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 1t01_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMPVFHTRTI ESILEPVAQQ ISHLVIMHEE GEVDGKAIPD LTAPVSAVQA DATA SEQUENCE AVSNLVRVGK ETVQTTEDQI LKRDMPPAFI KVENACTKLV RAAQMLQADP DATA SEQUENCE YSVPARDYLI DGSRGILSGT SDLLLTFDEA EVRKIIRVCK GILEYLTVAE DATA SEQUENCE VVETMEDLVT YTKNLGPGMT KMAKMIDERQ QELTHQEHRV MLVNSMNTVK DATA SEQUENCE ELLPVLISAM KIFVTTKNTK SQGIEEALKN RNFTVEKMSA EINEIIRVLQ DATA SEQUENCE LTSWD 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.496 177.584 -0.146 0.000 1.274 0 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 0 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 1 M N 0.894 120.457 119.600 -0.061 0.000 2.082 1 M HA -0.034 4.447 4.480 0.002 0.000 0.258 1 M C -1.017 175.235 176.300 -0.081 0.000 1.069 1 M CA 2.269 57.542 55.300 -0.045 0.000 1.102 1 M CB -0.905 31.694 32.600 -0.001 0.000 1.336 1 M HN 0.677 nan 8.290 nan 0.000 0.404 2 P HA 0.181 nan 4.420 nan 0.000 0.276 2 P C -0.837 176.340 177.300 -0.206 0.000 1.244 2 P CA -0.245 62.810 63.100 -0.076 0.000 0.801 2 P CB 0.887 32.596 31.700 0.015 0.000 1.006 3 V N 2.155 122.011 119.914 -0.097 0.000 2.763 3 V HA -0.043 4.078 4.120 0.002 0.000 0.306 3 V C 0.868 176.913 176.094 -0.081 0.000 1.059 3 V CA 0.286 62.524 62.300 -0.105 0.000 1.138 3 V CB -0.893 30.901 31.823 -0.049 0.000 0.940 3 V HN 0.350 nan 8.190 nan 0.000 0.489 4 F N 2.899 122.932 119.950 0.138 0.000 2.506 4 F HA 0.135 4.663 4.527 0.001 0.000 0.351 4 F C 1.489 177.435 175.800 0.242 0.000 1.136 4 F CA 0.305 58.411 58.000 0.176 0.000 1.298 4 F CB 0.164 39.239 39.000 0.125 0.000 1.145 4 F HN 0.588 nan 8.300 nan 0.000 0.593 5 H N 0.348 119.621 119.070 0.338 0.000 2.319 5 H HA -0.100 4.457 4.556 0.002 0.000 0.297 5 H C 0.850 176.324 175.328 0.243 0.000 1.097 5 H CA 1.765 57.975 56.048 0.270 0.000 1.285 5 H CB 0.012 29.904 29.762 0.217 0.000 1.368 5 H HN 0.631 nan 8.280 nan 0.000 0.495 6 T N -3.357 111.328 114.554 0.217 0.000 2.916 6 T HA 0.387 4.738 4.350 0.002 0.000 0.292 6 T C 0.966 175.737 174.700 0.118 0.000 1.064 6 T CA -0.965 61.198 62.100 0.105 0.000 1.011 6 T CB 2.081 71.011 68.868 0.103 0.000 1.152 6 T HN 0.183 nan 8.240 nan 0.000 0.510 7 R N 0.000 120.545 120.500 0.074 0.000 2.120 7 R HA -0.040 4.301 4.340 0.002 0.000 0.234 7 R C 2.201 178.529 176.300 0.046 0.000 1.123 7 R CA 1.670 57.806 56.100 0.060 0.000 0.975 7 R CB -0.797 29.526 30.300 0.039 0.000 0.866 7 R HN 0.723 nan 8.270 nan 0.000 0.446 8 T N 1.434 116.019 114.554 0.051 0.000 2.737 8 T HA -0.057 4.294 4.350 0.002 0.000 0.265 8 T C 1.924 176.628 174.700 0.006 0.000 1.038 8 T CA 1.061 63.181 62.100 0.033 0.000 1.144 8 T CB -0.095 68.805 68.868 0.054 0.000 0.866 8 T HN 0.140 nan 8.240 nan 0.000 0.434 9 I N 0.921 121.512 120.570 0.034 0.000 2.286 9 I HA -0.153 4.018 4.170 0.002 0.000 0.248 9 I C 2.720 178.723 176.117 -0.190 0.000 1.115 9 I CA 1.277 62.558 61.300 -0.031 0.000 1.392 9 I CB -0.339 37.717 38.000 0.094 0.000 1.065 9 I HN 0.367 nan 8.210 nan 0.000 0.418 10 E N 1.173 121.345 120.200 -0.046 0.000 2.031 10 E HA -0.255 4.096 4.350 0.002 0.000 0.193 10 E C 2.260 178.797 176.600 -0.105 0.000 0.994 10 E CA 1.941 58.317 56.400 -0.040 0.000 0.800 10 E CB 0.001 29.784 29.700 0.138 0.000 0.752 10 E HN 0.497 nan 8.360 nan 0.000 0.447 11 S N -0.013 115.655 115.700 -0.053 0.000 2.442 11 S HA -0.114 4.357 4.470 0.002 0.000 0.236 11 S C 1.948 176.498 174.600 -0.083 0.000 1.007 11 S CA 0.955 59.127 58.200 -0.047 0.000 0.965 11 S CB -0.384 62.803 63.200 -0.021 0.000 0.773 11 S HN 0.343 nan 8.310 nan 0.000 0.504 12 I N 0.449 120.940 120.570 -0.131 0.000 2.429 12 I HA 0.068 4.239 4.170 0.002 0.000 0.247 12 I C 2.094 178.092 176.117 -0.199 0.000 1.099 12 I CA 0.907 62.123 61.300 -0.140 0.000 1.422 12 I CB -0.132 37.791 38.000 -0.128 0.000 1.112 12 I HN 0.262 nan 8.210 nan 0.000 0.430 13 L N -0.217 120.774 121.223 -0.387 0.000 2.463 13 L HA 0.053 4.394 4.340 0.002 0.000 0.219 13 L C 2.308 178.980 176.870 -0.330 0.000 1.088 13 L CA 0.166 54.731 54.840 -0.459 0.000 0.849 13 L CB -0.272 41.305 42.059 -0.804 0.000 1.012 13 L HN 0.112 nan 8.230 nan 0.000 0.468 14 E N 1.669 121.703 120.200 -0.276 0.000 2.070 14 E HA -0.195 4.156 4.350 0.002 0.000 0.197 14 E C -0.631 176.013 176.600 0.072 0.000 1.004 14 E CA 1.920 58.362 56.400 0.069 0.000 0.805 14 E CB -1.027 28.735 29.700 0.103 0.000 0.744 14 E HN 0.259 nan 8.360 nan 0.000 0.451 15 P HA -0.127 nan 4.420 nan 0.000 0.218 15 P C 1.456 178.782 177.300 0.043 0.000 1.148 15 P CA 1.080 64.198 63.100 0.030 0.000 0.822 15 P CB 0.021 31.726 31.700 0.008 0.000 0.784 16 V N 0.884 120.816 119.914 0.030 0.000 2.307 16 V HA -0.186 3.935 4.120 0.002 0.000 0.245 16 V C 2.841 178.987 176.094 0.087 0.000 1.045 16 V CA 2.100 64.427 62.300 0.045 0.000 1.024 16 V CB -1.728 30.108 31.823 0.023 0.000 0.651 16 V HN 0.092 nan 8.190 nan 0.000 0.449 17 A N -0.102 122.796 122.820 0.130 0.000 1.908 17 A HA -0.324 3.996 4.320 0.002 0.000 0.218 17 A C 2.199 179.859 177.584 0.128 0.000 1.181 17 A CA 2.378 54.517 52.037 0.170 0.000 0.627 17 A CB -0.600 18.573 19.000 0.289 0.000 0.818 17 A HN 0.546 nan 8.150 nan 0.000 0.445 18 Q N -0.146 119.724 119.800 0.116 0.000 2.084 18 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 18 Q C 2.032 178.095 176.000 0.106 0.000 0.978 18 Q CA 2.341 58.199 55.803 0.092 0.000 0.844 18 Q CB -0.521 28.260 28.738 0.072 0.000 0.898 18 Q HN 0.741 nan 8.270 nan 0.000 0.426 19 Q N -0.501 119.363 119.800 0.107 0.000 2.167 19 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 19 Q C 2.021 178.096 176.000 0.124 0.000 0.970 19 Q CA 1.408 57.288 55.803 0.127 0.000 0.855 19 Q CB -0.045 28.747 28.738 0.090 0.000 0.911 19 Q HN 0.455 nan 8.270 nan 0.000 0.438 20 I N -0.207 120.426 120.570 0.105 0.000 2.353 20 I HA -0.240 3.931 4.170 0.002 0.000 0.248 20 I C 2.060 178.243 176.117 0.109 0.000 1.119 20 I CA 0.710 62.069 61.300 0.097 0.000 1.417 20 I CB -0.111 37.941 38.000 0.087 0.000 1.078 20 I HN 0.109 nan 8.210 nan 0.000 0.421 21 S N -0.603 115.164 115.700 0.112 0.000 2.359 21 S HA -0.291 4.180 4.470 0.002 0.000 0.224 21 S C 1.969 176.659 174.600 0.150 0.000 1.035 21 S CA 1.422 59.686 58.200 0.106 0.000 1.018 21 S CB -0.590 62.659 63.200 0.082 0.000 0.876 21 S HN 0.536 nan 8.310 nan 0.000 0.448 22 H N 0.272 119.363 119.070 0.036 0.000 2.352 22 H HA -0.097 4.460 4.556 0.002 0.000 0.299 22 H C 2.276 177.618 175.328 0.024 0.000 1.097 22 H CA 1.347 57.409 56.048 0.023 0.000 1.311 22 H CB -0.120 29.653 29.762 0.019 0.000 1.377 22 H HN 0.255 nan 8.280 nan 0.000 0.504 23 L N 0.430 121.714 121.223 0.103 0.000 2.017 23 L HA -0.145 4.196 4.340 0.002 0.000 0.208 23 L C 2.309 179.252 176.870 0.122 0.000 1.073 23 L CA 1.209 56.091 54.840 0.070 0.000 0.745 23 L CB -0.605 41.523 42.059 0.114 0.000 0.894 23 L HN 0.120 nan 8.230 nan 0.000 0.432 24 V N 0.039 120.024 119.914 0.118 0.000 2.295 24 V HA -0.325 3.796 4.120 0.002 0.000 0.246 24 V C 2.530 178.679 176.094 0.092 0.000 1.049 24 V CA 2.303 64.669 62.300 0.109 0.000 1.024 24 V CB -0.515 31.359 31.823 0.086 0.000 0.648 24 V HN 0.452 nan 8.190 nan 0.000 0.447 25 I N -0.750 119.875 120.570 0.091 0.000 2.208 25 I HA -0.363 3.808 4.170 0.002 0.000 0.245 25 I C 2.506 178.650 176.117 0.044 0.000 1.097 25 I CA 2.252 63.598 61.300 0.077 0.000 1.363 25 I CB -0.285 37.779 38.000 0.106 0.000 1.051 25 I HN 0.342 nan 8.210 nan 0.000 0.413 26 M N -0.469 119.133 119.600 0.004 0.000 2.132 26 M HA -0.156 4.325 4.480 0.002 0.000 0.263 26 M C 1.854 178.045 176.300 -0.183 0.000 1.065 26 M CA 1.663 56.884 55.300 -0.133 0.000 1.122 26 M CB -0.080 32.338 32.600 -0.303 0.000 1.365 26 M HN 0.230 nan 8.290 nan 0.000 0.411 27 H N -0.036 119.039 119.070 0.008 0.000 3.402 27 H HA 0.089 4.646 4.556 0.002 0.000 0.121 27 H C 1.624 176.961 175.328 0.015 0.000 1.550 27 H CA 0.259 56.313 56.048 0.009 0.000 1.622 27 H CB -0.506 29.258 29.762 0.003 0.000 0.920 27 H HN 0.118 nan 8.280 nan 0.000 0.784 28 E N 0.913 121.236 120.200 0.205 0.000 2.136 28 E HA -0.226 4.125 4.350 0.002 0.000 0.202 28 E C 1.302 177.943 176.600 0.068 0.000 1.019 28 E CA 1.272 57.729 56.400 0.095 0.000 0.819 28 E CB -0.214 29.515 29.700 0.048 0.000 0.739 28 E HN 0.591 nan 8.360 nan 0.000 0.458 29 E N 0.114 120.357 120.200 0.072 0.000 2.423 29 E HA 0.215 4.566 4.350 0.002 0.000 0.198 29 E C 0.421 177.051 176.600 0.050 0.000 1.038 29 E CA -0.073 56.358 56.400 0.052 0.000 1.011 29 E CB 0.119 29.848 29.700 0.048 0.000 1.118 29 E HN 0.168 nan 8.360 nan 0.000 0.451 30 G N -0.027 108.805 108.800 0.054 0.000 3.195 30 G HA2 0.083 4.044 3.960 0.002 0.000 0.217 30 G HA3 0.083 4.044 3.960 0.002 0.000 0.217 30 G C 0.149 175.068 174.900 0.031 0.000 1.166 30 G CA -0.291 44.833 45.100 0.040 0.000 0.812 30 G HN 0.153 nan 8.290 nan 0.000 0.617 31 E N -0.921 119.291 120.200 0.019 0.000 1.905 31 E HA 0.030 4.381 4.350 0.002 0.000 0.218 31 E C 0.149 176.762 176.600 0.021 0.000 0.928 31 E CA 1.698 