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 2xzn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGKTYINTSK TYSTPRRPYE KERLDNEMKL IGTFGLKNKR EVWRVQMILA DATA SEQUENCE KFRKAARELL TLDPKDPRRL FEGSALLRRM FKYGLLSEQE RKLDYVLGLT DATA SEQUENCE IHKLMERRLQ TRVFKLNLAN SIHHSRVLIR QRHIKVGKNL VNVPSFMVRT DATA SEQUENCE DSEKSIDFAS TSPLGGGREG RTKRKNAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 G N 2.298 111.117 108.800 0.030 0.000 2.393 2 G HA2 0.596 4.556 3.960 -0.000 0.000 0.311 2 G HA3 0.596 4.556 3.960 -0.000 0.000 0.311 2 G C 0.047 174.978 174.900 0.052 0.000 1.067 2 G CA -0.401 44.722 45.100 0.038 0.000 1.000 2 G HN 0.494 nan 8.290 nan 0.000 0.422 3 K N 2.966 123.420 120.400 0.090 0.000 2.877 3 K HA 0.180 4.500 4.320 -0.000 0.000 0.176 3 K C 0.349 177.098 176.600 0.248 0.000 1.075 3 K CA -0.581 55.797 56.287 0.151 0.000 0.939 3 K CB 1.093 33.732 32.500 0.231 0.000 1.237 3 K HN 0.438 nan 8.250 nan 0.000 0.607 4 T N -0.524 114.112 114.554 0.137 0.000 2.795 4 T HA 0.028 4.378 4.350 -0.000 0.000 0.314 4 T C 0.043 174.885 174.700 0.237 0.000 1.069 4 T CA 0.693 62.897 62.100 0.173 0.000 1.071 4 T CB 0.292 69.202 68.868 0.071 0.000 0.988 4 T HN 0.477 nan 8.240 nan 0.000 0.543 5 Y N 1.484 121.787 120.300 0.005 0.000 2.729 5 Y HA 0.357 4.907 4.550 0.000 0.000 0.266 5 Y C 0.727 176.630 175.900 0.005 0.000 1.064 5 Y CA -0.742 57.361 58.100 0.004 0.000 1.251 5 Y CB 0.342 38.804 38.460 0.004 0.000 1.379 5 Y HN 0.447 nan 8.280 nan 0.000 0.569 6 I N 1.146 121.801 120.570 0.141 0.000 3.494 6 I HA -0.070 4.100 4.170 -0.000 0.000 0.266 6 I C 0.310 176.459 176.117 0.053 0.000 1.264 6 I CA 0.385 61.735 61.300 0.083 0.000 1.230 6 I CB 0.011 38.046 38.000 0.059 0.000 1.420 6 I HN 0.175 nan 8.210 nan 0.000 0.675 7 N N 0.668 119.389 118.700 0.036 0.000 2.335 7 N HA 0.421 5.161 4.740 -0.000 0.000 0.304 7 N C -0.202 175.317 175.510 0.014 0.000 1.135 7 N CA -0.383 52.679 53.050 0.019 0.000 0.817 7 N CB 1.753 40.251 38.487 0.019 0.000 1.294 7 N HN 0.482 nan 8.380 nan 0.000 0.497 8 T N 0.122 114.679 114.554 0.006 0.000 2.914 8 T HA 0.603 4.953 4.350 -0.000 0.000 0.313 8 T C 0.082 174.790 174.700 0.013 0.000 1.137 8 T CA -0.315 61.791 62.100 0.009 0.000 0.946 8 T CB 0.333 69.202 68.868 0.002 0.000 1.558 8 T HN 0.764 nan 8.240 nan 0.000 0.565 9 S N -0.649 115.061 115.700 0.018 0.000 3.071 9 S HA 0.166 4.636 4.470 -0.000 0.000 0.239 9 S C -2.043 172.582 174.600 0.041 0.000 0.587 9 S CA -1.261 56.953 58.200 0.023 0.000 0.724 9 S CB -0.450 62.761 63.200 0.019 0.000 0.906 9 S HN 0.544 nan 8.310 nan 0.000 0.639 10 K N 1.941 122.372 120.400 0.052 0.000 2.182 10 K HA 0.754 5.074 4.320 -0.000 0.000 0.262 10 K C 1.001 177.658 176.600 0.096 0.000 0.957 10 K CA -0.481 55.862 56.287 0.093 0.000 0.842 10 K CB 1.225 33.783 32.500 0.097 0.000 1.099 10 K HN 0.706 nan 8.250 nan 0.000 0.438 11 T N -0.416 114.206 114.554 0.113 0.000 3.065 11 T HA 0.071 4.421 4.350 -0.000 0.000 0.252 11 T C 0.447 175.172 174.700 0.042 0.000 1.099 11 T CA 0.390 62.519 62.100 0.048 0.000 1.063 11 T CB -0.275 68.591 68.868 -0.003 0.000 0.948 11 T HN 0.345 nan 8.240 nan 0.000 0.506 12 Y N 2.134 122.467 120.300 0.055 0.000 2.220 12 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 12 Y C 0.597 176.508 175.900 0.018 0.000 1.311 12 Y CA -0.071 58.075 58.100 0.076 0.000 1.593 12 Y CB 0.748 39.245 38.460 0.062 0.000 1.419 12 Y HN -0.036 nan 8.280 nan 0.000 0.614 13 S N 0.276 116.116 115.700 0.233 0.000 2.481 13 S HA 0.158 4.628 4.470 -0.000 0.000 0.262 13 S C -1.098 173.313 174.600 -0.316 0.000 1.061 13 S CA -0.930 57.253 58.200 -0.029 0.000 1.039 13 S CB 0.909 64.086 63.200 -0.038 0.000 1.170 13 S HN 0.532 nan 8.310 nan 0.000 0.437 14 T N 5.484 119.845 114.554 -0.321 0.000 2.897 14 T HA 0.523 4.873 4.350 -0.000 0.000 0.294 14 T C -1.996 172.418 174.700 -0.476 0.000 1.004 14 T CA -0.871 60.913 62.100 -0.527 0.000 1.106 14 T CB 0.434 69.101 68.868 -0.334 0.000 0.949 14 T HN 0.378 nan 8.240 nan 0.000 0.520 15 P HA 0.400 nan 4.420 nan 0.000 0.286 15 P C 0.660 177.835 177.300 -0.207 0.000 1.261 15 P CA -0.773 62.125 63.100 -0.336 0.000 0.821 15 P CB 1.391 32.905 31.700 -0.312 0.000 1.013 16 R N 1.145 121.567 120.500 -0.129 0.000 2.092 16 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 16 R C 0.710 176.973 176.300 -0.061 0.000 1.140 16 R CA 1.215 57.265 56.100 -0.083 0.000 0.910 16 R CB -0.774 29.494 30.300 -0.052 0.000 0.822 16 R HN 0.438 nan 8.270 nan 0.000 0.433 17 R N 2.360 122.839 120.500 -0.036 0.000 2.402 17 R HA 0.024 4.364 4.340 -0.000 0.000 0.331 17 R C -1.512 174.770 176.300 -0.029 0.000 1.040 17 R CA -1.029 55.071 56.100 -0.000 0.000 0.980 17 R CB 0.332 30.645 30.300 0.021 0.000 0.967 17 R HN 0.196 nan 8.270 nan 0.000 0.440 18 P HA -0.107 nan 4.420 nan 0.000 0.229 18 P C -0.609 176.397 177.300 -0.491 0.000 1.160 18 P CA 1.108 64.045 63.100 -0.272 0.000 0.777 18 P CB 0.328 31.847 31.700 -0.303 0.000 0.814 19 Y N 0.004 120.326 120.300 0.037 0.000 2.555 19 Y HA 0.291 4.841 4.550 0.000 0.000 0.317 19 Y C 0.086 176.008 175.900 0.037 0.000 0.928 19 Y CA -0.841 57.284 58.100 0.042 0.000 1.116 19 Y CB -0.022 38.457 38.460 0.031 0.000 1.169 19 Y HN -0.149 nan 8.280 nan 0.000 0.627 20 E N 1.696 121.972 120.200 0.127 0.000 2.220 20 E HA 0.019 4.369 4.350 -0.000 0.000 0.272 20 E C 0.975 177.629 176.600 0.091 0.000 1.099 20 E CA -0.290 56.167 56.400 0.095 0.000 0.907 20 E CB 1.088 30.828 29.700 0.067 0.000 1.022 20 E HN 0.205 nan 8.360 nan 0.000 0.428 21 K N 3.788 124.238 120.400 0.083 0.000 2.020 21 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 21 K C 1.265 177.898 176.600 0.055 0.000 1.050 21 K CA 1.746 58.074 56.287 0.069 0.000 0.929 21 K CB 0.070 32.602 32.500 0.053 0.000 0.714 21 K HN 0.525 nan 8.250 nan 0.000 0.443 22 E N -0.193 120.035 120.200 0.046 0.000 2.153 22 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 22 E C 2.262 178.887 176.600 0.041 0.000 0.988 22 E CA 0.696 57.118 56.400 0.038 0.000 0.811 22 E CB -0.035 29.684 29.700 0.032 0.000 0.746 22 E HN 0.232 nan 8.360 nan 0.000 0.466 23 R N 0.919 121.450 120.500 0.052 0.000 2.062 23 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 23 R C 2.342 178.680 176.300 0.063 0.000 1.128 23 R CA 0.762 56.898 56.100 0.060 0.000 0.960 23 R CB -0.194 30.151 30.300 0.075 0.000 0.855 23 R HN 0.152 nan 8.270 nan 0.000 0.432 24 L N 0.818 