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 2zb9_1_A DATA FIRST_RESID 17 DATA SEQUENCE GRRPAEEVRA EVLHAVGELL LTEGTAQLTF ERVARVSGVS KTTLYKWWPS DATA SEQUENCE KGALALDGYF HAVEDTLAFP DTGDVRADLL AQLRAFTHVM TRTPGGRILT DATA SEQUENCE ELIGAAQTDA DLATAYRQLY SAQRRALAAE RLRHARELGQ IRPDVDVQVL DATA SEQUENCE VDQLWGAVYH RLLIPDEPVD DAFVTALVTN LLDGVCPR 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 17 G C 0.000 174.913 174.900 0.022 0.000 0.946 17 G CA 0.000 45.116 45.100 0.026 0.000 0.502 18 R N -1.259 119.246 120.500 0.009 0.000 2.518 18 R HA 0.414 4.754 4.340 0.001 0.000 0.419 18 R C 0.961 177.253 176.300 -0.015 0.000 0.902 18 R CA -0.407 55.687 56.100 -0.011 0.000 1.146 18 R CB 0.494 30.782 30.300 -0.021 0.000 1.652 18 R HN 0.364 nan 8.270 nan 0.000 0.555 19 R N 1.955 122.455 120.500 0.000 0.000 2.006 19 R HA 0.337 4.677 4.340 0.001 0.000 0.181 19 R C -1.090 175.215 176.300 0.008 0.000 1.617 19 R CA 0.291 56.391 56.100 -0.001 0.000 1.276 19 R CB -0.757 29.544 30.300 0.003 0.000 1.107 19 R HN 0.065 nan 8.270 nan 0.000 0.474 20 P HA -0.048 nan 4.420 nan 0.000 0.222 20 P C 0.573 177.909 177.300 0.061 0.000 1.147 20 P CA 1.674 64.796 63.100 0.036 0.000 0.790 20 P CB 0.046 31.769 31.700 0.038 0.000 0.780 21 A N 1.254 124.115 122.820 0.068 0.000 1.930 21 A HA -0.153 4.167 4.320 0.001 0.000 0.215 21 A C 2.318 179.910 177.584 0.014 0.000 1.176 21 A CA 1.431 53.541 52.037 0.123 0.000 0.632 21 A CB -1.115 17.971 19.000 0.143 0.000 0.819 21 A HN 0.369 nan 8.150 nan 0.000 0.445 22 E N 0.212 120.384 120.200 -0.048 0.000 2.152 22 E HA -0.183 4.167 4.350 0.001 0.000 0.192 22 E C 1.548 178.093 176.600 -0.091 0.000 0.983 22 E CA 1.156 57.481 56.400 -0.125 0.000 0.818 22 E CB -0.363 29.280 29.700 -0.094 0.000 0.758 22 E HN 0.698 nan 8.360 nan 0.000 0.467 23 E N 0.842 121.025 120.200 -0.029 0.000 2.077 23 E HA -0.144 4.207 4.350 0.001 0.000 0.193 23 E C 2.276 178.886 176.600 0.017 0.000 0.989 23 E CA 1.449 57.844 56.400 -0.009 0.000 0.800 23 E CB 0.050 29.755 29.700 0.008 0.000 0.746 23 E HN 0.148 nan 8.360 nan 0.000 0.452 24 V N 1.147 121.098 119.914 0.063 0.000 2.343 24 V HA -0.266 3.855 4.120 0.001 0.000 0.247 24 V C 2.408 178.590 176.094 0.148 0.000 1.051 24 V CA 1.917 64.310 62.300 0.156 0.000 1.036 24 V CB -0.481 31.521 31.823 0.299 0.000 0.654 24 V HN 0.182 nan 8.190 nan 0.000 0.451 25 R N 0.068 120.518 120.500 -0.084 0.000 2.081 25 R HA -0.169 4.172 4.340 0.001 0.000 0.235 25 R C 2.309 178.590 176.300 -0.032 0.000 1.131 25 R CA 1.652 57.587 56.100 -0.275 0.000 0.960 25 R CB -0.458 29.393 30.300 -0.748 0.000 0.856 25 R HN 0.507 nan 8.270 nan 0.000 0.436 26 A N 0.719 123.502 122.820 -0.063 0.000 1.902 26 A HA -0.189 4.131 4.320 0.001 0.000 0.217 26 A C 1.918 179.527 177.584 0.040 0.000 1.181 26 A CA 1.617 53.631 52.037 -0.039 0.000 0.623 26 A CB -0.457 18.515 19.000 -0.048 0.000 0.818 26 A HN 0.473 nan 8.150 nan 0.000 0.443 27 E N -0.458 119.778 120.200 0.060 0.000 2.077 27 E HA -0.134 4.217 4.350 0.001 0.000 0.193 27 E C 2.018 178.699 176.600 0.135 0.000 0.989 27 E CA 1.364 57.819 56.400 0.092 0.000 0.800 27 E CB -0.240 29.508 29.700 0.080 0.000 0.746 27 E HN 0.404 nan 8.360 nan 0.000 0.452 28 V N 1.072 121.079 119.914 0.156 0.000 2.295 28 V HA -0.241 3.879 4.120 0.001 0.000 0.246 28 V C 2.246 178.352 176.094 0.019 0.000 1.049 28 V CA 1.208 63.593 62.300 0.143 0.000 1.024 28 V CB -0.366 31.661 31.823 0.340 0.000 0.648 28 V HN 0.238 nan 8.190 nan 0.000 0.447 29 L N -0.188 121.053 121.223 0.030 0.000 2.079 29 L HA -0.197 4.144 4.340 0.001 0.000 0.210 29 L C 2.423 179.288 176.870 -0.007 0.000 1.081 29 L CA 2.230 57.041 54.840 -0.048 0.000 0.752 29 L CB -1.164 40.871 42.059 -0.040 0.000 0.896 29 L HN 0.555 nan 8.230 nan 0.000 0.433 30 H N -0.947 118.105 119.070 -0.029 0.000 2.357 30 H HA -0.061 4.495 4.556 0.001 0.000 0.301 30 H C 2.074 177.386 175.328 -0.027 0.000 1.082 30 H CA 1.627 57.664 56.048 -0.017 0.000 1.342 30 H CB 0.124 29.882 29.762 -0.007 0.000 1.389 30 H HN 0.303 nan 8.280 nan 0.000 0.511 31 A N -0.008 122.802 122.820 -0.016 0.000 1.902 31 A HA -0.107 4.213 4.320 0.001 0.000 0.217 31 A C 2.647 180.148 177.584 -0.139 0.000 1.181 31 A CA 1.614 53.609 52.037 -0.071 0.000 0.623 31 A CB -0.900 18.099 19.000 -0.002 0.000 0.818 31 A HN 0.334 nan 8.150 nan 0.000 0.443 32 V N -0.041 119.779 119.914 -0.157 0.000 2.295 32 V HA -0.190 3.930 4.120 0.001 0.000 0.246 32 V C 2.835 178.841 176.094 -0.147 0.000 1.049 32 V CA 2.007 64.193 62.300 -0.190 0.000 1.024 32 V CB -1.509 30.145 31.823 -0.281 0.000 0.648 32 V HN 0.602 nan 8.190 nan 0.000 0.447 33 G N -0.016 108.698 108.800 -0.143 0.000 2.418 33 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 33 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 33 G C 1.532 176.345 174.900 -0.145 0.000 1.158 33 G CA 0.987 46.016 45.100 -0.119 0.000 0.771 33 G HN 0.641 nan 8.290 nan 0.000 0.545 34 E N 0.139 120.202 120.200 -0.229 0.000 2.051 34 E HA -0.139 4.211 4.350 0.001 0.000 0.192 34 E C 2.413 178.947 176.600 -0.109 0.000 0.991 34 E CA 1.146 57.430 56.400 -0.193 0.000 0.799 34 E CB -0.370 29.180 29.700 -0.251 0.000 0.748 34 E HN 0.329 nan 8.360 nan 0.000 0.449 35 L N 0.814 121.975 121.223 -0.103 0.000 2.027 35 L HA -0.088 4.252 4.340 0.001 0.000 0.206 35 L C 2.529 179.364 176.870 -0.059 0.000 1.074 35 L CA 1.280 56.076 54.840 -0.073 0.000 0.745 35 L CB -0.769 41.242 42.059 -0.080 0.000 0.898 35 L HN 0.272 nan 8.230 nan 0.000 0.433 36 L N -0.910 120.277 121.223 -0.060 0.000 2.012 36 L HA -0.204 4.137 4.340 0.001 0.000 0.210 36 L C 2.214 179.082 176.870 -0.004 0.000 1.073 36 L CA 1.801 56.624 54.840 -0.029 0.000 0.748 36 L CB -0.758 41.299 42.059 -0.004 0.000 0.891 36 L HN 0.257 nan 8.230 nan 0.000 0.431 37 L N -1.002 120.220 121.223 -0.002 0.000 2.376 37 L HA -0.075 4.265 4.340 0.001 0.000 0.219 37 L C 2.394 179.257 176.870 -0.011 0.000 1.133 37 L CA 1.863 56.708 54.840 0.008 0.000 0.816 37 L CB -1.071 40.985 42.059 -0.005 0.000 0.933 37 L HN 0.614 nan 8.230 nan 0.000 0.449 38 T N -5.851 108.689 114.554 -0.023 0.000 3.034 38 T HA 0.077 4.427 4.350 0.001 0.000 0.248 38 T C 1.479 176.166 174.700 -0.021 0.000 1.040 38 T CA 0.285 62.371 62.100 -0.022 0.000 1.107 38 T CB 0.088 68.941 68.868 -0.025 0.000 0.932 38 T HN 0.296 nan 8.240 nan 0.000 0.474 39 E N 0.543 120.729 120.200 -0.024 0.000 2.514 39 E HA 0.459 4.809 4.350 0.001 0.000 0.215 39 E C 0.811 177.397 176.600 -0.023 0.000 0.946 39 E CA -0.012 56.374 56.400 -0.023 0.000 1.038 39 E CB 1.065 30.750 29.700 -0.024 0.000 1.069 39 E HN 0.682 nan 8.360 nan 0.000 0.503 40 