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 1pgr_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASSLPQSFLL KCLEQVRKIQ GDGAALQEKL cATYKLcHPE ELVLLGHSLG DATA SEQUENCE IPWAPLSScP SQALQLAGcL SQLHSGLFLY QGLLQALEGI SPELGPTLDT DATA SEQUENCE LQLDVADFAT TIWQQMEELG MAXXXXXXXX AMPAFASAFQ RRAGGVLVAS DATA SEQUENCE HLQSFLEVSY RVLRHLAQP 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.578 177.584 -0.010 0.000 1.274 7 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 7 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 8 S N 0.858 116.554 115.700 -0.007 0.000 2.569 8 S HA 0.692 5.162 4.470 0.000 0.000 0.280 8 S C 1.027 175.627 174.600 -0.000 0.000 1.111 8 S CA 0.328 58.528 58.200 -0.001 0.000 0.887 8 S CB 1.583 64.785 63.200 0.002 0.000 1.095 8 S HN 1.671 nan 8.310 nan 0.000 0.476 9 S N 2.665 118.365 115.700 0.001 0.000 2.603 9 S HA 0.307 4.777 4.470 0.000 0.000 0.220 9 S C 0.274 174.867 174.600 -0.010 0.000 0.967 9 S CA -0.074 58.120 58.200 -0.011 0.000 0.920 9 S CB -0.682 62.508 63.200 -0.017 0.000 0.773 9 S HN 0.565 nan 8.310 nan 0.000 0.529 10 L N 1.745 122.982 121.223 0.023 0.000 2.341 10 L HA 0.529 4.869 4.340 0.000 0.000 0.278 10 L C -2.821 174.097 176.870 0.079 0.000 1.005 10 L CA -2.642 52.237 54.840 0.064 0.000 0.818 10 L CB 1.639 43.798 42.059 0.167 0.000 1.259 10 L HN -0.141 nan 8.230 nan 0.000 0.418 11 P HA 0.019 nan 4.420 nan 0.000 0.268 11 P C 0.021 177.389 177.300 0.114 0.000 1.204 11 P CA -0.236 62.914 63.100 0.083 0.000 0.768 11 P CB 0.792 32.544 31.700 0.088 0.000 0.842 12 Q N 2.894 122.730 119.800 0.060 0.000 2.226 12 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 12 Q C 1.696 177.717 176.000 0.035 0.000 0.975 12 Q CA 2.215 58.040 55.803 0.036 0.000 0.866 12 Q CB -0.586 28.158 28.738 0.011 0.000 0.915 12 Q HN 0.524 nan 8.270 nan 0.000 0.440 13 S N -0.913 114.821 115.700 0.057 0.000 2.406 13 S HA -0.113 4.357 4.470 0.000 0.000 0.228 13 S C 1.759 176.403 174.600 0.072 0.000 1.020 13 S CA 0.659 58.887 58.200 0.048 0.000 0.965 13 S CB -0.732 62.499 63.200 0.052 0.000 0.798 13 S HN 0.492 nan 8.310 nan 0.000 0.488 14 F N 2.987 122.936 119.950 -0.002 0.000 2.075 14 F HA 0.081 4.608 4.527 0.000 0.000 0.297 14 F C 1.906 177.714 175.800 0.013 0.000 1.113 14 F CA 1.125 59.132 58.000 0.012 0.000 1.218 14 F CB -0.664 38.344 39.000 0.014 0.000 0.984 14 F HN 0.133 nan 8.300 nan 0.000 0.472 15 L N -0.487 120.632 121.223 -0.174 0.000 2.127 15 L HA -0.245 4.095 4.340 0.000 0.000 0.211 15 L C 2.371 179.087 176.870 -0.257 0.000 1.089 15 L CA 0.675 55.347 54.840 -0.279 0.000 0.757 15 L CB -0.753 41.251 42.059 -0.092 0.000 0.899 15 L HN 0.244 nan 8.230 nan 0.000 0.434 16 L N -0.316 120.809 121.223 -0.164 0.000 2.072 16 L HA -0.141 4.199 4.340 0.000 0.000 0.205 16 L C 2.479 179.253 176.870 -0.161 0.000 1.079 16 L CA 1.651 56.409 54.840 -0.137 0.000 0.752 16 L CB -0.661 41.353 42.059 -0.075 0.000 0.906 16 L HN 0.106 nan 8.230 nan 0.000 0.436 17 K N -1.464 118.839 120.400 -0.161 0.000 2.097 17 K HA -0.170 4.150 4.320 0.000 0.000 0.206 17 K C 2.225 178.671 176.600 -0.258 0.000 1.049 17 K CA 1.553 57.748 56.287 -0.154 0.000 0.933 17 K CB -0.472 31.981 32.500 -0.077 0.000 0.717 17 K HN 0.334 nan 8.250 nan 0.000 0.442 18 C N 1.008 120.086 119.300 -0.371 0.000 2.413 18 C HA -0.104 4.356 4.460 0.000 0.000 0.276 18 C C 2.520 177.312 174.990 -0.329 0.000 1.236 18 C CA 0.652 59.453 59.018 -0.363 0.000 1.735 18 C CB -0.830 26.689 27.740 -0.369 0.000 2.031 18 C HN 0.421 nan 8.230 nan 0.000 0.474 19 L N 0.361 121.419 121.223 -0.277 0.000 2.131 19 L HA -0.168 4.172 4.340 0.000 0.000 0.210 19 L C 2.621 179.403 176.870 -0.146 0.000 1.092 19 L CA 1.577 56.262 54.840 -0.258 0.000 0.759 19 L CB -0.651 41.224 42.059 -0.306 0.000 0.903 19 L HN 0.466 nan 8.230 nan 0.000 0.435 20 E N -0.344 119.756 120.200 -0.167 0.000 2.152 20 E HA -0.204 4.146 4.350 0.000 0.000 0.192 20 E C 2.144 178.638 176.600 -0.178 0.000 0.983 20 E CA 0.680 57.007 56.400 -0.121 0.000 0.818 20 E CB 0.173 29.809 29.700 -0.107 0.000 0.758 20 E HN 0.542 nan 8.360 nan 0.000 0.467 21 Q N -0.281 119.309 119.800 -0.349 0.000 2.187 21 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 21 Q C 2.257 177.999 176.000 -0.431 0.000 0.957 21 Q CA 0.929 56.419 55.803 -0.522 0.000 0.857 21 Q CB 0.330 28.438 28.738 -1.051 0.000 0.929 21 Q HN 0.196 nan 8.270 nan 0.000 0.453 22 V N 0.995 120.725 119.914 -0.307 0.000 2.295 22 V HA -0.272 3.848 4.120 0.000 0.000 0.246 22 V C 2.223 178.346 176.094 0.049 0.000 1.049 22 V CA 1.760 64.063 62.300 0.004 0.000 1.024 22 V CB -0.451 31.486 31.823 0.190 0.000 0.648 22 V HN 0.294 nan 8.190 nan 0.000 0.447 23 R N -0.140 120.399 120.500 0.065 0.000 2.091 23 R HA -0.228 4.112 4.340 0.000 0.000 0.238 23 R C 2.442 178.735 176.300 -0.011 0.000 1.136 23 R CA 1.940 58.061 56.100 0.035 0.000 0.959 23 R CB -0.341 29.988 30.300 0.049 0.000 0.856 23 R HN 0.469 nan 8.270 nan 0.000 0.437 24 K N 0.908 121.285 120.400 -0.038 0.000 2.026 24 K HA -0.118 4.202 4.320 0.000 0.000 0.208 24 K C 2.000 178.588 176.600 -0.020 0.000 1.048 24 K CA 1.349 57.613 56.287 -0.039 0.000 0.929 24 K CB -0.049 32.413 32.500 -0.063 0.000 0.713 24 K HN 0.079 nan 8.250 nan 0.000 0.439 25 I N 1.108 121.672 120.570 -0.011 0.000 2.315 25 I HA -0.269 3.901 4.170 0.000 0.000 0.248 25 I C 2.359 178.490 176.117 0.024 0.000 1.117 25 I CA 1.202 62.520 61.300 0.030 0.000 1.404 25 I CB -0.193 37.865 38.000 0.097 0.000 1.071 25 I HN 0.291 nan 8.210 nan 0.000 0.419 26 Q N 0.356 120.167 119.800 0.019 0.000 2.226 