122.081 121.223 0.067 0.000 2.042 24 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 24 L C 1.877 178.767 176.870 0.033 0.000 1.076 24 L CA 1.853 56.727 54.840 0.057 0.000 0.749 24 L CB -0.533 41.565 42.059 0.066 0.000 0.893 24 L HN 0.229 nan 8.230 nan 0.000 0.432 25 D N -0.233 120.187 120.400 0.034 0.000 2.158 25 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 25 D C 1.948 178.256 176.300 0.013 0.000 0.995 25 D CA 1.183 55.197 54.000 0.022 0.000 0.846 25 D CB -0.051 40.763 40.800 0.023 0.000 0.941 25 D HN 0.302 nan 8.370 nan 0.000 0.456 26 N N 0.537 119.246 118.700 0.015 0.000 2.216 26 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 26 N C 1.485 176.991 175.510 -0.008 0.000 1.017 26 N CA 0.645 53.699 53.050 0.006 0.000 0.861 26 N CB -0.142 38.351 38.487 0.010 0.000 0.986 26 N HN 0.398 nan 8.380 nan 0.000 0.428 27 E N 0.414 120.606 120.200 -0.014 0.000 2.085 27 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 27 E C 1.738 178.301 176.600 -0.061 0.000 0.994 27 E CA 0.832 57.196 56.400 -0.061 0.000 0.801 27 E CB -0.034 29.619 29.700 -0.079 0.000 0.743 27 E HN 0.214 nan 8.360 nan 0.000 0.453 28 M N 1.157 120.738 119.600 -0.032 0.000 2.123 28 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 28 M C 2.242 178.541 176.300 -0.003 0.000 1.069 28 M CA 1.545 56.833 55.300 -0.021 0.000 1.133 28 M CB -0.709 31.887 32.600 -0.007 0.000 1.356 28 M HN -0.034 nan 8.290 nan 0.000 0.415 29 K N 0.183 120.586 120.400 0.003 0.000 2.281 29 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 29 K C 1.680 178.304 176.600 0.041 0.000 1.046 29 K CA 1.385 57.679 56.287 0.013 0.000 0.938 29 K CB -0.953 31.550 32.500 0.005 0.000 0.737 29 K HN 0.171 nan 8.250 nan 0.000 0.458 30 L N 0.686 121.932 121.223 0.038 0.000 2.084 30 L HA 0.210 4.550 4.340 -0.000 0.000 0.202 30 L C 2.192 179.137 176.870 0.125 0.000 1.074 30 L CA 1.178 56.073 54.840 0.093 0.000 0.757 30 L CB -0.220 41.824 42.059 -0.025 0.000 0.918 30 L HN 0.205 nan 8.230 nan 0.000 0.444 31 I N -0.678 119.904 120.570 0.019 0.000 2.264 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 31 I C 2.229 178.365 176.117 0.032 0.000 1.111 31 I CA 1.455 62.758 61.300 0.004 0.000 1.382 31 I CB -0.856 37.119 38.000 -0.042 0.000 1.060 31 I HN 0.419 nan 8.210 nan 0.000 0.418 32 G N -0.437 108.384 108.800 0.034 0.000 2.464 32 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 32 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 32 G C 1.593 176.478 174.900 -0.025 0.000 1.138 32 G CA 0.781 45.895 45.100 0.023 0.000 0.793 32 G HN 0.268 nan 8.290 nan 0.000 0.539 33 T N 0.449 115.013 114.554 0.016 0.000 3.014 33 T HA 0.088 4.438 4.350 -0.000 0.000 0.263 33 T C 1.111 175.597 174.700 -0.357 0.000 1.078 33 T CA 0.476 62.507 62.100 -0.115 0.000 1.135 33 T CB -0.133 68.734 68.868 -0.002 0.000 0.895 33 T HN 0.238 nan 8.240 nan 0.000 0.480 34 F N 0.371 120.246 119.950 -0.126 0.000 2.683 34 F HA 0.448 4.975 4.527 -0.000 0.000 0.306 34 F C 1.556 177.222 175.800 -0.223 0.000 1.102 34 F CA -0.929 56.986 58.000 -0.142 0.000 1.244 34 F CB -0.025 38.928 39.000 -0.078 0.000 1.029 34 F HN 0.160 nan 8.300 nan 0.000 0.545 35 G N 1.710 110.383 108.800 -0.210 0.000 2.305 35 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.287 35 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.287 35 G C 0.312 175.104 174.900 -0.180 0.000 1.036 35 G CA 0.125 44.961 45.100 -0.440 0.000 0.887 35 G HN 0.340 nan 8.290 nan 0.000 0.505 36 L N -1.382 119.804 121.223 -0.062 0.000 2.470 36 L HA 0.416 4.756 4.340 -0.000 0.000 0.243 36 L C 1.873 178.726 176.870 -0.030 0.000 1.227 36 L CA -0.114 54.700 54.840 -0.045 0.000 0.824 36 L CB 0.247 42.271 42.059 -0.060 0.000 1.175 36 L HN 0.218 nan 8.230 nan 0.000 0.503 37 K N -0.209 120.167 120.400 -0.041 0.000 2.312 37 K HA 0.271 4.591 4.320 -0.000 0.000 0.206 37 K C -0.331 176.241 176.600 -0.047 0.000 1.121 37 K CA 0.088 56.361 56.287 -0.022 0.000 0.923 37 K CB 0.219 32.711 32.500 -0.013 0.000 1.162 37 K HN 0.555 nan 8.250 nan 0.000 0.478 38 N N 1.101 119.750 118.700 -0.085 0.000 2.262 38 N HA 0.210 4.950 4.740 -0.000 0.000 0.295 38 N C 0.185 175.545 175.510 -0.250 0.000 1.161 38 N CA -0.659 52.320 53.050 -0.119 0.000 0.767 38 N CB 1.936 40.387 38.487 -0.060 0.000 1.499 38 N HN -0.173 nan 8.380 nan 0.000 0.476 39 K N 0.831 121.013 120.400 -0.364 0.000 2.218 39 K HA -0.221 4.099 4.320 -0.000 0.000 0.205 39 K C 1.695 177.656 176.600 -1.065 0.000 1.046 39 K CA 1.411 57.241 56.287 -0.763 0.000 0.933 39 K CB -0.031 31.930 32.500 -0.897 0.000 0.728 39 K HN 0.613 nan 8.250 nan 0.000 0.454 40 R N 1.368 121.534 120.500 -0.556 0.000 2.132 40 R HA -0.204 4.136 4.340 -0.000 0.000 0.233 40 R C 1.941 178.007 176.300 -0.390 0.000 1.125 40 R CA 1.939 57.874 56.100 -0.274 0.000 0.914 40 R CB -0.944 29.312 30.300 -0.073 0.000 0.845 40 R HN 0.189 nan 8.270 nan 0.000 0.431 41 E N 0.602 120.617 120.200 -0.309 0.000 2.149 41 E HA -0.276 4.074 4.350 -0.000 0.000 0.215 41 E C 2.176 178.625 176.600 -0.253 0.000 1.055 41 E CA 2.272 58.526 56.400 -0.243 0.000 0.870 41 E CB -0.438 29.154 29.700 -0.180 0.000 0.764 41 E HN 0.298 nan 8.360 nan 0.000 0.463 42 V N 0.436 120.143 119.914 -0.345 0.000 2.392 42 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 42 V C 2.055 178.045 176.094 -0.174 0.000 1.059 42 V CA 1.781 63.891 62.300 -0.317 0.000 1.051 42 V CB -0.629 30.944 31.823 -0.418 0.000 0.658 42 V HN 0.384 nan 8.190 nan 0.000 0.455 43 W N 0.362 121.588 121.300 -0.124 0.000 2.436 43 W HA 0.013 4.673 4.660 -0.000 0.000 0.284 43 W C 2.612 179.044 176.519 -0.145 0.000 1.225 43 W CA 1.017 58.298 57.345 -0.107 0.000 1.271 43 W CB -0.906 28.518 29.460 -0.060 0.000 1.114 43 W HN 0.243 nan 8.180 nan 0.000 0.559 44 R N 0.894 121.379 120.500 -0.025 0.000 2.103 44 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 44 R C 1.807 178.076 176.300 -0.051 0.000 1.142 44 R CA 2.217 58.262 56.100 -0.091 0.000 0.960 44 R CB -0.593 29.608 30.300 -0.166 0.000 0.858 44 R HN 0.010 nan 8.270 nan 0.000 0.439 45 V N 1.397 121.269 119.914 -0.070 0.000 2.323 45 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 45 V C 2.448 178.507 176.094 -0.058 0.000 1.041 45 V CA 1.912 64.160 62.300 -0.087 0.000 1.025 45 V CB -0.532 31.208 31.823 -0.137 0.000 0.656 45 V HN 0.445 nan 8.190 nan 0.000 0.451 46 Q N -0.311 119.483 119.800 -0.011 