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 1tik_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSKVLVLKS SILAGYSQSN QLSDYFVEQW REKHSADEIT VRDLAANPIP DATA SEQUENCE VLDGELVGAL RPSDAPLTPR QQEALALSDE LIAELKAHDV IVIAAPXYNF DATA SEQUENCE NISTQLKNYF DLVARAGVTF RYTENGPEGL VTGKKAIVIT SRGGIHKDGP DATA SEQUENCE TDLVTPYLST FLGFIGITDV KFVFAEGIAY GPEXAAKAQS DAKAAIDSIV DATA SEQUENCE SAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.645 174.600 0.074 0.000 1.055 2 S CA 0.000 58.231 58.200 0.052 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 L N 2.097 123.364 121.223 0.072 0.000 2.482 3 L HA 0.767 5.108 4.340 0.001 0.000 0.273 3 L C 0.056 176.978 176.870 0.087 0.000 1.228 3 L CA 0.234 55.130 54.840 0.093 0.000 0.827 3 L CB 0.460 42.564 42.059 0.075 0.000 1.099 3 L HN 0.333 nan 8.230 nan 0.000 0.494 4 S N -0.027 115.741 115.700 0.113 0.000 2.688 4 S HA 0.603 5.073 4.470 0.001 0.000 0.275 4 S C -1.146 173.494 174.600 0.067 0.000 1.175 4 S CA -1.234 57.017 58.200 0.083 0.000 0.818 4 S CB 1.602 64.867 63.200 0.109 0.000 1.157 4 S HN 0.703 nan 8.310 nan 0.000 0.482 5 K N 0.712 121.115 120.400 0.005 0.000 2.244 5 K HA 0.713 5.033 4.320 0.001 0.000 0.260 5 K C -1.496 175.132 176.600 0.047 0.000 0.951 5 K CA -0.787 55.493 56.287 -0.011 0.000 0.826 5 K CB 2.054 34.420 32.500 -0.223 0.000 1.108 5 K HN 0.451 nan 8.250 nan 0.000 0.433 6 V N 4.013 123.957 119.914 0.051 0.000 2.459 6 V HA 0.343 4.464 4.120 0.001 0.000 0.295 6 V C -0.799 175.253 176.094 -0.070 0.000 1.029 6 V CA -1.000 61.226 62.300 -0.123 0.000 0.874 6 V CB 1.428 32.986 31.823 -0.442 0.000 0.985 6 V HN 0.541 nan 8.190 nan 0.000 0.438 7 L N 6.364 127.441 121.223 -0.244 0.000 2.322 7 L HA 0.758 5.099 4.340 0.001 0.000 0.281 7 L C -0.601 176.076 176.870 -0.322 0.000 1.014 7 L CA -0.010 54.567 54.840 -0.437 0.000 0.815 7 L CB 1.820 43.530 42.059 -0.581 0.000 1.247 7 L HN 0.446 nan 8.230 nan 0.000 0.421 8 V N 6.602 126.348 119.914 -0.281 0.000 2.444 8 V HA 0.458 4.578 4.120 0.001 0.000 0.294 8 V C -0.305 175.640 176.094 -0.247 0.000 1.022 8 V CA -0.510 61.635 62.300 -0.258 0.000 0.850 8 V CB 1.566 33.276 31.823 -0.188 0.000 0.992 8 V HN 0.596 nan 8.190 nan 0.000 0.426 9 L N 5.443 126.501 121.223 -0.274 0.000 2.305 9 L HA 0.572 4.913 4.340 0.001 0.000 0.284 9 L C 0.004 176.722 176.870 -0.254 0.000 1.013 9 L CA -0.488 54.167 54.840 -0.309 0.000 0.819 9 L CB 1.460 43.261 42.059 -0.430 0.000 1.227 9 L HN 0.514 nan 8.230 nan 0.000 0.417 10 K N 1.393 121.666 120.400 -0.211 0.000 2.185 10 K HA 0.358 4.678 4.320 0.001 0.000 0.269 10 K C 0.379 176.884 176.600 -0.158 0.000 0.987 10 K CA -0.288 55.905 56.287 -0.156 0.000 0.865 10 K CB 1.756 34.192 32.500 -0.106 0.000 1.090 10 K HN 0.652 nan 8.250 nan 0.000 0.450 11 S N -0.187 115.429 115.700 -0.140 0.000 2.780 11 S HA 0.032 4.503 4.470 0.001 0.000 0.248 11 S C 0.464 175.043 174.600 -0.036 0.000 1.036 11 S CA -0.545 57.583 58.200 -0.121 0.000 1.061 11 S CB 0.526 63.614 63.200 -0.186 0.000 1.037 11 S HN 0.382 nan 8.310 nan 0.000 0.584 12 S N 1.834 117.529 115.700 -0.008 0.000 2.576 12 S HA 0.411 4.882 4.470 0.001 0.000 0.276 12 S C 1.010 175.684 174.600 0.123 0.000 1.339 12 S CA -0.540 57.722 58.200 0.104 0.000 1.039 12 S CB 0.142 63.389 63.200 0.080 0.000 0.902 12 S HN 0.593 nan 8.310 nan 0.000 0.516 13 I N 2.177 122.858 120.570 0.186 0.000 3.976 13 I HA 0.308 4.479 4.170 0.001 0.000 0.337 13 I C 0.444 176.590 176.117 0.048 0.000 1.359 13 I CA 0.147 61.486 61.300 0.066 0.000 1.098 13 I CB -0.064 37.927 38.000 -0.015 0.000 1.027 13 I HN 0.463 nan 8.210 nan 0.000 0.394 14 L N 1.539 122.817 121.223 0.093 0.000 2.611 14 L HA 0.474 4.814 4.340 0.001 0.000 0.229 14 L C 1.737 178.676 176.870 0.114 0.000 1.137 14 L CA 0.324 55.235 54.840 0.118 0.000 0.901 14 L CB -0.561 41.590 42.059 0.152 0.000 1.098 14 L HN 0.512 nan 8.230 nan 0.000 0.456 15 A N 1.259 124.109 122.820 0.051 0.000 5.391 15 A HA -0.354 3.966 4.320 0.001 0.000 0.315 15 A C 1.721 179.277 177.584 -0.046 0.000 1.874 15 A CA 1.367 53.401 52.037 -0.006 0.000 0.714 15 A CB -1.926 17.058 19.000 -0.028 0.000 1.335 15 A HN 0.436 nan 8.150 nan 0.000 0.382 16 G N -3.270 105.434 108.800 -0.160 0.000 2.498 16 G HA2 0.058 4.018 3.960 0.001 0.000 0.219 16 G HA3 0.058 4.018 3.960 0.001 0.000 0.219 16 G C 1.012 175.770 174.900 -0.236 0.000 1.119 16 G CA 1.835 46.792 45.100 -0.237 0.000 0.766 16 G HN 0.734 nan 8.290 nan 0.000 0.552 17 Y N 0.772 121.080 120.300 0.013 0.000 2.511 17 Y HA 0.296 4.846 4.550 0.001 0.000 0.279 17 Y C 1.865 177.779 175.900 0.023 0.000 1.157 17 Y CA -0.717 57.392 58.100 0.015 0.000 1.300 17 Y CB -0.145 38.321 38.460 0.010 0.000 1.052 17 Y HN 0.104 nan 8.280 nan 0.000 0.529 18 S N 1.000 116.780 115.700 0.134 0.000 2.525 18 S HA -0.050 4.421 4.470 0.001 0.000 0.285 18 S C 1.287 175.935 174.600 0.080 0.000 1.283 18 S CA -0.449 57.813 58.200 0.103 0.000 1.072 18 S CB 0.639 63.878 63.200 0.066 0.000 0.867 18 S HN 0.314 nan 8.310 nan 0.000 0.492 19 Q N 3.440 123.288 119.800 0.080 0.000 2.083 19 Q HA -0.060 4.280 4.340 0.001 0.000 0.198 19 Q C 2.483 178.510 176.000 0.045 0.000 0.969 19 Q CA 1.796 57.636 55.803 0.063 0.000 0.838 19 Q CB -0.880 27.896 28.738 0.064 0.000 0.900 19 Q HN 0.960 nan 8.270 nan 0.000 0.436 20 S N 0.977 116.694 115.700 0.029 0.000 2.406 20 S HA -0.056 4.414 4.470 0.001 0.000 0.228 20 S C 1.582 176.186 174.600 0.007 0.000 1.020 20 S CA 0.896 59.098 58.200 0.004 0.000 0.965 20 S CB -0.145 63.034 63.200 -0.036 0.000 0.798 20 S HN 0.227 nan 8.310 nan 0.000 0.488 21 N N 1.906 120.613 118.700 0.013 0.000 2.270 21 N HA -0.002 4.738 4.740 0.001 0.000 0.181 21 N C 1.912 177.445 175.510 0.038 0.000 1.016 21 N CA 1.159 54.215 53.050 0.010 0.000 0.870 21 N CB -0.452 38.037 38.487 0.003 0.000 0.979 21 N HN 0.613 nan 8.380 nan 0.000 0.431 22 Q N 0.339 120.168 119.800 0.049 0.000 2.079 22 Q HA 0.034 4.374 4.340 0.001 0.000 0.200 22 Q C 2.082 178.149 176.000 0.112 0.000 0.974 22 Q CA 0.836 56.680 55.803 0.068 0.000 0.840 22 Q CB -0.055 28.716 28.738 0.055 0.000 0.898 22 Q HN 0.328 nan 8.270 nan 0.000 0.430 23 L N -0.136 121.148 121.223 0.101 0.000 2.141 23 L HA -0.155 4.185 4.340 0.001 0.000 0.209 23 L C 2.371 179.374 176.870 0.221 0.000 1.094 23 L CA 0.722 55.656 54.840 0.157 0.000 0.763 23 L CB -0.243 41.878 42.059 0.104 0.000 0.908 23 L HN 0.131 nan 8.230 nan 0.000 0.437 24 S N -0.351 115.424 115.700 0.126 0.000 2.368 24 S HA -0.171 4.300 4.470 0.001 0.000 0.224 24 S C 1.506 176.207 174.600 0.168 0.000 1.029 24 S CA 1.285 59.547 58.200 0.104 0.000 0.988 24 S CB -0.233 62.967 63.200 0.000 0.000 0.838 24 S HN 0.438 nan 8.310 nan 0.000 0.462 25 D N 0.123 120.608 120.400 0.142 0.000 2.144 25 D HA -0.079 4.561 4.640 0.001 0.000 0.200 25 D C 1.597 178.003 176.300 0.176 0.000 0.978 25 D CA 0.855 54.934 54.000 0.132 0.000 0.833 25 D CB -0.357 40.504 40.800 0.101 