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 1rxu_1_K DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 5 D N 0.988 121.391 120.400 0.004 0.000 2.366 5 D HA 0.206 4.846 4.640 -0.000 0.000 0.205 5 D C 0.747 177.066 176.300 0.031 0.000 1.022 5 D CA 1.359 55.370 54.000 0.017 0.000 0.868 5 D CB 0.776 41.586 40.800 0.017 0.000 0.953 5 D HN 0.639 nan 8.370 nan 0.000 0.514 6 V N -2.360 117.571 119.914 0.028 0.000 2.914 6 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 6 V C 0.787 176.916 176.094 0.058 0.000 1.084 6 V CA -1.057 61.278 62.300 0.058 0.000 0.963 6 V CB 1.719 33.569 31.823 0.045 0.000 1.025 6 V HN -0.083 nan 8.190 nan 0.000 0.432 7 F N 0.900 120.812 119.950 -0.064 0.000 2.186 7 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 7 F C 1.928 177.528 175.800 -0.334 0.000 1.090 7 F CA 2.356 60.239 58.000 -0.195 0.000 1.307 7 F CB 0.231 39.095 39.000 -0.227 0.000 1.019 7 F HN 0.840 nan 8.300 nan 0.000 0.489 8 H N -1.230 117.731 119.070 -0.181 0.000 2.481 8 H HA 0.198 4.754 4.556 -0.000 0.000 0.291 8 H C 2.016 177.206 175.328 -0.229 0.000 1.009 8 H CA 0.864 56.745 56.048 -0.278 0.000 1.282 8 H CB -0.171 29.430 29.762 -0.268 0.000 1.457 8 H HN 0.099 nan 8.280 nan 0.000 0.525 9 L N -0.040 121.132 121.223 -0.086 0.000 2.291 9 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 9 L C 0.899 177.827 176.870 0.096 0.000 1.120 9 L CA 0.731 55.567 54.840 -0.006 0.000 0.799 9 L CB -0.512 41.524 42.059 -0.037 0.000 0.925 9 L HN 0.542 nan 8.230 nan 0.000 0.446 10 G N 1.558 110.324 108.800 -0.057 0.000 2.350 10 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.298 10 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.298 10 G C -0.276 174.658 174.900 0.057 0.000 1.037 10 G CA 0.163 45.224 45.100 -0.065 0.000 1.074 10 G HN 0.267 nan 8.290 nan 0.000 0.511 11 L N -0.502 120.737 121.223 0.026 0.000 2.309 11 L HA 0.894 5.234 4.340 -0.000 0.000 0.261 11 L C 0.599 177.478 176.870 0.015 0.000 1.021 11 L CA -0.651 54.206 54.840 0.030 0.000 0.823 11 L CB 2.536 44.618 42.059 0.037 0.000 1.366 11 L HN 0.393 nan 8.230 nan 0.000 0.423 12 T N -3.543 111.018 114.554 0.012 0.000 2.908 12 T HA 0.305 4.655 4.350 -0.000 0.000 0.290 12 T C 0.513 175.218 174.700 0.009 0.000 1.034 12 T CA -0.839 61.266 62.100 0.009 0.000 1.010 12 T CB 2.118 70.989 68.868 0.004 0.000 1.068 12 T HN 0.639 nan 8.240 nan 0.000 0.481 13 K N 0.898 121.304 120.400 0.010 0.000 2.160 13 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 13 K C 2.002 178.604 176.600 0.004 0.000 1.047 13 K CA 1.537 57.829 56.287 0.009 0.000 0.930 13 K CB -0.190 32.315 32.500 0.010 0.000 0.720 13 K HN 0.703 nan 8.250 nan 0.000 0.450 14 N N 0.343 119.044 118.700 0.002 0.000 2.309 14 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 14 N C 0.772 176.279 175.510 -0.004 0.000 1.018 14 N CA 0.938 53.987 53.050 -0.002 0.000 0.876 14 N CB 0.094 38.580 38.487 -0.003 0.000 0.972 14 N HN 0.235 nan 8.380 nan 0.000 0.434 15 D N 0.727 121.125 120.400 -0.004 0.000 2.178 15 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 15 D C 1.820 178.117 176.300 -0.006 0.000 0.974 15 D CA 0.558 54.553 54.000 -0.008 0.000 0.841 15 D CB 0.042 40.838 40.800 -0.006 0.000 0.953 15 D HN 0.257 nan 8.370 nan 0.000 0.478 16 L N 0.124 121.347 121.223 -0.000 0.000 2.217 16 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 16 L C 0.826 177.694 176.870 -0.004 0.000 1.107 16 L CA 0.730 55.569 54.840 -0.000 0.000 0.783 16 L CB -0.450 41.608 42.059 -0.001 0.000 0.919 16 L HN -0.005 nan 8.230 nan 0.000 0.442 17 Q N -0.523 119.274 119.800 -0.005 0.000 2.468 17 Q HA -0.249 4.091 4.340 -0.000 0.000 0.289 17 Q C 1.015 177.011 176.000 -0.006 0.000 1.299 17 Q CA 0.370 56.170 55.803 -0.005 0.000 0.838 17 Q CB -1.658 27.077 28.738 -0.005 0.000 1.195 17 Q HN 0.621 nan 8.270 nan 0.000 0.456 18 G N -2.326 106.470 108.800 -0.007 0.000 2.159 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 18 G C 0.275 175.165 174.900 -0.017 0.000 0.977 18 G CA 0.150 45.244 45.100 -0.010 0.000 0.652 18 G HN 1.188 nan 8.290 nan 0.000 0.531 19 A N -0.011 122.797 122.820 -0.019 0.000 2.531 19 A HA 0.593 4.913 4.320 -0.000 0.000 0.236 19 A C 1.480 179.034 177.584 -0.051 0.000 1.062 19 A CA 1.811 53.829 52.037 -0.031 0.000 0.760 19 A CB 0.240 19.224 19.000 -0.027 0.000 0.995 19 A HN 1.602 nan 8.150 nan 0.000 0.501 20 T N -0.190 114.322 114.554 -0.070 0.000 3.016 20 T HA 0.377 4.727 4.350 -0.000 0.000 0.271 20 T C 0.075 174.673 174.700 -0.170 0.000 0.968 20 T CA 0.045 62.084 62.100 -0.102 0.000 0.891 20 T CB -0.418 68.409 68.868 -0.068 0.000 1.149 20 T HN 0.519 nan 8.240 nan 0.000 0.524 21 L N 1.816 122.947 121.223 -0.153 0.000 2.346 21 L HA 0.873 5.213 4.340 -0.000 0.000 0.276 21 L C -1.308 175.452 176.870 -0.184 0.000 1.006 21 L CA -0.932 53.794 54.840 -0.189 0.000 0.817 21 L CB 1.761 43.757 42.059 -0.106 0.000 1.272 21 L HN 0.228 nan 8.230 nan 0.000 