58.107 56.400 0.014 0.000 0.928 31 E CB -0.409 29.293 29.700 0.004 0.000 0.815 31 E HN 0.492 nan 8.360 nan 0.000 0.590 32 V N 1.222 121.147 119.914 0.018 0.000 3.055 32 V HA 0.130 4.251 4.120 0.002 0.000 0.249 32 V C -1.571 174.547 176.094 0.040 0.000 1.006 32 V CA -0.447 61.874 62.300 0.035 0.000 0.960 32 V CB 1.381 33.222 31.823 0.030 0.000 1.030 32 V HN 0.362 nan 8.190 nan 0.000 0.508 33 D N 3.558 123.996 120.400 0.063 0.000 2.622 33 D HA 0.269 4.910 4.640 0.002 0.000 0.262 33 D C 1.138 177.526 176.300 0.148 0.000 1.189 33 D CA 0.092 54.135 54.000 0.073 0.000 0.985 33 D CB 1.743 42.532 40.800 -0.018 0.000 0.994 33 D HN 0.735 nan 8.370 nan 0.000 0.513 34 G N 1.484 110.371 108.800 0.145 0.000 3.374 34 G HA2 -0.060 3.901 3.960 0.002 0.000 0.252 34 G HA3 -0.060 3.901 3.960 0.002 0.000 0.252 34 G C 0.759 175.868 174.900 0.349 0.000 1.326 34 G CA 0.057 45.288 45.100 0.219 0.000 1.133 34 G HN -0.016 nan 8.290 nan 0.000 0.528 35 K N 0.732 121.272 120.400 0.233 0.000 2.138 35 K HA 0.617 4.938 4.320 0.002 0.000 0.263 35 K C 0.323 176.926 176.600 0.004 0.000 0.965 35 K CA -0.572 55.830 56.287 0.192 0.000 0.868 35 K CB 1.503 34.057 32.500 0.090 0.000 1.083 35 K HN 0.074 nan 8.250 nan 0.000 0.443 36 A N 4.240 126.933 122.820 -0.212 0.000 2.548 36 A HA 0.134 4.455 4.320 0.002 0.000 0.247 36 A C -0.058 177.397 177.584 -0.216 0.000 1.067 36 A CA 0.139 51.871 52.037 -0.509 0.000 0.757 36 A CB -0.652 18.050 19.000 -0.496 0.000 0.996 36 A HN 0.704 nan 8.150 nan 0.000 0.504 37 I N 5.725 126.180 120.570 -0.191 0.000 2.371 37 I HA 0.211 4.382 4.170 0.002 0.000 0.290 37 I C -1.424 174.638 176.117 -0.091 0.000 1.028 37 I CA -1.777 59.476 61.300 -0.079 0.000 1.345 37 I CB 1.126 39.097 38.000 -0.048 0.000 1.407 37 I HN 0.583 nan 8.210 nan 0.000 0.501 38 P HA -0.074 nan 4.420 nan 0.000 0.272 38 P C -0.541 176.733 177.300 -0.044 0.000 1.248 38 P CA -0.240 62.829 63.100 -0.051 0.000 0.799 38 P CB 0.543 32.223 31.700 -0.033 0.000 0.997 39 D N 0.387 120.765 120.400 -0.036 0.000 2.401 39 D HA 0.028 4.669 4.640 0.002 0.000 0.254 39 D C 0.779 177.064 176.300 -0.024 0.000 1.192 39 D CA 0.217 54.200 54.000 -0.030 0.000 0.885 39 D CB 0.279 41.065 40.800 -0.023 0.000 1.147 39 D HN 0.229 nan 8.370 nan 0.000 0.478 40 L N 3.079 124.287 121.223 -0.024 0.000 2.667 40 L HA 0.021 4.362 4.340 0.002 0.000 0.232 40 L C 2.149 179.007 176.870 -0.020 0.000 1.138 40 L CA -0.144 54.683 54.840 -0.021 0.000 0.921 40 L CB 0.020 42.066 42.059 -0.021 0.000 1.180 40 L HN 0.338 nan 8.230 nan 0.000 0.487 41 T N 0.946 115.488 114.554 -0.020 0.000 2.653 41 T HA -0.284 4.067 4.350 0.002 0.000 0.268 41 T C 2.125 176.813 174.700 -0.020 0.000 1.035 41 T CA 1.929 64.016 62.100 -0.020 0.000 1.154 41 T CB -0.053 68.804 68.868 -0.018 0.000 0.862 41 T HN 0.506 nan 8.240 nan 0.000 0.441 42 A N 2.332 125.141 122.820 -0.018 0.000 1.835 42 A HA -0.030 4.291 4.320 0.002 0.000 0.215 42 A C 0.513 178.087 177.584 -0.017 0.000 1.199 42 A CA 1.431 53.458 52.037 -0.017 0.000 0.615 42 A CB -1.626 17.365 19.000 -0.015 0.000 0.838 42 A HN 0.440 nan 8.150 nan 0.000 0.444 43 P HA -0.089 nan 4.420 nan 0.000 0.219 43 P C 1.498 178.788 177.300 -0.018 0.000 1.146 43 P CA 1.409 64.500 63.100 -0.015 0.000 0.808 43 P CB -0.188 31.505 31.700 -0.012 0.000 0.779 44 V N 0.352 120.254 119.914 -0.021 0.000 2.453 44 V HA -0.144 3.977 4.120 0.002 0.000 0.247 44 V C 2.681 178.759 176.094 -0.027 0.000 1.048 44 V CA 2.092 64.377 62.300 -0.025 0.000 1.049 44 V CB -1.339 30.466 31.823 -0.029 0.000 0.672 44 V HN 0.160 nan 8.190 nan 0.000 0.457 45 S N 0.584 116.268 115.700 -0.026 0.000 2.382 45 S HA -0.150 4.321 4.470 0.002 0.000 0.228 45 S C 2.235 176.819 174.600 -0.026 0.000 1.027 45 S CA 1.339 59.523 58.200 -0.027 0.000 0.991 45 S CB -0.447 62.739 63.200 -0.024 0.000 0.823 45 S HN 0.642 nan 8.310 nan 0.000 0.469 46 A N 1.165 123.971 122.820 -0.023 0.000 1.933 46 A HA -0.047 4.274 4.320 0.002 0.000 0.218 46 A C 2.331 179.900 177.584 -0.025 0.000 1.175 46 A CA 1.437 53.460 52.037 -0.023 0.000 0.628 46 A CB -0.863 18.125 19.000 -0.019 0.000 0.814 46 A HN 0.344 nan 8.150 nan 0.000 0.444 47 V N -0.231 119.668 119.914 -0.024 0.000 2.295 47 V HA -0.319 3.802 4.120 0.002 0.000 0.246 47 V C 2.702 178.778 176.094 -0.030 0.000 1.049 47 V CA 2.316 64.601 62.300 -0.025 0.000 1.024 47 V CB -0.797 31.012 31.823 -0.022 0.000 0.648 47 V HN 0.754 nan 8.190 nan 0.000 0.447 48 Q N -0.373 119.407 119.800 -0.033 0.000 2.152 48 Q HA -0.251 4.090 4.340 0.002 0.000 0.206 48 Q C 2.211 178.188 176.000 -0.039 0.000 0.985 48 Q CA 2.125 57.906 55.803 -0.037 0.000 0.863 48 Q CB -0.271 28.444 28.738 -0.037 0.000 0.904 48 Q HN 0.675 nan 8.270 nan 0.000 0.422 49 A N 0.253 123.051 122.820 -0.036 0.000 1.897 49 A HA -0.031 4.290 4.320 0.002 0.000 0.215 49 A C 2.218 179.777 177.584 -0.043 0.000 1.181 49 A CA 1.404 53.417 52.037 -0.039 0.000 0.620 49 A CB -0.832 18.148 19.000 -0.033 0.000 0.821 49 A HN 0.517 nan 8.150 nan 0.000 0.443 50 A N -0.630 122.167 122.820 -0.038 0.000 1.969 50 A HA 0.059 4.380 4.320 0.002 0.000 0.218 50 A C 2.175 179.732 177.584 -0.046 0.000 1.169 50 A CA 1.655 53.668 52.037 -0.040 0.000 0.635 50 A CB -0.685 18.295 19.000 -0.033 0.000 0.810 50 A HN 0.337 nan 8.150 nan 0.000 0.445 51 V N 0.716 120.603 119.914 -0.045 0.000 2.379 51 V HA -0.203 3.918 4.120 0.002 0.000 0.245 51 V C 3.001 179.049 176.094 -0.076 0.000 1.044 51 V CA 2.269 64.539 62.300 -0.049 0.000 1.036 51 V CB -0.681 31.119 31.823 -0.039 0.000 0.664 51 V HN 0.810 nan 8.190 nan 0.000 0.453 52 S N 0.669 116.324 115.700 -0.075 0.000 2.402 52 S HA -0.232 4.239 4.470 0.002 0.000 0.229 52 S C 1.796 176.331 174.600 -0.108 0.000 1.021 52 S CA 1.804 59.947 58.200 -0.094 0.000 0.974 52 S CB -0.732 62.424 63.200 -0.074 0.000 0.800 52 S HN 0.614 nan 8.310 nan 0.000 0.484 53 N N 1.569 120.217 118.700 -0.086 0.000 2.080 53 N HA -0.055 4.686 4.740 0.002 0.000 0.189 53 N C 1.720 177.168 175.510 -0.104 0.000 1.036 53 N CA 1.395 54.394 53.050 -0.084 0.000 0.846 53 N CB -0.656 37.793 38.487 -0.064 0.000 1.015 53 N HN 0.362 nan 8.380 nan 0.000 0.423 54 L N 0.261 121.426 121.223 -0.097 0.000 2.012 54 L HA -0.088 4.253 4.340 0.002 0.000 0.210 54 L C 1.987 178.752 176.870 -0.175 0.000 1.073 54 L CA 1.502 56.283 54.840 -0.098 0.000 0.748 54 L CB -0.750 41.274 42.059 -0.057 0.000 0.891 54 L HN 0.100 nan 8.230 nan 0.000 0.431 55 V N 0.071 119.825 119.914 -0.266 0.000 2.490 55 V HA -0.260 3.861 4.120 0.002 0.000 0.250 55 V C 2.771 178.558 176.094 -0.512 0.000 1.061 55 V CA 1.984 63.935 62.300 -0.582 0.000 1.064 55 V CB -0.873 30.646 31.823 -0.506 0.000 0.670 55 V HN 0.557 nan 8.190 nan 0.000 0.461 56 R N 0.012 120.346 120.500 -0.276 0.000 2.075 56 R HA -0.119 4.222 4.340 0.002 0.000 0.232 56 R C 2.198 178.408 176.300 -0.149 0.000 1.126 56 R CA 1.694 57.680 56.100 -0.189 0.000 0.963 56 R CB -0.270 29.956 30.300 -0.123 0.000 0.858 56 R HN 0.380 nan 8.270 nan 0.000 0.435 57 V N 0.569 120.406 119.914 -0.129 0.000 2.358 57 V HA -0.120 4.001 4.120 0.002 0.000 0.246 57 V C 2.437 178.503 176.094 -0.047 0.000 1.047 57 V CA 1.980 64.233 62.300 -0.079 0.000 1.035 57 V CB -0.850 30.927 31.823 -0.076 0.000 0.658 57 V HN 0.672 nan 8.190 nan 0.000 0.452 58 G N -0.100 108.658 108.800 -0.069 0.000 2.446 58 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 58 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 58 G C 1.647 176.702 174.900 0.259 0.000 1.168 58 G CA 0.852 46.043 45.100 0.151 0.000 0.771 58 G HN 0.473 nan 8.290 nan 0.000 0.551 59 K N 0.327 120.715 120.400 -0.019 0.000 2.147 59 K HA -0.050 4.271 4.320 0.002 0.000 0.205 59 K C 2.380 179.029 176.600 0.083 0.000 1.049 59 K CA 1.108 57.453 56.287 0.096 0.000 0.936 59 K CB -0.101 32.366 32.500 -0.056 0.000 0.722 59 K HN 0.408 nan 8.250 nan 0.000 0.446 60 E N 0.010 120.230 120.200 0.032 0.000 2.153 60 E HA -0.127 4.224 4.350 0.002 0.000 0.194 60 E C 1.807 178.445 176.600 0.063 0.000 0.988 60 E CA 1.286 57.705 56.400 0.032 0.000 0.811 60 E CB 0.041 29.745 29.700 0.006 0.000 0.746 60 E HN 0.263 nan 8.360 nan 0.000 0.466 61 T N 0.565 115.175 114.554 0.093 0.000 2.777 61 T HA -0.107 4.244 4.350 0.002 0.000 0.266 61 T C 2.096 176.868 174.700 0.120 0.000 1.040 61 T CA 0.925 63.097 62.100 0.120 0.000 1.141 61 T CB -0.134 68.829 68.868 0.159 0.000 0.868 61 T HN -0.017 nan 8.240 nan 0.000 0.444 62 V N 2.752 122.750 119.914 0.140 0.000 2.295 62 V HA -0.187 3.934 4.120 0.002 0.000 0.246 62 V C 2.465 178.604 176.094 0.075 0.000 1.049 62 V CA 1.857 64.223 62.300 0.109 0.000 1.024 62 V CB -0.801 31.107 31.823 0.141 0.000 0.648 62 V HN 0.681 nan 8.190 nan 0.000 0.447 63 Q N -0.847 118.997 119.800 0.072 0.000 2.282 63 Q HA 0.052 4.393 4.340 0.002 0.000 0.205 63 Q C 0.894 176.918 176.000 0.041 0.000 0.915 63 Q CA 0.761 56.594 55.803 0.049 0.000 0.949 63 Q CB 0.226 28.990 28.738 0.043 0.000 1.035 63 Q HN 0.503 nan 8.270 nan 0.000 0.484 64 T N -0.347 114.236 114.554 0.048 0.000 3.087 