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 1x1p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAGIDEAG RGPVIGPMVI AAVVVDENSL PKLEELKVRD SKKLTPKRRE DATA SEQUENCE KLFNEILGVL DDYVILELPP DVIGSREGTL NEFEVENFAK ALNSLKVKPD DATA SEQUENCE VIYADAADVD EERFARELGE RLNFEAEVVA KHKADDIFPV VSAASILAKV DATA SEQUENCE TRDRAVEKLK EEYGEIGSGY PSDPRTRAFL ENYYREHGEF PPIVRKGAGA DATA SEQUENCE IIGLAVGGVV IA 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 4.207 124.624 120.400 0.028 0.000 2.253 2 K HA 0.630 4.955 4.320 0.009 0.000 0.277 2 K C -0.241 176.391 176.600 0.055 0.000 1.053 2 K CA -0.515 55.789 56.287 0.027 0.000 0.892 2 K CB 1.451 33.951 32.500 0.001 0.000 1.102 2 K HN 0.530 nan 8.250 nan 0.000 0.469 3 I N 1.648 122.264 120.570 0.076 0.000 2.460 3 I HA 0.516 4.691 4.170 0.009 0.000 0.298 3 I C 0.230 176.415 176.117 0.114 0.000 0.989 3 I CA -1.128 60.252 61.300 0.134 0.000 1.173 3 I CB 1.362 39.464 38.000 0.170 0.000 1.338 3 I HN 0.519 nan 8.210 nan 0.000 0.456 4 A N 3.504 126.413 122.820 0.148 0.000 2.435 4 A HA 0.914 5.239 4.320 0.009 0.000 0.304 4 A C -0.246 177.419 177.584 0.136 0.000 1.064 4 A CA -0.494 51.608 52.037 0.108 0.000 0.727 4 A CB 1.852 20.901 19.000 0.082 0.000 1.284 4 A HN 0.852 nan 8.150 nan 0.000 0.415 5 G N -0.303 108.544 108.800 0.080 0.000 2.524 5 G HA2 0.656 4.621 3.960 0.009 0.000 0.310 5 G HA3 0.656 4.621 3.960 0.009 0.000 0.310 5 G C -1.460 173.442 174.900 0.004 0.000 1.279 5 G CA -0.408 44.730 45.100 0.064 0.000 0.974 5 G HN 1.147 nan 8.290 nan 0.000 0.484 6 I N 0.328 120.882 120.570 -0.027 0.000 2.802 6 I HA 0.777 4.952 4.170 0.009 0.000 0.298 6 I C -1.719 174.261 176.117 -0.228 0.000 1.176 6 I CA -0.540 60.640 61.300 -0.200 0.000 1.025 6 I CB 2.506 40.339 38.000 -0.278 0.000 1.243 6 I HN 0.552 nan 8.210 nan 0.000 0.424 7 D N 3.567 123.735 120.400 -0.388 0.000 2.769 7 D HA 0.338 4.983 4.640 0.009 0.000 0.309 7 D C -2.153 174.093 176.300 -0.091 0.000 1.315 7 D CA -0.102 53.834 54.000 -0.108 0.000 0.780 7 D CB 1.703 42.533 40.800 0.050 0.000 1.312 7 D HN 0.613 nan 8.370 nan 0.000 0.437 8 E N 0.174 120.464 120.200 0.150 0.000 2.304 8 E HA 0.594 4.950 4.350 0.009 0.000 0.277 8 E C -1.647 175.042 176.600 0.149 0.000 0.898 8 E CA -0.786 55.709 56.400 0.158 0.000 0.764 8 E CB 1.643 31.521 29.700 0.297 0.000 1.216 8 E HN 0.401 nan 8.360 nan 0.000 0.419 9 A N 2.649 125.540 122.820 0.119 0.000 2.438 9 A HA 0.585 4.910 4.320 0.009 0.000 0.280 9 A C 0.887 178.568 177.584 0.161 0.000 1.160 9 A CA 0.851 52.959 52.037 0.118 0.000 0.821 9 A CB -0.808 18.253 19.000 0.100 0.000 1.101 9 A HN 1.415 nan 8.150 nan 0.000 0.515 10 G N 2.365 111.259 108.800 0.155 0.000 2.758 10 G HA2 -0.055 3.910 3.960 0.009 0.000 0.686 10 G HA3 -0.055 3.910 3.960 0.009 0.000 0.686 10 G C 0.024 175.056 174.900 0.221 0.000 1.389 10 G CA 0.101 45.338 45.100 0.227 0.000 0.845 10 G HN 0.895 nan 8.290 nan 0.000 0.572 11 R N 0.438 121.090 120.500 0.253 0.000 2.207 11 R HA 0.463 4.808 4.340 0.009 0.000 0.184 11 R C 1.809 178.233 176.300 0.207 0.000 1.280 11 R CA 1.004 57.216 56.100 0.188 0.000 1.166 11 R CB -0.354 30.007 30.300 0.102 0.000 1.116 11 R HN 1.337 nan 8.270 nan 0.000 0.494 12 G N 3.627 112.592 108.800 0.275 0.000 3.986 12 G HA2 0.418 4.383 3.960 0.009 0.000 0.343 12 G HA3 0.418 4.383 3.960 0.009 0.000 0.343 12 G C -2.573 172.408 174.900 0.136 0.000 1.413 12 G CA -1.064 44.134 45.100 0.163 0.000 1.143 12 G HN -0.020 nan 8.290 nan 0.000 0.488 13 P HA 0.239 nan 4.420 nan 0.000 0.281 13 P C 0.547 177.646 177.300 -0.334 0.000 1.249 13 P CA -0.354 62.367 63.100 -0.630 0.000 0.810 13 P CB 2.874 34.162 31.700 -0.687 0.000 1.008 14 V N 1.849 121.562 119.914 -0.336 0.000 3.212 14 V HA 0.158 4.283 4.120 0.009 0.000 0.244 14 V C 1.093 177.055 176.094 -0.219 0.000 1.151 14 V CA 0.852 63.020 62.300 -0.220 0.000 1.119 14 V CB -0.064 31.656 31.823 -0.172 0.000 0.838 14 V HN 0.437 nan 8.190 nan 0.000 0.470 15 I N -0.624 119.796 120.570 -0.249 0.000 2.740 15 I HA 0.718 4.894 4.170 0.009 0.000 0.303 15 I C 0.467 176.451 176.117 -0.220 0.000 1.044 15 I CA -0.171 61.004 61.300 -0.209 0.000 1.064 15 I CB 1.813 39.709 38.000 -0.173 0.000 1.249 15 I HN 0.296 nan 8.210 nan 0.000 0.433 16 G N 4.637 113.337 108.800 -0.167 0.000 2.795 16 G HA2 -0.099 3.866 3.960 0.009 0.000 0.664 16 G HA3 -0.099 3.866 3.960 0.009 0.000 0.664 16 G C -3.091 171.740 174.900 -0.116 0.000 1.381 16 G CA -0.997 44.024 45.100 -0.132 0.000 0.853 16 G HN 0.473 nan 8.290 nan 0.000 0.545 17 P HA 0.455 nan 4.420 nan 0.000 0.279 17 P C -0.386 176.886 177.300 -0.047 0.000 1.252 17 P CA -0.578 62.490 63.100 -0.053 0.000 0.811 17 P CB 1.192 32.878 31.700 -0.023 0.000 1.035 18 M N 2.319 121.901 119.600 -0.030 0.000 2.108 18 M HA 0.236 4.721 4.480 0.009 0.000 0.354 18 M C -1.137 175.185 176.300 0.035 0.000 1.229 18 M CA -0.603 54.698 55.300 0.002 0.000 1.081 18 M CB 0.423 33.019 32.600 -0.006 0.000 1.606 18 M HN 0.077 nan 8.290 nan 0.000 0.467 19 V N 6.699 126.649 119.914 0.059 0.000 2.459 19 V HA 0.513 4.638 4.120 0.009 0.000 0.295 19 V C -0.471 175.670 176.094 0.079 0.000 1.029 19 V CA -0.714 61.625 62.300 0.065 0.000 0.874 19 V CB 2.033 33.894 31.823 0.063 0.000 0.985 19 V HN 0.674 nan 8.190 nan 0.000 0.438 20 I N 3.973 124.580 120.570 0.062 0.000 2.436 20 I HA 0.752 4.927 4.170 0.009 0.000 0.289 20 I C 0.170 176.276 176.117 -0.018 0.000 1.010 20 I CA -0.194 61.117 61.300 0.019 0.000 1.098 20 I CB 1.918 39.941 38.000 0.038 0.000 1.266 20 I HN 0.697 nan 8.210 nan 0.000 0.434 21 A N 4.956 127.735 122.820 -0.068 0.000 2.343 21 A HA 0.963 5.288 4.320 0.009 0.000 0.316 21 A C -0.809 176.720 177.584 -0.092 0.000 1.104 21 A CA -0.556 51.457 52.037 -0.039 0.000 0.768 21 A CB 1.287 20.283 19.000 -0.007 0.000 1.213 21 A HN 0.784 nan 8.150 nan 0.000 0.456 22 A N 1.828 124.625 122.820 -0.038 0.000 2.343 22 A HA 0.773 5.099 4.320 0.009 0.000 0.316 22 A C -0.252 177.350 177.584 0.030 0.000 1.104 22 A CA -0.217 51.800 52.037 -0.034 0.000 0.768 22 A CB 1.044 20.028 19.000 -0.027 0.000 1.213 22 A HN 2.173 nan 8.150 nan 0.000 0.456 23 V N -0.065 119.864 119.914 0.025 0.000 3.001 23 V HA 0.937 5.062 4.120 0.009 0.000 0.314 23 V C -0.800 175.320 176.094 0.043 0.000 1.099 23 V CA -0.820 61.512 62.300 0.053 0.000 0.989 23 V CB 1.634 33.466 31.823 0.014 0.000 1.040 23 V HN 0.771 nan 8.190 nan 0.000 0.434 24 V N 3.144 123.085 119.914 0.046 0.000 2.623 24 V HA 0.770 4.895 4.120 0.009 0.000 0.304 24 V C -0.255 175.855 176.094 0.027 0.000 1.054 24 V CA -0.153 62.165 62.300 0.030 0.000 0.882 24 V CB 1.615 33.439 31.823 0.002 0.000 1.002 24 V HN 1.290 nan 8.190 nan 0.000 0.424 25 V N 0.093 120.024 119.914 0.028 0.000 2.962 25 V HA 0.688 4.814 4.120 0.009 0.000 0.313 25 V C -0.558 175.550 176.094 0.023 0.000 1.099 25 V CA -0.689 61.623 62.300 0.021 0.000 0.971 25 V CB 2.144 33.977 31.823 0.017 0.000 1.028 25 V HN 0.813 nan 8.190 nan 0.000 0.430 26 D N 1.630 122.040 120.400 0.016 0.000 2.341 26 D HA 0.154 4.799 4.640 0.009 0.000 0.245 26 D C 0.964 177.278 176.300 0.022 0.000 1.106 26 D CA 0.074 54.085 54.000 0.017 0.000 0.905 26 D CB 1.906 42.712 40.800 0.009 0.000 1.202 26 D HN 0.821 nan 8.370 nan 0.000 0.426 27 E N 2.134 122.352 120.200 0.029 0.000 2.114 27 E HA -0.256 4.099 4.350 0.009 0.000 0.199 27 E C 1.429 178.041 176.600 0.020 0.000 1.008 27 E CA 1.424 57.843 56.400 