0.000 0.961 25 D HN 0.457 nan 8.370 nan 0.000 0.470 26 Y N 0.452 120.814 120.300 0.104 0.000 2.181 26 Y HA -0.223 4.327 4.550 0.001 0.000 0.288 26 Y C 2.133 178.109 175.900 0.126 0.000 1.146 26 Y CA 1.201 59.359 58.100 0.097 0.000 1.164 26 Y CB -0.614 37.900 38.460 0.091 0.000 0.982 26 Y HN -0.073 nan 8.280 nan 0.000 0.515 27 F N -0.292 119.694 119.950 0.059 0.000 2.095 27 F HA -0.263 4.264 4.527 0.001 0.000 0.298 27 F C 2.179 177.986 175.800 0.012 0.000 1.104 27 F CA 2.134 60.142 58.000 0.015 0.000 1.232 27 F CB -0.684 38.347 39.000 0.052 0.000 0.987 27 F HN -0.096 nan 8.300 nan 0.000 0.475 28 V N 0.527 120.592 119.914 0.252 0.000 2.287 28 V HA -0.319 3.802 4.120 0.001 0.000 0.248 28 V C 2.225 178.353 176.094 0.056 0.000 1.053 28 V CA 2.372 64.778 62.300 0.176 0.000 1.027 28 V CB -0.809 31.096 31.823 0.136 0.000 0.646 28 V HN 0.368 nan 8.190 nan 0.000 0.447 29 E N -0.410 119.780 120.200 -0.018 0.000 2.058 29 E HA -0.260 4.091 4.350 0.001 0.000 0.194 29 E C 2.415 178.931 176.600 -0.141 0.000 0.997 29 E CA 1.386 57.746 56.400 -0.067 0.000 0.801 29 E CB -0.182 29.470 29.700 -0.079 0.000 0.746 29 E HN 0.558 nan 8.360 nan 0.000 0.450 30 Q N -0.140 119.480 119.800 -0.300 0.000 2.079 30 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 30 Q C 1.911 177.797 176.000 -0.189 0.000 0.974 30 Q CA 0.944 56.551 55.803 -0.327 0.000 0.840 30 Q CB -0.519 27.905 28.738 -0.523 0.000 0.898 30 Q HN 0.518 nan 8.270 nan 0.000 0.430 31 W N 1.712 122.809 121.300 -0.340 0.000 2.363 31 W HA -0.138 4.522 4.660 0.001 0.000 0.296 31 W C 1.745 178.271 176.519 0.012 0.000 1.212 31 W CA 1.027 58.279 57.345 -0.156 0.000 1.260 31 W CB -0.038 29.277 29.460 -0.241 0.000 1.131 31 W HN 0.106 nan 8.180 nan 0.000 0.530 32 R N 0.832 121.450 120.500 0.197 0.000 2.120 32 R HA -0.180 4.161 4.340 0.001 0.000 0.234 32 R C 2.052 178.360 176.300 0.013 0.000 1.123 32 R CA 1.686 57.866 56.100 0.133 0.000 0.975 32 R CB -0.706 29.647 30.300 0.089 0.000 0.866 32 R HN 0.396 nan 8.270 nan 0.000 0.446 33 E N 0.214 120.378 120.200 -0.059 0.000 2.046 33 E HA -0.180 4.171 4.350 0.001 0.000 0.190 33 E C 1.818 178.303 176.600 -0.192 0.000 0.982 33 E CA 1.125 57.460 56.400 -0.109 0.000 0.800 33 E CB 0.092 29.720 29.700 -0.120 0.000 0.756 33 E HN 0.095 nan 8.360 nan 0.000 0.449 34 K N -0.561 119.654 120.400 -0.308 0.000 2.228 34 K HA -0.072 4.249 4.320 0.001 0.000 0.202 34 K C -0.269 175.836 176.600 -0.824 0.000 1.051 34 K CA 0.887 56.827 56.287 -0.577 0.000 0.960 34 K CB 0.154 32.207 32.500 -0.746 0.000 0.743 34 K HN 0.148 nan 8.250 nan 0.000 0.458 35 H N -0.591 118.284 119.070 -0.325 0.000 2.569 35 H HA 0.140 4.696 4.556 0.001 0.000 0.247 35 H C 0.224 175.520 175.328 -0.053 0.000 1.346 35 H CA -0.269 55.650 56.048 -0.214 0.000 1.502 35 H CB 1.430 31.010 29.762 -0.304 0.000 1.512 35 H HN 0.115 nan 8.280 nan 0.000 0.502 36 S N 0.403 116.118 115.700 0.024 0.000 2.507 36 S HA -0.070 4.400 4.470 0.001 0.000 0.235 36 S C 1.950 176.592 174.600 0.070 0.000 0.988 36 S CA 0.637 58.863 58.200 0.042 0.000 0.944 36 S CB 0.178 63.379 63.200 0.001 0.000 0.762 36 S HN 0.557 nan 8.310 nan 0.000 0.526 37 A N 1.023 123.893 122.820 0.084 0.000 2.095 37 A HA 0.246 4.567 4.320 0.001 0.000 0.212 37 A C 0.402 178.053 177.584 0.111 0.000 1.162 37 A CA -0.048 52.037 52.037 0.080 0.000 0.753 37 A CB -0.204 18.832 19.000 0.061 0.000 0.840 37 A HN 0.411 nan 8.150 nan 0.000 0.468 38 D N 1.156 121.663 120.400 0.178 0.000 2.443 38 D HA 0.190 4.831 4.640 0.001 0.000 0.239 38 D C 0.114 176.511 176.300 0.161 0.000 1.136 38 D CA 0.267 54.393 54.000 0.209 0.000 0.879 38 D CB 0.551 41.592 40.800 0.401 0.000 1.195 38 D HN 0.497 nan 8.370 nan 0.000 0.443 39 E N 1.452 121.716 120.200 0.107 0.000 2.283 39 E HA 0.378 4.729 4.350 0.001 0.000 0.278 39 E C -0.680 175.974 176.600 0.090 0.000 1.027 39 E CA -0.471 55.977 56.400 0.080 0.000 0.843 39 E CB 0.650 30.372 29.700 0.037 0.000 1.062 39 E HN 0.351 nan 8.360 nan 0.000 0.401 40 I N 3.522 124.144 120.570 0.086 0.000 2.447 40 I HA 0.220 4.390 4.170 0.001 0.000 0.287 40 I C -0.675 175.475 176.117 0.054 0.000 1.023 40 I CA -0.612 60.723 61.300 0.058 0.000 1.083 40 I CB 2.197 40.228 38.000 0.052 0.000 1.245 40 I HN 0.410 nan 8.210 nan 0.000 0.434 41 T N 5.520 120.092 114.554 0.030 0.000 2.797 41 T HA 0.567 4.918 4.350 0.001 0.000 0.279 41 T C -0.306 174.329 174.700 -0.107 0.000 0.991 41 T CA -0.524 61.566 62.100 -0.017 0.000 0.979 41 T CB 2.085 70.947 68.868 -0.010 0.000 0.943 41 T HN 0.171 nan 8.240 nan 0.000 0.444 42 V N 3.649 123.517 119.914 -0.076 0.000 2.487 42 V HA 0.604 4.725 4.120 0.001 0.000 0.298 42 V C -0.035 176.002 176.094 -0.095 0.000 1.028 42 V CA -0.940 61.303 62.300 -0.095 0.000 0.860 42 V CB 1.762 33.550 31.823 -0.059 0.000 0.991 42 V HN 0.752 nan 8.190 nan 0.000 0.427 43 R N 2.784 123.206 120.500 -0.131 0.000 2.435 43 R HA 0.347 4.687 4.340 0.001 0.000 0.308 43 R C -1.261 174.956 176.300 -0.138 0.000 0.975 43 R CA -0.519 55.507 56.100 -0.122 0.000 0.867 43 R CB 1.170 31.386 30.300 -0.141 0.000 1.171 43 R HN 0.772 nan 8.270 nan 0.000 0.470 44 D N 5.837 126.179 120.400 -0.097 0.000 2.380 44 D HA 0.082 4.722 4.640 0.001 0.000 0.230 44 D C 1.143 177.392 176.300 -0.086 0.000 1.154 44 D CA -0.229 53.716 54.000 -0.091 0.000 0.859 44 D CB 1.083 41.847 40.800 -0.060 0.000 1.045 44 D HN 0.645 nan 8.370 nan 0.000 0.495 45 L N 2.716 123.868 121.223 -0.118 0.000 2.456 45 L HA -0.077 4.264 4.340 0.001 0.000 0.224 45 L C 2.094 178.930 176.870 -0.055 0.000 1.148 45 L CA 0.640 55.420 54.840 -0.099 0.000 0.825 45 L CB -0.165 41.799 42.059 -0.158 0.000 0.937 45 L HN 0.374 nan 8.230 nan 0.000 0.450 46 A N -0.177 122.615 122.820 -0.047 0.000 1.901 46 A HA 0.196 4.516 4.320 0.001 0.000 0.210 46 A C 2.481 180.053 177.584 -0.019 0.000 1.208 46 A CA 0.872 52.895 52.037 -0.023 0.000 0.644 46 A CB -0.403 18.591 19.000 -0.011 0.000 0.863 46 A HN 0.269 nan 8.150 nan 0.000 0.454 47 A N -0.521 122.284 122.820 -0.025 0.000 2.015 47 A HA -0.028 4.293 4.320 0.001 0.000 0.219 47 A C 1.126 178.700 177.584 -0.017 0.000 1.163 47 A CA 1.556 53.581 52.037 -0.020 0.000 0.646 47 A CB -0.290 18.695 19.000 -0.024 0.000 0.806 47 A HN 0.422 nan 8.150 nan 0.000 0.448 48 N N 0.112 118.800 118.700 -0.020 0.000 2.841 48 N HA 0.258 4.999 4.740 0.001 0.000 0.257 48 N C -3.099 172.407 175.510 -0.007 0.000 1.396 48 N CA -2.171 50.873 53.050 -0.011 0.000 0.823 48 N CB 0.985 39.465 38.487 -0.012 0.000 1.162 48 N HN 0.107 nan 8.380 nan 0.000 0.503 49 P HA 0.060 nan 4.420 nan 0.000 0.264 49 P C -0.298 177.011 177.300 0.015 0.000 1.193 49 P CA -0.045 63.056 63.100 0.002 0.000 0.763 49 P CB 0.979 32.679 31.700 0.000 0.000 0.810 50 I N 5.494 126.079 120.570 0.025 0.000 2.396 50 I HA 0.240 4.411 4.170 0.001 0.000 0.292 50 I C -1.471 174.664 176.117 0.029 0.000 0.999 50 I CA -2.843 58.483 61.300 0.043 0.000 1.310 50 I CB 