64 T HA 0.089 4.440 4.350 0.002 0.000 0.283 64 T C -0.165 174.562 174.700 0.044 0.000 0.956 64 T CA 0.071 62.196 62.100 0.042 0.000 0.894 64 T CB 1.170 70.065 68.868 0.045 0.000 1.160 64 T HN 0.273 nan 8.240 nan 0.000 0.532 65 T N 0.663 115.245 114.554 0.047 0.000 2.929 65 T HA 0.365 4.716 4.350 0.002 0.000 0.284 65 T C 0.683 175.397 174.700 0.023 0.000 1.014 65 T CA -0.378 61.746 62.100 0.040 0.000 1.051 65 T CB 1.747 70.646 68.868 0.051 0.000 1.028 65 T HN 0.083 nan 8.240 nan 0.000 0.485 66 E N 0.951 121.158 120.200 0.013 0.000 2.415 66 E HA 0.042 4.393 4.350 0.002 0.000 0.197 66 E C -0.108 176.491 176.600 -0.001 0.000 1.007 66 E CA -0.101 56.302 56.400 0.005 0.000 0.890 66 E CB 0.330 30.030 29.700 0.000 0.000 0.891 66 E HN 0.571 nan 8.360 nan 0.000 0.496 67 D N 1.253 121.650 120.400 -0.005 0.000 2.346 67 D HA -0.045 4.596 4.640 0.002 0.000 0.260 67 D C 0.833 177.128 176.300 -0.009 0.000 1.252 67 D CA 0.179 54.171 54.000 -0.013 0.000 0.895 67 D CB 0.996 41.781 40.800 -0.025 0.000 1.097 67 D HN -0.029 nan 8.370 nan 0.000 0.489 68 Q N 3.388 123.182 119.800 -0.011 0.000 2.230 68 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 68 Q C 1.948 177.939 176.000 -0.016 0.000 0.963 68 Q CA 0.665 56.462 55.803 -0.010 0.000 0.866 68 Q CB 0.282 29.014 28.738 -0.009 0.000 0.931 68 Q HN 0.708 nan 8.270 nan 0.000 0.452 69 I N 0.232 120.790 120.570 -0.020 0.000 2.286 69 I HA -0.210 3.961 4.170 0.002 0.000 0.245 69 I C 2.177 178.275 176.117 -0.031 0.000 1.104 69 I CA 0.431 61.715 61.300 -0.026 0.000 1.397 69 I CB -0.212 37.772 38.000 -0.026 0.000 1.072 69 I HN 0.185 nan 8.210 nan 0.000 0.417 70 L N 1.503 122.711 121.223 -0.024 0.000 2.012 70 L HA -0.239 4.102 4.340 0.002 0.000 0.210 70 L C 2.386 179.242 176.870 -0.023 0.000 1.073 70 L CA 2.085 56.916 54.840 -0.016 0.000 0.748 70 L CB -0.820 41.241 42.059 0.003 0.000 0.891 70 L HN 0.232 nan 8.230 nan 0.000 0.431 71 K N -0.729 119.663 120.400 -0.014 0.000 2.063 71 K HA -0.228 4.093 4.320 0.002 0.000 0.208 71 K C 2.202 178.776 176.600 -0.043 0.000 1.048 71 K CA 1.667 57.945 56.287 -0.015 0.000 0.928 71 K CB -0.125 32.375 32.500 -0.001 0.000 0.713 71 K HN 0.303 nan 8.250 nan 0.000 0.442 72 R N 0.684 121.157 120.500 -0.045 0.000 2.093 72 R HA -0.109 4.232 4.340 0.002 0.000 0.224 72 R C 0.830 177.078 176.300 -0.087 0.000 1.101 72 R CA 1.671 57.738 56.100 -0.056 0.000 0.979 72 R CB 0.144 30.420 30.300 -0.041 0.000 0.877 72 R HN 0.098 nan 8.270 nan 0.000 0.441 73 D N 0.065 120.409 120.400 -0.094 0.000 2.305 73 D HA -0.061 4.580 4.640 0.002 0.000 0.206 73 D C 1.619 177.806 176.300 -0.189 0.000 0.974 73 D CA 0.584 54.514 54.000 -0.117 0.000 0.871 73 D CB 0.100 40.849 40.800 -0.085 0.000 0.947 73 D HN 0.227 nan 8.370 nan 0.000 0.516 74 M N 0.412 119.864 119.600 -0.248 0.000 2.156 74 M HA 0.002 4.483 4.480 0.002 0.000 0.264 74 M C -1.134 174.610 176.300 -0.928 0.000 1.067 74 M CA 1.337 56.353 55.300 -0.472 0.000 1.131 74 M CB -0.482 31.886 32.600 -0.386 0.000 1.368 74 M HN -0.142 nan 8.290 nan 0.000 0.416 75 P HA -0.111 nan 4.420 nan 0.000 0.216 75 P C -1.500 175.593 177.300 -0.345 0.000 1.153 75 P CA 1.749 64.483 63.100 -0.610 0.000 0.858 75 P CB -1.147 30.438 31.700 -0.192 0.000 0.789 76 P HA -0.155 nan 4.420 nan 0.000 0.218 76 P C 1.352 178.587 177.300 -0.108 0.000 1.148 76 P CA 1.907 64.931 63.100 -0.127 0.000 0.822 76 P CB -0.604 31.028 31.700 -0.114 0.000 0.784 77 A N -1.526 121.185 122.820 -0.183 0.000 1.930 77 A HA -0.132 4.189 4.320 0.002 0.000 0.217 77 A C 2.049 179.678 177.584 0.075 0.000 1.175 77 A CA 1.095 53.085 52.037 -0.079 0.000 0.627 77 A CB -1.689 17.252 19.000 -0.099 0.000 0.815 77 A HN 0.133 nan 8.150 nan 0.000 0.443 78 F N 0.003 119.947 119.950 -0.011 0.000 2.102 78 F HA -0.194 4.334 4.527 0.001 0.000 0.298 78 F C 2.254 178.044 175.800 -0.015 0.000 1.105 78 F CA 0.928 58.920 58.000 -0.013 0.000 1.239 78 F CB -0.371 38.622 39.000 -0.011 0.000 0.991 78 F HN 0.139 nan 8.300 nan 0.000 0.474 79 I N 0.370 121.046 120.570 0.178 0.000 2.163 79 I HA -0.342 3.829 4.170 0.002 0.000 0.243 79 I C 2.522 178.672 176.117 0.055 0.000 1.085 79 I CA 1.494 62.847 61.300 0.088 0.000 1.347 79 I CB -0.524 37.504 38.000 0.045 0.000 1.044 79 I HN 0.100 nan 8.210 nan 0.000 0.408 80 K N 0.973 121.398 120.400 0.041 0.000 2.032 80 K HA -0.187 4.134 4.320 0.002 0.000 0.209 80 K C 2.095 178.715 176.600 0.033 0.000 1.048 80 K CA 1.752 58.054 56.287 0.025 0.000 0.927 80 K CB -0.048 32.458 32.500 0.009 0.000 0.712 80 K HN 0.106 nan 8.250 nan 0.000 0.441 81 V N 1.688 121.636 119.914 0.055 0.000 2.343 81 V HA -0.221 3.900 4.120 0.002 0.000 0.247 81 V C 2.046 178.154 176.094 0.024 0.000 1.051 81 V CA 1.958 64.284 62.300 0.044 0.000 1.036 81 V CB -0.451 31.411 31.823 0.064 0.000 0.654 81 V HN 0.399 nan 8.190 nan 0.000 0.451 82 E N 0.276 120.495 120.200 0.032 0.000 2.077 82 E HA -0.253 4.098 4.350 0.002 0.000 0.193 82 E C 2.097 178.692 176.600 -0.008 0.000 0.989 82 E CA 1.488 57.892 56.400 0.007 0.000 0.800 82 E CB -0.261 29.448 29.700 0.015 0.000 0.746 82 E HN 0.625 nan 8.360 nan 0.000 0.452 83 N N 0.787 119.487 118.700 0.000 0.000 2.188 83 N HA -0.126 4.615 4.740 0.002 0.000 0.184 83 N C 1.634 177.127 175.510 -0.028 0.000 1.018 83 N CA 1.377 54.419 53.050 -0.014 0.000 0.858 83 N CB -0.056 38.430 38.487 -0.001 0.000 0.989 83 N HN 0.122 nan 8.380 nan 0.000 0.426 84 A N -0.224 122.588 122.820 -0.014 0.000 1.930 84 A HA -0.130 4.191 4.320 0.002 0.000 0.217 84 A C 2.719 180.277 177.584 -0.043 0.000 1.175 84 A CA 1.394 53.421 52.037 -0.017 0.000 0.627 84 A CB -1.414 17.588 19.000 0.003 0.000 0.815 84 A HN 0.579 nan 8.150 nan 0.000 0.443 85 C N -0.720 118.557 119.300 -0.039 0.000 2.429 85 C HA -0.100 4.361 4.460 0.002 0.000 0.277 85 C C 2.956 177.895 174.990 -0.084 0.000 1.262 85 C CA 1.960 60.948 59.018 -0.051 0.000 1.733 85 C CB -1.506 26.210 27.740 -0.039 0.000 2.010 85 C HN 0.626 nan 8.230 nan 0.000 0.483 86 T N 0.445 114.944 114.554 -0.093 0.000 2.803 86 T HA -0.172 4.179 4.350 0.002 0.000 0.269 86 T C 1.736 176.296 174.700 -0.234 0.000 1.052 86 T CA 1.542 63.564 62.100 -0.129 0.000 1.136 86 T CB -0.237 68.569 68.868 -0.103 0.000 0.864 86 T HN 0.661 nan 8.240 nan 0.000 0.467 87 K N 0.663 120.896 120.400 -0.279 0.000 2.097 87 K HA 0.104 4.425 4.320 0.002 0.000 0.205 87 K C 2.173 178.540 176.600 -0.388 0.000 1.050 87 K CA 0.828 56.787 56.287 -0.547 0.000 0.938 87 K CB -0.244 32.052 32.500 -0.341 0.000 0.718 87 K HN 0.305 nan 8.250 nan 0.000 0.442 88 L N 0.453 121.567 121.223 -0.181 0.000 2.072 88 L HA -0.145 4.195 4.340 0.002 0.000 0.205 88 L C 2.309 179.118 176.870 -0.102 0.000 1.079 88 L CA 0.691 55.470 54.840 -0.101 0.000 0.752 88 L CB -0.483 41.542 42.059 -0.057 0.000 0.906 88 L HN -0.039 nan 8.230 nan 0.000 0.436 89 V N 0.057 119.903 119.914 -0.114 0.000 2.287 89 V HA -0.292 3.829 4.120 0.002 0.000 0.248 89 V C 2.718 178.754 176.094 -0.097 0.000 1.053 89 V CA 1.889 64.135 62.300 -0.090 0.000 1.027 89 V CB -0.585 31.187 31.823 -0.084 0.000 0.646 89 V HN 0.400 nan 8.190 nan 0.000 0.447 90 R N 0.880 121.280 120.500 -0.167 0.000 2.105 90 R HA -0.110 4.231 4.340 0.002 0.000 0.239 90 R C 2.131 178.404 176.300 -0.045 0.000 1.135 90 R CA 1.870 57.880 56.100 -0.149 0.000 0.967 90 R CB -0.962 29.133 30.300 -0.341 0.000 0.861 90 R HN 0.477 nan 8.270 nan 0.000 0.442 91 A N 0.020 122.810 122.820 -0.050 0.000 1.902 91 A HA -0.026 4.295 4.320 0.002 0.000 0.217 91 A C 2.358 179.951 177.584 0.014 0.000 1.181 91 A CA 1.721 53.791 52.037 0.055 0.000 0.623 91 A CB -1.017 18.016 19.000 0.054 0.000 0.818 91 A HN 0.462 nan 8.150 nan 0.000 0.443 92 A N -0.727 122.084 122.820 -0.016 0.000 1.902 92 A HA -0.212 4.109 4.320 0.002 0.000 0.217 92 A C 2.135 179.713 177.584 -0.011 0.000 1.181 92 A CA 1.651 53.678 52.037 -0.018 0.000 0.623 92 A CB -0.597 18.388 19.000 -0.026 0.000 0.818 92 A HN 0.651 nan 8.150 nan 0.000 0.443 93 Q N -0.903 118.891 119.800 -0.010 0.000 2.002 93 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 93 Q C 2.271 178.278 176.000 0.011 0.000 0.988 93 Q CA 1.991 57.793 55.803 -0.002 0.000 0.843 93 Q CB -0.334 28.403 28.738 -0.001 0.000 0.908 93 Q HN 0.730 nan 8.270 nan 0.000 0.420 94 M N 0.265 119.882 119.600 0.028 0.000 2.108 94 M HA -0.208 4.273 4.480 0.002 0.000 0.261 94 M C 2.142 178.452 176.300 0.017 0.000 1.066 94 M CA 1.429 56.751 55.300 0.036 0.000 1.107 94 M CB -0.315 32.325 32.600 0.066 0.000 1.356 94 M HN 0.207 nan 8.290 nan 0.000 0.406 95 L N -0.524 120.700 121.223 0.002 0.000 2.201 95 L HA -0.189 4.152 4.340 0.002 0.000 0.212 95 L C 2.620 179.476 176.870 -0.025 0.000 1.105 95 L CA 1.035 55.861 54.840 -0.023 0.000 0.775 95 L CB -0.607 41.431 42.059 -0.036 0.000 0.913 95 L HN 0.438 nan 8.230 nan 0.000 0.440 96 Q N 0.037 119.829 119.800 -0.013 0.000 2.167 96 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 96 Q C 2.207 178.206 176.000 -0.002 0.000 0.970 96 Q CA 1.529 57.326 55.803 -0.011 0.000 0.855 96 Q