0.032 0.000 0.810 27 E CB 0.028 29.750 29.700 0.037 0.000 0.739 27 E HN 0.558 nan 8.360 nan 0.000 0.456 28 N N -0.349 118.361 118.700 0.015 0.000 2.289 28 N HA -0.090 4.655 4.740 0.009 0.000 0.184 28 N C 1.513 177.027 175.510 0.007 0.000 1.016 28 N CA 1.078 54.134 53.050 0.010 0.000 0.872 28 N CB 0.101 38.593 38.487 0.008 0.000 0.973 28 N HN -0.040 nan 8.380 nan 0.000 0.433 29 S N 0.412 116.117 115.700 0.007 0.000 2.524 29 S HA 0.144 4.620 4.470 0.009 0.000 0.216 29 S C 1.663 176.264 174.600 0.002 0.000 0.987 29 S CA -0.224 57.978 58.200 0.003 0.000 0.909 29 S CB 0.116 63.318 63.200 0.003 0.000 0.781 29 S HN 0.259 nan 8.310 nan 0.000 0.521 30 L N 2.133 123.359 121.223 0.005 0.000 2.013 30 L HA -0.105 4.240 4.340 0.009 0.000 0.212 30 L C -1.018 175.849 176.870 -0.005 0.000 1.073 30 L CA 1.740 56.581 54.840 0.002 0.000 0.753 30 L CB -1.231 40.832 42.059 0.006 0.000 0.890 30 L HN 0.190 nan 8.230 nan 0.000 0.432 31 P HA -0.233 nan 4.420 nan 0.000 0.216 31 P C 1.203 178.497 177.300 -0.010 0.000 1.154 31 P CA 1.610 64.706 63.100 -0.008 0.000 0.865 31 P CB -0.037 31.660 31.700 -0.005 0.000 0.789 32 K N -0.700 119.695 120.400 -0.008 0.000 2.113 32 K HA -0.152 4.173 4.320 0.009 0.000 0.208 32 K C 2.041 178.633 176.600 -0.012 0.000 1.047 32 K CA 1.240 57.522 56.287 -0.009 0.000 0.928 32 K CB -0.767 31.728 32.500 -0.009 0.000 0.716 32 K HN 0.217 nan 8.250 nan 0.000 0.446 33 L N 0.502 121.717 121.223 -0.014 0.000 2.083 33 L HA -0.189 4.157 4.340 0.009 0.000 0.209 33 L C 2.501 179.361 176.870 -0.016 0.000 1.083 33 L CA 1.084 55.914 54.840 -0.017 0.000 0.752 33 L CB -0.286 41.763 42.059 -0.016 0.000 0.899 33 L HN 0.170 nan 8.230 nan 0.000 0.433 34 E N 0.587 120.777 120.200 -0.017 0.000 2.107 34 E HA -0.188 4.167 4.350 0.009 0.000 0.191 34 E C 1.957 178.547 176.600 -0.016 0.000 0.982 34 E CA 1.084 57.472 56.400 -0.019 0.000 0.809 34 E CB 0.052 29.737 29.700 -0.024 0.000 0.756 34 E HN 0.410 nan 8.360 nan 0.000 0.459 35 E N 0.084 120.276 120.200 -0.013 0.000 2.118 35 E HA -0.175 4.180 4.350 0.009 0.000 0.195 35 E C 1.760 178.354 176.600 -0.009 0.000 0.992 35 E CA 1.034 57.428 56.400 -0.011 0.000 0.804 35 E CB -0.219 29.475 29.700 -0.009 0.000 0.741 35 E HN 0.331 nan 8.360 nan 0.000 0.458 36 L N 0.357 121.574 121.223 -0.010 0.000 2.610 36 L HA 0.012 4.358 4.340 0.009 0.000 0.232 36 L C 1.131 177.997 176.870 -0.007 0.000 1.149 36 L CA 0.438 55.273 54.840 -0.008 0.000 0.872 36 L CB -0.887 41.166 42.059 -0.010 0.000 0.992 36 L HN 0.131 nan 8.230 nan 0.000 0.447 37 K N -0.130 120.265 120.400 -0.009 0.000 3.278 37 K HA -0.180 4.145 4.320 0.009 0.000 0.270 37 K C 1.012 177.608 176.600 -0.006 0.000 0.955 37 K CA 1.037 57.319 56.287 -0.009 0.000 0.723 37 K CB -2.985 29.511 32.500 -0.007 0.000 1.382 37 K HN 0.417 nan 8.250 nan 0.000 0.461 38 V N -3.607 116.303 119.914 -0.007 0.000 2.427 38 V HA -0.087 4.038 4.120 0.009 0.000 0.248 38 V C 2.744 178.839 176.094 0.001 0.000 1.051 38 V CA 2.267 64.566 62.300 -0.002 0.000 1.048 38 V CB -1.073 30.747 31.823 -0.005 0.000 0.666 38 V HN 1.317 nan 8.190 nan 0.000 0.456 39 R N 0.495 120.992 120.500 -0.004 0.000 2.241 39 R HA -0.105 4.241 4.340 0.009 0.000 0.224 39 R C 1.572 177.870 176.300 -0.003 0.000 1.101 39 R CA 1.762 57.860 56.100 -0.004 0.000 0.995 39 R CB -1.425 28.863 30.300 -0.019 0.000 0.870 39 R HN 0.773 nan 8.270 nan 0.000 0.463 40 D N -0.355 120.043 120.400 -0.003 0.000 2.491 40 D HA 0.018 4.663 4.640 0.009 0.000 0.228 40 D C 0.922 177.224 176.300 0.003 0.000 1.183 40 D CA 0.860 54.858 54.000 -0.002 0.000 0.827 40 D CB 0.745 41.542 40.800 -0.005 0.000 0.989 40 D HN 0.568 nan 8.370 nan 0.000 0.494 41 S N -0.311 115.393 115.700 0.008 0.000 2.501 41 S HA -0.002 4.473 4.470 0.009 0.000 0.220 41 S C 1.718 176.326 174.600 0.014 0.000 0.997 41 S CA 0.139 58.346 58.200 0.013 0.000 0.919 41 S CB 0.300 63.512 63.200 0.020 0.000 0.778 41 S HN 0.055 nan 8.310 nan 0.000 0.523 42 K N 1.778 122.185 120.400 0.012 0.000 2.002 42 K HA -0.060 4.266 4.320 0.009 0.000 0.209 42 K C 2.798 179.401 176.600 0.006 0.000 1.048 42 K CA 1.778 58.071 56.287 0.010 0.000 0.930 42 K CB -0.561 31.944 32.500 0.008 0.000 0.714 42 K HN 0.523 nan 8.250 nan 0.000 0.438 43 K N 1.686 122.088 120.400 0.004 0.000 2.103 43 K HA -0.093 4.232 4.320 0.009 0.000 0.207 43 K C 1.080 177.682 176.600 0.003 0.000 1.048 43 K CA 1.273 57.561 56.287 0.002 0.000 0.930 43 K CB -1.372 31.129 32.500 0.000 0.000 0.716 43 K HN 0.142 nan 8.250 nan 0.000 0.444 44 L N 2.317 123.543 121.223 0.005 0.000 2.613 44 L HA -0.047 4.298 4.340 0.009 0.000 0.304 44 L C 0.816 177.689 176.870 0.005 0.000 1.266 44 L CA 0.086 54.930 54.840 0.006 0.000 0.868 44 L CB 0.154 42.219 42.059 0.010 0.000 1.111 44 L HN 0.626 nan 8.230 nan 0.000 0.515 45 T N 0.628 115.183 114.554 0.003 0.000 2.904 45 T HA 0.170 4.526 4.350 0.009 0.000 0.290 45 T C -1.456 173.243 174.700 -0.002 0.000 1.018 45 T CA -1.564 60.536 62.100 -0.000 0.000 1.075 45 T CB 1.051 69.918 68.868 -0.002 0.000 0.986 45 T HN 0.493 nan 8.240 nan 0.000 0.523 46 P HA -0.229 nan 4.420 nan 0.000 0.215 46 P C 1.109 178.398 177.300 -0.019 0.000 1.163 46 P CA 1.564 64.656 63.100 -0.013 0.000 0.894 46 P CB 0.114 31.803 31.700 -0.017 0.000 0.791 47 K N -0.399 119.990 120.400 -0.018 0.000 2.211 47 K HA -0.105 4.220 4.320 0.009 0.000 0.204 47 K C 2.479 179.072 176.600 -0.010 0.000 1.047 47 K CA 1.129 57.404 56.287 -0.020 0.000 0.935 47 K CB -0.293 32.198 32.500 -0.015 0.000 0.728 47 K HN 0.101 nan 8.250 nan 0.000 0.452 48 R N 0.467 120.966 120.500 -0.003 0.000 2.210 48 R HA 0.050 4.395 4.340 0.009 0.000 0.203 48 R C 2.192 178.501 176.300 0.015 0.000 1.010 48 R CA 0.416 56.519 56.100 0.006 0.000 1.008 48 R CB 0.133 30.436 30.300 0.005 0.000 0.923 48 R HN 0.064 nan 8.270 nan 0.000 0.469 49 R N 0.894 121.402 120.500 0.015 0.000 2.193 49 R HA -0.038 4.308 4.340 0.009 0.000 0.213 49 R C 1.094 177.429 176.300 0.057 0.000 1.055 49 R CA 0.998 57.118 56.100 0.033 0.000 0.995 49 R CB 0.256 30.572 30.300 0.027 0.000 0.893 49 R HN 0.223 nan 8.270 nan 0.000 0.459 50 E N 0.146 120.357 120.200 0.018 0.000 2.285 50 E HA -0.112 4.244 4.350 0.009 0.000 0.194 50 E C 1.430 178.082 176.600 0.087 0.000 0.997 50 E CA 0.433 56.836 56.400 0.006 0.000 0.845 50 E CB 0.201 29.849 29.700 -0.086 0.000 0.782 50 E HN 0.171 nan 8.360 nan 0.000 0.491 51 K N 1.079 121.513 120.400 0.056 0.000 2.026 51 K HA -0.087 4.238 4.320 0.009 0.000 0.208 51 K C 2.226 178.868 176.600 0.070 0.000 1.048 51 K CA 0.678 56.997 56.287 0.053 0.000 0.929 51 K CB -0.461 32.057 32.500 0.029 0.000 0.713 51 K HN 0.199 nan 8.250 nan 0.000 0.439 52 L N -0.078 121.188 121.223 0.072 0.000 2.017 52 L HA -0.179 4.167 4.340 0.009 0.000 0.208 52 L C 2.425 179.340 176.870 0.075 0.000 1.073 52 L CA 1.058 55.932 54.840 0.056 0.000 0.745 52 L CB -0.389 41.697 42.059 0.046 0.000 0.894 52 L HN 0.040 nan 8.230 nan 0.000 0.432 53 F N 1.253 121.176 119.950 -0.044 0.000 2.082 53 F HA -0.407 4.126 4.527 0.009 0.000 0.298 53 F C 2.385 178.137 175.800 -0.080 0.000 1.091 53 F CA 2.290 60.250 58.000 -0.067 0.000 1.230 53 F CB -0.260 38.703 39.000 -0.061 0.000 0.983 53 F HN 0.239 nan 8.300 nan 0.000 0.485 54 N N 0.249 119.055 118.700 0.176 0.000 2.207 54 N HA -0.122 4.623 4.740 0.009 0.000 0.182 54 N C 1.706 177.199 175.510 -0.028 0.000 1.020 54 N CA 1.460 54.546 53.050 