0.421 22 A N 5.813 128.483 122.820 -0.251 0.000 2.356 22 A HA 0.676 4.995 4.320 -0.000 0.000 0.310 22 A C -0.898 176.671 177.584 -0.025 0.000 1.075 22 A CA -0.563 51.401 52.037 -0.121 0.000 0.746 22 A CB 0.993 19.920 19.000 -0.120 0.000 1.221 22 A HN 0.675 nan 8.150 nan 0.000 0.443 23 I N 2.645 123.225 120.570 0.017 0.000 2.371 23 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 23 I C -0.118 176.046 176.117 0.077 0.000 1.028 23 I CA -0.514 60.812 61.300 0.042 0.000 1.345 23 I CB 1.587 39.600 38.000 0.022 0.000 1.407 23 I HN 0.458 nan 8.210 nan 0.000 0.501 24 V N 5.779 125.752 119.914 0.099 0.000 2.289 24 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 24 V C -2.455 173.683 176.094 0.074 0.000 1.026 24 V CA -1.930 60.439 62.300 0.114 0.000 0.807 24 V CB 0.342 32.265 31.823 0.167 0.000 1.044 24 V HN 0.472 nan 8.190 nan 0.000 0.443 25 P HA 0.315 nan 4.420 nan 0.000 0.274 25 P C 0.859 178.177 177.300 0.031 0.000 1.256 25 P CA 0.324 63.440 63.100 0.028 0.000 0.795 25 P CB 1.763 33.467 31.700 0.007 0.000 1.038 26 G N -0.536 108.271 108.800 0.011 0.000 2.490 26 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.211 26 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.211 26 G C 0.205 175.093 174.900 -0.020 0.000 1.159 26 G CA 0.369 45.469 45.100 0.000 0.000 0.819 26 G HN 0.515 nan 8.290 nan 0.000 0.539 27 D N 0.590 120.975 120.400 -0.024 0.000 2.295 27 D HA 0.295 4.935 4.640 -0.000 0.000 0.248 27 D C -1.474 174.807 176.300 -0.033 0.000 1.154 27 D CA -2.374 51.603 54.000 -0.038 0.000 0.857 27 D CB 2.010 42.787 40.800 -0.039 0.000 1.117 27 D HN -0.048 nan 8.370 nan 0.000 0.468 28 P HA -0.069 nan 4.420 nan 0.000 0.220 28 P C 0.493 177.779 177.300 -0.024 0.000 1.148 28 P CA 0.758 63.849 63.100 -0.015 0.000 0.803 28 P CB 0.342 32.030 31.700 -0.021 0.000 0.782 29 D N -1.044 119.333 120.400 -0.039 0.000 2.269 29 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 29 D C 1.861 178.110 176.300 -0.085 0.000 0.963 29 D CA 0.649 54.618 54.000 -0.053 0.000 0.864 29 D CB -0.214 40.560 40.800 -0.044 0.000 0.936 29 D HN 0.205 nan 8.370 nan 0.000 0.505 30 R N 0.740 121.194 120.500 -0.076 0.000 2.276 30 R HA -0.007 4.333 4.340 -0.000 0.000 0.203 30 R C 1.937 178.155 176.300 -0.138 0.000 1.017 30 R CA 0.065 56.111 56.100 -0.091 0.000 1.010 30 R CB 0.203 30.469 30.300 -0.057 0.000 0.900 30 R HN -0.032 nan 8.270 nan 0.000 0.469 31 V N 0.850 120.673 119.914 -0.152 0.000 2.237 31 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 31 V C 2.323 178.122 176.094 -0.492 0.000 1.046 31 V CA 2.178 64.351 62.300 -0.211 0.000 1.007 31 V CB -0.535 31.234 31.823 -0.090 0.000 0.638 31 V HN 0.445 nan 8.190 nan 0.000 0.445 32 E N 0.317 120.061 120.200 -0.760 0.000 2.051 32 E HA -0.318 4.032 4.350 -0.000 0.000 0.192 32 E C 2.251 178.481 176.600 -0.618 0.000 0.991 32 E CA 1.660 57.346 56.400 -1.190 0.000 0.799 32 E CB -0.071 29.018 29.700 -1.018 0.000 0.748 32 E HN 0.414 nan 8.360 nan 0.000 0.449 33 K N 0.521 120.702 120.400 -0.365 0.000 2.077 33 K HA -0.179 4.141 4.320 -0.000 0.000 0.213 33 K C 2.013 178.504 176.600 -0.181 0.000 1.051 33 K CA 1.779 57.936 56.287 -0.217 0.000 0.929 33 K CB -0.293 32.119 32.500 -0.147 0.000 0.715 33 K HN 0.252 nan 8.250 nan 0.000 0.451 34 I N -0.650 119.810 120.570 -0.184 0.000 2.277 34 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 34 I C 2.139 178.186 176.117 -0.118 0.000 1.094 34 I CA 1.000 62.229 61.300 -0.119 0.000 1.393 34 I CB -0.267 37.682 38.000 -0.085 0.000 1.078 34 I HN 0.145 nan 8.210 nan 0.000 0.417 35 A N 0.798 123.508 122.820 -0.183 0.000 1.978 35 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 35 A C 2.492 180.034 177.584 -0.069 0.000 1.170 35 A CA 1.865 53.843 52.037 -0.098 0.000 0.636 35 A CB -0.851 18.083 19.000 -0.109 0.000 0.810 35 A HN 0.440 nan 8.150 nan 0.000 0.448 36 A N -0.496 122.238 122.820 -0.144 0.000 2.019 36 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 36 A C 1.909 179.470 177.584 -0.038 0.000 1.164 36 A CA 1.315 53.303 52.037 -0.081 0.000 0.644 36 A CB -0.429 18.503 19.000 -0.114 0.000 0.805 36 A HN 0.436 nan 8.150 nan 0.000 0.449 37 L N -1.194 120.004 121.223 -0.043 0.000 2.551 37 L HA 0.029 4.369 4.340 -0.000 0.000 0.228 37 L C 0.894 177.760 176.870 -0.007 0.000 1.153 37 L CA 0.781 55.607 54.840 -0.024 0.000 0.851 37 L CB -0.767 41.277 42.059 -0.026 0.000 0.959 37 L HN 0.513 nan 8.230 nan 0.000 0.451 38 M N -1.661 117.940 119.600 0.002 0.000 2.861 38 M HA 0.330 4.810 4.480 -0.000 0.000 0.294 38 M C -0.641 175.676 176.300 0.029 0.000 1.185 38 M CA -0.898 54.411 55.300 0.016 0.000 0.809 38 M CB 1.309 33.923 32.600 0.022 0.000 1.722 38 M HN -0.197 nan 8.290 nan 0.000 0.496 39 D N 1.223 121.642 120.400 0.031 0.000 2.253 39 D HA 0.202 4.842 4.640 -0.000 0.000 0.249 39 D C -0.395 175.935 176.300 0.051 0.000 1.049 39 D CA -0.122 53.899 54.000 0.035 0.000 0.929 39 D CB 0.760 41.575 