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 2aju_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 0.000 176.233 176.300 -0.112 0.000 2.045 1 D CA 0.000 53.900 54.000 -0.166 0.000 0.868 1 D CB 0.000 40.667 40.800 -0.221 0.000 0.688 2 I N 0.538 121.035 120.570 -0.122 0.000 2.683 2 I HA 0.176 4.344 4.170 -0.003 0.000 0.286 2 I C -0.105 175.994 176.117 -0.030 0.000 1.175 2 I CA -0.305 60.955 61.300 -0.066 0.000 1.429 2 I CB 0.574 38.536 38.000 -0.064 0.000 1.371 2 I HN 0.157 nan 8.210 nan 0.000 0.569 3 V N 7.828 127.739 119.914 -0.004 0.000 2.406 3 V HA 0.280 4.398 4.120 -0.003 0.000 0.272 3 V C 0.273 176.392 176.094 0.043 0.000 1.043 3 V CA -0.451 61.860 62.300 0.018 0.000 0.915 3 V CB 1.101 32.934 31.823 0.018 0.000 0.988 3 V HN 0.367 nan 8.190 nan 0.000 0.466 4 I N 4.332 124.937 120.570 0.058 0.000 2.354 4 I HA 0.483 4.651 4.170 -0.003 0.000 0.292 4 I C 0.309 176.480 176.117 0.091 0.000 0.989 4 I CA 0.014 61.363 61.300 0.082 0.000 1.188 4 I CB 1.688 39.734 38.000 0.076 0.000 1.342 4 I HN 0.540 nan 8.210 nan 0.000 0.457 5 T N 6.493 121.105 114.554 0.096 0.000 2.863 5 T HA 0.523 4.871 4.350 -0.003 0.000 0.285 5 T C -0.267 174.502 174.700 0.115 0.000 1.009 5 T CA -0.686 61.471 62.100 0.094 0.000 0.989 5 T CB 2.175 71.086 68.868 0.072 0.000 1.004 5 T HN 0.434 nan 8.240 nan 0.000 0.455 6 Q N 1.412 121.285 119.800 0.122 0.000 2.377 6 Q HA 0.409 4.747 4.340 -0.003 0.000 0.271 6 Q C -1.101 174.973 176.000 0.123 0.000 1.077 6 Q CA -1.121 54.772 55.803 0.150 0.000 0.820 6 Q CB 1.872 30.715 28.738 0.174 0.000 1.347 6 Q HN 0.537 nan 8.270 nan 0.000 0.444 7 D N 2.283 122.761 120.400 0.130 0.000 2.255 7 D HA 0.054 4.692 4.640 -0.003 0.000 0.249 7 D C -0.086 176.266 176.300 0.088 0.000 1.078 7 D CA -0.112 53.945 54.000 0.094 0.000 0.896 7 D CB 1.066 41.916 40.800 0.083 0.000 1.194 7 D HN 0.464 nan 8.370 nan 0.000 0.429 8 E N 1.155 121.394 120.200 0.066 0.000 2.373 8 E HA 0.247 4.595 4.350 -0.003 0.000 0.263 8 E C -0.427 176.203 176.600 0.050 0.000 1.073 8 E CA -0.547 55.888 56.400 0.058 0.000 0.894 8 E CB 0.991 30.719 29.700 0.046 0.000 1.008 8 E HN 0.320 nan 8.360 nan 0.000 0.420 9 L N 2.779 124.031 121.223 0.048 0.000 2.265 9 L HA 0.084 4.422 4.340 -0.003 0.000 0.288 9 L C 0.856 177.748 176.870 0.036 0.000 1.058 9 L CA -0.273 54.589 54.840 0.037 0.000 0.809 9 L CB 1.251 43.331 42.059 0.035 0.000 1.179 9 L HN 0.685 nan 8.230 nan 0.000 0.429 10 S N 1.800 117.517 115.700 0.028 0.000 2.489 10 S HA 0.073 4.541 4.470 -0.003 0.000 0.228 10 S C 0.468 175.086 174.600 0.029 0.000 0.995 10 S CA 0.478 58.693 58.200 0.025 0.000 0.934 10 S CB -0.126 63.085 63.200 0.018 0.000 0.771 10 S HN 0.601 nan 8.310 nan 0.000 0.522 11 N N 1.030 119.750 118.700 0.034 0.000 2.229 11 N HA 0.425 5.163 4.740 -0.003 0.000 0.298 11 N C -3.029 172.516 175.510 0.058 0.000 1.114 11 N CA -1.459 51.617 53.050 0.043 0.000 0.776 11 N CB 1.680 40.187 38.487 0.033 0.000 1.501 11 N HN -0.022 nan 8.380 nan 0.000 0.474 12 P HA 0.209 nan 4.420 nan 0.000 0.274 12 P C -0.692 176.648 177.300 0.067 0.000 1.231 12 P CA -0.280 62.885 63.100 0.108 0.000 0.790 12 P CB 0.933 32.748 31.700 0.192 0.000 0.951 13 V N 2.015 121.957 119.914 0.046 0.000 2.417 13 V HA 0.232 4.350 4.120 -0.003 0.000 0.291 13 V C 0.642 176.733 176.094 -0.005 0.000 1.024 13 V CA -0.382 61.924 62.300 0.010 0.000 0.861 13 V CB 1.424 33.240 31.823 -0.011 0.000 0.985 13 V HN 0.568 nan 8.190 nan 0.000 0.436 14 T N 3.044 117.589 114.554 -0.015 0.000 2.907 14 T HA 0.114 4.462 4.350 -0.003 0.000 0.298 14 T C 0.584 175.260 174.700 -0.041 0.000 1.017 14 T CA 0.177 62.258 62.100 -0.032 0.000 1.118 14 T CB 1.036 69.888 68.868 -0.026 0.000 0.948 14 T HN 0.765 nan 8.240 nan 0.000 0.531 15 S N 1.570 117.240 115.700 -0.050 0.000 2.593 15 S HA 0.314 4.782 4.470 -0.003 0.000 0.300 15 S C 1.573 176.145 174.600 -0.046 0.000 1.267 15 S CA 1.032 59.204 58.200 -0.048 0.000 1.065 15 S CB -0.633 62.537 63.200 -0.049 0.000 0.807 15 S HN 1.160 nan 8.310 nan 0.000 0.499 16 G N 3.847 112.616 108.800 -0.052 0.000 2.279 16 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.223 16 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.223 16 G C -0.034 174.831 174.900 -0.057 0.000 1.015 16 G CA 0.187 45.255 45.100 -0.052 0.000 0.621 16 G HN 0.701 nan 8.290 nan 0.000 0.506 17 E N 0.901 121.068 120.200 -0.055 0.000 2.409 17 E HA 0.532 4.880 4.350 -0.003 0.000 0.257 17 E C 0.024 176.576 176.600 -0.081 0.000 1.150 17 E CA 0.402 56.767 56.400 -0.058 0.000 0.942 17 E CB 0.722 30.394 29.700 -0.046 0.000 0.979 17 E HN 0.262 nan 8.360 nan 0.000 0.447 18 S N 0.323 115.971 115.700 -0.087 0.000 2.621 18 S HA 0.568 5.036 4.470 -0.003 0.000 0.302 18 S C -1.013 173.520 174.600 -0.110 0.000 1.093 18 S CA -0.799 57.331 58.200 -0.116 0.000 1.017 18 S CB 1.966 65.097 63.200 -0.114 0.000 1.077 18 S HN 0.282 nan 8.310 nan 0.000 0.517 19 V N 2.014 121.842 119.914 -0.143 0.000 2.932 19 V HA 0.715 4.833 4.120 -0.003 0.000 0.307 19 V C -1.021 174.974 176.094 -0.165 0.000 1.147 19 V CA -0.573 61.648 62.300 -0.131 0.000 0.951 19 V CB 2.326 34.075 31.823 -0.123 0.000 1.031 19 V HN 1.035 nan 8.190 nan 0.000 0.426 20 S N 6.753 122.376 115.700 -0.128 0.000 2.475 20 S HA 0.815 5.283 4.470 -0.003 0.000 0.298 20 S C -0.710 173.815 174.600 -0.125 0.000 1.119 20 S CA -0.667 57.450 58.200 -0.138 0.000 1.085 20 S CB 1.476 64.623 63.200 -0.087 0.000 1.028 20 S HN 0.657 nan 8.310 nan 0.000 0.489 21 I N 2.576 123.042 120.570 -0.174 0.000 2.509 21 I HA 0.459 4.627 4.170 -0.003 0.000 0.293 21 I C -0.144 176.016 176.117 0.071 0.000 1.020 21 I CA -0.568 60.682 61.300 -0.084 0.000 1.088 21 I CB 2.420 40.298 38.000 -0.204 0.000 1.267 21 I HN 0.901 nan 8.210 nan 0.000 0.430 22 S N 4.443 120.280 115.700 0.229 0.000 2.566 22 S HA 0.823 5.291 4.470 -0.003 0.000 0.298 22 S C -0.582 174.274 174.600 0.427 0.000 1.083 22 S CA -0.755 57.647 58.200 0.336 0.000 0.978 22 S CB 1.963 65.265 63.200 0.171 0.000 1.073 22 S HN 0.844 nan 8.310 nan 0.000 0.491 23 c N 0.811 119.675 118.600 0.441 0.000 3.090 23 c HA 0.923 5.491 4.570 -0.003 0.000 0.305 23 c C -0.809 173.428 174.090 0.245 0.000 1.292 23 c CA -0.781 55.727 56.329 0.298 0.000 1.482 23 c CB 0.993 43.598 42.510 0.158 0.000 1.897 23 c HN 1.155 nan 8.230 nan 0.000 0.469 24 R N 0.887 121.493 120.500 0.176 0.000 2.673 24 R HA 0.716 5.054 4.340 -0.003 0.000 0.281 24 R C -1.008 175.381 176.300 0.148 0.000 0.991 24 R CA 0.094 56.234 56.100 0.068 0.000 0.896 24 R CB 2.301 32.618 30.300 0.029 0.000 1.201 24 R HN 1.010 nan 8.270 nan 0.000 0.457 25 S N 0.156 115.945 115.700 0.147 0.000 2.501 25 S HA 0.182 4.650 4.470 -0.003 0.000 0.301 25 S C 0.734 175.376 174.600 0.070 0.000 1.096 25 S CA -0.530 57.767 58.200 0.161 0.000 1.063 25 S CB 1.455 64.827 63.200 0.287 0.000 1.042 25 S HN 0.688 nan 8.310 nan 0.000 0.494 26 S N 3.356 119.085 115.700 0.050 0.000 2.603 26 S HA 0.009 4.477 4.470 -0.003 0.000 0.229 26 S C 1.013 175.625 174.600 0.020 0.000 0.972 26 S CA 0.784 58.998 58.200 0.023 0.000 0.935 26 S CB -0.438 62.770 63.200 0.012 0.000 0.769 26 S HN 0.854 nan 8.310 nan 0.000 0.536 27 K N 0.203 120.643 120.400 0.067 0.000 2.589 27 K HA 0.109 4.427 4.320 -0.003 0.000 0.218 27 K C 0.114 176.760 176.600 0.076 0.000 1.468 27 K CA 0.495 56.817 56.287 0.059 0.000 1.002 27 K CB -0.043 32.477 32.500 0.033 0.000 1.200 27 K HN 0.282 nan 8.250 