan 0.000 0.469 429 T N 3.614 118.205 114.554 0.061 0.000 2.795 429 T HA 0.442 4.792 4.350 0.001 0.000 0.282 429 T C -2.600 172.113 174.700 0.021 0.000 0.980 429 T CA -1.336 60.783 62.100 0.032 0.000 1.012 429 T CB 1.744 70.624 68.868 0.020 0.000 0.936 429 T HN -0.122 nan 8.240 nan 0.000 0.457 430 P HA 0.076 nan 4.420 nan 0.000 0.266 430 P C 0.900 178.088 177.300 -0.187 0.000 1.195 430 P CA -0.486 62.554 63.100 -0.099 0.000 0.768 430 P CB 0.496 32.152 31.700 -0.073 0.000 0.838 431 L N 4.405 125.392 121.223 -0.395 0.000 2.081 431 L HA -0.181 4.160 4.340 0.001 0.000 0.212 431 L C 1.860 178.577 176.870 -0.254 0.000 1.080 431 L CA 1.827 56.447 54.840 -0.368 0.000 0.754 431 L CB -1.391 40.396 42.059 -0.453 0.000 0.893 431 L HN 0.314 nan 8.230 nan 0.000 0.433 432 L N -0.511 120.609 121.223 -0.173 0.000 2.042 432 L HA -0.228 4.112 4.340 0.001 0.000 0.210 432 L C 2.076 178.850 176.870 -0.160 0.000 1.076 432 L CA 2.014 56.776 54.840 -0.131 0.000 0.749 432 L CB -0.912 41.115 42.059 -0.054 0.000 0.893 432 L HN 0.341 nan 8.230 nan 0.000 0.432 433 D N -0.779 119.543 120.400 -0.130 0.000 2.097 433 D HA -0.174 4.467 4.640 0.001 0.000 0.197 433 D C 2.221 178.440 176.300 -0.136 0.000 0.984 433 D CA 1.223 55.157 54.000 -0.111 0.000 0.826 433 D CB -0.257 40.499 40.800 -0.074 0.000 0.973 433 D HN 0.259 nan 8.370 nan 0.000 0.460 434 L N 0.685 121.821 121.223 -0.145 0.000 2.042 434 L HA -0.160 4.180 4.340 0.001 0.000 0.210 434 L C 2.179 178.924 176.870 -0.208 0.000 1.076 434 L CA 1.445 56.203 54.840 -0.136 0.000 0.749 434 L CB -0.367 41.621 42.059 -0.118 0.000 0.893 434 L HN -0.020 nan 8.230 nan 0.000 0.432 435 M N -2.033 117.358 119.600 -0.349 0.000 2.254 435 M HA -0.081 4.399 4.480 0.001 0.000 0.265 435 M C 2.529 178.588 176.300 -0.401 0.000 1.066 435 M CA 1.344 56.342 55.300 -0.504 0.000 1.123 435 M CB -1.522 30.445 32.600 -1.056 0.000 1.388 435 M HN 0.339 nan 8.290 nan 0.000 0.425 436 S N 0.752 116.283 115.700 -0.283 0.000 2.368 436 S HA -0.167 4.304 4.470 0.001 0.000 0.225 436 S C 1.455 175.923 174.600 -0.221 0.000 1.030 436 S CA 1.605 59.676 58.200 -0.214 0.000 0.999 436 S CB -0.109 63.007 63.200 -0.140 0.000 0.844 436 S HN 0.368 nan 8.310 nan 0.000 0.459 437 D N 1.188 121.471 120.400 -0.194 0.000 2.144 437 D HA 0.065 4.705 4.640 0.001 0.000 0.200 437 D C 2.186 178.353 176.300 -0.222 0.000 0.978 437 D CA 1.137 55.030 54.000 -0.178 0.000 0.833 437 D CB -0.610 40.112 40.800 -0.129 0.000 0.961 437 D HN 0.467 nan 8.370 nan 0.000 0.470 438 A N 0.676 123.349 122.820 -0.244 0.000 1.908 438 A HA -0.149 4.171 4.320 0.001 0.000 0.218 438 A C 2.343 179.604 177.584 -0.537 0.000 1.181 438 A CA 0.990 52.874 52.037 -0.256 0.000 0.627 438 A CB -0.781 18.095 19.000 -0.207 0.000 