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 2j7v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPAPEAPTST LPPERPLTNL QQQIQQLVSR QPNLTAGLYF FNLDSGASLN DATA SEQUENCE VGGDQVFPAA STIKFPILVA FFKAVDEGRV TLQERLTMRP DLIAPEAGTL DATA SEQUENCE QYQKPNSQYA ALEVAELMIT ISDNTATNMI IDRLGGAAEL NQQFQEWGLE DATA SEQUENCE NTVINNPLPD MKGTNTTSPR DLATLMLKIG QGEILSPRSR DRLLDIMRRT DATA SEQUENCE VTNTLLPAGL GKGATIAHKT GDIGIVVGDA GMVDMPNGQR YVAAMMVKRP DATA SEQUENCE YNDPRGSELI RQVSRMVYQA FEKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 P HA 0.745 nan 4.420 nan 0.000 0.284 2 P C -1.318 175.984 177.300 0.004 0.000 1.292 2 P CA -0.782 62.320 63.100 0.005 0.000 0.800 2 P CB 0.259 31.962 31.700 0.004 0.000 1.188 3 A N 1.588 124.410 122.820 0.004 0.000 2.520 3 A HA 0.358 4.678 4.320 -0.000 0.000 0.245 3 A C -1.756 175.831 177.584 0.004 0.000 1.072 3 A CA -0.758 51.282 52.037 0.004 0.000 0.761 3 A CB -1.330 17.672 19.000 0.003 0.000 1.004 3 A HN 0.477 nan 8.150 nan 0.000 0.499 4 P HA 0.201 nan 4.420 nan 0.000 0.271 4 P C -0.155 177.147 177.300 0.004 0.000 1.216 4 P CA -0.050 63.053 63.100 0.004 0.000 0.776 4 P CB 0.962 32.665 31.700 0.004 0.000 0.881 5 E N 0.252 120.454 120.200 0.003 0.000 2.498 5 E HA 0.373 4.722 4.350 -0.000 0.000 0.203 5 E C 0.246 176.848 176.600 0.002 0.000 1.013 5 E CA -0.034 56.368 56.400 0.003 0.000 0.927 5 E CB 0.850 30.552 29.700 0.003 0.000 1.012 5 E HN 0.599 nan 8.360 nan 0.000 0.482 6 A N 1.799 124.620 122.820 0.003 0.000 2.594 6 A HA 0.561 4.880 4.320 -0.000 0.000 0.296 6 A C -2.631 174.954 177.584 0.003 0.000 1.061 6 A CA -1.159 50.879 52.037 0.002 0.000 0.689 6 A CB 0.718 19.718 19.000 0.001 0.000 1.280 6 A HN -0.101 nan 8.150 nan 0.000 0.406 7 P HA 0.407 nan 4.420 nan 0.000 0.272 7 P C 0.235 177.538 177.300 0.004 0.000 1.223 7 P CA 0.157 63.259 63.100 0.004 0.000 0.784 7 P CB 0.546 32.248 31.700 0.003 0.000 0.923 8 T N -1.562 112.995 114.554 0.006 0.000 2.902 8 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 8 T C 0.299 175.004 174.700 0.009 0.000 0.992 8 T CA -0.716 61.388 62.100 0.007 0.000 1.015 8 T CB 0.301 69.175 68.868 0.009 0.000 1.044 8 T HN 0.287 nan 8.240 nan 0.000 0.520 9 S N 1.238 116.945 115.700 0.011 0.000 2.565 9 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 9 S C 0.217 174.830 174.600 0.021 0.000 1.326 9 S CA -0.698 57.512 58.200 0.016 0.000 1.045 9 S CB 0.555 63.766 63.200 0.019 0.000 0.918 9 S HN 0.817 nan 8.310 nan 0.000 0.505 10 T N 3.213 117.782 114.554 0.025 0.000 2.829 10 T HA 0.391 4.741 4.350 -0.000 0.000 0.282 10 T C -0.592 174.139 174.700 0.051 0.000 0.990 10 T CA -0.509 61.610 62.100 0.032 0.000 1.028 10 T CB 0.804 69.687 68.868 0.025 0.000 0.951 10 T HN 0.288 nan 8.240 nan 0.000 0.460 11 L N 6.860 128.122 121.223 0.065 0.000 2.255 11 L HA 0.438 4.777 4.340 -0.000 0.000 0.289 11 L C -1.877 175.066 176.870 0.122 0.000 1.046 11 L CA -2.106 52.801 54.840 0.113 0.000 0.816 11 L CB 0.414 42.528 42.059 0.093 0.000 1.197 11 L HN 0.418 nan 8.230 nan 0.000 0.427 12 P HA 0.228 nan 4.420 nan 0.000 0.271 12 P C -2.724 174.668 177.300 0.154 0.000 1.233 12 P CA -1.133 62.024 63.100 0.096 0.000 0.789 12 P CB -0.446 31.272 31.700 0.031 0.000 0.951 13 P HA 0.097 nan 4.420 nan 0.000 0.268 13 P C -0.134 177.259 177.300 0.155 0.000 1.204 13 P CA 0.166 63.336 63.100 0.115 0.000 0.768 13 P CB 0.503 32.242 31.700 0.065 0.000 0.842 14 E N 3.397 123.739 120.200 0.236 0.000 2.265 14 E HA 0.047 4.397 4.350 -0.000 0.000 0.272 14 E C -0.018 176.673 176.600 0.151 0.000 1.067 14 E CA -0.536 56.050 56.400 0.310 0.000 0.900 14 E CB 0.264 30.199 29.700 0.392 0.000 1.017 14 E HN 0.315 nan 8.360 nan 0.000 0.431 15 R N 3.920 124.466 120.500 0.077 0.000 2.312 15 R HA 0.423 4.762 4.340 -0.000 0.000 0.310 15 R C -2.646 173.676 176.300 0.038 0.000 1.064 15 R CA -2.182 53.942 56.100 0.039 0.000 0.983 15 R CB 0.734 31.032 30.300 -0.003 0.000 1.139 15 R HN 0.209 nan 8.270 nan 0.000 0.536 16 P HA -0.078 nan 4.420 nan 0.000 0.261 16 P C -0.422 176.896 177.300 0.031 0.000 1.183 16 P CA 0.132 63.270 63.100 0.064 0.000 0.761 16 P CB 0.587 32.333 31.700 0.077 0.000 0.785 17 L N 3.483 124.718 121.223 0.021 0.000 2.404 17 L HA 0.070 4.410 4.340 -0.000 0.000 0.277 17 L C 1.853 178.719 176.870 -0.007 0.000 1.184 17 L CA -0.043 54.797 54.840 -0.000 0.000 1.013 17 L CB -0.522 41.531 42.059 -0.010 0.000 1.318 17 L HN 0.487 nan 8.230 nan 0.000 0.435 18 T N -1.861 112.694 114.554 0.001 0.000 2.904 18 T HA -0.146 4.203 4.350 -0.000 0.000 0.267 18 T C 1.385 176.082 174.700 -0.005 0.000 1.059 18 T CA 1.314 63.418 62.100 0.006 0.000 1.137 18 T CB -0.089 68.787 68.868 0.013 0.000 0.879 18 T HN 0.512 nan 8.240 nan 0.000 0.467 19 N N 0.973 119.664 118.700 -0.015 0.000 2.062 19 N HA 0.041 4.781 4.740 -0.000 0.000 0.191 19 N C 1.705 177.193 175.510 -0.037 0.000 1.042 19 N CA 1.107 54.143 53.050 -0.023 0.000 0.845 19 N CB -0.385 38.086 38.487 -0.026 0.000 1.024 19 N HN 0.155 nan 8.380 nan 0.000 0.424 20 L N 1.667 122.857 121.223 -0.056 0.000 2.043 20 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 20 L C 2.187 179.010 176.870 -0.078 0.000 1.075 20 L CA 1.716 56.503 54.840 -0.089 0.000 0.752 20 L CB -0.793 41.185 42.059 -0.136 0.000 0.891 20 L HN 0.276 nan 8.230 nan 0.000 0.432 21 Q N -1.122 118.648 119.800 -0.050 0.000 2.030 21 Q HA -0.291 4.048 4.340 -0.000 0.000 0.204 21 Q C 2.289 178.285 176.000 -0.008 0.000 0.986 21 Q CA 2.361 58.152 55.803 -0.020 0.000 0.843 21 Q CB -0.137 28.608 28.738 0.012 0.000 0.904 21 Q HN 0.657 nan 8.270 nan 0.000 0.420 22 Q N -0.189 119.607 119.800 -0.006 0.000 2.061 22 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 22 Q C 2.123 178.116 176.000 -0.012 0.000 0.984 22 Q CA 1.629 57.431 55.803 -0.002 0.000 0.846 22 Q CB -0.136 28.600 28.738 -0.003 0.000 0.902 22 Q HN 0.438 nan 8.270 nan 0.000 0.421 23 Q N 0.341 120.125 119.800 -0.027 0.000 2.135 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 23 Q C 1.959 177.937 176.000 -0.037 0.000 0.981 23 Q CA 1.150 56.932 55.803 -0.035 0.000 0.856 23 Q CB 0.029 28.736 28.738 -0.052 0.000 0.902 23 Q HN 0.439 nan 8.270 nan 0.000 0.425 24 I N -0.077 120.467 120.570 -0.044 0.000 2.333 24 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 24 I C 2.475 178.591 176.117 -0.002 0.000 1.106 24 I CA 0.897 62.175 61.300 -0.036 0.000 1.411 24 I CB -0.297 37.669 38.000 -0.057 0.000 1.082 24 I HN 0.247 nan 8.210 nan 0.000 0.420 25 Q N 1.443 121.248 119.800 0.009 0.000 2.112 25 Q HA -0.307 4.033 4.340 -0.000 0.000 0.206 25 Q C 2.100 178.113 176.000 0.021 0.000 0.987 25 Q CA 2.179 57.998 55.803 0.027 0.000 0.858 25 Q CB -0.316 28.440 28.738 0.030 0.000 0.905 25 Q HN 0.528 nan 8.270 nan 0.000 0.420 26 Q N -0.693 119.112 119.800 0.009 0.000 1.975 26 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 26 Q C 2.034 178.038 176.000 0.008 0.000 0.990 26 Q CA 1.760 57.567 55.803 0.007 0.000 0.845 26 Q CB -0.456 28.281 28.738 -0.001 0.000 0.913 26 Q HN 0.478 nan 8.270 nan 0.000 0.420 27 L N 0.695 121.919 121.223 0.001 0.000 2.021 27 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 27 L C 2.419 179.296 176.870 0.013 0.000 1.074 27 L CA 2.224 57.065 54.840 0.001 0.000 0.760 27 L CB -0.622 41.430 42.059 -0.011 0.000 0.889 27 L HN 0.468 nan 8.230 nan 0.000 0.433 28 V N -5.063 114.864 119.914 0.022 0.000 3.461 28 V HA 0.063 4.183 4.120 -0.000 0.000 0.267 28 V C 1.763 177.884 176.094 0.044 0.000 1.186 28 V CA 1.449 63.771 62.300 0.037 0.000 1.154 28 V CB -0.015 31.839 31.823 0.053 0.000 0.802 28 V HN 0.400 nan 8.190 nan 0.000 0.474 29 S N 0.690 116.411 115.700 0.036 0.000 2.523 29 S HA 0.196 4.666 4.470 -0.000 0.000 0.217 29 S C 1.782 176.398 174.600 0.027 0.000 0.996 29 S CA 0.364 58.586 58.200 0.036 0.000 0.921 29 S CB 0.105 63.326 63.200 0.034 0.000 0.829 29 S HN 0.881 nan 8.310 nan 0.000 0.495 30 R N 0.641 121.154 120.500 0.022 0.000 2.280 30 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 30 R C -0.268 176.043 176.300 0.018 0.000 0.935 30 R CA 0.049 56.159 56.100 0.017 0.000 1.033 30 R CB -0.089 30.218 30.300 0.012 0.000 0.964 30 R HN 0.135 nan 8.270 nan 0.000 0.489 31 Q N 2.094 121.907 119.800 0.021 0.000 2.307 31 Q HA 0.145 4.485 4.340 -0.000 0.000 0.261 31 Q C -1.902 174.113 176.000 0.025 0.000 1.051 31 Q CA -2.090 53.726 55.803 0.021 0.000 0.911 31 Q CB 1.155 29.907 28.738 0.024 0.000 1.227 31 Q HN 0.026 nan 8.270 nan 0.000 0.418 32 P HA -0.214 nan 4.420 nan 0.000 0.214 32 P C 0.321 177.638 177.300 0.028 0.000 1.164 32 P CA 1.521 64.634 63.100 0.023 0.000 0.942 32 P CB 0.300 32.012 31.700 0.020 0.000 0.791 33 N N -0.961 117.758 118.700 0.031 0.000 2.321 33 N HA 0.184 4.923 4.740 -0.000 0.000 0.242 33 N C -0.304 175.233 175.510 0.044 0.000 1.141 33 N CA 0.134 53.206 53.050 0.036 0.000 0.864 33 N CB 0.255 38.764 38.487 0.035 0.000 1.100 33 N HN 0.206 nan 8.380 nan 0.000 0.510 34 L N 0.653 121.904 121.223 0.047 0.000 2.329 34 L HA 0.486 4.826 4.340 -0.000 0.000 0.279 34 L C 0.266 177.180 176.870 0.073 0.000 1.014 34 L CA -0.693 54.183 54.840 0.059 0.000 0.814 34 L CB 1.929 44.018 42.059 0.049 0.000 1.257 34 L HN -0.039 nan 8.230 nan 0.000 0.424 35 T N -0.280 114.337 114.554 0.106 0.000 2.841 35 T HA 0.825 5.175 4.350 -0.000 0.000 0.285 35 T C -0.520 174.310 174.700 0.217 0.000 0.991 35 T CA -0.675 61.507 62.100 0.136 0.000 0.966 35 T CB 1.982 70.919 68.868 0.115 0.000 0.962 35 T HN 0.686 nan 8.240 nan 0.000 0.438 36 A N 2.119 125.053 122.820 0.190 0.000 2.356 36 A HA 1.010 5.329 4.320 -0.000 0.000 0.323 36 A C 0.204 177.921 177.584 0.221 0.000 1.119 36 A CA -0.768 51.364 52.037 0.159 0.000 0.790 36 A CB 1.460 20.511 19.000 0.085 0.000 1.273 36 A HN 1.468 nan 