0.000 2.084 46 Q HA -0.288 4.052 4.340 -0.000 0.000 0.202 46 Q C 2.284 178.296 176.000 0.019 0.000 0.978 46 Q CA 2.165 57.976 55.803 0.014 0.000 0.844 46 Q CB -0.452 28.335 28.738 0.082 0.000 0.898 46 Q HN 0.707 nan 8.270 nan 0.000 0.426 47 M N 0.317 119.938 119.600 0.036 0.000 2.202 47 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 47 M C 1.685 178.012 176.300 0.046 0.000 1.063 47 M CA 1.707 57.029 55.300 0.037 0.000 1.097 47 M CB -0.175 32.449 32.600 0.040 0.000 1.382 47 M HN 0.129 nan 8.290 nan 0.000 0.413 48 I N -0.289 120.299 120.570 0.030 0.000 2.193 48 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 48 I C 2.335 178.511 176.117 0.099 0.000 1.084 48 I CA 1.030 62.375 61.300 0.074 0.000 1.365 48 I CB -0.506 37.495 38.000 0.001 0.000 1.064 48 I HN 0.445 nan 8.210 nan 0.000 0.410 49 L N 1.230 122.414 121.223 -0.066 0.000 2.129 49 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 49 L C 2.476 179.386 176.870 0.068 0.000 1.087 49 L CA 2.054 56.819 54.840 -0.125 0.000 0.757 49 L CB -0.556 41.433 42.059 -0.117 0.000 0.896 49 L HN 0.205 nan 8.230 nan 0.000 0.434 50 A N -0.075 122.794 122.820 0.082 0.000 1.851 50 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 50 A C 2.292 179.952 177.584 0.125 0.000 1.195 50 A CA 2.149 54.236 52.037 0.084 0.000 0.622 50 A CB -0.650 18.381 19.000 0.051 0.000 0.831 50 A HN 0.529 nan 8.150 nan 0.000 0.444 51 K N -1.363 119.127 120.400 0.150 0.000 2.173 51 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 51 K C 1.637 178.256 176.600 0.032 0.000 1.046 51 K CA 1.801 58.132 56.287 0.073 0.000 0.929 51 K CB -0.449 32.070 32.500 0.032 0.000 0.720 51 K HN 0.509 nan 8.250 nan 0.000 0.453 52 F N 0.657 120.576 119.950 -0.052 0.000 2.098 52 F HA -0.066 4.461 4.527 0.000 0.000 0.294 52 F C 2.654 178.430 175.800 -0.040 0.000 1.107 52 F CA 1.123 59.091 58.000 -0.054 0.000 1.234 52 F CB -0.589 38.378 39.000 -0.056 0.000 1.002 52 F HN -0.070 nan 8.300 nan 0.000 0.472 53 R N 0.601 121.212 120.500 0.184 0.000 2.092 53 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 53 R C 2.128 178.454 176.300 0.042 0.000 1.119 53 R CA 1.122 57.276 56.100 0.089 0.000 0.970 53 R CB -0.055 30.285 30.300 0.067 0.000 0.864 53 R HN -0.060 nan 8.270 nan 0.000 0.440 54 K N 0.093 120.514 120.400 0.035 0.000 2.209 54 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 54 K C 1.739 178.330 176.600 -0.015 0.000 1.048 54 K CA 1.347 57.638 56.287 0.006 0.000 0.940 54 K CB -0.083 32.418 32.500 0.002 0.000 0.729 54 K HN 0.313 nan 8.250 nan 0.000 0.451 55 A N 0.482 123.283 122.820 -0.031 0.000 2.081 55 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 55 A C 2.231 179.786 177.584 -0.048 0.000 1.158 55 A CA 1.184 53.182 52.037 -0.065 0.000 0.724 55 A CB -0.139 18.783 19.000 -0.129 0.000 0.826 55 A HN 0.230 nan 8.150 nan 0.000 0.463 56 A N 0.212 123.021 122.820 -0.019 0.000 1.872 56 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 56 A C 2.202 179.778 177.584 -0.013 0.000 1.187 56 A CA 1.456 53.487 52.037 -0.010 0.000 0.614 56 A CB -0.484 18.528 19.000 0.020 0.000 0.826 56 A HN 0.495 nan 8.150 nan 0.000 0.442 57 R N 0.012 120.509 120.500 -0.005 0.000 2.083 57 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 57 R C 2.226 178.517 176.300 -0.015 0.000 1.137 57 R CA 1.931 58.027 56.100 -0.008 0.000 0.951 57 R CB -0.381 29.918 30.300 -0.003 0.000 0.851 57 R HN 0.703 nan 8.270 nan 0.000 0.434 58 E N 0.383 120.571 120.200 -0.019 0.000 2.130 58 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 58 E C 1.862 178.447 176.600 -0.025 0.000 0.998 58 E CA 1.546 57.932 56.400 -0.023 0.000 0.806 58 E CB -0.069 29.613 29.700 -0.031 0.000 0.738 58 E HN 0.479 nan 8.360 nan 0.000 0.459 59 L N 0.209 121.414 121.223 -0.030 0.000 2.209 59 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 59 L C 2.468 179.323 176.870 -0.025 0.000 1.094 59 L CA 0.040 54.861 54.840 -0.031 0.000 0.790 59 L CB -0.231 41.803 42.059 -0.043 0.000 0.932 59 L HN 0.254 nan 8.230 nan 0.000 0.447 60 L N 0.232 121.442 121.223 -0.023 0.000 2.265 60 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 60 L C 2.149 179.008 176.870 -0.018 0.000 1.117 60 L CA 1.629 56.456 54.840 -0.022 0.000 0.782 60 L CB -1.241 40.805 42.059 -0.021 0.000 0.914 60 L HN 0.325 nan 8.230 nan 0.000 0.441 61 T N -0.186 114.359 114.554 -0.016 0.000 3.163 61 T HA 0.067 4.418 4.350 -0.000 0.000 0.260 61 T C 0.953 175.646 174.700 -0.011 0.000 1.156 61 T CA 0.262 62.354 62.100 -0.013 0.000 1.072 61 T CB -0.266 68.595 68.868 -0.012 0.000 0.937 61 T HN 0.080 nan 8.240 nan 0.000 0.528 62 L N 0.184 121.400 121.223 -0.012 0.000 2.304 62 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 62 L C 0.428 177.293 176.870 -0.009 0.000 1.010 62 L CA -1.309 53.525 54.840 -0.009 0.000 0.813 62 L CB 0.794 42.849 42.059 -0.007 0.000 1.315 62 L HN -0.011 nan 8.230 nan 0.000 0.445 63 D N 1.741 122.138 120.400 -0.006 0.000 2.399 63 D HA 0.041 4.681 4.640 -0.000 0.000 0.241 63 D C -1.606 174.691 176.300 -0.006 0.000 1.133 63 D CA -1.139 52.858 54.000 -0.006 0.000 0.890 63 D CB 1.722 42.520 40.800 -0.003 0.000 1.201 63 D HN 0.299 nan 8.370 nan 0.000 0.432 64 P HA -0.090 nan 4.420 nan 0.000 0.225 64 P C 0.100 177.398 177.300 -0.003 0.000 1.148 64 P CA 1.039 64.133 63.100 -0.010 0.000 0.779 64 P CB 0.278 31.970 31.700 -0.013 0.000 0.780 65 K N -0.008 120.392 120.400 0.001 0.000 2.593 65 K HA 0.180 4.500 4.320 -0.000 0.000 0.208 65 K C -0.236 176.370 176.600 0.011 0.000 1.051 65 K CA -0.349 55.942 56.287 0.006 0.000 1.111 65 K CB 0.104 32.606 32.500 0.004 0.000 0.849 65 K HN 0.032 nan 8.250 nan 0.000 0.479 66 D N 1.662 122.069 120.400 0.012 0.000 2.383 66 D HA 0.034 4.674 4.640 -0.000 0.000 0.252 66 D C -1.643 174.676 176.300 0.032 0.000 1.166 66 D CA -1.992 52.017 54.000 0.017 0.000 0.879 66 D CB 1.270 42.078 40.800 0.012 0.000 1.164 66 D HN -0.109 nan 8.370 nan 0.000 0.462 67 P HA -0.226 nan 4.420 nan 0.000 0.217 67 P C 1.189 178.544 177.300 0.091 0.000 1.151 67 P CA 1.021 64.150 63.100 0.048 0.000 0.849 67 P CB 0.198 31.915 31.700 0.028 0.000 0.787 68 R N -0.202 120.344 120.500 0.076 0.000 2.075 68 R HA -0.146 4.194 4.340 -0.000 0.000 0.230 68 R C 2.463 178.807 176.300 0.073 0.000 1.140 68 R CA 1.664 57.819 56.100 0.091 0.000 0.928 68 R CB -0.583 29.745 30.300 0.047 0.000 0.834 68 R HN -0.020 nan 8.270 nan 