0.818 438 A HN 0.226 nan 8.150 nan 0.000 0.445 439 L N -0.631 120.205 121.223 -0.644 0.000 2.046 439 L HA -0.166 4.175 4.340 0.001 0.000 0.208 439 L C 2.528 179.198 176.870 -0.333 0.000 1.077 439 L CA 1.147 55.623 54.840 -0.607 0.000 0.747 439 L CB -0.692 41.071 42.059 -0.492 0.000 0.896 439 L HN 0.248 nan 8.230 nan 0.000 0.432 440 V N 0.148 119.913 119.914 -0.249 0.000 2.343 440 V HA -0.277 3.844 4.120 0.001 0.000 0.247 440 V C 2.407 178.426 176.094 -0.125 0.000 1.051 440 V CA 1.642 63.848 62.300 -0.156 0.000 1.036 440 V CB -0.364 31.381 31.823 -0.131 0.000 0.654 440 V HN 0.330 nan 8.190 nan 0.000 0.451 441 L N 0.008 121.135 121.223 -0.161 0.000 2.056 441 L HA -0.134 4.207 4.340 0.001 0.000 0.207 441 L C 2.734 179.637 176.870 0.056 0.000 1.078 441 L CA 1.532 56.316 54.840 -0.093 0.000 0.749 441 L CB -0.797 41.116 42.059 -0.244 0.000 0.901 441 L HN 0.348 nan 8.230 nan 0.000 0.433 442 A N 0.262 123.019 122.820 -0.105 0.000 1.902 442 A HA -0.275 4.046 4.320 0.001 0.000 0.217 442 A C 2.305 180.010 177.584 0.202 0.000 1.181 442 A CA 2.136 54.150 52.037 -0.039 0.000 0.623 442 A CB -0.439 18.297 19.000 -0.440 0.000 0.818 442 A HN 0.272 nan 8.150 nan 0.000 0.443 443 K N -0.323 120.095 120.400 0.030 0.000 2.032 443 K HA -0.075 4.245 4.320 0.001 0.000 0.209 443 K C 1.934 178.566 176.600 0.053 0.000 1.048 443 K CA 2.071 58.376 56.287 0.030 0.000 0.927 443 K CB -0.438 32.041 32.500 -0.035 0.000 0.712 443 K HN 0.472 nan 8.250 nan 0.000 0.441 444 M N 0.225 119.855 119.600 0.050 0.000 2.149 444 M HA -0.170 4.311 4.480 0.001 0.000 0.261 444 M C 1.606 177.956 176.300 0.083 0.000 1.064 444 M CA 1.738 57.071 55.300 0.055 0.000 1.102 444 M CB -0.101 32.530 32.600 0.051 0.000 1.369 444 M HN 0.024 nan 8.290 nan 0.000 0.408 445 K N -0.269 120.227 120.400 0.160 0.000 2.487 445 K HA 0.136 4.456 4.320 0.001 0.000 0.192 445 K C 0.911 177.483 176.600 -0.048 0.000 1.027 445 K CA 0.509 56.880 56.287 0.140 0.000 1.054 445 K CB 0.118 32.836 32.500 0.363 0.000 0.824 445 K HN 0.540 nan 8.250 nan 0.000 0.510 446 G N 1.095 109.882 108.800 -0.021 0.000 2.132 446 G HA2 -0.256 3.705 3.960 0.001 0.000 0.234 446 G HA3 -0.256 3.705 3.960 0.001 0.000 0.234 446 G C -0.100 174.697 174.900 -0.172 0.000 0.989 446 G CA -0.509 44.527 45.100 -0.106 0.000 0.676 446 G HN 0.163 nan 8.290 nan 0.000 0.522 447 F N 0.999 120.926 119.950 -0.038 0.000 2.459 447 F HA 0.361 4.889 4.527 0.001 0.000 0.346 447 F C 1.488 177.213 175.800 -0.125 0.000 1.128 447 F CA 0.187 58.139 58.000 -0.079 0.000 1.268 447 F CB 0.684 39.632 39.000 -0.088 0.000 1.161 447 F HN -0.022 nan 8.300 nan 0.000 0.583 448 D N 0.716 121.124 120.400 0.012 0.000 2.301 448 D HA 0.065 4.705 4.640 0.001 0.000 0.206 448 D C -0.072 176.096 