40.800 0.024 0.000 1.176 39 D HN 0.405 nan 8.370 nan 0.000 0.437 40 K N -0.693 119.738 120.400 0.052 0.000 3.451 40 K HA -0.152 4.168 4.320 -0.000 0.000 0.273 40 K C -2.452 174.204 176.600 0.094 0.000 0.944 40 K CA 0.175 56.496 56.287 0.058 0.000 0.734 40 K CB -1.772 30.750 32.500 0.036 0.000 1.437 40 K HN 0.316 nan 8.250 nan 0.000 0.454 41 P HA 0.213 nan 4.420 nan 0.000 0.276 41 P C -0.340 177.116 177.300 0.260 0.000 1.235 41 P CA -0.341 62.939 63.100 0.299 0.000 0.772 41 P CB 1.090 33.006 31.700 0.359 0.000 0.871 42 V N 4.056 124.043 119.914 0.122 0.000 2.686 42 V HA 0.285 4.405 4.120 -0.000 0.000 0.306 42 V C 0.112 175.704 176.094 -0.836 0.000 1.065 42 V CA -0.904 61.231 62.300 -0.275 0.000 0.894 42 V CB 2.239 33.973 31.823 -0.149 0.000 1.004 42 V HN 0.417 nan 8.190 nan 0.000 0.424 43 K N 3.880 123.401 120.400 -1.466 0.000 2.322 43 K HA 0.401 4.721 4.320 -0.000 0.000 0.283 43 K C 0.237 176.425 176.600 -0.685 0.000 1.042 43 K CA -0.178 55.117 56.287 -1.653 0.000 0.958 43 K CB 0.800 32.525 32.500 -1.291 0.000 0.984 43 K HN 0.648 nan 8.250 nan 0.000 0.473 44 L N 2.463 123.409 121.223 -0.461 0.000 2.347 44 L HA 0.336 4.676 4.340 -0.000 0.000 0.196 44 L C 0.439 177.230 176.870 -0.132 0.000 1.072 44 L CA 0.221 54.937 54.840 -0.205 0.000 0.817 44 L CB 0.341 42.344 42.059 -0.092 0.000 1.029 44 L HN 0.787 nan 8.230 nan 0.000 0.478 45 A N -1.160 121.604 122.820 -0.093 0.000 2.612 45 A HA 0.608 4.928 4.320 -0.000 0.000 0.293 45 A C -1.186 176.352 177.584 -0.077 0.000 1.075 45 A CA -0.267 51.730 52.037 -0.068 0.000 0.680 45 A CB 1.801 20.846 19.000 0.074 0.000 1.279 45 A HN -0.103 nan 8.150 nan 0.000 0.411 46 S N 0.759 116.296 115.700 -0.272 0.000 2.737 46 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 46 S C -1.684 172.643 174.600 -0.454 0.000 1.150 46 S CA -0.486 57.594 58.200 -0.199 0.000 1.077 46 S CB 0.274 63.417 63.200 -0.096 0.000 1.075 46 S HN 0.719 nan 8.310 nan 0.000 0.476 47 H N 3.241 122.384 119.070 0.122 0.000 2.759 47 H HA 0.533 5.089 4.556 -0.000 0.000 0.354 47 H C 0.564 175.989 175.328 0.162 0.000 1.074 47 H CA -0.457 55.662 56.048 0.118 0.000 1.226 47 H CB 1.626 31.453 29.762 0.108 0.000 1.648 47 H HN 0.762 nan 8.280 nan 0.000 0.529 48 R N 0.394 121.006 120.500 0.186 0.000 3.726 48 R HA -0.242 4.098 4.340 -0.000 0.000 0.510 48 R C 1.304 177.537 176.300 -0.111 0.000 0.241 48 R CA 1.923 58.052 56.100 0.050 0.000 1.592 48 R CB -0.650 29.716 30.300 0.111 0.000 0.955 48 R HN 0.807 nan 8.270 nan 0.000 0.585 49 E N 1.568 121.525 120.200 -0.405 0.000 2.511 49 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 49 E C -0.247 176.067 176.600 -0.476 0.000 1.066 49 E CA 0.862 56.972 56.400 -0.484 0.000 0.871 49 E CB 0.004 29.355 29.700 -0.580 0.000 0.863 49 E HN 0.296 nan 8.360 nan 0.000 0.520 50 F N 1.806 121.798 119.950 0.070 0.000 2.313 50 F HA 0.302 4.828 4.527 -0.000 0.000 0.369 50 F C 0.197 176.050 175.800 0.087 0.000 1.109 50 F CA -0.578 57.473 58.000 0.085 0.000 1.132 50 F CB 1.468 40.534 39.000 0.110 0.000 1.291 50 F HN -0.328 nan 8.300 nan 0.000 0.496 51 T N 2.002 116.689 114.554 0.222 0.000 2.794 51 T HA 0.526 4.876 4.350 -0.000 0.000 0.280 51 T C -0.041 174.816 174.700 0.261 0.000 0.987 51 T CA -0.521 61.704 62.100 0.208 0.000 0.993 51 T CB 1.182 70.157 68.868 0.180 0.000 0.939 51 T HN 0.398 nan 8.240 nan 0.000 0.449 52 T N 3.220 117.929 114.554 0.258 0.000 2.824 52 T HA 0.516 4.866 4.350 -0.000 0.000 0.282 52 T C -1.201 173.668 174.700 0.282 0.000 0.993 52 T CA -0.626 61.623 62.100 0.248 0.000 0.967 52 T CB 0.812 69.772 68.868 0.154 0.000 0.960 52 T HN 0.468 nan 8.240 nan 0.000 0.441 53 W N 1.624 122.941 121.300 0.029 0.000 2.864 53 W HA 0.663 5.323 4.660 -0.000 0.000 0.343 53 W C 0.137 176.664 176.519 0.013 0.000 1.109 53 W CA -1.072 56.283 57.345 0.016 0.000 1.192 53 W CB 1.405 30.872 29.460 0.011 0.000 1.426 53 W HN 0.384 nan 8.180 nan 0.000 0.529 54 R N 1.522 122.129 120.500 0.179 0.000 2.664 54 R HA 0.892 5.232 4.340 -0.000 0.000 0.286 54 R C -0.586 175.805 176.300 0.153 0.000 0.967 54 R CA -0.361 55.810 56.100 0.119 0.000 0.933 54 R CB 1.550 31.874 30.300 0.039 0.000 1.146 54 R HN 0.647 nan 8.270 nan 0.000 0.468 55 A N 2.206 125.093 122.820 0.111 0.000 2.529 55 A HA 0.487 4.807 4.320 -0.000 0.000 0.296 55 A C -1.599 176.018 177.584 0.055 0.000 1.205 55 A CA -0.674 51.422 52.037 0.099 0.000 0.671 55 A CB 1.745 20.811 19.000 0.111 0.000 1.301 55 A HN 0.679 nan 8.150 nan 0.000 0.450 56 E N -0.486 119.740 120.200 0.043 0.000 2.234 56 E HA 0.564 4.914 4.350 -0.000 0.000 0.266 56 E C -2.156 174.455 176.600 0.019 0.000 0.877 56 E CA -0.611 55.804 56.400 0.025 0.000 0.758 56 E CB 2.104 31.817 29.700 0.022 0.000 1.170 56 E HN 0.398 nan 8.360 nan 0.000 0.415 57 L N 4.038 125.267 121.223 0.010 0.000 2.372 57 L HA 0.284 4.624 4.340 -0.000 0.000 0.274 57 L C -1.007 175.864 176.870 0.002 0.000 0.988 57 L CA -0.067 54.776 54.840 0.005 