0.060 0.000 0.858 54 N CB -0.526 38.033 38.487 0.121 0.000 0.991 54 N HN 0.511 nan 8.380 nan 0.000 0.427 55 E N 1.011 121.208 120.200 -0.005 0.000 2.130 55 E HA -0.142 4.213 4.350 0.009 0.000 0.196 55 E C 1.950 178.516 176.600 -0.056 0.000 0.998 55 E CA 0.764 57.152 56.400 -0.020 0.000 0.806 55 E CB -0.115 29.582 29.700 -0.006 0.000 0.738 55 E HN 0.401 nan 8.360 nan 0.000 0.459 56 I N 0.950 121.459 120.570 -0.102 0.000 2.193 56 I HA -0.246 3.929 4.170 0.009 0.000 0.240 56 I C 2.282 178.289 176.117 -0.184 0.000 1.084 56 I CA 0.926 62.138 61.300 -0.146 0.000 1.365 56 I CB -0.302 37.577 38.000 -0.202 0.000 1.064 56 I HN 0.095 nan 8.210 nan 0.000 0.410 57 L N 0.767 121.817 121.223 -0.288 0.000 2.447 57 L HA -0.125 4.220 4.340 0.009 0.000 0.225 57 L C 2.468 179.289 176.870 -0.082 0.000 1.148 57 L CA 1.080 55.758 54.840 -0.271 0.000 0.808 57 L CB -1.136 40.698 42.059 -0.376 0.000 0.928 57 L HN 0.350 nan 8.230 nan 0.000 0.448 58 G N 0.196 108.956 108.800 -0.065 0.000 2.411 58 G HA2 -0.114 3.851 3.960 0.009 0.000 0.213 58 G HA3 -0.114 3.851 3.960 0.009 0.000 0.213 58 G C 1.579 176.471 174.900 -0.013 0.000 1.166 58 G CA 0.836 45.923 45.100 -0.021 0.000 0.802 58 G HN 0.319 nan 8.290 nan 0.000 0.533 59 V N -0.843 119.055 119.914 -0.025 0.000 2.951 59 V HA 0.339 4.465 4.120 0.009 0.000 0.255 59 V C 1.318 177.409 176.094 -0.006 0.000 1.088 59 V CA -0.057 62.234 62.300 -0.015 0.000 1.109 59 V CB -0.674 31.137 31.823 -0.020 0.000 0.724 59 V HN 0.153 nan 8.190 nan 0.000 0.471 60 L N 1.346 122.566 121.223 -0.005 0.000 2.461 60 L HA 0.222 4.568 4.340 0.009 0.000 0.272 60 L C 1.107 178.002 176.870 0.042 0.000 1.197 60 L CA 0.155 55.010 54.840 0.025 0.000 0.836 60 L CB 0.290 42.380 42.059 0.052 0.000 1.105 60 L HN 0.143 nan 8.230 nan 0.000 0.477 61 D N -0.407 120.012 120.400 0.032 0.000 2.301 61 D HA 0.042 4.688 4.640 0.009 0.000 0.206 61 D C -0.148 176.154 176.300 0.002 0.000 0.979 61 D CA 0.788 54.795 54.000 0.012 0.000 0.874 61 D CB 0.366 41.165 40.800 -0.002 0.000 0.968 61 D HN 0.483 nan 8.370 nan 0.000 0.510 62 D N -2.014 118.401 120.400 0.025 0.000 2.671 62 D HA 0.309 4.955 4.640 0.009 0.000 0.273 62 D C -1.757 174.589 176.300 0.077 0.000 1.264 62 D CA -0.825 53.157 54.000 -0.031 0.000 0.788 62 D CB 1.068 41.822 40.800 -0.077 0.000 1.324 62 D HN -0.069 nan 8.370 nan 0.000 0.424 63 Y N -1.615 118.653 120.300 -0.053 0.000 2.687 63 Y HA 0.639 5.194 4.550 0.009 0.000 0.338 63 Y C -2.241 173.633 175.900 -0.042 0.000 1.189 63 Y CA -1.033 57.033 58.100 -0.056 0.000 1.097 63 Y CB 0.664 39.076 38.460 -0.080 0.000 1.342 63 Y HN 0.199 nan 8.280 nan 0.000 0.461 64 V N 3.649 123.680 119.914 0.196 0.000 2.655 64 V HA 0.466 4.592 4.120 0.009 0.000 0.301 64 V C -0.822 175.362 176.094 0.150 0.000 1.082 64 V CA -0.720 61.648 62.300 0.114 0.000 0.899 64 V CB 1.779 33.618 31.823 0.027 0.000 1.014 64 V HN 0.722 nan 8.190 nan 0.000 0.429 65 I N 5.684 126.356 120.570 0.171 0.000 2.354 65 I HA 0.427 4.602 4.170 0.009 0.000 0.286 65 I C -0.446 175.725 176.117 0.089 0.000 1.007 65 I CA -0.393 60.983 61.300 0.126 0.000 1.167 65 I CB 1.580 39.673 38.000 0.156 0.000 1.320 65 I HN 0.347 nan 8.210 nan 0.000 0.458 66 L N 6.892 128.154 121.223 0.065 0.000 2.264 66 L HA 0.388 4.733 4.340 0.009 0.000 0.289 66 L C -0.148 176.755 176.870 0.054 0.000 1.044 66 L CA -0.263 54.611 54.840 0.057 0.000 0.807 66 L CB 1.009 43.101 42.059 0.055 0.000 1.192 66 L HN 0.628 nan 8.230 nan 0.000 0.425 67 E N 5.523 125.751 120.200 0.046 0.000 2.092 67 E HA 0.427 4.783 4.350 0.009 0.000 0.271 67 E C -1.055 175.560 176.600 0.024 0.000 0.919 67 E CA -0.397 56.024 56.400 0.035 0.000 0.760 67 E CB 1.614 31.332 29.700 0.031 0.000 1.106 67 E HN 0.489 nan 8.360 nan 0.000 0.408 68 L N 4.282 125.516 121.223 0.019 0.000 2.331 68 L HA 0.583 4.928 4.340 0.009 0.000 0.268 68 L C -2.040 174.817 176.870 -0.021 0.000 1.015 68 L CA -2.309 52.534 54.840 0.005 0.000 0.807 68 L CB 1.006 43.073 42.059 0.013 0.000 1.293 68 L HN 0.371 nan 8.230 nan 0.000 0.451 69 P HA 0.248 nan 4.420 nan 0.000 0.274 69 P C -2.683 174.566 177.300 -0.085 0.000 1.237 69 P CA -1.285 61.782 63.100 -0.056 0.000 0.793 69 P CB 0.049 31.719 31.700 -0.050 0.000 0.977 70 P HA 0.148 nan 4.420 nan 0.000 0.280 70 P C -0.503 176.711 177.300 -0.143 0.000 1.278 70 P CA 0.177 63.196 63.100 -0.134 0.000 0.787 70 P CB 0.117 31.725 31.700 -0.153 0.000 1.163 71 D N -1.174 119.135 120.400 -0.153 0.000 2.253 71 D HA 0.260 4.905 4.640 0.009 0.000 0.249 71 D C -0.231 175.990 176.300 -0.132 0.000 1.049 71 D CA -0.362 53.545 54.000 -0.154 0.000 0.929 71 D CB 0.437 41.154 40.800 -0.138 0.000 1.176 71 D HN -0.103 nan 8.370 nan 0.000 0.437 72 V N 1.931 121.777 119.914 -0.114 0.000 3.096 72 V HA -0.008 4.118 4.120 0.009 0.000 0.306 72 V C 0.609 176.641 176.094 -0.103 0.000 1.088 72 V CA -0.549 61.693 62.300 -0.098 0.000 1.129 72 V CB 0.409 32.193 31.823 -0.065 0.000 1.014 72 V HN 0.373 nan 8.190 nan 0.000 0.486 73 I N 3.218 123.712 120.570 -0.126 0.000 2.742 73 I HA 0.114 4.289 4.170 0.009 0.000 0.287 73 I C 1.458 177.526 176.117 -0.081 0.000 1.186 73 I CA 1.087 62.303 61.300 -0.139 0.000 1.417 73 I CB -1.213 36.662 38.000 -0.210 0.000 1.377 73 I HN 0.989 nan 8.210 nan 0.000 0.556 74 G N 4.612 113.376 108.800 -0.061 0.000 2.305 74 G HA2 -0.266 3.699 3.960 0.009 0.000 0.287 74 G HA3 -0.266 3.699 3.960 0.009 0.000 0.287 74 G C 0.458 175.346 174.900 -0.020 0.000 1.036 74 G CA 0.577 45.659 45.100 -0.030 0.000 0.887 74 G HN 0.802 nan 8.290 nan 0.000 0.505 75 S N -0.068 115.614 115.700 -0.030 0.000 2.414 75 S HA 0.378 4.854 4.470 0.009 0.000 0.290 75 S C 1.461 176.065 174.600 0.007 0.000 1.160 75 S CA 0.379 58.566 58.200 -0.021 0.000 1.069 75 S CB 0.103 63.269 63.200 -0.057 0.000 1.012 75 S HN 0.839 nan 8.310 nan 0.000 0.510 76 R N 3.403 123.921 120.500 0.031 0.000 3.121 76 R HA -0.207 4.138 4.340 0.009 0.000 0.233 76 R C 0.581 176.916 176.300 0.058 0.000 0.884 76 R CA 1.140 57.274 56.100 0.057 0.000 0.600 76 R CB -1.453 28.908 30.300 0.103 0.000 1.023 76 R HN 0.838 nan 8.270 nan 0.000 0.482 77 E N -0.697 119.524 120.200 0.036 0.000 2.331 77 E HA -0.114 4.241 4.350 0.009 0.000 0.199 77 E C 1.053 177.678 176.600 0.042 0.000 1.008 77 E CA 0.813 57.234 56.400 0.036 0.000 0.843 77 E CB 0.000 29.714 29.700 0.024 0.000 0.761 77 E HN 0.608 nan 8.360 nan 0.000 0.507 78 G N 1.748 110.572 108.800 0.041 0.000 2.367 78 G HA2 0.038 4.004 3.960 0.009 0.000 0.282 78 G HA3 0.038 4.004 3.960 0.009 0.000 0.282 78 G C 0.025 174.954 174.900 0.047 0.000 1.140 78 G CA -0.124 44.998 45.100 0.037 0.000 1.088 78 G HN 0.019 nan 8.290 nan 0.000 0.431 79 T N 1.763 116.343 114.554 0.043 0.000 3.506 79 T HA -0.232 4.123 4.350 0.009 0.000 0.407 79 T C 1.335 176.082 174.700 0.079 0.000 0.766 79 T CA 0.647 62.777 62.100 0.049 0.000 2.070 79 T CB -1.226 67.664 68.868 0.038 0.000 1.712 79 T HN 0.518 nan 8.240 nan 0.000 0.692 80 L N 0.943 122.220 121.223 0.091 0.000 2.549 80 L HA -0.039 4.306 4.340 0.009 0.000 0.229 80 L C 2.164 179.148 176.870 0.189 0.000 1.158 80 L CA 1.619 56.542 54.840 0.140 0.000 0.842 80 L CB -0.264 41.852 42.059 0.094 0.000 0.952 80 L HN 0.748 nan 8.230 nan 0.000 0.452 81 N N -1.398 117.380 118.700 0.131 0.000 2.535 81 N HA -0.145 4.601 4.740 0.009 0.000 0.203 81 N C 0.898 176.486 175.510 0.130 0.000 1.301 81 N CA -0.006 53.118 53.050 