176.300 -0.219 0.000 0.979 448 D CA 0.872 54.795 54.000 -0.128 0.000 0.874 448 D CB 0.887 41.569 40.800 -0.197 0.000 0.968 448 D HN 0.194 nan 8.370 nan 0.000 0.510 449 V N 0.099 119.883 119.914 -0.218 0.000 3.012 449 V HA 0.444 4.564 4.120 0.001 0.000 0.307 449 V C -2.049 173.910 176.094 -0.225 0.000 1.166 449 V CA -0.979 61.142 62.300 -0.298 0.000 0.974 449 V CB 2.839 34.321 31.823 -0.568 0.000 1.040 449 V HN -0.077 nan 8.190 nan 0.000 0.428 450 F N 5.876 125.613 119.950 -0.355 0.000 2.449 450 F HA 0.645 5.173 4.527 0.001 0.000 0.342 450 F C -0.036 175.662 175.800 -0.170 0.000 1.127 450 F CA -0.405 57.381 58.000 -0.357 0.000 0.975 450 F CB 1.486 40.265 39.000 -0.368 0.000 1.146 450 F HN 0.538 nan 8.300 nan 0.000 0.444 451 N N 4.499 122.915 118.700 -0.474 0.000 2.399 451 N HA 0.749 5.490 4.740 0.001 0.000 0.295 451 N C -1.287 174.299 175.510 0.127 0.000 1.048 451 N CA -0.461 52.511 53.050 -0.130 0.000 0.886 451 N CB 2.027 40.112 38.487 -0.671 0.000 1.185 451 N HN 0.692 nan 8.380 nan 0.000 0.487 452 A N 1.738 124.859 122.820 0.502 0.000 2.549 452 A HA 0.633 4.954 4.320 0.001 0.000 0.297 452 A C -0.720 177.035 177.584 0.285 0.000 1.061 452 A CA -0.606 51.649 52.037 0.364 0.000 0.690 452 A CB 1.061 20.232 19.000 0.285 0.000 1.287 452 A HN 0.535 nan 8.150 nan 0.000 0.402 453 L N 0.649 121.915 121.223 0.072 0.000 2.454 453 L HA 0.329 4.670 4.340 0.001 0.000 0.256 453 L C 0.794 177.574 176.870 -0.149 0.000 1.136 453 L CA -0.631 54.158 54.840 -0.085 0.000 0.804 453 L CB 0.875 42.810 42.059 -0.207 0.000 1.181 453 L HN 0.913 nan 8.230 nan 0.000 0.469 454 D N 0.283 120.609 120.400 -0.124 0.000 2.325 454 D HA 0.103 4.743 4.640 0.001 0.000 0.234 454 D C 0.090 176.248 176.300 -0.237 0.000 1.122 454 D CA -0.244 53.604 54.000 -0.253 0.000 0.850 454 D CB -0.385 40.358 40.800 -0.094 0.000 0.921 454 D HN 0.153 nan 8.370 nan 0.000 0.513 455 L N -3.113 117.972 121.223 -0.229 0.000 2.567 455 L HA 0.481 4.821 4.340 0.001 0.000 0.238 455 L C 1.400 178.100 176.870 -0.283 0.000 1.168 455 L CA -1.308 53.373 54.840 -0.265 0.000 0.817 455 L CB -0.542 41.325 42.059 -0.320 0.000 1.409 455 L HN -0.085 nan 8.230 nan 0.000 0.502 456 M N -1.658 117.699 119.600 -0.405 0.000 7.319 456 M HA -0.336 4.145 4.480 0.001 0.000 0.312 456 M C 0.837 177.115 176.300 -0.036 0.000 0.480 456 M CA 2.194 57.213 55.300 -0.469 0.000 1.311 456 M CB -1.026 31.249 32.600 -0.542 0.000 0.421 456 M HN 0.844 nan 8.290 nan 0.000 0.892 457 E N 0.378 120.651 120.200 0.122 0.000 2.419 457 E HA 0.135 4.486 4.350 0.001 0.000 0.190 457 E C 0.815 177.360 176.600 -0.091 0.000 1.040 457 E CA -0.050 56.415 56.400 0.107 0.000 0.900 457 E CB -0.313 29.554 29.700 0.279 0.000 1.054 457 E HN 0.443 nan 8.360 nan 0.000 