G N 0.642 109.428 108.800 -0.025 0.000 2.707 40 G HA2 -0.249 3.712 3.960 0.001 0.000 0.686 40 G HA3 -0.249 3.712 3.960 0.001 0.000 0.686 40 G C 0.542 175.422 174.900 -0.033 0.000 1.315 40 G CA -0.264 44.820 45.100 -0.028 0.000 0.832 40 G HN 0.011 nan 8.290 nan 0.000 0.573 41 T N 0.941 115.472 114.554 -0.038 0.000 2.788 41 T HA 0.076 4.426 4.350 0.001 0.000 0.268 41 T C 2.879 177.561 174.700 -0.029 0.000 1.044 41 T CA 2.694 64.770 62.100 -0.040 0.000 1.139 41 T CB -0.401 68.440 68.868 -0.044 0.000 0.867 41 T HN 1.666 nan 8.240 nan 0.000 0.454 42 A N 1.315 124.122 122.820 -0.021 0.000 1.972 42 A HA -0.119 4.201 4.320 0.001 0.000 0.219 42 A C 2.320 179.899 177.584 -0.008 0.000 1.169 42 A CA 1.070 53.101 52.037 -0.010 0.000 0.635 42 A CB -0.385 18.610 19.000 -0.008 0.000 0.810 42 A HN 0.320 nan 8.150 nan 0.000 0.446 43 Q N -1.203 118.587 119.800 -0.016 0.000 2.378 43 Q HA 0.080 4.421 4.340 0.001 0.000 0.205 43 Q C 0.199 176.183 176.000 -0.026 0.000 0.954 43 Q CA 0.079 55.872 55.803 -0.016 0.000 0.901 43 Q CB -0.304 28.422 28.738 -0.020 0.000 0.981 43 Q HN 0.545 nan 8.270 nan 0.000 0.483 44 L N 2.287 123.485 121.223 -0.042 0.000 2.418 44 L HA 0.132 4.472 4.340 0.001 0.000 0.274 44 L C -0.084 176.748 176.870 -0.064 0.000 1.135 44 L CA 0.564 55.359 54.840 -0.075 0.000 0.870 44 L CB 0.645 42.639 42.059 -0.109 0.000 1.154 44 L HN 0.058 nan 8.230 nan 0.000 0.462 45 T N 0.664 115.177 114.554 -0.067 0.000 2.900 45 T HA 0.394 4.745 4.350 0.001 0.000 0.303 45 T C 0.880 175.561 174.700 -0.032 0.000 1.142 45 T CA -0.555 61.548 62.100 0.006 0.000 1.007 45 T CB 0.550 69.460 68.868 0.070 0.000 1.156 45 T HN 0.321 nan 8.240 nan 0.000 0.490 46 F N 0.603 120.581 119.950 0.047 0.000 2.171 46 F HA 0.071 4.598 4.527 0.000 0.000 0.300 46 F C 2.553 178.334 175.800 -0.032 0.000 1.090 46 F CA 1.367 59.374 58.000 0.012 0.000 1.293 46 F CB -0.280 38.752 39.000 0.052 0.000 1.013 46 F HN 0.682 nan 8.300 nan 0.000 0.486 47 E N -0.284 120.023 120.200 0.178 0.000 2.110 47 E HA -0.224 4.126 4.350 0.001 0.000 0.193 47 E C 2.177 178.804 176.600 0.045 0.000 0.988 47 E CA 0.961 57.414 56.400 0.088 0.000 0.804 47 E CB -0.037 29.716 29.700 0.087 0.000 0.745 47 E HN 0.075 nan 8.360 nan 0.000 0.458 48 R N -0.214 120.304 120.500 0.030 0.000 2.073 48 R HA -0.057 4.284 4.340 0.001 0.000 0.229 48 R C 1.973 178.264 176.300 -0.015 0.000 1.120 48 R CA 1.090 57.191 56.100 0.002 0.000 0.967 48 R CB -0.495 29.798 30.300 -0.012 0.000 0.862 48 R HN 0.043 nan 8.270 nan 0.000 0.436 49 V N 0.879 120.769 119.914 -0.040 0.000 2.343 49 V HA -0.176 3.944 4.120 0.001 0.000 0.247 49 V C 2.330 178.422 176.094 -0.003 0.000 1.051 49 V CA 1.885 64.152 62.300 -0.054 0.000 1.036 49 V CB -0.852 30.891 31.823 -0.133 0.000 0.654 49 V HN 0.538 nan 8.190 nan 0.000 0.451 50 A N 0.022 122.851 122.820 0.016 0.000 1.902 50 A HA -0.259 4.061 4.320 0.001 0.000 0.217 50 A C 2.409 180.005 177.584 0.020 0.000 1.181 50 A CA 2.106 54.158 52.037 0.024 0.000 0.623 50 A CB -0.545 18.460 19.000 0.009 0.000 0.818 50 A HN 0.497 nan 8.150 nan 0.000 0.443 51 R N -0.454 120.055 120.500 0.015 0.000 2.066 51 R HA -0.077 4.264 4.340 0.001 0.000 0.232 51 R C 1.877 178.187 176.300 0.016 0.000 1.131 51 R CA 1.737 57.846 56.100 0.014 0.000 0.955 51 R CB -0.351 29.957 30.300 0.013 0.000 0.851 51 R HN 0.292 nan 8.270 nan 0.000 0.432 52 V N 0.743 120.664 119.914 0.012 0.000 2.427 52 V HA -0.192 3.929 4.120 0.001 0.000 0.248 52 V C 2.256 178.368 176.094 0.029 0.000 1.051 52 V CA 2.020 64.329 62.300 0.015 0.000 1.048 52 V CB -0.050 31.775 31.823 0.003 0.000 0.666 52 V HN 0.587 nan 8.190 nan 0.000 0.456 53 S N -0.571 115.151 115.700 0.036 0.000 2.470 53 S HA 0.265 4.735 4.470 0.001 0.000 0.222 53 S C 1.744 176.378 174.600 0.056 0.000 1.024 53 S CA 0.869 59.104 58.200 0.058 0.000 0.931 53 S CB 0.683 63.931 63.200 0.080 0.000 0.791 53 S HN 1.136 nan 8.310 nan 0.000 0.513 54 G N 0.399 109.225 108.800 0.043 0.000 2.157 54 G HA2 -0.209 3.752 3.960 0.001 0.000 0.248 54 G HA3 -0.209 3.752 3.960 0.001 0.000 0.248 54 G C -0.020 174.903 174.900 0.039 0.000 0.979 54 G CA 0.049 45.170 45.100 0.036 0.000 0.650 54 G HN 0.723 nan 8.290 nan 0.000 0.529 55 V N 2.048 121.994 119.914 0.053 0.000 2.472 55 V HA 0.651 4.771 4.120 0.001 0.000 0.290 55 V C 1.173 177.275 176.094 0.013 0.000 1.037 55 V CA -0.122 62.208 62.300 0.050 0.000 0.908 55 V CB 1.614 33.506 31.823 0.116 0.000 0.985 55 V HN 0.962 nan 8.190 nan 0.000 0.454 56 S N 3.892 119.576 115.700 -0.026 0.000 2.573 56 S HA 0.147 4.617 4.470 0.001 0.000 0.277 56 S C 0.890 175.427 174.600 -0.104 0.000 1.346 56 S CA -0.324 57.841 58.200 -0.058 0.000 1.034 56 S CB 0.513 63.673 63.200 -0.067 0.000 0.879 56 S HN 0.694 nan 8.310 nan 0.000 0.528 57 K N 1.199 121.507 120.400 -0.152 0.000 2.147 57 K HA -0.091 4.229 4.320 0.001 0.000 0.205 57 K C 2.235 178.566 176.600 -0.448 0.000 1.049 57 K CA 1.709 57.786 56.287 -0.351 0.000 0.936 57 K CB -0.744 31.488 32.500 -0.447 0.000 0.722 57 K HN 0.725 nan 8.250 nan 0.000 0.446 58 T N 0.769 115.187 114.554 -0.226 0.000 2.665 58 T HA -0.178 4.172 4.350 0.001 0.000 0.268 58 T C 1.894 176.486 174.700 -0.181 0.000 1.035 58 T CA 2.067 64.095 62.100 -0.120 0.000 1.151 58 T CB -0.451 68.367 68.868 -0.082 0.000 0.862 58 T HN 0.316 nan 8.240 nan 0.000 0.438 59 T N 2.032 116.425 114.554 -0.267 0.000 2.777 59 T HA 0.004 4.354 4.350 0.001 0.000 0.266 59 T C 1.885 176.282 174.700 -0.505 0.000 1.040 59 T CA 0.612 62.406 62.100 -0.510 0.000 1.141 59 T CB -0.370 68.163 68.868 -0.559 0.000 0.868 59 T HN 0.050 nan 8.240 nan 0.000 0.444 60 L N 0.357 121.494 121.223 -0.144 0.000 2.012 60 L HA -0.026 4.315 4.340 0.001 0.000 0.210 60 L C 2.160 179.273 176.870 0.406 0.000 1.073 60 L CA 1.603 56.623 54.840 0.301 0.000 0.748 60 L CB -1.270 41.005 42.059 0.360 0.000 0.891 60 L HN 0.429 nan 8.230 nan 0.000 0.431 61 Y N -0.289 120.082 120.300 0.118 0.000 2.256 61 Y HA -0.307 4.244 4.550 0.001 0.000 0.288 61 Y C 2.453 178.342 175.900 -0.018 0.000 1.155 61 Y CA 0.758 58.839 58.100 -0.031 0.000 1.203 61 Y CB -0.188 38.168 38.460 -0.173 0.000 0.980 61 Y HN 0.233 nan 8.280 nan 0.000 0.530 62 K N -0.938 119.472 120.400 0.016 0.000 2.057 62 K HA -0.187 4.134 4.320 0.001 0.000 0.206 62 K C 1.650 178.222 176.600 -0.046 0.000 1.050 62 K CA 1.335 57.563 56.287 -0.099 0.000 0.935 62 K CB -0.244 32.073 32.500 -0.306 0.000 0.715 62 K HN 0.335 nan 8.250 nan 0.000 0.439 63 W N -0.306 120.856 121.300 -0.230 0.000 2.523 63 W HA 0.004 4.664 4.660 0.000 0.000 0.278 63 W C 0.269 176.318 176.519 -0.784 0.000 1.236 63 W CA 0.037 56.968 57.345 -0.690 0.000 1.306 63 W CB -0.009 28.640 29.460 -1.352 0.000 1.101 63 W HN 0.061 nan 8.180 nan 0.000 0.577 64 W N 2.380 123.946 121.300 0.444 0.000 2.521 64 W HA 0.213 4.873 4.660 0.000 0.000 0.310 64 W C -1.565 175.201 176.519 0.411 0.000 1.000 64 W CA -1.874 55.714 57.345 0.405 0.000 1.353 64 W CB 0.567 30.285 29.460 0.430 0.000 1.276 64 W HN -0.265 nan 8.180 nan 0.000 0.417 65 P HA -0.136 nan 4.420 nan 0.000 0.228 65 P C 0.516 177.953 177.300 0.229 0.000 1.151 65 P CA 1.319 64.550 63.100 0.219 0.000 0.770 65 P CB 0.725 32.507 31.700 0.137 0.000 0.786 66 S N -2.654 113.301 115.700 0.425 0.000 2.588 66 S HA 0.434 4.905 4.470 0.001 0.000 0.269 66 S C 0.705 175.649 174.600 0.573 0.000 1.157 66 S CA -0.692 57.753 58.200 0.408 0.000 0.824 66 S CB 2.031 65.372 63.200 0.235 0.000 1.126 66 S HN -0.222 nan 8.310 nan 0.000 0.464 67 K N 1.244 121.944 120.400 0.500 0.000 2.103 67 K HA 0.074 4.394 4.320 0.001 0.000 0.207 67 K C 1.916 178.591 176.600 0.125 0.000 1.048 67 K CA 2.446 58.902 56.287 0.281 0.000 0.930 67 K CB -1.285 31.355 32.500 0.234 0.000 0.716 67 K HN 0.778 nan 8.250 nan 0.000 0.444 68 G N 0.045 108.938 108.800 0.155 0.000 2.446 68 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 68 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 68 G C 1.685 176.666 174.900 0.135 0.000 1.168 68 G CA 1.102 46.274 45.100 0.120 0.000 0.771 68 G HN 0.477 nan 8.290 nan 0.000 0.551 69 A N 0.206 123.150 122.820 0.207 0.000 1.933 69 A HA 0.082 4.403 4.320 0.001 0.000 0.218 69 A C 2.357 180.069 177.584 0.213 0.000 1.175 69 A CA 1.672 53.871 52.037 0.270 0.000 0.628 69 A CB -0.399 18.831 19.000 0.384 0.000 0.814 69 A HN 0.427 nan 8.150 nan 0.000 0.444 70 L N -0.246 121.018 121.223 0.068 0.000 2.017 70 L HA -0.060 4.280 4.340 0.001 0.000 0.208 70 L C 2.707 179.393 176.870 -0.307 0.000 1.073 70 L CA 2.260 56.867 54.840 -0.388 0.000 0.745 70 L CB -0.804 40.922 42.059 -0.555 0.000 0.894 70 L HN 0.333 nan 8.230 nan 0.000 0.432 71 A N -0.640 122.092 122.820 -0.146 0.000 1.877 71 A HA -0.148 4.173 4.320 0.001 0.000 0.216 71 A C 2.140 179.733 177.584 0.016 0.000 1.186 71 A CA 1.781 53.771 52.037 -0.080 0.000 0.620 71 A CB -0.873 18.096 19.000 -0.052 0.000 0.822 71 A HN 0.417 nan 8.150 nan 0.000 0.443 72 L N 0.100 121.356 121.223 0.055 0.000 2.017 72 L HA -0.169 4.172 4.340 0.001 0.000 0.208 72 L C 2.237 179.244 176.870 0.229 0.000 1.073 72 L CA 2.293 57.204 54.840 0.119 0.000 0.745 72 L CB -1.554 40.568 42.059 0.106 0.000 0.894 72 L HN 0.427 nan 8.230 nan 0.000 0.432 73 D N -0.434 120.086 120.400 0.200 0.000 2.117 73 D HA -0.121 4.520 4.640 0.001 0.000 0.198 73 D C 2.133 178.635 176.300 0.337 0.000 0.982 73 D CA 1.327 55.512 54.000 0.308 0.000 0.828 73 D CB -0.010 41.038 40.800 0.412 0.000 0.967 73 D HN 0.277 nan 8.370 nan 0.000 0.464 74 G N -1.025 107.839 108.800 0.108 0.000 2.418 74 G HA2 -0.303 3.657 3.960 0.001 0.000 0.217 74 G HA3 -0.303 3.657 3.960 0.001 0.000 0.217 74 G C 1.649 176.641 174.900 0.154 0.000 1.158 74 G CA 0.828 45.971 45.100 0.071 0.000 0.771 74 G HN 0.345 nan 8.290 nan 0.000 0.545 75 Y N 0.468 120.807 120.300 0.064 0.000 2.145 75 Y HA -0.068 4.483 4.550 0.001 0.000 0.286 75 Y C 2.328 178.319 175.900 0.152 0.000 1.145 75 Y CA 1.597 59.727 58.100 0.049 0.000 1.148 75 Y CB -0.496 37.937 38.460 -0.046 0.000 0.981 75 Y HN 0.177 nan 8.280 nan 0.000 0.507 76 F N 0.325 120.377 119.950 0.171 0.000 2.091 76 F HA -0.320 4.208 4.527 0.001 0.000 0.299 76 F C 2.494 178.194 175.800 -0.165 0.000 1.103 76 F CA 2.377 60.437 58.000 0.099 0.000 1.228 76 F CB -0.669 38.364 39.000 0.055 0.000 0.984 76 F HN 0.182 nan 8.300 nan 0.000 0.477 77 H N -0.586 118.633 119.070 0.249 0.000 2.495 77 H HA 0.096 4.653 4.556 0.001 0.000 0.287 77 H C 2.267 177.565 175.328 -0.049 0.000 1.033 77 H CA 0.974 57.090 56.048 0.114 0.000 1.307 77 H CB -0.439 29.427 29.762 0.173 0.000 1.401 77 H HN 0.427 nan 8.280 nan 0.000 0.555 78 A N 0.904 123.698 122.820 -0.043 0.000 1.970 78 A HA -0.048 4.273 4.320 0.001 0.000 0.216 78 A C 2.386 179.844 177.584 -0.211 0.000 1.170 78 A CA 1.407 53.368 52.037 -0.126 0.000 0.645 78 A CB -0.349 18.547 19.000 -0.173 0.000 0.816 78 A HN 0.288 nan 8.150 nan 0.000 0.447 79 V N -2.979 116.726 119.914 -0.348 0.000 3.578 79 V HA 0.138 4.259 4.120 0.001 0.000 0.290 79 V C 1.639 177.565 176.094 -0.280 0.000 1.376 79 V CA 1.066 63.181 62.300 -0.308 0.000 1.083 79 V CB -0.239 31.352 31.823 -0.387 0.000 0.911 79 V HN 0.564 nan 8.190 nan 0.000 0.433 80 E N 1.588 121.575 120.200 -0.355 0.000 2.048 80 E HA -0.328 4.022 4.350 0.001 0.000 0.202 80 E C 1.720 178.197 176.600 -0.206 0.000 1.021 80 E CA 2.520 58.689 56.400 -0.385 0.000 0.825 80 E CB -0.102 29.384 29.700 -0.355 0.000 0.756 80 E HN 0.662 nan 8.360 nan 0.000 0.454 81 D N -0.522 119.804 120.400 -0.122 0.000 2.097 81 D HA -0.123 4.518 4.640 0.001 0.000 0.195 81 D C 2.005 178.256 176.300 -0.082 0.000 0.989 81 D CA 1.826 55.781 54.000 -0.075 0.000 0.827 81 D CB -0.645 40.131 40.800 -0.040 0.000 0.966 81 D HN 0.219 nan 8.370 nan 0.000 0.456 82 T N 0.530 115.033 114.554 -0.085 0.000 2.833 82 T HA -0.037 4.313 4.350 0.001 0.000 0.269 82 T C 1.785 176.436 174.700 -0.082 0.000 1.054 82 T CA 0.630 62.689 62.100 -0.068 0.000 1.135 82 T CB -0.041 68.800 68.868 -0.046 0.000 0.869 82 T HN 0.155 nan 8.240 nan 0.000 0.466 83 L N 0.474 121.625 121.223 -0.121 0.000 2.628 83 L HA 0.410 4.751 4.340 0.001 0.000 0.229 83 L C 1.197 177.898 176.870 -0.281 0.000 1.137 83 L CA -0.626 54.117 54.840 -0.162 0.000 0.909 83 L CB -0.440 41.551 42.059 -0.113 0.000 1.137 83 L HN 0.121 nan 8.230 nan 0.000 0.470 84 A N 0.165 122.870 122.820 -0.191 0.000 2.466 84 A HA 0.241 4.561 4.320 0.001 0.000 0.238 84 A C -0.515 176.959 177.584 -0.184 0.000 1.074 84 A CA 0.061 52.026 52.037 -0.121 0.000 0.774 84 A CB -0.104 18.867 19.000 -0.049 0.000 1.015 84 A HN 0.138 nan 8.150 nan 0.000 0.498 85 F N 1.883 121.812 119.950 -0.035 0.000 2.424 85 F HA 0.384 4.911 4.527 0.001 0.000 0.356 85 F C -1.656 174.150 175.800 0.010 0.000 1.110 85 F CA -1.524 56.475 58.000 -0.001 0.000 1.161 85 F CB 0.801 39.797 39.000 -0.006 0.000 1.115 85 F HN 0.351 nan 8.300 nan 0.000 0.507 86 P HA 0.100 nan 4.420 nan 0.000 0.271 86 P C -0.850 176.538 177.300 0.147 0.000 1.218 86 P CA -0.121 63.042 63.100 0.104 0.000 0.780 86 P CB 0.641 32.382 31.700 0.068 0.000 0.901 87 D N 0.665 121.131 120.400 0.109 0.000 2.552 87 D HA 0.092 4.733 4.640 0.001 0.000 0.285 87 D C 0.613 176.976 176.300 0.105 0.000 1.206 87 D CA -0.093 53.982 54.000 0.126 0.000 0.826 87 D CB -0.032 40.823 40.800 0.091 