0.123 0.000 0.859 81 N CB 0.028 38.554 38.487 0.065 0.000 1.055 81 N HN 0.458 nan 8.380 nan 0.000 0.457 82 E N -0.184 120.106 120.200 0.151 0.000 2.358 82 E HA -0.064 4.291 4.350 0.009 0.000 0.195 82 E C 0.263 176.802 176.600 -0.101 0.000 1.010 82 E CA 0.687 57.087 56.400 -0.000 0.000 0.856 82 E CB -0.018 29.631 29.700 -0.085 0.000 0.795 82 E HN 0.531 nan 8.360 nan 0.000 0.504 83 F N 1.042 120.999 119.950 0.012 0.000 2.754 83 F HA 0.084 4.617 4.527 0.009 0.000 0.297 83 F C 2.077 177.887 175.800 0.016 0.000 1.122 83 F CA 0.129 58.139 58.000 0.017 0.000 1.400 83 F CB 0.222 39.242 39.000 0.034 0.000 1.117 83 F HN -0.118 nan 8.300 nan 0.000 0.587 84 E N 0.616 120.907 120.200 0.152 0.000 2.048 84 E HA -0.208 4.147 4.350 0.009 0.000 0.202 84 E C 2.479 178.991 176.600 -0.145 0.000 1.021 84 E CA 1.866 58.251 56.400 -0.024 0.000 0.825 84 E CB -0.744 28.938 29.700 -0.031 0.000 0.756 84 E HN 0.222 nan 8.360 nan 0.000 0.454 85 V N 1.328 121.142 119.914 -0.167 0.000 2.295 85 V HA -0.249 3.876 4.120 0.009 0.000 0.246 85 V C 2.466 178.507 176.094 -0.089 0.000 1.049 85 V CA 2.093 64.210 62.300 -0.304 0.000 1.024 85 V CB -0.544 31.043 31.823 -0.395 0.000 0.648 85 V HN 0.294 nan 8.190 nan 0.000 0.447 86 E N 0.284 120.463 120.200 -0.034 0.000 2.051 86 E HA -0.241 4.115 4.350 0.009 0.000 0.192 86 E C 2.121 178.798 176.600 0.127 0.000 0.991 86 E CA 1.455 57.870 56.400 0.026 0.000 0.799 86 E CB -0.065 29.644 29.700 0.015 0.000 0.748 86 E HN 0.587 nan 8.360 nan 0.000 0.449 87 N N -0.006 118.821 118.700 0.213 0.000 2.120 87 N HA -0.137 4.608 4.740 0.009 0.000 0.188 87 N C 1.616 177.339 175.510 0.355 0.000 1.024 87 N CA 0.871 54.088 53.050 0.277 0.000 0.852 87 N CB -0.427 38.254 38.487 0.323 0.000 1.003 87 N HN 0.149 nan 8.380 nan 0.000 0.424 88 F N 1.552 121.552 119.950 0.084 0.000 2.102 88 F HA -0.010 4.524 4.527 0.011 0.000 0.298 88 F C 2.406 178.231 175.800 0.043 0.000 1.105 88 F CA 0.514 58.561 58.000 0.078 0.000 1.239 88 F CB -1.100 37.957 39.000 0.096 0.000 0.991 88 F HN -0.004 nan 8.300 nan 0.000 0.474 89 A N -0.288 122.655 122.820 0.204 0.000 1.883 89 A HA -0.265 4.060 4.320 0.009 0.000 0.217 89 A C 2.251 179.892 177.584 0.095 0.000 1.186 89 A CA 2.035 54.123 52.037 0.086 0.000 0.624 89 A CB -0.825 18.182 19.000 0.011 0.000 0.822 89 A HN 0.268 nan 8.150 nan 0.000 0.444 90 K N -0.373 120.088 120.400 0.102 0.000 2.015 90 K HA -0.205 4.120 4.320 0.009 0.000 0.220 90 K C 2.242 178.894 176.600 0.085 0.000 1.055 90 K CA 1.919 58.260 56.287 0.090 0.000 0.951 90 K CB -0.522 32.038 32.500 0.099 0.000 0.725 90 K HN 0.448 nan 8.250 nan 0.000 0.449 91 A N 0.663 123.533 122.820 0.083 0.000 1.859 91 A HA -0.214 4.111 4.320 0.009 0.000 0.217 91 A C 2.226 179.848 177.584 0.063 0.000 1.198 91 A CA 1.948 54.017 52.037 0.052 0.000 0.629 91 A CB -1.003 18.000 19.000 0.005 0.000 0.830 91 A HN 0.309 nan 8.150 nan 0.000 0.446 92 L N -0.088 121.187 121.223 0.087 0.000 2.051 92 L HA -0.256 4.089 4.340 0.009 0.000 0.214 92 L C 1.927 178.934 176.870 0.229 0.000 1.076 92 L CA 1.500 56.434 54.840 0.157 0.000 0.758 92 L CB -0.660 41.519 42.059 0.200 0.000 0.890 92 L HN 0.432 nan 8.230 nan 0.000 0.433 93 N N -0.804 118.026 118.700 0.216 0.000 2.609 93 N HA -0.087 4.659 4.740 0.009 0.000 0.190 93 N C 1.622 177.195 175.510 0.105 0.000 1.157 93 N CA 0.783 53.966 53.050 0.222 0.000 0.918 93 N CB 0.139 38.717 38.487 0.153 0.000 0.978 93 N HN 0.254 nan 8.380 nan 0.000 0.448 94 S N 0.126 115.865 115.700 0.064 0.000 2.503 94 S HA 0.211 4.686 4.470 0.009 0.000 0.215 94 S C 0.852 175.439 174.600 -0.022 0.000 1.003 94 S CA -0.328 57.883 58.200 0.019 0.000 0.910 94 S CB 0.580 63.792 63.200 0.020 0.000 0.790 94 S HN 0.206 nan 8.310 nan 0.000 0.514 95 L N 2.192 123.396 121.223 -0.032 0.000 2.525 95 L HA 0.062 4.407 4.340 0.009 0.000 0.278 95 L C 1.470 178.266 176.870 -0.124 0.000 1.218 95 L CA -0.105 54.684 54.840 -0.085 0.000 0.878 95 L CB 0.485 42.487 42.059 -0.094 0.000 1.127 95 L HN 0.056 nan 8.230 nan 0.000 0.492 96 K N 2.437 122.762 120.400 -0.126 0.000 1.991 96 K HA 0.006 4.332 4.320 0.009 0.000 0.207 96 K C 0.151 176.664 176.600 -0.145 0.000 1.045 96 K CA 0.645 56.859 56.287 -0.122 0.000 0.937 96 K CB 0.164 32.595 32.500 -0.114 0.000 0.720 96 K HN 0.394 nan 8.250 nan 0.000 0.438 97 V N 3.775 123.606 119.914 -0.139 0.000 2.405 97 V HA 0.085 4.210 4.120 0.009 0.000 0.264 97 V C -0.315 175.657 176.094 -0.202 0.000 1.048 97 V CA -0.465 61.751 62.300 -0.140 0.000 0.966 97 V CB 0.845 32.610 31.823 -0.096 0.000 1.015 97 V HN 0.208 nan 8.190 nan 0.000 0.477 98 K N 7.421 127.652 120.400 -0.281 0.000 2.298 98 K HA 0.372 4.698 4.320 0.009 0.000 0.280 98 K C -2.177 174.270 176.600 -0.254 0.000 1.032 98 K CA -1.788 54.215 56.287 -0.472 0.000 0.958 98 K CB 0.901 33.007 32.500 -0.657 0.000 0.978 98 K HN 0.406 nan 8.250 nan 0.000 0.472 99 P HA 0.244 nan 4.420 nan 0.000 0.279 99 P C -0.377 176.950 177.300 0.045 0.000 1.252 99 P CA -0.367 62.721 63.100 -0.020 0.000 0.811 99 P CB 1.201 32.924 31.700 0.039 0.000 1.035 100 D N -0.468 119.959 120.400 0.045 0.000 2.301 100 D HA 0.090 4.736 4.640 0.009 0.000 0.206 100 D C 0.270 176.593 176.300 0.038 0.000 0.979 100 D CA 0.987 55.017 54.000 0.050 0.000 0.874 100 D CB 0.643 41.464 40.800 0.034 0.000 0.968 100 D HN 0.116 nan 8.370 nan 0.000 0.510 101 V N 1.381 121.310 119.914 0.025 0.000 2.841 101 V HA 0.418 4.544 4.120 0.009 0.000 0.310 101 V C -0.445 175.597 176.094 -0.087 0.000 1.090 101 V CA -0.794 61.463 62.300 -0.071 0.000 0.930 101 V CB 2.924 34.685 31.823 -0.104 0.000 1.014 101 V HN -0.126 nan 8.190 nan 0.000 0.425 102 I N 3.329 123.774 120.570 -0.207 0.000 2.465 102 I HA 0.515 4.690 4.170 0.009 0.000 0.291 102 I C -1.487 174.421 176.117 -0.348 0.000 1.014 102 I CA -0.590 60.629 61.300 -0.134 0.000 1.093 102 I CB 2.050 40.035 38.000 -0.025 0.000 1.267 102 I HN 0.538 nan 8.210 nan 0.000 0.431 103 Y N 4.778 125.001 120.300 -0.129 0.000 2.328 103 Y HA 0.693 5.248 4.550 0.008 0.000 0.333 103 Y C 0.338 176.153 175.900 -0.140 0.000 0.958 103 Y CA -0.586 57.339 58.100 -0.291 0.000 1.167 103 Y CB 1.754 39.866 38.460 -0.579 0.000 1.151 103 Y HN 0.584 nan 8.280 nan 0.000 0.470 104 A N 1.718 124.577 122.820 0.065 0.000 2.288 104 A HA 0.605 4.930 4.320 0.009 0.000 0.328 104 A C -1.187 176.501 177.584 0.173 0.000 1.123 104 A CA -0.669 51.505 52.037 0.228 0.000 0.861 104 A CB 1.039 20.316 19.000 0.461 0.000 1.272 104 A HN 0.581 nan 8.150 nan 0.000 0.490 105 D N 0.477 121.031 120.400 0.256 0.000 2.392 105 D HA 0.552 5.198 4.640 0.009 0.000 0.228 105 D C 0.055 176.255 176.300 -0.167 0.000 1.074 105 D CA 0.055 54.112 54.000 0.095 0.000 0.838 105 D CB 1.306 42.204 40.800 0.163 0.000 1.067 105 D HN 0.697 nan 8.370 nan 0.000 0.511 106 A N 2.780 125.364 122.820 -0.393 0.000 2.351 106 A HA 0.613 4.939 4.320 0.009 0.000 0.257 106 A C 0.143 177.473 177.584 -0.424 0.000 1.087 106 A CA -0.307 51.241 52.037 -0.816 0.000 0.798 106 A CB 0.703 19.265 19.000 -0.730 0.000 1.033 106 A HN 0.637 nan 8.150 nan 0.000 0.488 107 A N 2.508 125.051 122.820 -0.461 0.000 3.000 107 A HA 0.507 4.833 4.320 0.009 0.000 0.315 107 A C 0.368 177.936 177.584 -0.027 0.000 1.434 107 A CA 0.128 52.071 52.037 -0.156 0.000 1.108 107 A CB -1.037 17.881 19.000 -0.138 0.000 1.171 107 A HN 1.689 nan 8.150 nan 0.000 0.524 108 D N -0.596 119.876 120.400 0.120 