0.000 0.833 57 L CB 1.322 43.382 42.059 0.001 0.000 1.236 57 L HN 0.548 nan 8.230 nan 0.000 0.410 58 D N 4.359 124.760 120.400 0.002 0.000 2.701 58 D HA -0.206 4.433 4.640 -0.000 0.000 0.235 58 D C 1.156 177.457 176.300 0.001 0.000 1.155 58 D CA 1.529 55.530 54.000 0.001 0.000 0.649 58 D CB -0.919 39.880 40.800 -0.001 0.000 1.050 58 D HN 1.137 nan 8.370 nan 0.000 0.425 59 G N -0.859 107.943 108.800 0.003 0.000 2.148 59 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 59 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 59 G C 0.218 175.119 174.900 0.002 0.000 0.981 59 G CA 0.735 45.837 45.100 0.003 0.000 0.670 59 G HN 0.451 nan 8.290 nan 0.000 0.528 60 K N 0.425 120.825 120.400 0.001 0.000 2.259 60 K HA 0.485 4.805 4.320 -0.000 0.000 0.252 60 K C -2.901 173.699 176.600 0.000 0.000 0.936 60 K CA -2.047 54.239 56.287 -0.002 0.000 0.810 60 K CB 2.609 35.105 32.500 -0.006 0.000 1.143 60 K HN -0.050 nan 8.250 nan 0.000 0.427 61 P HA 0.156 nan 4.420 nan 0.000 0.271 61 P C -0.809 176.488 177.300 -0.004 0.000 1.216 61 P CA -0.354 62.747 63.100 0.002 0.000 0.771 61 P CB 0.717 32.416 31.700 -0.002 0.000 0.864 62 V N 4.759 124.678 119.914 0.007 0.000 2.841 62 V HA 0.376 4.496 4.120 -0.000 0.000 0.310 62 V C -0.184 175.923 176.094 0.022 0.000 1.090 62 V CA -0.706 61.595 62.300 0.002 0.000 0.930 62 V CB 2.337 34.163 31.823 0.005 0.000 1.014 62 V HN 0.389 nan 8.190 nan 0.000 0.425 63 I N 4.162 124.739 120.570 0.011 0.000 2.392 63 I HA 0.487 4.657 4.170 -0.000 0.000 0.295 63 I C -0.275 175.880 176.117 0.063 0.000 0.985 63 I CA -0.469 60.858 61.300 0.045 0.000 1.221 63 I CB 1.906 39.921 38.000 0.026 0.000 1.366 63 I HN 0.249 nan 8.210 nan 0.000 0.467 64 V N 5.492 125.474 119.914 0.113 0.000 2.417 64 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 64 V C -0.320 175.864 176.094 0.149 0.000 1.024 64 V CA -0.484 61.879 62.300 0.106 0.000 0.861 64 V CB 2.023 33.892 31.823 0.077 0.000 0.985 64 V HN 0.906 nan 8.190 nan 0.000 0.436 65 C N 4.947 124.330 119.300 0.138 0.000 2.642 65 C HA 0.671 5.131 4.460 -0.000 0.000 0.344 65 C C 0.412 175.505 174.990 0.171 0.000 1.110 65 C CA -0.401 58.722 59.018 0.175 0.000 1.298 65 C CB 0.989 28.838 27.740 0.182 0.000 1.827 65 C HN 1.058 nan 8.230 nan 0.000 0.467 66 S N 3.390 119.196 115.700 0.176 0.000 2.592 66 S HA 0.421 4.891 4.470 -0.000 0.000 0.271 66 S C 0.907 175.629 174.600 0.202 0.000 1.326 66 S CA 0.399 58.679 58.200 0.133 0.000 1.024 66 S CB 1.340 64.580 63.200 0.066 0.000 0.921 66 S HN 1.069 nan 8.310 nan 0.000 0.527 67 T N -1.561 113.068 114.554 0.124 0.000 2.990 67 T HA 0.532 4.882 4.350 -0.000 0.000 0.250 67 T C 1.178 175.878 174.700 -0.001 0.000 1.041 67 T CA 0.265 62.458 62.100 0.155 0.000 1.010 67 T CB -0.841 68.091 68.868 0.107 0.000 1.003 67 T HN 1.902 nan 8.240 nan 0.000 0.499 68 G N 1.503 110.251 108.800 -0.086 0.000 2.782 68 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.228 68 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.228 68 G C -0.624 174.236 174.900 -0.068 0.000 1.372 68 G CA -0.511 44.505 45.100 -0.141 0.000 0.862 68 G HN 0.624 nan 8.290 nan 0.000 0.547 69 I N 2.120 122.649 120.570 -0.068 0.000 2.395 69 I HA 0.542 4.712 4.170 -0.000 0.000 0.289 69 I C 1.084 177.188 176.117 -0.022 0.000 1.023 69 I CA 1.157 62.434 61.300 -0.038 0.000 1.350 69 I CB 0.798 38.771 38.000 -0.045 0.000 1.409 69 I HN 2.003 nan 8.210 nan 0.000 0.507 70 G N 3.831 112.628 108.800 -0.006 0.000 2.619 70 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 70 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 70 G C 0.470 175.372 174.900 0.004 0.000 1.256 70 G CA -0.484 44.616 45.100 -0.000 0.000 0.826 70 G HN 0.915 nan 8.290 nan 0.000 0.619 71 G N 0.599 109.400 108.800 0.000 0.000 2.545 71 G HA2 0.033 3.992 3.960 -0.000 0.000 0.217 71 G HA3 0.033 3.992 3.960 -0.000 0.000 0.217 71 G C 0.185 175.089 174.900 0.007 0.000 1.218 71 G CA 2.268 47.367 45.100 -0.002 0.000 0.787 71 G HN 0.722 nan 8.290 nan 0.000 0.571 72 P HA -0.194 nan 4.420 nan 0.000 0.214 72 P C 2.534 179.862 177.300 0.046 0.000 1.172 72 P CA 2.845 65.948 63.100 0.005 0.000 0.925 72 P CB -0.377 31.320 31.700 -0.004 0.000 0.793 73 S N -2.203 113.541 115.700 0.073 0.000 2.402 73 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 73 S C 1.946 176.683 174.600 0.230 0.000 1.021 73 S CA 1.902 60.215 58.200 0.189 0.000 0.974 73 S CB -1.970 61.295 63.200 0.108 0.000 0.800 73 S HN 0.114 nan 8.310 nan 0.000 0.484 74 T N 3.076 117.696 114.554 0.111 0.000 2.684 74 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 74 T C 2.330 177.031 174.700 0.001 0.000 1.036 74 T CA 1.980 64.118 62.100 0.064 0.000 1.148 74 T CB -0.819 68.051 68.868 0.004 0.000 0.863 74 T HN 0.811 nan 8.240 nan 0.000 0.436 75 S N 1.230 116.931 115.700 0.002 0.000 2.399 75 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 75 S C 2.061 176.661 174.600 0.000 0.000 1.022 75 S