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 2arj_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGERVT LNcKASQNVR NNIAWYQQKP GQSPKLLIYY DATA SEQUENCE ASYRYTGVPD RFTGDGFGTD FTLAINSVQA DDAAFYYcQR IYNSPYTFGA DATA SEQUENCE GTKLELIRAD AAPTVSIFPP SMEQLTSGGA SVVcFVNNFY PRDISVKWKI DATA SEQUENCE DGSEQRDGVL DSVTDQDSKD STYSMSSTLS LTKVEYERHN LYTcEVVHKT DATA SEQUENCE SSSPVVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.293 176.300 -0.011 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 2 I N 0.815 121.385 120.570 -0.001 0.000 7.874 2 I HA -0.216 3.954 4.170 0.001 0.000 0.126 2 I C -1.305 174.814 176.117 0.003 0.000 1.833 2 I CA 0.323 61.624 61.300 0.002 0.000 2.070 2 I CB -0.281 37.712 38.000 -0.010 0.000 3.702 2 I HN 0.401 nan 8.210 nan 0.000 0.179 3 V N 8.201 128.125 119.914 0.017 0.000 2.607 3 V HA 0.502 4.623 4.120 0.001 0.000 0.289 3 V C 0.626 176.739 176.094 0.032 0.000 1.053 3 V CA -0.629 61.686 62.300 0.025 0.000 0.996 3 V CB 1.623 33.466 31.823 0.033 0.000 0.995 3 V HN 0.484 nan 8.190 nan 0.000 0.476 4 M N 3.585 123.206 119.600 0.034 0.000 2.072 4 M HA 0.391 4.871 4.480 0.001 0.000 0.331 4 M C -0.315 176.023 176.300 0.063 0.000 1.004 4 M CA -0.182 55.139 55.300 0.035 0.000 0.952 4 M CB 1.055 33.660 32.600 0.008 0.000 1.511 4 M HN 0.595 nan 8.290 nan 0.000 0.422 5 T N 3.639 118.239 114.554 0.076 0.000 2.772 5 T HA 0.463 4.814 4.350 0.001 0.000 0.288 5 T C -0.085 174.682 174.700 0.112 0.000 0.994 5 T CA -0.506 61.648 62.100 0.091 0.000 0.951 5 T CB 1.320 70.239 68.868 0.084 0.000 0.933 5 T HN 0.481 nan 8.240 nan 0.000 0.447 6 Q N 2.209 122.082 119.800 0.121 0.000 2.307 6 Q HA 0.588 4.928 4.340 0.001 0.000 0.262 6 Q C -0.521 175.561 176.000 0.138 0.000 0.961 6 Q CA -0.684 55.210 55.803 0.151 0.000 0.882 6 Q CB 1.448 30.284 28.738 0.164 0.000 1.264 6 Q HN 0.773 nan 8.270 nan 0.000 0.446 7 S N 2.352 118.139 115.700 0.145 0.000 2.536 7 S HA 0.736 5.207 4.470 0.001 0.000 0.298 7 S C -2.565 172.098 174.600 0.105 0.000 1.083 7 S CA -1.540 56.726 58.200 0.109 0.000 0.995 7 S CB 1.850 65.105 63.200 0.091 0.000 1.058 7 S HN 0.350 nan 8.310 nan 0.000 0.488 8 P HA 0.353 nan 4.420 nan 0.000 0.293 8 P C 0.847 178.185 177.300 0.063 0.000 1.304 8 P CA -0.589 62.547 63.100 0.059 0.000 0.767 8 P CB 0.767 32.490 31.700 0.038 0.000 1.247 9 S N -0.800 114.934 115.700 0.056 0.000 2.368 9 S HA -0.038 4.432 4.470 0.001 0.000 0.225 9 S C 0.867 175.487 174.600 0.033 0.000 1.030 9 S CA 1.572 59.808 58.200 0.059 0.000 0.999 9 S CB -0.554 62.681 63.200 0.059 0.000 0.844 9 S HN 0.783 nan 8.310 nan 0.000 0.459 10 S N -1.204 114.505 115.700 0.014 0.000 2.565 10 S HA 0.688 5.159 4.470 0.001 0.000 0.269 10 S C -1.437 173.156 174.600 -0.010 0.000 1.153 10 S CA -1.032 57.156 58.200 -0.020 0.000 0.835 10 S CB 1.389 64.571 63.200 -0.030 0.000 1.122 10 S HN 0.221 nan 8.310 nan 0.000 0.462 11 L N 1.169 122.379 121.223 -0.022 0.000 2.431 11 L HA 0.852 5.192 4.340 0.001 0.000 0.266 11 L C -0.366 176.503 176.870 -0.001 0.000 0.978 11 L CA -0.793 54.038 54.840 -0.014 0.000 0.822 11 L CB 2.209 44.249 42.059 -0.032 0.000 1.310 11 L HN 1.059 nan 8.230 nan 0.000 0.409 12 A N 3.033 125.862 122.820 0.014 0.000 2.304 12 A HA 0.854 5.174 4.320 0.001 0.000 0.323 12 A C -1.047 176.547 177.584 0.017 0.000 1.195 12 A CA -0.487 51.572 52.037 0.037 0.000 0.826 12 A CB 1.712 20.752 19.000 0.067 0.000 1.184 12 A HN 0.466 nan 8.150 nan 0.000 0.496 13 V N 1.472 121.391 119.914 0.008 0.000 3.202 13 V HA 0.765 4.886 4.120 0.001 0.000 0.306 13 V C -0.390 175.689 176.094 -0.024 0.000 1.283 13 V CA -0.330 61.959 62.300 -0.018 0.000 1.065 13 V CB 2.648 34.444 31.823 -0.044 0.000 1.079 13 V HN 0.968 nan 8.190 nan 0.000 0.448 14 S N 1.426 117.103 115.700 -0.039 0.000 2.536 14 S HA 0.761 5.231 4.470 0.001 0.000 0.298 14 S C -0.143 174.422 174.600 -0.060 0.000 1.083 14 S CA 0.064 58.235 58.200 -0.048 0.000 0.995 14 S CB 1.556 64.733 63.200 -0.038 0.000 1.058 14 S HN 1.485 nan 8.310 nan 0.000 0.488 15 A N 1.716 124.496 122.820 -0.067 0.000 2.540 15 A HA 0.415 4.736 4.320 0.001 0.000 0.268 15 A C 1.425 178.973 177.584 -0.061 0.000 1.061 15 A CA 0.895 52.892 52.037 -0.065 0.000 0.821 15 A CB -1.430 17.531 19.000 -0.065 0.000 0.970 15 A HN 1.801 nan 8.150 nan 0.000 0.524 16 G N 1.950 110.709 108.800 -0.069 0.000 2.192 16 G HA2 -0.140 3.821 3.960 0.001 0.000 0.193 16 G HA3 -0.140 3.821 3.960 0.001 0.000 0.193 16 G C -0.093 174.764 174.900 -0.072 0.000 0.999 16 G CA 0.165 45.224 45.100 -0.068 0.000 0.659 16 G HN 0.780 nan 8.290 nan 0.000 0.503 17 E N 0.076 120.231 120.200 -0.076 0.000 2.250 17 E HA 0.506 4.856 4.350 0.001 0.000 0.269 17 E C 0.426 176.967 176.600 -0.098 0.000 1.018 17 E CA -0.929 55.426 56.400 -0.075 0.000 0.873 17 E CB 1.429 31.091 29.700 -0.062 0.000 1.134 17 E HN 0.291 nan 8.360 nan 0.000 0.403 18 R N 1.217 121.660 120.500 -0.095 0.000 2.543 18 R HA 0.211 4.552 4.340 0.001 0.000 0.277 18 R C -0.666 175.564 176.300 -0.117 0.000 1.074 18 R CA -0.227 55.804 56.100 -0.114 0.000 1.076 18 R CB 0.396 30.637 30.300 -0.098 0.000 0.993 18 R HN 0.318 nan 8.270 nan 0.000 0.459 19 V N 0.220 120.044 119.914 -0.150 0.000 3.040 19 V HA 0.626 4.746 4.120 0.001 0.000 0.312 19 V C -0.561 175.433 176.094 -0.167 0.000 1.115 19 V CA -0.900 61.312 62.300 -0.148 0.000 0.998 19 V CB 2.166 33.887 31.823 -0.169 0.000 1.042 19 V HN 0.769 nan 8.190 nan 0.000 0.433 20 T N 3.355 117.825 114.554 -0.140 0.000 2.928 20 T HA 0.663 5.013 4.350 0.001 0.000 0.296 20 T C -0.819 173.813 174.700 -0.114 0.000 1.000 20 T CA -0.305 61.711 62.100 -0.140 0.000 0.989 20 T CB 1.134 69.946 68.868 -0.094 0.000 1.005 20 T HN 0.631 nan 8.240 nan 0.000 0.442 21 L N 3.767 124.899 121.223 -0.152 0.000 2.329 21 L HA 0.603 4.944 4.340 0.001 0.000 0.279 21 L C 0.046 176.966 176.870 0.082 0.000 1.014 21 L CA -1.145 53.670 54.840 -0.041 0.000 0.814 21 L CB 1.301 43.318 42.059 -0.070 0.000 1.257 21 L HN 0.470 nan 8.230 nan 0.000 0.424 22 N N 1.212 120.030 118.700 0.197 0.000 2.466 22 N HA 0.512 5.252 4.740 0.001 0.000 0.294 22 N C -1.140 174.615 175.510 0.409 0.000 1.129 22 N CA -0.370 52.842 53.050 0.271 0.000 0.931 22 N CB 2.271 40.855 38.487 0.162 0.000 1.193 22 N HN 0.535 nan 8.380 nan 0.000 0.500 23 c N 1.040 119.900 118.600 0.433 0.000 2.642 23 c HA 0.490 5.060 4.570 0.001 0.000 0.344 23 c C -1.284 173.008 174.090 0.337 0.000 1.110 23 c CA -0.733 55.796 56.329 0.333 0.000 1.298 23 c CB -0.015 42.621 42.510 0.210 0.000 1.827 23 c HN 0.666 nan 8.230 nan 0.000 0.467 24 K N 3.953 124.490 120.400 0.227 0.000 2.426 24 K HA 0.727 5.047 4.320 0.001 0.000 0.254 24 K C -0.588 176.113 176.600 0.169 0.000 0.936 24 K CA -0.126 56.287 56.287 0.209 0.000 0.801 24 K CB 1.985 34.566 32.500 0.135 0.000 1.139 24 K HN 0.810 nan 8.250 nan 0.000 0.424 25 A N 1.468 124.413 122.820 0.209 0.000 2.290 25 A HA 0.226 4.547 4.320 0.001 0.000 0.310 25 A C 1.199 178.845 177.584 0.103 0.000 1.202 25 A CA -0.364 51.758 52.037 0.140 0.000 0.837 25 A CB 0.721 19.826 19.000 0.175 0.000 1.139 25 A HN 0.873 nan 8.150 nan 0.000 0.509 26 S N 1.910 117.651 115.700 0.068 0.000 2.420 26 S HA -0.187 4.283 4.470 0.001 0.000 0.237 26 S C 0.702 175.332 174.600 0.050 0.000 1.023 26 S CA 1.634 59.865 58.200 0.052 0.000 0.991 26 S CB -0.575 62.648 63.200 0.037 0.000 0.792 26 S HN 0.911 nan 8.310 nan 0.000 0.488 27 Q N 0.065 