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 1vp2_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLTVYLATTN PHKVEEIKMI APEWMEILPS PEKIEVVEDG ETFLENSVKK DATA SEQUENCE AVVYGKKLKH PVMADDSGLV IYSLGGFPGV MSARFMEEHS YKEKMRTILK DATA SEQUENCE MLEGKDRRAA FVCSATFFDP VENTLISVED RVEGRIANEI RGTGGFGYDP DATA SEQUENCE FFIPDGYDKT FGEIPHLKEK ISHRSKAFRK LFSVLEKIL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.676 176.600 0.126 0.000 0.988 3 K CA 0.000 56.350 56.287 0.105 0.000 0.838 3 K CB 0.000 32.573 32.500 0.121 0.000 1.064 4 L N 3.041 124.382 121.223 0.196 0.000 2.325 4 L HA 0.508 4.849 4.340 0.001 0.000 0.281 4 L C -1.165 175.760 176.870 0.092 0.000 1.004 4 L CA 0.002 54.949 54.840 0.178 0.000 0.823 4 L CB 1.754 44.013 42.059 0.333 0.000 1.236 4 L HN 0.135 nan 8.230 nan 0.000 0.415 5 T N 4.270 118.870 114.554 0.077 0.000 2.806 5 T HA 0.659 5.010 4.350 0.001 0.000 0.290 5 T C -0.588 174.166 174.700 0.090 0.000 0.966 5 T CA -0.312 61.812 62.100 0.040 0.000 1.060 5 T CB 1.096 69.981 68.868 0.029 0.000 0.927 5 T HN 0.334 nan 8.240 nan 0.000 0.485 6 V N 3.722 123.635 119.914 -0.002 0.000 2.686 6 V HA 0.383 4.504 4.120 0.001 0.000 0.306 6 V C -1.168 174.906 176.094 -0.033 0.000 1.065 6 V CA -1.145 61.196 62.300 0.067 0.000 0.894 6 V CB 1.601 33.529 31.823 0.176 0.000 1.004 6 V HN 0.767 nan 8.190 nan 0.000 0.424 7 Y N 3.729 124.134 120.300 0.175 0.000 2.299 7 Y HA 0.531 5.081 4.550 0.001 0.000 0.326 7 Y C 0.423 176.357 175.900 0.056 0.000 1.164 7 Y CA -0.509 57.648 58.100 0.095 0.000 1.234 7 Y CB 0.907 39.434 38.460 0.112 0.000 1.219 7 Y HN 0.401 nan 8.280 nan 0.000 0.497 8 L N 2.690 124.017 121.223 0.174 0.000 2.334 8 L HA 0.509 4.850 4.340 0.001 0.000 0.277 8 L C 0.381 177.190 176.870 -0.102 0.000 1.075 8 L CA -0.896 53.967 54.840 0.039 0.000 0.804 8 L CB 1.281 43.327 42.059 -0.022 0.000 1.174 8 L HN 0.753 nan 8.230 nan 0.000 0.438 9 A N 2.142 124.786 122.820 -0.294 0.000 3.258 9 A HA 0.449 4.769 4.320 0.001 0.000 0.275 9 A C 0.151 177.322 177.584 -0.688 0.000 1.452 9 A CA -0.119 51.328 52.037 -0.984 0.000 1.120 9 A CB -0.115 18.345 19.000 -0.900 0.000 1.107 9 A HN 0.659 nan 8.150 nan 0.000 0.651 10 T N -1.807 112.553 114.554 -0.324 0.000 3.159 10 T HA 0.320 4.670 4.350 0.001 0.000 0.343 10 T C 0.154 174.824 174.700 -0.050 0.000 1.364 10 T CA 0.436 62.467 62.100 -0.115 0.000 1.102 10 T CB 1.667 70.491 68.868 -0.073 0.000 1.263 10 T HN 0.097 nan 8.240 nan 0.000 0.477 11 T N 2.937 117.490 114.554 -0.001 0.000 3.069 11 T HA 0.234 4.584 4.350 0.001 0.000 0.252 11 T C 0.611 175.276 174.700 -0.058 0.000 1.053 11 T CA -0.254 61.839 62.100 -0.011 0.000 0.964 11 T CB -0.448 68.438 68.868 0.029 0.000 1.005 11 T HN 0.560 nan 8.240 nan 0.000 0.532 12 N N 3.035 121.698 118.700 -0.063 0.000 2.429 12 N HA 0.047 4.788 4.740 0.001 0.000 0.271 12 N C -1.566 173.803 175.510 -0.235 0.000 1.272 12 N CA -1.377 51.606 53.050 -0.111 0.000 0.921 12 N CB 1.698 40.152 38.487 -0.055 0.000 1.128 12 N HN 0.195 nan 8.380 nan 0.000 0.481 13 P HA -0.143 nan 4.420 nan 0.000 0.218 13 P C 0.843 177.816 177.300 -0.546 0.000 1.148 13 P CA 1.386 64.222 63.100 -0.441 0.000 0.822 13 P CB 0.116 31.507 31.700 -0.514 0.000 0.784 14 H N 0.449 119.221 119.070 -0.495 0.000 2.357 14 H HA 0.034 4.591 4.556 0.000 0.000 0.301 14 H C 1.964 176.959 175.328 -0.556 0.000 1.082 14 H CA 1.101 56.706 56.048 -0.738 0.000 1.342 14 H CB -0.389 28.339 29.762 -1.723 0.000 1.389 14 H HN 0.246 nan 8.280 nan 0.000 0.511 15 K N 0.588 120.775 120.400 -0.355 0.000 2.057 15 K HA -0.067 4.253 4.320 0.001 0.000 0.207 15 K C 2.330 178.801 176.600 -0.215 0.000 1.049 15 K CA 1.102 57.272 56.287 -0.195 0.000 0.931 15 K CB -0.071 32.368 32.500 -0.103 0.000 0.714 15 K HN 0.009 nan 8.250 nan 0.000 0.440 16 V N 1.772 121.558 119.914 -0.214 0.000 2.343 16 V HA -0.267 3.854 4.120 0.001 0.000 0.247 16 V C 2.851 178.831 176.094 -0.189 0.000 1.051 16 V CA 2.508 64.694 62.300 -0.190 0.000 1.036 16 V CB -0.922 30.806 31.823 -0.157 0.000 0.654 16 V HN 0.538 nan 8.190 nan 0.000 0.451 17 E N 0.113 120.197 120.200 -0.194 0.000 2.038 17 E HA -0.325 4.026 4.350 0.001 0.000 0.195 17 E C 1.993 178.502 176.600 -0.151 0.000 1.000 17 E CA 1.736 58.041 56.400 -0.159 0.000 0.803 17 E CB -0.719 28.892 29.700 -0.149 0.000 0.750 17 E HN 0.798 nan 8.360 nan 0.000 0.448 18 E N -0.449 119.653 120.200 -0.162 0.000 2.110 18 E HA -0.071 4.279 4.350 0.001 0.000 0.193 18 E C 2.272 178.757 176.600 -0.193 0.000 0.988 18 E CA 1.160 57.468 56.400 -0.153 0.000 0.804 18 E CB -0.206 29.414 29.700 -0.133 0.000 0.745 18 E HN 0.635 nan 8.360 nan 0.000 0.458 19 I N 0.812 121.220 120.570 -0.269 0.000 2.333 19 I HA -0.211 3.960 4.170 0.001 0.000 0.246 19 I C 2.287 178.279 176.117 -0.208 0.000 1.106 19 I CA 0.863 61.950 61.300 -0.354 0.000 1.411 19 I CB -0.115 37.519 38.000 -0.609 0.000 1.082 19 I HN -0.052 nan 8.210 nan 0.000 0.420 20 K N 1.050 121.339 120.400 -0.184 0.000 2.074 20 K HA -0.227 4.094 4.320 0.001 0.000 0.209 20 K C 2.139 178.662 176.600 -0.128 0.000 1.048 20 K CA 2.146 58.343 56.287 -0.150 0.000 0.926 20 K CB -0.286 32.134 32.500 -0.132 0.000 0.713 20 K HN 0.414 nan 8.250 nan 0.000 0.444 21 M N -0.104 119.429 119.600 -0.111 0.000 2.549 21 M HA 0.016 4.496 4.480 0.001 0.000 0.260 21 M C 1.501 177.762 176.300 -0.065 0.000 1.076 21 M CA 1.464 56.714 55.300 -0.084 0.000 1.090 21 M CB -0.282 32.276 32.600 -0.071 0.000 1.418 21 M HN 0.139 nan 8.290 nan 0.000 0.486 22 I N -2.541 117.997 120.570 -0.052 0.000 4.154 22 I HA 0.563 4.733 4.170 0.001 0.000 0.334 22 I C 0.768 176.890 176.117 0.007 0.000 1.371 22 I CA -0.772 60.535 61.300 0.011 0.000 1.110 22 I CB -0.135 37.908 38.000 0.072 0.000 1.085 22 I HN 0.105 nan 8.210 nan 0.000 0.398 23 A N 3.253 125.989 122.820 -0.140 0.000 2.520 23 A HA 0.417 4.737 4.320 0.001 0.000 0.235 23 A C -2.120 175.142 177.584 -0.535 0.000 1.065 23 A CA -0.615 51.135 52.037 -0.478 0.000 0.764 23 A CB -0.755 17.993 19.000 -0.421 0.000 1.002 23 A HN 0.243 nan 8.150 nan 0.000 0.502 24 P HA 0.411 nan 4.420 nan 0.000 0.274 24 P C 0.894 177.851 177.300 -0.572 0.000 1.237 24 P CA 0.453 63.147 63.100 -0.676 0.000 0.793 24 P CB 0.392 31.471 31.700 -1.036 0.000 0.977 25 E N 1.659 121.695 120.200 -0.274 0.000 2.204 25 E HA -0.160 4.190 4.350 0.001 0.000 0.195 25 E C 1.427 177.974 176.600 -0.090 0.000 0.990 25 E CA 1.469 57.788 56.400 -0.135 0.000 0.821 25 E CB -1.257 28.431 29.700 -0.019 0.000 0.750 25 E HN 0.799 nan 8.360 nan 0.000 0.477 26 W N -1.579 119.652 121.300 -0.114 0.000 3.180 26 W HA 0.423 5.083 4.660 0.001 0.000 0.254 