0.419 38.466 38.000 0.079 0.000 1.404 50 I HN 0.260 nan 8.210 nan 0.000 0.496 51 P HA 0.080 nan 4.420 nan 0.000 0.270 51 P C -0.270 177.044 177.300 0.022 0.000 1.223 51 P CA -0.207 62.905 63.100 0.021 0.000 0.785 51 P CB 0.904 32.616 31.700 0.021 0.000 0.923 52 V N 2.577 122.502 119.914 0.018 0.000 2.715 52 V HA -0.040 4.081 4.120 0.001 0.000 0.299 52 V C 0.955 177.062 176.094 0.022 0.000 1.054 52 V CA -0.253 62.057 62.300 0.018 0.000 1.077 52 V CB 0.656 32.486 31.823 0.013 0.000 0.972 52 V HN 0.406 nan 8.190 nan 0.000 0.484 53 L N 6.467 127.707 121.223 0.027 0.000 2.325 53 L HA 0.368 4.709 4.340 0.001 0.000 0.284 53 L C 0.009 176.896 176.870 0.028 0.000 1.089 53 L CA 0.190 55.050 54.840 0.033 0.000 0.836 53 L CB 0.042 42.127 42.059 0.043 0.000 1.184 53 L HN 0.873 nan 8.230 nan 0.000 0.444 54 D N 2.549 122.964 120.400 0.025 0.000 2.592 54 D HA 0.363 5.003 4.640 0.001 0.000 0.259 54 D C 1.064 177.378 176.300 0.024 0.000 1.144 54 D CA -0.187 53.826 54.000 0.022 0.000 1.080 54 D CB 0.505 41.315 40.800 0.017 0.000 1.225 54 D HN 0.373 nan 8.370 nan 0.000 0.619 55 G N -0.984 107.828 108.800 0.021 0.000 2.479 55 G HA2 -0.294 3.667 3.960 0.001 0.000 0.220 55 G HA3 -0.294 3.667 3.960 0.001 0.000 0.220 55 G C 1.141 176.053 174.900 0.021 0.000 1.115 55 G CA 1.186 46.299 45.100 0.021 0.000 0.757 55 G HN 0.688 nan 8.290 nan 0.000 0.560 56 E N -0.188 120.023 120.200 0.019 0.000 2.099 56 E HA 0.078 4.429 4.350 0.001 0.000 0.191 56 E C 2.422 179.035 176.600 0.021 0.000 0.962 56 E CA -0.117 56.294 56.400 0.018 0.000 0.826 56 E CB -0.184 29.525 29.700 0.015 0.000 0.788 56 E HN 0.377 nan 8.360 nan 0.000 0.461 57 L N 1.054 122.291 121.223 0.023 0.000 2.083 57 L HA -0.107 4.234 4.340 0.001 0.000 0.209 57 L C 2.658 179.547 176.870 0.031 0.000 1.083 57 L CA 0.643 55.498 54.840 0.025 0.000 0.752 57 L CB -0.474 41.601 42.059 0.026 0.000 0.899 57 L HN 0.163 nan 8.230 nan 0.000 0.433 58 V N 0.817 120.752 119.914 0.035 0.000 2.688 58 V HA -0.214 3.906 4.120 0.001 0.000 0.256 58 V C 2.279 178.398 176.094 0.041 0.000 1.084 58 V CA 1.997 64.324 62.300 0.044 0.000 1.103 58 V CB -0.529 31.322 31.823 0.048 0.000 0.688 58 V HN 0.534 nan 8.190 nan 0.000 0.480 59 G N -0.997 107.822 108.800 0.032 0.000 2.443 59 G HA2 -0.125 3.836 3.960 0.001 0.000 0.219 59 G HA3 -0.125 3.836 3.960 0.001 0.000 0.219 59 G C 1.678 176.593 174.900 0.026 0.000 1.131 59 G CA 0.774 45.891 45.100 0.028 0.000 0.775 59 G HN 0.718 nan 8.290 nan 0.000 0.547 60 A N 0.234 123.069 122.820 0.025 0.000 2.014 60 A HA 0.196 4.516 4.320 0.001 0.000 0.218 60 A C 2.112 179.709 177.584 0.022 0.000 1.163 60 A CA 0.873 52.922 52.037 0.021 0.000 0.652 60 A CB -0.184 18.828 19.000 0.020 0.000 0.808 60 A HN 0.282 nan 8.150 nan 0.000 0.449 61 L N -0.861 120.381 121.223 0.032 0.000 2.478 61 L HA 0.169 4.509 4.340 0.001 0.000 0.223 61 L C 1.163 178.052 176.870 0.032 0.000 1.140 61 L CA 0.636 55.497 54.840 0.036 0.000 0.842 61 L CB -0.656 41.439 42.059 0.060 0.000 0.953 61 L HN 0.218 nan 8.230 nan 0.000 0.452 62 R N 1.837 122.356 120.500 0.032 0.000 2.234 62 R HA 0.237 4.578 4.340 0.001 0.000 0.324 62 R C -2.234 174.076 176.300 0.015 0.000 1.054 62 R CA -1.888 54.230 56.100 0.030 0.000 0.912 62 R CB 0.365 30.686 30.300 0.034 0.000 1.030 62 R HN -0.115 nan 8.270 nan 0.000 0.455 63 P HA 0.070 nan 4.420 nan 0.000 0.267 63 P C -0.959 176.343 177.300 0.004 0.000 1.328 63 P CA 0.093 63.192 63.100 -0.002 0.000 0.990 63 P CB 1.041 32.733 31.700 -0.013 0.000 1.168 64 S N 1.943 117.645 115.700 0.005 0.000 2.704 64 S HA 0.392 4.862 4.470 0.001 0.000 0.296 64 S C 0.757 175.359 174.600 0.003 0.000 1.138 64 S CA -0.618 57.586 58.200 0.006 0.000 0.875 64 S CB 1.396 64.601 63.200 0.009 0.000 1.151 64 S HN 0.435 nan 8.310 nan 0.000 0.500 65 D N 1.035 121.437 120.400 0.004 0.000 2.380 65 D HA 0.199 4.840 4.640 0.001 0.000 0.212 65 D C 0.928 177.230 176.300 0.003 0.000 1.021 65 D CA 0.160 54.161 54.000 0.002 0.000 0.884 65 D CB -0.613 40.188 40.800 0.002 0.000 1.001 65 D HN 0.544 nan 8.370 nan 0.000 0.506 66 A N 1.836 124.659 122.820 0.005 0.000 2.507 66 A HA 0.339 4.659 4.320 0.001 0.000 0.235 66 A C -2.083 175.505 177.584 0.006 0.000 1.070 66 A CA -0.614 51.427 52.037 0.005 0.000 0.768 66 A CB -0.594 18.410 19.000 0.007 0.000 1.011 66 A HN 0.072 nan 8.150 nan 0.000 0.502 67 P HA 0.337 nan 4.420 nan 0.000 0.269 67 P C -0.846 176.458 177.300 0.007 0.000 1.209 67 P CA 0.091 63.195 63.100 0.005 0.000 0.776 67 P CB 0.388 32.091 31.700 0.005 0.000 0.876 68 L N 1.314 122.541 121.223 0.007 0.000 2.331 68 L HA 0.450 4.791 4.340 0.001 0.000 0.275 68 L C 1.149 178.023 176.870 0.008 0.000 1.022 68 L CA -0.805 54.041 54.840 0.008 0.000 0.812 68 L CB 1.572 43.636 42.059 0.009 0.000 1.257 68 L HN 0.418 nan 8.230 nan 0.000 0.435 69 T N -1.484 113.075 114.554 0.009 0.000 2.766 69 T HA 0.189 4.539 4.350 0.001 0.000 0.295 69 T C -1.929 172.776 174.700 0.009 0.000 1.024 69 T CA -1.353 60.753 62.100 0.009 0.000 1.018 69 T CB 1.064 69.938 68.868 0.009 0.000 1.002 69 T HN 0.335 nan 8.240 nan 0.000 0.532 70 P HA -0.074 nan 4.420 nan 0.000 0.215 70 P C 1.761 179.066 177.300 0.009 0.000 1.157 70 P CA 1.207 64.311 63.100 0.008 0.000 0.874 70 P CB 0.055 31.759 31.700 0.007 0.000 0.790 71 R N -0.514 119.992 120.500 0.010 0.000 2.081 71 R HA -0.143 4.197 4.340 0.001 0.000 0.235 71 R C 2.481 178.789 176.300 0.013 0.000 1.131 71 R CA 1.454 57.561 56.100 0.012 0.000 0.960 71 R CB -0.666 29.641 30.300 0.012 0.000 0.856 71 R HN 0.359 nan 8.270 nan 0.000 0.436 72 Q N 0.458 120.266 119.800 0.013 0.000 2.084 72 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 72 Q C 2.157 178.165 176.000 0.013 0.000 0.978 72 Q CA 1.495 57.307 55.803 0.014 0.000 0.844 72 Q CB -0.032 28.714 28.738 0.014 0.000 0.898 72 Q HN 0.461 nan 8.270 nan 0.000 0.426 73 Q N 0.476 120.283 119.800 0.011 0.000 2.084 73 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 73 Q C 1.884 177.891 176.000 0.011 0.000 0.978 73 Q CA 1.199 57.008 55.803 0.010 0.000 0.844 73 Q CB 0.013 28.756 28.738 0.009 0.000 0.898 73 Q HN 0.438 nan 8.270 nan 0.000 0.426 74 E N 0.617 120.824 120.200 0.012 0.000 2.072 74 E HA -0.142 4.209 4.350 0.001 0.000 0.191 74 E C 2.066 178.676 176.600 0.016 0.000 0.985 74 E CA 0.833 57.241 56.400 0.013 0.000 0.801 74 E CB -0.127 29.581 29.700 0.013 0.000 0.750 74 E HN 0.336 nan 8.360 nan 0.000 0.452 75 A N 1.605 124.435 122.820 0.017 0.000 1.908 75 A HA -0.183 4.138 4.320 0.001 0.000 0.218 75 A C 2.208 179.803 177.584 0.018 0.000 1.181 75 A CA 1.157 53.206 52.037 0.019 0.000 0.627 75 A CB -0.548 18.464 19.000 0.021 0.000 0.818 75 A HN 0.224 nan 8.150 nan 0.000 0.445 76 L N -0.329 120.904 121.223 0.016 0.000 2.056 76 L HA -0.021 4.320 4.340 0.001 0.000 0.207 76 L C 2.621 179.498 176.870 0.012 0.000 1.078 76 L CA 2.220 57.067 54.840 0.013 0.000 0.749 76 L CB -0.790 41.275 42.059 