8.150 nan 0.000 0.452 37 G N 0.092 108.947 108.800 0.090 0.000 2.701 37 G HA2 0.716 4.676 3.960 -0.000 0.000 0.300 37 G HA3 0.716 4.676 3.960 -0.000 0.000 0.300 37 G C -1.238 173.656 174.900 -0.010 0.000 1.410 37 G CA -0.380 44.796 45.100 0.127 0.000 1.014 37 G HN 1.646 nan 8.290 nan 0.000 0.509 38 L N -0.419 120.869 121.223 0.109 0.000 2.518 38 L HA 0.866 5.206 4.340 -0.000 0.000 0.257 38 L C -1.735 175.276 176.870 0.234 0.000 0.980 38 L CA -1.391 53.523 54.840 0.123 0.000 0.837 38 L CB 2.093 44.296 42.059 0.239 0.000 1.410 38 L HN 0.510 nan 8.230 nan 0.000 0.410 39 Y N 1.583 121.870 120.300 -0.021 0.000 2.396 39 Y HA 0.797 5.347 4.550 0.000 0.000 0.332 39 Y C -1.998 173.858 175.900 -0.074 0.000 1.034 39 Y CA -0.984 57.151 58.100 0.058 0.000 1.057 39 Y CB 1.819 40.303 38.460 0.041 0.000 1.220 39 Y HN 0.586 nan 8.280 nan 0.000 0.440 40 F N 6.623 126.336 119.950 -0.395 0.000 2.551 40 F HA 0.602 5.129 4.527 0.000 0.000 0.316 40 F C -1.296 174.384 175.800 -0.200 0.000 1.089 40 F CA -1.008 56.913 58.000 -0.132 0.000 0.915 40 F CB 1.954 40.923 39.000 -0.053 0.000 1.186 40 F HN 0.392 nan 8.300 nan 0.000 0.456 41 F N 3.478 123.484 119.950 0.094 0.000 2.607 41 F HA 0.374 4.902 4.527 0.000 0.000 0.322 41 F C -0.891 174.969 175.800 0.099 0.000 1.176 41 F CA -0.764 57.262 58.000 0.042 0.000 0.977 41 F CB 1.012 40.053 39.000 0.067 0.000 1.242 41 F HN 0.381 nan 8.300 nan 0.000 0.465 42 N N 6.758 125.035 118.700 -0.705 0.000 2.401 42 N HA 0.173 4.913 4.740 -0.000 0.000 0.255 42 N C 0.902 176.024 175.510 -0.647 0.000 1.110 42 N CA -0.008 52.620 53.050 -0.704 0.000 0.949 42 N CB 0.881 38.655 38.487 -1.188 0.000 1.110 42 N HN 0.874 nan 8.380 nan 0.000 0.490 43 L N 1.779 122.892 121.223 -0.183 0.000 2.456 43 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 43 L C 0.859 177.695 176.870 -0.057 0.000 1.148 43 L CA 0.875 55.725 54.840 0.017 0.000 0.825 43 L CB -0.142 41.979 42.059 0.103 0.000 0.937 43 L HN 0.517 nan 8.230 nan 0.000 0.450 44 D N -0.520 119.781 120.400 -0.165 0.000 2.414 44 D HA -0.062 4.578 4.640 -0.000 0.000 0.237 44 D C 2.251 178.446 176.300 -0.174 0.000 0.975 44 D CA 1.475 55.394 54.000 -0.136 0.000 0.917 44 D CB 0.138 40.859 40.800 -0.132 0.000 1.061 44 D HN 0.283 nan 8.370 nan 0.000 0.480 45 S N -0.152 115.378 115.700 -0.283 0.000 2.446 45 S HA 0.189 4.659 4.470 -0.000 0.000 0.225 45 S C 1.908 176.335 174.600 -0.287 0.000 1.016 45 S CA 1.119 59.157 58.200 -0.270 0.000 0.943 45 S CB 0.339 63.343 63.200 -0.327 0.000 0.786 45 S HN 0.362 nan 8.310 nan 0.000 0.508 46 G N 1.262 109.777 108.800 -0.475 0.000 2.179 46 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.260 46 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.260 46 G C 0.327 174.892 174.900 -0.559 0.000 0.977 46 G CA 0.084 44.852 45.100 -0.554 0.000 0.641 46 G HN 1.432 nan 8.290 nan 0.000 0.533 47 A N -0.111 122.397 122.820 -0.519 0.000 2.566 47 A HA 0.570 4.890 4.320 -0.000 0.000 0.245 47 A C 0.721 178.155 177.584 -0.250 0.000 1.056 47 A CA 1.627 53.473 52.037 -0.319 0.000 0.757 47 A CB 0.391 19.180 19.000 -0.351 0.000 0.979 47 A HN 1.487 nan 8.150 nan 0.000 0.508 48 S N 1.119 116.806 115.700 -0.021 0.000 2.548 48 S HA 0.764 5.234 4.470 -0.000 0.000 0.286 48 S C -1.083 173.552 174.600 0.057 0.000 1.098 48 S CA -0.544 57.694 58.200 0.064 0.000 0.930 48 S CB 0.688 64.004 63.200 0.194 0.000 1.070 48 S HN 0.621 nan 8.310 nan 0.000 0.480 49 L N 3.837 125.066 121.223 0.011 0.000 2.438 49 L HA 0.583 4.923 4.340 -0.000 0.000 0.270 49 L C -0.685 176.223 176.870 0.064 0.000 0.972 49 L CA -0.565 54.294 54.840 0.031 0.000 0.831 49 L CB 2.056 44.107 42.059 -0.013 0.000 1.273 49 L HN 0.515 nan 8.230 nan 0.000 0.405 50 N N 2.821 121.617 118.700 0.160 0.000 2.576 50 N HA 0.412 5.152 4.740 -0.000 0.000 0.269 50 N C -1.778 173.853 175.510 0.200 0.000 1.058 50 N CA -0.180 53.041 53.050 0.285 0.000 0.860 50 N CB 2.082 40.798 38.487 0.381 0.000 1.249 50 N HN 0.253 nan 8.380 nan 0.000 0.525 51 V N 2.262 122.292 119.914 0.194 0.000 2.305 51 V HA 0.486 4.605 4.120 -0.000 0.000 0.275 51 V C 1.036 177.231 176.094 0.167 0.000 1.020 51 V CA -0.186 62.203 62.300 0.149 0.000 0.811 51 V CB 0.854 32.745 31.823 0.113 0.000 1.031 51 V HN 0.839 nan 8.190 nan 0.000 0.439 52 G N 3.842 112.740 108.800 0.163 0.000 2.221 52 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.265 52 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.265 52 G C 0.946 175.983 174.900 0.229 0.000 1.041 52 G CA 0.484 45.696 45.100 0.185 0.000 0.807 52 G HN 1.104 nan 8.290 nan 0.000 0.502 53 G N -0.659 108.268 108.800 0.211 0.000 2.551 53 G HA2 0.102 4.062 3.960 -0.000 0.000 0.216 53 G HA3 0.102 4.062 3.960 -0.000 0.000 0.216 53 G C 1.024 176.008 174.900 0.140 0.000 1.137 53 G CA 1.123 46.350 45.100 0.211 0.000 0.798 53 G HN 0.488 nan 8.290 nan 0.000 0.536 54 D N 0.298 120.767 120.400 0.113 0.000 2.340 54 D HA 0.051 4.691 4.640 -0.000 0.000 0.220 54 D C 0.836 177.191 176.300 0.092 0.000 1.039 54 D CA 0.203 54.242 54.000 0.065 0.000 0.866 54 D CB 0.396 41.217 40.800 0.034 0.000 0.913 54 D HN 0.387 nan 8.370 nan 0.000 0.523 55 Q N 0.685 120.578 119.800 0.156 0.000 2.299 55 Q HA 0.270 4.610 4.340 -0.000 0.000 0.246 55 Q C -0.178 175.890 176.000 0.114 0.000 0.935 55 Q CA -0.295 55.562 55.803 0.090 0.000 0.887 55 Q CB 2.705 31.476 28.738 0.055 0.000 1.223 55 Q HN -0.077 nan 8.270 nan 0.000 0.439 56 V N 3.371 123.247 119.914 -0.064 0.000 2.546 56 V HA 0.425 4.544 4.120 -0.000 0.000 0.284 56 V C -1.268 174.692 176.094 -0.224 0.000 1.050 56 V CA 0.011 62.297 62.300 -0.022 0.000 0.981 56 V CB 0.107 31.912 31.823 -0.029 0.000 0.990 56 V HN 0.555 nan 8.190 nan 0.000 0.474 57 F N 5.334 125.295 119.950 0.018 0.000 2.576 57 F HA 0.596 5.123 4.527 0.001 0.000 0.313 57 F C -2.221 173.590 175.800 0.019 0.000 1.078 57 F CA -2.442 55.570 58.000 0.020 0.000 0.921 57 F CB 2.019 41.032 39.000 0.021 0.000 1.232 57 F HN 0.346 nan 8.300 nan 0.000 0.459 58 P HA 0.014 nan 4.420 nan 0.000 0.261 58 P C -0.037 177.348 177.300 0.142 0.000 1.183 58 P CA 0.483 63.664 63.100 0.136 0.000 0.761 58 P CB 0.706 32.473 31.700 0.113 0.000 0.785 59 A N 4.653 127.532 122.820 0.098 0.000 2.015 59 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 59 A C 1.252 178.866 177.584 0.051 0.000 1.163 59 A CA 1.465 53.544 52.037 0.070 0.000 0.646 59 A CB -1.160 17.868 19.000 0.045 0.000 0.806 59 A HN 0.714 nan 8.150 nan 0.000 0.448 60 A N -1.585 121.267 122.820 0.053 0.000 5.813 60 A HA -0.249 4.071 4.320 -0.000 0.000 0.291 60 A C 1.477 179.079 177.584 0.030 0.000 1.970 60 A CA 1.292 53.351 52.037 0.037 0.000 0.717 60 A CB -1.836 17.180 19.000 0.026 0.000 1.222 60 A HN 0.977 nan 8.150 nan 0.000 0.377 61 S N 0.244 115.956 115.700 0.020 0.000 2.555 61 S HA 0.008 4.478 4.470 -0.000 0.000 0.230 61 S C 1.902 176.517 174.600 0.026 0.000 0.978 61 S CA 1.774 59.985 58.200 0.017 0.000 0.934 61 S CB -0.794 62.408 63.200 0.004 0.000 0.766 61 S HN 1.603 nan 8.310 nan 0.000 0.533 62 T N 0.137 114.708 114.554 0.029 0.000 2.897 62 T HA -0.048 4.301 4.350 -0.000 0.000 0.271 62 T C 1.569 176.310 174.700 0.068 0.000 1.084 62 T CA 0.682 62.813 62.100 0.051 0.000 1.123 62 T CB -0.506 68.385 68.868 0.039 0.000 0.865 62 T HN 0.327 nan 8.240 nan 0.000 0.496 63 I N 1.091 121.681 120.570 0.033 0.000 2.567 63 I HA -0.030 4.139 4.170 -0.000 0.000 0.257 63 I C 2.223 178.356 176.117 0.025 0.000 1.184 63 I CA 1.171 62.471 61.300 -0.000 0.000 1.451 63 I CB -0.188 37.825 38.000 0.022 0.000 1.089 63 I HN 0.175 nan 8.210 nan 0.000 0.441 64 K N -0.567 119.869 120.400 0.061 0.000 2.283 64 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 64 K C 1.931 178.610 176.600 0.132 0.000 1.048 64 K CA 1.281 57.613 56.287 0.076 0.000 0.948 64 K CB -0.339 32.189 32.500 0.047 0.000 0.742 64 K HN 0.316 nan 8.250 nan 0.000 0.458 65 F N 2.644 122.590 119.950 -0.006 0.000 2.039 65 F HA -0.040 4.487 4.527 0.000 0.000 0.294 65 F C -1.278 174.542 175.800 0.033 0.000 1.130 65 F CA 0.347 58.349 58.000 0.002 0.000 1.189 65 F CB -1.397 37.584 39.000 -0.030 0.000 0.983 65 F HN -0.103 nan 8.300 nan 0.000 0.471 66 P HA -0.211 nan 4.420 nan 0.000 0.217 66 P C 2.127 179.473 177.300 0.077 0.000 1.151 66 P CA 2.264 65.084 63.100 -0.467 0.000 0.849 66 P CB -0.212 31.034 31.700 -0.757 0.000 0.787 67 I N -1.818 118.839 120.570 0.145 0.000 2.252 67 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 67 I C 2.244 178.505 176.117 0.241 0.000 1.102 67 I CA 0.938 62.398 61.300 0.268 0.000 1.385 67 I CB -0.635 37.477 38.000 0.187 0.000 1.064 67 I HN -0.072 nan 8.210 nan 0.000 0.414 68 L N 0.544 121.884 121.223 0.195 0.000 2.042 68 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 68 L C 2.422 179.536 176.870 0.407 0.000 1.076 68 L CA 1.755 56.756 54.840 0.269 0.000 0.749 68 L CB -0.395 41.843 42.059 0.299 0.000 0.893 68 L HN -0.014 nan 8.230 nan 0.000 0.432 69 V N -0.125 119.951 119.914 0.271 0.000 2.295 69 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 69 V C 2.777 179.103 176.094 0.386 0.000 1.049 69 V CA 1.690 64.121 62.300 0.219 0.000 1.024 69 V CB -1.481 30.225 31.823 -0.195 0.000 0.648 69 V HN 0.607 nan 8.190 nan 0.000 0.447 70 A N -0.336 122.802 122.820 0.530 0.000 1.902 70 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 70 A C 2.115 179.867 177.584 0.280 0.000 1.181 70 A CA 2.077 54.401 52.037 0.477 0.000 0.623 70 A CB -0.744 18.470 19.000 0.356 0.000 0.818 70 A HN 0.544 nan 8.150 nan 0.000 0.443 71 F N -0.315 119.694 119.950 0.100 0.000 2.069 71 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 71 F C 1.863 177.599 175.800 -0.106 0.000 1.113 71 F CA 1.918 59.879 58.000 -0.065 0.000 1.214 71 F CB -0.444 