26 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 26 Q C 2.262 178.253 176.000 -0.014 0.000 0.975 26 Q CA 1.459 57.264 55.803 0.002 0.000 0.866 26 Q CB -0.265 28.465 28.738 -0.013 0.000 0.915 26 Q HN 0.659 nan 8.270 nan 0.000 0.440 27 G N 0.237 109.028 108.800 -0.016 0.000 2.492 27 G HA2 -0.163 3.797 3.960 0.000 0.000 0.214 27 G HA3 -0.163 3.797 3.960 0.000 0.000 0.214 27 G C 0.873 175.763 174.900 -0.017 0.000 1.147 27 G CA 0.330 45.418 45.100 -0.020 0.000 0.809 27 G HN 0.182 nan 8.290 nan 0.000 0.533 28 D N 1.238 121.631 120.400 -0.011 0.000 2.084 28 D HA -0.083 4.557 4.640 0.000 0.000 0.194 28 D C 2.677 178.968 176.300 -0.015 0.000 0.990 28 D CA 1.455 55.450 54.000 -0.010 0.000 0.826 28 D CB -0.757 40.044 40.800 0.001 0.000 0.971 28 D HN 0.270 nan 8.370 nan 0.000 0.453 29 G N 0.760 109.552 108.800 -0.013 0.000 2.442 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 29 G C 1.699 176.582 174.900 -0.027 0.000 1.141 29 G CA 1.310 46.396 45.100 -0.023 0.000 0.763 29 G HN 0.398 nan 8.290 nan 0.000 0.554 30 A N 1.168 123.973 122.820 -0.024 0.000 1.898 30 A HA 0.304 4.624 4.320 0.000 0.000 0.216 30 A C 2.831 180.397 177.584 -0.030 0.000 1.181 30 A CA 2.150 54.171 52.037 -0.027 0.000 0.620 30 A CB -0.795 18.189 19.000 -0.026 0.000 0.819 30 A HN 0.766 nan 8.150 nan 0.000 0.442 31 A N -0.327 122.476 122.820 -0.029 0.000 1.908 31 A HA -0.059 4.261 4.320 0.000 0.000 0.218 31 A C 2.143 179.704 177.584 -0.038 0.000 1.181 31 A CA 1.824 53.842 52.037 -0.031 0.000 0.627 31 A CB -0.667 18.316 19.000 -0.027 0.000 0.818 31 A HN 0.754 nan 8.150 nan 0.000 0.445 32 L N -0.031 121.171 121.223 -0.036 0.000 1.994 32 L HA -0.202 4.138 4.340 0.000 0.000 0.208 32 L C 2.336 179.178 176.870 -0.047 0.000 1.071 32 L CA 2.511 57.326 54.840 -0.041 0.000 0.745 32 L CB -0.980 41.055 42.059 -0.040 0.000 0.892 32 L HN 0.519 nan 8.230 nan 0.000 0.431 33 Q N -0.917 118.856 119.800 -0.045 0.000 2.364 33 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 33 Q C 1.966 177.934 176.000 -0.052 0.000 0.977 33 Q CA 1.085 56.859 55.803 -0.048 0.000 0.885 33 Q CB -0.103 28.611 28.738 -0.041 0.000 0.941 33 Q HN 0.541 nan 8.270 nan 0.000 0.464 34 E N 1.163 121.332 120.200 -0.051 0.000 2.086 34 E HA -0.131 4.219 4.350 0.000 0.000 0.190 34 E C 1.642 178.197 176.600 -0.075 0.000 0.975 34 E CA 0.872 57.238 56.400 -0.056 0.000 0.813 34 E CB 0.252 29.923 29.700 -0.047 0.000 0.768 34 E HN 0.061 nan 8.360 nan 0.000 0.457 35 K N 0.659 121.012 120.400 -0.079 0.000 2.009 35 K HA -0.072 4.248 4.320 0.000 0.000 0.210 35 K C 2.366 178.871 176.600 -0.159 0.000 1.049 35 K CA 1.299 57.519 56.287 -0.113 0.000 0.929 35 K CB -0.458 31.986 32.500 -0.093 0.000 0.714 35 K HN 0.091 nan 8.250 nan 0.000 0.440 36 L N -0.013 121.150 121.223 -0.100 0.000 2.187 36 L HA -0.229 4.111 4.340 0.000 0.000 0.213 36 L C 2.601 179.439 176.870 -0.053 0.000 1.100 36 L CA 1.149 55.964 54.840 -0.042 0.000 0.765 36 L CB -0.349 41.722 42.059 0.020 0.000 0.904 36 L HN 0.488 nan 8.230 nan 0.000 0.437 37 c N -0.978 117.574 118.600 -0.080 0.000 2.590 37 c HA 0.243 4.813 4.570 0.000 0.000 0.272 37 c C 2.805 176.843 174.090 -0.087 0.000 1.338 37 c CA 0.354 56.635 56.329 -0.080 0.000 1.746 37 c CB -0.434 42.018 42.510 -0.095 0.000 2.020 37 c HN 0.499 nan 8.230 nan 0.000 0.531 38 A N 0.257 123.009 122.820 -0.114 0.000 1.943 38 A HA 0.078 4.398 4.320 0.000 0.000 0.213 38 A C 2.263 179.752 177.584 -0.159 0.000 1.181 38 A CA 1.977 53.948 52.037 -0.111 0.000 0.653 38 A CB -0.859 18.080 19.000 -0.102 0.000 0.833 38 A HN 0.557 nan 8.150 nan 0.000 0.451 39 T N -1.223 113.158 114.554 -0.288 0.000 2.814 39 T HA -0.010 4.340 4.350 0.000 0.000 0.254 39 T C 0.929 175.361 174.700 -0.447 0.000 1.037 39 T CA 1.279 63.086 62.100 -0.489 0.000 1.143 39 T CB -0.339 68.013 68.868 -0.860 0.000 0.866 39 T HN 0.462 nan 8.240 nan 0.000 0.431 40 Y N 0.834 121.121 120.300 -0.021 0.000 2.607 40 Y HA 0.447 4.997 4.550 0.000 0.000 0.266 40 Y C 0.741 176.636 175.900 -0.008 0.000 1.178 40 Y CA -1.326 56.769 58.100 -0.009 0.000 1.226 40 Y CB -0.175 38.278 38.460 -0.012 0.000 1.144 40 Y HN -0.072 nan 8.280 nan 0.000 0.528 41 K N 0.717 121.154 120.400 0.062 0.000 3.010 41 K HA -0.215 4.105 4.320 0.000 0.000 0.255 41 K C -0.554 176.060 176.600 0.024 0.000 0.929 41 K CA 0.551 56.855 56.287 0.029 0.000 0.687 41 K CB -1.489 31.035 32.500 0.041 0.000 1.304 41 K HN 0.485 nan 8.250 nan 0.000 0.479 42 L N 0.597 121.837 121.223 0.029 0.000 2.407 42 L HA 0.094 4.434 4.340 0.000 0.000 0.261 42 L C 1.098 177.901 176.870 -0.112 0.000 1.108 42 L CA -0.561 54.278 54.840 -0.003 0.000 0.995 42 L CB 0.529 42.612 42.059 0.040 0.000 1.349 42 L HN 0.172 nan 8.230 nan 0.000 0.423 43 c N -0.174 118.256 118.600 -0.283 0.000 2.926 43 c HA 0.208 4.778 4.570 0.000 0.000 0.272 43 c C 0.678 174.391 174.090 -0.629 0.000 1.249 43 c CA -0.316 55.719 56.329 -0.491 0.000 1.691 43 c CB -0.924 41.219 42.510 -0.612 0.000 1.983 43 c HN 0.577 nan 8.230 nan 0.000 0.615 44 H N 0.753 119.841 119.070 0.030 0.000 2.953 44 H HA 0.182 4.739 4.556 0.000 0.000 0.290 44 H C -2.045 173.304 175.328 0.035 0.000 1.113 44 H CA -1.667 54.399 56.048 0.030 0.000 1.454 44 H CB 0.481 30.264 29.762 0.034 0.000 1.525 44 H HN 0.077 nan 8.280 nan 0.000 0.505 45 P HA -0.215 nan 4.420 nan 0.000 0.218 45 P C 0.790 178.151 177.300 0.102 0.000 1.146 45 P CA 1.132 64.272 63.100 0.067 0.000 0.820 45 P CB 0.677 32.407 31.700 0.051 0.000 0.778 46 E N 0.970 121.245 120.200 0.125 0.000 2.086 46 E HA -0.220 4.130 4.350 0.000 0.000 0.200 46 E