0.000 0.429 69 R N 0.715 121.235 120.500 0.033 0.000 2.097 69 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 69 R C 2.459 178.770 176.300 0.020 0.000 1.135 69 R CA 2.160 58.263 56.100 0.005 0.000 0.934 69 R CB -0.669 29.630 30.300 -0.001 0.000 0.846 69 R HN 0.292 nan 8.270 nan 0.000 0.431 70 L N -0.147 121.107 121.223 0.050 0.000 2.103 70 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 70 L C 2.500 179.450 176.870 0.133 0.000 1.080 70 L CA 1.652 56.535 54.840 0.072 0.000 0.764 70 L CB -0.601 41.503 42.059 0.076 0.000 0.890 70 L HN 0.286 nan 8.230 nan 0.000 0.435 71 F N 0.335 120.278 119.950 -0.011 0.000 2.243 71 F HA 0.001 4.528 4.527 0.000 0.000 0.287 71 F C 2.445 178.237 175.800 -0.013 0.000 1.067 71 F CA 1.074 59.069 58.000 -0.009 0.000 1.304 71 F CB -0.213 38.782 39.000 -0.009 0.000 1.087 71 F HN -0.051 nan 8.300 nan 0.000 0.513 72 E N -0.043 119.940 120.200 -0.361 0.000 2.152 72 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 72 E C 2.380 178.817 176.600 -0.272 0.000 0.983 72 E CA 0.780 56.910 56.400 -0.449 0.000 0.818 72 E CB -0.553 28.999 29.700 -0.247 0.000 0.758 72 E HN 0.556 nan 8.360 nan 0.000 0.467 73 G N 1.507 110.216 108.800 -0.151 0.000 2.453 73 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.215 73 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.215 73 G C 1.763 176.604 174.900 -0.098 0.000 1.201 73 G CA 1.405 46.445 45.100 -0.101 0.000 0.784 73 G HN 0.389 nan 8.290 nan 0.000 0.545 74 S N 1.713 117.365 115.700 -0.080 0.000 2.359 74 S HA -0.059 4.411 4.470 -0.000 0.000 0.223 74 S C 2.652 177.208 174.600 -0.073 0.000 1.039 74 S CA 1.888 60.060 58.200 -0.047 0.000 1.042 74 S CB -0.878 62.328 63.200 0.011 0.000 0.915 74 S HN 0.724 nan 8.310 nan 0.000 0.439 75 A N 1.655 124.373 122.820 -0.170 0.000 1.978 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 75 A C 2.233 179.736 177.584 -0.136 0.000 1.170 75 A CA 1.625 53.555 52.037 -0.179 0.000 0.636 75 A CB -0.828 17.943 19.000 -0.381 0.000 0.810 75 A HN 0.524 nan 8.150 nan 0.000 0.448 76 L N -0.371 120.758 121.223 -0.156 0.000 2.056 76 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 76 L C 2.260 179.105 176.870 -0.043 0.000 1.078 76 L CA 1.606 56.365 54.840 -0.135 0.000 0.749 76 L CB -0.444 41.527 42.059 -0.146 0.000 0.901 76 L HN 0.395 nan 8.230 nan 0.000 0.433 77 L N -0.402 120.805 121.223 -0.027 0.000 2.017 77 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 77 L C 2.810 179.713 176.870 0.056 0.000 1.073 77 L CA 1.764 56.607 54.840 0.005 0.000 0.745 77 L CB -0.699 41.343 42.059 -0.029 0.000 0.894 77 L HN 0.373 nan 8.230 nan 0.000 0.432 78 R N 0.759 121.299 120.500 0.066 0.000 2.133 78 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 78 R C 2.282 178.702 176.300 0.200 0.000 1.151 78 R CA 1.739 57.932 56.100 0.156 0.000 0.971 78 R CB -0.168 30.198 30.300 0.110 0.000 0.866 78 R HN 0.318 nan 8.270 nan 0.000 0.447 79 R N -0.608 119.965 120.500 0.121 0.000 2.119 79 R HA -0.011 4.329 4.340 -0.000 0.000 0.222 79 R C 2.156 178.578 176.300 0.203 0.000 1.088 79 R CA 1.302 57.482 56.100 0.133 0.000 0.984 79 R CB -0.171 30.123 30.300 -0.009 0.000 0.884 79 R HN 0.186 nan 8.270 nan 0.000 0.447 80 M N -0.507 119.211 119.600 0.196 0.000 2.374 80 M HA -0.060 4.420 4.480 -0.000 0.000 0.264 80 M C 1.322 177.806 176.300 0.307 0.000 1.067 80 M CA 1.208 56.637 55.300 0.215 0.000 1.103 80 M CB -0.017 32.672 32.600 0.148 0.000 1.402 80 M HN 0.029 nan 8.290 nan 0.000 0.444 81 F N 0.257 120.281 119.950 0.123 0.000 2.179 81 F HA 0.018 4.545 4.527 -0.000 0.000 0.292 81 F C 1.951 177.828 175.800 0.128 0.000 1.089 81 F CA 1.223 59.286 58.000 0.105 0.000 1.295 81 F CB -0.494 38.553 39.000 0.078 0.000 1.041 81 F HN 0.028 nan 8.300 nan 0.000 0.487 82 K N -1.126 119.466 120.400 0.320 0.000 2.211 82 K HA -0.204 4.116 4.320 -0.000 0.000 0.204 82 K C 1.354 178.049 176.600 0.158 0.000 1.047 82 K CA 1.407 57.803 56.287 0.183 0.000 0.935 82 K CB -0.271 32.378 32.500 0.248 0.000 0.728 82 K HN 0.276 nan 8.250 nan 0.000 0.452 83 Y N -0.029 120.321 120.300 0.084 0.000 2.458 83 Y HA 0.201 4.751 4.550 -0.000 0.000 0.256 83 Y C 0.901 176.841 175.900 0.066 0.000 1.159 83 Y CA -0.199 57.937 58.100 0.060 0.000 1.261 83 Y CB 0.458 38.950 38.460 0.054 0.000 1.119 83 Y HN 0.102 nan 8.280 nan 0.000 0.524 84 G N 1.451 110.398 108.800 0.246 0.000 2.363 84 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.286 84 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.286 84 G C 0.426 175.419 174.900 0.155 0.000 0.975 84 G CA 0.652 45.877 45.100 0.209 0.000 1.309 84 G HN 0.507 nan 8.290 nan 0.000 0.491 85 L N -0.782 120.532 121.223 0.152 0.000 2.609 85 L HA 0.434 4.774 4.340 -0.000 0.000 0.230 85 L C 1.189 178.081 176.870 0.035 0.000 1.064 85 L CA 0.272 55.147 54.840 0.058 0.000 0.873 85 L CB 0.209 42.277 42.059 0.016 0.000 1.139 85 L HN 0.327 nan 8.230 nan 0.000 0.490 86 L N -0.432 120.829 121.223 0.063 0.000 2.362 86 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 86 L C -0.015 176.859 176.870 0.007 0.000 1.002 86 L CA -0.542 54.292 54.840 -0.010 0.000 0.818 86 L CB 2.213 44.245 42.059 -0.046 0.000 1.298 86 L HN -0.021 nan 8.230 nan 0.000 0.420 87 S N -0.190 115.497 115.700 -0.022 0.000 2.610 87 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 87 S C 0.718 175.267 174.600 -0.086 0.000 1.274 87 S CA -0.779 57.452 58.200 0.051 0.000 1.023 87 S CB 1.638 64.862 63.200 0.040 0.000 0.962 87 S HN 0.651 nan 8.310 nan 0.000 0.523 88 E N 1.397 121.630 120.200 0.055 0.000 2.217 88 E HA -0.284 4.066 4.350 -0.000 0.000 0.219 88 E C 0.981 177.524 176.600 -0.095 0.000 1.070 88 E CA 2.194 58.576 56.400 -0.030 0.000 0.889 88 E CB -0.493 29.358 29.700 0.252 0.000 0.768 88 E HN 0.822 nan 8.360 nan 0.000 0.465 89 Q N 0.267 120.058 119.800 -0.015 0.000 2.404 89 Q HA 0.110 4.450 4.340 -0.000 0.000 0.272 89 Q C -0.389 175.631 176.000 0.034 0.000 0.939 89 Q CA 0.162 55.970 55.803 0.009 0.000 0.945 89 Q CB 0.192 28.947 28.738 0.029 0.000 1.195 89 Q HN 0.295 nan 8.270 nan 0.000 0.415 90 E N -0.019 120.188 120.200 0.011 0.000 3.918 90 E HA 0.117 4.467 4.350 -0.000 0.000 0.183 90 E C 0.364 177.056 176.600 0.153 0.000 1.021 90 E CA -0.191 56.315 56.400 0.175 0.000 1.431 90 E CB 0.580 30.273 29.700 -0.012 0.000 1.140 90 E HN 0.181 nan 8.360 nan 0.000 0.435 91 R N 1.153 121.670 120.500 0.027 0.000 