38.437 39.000 -0.198 0.000 0.978 71 F HN 0.203 nan 8.300 nan 0.000 0.474 72 F N 0.858 120.857 119.950 0.082 0.000 2.234 72 F HA -0.065 4.461 4.527 -0.000 0.000 0.299 72 F C 2.491 178.260 175.800 -0.052 0.000 1.087 72 F CA 1.631 59.601 58.000 -0.050 0.000 1.340 72 F CB -0.868 38.191 39.000 0.098 0.000 1.031 72 F HN -0.052 nan 8.300 nan 0.000 0.500 73 K N 0.602 121.124 120.400 0.204 0.000 2.063 73 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 73 K C 2.267 178.897 176.600 0.051 0.000 1.048 73 K CA 1.342 57.725 56.287 0.159 0.000 0.928 73 K CB -0.309 32.357 32.500 0.276 0.000 0.713 73 K HN 0.179 nan 8.250 nan 0.000 0.442 74 A N 0.651 123.457 122.820 -0.022 0.000 1.902 74 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 74 A C 2.244 179.736 177.584 -0.152 0.000 1.181 74 A CA 1.725 53.705 52.037 -0.095 0.000 0.623 74 A CB -0.685 18.237 19.000 -0.130 0.000 0.818 74 A HN 0.185 nan 8.150 nan 0.000 0.443 75 V N 0.713 120.466 119.914 -0.267 0.000 2.287 75 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 75 V C 2.161 178.217 176.094 -0.063 0.000 1.053 75 V CA 2.346 64.514 62.300 -0.220 0.000 1.027 75 V CB -0.843 30.797 31.823 -0.306 0.000 0.646 75 V HN 0.498 nan 8.190 nan 0.000 0.447 76 D N -0.092 120.307 120.400 -0.003 0.000 2.178 76 D HA -0.145 4.494 4.640 -0.000 0.000 0.201 76 D C 2.059 178.364 176.300 0.009 0.000 0.980 76 D CA 1.173 55.188 54.000 0.025 0.000 0.842 76 D CB -0.133 40.698 40.800 0.051 0.000 0.948 76 D HN 0.577 nan 8.370 nan 0.000 0.472 77 E N -0.757 119.442 120.200 -0.002 0.000 2.479 77 E HA 0.229 4.579 4.350 -0.000 0.000 0.193 77 E C 1.065 177.655 176.600 -0.016 0.000 1.049 77 E CA 0.249 56.647 56.400 -0.003 0.000 0.870 77 E CB 0.551 30.252 29.700 0.003 0.000 0.944 77 E HN 0.246 nan 8.360 nan 0.000 0.492 78 G N 1.885 110.668 108.800 -0.029 0.000 2.159 78 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.256 78 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.256 78 G C 0.944 175.820 174.900 -0.039 0.000 0.977 78 G CA 0.462 45.544 45.100 -0.030 0.000 0.652 78 G HN 0.251 nan 8.290 nan 0.000 0.531 79 R N -0.975 119.494 120.500 -0.052 0.000 2.140 79 R HA 0.348 4.687 4.340 -0.000 0.000 0.213 79 R C 0.782 177.046 176.300 -0.060 0.000 1.059 79 R CA 1.188 57.259 56.100 -0.048 0.000 1.000 79 R CB 0.415 30.688 30.300 -0.046 0.000 0.910 79 R HN 0.352 nan 8.270 nan 0.000 0.455 80 V N 0.898 120.751 119.914 -0.103 0.000 2.769 80 V HA 0.268 4.387 4.120 -0.000 0.000 0.312 80 V C 0.141 176.157 176.094 -0.129 0.000 1.061 80 V CA -0.908 61.321 62.300 -0.119 0.000 0.931 80 V CB 1.938 33.634 31.823 -0.212 0.000 1.010 80 V HN 0.260 nan 8.190 nan 0.000 0.433 81 T N 0.805 115.317 114.554 -0.069 0.000 2.945 81 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 81 T C 0.635 175.332 174.700 -0.004 0.000 1.025 81 T CA -0.627 61.447 62.100 -0.044 0.000 1.039 81 T CB 1.414 70.278 68.868 -0.007 0.000 1.068 81 T HN 0.166 nan 8.240 nan 0.000 0.497 82 L N 0.933 122.172 121.223 0.028 0.000 2.141 82 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 82 L C 2.556 179.495 176.870 0.115 0.000 1.094 82 L CA 1.666 56.574 54.840 0.114 0.000 0.763 82 L CB -1.345 40.789 42.059 0.125 0.000 0.908 82 L HN 0.724 nan 8.230 nan 0.000 0.437 83 Q N -0.681 119.163 119.800 0.075 0.000 2.402 83 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 83 Q C 0.532 176.565 176.000 0.056 0.000 0.919 83 Q CA -0.030 55.810 55.803 0.063 0.000 0.923 83 Q CB -0.006 28.759 28.738 0.045 0.000 1.048 83 Q HN 0.596 nan 8.270 nan 0.000 0.515 84 E N 1.022 121.256 120.200 0.055 0.000 2.418 84 E HA 0.061 4.411 4.350 -0.000 0.000 0.261 84 E C -0.450 176.183 176.600 0.056 0.000 1.070 84 E CA -0.269 56.158 56.400 0.046 0.000 0.931 84 E CB 0.646 30.369 29.700 0.038 0.000 0.954 84 E HN -0.104 nan 8.360 nan 0.000 0.439 85 R N 2.930 123.452 120.500 0.038 0.000 2.221 85 R HA 0.328 4.668 4.340 -0.000 0.000 0.327 85 R C -0.463 175.863 176.300 0.042 0.000 1.033 85 R CA -0.506 55.614 56.100 0.032 0.000 0.887 85 R CB 0.515 30.816 30.300 0.000 0.000 1.057 85 R HN 0.554 nan 8.270 nan 0.000 0.455 86 L N 2.430 123.696 121.223 0.071 0.000 2.307 86 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 86 L C 0.371 177.295 176.870 0.090 0.000 1.023 86 L CA -0.634 54.252 54.840 0.077 0.000 0.810 86 L CB 1.825 43.935 42.059 0.086 0.000 1.231 86 L HN 0.414 nan 8.230 nan 0.000 0.423 87 T N 3.649 118.238 114.554 0.058 0.000 2.771 87 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 87 T C 0.318 175.065 174.700 0.078 0.000 0.954 87 T CA -0.283 61.847 62.100 0.050 0.000 1.045 87 T CB 1.015 69.894 68.868 0.019 0.000 0.917 87 T HN 0.510 nan 8.240 nan 0.000 0.484 88 M N 5.225 124.897 119.600 0.121 0.000 3.254 88 M HA 0.128 4.608 4.480 -0.000 0.000 0.257 88 M C 0.261 176.594 176.300 0.055 0.000 1.490 88 M CA -0.213 55.152 55.300 0.109 0.000 1.620 88 M CB -0.386 32.326 32.600 0.187 0.000 1.157 88 M HN 0.424 nan 8.290 nan 0.000 0.541 89 R N 3.061 123.581 120.500 0.033 0.000 2.694 89 R HA 0.119 4.459 4.340 -0.000 0.000 0.268 89 R C -1.789 174.517 176.300 0.011 0.000 1.061 89 R CA -1.395 54.716 56.100 0.018 0.000 1.133 89 R CB -0.214 30.093 30.300 0.012 0.000 1.020 89 R HN 0.363 nan 8.270 nan 0.000 0.475 90 P HA -0.230 nan 4.420 nan 0.000 0.216 90 P C 0.527 177.826 177.300 -0.003 0.000 1.150 90 P CA 1.459 64.560 63.100 0.002 0.000 0.843 90 P CB 0.029 31.730 31.700 0.003 0.000 0.787 91 D N -0.682 119.717 120.400 -0.001 0.000 2.310 91 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 91 D C 1.555 177.851 176.300 -0.006 0.000 0.965 91 D CA 0.896 54.894 54.000 -0.004 0.000 0.879 91 D CB -0.508 40.290 40.800 -0.002 0.000 0.921 91 D HN 0.264 nan 8.370 nan 0.000 0.510 92 L N 0.224 121.443 121.223 -0.007 0.000 2.513 92 L HA 0.246 4.585 4.340 -0.000 0.000 0.222 92 L C 1.234 178.090 176.870 -0.024 0.000 1.096 92 L CA -0.175 54.658 54.840 -0.012 0.000 0.857 92 L CB 0.163 42.219 42.059 -0.006 0.000 1.026 92 L HN -0.141 nan 8.230 nan 0.000 0.469 93 I N 1.208 121.762 120.570 -0.027 0.000 2.618 93 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 93 I C 0.391 176.477 176.117 -0.053 0.000 1.146 93 I CA 0.143 61.414 61.300 -0.048 0.000 1.425 93 I CB 0.609 38.582 38.000 -0.045 0.000 1.383 93 I HN 0.049 nan 8.210 nan 0.000 0.562 94 A N 8.674 131.449 122.820 -0.075 0.000 2.539 94 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 94 A C -2.633 174.899 177.584 -0.087 0.000 1.073 94 A CA -1.288 50.712 52.037 -0.062 0.000 0.700 94 A CB 1.741 20.714 19.000 -0.045 0.000 1.296 94 A HN 0.445 nan 8.150 nan 0.000 0.405 95 P HA 0.395 nan 4.420 nan 0.000 0.323 95 P C -0.241 177.037 177.300 -0.037 0.000 1.309 95 P CA 0.251 63.319 63.100 -0.052 0.000 0.739 95 P CB 0.292 31.984 31.700 -0.013 0.000 1.454 96 E N -2.604 117.595 120.200 -0.001 0.000 3.395 96 E HA -0.243 4.107 4.350 -0.000 0.000 0.254 96 E C 0.318 176.924 176.600 0.009 0.000 1.446 96 E CA 1.310 57.722 56.400 0.019 0.000 2.083 96 E CB -2.107 27.606 29.700 0.020 0.000 2.051 96 E HN 0.728 nan 8.360 nan 0.000 0.502 97 A N 0.873 123.698 122.820 0.008 0.000 2.531 97 A HA 0.444 4.764 4.320 -0.000 0.000 0.236 97 A C 0.814 178.384 177.584 -0.023 0.000 1.062 97 A CA 1.558 53.598 52.037 0.005 0.000 0.760 97 A CB -0.060 18.939 19.000 -0.001 0.000 0.995 97 A HN 1.541 nan 8.150 nan 0.000 0.501 98 G N 0.253 109.046 108.800 -0.011 0.000 2.402 98 G HA2 0.366 4.325 3.960 -0.000 0.000 0.666 98 G HA3 0.366 4.325 3.960 -0.000 0.000 0.666 98 G C 0.060 174.944 174.900 -0.026 0.000 1.402 98 G CA 0.443 45.514 45.100 -0.048 0.000 0.920 98 G HN 1.764 nan 8.290 nan 0.000 0.651 99 T N -0.616 113.925 114.554 -0.023 0.000 2.990 99 T HA 0.252 4.601 4.350 -0.000 0.000 0.250 99 T C 2.421 177.101 174.700 -0.034 0.000 1.041 99 T CA 0.819 62.968 62.100 0.083 0.000 1.010 99 T CB 0.023 68.947 68.868 0.094 0.000 1.003 99 T HN 0.444 nan 8.240 nan 0.000 0.499 100 L N 1.775 122.902 121.223 -0.160 0.000 2.127 100 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 100 L C 3.142 179.904 176.870 -0.180 0.000 1.089 100 L CA 1.871 56.584 54.840 -0.212 0.000 0.757 100 L CB -0.711 41.166 42.059 -0.302 0.000 0.899 100 L HN 0.510 nan 8.230 nan 0.000 0.434 101 Q N -0.578 119.032 119.800 -0.316 0.000 2.248 101 Q HA -0.242 4.098 4.340 -0.000 0.000 0.208 101 Q C 1.337 177.110 176.000 -0.379 0.000 0.984 101 Q CA 1.860 57.419 55.803 -0.406 0.000 0.875 101 Q CB -0.501 27.883 28.738 -0.590 0.000 0.910 101 Q HN 0.500 nan 8.270 nan 0.000 0.433 102 Y N 0.787 121.088 120.300 0.001 0.000 2.466 102 Y HA 0.216 4.766 4.550 0.001 0.000 0.272 102 Y C 0.815 176.732 175.900 0.028 0.000 1.169 102 Y CA -0.277 57.830 58.100 0.012 0.000 1.285 102 Y CB 0.205 38.669 38.460 0.006 0.000 1.078 102 Y HN 0.062 nan 8.280 nan 0.000 0.523 103 Q N 0.874 120.750 119.800 0.127 0.000 2.237 103 Q HA 0.135 4.474 4.340 -0.000 0.000 0.219 103 Q C -0.024 176.044 176.000 0.112 0.000 0.999 103 Q CA -0.697 55.192 55.803 0.142 0.000 0.959 103 Q CB 0.869 29.734 28.738 0.212 0.000 1.173 103 Q HN 0.167 nan 8.270 nan 0.000 0.527 104 K N 1.812 122.275 120.400 0.106 0.000 2.416 104 K HA 0.123 4.443 4.320 -0.000 0.000 0.283 104 K C -2.234 174.406 176.600 0.066 0.000 1.037 104 K CA -1.284 55.044 56.287 0.069 0.000 0.995 104 K CB 0.097 32.625 32.500 0.045 0.000 0.938 104 K HN 0.160 nan 8.250 nan 0.000 0.475 105 P HA -0.042 nan 4.420 nan 0.000 0.264 105 P C -0.808 176.511 177.300 0.032 0.000 1.183 105 P CA 0.374 63.497 63.100 0.038 0.000 0.763 105 P CB 0.398 32.113 31.700 0.024 0.000 0.807 106 N N -1.475 117.247 118.700 0.036 0.000 2.909 106 N HA -0.135 4.604 4.740 -0.000 0.000 0.242 106 N C -0.180 175.328 175.510 -0.004 0.000 0.975 106 N CA 1.267 54.329 