0.000 2.913 108 D HA -0.219 4.426 4.640 0.009 0.000 0.228 108 D C 0.099 176.456 176.300 0.093 0.000 1.180 108 D CA 1.340 55.373 54.000 0.055 0.000 0.761 108 D CB -2.550 38.213 40.800 -0.062 0.000 1.085 108 D HN 0.936 nan 8.370 nan 0.000 0.420 109 V N -4.852 115.142 119.914 0.134 0.000 3.302 109 V HA 0.523 4.648 4.120 0.009 0.000 0.316 109 V C 0.687 176.877 176.094 0.161 0.000 1.111 109 V CA -0.722 61.644 62.300 0.108 0.000 1.029 109 V CB 1.259 33.138 31.823 0.093 0.000 1.170 109 V HN 0.060 nan 8.190 nan 0.000 0.452 110 D N 0.675 121.147 120.400 0.120 0.000 2.356 110 D HA 0.032 4.677 4.640 0.009 0.000 0.272 110 D C 1.198 177.554 176.300 0.094 0.000 1.337 110 D CA 0.669 54.733 54.000 0.106 0.000 0.970 110 D CB 0.546 41.391 40.800 0.076 0.000 1.092 110 D HN 0.709 nan 8.370 nan 0.000 0.516 111 E N 2.808 123.032 120.200 0.040 0.000 2.055 111 E HA -0.309 4.046 4.350 0.009 0.000 0.209 111 E C 1.471 178.101 176.600 0.050 0.000 1.036 111 E CA 1.458 57.832 56.400 -0.043 0.000 0.849 111 E CB -0.042 29.582 29.700 -0.126 0.000 0.767 111 E HN 0.698 nan 8.360 nan 0.000 0.461 112 E N 0.830 121.055 120.200 0.041 0.000 2.160 112 E HA -0.258 4.097 4.350 0.009 0.000 0.195 112 E C 2.203 178.826 176.600 0.038 0.000 0.991 112 E CA 0.975 57.397 56.400 0.035 0.000 0.810 112 E CB 0.032 29.747 29.700 0.026 0.000 0.742 112 E HN 0.084 nan 8.360 nan 0.000 0.466 113 R N -0.650 119.884 120.500 0.056 0.000 2.062 113 R HA -0.109 4.236 4.340 0.009 0.000 0.226 113 R C 2.231 178.558 176.300 0.043 0.000 1.125 113 R CA 1.155 57.279 56.100 0.039 0.000 0.966 113 R CB -0.383 29.944 30.300 0.045 0.000 0.861 113 R HN 0.211 nan 8.270 nan 0.000 0.433 114 F N 1.247 121.164 119.950 -0.055 0.000 2.065 114 F HA -0.246 4.284 4.527 0.005 0.000 0.298 114 F C 2.167 177.924 175.800 -0.072 0.000 1.112 114 F CA 2.007 59.963 58.000 -0.073 0.000 1.212 114 F CB -0.519 38.430 39.000 -0.086 0.000 0.975 114 F HN 0.137 nan 8.300 nan 0.000 0.476 115 A N 0.460 123.344 122.820 0.107 0.000 1.933 115 A HA -0.211 4.114 4.320 0.009 0.000 0.218 115 A C 2.432 179.959 177.584 -0.094 0.000 1.175 115 A CA 1.692 53.729 52.037 0.001 0.000 0.628 115 A CB -0.827 18.187 19.000 0.023 0.000 0.814 115 A HN 0.447 nan 8.150 nan 0.000 0.444 116 R N 0.183 120.637 120.500 -0.077 0.000 2.062 116 R HA -0.134 4.212 4.340 0.009 0.000 0.231 116 R C 1.914 178.134 176.300 -0.133 0.000 1.136 116 R CA 1.864 57.910 56.100 -0.090 0.000 0.948 116 R CB -0.490 29.775 30.300 -0.059 0.000 0.845 116 R HN 0.705 nan 8.270 nan 0.000 0.430 117 E N 0.724 120.827 120.200 -0.161 0.000 2.118 117 E HA -0.223 4.133 4.350 0.009 0.000 0.195 117 E C 2.062 178.514 176.600 -0.246 0.000 0.992 117 E CA 1.175 57.459 56.400 -0.194 0.000 0.804 117 E CB -0.247 29.326 29.700 -0.212 0.000 0.741 117 E HN 0.183 nan 8.360 nan 0.000 0.458 118 L N 1.106 122.128 121.223 -0.334 0.000 1.994 118 L HA -0.053 4.293 4.340 0.009 0.000 0.208 118 L C 2.327 179.063 176.870 -0.224 0.000 1.071 118 L CA 2.287 56.933 54.840 -0.323 0.000 0.745 118 L CB -0.981 40.848 42.059 -0.383 0.000 0.892 118 L HN 0.096 nan 8.230 nan 0.000 0.431 119 G N -1.108 107.572 108.800 -0.200 0.000 2.469 119 G HA2 -0.277 3.689 3.960 0.009 0.000 0.220 119 G HA3 -0.277 3.689 3.960 0.009 0.000 0.220 119 G C 1.392 176.168 174.900 -0.206 0.000 1.136 119 G CA 0.946 45.926 45.100 -0.201 0.000 0.759 119 G HN 0.596 nan 8.290 nan 0.000 0.562 120 E N -0.269 119.829 120.200 -0.170 0.000 2.358 120 E HA 0.028 4.384 4.350 0.009 0.000 0.195 120 E C 2.471 178.984 176.600 -0.145 0.000 1.010 120 E CA -0.037 56.276 56.400 -0.145 0.000 0.856 120 E CB 0.091 29.720 29.700 -0.118 0.000 0.795 120 E HN 0.154 nan 8.360 nan 0.000 0.504 121 R N 0.355 120.759 120.500 -0.161 0.000 2.210 121 R HA 0.145 4.490 4.340 0.009 0.000 0.203 121 R C 0.930 177.143 176.300 -0.144 0.000 1.010 121 R CA 0.149 56.169 56.100 -0.134 0.000 1.008 121 R CB -0.138 30.087 30.300 -0.125 0.000 0.923 121 R HN 0.158 nan 8.270 nan 0.000 0.469 122 L N 1.868 122.950 121.223 -0.234 0.000 2.473 122 L HA 0.033 4.379 4.340 0.009 0.000 0.268 122 L C 1.286 177.998 176.870 -0.264 0.000 1.215 122 L CA 0.236 54.862 54.840 -0.356 0.000 0.823 122 L CB 0.254 41.835 42.059 -0.797 0.000 1.099 122 L HN 0.291 nan 8.230 nan 0.000 0.483 123 N N 0.589 119.203 118.700 -0.144 0.000 2.251 123 N HA 0.151 4.897 4.740 0.009 0.000 0.217 123 N C -0.599 174.966 175.510 0.092 0.000 1.124 123 N CA -0.364 52.685 53.050 -0.002 0.000 0.843 123 N CB 0.355 38.888 38.487 0.076 0.000 1.024 123 N HN 0.429 nan 8.380 nan 0.000 0.501 124 F N -1.696 118.242 119.950 -0.021 0.000 2.601 124 F HA 0.500 5.034 4.527 0.011 0.000 0.309 124 F C -0.628 175.157 175.800 -0.025 0.000 1.089 124 F CA -1.472 56.516 58.000 -0.021 0.000 0.940 124 F CB 1.228 40.217 39.000 -0.019 0.000 1.273 124 F HN -0.252 nan 8.300 nan 0.000 0.450 125 E N 1.999 122.264 120.200 0.109 0.000 2.290 125 E HA 0.573 4.929 4.350 0.009 0.000 0.277 125 E C -1.038 175.625 176.600 0.106 0.000 1.035 125 E CA 0.072 56.486 56.400 0.024 0.000 0.873 125 E CB 1.216 30.936 29.700 0.033 0.000 1.029 125 E HN 1.025 nan 8.360 nan 0.000 0.419 126 A N 4.284 127.103 122.820 -0.002 0.000 2.608 126 A HA 0.279 4.604 4.320 0.009 0.000 0.292 126 A C -0.917 176.644 177.584 -0.038 0.000 1.066 126 A CA -0.741 51.324 52.037 0.047 0.000 0.676 126 A CB 1.136 20.254 19.000 0.197 0.000 1.277 126 A HN 0.661 nan 8.150 nan 0.000 0.413 127 E N 0.760 120.936 120.200 -0.040 0.000 2.289 127 E HA 0.519 4.875 4.350 0.009 0.000 0.278 127 E C -1.268 175.247 176.600 -0.141 0.000 1.032 127 E CA -0.239 56.109 56.400 -0.087 0.000 0.854 127 E CB 0.944 30.593 29.700 -0.086 0.000 1.046 127 E HN 0.414 nan 8.360 nan 0.000 0.409 128 V N 5.432 125.259 119.914 -0.145 0.000 2.487 128 V HA 0.354 4.479 4.120 0.009 0.000 0.298 128 V C -0.467 175.526 176.094 -0.168 0.000 1.028 128 V CA -0.748 61.453 62.300 -0.165 0.000 0.860 128 V CB 1.598 33.352 31.823 -0.115 0.000 0.991 128 V HN 0.560 nan 8.190 nan 0.000 0.427 129 V N 2.109 121.873 119.914 -0.251 0.000 2.623 129 V HA 1.054 5.179 4.120 0.009 0.000 0.304 129 V C -0.304 175.706 176.094 -0.140 0.000 1.054 129 V CA -0.463 61.724 62.300 -0.188 0.000 0.882 129 V CB 1.379 33.062 31.823 -0.233 0.000 1.002 129 V HN 1.143 nan 8.190 nan 0.000 0.424 130 A N 4.663 127.471 122.820 -0.020 0.000 2.479 130 A HA 1.086 5.412 4.320 0.009 0.000 0.296 130 A C -0.562 176.997 177.584 -0.042 0.000 1.121 130 A CA -0.581 51.463 52.037 0.012 0.000 0.743 130 A CB 2.205 21.304 19.000 0.165 0.000 1.323 130 A HN 1.488 nan 8.150 nan 0.000 0.415 131 K N 0.684 121.023 120.400 -0.103 0.000 2.703 131 K HA 0.279 4.604 4.320 0.009 0.000 0.285 131 K C -1.404 175.056 176.600 -0.233 0.000 1.014 131 K CA -0.966 55.177 56.287 -0.241 0.000 0.858 131 K CB 0.228 32.715 32.500 -0.021 0.000 1.467 131 K HN 0.771 nan 8.250 nan 0.000 0.383 132 H N 2.171 121.241 119.070 -0.001 0.000 3.064 132 H HA 0.015 4.573 4.556 0.003 0.000 0.329 132 H C -0.264 175.083 175.328 0.031 0.000 1.020 132 H CA 0.690 56.729 56.048 -0.015 0.000 1.402 132 H CB 0.296 30.046 29.762 -0.019 0.000 1.379 132 H HN 0.605 nan 8.280 nan 0.000 0.594 133 K N 0.588 121.064 120.400 0.127 0.000 3.451 133 K HA -0.208 4.118 4.320 0.009 0.000 0.273 133 K C 0.775 177.449 176.600 0.124 0.000 0.944 133 K CA 0.395 56.743 56.287 0.102 0.000 0.734 133 K CB -1.141 31.409 32.500 0.083 0.000 1.437 133 