0.010 0.000 0.901 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 A N -0.648 122.179 122.820 0.013 0.000 1.902 77 A HA -0.179 4.141 4.320 0.001 0.000 0.217 77 A C 2.234 179.829 177.584 0.018 0.000 1.181 77 A CA 1.858 53.903 52.037 0.013 0.000 0.623 77 A CB -0.990 18.018 19.000 0.013 0.000 0.818 77 A HN 0.487 nan 8.150 nan 0.000 0.443 78 L N -0.322 120.913 121.223 0.020 0.000 2.056 78 L HA -0.069 4.271 4.340 0.001 0.000 0.207 78 L C 2.583 179.468 176.870 0.026 0.000 1.078 78 L CA 2.474 57.331 54.840 0.027 0.000 0.749 78 L CB -0.743 41.334 42.059 0.030 0.000 0.901 78 L HN 0.344 nan 8.230 nan 0.000 0.433 79 S N -0.713 114.997 115.700 0.017 0.000 2.356 79 S HA -0.208 4.263 4.470 0.001 0.000 0.223 79 S C 1.724 176.327 174.600 0.006 0.000 1.032 79 S CA 1.615 59.819 58.200 0.006 0.000 1.005 79 S CB -0.455 62.749 63.200 0.008 0.000 0.867 79 S HN 0.600 nan 8.310 nan 0.000 0.449 80 D N 0.988 121.394 120.400 0.009 0.000 2.117 80 D HA -0.113 4.528 4.640 0.001 0.000 0.197 80 D C 1.975 178.286 176.300 0.019 0.000 0.987 80 D CA 1.117 55.122 54.000 0.009 0.000 0.829 80 D CB -0.538 40.266 40.800 0.007 0.000 0.961 80 D HN 0.658 nan 8.370 nan 0.000 0.460 81 E N 0.516 120.732 120.200 0.027 0.000 2.051 81 E HA -0.149 4.201 4.350 0.001 0.000 0.192 81 E C 2.369 179.003 176.600 0.057 0.000 0.991 81 E CA 0.579 57.002 56.400 0.039 0.000 0.799 81 E CB -0.092 29.632 29.700 0.040 0.000 0.748 81 E HN 0.218 nan 8.360 nan 0.000 0.449 82 L N 0.605 121.865 121.223 0.060 0.000 2.012 82 L HA -0.214 4.126 4.340 0.001 0.000 0.210 82 L C 2.645 179.559 176.870 0.073 0.000 1.073 82 L CA 1.075 55.971 54.840 0.094 0.000 0.748 82 L CB -0.417 41.675 42.059 0.055 0.000 0.891 82 L HN 0.241 nan 8.230 nan 0.000 0.431 83 I N -0.159 120.427 120.570 0.026 0.000 2.252 83 I HA -0.261 3.909 4.170 0.001 0.000 0.245 83 I C 2.821 178.963 176.117 0.042 0.000 1.102 83 I CA 1.124 62.437 61.300 0.022 0.000 1.385 83 I CB -0.475 37.524 38.000 -0.001 0.000 1.064 83 I HN 0.193 nan 8.210 nan 0.000 0.414 84 A N 0.395 123.240 122.820 0.041 0.000 1.902 84 A HA -0.277 4.044 4.320 0.001 0.000 0.217 84 A C 2.317 179.949 177.584 0.081 0.000 1.181 84 A CA 2.013 54.077 52.037 0.045 0.000 0.623 84 A CB -0.673 18.348 19.000 0.035 0.000 0.818 84 A HN 0.527 nan 8.150 nan 0.000 0.443 85 E N -0.528 119.736 120.200 0.105 0.000 2.038 85 E HA -0.227 4.123 4.350 0.001 0.000 0.195 85 E C 1.928 178.658 176.600 0.215 0.000 1.000 85 E CA 1.505 58.004 56.400 0.165 0.000 0.803 85 E CB -0.262 29.510 29.700 0.120 0.000 0.750 85 E HN 0.418 nan 8.360 nan 0.000 0.448 86 L N 1.531 122.843 121.223 0.147 0.000 1.989 86 L HA -0.185 4.156 4.340 0.001 0.000 0.211 86 L C 2.094 179.039 176.870 0.126 0.000 1.071 86 L CA 1.991 56.912 54.840 0.135 0.000 0.749 86 L CB -0.329 41.810 42.059 0.134 0.000 0.890 86 L HN 0.009 nan 8.230 nan 0.000 0.431 87 K N -0.760 119.691 120.400 0.086 0.000 2.280 87 K HA -0.025 4.296 4.320 0.001 0.000 0.202 87 K C 1.809 178.437 176.600 0.046 0.000 1.047 87 K CA 0.903 57.219 56.287 0.048 0.000 0.942 87 K CB -0.232 32.280 32.500 0.020 0.000 0.739 87 K HN 0.487 nan 8.250 nan 0.000 0.457 88 A N 0.641 123.508 122.820 0.079 0.000 2.208 88 A HA -0.002 4.319 4.320 0.001 0.000 0.209 88 A C -0.032 177.462 177.584 -0.150 0.000 1.161 88 A CA 0.493 52.518 52.037 -0.020 0.000 0.782 88 A CB -0.161 18.819 19.000 -0.033 0.000 0.816 88 A HN 0.188 nan 8.150 nan 0.000 0.477 89 H N -1.063 117.996 119.070 -0.018 0.000 2.573 89 H HA 0.391 4.947 4.556 0.001 0.000 0.351 89 H C 0.076 175.378 175.328 -0.043 0.000 1.163 89 H CA -0.642 55.385 56.048 -0.036 0.000 1.205 89 H CB 1.325 31.055 29.762 -0.054 0.000 1.605 89 H HN 0.116 nan 8.280 nan 0.000 0.525 90 D N 1.009 121.438 120.400 0.048 0.000 2.259 90 D HA 0.011 4.651 4.640 0.001 0.000 0.216 90 D C -0.033 176.255 176.300 -0.020 0.000 0.961 90 D CA 0.853 54.859 54.000 0.010 0.000 0.878 90 D CB 0.687 41.493 40.800 0.009 0.000 1.009 90 D HN 0.097 nan 8.370 nan 0.000 0.490 91 V N 2.336 122.207 119.914 -0.073 0.000 2.357 91 V HA 0.259 4.380 4.120 0.001 0.000 0.284 91 V C -0.371 175.605 176.094 -0.196 0.000 1.018 91 V CA -0.635 61.565 62.300 -0.166 0.000 0.841 91 V CB 1.657 33.270 31.823 -0.350 0.000 0.991 91 V HN -0.077 nan 8.190 nan 0.000 0.437 92 I N 5.825 126.288 120.570 -0.179 0.000 2.328 92 I HA 0.341 4.512 4.170 0.001 0.000 0.287 92 I C 0.004 175.953 176.117 -0.280 0.000 1.012 92 I CA -0.087 61.096 61.300 -0.196 0.000 1.195 92 I CB 1.641 39.578 38.000 -0.105 0.000 1.350 92 I HN 0.290 nan 8.210 nan 0.000 0.464 93 V N 7.641 127.333 119.914 -0.370 0.000 2.383 93 V HA 0.428 4.548 4.120 0.001 0.000 0.275 93 V C 0.207 176.097 176.094 -0.339 0.000 1.036 93 V CA -0.441 61.575 62.300 -0.472 0.000 0.889 93 V CB 1.154 32.543 31.823 -0.724 0.000 0.985 93 V HN 0.437 nan 8.190 nan 0.000 0.459 94 I N 4.472 124.867 120.570 -0.292 0.000 2.382 94 I HA 0.534 4.704 4.170 0.001 0.000 0.285 94 I C 0.481 176.471 176.117 -0.211 0.000 1.007 94 I CA -0.551 60.617 61.300 -0.221 0.000 1.142 94 I CB 1.638 39.561 38.000 -0.127 0.000 1.289 94 I HN 0.638 nan 8.210 nan 0.000 0.453 95 A N 5.615 128.314 122.820 -0.202 0.000 2.350 95 A HA 0.690 5.011 4.320 0.001 0.000 0.293 95 A C 0.372 177.857 177.584 -0.165 0.000 1.231 95 A CA -0.273 51.665 52.037 -0.165 0.000 0.883 95 A CB 0.130 19.047 19.000 -0.139 0.000 1.133 95 A HN 0.816 nan 8.150 nan 0.000 0.533 96 A N 5.771 128.502 122.820 -0.148 0.000 2.802 96 A HA 0.675 4.995 4.320 0.001 0.000 0.344 96 A C -2.737 174.737 177.584 -0.183 0.000 1.215 96 A CA -1.454 50.493 52.037 -0.149 0.000 0.821 96 A CB 0.221 19.178 19.000 -0.072 0.000 1.099 96 A HN 0.559 nan 8.150 nan 0.000 0.479 100 N N 3.302 121.990 118.700 -0.019 0.000 2.714 100 N HA -0.246 4.495 4.740 0.001 0.000 0.252 100 N C -0.075 175.502 175.510 0.111 0.000 1.014 100 N CA 1.641 54.680 53.050 -0.018 0.000 0.735 100 N CB -1.149 37.391 38.487 0.088 0.000 0.924 100 N HN 0.844 nan 8.380 nan 0.000 0.540 101 F N -4.003 115.920 119.950 -0.045 0.000 2.953 101 F HA -0.311 4.216 4.527 0.001 0.000 0.292 101 F C 0.976 176.715 175.800 -0.100 0.000 0.747 101 F CA 0.939 58.878 58.000 -0.103 0.000 1.222 101 F CB -1.441 37.513 39.000 -0.077 0.000 1.457 101 F HN 0.357 nan 8.300 nan 0.000 0.383 102 N N 0.292 119.004 118.700 0.019 0.000 2.761 102 N HA 0.680 5.420 4.740 0.001 0.000 0.283 102 N C -0.186 175.277 175.510 -0.079 0.000 1.377 102 N CA -0.475 52.546 53.050 -0.049 0.000 0.791 102 N CB 1.599 40.055 38.487 -0.052 0.000 1.540 102 N HN 0.125 nan 8.380 nan 0.000 0.539 103 I N -0.928 119.590 120.570 -0.087 0.000 3.021 103 I HA 0.389 4.559 4.170 0.001 0.000 0.303 103 I C 0.961 177.017 176.117 -0.101 0.000 1.044 103 I CA -0.747 60.499 61.300 -0.089 0.000 1.266 103 I CB 0.610 38.625 38.000 0.025 0.000 1.447 103 I HN 0.470 nan 8.210 nan 0.000 0.593 104 S N 1.458 117.063 115.700 -0.158 0.000 2.585 104 S HA 0.125 4.595 4.470 