CB 0.077 28.811 28.738 -0.008 0.000 0.911 96 Q HN 0.536 nan 8.270 nan 0.000 0.438 97 A N -0.084 122.740 122.820 0.006 0.000 1.975 97 A HA -0.024 4.297 4.320 0.002 0.000 0.215 97 A C 0.302 177.904 177.584 0.029 0.000 1.170 97 A CA 0.994 53.042 52.037 0.017 0.000 0.656 97 A CB 0.384 19.396 19.000 0.021 0.000 0.821 97 A HN 0.376 nan 8.150 nan 0.000 0.449 98 D N -2.443 117.972 120.400 0.025 0.000 2.365 98 D HA 0.349 4.990 4.640 0.002 0.000 0.235 98 D C -2.623 173.672 176.300 -0.008 0.000 1.368 98 D CA -1.485 52.546 54.000 0.052 0.000 1.001 98 D CB 1.431 42.280 40.800 0.081 0.000 1.364 98 D HN -0.157 nan 8.370 nan 0.000 0.577 99 P HA -0.057 nan 4.420 nan 0.000 0.223 99 P C 0.249 177.295 177.300 -0.423 0.000 1.144 99 P CA 0.993 63.906 63.100 -0.313 0.000 0.783 99 P CB -0.001 31.416 31.700 -0.470 0.000 0.771 100 Y N -2.151 118.155 120.300 0.009 0.000 2.485 100 Y HA 0.230 4.781 4.550 0.002 0.000 0.260 100 Y C 1.189 177.088 175.900 -0.001 0.000 1.173 100 Y CA -0.417 57.689 58.100 0.010 0.000 1.252 100 Y CB -0.417 38.050 38.460 0.011 0.000 1.123 100 Y HN -0.197 nan 8.280 nan 0.000 0.524 101 S N 0.552 116.301 115.700 0.082 0.000 2.596 101 S HA -0.005 4.466 4.470 0.002 0.000 0.298 101 S C 1.327 175.935 174.600 0.013 0.000 1.255 101 S CA -0.204 58.024 58.200 0.046 0.000 1.083 101 S CB 0.491 63.705 63.200 0.024 0.000 0.837 101 S HN 0.226 nan 8.310 nan 0.000 0.499 102 V N 7.841 127.761 119.914 0.009 0.000 2.379 102 V HA -0.013 4.108 4.120 0.002 0.000 0.245 102 V C -0.715 175.339 176.094 -0.068 0.000 1.044 102 V CA 1.228 63.516 62.300 -0.020 0.000 1.036 102 V CB -1.567 30.249 31.823 -0.012 0.000 0.664 102 V HN 0.658 nan 8.190 nan 0.000 0.453 103 P HA -0.141 nan 4.420 nan 0.000 0.216 103 P C 1.743 178.951 177.300 -0.152 0.000 1.150 103 P CA 1.955 64.946 63.100 -0.180 0.000 0.837 103 P CB -0.115 31.491 31.700 -0.157 0.000 0.786 104 A N -0.007 122.795 122.820 -0.030 0.000 1.908 104 A HA -0.237 4.084 4.320 0.002 0.000 0.218 104 A C 2.244 179.820 177.584 -0.012 0.000 1.181 104 A CA 1.686 53.748 52.037 0.043 0.000 0.627 104 A CB -1.105 17.904 19.000 0.015 0.000 0.818 104 A HN 0.076 nan 8.150 nan 0.000 0.445 105 R N -0.362 120.079 120.500 -0.098 0.000 2.081 105 R HA -0.101 4.240 4.340 0.002 0.000 0.235 105 R C 1.565 177.793 176.300 -0.120 0.000 1.131 105 R CA 1.450 57.432 56.100 -0.197 0.000 0.960 105 R CB -0.325 29.814 30.300 -0.268 0.000 0.856 105 R HN 0.482 nan 8.270 nan 0.000 0.436 106 D N -0.327 120.016 120.400 -0.095 0.000 2.178 106 D HA -0.150 4.491 4.640 0.002 0.000 0.202 106 D C 1.656 177.959 176.300 0.003 0.000 0.974 106 D CA 1.191 55.146 54.000 -0.075 0.000 0.841 106 D CB -0.138 40.581 40.800 -0.136 0.000 0.953 106 D HN 0.352 nan 8.370 nan 0.000 0.478 107 Y N 0.246 120.521 120.300 -0.042 0.000 2.242 107 Y HA -0.167 4.384 4.550 0.002 0.000 0.291 107 Y C 2.354 178.233 175.900 -0.035 0.000 1.137 107 Y CA -0.106 57.975 58.100 -0.032 0.000 1.181 107 Y CB 0.089 38.530 38.460 -0.031 0.000 0.989 107 Y HN -0.061 nan 8.280 nan 0.000 0.527 108 L N 0.434 121.725 121.223 0.113 0.000 2.012 108 L HA -0.243 4.098 4.340 0.002 0.000 0.210 108 L C 1.956 178.847 176.870 0.036 0.000 1.073 108 L CA 1.722 56.583 54.840 0.035 0.000 0.748 108 L CB -0.679 41.359 42.059 -0.035 0.000 0.891 108 L HN 0.186 nan 8.230 nan 0.000 0.431 109 I N -0.854 119.734 120.570 0.031 0.000 2.202 109 I HA -0.259 3.912 4.170 0.002 0.000 0.242 109 I C 2.160 178.311 176.117 0.056 0.000 1.091 109 I CA 1.406 62.732 61.300 0.043 0.000 1.368 109 I CB -0.488 37.533 38.000 0.036 0.000 1.058 109 I HN 0.289 nan 8.210 nan 0.000 0.410 110 D N 0.801 121.245 120.400 0.073 0.000 2.117 110 D HA -0.132 4.509 4.640 0.002 0.000 0.197 110 D C 2.149 178.492 176.300 0.072 0.000 0.987 110 D CA 1.705 55.754 54.000 0.080 0.000 0.829 110 D CB -0.255 40.615 40.800 0.117 0.000 0.961 110 D HN 0.410 nan 8.370 nan 0.000 0.460 111 G N 0.318 109.163 108.800 0.074 0.000 2.418 111 G HA2 -0.218 3.743 3.960 0.002 0.000 0.217 111 G HA3 -0.218 3.743 3.960 0.002 0.000 0.217 111 G C 1.896 176.812 174.900 0.027 0.000 1.158 111 G CA 0.923 46.042 45.100 0.032 0.000 0.771 111 G HN 0.199 nan 8.290 nan 0.000 0.545 112 S N 0.187 115.908 115.700 0.034 0.000 2.355 112 S HA -0.045 4.426 4.470 0.002 0.000 0.222 112 S C 2.408 177.034 174.600 0.044 0.000 1.031 112 S CA 0.790 59.011 58.200 0.035 0.000 0.993 112 S CB -0.198 63.026 63.200 0.040 0.000 0.859 112 S HN 0.350 nan 8.310 nan 0.000 0.453 113 R N 0.595 121.125 120.500 0.050 0.000 2.091 113 R HA -0.088 4.253 4.340 0.002 0.000 0.238 113 R C 2.627 178.955 176.300 0.047 0.000 1.136 113 R CA 1.342 57.475 56.100 0.055 0.000 0.959 113 R CB -0.916 29.416 30.300 0.053 0.000 0.856 113 R HN 0.498 nan 8.270 nan 0.000 0.437 114 G N 1.248 110.072 108.800 0.039 0.000 2.418 114 G HA2 -0.220 3.741 3.960 0.002 0.000 0.217 114 G HA3 -0.220 3.741 3.960 0.002 0.000 0.217 114 G C 1.485 176.403 174.900 0.029 0.000 1.158 114 G CA 0.472 45.591 45.100 0.031 0.000 0.771 114 G HN 0.170 nan 8.290 nan 0.000 0.545 115 I N 0.021 120.607 120.570 0.028 0.000 2.315 115 I HA -0.089 4.082 4.170 0.002 0.000 0.248 115 I C 2.576 178.713 176.117 0.035 0.000 1.117 115 I CA 0.493 61.808 61.300 0.025 0.000 1.404 115 I CB -0.174 37.835 38.000 0.015 0.000 1.071 115 I HN 0.180 nan 8.210 nan 0.000 0.419 116 L N 0.401 121.652 121.223 0.046 0.000 2.017 116 L HA -0.224 4.117 4.340 0.002 0.000 0.208 116 L C 2.649 179.566 176.870 0.080 0.000 1.073 116 L CA 2.117 56.996 54.840 0.066 0.000 0.745 116 L CB -0.866 41.249 42.059 0.094 0.000 0.894 116 L HN 0.121 nan 8.230 nan 0.000 0.432 117 S N -0.628 115.112 115.700 0.067 0.000 2.356 117 S HA -0.125 4.346 4.470 0.002 0.000 0.223 117 S C 2.038 176.659 174.600 0.035 0.000 1.032 117 S CA 1.306 59.537 58.200 0.053 0.000 1.005 117 S CB -0.926 62.291 63.200 0.028 0.000 0.867 117 S HN 0.673 nan 8.310 nan 0.000 0.449 118 G N 0.004 108.822 108.800 0.031 0.000 2.408 118 G HA2 -0.124 3.837 3.960 0.002 0.000 0.217 118 G HA3 -0.124 3.837 3.960 0.002 0.000 0.217 118 G C 1.501 176.426 174.900 0.040 0.000 1.150 118 G CA 1.402 46.519 45.100 0.028 0.000 0.776 118 G HN 0.564 nan 8.290 nan 0.000 0.542 119 T N 0.533 115.114 114.554 0.043 0.000 2.821 119 T HA -0.097 4.253 4.350 0.002 0.000 0.267 119 T C 2.640 177.366 174.700 0.045 0.000 1.046 119 T CA 1.453 63.576 62.100 0.039 0.000 1.139 119 T CB -0.223 68.656 68.868 0.018 0.000 0.871 119 T HN 0.324 nan 8.240 nan 0.000 0.454 120 S N 1.188 116.927 115.700 0.066 0.000 2.348 120 S HA -0.181 4.290 4.470 0.002 0.000 0.221 120 S C 1.773 176.419 174.600 0.076 0.000 1.033 120 S CA 1.534 59.799 58.200 0.109 0.000 1.010 120 S CB -0.586 62.721 63.200 0.179 0.000 0.891 120 S HN 0.394 nan 8.310 nan 0.000 0.442 121 D N 1.297 121.715 120.400 0.031 0.000 2.123 121 D HA -0.107 4.533 4.640 0.002 0.000 0.196 121 D C 1.987 178.291 176.300 0.008 0.000 0.992 121 D CA 1.012 55.005 54.000 -0.012 0.000 0.833 121 D CB -0.654 40.115 40.800 -0.051 0.000 0.954 121 D HN 0.400 nan 8.370 nan 0.000 0.455 122 L N 0.313 121.551 121.223 0.024 0.000 2.042 122 L HA -0.157 4.184 4.340 0.002 0.000 0.210 122 L C 2.315 179.241 176.870 0.093 0.000 1.076 122 L CA 1.008 55.874 54.840 0.044 0.000 0.749 122 L CB -0.093 42.010 42.059 0.073 0.000 0.893 122 L HN 0.016 nan 8.230 nan 0.000 0.432 123 L N -0.905 120.374 121.223 0.093 0.000 2.156 123 L HA -0.197 4.144 4.340 0.002 0.000 0.208 123 L C 2.389 179.373 176.870 0.189 0.000 1.095 123 L CA 0.775 55.698 54.840 0.138 0.000 0.770 123 L CB -0.307 41.807 42.059 0.091 0.000 0.914 123 L HN 0.312 nan 8.230 nan 0.000 0.439 124 L N -0.952 120.349 121.223 0.130 0.000 2.156 124 L HA -0.136 4.205 4.340 0.002 0.000 0.208 124 L C 2.535 179.449 176.870 0.073 0.000 1.095 124 L CA 1.093 55.994 54.840 0.101 0.000 0.770 124 L CB -0.613 41.474 42.059 0.047 0.000 0.914 124 L HN 0.235 nan 8.230 nan 0.000 0.439 125 T N -0.356 114.239 114.554 0.067 0.000 2.777 125 T HA -0.192 4.159 4.350 0.002 0.000 0.266 125 T C 1.580 176.326 174.700 0.077 0.000 1.040 125 T CA 1.247 63.371 62.100 0.040 0.000 1.141 125 T CB -0.290 68.585 68.868 0.012 0.000 0.868 125 T HN 0.211 nan 8.240 nan 0.000 0.444 126 F N 2.191 122.147 119.950 0.010 0.000 2.102 126 F HA -0.072 4.456 4.527 0.001 0.000 0.298 126 F C 2.061 177.881 175.800 0.033 0.000 1.105 126 F CA 1.520 59.534 58.000 0.022 0.000 1.239 126 F CB -0.493 38.526 39.000 0.032 0.000 0.991 126 F HN 0.117 nan 8.300 nan 0.000 0.474 127 D N -0.237 120.216 120.400 0.089 0.000 2.123 127 D HA -0.211 4.430 4.640 0.002 0.000 0.196 127 D C 1.996 178.268 176.300 -0.048 0.000 0.992 127 D CA 1.734 55.751 54.000 0.027 0.000 0.833 127 D CB -0.114 40.794 40.800 0.181 0.000 0.954 127 D HN 0.495 nan 8.370 nan 0.000 0.455 128 E N -0.392 119.791 120.200 -0.028 0.000 2.150 128 E HA -0.113 4.237 4.350 0.002 0.000 0.193 128 E C 2.066 178.614 176.600 -0.087 0.000 0.985 128 E CA 0.807 57.185 56.400 -0.037 0.000 0.814 128 E CB -0.088 29.598 29.700 -0.023 0.000 0.752 128 E HN 0.373 