K HN 0.774 nan 8.250 nan 0.000 0.454 134 A N 0.994 123.909 122.820 0.158 0.000 2.067 134 A HA -0.143 4.182 4.320 0.009 0.000 0.217 134 A C 1.712 179.455 177.584 0.264 0.000 1.156 134 A CA 1.546 53.755 52.037 0.287 0.000 0.683 134 A CB -0.136 19.028 19.000 0.272 0.000 0.808 134 A HN 0.664 nan 8.150 nan 0.000 0.455 135 D N 0.297 120.789 120.400 0.154 0.000 2.218 135 D HA -0.161 4.484 4.640 0.009 0.000 0.204 135 D C 0.888 177.230 176.300 0.071 0.000 0.976 135 D CA 1.318 55.385 54.000 0.112 0.000 0.853 135 D CB -0.443 40.404 40.800 0.079 0.000 0.939 135 D HN 0.417 nan 8.370 nan 0.000 0.481 136 D N -0.146 120.285 120.400 0.052 0.000 2.289 136 D HA 0.055 4.701 4.640 0.009 0.000 0.207 136 D C 2.087 178.358 176.300 -0.047 0.000 0.966 136 D CA 0.423 54.426 54.000 0.005 0.000 0.868 136 D CB 0.437 41.238 40.800 0.003 0.000 0.943 136 D HN 0.379 nan 8.370 nan 0.000 0.514 137 I N -0.467 120.065 120.570 -0.064 0.000 2.499 137 I HA -0.038 4.137 4.170 0.009 0.000 0.243 137 I C 0.272 176.128 176.117 -0.435 0.000 1.085 137 I CA 0.424 61.535 61.300 -0.316 0.000 1.422 137 I CB 0.023 37.718 38.000 -0.507 0.000 1.165 137 I HN -0.242 nan 8.210 nan 0.000 0.440 138 F N 1.220 121.126 119.950 -0.073 0.000 2.420 138 F HA 0.337 4.868 4.527 0.006 0.000 0.342 138 F C -1.794 173.942 175.800 -0.105 0.000 1.113 138 F CA -2.529 55.381 58.000 -0.150 0.000 1.059 138 F CB 0.059 38.899 39.000 -0.267 0.000 1.128 138 F HN -0.257 nan 8.300 nan 0.000 0.475 139 P HA -0.175 nan 4.420 nan 0.000 0.216 139 P C 1.999 179.314 177.300 0.025 0.000 1.153 139 P CA 0.989 64.098 63.100 0.016 0.000 0.848 139 P CB 0.296 31.988 31.700 -0.012 0.000 0.787 140 V N -0.204 119.722 119.914 0.019 0.000 2.392 140 V HA -0.196 3.929 4.120 0.009 0.000 0.249 140 V C 2.092 178.208 176.094 0.037 0.000 1.059 140 V CA 1.940 64.251 62.300 0.019 0.000 1.051 140 V CB -0.870 30.967 31.823 0.022 0.000 0.658 140 V HN -0.092 nan 8.190 nan 0.000 0.455 141 V N -0.688 119.268 119.914 0.071 0.000 2.548 141 V HA -0.157 3.969 4.120 0.009 0.000 0.249 141 V C 2.638 178.773 176.094 0.069 0.000 1.055 141 V CA 2.031 64.380 62.300 0.082 0.000 1.065 141 V CB -0.361 31.547 31.823 0.140 0.000 0.681 141 V HN 0.641 nan 8.190 nan 0.000 0.462 142 S N 0.293 116.034 115.700 0.068 0.000 2.343 142 S HA -0.193 4.283 4.470 0.009 0.000 0.219 142 S C 2.233 176.846 174.600 0.022 0.000 1.033 142 S CA 1.709 59.937 58.200 0.045 0.000 1.014 142 S CB -0.392 62.828 63.200 0.033 0.000 0.915 142 S HN 0.598 nan 8.310 nan 0.000 0.435 143 A N 1.497 124.320 122.820 0.005 0.000 1.917 143 A HA 0.041 4.366 4.320 0.009 0.000 0.219 143 A C 2.454 180.015 177.584 -0.037 0.000 1.182 143 A CA 2.173 54.195 52.037 -0.025 0.000 0.633 143 A CB -1.439 17.536 19.000 -0.042 0.000 0.819 143 A HN 0.789 nan 8.150 nan 0.000 0.448 144 A N -0.403 122.404 122.820 -0.021 0.000 1.902 144 A HA -0.118 4.208 4.320 0.009 0.000 0.217 144 A C 2.527 180.105 177.584 -0.009 0.000 1.181 144 A CA 2.342 54.362 52.037 -0.028 0.000 0.623 144 A CB -1.008 17.978 19.000 -0.024 0.000 0.818 144 A HN 0.919 nan 8.150 nan 0.000 0.443 145 S N -0.459 115.250 115.700 0.016 0.000 2.419 145 S HA -0.095 4.381 4.470 0.009 0.000 0.233 145 S C 1.866 176.495 174.600 0.048 0.000 1.016 145 S CA 1.301 59.524 58.200 0.038 0.000 0.974 145 S CB -0.597 62.634 63.200 0.051 0.000 0.786 145 S HN 0.479 nan 8.310 nan 0.000 0.492 146 I N 1.045 121.640 120.570 0.042 0.000 2.286 146 I HA -0.110 4.066 4.170 0.009 0.000 0.245 146 I C 2.299 178.499 176.117 0.138 0.000 1.104 146 I CA 0.972 62.316 61.300 0.074 0.000 1.397 146 I CB -0.312 37.723 38.000 0.058 0.000 1.072 146 I HN 0.313 nan 8.210 nan 0.000 0.417 147 L N 0.533 121.806 121.223 0.083 0.000 2.042 147 L HA -0.236 4.109 4.340 0.009 0.000 0.210 147 L C 2.871 179.856 176.870 0.192 0.000 1.076 147 L CA 1.477 56.407 54.840 0.151 0.000 0.749 147 L CB -0.888 41.119 42.059 -0.086 0.000 0.893 147 L HN 0.269 nan 8.230 nan 0.000 0.432 148 A N 0.562 123.442 122.820 0.100 0.000 1.845 148 A HA -0.268 4.057 4.320 0.009 0.000 0.215 148 A C 2.312 179.950 177.584 0.089 0.000 1.195 148 A CA 2.076 54.164 52.037 0.086 0.000 0.616 148 A CB -0.498 18.541 19.000 0.064 0.000 0.832 148 A HN 0.277 nan 8.150 nan 0.000 0.443 149 K N -0.084 120.366 120.400 0.085 0.000 2.015 149 K HA -0.165 4.160 4.320 0.009 0.000 0.216 149 K C 1.704 178.331 176.600 0.045 0.000 1.052 149 K CA 2.349 58.676 56.287 0.068 0.000 0.937 149 K CB -0.926 31.611 32.500 0.062 0.000 0.719 149 K HN 0.180 nan 8.250 nan 0.000 0.446 150 V N 0.695 120.638 119.914 0.048 0.000 2.231 150 V HA -0.340 3.785 4.120 0.009 0.000 0.248 150 V C 2.290 178.330 176.094 -0.090 0.000 1.054 150 V CA 2.584 64.846 62.300 -0.064 0.000 1.015 150 V CB -1.158 30.543 31.823 -0.203 0.000 0.638 150 V HN 0.542 nan 8.190 nan 0.000 0.444 151 T N -0.424 114.113 114.554 -0.028 0.000 2.685 151 T HA -0.273 4.083 4.350 0.009 0.000 0.268 151 T C 2.120 176.815 174.700 -0.009 0.000 1.034 151 T CA 1.844 63.936 62.100 -0.014 0.000 1.149 151 T CB -0.322 68.585 68.868 0.066 0.000 0.860 151 T HN 0.273 nan 8.240 nan 0.000 0.449 152 R N 0.895 121.404 120.500 0.014 0.000 2.090 152 R HA -0.073 4.273 4.340 0.009 0.000 0.228 152 R C 1.696 177.995 176.300 -0.001 0.000 1.110 152 R CA 1.285 57.393 56.100 0.014 0.000 0.973 152 R CB -0.497 29.831 30.300 0.046 0.000 0.869 152 R HN 0.363 nan 8.270 nan 0.000 0.440 153 D N 0.140 120.537 120.400 -0.005 0.000 2.144 153 D HA -0.099 4.547 4.640 0.009 0.000 0.200 153 D C 2.066 178.343 176.300 -0.038 0.000 0.978 153 D CA 0.891 54.882 54.000 -0.015 0.000 0.833 153 D CB -0.063 40.727 40.800 -0.017 0.000 0.961 153 D HN 0.234 nan 8.370 nan 0.000 0.470 154 R N 0.708 121.172 120.500 -0.060 0.000 2.066 154 R HA 0.011 4.357 4.340 0.009 0.000 0.232 154 R C 2.302 178.574 176.300 -0.046 0.000 1.131 154 R CA 1.166 57.225 56.100 -0.069 0.000 0.955 154 R CB -0.283 29.954 30.300 -0.105 0.000 0.851 154 R HN 0.078 nan 8.270 nan 0.000 0.432 155 A N 0.750 123.547 122.820 -0.038 0.000 1.933 155 A HA -0.105 4.220 4.320 0.009 0.000 0.218 155 A C 2.314 179.880 177.584 -0.031 0.000 1.175 155 A CA 1.356 53.376 52.037 -0.029 0.000 0.628 155 A CB -0.377 18.607 19.000 -0.025 0.000 0.814 155 A HN 0.122 nan 8.150 nan 0.000 0.444 156 V N -0.222 119.670 119.914 -0.036 0.000 2.591 156 V HA -0.135 3.991 4.120 0.009 0.000 0.249 156 V C 2.494 178.565 176.094 -0.039 0.000 1.053 156 V CA 2.035 64.308 62.300 -0.045 0.000 1.068 156 V CB -0.465 31.334 31.823 -0.040 0.000 0.689 156 V HN 0.649 nan 8.190 nan 0.000 0.462 157 E N 0.597 120.778 120.200 -0.032 0.000 2.150 157 E HA -0.167 4.188 4.350 0.009 0.000 0.193 157 E C 2.169 178.756 176.600 -0.022 0.000 0.985 157 E CA 1.144 57.527 56.400 -0.029 0.000 0.814 157 E CB -0.130 29.551 29.700 -0.032 0.000 0.752 157 E HN 0.285 nan 8.360 nan 0.000 0.466 158 K N -0.028 120.361 120.400 -0.018 0.000 2.097 158 K HA -0.027 4.298 4.320 0.009 0.000 0.205 158 K C 2.189 178.800 176.600 0.019 0.000 1.050 158 K CA 0.763 57.048 56.287 -0.005 0.000 0.938 158 K CB -0.320 32.177 32.500 -0.005 0.000 0.718 158 K HN 0.272 nan 8.250 nan 0.000 0.442 159 L N 0.800 122.036 121.223 0.022 0.000 2.093 159 L HA -0.156 4.189 4.340 0.009 0.000 0.208 159 L C 2.371 179.297 176.870 0.093 0.000 1.085 159 L CA 1.234 56.123 54.840 0.083 0.000 0.755 159 L CB -0.286 41.768 42.059 -0.009 0.000 0.904 159 L HN 0.109 nan 8.230 