26 W C 0.789 177.241 176.519 -0.113 0.000 1.318 26 W CA -0.281 57.004 57.345 -0.100 0.000 1.608 26 W CB -0.397 29.009 29.460 -0.089 0.000 1.124 26 W HN 0.163 nan 8.180 nan 0.000 0.694 27 M N 2.519 121.806 119.600 -0.521 0.000 2.227 27 M HA 0.267 4.747 4.480 0.001 0.000 0.335 27 M C -0.700 175.424 176.300 -0.294 0.000 1.053 27 M CA -0.102 54.904 55.300 -0.490 0.000 0.973 27 M CB 2.057 34.099 32.600 -0.931 0.000 1.623 27 M HN -0.084 nan 8.290 nan 0.000 0.434 28 E N 5.845 125.951 120.200 -0.157 0.000 2.109 28 E HA 0.368 4.718 4.350 0.001 0.000 0.278 28 E C -1.446 175.074 176.600 -0.134 0.000 0.954 28 E CA -0.411 55.910 56.400 -0.132 0.000 0.779 28 E CB 0.904 30.553 29.700 -0.085 0.000 1.093 28 E HN 0.716 nan 8.360 nan 0.000 0.401 29 I N 6.480 126.964 120.570 -0.144 0.000 2.304 29 I HA 0.240 4.411 4.170 0.001 0.000 0.291 29 I C -0.319 175.739 176.117 -0.098 0.000 1.018 29 I CA -0.506 60.725 61.300 -0.115 0.000 1.260 29 I CB 0.744 38.669 38.000 -0.125 0.000 1.390 29 I HN 0.421 nan 8.210 nan 0.000 0.475 30 L N 8.299 129.465 121.223 -0.094 0.000 2.330 30 L HA 0.591 4.931 4.340 0.001 0.000 0.271 30 L C -2.291 174.627 176.870 0.080 0.000 1.013 30 L CA -2.007 52.810 54.840 -0.039 0.000 0.816 30 L CB 1.876 43.880 42.059 -0.092 0.000 1.287 30 L HN 0.328 nan 8.230 nan 0.000 0.435 31 P HA 0.022 nan 4.420 nan 0.000 0.275 31 P C -0.459 176.966 177.300 0.208 0.000 1.228 31 P CA -0.317 62.843 63.100 0.099 0.000 0.786 31 P CB 1.320 33.038 31.700 0.029 0.000 0.927 32 S N 2.680 118.475 115.700 0.159 0.000 2.544 32 S HA 0.089 4.560 4.470 0.001 0.000 0.290 32 S C -1.477 173.126 174.600 0.006 0.000 1.276 32 S CA -0.799 57.435 58.200 0.056 0.000 1.075 32 S CB -0.675 62.634 63.200 0.181 0.000 0.849 32 S HN 0.266 nan 8.310 nan 0.000 0.494 33 P HA 0.240 nan 4.420 nan 0.000 0.249 33 P C -0.319 176.941 177.300 -0.065 0.000 1.241 33 P CA 0.509 63.576 63.100 -0.054 0.000 0.781 33 P CB -0.010 31.653 31.700 -0.062 0.000 1.088 34 E N -1.023 119.135 120.200 -0.070 0.000 2.308 34 E HA 0.590 4.940 4.350 0.001 0.000 0.275 34 E C -0.624 175.957 176.600 -0.032 0.000 0.890 34 E CA -0.954 55.407 56.400 -0.066 0.000 0.754 34 E CB 0.506 nan 29.700 nan 0.000 1.207 34 E HN -0.017 nan 8.360 nan 0.000 0.426 35 K N 1.917 122.306 120.400 -0.018 0.000 2.349 35 K HA 0.644 4.965 4.320 0.001 0.000 0.289 35 K C -0.096 176.452 176.600 -0.087 0.000 1.064 35 K CA -0.137 56.158 56.287 0.013 0.000 0.947 35 K CB -0.437 nan 32.500 nan 0.000 1.007 35 K HN 0.592 nan 8.250 nan 0.000 0.478 36 I N 2.339 122.784 120.570 -0.210 0.000 2.377 36 I HA 0.364 4.534 4.170 0.001 0.000 0.293 36 I C 0.975 176.984 176.117 -0.179 0.000 0.987 36 I CA -0.942 60.137 61.300 -0.369 0.000 1.185 36 I CB 1.915 39.364 38.000 -0.920 0.000 1.341 36 I HN 0.810 nan 8.210 nan 0.000 0.455 37 E N 6.108 126.244 120.200 -0.106 0.000 2.324 37 E HA 0.458 4.808 4.350 0.001 0.000 0.271 37 E C -0.857 175.738 176.600 -0.010 0.000 1.028 37 E CA -0.232 56.151 56.400 -0.028 0.000 0.890 37 E CB 1.048 30.734 29.700 -0.023 0.000 1.004 37 E HN 0.400 nan 8.360 nan 0.000 0.431 38 V N 3.171 123.115 119.914 0.050 0.000 2.525 38 V HA 0.257 4.377 4.120 0.001 0.000 0.299 38 V C 0.035 176.168 176.094 0.064 0.000 1.034 38 V CA -0.973 61.369 62.300 0.071 0.000 0.863 38 V CB 1.944 33.852 31.823 0.143 0.000 0.999 38 V HN 0.698 nan 8.190 nan 0.000 0.423 39 V N 4.496 124.438 119.914 0.046 0.000 2.409 39 V HA 0.090 4.210 4.120 0.001 0.000 0.270 39 V C 0.761 176.885 176.094 0.051 0.000 1.019 39 V CA 0.044 62.370 62.300 0.043 0.000 1.066 39 V CB -0.114 31.727 31.823 0.030 0.000 1.021 39 V HN 0.919 nan 8.190 nan 0.000 0.476 40 E N 3.967 124.204 120.200 0.061 0.000 1.892 40 E HA 0.112 4.462 4.350 0.001 0.000 0.271 40 E C -0.085 176.544 176.600 0.048 0.000 1.146 40 E CA -0.159 56.280 56.400 0.065 0.000 1.096 40 E CB 0.127 29.878 29.700 0.086 0.000 1.155 40 E HN 0.848 nan 8.360 nan 0.000 0.458 41 D N 0.994 121.415 120.400 0.035 0.000 2.463 41 D HA 0.067 4.707 4.640 0.001 0.000 0.224 41 D C 0.669 176.975 176.300 0.010 0.000 1.174 41 D CA -0.529 53.485 54.000 0.023 0.000 0.829 41 D CB 0.194 41.007 40.800 0.021 0.000 0.993 41 D HN 0.224 nan 8.370 nan 0.000 0.497 42 G N 0.332 109.137 108.800 0.008 0.000 2.467 42 G HA2 0.145 4.105 3.960 0.001 0.000 0.257 42 G HA3 0.145 4.105 3.960 0.001 0.000 0.257 42 G C 0.461 175.339 174.900 -0.037 0.000 1.227 42 G CA -0.547 44.547 45.100 -0.009 0.000 0.835 42 G HN 0.193 nan 8.290 nan 0.000 0.556 43 E N -0.287 119.885 120.200 -0.047 0.000 2.358 43 E HA 0.001 4.351 4.350 0.001 0.000 0.195 43 E C 1.116 177.632 176.600 -0.140 0.000 1.010 43 E CA 1.035 57.391 56.400 -0.073 0.000 0.856 43 E CB 0.215 29.884 29.700 -0.051 0.000 0.795 43 E HN 0.582 nan 8.360 nan 0.000 0.504 44 T N -4.165 110.304 114.554 -0.141 0.000 2.883 44 T HA 0.271 4.622 4.350 0.001 0.000 0.296 44 T C 0.416 175.012 174.700 -0.173 0.000 1.117 44 T CA -0.813 61.152 62.100 -0.225 0.000 1.006 44 T CB 0.563 69.373 68.868 -0.096 0.000 1.191 44 T HN -0.108 nan 8.240 nan 0.000 0.508 45 F N 0.144 120.110 119.950 0.028 0.000 2.134 45 F HA 0.079 4.607 4.527 0.001 0.000 0.299 45 F C 2.363 178.176 175.800 0.022 0.000 1.097 45 F CA 0.915 58.935 58.000 0.033 0.000 1.264 45 F CB -0.804 38.221 39.000 0.041 0.000 1.001 45 F HN 0.512 nan 8.300 nan 0.000 0.479 46 L N 0.154 121.483 121.223 0.177 0.000 2.012 46 L HA -0.252 4.089 4.340 0.001 0.000 0.210 46 L C 2.278 179.183 176.870 0.057 0.000 1.073 46 L CA 1.771 56.669 54.840 0.096 0.000 0.748 46 L CB -0.406 41.692 42.059 0.065 0.000 0.891 46 L HN 0.156 nan 8.230 nan 0.000 0.431 47 E N -0.315 119.907 120.200 0.036 0.000 2.110 47 E HA -0.202 4.148 4.350 0.001 0.000 0.193 47 E C 1.861 178.480 176.600 0.031 0.000 0.988 47 E CA 1.286 57.697 56.400 0.018 0.000 0.804 47 E CB -0.094 29.606 29.700 0.000 0.000 0.745 47 E HN 0.566 nan 8.360 nan 0.000 0.458 48 N N 0.151 118.884 118.700 0.055 0.000 2.216 48 N HA -0.096 4.644 4.740 0.001 0.000 0.183 48 N C 1.844 177.403 175.510 0.082 0.000 1.017 48 N CA 0.726 53.821 53.050 0.075 0.000 0.861 48 N CB -0.277 38.273 38.487 0.105 0.000 0.986 48 N HN -0.029 nan 8.380 nan 0.000 0.428 49 S N 0.390 116.143 115.700 0.089 0.000 2.368 49 S HA -0.041 4.430 4.470 0.001 0.000 0.225 49 S C 2.069 176.694 174.600 0.041 0.000 1.030 49 S CA 0.781 59.023 58.200 0.070 0.000 0.999 49 S CB -0.190 63.046 63.200 0.059 0.000 0.844 49 S HN 0.041 nan 8.310 nan 0.000 0.459 50 V N 1.900 121.827 119.914 0.021 0.000 2.343 50 V HA -0.151 3.970 4.120 0.001 0.000 0.247 50 V C 2.500 178.576 176.094 -0.030 0.000 1.051 50 V CA 2.169 64.457 