CA 0.816 59.018 58.200 0.003 0.000 0.983 75 S CB -0.762 62.531 63.200 0.155 0.000 0.803 75 S HN 0.517 nan 8.310 nan 0.000 0.480 76 I N 2.106 122.663 120.570 -0.021 0.000 2.162 76 I HA -0.088 4.082 4.170 -0.000 0.000 0.238 76 I C 3.184 179.185 176.117 -0.194 0.000 1.076 76 I CA 1.106 62.322 61.300 -0.140 0.000 1.353 76 I CB -0.961 36.865 38.000 -0.290 0.000 1.063 76 I HN 0.434 nan 8.210 nan 0.000 0.408 77 A N 0.744 123.456 122.820 -0.181 0.000 1.892 77 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 77 A C 2.426 179.989 177.584 -0.036 0.000 1.188 77 A CA 2.083 54.036 52.037 -0.139 0.000 0.631 77 A CB -1.077 17.980 19.000 0.095 0.000 0.822 77 A HN 0.267 nan 8.150 nan 0.000 0.447 78 V N 0.101 119.954 119.914 -0.100 0.000 2.261 78 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 78 V C 2.617 178.631 176.094 -0.134 0.000 1.047 78 V CA 2.469 64.602 62.300 -0.278 0.000 1.015 78 V CB -0.850 30.614 31.823 -0.598 0.000 0.642 78 V HN 0.757 nan 8.190 nan 0.000 0.446 79 E N 1.023 121.171 120.200 -0.087 0.000 2.049 79 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 79 E C 2.088 178.715 176.600 0.045 0.000 1.007 79 E CA 2.225 58.627 56.400 0.003 0.000 0.809 79 E CB -0.361 29.366 29.700 0.046 0.000 0.749 79 E HN 0.690 nan 8.360 nan 0.000 0.450 80 E N -0.230 119.984 120.200 0.023 0.000 2.106 80 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 80 E C 2.336 178.979 176.600 0.072 0.000 0.984 80 E CA 0.913 57.335 56.400 0.037 0.000 0.806 80 E CB -0.137 29.560 29.700 -0.006 0.000 0.750 80 E HN 0.312 nan 8.360 nan 0.000 0.458 81 L N 0.664 121.959 121.223 0.120 0.000 2.093 81 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 81 L C 2.582 179.570 176.870 0.197 0.000 1.085 81 L CA 0.937 55.884 54.840 0.179 0.000 0.755 81 L CB -0.405 41.843 42.059 0.314 0.000 0.904 81 L HN 0.134 nan 8.230 nan 0.000 0.435 82 A N -0.548 122.440 122.820 0.280 0.000 1.902 82 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 82 A C 2.206 179.860 177.584 0.117 0.000 1.181 82 A CA 1.447 53.622 52.037 0.231 0.000 0.623 82 A CB -0.461 18.670 19.000 0.218 0.000 0.818 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 Q N -1.153 118.702 119.800 0.093 0.000 2.135 83 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 83 Q C 1.358 177.388 176.000 0.051 0.000 0.981 83 Q CA 1.052 56.893 55.803 0.064 0.000 0.856 83 Q CB -0.226 28.547 28.738 0.057 0.000 0.902 83 Q HN 0.468 nan 8.270 nan 0.000 0.425 84 L N -1.250 120.005 121.223 0.053 0.000 2.599 84 L HA 0.106 4.446 4.340 -0.000 0.000 0.230 84 L C 1.309 178.193 176.870 0.023 0.000 1.141 84 L CA 1.504 56.365 54.840 0.035 0.000 0.877 84 L CB -0.012 42.067 42.059 0.034 0.000 1.009 84 L HN 0.393 nan 8.230 nan 0.000 0.447 85 G N -1.382 107.435 108.800 0.028 0.000 2.192 85 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 85 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 85 G C 0.387 175.273 174.900 -0.024 0.000 0.999 85 G CA -0.410 44.695 45.100 0.009 0.000 0.659 85 G HN 0.084 nan 8.290 nan 0.000 0.503 86 I N 0.910 121.452 120.570 -0.048 0.000 2.556 86 I HA 0.305 4.475 4.170 -0.000 0.000 0.284 86 I C 1.306 177.304 176.117 -0.199 0.000 1.114 86 I CA 0.253 61.424 61.300 -0.214 0.000 1.418 86 I CB 1.060 38.815 38.000 -0.408 0.000 1.394 86 I HN 0.056 nan 8.210 nan 0.000 0.552 87 R N 2.853 123.206 120.500 -0.244 0.000 2.435 87 R HA 0.186 4.526 4.340 -0.000 0.000 0.221 87 R C -0.097 176.149 176.300 -0.090 0.000 0.885 87 R CA 0.305 56.359 56.100 -0.076 0.000 1.018 87 R CB 0.406 30.689 30.300 -0.028 0.000 1.259 87 R HN 0.526 nan 8.270 nan 0.000 0.597 88 T N 1.324 115.704 114.554 -0.289 0.000 2.812 88 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 88 T C -0.859 173.615 174.700 -0.377 0.000 0.990 88 T CA -0.273 61.725 62.100 -0.169 0.000 0.960 88 T CB 1.214 70.026 68.868 -0.093 0.000 0.948 88 T HN -0.159 nan 8.240 nan 0.000 0.438 89 F N 2.597 122.546 119.950 -0.002 0.000 2.477 89 F HA 0.542 5.069 4.527 -0.000 0.000 0.335 89 F C -0.168 175.629 175.800 -0.005 0.000 1.130 89 F CA -1.078 56.920 58.000 -0.003 0.000 0.948 89 F CB 1.334 40.328 39.000 -0.010 0.000 1.154 89 F HN 0.178 nan 8.300 nan 0.000 0.439 90 L N 4.385 125.690 121.223 0.137 0.000 2.298 90 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 90 L C -0.059 176.860 176.870 0.082 0.000 1.013 90 L CA -0.653 54.236 54.840 0.080 0.000 0.824 90 L CB 1.751 43.830 42.059 0.033 0.000 1.221 90 L HN 0.617 nan 8.230 nan 0.000 0.418 91 R N 4.007 124.547 120.500 0.065 0.000 2.297 91 R HA 0.489 4.829 4.340 -0.000 0.000 0.308 91 R C -0.999 175.317 176.300 0.027 0.000 1.029 91 R CA -0.516 55.614 56.100 0.049 0.000 0.929 91 R CB 1.420 31.741 30.300 0.036 0.000 1.046 91 R HN 0.466 nan 8.270 nan 0.000 0.461 92 I N 4.034 124.618 120.570 0.024 0.000 2.418 92 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 92 I C -0.623 175.501 176.117 0.011 0.000 1.008 92 I CA -0.028 