C 2.052 178.718 176.600 0.109 0.000 1.012 46 E CA 1.587 58.054 56.400 0.112 0.000 0.812 46 E CB -0.878 28.880 29.700 0.097 0.000 0.743 46 E HN 0.473 nan 8.360 nan 0.000 0.453 47 E N 0.176 120.451 120.200 0.124 0.000 2.171 47 E HA -0.180 4.170 4.350 0.000 0.000 0.197 47 E C 1.473 178.144 176.600 0.117 0.000 0.997 47 E CA 0.870 57.341 56.400 0.119 0.000 0.810 47 E CB -0.168 29.619 29.700 0.144 0.000 0.738 47 E HN 0.308 nan 8.360 nan 0.000 0.467 48 L N 0.659 121.948 121.223 0.110 0.000 2.629 48 L HA 0.049 4.389 4.340 0.000 0.000 0.230 48 L C 2.046 178.984 176.870 0.114 0.000 1.151 48 L CA -0.356 54.547 54.840 0.106 0.000 0.924 48 L CB 0.017 42.109 42.059 0.056 0.000 1.137 48 L HN 0.024 nan 8.230 nan 0.000 0.457 49 V N 1.017 121.005 119.914 0.122 0.000 2.233 49 V HA -0.358 3.763 4.120 0.000 0.000 0.252 49 V C 2.289 178.486 176.094 0.172 0.000 1.063 49 V CA 2.347 64.732 62.300 0.142 0.000 1.032 49 V CB -0.081 31.816 31.823 0.124 0.000 0.645 49 V HN 0.463 nan 8.190 nan 0.000 0.446 50 L N -0.768 120.552 121.223 0.162 0.000 2.131 50 L HA -0.164 4.176 4.340 0.000 0.000 0.210 50 L C 2.445 179.435 176.870 0.200 0.000 1.092 50 L CA 1.547 56.503 54.840 0.193 0.000 0.759 50 L CB -0.507 41.622 42.059 0.116 0.000 0.903 50 L HN 0.365 nan 8.230 nan 0.000 0.435 51 L N -0.339 120.979 121.223 0.158 0.000 2.261 51 L HA -0.167 4.173 4.340 0.000 0.000 0.216 51 L C 2.608 179.557 176.870 0.132 0.000 1.114 51 L CA 0.973 55.899 54.840 0.143 0.000 0.777 51 L CB -1.181 40.956 42.059 0.130 0.000 0.910 51 L HN 0.347 nan 8.230 nan 0.000 0.440 52 G N -0.718 108.164 108.800 0.136 0.000 2.446 52 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 52 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 52 G C 1.388 176.305 174.900 0.029 0.000 1.168 52 G CA 0.687 45.845 45.100 0.097 0.000 0.771 52 G HN 0.425 nan 8.290 nan 0.000 0.551 53 H N 0.600 119.712 119.070 0.070 0.000 2.333 53 H HA -0.006 4.550 4.556 0.000 0.000 0.302 53 H C 3.116 178.459 175.328 0.025 0.000 1.075 53 H CA 1.330 57.401 56.048 0.038 0.000 1.348 53 H CB -0.277 29.499 29.762 0.023 0.000 1.393 53 H HN 0.327 nan 8.280 nan 0.000 0.509 54 S N 1.152 116.958 115.700 0.177 0.000 2.380 54 S HA -0.142 4.328 4.470 0.000 0.000 0.229 54 S C 2.360 176.988 174.600 0.047 0.000 1.043 54 S CA 1.161 59.420 58.200 0.098 0.000 1.038 54 S CB -0.364 62.897 63.200 0.102 0.000 0.872 54 S HN 0.271 nan 8.310 nan 0.000 0.456 55 L N 0.140 121.385 121.223 0.036 0.000 2.307 55 L HA 0.233 4.573 4.340 0.000 0.000 0.211 55 L C 1.645 178.443 176.870 -0.120 0.000 1.099 55 L CA 0.486 55.294 54.840 -0.053 0.000 0.816 55 L CB -0.616 41.447 42.059 0.008 0.000 0.952 55 L HN 0.534 nan 8.230 nan 0.000 0.455 56 G N 1.163 109.939 108.800 -0.040 0.000 2.203 56 G HA2 -0.206 3.754 3.960 0.000 0.000 0.231 56 G HA3 -0.206 3.754 3.960 0.000 0.000 0.231 56 G C 0.003 174.882 174.900 -0.034 0.000 1.058 56 G CA -0.598 44.474 45.100 -0.047 0.000 0.781 56 G HN 0.088 nan 8.290 nan 0.000 0.496 57 I N 1.444 122.032 120.570 0.030 0.000 2.576 57 I HA 0.177 4.347 4.170 0.000 0.000 0.288 57 I C -1.488 174.705 176.117 0.128 0.000 1.126 57 I CA -2.494 58.874 61.300 0.114 0.000 1.362 57 I CB -0.393 37.731 38.000 0.207 0.000 1.419 57 I HN -0.019 nan 8.210 nan 0.000 0.533 58 P HA 0.061 nan 4.420 nan 0.000 0.271 58 P C -0.224 177.140 177.300 0.107 0.000 1.216 58 P CA -0.199 62.945 63.100 0.074 0.000 0.771 58 P CB 0.515 32.183 31.700 -0.054 0.000 0.864 59 W N 2.570 123.818 121.300 -0.086 0.000 2.353 59 W HA 0.794 5.454 4.660 0.000 0.000 0.377 59 W C -1.577 174.871 176.519 -0.120 0.000 1.375 59 W CA -1.667 55.639 57.345 -0.065 0.000 1.503 59 W CB 0.191 29.601 29.460 -0.082 0.000 1.345 59 W HN 0.424 nan 8.180 nan 0.000 0.683 60 A N 3.472 125.751 122.820 -0.901 0.000 2.353 60 A HA 0.617 4.937 4.320 0.000 0.000 0.299 60 A C -2.525 174.384 177.584 -1.125 0.000 1.089 60 A CA -1.434 49.970 52.037 -1.055 0.000 0.736 60 A CB 1.200 19.752 19.000 -0.748 0.000 1.195 60 A HN 0.389 nan 8.150 nan 0.000 0.447 61 P HA 0.522 nan 4.420 nan 0.000 0.278 61 P C -0.477 176.762 177.300 -0.101 0.000 1.258 61 P CA -0.316 62.404 63.100 -0.633 0.000 0.811 61 P CB 1.406 32.926 31.700 -0.300 0.000 1.063 62 L N 0.763 121.996 121.223 0.016 0.000 3.443 62 L HA 0.052 4.392 4.340 0.000 0.000 0.339 62 L C 1.764 178.660 176.870 0.044 0.000 1.326 62 L CA 0.057 54.919 54.840 0.036 0.000 0.920 62 L CB 0.129 42.183 42.059 -0.008 0.000 1.364 62 L HN 0.280 nan 8.230 nan 0.000 0.612 63 S N -1.588 114.154 115.700 0.071 0.000 2.400 63 S HA -0.173 4.297 4.470 0.000 0.000 0.232 63 S C 1.761 176.390 174.600 0.048 0.000 1.025 63 S CA 1.629 59.876 58.200 0.078 0.000 0.993 63 S CB -0.222 63.042 63.200 0.107 0.000 0.808 63 S HN 0.402 nan 8.310 nan 0.000 0.478 64 S N 0.430 116.155 115.700 0.042 0.000 2.561 64 S HA 0.069 4.539 4.470 0.000 0.000 0.225 64 S C 1.667 176.280 174.600 0.021 0.000 0.977 64 S CA 0.533 58.753 58.200 0.032 0.000 0.926 64 S CB -0.584 62.637 63.200 0.036 0.000 0.769 64 S HN 0.676 nan 8.310 nan 0.000 0.533 65 c N 1.478 120.085 118.600 0.012 0.000 2.485 65 c HA 0.109 4.679 4.570 0.000 0.000 0.278 65 c C -1.452 172.618 174.090 -0.033 0.000 1.356 65 c CA -0.046 56.279 56.329 -0.007 0.000 1.747 65 c CB -1.463 41.034 42.510 -0.021 0.000 2.001 65 c HN 0.364 nan 8.230 nan 0.000 0.501 66 P HA 0.224 nan 4.420 nan 0.000 0.218 66 P C -0.158 177.115 177.300 -0.045 0.000 1.793 66 P CA 0.982 64.040 63.100 -0.070 0.000 0.941 66 P CB -0.022 31.652 31.700 -0.042 0.000 1.919 67 S N -0.817 114.864 115.700 -0.030 0.000 2.680 67 S