119.898 119.800 0.055 0.000 2.496 27 Q HA 0.495 4.835 4.340 0.001 0.000 0.286 27 Q C -0.928 175.113 176.000 0.068 0.000 1.103 27 Q CA -1.217 54.616 55.803 0.051 0.000 0.813 27 Q CB 0.601 29.361 28.738 0.036 0.000 1.444 27 Q HN 0.123 nan 8.270 nan 0.000 0.443 28 N N 0.617 119.351 118.700 0.056 0.000 2.513 28 N HA 0.096 4.836 4.740 0.001 0.000 0.268 28 N C -0.152 175.384 175.510 0.044 0.000 1.180 28 N CA 0.305 53.388 53.050 0.054 0.000 0.948 28 N CB 1.361 39.874 38.487 0.042 0.000 1.083 28 N HN 0.636 nan 8.380 nan 0.000 0.455 29 V N 0.700 120.637 119.914 0.038 0.000 3.265 29 V HA 0.304 4.424 4.120 0.001 0.000 0.346 29 V C 0.760 176.790 176.094 -0.107 0.000 1.447 29 V CA -0.472 61.832 62.300 0.006 0.000 1.179 29 V CB -0.644 31.192 31.823 0.022 0.000 1.103 29 V HN 0.862 nan 8.190 nan 0.000 0.530 30 R N 2.215 122.518 120.500 -0.329 0.000 3.869 30 R HA -0.336 4.004 4.340 0.001 0.000 0.424 30 R C 0.831 176.681 176.300 -0.750 0.000 0.241 30 R CA 2.305 57.747 56.100 -1.097 0.000 1.351 30 R CB -1.577 28.328 30.300 -0.660 0.000 0.979 30 R HN 0.849 nan 8.270 nan 0.000 0.572 31 N N 1.321 119.768 118.700 -0.422 0.000 2.328 31 N HA 0.109 4.849 4.740 0.001 0.000 0.247 31 N C -0.508 175.060 175.510 0.096 0.000 1.165 31 N CA -0.412 52.672 53.050 0.056 0.000 0.873 31 N CB 0.221 38.884 38.487 0.295 0.000 1.125 31 N HN 0.241 nan 8.380 nan 0.000 0.513 32 N N 1.355 120.054 118.700 -0.002 0.000 3.254 32 N HA 0.162 4.902 4.740 0.001 0.000 0.308 32 N C -1.107 174.341 175.510 -0.104 0.000 1.281 32 N CA 0.217 53.298 53.050 0.051 0.000 1.212 32 N CB 0.264 38.808 38.487 0.096 0.000 1.478 32 N HN 0.393 nan 8.380 nan 0.000 0.548 33 I N 0.207 120.682 120.570 -0.159 0.000 2.689 33 I HA 0.518 4.689 4.170 0.001 0.000 0.299 33 I C -0.619 175.374 176.117 -0.207 0.000 1.059 33 I CA -0.811 60.287 61.300 -0.337 0.000 1.055 33 I CB 2.081 39.642 38.000 -0.732 0.000 1.243 33 I HN 0.095 nan 8.210 nan 0.000 0.425 34 A N 4.669 127.323 122.820 -0.277 0.000 2.401 34 A HA 0.785 5.105 4.320 0.001 0.000 0.310 34 A C -2.047 175.324 177.584 -0.355 0.000 1.075 34 A CA -0.423 51.455 52.037 -0.265 0.000 0.746 34 A CB 0.736 19.545 19.000 -0.317 0.000 1.277 34 A HN 0.625 nan 8.150 nan 0.000 0.425 35 W N 0.606 121.736 121.300 -0.283 0.000 2.573 35 W HA 0.673 5.333 4.660 0.001 0.000 0.326 35 W C -1.042 175.303 176.519 -0.290 0.000 1.049 35 W CA 0.212 57.491 57.345 -0.111 0.000 1.220 35 W CB 1.418 30.901 29.460 0.037 0.000 1.373 35 W HN 0.609 nan 8.180 nan 0.000 0.507 36 Y N 1.069 121.623 120.300 0.425 0.000 2.536 36 Y HA 0.389 4.940 4.550 0.001 0.000 0.347 36 Y C -0.053 176.010 175.900 0.271 0.000 1.000 36 Y CA -1.387 56.884 58.100 0.285 0.000 1.051 36 Y CB 2.049 40.649 38.460 0.233 0.000 1.259 36 Y HN 0.270 nan 8.280 nan 0.000 0.468 37 Q N 2.470 122.411 119.800 0.235 0.000 2.337 37 Q HA 0.402 4.742 4.340 0.001 0.000 0.266 37 Q C -1.599 174.400 176.000 -0.001 0.000 1.023 37 Q CA -0.813 54.937 55.803 -0.088 0.000 0.829 37 Q CB 2.046 30.674 28.738 -0.184 0.000 1.306 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 3.154 122.943 119.800 -0.018 0.000 2.292 38 Q HA 0.308 4.649 4.340 0.001 0.000 0.270 38 Q C -1.340 174.700 176.000 0.067 0.000 1.024 38 Q CA -0.828 55.011 55.803 0.061 0.000 0.768 38 Q CB 1.425 30.251 28.738 0.147 0.000 1.250 38 Q HN 0.461 nan 8.270 nan 0.000 0.447 39 K N 4.325 124.751 120.400 0.044 0.000 2.234 39 K HA 0.406 4.726 4.320 0.001 0.000 0.282 39 K C -2.481 174.150 176.600 0.052 0.000 1.039 39 K CA -2.082 54.248 56.287 0.072 0.000 0.928 39 K CB 0.660 33.186 32.500 0.045 0.000 1.039 39 K HN 0.434 nan 8.250 nan 0.000 0.470 40 P HA -0.116 nan 4.420 nan 0.000 0.264 40 P C 0.791 178.092 177.300 0.001 0.000 1.179 40 P CA 0.852 63.959 63.100 0.011 0.000 0.763 40 P CB 0.236 31.961 31.700 0.042 0.000 0.806 41 G N 0.842 109.627 108.800 -0.024 0.000 2.162 41 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 41 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 41 G C -0.038 174.847 174.900 -0.025 0.000 0.976 41 G CA 0.038 45.124 45.100 -0.022 0.000 0.655 41 G HN 0.637 nan 8.290 nan 0.000 0.533 42 Q N -0.388 119.394 119.800 -0.030 0.000 2.451 42 Q HA 0.613 4.953 4.340 0.001 0.000 0.281 42 Q C -0.294 175.677 176.000 -0.049 0.000 1.099 42 Q CA -0.639 55.147 55.803 -0.028 0.000 0.806 42 Q CB 1.858 30.589 28.738 -0.011 0.000 1.419 42 Q HN 0.211 nan 8.270 nan 0.000 0.427 43 S N 2.298 117.969 115.700 -0.050 0.000 2.572 43 S HA 0.217 4.687 4.470 0.001 0.000 0.279 43 S C -2.267 172.299 174.600 -0.055 0.000 1.341 43 S CA -0.840 57.318 58.200 -0.071 0.000 1.043 43 S CB 0.022 63.186 63.200 -0.059 0.000 0.887 43 S HN 0.333 nan 8.310 nan 0.000 0.516 44 P HA 0.161 nan 4.420 nan 0.000 0.266 44 P C -0.703 176.628 177.300 0.051 0.000 1.193 44 P CA 0.062 63.144 63.100 -0.030 0.000 0.770 44 P CB 0.371 31.974 31.700 -0.162 0.000 0.836 45 K N 1.729 122.200 120.400 0.119 0.000 2.376 45 K HA 0.395 4.715 4.320 0.001 0.000 0.257 45 K C -0.746 175.953 176.600 0.165 0.000 0.939 45 K CA -0.959 55.394 56.287 0.109 0.000 0.809 45 K CB 1.050 33.581 32.500 0.050 0.000 1.121 45 K HN 0.283 nan 8.250 nan 0.000 0.425 46 L N 4.969 126.252 121.223 0.099 0.000 2.410 46 L HA 0.134 4.474 4.340 0.001 0.000 0.273 46 L C -0.151 176.680 176.870 -0.064 0.000 1.152 46 L CA 0.635 55.410 54.840 -0.108 0.000 0.855 46 L CB 0.226 42.076 42.059 -0.347 0.000 1.129 46 L HN 0.803 nan 8.230 nan 0.000 0.463 47 L N 4.846 126.026 121.223 -0.072 0.000 2.453 47 L HA 0.366 4.706 4.340 0.001 0.000 0.190 47 L C 0.244 177.164 176.870 0.084 0.000 1.093 47 L CA 0.161 54.988 54.840 -0.022 0.000 0.834 47 L CB 0.142 42.178 42.059 -0.039 0.000 1.090 47 L HN 0.493 nan 8.230 nan 0.000 0.489 48 I N -0.555 120.069 120.570 0.090 0.000 2.619 48 I HA 0.246 4.417 4.170 0.001 0.000 0.292 48 I C -1.372 174.825 176.117 0.133 0.000 1.100 48 I CA -0.775 60.606 61.300 0.136 0.000 1.043 48 I CB 2.425 40.498 38.000 0.122 0.000 1.239 48 I HN -0.022 nan 8.210 nan 0.000 0.420 49 Y N 3.713 124.044 120.300 0.052 0.000 2.536 49 Y HA 0.604 5.154 4.550 0.001 0.000 0.347 49 Y C -0.633 175.348 175.900 0.136 0.000 1.000 49 Y CA -1.765 56.282 58.100 -0.089 0.000 1.051 49 Y CB 0.466 38.755 38.460 -0.285 0.000 1.259 49 Y HN 0.527 nan 8.280 nan 0.000 0.468 50 Y N 1.534 121.991 120.300 0.261 0.000 3.305 50 Y HA -0.180 4.370 4.550 0.001 0.000 0.212 50 Y C 1.318 177.321 175.900 0.173 0.000 1.248 50 Y CA 1.324 59.558 58.100 0.224 0.000 1.359 50 Y CB -1.911 36.754 38.460 0.341 0.000 1.407 50 Y HN 1.409 nan 8.280 nan 0.000 0.572 51 A N -1.648 121.308 122.820 0.227 0.000 2.617 51 A HA -0.381 3.940 4.320 0.001 0.000 0.236 51 A C 1.781 179.452 177.584 0.145 0.000 0.551 51 A CA 2.862 55.051 52.037 0.254 0.000 1.144 51 A CB -2.096 17.122 19.000 0.363 0.000 1.384 51 A HN 1.740 nan 8.150 nan 0.000 0.694 52 S N -2.346 113.308 115.700 -0.077 0.000 2.733 52 S HA 0.551 5.022 4.470 0.001 0.000 0.247 52 S C -0.014 174.283 174.600 -0.506 0.000 1.043 52 S CA 0.317 58.335 58.200 -0.304 0.000 1.066 52 S CB 0.126 63.084 63.200 -0.403 0.000 1.045 52 S HN 0.837 nan 8.310 nan 0.000 0.586 53 Y N 2.739 122.904 120.300 -0.225 0.000 2.330 53 Y HA 0.589 5.139 4.550 0.001 0.000 0.336 53 Y C 0.367 176.021 175.900 -0.410 0.000 1.036 53 Y CA -1.104 56.733 58.100 -0.438 0.000 1.125 53 Y CB 0.934 38.887 38.460 -0.845 0.000 1.194 53 Y HN 0.196 nan 8.280 nan 0.000 