nan 0.000 0.614 28 D N 1.337 121.805 120.400 0.113 0.000 2.328 28 D HA 0.109 4.747 4.640 -0.003 0.000 0.226 28 D C 1.177 177.544 176.300 0.111 0.000 1.066 28 D CA 0.703 54.773 54.000 0.116 0.000 0.861 28 D CB 0.375 41.267 40.800 0.153 0.000 0.912 28 D HN 0.430 nan 8.370 nan 0.000 0.521 29 G N 0.417 109.284 108.800 0.112 0.000 2.184 29 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.264 29 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.264 29 G C 0.288 175.245 174.900 0.096 0.000 0.975 29 G CA 0.064 45.219 45.100 0.092 0.000 0.642 29 G HN 0.478 nan 8.290 nan 0.000 0.536 30 R N 0.107 120.690 120.500 0.138 0.000 2.536 30 R HA 0.594 4.932 4.340 -0.003 0.000 0.279 30 R C -0.493 175.883 176.300 0.127 0.000 1.001 30 R CA -0.171 55.963 56.100 0.058 0.000 1.027 30 R CB 1.051 31.309 30.300 -0.070 0.000 1.096 30 R HN 0.114 nan 8.270 nan 0.000 0.502 31 T N 2.586 117.147 114.554 0.011 0.000 2.772 31 T HA 0.233 4.581 4.350 -0.003 0.000 0.288 31 T C -0.928 173.754 174.700 -0.030 0.000 0.994 31 T CA -0.401 61.760 62.100 0.102 0.000 0.951 31 T CB 0.299 69.239 68.868 0.120 0.000 0.933 31 T HN 0.328 nan 8.240 nan 0.000 0.447 32 Y N 4.227 124.543 120.300 0.026 0.000 2.714 32 Y HA 0.432 4.980 4.550 -0.003 0.000 0.333 32 Y C 0.081 175.955 175.900 -0.044 0.000 1.220 32 Y CA -0.843 57.293 58.100 0.060 0.000 1.513 32 Y CB 0.192 38.746 38.460 0.157 0.000 1.435 32 Y HN 0.286 nan 8.280 nan 0.000 0.489 33 L N 3.692 124.839 121.223 -0.127 0.000 2.438 33 L HA 0.551 4.889 4.340 -0.003 0.000 0.270 33 L C -1.631 175.073 176.870 -0.278 0.000 0.972 33 L CA -0.407 54.224 54.840 -0.349 0.000 0.831 33 L CB 1.627 43.182 42.059 -0.841 0.000 1.273 33 L HN 0.416 nan 8.230 nan 0.000 0.405 34 N N 3.738 122.281 118.700 -0.262 0.000 2.370 34 N HA 0.494 5.232 4.740 -0.003 0.000 0.303 34 N C -1.523 173.810 175.510 -0.296 0.000 1.103 34 N CA -0.125 52.783 53.050 -0.237 0.000 0.848 34 N CB 1.590 39.933 38.487 -0.240 0.000 1.235 34 N HN 0.496 nan 8.380 nan 0.000 0.496 35 W N 0.880 122.078 121.300 -0.170 0.000 2.632 35 W HA 0.538 5.196 4.660 -0.003 0.000 0.328 35 W C -0.670 175.731 176.519 -0.196 0.000 1.044 35 W CA -0.541 56.796 57.345 -0.013 0.000 1.225 35 W CB 0.980 30.474 29.460 0.057 0.000 1.396 35 W HN 0.304 nan 8.180 nan 0.000 0.499 36 F N 3.165 123.382 119.950 0.445 0.000 2.561 36 F HA 0.582 5.107 4.527 -0.003 0.000 0.321 36 F C -0.463 175.467 175.800 0.216 0.000 1.065 36 F CA -1.304 56.862 58.000 0.277 0.000 0.934 36 F CB 1.427 40.585 39.000 0.264 0.000 1.215 36 F HN -0.037 nan 8.300 nan 0.000 0.471 37 L N 2.416 123.744 121.223 0.176 0.000 2.322 37 L HA 0.489 4.827 4.340 -0.003 0.000 0.281 37 L C -0.845 176.007 176.870 -0.029 0.000 1.014 37 L CA -0.393 54.333 54.840 -0.191 0.000 0.815 37 L CB 1.648 43.469 42.059 -0.396 0.000 1.247 37 L HN 0.694 nan 8.230 nan 0.000 0.421 38 Q N 4.758 124.545 119.800 -0.022 0.000 2.425 38 Q HA 0.451 4.789 4.340 -0.003 0.000 0.254 38 Q C -0.749 175.231 176.000 -0.032 0.000 1.032 38 Q CA -0.572 55.251 55.803 0.033 0.000 0.798 38 Q CB 0.745 29.583 28.738 0.167 0.000 1.210 38 Q HN 0.697 nan 8.270 nan 0.000 0.491 39 R N 3.311 123.787 120.500 -0.040 0.000 2.615 39 R HA 0.310 4.648 4.340 -0.003 0.000 0.270 39 R C -2.295 174.003 176.300 -0.004 0.000 1.081 39 R CA -1.712 54.369 56.100 -0.032 0.000 1.154 39 R CB -0.005 30.282 30.300 -0.023 0.000 1.063 39 R HN 0.458 nan 8.270 nan 0.000 0.519 40 P HA -0.031 nan 4.420 nan 0.000 0.263 40 P C 0.390 177.696 177.300 0.010 0.000 1.195 40 P CA 1.011 64.121 63.100 0.016 0.000 0.762 40 P CB 0.539 32.249 31.700 0.017 0.000 0.799 41 G N 1.535 110.344 108.800 0.015 0.000 2.162 41 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 41 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 41 G C 0.119 175.017 174.900 -0.003 0.000 0.976 41 G CA -0.156 44.948 45.100 0.007 0.000 0.655 41 G HN 0.569 nan 8.290 nan 0.000 0.533 42 Q N -0.123 119.674 119.800 -0.005 0.000 2.306 42 Q HA 0.623 4.961 4.340 -0.003 0.000 0.269 42 Q C 0.027 176.014 176.000 -0.021 0.000 1.053 42 Q CA -0.510 55.286 55.803 -0.012 0.000 0.879 42 Q CB 1.635 30.367 28.738 -0.010 0.000 1.344 42 Q HN 0.254 nan 8.270 nan 0.000 0.464 43 S N 1.897 117.580 115.700 -0.027 0.000 2.585 43 S HA 0.254 4.722 4.470 -0.003 0.000 0.273 43 S C -2.255 172.326 174.600 -0.032 0.000 1.339 43 S CA -0.894 57.279 58.200 -0.046 0.000 1.028 43 S CB 0.038 63.213 63.200 -0.041 0.000 0.906 43 S HN 0.341 nan 8.310 nan 0.000 0.528 44 P HA 0.058 nan 4.420 nan 0.000 0.266 44 P C -0.740 176.638 177.300 0.130 0.000 1.195 44 P CA 0.027 63.125 63.100 -0.003 0.000 0.768 44 P CB 0.294 31.852 31.700 -0.238 0.000 0.838 45 Q N 2.571 122.499 119.800 0.213 0.000 2.331 45 Q HA 0.383 4.721 4.340 -0.003 0.000 0.267 45 Q C -1.122 175.004 176.000 0.210 0.000 1.006 45 Q CA -1.110 54.793 55.803 0.166 0.000 0.818 45 Q CB 1.117 29.874 28.738 0.032 0.000 1.276 45 Q HN 0.285 nan 8.270 nan 0.000 0.450 46 L N 4.814 126.094 121.223 0.095 0.000 2.455 46 L HA 0.089 4.427 4.340 -0.003 0.000 0.272 46 L C -0.254 176.511 176.870 -0.174 0.000 1.174 46 L CA 0.768 55.441 54.840 -0.278 0.000 0.869 46 L CB 0.488 42.371 42.059 -0.293 0.000 1.130 46 L HN 0.912 nan 8.230 nan 0.000 0.474 47 L N 5.098 126.211 121.223 -0.185 0.000 2.433 47 L HA 0.308 4.646 4.340 -0.003 0.000 0.200 47 L C -0.055 176.796 176.870 -0.032 0.000 1.059 47 L CA 0.061 54.827 54.840 -0.124 0.000 0.835 47 L CB 0.110 42.089 42.059 -0.133 0.000 1.076 47 L HN 0.440 nan 8.230 nan 0.000 0.481 48 I N -0.332 120.244 120.570 0.010 0.000 2.619 48 I HA 0.302 4.470 4.170 -0.003 0.000 0.292 48 I C -1.092 175.046 176.117 0.036 0.000 1.100 48 I CA -0.643 60.685 61.300 0.046 0.000 1.043 48 I CB 1.840 39.944 38.000 0.173 0.000 1.239 48 I HN 0.006 nan 8.210 nan 0.000 0.420 49 Y N 3.173 123.397 120.300 -0.126 0.000 2.633 49 Y HA 0.738 5.287 4.550 -0.002 0.000 0.339 49 Y C 0.450 176.253 175.900 -0.162 0.000 1.045 49 Y CA -1.742 56.245 58.100 -0.188 0.000 1.098 49 Y CB 0.993 39.306 38.460 -0.244 0.000 1.296 49 Y HN 0.420 nan 8.280 nan 0.000 0.494 50 L N 2.674 123.804 121.223 -0.156 0.000 3.737 50 L HA -0.400 3.938 4.340 -0.003 0.000 0.418 50 L C 1.210 177.954 176.870 -0.210 0.000 1.216 50 L CA 0.978 55.651 54.840 -0.279 0.000 0.915 50 L CB -0.894 40.966 42.059 -0.332 0.000 1.834 50 L HN 1.072 nan 8.230 nan 0.000 0.943 51 M N -1.481 118.034 119.600 -0.143 0.000 2.848 51 M HA -0.389 4.089 4.480 -0.003 0.000 0.162 51 M C 1.027 177.355 176.300 0.046 0.000 0.676 51 M CA 2.598 57.876 55.300 -0.037 0.000 0.620 51 M CB -1.123 31.478 32.600 0.002 0.000 2.258 51 M HN 0.748 nan 8.290 nan 0.000 0.266 52 S N -2.139 113.525 115.700 -0.060 0.000 2.820 52 S HA 0.269 4.737 4.470 -0.003 0.000 0.265 52 S C 0.184 174.698 174.600 -0.144 0.000 1.043 52 S CA 0.187 58.356 58.200 -0.052 0.000 1.245 52 S CB 0.819 64.004 63.200 -0.026 0.000 1.187 52 S HN 0.417 nan 8.310 nan 0.000 0.673 53 T N 3.547 117.914 114.554 -0.312 0.000 2.743 53 T HA 0.391 4.739 4.350 -0.003 0.000 0.293 53 T C -0.123 174.346 174.700 -0.384 0.000 0.945 53 T CA -0.377 61.456 62.100 -0.444 0.000 1.030 53 T CB 0.816 69.179 68.868 -0.841 0.000 0.912 53 T HN 0.233 nan 8.240 nan 0.000 0.483 54 R N 2.014 122.412 120.500 -0.171 0.000 2.442 54 R HA 0.441 4.779 4.340 -0.003 0.000 0.291 54 R C 0.626 176.949 176.300 0.038 0.000 1.069 54 R CA -0.385 55.687 56.100 -0.047 0.000 1.022 54 R CB 0.550 30.851 