HA 0.371 4.841 4.470 0.000 0.000 0.276 67 S C -1.450 173.164 174.600 0.023 0.000 1.189 67 S CA -0.901 57.299 58.200 0.001 0.000 0.909 67 S CB 0.936 64.142 63.200 0.010 0.000 1.227 67 S HN 0.102 nan 8.310 nan 0.000 0.501 68 Q N -1.070 118.749 119.800 0.032 0.000 0.379 68 Q HA -0.049 4.291 4.340 0.000 0.000 0.282 68 Q C 0.144 176.180 176.000 0.061 0.000 1.088 68 Q CA 0.978 56.806 55.803 0.040 0.000 0.282 68 Q CB -1.647 27.115 28.738 0.040 0.000 5.562 68 Q HN 1.774 nan 8.270 nan 0.000 0.303 69 A N -0.981 121.871 122.820 0.053 0.000 3.435 69 A HA 0.204 4.525 4.320 0.000 0.000 0.109 69 A C 0.552 178.153 177.584 0.029 0.000 1.331 69 A CA 0.383 52.451 52.037 0.052 0.000 1.444 69 A CB -0.814 18.214 19.000 0.047 0.000 1.232 69 A HN 0.465 nan 8.150 nan 0.000 0.553 70 L N 0.510 121.743 121.223 0.017 0.000 2.477 70 L HA 0.377 4.717 4.340 0.000 0.000 0.220 70 L C 1.240 178.112 176.870 0.003 0.000 1.106 70 L CA 1.379 56.223 54.840 0.006 0.000 0.851 70 L CB 0.218 42.278 42.059 0.001 0.000 0.994 70 L HN 0.771 nan 8.230 nan 0.000 0.462 71 Q N 0.937 120.742 119.800 0.008 0.000 2.381 71 Q HA 0.561 4.901 4.340 0.000 0.000 0.263 71 Q C -0.691 175.316 176.000 0.011 0.000 1.030 71 Q CA -0.538 55.267 55.803 0.003 0.000 0.772 71 Q CB 0.951 29.691 28.738 0.003 0.000 1.232 71 Q HN 0.340 nan 8.270 nan 0.000 0.476 72 L N -1.042 120.185 121.223 0.006 0.000 3.088 72 L HA 0.698 5.038 4.340 0.000 0.000 0.337 72 L C 1.105 177.979 176.870 0.007 0.000 1.293 72 L CA 0.134 54.984 54.840 0.017 0.000 0.784 72 L CB -0.148 41.932 42.059 0.036 0.000 1.215 72 L HN 0.460 nan 8.230 nan 0.000 0.581 73 A N 0.447 123.260 122.820 -0.011 0.000 2.021 73 A HA 0.386 4.707 4.320 0.000 0.000 0.216 73 A C 2.092 179.673 177.584 -0.005 0.000 1.163 73 A CA 1.295 53.314 52.037 -0.029 0.000 0.676 73 A CB -0.590 18.378 19.000 -0.054 0.000 0.818 73 A HN 0.549 nan 8.150 nan 0.000 0.453 74 G N -0.810 107.995 108.800 0.008 0.000 2.421 74 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 74 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 74 G C 1.778 176.701 174.900 0.037 0.000 1.171 74 G CA 1.258 46.372 45.100 0.023 0.000 0.775 74 G HN 0.559 nan 8.290 nan 0.000 0.543 75 c N 0.336 118.957 118.600 0.036 0.000 2.446 75 c HA 0.150 4.720 4.570 0.000 0.000 0.277 75 c C 2.949 177.076 174.090 0.062 0.000 1.275 75 c CA 0.748 57.103 56.329 0.043 0.000 1.727 75 c CB -1.121 41.412 42.510 0.038 0.000 2.010 75 c HN 0.401 nan 8.230 nan 0.000 0.486 76 L N 0.591 121.851 121.223 0.061 0.000 2.201 76 L HA -0.082 4.258 4.340 0.000 0.000 0.212 76 L C 2.737 179.670 176.870 0.105 0.000 1.105 76 L CA 1.530 56.419 54.840 0.082 0.000 0.775 76 L CB -0.536 41.547 42.059 0.040 0.000 0.913 76 L HN 0.326 nan 8.230 nan 0.000 0.440 77 S N -1.012 114.740 115.700 0.087 0.000 2.414 77 S HA -0.114 4.356 4.470 0.000 0.000 0.227 77 S C 1.916 176.616 174.600 0.168 0.000 1.022 77 S CA 0.729 59.011 58.200 0.137 0.000 0.958 77 S CB 0.054 63.308 63.200 0.091 0.000 0.797 77 S HN 0.429 nan 8.310 nan 0.000 0.493 78 Q N 0.726 120.598 119.800 0.121 0.000 2.049 78 Q HA 0.047 4.387 4.340 0.000 0.000 0.198 78 Q C 2.145 178.256 176.000 0.185 0.000 0.971 78 Q CA 0.942 56.815 55.803 0.117 0.000 0.833 78 Q CB -0.307 28.483 28.738 0.087 0.000 0.896 78 Q HN 0.445 nan 8.270 nan 0.000 0.434 79 L N 0.218 121.547 121.223 0.177 0.000 1.990 79 L HA -0.292 4.048 4.340 0.000 0.000 0.213 79 L C 2.741 179.731 176.870 0.200 0.000 1.072 79 L CA 1.652 56.611 54.840 0.198 0.000 0.755 79 L CB -0.925 41.181 42.059 0.078 0.000 0.889 79 L HN 0.460 nan 8.230 nan 0.000 0.432 80 H N -0.030 119.104 119.070 0.107 0.000 2.293 80 H HA -0.182 4.374 4.556 0.000 0.000 0.300 80 H C 2.449 177.850 175.328 0.121 0.000 1.082 80 H CA 2.064 58.178 56.048 0.110 0.000 1.308 80 H CB 0.145 30.028 29.762 0.201 0.000 1.375 80 H HN 0.386 nan 8.280 nan 0.000 0.495 81 S N -0.082 115.605 115.700 -0.022 0.000 2.402 81 S HA -0.052 4.418 4.470 0.000 0.000 0.229 81 S C 2.433 176.948 174.600 -0.142 0.000 1.021 81 S CA 1.123 59.274 58.200 -0.082 0.000 0.974 81 S CB -0.817 62.408 63.200 0.042 0.000 0.800 81 S HN 0.564 nan 8.310 nan 0.000 0.484 82 G N 1.785 110.508 108.800 -0.129 0.000 2.404 82 G HA2 -0.017 3.943 3.960 0.000 0.000 0.215 82 G HA3 -0.017 3.943 3.960 0.000 0.000 0.215 82 G C 1.489 176.119 174.900 -0.449 0.000 1.174 82 G CA 0.880 45.709 45.100 -0.452 0.000 0.780 82 G HN 0.517 nan 8.290 nan 0.000 0.537 83 L N -0.806 120.340 121.223 -0.128 0.000 2.093 83 L HA 0.044 4.384 4.340 0.000 0.000 0.208 83 L C 2.537 179.374 176.870 -0.056 0.000 1.085 83 L CA 0.607 55.439 54.840 -0.012 0.000 0.755 83 L CB -0.354 41.675 42.059 -0.049 0.000 0.904 83 L HN 0.186 nan 8.230 nan 0.000 0.435 84 F N 0.394 120.139 119.950 -0.342 0.000 2.216 84 F HA -0.214 4.313 4.527 0.000 0.000 0.300 84 F C 2.096 177.732 175.800 -0.273 0.000 1.085 84 F CA 1.214 59.006 58.000 -0.347 0.000 1.326 84 F CB -0.080 38.607 39.000 -0.521 0.000 1.027 84 F HN -0.035 nan 8.300 nan 0.000 0.497 85 L N -0.603 120.391 121.223 -0.382 0.000 2.044 85 L HA -0.155 4.185 4.340 0.000 0.000 0.205 85 L C 1.938 178.507 176.870 -0.501 0.000 1.075 85 L CA 1.892 56.420 54.840 -0.521 0.000 0.747 85 L CB -1.403 40.275 42.059 -0.636 0.000 0.903 85 L HN 0.117 nan 8.230 nan 0.000 0.435 86 Y N -0.110 120.028 120.300 -0.270 0.000 2.421 86 Y HA -0.172 4.378 4.550 0.000 0.000 0.292 86 Y C 2.775 178.578 175.900 -0.162 0.000 1.136 86 Y CA 1.517 59.504 58.100 -0.189 0.000 1.255 86 Y CB -0.600 37.756 38.460 -0.173 0.000 0.991 86 Y HN 0.439 nan 8.280 nan 0.000 0.552 87 Q N 0.042 