0.462 458 N N 1.302 119.843 118.700 -0.265 0.000 2.223 458 N HA -0.149 4.592 4.740 0.001 0.000 0.185 458 N C 1.377 176.218 175.510 -1.115 0.000 1.016 458 N CA 0.751 53.322 53.050 -0.799 0.000 0.863 458 N CB 0.071 38.163 38.487 -0.658 0.000 0.983 458 N HN 0.081 nan 8.380 nan 0.000 0.429 459 K N 0.290 120.295 120.400 -0.658 0.000 2.281 459 K HA -0.097 4.223 4.320 0.001 0.000 0.203 459 K C 2.084 178.393 176.600 -0.485 0.000 1.046 459 K CA 1.404 57.330 56.287 -0.600 0.000 0.938 459 K CB -0.150 32.136 32.500 -0.357 0.000 0.737 459 K HN 0.375 nan 8.250 nan 0.000 0.458 460 T N -1.136 113.195 114.554 -0.371 0.000 3.072 460 T HA -0.099 4.252 4.350 0.001 0.000 0.266 460 T C 1.408 176.032 174.700 -0.126 0.000 1.127 460 T CA 0.663 62.652 62.100 -0.185 0.000 1.107 460 T CB -0.246 68.585 68.868 -0.062 0.000 0.910 460 T HN 0.342 nan 8.240 nan 0.000 0.513 461 F N -1.115 118.698 119.950 -0.229 0.000 2.834 461 F HA 0.540 5.068 4.527 0.001 0.000 0.332 461 F C 1.372 177.018 175.800 -0.258 0.000 1.056 461 F CA -1.009 56.867 58.000 -0.208 0.000 1.178 461 F CB -0.308 38.582 39.000 -0.182 0.000 1.037 461 F HN -0.012 nan 8.300 nan 0.000 0.580 462 L N 1.111 121.882 121.223 -0.753 0.000 1.970 462 L HA -0.167 4.174 4.340 0.001 0.000 0.212 462 L C 2.475 179.255 176.870 -0.150 0.000 1.071 462 L CA 2.204 56.591 54.840 -0.755 0.000 0.751 462 L CB -0.711 40.453 42.059 -1.491 0.000 0.889 462 L HN 0.203 nan 8.230 nan 0.000 0.432 463 E N -0.064 120.008 120.200 -0.214 0.000 2.072 463 E HA -0.215 4.136 4.350 0.001 0.000 0.191 463 E C 2.224 178.877 176.600 0.089 0.000 0.985 463 E CA 0.987 57.409 56.400 0.037 0.000 0.801 463 E CB -0.008 29.703 29.700 0.019 0.000 0.750 463 E HN 0.394 nan 8.360 nan 0.000 0.452 464 K N 0.484 120.913 120.400 0.048 0.000 2.103 464 K HA -0.093 4.227 4.320 0.001 0.000 0.207 464 K C 1.681 178.347 176.600 0.110 0.000 1.048 464 K CA 0.852 57.177 56.287 0.065 0.000 0.930 464 K CB 0.010 32.537 32.500 0.046 0.000 0.716 464 K HN 0.130 nan 8.250 nan 0.000 0.444 465 L N 0.588 121.935 121.223 0.205 0.000 2.685 465 L HA 0.112 4.453 4.340 0.001 0.000 0.233 465 L C -0.198 176.825 176.870 0.255 0.000 1.173 465 L CA 0.055 55.039 54.840 0.240 0.000 0.961 465 L CB -0.051 42.213 42.059 0.342 0.000 1.217 465 L HN 0.150 nan 8.230 nan 0.000 0.478 466 K N -1.074 119.476 120.400 0.250 0.000 3.230 466 K HA -0.197 4.123 4.320 0.001 0.000 0.285 466 K C -0.139 176.627 176.600 0.277 0.000 1.196 466 K CA 0.410 56.835 56.287 0.230 0.000 0.838 466 K CB -2.089 30.508 32.500 0.162 0.000 1.262 466 K HN 0.117 nan 8.250 nan 0.000 0.492 467 F N 1.084 121.154 119.950 0.201 0.000 2.506 467 F HA 0.265 4.793 4.527 0.001 0.000 0.351 467 F C 1.655 177.645 175.800 0.316 0.000 1.136 467 F CA 0.523 