2.177 91 R HA -0.078 4.262 4.340 -0.000 0.000 0.221 91 R C 0.866 177.150 176.300 -0.027 0.000 1.110 91 R CA 0.988 57.064 56.100 -0.039 0.000 0.875 91 R CB -0.883 29.388 30.300 -0.048 0.000 0.810 91 R HN 0.004 nan 8.270 nan 0.000 0.437 92 K N 2.035 122.388 120.400 -0.080 0.000 2.456 92 K HA -0.202 4.118 4.320 -0.000 0.000 0.254 92 K C 1.385 177.905 176.600 -0.133 0.000 1.032 92 K CA 0.366 56.561 56.287 -0.154 0.000 1.133 92 K CB -0.196 32.128 32.500 -0.293 0.000 0.755 92 K HN 0.287 nan 8.250 nan 0.000 0.469 93 L N 3.049 124.216 121.223 -0.093 0.000 2.043 93 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 93 L C 1.673 178.516 176.870 -0.045 0.000 1.075 93 L CA 1.935 56.745 54.840 -0.051 0.000 0.752 93 L CB -0.275 41.756 42.059 -0.048 0.000 0.891 93 L HN 0.860 nan 8.230 nan 0.000 0.432 94 D N -0.997 119.334 120.400 -0.115 0.000 2.254 94 D HA -0.260 4.380 4.640 -0.000 0.000 0.201 94 D C 1.795 178.100 176.300 0.010 0.000 0.998 94 D CA 1.457 55.395 54.000 -0.103 0.000 0.885 94 D CB 0.075 40.750 40.800 -0.209 0.000 0.915 94 D HN 0.381 nan 8.370 nan 0.000 0.460 95 Y N 0.043 120.334 120.300 -0.015 0.000 2.457 95 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 95 Y C 2.434 178.328 175.900 -0.010 0.000 1.125 95 Y CA -0.195 57.895 58.100 -0.016 0.000 1.254 95 Y CB -0.604 37.839 38.460 -0.028 0.000 1.012 95 Y HN -0.143 nan 8.280 nan 0.000 0.555 96 V N 0.233 120.238 119.914 0.152 0.000 2.453 96 V HA -0.318 3.802 4.120 -0.000 0.000 0.252 96 V C 2.208 178.355 176.094 0.088 0.000 1.068 96 V CA 1.628 63.992 62.300 0.107 0.000 1.070 96 V CB -0.838 31.039 31.823 0.091 0.000 0.664 96 V HN 0.334 nan 8.190 nan 0.000 0.461 97 L N 0.530 121.804 121.223 0.086 0.000 2.023 97 L HA 0.099 4.439 4.340 -0.000 0.000 0.205 97 L C 2.131 179.032 176.870 0.052 0.000 1.073 97 L CA 1.350 56.228 54.840 0.063 0.000 0.745 97 L CB -1.169 40.923 42.059 0.054 0.000 0.900 97 L HN 0.432 nan 8.230 nan 0.000 0.435 98 G N 2.046 110.890 108.800 0.073 0.000 3.100 98 G HA2 0.209 4.169 3.960 -0.000 0.000 0.246 98 G HA3 0.209 4.169 3.960 -0.000 0.000 0.246 98 G C 0.125 175.028 174.900 0.006 0.000 0.898 98 G CA -0.090 45.036 45.100 0.043 0.000 1.934 98 G HN 0.108 nan 8.290 nan 0.000 0.600 99 L N 1.657 122.877 121.223 -0.005 0.000 2.295 99 L HA 0.244 4.584 4.340 -0.000 0.000 0.281 99 L C 0.240 177.086 176.870 -0.042 0.000 1.018 99 L CA -0.703 54.114 54.840 -0.038 0.000 0.841 99 L CB 1.321 43.339 42.059 -0.069 0.000 1.218 99 L HN 0.030 nan 8.230 nan 0.000 0.424 100 T N 2.947 117.485 114.554 -0.027 0.000 2.916 100 T HA 0.136 4.486 4.350 -0.000 0.000 0.303 100 T C 1.671 176.349 174.700 -0.037 0.000 1.025 100 T CA -0.138 61.963 62.100 0.002 0.000 1.142 100 T CB 1.478 70.388 68.868 0.069 0.000 0.947 100 T HN 0.409 nan 8.240 nan 0.000 0.544 101 I N 1.233 121.783 120.570 -0.033 0.000 2.614 101 I HA -0.154 4.016 4.170 -0.000 0.000 0.258 101 I C 2.445 178.496 176.117 -0.110 0.000 1.189 101 I CA 1.092 62.336 61.300 -0.093 0.000 1.462 101 I CB -0.322 37.625 38.000 -0.089 0.000 1.092 101 I HN 0.763 nan 8.210 nan 0.000 0.442 102 H N 1.390 120.388 119.070 -0.119 0.000 2.421 102 H HA -0.177 4.379 4.556 0.000 0.000 0.298 102 H C 2.103 177.443 175.328 0.019 0.000 1.087 102 H CA 1.770 57.777 56.048 -0.068 0.000 1.330 102 H CB 0.020 29.815 29.762 0.055 0.000 1.388 102 H HN 0.157 nan 8.280 nan 0.000 0.526 103 K N -0.465 119.794 120.400 -0.235 0.000 2.062 103 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 103 K C 1.994 178.508 176.600 -0.143 0.000 1.051 103 K CA 1.002 57.144 56.287 -0.241 0.000 0.941 103 K CB -0.127 32.285 32.500 -0.147 0.000 0.719 103 K HN 0.313 nan 8.250 nan 0.000 0.440 104 L N 0.866 122.003 121.223 -0.143 0.000 2.291 104 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 104 L C 1.779 178.578 176.870 -0.118 0.000 1.120 104 L CA 1.372 56.130 54.840 -0.136 0.000 0.799 104 L CB -0.123 41.816 42.059 -0.201 0.000 0.925 104 L HN 0.243 nan 8.230 nan 0.000 0.446 105 M N -1.052 118.445 119.600 -0.172 0.000 2.288 105 M HA -0.109 4.371 4.480 -0.000 0.000 0.266 105 M C 2.011 178.360 176.300 0.081 0.000 1.072 105 M CA 1.084 56.246 55.300 -0.230 0.000 1.132 105 M CB -0.367 31.727 32.600 -0.843 0.000 1.386 105 M HN 0.389 nan 8.290 nan 0.000 0.432 106 E N 0.536 120.841 120.200 0.175 0.000 2.338 106 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 106 E C 0.673 177.349 176.600 0.127 0.000 1.007 106 E CA 0.543 57.088 56.400 0.241 0.000 0.849 106 E CB 0.347 30.110 29.700 0.105 0.000 0.774 106 E HN 0.171 nan 8.360 nan 0.000 0.506 107 R N 1.363 121.911 120.500 0.079 0.000 3.782 107 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 107 R C -0.390 175.969 176.300 0.098 0.000 1.539 107 R CA 0.036 56.182 56.100 0.077 0.000 1.345 107 R CB -0.081 30.261 30.300 0.071 0.000 1.408 107 R HN 0.095 nan 8.270 nan 0.000 0.654 108 R N -0.428 120.141 120.500 0.115 0.000 2.787 108 R HA 0.264 4.604 4.340 -0.000 0.000 0.271 108 R C 1.179 177.561 176.300 0.137 0.000 0.993 108 R CA -0.912 55.264 56.100 0.128 0.000 0.993 108 R CB 1.134 31.499 30.300 0.108 0.000 1.155 108 R HN -0.031 nan 8.270 nan 0.000 0.486 109 L N 1.469 122.794 121.223 0.169 0.000 2.187 109 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 109 L C 2.132 179.031 176.870 0.049 0.000 1.100 109 L CA 1.785 56.681 54.840 0.094 0.000 0.765 109 L CB -0.162 41.941 42.059 0.075 0.000 0.904 109 L HN 0.585 nan 8.230 nan 0.000 0.437 110 Q N -0.680 119.161 119.800 0.068 0.000 1.941 110 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 110 Q C 2.186 178.237 176.000 0.086 0.000 0.982 110 Q CA 2.427 58.261 55.803 0.052 0.000 0.839 110 Q CB -0.742 28.023 28.738 0.044 0.000 0.904 110 Q HN 0.472 nan 8.270 nan 0.000 0.427 111 T N 1.609 116.236 114.554 0.122 0.000 2.822 111 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 111 T C 1.743 176.527 174.700 0.140 0.000 1.064 111 T CA 1.073 63.262 62.100 0.148 0.000 1.131 111 T CB 0.045 69.039 68.868 0.210 0.000 0.858 111 T HN 0.087 nan 8.240 nan 0.000 0.483 112 R N 0.451 121.009 120.500 0.096 0.000 2.057 112 R HA 0.130 4.470 4.340 -0.000 0.000 0.224 112 R C 2.613 178.930 176.300 0.029 0.000 1.136 112 R CA 0.580 56.711 56.100 0.053 0.000 0.968 112 R CB -1.153 29.166 30.300 0.032 0.000 0.863 112 R HN 0.320 nan 8.270 nan 0.000 0.433 113 V N 1.514 121.442 119.914 0.023 0.000 2.380 113 