30.300 0.001 0.000 0.976 54 R HN 0.770 nan 8.270 nan 0.000 0.443 55 A N 2.490 125.378 122.820 0.113 0.000 2.466 55 A HA 0.081 4.399 4.320 -0.003 0.000 0.238 55 A C 0.206 177.835 177.584 0.075 0.000 1.074 55 A CA -0.261 51.870 52.037 0.158 0.000 0.774 55 A CB 0.264 19.301 19.000 0.062 0.000 1.015 55 A HN 0.822 nan 8.150 nan 0.000 0.498 56 S N 0.634 116.370 115.700 0.060 0.000 2.549 56 S HA 0.454 4.922 4.470 -0.003 0.000 0.286 56 S C 1.238 175.849 174.600 0.017 0.000 1.314 56 S CA 0.084 58.304 58.200 0.033 0.000 1.062 56 S CB 0.736 63.947 63.200 0.020 0.000 0.865 56 S HN 2.512 nan 8.310 nan 0.000 0.498 57 G N 1.066 109.878 108.800 0.019 0.000 2.225 57 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.254 57 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.254 57 G C 0.087 175.000 174.900 0.022 0.000 0.988 57 G CA -0.054 45.055 45.100 0.016 0.000 0.625 57 G HN 1.088 nan 8.290 nan 0.000 0.527 58 V N 1.849 121.776 119.914 0.021 0.000 2.614 58 V HA 0.525 4.643 4.120 -0.003 0.000 0.291 58 V C 1.426 177.581 176.094 0.101 0.000 1.049 58 V CA 0.497 62.812 62.300 0.024 0.000 1.038 58 V CB 1.506 33.318 31.823 -0.018 0.000 0.980 58 V HN 0.697 nan 8.190 nan 0.000 0.481 59 S N 2.715 118.526 115.700 0.185 0.000 2.558 59 S HA -0.056 4.412 4.470 -0.003 0.000 0.293 59 S C 1.144 175.872 174.600 0.213 0.000 1.292 59 S CA -0.011 58.322 58.200 0.222 0.000 1.063 59 S CB 0.240 63.630 63.200 0.317 0.000 0.831 59 S HN 0.967 nan 8.310 nan 0.000 0.499 60 D N 3.925 124.382 120.400 0.096 0.000 2.378 60 D HA -0.077 4.561 4.640 -0.003 0.000 0.227 60 D C 1.402 177.700 176.300 -0.003 0.000 1.012 60 D CA 0.611 54.641 54.000 0.050 0.000 0.905 60 D CB -0.180 40.630 40.800 0.017 0.000 0.895 60 D HN 0.599 nan 8.370 nan 0.000 0.532 61 R N -0.793 119.678 120.500 -0.048 0.000 2.280 61 R HA 0.079 4.417 4.340 -0.003 0.000 0.207 61 R C -0.111 175.937 176.300 -0.421 0.000 1.043 61 R CA 0.294 56.243 56.100 -0.252 0.000 1.006 61 R CB -0.140 29.938 30.300 -0.369 0.000 0.885 61 R HN 0.199 nan 8.270 nan 0.000 0.467 62 F N 0.654 120.572 119.950 -0.054 0.000 2.415 62 F HA 0.216 4.741 4.527 -0.003 0.000 0.348 62 F C 0.391 176.135 175.800 -0.092 0.000 1.119 62 F CA -0.646 57.304 58.000 -0.082 0.000 1.069 62 F CB 1.635 40.609 39.000 -0.044 0.000 1.124 62 F HN -0.173 nan 8.300 nan 0.000 0.472 63 S N 1.480 117.181 115.700 0.000 0.000 2.541 63 S HA 0.894 5.362 4.470 -0.003 0.000 0.280 63 S C -0.621 173.937 174.600 -0.069 0.000 1.112 63 S CA -0.895 57.289 58.200 -0.028 0.000 0.925 63 S CB 1.703 64.875 63.200 -0.046 0.000 1.067 63 S HN 0.883 nan 8.310 nan 0.000 0.479 64 G N 0.762 109.547 108.800 -0.025 0.000 2.448 64 G HA2 0.727 4.685 3.960 -0.003 0.000 0.324 64 G HA3 0.727 4.685 3.960 -0.003 0.000 0.324 64 G C -0.524 174.420 174.900 0.073 0.000 1.203 64 G CA -0.512 44.604 45.100 0.025 0.000 0.954 64 G HN 1.494 nan 8.290 nan 0.000 0.480 65 S N -0.285 115.497 115.700 0.136 0.000 2.705 65 S HA 0.978 5.446 4.470 -0.003 0.000 0.280 65 S C -0.041 174.697 174.600 0.230 0.000 1.174 65 S CA -0.018 58.263 58.200 0.134 0.000 0.823 65 S CB 1.769 65.009 63.200 0.067 0.000 1.162 65 S HN 2.443 nan 8.310 nan 0.000 0.487 66 G N 0.353 109.259 108.800 0.178 0.000 2.357 66 G HA2 0.436 4.394 3.960 -0.003 0.000 0.289 66 G HA3 0.436 4.394 3.960 -0.003 0.000 0.289 66 G C -0.345 174.631 174.900 0.126 0.000 1.302 66 G CA 0.020 45.219 45.100 0.165 0.000 0.936 66 G HN 1.824 nan 8.290 nan 0.000 0.513 67 S N -1.450 114.269 115.700 0.032 0.000 2.505 67 S HA 0.698 5.166 4.470 -0.003 0.000 0.273 67 S C 1.751 176.420 174.600 0.116 0.000 1.123 67 S CA 0.768 58.986 58.200 0.030 0.000 1.006 67 S CB 1.040 64.210 63.200 -0.048 0.000 1.243 67 S HN 2.091 nan 8.310 nan 0.000 0.498 68 G N -0.318 108.536 108.800 0.089 0.000 2.712 68 G HA2 0.172 4.130 3.960 -0.003 0.000 0.212 68 G HA3 0.172 4.130 3.960 -0.003 0.000 0.212 68 G C 1.055 176.059 174.900 0.173 0.000 1.142 68 G CA 0.958 46.180 45.100 0.203 0.000 0.789 68 G HN 0.950 nan 8.290 nan 0.000 0.535 69 T N -3.473 110.960 114.554 -0.202 0.000 2.969 69 T HA 0.238 4.586 4.350 -0.003 0.000 0.258 69 T C -0.272 173.916 174.700 -0.854 0.000 0.962 69 T CA -0.173 61.727 62.100 -0.333 0.000 0.903 69 T CB 0.795 69.585 68.868 -0.130 0.000 1.177 69 T HN 0.040 nan 8.240 nan 0.000 0.511 70 D N 0.756 120.549 120.400 -1.012 0.000 2.502 70 D HA 0.633 5.271 4.640 -0.003 0.000 0.249 70 D C -1.453 174.346 176.300 -0.835 0.000 1.092 70 D CA -0.377 53.146 54.000 -0.794 0.000 0.839 70 D CB 1.371 41.989 40.800 -0.304 0.000 1.264 70 D HN 0.197 nan 8.370 nan 0.000 0.511 71 F N 0.344 120.388 119.950 0.157 0.000 2.563 71 F HA 0.647 5.172 4.527 -0.004 0.000 0.316 71 F C 0.223 176.244 175.800 0.369 0.000 1.076 71 F CA -0.868 57.283 58.000 0.253 0.000 0.921 71 F CB 2.214 41.368 39.000 0.257 0.000 1.209 71 F HN -0.012 nan 8.300 nan 0.000 0.462 72 T N 3.095 117.943 114.554 0.490 0.000 2.879 72 T HA 0.512 4.860 4.350 -0.003 0.000 0.290 72 T C -1.470 173.226 174.700 -0.007 0.000 0.993 72 T CA -0.425 61.817 62.100 0.237 0.000 0.975 72 T CB 1.605 70.527 68.868 0.090 0.000 0.981 72 T HN 0.482 nan 8.240 nan 0.000 0.439 73 L N 3.365 124.286 121.223 -0.503 0.000 2.272 73 L HA 0.690 5.028 4.340 -0.003 0.000 0.289 73 L C -0.211 176.394 176.870 -0.443 0.000 1.032 73 L CA -0.469 53.885 54.840 -0.811 0.000 0.810 73 L CB 1.097 42.135 42.059 -1.702 0.000 1.205 73 L HN 0.539 nan 8.230 nan 0.000 0.422 74 E N 4.865 124.890 120.200 -0.292 0.000 2.156 74 E HA 0.460 4.808 4.350 -0.003 0.000 0.279 74 E C -1.242 175.191 176.600 -0.279 0.000 0.965 74 E CA -0.148 56.110 56.400 -0.236 0.000 0.789 74 E CB 0.831 30.435 29.700 -0.160 0.000 1.098 74 E HN 0.580 nan 8.360 nan 0.000 0.397 75 I N 3.711 124.085 120.570 -0.326 0.000 2.328 75 I HA 0.247 4.415 4.170 -0.003 0.000 0.287 75 I C -0.233 175.671 176.117 -0.356 0.000 1.012 75 I CA -0.620 60.404 61.300 -0.459 0.000 1.195 75 I CB 1.557 39.287 38.000 -0.451 0.000 1.350 75 I HN 0.362 nan 8.210 nan 0.000 0.464 76 S N 5.842 121.325 115.700 -0.362 0.000 2.537 76 S HA 0.356 4.824 4.470 -0.003 0.000 0.275 76 S C 0.289 174.754 174.600 -0.225 0.000 1.272 76 S CA -0.601 57.455 58.200 -0.241 0.000 1.050 76 S CB 0.702 63.786 63.200 -0.192 0.000 0.961 76 S HN 0.623 nan 8.310 nan 0.000 0.496 77 R N 0.364 120.770 120.500 -0.155 0.000 3.188 77 R HA -0.134 4.204 4.340 -0.003 0.000 0.247 77 R C -0.523 175.701 176.300 -0.127 0.000 0.918 77 R CA -0.162 55.866 56.100 -0.120 0.000 0.629 77 R CB -2.174 28.067 30.300 -0.099 0.000 1.087 77 R HN 0.400 nan 8.270 nan 0.000 0.462 78 V N 1.407 121.244 119.914 -0.128 0.000 2.752 78 V HA -0.132 3.986 4.120 -0.003 0.000 0.306 78 V C 1.155 177.213 176.094 -0.060 0.000 1.099 78 V CA 0.994 63.232 62.300 -0.104 0.000 1.240 78 V CB 0.536 32.309 31.823 -0.082 0.000 0.887 78 V HN 0.310 nan 8.190 nan 0.000 0.499 79 K N 2.886 123.269 120.400 -0.029 0.000 2.281 79 K HA 0.663 4.981 4.320 -0.003 0.000 0.242 79 K C 1.108 177.712 176.600 0.007 0.000 0.971 79 K CA -0.229 56.052 56.287 -0.010 0.000 0.834 79 K CB 1.719 34.223 32.500 0.007 0.000 1.181 79 K HN 0.598 nan 8.250 nan 0.000 0.435 80 A N 1.366 124.181 122.820 -0.008 0.000 1.948 80 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 80 A C 1.394 178.985 177.584 0.012 0.000 1.177 80 A CA 1.841 53.870 52.037 -0.014 0.000 0.636 80 A CB -0.436 18.542 19.000 -0.036 0.000 0.815 80 A HN 0.779 nan 8.150 nan 