53.050 0.020 0.000 0.921 106 N CB -1.830 36.661 38.487 0.007 0.000 1.112 106 N HN 0.607 nan 8.380 nan 0.000 0.581 107 S N -0.055 115.647 115.700 0.003 0.000 2.584 107 S HA 0.347 4.817 4.470 -0.000 0.000 0.270 107 S C 0.270 174.724 174.600 -0.244 0.000 1.346 107 S CA -0.212 57.919 58.200 -0.116 0.000 1.018 107 S CB 1.703 64.850 63.200 -0.088 0.000 0.899 107 S HN 0.204 nan 8.310 nan 0.000 0.542 108 Q N 0.607 120.098 119.800 -0.515 0.000 2.342 108 Q HA 0.584 4.923 4.340 -0.000 0.000 0.267 108 Q C -1.709 173.810 176.000 -0.802 0.000 1.038 108 Q CA -0.542 54.997 55.803 -0.440 0.000 0.832 108 Q CB 1.819 30.431 28.738 -0.210 0.000 1.323 108 Q HN 0.784 nan 8.270 nan 0.000 0.448 109 Y N -0.659 119.642 120.300 0.001 0.000 2.562 109 Y HA 0.545 5.094 4.550 -0.001 0.000 0.345 109 Y C -0.256 175.647 175.900 0.005 0.000 1.045 109 Y CA -1.259 56.842 58.100 0.000 0.000 1.028 109 Y CB 1.593 40.047 38.460 -0.009 0.000 1.297 109 Y HN 0.700 nan 8.280 nan 0.000 0.463 110 A N 1.104 124.022 122.820 0.163 0.000 2.511 110 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 110 A C 1.363 179.011 177.584 0.106 0.000 1.069 110 A CA 0.341 52.444 52.037 0.110 0.000 0.763 110 A CB -0.087 18.969 19.000 0.093 0.000 1.001 110 A HN 1.150 nan 8.150 nan 0.000 0.498 111 A N 2.384 125.272 122.820 0.113 0.000 1.903 111 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 111 A C 1.991 179.591 177.584 0.028 0.000 1.191 111 A CA 2.132 54.246 52.037 0.128 0.000 0.638 111 A CB -0.694 18.470 19.000 0.273 0.000 0.823 111 A HN 1.443 nan 8.150 nan 0.000 0.451 112 L N -0.101 121.198 121.223 0.125 0.000 2.046 112 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 112 L C 2.227 179.075 176.870 -0.036 0.000 1.077 112 L CA 2.684 57.565 54.840 0.068 0.000 0.747 112 L CB -0.758 41.401 42.059 0.167 0.000 0.896 112 L HN 0.606 nan 8.230 nan 0.000 0.432 113 E N -0.962 119.241 120.200 0.005 0.000 2.058 113 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 113 E C 2.081 178.630 176.600 -0.085 0.000 0.997 113 E CA 1.811 58.206 56.400 -0.008 0.000 0.801 113 E CB -0.030 29.701 29.700 0.053 0.000 0.746 113 E HN 0.429 nan 8.360 nan 0.000 0.450 114 V N 1.028 120.875 119.914 -0.111 0.000 2.343 114 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 114 V C 2.391 178.333 176.094 -0.253 0.000 1.051 114 V CA 1.799 63.994 62.300 -0.175 0.000 1.036 114 V CB -0.723 31.021 31.823 -0.132 0.000 0.654 114 V HN 0.399 nan 8.190 nan 0.000 0.451 115 A N -0.423 122.145 122.820 -0.421 0.000 1.902 115 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 115 A C 2.243 179.673 177.584 -0.258 0.000 1.181 115 A CA 2.003 53.704 52.037 -0.560 0.000 0.623 115 A CB -0.483 17.742 19.000 -1.292 0.000 0.818 115 A HN 0.621 nan 8.150 nan 0.000 0.443 116 E N -0.039 120.063 120.200 -0.163 0.000 2.023 116 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 116 E C 1.937 178.495 176.600 -0.070 0.000 1.003 116 E CA 1.348 57.712 56.400 -0.059 0.000 0.809 116 E CB -0.275 29.414 29.700 -0.018 0.000 0.755 116 E HN 0.589 nan 8.360 nan 0.000 0.449 117 L N 0.597 121.764 121.223 -0.093 0.000 2.043 117 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 117 L C 2.855 179.672 176.870 -0.088 0.000 1.075 117 L CA 1.569 56.354 54.840 -0.093 0.000 0.752 117 L CB -0.533 41.450 42.059 -0.127 0.000 0.891 117 L HN 0.434 nan 8.230 nan 0.000 0.432 118 M N -0.596 118.941 119.600 -0.104 0.000 2.195 118 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 118 M C 1.938 178.206 176.300 -0.052 0.000 1.066 118 M CA 1.872 57.123 55.300 -0.082 0.000 1.089 118 M CB 0.100 32.641 32.600 -0.098 0.000 1.377 118 M HN 0.141 nan 8.290 nan 0.000 0.411 119 I N -0.194 120.347 120.570 -0.048 0.000 2.685 119 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 119 I C 2.643 178.724 176.117 -0.059 0.000 1.102 119 I CA 1.704 62.981 61.300 -0.038 0.000 1.442 119 I CB -1.602 36.393 38.000 -0.009 0.000 1.194 119 I HN 0.424 nan 8.210 nan 0.000 0.448 120 T N 0.785 115.309 114.554 -0.051 0.000 2.746 120 T HA -0.123 4.226 4.350 -0.000 0.000 0.267 120 T C 1.489 176.161 174.700 -0.047 0.000 1.039 120 T CA 1.430 63.499 62.100 -0.050 0.000 1.142 120 T CB -0.652 68.196 68.868 -0.033 0.000 0.866 120 T HN 0.486 nan 8.240 nan 0.000 0.444 121 I N -2.842 117.703 120.570 -0.042 0.000 3.936 121 I HA 0.585 4.754 4.170 -0.000 0.000 0.330 121 I C 0.807 176.904 176.117 -0.033 0.000 1.509 121 I CA -0.502 60.780 61.300 -0.031 0.000 1.126 121 I CB 0.239 38.225 38.000 -0.022 0.000 1.115 121 I HN 0.157 nan 8.210 nan 0.000 0.424 122 S N 2.021 117.697 115.700 -0.040 0.000 3.533 122 S HA -0.226 4.244 4.470 -0.000 0.000 0.347 122 S C 0.435 175.013 174.600 -0.038 0.000 1.101 122 S CA 1.030 59.209 58.200 -0.035 0.000 1.009 122 S CB -1.706 61.478 63.200 -0.026 0.000 0.916 122 S HN 0.828 nan 8.310 nan 0.000 0.496 123 D N 0.989 121.357 120.400 -0.053 0.000 2.520 123 D HA 0.028 4.668 4.640 -0.000 0.000 0.243 123 D C 1.292 177.552 176.300 -0.068 0.000 1.160 123 D CA 0.188 54.147 54.000 -0.069 0.000 0.877 123 D CB 0.275 41.017 40.800 -0.098 0.000 1.150 123 D HN 0.428 nan 8.370 nan 0.000 0.494 124 N N 2.232 120.893 118.700 -0.064 0.000 2.250 124 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 124 N C 1.522 176.996 175.510 -0.059 0.000 1.017 124 N CA 0.798 53.818 53.050 -0.050 0.000 0.866 124 N CB 0.024 38.488 38.487 -0.039 0.000 0.985 124 N HN 0.433 nan 8.380 nan 0.000 0.429 125 T N 1.518 116.021 114.554 -0.085 0.000 2.684 125 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 125 T C 2.028 176.677 174.700 -0.084 0.000 1.036 125 T CA 1.507 63.555 62.100 -0.087 0.000 1.148 125 T CB -0.336 68.460 68.868 -0.120 0.000 0.863 125 T HN 0.309 nan 8.240 nan 0.000 0.436 126 A N 1.340 124.095 122.820 -0.108 0.000 1.940 126 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 126 A C 2.561 180.092 177.584 -0.088 0.000 1.176 126 A CA 2.148 54.115 52.037 -0.116 0.000 0.631 126 A CB -1.277 17.636 19.000 -0.145 0.000 0.814 126 A HN 0.505 nan 8.150 nan 0.000 0.446 127 T N 0.837 115.351 114.554 -0.067 0.000 2.708 127 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 127 T C 1.798 176.485 174.700 -0.022 0.000 1.037 127 T CA 1.502 63.578 62.100 -0.039 0.000 1.146 127 T CB -0.440 68.418 68.868 -0.017 0.000 0.865 127 T HN 0.506 nan 8.240 nan 0.000 0.435 128 N N 1.119 119.805 118.700 -0.024 0.000 2.166 128 N HA 0.024 4.764 4.740 -0.000 0.000 0.186 128 N C 1.818 177.321 175.510 -0.012 0.000 1.019 128 N CA 1.057 54.099 53.050 -0.014 0.000 0.856 128 N CB -0.374 38.102 38.487 -0.017 0.000 0.993 128 N HN 0.442 nan 8.380 nan 0.000 0.426 129 M N -0.117 119.470 119.600 -0.021 0.000 2.132 129 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 129 M C 1.608 177.906 176.300 -0.004 0.000 1.065 129 M CA 0.987 56.281 55.300 -0.010 0.000 1.122 129 M CB -0.072 32.520 32.600 -0.014 0.000 1.365 129 M HN 0.034 nan 8.290 nan 0.000 0.411 130 I N 0.533 121.089 120.570 -0.023 0.000 2.202 130 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 130 I C 2.383 178.520 176.117 0.033 0.000 1.091 130 I CA 1.681 62.979 61.300 -0.003 0.000 1.368 130 I CB -1.010 36.951 38.000 -0.066 0.000 1.058 130 I HN 0.301 nan 8.210 nan 0.000 0.410 131 I N 1.073 121.656 120.570 0.023 0.000 2.194 131 I HA -0.366 3.804 4.170 -0.000 0.000 0.246 131 I C 2.316 178.437 176.117 0.007 0.000 1.093 131 I CA 2.038 63.351 61.300 0.021 0.000 1.355 131 I CB -0.471 37.541 38.000 0.020 0.000 1.046 131 I HN 0.265 nan 8.210 nan 0.000 0.413 132 D N 0.611 121.014 120.400 0.006 0.000 2.097 132 D HA -0.247 4.393 4.640 -0.000 0.000 0.195 132 D C 2.258 178.562 176.300 0.007 0.000 0.989 132 D CA 1.221 55.222 54.000 0.002 0.000 0.827 132 D CB 0.012 40.814 40.800 0.004 0.000 0.966 132 D HN -0.029 nan 8.370 nan 0.000 0.456 133 R N 0.079 120.593 120.500 0.023 0.000 2.120 133 R HA 0.062 4.402 4.340 -0.000 0.000 0.234 133 R C 1.765 178.081 176.300 0.027 0.000 1.123 133 R CA 1.024 57.145 56.100 0.034 0.000 0.975 133 R CB -0.520 29.820 30.300 0.066 0.000 0.866 133 R HN 0.309 nan 8.270 nan 0.000 0.446 134 L N -0.848 120.392 121.223 0.028 0.000 2.627 134 L HA 0.253 4.593 4.340 -0.000 0.000 0.233 134 L C 0.976 177.826 176.870 -0.034 0.000 1.144 134 L CA 0.572 55.416 54.840 0.007 0.000 0.892 134 L CB 0.009 42.086 42.059 0.030 0.000 1.039 134 L HN 0.614 nan 8.230 nan 0.000 0.442 135 G N -0.675 108.107 108.800 -0.031 0.000 2.179 135 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.220 135 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.220 135 G C 0.536 175.403 174.900 -0.056 0.000 0.990 135 G CA -0.226 44.846 45.100 -0.047 0.000 0.646 135 G HN 0.828 nan 8.290 nan 0.000 0.517 136 G N -1.503 107.266 108.800 -0.053 0.000 2.541 136 G HA2 0.433 4.393 3.960 -0.000 0.000 0.686 136 G HA3 0.433 4.393 3.960 -0.000 0.000 0.686 136 G C 0.955 175.810 174.900 -0.075 0.000 1.286 136 G CA 0.836 45.906 45.100 -0.050 0.000 0.894 136 G HN 1.825 nan 8.290 nan 0.000 0.575 137 A N -0.219 122.567 122.820 -0.056 0.000 1.908 137 A HA 0.259 4.579 4.320 -0.000 0.000 0.218 137 A C 2.954 180.471 177.584 -0.112 0.000 1.181 137 A CA 3.723 55.723 52.037 -0.062 0.000 0.627 137 A CB -0.961 18.027 19.000 -0.020 0.000 0.818 137 A HN 2.484 nan 8.150 nan 0.000 0.445 138 A N -0.490 122.272 122.820 -0.098 0.000 1.898 138 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 138 A C 1.963 179.445 177.584 -0.170 0.000 1.181 138 A CA 2.055 54.025 52.037 -0.113 0.000 0.620 138 A CB -0.460 18.493 19.000 -0.078 0.000 0.819 138 A HN 0.543 nan 8.150 nan 0.000 0.442 139 E N 0.399 120.498 120.200 -0.168 0.000 2.077 139 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 139 E C 1.800 178.200 176.600 -0.333 0.000 