58.674 58.000 0.252 0.000 1.298 467 F CB 0.809 40.005 39.000 0.326 0.000 1.145 467 F HN 0.091 nan 8.300 nan 0.000 0.593 468 G N 3.002 111.892 108.800 0.150 0.000 2.452 468 G HA2 0.528 4.489 3.960 0.001 0.000 0.324 468 G HA3 0.528 4.489 3.960 0.001 0.000 0.324 468 G C -1.217 173.399 174.900 -0.473 0.000 1.214 468 G CA -0.816 44.203 45.100 -0.135 0.000 0.947 468 G HN 0.698 nan 8.290 nan 0.000 0.478 469 I N 1.627 121.681 120.570 -0.859 0.000 2.648 469 I HA 0.390 4.560 4.170 0.001 0.000 0.284 469 I C 1.196 177.073 176.117 -0.400 0.000 1.153 469 I CA 0.075 60.657 61.300 -1.196 0.000 1.426 469 I CB 0.694 37.866 38.000 -1.381 0.000 1.381 469 I HN 0.507 nan 8.210 nan 0.000 0.571 470 G N 5.359 114.038 108.800 -0.201 0.000 2.557 470 G HA2 0.213 4.174 3.960 0.001 0.000 0.292 470 G HA3 0.213 4.174 3.960 0.001 0.000 0.292 470 G C -0.896 173.981 174.900 -0.038 0.000 1.237 470 G CA -0.593 44.531 45.100 0.041 0.000 0.978 470 G HN 0.617 nan 8.290 nan 0.000 0.498 471 D N -0.299 120.090 120.400 -0.019 0.000 2.264 471 D HA 0.513 5.154 4.640 0.001 0.000 0.249 471 D C 0.907 177.218 176.300 0.019 0.000 1.070 471 D CA 1.279 55.266 54.000 -0.021 0.000 0.912 471 D CB 1.348 42.124 40.800 -0.039 0.000 1.193 471 D HN 0.896 nan 8.370 nan 0.000 0.427 472 G N 1.844 110.656 108.800 0.021 0.000 2.796 472 G HA2 -0.179 3.781 3.960 0.001 0.000 0.571 472 G HA3 -0.179 3.781 3.960 0.001 0.000 0.571 472 G C -0.755 174.193 174.900 0.079 0.000 1.370 472 G CA -0.807 44.322 45.100 0.050 0.000 0.856 472 G HN 0.549 nan 8.290 nan 0.000 0.538 473 N N -1.234 117.521 118.700 0.091 0.000 2.312 473 N HA 0.622 5.362 4.740 0.001 0.000 0.296 473 N C -1.280 174.301 175.510 0.119 0.000 1.193 473 N CA -0.650 52.456 53.050 0.094 0.000 0.773 473 N CB 2.248 40.771 38.487 0.060 0.000 1.435 473 N HN 0.674 nan 8.380 nan 0.000 0.484 474 L N 1.986 123.268 121.223 0.098 0.000 2.294 474 L HA 0.299 4.640 4.340 0.001 0.000 0.283 474 L C -0.687 176.204 176.870 0.034 0.000 1.015 474 L CA -0.392 54.494 54.840 0.077 0.000 0.831 474 L CB 0.769 42.859 42.059 0.052 0.000 1.217 474 L HN 0.287 nan 8.230 nan 0.000 0.420 475 Q N 4.302 124.083 119.800 -0.033 0.000 2.243 475 Q HA 0.267 4.608 4.340 0.001 0.000 0.252 475 Q C -1.294 174.463 176.000 -0.405 0.000 0.909 475 Q CA -0.079 55.594 55.803 -0.216 0.000 0.922 475 Q CB 1.404 29.956 28.738 -0.310 0.000 1.215 475 Q HN 0.533 nan 8.270 nan 0.000 0.427 476 Y N 1.496 121.481 120.300 -0.526 0.000 2.342 476 Y HA 0.357 4.908 4.550 0.001 0.000 0.334 476 Y C -0.625 174.844 175.900 -0.719 0.000 1.067 476 Y CA -0.410 57.425 58.100 -0.441 0.000 1.128 476 Y CB 1.166 39.474 38.460 -0.253 0.000 1.200 476 Y HN 0.458 nan 8.280 nan 0.000 0.464 477 Y N 2.451 122.551 120.300 -0.333 0.000 2.524 477 