0.000 0.449 81 E N 0.337 120.555 120.200 0.030 0.000 2.482 81 E HA -0.029 4.319 4.350 -0.003 0.000 0.196 81 E C 0.688 177.344 176.600 0.094 0.000 1.047 81 E CA 0.637 57.065 56.400 0.046 0.000 0.869 81 E CB -0.092 29.634 29.700 0.044 0.000 0.836 81 E HN 0.534 nan 8.360 nan 0.000 0.520 82 D N -0.197 120.284 120.400 0.135 0.000 2.355 82 D HA -0.030 4.608 4.640 -0.003 0.000 0.218 82 D C 0.354 176.802 176.300 0.246 0.000 1.004 82 D CA 0.116 54.268 54.000 0.254 0.000 0.880 82 D CB 0.134 41.099 40.800 0.276 0.000 0.911 82 D HN 0.043 nan 8.370 nan 0.000 0.528 83 V N -0.010 119.987 119.914 0.139 0.000 2.872 83 V HA 0.444 4.562 4.120 -0.003 0.000 0.307 83 V C 0.781 176.926 176.094 0.084 0.000 1.072 83 V CA 1.283 63.659 62.300 0.125 0.000 1.148 83 V CB 0.711 32.568 31.823 0.055 0.000 0.954 83 V HN 0.445 nan 8.190 nan 0.000 0.490 84 G N 4.293 113.147 108.800 0.090 0.000 2.339 84 G HA2 0.236 4.194 3.960 -0.003 0.000 0.275 84 G HA3 0.236 4.194 3.960 -0.003 0.000 0.275 84 G C -1.464 173.432 174.900 -0.008 0.000 1.323 84 G CA -0.148 44.950 45.100 -0.004 0.000 0.927 84 G HN 1.037 nan 8.290 nan 0.000 0.486 85 V N 0.598 120.446 119.914 -0.111 0.000 2.417 85 V HA 0.610 4.728 4.120 -0.003 0.000 0.291 85 V C -1.087 174.827 176.094 -0.300 0.000 1.024 85 V CA -0.634 61.581 62.300 -0.142 0.000 0.861 85 V CB 1.227 32.940 31.823 -0.182 0.000 0.985 85 V HN 0.580 nan 8.190 nan 0.000 0.436 86 Y N 4.024 124.278 120.300 -0.076 0.000 2.328 86 Y HA 0.615 5.164 4.550 -0.003 0.000 0.337 86 Y C -0.408 175.540 175.900 0.080 0.000 1.008 86 Y CA -0.471 57.710 58.100 0.134 0.000 1.129 86 Y CB 1.239 39.824 38.460 0.209 0.000 1.185 86 Y HN 0.530 nan 8.280 nan 0.000 0.476 87 Y N 1.292 121.899 120.300 0.513 0.000 2.429 87 Y HA 0.527 5.075 4.550 -0.003 0.000 0.342 87 Y C -0.062 176.065 175.900 0.379 0.000 1.004 87 Y CA -0.984 57.367 58.100 0.417 0.000 1.075 87 Y CB 1.314 39.981 38.460 0.346 0.000 1.214 87 Y HN 0.530 nan 8.280 nan 0.000 0.455 88 c N 2.318 121.033 118.600 0.192 0.000 2.351 88 c HA 0.583 5.151 4.570 -0.003 0.000 0.359 88 c C -0.349 173.758 174.090 0.028 0.000 1.193 88 c CA -0.582 55.603 56.329 -0.240 0.000 2.270 88 c CB 1.185 43.342 42.510 -0.590 0.000 2.369 88 c HN 0.783 nan 8.230 nan 0.000 0.553 89 Q N 1.311 121.049 119.800 -0.104 0.000 2.271 89 Q HA 0.408 4.746 4.340 -0.003 0.000 0.268 89 Q C -1.334 174.579 176.000 -0.145 0.000 1.021 89 Q CA -0.311 55.379 55.803 -0.188 0.000 0.802 89 Q CB 1.667 30.213 28.738 -0.320 0.000 1.282 89 Q HN 0.843 nan 8.270 nan 0.000 0.431 90 Q N 2.168 121.909 119.800 -0.099 0.000 2.288 90 Q HA 0.310 4.648 4.340 -0.003 0.000 0.254 90 Q C -1.095 175.034 176.000 0.216 0.000 0.932 90 Q CA -0.005 55.802 55.803 0.006 0.000 0.902 90 Q CB 0.832 29.566 28.738 -0.007 0.000 1.203 90 Q HN 0.640 nan 8.270 nan 0.000 0.415 91 F N 2.675 122.708 119.950 0.137 0.000 2.814 91 F HA 0.301 4.826 4.527 -0.003 0.000 0.326 91 F C 0.254 176.256 175.800 0.337 0.000 1.159 91 F CA -0.442 57.748 58.000 0.317 0.000 1.234 91 F CB 0.969 40.074 39.000 0.175 0.000 1.016 91 F HN 0.619 nan 8.300 nan 0.000 0.510 92 V N 0.368 120.365 119.914 0.138 0.000 3.174 92 V HA 0.157 4.275 4.120 -0.003 0.000 0.254 92 V C 0.061 176.058 176.094 -0.162 0.000 1.120 92 V CA 1.241 63.499 62.300 -0.070 0.000 1.114 92 V CB 0.010 31.825 31.823 -0.012 0.000 0.756 92 V HN 0.464 nan 8.190 nan 0.000 0.467 93 E N -0.560 119.488 120.200 -0.253 0.000 2.388 93 E HA 0.231 4.578 4.350 -0.003 0.000 0.280 93 E C -1.204 174.837 176.600 -0.933 0.000 1.019 93 E CA -0.901 55.239 56.400 -0.434 0.000 0.806 93 E CB 0.685 30.209 29.700 -0.292 0.000 1.246 93 E HN 0.220 nan 8.360 nan 0.000 0.443 94 Y N 0.861 120.507 120.300 -1.090 0.000 2.632 94 Y HA 0.408 4.955 4.550 -0.003 0.000 0.329 94 Y C -2.172 173.384 175.900 -0.574 0.000 1.174 94 Y CA -1.804 55.597 58.100 -1.165 0.000 1.469 94 Y CB 0.475 38.556 38.460 -0.632 0.000 1.242 94 Y HN 0.335 nan 8.280 nan 0.000 0.540 95 P HA 0.253 nan 4.420 nan 0.000 0.287 95 P C -1.146 176.077 177.300 -0.128 0.000 1.835 95 P CA -0.660 62.286 63.100 -0.257 0.000 1.281 95 P CB -0.420 31.231 31.700 -0.081 0.000 1.750 96 F N -1.246 118.648 119.950 -0.094 0.000 2.907 96 F HA -0.209 4.316 4.527 -0.004 0.000 0.244 96 F C 0.531 176.212 175.800 -0.198 0.000 1.007 96 F CA 0.737 58.658 58.000 -0.130 0.000 0.872 96 F CB -2.889 36.061 39.000 -0.083 0.000 0.767 96 F HN -0.007 nan 8.300 nan 0.000 0.837 97 T N 0.770 115.298 114.554 -0.044 0.000 2.932 97 T HA 0.354 4.702 4.350 -0.003 0.000 0.312 97 T C 0.200 174.838 174.700 -0.103 0.000 1.071 97 T CA 0.067 62.161 62.100 -0.010 0.000 1.128 97 T CB 0.513 69.377 68.868 -0.006 0.000 0.984 97 T HN 0.116 nan 8.240 nan 0.000 0.549 98 F N 0.621 120.608 119.950 0.062 0.000 2.425 98 F HA 0.566 5.090 4.527 -0.003 0.000 0.331 98 F C 1.209 177.067 175.800 0.097 0.000 1.085 98 F CA -0.775 57.267 58.000 0.069 0.000 1.028 98 F CB 0.941 39.937 39.000 -0.007 0.000 1.177 98 F HN 0.670 nan 8.300 nan 0.000 0.487 99 G N -0.109 108.878 108.800 0.311 0.000 2.634 99 G HA2 0.314 4.272 3.960 -0.003 0.000 0.255 99 G HA3 0.314 4.272 3.960 -0.003 0.000 0.255 99 G C 0.524 175.639 174.900 0.359 0.000 1.205 99 G CA -0.169 45.090 45.100 0.264 0.000 0.884 99 G HN 0.735 nan 8.290 nan 0.000 0.549 100 S N -1.078 114.773 115.700 0.253 0.000 2.593 100 S HA 0.452 4.920 4.470 -0.003 0.000 0.217 100 S C 1.114 175.833 174.600 0.198 0.000 0.966 100 S CA 0.507 58.860 58.200 0.254 0.000 0.914 100 S CB -0.512 62.781 63.200 0.156 0.000 0.776 100 S HN 2.333 nan 8.310 nan 0.000 0.523 101 G N -0.145 108.703 108.800 0.080 0.000 2.663 101 G HA2 0.057 4.015 3.960 -0.003 0.000 0.686 101 G HA3 0.057 4.015 3.960 -0.003 0.000 0.686 101 G C -0.732 174.124 174.900 -0.075 0.000 1.246 101 G CA -0.609 44.302 45.100 -0.316 0.000 0.795 101 G HN 0.439 nan 8.290 nan 0.000 0.627 102 T N 1.548 116.085 114.554 -0.029 0.000 2.847 102 T HA 0.503 4.851 4.350 -0.003 0.000 0.291 102 T C 0.197 174.965 174.700 0.112 0.000 0.998 102 T CA -0.593 61.558 62.100 0.084 0.000 0.967 102 T CB 1.567 70.537 68.868 0.169 0.000 0.954 102 T HN 0.713 nan 8.240 nan 0.000 0.441 103 K N 3.413 123.865 120.400 0.086 0.000 2.297 103 K HA 0.404 4.722 4.320 -0.003 0.000 0.286 103 K C -0.487 176.204 176.600 0.152 0.000 1.053 103 K CA -0.750 55.607 56.287 0.116 0.000 0.940 103 K CB 0.449 33.000 32.500 0.086 0.000 1.019 103 K HN 0.356 nan 8.250 nan 0.000 0.475 104 L N 4.240 125.595 121.223 0.220 0.000 2.290 104 L HA 0.262 4.600 4.340 -0.003 0.000 0.284 104 L C -0.529 176.437 176.870 0.160 0.000 1.078 104 L CA 0.359 55.308 54.840 0.183 0.000 0.815 104 L CB 1.081 43.295 42.059 0.259 0.000 1.162 104 L HN 0.710 nan 8.230 nan 0.000 0.435 105 E N 5.006 125.290 120.200 0.140 0.000 2.183 105 E HA 0.366 4.714 4.350 -0.003 0.000 0.271 105 E C -1.146 175.534 176.600 0.134 0.000 0.919 105 E CA -0.916 55.585 56.400 0.169 0.000 0.781 105 E CB 1.205 31.036 29.700 0.219 0.000 1.140 105 E HN 0.519 nan 8.360 nan 0.000 0.402 106 I N 3.844 124.479 120.570 0.109 0.000 2.365 106 I HA 0.210 4.378 4.170 -0.003 0.000 0.291 106 I C 0.371 176.490 176.117 0.004 0.000 1.004 106 I CA -0.313 61.005 61.300 0.030 0.000 1.311 106 I CB 1.003 38.985 38.000 -0.030 0.000 1.401 106 I HN 0.514 nan 8.210 nan 0.000 0.491 107 K N 7.368 127.753 120.400 -0.025 0.000 2.201 107 K HA 0.536 4.854 4.320 -0.003 0.000 0.278 107 K C -0.299 176.142 176.600 -0.266 0.000 1.027 