nan 8.360 nan 0.000 0.466 129 A N 1.045 123.775 122.820 -0.150 0.000 1.930 129 A HA -0.203 4.118 4.320 0.002 0.000 0.217 129 A C 2.010 179.460 177.584 -0.223 0.000 1.175 129 A CA 1.383 53.313 52.037 -0.179 0.000 0.627 129 A CB -0.261 18.608 19.000 -0.217 0.000 0.815 129 A HN 0.072 nan 8.150 nan 0.000 0.443 130 E N -0.261 119.742 120.200 -0.328 0.000 2.077 130 E HA -0.104 4.247 4.350 0.002 0.000 0.193 130 E C 1.867 178.389 176.600 -0.129 0.000 0.989 130 E CA 1.307 57.541 56.400 -0.276 0.000 0.800 130 E CB -0.279 29.231 29.700 -0.315 0.000 0.746 130 E HN 0.270 nan 8.360 nan 0.000 0.452 131 V N 0.436 120.297 119.914 -0.088 0.000 2.515 131 V HA -0.186 3.935 4.120 0.002 0.000 0.250 131 V C 2.232 178.299 176.094 -0.044 0.000 1.058 131 V CA 1.705 63.981 62.300 -0.041 0.000 1.064 131 V CB -0.377 31.443 31.823 -0.005 0.000 0.675 131 V HN 0.218 nan 8.190 nan 0.000 0.461 132 R N -0.026 120.440 120.500 -0.057 0.000 2.120 132 R HA -0.149 4.192 4.340 0.002 0.000 0.234 132 R C 2.374 178.646 176.300 -0.046 0.000 1.123 132 R CA 1.222 57.294 56.100 -0.047 0.000 0.975 132 R CB -0.240 30.030 30.300 -0.050 0.000 0.866 132 R HN 0.511 nan 8.270 nan 0.000 0.446 133 K N 0.422 120.787 120.400 -0.059 0.000 2.057 133 K HA -0.106 4.215 4.320 0.002 0.000 0.207 133 K C 2.035 178.612 176.600 -0.038 0.000 1.049 133 K CA 1.269 57.526 56.287 -0.050 0.000 0.931 133 K CB -0.091 32.372 32.500 -0.060 0.000 0.714 133 K HN 0.177 nan 8.250 nan 0.000 0.440 134 I N 0.908 121.456 120.570 -0.037 0.000 2.315 134 I HA -0.240 3.931 4.170 0.002 0.000 0.248 134 I C 2.157 178.259 176.117 -0.024 0.000 1.117 134 I CA 1.102 62.385 61.300 -0.028 0.000 1.404 134 I CB -0.242 37.744 38.000 -0.023 0.000 1.071 134 I HN 0.114 nan 8.210 nan 0.000 0.419 135 I N 0.425 120.980 120.570 -0.025 0.000 2.394 135 I HA -0.242 3.929 4.170 0.002 0.000 0.251 135 I C 2.660 178.765 176.117 -0.020 0.000 1.136 135 I CA 1.185 62.472 61.300 -0.022 0.000 1.425 135 I CB -0.332 37.654 38.000 -0.022 0.000 1.079 135 I HN 0.148 nan 8.210 nan 0.000 0.425 136 R N 0.133 120.619 120.500 -0.023 0.000 2.092 136 R HA -0.087 4.254 4.340 0.002 0.000 0.231 136 R C 2.289 178.576 176.300 -0.021 0.000 1.119 136 R CA 0.991 57.078 56.100 -0.021 0.000 0.970 136 R CB -0.215 30.071 30.300 -0.023 0.000 0.864 136 R HN 0.149 nan 8.270 nan 0.000 0.440 137 V N -0.332 119.568 119.914 -0.024 0.000 2.358 137 V HA -0.307 3.814 4.120 0.002 0.000 0.246 137 V C 2.245 178.327 176.094 -0.021 0.000 1.047 137 V CA 1.590 63.874 62.300 -0.027 0.000 1.035 137 V CB -0.294 31.512 31.823 -0.028 0.000 0.658 137 V HN 0.505 nan 8.190 nan 0.000 0.452 138 C N -0.221 119.069 119.300 -0.017 0.000 2.446 138 C HA -0.129 4.332 4.460 0.002 0.000 0.277 138 C C 2.699 177.686 174.990 -0.005 0.000 1.275 138 C CA 0.811 59.822 59.018 -0.012 0.000 1.727 138 C CB -0.954 26.778 27.740 -0.014 0.000 2.010 138 C HN 0.524 nan 8.230 nan 0.000 0.486 139 K N 0.548 120.944 120.400 -0.006 0.000 2.211 139 K HA -0.038 4.283 4.320 0.002 0.000 0.203 139 K C 2.190 178.797 176.600 0.011 0.000 1.050 139 K CA 1.364 57.651 56.287 0.000 0.000 0.945 139 K CB -0.392 32.106 32.500 -0.004 0.000 0.732 139 K HN 0.599 nan 8.250 nan 0.000 0.451 140 G N 1.321 110.123 108.800 0.004 0.000 2.422 140 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 140 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 140 G C 1.441 176.362 174.900 0.034 0.000 1.140 140 G CA 0.441 45.547 45.100 0.009 0.000 0.775 140 G HN 0.143 nan 8.290 nan 0.000 0.545 141 I N 0.038 120.624 120.570 0.026 0.000 2.500 141 I HA 0.022 4.193 4.170 0.002 0.000 0.252 141 I C 2.563 178.731 176.117 0.085 0.000 1.142 141 I CA 0.205 61.539 61.300 0.057 0.000 1.451 141 I CB -0.085 37.929 38.000 0.024 0.000 1.093 141 I HN 0.116 nan 8.210 nan 0.000 0.430 142 L N 0.611 121.863 121.223 0.049 0.000 2.017 142 L HA -0.213 4.128 4.340 0.002 0.000 0.208 142 L C 2.551 179.454 176.870 0.054 0.000 1.073 142 L CA 1.627 56.490 54.840 0.037 0.000 0.745 142 L CB -0.475 41.592 42.059 0.014 0.000 0.894 142 L HN 0.245 nan 8.230 nan 0.000 0.432 143 E N -0.848 119.391 120.200 0.066 0.000 2.038 143 E HA -0.298 4.053 4.350 0.002 0.000 0.195 143 E C 2.071 178.746 176.600 0.125 0.000 1.000 143 E CA 1.737 58.183 56.400 0.077 0.000 0.803 143 E CB -0.250 29.496 29.700 0.077 0.000 0.750 143 E HN 0.375 nan 8.360 nan 0.000 0.448 144 Y N 1.240 121.553 120.300 0.021 0.000 2.224 144 Y HA -0.168 4.383 4.550 0.001 0.000 0.289 144 Y C 1.981 177.968 175.900 0.146 0.000 1.146 144 Y CA 1.196 59.325 58.100 0.049 0.000 1.182 144 Y CB -0.144 38.293 38.460 -0.038 0.000 0.983 144 Y HN -0.021 nan 8.280 nan 0.000 0.524 145 L N -1.422 119.879 121.223 0.130 0.000 2.191 145 L HA -0.243 4.098 4.340 0.002 0.000 0.212 145 L C 2.388 179.254 176.870 -0.005 0.000 1.103 145 L CA 1.729 56.624 54.840 0.092 0.000 0.769 145 L CB -0.820 41.277 42.059 0.064 0.000 0.908 145 L HN 0.146 nan 8.230 nan 0.000 0.438 146 T N -0.645 113.901 114.554 -0.012 0.000 2.962 146 T HA -0.083 4.268 4.350 0.002 0.000 0.270 146 T C 1.587 176.237 174.700 -0.083 0.000 1.088 146 T CA 1.244 63.319 62.100 -0.043 0.000 1.127 146 T CB -0.018 68.840 68.868 -0.016 0.000 0.883 146 T HN 0.344 nan 8.240 nan 0.000 0.493 147 V N -0.784 119.065 119.914 -0.109 0.000 3.649 147 V HA 0.528 4.649 4.120 0.002 0.000 0.275 147 V C 2.337 178.260 176.094 -0.284 0.000 1.281 147 V CA 0.625 62.837 62.300 -0.147 0.000 1.143 147 V CB -0.945 30.808 31.823 -0.117 0.000 0.892 147 V HN 0.316 nan 8.190 nan 0.000 0.441 148 A N 0.754 123.356 122.820 -0.364 0.000 1.978 148 A HA -0.220 4.101 4.320 0.002 0.000 0.220 148 A C 2.070 179.375 177.584 -0.464 0.000 1.170 148 A CA 2.105 53.755 52.037 -0.645 0.000 0.636 148 A CB -0.570 18.165 19.000 -0.441 0.000 0.810 148 A HN 0.656 nan 8.150 nan 0.000 0.448 149 E N -0.462 119.551 120.200 -0.312 0.000 2.114 149 E HA -0.189 4.162 4.350 0.002 0.000 0.199 149 E C 1.974 178.443 176.600 -0.218 0.000 1.008 149 E CA 1.590 57.829 56.400 -0.269 0.000 0.810 149 E CB -0.335 29.262 29.700 -0.172 0.000 0.739 149 E HN 0.458 nan 8.360 nan 0.000 0.456 150 V N 1.163 120.974 119.914 -0.171 0.000 2.287 150 V HA -0.177 3.944 4.120 0.002 0.000 0.248 150 V C 1.239 177.297 176.094 -0.059 0.000 1.053 150 V CA 0.869 63.115 62.300 -0.091 0.000 1.027 150 V CB -0.447 31.334 31.823 -0.071 0.000 0.646 150 V HN 0.070 nan 8.190 nan 0.000 0.447 151 V N 1.843 121.674 119.914 -0.139 0.000 2.621 151 V HA -0.117 4.004 4.120 0.002 0.000 0.300 151 V C 1.081 177.242 176.094 0.113 0.000 1.031 151 V CA 1.151 63.411 62.300 -0.068 0.000 1.210 151 V CB -0.513 31.187 31.823 -0.206 0.000 0.864 151 V HN 0.651 nan 8.190 nan 0.000 0.477 152 E N 1.692 121.966 120.200 0.124 0.000 2.702 152 E HA 0.128 4.479 4.350 0.002 0.000 0.225 152 E C 0.141 176.766 176.600 0.042 0.000 0.942 152 E CA -0.077 56.415 56.400 0.153 0.000 1.210 152 E CB 1.166 30.939 29.700 0.120 0.000 1.143 152 E HN 0.720 nan 8.360 nan 0.000 0.544 153 T N 0.951 115.532 114.554 0.044 0.000 2.918 153 T HA 0.182 4.533 4.350 0.002 0.000 0.286 153 T C 0.570 175.291 174.700 0.035 0.000 1.026 153 T CA -0.520 61.595 62.100 0.025 0.000 1.031 153 T CB 1.745 70.630 68.868 0.028 0.000 1.046 153 T HN -0.089 nan 8.240 nan 0.000 0.479 154 M N 1.738 121.353 119.600 0.024 0.000 2.296 154 M HA -0.015 4.466 4.480 0.002 0.000 0.265 154 M C 2.023 178.348 176.300 0.043 0.000 1.064 154 M CA 1.440 56.759 55.300 0.032 0.000 1.109 154 M CB -0.469 32.143 32.600 0.020 0.000 1.396 154 M HN 0.803 nan 8.290 nan 0.000 0.430 155 E N -1.928 118.296 120.200 0.040 0.000 2.190 155 E HA -0.133 4.218 4.350 0.002 0.000 0.191 155 E C 1.080 177.719 176.600 0.064 0.000 0.978 155 E CA 1.140 57.568 56.400 0.047 0.000 0.839 155 E CB -0.435 29.288 29.700 0.037 0.000 0.787 155 E HN 0.318 nan 8.360 nan 0.000 0.473 156 D N 0.739 121.178 120.400 0.064 0.000 2.264 156 D HA -0.091 4.550 4.640 0.002 0.000 0.208 156 D C 1.796 178.166 176.300 0.116 0.000 0.966 156 D CA 0.478 54.528 54.000 0.083 0.000 0.864 156 D CB 0.060 40.898 40.800 0.062 0.000 0.933 156 D HN 0.208 nan 8.370 nan 0.000 0.499 157 L N 0.078 121.360 121.223 0.098 0.000 2.131 157 L HA -0.045 4.295 4.340 0.002 0.000 0.206 157 L C 1.962 178.927 176.870 0.157 0.000 1.087 157 L CA 1.109 56.021 54.840 0.121 0.000 0.767 157 L CB -0.230 41.880 42.059 0.086 0.000 0.917 157 L HN -0.154 nan 8.230 nan 0.000 0.441 158 V N -0.783 119.199 119.914 0.113 0.000 2.515 158 V HA -0.212 3.909 4.120 0.002 0.000 0.250 158 V C 2.383 178.542 176.094 0.109 0.000 1.058 158 V CA 1.995 64.354 62.300 0.098 0.000 1.064 158 V CB -0.965 30.898 31.823 0.067 0.000 0.675 158 V HN 0.505 nan 8.190 nan 0.000 0.461 159 T N -1.107 113.523 114.554 0.127 0.000 2.812 159 T HA -0.148 4.203 4.350 0.002 0.000 0.264 159 T C 1.746 176.557 174.700 0.186 0.000 1.042 159 T CA 1.544 63.721 62.100 0.129 0.000 1.140 159 T CB -0.289 68.654 68.868 0.126 0.000 0.870 159 T HN 0.523 nan 8.240 nan 0.000 0.445 160 Y N 2.279 122.652 120.300 0.121 0.000 2.097 160 