62.300 -0.020 0.000 1.036 50 V CB -0.649 31.152 31.823 -0.035 0.000 0.654 50 V HN 0.496 nan 8.190 nan 0.000 0.451 51 K N 0.185 120.587 120.400 0.003 0.000 2.026 51 K HA -0.223 4.097 4.320 0.001 0.000 0.208 51 K C 2.271 178.908 176.600 0.062 0.000 1.048 51 K CA 1.683 57.979 56.287 0.015 0.000 0.929 51 K CB -0.139 32.379 32.500 0.031 0.000 0.713 51 K HN 0.369 nan 8.250 nan 0.000 0.439 52 K N -0.078 120.380 120.400 0.096 0.000 2.026 52 K HA -0.130 4.190 4.320 0.001 0.000 0.208 52 K C 2.167 178.884 176.600 0.195 0.000 1.048 52 K CA 1.281 57.671 56.287 0.172 0.000 0.929 52 K CB -0.181 32.386 32.500 0.111 0.000 0.713 52 K HN 0.225 nan 8.250 nan 0.000 0.439 53 A N 0.941 123.824 122.820 0.104 0.000 1.908 53 A HA -0.140 4.181 4.320 0.001 0.000 0.218 53 A C 2.358 180.067 177.584 0.209 0.000 1.181 53 A CA 1.551 53.672 52.037 0.140 0.000 0.627 53 A CB -0.651 18.406 19.000 0.095 0.000 0.818 53 A HN 0.086 nan 8.150 nan 0.000 0.445 54 V N -0.586 119.325 119.914 -0.006 0.000 2.307 54 V HA -0.198 3.923 4.120 0.001 0.000 0.245 54 V C 2.576 178.749 176.094 0.133 0.000 1.045 54 V CA 1.841 64.064 62.300 -0.129 0.000 1.024 54 V CB -0.666 30.968 31.823 -0.314 0.000 0.651 54 V HN 0.366 nan 8.190 nan 0.000 0.449 55 V N -1.098 118.894 119.914 0.130 0.000 2.295 55 V HA -0.285 3.835 4.120 0.001 0.000 0.246 55 V C 2.209 178.384 176.094 0.135 0.000 1.049 55 V CA 2.180 64.548 62.300 0.112 0.000 1.024 55 V CB -0.737 31.137 31.823 0.086 0.000 0.648 55 V HN 0.517 nan 8.190 nan 0.000 0.447 56 Y N 1.213 121.563 120.300 0.084 0.000 2.200 56 Y HA -0.063 4.488 4.550 0.001 0.000 0.290 56 Y C 2.534 178.490 175.900 0.093 0.000 1.137 56 Y CA 1.549 59.690 58.100 0.068 0.000 1.163 56 Y CB -1.107 37.395 38.460 0.069 0.000 0.988 56 Y HN 0.258 nan 8.280 nan 0.000 0.518 57 G N -0.228 108.788 108.800 0.361 0.000 2.418 57 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 57 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 57 G C 1.649 176.654 174.900 0.174 0.000 1.158 57 G CA 0.984 46.235 45.100 0.251 0.000 0.771 57 G HN 0.309 nan 8.290 nan 0.000 0.545 58 K N 0.628 121.180 120.400 0.254 0.000 2.097 58 K HA 0.014 4.335 4.320 0.001 0.000 0.206 58 K C 2.986 179.624 176.600 0.064 0.000 1.049 58 K CA 1.579 57.958 56.287 0.153 0.000 0.933 58 K CB -0.135 32.452 32.500 0.145 0.000 0.717 58 K HN 0.374 nan 8.250 nan 0.000 0.442 59 K N 1.219 121.639 120.400 0.034 0.000 2.031 59 K HA 0.001 4.321 4.320 0.001 0.000 0.205 59 K C 1.898 178.482 176.600 -0.026 0.000 1.049 59 K CA 1.187 57.458 56.287 -0.026 0.000 0.939 59 K CB -0.831 31.607 32.500 -0.103 0.000 0.717 59 K HN 0.081 nan 8.250 nan 0.000 0.438 60 L N -0.291 120.928 121.223 -0.008 0.000 2.341 60 L HA 0.085 4.426 4.340 0.001 0.000 0.214 60 L C 0.375 177.284 176.870 0.065 0.000 1.115 60 L CA 0.270 55.098 54.840 -0.021 0.000 0.820 60 L CB -0.057 41.965 42.059 -0.062 0.000 0.944 60 L HN 0.389 nan 8.230 nan 0.000 0.452 61 K N 0.239 120.676 120.400 0.062 0.000 3.077 61 K HA -0.234 4.087 4.320 0.001 0.000 0.264 61 K C -0.143 176.530 176.600 0.122 0.000 1.008 61 K CA 0.542 56.861 56.287 0.052 0.000 0.740 61 K CB -1.727 30.800 32.500 0.044 0.000 1.273 61 K HN 0.415 nan 8.250 nan 0.000 0.477 62 H N -1.319 117.757 119.070 0.011 0.000 3.046 62 H HA 0.237 4.794 4.556 0.000 0.000 0.363 62 H C -2.961 172.373 175.328 0.010 0.000 1.203 62 H CA -1.940 54.146 56.048 0.064 0.000 1.169 62 H CB 2.327 32.245 29.762 0.259 0.000 1.851 62 H HN -0.264 nan 8.280 nan 0.000 0.546 63 P HA -0.015 nan 4.420 nan 0.000 0.264 63 P C -0.734 176.583 177.300 0.028 0.000 1.183 63 P CA 0.276 63.224 63.100 -0.255 0.000 0.763 63 P CB 0.568 32.154 31.700 -0.190 0.000 0.807 64 V N 0.774 120.647 119.914 -0.068 0.000 3.078 64 V HA 0.715 4.836 4.120 0.001 0.000 0.311 64 V C -0.743 175.415 176.094 0.107 0.000 1.138 64 V CA -1.037 61.339 62.300 0.126 0.000 1.007 64 V CB 2.378 34.311 31.823 0.184 0.000 1.045 64 V HN 0.286 nan 8.190 nan 0.000 0.432 65 M N 2.473 122.196 119.600 0.204 0.000 2.530 65 M HA 0.899 5.379 4.480 0.001 0.000 0.307 65 M C -0.310 176.101 176.300 0.185 0.000 1.161 65 M CA -0.563 54.900 55.300 0.271 0.000 0.903 65 M CB 2.417 35.296 32.600 0.465 0.000 1.711 65 M HN 1.108 nan 8.290 nan 0.000 0.451 66 A N 1.089 124.012 122.820 0.173 0.000 2.430 66 A HA 0.809 5.129 4.320 0.001 0.000 0.300 66 A C -1.770 175.922 177.584 0.179 0.000 1.124 66 A CA -0.539 51.564 52.037 0.109 0.000 0.766 66 A CB 1.596 20.619 19.000 0.039 0.000 1.328 66 A HN 0.777 nan 8.150 nan 0.000 0.424 67 D N 0.481 120.978 120.400 0.161 0.000 2.863 67 D HA 0.476 5.116 4.640 0.001 0.000 0.245 67 D C -1.945 174.427 176.300 0.119 0.000 1.211 67 D CA -0.044 54.059 54.000 0.172 0.000 0.888 67 D CB 1.940 42.903 40.800 0.271 0.000 1.483 67 D HN 0.418 nan 8.370 nan 0.000 0.533 68 D N 1.255 121.720 120.400 0.109 0.000 2.505 68 D HA 0.535 5.175 4.640 0.001 0.000 0.249 68 D C -1.105 175.253 176.300 0.097 0.000 1.082 68 D CA -0.181 53.919 54.000 0.166 0.000 0.839 68 D CB 1.324 42.267 40.800 0.239 0.000 1.317 68 D HN 0.289 nan 8.370 nan 0.000 0.497 69 S N 1.409 117.147 115.700 0.062 0.000 2.607 69 S HA 0.982 5.452 4.470 0.001 0.000 0.273 69 S C -0.248 174.260 174.600 -0.154 0.000 1.148 69 S CA -0.707 57.363 58.200 -0.217 0.000 0.833 69 S CB 1.934 65.146 63.200 0.020 0.000 1.130 69 S HN 0.650 nan 8.310 nan 0.000 0.470 70 G N -0.343 108.238 108.800 -0.364 0.000 2.523 70 G HA2 0.501 4.461 3.960 0.001 0.000 0.291 70 G HA3 0.501 4.461 3.960 0.001 0.000 0.291 70 G C -2.323 172.567 174.900 -0.017 0.000 1.450 70 G CA -0.776 44.343 45.100 0.032 0.000 0.790 70 G HN 1.037 nan 8.290 nan 0.000 0.496 71 L N 0.810 122.009 121.223 -0.039 0.000 2.275 71 L HA 0.778 5.118 4.340 0.001 0.000 0.288 71 L C -0.564 176.115 176.870 -0.319 0.000 1.046 71 L CA -0.645 53.945 54.840 -0.417 0.000 0.805 71 L CB 1.629 43.300 42.059 -0.647 0.000 1.193 71 L HN 0.325 nan 8.230 nan 0.000 0.426 72 V N 7.178 126.872 119.914 -0.367 0.000 2.376 72 V HA 0.428 4.548 4.120 0.001 0.000 0.287 72 V C -0.025 175.750 176.094 -0.533 0.000 1.015 72 V CA -0.386 61.717 62.300 -0.329 0.000 0.834 72 V CB 1.290 32.977 31.823 -0.226 0.000 1.001 72 V HN 0.597 nan 8.190 nan 0.000 0.428 73 I N 5.002 125.341 120.570 -0.385 0.000 2.312 73 I HA 0.302 4.472 4.170 0.001 0.000 0.290 73 I C 0.526 176.509 176.117 -0.222 0.000 1.008 73 I CA -0.455 60.641 61.300 -0.340 0.000 1.226 73 I CB 1.237 39.125 38.000 -0.186 0.000 1.371 73 I HN 0.543 nan 8.210 nan 0.000 0.468 74 Y N 3.019 123.296 120.300 -0.039 0.000 2.224 74 Y HA -0.241 4.309 4.550 0.001 0.000 0.289 74 Y C 2.749 178.633 175.900 -0.027 0.000 1.146 74 Y CA 1.494 59.578 58.100 -0.026 0.000 1.182 74 Y CB -0.553 37.891 38.460 -0.028 0.000 0.983 74 Y HN 0.690 nan 8.280 nan 0.000 0.524 75 S N -0.462 115.294 115.700 0.092 0.000 2.515 75 S HA -0.048 4.422 4.470 0.001 0.000 0.231 75 S C 1.145 175.747 174.600 0.003 0.000 0.987 75 S CA 0.725 58.946 58.200 0.035 0.000 0.936 75 S CB -0.688 62.515 63.200 0.006 0.000 0.766 75 S HN 0.454 nan 8.310 nan 0.000 0.528 76 L N 1.252 122.475 121.223 -0.000 0.000 2.928 76 L HA 0.448 4.789 4.340 0.001 0.000 0.246 76 L C 1.399 178.277 176.870 0.014 0.000 1.239 76 L CA -0.027 54.800 54.840 -0.022 0.000 1.035 76 L CB -0.315 41.733 42.059 -0.019 0.000 1.360 76 L HN 0.454 nan 8.230 nan 0.000 0.529 77 G N 0.318 109.133 108.800 0.026 0.000 2.203 77 G HA2 -0.260 3.700 3.960 0.001 0.000 0.263 77 G HA3 -0.260 3.700 3.960 0.001 0.000 0.263 77 G C 1.001 175.933 174.900 0.054 0.000 1.012 77 G CA 0.463 45.587 45.100 0.040 0.000 0.749 77 G HN 0.778 nan 8.290 nan 0.000 0.512 78 G N -1.850 106.975 108.800 0.043 0.000 2.175 78 G HA2 -0.059 3.902 3.960 0.001 0.000 0.244 78 G HA3 -0.059 3.902 3.960 0.001 0.000 0.244 78 G C 0.463 175.357 174.900 -0.011 0.000 0.982 78 G CA 0.326 45.425 45.100 -0.002 0.000 0.641 78 G HN 1.917 nan 8.290 nan 0.000 0.527 79 F N 2.817 122.687 119.950 -0.133 0.000 2.553 79 F HA 0.479 5.006 4.527 0.000 0.000 0.356 79 F C -0.291 175.379 175.800 -0.218 0.000 1.142 79 F CA -1.021 56.879 58.000 -0.167 0.000 1.322 79 F CB 1.055 39.942 39.000 -0.188 0.000 1.126 79 F HN -0.056 nan 8.300 nan 0.000 0.599 80 P HA 0.136 nan 4.420 nan 0.000 0.227 80 P C 0.904 177.963 177.300 -0.402 0.000 1.161 80 P CA 1.404 63.733 63.100 -1.284 0.000 0.788 80 P CB -0.044 30.867 31.700 -1.316 0.000 0.822 81 G N 0.950 109.638 108.800 -0.186 0.000 2.583 81 G HA2 -0.367 3.594 3.960 0.001 0.000 0.292 81 G HA3 -0.367 3.594 3.960 0.001 0.000 0.292 81 G C 1.092 176.043 174.900 0.086 0.000 1.203 81 G CA 1.170 46.275 45.100 0.009 0.000 0.987 81 G HN 0.281 nan 8.290 nan 0.000 0.554 82 V N -1.656 118.162 119.914 -0.160 0.000 3.078 82 V HA 0.187 4.307 4.120 0.001 0.000 0.265 82 V C 2.284 178.415 176.094 0.062 0.000 1.122 82 V CA 2.555 64.819 62.300 -0.061 0.000 1.141 82 V CB -0.325 31.375 31.823 -0.204 0.000 0.735 82 V HN 0.549 nan 8.190 nan 0.000 0.498 83 M N 0.373 119.990 119.600 0.029 0.000 2.530 83 M HA 0.238 4.719 4.480 0.001 0.000 0.231 83 M C 1.848 178.218 176.300 0.117 0.000 1.180 83 M CA 0.234 55.579 55.300 0.076 0.000 0.985 83 M CB -0.611 32.025 32.600 0.061 0.000 1.623 83 M HN 0.461 nan 8.290 nan 0.000 0.475 84 S N 1.570 117.367 115.700 0.162 0.000 2.359 84 S HA -0.138 4.333 4.470 0.001 0.000 0.224 84 S C 2.018 176.877 174.600 0.432 0.000 1.035 84 S CA 1.826 60.213 58.200 0.311 0.000 1.018 84 S CB 0.045 63.469 63.200 0.373 0.000 0.876 84 S HN 0.649 nan 8.310 nan 0.000 0.448 85 A N 0.850 123.866 122.820 0.327 0.000 1.903 85 A HA 0.019 4.339 4.320 0.001 0.000 0.213 85 A C 2.116 179.810 177.584 0.183 0.000 1.185 85 A CA 1.007 53.212 52.037 0.281 0.000 0.628 85 A CB -0.561 18.592 19.000 0.255 0.000 0.830 85 A HN 0.331 nan 8.150 nan 0.000 0.446 86 R N -1.412 119.196 120.500 0.180 0.000 2.148 86 R HA 0.017 4.357 4.340 0.001 0.000 0.227 86 R C 0.525 176.921 176.300 0.161 0.000 1.103 86 R CA 0.536 56.721 56.100 0.142 0.000 0.983 86 R CB -1.298 29.082 30.300 0.134 0.000 0.874 86 R HN 0.566 nan 8.270 nan 0.000 0.451 87 F N 1.422 121.412 119.950 0.066 0.000 2.590 87 F HA 0.155 4.682 4.527 0.000 0.000 0.389 87 F C 0.903 176.730 175.800 0.044 0.000 1.049 87 F CA 0.341 58.388 58.000 0.077 0.000 1.199 87 F CB -0.214 38.829 39.000 0.072 0.000 1.058 87 F HN 0.253 nan 8.300 nan 0.000 0.556 88 M N 4.485 123.747 119.600 -0.562 0.000 2.302 88 M HA -0.319 4.162 4.480 0.001 0.000 0.200 88 M C 1.409 177.608 176.300 -0.168 0.000 0.366 88 M CA 1.363 56.370 55.300 -0.487 0.000 0.440 88 M CB -1.013 31.008 32.600 -0.965 0.000 1.475 88 M HN 0.801 nan 8.290 nan 0.000 0.905 89 E N -0.028 120.117 120.200 -0.091 0.000 2.265 89 E HA -0.176 4.174 4.350 0.001 0.000 0.196 89 E C 0.974 177.529 176.600 -0.075 0.000 0.996 89 E CA 1.236 57.591 56.400 -0.074 0.000 0.832 89 E CB -0.024 29.673 29.700 -0.006 0.000 0.756 89 E HN 0.647 nan 8.360 nan 0.000 0.491 90 E N 0.648 120.809 120.200 -0.066 0.000 2.489 90 E HA 0.045 4.395 4.350 0.001 0.000 0.193 90 E C 0.221 176.656 176.600 -0.275 0.000 1.057 90 E CA 0.237 56.547 56.400 -0.150 0.000 0.866 90 E CB 0.074 29.666 29.700 -0.180 0.000 0.916 90 E HN 0.482 nan 8.360 nan 0.000 0.500 91 H N 0.516 119.484 119.070 -0.169 0.000 2.544 91 H HA 0.223 4.779 4.556 0.000 0.000 0.342 91 H C 0.662 175.871 175.328 -0.197 0.000 1.185 91 H CA -0.444 55.503 56.048 -0.169 0.000 1.264 91 H CB 1.460 31.102 29.762 -0.199 0.000 1.607 91 H HN -0.021 nan 8.280 nan 0.000 0.550 92 S N 0.454 116.141 115.700 -0.022 0.000 2.593 92 S HA -0.007 4.464 4.470 0.001 0.000 0.269 92 S C 0.951 175.472 174.600 -0.130 0.000 1.334 92 S CA -0.502 57.670 58.200 -0.046 0.000 1.015 92 S CB 0.407 63.613 63.200 0.011 0.000 0.912 92 S HN 0.533 nan 8.310 nan 0.000 0.541 93 Y N 1.443 121.688 120.300 -0.091 0.000 2.256 93 Y HA -0.137 4.414 4.550 0.001 0.000 0.288 93 Y C 2.919 178.732 175.900 -0.144 0.000 1.155 93 Y CA 1.644 59.632 58.100 -0.185 0.000 1.203 93 Y CB -0.623 37.668 38.460 -0.282 0.000 0.980 93 Y HN 0.601 nan 8.280 nan 0.000 0.530 94 K N -0.197 120.224 120.400 0.035 0.000 2.057 94 K HA -0.157 4.163 4.320 0.001 0.000 0.207 94 K C 1.918 178.522 176.600 0.005 0.000 1.049 94 K CA 1.497 57.792 56.287 0.012 0.000 0.931 94 K CB -0.393 32.123 32.500 0.027 0.000 0.714 94 K HN 0.414 nan 8.250 nan 0.000 0.440 95 E N 0.556 120.758 120.200 0.003 0.000 2.077 95 E HA -0.115 4.235 4.350 0.001 0.000 0.193 95 E C 2.145 178.740 176.600 -0.008 0.000 0.989 95 E CA 1.192 57.594 56.400 0.003 0.000 0.800 95 E CB -0.099 29.618 29.700 0.028 0.000 0.746 95 E HN 0.433 nan 8.360 nan 0.000 0.452 96 K N 0.194 120.574 120.400 -0.033 0.000 2.032 96 K HA -0.101 4.219 4.320 0.001 0.000 0.209 96 K C 2.317 179.052 176.600 0.225 0.000 1.048 96 K CA 1.409 57.759 56.287 0.106 0.000 0.927 96 K CB -0.210 32.327 32.500 0.061 0.000 0.712 96 K HN 0.127 nan 8.250 nan 0.000 0.441 97 M N 0.316 119.938 119.600 0.036 0.000 2.117 97 M HA -0.152 4.329 4.480 0.001 0.000 0.262 97 M C 2.240 178.619 176.300 0.132 0.000 1.065 97 M CA 1.565 56.770 55.300 -0.159 0.000 1.114 97 M CB -0.302 31.950 32.600 -0.579 0.000 1.361 97 M HN 0.099 nan 8.290 nan 0.000 0.408 98 R N -0.457 120.103 120.500 0.100 0.000 2.091 98 R HA -0.110 4.230 4.340 0.001 0.000 0.238 