107 K CA -0.468 55.774 56.287 -0.074 0.000 0.909 107 K CB 1.243 33.770 32.500 0.045 0.000 1.062 107 K HN 0.798 nan 8.250 nan 0.000 0.465 108 R N 1.625 121.777 120.500 -0.581 0.000 2.846 108 R HA 0.621 4.959 4.340 -0.003 0.000 0.263 108 R C -1.218 174.926 176.300 -0.260 0.000 1.080 108 R CA -1.083 54.768 56.100 -0.415 0.000 0.961 108 R CB 0.618 30.639 30.300 -0.465 0.000 1.231 108 R HN 0.442 nan 8.270 nan 0.000 0.465 109 A N 1.108 123.868 122.820 -0.100 0.000 2.462 109 A HA 0.175 4.493 4.320 -0.003 0.000 0.243 109 A C -0.584 177.092 177.584 0.154 0.000 1.076 109 A CA -0.204 51.854 52.037 0.034 0.000 0.773 109 A CB -0.198 18.820 19.000 0.030 0.000 1.010 109 A HN 0.658 nan 8.150 nan 0.000 0.493 110 D N 0.643 121.190 120.400 0.246 0.000 2.525 110 D HA 0.373 5.011 4.640 -0.003 0.000 0.235 110 D C 0.188 176.658 176.300 0.283 0.000 1.137 110 D CA 1.658 55.864 54.000 0.343 0.000 0.868 110 D CB 0.652 41.600 40.800 0.246 0.000 1.180 110 D HN 0.752 nan 8.370 nan 0.000 0.465 111 A N 1.201 124.235 122.820 0.356 0.000 2.398 111 A HA 0.680 4.998 4.320 -0.003 0.000 0.301 111 A C -0.339 177.380 177.584 0.224 0.000 1.041 111 A CA -0.682 51.502 52.037 0.246 0.000 0.711 111 A CB 1.503 20.626 19.000 0.204 0.000 1.240 111 A HN 0.555 nan 8.150 nan 0.000 0.420 112 A N 3.682 126.590 122.820 0.146 0.000 2.407 112 A HA 0.697 5.015 4.320 -0.003 0.000 0.248 112 A C -2.227 175.370 177.584 0.022 0.000 1.082 112 A CA -1.256 50.814 52.037 0.054 0.000 0.785 112 A CB -0.370 18.674 19.000 0.075 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.146 nan 4.420 nan 0.000 0.271 113 P C -0.435 176.898 177.300 0.056 0.000 1.216 113 P CA 0.133 63.261 63.100 0.047 0.000 0.776 113 P CB 0.458 32.078 31.700 -0.134 0.000 0.881 114 T N 2.313 116.929 114.554 0.104 0.000 2.729 114 T HA 0.277 4.625 4.350 -0.003 0.000 0.296 114 T C 0.188 174.947 174.700 0.099 0.000 0.928 114 T CA -0.230 61.920 62.100 0.083 0.000 1.045 114 T CB 0.127 69.047 68.868 0.086 0.000 0.902 114 T HN 0.089 nan 8.240 nan 0.000 0.500 115 V N 4.351 124.300 119.914 0.057 0.000 2.398 115 V HA 0.653 4.771 4.120 -0.003 0.000 0.286 115 V C 0.141 176.257 176.094 0.037 0.000 1.026 115 V CA -0.827 61.500 62.300 0.044 0.000 0.868 115 V CB 1.486 33.293 31.823 -0.028 0.000 0.982 115 V HN 1.023 nan 8.190 nan 0.000 0.443 116 S N 5.078 120.824 115.700 0.076 0.000 2.536 116 S HA 0.819 5.286 4.470 -0.003 0.000 0.287 116 S C -0.889 173.599 174.600 -0.185 0.000 1.101 116 S CA -0.665 57.504 58.200 -0.051 0.000 0.950 116 S CB 2.165 65.412 63.200 0.078 0.000 1.056 116 S HN 0.669 nan 8.310 nan 0.000 0.481 117 I N 1.994 122.318 120.570 -0.410 0.000 2.646 117 I HA 0.737 4.905 4.170 -0.003 0.000 0.299 117 I C -1.939 173.803 176.117 -0.624 0.000 1.036 117 I CA -1.360 59.781 61.300 -0.264 0.000 1.074 117 I CB 1.371 39.390 38.000 0.030 0.000 1.258 117 I HN 0.745 nan 8.210 nan 0.000 0.430 118 F N 6.422 126.398 119.950 0.044 0.000 2.539 118 F HA 0.528 5.053 4.527 -0.003 0.000 0.318 118 F C -2.347 173.320 175.800 -0.222 0.000 1.135 118 F CA -2.070 55.868 58.000 -0.103 0.000 0.915 118 F CB 1.414 40.363 39.000 -0.086 0.000 1.176 118 F HN 0.235 nan 8.300 nan 0.000 0.440 119 P HA 0.187 nan 4.420 nan 0.000 0.272 119 P C -2.529 174.601 177.300 -0.283 0.000 1.240 119 P CA -1.055 61.684 63.100 -0.602 0.000 0.791 119 P CB -0.002 31.190 31.700 -0.848 0.000 0.978 120 P HA 0.008 nan 4.420 nan 0.000 0.267 120 P C -0.146 177.027 177.300 -0.211 0.000 1.200 120 P CA 0.195 63.095 63.100 -0.333 0.000 0.772 120 P CB 0.065 31.422 31.700 -0.572 0.000 0.855 121 S N 0.756 116.366 115.700 -0.150 0.000 2.592 121 S HA 0.123 4.591 4.470 -0.003 0.000 0.271 121 S C 1.254 175.804 174.600 -0.084 0.000 1.326 121 S CA -0.281 57.860 58.200 -0.098 0.000 1.024 121 S CB 0.409 63.562 63.200 -0.078 0.000 0.921 121 S HN 0.339 nan 8.310 nan 0.000 0.527 122 S N 1.657 117.326 115.700 -0.052 0.000 2.383 122 S HA -0.165 4.303 4.470 -0.003 0.000 0.229 122 S C 1.688 176.267 174.600 -0.035 0.000 1.030 122 S CA 1.822 60.002 58.200 -0.032 0.000 1.002 122 S CB -0.606 62.584 63.200 -0.017 0.000 0.829 122 S HN 0.859 nan 8.310 nan 0.000 0.467 123 E N 1.200 121.376 120.200 -0.039 0.000 2.077 123 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 123 E C 2.225 178.799 176.600 -0.044 0.000 0.989 123 E CA 1.115 57.493 56.400 -0.036 0.000 0.800 123 E CB -0.185 29.493 29.700 -0.036 0.000 0.746 123 E HN 0.545 nan 8.360 nan 0.000 0.452 124 Q N 0.303 120.065 119.800 -0.063 0.000 2.079 124 Q HA -0.131 4.207 4.340 -0.003 0.000 0.200 124 Q C 2.140 178.099 176.000 -0.068 0.000 0.974 124 Q CA 0.922 56.682 55.803 -0.073 0.000 0.840 124 Q CB -0.022 28.654 28.738 -0.103 0.000 0.898 124 Q HN 0.300 nan 8.270 nan 0.000 0.430 125 L N 0.556 121.736 121.223 -0.072 0.000 2.079 125 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 125 L C 2.722 179.582 176.870 -0.018 0.000 1.081 125 L CA 1.713 56.526 54.840 -0.045 0.000 0.752 125 L CB -0.812 41.231 42.059 -0.026 0.000 0.896 125 L HN 0.450 nan 8.230 nan 0.000 0.433 126 T N -3.635 110.909 114.554 -0.018 0.000 2.833 126 T HA -0.163 4.185 4.350 -0.003 0.000 0.269 126 T C 1.860 176.554 174.700 -0.011 0.000 1.054 126 T CA 1.246 63.340 62.100 -0.009 0.000 1.135 126 T CB -0.495 68.366 68.868 -0.010 0.000 0.869 126 T HN 0.434 nan 8.240 nan 0.000 0.466 127 S N 0.460 116.149 115.700 -0.019 0.000 2.603 127 S HA 0.420 4.888 4.470 -0.003 0.000 0.220 127 S C 1.842 176.433 174.600 -0.015 0.000 0.967 127 S CA 0.378 58.567 58.200 -0.018 0.000 0.920 127 S CB -0.704 62.482 63.200 -0.024 0.000 0.773 127 S HN 1.346 nan 8.310 nan 0.000 0.529 128 G N -0.359 108.433 108.800 -0.013 0.000 2.157 128 G HA2 -0.047 3.911 3.960 -0.003 0.000 0.239 128 G HA3 -0.047 3.911 3.960 -0.003 0.000 0.239 128 G C 0.282 175.174 174.900 -0.012 0.000 0.982 128 G CA -0.275 44.822 45.100 -0.004 0.000 0.650 128 G HN 1.135 nan 8.290 nan 0.000 0.527 129 G N -0.893 107.886 108.800 -0.035 0.000 2.454 129 G HA2 0.875 4.833 3.960 -0.003 0.000 0.329 129 G HA3 0.875 4.833 3.960 -0.003 0.000 0.329 129 G C -0.381 174.454 174.900 -0.109 0.000 1.177 129 G CA -0.101 44.965 45.100 -0.058 0.000 0.951 129 G HN 1.656 nan 8.290 nan 0.000 0.485 130 A N 0.676 123.408 122.820 -0.147 0.000 2.599 130 A HA 0.688 5.006 4.320 -0.003 0.000 0.281 130 A C -0.308 177.107 177.584 -0.281 0.000 1.137 130 A CA -0.451 51.407 52.037 -0.298 0.000 0.767 130 A CB 1.058 19.815 19.000 -0.406 0.000 1.266 130 A HN 0.683 nan 8.150 nan 0.000 0.420 131 S N 0.955 116.497 115.700 -0.263 0.000 2.451 131 S HA 0.601 5.069 4.470 -0.003 0.000 0.301 131 S C -0.072 174.390 174.600 -0.231 0.000 1.116 131 S CA -0.505 57.560 58.200 -0.225 0.000 1.093 131 S CB 1.488 64.591 63.200 -0.162 0.000 1.017 131 S HN 0.633 nan 8.310 nan 0.000 0.482 132 V N 3.733 123.515 119.914 -0.220 0.000 2.435 132 V HA 0.517 4.635 4.120 -0.003 0.000 0.290 132 V C -0.228 175.898 176.094 0.055 0.000 1.030 132 V CA -0.656 61.611 62.300 -0.056 0.000 0.881 132 V CB 1.419 33.242 31.823 0.001 0.000 0.983 132 V HN 0.647 nan 8.190 nan 0.000 0.445 133 V N 3.391 123.415 119.914 0.183 0.000 2.555 133 V HA 0.476 4.594 4.120 -0.003 0.000 0.302 133 V C -0.344 175.857 176.094 0.179 0.000 1.038 133 V CA -0.387 61.974 62.300 0.102 0.000 0.887 133 V CB 1.933 33.654 31.823 -0.171 0.000 0.991 133 V HN 0.995 nan 8.190 nan 0.000 0.434 134 c N 5.020 123.670 118.600 0.084 0.000 2.396 134 