0.000 1.179 87 D HN 0.268 nan 8.370 nan 0.000 0.508 88 T N -1.796 112.813 114.554 0.091 0.000 3.081 88 T HA 0.333 4.684 4.350 0.001 0.000 0.250 88 T C 1.476 176.212 174.700 0.060 0.000 1.100 88 T CA 0.620 62.759 62.100 0.065 0.000 1.038 88 T CB 0.402 69.299 68.868 0.048 0.000 0.962 88 T HN 0.362 nan 8.240 nan 0.000 0.516 89 G N 0.955 109.796 108.800 0.069 0.000 2.163 89 G HA2 -0.162 3.799 3.960 0.001 0.000 0.213 89 G HA3 -0.162 3.799 3.960 0.001 0.000 0.213 89 G C -0.292 174.617 174.900 0.015 0.000 0.991 89 G CA 0.025 45.144 45.100 0.032 0.000 0.653 89 G HN 0.672 nan 8.290 nan 0.000 0.518 90 D N 0.476 120.894 120.400 0.031 0.000 2.408 90 D HA 0.451 5.091 4.640 0.001 0.000 0.261 90 D C 1.322 177.644 176.300 0.037 0.000 1.190 90 D CA 0.030 54.043 54.000 0.023 0.000 0.910 90 D CB 1.146 41.958 40.800 0.021 0.000 1.097 90 D HN 0.151 nan 8.370 nan 0.000 0.522 91 V N 4.973 124.906 119.914 0.030 0.000 2.469 91 V HA -0.187 3.933 4.120 0.001 0.000 0.251 91 V C 2.348 178.470 176.094 0.048 0.000 1.064 91 V CA 2.101 64.430 62.300 0.049 0.000 1.066 91 V CB -0.224 31.618 31.823 0.031 0.000 0.667 91 V HN 0.516 nan 8.190 nan 0.000 0.461 92 R N -0.331 120.183 120.500 0.023 0.000 2.062 92 R HA -0.099 4.241 4.340 0.001 0.000 0.231 92 R C 2.324 178.634 176.300 0.017 0.000 1.136 92 R CA 1.739 57.846 56.100 0.011 0.000 0.948 92 R CB -0.606 29.694 30.300 -0.001 0.000 0.845 92 R HN 0.559 nan 8.270 nan 0.000 0.430 93 A N 1.279 124.112 122.820 0.021 0.000 1.877 93 A HA -0.182 4.139 4.320 0.001 0.000 0.216 93 A C 1.668 179.275 177.584 0.038 0.000 1.186 93 A CA 1.909 53.959 52.037 0.022 0.000 0.620 93 A CB -0.541 18.471 19.000 0.020 0.000 0.822 93 A HN 0.419 nan 8.150 nan 0.000 0.443 94 D N -0.336 120.103 120.400 0.064 0.000 2.117 94 D HA -0.111 4.530 4.640 0.001 0.000 0.197 94 D C 1.786 178.162 176.300 0.128 0.000 0.987 94 D CA 0.889 54.949 54.000 0.101 0.000 0.829 94 D CB -0.424 40.462 40.800 0.144 0.000 0.961 94 D HN 0.261 nan 8.370 nan 0.000 0.460 95 L N 0.585 121.889 121.223 0.134 0.000 2.046 95 L HA -0.128 4.212 4.340 0.001 0.000 0.208 95 L C 2.166 179.062 176.870 0.043 0.000 1.077 95 L CA 1.069 55.994 54.840 0.142 0.000 0.747 95 L CB -0.655 41.452 42.059 0.080 0.000 0.896 95 L HN 0.047 nan 8.230 nan 0.000 0.432 96 L N -0.881 120.348 121.223 0.010 0.000 2.046 96 L HA -0.113 4.227 4.340 0.001 0.000 0.208 96 L C 2.665 179.534 176.870 -0.002 0.000 1.077 96 L CA 1.985 56.814 54.840 -0.017 0.000 0.747 96 L CB -1.857 40.191 42.059 -0.017 0.000 0.896 96 L HN 0.297 nan 8.230 nan 0.000 0.432 97 A N -1.346 121.481 122.820 0.011 0.000 1.902 97 A HA -0.233 4.088 4.320 0.001 0.000 0.217 97 A C 2.268 179.848 177.584 -0.006 0.000 1.181 97 A CA 1.526 53.565 52.037 0.002 0.000 0.623 97 A CB -0.457 18.545 19.000 0.004 0.000 0.818 97 A HN 0.450 nan 8.150 nan 0.000 0.443 98 Q N -0.641 119.151 119.800 -0.013 0.000 2.083 98 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 98 Q C 1.970 178.005 176.000 0.059 0.000 0.969 98 Q CA 0.997 56.752 55.803 -0.079 0.000 0.838 98 Q CB -0.285 28.278 28.738 -0.292 0.000 0.900 98 Q HN 0.470 nan 8.270 nan 0.000 0.436 99 L N 0.717 121.985 121.223 0.075 0.000 2.131 99 L HA -0.126 4.214 4.340 0.001 0.000 0.210 99 L C 2.437 179.392 176.870 0.140 0.000 1.092 99 L CA 1.516 56.407 54.840 0.085 0.000 0.759 99 L CB -0.832 41.153 42.059 -0.125 0.000 0.903 99 L HN 0.216 nan 8.230 nan 0.000 0.435 100 R N -0.881 119.664 120.500 0.074 0.000 2.090 100 R HA -0.048 4.293 4.340 0.001 0.000 0.228 100 R C 2.282 178.643 176.300 0.103 0.000 1.110 100 R CA 1.184 57.327 56.100 0.072 0.000 0.973 100 R CB -0.258 30.059 30.300 0.029 0.000 0.869 100 R HN 0.324 nan 8.270 nan 0.000 0.440 101 A N 0.572 123.446 122.820 0.089 0.000 1.930 101 A HA -0.180 4.141 4.320 0.001 0.000 0.217 101 A C 1.906 179.592 177.584 0.171 0.000 1.175 101 A CA 0.986 53.077 52.037 0.090 0.000 0.627 101 A CB -0.561 18.455 19.000 0.026 0.000 0.815 101 A HN 0.360 nan 8.150 nan 0.000 0.443 102 F N 1.337 121.316 119.950 0.048 0.000 2.102 102 F HA -0.136 4.392 4.527 0.000 0.000 0.298 102 F C 2.441 178.285 175.800 0.073 0.000 1.105 102 F CA 2.271 60.319 58.000 0.079 0.000 1.239 102 F CB -0.784 38.307 39.000 0.153 0.000 0.991 102 F HN 0.190 nan 8.300 nan 0.000 0.474 103 T N -1.162 113.423 114.554 0.053 0.000 2.746 103 T HA -0.264 4.087 4.350 0.001 0.000 0.267 103 T C 1.683 176.345 174.700 -0.063 0.000 1.039 103 T CA 1.885 63.952 62.100 -0.056 0.000 1.142 103 T CB -0.626 68.284 68.868 0.071 0.000 0.866 103 T HN 0.529 nan 8.240 nan 0.000 0.444 104 H N 0.740 119.776 119.070 -0.058 0.000 2.321 104 H HA -0.032 4.524 4.556 0.001 0.000 0.300 104 H C 2.082 177.364 175.328 -0.076 0.000 1.087 104 H CA 1.610 57.628 56.048 -0.050 0.000 1.319 104 H CB -0.573 29.173 29.762 -0.026 0.000 1.379 104 H HN 0.103 nan 8.280 nan 0.000 0.501 105 V N 0.455 120.331 119.914 -0.063 0.000 2.287 105 V HA -0.298 3.822 4.120 0.001 0.000 0.248 105 V C 2.376 178.355 176.094 -0.191 0.000 1.053 105 V CA 1.999 64.232 62.300 -0.112 0.000 1.027 105 V CB -0.455 31.350 31.823 -0.029 0.000 0.646 105 V HN 0.513 nan 8.190 nan 0.000 0.447 106 M N 0.265 119.683 119.600 -0.304 0.000 2.394 106 M HA -0.051 4.429 4.480 0.001 0.000 0.264 106 M C 2.088 178.267 176.300 -0.201 0.000 1.073 106 M CA 2.026 57.147 55.300 -0.300 0.000 1.111 106 M CB -1.396 30.883 32.600 -0.536 0.000 1.401 106 M HN 0.715 nan 8.290 nan 0.000 0.448 107 T N -3.410 111.025 114.554 -0.198 0.000 2.978 107 T HA 0.191 4.542 4.350 0.001 0.000 0.248 107 T C 1.480 176.079 174.700 -0.169 0.000 1.018 107 T CA -0.168 61.842 62.100 -0.149 0.000 1.026 107 T CB 0.306 69.110 68.868 -0.106 0.000 1.032 107 T HN 0.136 nan 8.240 nan 0.000 0.485 108 R N 1.107 121.441 120.500 -0.277 0.000 2.546 108 R HA 0.453 4.794 4.340 0.001 0.000 0.320 108 R C -0.336 175.783 176.300 -0.302 0.000 1.021 108 R CA -0.031 55.881 56.100 -0.313 0.000 1.088 108 R CB 0.459 30.474 30.300 -0.475 0.000 1.278 108 R HN 0.309 nan 8.270 nan 0.000 0.557 109 T N 0.426 114.843 114.554 -0.227 0.000 2.883 109 T HA 0.304 4.655 4.350 0.001 0.000 0.301 109 T C -2.256 172.399 174.700 -0.075 0.000 1.158 109 T CA -1.163 60.855 62.100 -0.137 0.000 1.007 109 T CB 2.782 71.575 68.868 -0.126 0.000 1.186 109 T HN -0.241 nan 8.240 nan 0.000 0.499 110 P HA 0.075 nan 4.420 nan 0.000 0.230 110 P C 1.525 178.825 177.300 -0.000 0.000 1.158 110 P CA 0.435 63.522 63.100 -0.023 0.000 0.769 110 P CB 0.010 31.703 31.700 -0.012 0.000 0.807 111 G N 0.117 108.947 108.800 0.050 0.000 2.442 111 G HA2 -0.231 3.730 3.960 0.001 0.000 0.219 111 G HA3 -0.231 3.730 3.960 0.001 0.000 