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 113 V C 2.120 178.246 176.094 0.053 0.000 1.063 113 V CA 1.921 64.217 62.300 -0.006 0.000 1.055 113 V CB -0.666 31.134 31.823 -0.038 0.000 0.657 113 V HN 0.177 nan 8.190 nan 0.000 0.455 114 F N 1.274 121.207 119.950 -0.027 0.000 2.128 114 F HA -0.040 4.487 4.527 0.000 0.000 0.295 114 F C 2.153 177.945 175.800 -0.012 0.000 1.100 114 F CA 1.560 59.553 58.000 -0.010 0.000 1.260 114 F CB -0.288 38.695 39.000 -0.028 0.000 1.009 114 F HN -0.059 nan 8.300 nan 0.000 0.476 115 K N 0.737 121.011 120.400 -0.209 0.000 2.589 115 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 115 K C 0.698 177.164 176.600 -0.224 0.000 1.029 115 K CA 0.347 56.442 56.287 -0.320 0.000 1.031 115 K CB -0.292 32.159 32.500 -0.081 0.000 0.821 115 K HN 0.374 nan 8.250 nan 0.000 0.502 116 L N 0.996 122.114 121.223 -0.174 0.000 3.062 116 L HA 0.129 4.469 4.340 -0.000 0.000 0.255 116 L C -0.155 176.652 176.870 -0.105 0.000 1.274 116 L CA -0.284 54.491 54.840 -0.108 0.000 1.047 116 L CB -0.125 41.895 42.059 -0.064 0.000 1.402 116 L HN 0.198 nan 8.230 nan 0.000 0.550 117 N N 0.280 118.868 118.700 -0.187 0.000 2.620 117 N HA -0.257 4.483 4.740 -0.000 0.000 0.247 117 N C 1.038 176.531 175.510 -0.028 0.000 1.183 117 N CA 0.929 53.895 53.050 -0.141 0.000 0.768 117 N CB -0.687 37.743 38.487 -0.094 0.000 1.158 117 N HN 0.286 nan 8.380 nan 0.000 0.569 118 L N -0.472 120.748 121.223 -0.005 0.000 2.650 118 L HA 0.304 4.644 4.340 -0.000 0.000 0.235 118 L C 0.781 177.744 176.870 0.155 0.000 1.149 118 L CA 0.687 55.573 54.840 0.077 0.000 0.887 118 L CB -0.216 41.840 42.059 -0.005 0.000 1.021 118 L HN 0.300 nan 8.230 nan 0.000 0.441 119 A N -1.761 121.172 122.820 0.189 0.000 2.610 119 A HA 0.440 4.760 4.320 -0.000 0.000 0.291 119 A C 0.327 178.107 177.584 0.327 0.000 1.086 119 A CA -0.576 51.717 52.037 0.428 0.000 0.677 119 A CB 0.508 19.764 19.000 0.427 0.000 1.278 119 A HN -0.024 nan 8.150 nan 0.000 0.414 120 N N -0.054 118.780 118.700 0.223 0.000 2.422 120 N HA 0.098 4.838 4.740 -0.000 0.000 0.181 120 N C 0.243 175.891 175.510 0.229 0.000 1.080 120 N CA 1.364 54.422 53.050 0.014 0.000 0.893 120 N CB 0.638 38.912 38.487 -0.355 0.000 0.973 120 N HN 0.657 nan 8.380 nan 0.000 0.456 121 S N -1.282 114.653 115.700 0.391 0.000 2.636 121 S HA 0.374 4.844 4.470 -0.000 0.000 0.268 121 S C 0.559 175.119 174.600 -0.066 0.000 1.159 121 S CA -0.634 57.684 58.200 0.197 0.000 0.815 121 S CB 0.200 63.475 63.200 0.126 0.000 1.130 121 S HN -0.047 nan 8.310 nan 0.000 0.471 122 I N 1.886 122.072 120.570 -0.640 0.000 2.614 122 I HA -0.058 4.112 4.170 -0.000 0.000 0.258 122 I C 1.938 177.835 176.117 -0.367 0.000 1.189 122 I CA 0.843 61.723 61.300 -0.700 0.000 1.462 122 I CB -0.308 37.226 38.000 -0.777 0.000 1.092 122 I HN 0.610 nan 8.210 nan 0.000 0.442 123 H N -1.152 117.842 119.070 -0.126 0.000 2.379 123 H HA -0.041 4.515 4.556 0.000 0.000 0.308 123 H C 2.131 177.470 175.328 0.018 0.000 1.047 123 H CA 1.177 57.198 56.048 -0.044 0.000 1.371 123 H CB -0.322 29.420 29.762 -0.034 0.000 1.449 123 H HN 0.290 nan 8.280 nan 0.000 0.564 124 H N 1.223 120.360 119.070 0.113 0.000 2.267 124 H HA -0.197 4.359 4.556 -0.000 0.000 0.291 124 H C 2.540 177.905 175.328 0.062 0.000 1.094 124 H CA 2.391 58.489 56.048 0.084 0.000 1.227 124 H CB -0.295 29.529 29.762 0.102 0.000 1.351 124 H HN 0.154 nan 8.280 nan 0.000 0.483 125 S N -0.316 115.392 115.700 0.013 0.000 2.380 125 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 125 S C 2.329 176.869 174.600 -0.100 0.000 1.043 125 S CA 1.486 59.647 58.200 -0.066 0.000 1.038 125 S CB -0.244 62.992 63.200 0.060 0.000 0.872 125 S HN 0.429 nan 8.310 nan 0.000 0.456 126 R N 0.415 120.880 120.500 -0.058 0.000 2.117 126 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 126 R C 2.238 178.499 176.300 -0.064 0.000 1.143 126 R CA 1.701 57.772 56.100 -0.050 0.000 0.968 126 R CB -1.186 29.101 30.300 -0.022 0.000 0.863 126 R HN 0.547 nan 8.270 nan 0.000 0.444 127 V N 0.354 120.217 119.914 -0.086 0.000 2.788 127 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 127 V C 2.449 178.435 176.094 -0.179 0.000 1.068 127 V CA 0.864 63.101 62.300 -0.106 0.000 1.090 127 V CB -0.547 31.221 31.823 -0.090 0.000 0.710 127 V HN 0.110 nan 8.190 nan 0.000 0.467 128 L N 0.874 121.961 121.223 -0.227 0.000 1.948 128 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 128 L C 2.578 179.354 176.870 -0.157 0.000 1.074 128 L CA 1.736 56.426 54.840 -0.249 0.000 0.753 128 L CB -0.743 41.173 42.059 -0.238 0.000 0.888 128 L HN 0.356 nan 8.230 nan 0.000 0.432 129 I N -1.637 118.859 120.570 -0.123 0.000 2.908 129 I HA -0.229 3.941 4.170 -0.000 0.000 0.271 129 I C 2.245 178.322 176.117 -0.068 0.000 1.275 129 I CA 1.475 62.719 61.300 -0.095 0.000 1.446 129 I CB -1.128 36.819 38.000 -0.087 0.000 1.092 129 I HN 0.370 nan 8.210 nan 0.000 0.482 130 R N 1.475 121.926 120.500 -0.081 0.000 2.064 130 R HA 0.073 4.413 4.340 -0.000 0.000 0.221 130 R C 1.876 178.139 176.300 -0.063 0.000 1.136 130 R CA 0.916 56.978 56.100 -0.062 0.000 0.980 130 R CB -0.330 29.929 30.300 -0.068 0.000 0.876 130 R HN 0.638 nan 8.270 nan 0.000 0.437 131 Q N 1.099 120.824 119.800 -0.124 0.000 2.452 131 Q HA 0.051 4.391 4.340 -0.000 0.000 0.214 131 Q C -0.074 175.962 176.000 0.059 0.000 0.966 131 Q CA 0.209 55.943 55.803 -0.114 0.000 0.964 131 Q CB 0.080 28.592 28.738 -0.375 0.000 0.992 131 Q HN 0.256 nan 8.270 nan 0.000 0.517 132 R N -1.278 119.253 120.500 0.050 0.000 3.785 132 R HA -0.188 4.152 4.340 -0.000 0.000 0.476 132 R C 0.426 176.812 176.300 0.143 0.000 0.905 132 R CA 1.228 57.377 56.100 0.082 0.000 1.412 132 R CB -2.060 28.293 30.300 0.090 0.000 2.077 132 R HN 0.362 nan 8.270 nan 0.000 0.504 133 H N 0.201 119.256 119.070 -0.026 0.000 2.553 133 H HA 0.052 4.608 4.556 0.000 0.000 0.292 133 H C 0.356 175.582 175.328 -0.171 0.000 1.069 133 H CA 1.380 57.421 56.048 -0.011 0.000 1.203 133 H CB -0.184 29.579 29.762 0.002 0.000 1.346 133 H HN 0.294 nan 8.280 nan 0.000 0.608 134 I N 0.185 120.713 120.570 -0.070 0.000 2.548 134 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 134 I C -0.296 175.731 176.117 -0.149 0.000 1.103 134 I CA -0.669 60.509 61.300 -0.205 0.000 1.049 134 I CB 2.366 40.206 38.000 -0.267 0.000 1.232 134 I HN -0.165 nan 8.210 nan 0.000 0.429 135 K N 4.790 125.109 120.400 -0.134 0.000 2.164 