0.989 139 E CA 1.374 57.652 56.400 -0.204 0.000 0.800 139 E CB -0.417 29.193 29.700 -0.151 0.000 0.746 139 E HN 0.597 nan 8.360 nan 0.000 0.452 140 L N 0.345 121.328 121.223 -0.400 0.000 2.056 140 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 140 L C 2.082 178.233 176.870 -1.198 0.000 1.078 140 L CA 1.077 55.460 54.840 -0.762 0.000 0.749 140 L CB -0.572 41.123 42.059 -0.606 0.000 0.901 140 L HN 0.172 nan 8.230 nan 0.000 0.433 141 N N 0.004 118.297 118.700 -0.679 0.000 2.149 141 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 141 N C 1.830 177.140 175.510 -0.334 0.000 1.019 141 N CA 1.186 53.989 53.050 -0.411 0.000 0.857 141 N CB -0.271 38.133 38.487 -0.137 0.000 0.997 141 N HN 0.306 nan 8.380 nan 0.000 0.426 142 Q N 1.063 120.663 119.800 -0.333 0.000 2.079 142 Q HA -0.136 4.203 4.340 -0.000 0.000 0.200 142 Q C 1.958 177.745 176.000 -0.354 0.000 0.974 142 Q CA 1.498 57.144 55.803 -0.262 0.000 0.840 142 Q CB -0.406 28.203 28.738 -0.217 0.000 0.898 142 Q HN 0.237 nan 8.270 nan 0.000 0.430 143 Q N -0.641 118.830 119.800 -0.548 0.000 2.135 143 Q HA -0.130 4.209 4.340 -0.000 0.000 0.204 143 Q C 1.502 177.010 176.000 -0.819 0.000 0.981 143 Q CA 1.850 57.183 55.803 -0.783 0.000 0.856 143 Q CB -0.436 27.739 28.738 -0.939 0.000 0.902 143 Q HN 0.466 nan 8.270 nan 0.000 0.425 144 F N 0.352 120.009 119.950 -0.489 0.000 2.146 144 F HA -0.103 4.423 4.527 -0.003 0.000 0.298 144 F C 2.318 178.056 175.800 -0.103 0.000 1.096 144 F CA 1.000 58.871 58.000 -0.215 0.000 1.275 144 F CB -1.026 37.939 39.000 -0.058 0.000 1.008 144 F HN 0.162 nan 8.300 nan 0.000 0.480 145 Q N 0.671 120.494 119.800 0.040 0.000 2.096 145 Q HA -0.209 4.130 4.340 -0.000 0.000 0.204 145 Q C 2.080 178.081 176.000 0.001 0.000 0.982 145 Q CA 1.506 57.322 55.803 0.021 0.000 0.850 145 Q CB -0.658 28.067 28.738 -0.020 0.000 0.901 145 Q HN 0.548 nan 8.270 nan 0.000 0.422 146 E N -0.780 119.361 120.200 -0.097 0.000 2.204 146 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 146 E C 1.321 177.964 176.600 0.071 0.000 0.990 146 E CA 0.495 56.848 56.400 -0.079 0.000 0.821 146 E CB 0.005 29.589 29.700 -0.195 0.000 0.750 146 E HN 0.424 nan 8.360 nan 0.000 0.477 147 W N -0.021 121.306 121.300 0.046 0.000 3.180 147 W HA 0.231 4.892 4.660 0.001 0.000 0.254 147 W C 1.273 177.801 176.519 0.015 0.000 1.318 147 W CA 0.914 58.280 57.345 0.034 0.000 1.608 147 W CB -0.109 29.382 29.460 0.050 0.000 1.124 147 W HN 0.185 nan 8.180 nan 0.000 0.694 148 G N 0.464 109.384 108.800 0.199 0.000 2.157 148 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 148 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 148 G C 0.148 175.105 174.900 0.095 0.000 0.979 148 G CA -0.195 44.971 45.100 0.111 0.000 0.650 148 G HN 0.184 nan 8.290 nan 0.000 0.529 149 L N 1.028 122.337 121.223 0.143 0.000 2.399 149 L HA 0.319 4.659 4.340 -0.000 0.000 0.257 149 L C 1.550 178.473 176.870 0.089 0.000 1.236 149 L CA -0.349 54.553 54.840 0.104 0.000 1.144 149 L CB -0.008 42.126 42.059 0.126 0.000 1.379 149 L HN 0.256 nan 8.230 nan 0.000 0.414 150 E N 0.610 120.842 120.200 0.054 0.000 2.160 150 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 150 E C 0.846 177.474 176.600 0.047 0.000 0.991 150 E CA 0.979 57.406 56.400 0.044 0.000 0.810 150 E CB 0.139 29.853 29.700 0.024 0.000 0.742 150 E HN 0.581 nan 8.360 nan 0.000 0.466 151 N N 0.172 118.899 118.700 0.045 0.000 2.235 151 N HA 0.052 4.792 4.740 -0.000 0.000 0.231 151 N C -0.869 174.673 175.510 0.054 0.000 1.177 151 N CA 0.223 53.301 53.050 0.047 0.000 0.874 151 N CB 1.433 39.947 38.487 0.044 0.000 1.097 151 N HN -0.091 nan 8.380 nan 0.000 0.518 152 T N 1.101 115.692 114.554 0.061 0.000 2.801 152 T HA 0.460 4.810 4.350 -0.000 0.000 0.306 152 T C -0.180 174.630 174.700 0.184 0.000 1.020 152 T CA -0.320 61.802 62.100 0.037 0.000 0.948 152 T CB 1.633 70.416 68.868 -0.140 0.000 0.962 152 T HN -0.263 nan 8.240 nan 0.000 0.465 153 V N 4.987 124.999 119.914 0.163 0.000 2.612 153 V HA 0.424 4.543 4.120 -0.000 0.000 0.301 153 V C -0.267 175.925 176.094 0.163 0.000 1.059 153 V CA -0.930 61.481 62.300 0.185 0.000 0.886 153 V CB 1.912 33.794 31.823 0.099 0.000 1.007 153 V HN 0.821 nan 8.190 nan 0.000 0.426 154 I N 4.618 125.304 120.570 0.193 0.000 2.363 154 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 154 I C 0.977 177.134 176.117 0.067 0.000 1.075 154 I CA 0.045 61.423 61.300 0.129 0.000 1.333 154 I CB 0.606 38.687 38.000 0.136 0.000 1.415 154 I HN 0.616 nan 8.210 nan 0.000 0.502 155 N N 4.377 123.109 118.700 0.054 0.000 2.482 155 N HA 0.137 4.877 4.740 -0.000 0.000 0.179 155 N C 0.113 175.639 175.510 0.025 0.000 1.039 155 N CA 0.603 53.673 53.050 0.034 0.000 0.884 155 N CB 0.334 38.840 38.487 0.032 0.000 1.113 155 N HN 0.542 nan 8.380 nan 0.000 0.440 156 N N 0.277 118.995 118.700 0.030 0.000 2.455 156 N HA 0.412 5.152 4.740 -0.000 0.000 0.278 156 N C -2.771 172.753 175.510 0.024 0.000 1.291 156 N CA -1.136 51.927 53.050 0.023 0.000 0.780 156 N CB 2.125 40.625 38.487 0.021 0.000 1.520 156 N HN -0.147 nan 8.380 nan 0.000 0.486 157 P HA 0.096 nan 4.420 nan 0.000 0.270 157 P C 0.031 177.340 177.300 0.015 0.000 1.223 157 P CA -0.280 62.828 63.100 0.014 0.000 0.785 157 P CB 0.673 32.376 31.700 0.005 0.000 0.923 158 L N 3.608 124.838 121.223 0.012 0.000 2.464 158 L HA 0.110 4.449 4.340 -0.000 0.000 0.264 158 L C -0.953 175.917 176.870 0.001 0.000 1.199 158 L CA -1.271 53.574 54.840 0.009 0.000 0.818 158 L CB 0.016 42.077 42.059 0.004 0.000 1.102 158 L HN 0.373 nan 8.230 nan 0.000 0.473 159 P HA -0.092 nan 4.420 nan 0.000 0.236 159 P C 0.181 177.495 177.300 0.023 0.000 1.177 159 P CA 0.337 63.444 63.100 0.011 0.000 0.773 159 P CB 0.128 31.835 31.700 0.012 0.000 0.878 160 D N -0.906 119.509 120.400 0.025 0.000 2.697 160 D HA -0.177 4.462 4.640 -0.000 0.000 0.235 160 D C 0.999 177.324 176.300 0.040 0.000 1.167 160 D CA 0.279 54.298 54.000 0.032 0.000 0.656 160 D CB -0.989 39.832 40.800 0.034 0.000 1.025 160 D HN -0.081 nan 8.370 nan 0.000 0.419 161 M N 0.060 119.686 119.600 0.044 0.000 2.279 161 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 161 M C 2.106 178.447 176.300 0.068 0.000 1.062 161 M CA 1.362 56.699 55.300 0.061 0.000 1.099 161 M CB -0.669 31.972 32.600 0.069 0.000 1.394 161 M HN 0.368 nan 8.290 nan 0.000 0.426 162 K N 0.135 120.567 120.400 0.053 0.000 2.283 162 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 162 K C 0.682 177.313 176.600 0.052 0.000 1.048 162 K CA 1.034 57.352 56.287 0.051 0.000 0.948 162 K CB -0.014 32.509 32.500 0.037 0.000 0.742 162 K HN 0.505 nan 8.250 nan 0.000 0.458 163 G N 1.205 110.037 108.800 0.052 0.000 2.248 163 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 163 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 163 G C 0.464 175.394 174.900 0.050 0.000 1.085 163 G CA 0.634 45.768 45.100 0.056 0.000 0.845 163 G HN 0.462 nan 8.290 nan 0.000 0.494 164 T N -2.688 111.892 114.554 0.043 0.000 3.014 164 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 164 T C 1.005 175.732 174.700 0.045 0.000 1.078 164 T CA 0.811 62.934 62.100 0.038 0.000 1.135 164 T CB 0.165 69.051 68.868 0.031 0.000 0.895 164 T HN 0.316 nan 8.240 nan 0.000 0.480 165 N N 2.309 121.040 118.700 0.051 0.000 2.513 165 N HA 0.304 5.044 4.740 -0.000 0.000 0.268 165 N C -0.458 175.091 175.510 0.065 0.000 1.180 165 N CA 0.265 53.352 53.050 0.061 0.000 0.948 165 N CB 1.313 39.838 38.487 0.063 0.000 1.083 165 N HN 0.333 nan 8.380 nan 0.000 0.455 166 T N -0.107 114.488 114.554 0.068 0.000 2.887 166 T HA 0.624 4.973 4.350 -0.000 0.000 0.288 166 T C -0.398 174.340 174.700 0.063 0.000 1.021 166 T CA -0.330 61.813 62.100 0.072 0.000 1.000 166 T CB 1.271 70.175 68.868 0.060 0.000 1.034 166 T HN 0.442 nan 8.240 nan 0.000 0.467 167 T N 1.014 115.619 114.554 0.084 0.000 2.671 167 T HA 0.726 5.076 4.350 -0.000 0.000 0.300 167 T C -1.501 173.276 174.700 0.128 0.000 1.238 167 T CA -0.339 61.799 62.100 0.064 0.000 1.020 167 T CB 1.215 70.097 68.868 0.022 0.000 1.503 167 T HN 0.943 nan 8.240 nan 0.000 0.497 168 S N 0.481 116.241 115.700 0.100 0.000 2.599 168 S HA 0.632 5.102 4.470 -0.000 0.000 0.287 168 S C -2.433 172.206 174.600 0.065 0.000 1.105 168 S CA -1.273 57.016 58.200 0.147 0.000 0.899 168 S CB 1.705 64.973 63.200 0.113 0.000 1.100 168 S HN 0.440 nan 8.310 nan 0.000 0.482 169 P HA -0.132 nan 4.420 nan 0.000 0.216 169 P C 1.580 178.897 177.300 0.028 0.000 1.153 169 P CA 1.203 64.309 63.100 0.009 0.000 0.858 169 P CB 0.031 31.743 31.700 0.019 0.000 0.789 170 R N 0.008 120.492 120.500 -0.027 0.000 2.081 170 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 170 R C 1.751 177.967 176.300 -0.140 0.000 1.131 170 R CA 1.882 57.839 56.100 -0.239 0.000 0.960 170 R CB -1.243 28.856 30.300 -0.335 0.000 0.856 170 R HN 0.052 nan 8.270 nan 0.000 0.436 171 D N 0.107 120.473 120.400 -0.056 0.000 2.084 171 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 171 D C 1.907 178.209 176.300 0.003 0.000 0.990 171 D CA 1.606 55.589 54.000 -0.027 0.000 0.826 171 D CB -0.237 40.555 40.800 -0.014 0.000 0.971 171 D HN 0.241 nan 8.370 nan 0.000 0.453 172 L N 0.464 121.709 121.223 0.037 0.000 2.042 172 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 172 L C 2.494 179.472 176.870 0.180 0.000 1.076 172 L CA 1.312 56.234 54.840 0.137 0.000 0.749 172 L CB -0.501 41.629 42.059 0.117 0.000 0.893 172 L HN -0.010 nan 8.230 nan 0.000 0.432 173 A N -0.537 122.348 122.820 0.109 0.000 1.930 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 173 A C 2.356 180.023 177.584 0.138 0.000 1.175 173 A CA 2.138 54.263 52.037 0.147 0.000 0.627 173 A CB -0.771 18.409 19.000 0.301 0.000 