0.469 54 R N 3.578 124.085 120.500 0.011 0.000 2.265 54 R HA 0.229 4.569 4.340 0.001 0.000 0.314 54 R C -1.157 175.323 176.300 0.301 0.000 1.053 54 R CA -0.458 55.720 56.100 0.129 0.000 0.931 54 R CB 0.341 30.707 30.300 0.111 0.000 1.024 54 R HN 0.815 nan 8.270 nan 0.000 0.457 55 Y N 3.808 124.260 120.300 0.254 0.000 2.497 55 Y HA -0.007 4.543 4.550 0.001 0.000 0.334 55 Y C 0.398 176.387 175.900 0.148 0.000 1.199 55 Y CA 0.111 58.383 58.100 0.286 0.000 1.425 55 Y CB 0.775 39.336 38.460 0.168 0.000 1.291 55 Y HN 0.815 nan 8.280 nan 0.000 0.562 56 T N 2.126 116.376 114.554 -0.507 0.000 2.891 56 T HA 0.268 4.619 4.350 0.001 0.000 0.296 56 T C 1.122 175.644 174.700 -0.297 0.000 1.025 56 T CA 0.417 62.282 62.100 -0.393 0.000 1.149 56 T CB 0.353 68.944 68.868 -0.461 0.000 1.007 56 T HN 1.355 nan 8.240 nan 0.000 0.528 57 G N 1.722 110.459 108.800 -0.106 0.000 2.284 57 G HA2 -0.259 3.701 3.960 0.001 0.000 0.230 57 G HA3 -0.259 3.701 3.960 0.001 0.000 0.230 57 G C 0.166 175.079 174.900 0.021 0.000 1.021 57 G CA -0.223 44.857 45.100 -0.033 0.000 0.619 57 G HN 1.125 nan 8.290 nan 0.000 0.510 58 V N 3.804 123.741 119.914 0.038 0.000 2.585 58 V HA 0.365 4.485 4.120 0.001 0.000 0.296 58 V C -0.988 175.177 176.094 0.119 0.000 1.035 58 V CA -0.583 61.742 62.300 0.041 0.000 1.084 58 V CB 0.859 32.700 31.823 0.031 0.000 0.953 58 V HN 0.276 nan 8.190 nan 0.000 0.483 59 P HA 0.148 nan 4.420 nan 0.000 0.271 59 P C 0.468 177.932 177.300 0.274 0.000 1.233 59 P CA -0.339 62.913 63.100 0.254 0.000 0.789 59 P CB 0.574 32.470 31.700 0.327 0.000 0.951 60 D N 0.696 121.180 120.400 0.140 0.000 2.149 60 D HA -0.204 4.436 4.640 0.001 0.000 0.194 60 D C 1.801 178.130 176.300 0.047 0.000 1.001 60 D CA 1.473 55.520 54.000 0.077 0.000 0.849 60 D CB -0.270 40.546 40.800 0.027 0.000 0.939 60 D HN 0.505 nan 8.370 nan 0.000 0.449 61 R N -0.203 120.279 120.500 -0.030 0.000 2.280 61 R HA -0.015 4.325 4.340 0.001 0.000 0.207 61 R C 0.197 176.310 176.300 -0.311 0.000 1.043 61 R CA 0.200 56.175 56.100 -0.209 0.000 1.006 61 R CB -0.569 29.537 30.300 -0.323 0.000 0.885 61 R HN 0.088 nan 8.270 nan 0.000 0.467 62 F N 2.011 121.940 119.950 -0.036 0.000 2.424 62 F HA 0.247 4.774 4.527 0.001 0.000 0.356 62 F C 0.770 176.526 175.800 -0.075 0.000 1.110 62 F CA -0.085 57.880 58.000 -0.058 0.000 1.161 62 F CB 1.556 40.552 39.000 -0.007 0.000 1.115 62 F HN -0.105 nan 8.300 nan 0.000 0.507 63 T N 1.631 116.197 114.554 0.021 0.000 2.909 63 T HA 0.822 5.173 4.350 0.001 0.000 0.299 63 T C -0.584 174.048 174.700 -0.114 0.000 1.073 63 T CA -0.674 61.400 62.100 -0.043 0.000 0.999 63 T CB 1.708 70.535 68.868 -0.069 0.000 1.098 63 T HN 0.826 nan 8.240 nan 0.000 0.477 64 G N 2.093 110.832 108.800 -0.101 0.000 2.617 64 G HA2 0.658 4.618 3.960 0.001 0.000 0.306 64 G HA3 0.658 4.618 3.960 0.001 0.000 0.306 64 G C -1.846 173.036 174.900 -0.031 0.000 1.360 64 G CA -0.768 44.271 45.100 -0.101 0.000 0.983 64 G HN 0.760 nan 8.290 nan 0.000 0.496 65 D N -0.602 119.817 120.400 0.032 0.000 2.547 65 D HA 0.780 5.421 4.640 0.001 0.000 0.231 65 D C 0.262 176.657 176.300 0.158 0.000 1.099 65 D CA 0.395 54.426 54.000 0.053 0.000 0.901 65 D CB 2.182 42.982 40.800 0.001 0.000 1.478 65 D HN 1.016 nan 8.370 nan 0.000 0.471 66 G N -0.307 108.564 108.800 0.118 0.000 2.525 66 G HA2 0.331 4.292 3.960 0.001 0.000 0.685 66 G HA3 0.331 4.292 3.960 0.001 0.000 0.685 66 G C -1.771 173.228 174.900 0.165 0.000 1.285 66 G CA -1.082 44.037 45.100 0.033 0.000 0.849 66 G HN 0.516 nan 8.290 nan 0.000 0.653 67 F N 0.948 120.751 119.950 -0.244 0.000 2.672 67 F HA 0.649 5.176 4.527 0.001 0.000 0.311 67 F C 0.974 176.673 175.800 -0.169 0.000 1.113 67 F CA 1.506 59.483 58.000 -0.037 0.000 0.996 67 F CB 1.517 40.529 39.000 0.019 0.000 1.286 67 F HN 2.358 nan 8.300 nan 0.000 0.441 68 G N 3.131 111.761 108.800 -0.284 0.000 4.315 68 G HA2 -0.290 3.670 3.960 0.001 0.000 0.280 68 G HA3 -0.290 3.670 3.960 0.001 0.000 0.280 68 G C 0.688 175.572 174.900 -0.027 0.000 1.649 68 G CA 0.978 46.017 45.100 -0.101 0.000 1.108 68 G HN 1.602 nan 8.290 nan 0.000 0.667 69 T N -2.693 111.733 114.554 -0.213 0.000 3.010 69 T HA 0.392 4.742 4.350 0.001 0.000 0.253 69 T C -0.128 174.454 174.700 -0.197 0.000 0.939 69 T CA 1.012 63.091 62.100 -0.035 0.000 0.910 69 T CB 0.883 69.768 68.868 0.028 0.000 1.226 69 T HN 0.447 nan 8.240 nan 0.000 0.508 70 D N 1.182 121.275 120.400 -0.511 0.000 2.256 70 D HA 0.667 5.308 4.640 0.001 0.000 0.240 70 D C -1.225 174.719 176.300 -0.593 0.000 1.062 70 D CA -0.310 53.504 54.000 -0.310 0.000 0.832 70 D CB 1.222 41.943 40.800 -0.132 0.000 1.135 70 D HN 0.259 nan 8.370 nan 0.000 0.484 71 F N -0.009 120.047 119.950 0.176 0.000 2.588 71 F HA 0.513 5.040 4.527 0.001 0.000 0.314 71 F C 0.344 176.335 175.800 0.319 0.000 1.069 71 F CA -0.723 57.435 58.000 0.263 0.000 0.931 71 F CB 2.410 41.609 39.000 0.331 0.000 1.260 71 F HN -0.092 nan 8.300 nan 0.000 0.465 72 T N 3.141 117.930 114.554 0.392 0.000 2.949 72 T HA 0.400 4.750 4.350 0.001 0.000 0.300 72 T C -1.416 173.108 174.700 -0.293 0.000 0.988 72 T CA -0.390 61.759 62.100 0.082 0.000 0.993 72 T CB 1.234 70.111 68.868 0.016 0.000 0.984 72 T HN 0.407 nan 8.240 nan 0.000 0.442 73 L N 3.974 124.686 121.223 -0.852 0.000 2.305 73 L HA 0.814 5.154 4.340 0.001 0.000 0.281 73 L C -0.177 176.386 176.870 -0.511 0.000 1.085 73 L CA -0.026 54.195 54.840 -1.031 0.000 0.813 73 L CB 0.375 41.419 42.059 -1.693 0.000 1.157 73 L HN 0.765 nan 8.230 nan 0.000 0.436 74 A N 6.107 128.718 122.820 -0.349 0.000 2.386 74 A HA 0.780 5.100 4.320 0.001 0.000 0.311 74 A C -0.948 176.476 177.584 -0.266 0.000 1.068 74 A CA -0.509 51.373 52.037 -0.258 0.000 0.743 74 A CB 0.940 19.828 19.000 -0.187 0.000 1.258 74 A HN 0.655 nan 8.150 nan 0.000 0.429 75 I N 2.547 122.939 120.570 -0.296 0.000 2.382 75 I HA 0.191 4.361 4.170 0.001 0.000 0.285 75 I C -0.355 175.591 176.117 -0.285 0.000 1.007 75 I CA -0.276 60.793 61.300 -0.386 0.000 1.142 75 I CB 1.483 39.211 38.000 -0.453 0.000 1.289 75 I HN 0.671 nan 8.210 nan 0.000 0.453 76 N N 5.452 123.996 118.700 -0.261 0.000 2.430 76 N HA 0.102 4.843 4.740 0.001 0.000 0.265 76 N C 0.005 175.404 175.510 -0.184 0.000 1.100 76 N CA -0.055 52.885 53.050 -0.183 0.000 0.961 76 N CB 0.908 39.311 38.487 -0.141 0.000 1.075 76 N HN 0.762 nan 8.380 nan 0.000 0.478 77 S N 0.100 115.713 115.700 -0.145 0.000 3.305 77 S HA -0.171 4.300 4.470 0.001 0.000 0.392 77 S C 0.029 174.536 174.600 -0.155 0.000 0.833 77 S CA -0.319 57.805 58.200 -0.127 0.000 1.355 77 S CB -1.566 61.577 63.200 -0.095 0.000 1.105 77 S HN 0.435 nan 8.310 nan 0.000 0.614 78 V N 3.011 122.832 119.914 -0.154 0.000 3.139 78 V HA 0.386 4.507 4.120 0.001 0.000 0.307 78 V C 0.556 176.592 176.094 -0.097 0.000 1.095 78 V CA 0.701 62.911 62.300 -0.150 0.000 1.160 78 V CB 1.376 33.123 31.823 -0.127 0.000 1.003 78 V HN 1.010 nan 8.190 nan 0.000 0.489 79 Q N 2.536 122.296 119.800 -0.066 0.000 2.528 79 Q HA 0.665 5.006 4.340 0.001 0.000 0.289 79 Q C 0.829 176.821 176.000 -0.013 0.000 1.091 79 Q CA -0.143 55.639 55.803 -0.036 0.000 0.797 79 Q CB 1.854 30.580 28.738 -0.020 0.000 1.466 79 Q HN 0.842 nan 8.270 nan 0.000 0.436 80 A N 0.815 123.620 122.820 -0.024 0.000 1.958 80 A HA -0.270 4.050 4.320 0.001 0.000 0.221 80 A C 1.129 178.716 177.584 0.004 0.000 1.178 80 A CA 2.388 54.407 52.037 -0.030 0.000 