0.001 0.000 0.273 104 S C 0.895 175.493 174.600 -0.003 0.000 1.339 104 S CA -0.174 58.036 58.200 0.016 0.000 1.028 104 S CB 1.045 64.264 63.200 0.032 0.000 0.906 104 S HN 0.736 nan 8.310 nan 0.000 0.528 105 T N 2.403 116.986 114.554 0.047 0.000 2.915 105 T HA -0.097 4.254 4.350 0.001 0.000 0.269 105 T C 1.704 176.389 174.700 -0.025 0.000 1.071 105 T CA 1.604 63.705 62.100 0.002 0.000 1.132 105 T CB -0.362 68.514 68.868 0.014 0.000 0.878 105 T HN 0.656 nan 8.240 nan 0.000 0.479 106 Q N 0.665 120.454 119.800 -0.018 0.000 2.124 106 Q HA 0.030 4.371 4.340 0.001 0.000 0.202 106 Q C 2.153 178.090 176.000 -0.105 0.000 0.977 106 Q CA 0.862 56.639 55.803 -0.042 0.000 0.850 106 Q CB -0.542 28.177 28.738 -0.031 0.000 0.901 106 Q HN 0.384 nan 8.270 nan 0.000 0.429 107 L N 0.333 121.446 121.223 -0.183 0.000 2.131 107 L HA -0.029 4.312 4.340 0.001 0.000 0.206 107 L C 1.969 178.566 176.870 -0.456 0.000 1.087 107 L CA 1.723 56.339 54.840 -0.373 0.000 0.767 107 L CB -0.366 41.421 42.059 -0.453 0.000 0.917 107 L HN 0.057 nan 8.230 nan 0.000 0.441 108 K N -0.273 119.970 120.400 -0.261 0.000 2.063 108 K HA -0.207 4.113 4.320 0.001 0.000 0.208 108 K C 1.862 178.428 176.600 -0.056 0.000 1.048 108 K CA 2.068 58.270 56.287 -0.141 0.000 0.928 108 K CB -0.212 32.259 32.500 -0.049 0.000 0.713 108 K HN 0.550 nan 8.250 nan 0.000 0.442 109 N N -0.769 117.913 118.700 -0.031 0.000 2.166 109 N HA -0.209 4.531 4.740 0.001 0.000 0.186 109 N C 1.722 177.268 175.510 0.059 0.000 1.019 109 N CA 1.097 54.159 53.050 0.020 0.000 0.856 109 N CB -0.168 38.331 38.487 0.020 0.000 0.993 109 N HN 0.234 nan 8.380 nan 0.000 0.426 110 Y N 1.163 121.404 120.300 -0.099 0.000 2.114 110 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 110 Y C 1.805 177.775 175.900 0.118 0.000 1.143 110 Y CA 1.491 59.566 58.100 -0.043 0.000 1.135 110 Y CB -0.437 37.934 38.460 -0.149 0.000 0.980 110 Y HN -0.061 nan 8.280 nan 0.000 0.499 111 F N 1.059 120.989 119.950 -0.034 0.000 2.126 111 F HA -0.223 4.305 4.527 0.001 0.000 0.299 111 F C 2.203 177.961 175.800 -0.072 0.000 1.096 111 F CA 1.546 59.428 58.000 -0.196 0.000 1.255 111 F CB -1.238 37.359 39.000 -0.671 0.000 0.997 111 F HN 0.162 nan 8.300 nan 0.000 0.479 112 D N -0.194 120.290 120.400 0.139 0.000 2.309 112 D HA -0.101 4.539 4.640 0.001 0.000 0.212 112 D C 2.312 178.672 176.300 0.099 0.000 0.968 112 D CA 0.772 54.845 54.000 0.122 0.000 0.882 112 D CB -0.125 40.724 40.800 0.082 0.000 0.918 112 D HN 0.281 nan 8.370 nan 0.000 0.503 113 L N -0.284 120.965 121.223 0.043 0.000 2.556 113 L HA 0.059 4.399 4.340 0.001 0.000 0.226 113 L C 1.954 178.818 176.870 -0.011 0.000 1.089 113 L CA 0.097 54.945 54.840 0.014 0.000 0.864 113 L CB 0.590 42.642 42.059 -0.011 0.000 1.067 113 L HN -0.112 nan 8.230 nan 0.000 0.477 114 V N 0.073 119.966 119.914 -0.034 0.000 2.725 114 V HA 0.121 4.242 4.120 0.001 0.000 0.247 114 V C 1.308 177.467 176.094 0.108 0.000 1.058 114 V CA 0.618 62.897 62.300 -0.034 0.000 1.080 114 V CB -0.100 31.634 31.823 -0.149 0.000 0.713 114 V HN 0.306 nan 8.190 nan 0.000 0.465 115 A N 2.834 125.797 122.820 0.238 0.000 2.350 115 A HA 0.620 4.941 4.320 0.001 0.000 0.293 115 A C 0.357 178.144 177.584 0.338 0.000 1.231 115 A CA -0.170 52.056 52.037 0.314 0.000 0.883 115 A CB -0.264 18.968 19.000 0.387 0.000 1.133 115 A HN 0.648 nan 8.150 nan 0.000 0.533 116 R N 2.055 122.758 120.500 0.338 0.000 2.522 116 R HA 0.613 4.953 4.340 0.001 0.000 0.273 116 R C -0.528 175.562 176.300 -0.350 0.000 1.133 116 R CA -0.407 55.772 56.100 0.133 0.000 0.969 116 R CB 0.836 31.160 30.300 0.039 0.000 1.235 116 R HN 0.821 nan 8.270 nan 0.000 0.433 117 A N 1.637 124.070 122.820 -0.644 0.000 2.546 117 A HA 0.429 4.750 4.320 0.001 0.000 0.243 117 A C 1.526 178.753 177.584 -0.595 0.000 1.063 117 A CA 1.176 52.523 52.037 -1.150 0.000 0.757 117 A CB -0.487 18.183 19.000 -0.550 0.000 0.991 117 A HN 1.686 nan 8.150 nan 0.000 0.503 118 G N 0.730 109.163 108.800 -0.611 0.000 2.176 118 G HA2 -0.214 3.746 3.960 0.001 0.000 0.253 118 G HA3 -0.214 3.746 3.960 0.001 0.000 0.253 118 G C 0.593 175.345 174.900 -0.247 0.000 0.979 118 G CA 0.720 45.626 45.100 -0.323 0.000 0.641 118 G HN 1.418 nan 8.290 nan 0.000 0.530 119 V N -0.208 119.539 119.914 -0.279 0.000 3.161 119 V HA 0.201 4.322 4.120 0.001 0.000 0.221 119 V C 2.321 178.331 176.094 -0.139 0.000 1.296 119 V CA 2.310 64.512 62.300 -0.163 0.000 1.306 119 V CB 0.249 32.006 31.823 -0.110 0.000 1.171 119 V HN 0.717 nan 8.190 nan 0.000 0.513 120 T N -1.087 113.389 114.554 -0.129 0.000 3.023 120 T HA 0.395 4.746 4.350 0.001 0.000 0.253 120 T C -0.095 174.594 174.700 -0.018 0.000 1.038 120 T CA 0.071 62.142 62.100 -0.048 0.000 0.962 120 T CB -0.043 68.839 68.868 0.022 0.000 1.018 120 T HN 0.488 nan 8.240 nan 0.000 0.521 121 F N 0.037 119.829 119.950 -0.263 0.000 2.744 121 F HA 0.738 5.265 4.527 0.001 0.000 0.311 121 F C -1.554 174.012 175.800 -0.391 0.000 1.144 121 F CA -1.522 56.238 58.000 -0.400 0.000 0.938 121 F CB 1.212 39.848 39.000 -0.608 0.000 1.292 121 F HN 0.188 nan 8.300 nan 0.000 0.444 122 R N 1.124 121.393 120.500 -0.384 0.000 2.799 122 R HA 0.601 4.941 4.340 0.001 0.000 0.270 122 R C -2.291 173.821 176.300 -0.314 0.000 1.010 122 R CA -1.069 54.755 56.100 -0.459 0.000 0.916 122 R CB 1.942 32.087 30.300 -0.258 0.000 1.228 122 R HN 0.809 nan 8.270 nan 0.000 0.469 123 Y N 0.568 120.870 120.300 0.003 0.000 2.323 123 Y HA 0.451 5.001 4.550 0.001 0.000 0.331 123 Y C 0.619 176.525 175.900 0.009 0.000 1.092 123 Y CA -0.065 58.064 58.100 0.047 0.000 1.150 123 Y CB 2.212 40.713 38.460 0.067 0.000 1.200 123 Y HN 0.822 nan 8.280 nan 0.000 0.472 124 T N -2.373 112.283 114.554 0.170 0.000 2.865 124 T HA 0.293 4.644 4.350 0.001 0.000 0.294 124 T C 0.327 175.075 174.700 0.080 0.000 1.119 124 T CA -1.017 61.136 62.100 0.087 0.000 1.007 124 T CB 1.590 70.481 68.868 0.038 0.000 1.225 124 T HN 0.668 nan 8.240 nan 0.000 0.515 125 E N 0.236 120.466 120.200 0.049 0.000 2.409 125 E HA -0.049 4.301 4.350 0.001 0.000 0.198 125 E C 0.833 177.455 176.600 0.036 0.000 1.024 125 E CA 0.486 56.908 56.400 0.038 0.000 0.861 125 E CB -0.061 29.654 29.700 0.024 0.000 0.788 125 E HN 0.433 nan 8.360 nan 0.000 0.521 126 N N 0.262 118.984 118.700 0.037 0.000 2.235 126 N HA 0.100 4.841 4.740 0.001 0.000 0.209 126 N C 0.445 175.980 175.510 0.042 0.000 1.122 126 N CA 0.654 53.722 53.050 0.030 0.000 0.845 126 N CB 1.520 40.017 38.487 0.017 0.000 1.004 126 N HN 0.120 nan 8.380 nan 0.000 0.499 127 G N 1.472 110.314 108.800 0.069 0.000 2.655 127 G HA2 -0.174 3.787 3.960 0.001 0.000 0.680 127 G HA3 -0.174 3.787 3.960 0.001 0.000 0.680 127 G C -3.039 171.923 174.900 0.104 0.000 1.302 127 G CA -1.151 44.009 45.100 0.100 0.000 0.872 127 G HN -0.037 nan 8.290 nan 0.000 0.540 128 P HA 0.334 nan 4.420 nan 0.000 0.267 128 P C -0.288 176.930 177.300 -0.136 0.000 1.201 