135 K HA 0.821 5.141 4.320 -0.000 0.000 0.258 135 K C -1.340 175.167 176.600 -0.155 0.000 0.951 135 K CA -0.653 55.566 56.287 -0.112 0.000 0.844 135 K CB 2.567 35.038 32.500 -0.048 0.000 1.099 135 K HN 0.296 nan 8.250 nan 0.000 0.435 136 V N 2.003 121.806 119.914 -0.186 0.000 2.876 136 V HA 0.515 4.635 4.120 -0.000 0.000 0.312 136 V C 0.510 176.532 176.094 -0.120 0.000 1.085 136 V CA -0.067 62.107 62.300 -0.210 0.000 0.945 136 V CB 1.386 32.953 31.823 -0.427 0.000 1.017 136 V HN 1.136 nan 8.190 nan 0.000 0.428 137 G N 3.870 112.626 108.800 -0.074 0.000 2.582 137 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.288 137 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.288 137 G C 0.482 175.367 174.900 -0.024 0.000 1.247 137 G CA 0.781 45.864 45.100 -0.029 0.000 0.972 137 G HN 0.742 nan 8.290 nan 0.000 0.557 138 K N 0.687 121.082 120.400 -0.008 0.000 2.404 138 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 138 K C 0.804 177.401 176.600 -0.005 0.000 1.023 138 K CA 0.413 56.697 56.287 -0.005 0.000 1.094 138 K CB 0.157 32.659 32.500 0.003 0.000 0.841 138 K HN 0.433 nan 8.250 nan 0.000 0.523 139 N N 0.564 119.259 118.700 -0.008 0.000 2.525 139 N HA 0.267 5.007 4.740 -0.000 0.000 0.288 139 N C -1.457 174.032 175.510 -0.034 0.000 1.242 139 N CA -0.871 52.175 53.050 -0.007 0.000 0.905 139 N CB 0.963 39.460 38.487 0.016 0.000 1.258 139 N HN -0.114 nan 8.380 nan 0.000 0.551 140 L N 1.054 122.261 121.223 -0.027 0.000 2.309 140 L HA 0.663 5.003 4.340 -0.000 0.000 0.282 140 L C -1.404 175.429 176.870 -0.061 0.000 1.036 140 L CA -0.583 54.229 54.840 -0.047 0.000 0.806 140 L CB 1.346 43.394 42.059 -0.018 0.000 1.220 140 L HN 0.285 nan 8.230 nan 0.000 0.429 141 V N 6.120 125.960 119.914 -0.124 0.000 2.384 141 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 141 V C 0.550 176.598 176.094 -0.077 0.000 1.020 141 V CA -0.438 61.784 62.300 -0.131 0.000 0.850 141 V CB 1.121 32.719 31.823 -0.375 0.000 0.987 141 V HN 0.982 nan 8.190 nan 0.000 0.436 142 N N 3.968 122.659 118.700 -0.014 0.000 2.482 142 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 142 N C 0.402 175.919 175.510 0.011 0.000 1.039 142 N CA 0.483 53.531 53.050 -0.004 0.000 0.884 142 N CB 0.692 39.186 38.487 0.012 0.000 1.113 142 N HN 0.416 nan 8.380 nan 0.000 0.440 143 V N 5.135 125.079 119.914 0.050 0.000 2.403 143 V HA 0.124 4.244 4.120 -0.000 0.000 0.265 143 V C -1.104 175.041 176.094 0.084 0.000 1.034 143 V CA -0.811 61.532 62.300 0.071 0.000 1.036 143 V CB 1.088 32.974 31.823 0.105 0.000 1.032 143 V HN 0.283 nan 8.190 nan 0.000 0.478 144 P HA -0.103 nan 4.420 nan 0.000 0.220 144 P C 0.674 178.021 177.300 0.079 0.000 1.144 144 P CA 0.870 63.995 63.100 0.042 0.000 0.800 144 P CB 0.311 32.018 31.700 0.011 0.000 0.772 145 S N 0.091 115.840 115.700 0.082 0.000 3.700 145 S HA 0.279 4.749 4.470 -0.000 0.000 0.192 145 S C -0.274 174.398 174.600 0.119 0.000 1.430 145 S CA -0.560 57.685 58.200 0.075 0.000 0.999 145 S CB -1.177 62.038 63.200 0.024 0.000 1.411 145 S HN 0.018 nan 8.310 nan 0.000 0.491 146 F N 2.014 121.969 119.950 0.009 0.000 2.397 146 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 146 F C 0.104 175.924 175.800 0.032 0.000 1.090 146 F CA -1.152 56.857 58.000 0.015 0.000 1.065 146 F CB 0.946 39.943 39.000 -0.006 0.000 1.184 146 F HN 0.173 nan 8.300 nan 0.000 0.499 147 M N 6.435 125.783 119.600 -0.420 0.000 2.495 147 M HA 0.290 4.770 4.480 -0.000 0.000 0.346 147 M C -1.148 175.017 176.300 -0.224 0.000 1.251 147 M CA -0.508 54.715 55.300 -0.128 0.000 1.249 147 M CB -0.015 32.652 32.600 0.112 0.000 1.229 147 M HN 0.252 nan 8.290 nan 0.000 0.450 148 V N 5.627 125.626 119.914 0.142 0.000 2.452 148 V HA -0.023 4.097 4.120 -0.000 0.000 0.286 148 V C 0.808 176.841 176.094 -0.101 0.000 0.995 148 V CA 0.432 62.848 62.300 0.195 0.000 1.116 148 V CB -0.846 31.077 31.823 0.166 0.000 0.954 148 V HN 0.579 nan 8.190 nan 0.000 0.473 149 R N 3.511 123.889 120.500 -0.205 0.000 2.410 149 R HA 0.265 4.605 4.340 -0.000 0.000 0.288 149 R C 1.388 177.599 176.300 -0.149 0.000 1.051 149 R CA -0.451 55.428 56.100 -0.368 0.000 1.021 149 R CB 0.691 30.710 30.300 -0.467 0.000 1.032 149 R HN 0.659 nan 8.270 nan 0.000 0.481 150 T N 2.248 116.729 114.554 -0.121 0.000 2.536 150 T HA -0.259 4.091 4.350 -0.000 0.000 0.263 150 T C 1.528 176.179 174.700 -0.082 0.000 1.115 150 T CA 2.277 64.327 62.100 -0.083 0.000 1.180 150 T CB -0.402 68.404 68.868 -0.103 0.000 0.864 150 T HN 0.830 nan 8.240 nan 0.000 0.419 151 D N 1.518 121.862 120.400 -0.093 0.000 2.157 151 D HA -0.168 4.472 4.640 -0.000 0.000 0.191 151 D C 1.988 178.257 176.300 -0.052 0.000 1.004 151 D CA 2.087 56.043 54.000 -0.073 0.000 0.854 151 D CB -0.665 40.096 40.800 -0.065 0.000 0.936 151 D HN 0.577 nan 8.370 nan 0.000 0.446 152 S N -0.798 114.875 115.700 -0.045 0.000 2.634 152 S HA 0.028 4.498 4.470 -0.000 0.000 0.221 152 S C 1.439 176.017 174.600 -0.036 0.000 0.952 152 S CA -0.050 58.131 58.200 -0.031 0.000 0.930 152 S CB 0.079 63.273 63.200 -0.011 0.000 0.780 152 S HN 0.346 nan 8.310 nan 0.000 0.498 153 E N 1.523 121.701 120.200 -0.038 0.000 2.515 153 E HA -0.088 4.262 4.350 -0.000 0.000 0.201 153 E C 1.366 177.943 176.600 -0.039 0.000 1.071 153 E CA 0.580 56.958 56.400 -0.036 0.000 0.880 153 E CB 0.015 29.697 29.700 -0.030 0.000 0.828 153 E HN 0.728 nan 8.360 nan 0.000 0.540 154 K N 0.002 120.380 120.400 -0.037 0.000 2.044 154 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 154 K C 1.285 177.866 176.600 -0.032 0.000 1.045 154 K CA 0.885 57.154 56.287 -0.031 0.000 0.951 154 K CB -0.066 32.419 32.500 -0.026 0.000 0.738 154 K HN -0.025 nan 8.250 nan 0.000 0.443 155 S N 2.429 118.107 115.700 -0.037 0.000 3.829 155 S HA 0.220 4.690 4.470 -0.000 0.000 0.250 155 S C 0.057 174.617 174.600 -0.067 0.000 1.263 155 S CA -0.358 57.817 58.200 -0.041 0.000 0.955 155 S CB -1.194 61.982 63.200 -0.039 0.000 1.611 155 S HN 0.237 nan 8.310 nan 0.000 0.483 156 I N 1.281 121.814 120.570 -0.061 0.000 2.649 156 I HA 0.486 4.656 4.170 -0.000 0.000 0.275 156 I C -0.642 175.425 176.117 -0.084 0.000 1.153 156 I CA -0.415 60.824 61.300 -0.102 0.000 1.069 156 I CB 0.845 38.771 38.000 -0.123 0.000 1.227 156 I HN 0.303 nan 8.210 nan 0.000 0.505 157 D N 3.489 123.861 120.400 -0.047 0.000 3.035 157 D HA 0.541 5.181 4.640 -0.000 0.000 0.248 157 D C -1.076 