61.279 61.300 0.012 0.000 1.104 92 I CB 1.325 39.329 38.000 0.007 0.000 1.264 92 I HN 0.848 nan 8.210 nan 0.000 0.438 93 G N 4.673 113.478 108.800 0.008 0.000 3.015 93 G HA2 0.708 4.668 3.960 -0.000 0.000 0.281 93 G HA3 0.708 4.668 3.960 -0.000 0.000 0.281 93 G C -0.977 173.931 174.900 0.012 0.000 1.386 93 G CA -0.398 44.708 45.100 0.010 0.000 0.959 93 G HN 0.575 nan 8.290 nan 0.000 0.522 94 T N -2.846 111.719 114.554 0.018 0.000 2.885 94 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 94 T C -0.446 174.275 174.700 0.035 0.000 1.019 94 T CA -0.651 61.465 62.100 0.025 0.000 1.010 94 T CB 2.071 70.956 68.868 0.028 0.000 1.022 94 T HN 0.839 nan 8.240 nan 0.000 0.466 95 T N -0.014 114.559 114.554 0.033 0.000 2.868 95 T HA 0.687 5.037 4.350 -0.000 0.000 0.306 95 T C -0.571 174.145 174.700 0.026 0.000 1.224 95 T CA -0.425 61.693 62.100 0.030 0.000 1.012 95 T CB 1.419 70.294 68.868 0.011 0.000 1.221 95 T HN 1.167 nan 8.240 nan 0.000 0.499 96 G N 1.460 110.274 108.800 0.024 0.000 2.370 96 G HA2 0.648 4.608 3.960 -0.000 0.000 0.317 96 G HA3 0.648 4.608 3.960 -0.000 0.000 0.317 96 G C -0.023 174.874 174.900 -0.004 0.000 1.162 96 G CA -0.231 44.878 45.100 0.014 0.000 0.922 96 G HN 0.980 nan 8.290 nan 0.000 0.454 97 A N 2.072 124.870 122.820 -0.036 0.000 2.407 97 A HA 0.513 4.833 4.320 -0.000 0.000 0.248 97 A C 1.116 178.651 177.584 -0.081 0.000 1.082 97 A CA -0.272 51.711 52.037 -0.090 0.000 0.785 97 A CB 0.212 19.136 19.000 -0.126 0.000 1.020 97 A HN 1.301 nan 8.150 nan 0.000 0.489 98 I N -2.048 118.449 120.570 -0.122 0.000 4.154 98 I HA 0.231 4.401 4.170 -0.000 0.000 0.334 98 I C -0.027 176.034 176.117 -0.094 0.000 1.371 98 I CA -0.309 60.941 61.300 -0.083 0.000 1.110 98 I CB 0.195 38.132 38.000 -0.104 0.000 1.085 98 I HN 0.338 nan 8.210 nan 0.000 0.398 99 Q N 2.900 122.595 119.800 -0.176 0.000 2.241 99 Q HA 0.362 4.702 4.340 -0.000 0.000 0.254 99 Q C -1.796 174.065 176.000 -0.233 0.000 0.917 99 Q CA -2.115 53.562 55.803 -0.211 0.000 0.919 99 Q CB 1.649 30.145 28.738 -0.405 0.000 1.237 99 Q HN 0.058 nan 8.270 nan 0.000 0.434 100 P HA -0.138 nan 4.420 nan 0.000 0.223 100 P C 0.758 178.035 177.300 -0.038 0.000 1.151 100 P CA 1.345 64.420 63.100 -0.042 0.000 0.787 100 P CB 0.131 31.847 31.700 0.025 0.000 0.788 101 H N -1.287 117.750 119.070 -0.054 0.000 2.551 101 H HA 0.215 4.771 4.556 0.000 0.000 0.266 101 H C 0.661 175.939 175.328 -0.083 0.000 0.964 101 H CA -0.255 55.766 56.048 -0.045 0.000 1.180 101 H CB -0.465 29.279 29.762 -0.031 0.000 1.408 101 H HN 0.117 nan 8.280 nan 0.000 0.563 102 I N 3.187 123.437 120.570 -0.534 0.000 2.371 102 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 102 I C -0.200 175.835 176.117 -0.137 0.000 1.028 102 I CA -0.341 60.702 61.300 -0.427 0.000 1.345 102 I CB 0.814 38.460 38.000 -0.590 0.000 1.407 102 I HN 0.115 nan 8.210 nan 0.000 0.501 103 N N 4.967 123.668 118.700 0.002 0.000 2.430 103 N HA 0.318 5.058 4.740 -0.000 0.000 0.298 103 N C -0.609 174.920 175.510 0.032 0.000 1.130 103 N CA -0.594 52.471 53.050 0.025 0.000 0.894 103 N CB 2.156 40.677 38.487 0.058 0.000 1.209 103 N HN 0.161 nan 8.380 nan 0.000 0.503 104 V N 0.926 120.855 119.914 0.025 0.000 2.557 104 V HA 0.236 4.356 4.120 -0.000 0.000 0.301 104 V C 1.560 177.684 176.094 0.050 0.000 1.026 104 V CA 1.216 63.535 62.300 0.032 0.000 1.137 104 V CB -0.076 31.764 31.823 0.028 0.000 0.917 104 V HN 1.068 nan 8.190 nan 0.000 0.484 105 G N 3.620 112.456 108.800 0.059 0.000 2.259 105 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 105 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 105 G C -0.063 174.891 174.900 0.090 0.000 1.001 105 G CA -0.053 45.101 45.100 0.091 0.000 0.627 105 G HN 0.670 nan 8.290 nan 0.000 0.501 106 D N 0.568 121.011 120.400 0.072 0.000 2.400 106 D HA 0.450 5.090 4.640 -0.000 0.000 0.238 106 D C 0.526 176.840 176.300 0.023 0.000 1.157 106 D CA 0.173 54.212 54.000 0.065 0.000 0.889 106 D CB 1.678 42.589 40.800 0.186 0.000 1.199 106 D HN 0.236 nan 8.370 nan 0.000 0.436 107 V N 2.606 122.498 119.914 -0.038 0.000 2.435 107 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 107 V C 0.125 176.216 176.094 -0.005 0.000 1.030 107 V CA -0.722 61.539 62.300 -0.064 0.000 0.881 107 V CB 1.181 32.901 31.823 -0.171 0.000 0.983 107 V HN 0.275 nan 8.190 nan 0.000 0.445 108 L N 5.519 126.747 121.223 0.008 0.000 2.305 108 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 108 L C -0.592 176.277 176.870 -0.002 0.000 1.013 108 L CA -0.746 54.110 54.840 0.027 0.000 0.819 108 L CB 1.842 43.914 42.059 0.022 0.000 1.227 108 L HN 0.327 nan 8.230 nan 0.000 0.417 109 V N 2.055 121.968 119.914 -0.002 0.000 2.394 109 V HA 0.328 4.448 4.120 -0.000 0.000 0.282 109 V C 0.313 176.403 176.094 -0.007 0.000 1.031 109 V CA -0.340 61.951 62.300 -0.014 0.000 0.881 109 V CB 1.755 33.560 31.823 -0.029 0.000 0.982 109 V HN 0.737 nan 8.190 nan 0.000 0.451 110 T N 