128 P CA 0.518 63.625 63.100 0.011 0.000 0.775 128 P CB 0.626 32.334 31.700 0.014 0.000 0.854 129 E N 0.767 120.834 120.200 -0.222 0.000 2.287 129 E HA 0.438 4.789 4.350 0.001 0.000 0.274 129 E C -0.574 175.870 176.600 -0.259 0.000 0.896 129 E CA -0.787 55.487 56.400 -0.209 0.000 0.788 129 E CB 0.884 30.513 29.700 -0.119 0.000 1.244 129 E HN 0.521 nan 8.360 nan 0.000 0.408 130 G N 3.527 112.156 108.800 -0.284 0.000 2.406 130 G HA2 0.221 4.181 3.960 0.001 0.000 0.251 130 G HA3 0.221 4.181 3.960 0.001 0.000 0.251 130 G C 0.580 175.384 174.900 -0.161 0.000 1.271 130 G CA -0.280 44.667 45.100 -0.255 0.000 0.859 130 G HN 0.604 nan 8.290 nan 0.000 0.540 131 L N 1.990 123.132 121.223 -0.135 0.000 2.554 131 L HA 0.117 4.457 4.340 0.001 0.000 0.225 131 L C 0.531 177.352 176.870 -0.083 0.000 1.104 131 L CA 0.039 54.815 54.840 -0.106 0.000 0.866 131 L CB 0.335 42.327 42.059 -0.113 0.000 1.047 131 L HN 0.238 nan 8.230 nan 0.000 0.468 132 V N 1.397 121.260 119.914 -0.085 0.000 2.267 132 V HA 0.152 4.272 4.120 0.001 0.000 0.254 132 V C 0.574 176.631 176.094 -0.061 0.000 1.144 132 V CA -0.188 62.075 62.300 -0.061 0.000 0.992 132 V CB 0.002 31.791 31.823 -0.055 0.000 1.199 132 V HN 0.330 nan 8.190 nan 0.000 0.493 133 T N -0.031 114.493 114.554 -0.050 0.000 2.938 133 T HA 0.690 5.040 4.350 0.001 0.000 0.285 133 T C 1.036 175.719 174.700 -0.029 0.000 1.028 133 T CA -0.045 62.029 62.100 -0.044 0.000 1.005 133 T CB 1.737 70.577 68.868 -0.046 0.000 1.157 133 T HN 1.274 nan 8.240 nan 0.000 0.550 134 G N 0.884 109.670 108.800 -0.023 0.000 2.179 134 G HA2 -0.191 3.769 3.960 0.001 0.000 0.257 134 G HA3 -0.191 3.769 3.960 0.001 0.000 0.257 134 G C -0.036 174.859 174.900 -0.009 0.000 1.010 134 G CA 0.161 45.254 45.100 -0.012 0.000 0.736 134 G HN 0.756 nan 8.290 nan 0.000 0.513 135 K N -0.200 120.191 120.400 -0.015 0.000 2.166 135 K HA 0.629 4.949 4.320 0.001 0.000 0.245 135 K C 0.080 176.668 176.600 -0.019 0.000 0.967 135 K CA -0.647 55.630 56.287 -0.016 0.000 0.863 135 K CB 1.711 34.197 32.500 -0.022 0.000 1.107 135 K HN 0.229 nan 8.250 nan 0.000 0.436 136 K N 0.875 121.260 120.400 -0.024 0.000 2.450 136 K HA 0.520 4.841 4.320 0.001 0.000 0.257 136 K C -1.015 175.544 176.600 -0.069 0.000 0.953 136 K CA -0.509 55.763 56.287 -0.025 0.000 0.844 136 K CB 2.026 34.533 32.500 0.011 0.000 1.103 136 K HN 0.702 nan 8.250 nan 0.000 0.429 137 A N 3.866 126.631 122.820 -0.093 0.000 2.337 137 A HA 0.780 5.101 4.320 0.001 0.000 0.331 137 A C -0.692 176.771 177.584 -0.201 0.000 1.137 137 A CA -0.762 51.183 52.037 -0.153 0.000 0.807 137 A CB 0.588 19.498 19.000 -0.149 0.000 1.250 137 A HN 0.727 nan 8.150 nan 0.000 0.468 138 I N 1.688 122.096 120.570 -0.270 0.000 2.478 138 I HA 0.349 4.520 4.170 0.001 0.000 0.287 138 I C -0.998 174.898 176.117 -0.367 0.000 1.042 138 I CA -0.751 60.369 61.300 -0.301 0.000 1.067 138 I CB 2.128 39.951 38.000 -0.294 0.000 1.233 138 I HN 0.290 nan 8.210 nan 0.000 0.431 139 V N 7.265 126.912 119.914 -0.444 0.000 2.398 139 V HA 0.438 4.558 4.120 0.001 0.000 0.286 139 V C 0.046 175.965 176.094 -0.292 0.000 1.026 139 V CA -0.387 61.669 62.300 -0.406 0.000 0.868 139 V CB 1.927 33.396 31.823 -0.591 0.000 0.982 139 V HN 0.475 nan 8.190 nan 0.000 0.443 140 I N 4.270 124.710 120.570 -0.217 0.000 2.388 140 I HA 0.262 4.432 4.170 0.001 0.000 0.281 140 I C 0.235 176.271 176.117 -0.135 0.000 1.046 140 I CA 0.076 61.287 61.300 -0.148 0.000 1.187 140 I CB 1.419 39.357 38.000 -0.103 0.000 1.351 140 I HN 0.548 nan 8.210 nan 0.000 0.472 141 T N 4.766 119.224 114.554 -0.160 0.000 2.756 141 T HA 0.420 4.770 4.350 0.001 0.000 0.290 141 T C 0.055 174.730 174.700 -0.041 0.000 0.985 141 T CA -0.484 61.547 62.100 -0.115 0.000 0.955 141 T CB 0.526 69.324 68.868 -0.117 0.000 0.930 141 T HN 0.597 nan 8.240 nan 0.000 0.451 142 S N 5.061 120.743 115.700 -0.030 0.000 2.525 142 S HA 0.872 5.343 4.470 0.001 0.000 0.290 142 S C -0.588 174.032 174.600 0.032 0.000 1.152 142 S CA -1.073 57.142 58.200 0.024 0.000 1.072 142 S CB 1.461 64.669 63.200 0.014 0.000 1.027 142 S HN 0.719 nan 8.310 nan 0.000 0.500 143 R N 0.438 120.999 120.500 0.102 0.000 2.698 143 R HA 0.631 4.972 4.340 0.001 0.000 0.275 143 R C 1.190 177.575 176.300 0.142 0.000 1.001 143 R CA -0.281 55.897 56.100 0.130 0.000 0.896 143 R CB 0.998 31.455 30.300 0.262 0.000 1.218 143 R HN 0.756 nan 8.270 nan 0.000 0.462 144 G N 0.499 109.373 108.800 0.122 0.000 2.403 144 G HA2 0.036 3.996 3.960 0.001 0.000 0.216 144 G HA3 0.036 3.996 3.960 0.001 0.000 0.216 144 G C 0.563 175.525 174.900 0.103 0.000 1.154 144 G CA 0.734 45.886 45.100 0.087 0.000 0.784 144 G HN 0.589 nan 8.290 nan 0.000 0.538 145 G N -0.762 108.124 108.800 0.143 0.000 2.671 145 G HA2 0.542 4.502 3.960 0.001 0.000 0.275 145 G HA3 0.542 4.502 3.960 0.001 0.000 0.275 145 G C -0.927 173.921 174.900 -0.087 0.000 1.368 145 G CA -0.923 44.199 45.100 0.036 0.000 1.044 145 G HN 0.151 nan 8.290 nan 0.000 0.543 146 I N 0.655 121.044 120.570 -0.301 0.000 2.382 146 I HA 0.337 4.508 4.170 0.001 0.000 0.285 146 I C 0.015 175.869 176.117 -0.438 0.000 1.007 146 I CA -0.579 60.581 61.300 -0.233 0.000 1.142 146 I CB 1.464 39.404 38.000 -0.100 0.000 1.289 146 I HN 0.600 nan 8.210 nan 0.000 0.453 147 H N 3.248 122.364 119.070 0.077 0.000 3.255 147 H HA 0.197 4.754 4.556 0.001 0.000 0.256 147 H C 0.539 175.878 175.328 0.020 0.000 1.049 147 H CA -0.497 55.599 56.048 0.079 0.000 1.202 147 H CB 0.572 30.412 29.762 0.129 0.000 1.497 147 H HN 0.334 nan 8.280 nan 0.000 0.503 148 K N 2.621 123.054 120.400 0.056 0.000 2.513 148 K HA -0.150 4.170 4.320 0.001 0.000 0.275 148 K C 0.070 176.594 176.600 -0.127 0.000 1.025 148 K CA 0.715 56.906 56.287 -0.159 0.000 1.125 148 K CB -0.159 32.142 32.500 -0.331 0.000 0.843 148 K HN 0.409 nan 8.250 nan 0.000 0.486 149 D N 0.848 121.165 120.400 -0.138 0.000 2.955 149 D HA -0.200 4.441 4.640 0.001 0.000 0.226 149 D C 0.452 176.735 176.300 -0.030 0.000 1.178 149 D CA 1.677 55.626 54.000 -0.086 0.000 0.808 149 D CB -1.095 39.641 40.800 -0.106 0.000 1.099 149 D HN 0.707 nan 8.370 nan 0.000 0.421 150 G N -0.107 108.699 108.800 0.011 0.000 2.597 150 G HA2 0.552 4.512 3.960 0.001 0.000 0.317 150 G HA3 0.552 4.512 3.960 0.001 0.000 0.317 150 G C -1.498 173.435 174.900 0.055 0.000 1.230 150 G CA -0.813 44.309 45.100 0.036 0.000 0.996 150 G HN -0.156 nan 8.290 nan 0.000 0.490 151 P HA -0.022 nan 4.420 nan 0.000 0.237 151 P C 1.362 178.695 177.300 0.056 0.000 1.178 151 P CA 1.187 64.310 63.100 0.038 0.000 0.766 151 P CB 0.243 31.953 31.700 0.017 0.000 0.876 152 T N -4.656 109.972 114.554 0.124 0.000 3.107 152 T HA 0.040 4.390 4.350 0.001 0.000 0.249 152 T C 0.540 175.369 174.700 0.215 0.000 1.096 152 T CA -0.090 62.123 62.100 0.188 0.000 1.012 152 T CB -0.514 68.599 68.868 0.410 0.000 0.977 152 T HN -0.133 nan 8.240 nan 0.000 0.527 153 D N 0.981 121.482 