0.219 111 G C 1.725 176.639 174.900 0.024 0.000 1.141 111 G CA 0.884 46.085 45.100 0.168 0.000 0.763 111 G HN 0.345 nan 8.290 nan 0.000 0.554 112 G N 0.503 109.285 108.800 -0.031 0.000 2.433 112 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 112 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 112 G C 1.856 176.720 174.900 -0.060 0.000 1.186 112 G CA 1.053 46.113 45.100 -0.066 0.000 0.779 112 G HN 0.398 nan 8.290 nan 0.000 0.543 113 R N 0.606 121.069 120.500 -0.061 0.000 2.081 113 R HA 0.021 4.362 4.340 0.001 0.000 0.235 113 R C 2.576 178.828 176.300 -0.081 0.000 1.131 113 R CA 1.159 57.224 56.100 -0.059 0.000 0.960 113 R CB -0.610 29.659 30.300 -0.051 0.000 0.856 113 R HN 0.437 nan 8.270 nan 0.000 0.436 114 I N 0.998 121.501 120.570 -0.111 0.000 2.127 114 I HA -0.337 3.833 4.170 0.001 0.000 0.241 114 I C 2.387 178.362 176.117 -0.238 0.000 1.075 114 I CA 1.043 62.241 61.300 -0.170 0.000 1.334 114 I CB -0.262 37.612 38.000 -0.209 0.000 1.040 114 I HN 0.167 nan 8.210 nan 0.000 0.405 115 L N 0.483 121.518 121.223 -0.314 0.000 2.027 115 L HA -0.184 4.157 4.340 0.001 0.000 0.206 115 L C 2.844 179.686 176.870 -0.048 0.000 1.074 115 L CA 2.485 57.175 54.840 -0.250 0.000 0.745 115 L CB -0.997 40.921 42.059 -0.235 0.000 0.898 115 L HN 0.438 nan 8.230 nan 0.000 0.433 116 T N -4.000 110.545 114.554 -0.015 0.000 2.833 116 T HA -0.183 4.167 4.350 0.001 0.000 0.269 116 T C 1.652 176.327 174.700 -0.042 0.000 1.054 116 T CA 1.408 63.512 62.100 0.006 0.000 1.135 116 T CB -0.456 68.423 68.868 0.019 0.000 0.869 116 T HN 0.439 nan 8.240 nan 0.000 0.466 117 E N 0.756 120.923 120.200 -0.056 0.000 2.208 117 E HA 0.106 4.457 4.350 0.001 0.000 0.193 117 E C 2.156 178.719 176.600 -0.062 0.000 0.988 117 E CA 0.538 56.904 56.400 -0.055 0.000 0.828 117 E CB -0.195 29.474 29.700 -0.051 0.000 0.763 117 E HN 0.493 nan 8.360 nan 0.000 0.478 118 L N 0.554 121.737 121.223 -0.067 0.000 2.109 118 L HA -0.105 4.235 4.340 0.001 0.000 0.207 118 L C 2.339 179.124 176.870 -0.141 0.000 1.086 118 L CA 0.674 55.486 54.840 -0.046 0.000 0.760 118 L CB -0.170 41.907 42.059 0.030 0.000 0.910 118 L HN 0.137 nan 8.230 nan 0.000 0.437 119 I N -0.260 120.170 120.570 -0.234 0.000 2.226 119 I HA -0.213 3.957 4.170 0.001 0.000 0.245 119 I C 2.590 178.578 176.117 -0.215 0.000 1.100 119 I CA 1.428 62.490 61.300 -0.397 0.000 1.374 119 I CB -0.775 37.029 38.000 -0.327 0.000 1.057 119 I HN 0.268 nan 8.210 nan 0.000 0.413 120 G N 0.496 109.221 108.800 -0.126 0.000 2.421 120 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 120 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 120 G C 1.864 176.723 174.900 -0.069 0.000 1.171 120 G CA 0.823 45.874 45.100 -0.081 0.000 0.775 120 G HN 0.487 nan 8.290 nan 0.000 0.543 121 A N 1.165 123.948 122.820 -0.062 0.000 1.933 121 A HA 0.264 4.584 4.320 0.001 0.000 0.218 121 A C 2.787 180.347 177.584 -0.041 0.000 1.175 121 A CA 2.165 54.179 52.037 -0.039 0.000 0.628 121 A CB -0.748 18.239 19.000 -0.022 0.000 0.814 121 A HN 0.859 nan 8.150 nan 0.000 0.444 122 A N -1.002 121.776 122.820 -0.071 0.000 2.024 122 A HA -0.185 4.135 4.320 0.001 0.000 0.220 122 A C 1.953 179.503 177.584 -0.057 0.000 1.164 122 A CA 1.633 53.630 52.037 -0.068 0.000 0.643 122 A CB -0.421 18.492 19.000 -0.146 0.000 0.806 122 A HN 0.490 nan 8.150 nan 0.000 0.451 123 Q N -0.338 119.424 119.800 -0.064 0.000 2.291 123 Q HA -0.103 4.238 4.340 0.001 0.000 0.206 123 Q C 1.297 177.283 176.000 -0.024 0.000 0.976 123 Q CA 1.801 57.578 55.803 -0.044 0.000 0.875 123 Q CB -0.634 28.078 28.738 -0.043 0.000 0.927 123 Q HN 0.850 nan 8.270 nan 0.000 0.450 124 T N -3.418 111.125 114.554 -0.019 0.000 3.337 124 T HA 0.206 4.557 4.350 0.001 0.000 0.299 124 T C -0.415 174.285 174.700 -0.001 0.000 0.998 124 T CA -0.518 61.577 62.100 -0.008 0.000 0.948 124 T CB 0.379 69.242 68.868 -0.007 0.000 1.170 124 T HN -0.135 nan 8.240 nan 0.000 0.508 125 D N 0.818 121.219 120.400 0.001 0.000 2.330 125 D HA 0.569 5.210 4.640 0.001 0.000 0.249 125 D C 1.178 177.489 176.300 0.018 0.000 1.306 125 D CA -0.278 53.729 54.000 0.012 0.000 0.956 125 D CB 1.398 42.208 40.800 0.016 0.000 1.261 125 D HN 0.130 nan 8.370 nan 0.000 0.544 126 A N 3.344 126.175 122.820 0.019 0.000 1.917 126 A HA -0.215 4.105 4.320 0.001 0.000 0.219 126 A C 1.646 179.253 177.584 0.038 0.000 1.182 126 A CA 1.547 53.598 52.037 0.024 0.000 0.633 126 A CB -0.094 18.918 19.000 0.021 0.000 0.819 126 A HN 0.552 nan 8.150 nan 0.000 0.448 127 D N -0.660 119.765 120.400 0.042 0.000 2.117 127 D HA -0.110 4.530 4.640 0.001 0.000 0.198 127 D C 1.864 178.210 176.300 0.076 0.000 0.982 127 D CA 1.320 55.353 54.000 0.056 0.000 0.828 127 D CB -0.322 40.510 40.800 0.054 0.000 0.967 127 D HN 0.372 nan 8.370 nan 0.000 0.464 128 L N 1.197 122.463 121.223 0.072 0.000 2.056 128 L HA -0.043 4.297 4.340 0.001 0.000 0.207 128 L C 2.209 179.148 176.870 0.116 0.000 1.078 128 L CA 1.529 56.425 54.840 0.093 0.000 0.749 128 L CB -0.717 41.383 42.059 0.069 0.000 0.901 128 L HN -0.068 nan 8.230 nan 0.000 0.433 129 A N -1.563 121.303 122.820 0.077 0.000 1.908 129 A HA -0.227 4.094 4.320 0.001 0.000 0.218 129 A C 2.281 179.943 177.584 0.130 0.000 1.181 129 A CA 2.388 54.472 52.037 0.078 0.000 0.627 129 A CB -1.233 17.785 19.000 0.029 0.000 0.818 129 A HN 0.499 nan 8.150 nan 0.000 0.445 130 T N 0.132 114.746 114.554 0.101 0.000 2.746 130 T HA -0.010 4.341 4.350 0.001 0.000 0.267 130 T C 2.192 176.964 174.700 0.120 0.000 1.039 130 T CA 1.577 63.736 62.100 0.097 0.000 1.142 130 T CB -0.403 68.508 68.868 0.071 0.000 0.866 130 T HN 0.603 nan 8.240 nan 0.000 0.444 131 A N 0.156 123.058 122.820 0.136 0.000 1.930 131 A HA -0.051 4.269 4.320 0.001 0.000 0.217 131 A C 2.053 179.738 177.584 0.169 0.000 1.175 131 A CA 1.247 53.371 52.037 0.145 0.000 0.627 131 A CB -0.945 18.148 19.000 0.155 0.000 0.815 131 A HN 0.596 nan 8.150 nan 0.000 0.443 132 Y N 0.541 120.894 120.300 0.088 0.000 2.181 132 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 132 Y C 2.581 178.564 175.900 0.140 0.000 1.146 132 Y CA 2.154 60.321 58.100 0.111 0.000 1.164 132 Y CB -0.135 38.366 38.460 0.068 0.000 0.982 132 Y HN 0.241 nan 8.280 nan 0.000 0.515 133 R N -0.367 120.282 120.500 0.249 0.000 2.062 133 R HA -0.157 4.184 4.340 0.001 0.000 0.229 133 R C 2.299 178.626 176.300 0.044 0.000 1.128 133 R CA 1.782 57.970 56.100 0.147 0.000 0.960 133 R CB -0.432 29.948 30.300 0.132 0.000 0.855 133 R HN 0.466 nan 8.270 nan 0.000 0.432 134 Q N 0.308 120.135 119.800 0.045 0.000 2.119 134 Q HA -0.070 4.270 4.340 0.001 0.000 0.201 134 Q C 