3.323 117.870 114.554 -0.012 0.000 2.767 110 T HA 0.260 4.610 4.350 -0.000 0.000 0.288 110 T C 1.235 175.931 174.700 -0.006 0.000 0.963 110 T CA 0.025 62.118 62.100 -0.012 0.000 1.019 110 T CB 1.403 70.260 68.868 -0.018 0.000 0.923 110 T HN 0.938 nan 8.240 nan 0.000 0.468 111 T N 0.674 115.228 114.554 -0.001 0.000 2.894 111 T HA 0.500 4.850 4.350 -0.000 0.000 0.258 111 T C 0.765 175.472 174.700 0.011 0.000 1.043 111 T CA 0.279 62.386 62.100 0.012 0.000 1.141 111 T CB 0.147 69.028 68.868 0.021 0.000 0.873 111 T HN 0.783 nan 8.240 nan 0.000 0.449 112 A N -0.041 122.776 122.820 -0.004 0.000 2.586 112 A HA 0.688 5.008 4.320 -0.000 0.000 0.290 112 A C -1.139 176.426 177.584 -0.032 0.000 1.086 112 A CA -0.837 51.195 52.037 -0.009 0.000 0.665 112 A CB 1.225 20.221 19.000 -0.008 0.000 1.279 112 A HN 0.197 nan 8.150 nan 0.000 0.423 113 S N -0.402 115.278 115.700 -0.034 0.000 2.536 113 S HA 0.584 5.054 4.470 -0.000 0.000 0.298 113 S C -0.497 174.051 174.600 -0.088 0.000 1.083 113 S CA -0.525 57.635 58.200 -0.067 0.000 0.995 113 S CB 1.714 64.884 63.200 -0.050 0.000 1.058 113 S HN 0.905 nan 8.310 nan 0.000 0.488 114 V N 3.436 123.246 119.914 -0.174 0.000 2.446 114 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 114 V C 0.659 176.670 176.094 -0.139 0.000 1.030 114 V CA 0.010 62.169 62.300 -0.234 0.000 1.033 114 V CB -0.175 31.298 31.823 -0.583 0.000 0.993 114 V HN 0.690 nan 8.190 nan 0.000 0.477 115 R N 5.533 126.008 120.500 -0.041 0.000 2.878 115 R HA 0.252 4.592 4.340 -0.000 0.000 0.239 115 R C -0.006 176.338 176.300 0.073 0.000 1.515 115 R CA -0.033 56.083 56.100 0.026 0.000 1.210 115 R CB -0.072 30.268 30.300 0.067 0.000 1.209 115 R HN 0.666 nan 8.270 nan 0.000 0.610 116 L N 2.628 123.896 121.223 0.076 0.000 2.978 116 L HA 0.168 4.508 4.340 -0.000 0.000 0.239 116 L C 0.146 177.102 176.870 0.144 0.000 1.293 116 L CA -0.326 54.624 54.840 0.183 0.000 1.085 116 L CB -0.667 41.544 42.059 0.253 0.000 1.432 116 L HN 0.518 nan 8.230 nan 0.000 0.512 117 D N -1.457 119.004 120.400 0.103 0.000 2.553 117 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 117 D C 0.664 177.010 176.300 0.076 0.000 1.062 117 D CA -0.343 53.700 54.000 0.072 0.000 1.085 117 D CB 1.927 42.754 40.800 0.044 0.000 1.350 117 D HN -0.059 nan 8.370 nan 0.000 0.575 118 G N -0.935 107.890 108.800 0.043 0.000 2.720 118 G HA2 0.220 4.180 3.960 -0.000 0.000 0.204 118 G HA3 0.220 4.180 3.960 -0.000 0.000 0.204 118 G C 1.317 176.209 174.900 -0.013 0.000 1.113 118 G CA 0.670 45.792 45.100 0.036 0.000 0.805 118 G HN 0.609 nan 8.290 nan 0.000 0.536 119 A N 1.796 124.570 122.820 -0.076 0.000 1.933 119 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 119 A C 2.699 180.390 177.584 0.178 0.000 1.175 119 A CA 2.486 54.454 52.037 -0.115 0.000 0.628 119 A CB -0.836 18.154 19.000 -0.016 0.000 0.814 119 A HN 0.810 nan 8.150 nan 0.000 0.444 120 S N 0.376 116.183 115.700 0.178 0.000 2.392 120 S HA -0.207 4.262 4.470 -0.000 0.000 0.232 120 S C 1.806 176.560 174.600 0.258 0.000 1.041 120 S CA 1.747 60.084 58.200 0.228 0.000 1.026 120 S CB -0.857 62.419 63.200 0.127 0.000 0.845 120 S HN 0.482 nan 8.310 nan 0.000 0.465 121 L N 0.638 121.992 121.223 0.219 0.000 2.201 121 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 121 L C 2.612 179.578 176.870 0.160 0.000 1.105 121 L CA 1.363 56.315 54.840 0.185 0.000 0.775 121 L CB -0.790 41.378 42.059 0.183 0.000 0.913 121 L HN 0.506 nan 8.230 nan 0.000 0.440 122 H N -1.451 117.580 119.070 -0.065 0.000 2.546 122 H HA -0.062 4.494 4.556 -0.000 0.000 0.277 122 H C 1.486 176.503 175.328 -0.519 0.000 1.004 122 H CA 0.869 56.738 56.048 -0.298 0.000 1.231 122 H CB 0.282 29.801 29.762 -0.405 0.000 1.382 122 H HN 0.350 nan 8.280 nan 0.000 0.580 123 F N -0.368 119.604 119.950 0.038 0.000 2.637 123 F HA 0.429 4.956 4.527 -0.000 0.000 0.284 123 F C 0.888 176.601 175.800 -0.144 0.000 1.105 123 F CA 0.123 58.086 58.000 -0.061 0.000 1.356 123 F CB 1.007 39.955 39.000 -0.086 0.000 1.096 123 F HN -0.028 nan 8.300 nan 0.000 0.616 124 A N 0.177 123.021 122.820 0.040 0.000 2.594 124 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 124 A C -2.826 174.782 177.584 0.039 0.000 1.061 124 A CA -1.330 50.663 52.037 -0.074 0.000 0.689 124 A CB 0.513 19.276 19.000 -0.395 0.000 1.280 124 A HN -0.188 nan 8.150 nan 0.000 0.406 125 P HA 0.113 nan 4.420 nan 0.000 0.270 125 P C 0.902 178.285 177.300 0.139 0.000 1.223 125 P CA -0.247 62.907 63.100 0.089 0.000 0.785 125 P CB 0.669 32.419 31.700 0.082 0.000 0.923 126 L N 1.888 123.181 121.223 0.116 0.000 2.129 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 126 L C 2.223 179.174 176.870 0.134 0.000 1.087 126 L CA 1.869 56.783 54.840 0.123 0.000 0.757 126 L CB -1.175 40.944 42.059 0.099 0.000 0.896 126 L HN 0.452 nan 8.230 nan 0.000 0.434 127 E N -1.117 119.161 120.200 0.129 0.000 2.409 127 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 