119.790 119.800 -0.087 0.000 2.119 87 Q HA -0.111 4.229 4.340 0.000 0.000 0.201 87 Q C 2.398 178.286 176.000 -0.186 0.000 0.972 87 Q CA 1.419 57.154 55.803 -0.113 0.000 0.847 87 Q CB -0.391 28.257 28.738 -0.150 0.000 0.903 87 Q HN 0.540 nan 8.270 nan 0.000 0.433 88 G N 1.068 109.680 108.800 -0.313 0.000 2.394 88 G HA2 -0.182 3.778 3.960 0.000 0.000 0.215 88 G HA3 -0.182 3.778 3.960 0.000 0.000 0.215 88 G C 1.450 176.276 174.900 -0.123 0.000 1.165 88 G CA 0.505 45.441 45.100 -0.273 0.000 0.784 88 G HN 0.287 nan 8.290 nan 0.000 0.535 89 L N 0.020 121.190 121.223 -0.088 0.000 2.046 89 L HA -0.026 4.314 4.340 0.000 0.000 0.208 89 L C 2.894 179.779 176.870 0.025 0.000 1.077 89 L CA 0.621 55.484 54.840 0.038 0.000 0.747 89 L CB -0.475 41.625 42.059 0.067 0.000 0.896 89 L HN 0.168 nan 8.230 nan 0.000 0.432 90 L N -0.797 120.417 121.223 -0.016 0.000 2.083 90 L HA -0.226 4.114 4.340 0.000 0.000 0.209 90 L C 2.823 179.664 176.870 -0.047 0.000 1.083 90 L CA 1.199 56.012 54.840 -0.046 0.000 0.752 90 L CB -0.594 41.450 42.059 -0.025 0.000 0.899 90 L HN 0.359 nan 8.230 nan 0.000 0.433 91 Q N -0.156 119.621 119.800 -0.039 0.000 2.119 91 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 91 Q C 2.478 178.476 176.000 -0.003 0.000 0.972 91 Q CA 1.531 57.316 55.803 -0.030 0.000 0.847 91 Q CB -0.265 28.445 28.738 -0.047 0.000 0.903 91 Q HN 0.575 nan 8.270 nan 0.000 0.433 92 A N 1.273 124.114 122.820 0.036 0.000 1.978 92 A HA -0.131 4.189 4.320 0.000 0.000 0.220 92 A C 2.011 179.685 177.584 0.151 0.000 1.170 92 A CA 0.944 53.062 52.037 0.135 0.000 0.636 92 A CB -0.632 18.529 19.000 0.268 0.000 0.810 92 A HN 0.299 nan 8.150 nan 0.000 0.448 93 L N -1.145 120.059 121.223 -0.032 0.000 2.622 93 L HA -0.037 4.303 4.340 0.000 0.000 0.233 93 L C 0.533 177.354 176.870 -0.082 0.000 1.156 93 L CA 0.369 55.092 54.840 -0.194 0.000 0.866 93 L CB -0.670 41.191 42.059 -0.331 0.000 0.980 93 L HN 0.392 nan 8.230 nan 0.000 0.448 94 E N 0.521 120.707 120.200 -0.024 0.000 2.165 94 E HA -0.271 4.079 4.350 0.000 0.000 0.203 94 E C 1.239 177.824 176.600 -0.026 0.000 1.335 94 E CA 0.635 57.026 56.400 -0.013 0.000 0.708 94 E CB -1.306 28.398 29.700 0.006 0.000 1.105 94 E HN 0.623 nan 8.360 nan 0.000 0.346 95 G N -0.616 108.162 108.800 -0.037 0.000 2.189 95 G HA2 -0.428 3.532 3.960 0.000 0.000 0.267 95 G HA3 -0.428 3.532 3.960 0.000 0.000 0.267 95 G C 1.151 176.032 174.900 -0.032 0.000 0.975 95 G CA 0.375 45.457 45.100 -0.030 0.000 0.644 95 G HN 0.674 nan 8.290 nan 0.000 0.537 96 I N -1.544 118.992 120.570 -0.057 0.000 4.687 96 I HA -0.378 3.792 4.170 0.000 0.000 0.047 96 I C 1.074 177.178 176.117 -0.021 0.000 0.625 96 I CA 2.792 64.054 61.300 -0.063 0.000 0.733 96 I CB -1.550 36.422 38.000 -0.047 0.000 0.682 96 I HN 1.725 nan 8.210 nan 0.000 0.158 97 S N -1.526 114.188 115.700 0.024 0.000 2.611 97 S HA 0.520 4.990 4.470 0.000 0.000 0.268 97 S C -2.498 172.129 174.600 0.046 0.000 1.156 97 S CA -0.719 57.511 58.200 0.049 0.000 0.817 97 S CB 2.183 65.460 63.200 0.128 0.000 1.122 97 S HN -0.087 nan 8.310 nan 0.000 0.466 98 P HA -0.083 nan 4.420 nan 0.000 0.215 98 P C 1.345 178.658 177.300 0.022 0.000 1.153 98 P CA 1.636 64.752 63.100 0.026 0.000 0.853 98 P CB 0.087 31.802 31.700 0.025 0.000 0.788 99 E N -0.858 119.362 120.200 0.033 0.000 2.204 99 E HA -0.122 4.228 4.350 0.000 0.000 0.194 99 E C 1.390 177.983 176.600 -0.011 0.000 0.989 99 E CA 1.113 57.514 56.400 0.002 0.000 0.824 99 E CB -0.787 28.903 29.700 -0.018 0.000 0.756 99 E HN 0.109 nan 8.360 nan 0.000 0.477 100 L N -0.857 120.376 121.223 0.018 0.000 2.664 100 L HA 0.366 4.706 4.340 0.000 0.000 0.233 100 L C 1.941 178.810 176.870 -0.001 0.000 1.113 100 L CA 0.665 55.508 54.840 0.005 0.000 0.896 100 L CB 0.161 42.244 42.059 0.041 0.000 1.163 100 L HN 0.248 nan 8.230 nan 0.000 0.497 101 G N 1.175 109.977 108.800 0.004 0.000 2.529 101 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 101 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 101 G C -0.630 174.266 174.900 -0.008 0.000 1.177 101 G CA 1.047 46.145 45.100 -0.003 0.000 0.773 101 G HN 0.279 nan 8.290 nan 0.000 0.573 102 P HA -0.015 nan 4.420 nan 0.000 0.216 102 P C 2.115 179.408 177.300 -0.012 0.000 1.153 102 P CA 1.822 64.916 63.100 -0.009 0.000 0.848 102 P CB -0.207 31.487 31.700 -0.010 0.000 0.787 103 T N 0.061 114.605 114.554 -0.017 0.000 2.674 103 T HA -0.153 4.197 4.350 0.000 0.000 0.265 103 T C 1.710 176.399 174.700 -0.019 0.000 1.039 103 T CA 1.094 63.181 62.100 -0.020 0.000 1.150 103 T CB -1.040 67.811 68.868 -0.029 0.000 0.864 103 T HN -0.003 nan 8.240 nan 0.000 0.427 104 L N 1.585 122.795 121.223 -0.021 0.000 2.083 104 L HA -0.082 4.258 4.340 0.000 0.000 0.209 104 L C 2.098 178.958 176.870 -0.016 0.000 1.083 104 L CA 1.904 56.729 54.840 -0.025 0.000 0.752 104 L CB -0.696 41.341 42.059 -0.036 0.000 0.899 104 L HN 0.174 nan 8.230 nan 0.000 0.433 105 D N -1.664 118.729 120.400 -0.011 0.000 2.123 105 D HA -0.200 4.440 4.640 0.000 0.000 0.196 105 D C 1.921 178.223 176.300 0.003 0.000 0.992 105 D CA 1.799 55.797 54.000 -0.004 0.000 0.833 105 D CB -0.043 40.755 40.800 -0.002 0.000 0.954 105 D HN 0.372 nan 8.370 nan 0.000 0.455 106 T N 0.288 114.843 114.554 0.001 0.000 2.652 106 T HA -0.185 4.165 4.350 0.000 0.000 0.267 106 T C 1.807 176.514 174.700 0.012 0.000 1.039 106 T CA 1.338 63.441 62.100 0.005 0.000 1.153 106 T CB -0.562 68.305 68.868 -0.000 0.000 0.863 106 T HN 0.132 nan 8.240 nan 0.000 0.428 107 L N 1.598 122.825 121.223 0.007 0.000 2.042 107 L HA -0.169 