c HA 0.695 5.263 4.570 -0.003 0.000 0.321 134 c C -0.547 173.458 174.090 -0.141 0.000 1.233 134 c CA -0.801 55.503 56.329 -0.042 0.000 1.440 134 c CB 0.638 43.052 42.510 -0.160 0.000 2.110 134 c HN 0.689 nan 8.230 nan 0.000 0.473 135 F N 3.893 123.961 119.950 0.196 0.000 2.421 135 F HA 0.688 5.213 4.527 -0.003 0.000 0.337 135 F C -0.039 175.824 175.800 0.104 0.000 1.105 135 F CA -0.970 57.123 58.000 0.156 0.000 1.049 135 F CB 0.990 40.111 39.000 0.202 0.000 1.139 135 F HN 0.193 nan 8.300 nan 0.000 0.479 136 L N 3.714 125.132 121.223 0.325 0.000 2.401 136 L HA 0.378 4.716 4.340 -0.003 0.000 0.263 136 L C -0.701 176.414 176.870 0.408 0.000 1.004 136 L CA -0.218 54.767 54.840 0.242 0.000 0.881 136 L CB 0.906 43.016 42.059 0.085 0.000 1.219 136 L HN 0.530 nan 8.230 nan 0.000 0.441 137 N N 2.605 121.495 118.700 0.318 0.000 2.405 137 N HA 0.408 5.146 4.740 -0.003 0.000 0.299 137 N C -0.506 175.138 175.510 0.223 0.000 1.075 137 N CA -0.828 52.365 53.050 0.239 0.000 0.884 137 N CB 0.969 39.528 38.487 0.118 0.000 1.194 137 N HN 0.492 nan 8.380 nan 0.000 0.491 138 N N 1.275 120.025 118.700 0.083 0.000 2.708 138 N HA -0.184 4.554 4.740 -0.003 0.000 0.255 138 N C -1.315 174.260 175.510 0.108 0.000 1.046 138 N CA 0.807 53.872 53.050 0.024 0.000 0.715 138 N CB -1.179 37.328 38.487 0.033 0.000 0.895 138 N HN 0.395 nan 8.380 nan 0.000 0.545 139 F N -0.989 119.019 119.950 0.097 0.000 2.541 139 F HA 0.815 5.340 4.527 -0.003 0.000 0.331 139 F C -0.382 175.590 175.800 0.285 0.000 1.057 139 F CA -1.301 56.731 58.000 0.053 0.000 0.975 139 F CB 1.149 40.009 39.000 -0.233 0.000 1.246 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 2.271 122.824 120.300 0.421 0.000 2.436 140 Y HA 0.495 5.043 4.550 -0.003 0.000 0.327 140 Y C -3.025 173.193 175.900 0.529 0.000 1.138 140 Y CA -2.133 56.237 58.100 0.450 0.000 1.042 140 Y CB 2.428 41.045 38.460 0.261 0.000 1.302 140 Y HN 0.508 nan 8.280 nan 0.000 0.439 141 P HA 0.213 nan 4.420 nan 0.000 0.297 141 P C -0.470 176.750 177.300 -0.134 0.000 1.307 141 P CA -0.309 62.252 63.100 -0.898 0.000 0.773 141 P CB 1.292 32.599 31.700 -0.655 0.000 1.265 142 K N -0.948 119.201 120.400 -0.418 0.000 2.365 142 K HA 0.019 4.337 4.320 -0.003 0.000 0.199 142 K C -0.062 176.556 176.600 0.031 0.000 1.045 142 K CA 0.775 56.810 56.287 -0.419 0.000 0.962 142 K CB -0.435 31.345 32.500 -1.201 0.000 0.759 142 K HN 0.268 nan 8.250 nan 0.000 0.469 143 D N 1.867 122.243 120.400 -0.040 0.000 2.371 143 D HA 0.198 4.836 4.640 -0.003 0.000 0.256 143 D C -0.359 175.967 176.300 0.043 0.000 1.193 143 D CA 0.324 54.303 54.000 -0.035 0.000 0.881 143 D CB 1.243 41.981 40.800 -0.105 0.000 1.143 143 D HN 0.226 nan 8.370 nan 0.000 0.473 144 I N 1.523 122.118 120.570 0.041 0.000 2.908 144 I HA 0.184 4.352 4.170 -0.003 0.000 0.300 144 I C -1.692 174.439 176.117 0.024 0.000 1.385 144 I CA -0.722 60.572 61.300 -0.011 0.000 1.004 144 I CB 2.630 40.473 38.000 -0.263 0.000 1.309 144 I HN 0.199 nan 8.210 nan 0.000 0.449 145 N N 5.390 124.084 118.700 -0.011 0.000 2.296 145 N HA 0.498 5.236 4.740 -0.003 0.000 0.294 145 N C -2.118 173.377 175.510 -0.024 0.000 1.033 145 N CA -0.318 52.740 53.050 0.014 0.000 0.839 145 N CB 2.752 41.240 38.487 0.001 0.000 1.395 145 N HN 0.409 nan 8.380 nan 0.000 0.479 146 V N 3.248 123.160 119.914 -0.003 0.000 2.495 146 V HA 0.501 4.619 4.120 -0.003 0.000 0.298 146 V C -0.779 175.279 176.094 -0.059 0.000 1.031 146 V CA -0.578 61.674 62.300 -0.080 0.000 0.871 146 V CB 1.501 33.265 31.823 -0.099 0.000 0.988 146 V HN 0.667 nan 8.190 nan 0.000 0.432 147 K N 5.390 125.708 120.400 -0.137 0.000 2.324 147 K HA 0.465 4.783 4.320 -0.003 0.000 0.253 147 K C -1.798 174.704 176.600 -0.164 0.000 0.932 147 K CA -0.646 55.603 56.287 -0.062 0.000 0.799 147 K CB 1.582 34.060 32.500 -0.036 0.000 1.154 147 K HN 0.707 nan 8.250 nan 0.000 0.425 148 W N 2.845 124.135 121.300 -0.016 0.000 2.496 148 W HA 0.420 5.078 4.660 -0.003 0.000 0.327 148 W C -0.186 176.303 176.519 -0.050 0.000 1.086 148 W CA -0.485 56.847 57.345 -0.021 0.000 1.222 148 W CB 1.388 30.846 29.460 -0.003 0.000 1.304 148 W HN 0.237 nan 8.180 nan 0.000 0.547 149 K N 3.584 124.087 120.400 0.172 0.000 2.443 149 K HA 0.573 4.891 4.320 -0.003 0.000 0.252 149 K C -1.087 175.479 176.600 -0.056 0.000 0.933 149 K CA -0.806 55.497 56.287 0.027 0.000 0.792 149 K CB 2.115 34.594 32.500 -0.035 0.000 1.185 149 K HN 0.344 nan 8.250 nan 0.000 0.425 150 I N 2.586 123.045 120.570 -0.185 0.000 2.389 150 I HA 0.114 4.282 4.170 -0.003 0.000 0.288 150 I C -0.420 175.482 176.117 -0.358 0.000 0.999 150 I CA -0.504 60.527 61.300 -0.448 0.000 1.129 150 I CB 1.623 39.243 38.000 -0.632 0.000 1.288 150 I HN 0.667 nan 8.210 nan 0.000 0.444 151 D N 5.393 125.591 120.400 -0.338 0.000 2.737 151 D HA -0.207 4.431 4.640 -0.003 0.000 0.233 151 D C 1.172 177.398 176.300 -0.124 0.000 1.155 151 D CA 1.702 55.594 54.000 -0.180 0.000 0.667 151 D CB -0.844 39.902 40.800 -0.091 0.000 1.060 151 D HN 1.153 nan 8.370 nan 0.000 0.427 152 G N -1.577 107.147 108.800 -0.127 0.000 2.179 152 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.260 152 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.260 152 G C 0.394 175.252 174.900 -0.071 0.000 0.977 152 G CA 0.497 45.546 45.100 -0.085 0.000 0.641 152 G HN 0.560 nan 8.290 nan 0.000 0.533 153 S N 0.476 116.124 115.700 -0.086 0.000 2.442 153 S HA 0.482 4.950 4.470 -0.003 0.000 0.297 153 S C 0.163 174.732 174.600 -0.052 0.000 1.131 153 S CA -0.444 57.717 58.200 -0.064 0.000 1.092 153 S CB 1.840 65.000 63.200 -0.067 0.000 0.998 153 S HN 0.511 nan 8.310 nan 0.000 0.478 154 E N 1.915 122.102 120.200 -0.022 0.000 2.529 154 E HA 0.005 4.353 4.350 -0.003 0.000 0.259 154 E C -0.067 176.541 176.600 0.013 0.000 0.966 154 E CA 0.061 56.466 56.400 0.008 0.000 0.937 154 E CB 0.435 30.143 29.700 0.013 0.000 0.923 154 E HN 0.346 nan 8.360 nan 0.000 0.468 155 R N 3.382 123.914 120.500 0.054 0.000 2.476 155 R HA 0.152 4.490 4.340 -0.003 0.000 0.305 155 R C -0.131 176.212 176.300 0.072 0.000 0.965 155 R CA -0.099 56.023 56.100 0.037 0.000 0.867 155 R CB 1.033 31.337 30.300 0.007 0.000 1.176 155 R HN 0.653 nan 8.270 nan 0.000 0.447 156 Q N 1.914 121.738 119.800 0.039 0.000 2.423 156 Q HA 0.208 4.546 4.340 -0.003 0.000 0.231 156 Q C -0.343 175.666 176.000 0.014 0.000 0.894 156 Q CA 0.144 55.977 55.803 0.050 0.000 0.938 156 Q CB 0.519 29.287 28.738 0.049 0.000 1.079 156 Q HN 0.644 nan 8.270 nan 0.000 0.552 157 N N 0.313 119.010 118.700 -0.005 0.000 2.513 157 N HA 0.219 4.957 4.740 -0.003 0.000 0.268 157 N C 0.467 175.945 175.510 -0.053 0.000 1.180 157 N CA 0.524 53.564 53.050 -0.017 0.000 0.948 157 N CB 0.724 39.205 38.487 -0.011 0.000 1.083 157 N HN 0.318 nan 8.380 nan 0.000 0.455 158 G N 0.240 109.008 108.800 -0.053 0.000 2.157 158 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.248 158 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.248 158 G C -0.149 174.668 174.900 -0.138 0.000 0.979 158 G CA -0.283 44.765 45.100 -0.087 0.000 0.650 158 G HN 0.443 nan 8.290 nan 0.000 0.529 159 V N 1.594 121.441 119.914 -0.112 0.000 2.407 159 V HA 0.684 4.802 4.120 -0.003 0.000 0.278 159 V C 0.560 176.635 176.094 -0.032 0.000 1.037 159 V CA -0.441 61.791 62.300 -0.113 0.000 0.900 159 V CB 1.582 33.387 31.823 -0.029 0.000 0.983 159 V HN 0.302 nan 8.190 nan 0.000 0.459 160 L N 5.257 