0.642 80 A CB -0.709 18.262 19.000 -0.048 0.000 0.816 80 A HN 0.872 nan 8.150 nan 0.000 0.453 81 D N 0.427 120.845 120.400 0.030 0.000 2.263 81 D HA -0.136 4.504 4.640 0.001 0.000 0.208 81 D C 0.529 176.900 176.300 0.119 0.000 0.971 81 D CA 1.142 55.180 54.000 0.063 0.000 0.867 81 D CB -0.630 40.215 40.800 0.075 0.000 0.929 81 D HN 0.429 nan 8.370 nan 0.000 0.492 82 D N 1.028 121.516 120.400 0.146 0.000 2.347 82 D HA 0.052 4.692 4.640 0.001 0.000 0.215 82 D C 0.674 177.127 176.300 0.255 0.000 0.976 82 D CA 0.228 54.385 54.000 0.261 0.000 0.884 82 D CB -0.252 40.677 40.800 0.215 0.000 0.915 82 D HN 0.174 nan 8.370 nan 0.000 0.526 83 A N 0.823 123.720 122.820 0.128 0.000 2.524 83 A HA 0.403 4.723 4.320 0.001 0.000 0.271 83 A C 0.516 178.161 177.584 0.102 0.000 1.097 83 A CA 0.688 52.780 52.037 0.091 0.000 0.791 83 A CB -0.406 18.603 19.000 0.016 0.000 1.028 83 A HN 0.233 nan 8.150 nan 0.000 0.518 84 A N 2.535 125.428 122.820 0.121 0.000 2.438 84 A HA 0.690 5.011 4.320 0.001 0.000 0.301 84 A C -1.049 176.507 177.584 -0.047 0.000 1.101 84 A CA -0.722 51.338 52.037 0.039 0.000 0.621 84 A CB 0.280 19.219 19.000 -0.103 0.000 1.350 84 A HN 0.677 nan 8.150 nan 0.000 0.496 85 F N -0.045 119.802 119.950 -0.172 0.000 2.397 85 F HA 0.672 5.199 4.527 0.001 0.000 0.331 85 F C -0.604 174.939 175.800 -0.430 0.000 1.090 85 F CA 0.302 58.188 58.000 -0.190 0.000 1.065 85 F CB 1.514 40.397 39.000 -0.194 0.000 1.184 85 F HN 0.443 nan 8.300 nan 0.000 0.499 86 Y N 1.796 122.096 120.300 0.000 0.000 2.361 86 Y HA 0.480 5.030 4.550 0.001 0.000 0.337 86 Y C -1.171 174.765 175.900 0.060 0.000 0.965 86 Y CA -1.279 56.919 58.100 0.162 0.000 1.091 86 Y CB 1.194 39.816 38.460 0.271 0.000 1.182 86 Y HN 0.391 nan 8.280 nan 0.000 0.450 87 Y N 1.661 122.251 120.300 0.482 0.000 2.446 87 Y HA 0.589 5.139 4.550 0.001 0.000 0.345 87 Y C 0.108 176.119 175.900 0.186 0.000 0.984 87 Y CA -1.375 56.922 58.100 0.328 0.000 1.058 87 Y CB 1.455 40.075 38.460 0.267 0.000 1.220 87 Y HN 0.734 nan 8.280 nan 0.000 0.455 88 c N 1.329 119.881 118.600 -0.079 0.000 2.365 88 c HA 0.815 5.385 4.570 0.001 0.000 0.349 88 c C -0.547 173.433 174.090 -0.184 0.000 1.191 88 c CA -0.687 55.276 56.329 -0.609 0.000 2.114 88 c CB 1.131 42.858 42.510 -1.304 0.000 2.367 88 c HN 0.920 nan 8.230 nan 0.000 0.530 89 Q N 1.222 120.852 119.800 -0.283 0.000 2.331 89 Q HA 0.431 4.771 4.340 0.001 0.000 0.272 89 Q C -0.653 175.150 176.000 -0.329 0.000 1.062 89 Q CA -0.486 55.104 55.803 -0.354 0.000 0.806 89 Q CB 1.806 30.268 28.738 -0.460 0.000 1.312 89 Q HN 0.965 nan 8.270 nan 0.000 0.431 90 R N 3.639 123.974 120.500 -0.275 0.000 2.594 90 R HA 0.233 4.573 4.340 0.001 0.000 0.272 90 R C -0.300 175.951 176.300 -0.081 0.000 1.074 90 R CA 0.225 56.226 56.100 -0.166 0.000 1.105 90 R CB 0.559 30.805 30.300 -0.090 0.000 1.008 90 R HN 0.869 nan 8.270 nan 0.000 0.472 91 I N 1.972 122.539 120.570 -0.005 0.000 4.228 91 I HA -0.019 4.151 4.170 0.001 0.000 0.298 91 I C 0.645 176.797 176.117 0.058 0.000 1.206 91 I CA -0.187 61.086 61.300 -0.045 0.000 1.322 91 I CB 0.217 38.173 38.000 -0.073 0.000 1.411 91 I HN 0.726 nan 8.210 nan 0.000 0.454 92 Y N 1.830 122.173 120.300 0.073 0.000 2.396 92 Y HA 0.269 4.820 4.550 0.001 0.000 0.292 92 Y C 0.736 176.771 175.900 0.226 0.000 1.128 92 Y CA 0.441 58.611 58.100 0.115 0.000 1.194 92 Y CB 0.241 38.771 38.460 0.116 0.000 1.124 92 Y HN 0.006 nan 8.280 nan 0.000 0.543 93 N N 0.127 118.961 118.700 0.223 0.000 2.417 93 N HA 0.131 4.871 4.740 0.001 0.000 0.300 93 N C -0.843 174.676 175.510 0.016 0.000 1.102 93 N CA -0.297 52.794 53.050 0.069 0.000 0.886 93 N CB 1.748 40.236 38.487 0.002 0.000 1.203 93 N HN -0.067 nan 8.380 nan 0.000 0.496 94 S N 1.312 116.871 115.700 -0.235 0.000 2.549 94 S HA 0.271 4.742 4.470 0.001 0.000 0.279 94 S C -2.082 172.347 174.600 -0.284 0.000 1.321 94 S CA -0.827 57.056 58.200 -0.527 0.000 1.054 94 S CB 0.086 63.035 63.200 -0.418 0.000 0.899 94 S HN 0.335 nan 8.310 nan 0.000 0.497 95 P HA 0.272 nan 4.420 nan 0.000 0.282 95 P C -1.213 175.891 177.300 -0.326 0.000 1.249 95 P CA -0.487 62.380 63.100 -0.387 0.000 0.806 95 P CB 0.227 31.805 31.700 -0.202 0.000 0.984 96 Y N -0.001 120.219 120.300 -0.133 0.000 2.735 96 Y HA 0.186 4.736 4.550 0.001 0.000 0.354 96 Y C 0.910 176.601 175.900 -0.348 0.000 1.288 96 Y CA -0.442 57.523 58.100 -0.226 0.000 1.836 96 Y CB -1.428 36.894 38.460 -0.230 0.000 1.920 96 Y HN 0.142 nan 8.280 nan 0.000 0.438 97 T N 2.250 116.713 114.554 -0.151 0.000 2.930 97 T HA 0.206 4.557 4.350 0.001 0.000 0.306 97 T C -0.167 174.392 174.700 -0.236 0.000 1.045 97 T CA 0.046 62.067 62.100 -0.131 0.000 1.134 97 T CB 0.226 69.061 68.868 -0.054 0.000 0.961 97 T HN 0.135 nan 8.240 nan 0.000 0.545 98 F N 1.168 121.099 119.950 -0.031 0.000 2.399 98 F HA 0.527 5.054 4.527 0.001 0.000 0.334 98 F C 1.300 177.114 175.800 0.022 0.000 1.097 98 F CA -0.673 57.310 58.000 -0.027 0.000 1.076 98 F CB 0.863 39.808 39.000 -0.091 0.000 1.162 98 F HN 0.672 nan 8.300 nan 0.000 0.495 99 G N 0.670 109.618 108.800 0.248 0.000 2.664 99 G HA2 0.339 4.299 3.960 0.001 0.000 0.242 99 G HA3 0.339 4.299 3.960 0.001 0.000 0.242 99 G C 0.533 175.626 174.900 0.322 0.000 1.225 99 G CA -0.092 45.134 45.100 0.211 0.000 0.849 99 G HN 0.911 nan 8.290 nan 0.000 0.581 100 A N -0.172 122.793 122.820 0.243 0.000 2.259 100 A HA 0.562 4.883 4.320 0.001 0.000 0.208 100 A C 1.447 179.198 177.584 0.278 0.000 1.201 100 A CA 1.173 53.367 52.037 0.262 0.000 0.824 100 A CB -1.000 18.104 19.000 0.173 0.000 0.838 100 A HN 2.570 nan 8.150 nan 0.000 0.485 101 G N -1.782 107.142 108.800 0.206 0.000 2.712 101 G HA2 0.028 3.988 3.960 0.001 0.000 0.686 101 G HA3 0.028 3.988 3.960 0.001 0.000 0.686 101 G C -0.416 174.513 174.900 0.047 0.000 1.321 101 G CA -0.345 44.684 45.100 -0.118 0.000 0.813 101 G HN 0.624 nan 8.290 nan 0.000 0.599 102 T N 1.796 116.384 114.554 0.056 0.000 2.856 102 T HA 0.580 4.931 4.350 0.001 0.000 0.283 102 T C 0.236 174.903 174.700 -0.055 0.000 1.008 102 T CA -0.574 61.566 62.100 0.067 0.000 0.997 102 T CB 1.724 70.667 68.868 0.125 0.000 0.992 102 T HN 0.667 nan 8.240 nan 0.000 0.454 103 K N 2.819 123.099 120.400 -0.200 0.000 2.211 103 K HA 0.434 4.755 4.320 0.001 0.000 0.275 103 K C -1.138 175.339 176.600 -0.205 0.000 1.024 103 K CA -0.770 55.218 56.287 -0.499 0.000 0.887 103 K CB 0.632 32.727 32.500 -0.675 0.000 1.084 103 K HN 0.292 nan 8.250 nan 0.000 0.463 104 L N 5.497 126.650 121.223 -0.116 0.000 2.297 104 L HA 0.270 4.610 4.340 0.001 0.000 0.277 104 L C -0.766 176.103 176.870 -0.002 0.000 1.040 104 L CA 0.099 54.936 54.840 -0.004 0.000 0.867 104 L CB 0.721 42.841 42.059 0.102 0.000 1.244 104 L HN 0.602 nan 8.230 nan 0.000 0.433 105 E N 4.253 124.453 120.200 0.001 0.000 2.242 105 E HA 0.437 4.787 4.350 0.001 0.000 0.275 105 E C -1.038 175.598 176.600 0.060 0.000 1.002 105 E CA -0.823 55.610 56.400 0.056 0.000 0.841 105 E CB 2.202 31.961 29.700 0.100 0.000 1.109 105 E HN 0.446 nan 8.360 nan 0.000 0.394 106 L N 2.294 123.560 121.223 0.071 0.000 2.331 106 L HA 0.470 4.811 4.340 0.001 0.000 0.275 106 L C -0.595 176.290 176.870 0.024 0.000 1.022 106 L CA -0.529 54.318 54.840 0.012 0.000 0.812 106 L CB 1.293 43.320 42.059 -0.054 0.000 1.257 106 L HN 0.416 nan 8.230 nan 0.000 0.435 107 I N 2.838 123.382 120.570 -0.042 0.000 2.354 107 I HA 0.487 