4.171 4.340 0.000 0.000 0.210 107 L C 2.549 179.437 176.870 0.029 0.000 1.076 107 L CA 2.141 56.989 54.840 0.015 0.000 0.749 107 L CB -0.883 41.176 42.059 0.000 0.000 0.893 107 L HN 0.347 nan 8.230 nan 0.000 0.432 108 Q N -0.828 118.984 119.800 0.019 0.000 2.172 108 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 108 Q C 1.971 177.996 176.000 0.042 0.000 0.964 108 Q CA 1.867 57.685 55.803 0.025 0.000 0.855 108 Q CB -0.630 28.110 28.738 0.003 0.000 0.918 108 Q HN 0.596 nan 8.270 nan 0.000 0.444 109 L N 0.548 121.795 121.223 0.040 0.000 1.976 109 L HA -0.188 4.152 4.340 0.000 0.000 0.209 109 L C 2.220 179.136 176.870 0.077 0.000 1.071 109 L CA 1.657 56.528 54.840 0.052 0.000 0.746 109 L CB -0.779 41.303 42.059 0.040 0.000 0.890 109 L HN 0.328 nan 8.230 nan 0.000 0.432 110 D N -0.048 120.394 120.400 0.071 0.000 2.133 110 D HA -0.193 4.447 4.640 0.000 0.000 0.192 110 D C 2.243 178.639 176.300 0.161 0.000 1.001 110 D CA 1.623 55.677 54.000 0.090 0.000 0.844 110 D CB -0.088 40.748 40.800 0.060 0.000 0.944 110 D HN 0.137 nan 8.370 nan 0.000 0.447 111 V N 1.528 121.537 119.914 0.160 0.000 2.358 111 V HA -0.228 3.892 4.120 0.000 0.000 0.246 111 V C 2.575 178.796 176.094 0.213 0.000 1.047 111 V CA 1.751 64.180 62.300 0.215 0.000 1.035 111 V CB -0.719 31.192 31.823 0.147 0.000 0.658 111 V HN 0.178 nan 8.190 nan 0.000 0.452 112 A N 0.365 123.276 122.820 0.151 0.000 1.877 112 A HA -0.284 4.036 4.320 0.000 0.000 0.216 112 A C 1.916 179.621 177.584 0.201 0.000 1.186 112 A CA 2.331 54.459 52.037 0.152 0.000 0.620 112 A CB -0.789 18.274 19.000 0.106 0.000 0.822 112 A HN 0.578 nan 8.150 nan 0.000 0.443 113 D N -1.384 119.133 120.400 0.194 0.000 2.178 113 D HA -0.097 4.543 4.640 0.000 0.000 0.202 113 D C 1.513 178.002 176.300 0.314 0.000 0.974 113 D CA 0.931 55.056 54.000 0.209 0.000 0.841 113 D CB -0.207 40.684 40.800 0.152 0.000 0.953 113 D HN 0.396 nan 8.370 nan 0.000 0.478 114 F N 1.632 121.666 119.950 0.140 0.000 2.146 114 F HA 0.024 4.551 4.527 0.000 0.000 0.298 114 F C 2.132 178.070 175.800 0.230 0.000 1.096 114 F CA 0.889 58.985 58.000 0.160 0.000 1.275 114 F CB -0.804 38.278 39.000 0.137 0.000 1.008 114 F HN -0.041 nan 8.300 nan 0.000 0.480 115 A N -0.188 122.793 122.820 0.269 0.000 1.845 115 A HA -0.190 4.130 4.320 0.000 0.000 0.215 115 A C 2.251 180.092 177.584 0.428 0.000 1.195 115 A CA 2.501 54.692 52.037 0.256 0.000 0.616 115 A CB -1.472 17.649 19.000 0.202 0.000 0.832 115 A HN 0.387 nan 8.150 nan 0.000 0.443 116 T N -0.192 114.564 114.554 0.337 0.000 2.620 116 T HA -0.209 4.141 4.350 0.000 0.000 0.267 116 T C 2.002 176.894 174.700 0.321 0.000 1.044 116 T CA 2.234 64.509 62.100 0.291 0.000 1.161 116 T CB -0.802 68.194 68.868 0.212 0.000 0.862 116 T HN 0.545 nan 8.240 nan 0.000 0.438 117 T N 1.629 116.378 114.554 0.326 0.000 2.720 117 T HA -0.013 4.337 4.350 0.000 0.000 0.268 117 T C 1.902 176.828 174.700 0.377 0.000 1.037 117 T CA 0.956 63.260 62.100 0.339 0.000 1.144 117 T CB -0.378 68.719 68.868 0.382 0.000 0.864 117 T HN 0.350 nan 8.240 nan 0.000 0.444 118 I N -0.483 120.334 120.570 0.412 0.000 2.439 118 I HA -0.095 4.076 4.170 0.000 0.000 0.251 118 I C 2.365 178.577 176.117 0.158 0.000 1.139 118 I CA 0.800 62.322 61.300 0.370 0.000 1.438 118 I CB -0.319 37.877 38.000 0.327 0.000 1.085 118 I HN 0.479 nan 8.210 nan 0.000 0.427 119 W N 2.468 123.744 121.300 -0.039 0.000 2.352 119 W HA -0.239 4.422 4.660 0.000 0.000 0.322 119 W C 2.405 178.831 176.519 -0.154 0.000 1.208 119 W CA 1.506 58.699 57.345 -0.252 0.000 1.286 119 W CB -0.327 28.934 29.460 -0.331 0.000 1.167 119 W HN 0.188 nan 8.180 nan 0.000 0.469 120 Q N -0.058 119.778 119.800 0.060 0.000 2.197 120 Q HA -0.326 4.015 4.340 0.000 0.000 0.207 120 Q C 1.982 177.883 176.000 -0.165 0.000 0.984 120 Q CA 2.037 57.819 55.803 -0.035 0.000 0.869 120 Q CB -0.439 28.346 28.738 0.078 0.000 0.906 120 Q HN 0.316 nan 8.270 nan 0.000 0.426 121 Q N 0.714 120.393 119.800 -0.203 0.000 2.083 121 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 121 Q C 1.913 177.671 176.000 -0.404 0.000 0.969 121 Q CA 1.385 56.965 55.803 -0.372 0.000 0.838 121 Q CB -0.044 28.248 28.738 -0.744 0.000 0.900 121 Q HN 0.352 nan 8.270 nan 0.000 0.436 122 M N -0.016 119.327 119.600 -0.427 0.000 2.080 122 M HA -0.207 4.273 4.480 0.000 0.000 0.260 122 M C 1.965 177.999 176.300 -0.442 0.000 1.068 122 M CA 1.907 56.938 55.300 -0.449 0.000 1.109 122 M CB -0.421 31.833 32.600 -0.577 0.000 1.342 122 M HN 0.290 nan 8.290 nan 0.000 0.405 123 E N 0.361 120.254 120.200 -0.513 0.000 2.013 123 E HA -0.238 4.113 4.350 0.000 0.000 0.202 123 E C 1.904 178.358 176.600 -0.244 0.000 1.018 123 E CA 1.654 57.829 56.400 -0.375 0.000 0.834 123 E CB -0.287 29.233 29.700 -0.300 0.000 0.770 123 E HN 0.522 nan 8.360 nan 0.000 0.459 124 E N 0.611 120.685 120.200 -0.210 0.000 2.068 124 E HA -0.234 4.116 4.350 0.000 0.000 0.207 124 E C 2.140 178.643 176.600 -0.162 0.000 1.032 124 E CA 1.174 57.478 56.400 -0.160 0.000 0.839 124 E CB -0.256 29.352 29.700 -0.153 0.000 0.758 124 E HN 0.247 nan 8.360 nan 0.000 0.457 125 L N -0.542 120.561 121.223 -0.201 0.000 2.549 125 L HA -0.074 4.267 4.340 0.000 0.000 0.229 125 L C 1.717 178.497 176.870 -0.151 0.000 1.158 125 L CA 0.665 55.401 54.840 -0.173 0.000 0.842 125 L CB -0.422 41.516 42.059 -0.202 0.000 0.952 125 L HN 0.488 nan 8.230 nan 0.000 0.452 126 G N -0.219 108.482 108.800 -0.166 0.000 2.225 126 G HA2 -0.356 3.604 3.960 0.000 0.000 0.254 126 G HA3 -0.356 3.604 3.960 0.000 0.000 0.254 126 G C 0.947 175.749 174.900 -0.164 0.000 0.988 126 G CA 0.474 45.487 45.100 -0.144 0.000 0.625 126 G HN 0.331 nan 8.290 nan 0.000 0.527 127 M N 0.474 119.957 119.600 -0.194 0.000 2.623 127 M HA 0.377 4.857 4.480 0.000 0.000 0.258 127 M C 1.507 177.656 176.300 -0.253 0.000 1.067 127 M CA 1.659 56.841 55.300 -0.197 0.000 1.068 127 M CB -1.347 31.135 32.600 -0.197 0.000 1.409 127 M HN 2.014 nan 8.290 nan 0.000 0.504 138 M N 1.558 121.108 119.600 -0.083 0.000 2.288 138 M HA 0.466 4.946 4.480 0.000 0.000 0.334 138 M C -2.210 174.005 176.300 -0.141 0.000 1.150 138 M CA -1.924 53.319 55.300 -0.095 0.000 1.118 138 M CB -0.362 32.198 32.600 -0.066 0.000 1.501 138 M HN 0.256 nan 8.290 nan 0.000 0.462 139 P HA 0.161 nan 4.420 nan 0.000 0.272 139 P C -0.075 176.921 177.300 -0.507 0.000 1.248 139 P CA 0.001 62.821 63.100 -0.468 0.000 0.799 139 P CB 0.558 31.761 31.700 -0.828 0.000 0.997 140 A N -0.016 122.472 122.820 -0.553 0.000 1.942 140 A HA 0.190 4.510 4.320 0.000 0.000 0.209 140 A C 0.104 177.579 177.584 -0.183 0.000 1.214 140 A CA 0.099 51.957 52.037 -0.299 0.000 0.686 140 A CB -0.970 17.930 19.000 -0.167 0.000 0.871 140 A HN 0.510 nan 8.150 nan 0.000 0.460 141 F N -1.187 118.748 119.950 -0.025 0.000 2.526 141 F HA -0.211 4.316 4.527 0.000 0.000 0.225 141 F C 1.158 176.944 175.800 -0.023 0.000 1.031 141 F CA 0.214 58.193 58.000 -0.036 0.000 0.915 141 F CB -1.777 37.189 39.000 -0.056 0.000 0.952 141 F HN 0.285 nan 8.300 nan 0.000 0.834 142 A N 0.564 123.451 122.820 0.111 0.000 2.412 142 A HA 0.560 4.880 4.320 0.000 0.000 0.253 142 A C 0.711 178.338 177.584 0.072 0.000 1.334 142 A CA 0.711 52.792 52.037 0.072 0.000 0.929 142 A CB -0.152 18.870 19.000 0.037 0.000 0.983 142 A HN 0.988 nan 8.150 nan 0.000 0.508 143 S N -3.802 111.949 115.700 0.084 0.000 2.615 143 S HA 0.611 5.081 4.470 0.000 0.000 0.268 143 S C 0.814 175.439 174.600 0.041 0.000 1.146 143 S CA -0.127 58.114 58.200 0.068 0.000 0.818 143 S CB 0.754 64.011 63.200 0.096 0.000 1.111 143 S HN 1.093 nan 8.310 nan 0.000 0.465 144 A N 1.256 124.087 122.820 0.018 0.000 1.859 144 A HA -0.040 4.280 4.320 0.000 0.000 0.218 144 A C 1.847 179.391 177.584 -0.067 0.000 1.209 144 A CA 2.377 54.387 52.037 -0.045 0.000 0.639 144 A CB -1.473 17.497 19.000 -0.050 0.000 0.835 144 A HN 1.347 nan 8.150 nan 0.000 0.450 145 F N 0.686 120.567 119.950 -0.116 0.000 2.126 145 F HA -0.235 4.292 4.527 0.000 0.000 0.299 145 F C 2.535 178.299 175.800 -0.060 0.000 1.096 145 F CA 2.370 60.306 58.000 -0.107 0.000 1.255 145 F CB -0.428 38.534 39.000 -0.064 0.000 0.997 145 F HN 0.359 nan 8.300 nan 0.000 0.479 146 Q N -0.026 119.749 119.800 -0.041 0.000 2.124 146 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 146 Q C 2.370 178.291 176.000 -0.132 0.000 0.977 146 Q CA 1.595 57.352 55.803 -0.076 0.000 0.850 146 Q CB -0.280 28.551 28.738 0.155 0.000 0.901 146 Q HN 0.493 nan 8.270 nan 0.000 0.429 147 R N 0.331 120.747 120.500 -0.141 0.000 2.092 147 R HA -0.056 4.284 4.340 0.000 0.000 0.231 147 R C 2.269 178.360 176.300 -0.347 0.000 1.119 147 R CA 0.983 56.931 56.100 -0.255 0.000 0.970 147 R CB -0.055 30.152 30.300 -0.155 0.000 0.864 147 R HN 0.183 nan 8.270 nan 0.000 0.440 148 R N 0.054 120.346 120.500 -0.348 0.000 2.090 148 R HA -0.003 4.337 4.340 0.000 0.000 0.228 148 R C 2.269 178.352 176.300 -0.362 0.000 1.110 148 R CA 1.267 57.164 56.100 -0.339 0.000 0.973 148 R CB -0.205 29.840 30.300 -0.423 0.000 0.869 148 R HN 0.162 nan 8.270 nan 0.000 0.440 149 A N 0.686 123.177 122.820 -0.549 0.000 1.872 149 A HA 0.005 4.325 4.320 0.000 0.000 0.214 149 A C 2.395 179.791 177.584 -0.313 0.000 1.187 149 A CA 1.428 53.164 52.037 -0.501 0.000 0.614 149 A CB -1.100 17.405 19.000 -0.826 0.000 0.826 149 A HN 0.423 nan 8.150 nan 0.000 0.442 150 G N -0.399 108.210 108.800 -0.319 0.000 2.442 150 G HA2 -0.014 3.946 3.960 0.000 0.000 0.219 150 G HA3 -0.014 3.946 3.960 0.000 0.000 0.219 150 G C 1.499 176.137 174.900 -0.438 0.000 1.141 150 G CA 1.330 46.223 45.100 -0.345 0.000 0.763 150 G HN 0.704 nan 8.290 nan 0.000 0.554 151 G N 0.329 108.874 108.800 -0.425 0.000 2.418 151 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 151 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 151 G C 1.743 176.521 174.900 -0.203 0.000 1.158 151 G CA 1.154 46.076 45.100 -0.297 0.000 0.771 151 G HN 0.324 nan 8.290 nan 0.000 0.545 152 V N 0.684 120.488 119.914 -0.183 0.000 2.515 152 V HA -0.047 4.073 4.120 0.000 0.000 0.250 152 V C 2.839 178.844 176.094 -0.150 0.000 1.058 152 V CA 1.203 63.423 62.300 -0.134 0.000 1.064 152 V CB -0.219 31.538 31.823 -0.109 0.000 0.675 152 V HN 0.329 nan 8.190 nan 0.000 0.461 153 L N -0.905 120.197 121.223 -0.202 0.000 2.095 153 L HA -0.064 4.276 4.340 0.000 0.000 0.204 153 L C 2.435 179.024 176.870 -0.468 0.000 1.080 153 L CA 0.841 55.483 54.840 -0.330 0.000 0.759 153 L CB -0.536 41.349 42.059 -0.290 0.000 0.914 153 L HN 0.159 nan 8.230 nan 0.000 0.439 154 V N 0.270 120.026 119.914 -0.264 0.000 2.343 154 V HA -0.268 3.853 4.120 0.000 0.000 0.247 154 V C 2.772 178.807 176.094 -0.098 0.000 1.051 154 V CA 1.741 63.975 62.300 -0.110 0.000 1.036 154 V CB -0.885 30.920 31.823 -0.030 0.000 0.654 154 V HN 0.460 nan 8.190 nan 0.000 0.451 155 A N 0.811 123.561 122.820 -0.118 0.000 1.908 155 A HA -0.226 4.094 4.320 0.000 0.000 0.218 155 A C 2.548 180.091 177.584 -0.070 0.000 1.181 155 A CA 2.406 54.389 52.037 -0.090 0.000 0.627 155 A CB -0.742 18.211 19.000 -0.078 0.000 0.818 155 A HN 0.691 nan 8.150 nan 0.000 0.445 156 S N -0.999 114.667 115.700 -0.056 0.000 2.428 