126.454 121.223 -0.043 0.000 2.362 160 L HA 0.635 4.973 4.340 -0.003 0.000 0.275 160 L C -0.478 176.354 176.870 -0.064 0.000 0.998 160 L CA -0.549 54.275 54.840 -0.028 0.000 0.820 160 L CB 2.110 44.149 42.059 -0.034 0.000 1.270 160 L HN 0.565 nan 8.230 nan 0.000 0.415 161 N N 1.083 119.698 118.700 -0.142 0.000 2.335 161 N HA 0.577 5.315 4.740 -0.003 0.000 0.304 161 N C -1.179 173.921 175.510 -0.684 0.000 1.135 161 N CA -0.467 52.323 53.050 -0.432 0.000 0.817 161 N CB 2.327 40.462 38.487 -0.586 0.000 1.294 161 N HN 0.437 nan 8.380 nan 0.000 0.497 162 S N 0.331 115.549 115.700 -0.804 0.000 2.540 162 S HA 0.674 5.142 4.470 -0.003 0.000 0.275 162 S C -1.890 172.418 174.600 -0.486 0.000 1.123 162 S CA -0.717 57.187 58.200 -0.493 0.000 0.907 162 S CB 0.744 63.867 63.200 -0.128 0.000 1.081 162 S HN 0.413 nan 8.310 nan 0.000 0.476 163 W N 3.043 124.427 121.300 0.140 0.000 2.785 163 W HA 0.336 4.994 4.660 -0.003 0.000 0.333 163 W C 0.301 176.905 176.519 0.140 0.000 1.062 163 W CA -0.828 56.615 57.345 0.163 0.000 1.233 163 W CB 1.500 31.053 29.460 0.155 0.000 1.413 163 W HN 0.780 nan 8.180 nan 0.000 0.489 164 T N -1.183 113.566 114.554 0.325 0.000 2.828 164 T HA 0.156 4.504 4.350 -0.003 0.000 0.290 164 T C 0.242 175.098 174.700 0.261 0.000 1.019 164 T CA -0.540 61.691 62.100 0.219 0.000 1.031 164 T CB 1.441 70.378 68.868 0.116 0.000 1.001 164 T HN 0.200 nan 8.240 nan 0.000 0.531 165 D N 0.643 121.145 120.400 0.171 0.000 2.363 165 D HA 0.061 4.699 4.640 -0.003 0.000 0.240 165 D C 0.434 176.742 176.300 0.013 0.000 1.236 165 D CA -0.131 53.959 54.000 0.151 0.000 0.927 165 D CB 0.419 41.273 40.800 0.090 0.000 1.150 165 D HN 0.679 nan 8.370 nan 0.000 0.458 166 Q N 0.652 120.386 119.800 -0.111 0.000 2.330 166 Q HA -0.022 4.316 4.340 -0.003 0.000 0.279 166 Q C -0.698 175.146 176.000 -0.260 0.000 1.024 166 Q CA -0.047 55.449 55.803 -0.512 0.000 0.900 166 Q CB 0.546 29.023 28.738 -0.436 0.000 1.221 166 Q HN 0.271 nan 8.270 nan 0.000 0.396 167 D N 1.236 121.466 120.400 -0.283 0.000 2.424 167 D HA 0.008 4.646 4.640 -0.003 0.000 0.244 167 D C 0.211 176.442 176.300 -0.116 0.000 1.134 167 D CA 0.276 54.182 54.000 -0.157 0.000 0.881 167 D CB 0.900 41.611 40.800 -0.149 0.000 1.191 167 D HN 0.481 nan 8.370 nan 0.000 0.445 168 S N 2.835 118.493 115.700 -0.069 0.000 2.522 168 S HA -0.071 4.397 4.470 -0.003 0.000 0.227 168 S C 1.489 176.065 174.600 -0.039 0.000 0.986 168 S CA 0.239 58.414 58.200 -0.041 0.000 0.929 168 S CB 0.052 63.240 63.200 -0.020 0.000 0.769 168 S HN 0.475 nan 8.310 nan 0.000 0.529 169 K N 1.492 121.861 120.400 -0.051 0.000 2.240 169 K HA 0.002 4.320 4.320 -0.003 0.000 0.202 169 K C 0.767 177.334 176.600 -0.054 0.000 1.053 169 K CA 1.385 57.646 56.287 -0.043 0.000 0.973 169 K CB 0.096 32.575 32.500 -0.035 0.000 0.924 169 K HN 0.356 nan 8.250 nan 0.000 0.477 170 D N -0.858 119.500 120.400 -0.070 0.000 2.433 170 D HA 0.074 4.712 4.640 -0.003 0.000 0.211 170 D C -0.152 176.081 176.300 -0.111 0.000 1.114 170 D CA 0.164 54.118 54.000 -0.076 0.000 0.837 170 D CB 0.467 41.232 40.800 -0.057 0.000 0.984 170 D HN 0.045 nan 8.370 nan 0.000 0.505 171 S N -0.828 114.787 115.700 -0.141 0.000 3.476 171 S HA -0.185 4.283 4.470 -0.003 0.000 0.309 171 S C 0.637 175.108 174.600 -0.216 0.000 1.222 171 S CA 1.134 59.218 58.200 -0.193 0.000 0.922 171 S CB -2.670 60.408 63.200 -0.202 0.000 1.023 171 S HN 0.856 nan 8.310 nan 0.000 0.591 172 T N -1.457 112.978 114.554 -0.200 0.000 2.884 172 T HA 0.759 5.107 4.350 -0.003 0.000 0.277 172 T C -0.281 174.141 174.700 -0.463 0.000 0.976 172 T CA -0.615 61.385 62.100 -0.166 0.000 0.956 172 T CB 0.961 69.783 68.868 -0.077 0.000 1.113 172 T HN 0.172 nan 8.240 nan 0.000 0.554 173 Y N -0.920 119.166 120.300 -0.356 0.000 2.562 173 Y HA 0.681 5.229 4.550 -0.003 0.000 0.343 173 Y C 0.456 175.895 175.900 -0.768 0.000 1.025 173 Y CA -0.846 56.945 58.100 -0.515 0.000 1.082 173 Y CB 2.628 40.716 38.460 -0.619 0.000 1.264 173 Y HN 0.797 nan 8.280 nan 0.000 0.478 174 S N 2.052 117.644 115.700 -0.180 0.000 2.627 174 S HA 0.739 5.207 4.470 -0.003 0.000 0.283 174 S C -1.399 173.383 174.600 0.302 0.000 1.127 174 S CA -0.926 57.305 58.200 0.051 0.000 0.863 174 S CB 2.182 65.421 63.200 0.065 0.000 1.121 174 S HN 0.645 nan 8.310 nan 0.000 0.479 175 M N 2.189 122.030 119.600 0.401 0.000 2.470 175 M HA 0.523 5.001 4.480 -0.003 0.000 0.285 175 M C -1.666 174.737 176.300 0.172 0.000 1.213 175 M CA -0.389 55.040 55.300 0.215 0.000 0.901 175 M CB 2.025 34.776 32.600 0.251 0.000 1.718 175 M HN 0.785 nan 8.290 nan 0.000 0.469 176 S N 1.975 117.696 115.700 0.036 0.000 2.513 176 S HA 0.782 5.250 4.470 -0.003 0.000 0.299 176 S C -1.009 173.555 174.600 -0.061 0.000 1.087 176 S CA -0.623 57.628 58.200 0.085 0.000 1.012 176 S CB 1.980 65.274 63.200 0.158 0.000 1.044 176 S HN 0.688 nan 8.310 nan 0.000 0.485 177 S N 1.370 117.080 115.700 0.017 0.000 2.557 177 S HA 0.728 5.196 4.470 -0.003 0.000 0.291 177 S C -1.155 173.595 174.600 0.250 0.000 1.116 177 S CA -0.413 57.868 58.200 0.135 0.000 0.992 177 S CB 1.350 64.704 63.200 0.257 0.000 1.028 177 S HN 0.837 nan 8.310 nan 0.000 0.484 178 T N 4.705 119.320 114.554 0.102 0.000 2.840 178 T HA 0.452 4.800 4.350 -0.003 0.000 0.287 178 T C -1.187 173.351 174.700 -0.270 0.000 0.991 178 T CA -0.411 61.658 62.100 -0.052 0.000 0.964 178 T CB 1.144 69.963 68.868 -0.082 0.000 0.954 178 T HN 0.524 nan 8.240 nan 0.000 0.438 179 L N 3.972 124.837 121.223 -0.597 0.000 2.265 179 L HA 0.640 4.978 4.340 -0.003 0.000 0.289 179 L C -0.354 176.280 176.870 -0.394 0.000 1.033 179 L CA 0.234 54.646 54.840 -0.714 0.000 0.814 179 L CB 0.974 42.219 42.059 -1.356 0.000 1.203 179 L HN 0.572 nan 8.230 nan 0.000 0.423 180 T N 6.671 121.074 114.554 -0.252 0.000 2.797 180 T HA 0.741 5.089 4.350 -0.003 0.000 0.279 180 T C -0.437 174.199 174.700 -0.107 0.000 0.991 180 T CA -0.317 61.683 62.100 -0.166 0.000 0.979 180 T CB 0.948 69.742 68.868 -0.124 0.000 0.943 180 T HN 0.507 nan 8.240 nan 0.000 0.444 181 L N 1.410 122.589 121.223 -0.072 0.000 2.341 181 L HA 0.688 5.026 4.340 -0.003 0.000 0.254 181 L C 0.742 177.616 176.870 0.007 0.000 1.040 181 L CA -1.479 53.361 54.840 0.001 0.000 0.837 181 L CB 1.648 43.761 42.059 0.090 0.000 1.425 181 L HN 0.609 nan 8.230 nan 0.000 0.414 182 T N -3.203 111.374 114.554 0.039 0.000 2.813 182 T HA 0.123 4.471 4.350 -0.003 0.000 0.297 182 T C 0.861 175.609 174.700 0.080 0.000 1.036 182 T CA -0.399 61.723 62.100 0.038 0.000 1.044 182 T CB 1.269 70.160 68.868 0.040 0.000 0.993 182 T HN 0.788 nan 8.240 nan 0.000 0.535 183 K N 0.420 120.859 120.400 0.064 0.000 2.032 183 K HA -0.204 4.114 4.320 -0.003 0.000 0.209 183 K C 1.457 178.150 176.600 0.154 0.000 1.048 183 K CA 1.985 58.341 56.287 0.114 0.000 0.927 183 K CB -0.395 32.146 32.500 0.068 0.000 0.712 183 K HN 0.626 nan 8.250 nan 0.000 0.441 184 D N 0.830 121.287 120.400 0.095 0.000 2.104 184 D HA -0.154 4.484 4.640 -0.003 0.000 0.194 184 D C 1.959 178.311 176.300 0.088 0.000 0.994 184 D CA 1.061 55.105 54.000 0.074 0.000 0.830 184 D CB -0.095 40.731 40.800 0.044 0.000 0.959 184 D HN 0.268 nan 8.370 nan 0.000 0.452 185 E N -0.293 119.978 120.200 0.119 0.000 2.072 185 E HA -0.171 4.177 4.350 -0.003 0.000 0.191 185 E C 2.083 178.848 176.600 0.276 0.000 0.985 185 E CA 0.457 56.954 56.400 0.162 0.000 0.801 185 E CB -0.482 29.313 29.700 0.159 0.000 