1.937 177.910 176.000 -0.046 0.000 0.972 134 Q CA 1.120 56.925 55.803 0.002 0.000 0.847 134 Q CB 0.140 28.894 28.738 0.027 0.000 0.903 134 Q HN 0.339 nan 8.270 nan 0.000 0.433 135 L N -2.028 119.186 121.223 -0.016 0.000 2.556 135 L HA 0.086 4.426 4.340 0.001 0.000 0.226 135 L C 1.247 178.077 176.870 -0.066 0.000 1.089 135 L CA 0.219 55.031 54.840 -0.048 0.000 0.864 135 L CB 0.211 42.318 42.059 0.080 0.000 1.067 135 L HN 0.180 nan 8.230 nan 0.000 0.477 136 Y N -0.264 119.930 120.300 -0.176 0.000 3.274 136 Y HA -0.056 4.494 4.550 0.000 0.000 0.174 136 Y C 2.647 178.526 175.900 -0.035 0.000 0.880 136 Y CA 0.681 58.736 58.100 -0.075 0.000 1.793 136 Y CB -0.329 37.961 38.460 -0.284 0.000 1.409 136 Y HN 0.014 nan 8.280 nan 0.000 0.368 137 S N 1.315 116.950 115.700 -0.108 0.000 2.370 137 S HA -0.235 4.235 4.470 0.001 0.000 0.226 137 S C 2.092 176.656 174.600 -0.060 0.000 1.033 137 S CA 1.464 59.642 58.200 -0.037 0.000 1.011 137 S CB -1.202 62.125 63.200 0.211 0.000 0.852 137 S HN 0.562 nan 8.310 nan 0.000 0.457 138 A N 1.895 124.690 122.820 -0.041 0.000 1.883 138 A HA -0.179 4.141 4.320 0.001 0.000 0.217 138 A C 2.380 179.914 177.584 -0.084 0.000 1.186 138 A CA 1.765 53.774 52.037 -0.047 0.000 0.624 138 A CB -0.901 18.076 19.000 -0.038 0.000 0.822 138 A HN 0.727 nan 8.150 nan 0.000 0.444 139 Q N -1.161 118.567 119.800 -0.119 0.000 2.123 139 Q HA -0.097 4.243 4.340 0.001 0.000 0.199 139 Q C 2.313 178.293 176.000 -0.033 0.000 0.966 139 Q CA 0.899 56.649 55.803 -0.089 0.000 0.845 139 Q CB -0.158 28.458 28.738 -0.203 0.000 0.907 139 Q HN 0.426 nan 8.270 nan 0.000 0.439 140 R N 0.948 121.387 120.500 -0.102 0.000 2.073 140 R HA -0.056 4.284 4.340 0.001 0.000 0.234 140 R C 2.113 178.283 176.300 -0.216 0.000 1.134 140 R CA 1.230 57.209 56.100 -0.201 0.000 0.952 140 R CB -0.517 29.563 30.300 -0.366 0.000 0.850 140 R HN 0.291 nan 8.270 nan 0.000 0.433 141 R N 0.229 120.625 120.500 -0.174 0.000 2.083 141 R HA -0.082 4.258 4.340 0.001 0.000 0.237 141 R C 2.260 178.453 176.300 -0.177 0.000 1.137 141 R CA 1.579 57.579 56.100 -0.166 0.000 0.951 141 R CB -0.436 29.818 30.300 -0.076 0.000 0.851 141 R HN 0.226 nan 8.270 nan 0.000 0.434 142 A N 0.969 123.710 122.820 -0.132 0.000 1.933 142 A HA -0.155 4.166 4.320 0.001 0.000 0.218 142 A C 2.030 179.511 177.584 -0.172 0.000 1.175 142 A CA 1.081 53.045 52.037 -0.123 0.000 0.628 142 A CB -0.363 18.586 19.000 -0.085 0.000 0.814 142 A HN 0.111 nan 8.150 nan 0.000 0.444 143 L N -0.523 120.594 121.223 -0.176 0.000 2.046 143 L HA -0.095 4.245 4.340 0.001 0.000 0.208 143 L C 2.927 179.459 176.870 -0.563 0.000 1.077 143 L CA 1.941 56.656 54.840 -0.209 0.000 0.747 143 L CB -1.250 40.788 42.059 -0.036 0.000 0.896 143 L HN 0.408 nan 8.230 nan 0.000 0.432 144 A N -1.017 121.410 122.820 -0.654 0.000 1.873 144 A HA -0.075 4.246 4.320 0.001 0.000 0.215 144 A C 2.446 179.688 177.584 -0.570 0.000 1.186 144 A CA 1.613 53.033 52.037 -1.027 0.000 0.616 144 A CB -0.915 17.495 19.000 -0.982 0.000 0.823 144 A HN 0.395 nan 8.150 nan 0.000 0.442 145 A N -0.363 122.264 122.820 -0.322 0.000 1.978 145 A HA -0.199 4.122 4.320 0.001 0.000 0.220 145 A C 1.979 179.461 177.584 -0.170 0.000 1.170 145 A CA 1.943 53.877 52.037 -0.171 0.000 0.636 145 A CB -0.523 18.412 19.000 -0.109 0.000 0.810 145 A HN 0.682 nan 8.150 nan 0.000 0.448 146 E N -0.624 119.445 120.200 -0.219 0.000 2.051 146 E HA -0.248 4.102 4.350 0.001 0.000 0.192 146 E C 2.248 178.751 176.600 -0.161 0.000 0.991 146 E CA 1.390 57.689 56.400 -0.168 0.000 0.799 146 E CB -0.076 29.522 29.700 -0.171 0.000 0.748 146 E HN 0.447 nan 8.360 nan 0.000 0.449 147 R N 0.194 120.511 120.500 -0.305 0.000 2.081 147 R HA -0.125 4.216 4.340 0.001 0.000 0.235 147 R C 2.064 178.324 176.300 -0.066 0.000 1.131 147 R CA 1.191 57.163 56.100 -0.212 0.000 0.960 147 R CB -0.707 29.306 30.300 -0.479 0.000 0.856 147 R HN 0.201 nan 8.270 nan 0.000 0.436 148 L N 0.746 121.906 121.223 -0.105 0.000 2.046 148 L HA -0.037 4.303 4.340 0.001 0.000 0.208 148 L C 2.355 179.224 176.870 -0.001 0.000 1.077 148 L CA 1.789 56.618 54.840 -0.018 0.000 0.747 148 L CB -0.793 41.266 42.059 -0.001 0.000 0.896 148 L HN 0.196 nan 8.230 nan 0.000 0.432 149 R N -1.715 118.779 120.500 -0.009 0.000 2.120 149 R HA -0.202 4.138 4.340 0.001 0.000 0.234 149 R C 2.251 178.581 176.300 0.050 0.000 1.123 149 R CA 1.167 57.273 56.100 0.010 0.000 0.975 149 R CB -0.494 29.805 30.300 -0.001 0.000 0.866 149 R HN 0.406 nan 8.270 nan 0.000 0.446 150 H N 0.838 119.881 119.070 -0.045 0.000 2.321 150 H HA -0.019 4.537 4.556 0.001 0.000 0.300 150 H C 1.831 177.149 175.328 -0.017 0.000 1.087 150 H CA 1.824 57.854 56.048 -0.030 0.000 1.319 150 H CB -0.171 29.572 29.762 -0.033 0.000 1.379 150 H HN 0.213 nan 8.280 nan 0.000 0.501 151 A N 0.703 123.491 122.820 -0.053 0.000 1.933 151 A HA -0.177 4.143 4.320 0.001 0.000 0.218 151 A C 2.492 180.024 177.584 -0.086 0.000 1.175 151 A CA 1.681 53.657 52.037 -0.101 0.000 0.628 151 A CB -0.659 18.326 19.000 -0.024 0.000 0.814 151 A HN 0.494 nan 8.150 nan 0.000 0.444 152 R N -0.134 120.339 120.500 -0.045 0.000 2.075 152 R HA -0.142 4.198 4.340 0.001 0.000 0.232 152 R C 1.943 178.217 176.300 -0.044 0.000 1.126 152 R CA 1.686 57.766 56.100 -0.034 0.000 0.963 152 R CB -0.251 30.041 30.300 -0.014 0.000 0.858 152 R HN 0.682 nan 8.270 nan 0.000 0.435 153 E N 0.245 120.415 120.200 -0.049 0.000 2.153 153 E HA -0.156 4.195 4.350 0.001 0.000 0.194 153 E C 1.666 178.219 176.600 -0.079 0.000 0.988 153 E CA 0.962 57.337 56.400 -0.043 0.000 0.811 153 E CB 0.034 29.734 29.700 -0.001 0.000 0.746 153 E HN 0.390 nan 8.360 nan 0.000 0.466 154 L N -0.428 120.707 121.223 -0.146 0.000 2.591 154 L HA 0.144 4.484 4.340 0.001 0.000 0.228 154 L C 1.300 178.119 176.870 -0.086 0.000 1.133 154 L CA 0.371 55.125 54.840 -0.143 0.000 0.880 154 L CB -0.065 41.855 42.059 -0.231 0.000 1.033 154 L HN 0.305 nan 8.230 nan 0.000 0.450 155 G N 0.127 108.887 108.800 -0.067 0.000 2.143 155 G HA2 -0.295 3.665 3.960 0.001 0.000 0.249 155 G HA3 -0.295 3.665 3.960 0.001 0.000 0.249 155 G C 0.738 175.614 174.900 -0.039 0.000 0.981 155 G CA 0.288 45.362 45.100 -0.044 0.000 0.665 155 G HN 0.498 nan 8.290 nan 0.000 0.528 156 Q N -0.785 118.987 119.800 -0.047 0.000 2.425 156 Q HA 0.405 4.746 4.340 0.001 0.000 0.204 156 Q C 0.872 176.858 176.000 -0.023 0.000 0.933 156 Q CA 0.602 56.384 55.803 -0.034 0.000 0.939 156 Q CB 0.828 29.543 28.738 -0.038 0.000 1.044 156 Q HN 0.669 nan 8.270 nan 0.000 0.513 157 I N 0.989 121.545 120.570 -0.023 0.000 2.582 157 I HA 0.271 4.441 4.170 0.001 0.000 0.292 