0.815 173 A HN 0.394 nan 8.150 nan 0.000 0.443 174 T N 0.013 114.600 114.554 0.055 0.000 2.857 174 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 174 T C 1.809 176.513 174.700 0.007 0.000 1.048 174 T CA 1.252 63.350 62.100 -0.002 0.000 1.139 174 T CB -0.313 68.504 68.868 -0.084 0.000 0.874 174 T HN 0.275 nan 8.240 nan 0.000 0.455 175 L N 0.997 122.234 121.223 0.023 0.000 2.042 175 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 175 L C 2.328 179.238 176.870 0.066 0.000 1.076 175 L CA 1.828 56.641 54.840 -0.045 0.000 0.749 175 L CB -0.626 41.329 42.059 -0.174 0.000 0.893 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 M N -1.506 118.237 119.600 0.238 0.000 2.200 176 M HA -0.099 4.380 4.480 -0.000 0.000 0.265 176 M C 1.910 178.258 176.300 0.081 0.000 1.066 176 M CA 1.528 56.947 55.300 0.198 0.000 1.127 176 M CB -0.588 32.052 32.600 0.068 0.000 1.379 176 M HN 0.331 nan 8.290 nan 0.000 0.420 177 L N 0.275 121.544 121.223 0.077 0.000 2.012 177 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 177 L C 2.004 178.886 176.870 0.021 0.000 1.073 177 L CA 2.035 56.915 54.840 0.068 0.000 0.748 177 L CB -0.915 41.177 42.059 0.055 0.000 0.891 177 L HN 0.299 nan 8.230 nan 0.000 0.431 178 K N -0.469 119.919 120.400 -0.019 0.000 2.032 178 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 178 K C 2.091 178.657 176.600 -0.057 0.000 1.048 178 K CA 2.041 58.296 56.287 -0.054 0.000 0.927 178 K CB -0.353 32.080 32.500 -0.112 0.000 0.712 178 K HN 0.377 nan 8.250 nan 0.000 0.441 179 I N 0.544 121.078 120.570 -0.059 0.000 2.142 179 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 179 I C 2.535 178.639 176.117 -0.021 0.000 1.078 179 I CA 1.513 62.785 61.300 -0.048 0.000 1.343 179 I CB -0.820 37.172 38.000 -0.014 0.000 1.046 179 I HN 0.316 nan 8.210 nan 0.000 0.405 180 G N -0.208 108.592 108.800 -0.001 0.000 2.475 180 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.220 180 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.220 180 G C 1.554 176.459 174.900 0.009 0.000 1.125 180 G CA 0.731 45.834 45.100 0.006 0.000 0.755 180 G HN 0.295 nan 8.290 nan 0.000 0.565 181 Q N -0.386 119.420 119.800 0.010 0.000 2.403 181 Q HA 0.324 4.664 4.340 -0.000 0.000 0.203 181 Q C 1.641 177.640 176.000 -0.001 0.000 0.932 181 Q CA 0.724 56.534 55.803 0.012 0.000 0.945 181 Q CB -0.126 28.622 28.738 0.016 0.000 1.045 181 Q HN 0.541 nan 8.270 nan 0.000 0.511 182 G N -0.007 108.785 108.800 -0.012 0.000 2.132 182 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.234 182 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.234 182 G C -0.264 174.623 174.900 -0.021 0.000 0.989 182 G CA 0.287 45.377 45.100 -0.016 0.000 0.676 182 G HN 0.415 nan 8.290 nan 0.000 0.522 183 E N -1.107 119.074 120.200 -0.033 0.000 2.250 183 E HA 0.777 5.127 4.350 -0.000 0.000 0.265 183 E C 1.584 178.140 176.600 -0.074 0.000 1.033 183 E CA -0.444 55.932 56.400 -0.040 0.000 0.888 183 E CB 1.219 30.894 29.700 -0.041 0.000 1.151 183 E HN 0.302 nan 8.360 nan 0.000 0.412 184 I N -1.833 118.702 120.570 -0.059 0.000 4.538 184 I HA -0.399 3.770 4.170 -0.000 0.000 0.053 184 I C 0.012 176.121 176.117 -0.014 0.000 0.613 184 I CA 1.198 62.453 61.300 -0.075 0.000 0.944 184 I CB -0.961 36.843 38.000 -0.327 0.000 0.852 184 I HN 0.413 nan 8.210 nan 0.000 0.162 185 L N 1.855 123.055 121.223 -0.037 0.000 2.334 185 L HA 0.447 4.787 4.340 -0.000 0.000 0.275 185 L C 0.779 177.643 176.870 -0.010 0.000 1.036 185 L CA -0.377 54.459 54.840 -0.006 0.000 0.807 185 L CB 1.709 43.749 42.059 -0.032 0.000 1.231 185 L HN 0.409 nan 8.230 nan 0.000 0.438 186 S N 1.526 117.229 115.700 0.004 0.000 2.576 186 S HA 0.139 4.609 4.470 -0.000 0.000 0.272 186 S C -1.895 172.688 174.600 -0.028 0.000 1.352 186 S CA -0.903 57.294 58.200 -0.004 0.000 1.021 186 S CB 0.677 63.882 63.200 0.009 0.000 0.887 186 S HN 0.434 nan 8.310 nan 0.000 0.542 187 P HA -0.133 nan 4.420 nan 0.000 0.215 187 P C 1.716 178.986 177.300 -0.051 0.000 1.157 187 P CA 1.219 64.298 63.100 -0.035 0.000 0.874 187 P CB -0.031 31.656 31.700 -0.021 0.000 0.790 188 R N -0.413 120.065 120.500 -0.037 0.000 2.096 188 R HA -0.135 4.204 4.340 -0.000 0.000 0.240 188 R C 2.295 178.537 176.300 -0.096 0.000 1.139 188 R CA 2.209 58.285 56.100 -0.040 0.000 0.952 188 R CB -0.682 29.615 30.300 -0.005 0.000 0.854 188 R HN 0.130 nan 8.270 nan 0.000 0.436 189 S N -0.265 115.367 115.700 -0.114 0.000 2.387 189 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 189 S C 1.739 176.073 174.600 -0.443 0.000 1.026 189 S CA 0.852 58.868 58.200 -0.306 0.000 0.972 189 S CB -0.171 62.973 63.200 -0.094 0.000 0.814 189 S HN 0.347 nan 8.310 nan 0.000 0.477 190 R N 1.293 121.660 120.500 -0.221 0.000 2.091 190 R HA -0.151 4.188 4.340 -0.000 0.000 0.238 190 R C 1.450 177.642 176.300 -0.180 0.000 1.136 190 R CA 1.868 57.864 56.100 -0.174 0.000 0.959 190 R CB -0.303 29.941 30.300 -0.094 0.000 0.856 190 R HN 0.258 nan 8.270 nan 0.000 0.437 191 D N -0.278 120.032 120.400 -0.151 0.000 2.104 191 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 191 D C 1.963 178.182 176.300 -0.136 0.000 0.994 191 D CA 1.237 55.171 54.000 -0.111 0.000 0.830 191 D CB -0.177 40.580 40.800 -0.072 0.000 0.959 191 D HN 0.232 nan 8.370 nan 0.000 0.452 192 R N -0.060 120.310 120.500 -0.216 0.000 2.090 192 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 192 R C 2.445 178.609 176.300 -0.226 0.000 1.110 192 R CA 0.345 56.332 56.100 -0.188 0.000 0.973 192 R CB -0.330 29.875 30.300 -0.158 0.000 0.869 192 R HN 0.134 nan 8.270 nan 0.000 0.440 193 L N 0.774 121.723 121.223 -0.457 0.000 2.012 193 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 193 L C 1.895 178.729 176.870 -0.060 0.000 1.073 193 L CA 1.550 56.261 54.840 -0.214 0.000 0.748 193 L CB -0.140 41.786 42.059 -0.222 0.000 0.891 193 L HN 0.217 nan 8.230 nan 0.000 0.431 194 L N -0.623 120.547 121.223 -0.090 0.000 2.072 194 L HA -0.195 4.144 4.340 -0.000 0.000 0.205 194 L C 2.239 179.083 176.870 -0.043 0.000 1.079 194 L CA 1.455 56.258 54.840 -0.062 0.000 0.752 194 L CB -0.710 41.310 42.059 -0.066 0.000 0.906 194 L HN 0.365 nan 8.230 nan 0.000 0.436 195 D N 0.695 121.072 120.400 -0.039 0.000 2.104 195 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 195 D C 2.147 178.446 176.300 -0.002 0.000 0.994 195 D CA 1.528 55.519 54.000 -0.016 0.000 0.830 195 D CB 0.007 40.801 40.800 -0.010 0.000 0.959 195 D HN 0.237 nan 8.370 nan 0.000 0.452 196 I N -0.227 120.352 120.570 0.015 0.000 2.226 196 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 196 I C 2.330 178.443 176.117 -0.006 0.000 1.100 196 I CA 0.896 62.215 61.300 0.031 0.000 1.374 196 I CB -0.230 37.826 38.000 0.093 0.000 1.057 196 I HN 0.147 nan 8.210 nan 0.000 0.413 197 M N -0.409 119.179 119.600 -0.021 0.000 2.562 197 M HA -0.057 4.423 4.480 -0.000 0.000 0.257 197 M C 1.837 178.095 176.300 -0.071 0.000 1.099 197 M CA 1.070 56.324 55.300 -0.076 0.000 1.099 197 M CB -0.137 32.404 32.600 -0.097 0.000 1.427 197 M HN 0.111 nan 8.290 nan 0.000 0.489 198 R N -0.207 120.277 120.500 -0.026 0.000 2.310 198 R HA 0.101 4.440 4.340 -0.000 0.000 0.202 198 R C 0.875 177.178 176.300 0.005 0.000 0.933 198 R CA 0.294 56.397 56.100 0.006 0.000 1.054 198 R CB 0.253 30.553 30.300 0.000 0.000 0.985 198 R HN 0.296 nan 8.270 nan 0.000 0.489 199 R N 0.844 121.334 120.500 -0.016 0.000 2.652 199 R HA 0.065 4.404 4.340 -0.000 0.000 0.372 199 R C 0.064 176.346 176.300 -0.030 0.000 1.104 199 R CA -0.063 56.030 56.100 -0.012 0.000 1.072 199 R CB 0.963 31.260 30.300 -0.005 0.000 1.367 199 R HN 0.105 nan 8.270 nan 0.000 0.577 200 T N -2.237 112.278 114.554 -0.064 0.000 2.860 200 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 200 T C 1.357 176.037 174.700 -0.034 0.000 1.045 200 T CA -0.577 61.469 62.100 -0.090 0.000 1.071 200 T CB 1.575 70.306 68.868 -0.228 0.000 0.985 200 T HN 0.012 nan 8.240 nan 0.000 0.537 201 V N -1.719 118.179 119.914 -0.028 0.000 3.596 201 V HA 0.375 4.495 4.120 -0.000 0.000 0.289 201 V C 0.803 176.901 176.094 0.006 0.000 1.336 201 V CA 0.291 62.588 62.300 -0.006 0.000 1.137 201 V CB -0.504 31.315 31.823 -0.007 0.000 0.966 201 V HN 1.015 nan 8.190 nan 0.000 0.428 202 T N 2.136 116.697 114.554 0.011 0.000 3.009 202 T HA 0.426 4.776 4.350 -0.000 0.000 0.346 202 T C -0.113 174.649 174.700 0.103 0.000 1.092 202 T CA -0.376 61.743 62.100 0.032 0.000 1.080 202 T CB -0.046 68.827 68.868 0.009 0.000 1.037 202 T HN 0.467 nan 8.240 nan 0.000 0.487 203 N N 2.416 121.170 118.700 0.089 0.000 2.433 203 N HA 0.079 4.819 4.740 -0.000 0.000 0.270 203 N C 1.193 176.710 175.510 0.012 0.000 1.354 203 N CA -0.008 53.101 53.050 0.097 0.000 0.889 203 N CB 1.300 39.832 38.487 0.075 0.000 1.285 203 N HN 0.687 nan 8.380 nan 0.000 0.503 204 T N -2.486 112.077 114.554 0.015 0.000 3.107 204 T HA 0.287 4.637 4.350 -0.000 0.000 0.249 204 T C 1.421 176.109 174.700 -0.019 0.000 1.096 204 T CA 0.128 62.223 62.100 -0.008 0.000 1.012 204 T CB 0.385 69.251 68.868 -0.003 0.000 0.977 204 T HN 0.021 nan 8.240 nan 0.000 0.527 205 L N -0.550 120.659 121.223 -0.024 0.000 2.838 205 L HA 0.459 4.799 4.340 -0.000 0.000 0.184 205 L C 2.272 179.111 176.870 -0.052 0.000 1.336 205 L CA -0.483 54.341 54.840 -0.027 0.000 2.330 205 L CB -0.578 41.477 42.059 -0.007 0.000 2.220 205 L HN 0.004 nan 8.230 nan 0.000 1.026 206 L N 0.476 121.653 121.223 -0.077 0.000 2.013 206 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 206 L C -0.461 176.336 176.870 -0.122 0.000 1.073 206 L CA 1.711 56.509 54.840 -0.069 0.000 0.753 206 L CB -1.617 40.384 42.059 -0.096 0.000 0.890 206 L HN 0.300 nan 8.230 nan 0.000 0.432 207 P HA -0.162 nan 4.420 nan 