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 160 Y C 2.652 178.677 175.900 0.209 0.000 1.152 160 Y CA 1.755 59.969 58.100 0.191 0.000 1.136 160 Y CB -0.862 37.638 38.460 0.068 0.000 0.975 160 Y HN 0.128 nan 8.280 nan 0.000 0.498 161 T N 0.695 115.384 114.554 0.225 0.000 2.720 161 T HA -0.267 4.084 4.350 0.002 0.000 0.268 161 T C 1.890 176.606 174.700 0.027 0.000 1.037 161 T CA 1.825 63.995 62.100 0.116 0.000 1.144 161 T CB -0.361 68.583 68.868 0.127 0.000 0.864 161 T HN 0.345 nan 8.240 nan 0.000 0.444 162 K N 0.971 121.391 120.400 0.035 0.000 2.113 162 K HA -0.190 4.131 4.320 0.002 0.000 0.208 162 K C 1.926 178.488 176.600 -0.063 0.000 1.047 162 K CA 1.582 57.867 56.287 -0.003 0.000 0.928 162 K CB -0.064 32.445 32.500 0.015 0.000 0.716 162 K HN 0.258 nan 8.250 nan 0.000 0.446 163 N N 0.802 119.433 118.700 -0.115 0.000 2.197 163 N HA -0.120 4.621 4.740 0.002 0.000 0.184 163 N C 1.810 177.119 175.510 -0.334 0.000 1.030 163 N CA 0.718 53.604 53.050 -0.273 0.000 0.851 163 N CB -0.500 37.709 38.487 -0.464 0.000 1.003 163 N HN 0.099 nan 8.380 nan 0.000 0.430 164 L N 1.803 122.842 121.223 -0.307 0.000 2.081 164 L HA -0.059 4.281 4.340 0.002 0.000 0.212 164 L C 2.055 178.860 176.870 -0.108 0.000 1.080 164 L CA 1.695 56.417 54.840 -0.197 0.000 0.754 164 L CB -1.155 40.827 42.059 -0.127 0.000 0.893 164 L HN 0.180 nan 8.230 nan 0.000 0.433 165 G N -0.544 108.210 108.800 -0.076 0.000 2.545 165 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 165 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 165 G C -0.510 174.357 174.900 -0.054 0.000 1.218 165 G CA 1.025 46.100 45.100 -0.042 0.000 0.787 165 G HN 0.365 nan 8.290 nan 0.000 0.571 166 P HA -0.069 nan 4.420 nan 0.000 0.214 166 P C 2.193 179.446 177.300 -0.078 0.000 1.163 166 P CA 1.903 64.962 63.100 -0.070 0.000 0.889 166 P CB -0.554 31.096 31.700 -0.082 0.000 0.790 167 G N -0.341 108.389 108.800 -0.115 0.000 2.513 167 G HA2 -0.307 3.654 3.960 0.002 0.000 0.219 167 G HA3 -0.307 3.654 3.960 0.002 0.000 0.219 167 G C 1.480 176.340 174.900 -0.066 0.000 1.160 167 G CA 1.252 46.286 45.100 -0.110 0.000 0.767 167 G HN 0.126 nan 8.290 nan 0.000 0.571 168 M N 0.612 120.180 119.600 -0.052 0.000 2.159 168 M HA -0.057 4.424 4.480 0.002 0.000 0.263 168 M C 2.688 178.975 176.300 -0.022 0.000 1.063 168 M CA 1.515 56.800 55.300 -0.025 0.000 1.110 168 M CB -1.509 31.084 32.600 -0.011 0.000 1.374 168 M HN 0.186 nan 8.290 nan 0.000 0.411 169 T N 0.204 114.742 114.554 -0.026 0.000 2.777 169 T HA -0.150 4.201 4.350 0.002 0.000 0.266 169 T C 1.902 176.589 174.700 -0.021 0.000 1.040 169 T CA 1.399 63.487 62.100 -0.020 0.000 1.141 169 T CB -0.088 68.767 68.868 -0.021 0.000 0.868 169 T HN 0.380 nan 8.240 nan 0.000 0.444 170 K N 0.717 121.099 120.400 -0.029 0.000 2.025 170 K HA -0.005 4.316 4.320 0.002 0.000 0.207 170 K C 2.428 179.015 176.600 -0.022 0.000 1.049 170 K CA 1.137 57.408 56.287 -0.027 0.000 0.933 170 K CB -0.233 32.245 32.500 -0.036 0.000 0.714 170 K HN 0.281 nan 8.250 nan 0.000 0.438 171 M N 0.337 119.923 119.600 -0.024 0.000 2.086 171 M HA -0.160 4.321 4.480 0.002 0.000 0.261 171 M C 2.062 178.355 176.300 -0.011 0.000 1.067 171 M CA 1.904 57.193 55.300 -0.018 0.000 1.116 171 M CB -0.184 32.406 32.600 -0.017 0.000 1.348 171 M HN 0.253 nan 8.290 nan 0.000 0.407 172 A N 0.486 123.300 122.820 -0.010 0.000 1.908 172 A HA -0.263 4.058 4.320 0.002 0.000 0.218 172 A C 2.110 179.692 177.584 -0.003 0.000 1.181 172 A CA 2.294 54.328 52.037 -0.004 0.000 0.627 172 A CB -0.782 18.216 19.000 -0.003 0.000 0.818 172 A HN 0.642 nan 8.150 nan 0.000 0.445 173 K N -0.965 119.432 120.400 -0.005 0.000 2.057 173 K HA -0.029 4.292 4.320 0.002 0.000 0.206 173 K C 2.070 178.669 176.600 -0.002 0.000 1.050 173 K CA 1.511 57.796 56.287 -0.003 0.000 0.935 173 K CB -0.249 32.248 32.500 -0.005 0.000 0.715 173 K HN 0.487 nan 8.250 nan 0.000 0.439 174 M N 0.452 120.049 119.600 -0.005 0.000 2.117 174 M HA -0.156 4.325 4.480 0.002 0.000 0.262 174 M C 1.827 178.126 176.300 -0.002 0.000 1.065 174 M CA 1.117 56.414 55.300 -0.005 0.000 1.114 174 M CB -0.157 32.436 32.600 -0.010 0.000 1.361 174 M HN 0.152 nan 8.290 nan 0.000 0.408 175 I N 0.196 120.765 120.570 -0.003 0.000 2.315 175 I HA -0.240 3.931 4.170 0.002 0.000 0.248 175 I C 1.991 178.110 176.117 0.005 0.000 1.117 175 I CA 1.565 62.865 61.300 -0.000 0.000 1.404 175 I CB -1.421 36.578 38.000 -0.001 0.000 1.071 175 I HN 0.308 nan 8.210 nan 0.000 0.419 176 D N 0.969 121.372 120.400 0.005 0.000 2.097 176 D HA -0.192 4.449 4.640 0.002 0.000 0.197 176 D C 2.097 178.403 176.300 0.010 0.000 0.984 176 D CA 1.388 55.393 54.000 0.008 0.000 0.826 176 D CB 0.153 40.957 40.800 0.007 0.000 0.973 176 D HN 0.327 nan 8.370 nan 0.000 0.460 177 E N -0.733 119.473 120.200 0.009 0.000 2.106 177 E HA -0.167 4.184 4.350 0.002 0.000 0.192 177 E C 2.102 178.711 176.600 0.015 0.000 0.984 177 E CA 0.591 56.998 56.400 0.013 0.000 0.806 177 E CB 0.053 29.761 29.700 0.013 0.000 0.750 177 E HN 0.040 nan 8.360 nan 0.000 0.458 178 R N 1.576 122.083 120.500 0.012 0.000 2.066 178 R HA -0.194 4.147 4.340 0.002 0.000 0.232 178 R C 2.273 178.580 176.300 0.013 0.000 1.131 178 R CA 2.171 58.279 56.100 0.012 0.000 0.955 178 R CB -0.433 29.871 30.300 0.007 0.000 0.851 178 R HN 0.152 nan 8.270 nan 0.000 0.432 179 Q N 0.320 120.128 119.800 0.014 0.000 2.112 179 Q HA -0.222 4.119 4.340 0.002 0.000 0.206 179 Q C 1.852 177.865 176.000 0.021 0.000 0.987 179 Q CA 2.182 57.997 55.803 0.020 0.000 0.858 179 Q CB -0.632 28.118 28.738 0.021 0.000 0.905 179 Q HN 0.538 nan 8.270 nan 0.000 0.420 180 Q N -0.145 119.666 119.800 0.018 0.000 2.291 180 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 180 Q C 1.638 177.650 176.000 0.020 0.000 0.976 180 Q CA 1.098 56.912 55.803 0.018 0.000 0.875 180 Q CB 0.031 28.779 28.738 0.016 0.000 0.927 180 Q HN 0.449 nan 8.270 nan 0.000 0.450 181 E N 0.160 120.372 120.200 0.020 0.000 2.442 181 E HA 0.052 4.403 4.350 0.002 0.000 0.195 181 E C 0.273 176.882 176.600 0.015 0.000 1.030 181 E CA 0.145 56.560 56.400 0.023 0.000 0.869 181 E CB 0.252 29.971 29.700 0.030 0.000 0.857 181 E HN 0.351 nan 8.360 nan 0.000 0.505 182 L N 1.213 122.442 121.223 0.010 0.000 2.439 182 L HA 0.051 4.392 4.340 0.002 0.000 0.269 182 L C 1.588 178.482 176.870 0.040 0.000 1.179 182 L CA 0.250 55.096 54.840 0.011 0.000 0.828 182 L CB 0.721 42.806 42.059 0.042 0.000 1.106 182 L HN -0.007 nan 8.230 nan 0.000 0.467 183 T N -3.120 111.479 114.554 0.076 0.000 3.086 183 T HA 0.101 4.452 4.350 0.002 0.000 0.250 183 T C 0.291 174.899 174.700 -0.152 0.000 1.074 183 T CA -0.058 62.041 62.100 -0.001 0.000 0.988 183 T CB -0.274 68.600 68.868 0.010 0.000 0.988 183 T HN 0.479 nan 8.240 nan 0.000 0.530 184 H N 1.627 120.664 119.070 -0.055 0.000 2.638 184 H HA 0.405 4.962 4.556 0.001 0.000 0.303 184 H C 1.234 176.498 175.328 -0.107 0.000 1.034 184 H CA -0.752 55.214 56.048 -0.136 0.000 1.225 184 H CB 1.374 30.948 29.762 -0.314 0.000 1.394 184 H HN -0.002 nan 8.280 nan 0.000 0.477 185 Q N 2.921 122.702 119.800 -0.032 0.000 2.077 185 Q HA -0.220 4.121 4.340 0.002 0.000 0.206 185 Q C 0.878 176.885 176.000 0.011 0.000 0.989 185 Q CA 1.876 57.673 55.803 -0.009 0.000 0.853 185 Q CB 0.247 28.968 28.738 -0.027 0.000 0.907 185 Q HN 0.786 nan 8.270 nan 0.000 0.418 186 E N -0.912 119.274 120.200 -0.023 0.000 2.209 186 E HA -0.208 4.143 4.350 0.002 0.000 0.196 186 E C 1.874 178.542 176.600 0.114 0.000 0.993 186 E CA 1.136 57.543 56.400 0.012 0.000 0.819 186 E CB -0.215 29.471 29.700 -0.022 0.000 0.745 186 E HN 0.648 nan 8.360 nan 0.000 0.477 187 H N -0.075 119.024 119.070 0.048 0.000 2.403 187 H HA 0.083 4.640 4.556 0.001 0.000 0.298 187 H C 2.272 177.610 175.328 0.017 0.000 1.059 187 H CA 0.300 56.363 56.048 0.026 0.000 1.363 187 H CB 0.247 30.022 29.762 0.021 0.000 1.410 187 H HN 0.006 nan 8.280 nan 0.000 0.528 188 R N 0.418 121.005 120.500 0.145 0.000 2.073 188 R HA -0.103 4.238 4.340 0.002 0.000 0.234 188 R C 2.367 178.701 176.300 0.057 0.000 1.134 188 R CA 1.310 57.457 56.100 0.078 0.000 0.952 188 R CB -0.350 29.981 30.300 0.052 0.000 0.850 188 R HN 0.130 nan 8.270 nan 0.000 0.433 189 V N 1.530 121.477 119.914 0.055 0.000 2.343 189 V HA -0.273 3.848 4.120 0.002 0.000 0.247 189 V C 2.398 178.516 176.094 0.040 0.000 1.051 189 V CA 1.805 64.129 62.300 0.040 0.000 1.036 189 V CB -0.450 31.393 31.823 0.033 0.000 0.654 189 V HN 0.316 nan 8.190 nan 0.000 0.451 190 M N -0.698 118.934 119.600 0.054 0.000 2.108 190 M HA -0.186 4.295 4.480 0.002 0.000 0.261 190 M C 2.215 178.530 176.300 0.024 0.000 1.066 190 M CA 1.978 57.302 55.300 0.040 0.000 1.107 190 M CB -0.530 32.100 32.600 0.050 0.000 1.356 190 M HN 0.270 nan 8.290 nan 0.000 0.406 191 L N -0.768 120.471 121.223 0.026 0.000 2.056 191 L HA -0.169 4.172 4.340 0.002 0.000 0.207 191 L C 2.440 179.318 176.870 0.014 0.000 1.078 191 L CA 0.812 55.660 54.840 0.014 0.000 0.749 191 L CB -0.637 41.431 