156 S HA -0.146 4.324 4.470 0.000 0.000 0.230 156 S C 1.671 176.364 174.600 0.155 0.000 1.014 156 S CA 1.135 59.355 58.200 0.033 0.000 0.957 156 S CB -0.910 62.325 63.200 0.057 0.000 0.784 156 S HN 0.778 nan 8.310 nan 0.000 0.499 157 H N -0.036 119.036 119.070 0.003 0.000 2.436 157 H HA 0.142 4.698 4.556 0.000 0.000 0.294 157 H C 2.061 177.254 175.328 -0.225 0.000 1.048 157 H CA 0.871 56.941 56.048 0.037 0.000 1.353 157 H CB -0.003 29.894 29.762 0.225 0.000 1.414 157 H HN 0.280 nan 8.280 nan 0.000 0.536 158 L N 1.182 122.203 121.223 -0.336 0.000 2.027 158 L HA -0.184 4.156 4.340 0.000 0.000 0.206 158 L C 2.158 178.933 176.870 -0.157 0.000 1.074 158 L CA 1.488 55.959 54.840 -0.614 0.000 0.745 158 L CB -0.452 41.340 42.059 -0.445 0.000 0.898 158 L HN 0.179 nan 8.230 nan 0.000 0.433 159 Q N -0.549 119.217 119.800 -0.056 0.000 2.096 159 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 159 Q C 2.275 178.306 176.000 0.051 0.000 0.982 159 Q CA 1.935 57.743 55.803 0.008 0.000 0.850 159 Q CB -0.817 27.926 28.738 0.009 0.000 0.901 159 Q HN 0.565 nan 8.270 nan 0.000 0.422 160 S N 0.982 116.733 115.700 0.085 0.000 2.368 160 S HA -0.116 4.354 4.470 0.000 0.000 0.225 160 S C 1.619 176.305 174.600 0.143 0.000 1.030 160 S CA 1.014 59.281 58.200 0.112 0.000 0.999 160 S CB -0.468 62.817 63.200 0.142 0.000 0.844 160 S HN 0.372 nan 8.310 nan 0.000 0.459 161 F N 2.419 122.360 119.950 -0.015 0.000 2.126 161 F HA -0.084 4.443 4.527 0.000 0.000 0.299 161 F C 1.818 177.632 175.800 0.023 0.000 1.096 161 F CA 1.276 59.276 58.000 -0.000 0.000 1.255 161 F CB -0.371 38.601 39.000 -0.046 0.000 0.997 161 F HN 0.091 nan 8.300 nan 0.000 0.479 162 L N -0.239 121.031 121.223 0.078 0.000 2.156 162 L HA -0.160 4.180 4.340 0.000 0.000 0.208 162 L C 2.418 179.309 176.870 0.034 0.000 1.095 162 L CA 1.535 56.395 54.840 0.033 0.000 0.770 162 L CB -0.699 41.436 42.059 0.126 0.000 0.914 162 L HN 0.218 nan 8.230 nan 0.000 0.439 163 E N -0.125 120.094 120.200 0.031 0.000 2.150 163 E HA -0.162 4.188 4.350 0.000 0.000 0.193 163 E C 2.144 178.768 176.600 0.040 0.000 0.985 163 E CA 0.917 57.338 56.400 0.034 0.000 0.814 163 E CB 0.279 29.989 29.700 0.018 0.000 0.752 163 E HN 0.258 nan 8.360 nan 0.000 0.466 164 V N 0.084 119.990 119.914 -0.014 0.000 2.407 164 V HA -0.166 3.954 4.120 0.000 0.000 0.245 164 V C 2.234 178.279 176.094 -0.083 0.000 1.041 164 V CA 1.591 63.868 62.300 -0.038 0.000 1.040 164 V CB -0.235 31.557 31.823 -0.052 0.000 0.671 164 V HN 0.198 nan 8.190 nan 0.000 0.455 165 S N -0.929 114.656 115.700 -0.191 0.000 2.368 165 S HA -0.240 4.230 4.470 0.000 0.000 0.225 165 S C 1.863 176.435 174.600 -0.048 0.000 1.030 165 S CA 1.787 59.870 58.200 -0.195 0.000 0.999 165 S CB -0.500 62.516 63.200 -0.306 0.000 0.844 165 S HN 0.640 nan 8.310 nan 0.000 0.459 166 Y N 2.733 122.991 120.300 -0.069 0.000 2.114 166 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 166 Y C 2.503 178.391 175.900 -0.020 0.000 1.165 166 Y CA 1.621 59.702 58.100 -0.032 0.000 1.148 166 Y CB -0.048 38.397 38.460 -0.025 0.000 0.972 166 Y HN 0.073 nan 8.280 nan 0.000 0.504 167 R N -0.588 119.990 120.500 0.131 0.000 2.070 167 R HA -0.142 4.198 4.340 0.000 0.000 0.233 167 R C 2.308 178.620 176.300 0.021 0.000 1.137 167 R CA 1.544 57.693 56.100 0.080 0.000 0.945 167 R CB -1.318 29.019 30.300 0.062 0.000 0.845 167 R HN 0.303 nan 8.270 nan 0.000 0.430 168 V N 2.155 122.058 119.914 -0.017 0.000 2.278 168 V HA -0.271 3.849 4.120 0.000 0.000 0.251 168 V C 2.562 178.664 176.094 0.013 0.000 1.062 168 V CA 1.862 64.151 62.300 -0.019 0.000 1.038 168 V CB -0.549 31.244 31.823 -0.050 0.000 0.646 168 V HN 0.217 nan 8.190 nan 0.000 0.447 169 L N -1.093 120.094 121.223 -0.060 0.000 2.027 169 L HA -0.131 4.209 4.340 0.000 0.000 0.206 169 L C 2.749 179.549 176.870 -0.116 0.000 1.074 169 L CA 1.565 56.344 54.840 -0.102 0.000 0.745 169 L CB -0.641 41.307 42.059 -0.186 0.000 0.898 169 L HN 0.160 nan 8.230 nan 0.000 0.433 170 R N -0.913 119.487 120.500 -0.166 0.000 2.103 170 R HA -0.233 4.107 4.340 0.000 0.000 0.242 170 R C 2.459 178.753 176.300 -0.011 0.000 1.142 170 R CA 1.669 57.699 56.100 -0.116 0.000 0.960 170 R CB -0.511 29.747 30.300 -0.069 0.000 0.858 170 R HN 0.472 nan 8.270 nan 0.000 0.439 171 H N 0.203 119.241 119.070 -0.054 0.000 2.321 171 H HA -0.143 4.413 4.556 0.000 0.000 0.300 171 H C 1.904 177.216 175.328 -0.027 0.000 1.087 171 H CA 1.548 57.579 56.048 -0.027 0.000 1.319 171 H CB 0.176 29.928 29.762 -0.016 0.000 1.379 171 H HN 0.068 nan 8.280 nan 0.000 0.501 172 L N 1.081 122.331 121.223 0.045 0.000 2.083 172 L HA -0.087 4.254 4.340 0.000 0.000 0.209 172 L C 2.893 179.727 176.870 -0.061 0.000 1.083 172 L CA 1.778 56.615 54.840 -0.006 0.000 0.752 172 L CB -1.183 40.904 42.059 0.047 0.000 0.899 172 L HN 0.355 nan 8.230 nan 0.000 0.433 173 A N -1.764 121.016 122.820 -0.066 0.000 2.119 173 A HA -0.081 4.239 4.320 0.000 0.000 0.216 173 A C 1.437 178.976 177.584 -0.075 0.000 1.152 173 A CA 0.584 52.581 52.037 -0.068 0.000 0.708 173 A CB -0.263 18.686 19.000 -0.085 0.000 0.805 173 A HN 0.363 nan 8.150 nan 0.000 0.460 174 Q N 0.637 120.376 119.800 -0.103 0.000 2.851 174 Q HA 0.329 4.669 4.340 0.000 0.000 0.331 174 Q C -2.669 173.235 176.000 -0.159 0.000 0.979 174 Q CA -2.245 53.498 55.803 -0.101 0.000 0.955 174 Q CB 0.862 29.558 28.738 -0.070 0.000 1.298 174 Q HN 0.435 nan 8.270 nan 0.000 0.432 175 P HA 0.000 nan 4.420 nan 0.000 0.216 175 P CA 0.000 63.003 63.100 -0.162 0.000 0.800 175 P CB 0.000 31.621 31.700 -0.131 0.000 0.726