98 R C 2.191 178.581 176.300 0.150 0.000 1.136 98 R CA 1.860 58.035 56.100 0.125 0.000 0.959 98 R CB -0.741 29.606 30.300 0.078 0.000 0.856 98 R HN 0.387 nan 8.270 nan 0.000 0.437 99 T N 1.254 115.904 114.554 0.159 0.000 2.746 99 T HA -0.073 4.277 4.350 0.001 0.000 0.267 99 T C 1.897 176.736 174.700 0.232 0.000 1.039 99 T CA 1.115 63.325 62.100 0.182 0.000 1.142 99 T CB -0.098 68.894 68.868 0.207 0.000 0.866 99 T HN 0.161 nan 8.240 nan 0.000 0.444 100 I N 0.621 121.390 120.570 0.332 0.000 2.315 100 I HA -0.083 4.087 4.170 0.001 0.000 0.248 100 I C 2.200 178.477 176.117 0.266 0.000 1.117 100 I CA 0.914 62.419 61.300 0.341 0.000 1.404 100 I CB -0.365 37.940 38.000 0.507 0.000 1.071 100 I HN 0.195 nan 8.210 nan 0.000 0.419 101 L N 0.589 122.001 121.223 0.315 0.000 2.079 101 L HA -0.245 4.096 4.340 0.001 0.000 0.210 101 L C 2.545 179.479 176.870 0.105 0.000 1.081 101 L CA 1.574 56.533 54.840 0.199 0.000 0.752 101 L CB -0.521 41.675 42.059 0.229 0.000 0.896 101 L HN 0.199 nan 8.230 nan 0.000 0.433 102 K N -0.374 120.088 120.400 0.104 0.000 2.097 102 K HA -0.157 4.164 4.320 0.001 0.000 0.206 102 K C 2.113 178.733 176.600 0.033 0.000 1.049 102 K CA 1.369 57.692 56.287 0.060 0.000 0.933 102 K CB -0.168 32.367 32.500 0.058 0.000 0.717 102 K HN 0.276 nan 8.250 nan 0.000 0.442 103 M N 0.491 120.111 119.600 0.034 0.000 2.202 103 M HA -0.159 4.321 4.480 0.001 0.000 0.262 103 M C 1.743 178.028 176.300 -0.025 0.000 1.063 103 M CA 1.406 56.695 55.300 -0.017 0.000 1.097 103 M CB -0.115 32.456 32.600 -0.049 0.000 1.382 103 M HN 0.114 nan 8.290 nan 0.000 0.413 104 L N -0.346 120.872 121.223 -0.008 0.000 2.592 104 L HA 0.079 4.419 4.340 0.001 0.000 0.227 104 L C 0.171 177.026 176.870 -0.024 0.000 1.127 104 L CA -0.193 54.630 54.840 -0.028 0.000 0.884 104 L CB -0.114 41.917 42.059 -0.047 0.000 1.065 104 L HN 0.206 nan 8.230 nan 0.000 0.457 105 E N 0.515 120.708 120.200 -0.011 0.000 2.415 105 E HA 0.130 4.480 4.350 0.001 0.000 0.260 105 E C 1.040 177.630 176.600 -0.017 0.000 1.016 105 E CA 0.625 57.019 56.400 -0.010 0.000 0.924 105 E CB 0.419 30.119 29.700 -0.000 0.000 0.961 105 E HN 0.337 nan 8.360 nan 0.000 0.459 106 G N 3.309 112.098 108.800 -0.019 0.000 2.148 106 G HA2 -0.310 3.650 3.960 0.001 0.000 0.254 106 G HA3 -0.310 3.650 3.960 0.001 0.000 0.254 106 G C 0.051 174.937 174.900 -0.024 0.000 0.981 106 G CA 0.249 45.337 45.100 -0.020 0.000 0.670 106 G HN 0.432 nan 8.290 nan 0.000 0.528 107 K N -0.075 120.307 120.400 -0.029 0.000 2.340 107 K HA 0.408 4.729 4.320 0.001 0.000 0.244 107 K C -0.668 175.912 176.600 -0.034 0.000 0.973 107 K CA -1.019 55.250 56.287 -0.030 0.000 0.828 107 K CB 1.340 33.820 32.500 -0.034 0.000 1.226 107 K HN 0.075 nan 8.250 nan 0.000 0.437 108 D N 1.459 121.843 120.400 -0.027 0.000 2.493 108 D HA -0.028 4.612 4.640 0.001 0.000 0.240 108 D C 0.239 176.516 176.300 -0.037 0.000 1.142 108 D CA 0.601 54.585 54.000 -0.026 0.000 0.872 108 D CB 0.766 41.562 40.800 -0.008 0.000 1.173 108 D HN 0.403 nan 8.370 nan 0.000 0.467 109 R N 2.656 123.121 120.500 -0.058 0.000 2.334 109 R HA 0.088 4.429 4.340 0.001 0.000 0.216 109 R C 0.868 177.105 176.300 -0.105 0.000 0.905 109 R CA -0.408 55.629 56.100 -0.104 0.000 1.064 109 R CB 0.425 30.645 30.300 -0.132 0.000 1.046 109 R HN 0.256 nan 8.270 nan 0.000 0.508 110 R N 1.426 121.912 120.500 -0.023 0.000 2.570 110 R HA 0.203 4.543 4.340 0.001 0.000 0.277 110 R C -0.757 175.575 176.300 0.053 0.000 1.039 110 R CA 0.393 56.526 56.100 0.055 0.000 1.065 110 R CB 0.501 30.892 30.300 0.152 0.000 0.964 110 R HN 0.131 nan 8.270 nan 0.000 0.428 111 A N 2.245 125.054 122.820 -0.018 0.000 2.581 111 A HA 0.812 5.132 4.320 0.001 0.000 0.290 111 A C -1.802 175.747 177.584 -0.058 0.000 1.119 111 A CA -0.287 51.594 52.037 -0.260 0.000 0.670 111 A CB 1.679 20.544 19.000 -0.226 0.000 1.280 111 A HN 0.825 nan 8.150 nan 0.000 0.425 112 A N -0.478 122.201 122.820 -0.235 0.000 2.572 112 A HA 0.772 5.092 4.320 0.001 0.000 0.295 112 A C -1.619 175.692 177.584 -0.454 0.000 1.072 112 A CA -0.441 51.540 52.037 -0.094 0.000 0.691 112 A CB 0.728 19.746 19.000 0.030 0.000 1.291 112 A HN 0.944 nan 8.150 nan 0.000 0.404 113 F N 0.815 120.431 119.950 -0.557 0.000 2.404 113 F HA 0.576 5.103 4.527 0.000 0.000 0.339 113 F C 0.257 175.738 175.800 -0.532 0.000 1.105 113 F CA -0.209 57.316 58.000 -0.793 0.000 1.087 113 F CB 2.038 40.175 39.000 -1.438 0.000 1.143 113 F HN 0.288 nan 8.300 nan 0.000 0.491 114 V N 2.701 122.446 119.914 -0.280 0.000 2.588 114 V HA 0.438 4.558 4.120 0.001 0.000 0.304 114 V C -0.935 175.003 176.094 -0.259 0.000 1.042 114 V CA -0.917 61.253 62.300 -0.216 0.000 0.877 114 V CB 1.893 33.579 31.823 -0.229 0.000 0.996 114 V HN 0.905 nan 8.190 nan 0.000 0.425 115 C N 3.679 122.944 119.300 -0.060 0.000 2.396 115 C HA 0.735 5.195 4.460 0.001 0.000 0.321 115 C C 0.250 175.179 174.990 -0.102 0.000 1.233 115 C CA -0.114 58.851 59.018 -0.087 0.000 1.440 115 C CB 1.035 28.731 27.740 -0.074 0.000 2.110 115 C HN 0.880 nan 8.230 nan 0.000 0.473 116 S N 3.785 119.439 115.700 -0.076 0.000 2.438 116 S HA 0.727 5.197 4.470 0.001 0.000 0.316 116 S C -0.091 174.417 174.600 -0.154 0.000 1.084 116 S CA -0.305 57.860 58.200 -0.059 0.000 1.107 116 S CB 1.021 64.258 63.200 0.061 0.000 0.981 116 S HN 1.077 nan 8.310 nan 0.000 0.466 117 A N 3.661 126.285 122.820 -0.328 0.000 2.288 117 A HA 0.733 5.053 4.320 0.001 0.000 0.320 117 A C -0.085 177.300 177.584 -0.331 0.000 1.217 117 A CA -0.554 51.098 52.037 -0.643 0.000 0.840 117 A CB 0.653 18.805 19.000 -1.414 0.000 1.179 117 A HN 0.590 nan 8.150 nan 0.000 0.504 118 T N 2.308 116.771 114.554 -0.151 0.000 2.841 118 T HA 0.493 4.844 4.350 0.001 0.000 0.285 118 T C -1.110 173.695 174.700 0.175 0.000 0.991 118 T CA -0.114 62.000 62.100 0.023 0.000 0.966 118 T CB 0.730 69.618 68.868 0.032 0.000 0.962 118 T HN 0.492 nan 8.240 nan 0.000 0.438 119 F N 4.405 124.407 119.950 0.086 0.000 2.436 119 F HA 0.750 5.277 4.527 0.001 0.000 0.340 119 F C -1.449 174.503 175.800 0.254 0.000 1.113 119 F CA -1.452 56.651 58.000 0.172 0.000 1.022 119 F CB 0.750 39.847 39.000 0.162 0.000 1.128 119 F HN 0.485 nan 8.300 nan 0.000 0.466 120 F N 6.720 126.300 119.950 -0.618 0.000 2.536 120 F HA 0.326 4.853 4.527 0.001 0.000 0.322 120 F C -1.315 174.057 175.800 -0.713 0.000 1.144 120 F CA -1.300 56.415 58.000 -0.475 0.000 0.924 120 F CB 0.951 39.849 39.000 -0.170 0.000 1.181 120 F HN 0.444 nan 8.300 nan 0.000 0.438 121 D N 8.504 128.413 120.400 -0.819 0.000 2.412 121 D HA 0.366 5.007 4.640 0.001 0.000 0.224 121 D C -2.054 