Y HA 0.614 5.164 4.550 0.001 0.000 0.347 477 Y C -0.906 174.713 175.900 -0.469 0.000 1.005 477 Y CA -1.167 56.595 58.100 -0.563 0.000 1.025 477 Y CB 1.621 39.320 38.460 -1.268 0.000 1.275 477 Y HN 0.310 nan 8.280 nan 0.000 0.460 478 L N 2.286 123.502 121.223 -0.012 0.000 2.346 478 L HA 0.446 4.787 4.340 0.001 0.000 0.274 478 L C -1.329 175.754 176.870 0.354 0.000 1.007 478 L CA -1.079 53.866 54.840 0.177 0.000 0.818 478 L CB 1.907 44.117 42.059 0.252 0.000 1.284 478 L HN 0.602 nan 8.230 nan 0.000 0.424 479 Y N 3.034 123.572 120.300 0.397 0.000 2.326 479 Y HA 0.199 4.749 4.550 0.001 0.000 0.337 479 Y C 0.836 176.949 175.900 0.355 0.000 1.023 479 Y CA -0.223 58.130 58.100 0.422 0.000 1.143 479 Y CB 0.835 39.559 38.460 0.439 0.000 1.183 479 Y HN 0.767 nan 8.280 nan 0.000 0.485 480 N N 4.079 122.740 118.700 -0.064 0.000 2.735 480 N HA -0.250 4.491 4.740 0.001 0.000 0.248 480 N C -1.778 173.916 175.510 0.307 0.000 1.083 480 N CA 1.217 54.300 53.050 0.055 0.000 0.703 480 N CB -1.063 37.523 38.487 0.164 0.000 1.005 480 N HN 0.750 nan 8.380 nan 0.000 0.550 481 W N 1.200 122.537 121.300 0.061 0.000 2.642 481 W HA 0.292 4.952 4.660 0.000 0.000 0.304 481 W C -0.786 175.758 176.519 0.041 0.000 1.023 481 W CA -0.738 56.651 57.345 0.073 0.000 1.290 481 W CB 0.488 30.018 29.460 0.117 0.000 1.190 481 W HN 0.049 nan 8.180 nan 0.000 0.374 482 K N 5.298 125.539 120.400 -0.266 0.000 2.276 482 K HA 0.502 4.823 4.320 0.001 0.000 0.285 482 K C -0.244 176.171 176.600 -0.308 0.000 1.062 482 K CA 0.316 56.477 56.287 -0.211 0.000 0.918 482 K CB 0.479 32.849 32.500 -0.217 0.000 1.055 482 K HN 0.479 nan 8.250 nan 0.000 0.477 483 C N 1.815 121.030 119.300 -0.143 0.000 3.321 483 C HA 0.615 5.076 4.460 0.001 0.000 0.329 483 C C -2.987 171.905 174.990 -0.163 0.000 1.394 483 C CA -2.289 56.602 59.018 -0.212 0.000 1.291 483 C CB 1.019 28.878 27.740 0.199 0.000 1.606 483 C HN 0.577 nan 8.230 nan 0.000 0.463 484 P HA 0.244 nan 4.420 nan 0.000 0.271 484 P C 0.151 177.495 177.300 0.074 0.000 1.218 484 P CA 0.482 63.489 63.100 -0.156 0.000 0.780 484 P CB 0.659 32.196 31.700 -0.271 0.000 0.901 485 S N 3.245 118.970 115.700 0.042 0.000 2.584 485 S HA 0.496 4.967 4.470 0.001 0.000 0.270 485 S C 0.155 174.824 174.600 0.115 0.000 1.346 485 S CA -0.430 57.809 58.200 0.065 0.000 1.018 485 S CB -0.054 63.151 63.200 0.009 0.000 0.899 485 S HN 0.504 nan 8.310 nan 0.000 0.542 486 M N 0.685 120.337 119.600 0.088 0.000 2.619 486 M HA 0.761 5.242 4.480 0.001 0.000 0.297 486 M C 0.052 176.368 176.300 0.027 0.000 1.229 486 M CA -0.985 54.377 55.300 0.104 0.000 0.860 486 M CB 1.473 34.149 32.600 0.126 0.000 1.741 486 M HN 0.715 nan 8.290 nan 0.000 0.462 487 G N 0.337 109.158 108.800 0.036 0.000 2.569 