0.750 185 E HN 0.443 nan 8.360 nan 0.000 0.452 186 Y N 2.069 122.466 120.300 0.162 0.000 2.165 186 Y HA -0.188 4.360 4.550 -0.003 0.000 0.286 186 Y C 1.782 177.827 175.900 0.242 0.000 1.155 186 Y CA 1.851 60.083 58.100 0.219 0.000 1.164 186 Y CB -0.088 38.406 38.460 0.057 0.000 0.978 186 Y HN 0.010 nan 8.280 nan 0.000 0.513 187 E N -0.382 119.845 120.200 0.046 0.000 2.511 187 E HA -0.067 4.281 4.350 -0.003 0.000 0.196 187 E C 1.801 178.342 176.600 -0.098 0.000 1.066 187 E CA 0.105 56.460 56.400 -0.075 0.000 0.871 187 E CB 0.015 29.729 29.700 0.023 0.000 0.863 187 E HN 0.473 nan 8.360 nan 0.000 0.520 188 R N -0.059 120.365 120.500 -0.126 0.000 2.297 188 R HA 0.078 4.416 4.340 -0.003 0.000 0.197 188 R C 0.372 176.355 176.300 -0.529 0.000 0.943 188 R CA 0.451 56.358 56.100 -0.323 0.000 1.038 188 R CB 0.270 30.321 30.300 -0.414 0.000 0.957 188 R HN 0.184 nan 8.270 nan 0.000 0.484 189 H N -1.855 117.175 119.070 -0.067 0.000 2.907 189 H HA 0.171 4.725 4.556 -0.003 0.000 0.361 189 H C 0.015 175.274 175.328 -0.116 0.000 1.194 189 H CA -0.732 55.240 56.048 -0.127 0.000 1.152 189 H CB 1.931 31.549 29.762 -0.240 0.000 1.867 189 H HN -0.161 nan 8.280 nan 0.000 0.561 190 N N -0.199 118.484 118.700 -0.027 0.000 2.684 190 N HA -0.067 4.671 4.740 -0.003 0.000 0.220 190 N C 0.045 175.523 175.510 -0.054 0.000 1.037 190 N CA 0.319 53.361 53.050 -0.015 0.000 0.975 190 N CB 0.554 39.027 38.487 -0.023 0.000 1.426 190 N HN 0.346 nan 8.380 nan 0.000 0.450 191 S N -0.308 115.258 115.700 -0.222 0.000 2.457 191 S HA 0.405 4.873 4.470 -0.003 0.000 0.289 191 S C -1.547 172.730 174.600 -0.537 0.000 1.163 191 S CA -0.464 57.579 58.200 -0.262 0.000 1.078 191 S CB -0.129 62.960 63.200 -0.185 0.000 0.987 191 S HN 0.227 nan 8.310 nan 0.000 0.482 192 Y N 2.495 122.508 120.300 -0.478 0.000 2.350 192 Y HA 0.467 5.015 4.550 -0.003 0.000 0.338 192 Y C 0.507 176.237 175.900 -0.283 0.000 0.961 192 Y CA -0.590 57.281 58.100 -0.382 0.000 1.100 192 Y CB 2.399 40.511 38.460 -0.580 0.000 1.179 192 Y HN 0.510 nan 8.280 nan 0.000 0.454 193 T N 2.991 117.569 114.554 0.041 0.000 2.886 193 T HA 0.483 4.831 4.350 -0.003 0.000 0.292 193 T C -1.144 173.443 174.700 -0.188 0.000 1.012 193 T CA -0.691 61.372 62.100 -0.063 0.000 0.982 193 T CB 0.567 69.381 68.868 -0.091 0.000 1.018 193 T HN 0.759 nan 8.240 nan 0.000 0.451 194 c N 2.366 120.718 118.600 -0.412 0.000 2.408 194 c HA 0.831 5.399 4.570 -0.003 0.000 0.321 194 c C -0.486 173.359 174.090 -0.408 0.000 1.245 194 c CA -0.851 55.035 56.329 -0.738 0.000 1.523 194 c CB 0.448 42.179 42.510 -1.299 0.000 2.178 194 c HN 0.900 nan 8.230 nan 0.000 0.488 195 E N 2.039 122.027 120.200 -0.353 0.000 2.199 195 E HA 0.615 4.963 4.350 -0.003 0.000 0.265 195 E C -0.683 175.801 176.600 -0.193 0.000 0.882 195 E CA -0.361 55.914 56.400 -0.209 0.000 0.759 195 E CB 2.221 31.834 29.700 -0.145 0.000 1.148 195 E HN 0.966 nan 8.360 nan 0.000 0.412 196 A N 2.680 125.408 122.820 -0.153 0.000 2.303 196 A HA 0.540 4.858 4.320 -0.003 0.000 0.320 196 A C -0.365 177.166 177.584 -0.090 0.000 1.192 196 A CA -0.531 51.423 52.037 -0.138 0.000 0.821 196 A CB 1.096 19.999 19.000 -0.161 0.000 1.188 196 A HN 0.459 nan 8.150 nan 0.000 0.492 197 T N 3.198 117.711 114.554 -0.069 0.000 2.779 197 T HA 0.541 4.889 4.350 -0.003 0.000 0.280 197 T C -0.674 174.029 174.700 0.005 0.000 0.987 197 T CA -0.098 61.983 62.100 -0.031 0.000 0.966 197 T CB 0.355 69.201 68.868 -0.035 0.000 0.933 197 T HN 0.723 nan 8.240 nan 0.000 0.442 198 H N 2.029 121.038 119.070 -0.103 0.000 2.961 198 H HA 0.249 4.803 4.556 -0.003 0.000 0.371 198 H C 0.807 176.103 175.328 -0.054 0.000 1.190 198 H CA -0.750 55.234 56.048 -0.107 0.000 1.138 198 H CB 1.859 31.534 29.762 -0.145 0.000 1.816 198 H HN 0.644 nan 8.280 nan 0.000 0.551 199 K N 0.563 120.641 120.400 -0.537 0.000 2.286 199 K HA -0.122 4.196 4.320 -0.003 0.000 0.203 199 K C 1.067 177.596 176.600 -0.119 0.000 1.045 199 K CA 2.166 58.276 56.287 -0.295 0.000 0.935 199 K CB -0.233 32.078 32.500 -0.317 0.000 0.737 199 K HN 0.495 nan 8.250 nan 0.000 0.460 200 T N -2.130 112.427 114.554 0.004 0.000 3.098 200 T HA -0.022 4.326 4.350 -0.003 0.000 0.266 200 T C 0.741 175.489 174.700 0.080 0.000 1.145 200 T CA 0.370 62.546 62.100 0.126 0.000 1.092 200 T CB 0.004 69.041 68.868 0.282 0.000 0.908 200 T HN 0.227 nan 8.240 nan 0.000 0.526 201 S N -1.368 114.363 115.700 0.051 0.000 2.537 201 S HA 0.425 4.893 4.470 -0.003 0.000 0.270 201 S C 0.709 175.312 174.600 0.006 0.000 1.142 201 S CA -0.527 57.690 58.200 0.028 0.000 0.870 201 S CB 1.605 64.825 63.200 0.034 0.000 1.112 201 S HN 0.069 nan 8.310 nan 0.000 0.466 202 T N 2.238 116.792 114.554 0.000 0.000 2.857 202 T HA 0.067 4.415 4.350 -0.003 0.000 0.266 202 T C 0.871 175.565 174.700 -0.010 0.000 1.048 202 T CA 1.463 63.558 62.100 -0.008 0.000 1.139 202 T CB -0.308 68.557 68.868 -0.006 0.000 0.874 202 T HN 0.828 nan 8.240 nan 0.000 0.455 203 S N 1.945 117.641 115.700 -0.007 0.000 2.541 203 S HA 0.559 5.027 4.470 -0.003 0.000 0.283 203 S C -2.984 171.606 174.600 -0.016 0.000 1.196 203 S CA -1.726 56.466 58.200 -0.013 0.000 1.062 203 S CB 1.339 64.532 63.200 -0.011 0.000 1.009 203 S HN -0.026 nan 8.310 nan 0.000 0.502 204 P HA 0.297 nan 4.420 nan 0.000 0.271 204 P C -0.648 176.629 177.300 -0.040 0.000 1.218 204 P CA -0.436 62.641 63.100 -0.038 0.000 0.780 204 P CB 0.252 31.921 31.700 -0.052 0.000 0.901 205 I N 1.803 122.344 120.570 -0.047 0.000 2.396 205 I HA 0.132 4.300 4.170 -0.003 0.000 0.289 205 I C -0.071 176.001 176.117 -0.075 0.000 1.056 205 I CA -0.324 60.946 61.300 -0.050 0.000 1.365 205 I CB 0.602 38.574 38.000 -0.047 0.000 1.407 205 I HN -0.030 nan 8.210 nan 0.000 0.509 206 V N 7.359 127.232 119.914 -0.067 0.000 2.448 206 V HA 0.446 4.564 4.120 -0.003 0.000 0.295 206 V C -0.071 175.978 176.094 -0.075 0.000 1.025 206 V CA -0.805 61.445 62.300 -0.083 0.000 0.859 206 V CB 1.593 33.376 31.823 -0.067 0.000 0.988 206 V HN 0.557 nan 8.190 nan 0.000 0.431 207 K N 2.911 123.252 120.400 -0.098 0.000 2.378 207 K HA 0.795 5.113 4.320 -0.003 0.000 0.252 207 K C -0.918 175.649 176.600 -0.055 0.000 0.931 207 K CA -0.418 55.828 56.287 -0.069 0.000 0.794 207 K CB 2.393 34.844 32.500 -0.080 0.000 1.181 207 K HN 0.718 nan 8.250 nan 0.000 0.425 208 S N 1.536 117.234 115.700 -0.003 0.000 2.618 208 S HA 0.767 5.235 4.470 -0.003 0.000 0.277 208 S C -0.979 173.701 174.600 0.133 0.000 1.138 208 S CA -0.927 57.275 58.200 0.003 0.000 0.844 208 S CB 1.162 64.332 63.200 -0.050 0.000 1.127 208 S HN 0.539 nan 8.310 nan 0.000 0.474 209 F N -0.882 119.126 119.950 0.097 0.000 2.664 209 F HA 0.730 5.255 4.527 -0.003 0.000 0.317 209 F C -1.217 174.673 175.800 0.150 0.000 1.108 209 F CA -1.017 57.043 58.000 0.099 0.000 0.957 209 F CB 1.067 40.122 39.000 0.092 0.000 1.365 209 F HN 0.334 nan 8.300 nan 0.000 0.475 210 N N 1.983 120.876 118.700 0.323 0.000 2.392 210 N HA 0.318 5.056 4.740 -0.003 0.000 0.283 210 N C -0.592 175.161 175.510 0.405 0.000 1.003 210 N CA -0.674 52.513 53.050 0.228 0.000 0.892 210 N CB 2.339 40.901 38.487 0.126 0.000 1.193 210 N HN 0.738 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.729 120.500 0.382 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 211 R CA 0.000 56.297 56.100 0.328 0.000 0.921 211 R CB 0.000 30.370 30.300 0.117 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535