173.714 176.300 -0.887 0.000 1.093 121 D CA -2.552 51.025 54.000 -0.705 0.000 0.850 121 D CB 1.946 42.605 40.800 -0.236 0.000 1.046 121 D HN 0.292 nan 8.370 nan 0.000 0.507 122 P HA -0.038 nan 4.420 nan 0.000 0.241 122 P C 1.154 178.277 177.300 -0.294 0.000 1.191 122 P CA 0.091 62.673 63.100 -0.863 0.000 0.771 122 P CB 0.767 32.105 31.700 -0.604 0.000 0.929 123 V N 0.734 120.508 119.914 -0.233 0.000 2.374 123 V HA -0.062 4.059 4.120 0.001 0.000 0.241 123 V C 2.473 178.533 176.094 -0.057 0.000 1.034 123 V CA 1.612 63.850 62.300 -0.103 0.000 1.037 123 V CB -0.772 31.000 31.823 -0.085 0.000 0.682 123 V HN 0.040 nan 8.190 nan 0.000 0.463 124 E N -0.319 119.847 120.200 -0.057 0.000 2.358 124 E HA -0.026 4.324 4.350 0.001 0.000 0.195 124 E C 0.275 176.897 176.600 0.037 0.000 1.010 124 E CA 0.040 56.440 56.400 0.000 0.000 0.856 124 E CB -0.237 29.477 29.700 0.023 0.000 0.795 124 E HN 0.523 nan 8.360 nan 0.000 0.504 125 N N 1.223 119.943 118.700 0.034 0.000 2.727 125 N HA -0.122 4.619 4.740 0.001 0.000 0.251 125 N C -1.029 174.611 175.510 0.216 0.000 1.040 125 N CA 0.836 54.001 53.050 0.192 0.000 0.712 125 N CB -1.499 37.091 38.487 0.171 0.000 0.912 125 N HN 0.018 nan 8.380 nan 0.000 0.545 126 T N 1.075 115.751 114.554 0.204 0.000 2.771 126 T HA 0.615 4.965 4.350 0.001 0.000 0.281 126 T C 0.359 175.270 174.700 0.351 0.000 0.982 126 T CA -0.417 61.826 62.100 0.239 0.000 0.978 126 T CB 1.822 70.829 68.868 0.232 0.000 0.930 126 T HN 0.236 nan 8.240 nan 0.000 0.447 127 L N 5.391 126.789 121.223 0.292 0.000 2.385 127 L HA 0.684 5.024 4.340 0.001 0.000 0.273 127 L C -1.539 175.458 176.870 0.210 0.000 0.990 127 L CA -0.798 54.201 54.840 0.265 0.000 0.821 127 L CB 1.003 43.123 42.059 0.100 0.000 1.279 127 L HN 0.476 nan 8.230 nan 0.000 0.412 128 I N 3.670 124.391 120.570 0.253 0.000 2.478 128 I HA 0.403 4.573 4.170 0.001 0.000 0.287 128 I C -0.508 175.683 176.117 0.124 0.000 1.042 128 I CA -0.317 61.090 61.300 0.179 0.000 1.067 128 I CB 1.498 39.616 38.000 0.198 0.000 1.233 128 I HN 0.525 nan 8.210 nan 0.000 0.431 129 S N 5.955 121.688 115.700 0.056 0.000 2.532 129 S HA 0.868 5.338 4.470 0.001 0.000 0.299 129 S C -0.765 173.824 174.600 -0.018 0.000 1.105 129 S CA -0.430 57.775 58.200 0.008 0.000 1.018 129 S CB 1.433 64.639 63.200 0.009 0.000 1.021 129 S HN 0.494 nan 8.310 nan 0.000 0.483 130 V N 1.989 121.862 119.914 -0.068 0.000 2.925 130 V HA 0.776 4.897 4.120 0.001 0.000 0.311 130 V C -0.839 175.197 176.094 -0.095 0.000 1.104 130 V CA -0.816 61.442 62.300 -0.071 0.000 0.954 130 V CB 1.704 33.477 31.823 -0.084 0.000 1.022 130 V HN 0.882 nan 8.190 nan 0.000 0.427 131 E N 1.519 121.689 120.200 -0.049 0.000 2.227 131 E HA 0.655 5.005 4.350 0.001 0.000 0.268 131 E C -1.565 175.022 176.600 -0.022 0.000 0.907 131 E CA -0.533 55.849 56.400 -0.031 0.000 0.786 131 E CB 2.074 31.790 29.700 0.027 0.000 1.191 131 E HN 0.962 nan 8.360 nan 0.000 0.411 132 D N 0.699 121.092 120.400 -0.013 0.000 2.643 132 D HA 0.438 5.078 4.640 0.001 0.000 0.283 132 D C -1.417 174.922 176.300 0.064 0.000 1.242 132 D CA -0.451 53.563 54.000 0.024 0.000 0.863 132 D CB 1.522 42.327 40.800 0.009 0.000 1.382 132 D HN 0.570 nan 8.370 nan 0.000 0.444 133 R N -0.936 119.623 120.500 0.099 0.000 2.710 133 R HA 0.704 5.044 4.340 0.001 0.000 0.270 133 R C -1.565 174.838 176.300 0.171 0.000 1.021 133 R CA -1.073 55.106 56.100 0.130 0.000 0.889 133 R CB 1.696 32.062 30.300 0.110 0.000 1.243 133 R HN 0.096 nan 8.270 nan 0.000 0.464 134 V N 1.741 121.777 119.914 0.203 0.000 2.407 134 V HA 0.314 4.434 4.120 0.001 0.000 0.291 134 V C -0.686 175.604 176.094 0.327 0.000 1.018 134 V CA -0.541 61.929 62.300 0.284 0.000 0.842 134 V CB 1.573 33.645 31.823 0.416 0.000 0.996 134 V HN 0.702 nan 8.190 nan 0.000 0.426 135 E N 4.248 124.616 120.200 0.279 0.000 2.343 135 E HA 0.700 5.050 4.350 0.001 0.000 0.269 135 E C 0.314 177.056 176.600 0.236 0.000 1.047 135 E CA 0.381 56.941 56.400 0.265 0.000 0.874 135 E CB 2.052 31.858 29.700 0.177 0.000 1.033 135 E HN 0.969 nan 8.360 nan 0.000 0.409 136 G N 1.162 110.025 108.800 0.105 0.000 2.604 136 G HA2 0.492 4.453 3.960 0.001 0.000 0.242 136 G HA3 0.492 4.453 3.960 0.001 0.000 0.242 136 G C -1.220 173.465 174.900 -0.358 0.000 1.208 136 G CA -0.691 44.208 45.100 -0.335 0.000 0.912 136 G HN 0.471 nan 8.290 nan 0.000 0.502 137 R N -0.943 119.180 120.500 -0.628 0.000 2.680 137 R HA 0.619 4.959 4.340 0.001 0.000 0.269 137 R C -1.381 174.615 176.300 -0.507 0.000 1.026 137 R CA -0.918 54.935 56.100 -0.412 0.000 0.889 137 R CB 1.385 31.524 30.300 -0.268 0.000 1.241 137 R HN 0.369 nan 8.270 nan 0.000 0.463 138 I N 2.039 122.369 120.570 -0.401 0.000 2.441 138 I HA 0.259 4.429 4.170 0.001 0.000 0.287 138 I C 1.132 177.051 176.117 -0.329 0.000 1.049 138 I CA -0.345 60.662 61.300 -0.488 0.000 1.381 138 I CB 0.718 38.330 38.000 -0.647 0.000 1.409 138 I HN 0.852 nan 8.210 nan 0.000 0.523 139 A N 6.478 129.144 122.820 -0.256 0.000 2.366 139 A HA 0.167 4.487 4.320 0.001 0.000 0.250 139 A C 1.120 178.666 177.584 -0.063 0.000 1.099 139 A CA -0.184 51.788 52.037 -0.107 0.000 0.794 139 A CB 0.133 19.133 19.000 -0.000 0.000 1.056 139 A HN 0.786 nan 8.150 nan 0.000 0.499 140 N N 0.093 118.782 118.700 -0.018 0.000 2.422 140 N HA 0.006 4.746 4.740 0.001 0.000 0.181 140 N C -0.002 175.542 175.510 0.056 0.000 1.080 140 N CA 0.799 53.853 53.050 0.006 0.000 0.893 140 N CB 0.290 38.775 38.487 -0.003 0.000 0.973 140 N HN 0.839 nan 8.380 nan 0.000 0.456 141 E N -0.050 120.201 120.200 0.085 0.000 2.433 141 E HA 0.250 4.601 4.350 0.001 0.000 0.278 141 E C -0.884 175.816 176.600 0.166 0.000 0.976 141 E CA -0.663 55.808 56.400 0.119 0.000 0.793 141 E CB 1.216 30.965 29.700 0.081 0.000 1.311 141 E HN -0.147 nan 8.360 nan 0.000 0.460 142 I N 1.334 122.008 120.570 0.173 0.000 2.556 142 I HA 0.173 4.343 4.170 0.001 0.000 0.284 142 I C 0.471 176.663 176.117 0.124 0.000 1.114 142 I CA 0.201 61.602 61.300 0.170 0.000 1.418 142 I CB 0.273 38.342 38.000 0.116 0.000 1.394 142 I HN 0.208 nan 8.210 nan 0.000 0.552 143 R N 4.598 125.176 120.500 0.130 0.000 2.538 143 R HA 0.600 4.940 4.340 0.001 0.000 0.292 143 R C -0.307 176.056 176.300 0.103 0.000 1.008 143 R CA -0.689 55.472 56.100 0.101 0.000 0.896 143 R CB 2.073 32.428 30.300 0.092 0.000 1.187 143 R HN 0.914 nan 8.270 nan 0.000 0.440 144 G N 0.770 109.620 108.800 0.084 0.000 2.758 144 G HA2 -0.268 3.692 3.960 0.001 0.000 0.686 144 G HA3 -0.268 3.692 3.960 0.001 0.000 0.686 144 G C 0.214 175.158 174.900 0.073 0.000 1.389 144 G CA -0.095 45.054 45.100 0.081 0.000 