487 G HA2 0.445 4.406 3.960 0.001 0.000 0.249 487 G HA3 0.445 4.406 3.960 0.001 0.000 0.249 487 G C 0.779 175.648 174.900 -0.053 0.000 1.216 487 G CA -0.164 44.934 45.100 -0.004 0.000 0.845 487 G HN 1.057 nan 8.290 nan 0.000 0.568 488 A N 0.745 123.519 122.820 -0.076 0.000 1.958 488 A HA -0.139 4.182 4.320 0.001 0.000 0.221 488 A C 2.162 179.653 177.584 -0.155 0.000 1.178 488 A CA 2.103 54.060 52.037 -0.133 0.000 0.642 488 A CB -0.296 18.642 19.000 -0.104 0.000 0.816 488 A HN 0.757 nan 8.150 nan 0.000 0.453 489 E N -0.410 119.732 120.200 -0.096 0.000 2.418 489 E HA -0.136 4.215 4.350 0.001 0.000 0.197 489 E C 0.857 177.455 176.600 -0.004 0.000 1.026 489 E CA 0.896 57.254 56.400 -0.069 0.000 0.862 489 E CB -0.184 29.496 29.700 -0.034 0.000 0.799 489 E HN 0.440 nan 8.360 nan 0.000 0.518 490 K N 0.816 121.196 120.400 -0.033 0.000 2.367 490 K HA 0.196 4.516 4.320 0.001 0.000 0.194 490 K C 0.264 176.810 176.600 -0.091 0.000 1.027 490 K CA -0.054 56.229 56.287 -0.006 0.000 1.075 490 K CB 0.852 33.360 32.500 0.014 0.000 0.845 490 K HN 0.005 nan 8.250 nan 0.000 0.529 491 V N 1.104 120.872 119.914 -0.243 0.000 2.488 491 V HA 0.270 4.391 4.120 0.001 0.000 0.277 491 V C 1.070 176.863 176.094 -0.501 0.000 1.046 491 V CA -0.140 61.924 62.300 -0.394 0.000 0.986 491 V CB 1.162 32.618 31.823 -0.612 0.000 0.989 491 V HN 0.322 nan 8.190 nan 0.000 0.475 492 G N 4.752 113.321 108.800 -0.385 0.000 4.432 492 G HA2 0.468 4.429 3.960 0.001 0.000 0.294 492 G HA3 0.468 4.429 3.960 0.001 0.000 0.294 492 G C -0.810 174.066 174.900 -0.039 0.000 1.141 492 G CA -0.033 44.817 45.100 -0.418 0.000 0.895 492 G HN 0.510 nan 8.290 nan 0.000 0.548 493 L N 0.857 122.031 121.223 -0.082 0.000 2.406 493 L HA 0.753 5.094 4.340 0.001 0.000 0.272 493 L C -1.245 175.691 176.870 0.111 0.000 0.980 493 L CA -0.862 54.048 54.840 0.117 0.000 0.831 493 L CB 2.344 44.488 42.059 0.142 0.000 1.253 493 L HN -0.111 nan 8.230 nan 0.000 0.406 494 V N 6.186 126.128 119.914 0.047 0.000 2.444 494 V HA 0.533 4.654 4.120 0.001 0.000 0.294 494 V C -0.118 176.094 176.094 0.196 0.000 1.022 494 V CA -0.522 61.814 62.300 0.061 0.000 0.850 494 V CB 1.562 33.268 31.823 -0.196 0.000 0.992 494 V HN 0.636 nan 8.190 nan 0.000 0.426 495 L N 3.472 124.803 121.223 0.180 0.000 2.322 495 L HA 0.611 4.952 4.340 0.001 0.000 0.269 495 L C 0.012 176.909 176.870 0.044 0.000 1.012 495 L CA -0.892 53.983 54.840 0.059 0.000 0.815 495 L CB 1.847 43.903 42.059 -0.005 0.000 1.295 495 L HN 0.527 nan 8.230 nan 0.000 0.438 496 Q N 0.000 119.732 119.800 -0.114 0.000 2.315 496 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 496 Q CA 0.000 55.702 55.803 -0.168 0.000 1.022 496 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481