42.059 0.015 0.000 0.901 191 L HN 0.127 nan 8.230 nan 0.000 0.433 192 V N 0.125 120.051 119.914 0.019 0.000 2.358 192 V HA -0.235 3.886 4.120 0.002 0.000 0.246 192 V C 2.190 178.293 176.094 0.015 0.000 1.047 192 V CA 1.663 63.973 62.300 0.016 0.000 1.035 192 V CB -0.589 31.245 31.823 0.018 0.000 0.658 192 V HN 0.482 nan 8.190 nan 0.000 0.452 193 N N -0.008 118.702 118.700 0.016 0.000 2.171 193 N HA -0.097 4.644 4.740 0.002 0.000 0.184 193 N C 2.110 177.627 175.510 0.012 0.000 1.021 193 N CA 1.615 54.674 53.050 0.015 0.000 0.854 193 N CB -0.381 38.117 38.487 0.017 0.000 0.994 193 N HN 0.350 nan 8.380 nan 0.000 0.426 194 S N 0.888 116.593 115.700 0.008 0.000 2.368 194 S HA -0.088 4.382 4.470 0.002 0.000 0.225 194 S C 1.899 176.500 174.600 0.002 0.000 1.030 194 S CA 0.884 59.086 58.200 0.002 0.000 0.999 194 S CB -0.154 63.044 63.200 -0.003 0.000 0.844 194 S HN 0.196 nan 8.310 nan 0.000 0.459 195 M N 2.508 122.110 119.600 0.004 0.000 2.117 195 M HA -0.020 4.461 4.480 0.002 0.000 0.262 195 M C 1.374 177.678 176.300 0.007 0.000 1.065 195 M CA 1.356 56.658 55.300 0.004 0.000 1.114 195 M CB -0.743 31.859 32.600 0.005 0.000 1.361 195 M HN 0.089 nan 8.290 nan 0.000 0.408 196 N N -0.922 117.784 118.700 0.010 0.000 2.244 196 N HA -0.084 4.656 4.740 0.002 0.000 0.183 196 N C 1.567 177.086 175.510 0.015 0.000 1.016 196 N CA 1.848 54.906 53.050 0.013 0.000 0.866 196 N CB -0.587 37.908 38.487 0.014 0.000 0.980 196 N HN 0.417 nan 8.380 nan 0.000 0.430 197 T N 0.743 115.305 114.554 0.014 0.000 2.737 197 T HA -0.031 4.320 4.350 0.002 0.000 0.265 197 T C 2.143 176.851 174.700 0.014 0.000 1.038 197 T CA 0.781 62.891 62.100 0.017 0.000 1.144 197 T CB -0.276 68.600 68.868 0.012 0.000 0.866 197 T HN -0.040 nan 8.240 nan 0.000 0.434 198 V N 1.511 121.428 119.914 0.006 0.000 2.407 198 V HA -0.147 3.974 4.120 0.002 0.000 0.248 198 V C 2.488 178.590 176.094 0.013 0.000 1.055 198 V CA 1.539 63.842 62.300 0.004 0.000 1.049 198 V CB -0.503 31.320 31.823 -0.001 0.000 0.662 198 V HN 0.433 nan 8.190 nan 0.000 0.455 199 K N 0.703 121.111 120.400 0.014 0.000 2.002 199 K HA -0.232 4.089 4.320 0.002 0.000 0.209 199 K C 2.210 178.824 176.600 0.023 0.000 1.048 199 K CA 1.945 58.242 56.287 0.017 0.000 0.930 199 K CB -0.175 32.333 32.500 0.014 0.000 0.714 199 K HN 0.751 nan 8.250 nan 0.000 0.438 200 E N 0.513 120.728 120.200 0.025 0.000 2.268 200 E HA -0.172 4.179 4.350 0.002 0.000 0.195 200 E C 1.865 178.489 176.600 0.039 0.000 0.995 200 E CA 0.736 57.154 56.400 0.031 0.000 0.836 200 E CB -0.193 29.526 29.700 0.031 0.000 0.763 200 E HN 0.344 nan 8.360 nan 0.000 0.491 201 L N 0.492 121.739 121.223 0.039 0.000 2.492 201 L HA -0.015 4.326 4.340 0.002 0.000 0.223 201 L C 2.300 179.199 176.870 0.049 0.000 1.132 201 L CA -0.120 54.750 54.840 0.049 0.000 0.850 201 L CB -0.155 41.926 42.059 0.037 0.000 0.966 201 L HN 0.192 nan 8.230 nan 0.000 0.454 202 L N 1.340 122.589 121.223 0.044 0.000 2.012 202 L HA -0.106 4.235 4.340 0.002 0.000 0.210 202 L C -0.496 176.411 176.870 0.061 0.000 1.073 202 L CA 2.260 57.132 54.840 0.053 0.000 0.748 202 L CB -1.375 40.710 42.059 0.044 0.000 0.891 202 L HN 0.073 nan 8.230 nan 0.000 0.431 203 P HA -0.078 nan 4.420 nan 0.000 0.217 203 P C 2.073 179.406 177.300 0.056 0.000 1.151 203 P CA 1.200 64.331 63.100 0.052 0.000 0.828 203 P CB 0.026 31.752 31.700 0.042 0.000 0.788 204 V N -0.262 119.687 119.914 0.058 0.000 2.407 204 V HA -0.216 3.905 4.120 0.002 0.000 0.248 204 V C 2.351 178.485 176.094 0.067 0.000 1.055 204 V CA 1.529 63.867 62.300 0.064 0.000 1.049 204 V CB -1.207 30.663 31.823 0.080 0.000 0.662 204 V HN 0.071 nan 8.190 nan 0.000 0.455 205 L N -0.139 121.124 121.223 0.067 0.000 2.027 205 L HA -0.107 4.234 4.340 0.002 0.000 0.206 205 L C 2.260 179.165 176.870 0.059 0.000 1.074 205 L CA 1.959 56.834 54.840 0.059 0.000 0.745 205 L CB -0.605 41.495 42.059 0.068 0.000 0.898 205 L HN 0.128 nan 8.230 nan 0.000 0.433 206 I N -0.690 119.928 120.570 0.080 0.000 2.226 206 I HA -0.260 3.911 4.170 0.002 0.000 0.245 206 I C 2.729 178.887 176.117 0.068 0.000 1.100 206 I CA 1.734 63.086 61.300 0.088 0.000 1.374 206 I CB -1.607 36.449 38.000 0.095 0.000 1.057 206 I HN 0.417 nan 8.210 nan 0.000 0.413 207 S N 0.547 116.284 115.700 0.060 0.000 2.399 207 S HA -0.102 4.369 4.470 0.002 0.000 0.231 207 S C 2.176 176.810 174.600 0.057 0.000 1.022 207 S CA 1.359 59.591 58.200 0.054 0.000 0.983 207 S CB -0.079 63.150 63.200 0.048 0.000 0.803 207 S HN 0.477 nan 8.310 nan 0.000 0.480 208 A N 1.116 123.968 122.820 0.054 0.000 1.929 208 A HA 0.102 4.423 4.320 0.002 0.000 0.216 208 A C 2.203 179.825 177.584 0.063 0.000 1.176 208 A CA 1.331 53.400 52.037 0.053 0.000 0.628 208 A CB -0.547 18.477 19.000 0.039 0.000 0.816 208 A HN 0.620 nan 8.150 nan 0.000 0.444 209 M N -0.805 118.817 119.600 0.036 0.000 2.175 209 M HA -0.092 4.389 4.480 0.002 0.000 0.264 209 M C 2.216 178.600 176.300 0.140 0.000 1.063 209 M CA 1.780 57.105 55.300 0.041 0.000 1.119 209 M CB -0.213 32.361 32.600 -0.044 0.000 1.377 209 M HN 0.451 nan 8.290 nan 0.000 0.415 210 K N 1.302 121.761 120.400 0.098 0.000 2.025 210 K HA -0.107 4.214 4.320 0.002 0.000 0.207 210 K C 1.740 178.392 176.600 0.086 0.000 1.049 210 K CA 1.282 57.620 56.287 0.086 0.000 0.933 210 K CB -0.098 32.440 32.500 0.063 0.000 0.714 210 K HN 0.238 nan 8.250 nan 0.000 0.438 211 I N 0.747 121.372 120.570 0.091 0.000 2.208 211 I HA -0.284 3.887 4.170 0.002 0.000 0.245 211 I C 2.221 178.400 176.117 0.103 0.000 1.097 211 I CA 1.298 62.645 61.300 0.078 0.000 1.363 211 I CB -0.245 37.800 38.000 0.076 0.000 1.051 211 I HN 0.229 nan 8.210 nan 0.000 0.413 212 F N 0.953 120.895 119.950 -0.013 0.000 2.102 212 F HA -0.202 4.326 4.527 0.001 0.000 0.298 212 F C 2.316 178.104 175.800 -0.021 0.000 1.105 212 F CA 1.685 59.674 58.000 -0.019 0.000 1.239 212 F CB -0.375 38.608 39.000 -0.030 0.000 0.991 212 F HN -0.243 nan 8.300 nan 0.000 0.474 213 V N 0.855 120.783 119.914 0.023 0.000 2.261 213 V HA -0.342 3.779 4.120 0.002 0.000 0.246 213 V C 2.701 178.711 176.094 -0.139 0.000 1.047 213 V CA 2.555 64.787 62.300 -0.112 0.000 1.015 213 V CB -1.501 30.348 31.823 0.044 0.000 0.642 213 V HN 0.658 nan 8.190 nan 0.000 0.446 214 T N -3.204 111.314 114.554 -0.060 0.000 2.849 214 T HA -0.223 4.128 4.350 0.002 0.000 0.270 214 T C 1.728 176.375 174.700 -0.088 0.000 1.066 214 T CA 2.071 64.138 62.100 -0.055 0.000 1.130 214 T CB -0.597 68.259 68.868 -0.020 0.000 0.864 214 T HN 0.439 nan 8.240 nan 0.000 0.481 215 T N 1.069 115.549 114.554 -0.124 0.000 2.809 215 T HA 0.090 4.441 4.350 0.002 0.000 0.260 215 T C 1.522 176.097 174.700 -0.207 0.000 1.039 215 T CA 0.778 62.794 62.100 -0.140 0.000 1.141 215 T CB -0.189 68.606 68.868 -0.122 0.000 0.869 215 T HN 0.376 nan 8.240 nan 0.000 0.437 216 K N 1.746 121.931 120.400 -0.358 0.000 2.790 216 K HA 0.162 4.483 4.320 0.002 0.000 0.229 216 K C 0.410 176.881 176.600 -0.216 0.000 1.040 216 K CA 0.043 56.117 56.287 -0.356 0.000 1.211 216 K CB 0.089 32.212 32.500 -0.629 0.000 1.002 216 K HN 0.145 nan 8.250 nan 0.000 0.479 217 N N -0.395 118.215 118.700 -0.150 0.000 2.039 217 N HA -0.021 4.720 4.740 0.002 0.000 0.228 217 N C -1.044 174.424 175.510 -0.070 0.000 1.369 217 N CA 0.108 53.102 53.050 -0.095 0.000 0.806 217 N CB 1.724 40.164 38.487 -0.079 0.000 1.190 217 N HN -0.021 nan 8.380 nan 0.000 0.506 218 T N 0.830 115.338 114.554 -0.076 0.000 2.971 218 T HA 0.271 4.622 4.350 0.002 0.000 0.304 218 T C -0.275 174.392 174.700 -0.055 0.000 1.038 218 T CA -0.609 61.458 62.100 -0.054 0.000 1.007 218 T CB 1.395 70.235 68.868 -0.047 0.000 1.055 218 T HN 0.148 nan 8.240 nan 0.000 0.451 219 K N 2.819 123.194 120.400 -0.042 0.000 2.213 219 K HA 0.499 4.820 4.320 0.002 0.000 0.243 219 K C -0.181 176.398 176.600 -0.035 0.000 1.085 219 K CA -0.398 55.867 56.287 -0.038 0.000 0.818 219 K CB -0.197 32.286 32.500 -0.028 0.000 1.106 219 K HN 0.656 nan 8.250 nan 0.000 0.520 220 S N -1.154 114.529 115.700 -0.028 0.000 3.282 220 S HA -0.168 4.303 4.470 0.002 0.000 0.856 220 S C -0.673 173.912 174.600 -0.025 0.000 1.110 220 S CA 0.333 58.520 58.200 -0.023 0.000 1.106 220 S CB -0.473 62.715 63.200 -0.019 0.000 0.770 220 S HN 0.719 nan 8.310 nan 0.000 0.262 221 Q N 1.365 121.155 119.800 -0.017 0.000 2.452 221 Q HA 0.494 4.835 4.340 0.002 0.000 0.230 221 Q C 0.848 176.843 176.000 -0.008 0.000 1.180 221 Q CA 0.850 56.646 55.803 -0.013 0.000 0.914 221 Q CB -0.111 28.623 28.738 -0.007 0.000 1.408 221 Q HN 0.802 nan 8.270 nan 0.000 0.520 222 G N 3.205 111.999 108.800 -0.009 0.000 3.651 222 G HA2 0.095 4.056 3.960 0.002 0.000 0.267 222 G HA3 0.095 4.056 3.960 0.002 0.000 0.267 222 G C 0.718 175.626 174.900 0.014 0.000 1.009 222 G CA -0.081 45.019 45.100 0.001 0.000 0.866 222 G HN 0.641 nan 8.290 nan 0.000 0.488 223 I N 0.431 121.004 120.570 0.006 0.000 2.202 223 I HA -0.080 4.091 4.170 0.002 0.000 0.242 223 I C 2.544 178.710 176.117 0.082 0.000 1.091 223 I CA 0.827 