0.845 144 G HN 0.636 nan 8.290 nan 0.000 0.572 145 T N -1.373 113.218 114.554 0.063 0.000 3.145 145 T HA 0.604 4.954 4.350 0.001 0.000 0.281 145 T C 1.275 176.003 174.700 0.046 0.000 1.003 145 T CA 1.097 63.227 62.100 0.049 0.000 0.901 145 T CB 0.621 69.514 68.868 0.041 0.000 1.112 145 T HN 1.916 nan 8.240 nan 0.000 0.535 146 G N 0.232 109.069 108.800 0.062 0.000 2.634 146 G HA2 0.517 4.478 3.960 0.001 0.000 0.255 146 G HA3 0.517 4.478 3.960 0.001 0.000 0.255 146 G C 0.784 175.709 174.900 0.043 0.000 1.205 146 G CA 0.146 45.282 45.100 0.059 0.000 0.884 146 G HN 1.030 nan 8.290 nan 0.000 0.549 147 G N -0.563 108.257 108.800 0.033 0.000 2.539 147 G HA2 0.297 4.257 3.960 0.001 0.000 0.256 147 G HA3 0.297 4.257 3.960 0.001 0.000 0.256 147 G C -0.119 174.807 174.900 0.044 0.000 1.233 147 G CA 0.787 45.899 45.100 0.020 0.000 0.936 147 G HN 2.188 nan 8.290 nan 0.000 0.571 148 F N -2.561 117.196 119.950 -0.322 0.000 2.745 148 F HA 0.751 5.278 4.527 0.000 0.000 0.316 148 F C 1.144 176.638 175.800 -0.509 0.000 1.155 148 F CA 0.429 58.131 58.000 -0.497 0.000 0.937 148 F CB 0.779 39.258 39.000 -0.869 0.000 1.361 148 F HN 2.432 nan 8.300 nan 0.000 0.472 149 G N 1.082 109.382 108.800 -0.832 0.000 2.651 149 G HA2 -0.388 3.572 3.960 0.001 0.000 0.315 149 G HA3 -0.388 3.572 3.960 0.001 0.000 0.315 149 G C 0.205 174.617 174.900 -0.814 0.000 1.258 149 G CA 0.987 45.144 45.100 -1.573 0.000 1.002 149 G HN 1.030 nan 8.290 nan 0.000 0.551 150 Y N 2.239 122.379 120.300 -0.267 0.000 2.529 150 Y HA 0.141 4.691 4.550 0.000 0.000 0.290 150 Y C 2.555 178.619 175.900 0.273 0.000 1.177 150 Y CA 0.806 58.945 58.100 0.065 0.000 1.305 150 Y CB -0.111 38.537 38.460 0.314 0.000 1.047 150 Y HN 0.366 nan 8.280 nan 0.000 0.522 151 D N 0.880 121.418 120.400 0.231 0.000 2.157 151 D HA -0.213 4.427 4.640 0.001 0.000 0.191 151 D C -0.656 175.874 176.300 0.383 0.000 1.004 151 D CA 1.647 55.850 54.000 0.339 0.000 0.854 151 D CB -1.503 39.343 40.800 0.077 0.000 0.936 151 D HN 0.268 nan 8.370 nan 0.000 0.446 152 P HA -0.070 nan 4.420 nan 0.000 0.231 152 P C 0.777 178.277 177.300 0.333 0.000 1.158 152 P CA 0.715 63.946 63.100 0.219 0.000 0.763 152 P CB -0.188 31.579 31.700 0.112 0.000 0.805 153 F N -3.175 116.901 119.950 0.209 0.000 2.735 153 F HA 0.448 4.975 4.527 0.000 0.000 0.308 153 F C -0.717 175.171 175.800 0.147 0.000 1.112 153 F CA -2.786 55.306 58.000 0.154 0.000 1.235 153 F CB -1.053 38.030 39.000 0.139 0.000 1.027 153 F HN -0.266 nan 8.300 nan 0.000 0.528 154 F N 2.945 123.077 119.950 0.303 0.000 2.411 154 F HA 0.659 5.186 4.527 0.001 0.000 0.352 154 F C -0.742 174.989 175.800 -0.114 0.000 1.123 154 F CA -1.386 56.632 58.000 0.030 0.000 1.044 154 F CB 1.009 40.105 39.000 0.161 0.000 1.135 154 F HN -0.074 nan 8.300 nan 0.000 0.461 155 I N 8.871 128.972 120.570 -0.781 0.000 2.312 155 I HA 0.323 4.493 4.170 0.001 0.000 0.290 155 I C -2.178 173.381 176.117 -0.929 0.000 1.008 155 I CA -2.171 58.748 61.300 -0.635 0.000 1.226 155 I CB 1.237 39.019 38.000 -0.364 0.000 1.371 155 I HN 0.406 nan 8.210 nan 0.000 0.468 156 P HA 0.088 nan 4.420 nan 0.000 0.274 156 P C -0.806 176.437 177.300 -0.094 0.000 1.231 156 P CA -0.364 62.525 63.100 -0.352 0.000 0.790 156 P CB 0.609 32.167 31.700 -0.237 0.000 0.951 157 D N 0.858 121.247 120.400 -0.019 0.000 2.533 157 D HA 0.217 4.858 4.640 0.001 0.000 0.236 157 D C 1.650 177.996 176.300 0.078 0.000 1.137 157 D CA 2.117 56.125 54.000 0.014 0.000 0.867 157 D CB -0.291 40.536 40.800 0.045 0.000 1.170 157 D HN 0.713 nan 8.370 nan 0.000 0.474 158 G N 1.144 109.912 108.800 -0.055 0.000 2.194 158 G HA2 -0.244 3.716 3.960 0.001 0.000 0.236 158 G HA3 -0.244 3.716 3.960 0.001 0.000 0.236 158 G C -0.204 174.337 174.900 -0.599 0.000 0.987 158 G CA -0.005 44.928 45.100 -0.278 0.000 0.635 158 G HN 0.453 nan 8.290 nan 0.000 0.520 159 Y N -0.628 119.628 120.300 -0.074 0.000 2.609 159 Y HA 0.642 5.192 4.550 0.001 0.000 0.342 159 Y C 0.241 176.086 175.900 -0.092 0.000 1.058 159 Y CA -0.989 57.069 58.100 -0.070 0.000 1.055 159 Y CB 1.609 40.022 38.460 -0.078 0.000 1.292 159 Y HN -0.069 nan 8.280 nan 0.000 0.476 160 D N 0.083 120.537 120.400 0.089 0.000 2.433 160 D HA 0.148 4.788 4.640 0.001 0.000 0.211 160 D C -0.386 175.930 176.300 0.027 0.000 1.114 160 D CA 0.346 54.359 54.000 0.021 0.000 0.837 160 D CB 0.576 41.383 40.800 0.011 0.000 0.984 160 D HN 0.399 nan 8.370 nan 0.000 0.505 161 K N 0.566 121.003 120.400 0.063 0.000 2.156 161 K HA 0.368 4.689 4.320 0.001 0.000 0.250 161 K C 0.395 176.990 176.600 -0.009 0.000 0.955 161 K CA -0.554 55.759 56.287 0.044 0.000 0.855 161 K CB 1.818 34.367 32.500 0.082 0.000 1.101 161 K HN -0.073 nan 8.250 nan 0.000 0.434 162 T N -1.311 113.257 114.554 0.023 0.000 2.813 162 T HA 0.105 4.455 4.350 0.001 0.000 0.297 162 T C 1.032 175.806 174.700 0.123 0.000 1.036 162 T CA -0.293 61.833 62.100 0.043 0.000 1.044 162 T CB 0.192 69.141 68.868 0.136 0.000 0.993 162 T HN 0.305 nan 8.240 nan 0.000 0.535 163 F N 1.264 121.307 119.950 0.154 0.000 2.333 163 F HA 0.151 4.678 4.527 0.000 0.000 0.300 163 F C 2.603 178.445 175.800 0.070 0.000 1.083 163 F CA 0.945 59.005 58.000 0.100 0.000 1.395 163 F CB -1.267 37.815 39.000 0.138 0.000 1.056 163 F HN 0.836 nan 8.300 nan 0.000 0.529 164 G N -0.669 108.290 108.800 0.265 0.000 2.422 164 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 164 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 164 G C 1.625 176.608 174.900 0.138 0.000 1.140 164 G CA 0.507 45.706 45.100 0.165 0.000 0.775 164 G HN 0.354 nan 8.290 nan 0.000 0.545 165 E N -0.234 120.052 120.200 0.143 0.000 2.122 165 E HA 0.069 4.419 4.350 0.001 0.000 0.190 165 E C 1.158 177.845 176.600 0.146 0.000 0.977 165 E CA 0.579 57.053 56.400 0.123 0.000 0.820 165 E CB 0.036 29.799 29.700 0.105 0.000 0.770 165 E HN 0.664 nan 8.360 nan 0.000 0.462 166 I N -2.310 118.357 120.570 0.163 0.000 2.954 166 I HA 0.277 4.447 4.170 0.001 0.000 0.312 166 I C -2.287 173.904 176.117 0.124 0.000 1.391 166 I CA -1.779 59.628 61.300 0.178 0.000 0.906 166 I CB 1.119 39.162 38.000 0.072 0.000 2.079 166 I HN -0.215 nan 8.210 nan 0.000 0.618 167 P HA -0.215 nan 4.420 nan 0.000 0.222 167 P C 1.454 178.739 177.300 -0.026 0.000 1.147 167 P CA 1.574 64.703 63.100 0.048 0.000 0.790 167 P CB -0.289 31.446 31.700 0.058 0.000 0.780 168 H N -0.038 119.031 119.070 -0.002 0.000 2.489 168 H HA -0.022 4.534 4.556 0.001 0.000 0.295 168 H C 1.742 177.056 175.328 -0.024 0.000 1.082 168 H CA 0.677 56.716 56.048 -0.015 0.000 1.295 168 H CB -1.296 28.469 29.762 0.005 0.000 1.380 