4.658 4.170 0.001 0.000 0.292 107 I C -0.249 175.705 176.117 -0.272 0.000 0.989 107 I CA -0.396 60.858 61.300 -0.077 0.000 1.188 107 I CB 1.309 39.337 38.000 0.045 0.000 1.342 107 I HN 0.641 nan 8.210 nan 0.000 0.457 108 R N 5.056 125.200 120.500 -0.593 0.000 2.869 108 R HA 0.889 5.230 4.340 0.001 0.000 0.263 108 R C -0.927 175.213 176.300 -0.266 0.000 1.066 108 R CA -1.008 54.834 56.100 -0.430 0.000 0.960 108 R CB 1.028 31.039 30.300 -0.482 0.000 1.221 108 R HN 0.479 nan 8.270 nan 0.000 0.474 109 A N 1.055 123.809 122.820 -0.110 0.000 2.483 109 A HA 0.137 4.457 4.320 0.001 0.000 0.238 109 A C -0.538 177.120 177.584 0.124 0.000 1.070 109 A CA -0.075 51.974 52.037 0.020 0.000 0.770 109 A CB -0.206 18.803 19.000 0.015 0.000 1.008 109 A HN 0.689 nan 8.150 nan 0.000 0.497 110 D N 0.441 120.968 120.400 0.213 0.000 2.525 110 D HA 0.375 5.016 4.640 0.001 0.000 0.235 110 D C 0.164 176.598 176.300 0.222 0.000 1.137 110 D CA 1.737 55.913 54.000 0.293 0.000 0.868 110 D CB 0.593 41.528 40.800 0.225 0.000 1.180 110 D HN 0.754 nan 8.370 nan 0.000 0.465 111 A N 1.478 124.459 122.820 0.268 0.000 2.359 111 A HA 0.682 5.002 4.320 0.001 0.000 0.303 111 A C -0.319 177.324 177.584 0.098 0.000 1.066 111 A CA -0.696 51.439 52.037 0.164 0.000 0.730 111 A CB 1.411 20.504 19.000 0.155 0.000 1.211 111 A HN 0.548 nan 8.150 nan 0.000 0.439 112 A N 3.998 126.842 122.820 0.040 0.000 2.388 112 A HA 0.695 5.016 4.320 0.001 0.000 0.257 112 A C -2.315 175.258 177.584 -0.018 0.000 1.095 112 A CA -1.186 50.826 52.037 -0.042 0.000 0.791 112 A CB -0.318 18.681 19.000 -0.002 0.000 1.029 112 A HN 0.582 nan 8.150 nan 0.000 0.489 113 P HA 0.302 nan 4.420 nan 0.000 0.282 113 P C -0.604 176.720 177.300 0.040 0.000 1.249 113 P CA -0.111 63.017 63.100 0.046 0.000 0.806 113 P CB 0.936 32.588 31.700 -0.079 0.000 0.984 114 T N 1.512 116.120 114.554 0.090 0.000 2.743 114 T HA 0.358 4.708 4.350 0.001 0.000 0.293 114 T C 0.099 174.855 174.700 0.094 0.000 0.945 114 T CA -0.474 61.669 62.100 0.073 0.000 1.030 114 T CB 0.753 69.668 68.868 0.078 0.000 0.912 114 T HN 0.360 nan 8.240 nan 0.000 0.483 115 V N 2.442 122.390 119.914 0.057 0.000 2.513 115 V HA 0.834 4.954 4.120 0.001 0.000 0.299 115 V C -0.696 175.431 176.094 0.055 0.000 1.035 115 V CA -0.340 61.997 62.300 0.061 0.000 0.889 115 V CB 1.860 33.677 31.823 -0.010 0.000 0.988 115 V HN 0.875 nan 8.190 nan 0.000 0.440 116 S N 7.049 122.814 115.700 0.109 0.000 2.538 116 S HA 0.677 5.147 4.470 0.001 0.000 0.288 116 S C -0.679 173.886 174.600 -0.059 0.000 1.108 116 S CA -0.452 57.760 58.200 0.019 0.000 0.971 116 S CB 1.637 64.968 63.200 0.218 0.000 1.041 116 S HN 0.969 nan 8.310 nan 0.000 0.483 117 I N 2.477 122.881 120.570 -0.277 0.000 2.530 117 I HA 0.670 4.840 4.170 0.001 0.000 0.297 117 I C -1.921 173.933 176.117 -0.439 0.000 1.011 117 I CA -1.142 60.074 61.300 -0.140 0.000 1.107 117 I CB 1.104 39.142 38.000 0.063 0.000 1.285 117 I HN 0.585 nan 8.210 nan 0.000 0.436 118 F N 7.133 127.161 119.950 0.131 0.000 2.539 118 F HA 0.527 5.054 4.527 0.001 0.000 0.318 118 F C -2.265 173.476 175.800 -0.100 0.000 1.135 118 F CA -1.972 56.024 58.000 -0.006 0.000 0.915 118 F CB 1.560 40.551 39.000 -0.015 0.000 1.176 118 F HN 0.258 nan 8.300 nan 0.000 0.440 119 P HA 0.276 nan 4.420 nan 0.000 0.276 119 P C -2.663 174.482 177.300 -0.259 0.000 1.261 119 P CA -1.669 61.097 63.100 -0.556 0.000 0.800 119 P CB 0.009 31.040 31.700 -1.115 0.000 1.066 120 P HA -0.000 nan 4.420 nan 0.000 0.266 120 P C 0.024 177.208 177.300 -0.193 0.000 1.193 120 P CA 0.416 63.331 63.100 -0.307 0.000 0.770 120 P CB -0.015 31.372 31.700 -0.523 0.000 0.836 121 S N 2.477 118.099 115.700 -0.131 0.000 2.592 121 S HA 0.169 4.640 4.470 0.001 0.000 0.271 121 S C 1.359 175.915 174.600 -0.074 0.000 1.326 121 S CA -0.673 57.477 58.200 -0.082 0.000 1.024 121 S CB 0.336 63.496 63.200 -0.066 0.000 0.921 121 S HN 0.232 nan 8.310 nan 0.000 0.527 122 M N 1.130 120.703 119.600 -0.045 0.000 2.082 122 M HA -0.133 4.348 4.480 0.001 0.000 0.258 122 M C 2.177 178.459 176.300 -0.029 0.000 1.069 122 M CA 1.686 56.969 55.300 -0.027 0.000 1.102 122 M CB -1.676 30.916 32.600 -0.013 0.000 1.336 122 M HN 1.001 nan 8.290 nan 0.000 0.404 123 E N -0.269 119.912 120.200 -0.031 0.000 2.070 123 E HA -0.286 4.064 4.350 0.001 0.000 0.197 123 E C 2.051 178.629 176.600 -0.037 0.000 1.004 123 E CA 1.741 58.123 56.400 -0.030 0.000 0.805 123 E CB -0.094 29.589 29.700 -0.029 0.000 0.744 123 E HN 0.587 nan 8.360 nan 0.000 0.451 124 Q N 0.168 119.935 119.800 -0.054 0.000 2.084 124 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 124 Q C 2.325 178.288 176.000 -0.062 0.000 0.978 124 Q CA 1.065 56.828 55.803 -0.065 0.000 0.844 124 Q CB -0.017 28.665 28.738 -0.094 0.000 0.898 124 Q HN 0.349 nan 8.270 nan 0.000 0.426 125 L N 0.469 121.654 121.223 -0.064 0.000 2.275 125 L HA -0.130 4.210 4.340 0.001 0.000 0.215 125 L C 2.515 179.377 176.870 -0.013 0.000 1.119 125 L CA 1.434 56.250 54.840 -0.040 0.000 0.790 125 L CB -0.566 41.478 42.059 -0.024 0.000 0.919 125 L HN 0.446 nan 8.230 nan 0.000 0.443 126 T N -3.898 110.647 114.554 -0.015 0.000 2.904 126 T HA -0.123 4.227 4.350 0.001 0.000 0.267 126 T C 1.823 176.517 174.700 -0.009 0.000 1.059 126 T CA 1.031 63.127 62.100 -0.007 0.000 1.137 126 T CB -0.399 68.465 68.868 -0.007 0.000 0.879 126 T HN 0.395 nan 8.240 nan 0.000 0.467 127 S N 0.782 116.472 115.700 -0.016 0.000 2.650 127 S HA 0.406 4.877 4.470 0.001 0.000 0.219 127 S C 1.833 176.424 174.600 -0.015 0.000 0.960 127 S CA 0.221 58.411 58.200 -0.016 0.000 0.925 127 S CB -0.931 62.257 63.200 -0.021 0.000 0.775 127 S HN 1.196 nan 8.310 nan 0.000 0.525 128 G N -0.065 108.728 108.800 -0.011 0.000 2.155 128 G HA2 -0.115 3.846 3.960 0.001 0.000 0.257 128 G HA3 -0.115 3.846 3.960 0.001 0.000 0.257 128 G C 0.317 175.208 174.900 -0.014 0.000 0.983 128 G CA -0.135 44.962 45.100 -0.005 0.000 0.676 128 G HN 1.147 nan 8.290 nan 0.000 0.528 129 G N -0.950 107.829 108.800 -0.036 0.000 2.441 129 G HA2 0.878 4.839 3.960 0.001 0.000 0.334 129 G HA3 0.878 4.839 3.960 0.001 0.000 0.334 129 G C -0.310 174.527 174.900 -0.106 0.000 1.161 129 G CA 0.055 45.120 45.100 -0.057 0.000 0.935 129 G HN 1.611 nan 8.290 nan 0.000 0.488 130 A N 0.386 123.125 122.820 -0.134 0.000 2.375 130 A HA 0.752 5.072 4.320 0.001 0.000 0.295 130 A C -0.526 176.917 177.584 -0.236 0.000 1.066 130 A CA -0.505 51.373 52.037 -0.264 0.000 0.722 130 A CB 1.847 20.656 19.000 -0.317 0.000 1.206 130 A HN 0.882 nan 8.150 nan 0.000 0.435 131 S N 1.203 116.746 115.700 -0.261 0.000 2.647 131 S HA 0.591 5.061 4.470 0.001 0.000 0.300 131 S C -0.888 173.588 174.600 -0.207 0.000 1.129 131 S CA -0.327 57.749 58.200 -0.206 0.000 1.029 131 S CB 1.145 64.259 63.200 -0.143 0.000 1.007 131 S HN 0.808 nan 8.310 nan 0.000 0.484 132 V N 5.158 124.948 119.914 -0.207 0.000 2.370 132 V HA 0.573 4.693 4.120 0.001 0.000 0.283 132 V C -0.146 175.977 176.094 0.048 0.000 1.023 132 V CA -0.606 61.659 62.300 -0.059 0.000 0.857 132 V CB 1.432 33.226 31.823 -0.048 0.000 0.985 132 V HN 0.637 nan 8.190 nan 0.000 0.443 133 V N 3.785 123.828 119.914 0.216 0.000 2.667 133 V HA 0.557 4.677 4.120 0.001 0.000 0.308 133 V C -0.280 175.991 176.094 0.295 0.000 1.048 133 V CA -0.494 61.907 62.300 0.169 0.000 0.928 133 V CB 1.953 33.709 31.823 -0.112 0.000 1.004 133 V HN 1.036 