120.400 0.169 0.000 2.456 153 D HA 0.318 4.959 4.640 0.001 0.000 0.219 153 D C 0.594 176.954 176.300 0.099 0.000 1.126 153 D CA -0.626 53.455 54.000 0.136 0.000 0.890 153 D CB 0.432 41.331 40.800 0.165 0.000 1.025 153 D HN 0.282 nan 8.370 nan 0.000 0.511 154 L N 2.743 124.021 121.223 0.093 0.000 2.638 154 L HA 0.113 4.453 4.340 0.001 0.000 0.232 154 L C 2.205 179.161 176.870 0.143 0.000 1.099 154 L CA -0.088 54.806 54.840 0.090 0.000 0.883 154 L CB 0.365 42.454 42.059 0.051 0.000 1.136 154 L HN 0.216 nan 8.230 nan 0.000 0.492 155 V N -0.085 119.913 119.914 0.140 0.000 2.343 155 V HA -0.272 3.849 4.120 0.001 0.000 0.247 155 V C 2.520 178.782 176.094 0.279 0.000 1.051 155 V CA 2.512 64.946 62.300 0.223 0.000 1.036 155 V CB -0.673 31.230 31.823 0.134 0.000 0.654 155 V HN 0.457 nan 8.190 nan 0.000 0.451 156 T N 1.000 115.652 114.554 0.164 0.000 2.643 156 T HA -0.096 4.255 4.350 0.001 0.000 0.264 156 T C 0.061 174.779 174.700 0.029 0.000 1.045 156 T CA 2.045 64.159 62.100 0.023 0.000 1.155 156 T CB -1.367 67.415 68.868 -0.143 0.000 0.863 156 T HN 0.502 nan 8.240 nan 0.000 0.420 157 P HA -0.120 nan 4.420 nan 0.000 0.218 157 P C 1.255 178.646 177.300 0.152 0.000 1.149 157 P CA 1.160 64.304 63.100 0.074 0.000 0.817 157 P CB -0.165 31.573 31.700 0.063 0.000 0.785 158 Y N 1.358 121.709 120.300 0.084 0.000 2.133 158 Y HA -0.148 4.402 4.550 0.001 0.000 0.287 158 Y C 2.385 178.383 175.900 0.163 0.000 1.134 158 Y CA 1.373 59.535 58.100 0.104 0.000 1.133 158 Y CB -1.346 37.168 38.460 0.090 0.000 0.987 158 Y HN -0.276 nan 8.280 nan 0.000 0.502 159 L N -0.403 120.779 121.223 -0.069 0.000 2.079 159 L HA -0.243 4.097 4.340 0.001 0.000 0.210 159 L C 2.882 179.766 176.870 0.023 0.000 1.081 159 L CA 1.752 56.529 54.840 -0.105 0.000 0.752 159 L CB -0.852 41.338 42.059 0.218 0.000 0.896 159 L HN 0.321 nan 8.230 nan 0.000 0.433 160 S N -1.023 114.786 115.700 0.181 0.000 2.382 160 S HA -0.180 4.290 4.470 0.001 0.000 0.228 160 S C 1.971 176.605 174.600 0.057 0.000 1.027 160 S CA 1.962 60.274 58.200 0.186 0.000 0.991 160 S CB -0.162 63.166 63.200 0.214 0.000 0.823 160 S HN 0.449 nan 8.310 nan 0.000 0.469 161 T N 1.039 115.608 114.554 0.025 0.000 2.777 161 T HA 0.003 4.353 4.350 0.001 0.000 0.266 161 T C 1.346 176.020 174.700 -0.044 0.000 1.040 161 T CA 1.327 63.431 62.100 0.006 0.000 1.141 161 T CB -0.482 68.405 68.868 0.031 0.000 0.868 161 T HN 0.511 nan 8.240 nan 0.000 0.444 162 F N 1.655 121.434 119.950 -0.285 0.000 2.113 162 F HA 0.063 4.590 4.527 0.001 0.000 0.297 162 F C 1.918 177.548 175.800 -0.285 0.000 1.103 162 F CA 1.046 58.829 58.000 -0.361 0.000 1.248 162 F CB -0.421 38.168 39.000 -0.685 0.000 0.999 162 F HN 0.015 nan 8.300 nan 0.000 0.475 163 L N -0.208 120.890 121.223 -0.208 0.000 2.046 163 L HA -0.144 4.197 4.340 0.001 0.000 0.208 163 L C 2.775 179.524 176.870 -0.203 0.000 1.077 163 L CA 1.340 56.049 54.840 -0.218 0.000 0.747 163 L CB -1.570 40.432 42.059 -0.095 0.000 0.896 163 L HN 0.338 nan 8.230 nan 0.000 0.432 164 G N -0.542 108.185 108.800 -0.121 0.000 2.422 164 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 164 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 164 G C 1.484 176.311 174.900 -0.122 0.000 1.146 164 G CA 0.372 45.421 45.100 -0.086 0.000 0.769 164 G HN 0.261 nan 8.290 nan 0.000 0.547 165 F N 2.225 121.982 119.950 -0.323 0.000 2.161 165 F HA -0.046 4.481 4.527 0.001 0.000 0.300 165 F C 2.337 177.906 175.800 -0.384 0.000 1.089 165 F CA 1.370 59.143 58.000 -0.378 0.000 1.282 165 F CB -0.010 38.682 39.000 -0.514 0.000 1.010 165 F HN 0.253 nan 8.300 nan 0.000 0.485 166 I N -3.056 117.265 120.570 -0.416 0.000 3.812 166 I HA 0.439 4.609 4.170 0.001 0.000 0.320 166 I C 1.490 177.463 176.117 -0.240 0.000 1.276 166 I CA 0.782 61.872 61.300 -0.351 0.000 1.164 166 I CB -0.358 37.440 38.000 -0.336 0.000 1.009 166 I HN 0.218 nan 8.210 nan 0.000 0.431 167 G N 2.155 110.821 108.800 -0.223 0.000 2.278 167 G HA2 -0.181 3.779 3.960 0.001 0.000 0.210 167 G HA3 -0.181 3.779 3.960 0.001 0.000 0.210 167 G C 0.150 174.985 174.900 -0.108 0.000 1.000 167 G CA -0.163 44.847 45.100 -0.150 0.000 0.635 167 G HN 0.354 nan 8.290 nan 0.000 0.495 168 I N 3.538 124.040 120.570 -0.114 0.000 2.293 168 I HA 0.245 4.415 4.170 0.001 0.000 0.299 168 I C 1.821 177.898 176.117 -0.066 0.000 1.153 168 I CA 0.816 62.067 61.300 -0.082 0.000 1.302 168 I CB 0.737 38.688 38.000 -0.081 0.000 1.460 168 I HN 0.307 nan 8.210 nan 0.000 0.552 169 T N -0.705 113.822 114.554 -0.045 0.000 3.014 169 T HA 0.024 4.375 4.350 0.001 0.000 0.250 169 T C 0.738 175.439 174.700 0.002 0.000 1.060 169 T CA -0.156 61.933 62.100 -0.019 0.000 1.040 169 T CB 0.089 68.947 68.868 -0.017 0.000 0.971 169 T HN 0.356 nan 8.240 nan 0.000 0.497 170 D N 2.278 122.673 120.400 -0.009 0.000 2.468 170 D HA 0.337 4.978 4.640 0.001 0.000 0.218 170 D C -0.985 175.302 176.300 -0.022 0.000 1.155 170 D CA -0.233 53.768 54.000 0.003 0.000 0.924 170 D CB 0.469 41.271 40.800 0.004 0.000 1.029 170 D HN 0.124 nan 8.370 nan 0.000 0.515 171 V N 4.348 124.253 119.914 -0.014 0.000 2.531 171 V HA 0.349 4.469 4.120 0.001 0.000 0.301 171 V C 0.247 176.284 176.094 -0.094 0.000 1.034 171 V CA -0.920 61.310 62.300 -0.116 0.000 0.865 171 V CB 2.032 33.744 31.823 -0.185 0.000 0.995 171 V HN 0.227 nan 8.190 nan 0.000 0.424 172 K N 3.983 124.284 120.400 -0.166 0.000 2.182 172 K HA 0.651 4.972 4.320 0.001 0.000 0.262 172 K C -1.391 175.074 176.600 -0.224 0.000 0.957 172 K CA -0.400 55.862 56.287 -0.041 0.000 0.842 172 K CB 1.831 34.348 32.500 0.029 0.000 1.099 172 K HN 0.435 nan 8.250 nan 0.000 0.438 173 F N 1.293 121.254 119.950 0.019 0.000 2.443 173 F HA 0.329 4.856 4.527 0.001 0.000 0.335 173 F C 0.052 175.800 175.800 -0.087 0.000 1.104 173 F CA -0.886 57.046 58.000 -0.113 0.000 1.013 173 F CB 1.588 40.502 39.000 -0.142 0.000 1.136 173 F HN 0.033 nan 8.300 nan 0.000 0.470 174 V N 4.547 124.405 119.914 -0.093 0.000 2.407 174 V HA 0.381 4.502 4.120 0.001 0.000 0.291 174 V C -0.675 175.345 176.094 -0.123 0.000 1.018 174 V CA -0.879 61.433 62.300 0.019 0.000 0.842 174 V CB 0.980 32.831 31.823 0.047 0.000 0.996 174 V HN 0.449 nan 8.190 nan 0.000 0.426 175 F N 2.508 122.536 119.950 0.130 0.000 2.425 175 F HA 0.802 5.329 4.527 0.001 0.000 0.331 175 F C 0.546 176.395 175.800 0.081 0.000 1.085 175 F CA -0.761 57.304 58.000 0.108 0.000 1.028 175 F CB 1.864 40.924 39.000 0.100 0.000 1.177 175 F HN 0.510 nan 8.300 nan 0.000 0.487 176 A N 2.487 125.456 122.820 0.247 0.000 2.876 176 A HA 0.515 4.835 4.320 0.001 0.000 0.309 176 A C -0.695 176.987 177.584 0.164 0.000 1.168 176 A CA -0.640 51.494 52.037 0.160 0.000 0.762 176 A CB 0.169 19.230 19.000 0.101 0.000 1.262 176 A HN 0.756 nan 8.150 nan 0.000 0.435 177 E N -0.104 120.197 120.200 0.167 0.000 2.281 177 E HA 0.665 5.015 4.350 0.001 0.000 0.257 177 E C 0.827 177.505 176.600 