168 H HN 0.172 nan 8.280 nan 0.000 0.548 169 L N 0.518 121.391 121.223 -0.584 0.000 2.465 169 L HA -0.042 4.298 4.340 0.001 0.000 0.224 169 L C 2.515 179.275 176.870 -0.183 0.000 1.145 169 L CA 0.471 55.083 54.840 -0.380 0.000 0.834 169 L CB -0.127 41.665 42.059 -0.445 0.000 0.944 169 L HN 0.165 nan 8.230 nan 0.000 0.451 170 K N -0.200 120.014 120.400 -0.311 0.000 2.147 170 K HA -0.218 4.102 4.320 0.001 0.000 0.205 170 K C 1.980 178.455 176.600 -0.208 0.000 1.049 170 K CA 0.974 56.996 56.287 -0.441 0.000 0.936 170 K CB -0.066 32.066 32.500 -0.613 0.000 0.722 170 K HN 0.221 nan 8.250 nan 0.000 0.446 171 E N 1.278 121.397 120.200 -0.133 0.000 2.160 171 E HA -0.209 4.141 4.350 0.001 0.000 0.195 171 E C 1.474 178.058 176.600 -0.026 0.000 0.991 171 E CA 1.319 57.679 56.400 -0.067 0.000 0.810 171 E CB 0.316 29.998 29.700 -0.029 0.000 0.742 171 E HN 0.139 nan 8.360 nan 0.000 0.466 172 K N 0.062 120.455 120.400 -0.013 0.000 2.141 172 K HA 0.048 4.368 4.320 0.001 0.000 0.202 172 K C 2.250 178.884 176.600 0.056 0.000 1.045 172 K CA 0.973 57.279 56.287 0.032 0.000 0.971 172 K CB 0.064 32.595 32.500 0.051 0.000 0.795 172 K HN 0.354 nan 8.250 nan 0.000 0.459 173 I N -1.130 119.483 120.570 0.072 0.000 4.154 173 I HA 0.168 4.339 4.170 0.001 0.000 0.334 173 I C 0.562 176.798 176.117 0.198 0.000 1.371 173 I CA -0.459 60.932 61.300 0.151 0.000 1.110 173 I CB 0.437 38.565 38.000 0.212 0.000 1.085 173 I HN -0.167 nan 8.210 nan 0.000 0.398 174 S N 1.678 117.436 115.700 0.096 0.000 2.584 174 S HA 0.016 4.486 4.470 0.001 0.000 0.270 174 S C 1.620 176.309 174.600 0.148 0.000 1.346 174 S CA 0.380 58.656 58.200 0.126 0.000 1.018 174 S CB 0.309 63.410 63.200 -0.166 0.000 0.899 174 S HN 0.564 nan 8.310 nan 0.000 0.542 175 H N 2.314 121.391 119.070 0.011 0.000 2.357 175 H HA -0.215 4.341 4.556 0.000 0.000 0.296 175 H C 2.044 177.356 175.328 -0.028 0.000 1.108 175 H CA 2.239 58.280 56.048 -0.012 0.000 1.273 175 H CB -0.766 28.972 29.762 -0.040 0.000 1.367 175 H HN 0.800 nan 8.280 nan 0.000 0.498 176 R N 0.792 120.957 120.500 -0.558 0.000 2.073 176 R HA -0.055 4.285 4.340 0.001 0.000 0.229 176 R C 2.467 178.742 176.300 -0.042 0.000 1.120 176 R CA 1.347 57.261 56.100 -0.310 0.000 0.967 176 R CB 0.035 30.071 30.300 -0.440 0.000 0.862 176 R HN 0.286 nan 8.270 nan 0.000 0.436 177 S N 0.643 116.291 115.700 -0.086 0.000 2.368 177 S HA -0.094 4.376 4.470 0.001 0.000 0.225 177 S C 1.679 176.282 174.600 0.006 0.000 1.030 177 S CA 1.415 59.603 58.200 -0.019 0.000 0.999 177 S CB -0.064 63.117 63.200 -0.030 0.000 0.844 177 S HN 0.363 nan 8.310 nan 0.000 0.459 178 K N 1.396 121.799 120.400 0.004 0.000 2.057 178 K HA 0.074 4.395 4.320 0.001 0.000 0.206 178 K C 2.424 178.997 176.600 -0.045 0.000 1.050 178 K CA 1.102 57.394 56.287 0.007 0.000 0.935 178 K CB -0.310 32.215 32.500 0.042 0.000 0.715 178 K HN 0.308 nan 8.250 nan 0.000 0.439 179 A N 0.684 123.457 122.820 -0.078 0.000 1.902 179 A HA -0.129 4.192 4.320 0.001 0.000 0.217 179 A C 1.950 179.321 177.584 -0.355 0.000 1.181 179 A CA 1.266 53.187 52.037 -0.193 0.000 0.623 179 A CB -0.689 18.173 19.000 -0.230 0.000 0.818 179 A HN 0.190 nan 8.150 nan 0.000 0.443 180 F N -0.174 119.574 119.950 -0.335 0.000 2.186 180 F HA -0.062 4.465 4.527 0.000 0.000 0.299 180 F C 2.594 177.815 175.800 -0.966 0.000 1.090 180 F CA 1.451 59.044 58.000 -0.678 0.000 1.307 180 F CB -0.187 38.436 39.000 -0.628 0.000 1.019 180 F HN 0.092 nan 8.300 nan 0.000 0.489 181 R N 0.207 120.534 120.500 -0.289 0.000 2.096 181 R HA -0.195 4.145 4.340 0.001 0.000 0.235 181 R C 2.236 178.495 176.300 -0.069 0.000 1.127 181 R CA 1.483 57.535 56.100 -0.080 0.000 0.968 181 R CB -0.399 29.936 30.300 0.058 0.000 0.861 181 R HN 0.243 nan 8.270 nan 0.000 0.440 182 K N 0.794 121.128 120.400 -0.110 0.000 2.057 182 K HA -0.176 4.145 4.320 0.001 0.000 0.207 182 K C 2.080 178.624 176.600 -0.093 0.000 1.049 182 K CA 1.109 57.352 56.287 -0.074 0.000 0.931 182 K CB -0.122 32.332 32.500 -0.077 0.000 0.714 182 K HN 0.003 nan 8.250 nan 0.000 0.440 183 L N 0.672 121.762 121.223 -0.221 0.000 2.017 183 L HA -0.137 4.204 4.340 0.001 0.000 0.208 183 L C 1.920 178.792 176.870 0.003 0.000 1.073 183 L CA 1.703 56.437 54.840 -0.177 0.000 0.745 183 L CB -0.608 41.247 42.059 -0.340 0.000 0.894 183 L HN 0.121 nan 8.230 nan 0.000 0.432 184 F N -0.794 119.192 119.950 0.061 0.000 2.171 184 F HA -0.157 4.370 4.527 0.001 0.000 0.300 184 F C 2.993 178.879 175.800 0.144 0.000 1.090 184 F CA 1.227 59.291 58.000 0.108 0.000 1.293 184 F CB -1.696 37.348 39.000 0.073 0.000 1.013 184 F HN 0.197 nan 8.300 nan 0.000 0.486 185 S N 0.118 115.967 115.700 0.249 0.000 2.359 185 S HA -0.143 4.327 4.470 0.001 0.000 0.224 185 S C 2.296 176.961 174.600 0.109 0.000 1.035 185 S CA 1.467 59.764 58.200 0.162 0.000 1.018 185 S CB -0.564 62.695 63.200 0.099 0.000 0.876 185 S HN 0.090 nan 8.310 nan 0.000 0.448 186 V N 2.334 122.294 119.914 0.076 0.000 2.295 186 V HA -0.164 3.957 4.120 0.001 0.000 0.246 186 V C 2.422 178.534 176.094 0.030 0.000 1.049 186 V CA 1.944 64.268 62.300 0.040 0.000 1.024 186 V CB -0.769 31.066 31.823 0.021 0.000 0.648 186 V HN 0.491 nan 8.190 nan 0.000 0.447 187 L N -0.332 120.925 121.223 0.057 0.000 2.079 187 L HA -0.217 4.123 4.340 0.001 0.000 0.210 187 L C 2.560 179.410 176.870 -0.034 0.000 1.081 187 L CA 1.689 56.532 54.840 0.004 0.000 0.752 187 L CB -0.727 41.383 42.059 0.086 0.000 0.896 187 L HN 0.417 nan 8.230 nan 0.000 0.433 188 E N 0.208 120.437 120.200 0.048 0.000 2.153 188 E HA -0.216 4.134 4.350 0.001 0.000 0.194 188 E C 2.163 178.695 176.600 -0.113 0.000 0.988 188 E CA 1.057 57.396 56.400 -0.101 0.000 0.811 188 E CB 0.056 29.781 29.700 0.043 0.000 0.746 188 E HN 0.477 nan 8.360 nan 0.000 0.466 189 K N 0.459 120.831 120.400 -0.047 0.000 2.031 189 K HA -0.073 4.247 4.320 0.001 0.000 0.205 189 K C 2.321 178.885 176.600 -0.061 0.000 1.049 189 K CA 1.377 57.637 56.287 -0.045 0.000 0.939 189 K CB -0.090 32.402 32.500 -0.013 0.000 0.717 189 K HN 0.251 nan 8.250 nan 0.000 0.438 190 I N -1.660 118.875 120.570 -0.059 0.000 3.645 190 I HA 0.104 4.274 4.170 0.001 0.000 0.300 190 I C 0.632 176.709 176.117 -0.066 0.000 1.260 190 I CA -0.027 61.245 61.300 -0.047 0.000 1.365 190 I CB 0.106 38.096 38.000 -0.016 0.000 1.077 190 I HN -0.117 nan 8.210 nan 0.000 0.439 191 L N 0.000 121.152 121.223 -0.118 0.000 2.949 191 L HA 0.000 4.340 4.340 0.001 0.000 0.249 191 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 191 L CB 0.000 41.949 42.059 -0.183 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502