nan 0.000 0.435 160 K N 0.158 120.556 120.400 -0.003 0.000 2.057 160 K HA -0.208 4.117 4.320 0.009 0.000 0.207 160 K C 1.943 178.545 176.600 0.003 0.000 1.049 160 K CA 1.446 57.717 56.287 -0.026 0.000 0.931 160 K CB -0.156 32.317 32.500 -0.045 0.000 0.714 160 K HN 0.345 nan 8.250 nan 0.000 0.440 161 E N 0.416 120.617 120.200 0.001 0.000 2.171 161 E HA -0.233 4.122 4.350 0.009 0.000 0.197 161 E C 1.902 178.488 176.600 -0.023 0.000 0.997 161 E CA 1.142 57.537 56.400 -0.008 0.000 0.810 161 E CB 0.094 29.788 29.700 -0.010 0.000 0.738 161 E HN 0.334 nan 8.360 nan 0.000 0.467 162 E N -0.885 119.301 120.200 -0.023 0.000 2.340 162 E HA -0.033 4.323 4.350 0.009 0.000 0.198 162 E C 0.474 176.903 176.600 -0.285 0.000 0.961 162 E CA 0.183 56.488 56.400 -0.159 0.000 0.905 162 E CB 0.428 29.996 29.700 -0.221 0.000 0.884 162 E HN 0.273 nan 8.360 nan 0.000 0.491 163 Y N -0.180 120.117 120.300 -0.006 0.000 2.612 163 Y HA 0.322 4.878 4.550 0.010 0.000 0.250 163 Y C 0.865 176.741 175.900 -0.040 0.000 1.175 163 Y CA 0.109 58.226 58.100 0.029 0.000 1.205 163 Y CB 1.220 39.645 38.460 -0.057 0.000 1.201 163 Y HN 0.140 nan 8.280 nan 0.000 0.532 164 G N 1.038 109.873 108.800 0.059 0.000 2.641 164 G HA2 -0.353 3.612 3.960 0.009 0.000 0.254 164 G HA3 -0.353 3.612 3.960 0.009 0.000 0.254 164 G C -0.413 174.457 174.900 -0.049 0.000 1.315 164 G CA -0.319 44.798 45.100 0.029 0.000 0.907 164 G HN 0.262 nan 8.290 nan 0.000 0.572 165 E N 0.417 120.606 120.200 -0.018 0.000 2.415 165 E HA 0.315 4.670 4.350 0.009 0.000 0.260 165 E C 1.457 177.960 176.600 -0.163 0.000 1.016 165 E CA 0.836 57.206 56.400 -0.050 0.000 0.924 165 E CB -0.081 29.630 29.700 0.019 0.000 0.961 165 E HN 1.048 nan 8.360 nan 0.000 0.459 166 I N 1.979 122.382 120.570 -0.278 0.000 4.225 166 I HA 0.516 4.691 4.170 0.009 0.000 0.327 166 I C 0.916 176.959 176.117 -0.124 0.000 1.422 166 I CA -0.084 60.921 61.300 -0.491 0.000 1.150 166 I CB -0.003 37.482 38.000 -0.858 0.000 1.192 166 I HN 0.631 nan 8.210 nan 0.000 0.440 167 G N 2.671 111.448 108.800 -0.038 0.000 2.593 167 G HA2 -0.333 3.633 3.960 0.009 0.000 0.237 167 G HA3 -0.333 3.633 3.960 0.009 0.000 0.237 167 G C 0.576 175.489 174.900 0.023 0.000 1.312 167 G CA 0.375 45.490 45.100 0.025 0.000 0.896 167 G HN 0.680 nan 8.290 nan 0.000 0.574 168 S N -0.770 114.980 115.700 0.083 0.000 2.496 168 S HA 0.395 4.870 4.470 0.009 0.000 0.224 168 S C 2.247 176.928 174.600 0.136 0.000 0.996 168 S CA 1.456 59.743 58.200 0.146 0.000 0.927 168 S CB 0.372 63.713 63.200 0.235 0.000 0.774 168 S HN 2.884 nan 8.310 nan 0.000 0.524 169 G N -0.423 108.408 108.800 0.052 0.000 2.163 169 G HA2 -0.188 3.777 3.960 0.009 0.000 0.213 169 G HA3 -0.188 3.777 3.960 0.009 0.000 0.213 169 G C -0.262 174.479 174.900 -0.266 0.000 0.991 169 G CA -0.051 44.971 45.100 -0.130 0.000 0.653 169 G HN 0.517 nan 8.290 nan 0.000 0.518 170 Y N -0.112 120.181 120.300 -0.012 0.000 2.487 170 Y HA 0.526 5.082 4.550 0.009 0.000 0.337 170 Y C -0.839 175.054 175.900 -0.012 0.000 1.076 170 Y CA -1.802 56.288 58.100 -0.015 0.000 1.115 170 Y CB 1.759 40.213 38.460 -0.010 0.000 1.235 170 Y HN -0.069 nan 8.280 nan 0.000 0.468 171 P HA -0.168 nan 4.420 nan 0.000 0.222 171 P C 1.047 178.390 177.300 0.071 0.000 1.147 171 P CA 1.870 65.007 63.100 0.062 0.000 0.790 171 P CB 0.221 31.939 31.700 0.030 0.000 0.780 172 S N -1.835 113.922 115.700 0.095 0.000 2.461 172 S HA -0.043 4.432 4.470 0.009 0.000 0.228 172 S C 0.942 175.575 174.600 0.055 0.000 1.005 172 S CA 0.085 58.318 58.200 0.055 0.000 0.942 172 S CB -0.928 62.289 63.200 0.027 0.000 0.776 172 S HN 0.001 nan 8.310 nan 0.000 0.514 173 D N 2.993 123.445 120.400 0.087 0.000 2.325 173 D HA 0.310 4.956 4.640 0.009 0.000 0.251 173 D C -1.739 174.606 176.300 0.075 0.000 1.196 173 D CA -2.354 51.693 54.000 0.079 0.000 0.866 173 D CB 1.548 42.414 40.800 0.109 0.000 1.101 173 D HN -0.011 nan 8.370 nan 0.000 0.476 174 P HA -0.171 nan 4.420 nan 0.000 0.215 174 P C 1.000 178.350 177.300 0.083 0.000 1.163 174 P CA 1.475 64.612 63.100 0.061 0.000 0.894 174 P CB 0.299 32.027 31.700 0.047 0.000 0.791 175 R N -1.147 119.405 120.500 0.087 0.000 2.127 175 R HA -0.066 4.279 4.340 0.009 0.000 0.238 175 R C 2.243 178.645 176.300 0.171 0.000 1.134 175 R CA 1.776 57.943 56.100 0.112 0.000 0.975 175 R CB -2.019 28.332 30.300 0.085 0.000 0.865 175 R HN 0.250 nan 8.270 nan 0.000 0.447 176 T N 0.666 115.312 114.554 0.154 0.000 2.701 176 T HA -0.071 4.284 4.350 0.009 0.000 0.263 176 T C 1.717 176.541 174.700 0.206 0.000 1.040 176 T CA 1.386 63.610 62.100 0.207 0.000 1.147 176 T CB -0.146 68.802 68.868 0.135 0.000 0.865 176 T HN 0.256 nan 8.240 nan 0.000 0.426 177 R N 1.561 122.133 120.500 0.120 0.000 2.094 177 R HA -0.065 4.280 4.340 0.009 0.000 0.239 177 R C 2.848 179.201 176.300 0.088 0.000 1.137 177 R CA 1.489 57.635 56.100 0.077 0.000 0.943 177 R CB -0.768 29.566 30.300 0.057 0.000 0.850 177 R HN 0.374 nan 8.270 nan 0.000 0.433 178 A N 1.607 124.494 122.820 0.111 0.000 1.865 178 A HA -0.225 4.100 4.320 0.009 0.000 0.217 178 A C 2.068 179.736 177.584 0.139 0.000 1.191 178 A CA 1.551 53.656 52.037 0.114 0.000 0.623 178 A CB -0.808 18.263 19.000 0.118 0.000 0.826 178 A HN 0.434 nan 8.150 nan 0.000 0.444 179 F N 0.795 120.806 119.950 0.101 0.000 2.120 179 F HA -0.196 4.336 4.527 0.009 0.000 0.300 179 F C 1.788 177.701 175.800 0.189 0.000 1.095 179 F CA 1.906 59.986 58.000 0.135 0.000 1.249 179 F CB -0.503 38.556 39.000 0.098 0.000 0.995 179 F HN 0.143 nan 8.300 nan 0.000 0.480 180 L N -0.130 120.864 121.223 -0.382 0.000 2.201 180 L HA -0.161 4.185 4.340 0.009 0.000 0.212 180 L C 2.341 179.231 176.870 0.033 0.000 1.105 180 L CA 1.467 56.100 54.840 -0.343 0.000 0.775 180 L CB -0.650 41.343 42.059 -0.109 0.000 0.913 180 L HN 0.244 nan 8.230 nan 0.000 0.440 181 E N -0.227 120.007 120.200 0.056 0.000 2.033 181 E HA -0.130 4.226 4.350 0.009 0.000 0.189 181 E C 1.944 178.614 176.600 0.116 0.000 0.979 181 E CA 0.758 57.223 56.400 0.109 0.000 0.802 181 E CB 0.021 29.760 29.700 0.065 0.000 0.763 181 E HN 0.438 nan 8.360 nan 0.000 0.449 182 N N 0.562 119.309 118.700 0.079 0.000 2.104 182 N HA -0.225 4.520 4.740 0.009 0.000 0.190 182 N C 1.752 177.324 175.510 0.103 0.000 1.024 182 N CA 1.165 54.265 53.050 0.084 0.000 0.853 182 N CB -0.515 38.037 38.487 0.108 0.000 1.008 182 N HN 0.230 nan 8.380 nan 0.000 0.424 183 Y N 0.638 120.926 120.300 -0.019 0.000 2.097 183 Y HA -0.316 4.240 4.550 0.009 0.000 0.282 183 Y C 2.553 178.549 175.900 0.161 0.000 1.152 183 Y CA 1.677 59.845 58.100 0.113 0.000 1.136 183 Y CB -0.591 37.810 38.460 -0.098 0.000 0.975 183 Y HN 0.050 nan 8.280 nan 0.000 0.498 184 Y N 0.736 121.161 120.300 0.208 0.000 2.097 184 Y HA -0.326 4.230 4.550 0.009 0.000 0.282 184 Y C 2.893 178.759 175.900 -0.057 0.000 1.152 184 Y CA 2.283 60.394 58.100 0.019 0.000 1.136 184 Y CB -0.469 37.879 38.460 -0.187 0.000 0.975 184 Y HN 0.059 nan 8.280 nan 0.000 0.498 185 R N 0.526 121.139 120.500 0.189 0.000 2.139 185 R HA -0.220 4.126 4.340 0.009 0.000 0.243 185 R C 1.693 177.947 176.300 -0.075 0.000 1.145 185 R CA 1.990 58.132 56.100 0.070 0.000 0.976 185 R CB -0.278 30.047 30.300 0.042 0.000 0.866 185 R HN 0.424 nan 8.270 nan 0.000 0.449 186 E N -1.285 118.797 120.200 -0.197 0.000 2.501 186 E HA -0.009 4.347 4.350 0.009 0.000 0.200 186 E C -0.166 175.983 