0.000 0.218 207 P C 1.333 178.551 177.300 -0.138 0.000 1.148 207 P CA 1.619 64.588 63.100 -0.218 0.000 0.822 207 P CB -0.052 31.490 31.700 -0.262 0.000 0.784 208 A N -0.313 122.445 122.820 -0.104 0.000 2.125 208 A HA -0.015 4.304 4.320 -0.000 0.000 0.219 208 A C 2.193 179.725 177.584 -0.087 0.000 1.156 208 A CA 1.756 53.745 52.037 -0.081 0.000 0.671 208 A CB -1.552 17.415 19.000 -0.055 0.000 0.794 208 A HN 0.322 nan 8.150 nan 0.000 0.459 209 G N -1.088 107.662 108.800 -0.084 0.000 3.088 209 G HA2 0.405 4.364 3.960 -0.000 0.000 0.217 209 G HA3 0.405 4.364 3.960 -0.000 0.000 0.217 209 G C 0.412 175.212 174.900 -0.167 0.000 1.159 209 G CA -0.352 44.698 45.100 -0.084 0.000 0.760 209 G HN 0.369 nan 8.290 nan 0.000 0.550 210 L N 1.113 122.184 121.223 -0.254 0.000 2.395 210 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 210 L C 1.225 177.684 176.870 -0.684 0.000 1.133 210 L CA -0.854 53.635 54.840 -0.584 0.000 0.812 210 L CB 0.875 42.722 42.059 -0.354 0.000 1.125 210 L HN 0.080 nan 8.230 nan 0.000 0.452 211 G N 0.785 108.842 108.800 -1.238 0.000 2.606 211 G HA2 0.126 4.086 3.960 -0.000 0.000 0.252 211 G HA3 0.126 4.086 3.960 -0.000 0.000 0.252 211 G C -0.321 174.416 174.900 -0.272 0.000 1.206 211 G CA -0.577 44.189 45.100 -0.558 0.000 0.861 211 G HN 0.708 nan 8.290 nan 0.000 0.561 212 K N -0.063 120.263 120.400 -0.124 0.000 2.504 212 K HA 0.250 4.570 4.320 -0.000 0.000 0.278 212 K C 1.400 177.987 176.600 -0.022 0.000 1.025 212 K CA 1.244 57.495 56.287 -0.061 0.000 1.093 212 K CB -0.258 32.224 32.500 -0.030 0.000 0.873 212 K HN 1.226 nan 8.250 nan 0.000 0.483 213 G N 1.977 110.766 108.800 -0.018 0.000 2.241 213 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 213 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 213 G C 0.193 175.110 174.900 0.028 0.000 0.998 213 G CA 0.049 45.156 45.100 0.011 0.000 0.621 213 G HN 0.991 nan 8.290 nan 0.000 0.519 214 A N 0.482 123.318 122.820 0.026 0.000 2.425 214 A HA 0.710 5.030 4.320 -0.000 0.000 0.242 214 A C 0.819 178.403 177.584 0.000 0.000 1.077 214 A CA 1.492 53.565 52.037 0.060 0.000 0.781 214 A CB 0.294 19.352 19.000 0.096 0.000 1.020 214 A HN 1.857 nan 8.150 nan 0.000 0.494 215 T N -0.895 113.660 114.554 0.002 0.000 2.916 215 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 215 T C -0.496 174.176 174.700 -0.047 0.000 1.055 215 T CA -0.551 61.535 62.100 -0.023 0.000 1.009 215 T CB 1.308 70.168 68.868 -0.015 0.000 1.118 215 T HN 0.964 nan 8.240 nan 0.000 0.497 216 I N 0.793 121.334 120.570 -0.049 0.000 2.607 216 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 216 I C -1.258 174.870 176.117 0.018 0.000 1.129 216 I CA -1.180 60.080 61.300 -0.068 0.000 1.042 216 I CB 1.648 39.553 38.000 -0.158 0.000 1.242 216 I HN 1.053 nan 8.210 nan 0.000 0.421 217 A N 6.390 129.202 122.820 -0.013 0.000 2.258 217 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 217 A C -0.952 176.618 177.584 -0.022 0.000 1.279 217 A CA -0.128 51.901 52.037 -0.013 0.000 0.876 217 A CB 0.054 19.007 19.000 -0.079 0.000 1.170 217 A HN 0.985 nan 8.150 nan 0.000 0.520 218 H N -0.233 118.726 119.070 -0.184 0.000 2.960 218 H HA 0.857 5.413 4.556 -0.000 0.000 0.323 218 H C -1.128 174.102 175.328 -0.163 0.000 1.326 218 H CA -1.056 54.863 56.048 -0.215 0.000 1.124 218 H CB 1.381 31.051 29.762 -0.153 0.000 1.853 218 H HN 0.402 nan 8.280 nan 0.000 0.536 219 K N 1.214 121.450 120.400 -0.274 0.000 2.615 219 K HA 0.314 4.634 4.320 -0.000 0.000 0.249 219 K C -1.056 175.496 176.600 -0.080 0.000 0.977 219 K CA -0.110 56.033 56.287 -0.240 0.000 0.833 219 K CB 1.653 34.096 32.500 -0.095 0.000 1.208 219 K HN 0.940 nan 8.250 nan 0.000 0.443 220 T N 0.031 114.544 114.554 -0.068 0.000 2.849 220 T HA 0.761 5.111 4.350 -0.000 0.000 0.284 220 T C 0.408 175.104 174.700 -0.007 0.000 1.004 220 T CA -0.470 61.636 62.100 0.011 0.000 1.021 220 T CB 1.416 70.304 68.868 0.034 0.000 1.013 220 T HN 0.610 nan 8.240 nan 0.000 0.527 221 G N 0.267 109.066 108.800 -0.003 0.000 2.740 221 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 221 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 221 G C -2.052 172.841 174.900 -0.011 0.000 1.439 221 G CA -0.619 44.479 45.100 -0.003 0.000 1.066 221 G HN 0.766 nan 8.290 nan 0.000 0.527 222 D N 1.700 122.091 120.400 -0.015 0.000 2.736 222 D HA 0.303 4.942 4.640 -0.000 0.000 0.243 222 D C 0.724 177.005 176.300 -0.032 0.000 1.304 222 D CA -0.608 53.371 54.000 -0.035 0.000 0.934 222 D CB 1.595 42.366 40.800 -0.049 0.000 1.382 222 D HN 0.434 nan 8.370 nan 0.000 0.571 223 I N 1.042 121.593 120.570 -0.032 0.000 3.856 223 I HA 0.548 4.718 4.170 -0.000 0.000 0.330 223 I C 1.185 177.256 176.117 -0.076 0.000 1.546 223 I CA -0.247 61.048 61.300 -0.008 0.000 1.132 223 I CB 0.551 38.576 38.000 0.042 0.000 1.157 223 I HN 0.511 nan 8.210 nan 0.000 0.440 224 G N 3.562 112.208 108.800 -0.257 0.000 3.444 224 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.222 224 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.222 224 G C 0.929 175.629 174.900 -0.332 0.000 1.358 224 G CA 0.792 45.497 45.100 -0.658 0.000 0.880 224 G HN 0.674 nan 8.290 nan 0.000 0.555 225 I N -0.186 120.343 120.570 -0.069 0.000 3.251 225 I HA 0.508 4.678 4.170 -0.000 0.000 0.277 225 I C 0.302 176.447 176.117 0.047 0.000 1.268 225 I CA 0.251 61.580 61.300 0.049 0.000 1.449 225 I CB 0.041 38.120 38.000 0.131 0.000 1.083 225 I HN 0.147 nan 8.210 nan 0.000 0.464 226 V N 1.734 121.664 119.914 0.026 0.000 2.638 226 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 226 V C -0.493 175.600 176.094 -0.001 0.000 1.052 226 V CA -0.750 61.581 62.300 0.052 0.000 0.885 226 V CB 2.232 34.113 31.823 0.097 0.000 0.999 226 V HN 0.083 nan 8.190 nan 0.000 0.424 227 V N 3.199 123.107 119.914 -0.011 0.000 2.789 227 V HA 1.057 5.177 4.120 -0.000 0.000 0.311 227 V C 0.042 176.105 176.094 -0.051 0.000 1.073 227 V CA 0.614 62.894 62.300 -0.034 0.000 0.921 227 V CB 1.890 33.689 31.823 -0.041 0.000 1.009 227 V HN 1.236 nan 8.190 nan 0.000 0.426 228 G N 3.525 112.297 108.800 -0.047 0.000 2.559 228 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 228 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 228 G C -2.325 172.555 174.900 -0.033 0.000 1.424 228 G CA -0.316 44.743 45.100 -0.069 0.000 0.786 228 G HN 0.788 nan 8.290 nan 0.000 0.485 229 D N -1.175 119.202 120.400 -0.038 0.000 2.769 229 D HA 0.712 5.352 4.640 -0.000 0.000 0.219 229 D C -0.737 175.542 176.300 -0.035 0.000 1.245 229 D CA 0.398 54.401 54.000 0.005 0.000 0.801 229 D CB 2.101 42.919 40.800 0.029 0.000 1.598 229 D HN 1.040 nan 8.370 nan 0.000 0.485 230 A N 1.031 123.837 122.820 -0.023 0.000 2.520 230 A HA 0.944 5.264 4.320 -0.000 0.000 0.298 230 A C -0.192 177.308 177.584 -0.140 0.000 1.051 230 A CA 0.162 52.147 52.037 -0.086 0.000 0.690 230 A CB 1.759 20.728 19.000 -0.050 0.000 1.281 230 A HN 0.869 nan 8.150 nan 0.000 0.402 231 G N -0.295 108.399 108.800 -0.176 0.000 2.348 231 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 231 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 231 G C -1.502 173.286 174.900 -0.185 0.000 1.258 231 G CA -0.092 44.870 45.100 -0.230 0.000 0.868 231 G HN 1.240 nan 8.290 nan 0.000 0.488 232 M N 1.052 120.543 119.600 -0.181 0.000 2.243 232 M HA 0.677 5.157 4.480 -0.000 0.000 0.324 232 M C -1.133 175.039 176.300 -0.213 0.000 1.031 232 M CA -0.640 54.556 55.300 -0.173 0.000 0.949 232 M CB 1.949 34.476 32.600 -0.122 0.000 1.615 232 M HN 0.345 nan 8.290 nan 0.000 0.430 233 V N 4.197 123.886 119.914 -0.375 0.000 2.427 233 V HA 0.414 4.533 4.120 -0.000 0.000 0.286 233 V C -0.680 175.267 176.094 -0.245 0.000 1.034 233 V CA -0.705 61.365 62.300 -0.383 0.000 0.893 233 V CB 1.615 33.000 31.823 -0.731 0.000 0.982 233 V HN 0.723 nan 8.190 nan 0.000 0.452 234 D N 5.280 125.626 120.400 -0.089 0.000 2.349 234 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 234 D C -0.220 176.118 176.300 0.064 0.000 1.071 234 D CA -0.130 53.860 54.000 -0.015 0.000 0.832 234 D CB 1.758 42.550 40.800 -0.013 0.000 1.086 234 D HN 0.393 nan 8.370 nan 0.000 0.504 235 M N 2.318 121.977 119.600 0.100 0.000 2.314 235 M HA 0.221 4.700 4.480 -0.000 0.000 0.342 235 M C -1.420 174.940 176.300 0.100 0.000 1.171 235 M CA -1.832 53.565 55.300 0.161 0.000 1.098 235 M CB 1.474 34.144 32.600 0.117 0.000 1.559 235 M HN -0.028 nan 8.290 nan 0.000 0.459 236 P HA -0.173 nan 4.420 nan 0.000 0.218 236 P C 0.495 177.821 177.300 0.044 0.000 1.146 236 P CA 1.332 64.475 63.100 0.072 0.000 0.813 236 P CB -0.217 31.534 31.700 0.085 0.000 0.778 237 N N -1.254 117.468 118.700 0.037 0.000 2.571 237 N HA 0.012 4.751 4.740 -0.000 0.000 0.189 237 N C 1.279 176.788 175.510 -0.001 0.000 1.154 237 N CA 1.247 54.303 53.050 0.011 0.000 0.907 237 N CB -1.024 37.459 38.487 -0.006 0.000 0.977 237 N HN 0.233 nan 8.380 nan 0.000 0.449 238 G N -1.492 107.312 108.800 0.006 0.000 2.195 238 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.224 238 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.224 238 G C -0.264 174.630 174.900 -0.010 0.000 0.990 238 G CA -0.051 45.047 45.100 -0.003 0.000 0.639 238 G HN 0.456 nan 8.290 nan 0.000 0.514 239 Q N -0.190 119.602 119.800 -0.012 0.000 2.312 239 Q HA 0.680 5.019 4.340 -0.000 0.000 0.236 239 Q C 0.167 176.177 176.000 0.016 0.000 0.965 239 Q CA -0.215 55.574 55.803 -0.023 0.000 0.894 239 Q CB 1.353 30.053 28.738 -0.063 0.000 1.225 239 Q HN 0.353 nan 8.270 nan 0.000 0.478 240 R N 0.933 121.441 120.500 0.013 0.000 2.673 240 R HA 0.443 4.783 4.340 -0.000 0.000 0.281 240 R C -1.837 174.525 176.300 0.104 0.000 0.991 240 R CA -0.501 55.616 56.100 0.028 0.000 0.896 240 R CB 1.455 