62.142 61.300 0.025 0.000 1.368 223 I CB -0.048 37.942 38.000 -0.017 0.000 1.058 223 I HN -0.024 nan 8.210 nan 0.000 0.410 224 E N 1.016 121.249 120.200 0.054 0.000 2.070 224 E HA -0.214 4.137 4.350 0.002 0.000 0.197 224 E C 2.122 178.757 176.600 0.060 0.000 1.004 224 E CA 1.269 57.703 56.400 0.057 0.000 0.805 224 E CB -0.272 29.447 29.700 0.032 0.000 0.744 224 E HN 0.426 nan 8.360 nan 0.000 0.451 225 E N 0.606 120.834 120.200 0.047 0.000 2.017 225 E HA -0.140 4.211 4.350 0.002 0.000 0.193 225 E C 2.087 178.723 176.600 0.061 0.000 0.997 225 E CA 1.176 57.599 56.400 0.039 0.000 0.804 225 E CB -0.634 29.080 29.700 0.024 0.000 0.757 225 E HN 0.231 nan 8.360 nan 0.000 0.448 226 A N 2.003 124.878 122.820 0.092 0.000 1.971 226 A HA -0.218 4.103 4.320 0.002 0.000 0.222 226 A C 2.200 179.864 177.584 0.132 0.000 1.182 226 A CA 1.548 53.668 52.037 0.139 0.000 0.649 226 A CB -0.687 18.443 19.000 0.218 0.000 0.818 226 A HN 0.254 nan 8.150 nan 0.000 0.458 227 L N -0.834 120.476 121.223 0.144 0.000 2.083 227 L HA -0.143 4.198 4.340 0.002 0.000 0.209 227 L C 2.178 179.045 176.870 -0.005 0.000 1.083 227 L CA 2.448 57.309 54.840 0.035 0.000 0.752 227 L CB -0.992 41.115 42.059 0.081 0.000 0.899 227 L HN 0.380 nan 8.230 nan 0.000 0.433 228 K N -0.138 120.279 120.400 0.028 0.000 2.025 228 K HA -0.123 4.198 4.320 0.002 0.000 0.207 228 K C 1.805 178.443 176.600 0.062 0.000 1.049 228 K CA 1.484 57.791 56.287 0.034 0.000 0.933 228 K CB -0.155 32.361 32.500 0.026 0.000 0.714 228 K HN 0.249 nan 8.250 nan 0.000 0.438 229 N N 0.385 119.116 118.700 0.050 0.000 2.244 229 N HA -0.119 4.622 4.740 0.002 0.000 0.183 229 N C 1.601 177.178 175.510 0.112 0.000 1.016 229 N CA 0.829 53.929 53.050 0.083 0.000 0.866 229 N CB -0.042 38.467 38.487 0.038 0.000 0.980 229 N HN 0.161 nan 8.380 nan 0.000 0.430 230 R N 0.825 121.341 120.500 0.026 0.000 2.066 230 R HA -0.014 4.327 4.340 0.002 0.000 0.232 230 R C 1.229 177.510 176.300 -0.032 0.000 1.131 230 R CA 1.258 57.337 56.100 -0.036 0.000 0.955 230 R CB -0.034 30.163 30.300 -0.171 0.000 0.851 230 R HN 0.138 nan 8.270 nan 0.000 0.432 231 N N 0.361 119.041 118.700 -0.033 0.000 2.166 231 N HA -0.185 4.556 4.740 0.002 0.000 0.186 231 N C 1.409 176.923 175.510 0.007 0.000 1.019 231 N CA 1.293 54.323 53.050 -0.034 0.000 0.856 231 N CB -0.507 37.963 38.487 -0.028 0.000 0.993 231 N HN 0.225 nan 8.380 nan 0.000 0.426 232 F N 1.709 121.633 119.950 -0.043 0.000 2.069 232 F HA -0.209 4.319 4.527 0.001 0.000 0.298 232 F C 2.167 177.953 175.800 -0.023 0.000 1.113 232 F CA 1.517 59.501 58.000 -0.027 0.000 1.214 232 F CB -0.834 38.155 39.000 -0.019 0.000 0.978 232 F HN -0.073 nan 8.300 nan 0.000 0.474 233 T N 0.557 115.109 114.554 -0.003 0.000 2.635 233 T HA -0.218 4.133 4.350 0.002 0.000 0.267 233 T C 2.104 176.698 174.700 -0.177 0.000 1.040 233 T CA 1.998 64.042 62.100 -0.093 0.000 1.156 233 T CB -0.838 68.074 68.868 0.074 0.000 0.863 233 T HN 0.182 nan 8.240 nan 0.000 0.430 234 V N 1.422 121.266 119.914 -0.117 0.000 2.469 234 V HA -0.186 3.935 4.120 0.002 0.000 0.251 234 V C 2.370 178.381 176.094 -0.139 0.000 1.064 234 V CA 1.724 63.962 62.300 -0.103 0.000 1.066 234 V CB -0.631 31.138 31.823 -0.091 0.000 0.667 234 V HN 0.586 nan 8.190 nan 0.000 0.461 235 E N -0.272 119.804 120.200 -0.206 0.000 2.086 235 E HA -0.178 4.173 4.350 0.002 0.000 0.190 235 E C 2.189 178.629 176.600 -0.267 0.000 0.975 235 E CA 0.785 57.060 56.400 -0.210 0.000 0.813 235 E CB -0.112 29.466 29.700 -0.202 0.000 0.768 235 E HN 0.315 nan 8.360 nan 0.000 0.457 236 K N 1.087 121.216 120.400 -0.451 0.000 2.097 236 K HA -0.039 4.282 4.320 0.002 0.000 0.205 236 K C 1.872 178.350 176.600 -0.204 0.000 1.050 236 K CA 1.282 57.329 56.287 -0.401 0.000 0.938 236 K CB -0.034 32.085 32.500 -0.635 0.000 0.718 236 K HN 0.055 nan 8.250 nan 0.000 0.442 237 M N -0.399 119.101 119.600 -0.167 0.000 2.099 237 M HA -0.129 4.352 4.480 0.002 0.000 0.262 237 M C 2.092 178.352 176.300 -0.066 0.000 1.067 237 M CA 1.708 56.957 55.300 -0.084 0.000 1.124 237 M CB -0.221 32.349 32.600 -0.050 0.000 1.353 237 M HN 0.029 nan 8.290 nan 0.000 0.410 238 S N 0.793 116.449 115.700 -0.074 0.000 2.383 238 S HA -0.131 4.340 4.470 0.002 0.000 0.229 238 S C 2.073 176.641 174.600 -0.054 0.000 1.030 238 S CA 1.360 59.528 58.200 -0.053 0.000 1.002 238 S CB -0.470 62.697 63.200 -0.055 0.000 0.829 238 S HN 0.555 nan 8.310 nan 0.000 0.467 239 A N 1.816 124.591 122.820 -0.074 0.000 1.902 239 A HA -0.128 4.193 4.320 0.002 0.000 0.217 239 A C 2.115 179.671 177.584 -0.047 0.000 1.181 239 A CA 1.283 53.282 52.037 -0.062 0.000 0.623 239 A CB -0.435 18.518 19.000 -0.079 0.000 0.818 239 A HN 0.319 nan 8.150 nan 0.000 0.443 240 E N 0.060 120.231 120.200 -0.049 0.000 2.072 240 E HA -0.118 4.233 4.350 0.002 0.000 0.191 240 E C 1.976 178.561 176.600 -0.026 0.000 0.985 240 E CA 1.005 57.386 56.400 -0.033 0.000 0.801 240 E CB -0.411 29.272 29.700 -0.029 0.000 0.750 240 E HN 0.740 nan 8.360 nan 0.000 0.452 241 I N 1.540 122.094 120.570 -0.026 0.000 2.394 241 I HA -0.229 3.942 4.170 0.002 0.000 0.251 241 I C 1.978 178.081 176.117 -0.022 0.000 1.136 241 I CA 0.680 61.968 61.300 -0.020 0.000 1.425 241 I CB -0.317 37.674 38.000 -0.015 0.000 1.079 241 I HN 0.040 nan 8.210 nan 0.000 0.425 242 N N 0.734 119.419 118.700 -0.026 0.000 2.216 242 N HA -0.196 4.545 4.740 0.002 0.000 0.183 242 N C 1.845 177.339 175.510 -0.027 0.000 1.017 242 N CA 1.126 54.160 53.050 -0.026 0.000 0.861 242 N CB -0.105 38.366 38.487 -0.027 0.000 0.986 242 N HN 0.325 nan 8.380 nan 0.000 0.428 243 E N 1.415 121.599 120.200 -0.027 0.000 2.106 243 E HA -0.000 4.351 4.350 0.002 0.000 0.192 243 E C 1.968 178.550 176.600 -0.030 0.000 0.984 243 E CA 0.683 57.067 56.400 -0.028 0.000 0.806 243 E CB -0.257 29.430 29.700 -0.022 0.000 0.750 243 E HN 0.323 nan 8.360 nan 0.000 0.458 244 I N 0.143 120.697 120.570 -0.026 0.000 2.179 244 I HA -0.255 3.916 4.170 0.002 0.000 0.242 244 I C 2.275 178.373 176.117 -0.032 0.000 1.088 244 I CA 1.051 62.336 61.300 -0.026 0.000 1.357 244 I CB -0.245 37.744 38.000 -0.018 0.000 1.051 244 I HN 0.164 nan 8.210 nan 0.000 0.409 245 I N 0.234 120.787 120.570 -0.029 0.000 2.264 245 I HA -0.325 3.846 4.170 0.002 0.000 0.248 245 I C 2.796 178.890 176.117 -0.039 0.000 1.111 245 I CA 1.265 62.547 61.300 -0.030 0.000 1.382 245 I CB -0.412 37.573 38.000 -0.025 0.000 1.060 245 I HN 0.230 nan 8.210 nan 0.000 0.418 246 R N 0.793 121.267 120.500 -0.043 0.000 2.070 246 R HA -0.142 4.199 4.340 0.002 0.000 0.233 246 R C 2.317 178.567 176.300 -0.084 0.000 1.137 246 R CA 1.679 57.746 56.100 -0.055 0.000 0.945 246 R CB -0.231 30.040 30.300 -0.049 0.000 0.845 246 R HN 0.143 nan 8.270 nan 0.000 0.430 247 V N 1.646 121.503 119.914 -0.095 0.000 2.490 247 V HA -0.232 3.889 4.120 0.002 0.000 0.250 247 V C 2.325 178.325 176.094 -0.157 0.000 1.061 247 V CA 1.481 63.685 62.300 -0.161 0.000 1.064 247 V CB -0.384 31.368 31.823 -0.118 0.000 0.670 247 V HN 0.364 nan 8.190 nan 0.000 0.461 248 L N -0.592 120.581 121.223 -0.082 0.000 2.265 248 L HA -0.194 4.147 4.340 0.002 0.000 0.215 248 L C 2.310 179.167 176.870 -0.022 0.000 1.117 248 L CA 1.390 56.204 54.840 -0.044 0.000 0.782 248 L CB -0.288 41.756 42.059 -0.025 0.000 0.914 248 L HN 0.429 nan 8.230 nan 0.000 0.441 249 Q N -1.118 118.653 119.800 -0.047 0.000 2.282 249 Q HA 0.125 4.466 4.340 0.002 0.000 0.206 249 Q C -0.221 175.748 176.000 -0.051 0.000 0.878 249 Q CA -0.447 55.338 55.803 -0.029 0.000 0.944 249 Q CB 0.653 29.371 28.738 -0.033 0.000 1.100 249 Q HN 0.188 nan 8.270 nan 0.000 0.509 250 L N 0.943 122.094 121.223 -0.120 0.000 2.453 250 L HA 0.201 4.542 4.340 0.002 0.000 0.272 250 L C 0.237 177.078 176.870 -0.047 0.000 1.182 250 L CA 1.236 55.975 54.840 -0.168 0.000 0.858 250 L CB 1.112 42.912 42.059 -0.432 0.000 1.120 250 L HN -0.091 nan 8.230 nan 0.000 0.474 251 T N 0.845 115.363 114.554 -0.060 0.000 2.907 251 T HA 0.302 4.653 4.350 0.002 0.000 0.344 251 T C 0.101 174.686 174.700 -0.191 0.000 1.675 251 T CA -0.392 61.683 62.100 -0.042 0.000 1.076 251 T CB 0.920 69.709 68.868 -0.131 0.000 1.483 251 T HN 0.473 nan 8.240 nan 0.000 0.487 252 S N 1.981 117.595 115.700 -0.143 0.000 2.554 252 S HA 0.310 4.781 4.470 0.002 0.000 0.226 252 S C -0.126 174.420 174.600 -0.090 0.000 0.980 252 S CA -0.474 57.594 58.200 -0.220 0.000 0.939 252 S CB -0.204 62.959 63.200 -0.060 0.000 0.832 252 S HN 0.668 nan 8.310 nan 0.000 0.486 253 W N 1.440 122.710 121.300 -0.051 0.000 3.478 253 W HA -0.165 4.496 4.660 0.001 0.000 0.320 253 W C -0.429 176.084 176.519 -0.009 0.000 0.077 253 W CA 0.562 57.865 57.345 -0.069 0.000 0.453 253 W CB -1.721 27.712 29.460 -0.044 0.000 1.860 253 W HN 0.437 nan 8.180 nan 0.000 0.429 254 D N 0.000 120.556 120.400 0.259 0.000 6.856 254 D HA 0.000 4.641 4.640 0.002 0.000 0.175 254 D CA 0.000 54.067 54.000 0.112 0.000 0.868 254 D CB 0.000 40.947 40.800 0.245 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683