157 I C -0.334 175.775 176.117 -0.014 0.000 1.066 157 I CA -1.000 60.291 61.300 -0.014 0.000 1.053 157 I CB 2.199 40.193 38.000 -0.009 0.000 1.241 157 I HN -0.065 nan 8.210 nan 0.000 0.421 158 R N 6.192 126.686 120.500 -0.010 0.000 2.583 158 R HA 0.019 4.359 4.340 0.001 0.000 0.274 158 R C -1.429 174.866 176.300 -0.008 0.000 0.998 158 R CA -0.806 55.288 56.100 -0.009 0.000 1.081 158 R CB 0.277 30.573 30.300 -0.006 0.000 0.940 158 R HN 0.404 nan 8.270 nan 0.000 0.413 159 P HA -0.160 nan 4.420 nan 0.000 0.222 159 P C 0.093 177.391 177.300 -0.004 0.000 1.147 159 P CA 1.284 64.379 63.100 -0.007 0.000 0.790 159 P CB 0.153 31.849 31.700 -0.007 0.000 0.780 160 D N -0.613 119.785 120.400 -0.003 0.000 2.325 160 D HA 0.044 4.685 4.640 0.001 0.000 0.225 160 D C 0.276 176.577 176.300 0.001 0.000 1.096 160 D CA -0.314 53.685 54.000 -0.001 0.000 0.844 160 D CB -0.230 40.570 40.800 -0.001 0.000 0.925 160 D HN 0.001 nan 8.370 nan 0.000 0.513 161 V N 1.306 121.221 119.914 0.001 0.000 2.465 161 V HA 0.090 4.210 4.120 0.001 0.000 0.279 161 V C 0.098 176.196 176.094 0.006 0.000 1.045 161 V CA -0.731 61.571 62.300 0.004 0.000 0.938 161 V CB 1.625 33.450 31.823 0.003 0.000 0.986 161 V HN 0.049 nan 8.190 nan 0.000 0.467 162 D N 3.660 124.066 120.400 0.009 0.000 2.365 162 D HA 0.117 4.758 4.640 0.001 0.000 0.237 162 D C 1.061 177.372 176.300 0.018 0.000 1.190 162 D CA -0.237 53.770 54.000 0.011 0.000 0.867 162 D CB 1.738 42.546 40.800 0.013 0.000 1.050 162 D HN 0.367 nan 8.370 nan 0.000 0.491 163 V N 2.506 122.429 119.914 0.016 0.000 2.594 163 V HA -0.193 3.927 4.120 0.001 0.000 0.253 163 V C 1.870 177.988 176.094 0.040 0.000 1.069 163 V CA 1.048 63.363 62.300 0.025 0.000 1.082 163 V CB -0.484 31.343 31.823 0.007 0.000 0.680 163 V HN 0.404 nan 8.190 nan 0.000 0.469 164 Q N 0.540 120.358 119.800 0.029 0.000 2.170 164 Q HA -0.066 4.274 4.340 0.001 0.000 0.203 164 Q C 2.448 178.485 176.000 0.062 0.000 0.976 164 Q CA 1.883 57.709 55.803 0.038 0.000 0.858 164 Q CB -0.558 28.194 28.738 0.023 0.000 0.907 164 Q HN 0.689 nan 8.270 nan 0.000 0.433 165 V N 1.083 121.028 119.914 0.051 0.000 2.358 165 V HA -0.235 3.886 4.120 0.001 0.000 0.246 165 V C 2.424 178.561 176.094 0.072 0.000 1.047 165 V CA 1.234 63.566 62.300 0.054 0.000 1.035 165 V CB -0.644 31.200 31.823 0.035 0.000 0.658 165 V HN 0.270 nan 8.190 nan 0.000 0.452 166 L N -0.301 120.966 121.223 0.075 0.000 2.042 166 L HA -0.178 4.162 4.340 0.001 0.000 0.210 166 L C 2.529 179.497 176.870 0.164 0.000 1.076 166 L CA 1.196 56.087 54.840 0.085 0.000 0.749 166 L CB -0.882 41.226 42.059 0.082 0.000 0.893 166 L HN 0.206 nan 8.230 nan 0.000 0.432 167 V N -0.012 120.052 119.914 0.249 0.000 2.324 167 V HA -0.348 3.772 4.120 0.001 0.000 0.250 167 V C 2.076 178.400 176.094 0.384 0.000 1.060 167 V CA 2.130 64.696 62.300 0.444 0.000 1.042 167 V CB -0.560 31.412 31.823 0.248 0.000 0.650 167 V HN 0.502 nan 8.190 nan 0.000 0.450 168 D N -0.755 119.778 120.400 0.222 0.000 2.269 168 D HA -0.123 4.518 4.640 0.001 0.000 0.208 168 D C 2.124 178.506 176.300 0.137 0.000 0.963 168 D CA 0.843 54.956 54.000 0.189 0.000 0.864 168 D CB -0.028 40.847 40.800 0.126 0.000 0.936 168 D HN 0.566 nan 8.370 nan 0.000 0.505 169 Q N -0.352 119.498 119.800 0.083 0.000 2.403 169 Q HA 0.037 4.378 4.340 0.001 0.000 0.203 169 Q C 1.104 177.062 176.000 -0.069 0.000 0.932 169 Q CA 0.110 55.923 55.803 0.017 0.000 0.945 169 Q CB 0.770 29.509 28.738 0.001 0.000 1.045 169 Q HN 0.151 nan 8.270 nan 0.000 0.511 170 L N -1.555 119.594 121.223 -0.124 0.000 3.076 170 L HA 0.095 4.435 4.340 0.001 0.000 0.173 170 L C 1.954 178.600 176.870 -0.374 0.000 1.343 170 L CA 0.790 55.364 54.840 -0.445 0.000 0.894 170 L CB -1.622 39.842 42.059 -0.992 0.000 1.372 170 L HN 0.322 nan 8.230 nan 0.000 0.565 171 W N 0.929 122.224 121.300 -0.008 0.000 2.358 171 W HA -0.093 4.567 4.660 0.000 0.000 0.303 171 W C 2.175 178.841 176.519 0.245 0.000 1.208 171 W CA 1.298 58.620 57.345 -0.038 0.000 1.274 171 W CB -1.203 28.166 29.460 -0.150 0.000 1.138 171 W HN 0.390 nan 8.180 nan 0.000 0.515 172 G N 0.649 109.737 108.800 0.479 0.000 2.442 172 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 172 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 172 G C 1.780 176.919 174.900 0.399 0.000 1.141 172 G CA 1.772 47.152 45.100 0.466 0.000 0.763 172 G HN 0.258 nan 8.290 nan 0.000 0.554 173 A N 0.038 123.025 122.820 0.278 0.000 1.933 173 A HA 0.086 4.406 4.320 0.001 0.000 0.218 173 A C 2.608 180.479 177.584 0.477 0.000 1.175 173 A CA 1.860 54.087 52.037 0.316 0.000 0.628 173 A CB -0.519 18.599 19.000 0.196 0.000 0.814 173 A HN 0.269 nan 8.150 nan 0.000 0.444 174 V N -1.606 118.553 119.914 0.408 0.000 2.307 174 V HA -0.252 3.868 4.120 0.001 0.000 0.245 174 V C 2.341 178.652 176.094 0.363 0.000 1.045 174 V CA 1.851 64.431 62.300 0.467 0.000 1.024 174 V CB -1.152 30.912 31.823 0.401 0.000 0.651 174 V HN 0.612 nan 8.190 nan 0.000 0.449 175 Y N 0.034 120.583 120.300 0.415 0.000 2.165 175 Y HA -0.267 4.284 4.550 0.001 0.000 0.286 175 Y C 2.703 178.744 175.900 0.235 0.000 1.155 175 Y CA 2.042 60.337 58.100 0.327 0.000 1.164 175 Y CB -0.768 37.897 38.460 0.342 0.000 0.978 175 Y HN 0.366 nan 8.280 nan 0.000 0.513 176 H N 0.294 119.562 119.070 0.331 0.000 2.321 176 H HA -0.163 4.394 4.556 0.000 0.000 0.300 176 H C 2.429 177.828 175.328 0.118 0.000 1.087 176 H CA 1.754 57.919 56.048 0.195 0.000 1.319 176 H CB -0.004 29.860 29.762 0.170 0.000 1.379 176 H HN 0.253 nan 8.280 nan 0.000 0.501 177 R N 0.177 120.709 120.500 0.054 0.000 2.148 177 R HA -0.041 4.299 4.340 0.001 0.000 0.227 177 R C 2.621 178.852 176.300 -0.115 0.000 1.103 177 R CA 0.695 56.713 56.100 -0.136 0.000 0.983 177 R CB 0.067 30.218 30.300 -0.248 0.000 0.874 177 R HN 0.325 nan 8.270 nan 0.000 0.451 178 L N -0.079 121.142 121.223 -0.003 0.000 2.095 178 L HA -0.139 4.202 4.340 0.001 0.000 0.204 178 L C 1.962 178.826 176.870 -0.009 0.000 1.080 178 L CA 0.462 55.303 54.840 0.001 0.000 0.759 178 L CB -0.263 41.832 42.059 0.059 0.000 0.914 178 L HN 0.212 nan 8.230 nan 0.000 0.439 179 L N -0.240 120.992 121.223 0.015 0.000 2.093 179 L HA -0.013 4.327 4.340 0.001 0.000 0.208 179 L C 1.115 177.940 176.870 -0.075 0.000 1.085 179 L CA 1.499 56.334 54.840 -0.008 0.000 0.755 179 L CB -0.433 41.642 42.059 0.027 0.000 0.904 179 L HN 0.208 nan 8.230 nan 0.000 0.435 180 I N 1.156 121.631 120.570 -0.159 0.000 2.583 180 I HA 0.250 4.420 4.170 0.001 0.000 0.276 180 I C -2.239 173.766 176.117 -0.187 0.000 1.089 180 I CA -1.729 59.470 61.300 -0.169 0.000 1.103 180 I CB 2.213 