31.757 30.300 0.003 0.000 1.201 240 R HN 0.679 nan 8.270 nan 0.000 0.457 241 Y N 0.443 120.764 120.300 0.035 0.000 2.562 241 Y HA 0.624 5.174 4.550 -0.001 0.000 0.345 241 Y C -1.119 174.867 175.900 0.144 0.000 1.045 241 Y CA -1.280 56.872 58.100 0.088 0.000 1.028 241 Y CB 0.990 39.554 38.460 0.175 0.000 1.297 241 Y HN 0.249 nan 8.280 nan 0.000 0.463 242 V N 0.189 120.299 119.914 0.328 0.000 2.716 242 V HA 1.028 5.147 4.120 -0.000 0.000 0.304 242 V C -0.237 175.993 176.094 0.228 0.000 1.053 242 V CA -0.431 61.982 62.300 0.189 0.000 0.984 242 V CB 0.842 32.781 31.823 0.194 0.000 1.021 242 V HN 1.515 nan 8.190 nan 0.000 0.467 243 A N 2.495 125.296 122.820 -0.032 0.000 2.488 243 A HA 1.002 5.322 4.320 -0.000 0.000 0.298 243 A C -0.440 176.902 177.584 -0.404 0.000 1.044 243 A CA -0.108 51.660 52.037 -0.447 0.000 0.693 243 A CB 1.580 20.470 19.000 -0.184 0.000 1.272 243 A HN 2.465 nan 8.150 nan 0.000 0.402 244 A N 1.831 124.318 122.820 -0.555 0.000 2.517 244 A HA 0.857 5.176 4.320 -0.000 0.000 0.297 244 A C -0.955 176.462 177.584 -0.279 0.000 1.050 244 A CA -0.171 51.701 52.037 -0.274 0.000 0.694 244 A CB 1.402 20.341 19.000 -0.101 0.000 1.277 244 A HN 1.662 nan 8.150 nan 0.000 0.400 245 M N 3.051 122.539 119.600 -0.187 0.000 2.322 245 M HA 0.653 5.132 4.480 -0.000 0.000 0.285 245 M C -2.072 174.097 176.300 -0.219 0.000 1.119 245 M CA -0.440 54.769 55.300 -0.152 0.000 0.953 245 M CB 1.803 34.383 32.600 -0.034 0.000 1.701 245 M HN 0.675 nan 8.290 nan 0.000 0.479 246 M N 4.564 123.923 119.600 -0.403 0.000 2.395 246 M HA 0.639 5.119 4.480 -0.000 0.000 0.307 246 M C -1.418 174.583 176.300 -0.498 0.000 1.091 246 M CA -0.794 54.155 55.300 -0.585 0.000 0.919 246 M CB 1.876 33.757 32.600 -1.199 0.000 1.662 246 M HN 0.460 nan 8.290 nan 0.000 0.440 247 V N 2.774 122.572 119.914 -0.194 0.000 2.525 247 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 247 V C -0.082 176.082 176.094 0.116 0.000 1.034 247 V CA -1.079 61.226 62.300 0.008 0.000 0.863 247 V CB 2.185 34.012 31.823 0.006 0.000 0.999 247 V HN 0.721 nan 8.190 nan 0.000 0.423 248 K N 5.178 125.724 120.400 0.244 0.000 2.249 248 K HA 0.685 5.005 4.320 -0.000 0.000 0.280 248 K C -0.063 176.600 176.600 0.106 0.000 1.033 248 K CA -0.481 55.914 56.287 0.180 0.000 0.946 248 K CB 1.059 33.668 32.500 0.181 0.000 1.005 248 K HN 0.842 nan 8.250 nan 0.000 0.469 249 R N 1.294 121.839 120.500 0.075 0.000 2.752 249 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 249 R C -3.172 173.164 176.300 0.060 0.000 1.026 249 R CA -2.169 53.964 56.100 0.054 0.000 0.901 249 R CB 0.306 30.623 30.300 0.028 0.000 1.243 249 R HN 0.227 nan 8.270 nan 0.000 0.463 250 P HA -0.049 nan 4.420 nan 0.000 0.269 250 P C -1.108 176.255 177.300 0.105 0.000 1.209 250 P CA -0.149 63.004 63.100 0.088 0.000 0.776 250 P CB 0.153 31.896 31.700 0.072 0.000 0.876 251 Y N 3.448 123.763 120.300 0.024 0.000 2.852 251 Y HA -0.222 4.327 4.550 -0.002 0.000 0.343 251 Y C 1.117 177.030 175.900 0.021 0.000 1.280 251 Y CA 1.266 59.380 58.100 0.023 0.000 1.604 251 Y CB -1.156 37.317 38.460 0.020 0.000 1.216 251 Y HN 0.560 nan 8.280 nan 0.000 0.541 252 N N 2.233 120.735 118.700 -0.331 0.000 2.714 252 N HA -0.328 4.412 4.740 -0.000 0.000 0.250 252 N C -1.065 174.416 175.510 -0.048 0.000 1.117 252 N CA 0.628 53.558 53.050 -0.200 0.000 0.719 252 N CB -0.726 37.673 38.487 -0.147 0.000 1.081 252 N HN 0.611 nan 8.380 nan 0.000 0.557 253 D N 0.965 121.353 120.400 -0.020 0.000 2.382 253 D HA 0.023 4.662 4.640 -0.000 0.000 0.259 253 D C -0.981 175.316 176.300 -0.006 0.000 1.224 253 D CA -1.630 52.374 54.000 0.006 0.000 0.894 253 D CB 0.922 41.734 40.800 0.020 0.000 1.127 253 D HN 0.198 nan 8.370 nan 0.000 0.487 254 P HA -0.065 nan 4.420 nan 0.000 0.230 254 P C 1.125 178.423 177.300 -0.004 0.000 1.158 254 P CA 0.469 63.566 63.100 -0.006 0.000 0.769 254 P CB 0.411 32.110 31.700 -0.002 0.000 0.807 255 R N 0.019 120.521 120.500 0.002 0.000 2.091 255 R HA -0.070 4.270 4.340 -0.000 0.000 0.238 255 R C 2.673 178.975 176.300 0.004 0.000 1.136 255 R CA 1.682 57.785 56.100 0.005 0.000 0.959 255 R CB -1.369 28.938 30.300 0.011 0.000 0.856 255 R HN 0.238 nan 8.270 nan 0.000 0.437 256 G N 0.205 109.006 108.800 0.003 0.000 2.446 256 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 256 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 256 G C 1.494 176.391 174.900 -0.004 0.000 1.168 256 G CA 0.992 46.094 45.100 0.003 0.000 0.771 256 G HN 0.237 nan 8.290 nan 0.000 0.551 257 S N 0.324 116.018 115.700 -0.011 0.000 2.368 257 S HA -0.104 4.365 4.470 -0.000 0.000 0.225 257 S C 2.230 176.825 174.600 -0.008 0.000 1.030 257 S CA 1.602 59.794 58.200 -0.013 0.000 0.999 257 S CB -0.213 62.977 63.200 -0.017 0.000 0.844 257 S HN 0.501 nan 8.310 nan 0.000 0.459 258 E N 1.201 121.396 120.200 -0.007 0.000 2.153 258 E HA -0.091 4.258 4.350 -0.000 0.000 0.194 258 E C 1.848 178.444 176.600 -0.005 0.000 0.988 258 E CA 0.598 56.993 56.400 -0.008 0.000 0.811 258 E CB -0.417 29.279 29.700 -0.007 0.000 0.746 258 E HN 0.339 nan 8.360 nan 0.000 0.466 259 L N 0.149 121.372 121.223 0.000 0.000 2.046 259 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 259 L C 2.079 178.955 176.870 0.010 0.000 1.077 259 L CA 1.591 56.434 54.840 0.005 0.000 0.747 259 L CB -0.296 41.770 42.059 0.013 0.000 0.896 259 L HN 0.252 nan 8.230 nan 0.000 0.432 260 I N -1.199 119.379 120.570 0.012 0.000 2.315 260 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 260 I C 2.558 178.692 176.117 0.028 0.000 1.117 260 I CA 0.929 62.246 61.300 0.029 0.000 1.404 260 I CB -0.309 37.700 38.000 0.014 0.000 1.071 260 I HN 0.188 nan 8.210 nan 0.000 0.419 261 R N 0.284 120.786 120.500 0.003 0.000 2.075 261 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 261 R C 2.334 178.623 176.300 -0.018 0.000 1.126 261 R CA 1.252 57.346 56.100 -0.010 0.000 0.963 261 R CB -0.267 30.020 30.300 -0.020 0.000 0.858 261 R HN 0.448 nan 8.270 nan 0.000 0.435 262 Q N 0.013 119.800 119.800 -0.021 0.000 2.084 262 Q HA -0.126 4.213 4.340 -0.000 0.000 0.202 262 Q C 2.191 178.156 176.000 -0.059 0.000 0.978 262 Q CA 1.486 57.267 55.803 -0.037 0.000 0.844 262 Q CB 0.084 28.803 28.738 -0.031 0.000 0.898 262 Q HN 0.172 nan 8.270 nan 0.000 0.426 263 V N 0.022 119.909 119.914 -0.044 0.000 2.358 263 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 263 V C 2.298 178.297 176.094 -0.159 0.000 1.047 263 V CA 1.816 64.059 62.300 -0.095 0.000 1.035 263 V CB -0.575 31.242 31.823 -0.009 0.000 0.658 263 V HN 0.334 nan 8.190 nan 0.000 0.452 264 S N -0.486 115.207 115.700 -0.010 0.000 2.365 264 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 264 S C 2.208 176.787 174.600 -0.035 0.000 1.039 264 S CA 2.228 60.456 58.200 0.046 0.000 1.033 264 S CB -0.264 62.998 63.200 0.104 0.000 0.887 264 S HN 0.535 nan 8.310 nan 0.000 0.447 265 R N -0.062 120.407 120.500 -0.051 0.000 2.075 265 R HA 0.066 4.406 4.340 -0.000 0.000 0.232 265 R C 2.500 178.746 176.300 -0.089 0.000 1.126 265 R CA 1.772 57.843 56.100 -0.048 0.000 0.963 265 R CB -0.254 30.014 30.300 -0.053 0.000 0.858 265 R HN 0.457 nan 8.270 nan 0.000 0.435 266 M N -0.667 118.836 119.600 -0.162 0.000 2.117 266 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 266 M C 2.088 178.172 176.300 -0.360 0.000 1.065 266 M CA 1.462 56.631 55.300 -0.218 0.000 1.114 266 M CB 0.001 32.470 32.600 -0.219 0.000 1.361 266 M HN 0.041 nan 8.290 nan 0.000 0.408 267 V N -1.082 118.499 119.914 -0.557 0.000 2.379 267 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 267 V C 2.072 177.617 176.094 -0.916 0.000 1.044 267 V CA 1.718 63.434 62.300 -0.972 0.000 1.036 267 V CB -0.925 30.025 31.823 -1.455 0.000 0.664 267 V HN 0.398 nan 8.190 nan 0.000 0.453 268 Y N 1.238 121.220 120.300 -0.531 0.000 2.114 268 Y HA -0.317 4.233 4.550 -0.001 0.000 0.282 268 Y C 2.682 178.458 175.900 -0.206 0.000 1.165 268 Y CA 2.194 60.144 58.100 -0.250 0.000 1.148 268 Y CB -0.162 38.280 38.460 -0.030 0.000 0.972 268 Y HN 0.304 nan 8.280 nan 0.000 0.504 269 Q N -0.841 118.927 119.800 -0.054 0.000 2.230 269 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 269 Q C 2.435 178.352 176.000 -0.138 0.000 0.963 269 Q CA 0.862 56.645 55.803 -0.034 0.000 0.866 269 Q CB -0.189 28.549 28.738 -0.001 0.000 0.931 269 Q HN 0.593 nan 8.270 nan 0.000 0.452 270 A N 0.530 123.200 122.820 -0.249 0.000 1.897 270 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 270 A C 1.613 179.147 177.584 -0.083 0.000 1.181 270 A CA 0.868 52.782 52.037 -0.206 0.000 0.620 270 A CB -0.435 18.388 19.000 -0.296 0.000 0.821 270 A HN 0.244 nan 8.150 nan 0.000 0.443 271 F N 0.783 120.530 119.950 -0.339 0.000 2.234 271 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 271 F C 2.442 178.062 175.800 -0.301 0.000 1.087 271 F CA 0.978 58.763 58.000 -0.359 0.000 1.340 271 F CB -0.682 38.012 39.000 -0.510 0.000 1.031 271 F HN 0.645 nan 8.300 nan 0.000 0.500 272 E N 1.388 121.507 120.200 -0.136 0.000 2.190 272 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 272 E C 2.029 178.594 176.600 -0.058 0.000 0.978 272 E CA 0.771 57.098 56.400 -0.123 0.000 0.839 272 E CB -0.404 29.207 29.700 -0.147 0.000 0.787 272 E HN 0.464 nan 8.360 nan 0.000 0.473 273 K N 1.253 121.622 120.400 -0.053 0.000 2.026 273 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 273 K C 1.245 177.823 176.600 -0.037 0.000 1.048 273 K CA 0.725 56.989 56.287 -0.038 0.000 0.929 273 K CB -0.456 32.019 32.500 -0.041 0.000 0.713 273 K HN 0.104 nan 8.250 nan 0.000 0.439 274 L N 0.000 121.201 121.223 -0.036 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 274 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502