0.129 0.000 0.971 177 E CA -0.696 55.800 56.400 0.159 0.000 0.839 177 E CB 1.400 31.196 29.700 0.159 0.000 1.238 177 E HN 1.343 nan 8.360 nan 0.000 0.412 178 G N 0.505 109.405 108.800 0.166 0.000 2.148 178 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 178 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 178 G C 0.786 175.846 174.900 0.267 0.000 0.981 178 G CA 0.562 45.823 45.100 0.269 0.000 0.670 178 G HN 0.539 nan 8.290 nan 0.000 0.528 179 I N 0.649 121.317 120.570 0.163 0.000 2.194 179 I HA -0.245 3.925 4.170 0.001 0.000 0.246 179 I C 3.100 179.271 176.117 0.090 0.000 1.093 179 I CA 1.874 63.243 61.300 0.114 0.000 1.355 179 I CB -0.443 37.610 38.000 0.088 0.000 1.046 179 I HN 0.368 nan 8.210 nan 0.000 0.413 180 A N -0.160 122.688 122.820 0.047 0.000 2.076 180 A HA -0.213 4.107 4.320 0.001 0.000 0.220 180 A C 1.913 179.421 177.584 -0.127 0.000 1.160 180 A CA 1.270 53.264 52.037 -0.072 0.000 0.653 180 A CB -0.966 17.936 19.000 -0.163 0.000 0.801 180 A HN 0.503 nan 8.150 nan 0.000 0.455 181 Y N -0.282 120.018 120.300 -0.000 0.000 2.632 181 Y HA 0.311 4.862 4.550 0.001 0.000 0.301 181 Y C 1.527 177.425 175.900 -0.003 0.000 1.172 181 Y CA 0.575 58.673 58.100 -0.004 0.000 1.328 181 Y CB -0.247 38.209 38.460 -0.006 0.000 1.016 181 Y HN 0.521 nan 8.280 nan 0.000 0.529 182 G N -0.589 108.274 108.800 0.105 0.000 2.392 182 G HA2 -0.125 3.835 3.960 0.001 0.000 0.677 182 G HA3 -0.125 3.835 3.960 0.001 0.000 0.677 182 G C -2.073 172.862 174.900 0.059 0.000 1.334 182 G CA -0.567 44.571 45.100 0.064 0.000 0.961 182 G HN -0.102 nan 8.290 nan 0.000 0.616 183 P HA -0.061 nan 4.420 nan 0.000 0.218 183 P C 0.763 178.084 177.300 0.035 0.000 1.148 183 P CA 1.337 64.457 63.100 0.034 0.000 0.822 183 P CB 0.102 31.817 31.700 0.024 0.000 0.784 187 A N 0.825 123.662 122.820 0.029 0.000 1.902 187 A HA -0.070 4.250 4.320 0.001 0.000 0.217 187 A C 1.953 179.542 177.584 0.008 0.000 1.181 187 A CA 2.530 54.576 52.037 0.014 0.000 0.623 187 A CB -0.468 18.539 19.000 0.012 0.000 0.818 187 A HN 0.551 nan 8.150 nan 0.000 0.443 188 K N 0.188 120.595 120.400 0.012 0.000 2.032 188 K HA -0.071 4.249 4.320 0.001 0.000 0.209 188 K C 2.018 178.628 176.600 0.016 0.000 1.048 188 K CA 1.824 58.116 56.287 0.008 0.000 0.927 188 K CB -0.552 31.951 32.500 0.005 0.000 0.712 188 K HN 0.311 nan 8.250 nan 0.000 0.441 189 A N 0.644 123.481 122.820 0.029 0.000 1.908 189 A HA -0.215 4.105 4.320 0.001 0.000 0.218 189 A C 2.151 179.756 177.584 0.034 0.000 1.181 189 A CA 1.633 53.697 52.037 0.046 0.000 0.627 189 A CB -0.618 18.421 19.000 0.065 0.000 0.818 189 A HN 0.437 nan 8.150 nan 0.000 0.445 190 Q N -0.353 119.456 119.800 0.014 0.000 2.030 190 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 190 Q C 2.548 178.516 176.000 -0.053 0.000 0.986 190 Q CA 1.819 57.611 55.803 -0.018 0.000 0.843 190 Q CB -0.812 27.909 28.738 -0.029 0.000 0.904 190 Q HN 0.670 nan 8.270 nan 0.000 0.420 191 S N 0.852 116.527 115.700 -0.042 0.000 2.353 191 S HA -0.171 4.299 4.470 0.001 0.000 0.222 191 S C 1.441 176.030 174.600 -0.018 0.000 1.035 191 S CA 1.638 59.809 58.200 -0.049 0.000 1.025 191 S CB -0.148 63.036 63.200 -0.026 0.000 0.902 191 S HN 0.262 nan 8.310 nan 0.000 0.440 192 D N 1.435 121.843 120.400 0.013 0.000 2.123 192 D HA -0.047 4.593 4.640 0.001 0.000 0.196 192 D C 2.243 178.582 176.300 0.065 0.000 0.992 192 D CA 1.423 55.448 54.000 0.041 0.000 0.833 192 D CB -0.762 40.070 40.800 0.053 0.000 0.954 192 D HN 0.517 nan 8.370 nan 0.000 0.455 193 A N 0.940 123.799 122.820 0.065 0.000 1.933 193 A HA -0.195 4.125 4.320 0.001 0.000 0.218 193 A C 2.066 179.706 177.584 0.094 0.000 1.175 193 A CA 1.395 53.488 52.037 0.093 0.000 0.628 193 A CB -0.340 18.709 19.000 0.083 0.000 0.814 193 A HN 0.148 nan 8.150 nan 0.000 0.444 194 K N -0.337 120.067 120.400 0.006 0.000 2.097 194 K HA -0.005 4.315 4.320 0.001 0.000 0.205 194 K C 2.293 178.973 176.600 0.133 0.000 1.050 194 K CA 0.976 57.251 56.287 -0.021 0.000 0.938 194 K CB -0.288 31.943 32.500 -0.449 0.000 0.718 194 K HN 0.436 nan 8.250 nan 0.000 0.442 195 A N 1.585 124.453 122.820 0.081 0.000 1.902 195 A HA -0.126 4.194 4.320 0.001 0.000 0.217 195 A C 2.369 180.030 177.584 0.129 0.000 1.181 195 A CA 1.843 53.940 52.037 0.100 0.000 0.623 195 A CB -0.657 18.384 19.000 0.068 0.000 0.818 195 A HN 0.328 nan 8.150 nan 0.000 0.443 196 A N -0.219 122.684 122.820 0.139 0.000 1.933 196 A HA -0.058 4.262 4.320 0.001 0.000 0.218 196 A C 2.099 179.798 177.584 0.192 0.000 1.175 196 A CA 1.491 53.623 52.037 0.158 0.000 0.628 196 A CB -0.548 18.553 19.000 0.169 0.000 0.814 196 A HN 0.509 nan 8.150 nan 0.000 0.444 197 I N -0.261 120.452 120.570 0.238 0.000 2.286 197 I HA -0.194 3.976 4.170 0.001 0.000 0.245 197 I C 1.812 178.053 176.117 0.207 0.000 1.104 197 I CA 1.204 62.684 61.300 0.300 0.000 1.397 197 I CB -0.419 37.837 38.000 0.427 0.000 1.072 197 I HN 0.266 nan 8.210 nan 0.000 0.417 198 D N 0.826 121.344 120.400 0.197 0.000 2.104 198 D HA -0.177 4.463 4.640 0.001 0.000 0.194 198 D C 2.368 178.717 176.300 0.081 0.000 0.994 198 D CA 2.039 56.108 54.000 0.114 0.000 0.830 198 D CB -0.317 40.558 40.800 0.125 0.000 0.959 198 D HN 0.364 nan 8.370 nan 0.000 0.452 199 S N 0.672 116.432 115.700 0.100 0.000 2.383 199 S HA -0.143 4.328 4.470 0.001 0.000 0.229 199 S C 2.296 176.955 174.600 0.098 0.000 1.030 199 S CA 0.676 58.927 58.200 0.085 0.000 1.002 199 S CB -0.686 62.569 63.200 0.092 0.000 0.829 199 S HN 0.269 nan 8.310 nan 0.000 0.467 200 I N 1.204 121.859 120.570 0.141 0.000 2.252 200 I HA -0.091 4.080 4.170 0.001 0.000 0.245 200 I C 2.395 178.617 176.117 0.175 0.000 1.102 200 I CA 0.957 62.368 61.300 0.184 0.000 1.385 200 I CB -0.392 37.771 38.000 0.272 0.000 1.064 200 I HN 0.219 nan 8.210 nan 0.000 0.414 201 V N 0.725 120.705 119.914 0.111 0.000 2.515 201 V HA -0.202 3.919 4.120 0.001 0.000 0.250 201 V C 2.492 178.544 176.094 -0.071 0.000 1.058 201 V CA 2.067 64.364 62.300 -0.004 0.000 1.064 201 V CB -0.560 31.184 31.823 -0.132 0.000 0.675 201 V HN 0.581 nan 8.190 nan 0.000 0.461 202 S N 0.413 116.094 115.700 -0.031 0.000 2.496 202 S HA 0.131 4.601 4.470 0.001 0.000 0.224 202 S C 1.901 176.489 174.600 -0.020 0.000 0.996 202 S CA 0.763 58.934 58.200 -0.050 0.000 0.927 202 S CB 0.027 63.209 63.200 -0.029 0.000 0.774 202 S HN 0.491 nan 8.310 nan 0.000 0.524 203 A N 1.222 124.056 122.820 0.023 0.000 2.072 203 A HA 0.371 4.691 4.320 0.001 0.000 0.216 203 A C 0.809 178.420 177.584 0.045 0.000 1.156 203 A CA 0.885 52.946 52.037 0.040 0.000 0.701 203 A CB -0.208 18.834 19.000 0.070 0.000 0.816 203 A HN 0.811 nan 8.150 nan 0.000 0.458 204 E N 0.000 120.229 120.200 0.048 0.000 2.725 204 E HA 0.000 4.351 4.350 0.001 0.000 0.291 204 E CA 0.000 56.437 56.400 0.061 0.000 0.976 204 E CB 0.000 29.772 29.700 0.120 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440