nan 8.190 nan 0.000 0.444 134 c N 5.712 124.398 118.600 0.143 0.000 2.505 134 c HA 0.698 5.268 4.570 0.001 0.000 0.342 134 c C -0.943 173.104 174.090 -0.072 0.000 1.121 134 c CA -0.747 55.597 56.329 0.025 0.000 1.306 134 c CB -0.389 42.026 42.510 -0.157 0.000 1.897 134 c HN 0.641 nan 8.230 nan 0.000 0.446 135 F N 4.560 124.664 119.950 0.256 0.000 2.385 135 F HA 0.609 5.136 4.527 0.001 0.000 0.336 135 F C 0.412 176.297 175.800 0.141 0.000 1.100 135 F CA -0.520 57.604 58.000 0.207 0.000 1.116 135 F CB 1.635 40.781 39.000 0.243 0.000 1.166 135 F HN 0.348 nan 8.300 nan 0.000 0.511 136 V N 3.779 123.911 119.914 0.364 0.000 2.385 136 V HA 0.354 4.474 4.120 0.001 0.000 0.277 136 V C -0.764 175.576 176.094 0.410 0.000 1.012 136 V CA -0.809 61.644 62.300 0.255 0.000 0.832 136 V CB 0.930 32.814 31.823 0.101 0.000 1.028 136 V HN 0.629 nan 8.190 nan 0.000 0.436 137 N N 2.992 121.888 118.700 0.328 0.000 2.362 137 N HA 0.431 5.171 4.740 0.001 0.000 0.298 137 N C -0.061 175.594 175.510 0.242 0.000 1.048 137 N CA -0.601 52.608 53.050 0.266 0.000 0.858 137 N CB 1.266 39.841 38.487 0.146 0.000 1.218 137 N HN 0.703 nan 8.380 nan 0.000 0.488 138 N N 0.100 118.868 118.700 0.113 0.000 2.681 138 N HA -0.208 4.532 4.740 0.001 0.000 0.259 138 N C -1.321 174.254 175.510 0.109 0.000 1.066 138 N CA 0.495 53.562 53.050 0.028 0.000 0.717 138 N CB -1.502 37.005 38.487 0.032 0.000 0.885 138 N HN 0.468 nan 8.380 nan 0.000 0.547 139 F N -1.657 118.353 119.950 0.101 0.000 2.575 139 F HA 0.858 5.386 4.527 0.000 0.000 0.330 139 F C -0.271 175.703 175.800 0.290 0.000 1.056 139 F CA -1.399 56.637 58.000 0.060 0.000 0.964 139 F CB 1.247 40.157 39.000 -0.150 0.000 1.258 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 1.859 122.370 120.300 0.352 0.000 2.519 140 Y HA 0.517 5.067 4.550 0.001 0.000 0.336 140 Y C -2.913 173.284 175.900 0.496 0.000 1.089 140 Y CA -2.314 56.020 58.100 0.390 0.000 1.025 140 Y CB 2.549 41.138 38.460 0.215 0.000 1.318 140 Y HN 0.491 nan 8.280 nan 0.000 0.452 141 P HA 0.147 nan 4.420 nan 0.000 0.279 141 P C 0.314 177.518 177.300 -0.159 0.000 1.282 141 P CA -0.128 62.465 63.100 -0.844 0.000 0.788 141 P CB 1.036 32.339 31.700 -0.662 0.000 1.139 142 R N 0.207 120.479 120.500 -0.380 0.000 2.105 142 R HA -0.119 4.221 4.340 0.001 0.000 0.239 142 R C 0.078 176.344 176.300 -0.056 0.000 1.135 142 R CA 1.115 56.978 56.100 -0.394 0.000 0.967 142 R CB -1.398 28.480 30.300 -0.705 0.000 0.861 142 R HN 0.550 nan 8.270 nan 0.000 0.442 143 D N 0.562 120.877 120.400 -0.142 0.000 2.451 143 D HA 0.055 4.696 4.640 0.001 0.000 0.254 143 D C -0.445 175.763 176.300 -0.153 0.000 1.204 143 D CA 0.670 54.587 54.000 -0.138 0.000 0.896 143 D CB -0.002 40.691 40.800 -0.178 0.000 1.136 143 D HN 0.194 nan 8.370 nan 0.000 0.499 144 I N 2.146 122.657 120.570 -0.099 0.000 2.753 144 I HA 0.202 4.372 4.170 0.001 0.000 0.291 144 I C -1.465 174.592 176.117 -0.101 0.000 1.425 144 I CA -0.367 60.860 61.300 -0.120 0.000 1.039 144 I CB 1.548 39.415 38.000 -0.222 0.000 1.349 144 I HN 0.386 nan 8.210 nan 0.000 0.430 145 S N 6.762 122.401 115.700 -0.101 0.000 2.473 145 S HA 0.821 5.291 4.470 0.001 0.000 0.307 145 S C -1.292 173.248 174.600 -0.100 0.000 1.094 145 S CA -0.478 57.675 58.200 -0.078 0.000 1.070 145 S CB 1.805 64.970 63.200 -0.059 0.000 1.019 145 S HN 0.401 nan 8.310 nan 0.000 0.480 146 V N 4.063 123.924 119.914 -0.088 0.000 2.448 146 V HA 0.631 4.751 4.120 0.001 0.000 0.295 146 V C -0.335 175.683 176.094 -0.126 0.000 1.025 146 V CA -0.568 61.651 62.300 -0.135 0.000 0.859 146 V CB 1.556 33.303 31.823 -0.125 0.000 0.988 146 V HN 0.980 nan 8.190 nan 0.000 0.431 147 K N 3.089 123.363 120.400 -0.210 0.000 2.502 147 K HA 0.531 4.851 4.320 0.001 0.000 0.257 147 K C -1.799 174.659 176.600 -0.238 0.000 0.938 147 K CA -0.518 55.694 56.287 -0.125 0.000 0.819 147 K CB 2.450 34.924 32.500 -0.043 0.000 1.333 147 K HN 0.551 nan 8.250 nan 0.000 0.434 148 W N 1.966 123.259 121.300 -0.012 0.000 2.496 148 W HA 0.459 5.119 4.660 0.001 0.000 0.327 148 W C -0.259 176.236 176.519 -0.040 0.000 1.086 148 W CA -0.407 56.932 57.345 -0.010 0.000 1.222 148 W CB 1.275 30.744 29.460 0.015 0.000 1.304 148 W HN 0.088 nan 8.180 nan 0.000 0.547 149 K N 4.011 124.520 120.400 0.182 0.000 2.578 149 K HA 0.362 4.682 4.320 0.001 0.000 0.250 149 K C -1.037 175.526 176.600 -0.061 0.000 0.955 149 K CA -1.032 55.272 56.287 0.028 0.000 0.825 149 K CB 1.738 34.215 32.500 -0.038 0.000 1.151 149 K HN 0.442 nan 8.250 nan 0.000 0.432 150 I N -0.440 120.028 120.570 -0.171 0.000 2.325 150 I HA 0.244 4.415 4.170 0.001 0.000 0.291 150 I C -0.171 175.733 176.117 -0.355 0.000 1.019 150 I CA -0.095 60.945 61.300 -0.434 0.000 1.302 150 I CB 0.601 38.252 38.000 -0.582 0.000 1.401 150 I HN 0.535 nan 8.210 nan 0.000 0.485 151 D N 5.281 125.467 120.400 -0.356 0.000 2.686 151 D HA -0.215 4.425 4.640 0.001 0.000 0.235 151 D C 1.273 177.485 176.300 -0.147 0.000 1.160 151 D CA 1.661 55.533 54.000 -0.214 0.000 0.645 151 D CB -1.004 39.696 40.800 -0.166 0.000 1.039 151 D HN 1.400 nan 8.370 nan 0.000 0.423 152 G N -0.971 107.749 108.800 -0.134 0.000 2.179 152 G HA2 -0.305 3.655 3.960 0.001 0.000 0.260 152 G HA3 -0.305 3.655 3.960 0.001 0.000 0.260 152 G C 0.313 175.165 174.900 -0.080 0.000 0.977 152 G CA 0.756 45.801 45.100 -0.092 0.000 0.641 152 G HN 1.108 nan 8.290 nan 0.000 0.533 153 S N -0.503 115.139 115.700 -0.096 0.000 2.503 153 S HA 0.677 5.148 4.470 0.001 0.000 0.301 153 S C -0.260 174.304 174.600 -0.059 0.000 1.087 153 S CA -0.435 57.720 58.200 -0.074 0.000 1.042 153 S CB 2.703 65.856 63.200 -0.079 0.000 1.043 153 S HN 0.500 nan 8.310 nan 0.000 0.489 154 E N 0.562 120.744 120.200 -0.031 0.000 2.442 154 E HA 0.028 4.378 4.350 0.001 0.000 0.262 154 E C -0.635 175.970 176.600 0.008 0.000 1.004 154 E CA 0.131 56.532 56.400 0.001 0.000 0.928 154 E CB 0.444 30.145 29.700 0.002 0.000 0.937 154 E HN 0.541 nan 8.360 nan 0.000 0.446 155 Q N 3.615 123.450 119.800 0.059 0.000 2.320 155 Q HA 0.240 4.580 4.340 0.001 0.000 0.268 155 Q C -0.475 175.574 176.000 0.081 0.000 1.023 155 Q CA -0.271 55.563 55.803 0.052 0.000 0.744 155 Q CB 1.217 29.993 28.738 0.062 0.000 1.246 155 Q HN 0.611 nan 8.270 nan 0.000 0.462 156 R N 1.759 122.283 120.500 0.041 0.000 2.167 156 R HA 0.202 4.543 4.340 0.001 0.000 0.201 156 R C -0.427 175.883 176.300 0.017 0.000 1.024 156 R CA 0.086 56.213 56.100 0.044 0.000 1.053 156 R CB 0.645 30.965 30.300 0.033 0.000 0.987 156 R HN 0.588 nan 8.270 nan 0.000 0.493 157 D N 0.256 120.655 120.400 -0.001 0.000 2.424 157 D HA 0.156 4.796 4.640 0.001 0.000 0.244 157 D C 0.887 177.163 176.300 -0.040 0.000 1.134 157 D CA 1.068 55.061 54.000 -0.012 0.000 0.881 157 D CB 0.927 41.723 40.800 -0.007 0.000 1.191 157 D HN 0.415 nan 8.370 nan 0.000 0.445 158 G N 0.584 109.359 108.800 -0.042 0.000 2.160 158 G HA2 -0.175 3.785 3.960 0.001 0.000 0.251 158 G HA3 -0.175 3.785 3.960 0.001 0.000 0.251 158 G C 0.303 175.129 174.900 -0.123 0.000 1.008 158 G CA 0.546 45.604 45.100 -0.071 0.000 0.724 158 G HN 0.727 nan 8.290 nan 0.000 0.514 159 V N -1.420 118.439 119.914 -0.092 0.000 2.732 159 V HA 0.936 5.056 4.120 0.001 0.000 0.310 159 V C 0.014 176.110 176.094 0.003 0.000 1.053 159 V CA -1.243 61.001 62.300 -0.092 0.000 0.957 159 V CB 1.959 33.764 31.823 -0.029 0.000 1.018 159 V HN 0.507 nan 8.190 nan 0.000 