176.600 -0.751 0.000 1.016 186 E CA -0.072 56.072 56.400 -0.427 0.000 0.921 186 E CB 0.479 29.889 29.700 -0.483 0.000 1.034 186 E HN 0.486 nan 8.360 nan 0.000 0.468 187 H N -2.002 116.902 119.070 -0.278 0.000 3.935 187 H HA 0.141 4.703 4.556 0.009 0.000 0.264 187 H C 0.974 176.110 175.328 -0.320 0.000 1.148 187 H CA 0.627 56.490 56.048 -0.309 0.000 1.177 187 H CB 1.345 30.833 29.762 -0.458 0.000 1.511 187 H HN 0.247 nan 8.280 nan 0.000 0.745 188 G N 2.396 110.987 108.800 -0.349 0.000 2.249 188 G HA2 -0.275 3.690 3.960 0.009 0.000 0.273 188 G HA3 -0.275 3.690 3.960 0.009 0.000 0.273 188 G C 0.014 174.378 174.900 -0.893 0.000 1.036 188 G CA 1.160 45.930 45.100 -0.551 0.000 0.824 188 G HN 0.649 nan 8.290 nan 0.000 0.504 189 E N -2.117 117.381 120.200 -1.170 0.000 2.398 189 E HA 0.552 4.908 4.350 0.009 0.000 0.280 189 E C -0.699 175.697 176.600 -0.339 0.000 1.122 189 E CA -1.404 54.506 56.400 -0.815 0.000 0.873 189 E CB 0.335 29.887 29.700 -0.247 0.000 1.294 189 E HN 0.107 nan 8.360 nan 0.000 0.435 190 F N 1.432 121.434 119.950 0.086 0.000 2.382 190 F HA 0.375 4.908 4.527 0.010 0.000 0.331 190 F C -1.518 174.200 175.800 -0.137 0.000 1.121 190 F CA -1.654 56.386 58.000 0.066 0.000 1.183 190 F CB 0.787 39.819 39.000 0.053 0.000 1.207 190 F HN 0.280 nan 8.300 nan 0.000 0.555 191 P HA -0.001 nan 4.420 nan 0.000 0.271 191 P C -2.280 174.903 177.300 -0.194 0.000 1.233 191 P CA -1.104 61.615 63.100 -0.634 0.000 0.789 191 P CB 0.173 31.190 31.700 -1.138 0.000 0.951 192 P HA 0.007 nan 4.420 nan 0.000 0.242 192 P C 1.246 178.505 177.300 -0.068 0.000 1.197 192 P CA 0.863 63.949 63.100 -0.024 0.000 0.765 192 P CB -0.271 31.457 31.700 0.046 0.000 0.936 193 I N -2.597 117.873 120.570 -0.167 0.000 3.793 193 I HA 0.132 4.307 4.170 0.009 0.000 0.315 193 I C 0.513 176.524 176.117 -0.177 0.000 1.275 193 I CA -0.310 60.877 61.300 -0.188 0.000 1.214 193 I CB -0.044 37.757 38.000 -0.333 0.000 1.018 193 I HN -0.283 nan 8.210 nan 0.000 0.439 194 V N 0.148 119.963 119.914 -0.167 0.000 2.823 194 V HA 0.665 4.790 4.120 0.009 0.000 0.312 194 V C -0.657 175.363 176.094 -0.123 0.000 1.072 194 V CA -0.863 61.332 62.300 -0.176 0.000 0.937 194 V CB 1.878 33.544 31.823 -0.261 0.000 1.013 194 V HN 0.362 nan 8.190 nan 0.000 0.430 195 R N 2.075 122.499 120.500 -0.128 0.000 2.494 195 R HA 0.878 5.223 4.340 0.009 0.000 0.305 195 R C -0.385 175.862 176.300 -0.089 0.000 0.959 195 R CA -0.559 55.493 56.100 -0.080 0.000 0.864 195 R CB 1.445 31.701 30.300 -0.073 0.000 1.159 195 R HN 0.967 nan 8.270 nan 0.000 0.446 196 K N 0.648 121.032 120.400 -0.027 0.000 2.207 196 K HA 0.720 5.045 4.320 0.009 0.000 0.255 196 K C 0.127 176.736 176.600 0.014 0.000 0.941 196 K CA -0.244 56.041 56.287 -0.004 0.000 0.825 196 K CB 1.815 34.378 32.500 0.105 0.000 1.119 196 K HN 0.804 nan 8.250 nan 0.000 0.430 197 G N -0.737 108.067 108.800 0.008 0.000 3.686 197 G HA2 0.529 4.494 3.960 0.009 0.000 0.132 197 G HA3 0.529 4.494 3.960 0.009 0.000 0.132 197 G C 0.066 174.976 174.900 0.016 0.000 1.319 197 G CA 0.976 46.084 45.100 0.014 0.000 1.060 197 G HN 1.537 nan 8.290 nan 0.000 0.487 198 A N -1.187 121.637 122.820 0.007 0.000 2.483 198 A HA 0.990 5.316 4.320 0.009 0.000 0.286 198 A C 0.409 177.995 177.584 0.003 0.000 1.207 198 A CA 0.203 52.247 52.037 0.011 0.000 0.764 198 A CB 1.065 20.075 19.000 0.016 0.000 1.341 198 A HN 2.415 nan 8.150 nan 0.000 0.428 199 G N -1.947 106.858 108.800 0.008 0.000 2.498 199 G HA2 0.589 4.554 3.960 0.009 0.000 0.651 199 G HA3 0.589 4.554 3.960 0.009 0.000 0.651 199 G C -0.363 174.539 174.900 0.004 0.000 1.284 199 G CA -0.017 45.086 45.100 0.004 0.000 0.950 199 G HN 2.556 nan 8.290 nan 0.000 0.511 200 A N -0.581 122.240 122.820 0.002 0.000 2.550 200 A HA 0.746 5.071 4.320 0.009 0.000 0.282 200 A C -0.864 176.720 177.584 -0.000 0.000 1.071 200 A CA 0.402 52.441 52.037 0.002 0.000 0.838 200 A CB 1.104 20.108 19.000 0.006 0.000 1.361 200 A HN 2.333 nan 8.150 nan 0.000 0.408 201 I N 2.171 122.738 120.570 -0.005 0.000 2.828 201 I HA 0.707 4.883 4.170 0.009 0.000 0.302 201 I C -0.782 175.333 176.117 -0.003 0.000 1.101 201 I CA -1.200 60.097 61.300 -0.005 0.000 1.031 201 I CB 1.563 39.556 38.000 -0.012 0.000 1.231 201 I HN 0.542 nan 8.210 nan 0.000 0.427 202 I N 6.008 126.578 120.570 0.001 0.000 2.826 202 I HA 0.399 4.574 4.170 0.009 0.000 0.295 202 I C 0.869 176.988 176.117 0.004 0.000 1.213 202 I CA 0.943 62.245 61.300 0.003 0.000 1.436 202 I CB -0.329 37.674 38.000 0.006 0.000 1.348 202 I HN 0.715 nan 8.210 nan 0.000 0.570 203 G N 6.773 115.576 108.800 0.004 0.000 2.902 203 G HA2 0.459 4.425 3.960 0.009 0.000 0.293 203 G HA3 0.459 4.425 3.960 0.009 0.000 0.293 203 G C -1.129 173.767 174.900 -0.008 0.000 3.296 203 G CA -0.796 44.310 45.100 0.010 0.000 0.614 203 G HN 0.407 nan 8.290 nan 0.000 0.354 204 L N 1.277 122.492 121.223 -0.013 0.000 2.325 204 L HA 0.879 5.225 4.340 0.009 0.000 0.278 204 L C 0.528 177.373 176.870 -0.042 0.000 1.023 204 L CA -1.034 53.786 54.840 -0.033 0.000 0.811 204 L CB 2.359 44.408 42.059 -0.017 0.000 1.249 204 L HN 0.579 nan 8.230 nan 0.000 0.431 205 A N 2.315 125.091 122.820 -0.074 0.000 2.646 205 A HA 0.569 4.894 4.320 0.009 0.000 0.312 205 A C -0.075 177.488 177.584 -0.035 0.000 1.245 205 A CA -0.620 51.380 52.037 -0.062 0.000 0.755 205 A CB 0.666 19.585 19.000 -0.134 0.000 1.132 205 A HN 0.531 nan 8.150 nan 0.000 0.458 206 V N 1.672 121.577 119.914 -0.014 0.000 5.843 206 V HA -0.123 4.002 4.120 0.009 0.000 0.164 206 V C 1.569 177.657 176.094 -0.011 0.000 0.715 206 V CA 1.846 64.142 62.300 -0.007 0.000 0.516 206 V CB -2.088 29.735 31.823 0.001 0.000 0.318 206 V HN 2.511 nan 8.190 nan 0.000 0.397 207 G N 1.397 110.188 108.800 -0.016 0.000 1.819 207 G HA2 0.241 4.206 3.960 0.009 0.000 0.217 207 G HA3 0.241 4.206 3.960 0.009 0.000 0.217 207 G C 0.403 175.289 174.900 -0.024 0.000 1.982 207 G CA 0.034 45.125 45.100 -0.016 0.000 1.468 207 G HN 1.851 nan 8.290 nan 0.000 0.474 208 G N -0.546 108.232 108.800 -0.036 0.000 2.543 208 G HA2 0.583 4.548 3.960 0.009 0.000 0.290 208 G HA3 0.583 4.548 3.960 0.009 0.000 0.290 208 G C -0.478 174.383 174.900 -0.066 0.000 1.310 208 G CA 0.384 45.457 45.100 -0.045 0.000 1.025 208 G HN 1.235 nan 8.290 nan 0.000 0.502 209 V N 1.339 121.217 119.914 -0.061 0.000 2.294 209 V HA 0.163 4.288 4.120 0.009 0.000 0.272 209 V C 1.324 177.368 176.094 -0.084 0.000 1.027 209 V CA -0.334 61.930 62.300 -0.060 0.000 0.823 209 V CB 0.648 32.455 31.823 -0.027 0.000 1.030 209 V HN 0.687 nan 8.190 nan 0.000 0.457 210 V N 3.675 123.496 119.914 -0.156 0.000 2.273 210 V HA 0.120 4.245 4.120 0.009 0.000 0.242 210 V C 1.078 177.234 176.094 0.104 0.000 1.035 210 V CA 0.762 62.936 62.300 -0.210 0.000 1.013 210 V CB -0.372 30.997 31.823 -0.757 0.000 0.652 210 V HN 0.533 nan 8.190 nan 0.000 0.452 211 I N 2.212 122.871 120.570 0.149 0.000 2.618 211 I HA 0.520 4.695 4.170 0.009 0.000 0.284 211 I C 0.296 176.432 176.117 0.031 0.000 1.146 211 I CA 0.938 62.299 61.300 0.101 0.000 1.425 211 I CB 0.265 38.283 38.000 0.030 0.000 1.383 211 I HN 0.639 nan 8.210 nan 0.000 0.562 212 A N 0.000 122.824 122.820 0.007 0.000 2.254 212 A HA 0.000 4.325 4.320 0.009 0.000 0.244 212 A CA 0.000 52.038 52.037 0.002 0.000 0.836 212 A CB 0.000 19.009 19.000 0.016 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486