40.099 38.000 -0.190 0.000 1.209 180 I HN -0.113 nan 8.210 nan 0.000 0.484 181 P HA 0.101 nan 4.420 nan 0.000 0.237 181 P C -0.132 177.105 177.300 -0.106 0.000 1.701 181 P CA 0.171 63.199 63.100 -0.121 0.000 0.955 181 P CB 0.229 31.874 31.700 -0.092 0.000 1.937 182 D N 0.088 120.421 120.400 -0.112 0.000 2.234 182 D HA -0.016 4.625 4.640 0.001 0.000 0.205 182 D C 0.581 176.829 176.300 -0.087 0.000 0.962 182 D CA 1.235 55.187 54.000 -0.080 0.000 0.855 182 D CB 0.623 41.387 40.800 -0.059 0.000 0.951 182 D HN 0.367 nan 8.370 nan 0.000 0.500 183 E N 0.319 120.443 120.200 -0.127 0.000 2.343 183 E HA 0.338 4.688 4.350 0.001 0.000 0.270 183 E C -2.401 174.078 176.600 -0.202 0.000 0.895 183 E CA -1.942 54.367 56.400 -0.151 0.000 0.767 183 E CB 2.422 32.017 29.700 -0.175 0.000 1.248 183 E HN -0.043 nan 8.360 nan 0.000 0.440 184 P HA 0.168 nan 4.420 nan 0.000 0.274 184 P C -0.299 176.850 177.300 -0.251 0.000 1.231 184 P CA -0.413 62.590 63.100 -0.162 0.000 0.790 184 P CB 0.836 32.482 31.700 -0.089 0.000 0.951 185 V N 3.295 123.112 119.914 -0.161 0.000 2.259 185 V HA 0.190 4.311 4.120 0.001 0.000 0.267 185 V C 0.207 176.346 176.094 0.074 0.000 1.051 185 V CA -0.080 62.179 62.300 -0.068 0.000 0.830 185 V CB -0.031 31.785 31.823 -0.012 0.000 1.080 185 V HN 0.690 nan 8.190 nan 0.000 0.467 186 D N 1.188 121.678 120.400 0.150 0.000 2.727 186 D HA 0.284 4.925 4.640 0.001 0.000 0.264 186 D C 0.770 177.163 176.300 0.156 0.000 1.101 186 D CA -0.715 53.357 54.000 0.121 0.000 1.122 186 D CB 0.818 41.660 40.800 0.071 0.000 1.390 186 D HN 0.131 nan 8.370 nan 0.000 0.606 187 D N -0.995 119.460 120.400 0.092 0.000 2.178 187 D HA -0.085 4.556 4.640 0.001 0.000 0.201 187 D C 1.941 178.276 176.300 0.058 0.000 0.980 187 D CA 1.714 55.752 54.000 0.063 0.000 0.842 187 D CB -0.212 40.612 40.800 0.040 0.000 0.948 187 D HN 0.429 nan 8.370 nan 0.000 0.472 188 A N -0.334 122.534 122.820 0.080 0.000 1.902 188 A HA -0.112 4.209 4.320 0.001 0.000 0.217 188 A C 2.082 179.734 177.584 0.113 0.000 1.181 188 A CA 1.162 53.244 52.037 0.075 0.000 0.623 188 A CB -1.067 17.977 19.000 0.074 0.000 0.818 188 A HN 0.413 nan 8.150 nan 0.000 0.443 189 F N 0.945 120.893 119.950 -0.004 0.000 2.075 189 F HA -0.144 4.383 4.527 0.001 0.000 0.297 189 F C 2.233 178.025 175.800 -0.014 0.000 1.113 189 F CA 1.856 59.854 58.000 -0.004 0.000 1.218 189 F CB -0.746 38.255 39.000 0.002 0.000 0.984 189 F HN 0.021 nan 8.300 nan 0.000 0.472 190 V N 0.328 120.126 119.914 -0.194 0.000 2.252 190 V HA -0.376 3.744 4.120 0.001 0.000 0.249 190 V C 2.397 178.347 176.094 -0.239 0.000 1.056 190 V CA 2.615 64.732 62.300 -0.306 0.000 1.022 190 V CB -1.335 30.425 31.823 -0.105 0.000 0.641 190 V HN 0.469 nan 8.190 nan 0.000 0.445 191 T N 0.262 114.745 114.554 -0.119 0.000 2.720 191 T HA -0.175 4.176 4.350 0.001 0.000 0.268 191 T C 2.002 176.641 174.700 -0.101 0.000 1.037 191 T CA 1.604 63.651 62.100 -0.089 0.000 1.144 191 T CB -0.454 68.391 68.868 -0.039 0.000 0.864 191 T HN 0.587 nan 8.240 nan 0.000 0.444 192 A N 1.139 123.902 122.820 -0.096 0.000 1.930 192 A HA 0.058 4.378 4.320 0.001 0.000 0.217 192 A C 2.295 179.800 177.584 -0.130 0.000 1.175 192 A CA 0.994 52.986 52.037 -0.075 0.000 0.627 192 A CB -0.776 18.218 19.000 -0.010 0.000 0.815 192 A HN 0.475 nan 8.150 nan 0.000 0.443 193 L N -0.565 120.506 121.223 -0.254 0.000 2.042 193 L HA -0.189 4.152 4.340 0.001 0.000 0.210 193 L C 2.512 179.258 176.870 -0.207 0.000 1.076 193 L CA 1.338 56.006 54.840 -0.287 0.000 0.749 193 L CB -0.609 41.160 42.059 -0.483 0.000 0.893 193 L HN 0.268 nan 8.230 nan 0.000 0.432 194 V N -0.451 119.345 119.914 -0.195 0.000 2.323 194 V HA -0.228 3.892 4.120 0.001 0.000 0.244 194 V C 2.746 178.786 176.094 -0.091 0.000 1.041 194 V CA 2.146 64.360 62.300 -0.143 0.000 1.025 194 V CB -0.914 30.832 31.823 -0.127 0.000 0.656 194 V HN 0.664 nan 8.190 nan 0.000 0.451 195 T N -1.241 113.267 114.554 -0.076 0.000 2.777 195 T HA -0.204 4.146 4.350 0.001 0.000 0.266 195 T C 1.774 176.449 174.700 -0.042 0.000 1.040 195 T CA 1.673 63.744 62.100 -0.049 0.000 1.141 195 T CB -0.529 68.317 68.868 -0.037 0.000 0.868 195 T HN 0.378 nan 8.240 nan 0.000 0.444 196 N N 1.464 120.135 118.700 -0.048 0.000 2.069 196 N HA -0.019 4.722 4.740 0.001 0.000 0.191 196 N C 1.728 177.217 175.510 -0.034 0.000 1.031 196 N CA 0.957 53.986 53.050 -0.035 0.000 0.852 196 N CB -0.729 37.737 38.487 -0.034 0.000 1.018 196 N HN 0.237 nan 8.380 nan 0.000 0.423 197 L N 0.498 121.691 121.223 -0.049 0.000 2.005 197 L HA -0.019 4.322 4.340 0.001 0.000 0.207 197 L C 1.973 178.824 176.870 -0.031 0.000 1.072 197 L CA 1.163 55.977 54.840 -0.042 0.000 0.744 197 L CB -0.940 41.082 42.059 -0.061 0.000 0.895 197 L HN 0.069 nan 8.230 nan 0.000 0.433 198 L N -0.657 120.545 121.223 -0.035 0.000 2.027 198 L HA -0.175 4.166 4.340 0.001 0.000 0.206 198 L C 2.013 178.871 176.870 -0.019 0.000 1.074 198 L CA 1.658 56.483 54.840 -0.025 0.000 0.745 198 L CB -0.946 41.097 42.059 -0.026 0.000 0.898 198 L HN 0.304 nan 8.230 nan 0.000 0.433 199 D N -0.952 119.436 120.400 -0.020 0.000 2.346 199 D HA 0.231 4.872 4.640 0.001 0.000 0.206 199 D C 1.115 177.408 176.300 -0.012 0.000 1.001 199 D CA 0.958 54.949 54.000 -0.015 0.000 0.871 199 D CB 0.351 41.142 40.800 -0.015 0.000 0.943 199 D HN 0.270 nan 8.370 nan 0.000 0.518 200 G N 0.655 109.446 108.800 -0.014 0.000 2.733 200 G HA2 -0.193 3.767 3.960 0.001 0.000 0.686 200 G HA3 -0.193 3.767 3.960 0.001 0.000 0.686 200 G C 0.477 175.372 174.900 -0.008 0.000 1.373 200 G CA -0.238 44.856 45.100 -0.010 0.000 0.838 200 G HN 0.420 nan 8.290 nan 0.000 0.588 201 V N -2.900 117.011 119.914 -0.005 0.000 3.483 201 V HA 0.497 4.617 4.120 0.001 0.000 0.301 201 V C 1.080 177.174 176.094 0.000 0.000 1.389 201 V CA 0.583 62.882 62.300 -0.002 0.000 1.101 201 V CB -0.359 31.464 31.823 0.001 0.000 0.971 201 V HN 1.101 nan 8.190 nan 0.000 0.434 202 C N 1.718 121.018 119.300 -0.001 0.000 2.358 202 C HA 0.675 5.135 4.460 0.001 0.000 0.342 202 C C -1.739 173.251 174.990 -0.001 0.000 1.234 202 C CA -0.947 58.071 59.018 0.000 0.000 1.969 202 C CB 0.783 28.523 27.740 0.000 0.000 2.346 202 C HN 0.454 nan 8.230 nan 0.000 0.525 203 P HA 0.203 nan 4.420 nan 0.000 0.265 203 P C 0.024 177.324 177.300 -0.001 0.000 1.187 203 P CA 0.641 63.740 63.100 -0.000 0.000 0.766 203 P CB 0.367 32.067 31.700 0.001 0.000 0.820 204 R N 0.000 120.499 120.500 -0.001 0.000 2.786 204 R HA 0.000 4.340 4.340 0.001 0.000 0.208 204 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 204 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535