0.452 160 L N 3.647 124.895 121.223 0.042 0.000 2.505 160 L HA 0.579 4.919 4.340 0.001 0.000 0.266 160 L C -1.313 175.625 176.870 0.113 0.000 0.954 160 L CA -0.619 54.260 54.840 0.065 0.000 0.852 160 L CB 2.243 44.323 42.059 0.035 0.000 1.282 160 L HN 0.662 nan 8.230 nan 0.000 0.403 161 D N 1.259 121.729 120.400 0.116 0.000 2.277 161 D HA 0.594 5.234 4.640 0.001 0.000 0.250 161 D C -0.556 175.815 176.300 0.119 0.000 1.032 161 D CA -0.148 53.932 54.000 0.134 0.000 0.947 161 D CB 2.345 43.218 40.800 0.121 0.000 1.159 161 D HN 0.312 nan 8.370 nan 0.000 0.460 162 S N 0.190 115.974 115.700 0.140 0.000 2.543 162 S HA 0.517 4.987 4.470 0.001 0.000 0.271 162 S C -1.584 173.116 174.600 0.167 0.000 1.148 162 S CA -0.652 57.629 58.200 0.135 0.000 0.914 162 S CB 0.964 64.241 63.200 0.128 0.000 1.096 162 S HN 0.131 nan 8.310 nan 0.000 0.471 163 V N 4.045 124.054 119.914 0.158 0.000 2.588 163 V HA 0.571 4.692 4.120 0.001 0.000 0.304 163 V C 0.806 177.006 176.094 0.177 0.000 1.042 163 V CA -0.625 61.789 62.300 0.191 0.000 0.877 163 V CB 1.715 33.648 31.823 0.184 0.000 0.996 163 V HN 1.032 nan 8.190 nan 0.000 0.425 164 T N 0.920 115.581 114.554 0.179 0.000 2.748 164 T HA 0.185 4.535 4.350 0.001 0.000 0.304 164 T C 0.047 174.860 174.700 0.188 0.000 1.041 164 T CA -0.524 61.662 62.100 0.143 0.000 1.033 164 T CB 0.555 69.474 68.868 0.086 0.000 0.995 164 T HN 0.636 nan 8.240 nan 0.000 0.536 165 D N 0.672 121.153 120.400 0.135 0.000 2.360 165 D HA 0.083 4.723 4.640 0.001 0.000 0.242 165 D C 0.361 176.661 176.300 -0.000 0.000 1.184 165 D CA -0.173 53.911 54.000 0.140 0.000 0.930 165 D CB 0.564 41.438 40.800 0.124 0.000 1.161 165 D HN 0.652 nan 8.370 nan 0.000 0.447 166 Q N 0.874 120.604 119.800 -0.116 0.000 2.286 166 Q HA -0.043 4.297 4.340 0.001 0.000 0.290 166 Q C -0.636 175.223 176.000 -0.235 0.000 1.049 166 Q CA 0.055 55.593 55.803 -0.442 0.000 0.923 166 Q CB 0.554 29.046 28.738 -0.411 0.000 1.183 166 Q HN 0.282 nan 8.270 nan 0.000 0.383 167 D N 1.233 121.476 120.400 -0.261 0.000 2.424 167 D HA -0.006 4.634 4.640 0.001 0.000 0.244 167 D C 0.253 176.489 176.300 -0.107 0.000 1.134 167 D CA 0.384 54.298 54.000 -0.145 0.000 0.881 167 D CB 0.930 41.650 40.800 -0.134 0.000 1.191 167 D HN 0.471 nan 8.370 nan 0.000 0.445 168 S N 2.073 117.737 115.700 -0.060 0.000 2.481 168 S HA -0.063 4.407 4.470 0.001 0.000 0.231 168 S C 1.378 175.958 174.600 -0.032 0.000 0.996 168 S CA 0.580 58.761 58.200 -0.032 0.000 0.942 168 S CB 0.052 63.248 63.200 -0.008 0.000 0.768 168 S HN 0.440 nan 8.310 nan 0.000 0.520 169 K N 1.339 121.713 120.400 -0.044 0.000 2.216 169 K HA 0.114 4.434 4.320 0.001 0.000 0.207 169 K C 1.118 177.685 176.600 -0.055 0.000 1.041 169 K CA 1.082 57.346 56.287 -0.038 0.000 0.966 169 K CB -0.714 31.768 32.500 -0.030 0.000 0.955 169 K HN 0.406 nan 8.250 nan 0.000 0.468 170 D N -0.088 120.271 120.400 -0.070 0.000 2.369 170 D HA 0.074 4.714 4.640 0.001 0.000 0.211 170 D C -0.247 175.980 176.300 -0.121 0.000 1.077 170 D CA 0.036 53.989 54.000 -0.080 0.000 0.842 170 D CB 0.371 41.135 40.800 -0.060 0.000 0.947 170 D HN -0.036 nan 8.370 nan 0.000 0.509 171 S N -1.043 114.568 115.700 -0.148 0.000 3.476 171 S HA -0.196 4.275 4.470 0.001 0.000 0.309 171 S C 0.626 175.075 174.600 -0.252 0.000 1.222 171 S CA 1.122 59.196 58.200 -0.210 0.000 0.922 171 S CB -2.753 60.312 63.200 -0.225 0.000 1.023 171 S HN 0.850 nan 8.310 nan 0.000 0.591 172 T N -1.443 112.980 114.554 -0.218 0.000 2.897 172 T HA 0.746 5.096 4.350 0.001 0.000 0.278 172 T C -0.331 174.123 174.700 -0.410 0.000 0.981 172 T CA -0.642 61.353 62.100 -0.174 0.000 0.973 172 T CB 0.993 69.816 68.868 -0.075 0.000 1.092 172 T HN 0.171 nan 8.240 nan 0.000 0.543 173 Y N -0.656 119.412 120.300 -0.388 0.000 2.509 173 Y HA 0.644 5.194 4.550 0.001 0.000 0.341 173 Y C 0.404 175.772 175.900 -0.885 0.000 1.038 173 Y CA -0.804 56.942 58.100 -0.590 0.000 1.089 173 Y CB 2.620 40.671 38.460 -0.682 0.000 1.241 173 Y HN 0.747 nan 8.280 nan 0.000 0.468 174 S N 3.454 119.036 115.700 -0.196 0.000 2.548 174 S HA 0.746 5.216 4.470 0.001 0.000 0.286 174 S C -1.028 173.765 174.600 0.323 0.000 1.098 174 S CA -0.968 57.294 58.200 0.103 0.000 0.930 174 S CB 1.471 64.728 63.200 0.094 0.000 1.070 174 S HN 0.638 nan 8.310 nan 0.000 0.480 175 M N 0.969 120.862 119.600 0.488 0.000 2.446 175 M HA 0.766 5.246 4.480 0.001 0.000 0.294 175 M C -0.852 175.663 176.300 0.358 0.000 1.158 175 M CA -0.588 54.936 55.300 0.373 0.000 0.899 175 M CB 2.164 34.972 32.600 0.347 0.000 1.687 175 M HN 0.533 nan 8.290 nan 0.000 0.455 176 S N 1.909 117.803 115.700 0.324 0.000 2.501 176 S HA 0.767 5.238 4.470 0.001 0.000 0.301 176 S C -0.863 173.855 174.600 0.197 0.000 1.096 176 S CA -0.453 57.920 58.200 0.288 0.000 1.063 176 S CB 1.895 65.316 63.200 0.369 0.000 1.042 176 S HN 0.906 nan 8.310 nan 0.000 0.494 177 S N 1.991 117.801 115.700 0.184 0.000 2.571 177 S HA 0.675 5.145 4.470 0.001 0.000 0.284 177 S C -0.676 174.136 174.600 0.353 0.000 1.128 177 S CA -0.433 57.942 58.200 0.292 0.000 0.970 177 S CB 1.271 64.695 63.200 0.374 0.000 1.039 177 S HN 1.199 nan 8.310 nan 0.000 0.485 178 T N 2.805 117.469 114.554 0.184 0.000 2.807 178 T HA 0.652 5.002 4.350 0.001 0.000 0.279 178 T C -0.797 173.731 174.700 -0.287 0.000 0.993 178 T CA -0.786 61.309 62.100 -0.008 0.000 0.970 178 T CB 1.230 70.071 68.868 -0.045 0.000 0.950 178 T HN 0.519 nan 8.240 nan 0.000 0.441 179 L N 3.397 124.209 121.223 -0.685 0.000 2.262 179 L HA 0.650 4.990 4.340 0.001 0.000 0.288 179 L C -0.077 176.550 176.870 -0.404 0.000 1.035 179 L CA -0.033 54.325 54.840 -0.803 0.000 0.820 179 L CB 1.168 42.383 42.059 -1.407 0.000 1.204 179 L HN 0.823 nan 8.230 nan 0.000 0.424 180 S N 5.680 121.230 115.700 -0.250 0.000 2.429 180 S HA 0.793 5.263 4.470 0.001 0.000 0.302 180 S C -0.455 174.085 174.600 -0.100 0.000 1.115 180 S CA -0.495 57.611 58.200 -0.156 0.000 1.095 180 S CB 0.136 63.270 63.200 -0.110 0.000 0.987 180 S HN 0.604 nan 8.310 nan 0.000 0.474 181 L N 2.596 123.773 121.223 -0.076 0.000 2.257 181 L HA 0.646 4.986 4.340 0.001 0.000 0.257 181 L C 0.416 177.286 176.870 -0.000 0.000 1.033 181 L CA -1.180 53.658 54.840 -0.003 0.000 0.835 181 L CB 2.012 44.120 42.059 0.081 0.000 1.398 181 L HN 0.584 nan 8.230 nan 0.000 0.429 182 T N -3.410 111.167 114.554 0.038 0.000 2.913 182 T HA 0.192 4.542 4.350 0.001 0.000 0.287 182 T C 0.747 175.492 174.700 0.075 0.000 1.008 182 T CA -0.663 61.458 62.100 0.035 0.000 1.067 182 T CB 1.533 70.422 68.868 0.036 0.000 0.996 182 T HN 0.677 nan 8.240 nan 0.000 0.513 183 K N 0.993 121.428 120.400 0.058 0.000 2.113 183 K HA -0.140 4.181 4.320 0.001 0.000 0.208 183 K C 1.913 178.593 176.600 0.134 0.000 1.047 183 K CA 1.708 58.059 56.287 0.107 0.000 0.928 183 K CB -0.598 31.941 32.500 0.065 0.000 0.716 183 K HN 0.613 nan 8.250 nan 0.000 0.446 184 V N 0.921 120.882 119.914 0.078 0.000 2.261 184 V HA -0.228 3.892 4.120 0.001 0.000 0.246 184 V C 2.325 178.452 176.094 0.054 0.000 1.047 184 V CA 2.241 64.572 62.300 0.052 0.000 1.015 184 V CB -0.759 31.081 31.823 0.029 0.000 0.642 184 V HN 0.373 nan 8.190 nan 0.000 0.446 185 E N -0.152 120.098 120.200 0.083 0.000 2.085 185 E HA -0.261 4.090 4.350 0.001 0.000 0.194 185 E C 2.040 178.752 176.600 0.186 0.000 0.994 185 E CA 1.658 58.124 56.400 0.110 0.000 0.801 185 E CB -0.570 29.218 29.700 