175.262 176.300 0.064 0.000 1.260 157 D CA -0.073 53.995 54.000 0.113 0.000 1.058 157 D CB 1.591 42.544 40.800 0.256 0.000 1.262 157 D HN 0.084 nan 8.370 nan 0.000 0.633 158 F N 0.798 120.714 119.950 -0.056 0.000 2.691 158 F HA 0.565 5.092 4.527 -0.000 0.000 0.371 158 F C 0.069 175.825 175.800 -0.073 0.000 1.159 158 F CA -1.742 56.213 58.000 -0.074 0.000 1.174 158 F CB 0.628 39.559 39.000 -0.116 0.000 1.419 158 F HN 0.086 nan 8.300 nan 0.000 0.514 159 A N 2.094 124.978 122.820 0.106 0.000 2.376 159 A HA 0.510 4.830 4.320 -0.000 0.000 0.298 159 A C 1.045 178.643 177.584 0.022 0.000 1.271 159 A CA 0.496 52.560 52.037 0.045 0.000 0.926 159 A CB -0.245 18.770 19.000 0.024 0.000 1.141 159 A HN 1.751 nan 8.150 nan 0.000 0.539 160 S N 1.093 116.793 115.700 0.001 0.000 3.450 160 S HA -0.161 4.309 4.470 -0.000 0.000 0.288 160 S C 0.194 174.783 174.600 -0.017 0.000 1.256 160 S CA 1.093 59.286 58.200 -0.011 0.000 0.910 160 S CB -2.795 60.404 63.200 -0.002 0.000 1.090 160 S HN 1.445 nan 8.310 nan 0.000 0.630 161 T N 1.724 116.259 114.554 -0.031 0.000 2.928 161 T HA 0.620 4.970 4.350 -0.000 0.000 0.284 161 T C 1.446 176.058 174.700 -0.146 0.000 1.008 161 T CA -0.122 61.926 62.100 -0.086 0.000 1.057 161 T CB 1.610 70.404 68.868 -0.125 0.000 1.018 161 T HN 0.288 nan 8.240 nan 0.000 0.493 162 S N 2.250 117.858 115.700 -0.154 0.000 2.421 162 S HA -0.094 4.376 4.470 -0.000 0.000 0.239 162 S C -0.796 173.709 174.600 -0.158 0.000 1.054 162 S CA 1.228 59.360 58.200 -0.114 0.000 1.035 162 S CB -0.853 62.325 63.200 -0.035 0.000 0.840 162 S HN 0.715 nan 8.310 nan 0.000 0.475 163 P HA 0.429 nan 4.420 nan 0.000 0.227 163 P C 0.193 177.206 177.300 -0.477 0.000 1.801 163 P CA 0.205 63.109 63.100 -0.327 0.000 0.971 163 P CB 0.242 31.755 31.700 -0.313 0.000 1.653 164 L N -3.096 117.956 121.223 -0.286 0.000 1.517 164 L HA 0.180 4.520 4.340 -0.000 0.000 0.157 164 L C 1.326 178.121 176.870 -0.126 0.000 1.307 164 L CA 0.812 55.513 54.840 -0.232 0.000 1.278 164 L CB -0.780 41.128 42.059 -0.251 0.000 2.582 164 L HN 0.047 nan 8.230 nan 0.000 0.484 165 G N -0.106 108.634 108.800 -0.101 0.000 3.056 165 G HA2 0.403 4.363 3.960 -0.000 0.000 0.175 165 G HA3 0.403 4.363 3.960 -0.000 0.000 0.175 165 G C 0.446 175.312 174.900 -0.055 0.000 1.894 165 G CA 0.430 45.493 45.100 -0.061 0.000 0.910 165 G HN 0.496 nan 8.290 nan 0.000 0.462 166 G N -0.165 108.610 108.800 -0.042 0.000 3.598 166 G HA2 0.552 4.512 3.960 -0.000 0.000 0.320 166 G HA3 0.552 4.512 3.960 -0.000 0.000 0.320 166 G C 0.238 175.125 174.900 -0.021 0.000 1.560 166 G CA 0.325 45.406 45.100 -0.031 0.000 0.904 166 G HN 0.688 nan 8.290 nan 0.000 0.489 167 G N 0.891 109.676 108.800 -0.025 0.000 2.690 167 G HA2 0.479 4.439 3.960 -0.000 0.000 0.239 167 G HA3 0.479 4.439 3.960 -0.000 0.000 0.239 167 G C 0.637 175.539 174.900 0.003 0.000 1.233 167 G CA -0.164 44.932 45.100 -0.006 0.000 0.847 167 G HN 1.357 nan 8.290 nan 0.000 0.588 168 R N -0.414 120.095 120.500 0.016 0.000 2.618 168 R HA 0.024 4.364 4.340 -0.000 0.000 0.057 168 R C -0.050 176.263 176.300 0.021 0.000 0.513 168 R CA -0.315 55.794 56.100 0.015 0.000 0.756 168 R CB -0.827 29.478 30.300 0.009 0.000 0.845 168 R HN 0.428 nan 8.270 nan 0.000 0.605 169 E N 0.900 121.119 120.200 0.031 0.000 2.038 169 E HA 0.071 4.421 4.350 -0.000 0.000 0.190 169 E C 1.760 178.377 176.600 0.027 0.000 0.967 169 E CA 1.619 58.038 56.400 0.033 0.000 0.816 169 E CB -0.045 29.683 29.700 0.046 0.000 0.784 169 E HN 0.445 nan 8.360 nan 0.000 0.456 170 G N 0.927 109.745 108.800 0.031 0.000 2.551 170 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 170 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 170 G C 1.627 176.540 174.900 0.021 0.000 1.137 170 G CA -0.044 45.071 45.100 0.025 0.000 0.798 170 G HN 0.055 nan 8.290 nan 0.000 0.536 171 R N 0.120 120.632 120.500 0.021 0.000 2.061 171 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 171 R C 2.799 179.106 176.300 0.012 0.000 1.140 171 R CA 1.778 57.887 56.100 0.015 0.000 0.940 171 R CB -0.959 29.349 30.300 0.013 0.000 0.839 171 R HN 0.203 nan 8.270 nan 0.000 0.429 172 T N 1.773 116.334 114.554 0.012 0.000 2.580 172 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 172 T C 1.627 176.333 174.700 0.009 0.000 1.063 172 T CA 1.844 63.950 62.100 0.009 0.000 1.170 172 T CB -0.258 68.616 68.868 0.010 0.000 0.863 172 T HN 0.298 nan 8.240 nan 0.000 0.418 173 K N 0.422 120.829 120.400 0.011 0.000 2.293 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 173 K C 2.410 179.015 176.600 0.009 0.000 1.045 173 K CA 1.028 57.321 56.287 0.010 0.000 0.933 173 K CB -0.083 32.424 32.500 0.011 0.000 0.736 173 K HN 0.052 nan 8.250 nan 0.000 0.463 174 R N 1.547 122.053 120.500 0.009 0.000 2.046 174 R HA 0.013 4.353 4.340 -0.000 0.000 0.223 174 R C 1.683 177.987 176.300 0.006 0.000 1.179 174 R CA 1.535 57.639 56.100 0.008 0.000 0.952 174 R CB -0.112 30.194 30.300 0.010 0.000 0.843 174 R HN -0.095 nan 8.270 nan 0.000 0.439 175 K N 0.568 120.972 120.400 0.006 0.000 2.211 175 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 175 K C 1.800 178.402 176.600 0.004 0.000 1.047 175 K CA 1.385 57.674 56.287 0.004 0.000 0.935 175 K CB -0.146 32.356 32.500 0.004 0.000 0.728 175 K HN 0.185 nan 8.250 nan 0.000 0.452 176 N N 0.692 119.395 118.700 0.004 0.000 2.120 176 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 176 N C 1.679 177.191 175.510 0.003 0.000 1.024 176 N CA 1.583 54.636 53.050 0.003 0.000 0.852 176 N CB -0.168 38.322 38.487 0.004 0.000 1.003 176 N HN 0.247 nan 8.380 nan 0.000 0.424 177 A N 1.279 124.101 122.820 0.004 0.000 2.016 177 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 177 A C 2.064 179.650 177.584 0.003 0.000 1.162 177 A CA 0.703 52.742 52.037 0.003 0.000 0.662 177 A CB -0.174 18.828 19.000 0.004 0.000 0.812 177 A HN 0.188 nan 8.150 nan 0.000 0.450 178 K N 0.568 120.970 120.400 0.003 0.000 2.077 178 K HA -0.183 4.137 4.320 -0.000 0.000 0.213 178 K C 0.677 177.278 176.600 0.002 0.000 1.051 178 K CA 1.289 57.578 56.287 0.002 0.000 0.929 178 K CB -0.300 32.201 32.500 0.002 0.000 0.715 178 K HN 0.312 nan 8.250 nan 0.000 0.451 179 K N 0.000 120.401 120.400 0.002 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.288 56.287 0.001 0.000 0.838 179 K CB 0.000 32.501 32.500 0.001 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543