0.148 0.000 0.743 185 E HN 0.676 nan 8.360 nan 0.000 0.453 186 Y N 1.333 121.692 120.300 0.099 0.000 2.128 186 Y HA -0.143 4.407 4.550 0.001 0.000 0.284 186 Y C 1.522 177.527 175.900 0.174 0.000 1.154 186 Y CA 2.142 60.336 58.100 0.156 0.000 1.149 186 Y CB -0.260 38.221 38.460 0.036 0.000 0.976 186 Y HN 0.088 nan 8.280 nan 0.000 0.505 187 E N -0.155 120.027 120.200 -0.028 0.000 2.485 187 E HA -0.028 4.322 4.350 0.001 0.000 0.194 187 E C 1.284 177.788 176.600 -0.160 0.000 1.098 187 E CA -0.008 56.303 56.400 -0.149 0.000 0.878 187 E CB -0.014 29.667 29.700 -0.031 0.000 0.939 187 E HN 0.432 nan 8.360 nan 0.000 0.503 188 R N 0.262 120.612 120.500 -0.251 0.000 2.427 188 R HA 0.136 4.477 4.340 0.001 0.000 0.262 188 R C -0.253 175.610 176.300 -0.727 0.000 0.943 188 R CA 0.167 55.990 56.100 -0.462 0.000 1.081 188 R CB 0.375 30.355 30.300 -0.533 0.000 1.166 188 R HN 0.099 nan 8.270 nan 0.000 0.534 189 H N -1.810 117.234 119.070 -0.045 0.000 3.046 189 H HA 0.246 4.803 4.556 0.001 0.000 0.361 189 H C -0.102 175.161 175.328 -0.108 0.000 1.235 189 H CA -0.863 55.115 56.048 -0.116 0.000 1.146 189 H CB 1.373 31.004 29.762 -0.219 0.000 1.859 189 H HN -0.137 nan 8.280 nan 0.000 0.548 190 N N 0.295 118.978 118.700 -0.028 0.000 2.523 190 N HA -0.001 4.740 4.740 0.001 0.000 0.209 190 N C 0.439 175.916 175.510 -0.056 0.000 1.039 190 N CA 0.078 53.123 53.050 -0.009 0.000 1.002 190 N CB 0.665 39.142 38.487 -0.017 0.000 1.270 190 N HN 0.276 nan 8.380 nan 0.000 0.481 191 L N 1.395 122.495 121.223 -0.204 0.000 2.326 191 L HA 0.266 4.606 4.340 0.001 0.000 0.278 191 L C -1.366 175.207 176.870 -0.495 0.000 1.092 191 L CA -0.275 54.424 54.840 -0.236 0.000 0.810 191 L CB 0.249 42.209 42.059 -0.165 0.000 1.153 191 L HN 0.084 nan 8.230 nan 0.000 0.439 192 Y N 2.902 122.945 120.300 -0.428 0.000 2.331 192 Y HA 0.564 5.115 4.550 0.001 0.000 0.334 192 Y C 0.005 175.739 175.900 -0.276 0.000 0.960 192 Y CA -0.598 57.282 58.100 -0.368 0.000 1.130 192 Y CB 2.169 40.260 38.460 -0.615 0.000 1.164 192 Y HN 0.517 nan 8.280 nan 0.000 0.458 193 T N 2.977 117.544 114.554 0.021 0.000 2.861 193 T HA 0.433 4.784 4.350 0.001 0.000 0.287 193 T C -0.953 173.661 174.700 -0.144 0.000 1.003 193 T CA -0.689 61.377 62.100 -0.057 0.000 0.977 193 T CB 0.552 69.368 68.868 -0.087 0.000 0.996 193 T HN 0.749 nan 8.240 nan 0.000 0.448 194 c N 2.243 120.624 118.600 -0.365 0.000 2.322 194 c HA 0.777 5.347 4.570 0.001 0.000 0.324 194 c C -0.080 173.793 174.090 -0.362 0.000 1.284 194 c CA -0.875 55.060 56.329 -0.656 0.000 1.606 194 c CB -0.109 41.718 42.510 -1.138 0.000 2.251 194 c HN 0.954 nan 8.230 nan 0.000 0.502 195 E N 2.310 122.325 120.200 -0.309 0.000 2.158 195 E HA 0.617 4.968 4.350 0.001 0.000 0.271 195 E C -1.231 175.260 176.600 -0.182 0.000 0.911 195 E CA -0.418 55.867 56.400 -0.191 0.000 0.767 195 E CB 1.849 31.468 29.700 -0.135 0.000 1.120 195 E HN 0.730 nan 8.360 nan 0.000 0.405 196 V N 4.841 124.666 119.914 -0.147 0.000 2.409 196 V HA 0.332 4.453 4.120 0.001 0.000 0.291 196 V C -0.433 175.606 176.094 -0.091 0.000 1.020 196 V CA -0.725 61.492 62.300 -0.138 0.000 0.848 196 V CB 1.754 33.484 31.823 -0.155 0.000 0.990 196 V HN 0.443 nan 8.190 nan 0.000 0.430 197 V N 4.829 124.694 119.914 -0.080 0.000 2.448 197 V HA 0.609 4.729 4.120 0.001 0.000 0.295 197 V C -0.752 175.335 176.094 -0.012 0.000 1.025 197 V CA -0.442 61.831 62.300 -0.045 0.000 0.859 197 V CB 1.685 33.474 31.823 -0.056 0.000 0.988 197 V HN 1.023 nan 8.190 nan 0.000 0.431 198 H N 2.505 121.516 119.070 -0.098 0.000 3.079 198 H HA 0.346 4.902 4.556 0.001 0.000 0.356 198 H C 0.741 176.042 175.328 -0.044 0.000 1.221 198 H CA -0.650 55.343 56.048 -0.091 0.000 1.185 198 H CB 1.712 31.401 29.762 -0.121 0.000 1.882 198 H HN 0.442 nan 8.280 nan 0.000 0.543 199 K N 0.644 120.881 120.400 -0.271 0.000 2.163 199 K HA -0.179 4.141 4.320 0.001 0.000 0.210 199 K C 1.369 178.033 176.600 0.107 0.000 1.048 199 K CA 2.284 58.529 56.287 -0.070 0.000 0.928 199 K CB -0.348 32.084 32.500 -0.114 0.000 0.716 199 K HN 0.780 nan 8.250 nan 0.000 0.459 200 T N -2.158 112.583 114.554 0.312 0.000 3.098 200 T HA -0.006 4.345 4.350 0.001 0.000 0.266 200 T C 0.810 175.574 174.700 0.107 0.000 1.145 200 T CA 0.235 62.459 62.100 0.207 0.000 1.092 200 T CB 0.150 69.137 68.868 0.199 0.000 0.908 200 T HN 0.005 nan 8.240 nan 0.000 0.526 201 S N -0.028 115.724 115.700 0.087 0.000 2.562 201 S HA 0.457 4.927 4.470 0.001 0.000 0.274 201 S C 0.966 175.582 174.600 0.026 0.000 1.160 201 S CA -0.151 58.075 58.200 0.044 0.000 0.933 201 S CB 1.550 64.768 63.200 0.031 0.000 1.100 201 S HN 0.323 nan 8.310 nan 0.000 0.468 202 S N 2.940 118.649 115.700 0.014 0.000 2.371 202 S HA 0.016 4.486 4.470 0.001 0.000 0.224 202 S C 0.852 175.449 174.600 -0.004 0.000 1.029 202 S CA 0.843 59.044 58.200 0.003 0.000 0.978 202 S CB -0.729 62.472 63.200 0.001 0.000 0.833 202 S HN 1.053 nan 8.310 nan 0.000 0.466 203 S N 3.968 119.665 115.700 -0.004 0.000 2.545 203 S HA 0.507 4.978 4.470 0.001 0.000 0.275 203 S C -2.560 172.031 174.600 -0.015 0.000 1.299 203 S CA -1.486 56.707 58.200 -0.011 0.000 1.048 203 S CB 0.388 63.581 63.200 -0.011 0.000 0.938 203 S HN 0.349 nan 8.310 nan 0.000 0.496 204 P HA 0.160 nan 4.420 nan 0.000 0.271 204 P C -0.602 176.674 177.300 -0.041 0.000 1.218 204 P CA -0.482 62.597 63.100 -0.035 0.000 0.780 204 P CB 0.480 32.152 31.700 -0.047 0.000 0.901 205 V N 3.726 123.611 119.914 -0.049 0.000 2.470 205 V HA 0.078 4.199 4.120 0.001 0.000 0.276 205 V C 0.618 176.668 176.094 -0.072 0.000 1.040 205 V CA -0.092 62.176 62.300 -0.053 0.000 1.008 205 V CB 0.962 32.752 31.823 -0.056 0.000 0.990 205 V HN 0.259 nan 8.190 nan 0.000 0.477 206 V N 5.684 125.560 119.914 -0.062 0.000 2.409 206 V HA 0.541 4.661 4.120 0.001 0.000 0.291 206 V C -0.111 175.944 176.094 -0.064 0.000 1.020 206 V CA -0.762 61.494 62.300 -0.073 0.000 0.848 206 V CB 1.684 33.471 31.823 -0.060 0.000 0.990 206 V HN 0.812 nan 8.190 nan 0.000 0.430 207 K N 3.002 123.353 120.400 -0.082 0.000 2.397 207 K HA 0.824 5.145 4.320 0.001 0.000 0.253 207 K C -0.613 175.958 176.600 -0.049 0.000 0.932 207 K CA -0.243 56.010 56.287 -0.057 0.000 0.795 207 K CB 2.175 34.639 32.500 -0.060 0.000 1.159 207 K HN 0.914 nan 8.250 nan 0.000 0.424 208 S N 1.523 117.221 115.700 -0.003 0.000 2.570 208 S HA 0.789 5.260 4.470 0.001 0.000 0.270 208 S C -1.199 173.460 174.600 0.099 0.000 1.149 208 S CA -1.052 57.145 58.200 -0.005 0.000 0.837 208 S CB 0.651 63.814 63.200 -0.063 0.000 1.124 208 S HN 0.428 nan 8.310 nan 0.000 0.465 209 F N -0.106 119.911 119.950 0.111 0.000 2.593 209 F HA 0.675 5.203 4.527 0.001 0.000 0.320 209 F C -0.537 175.359 175.800 0.159 0.000 1.060 209 F CA -1.033 57.032 58.000 0.108 0.000 0.940 209 F CB 1.490 40.552 39.000 0.104 0.000 1.268 209 F HN 0.784 nan 8.300 nan 0.000 0.475 210 N N 2.717 121.609 118.700 0.319 0.000 2.469 210 N HA 0.278 5.019 4.740 0.001 0.000 0.253 210 N C -0.129 175.602 175.510 0.370 0.000 0.970 210 N CA -0.603 52.588 53.050 0.234 0.000 0.940 210 N CB 1.031 39.590 38.487 0.120 0.000 1.128 210 N HN 0.779 nan 8.380 nan 0.000 0.503 211 R N 0.000 120.743 120.500 0.404 0.000 2.786 211 R HA 0.000 4.340 4.340 0.001 0.000 0.208 211 R CA 0.000 56.282 56.100 0.303 0.000 0.921 211 R CB 0.000 30.377 30.300 0.128 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535