127 E C 0.742 177.420 176.600 0.128 0.000 1.024 127 E CA 0.087 56.552 56.400 0.107 0.000 0.861 127 E CB -0.700 29.051 29.700 0.084 0.000 0.788 127 E HN 0.442 nan 8.360 nan 0.000 0.521 128 F N 4.103 124.076 119.950 0.038 0.000 2.456 128 F HA 0.233 4.760 4.527 0.000 0.000 0.358 128 F C -2.035 173.784 175.800 0.032 0.000 1.095 128 F CA -2.673 55.349 58.000 0.036 0.000 1.216 128 F CB 0.816 39.842 39.000 0.044 0.000 1.125 128 F HN -0.182 nan 8.300 nan 0.000 0.549 129 P HA 0.128 nan 4.420 nan 0.000 0.282 129 P C -1.155 176.180 177.300 0.058 0.000 1.262 129 P CA -0.322 62.708 63.100 -0.117 0.000 0.773 129 P CB 1.219 32.774 31.700 -0.243 0.000 0.879 130 A N 4.175 127.054 122.820 0.099 0.000 3.037 130 A HA 0.254 4.574 4.320 -0.000 0.000 0.272 130 A C 0.284 177.901 177.584 0.056 0.000 1.723 130 A CA -0.337 51.766 52.037 0.110 0.000 1.413 130 A CB -0.927 18.113 19.000 0.067 0.000 1.112 130 A HN 0.478 nan 8.150 nan 0.000 0.606 131 V N 1.962 121.913 119.914 0.060 0.000 2.472 131 V HA 0.705 4.825 4.120 -0.000 0.000 0.290 131 V C 0.576 176.702 176.094 0.054 0.000 1.037 131 V CA -0.273 62.046 62.300 0.033 0.000 0.908 131 V CB 1.241 33.063 31.823 -0.001 0.000 0.985 131 V HN 0.918 nan 8.190 nan 0.000 0.454 132 A N 4.427 127.273 122.820 0.044 0.000 2.386 132 A HA 0.364 4.684 4.320 -0.000 0.000 0.248 132 A C 0.163 177.791 177.584 0.074 0.000 1.082 132 A CA 0.011 52.077 52.037 0.049 0.000 0.789 132 A CB 0.084 19.102 19.000 0.029 0.000 1.025 132 A HN 1.097 nan 8.150 nan 0.000 0.490 133 D N 0.457 120.904 120.400 0.077 0.000 2.455 133 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 133 D C 0.664 177.035 176.300 0.119 0.000 1.138 133 D CA -0.007 54.056 54.000 0.105 0.000 0.877 133 D CB 0.157 41.012 40.800 0.091 0.000 1.187 133 D HN 0.416 nan 8.370 nan 0.000 0.451 134 F N 2.736 122.695 119.950 0.015 0.000 2.134 134 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 134 F C 1.918 177.723 175.800 0.009 0.000 1.097 134 F CA 1.360 59.365 58.000 0.009 0.000 1.264 134 F CB 0.069 39.072 39.000 0.006 0.000 1.001 134 F HN 0.545 nan 8.300 nan 0.000 0.479 135 E N -0.424 119.796 120.200 0.032 0.000 2.058 135 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 135 E C 2.326 178.854 176.600 -0.119 0.000 0.997 135 E CA 1.738 58.097 56.400 -0.068 0.000 0.801 135 E CB -0.437 29.288 29.700 0.041 0.000 0.746 135 E HN 0.468 nan 8.360 nan 0.000 0.450 136 C N 0.177 119.442 119.300 -0.058 0.000 2.432 136 C HA -0.115 4.345 4.460 -0.000 0.000 0.277 136 C C 2.843 177.780 174.990 -0.089 0.000 1.249 136 C CA 1.143 60.132 59.018 -0.049 0.000 1.725 136 C CB -1.027 26.712 27.740 -0.002 0.000 2.028 136 C HN 0.514 nan 8.230 nan 0.000 0.477 137 T N 0.572 115.056 114.554 -0.116 0.000 2.684 137 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 137 T C 1.819 176.399 174.700 -0.200 0.000 1.036 137 T CA 2.203 64.223 62.100 -0.134 0.000 1.148 137 T CB -0.573 68.225 68.868 -0.118 0.000 0.863 137 T HN 0.584 nan 8.240 nan 0.000 0.436 138 T N 1.914 116.259 114.554 -0.348 0.000 2.684 138 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 138 T C 2.370 176.958 174.700 -0.188 0.000 1.036 138 T CA 1.269 63.163 62.100 -0.343 0.000 1.148 138 T CB -0.580 67.972 68.868 -0.527 0.000 0.863 138 T HN 0.447 nan 8.240 nan 0.000 0.436 139 A N 0.928 123.658 122.820 -0.150 0.000 1.902 139 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 139 A C 2.300 179.838 177.584 -0.077 0.000 1.181 139 A CA 1.300 53.281 52.037 -0.092 0.000 0.623 139 A CB -0.811 18.148 19.000 -0.068 0.000 0.818 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 L N -0.834 120.342 121.223 -0.078 0.000 2.027 140 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 140 L C 2.558 179.386 176.870 -0.069 0.000 1.074 140 L CA 1.014 55.816 54.840 -0.063 0.000 0.745 140 L CB -0.557 41.469 42.059 -0.054 0.000 0.898 140 L HN 0.233 nan 8.230 nan 0.000 0.433 141 V N -0.104 119.761 119.914 -0.082 0.000 2.287 141 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 141 V C 2.416 178.468 176.094 -0.070 0.000 1.053 141 V CA 2.005 64.259 62.300 -0.077 0.000 1.027 141 V CB -0.418 31.355 31.823 -0.085 0.000 0.646 141 V HN 0.445 nan 8.190 nan 0.000 0.447 142 E N -0.299 119.857 120.200 -0.072 0.000 2.047 142 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 142 E C 2.348 178.919 176.600 -0.047 0.000 0.987 142 E CA 1.187 57.553 56.400 -0.057 0.000 0.799 142 E CB -0.380 29.286 29.700 -0.057 0.000 0.752 142 E HN 0.580 nan 8.360 nan 0.000 0.449 143 A N 1.448 124.240 122.820 -0.047 0.000 1.892 143 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 143 A C 2.394 179.954 177.584 -0.041 0.000 1.188 143 A CA 2.132 54.146 52.037 -0.038 0.000 0.631 143 A CB -0.916 18.063 19.000 -0.036 0.000 0.822 143 A HN 0.337 nan 8.150 nan 0.000 0.447 144 A N -0.848 121.938 122.820 -0.057 0.000 1.933 144 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 144 A C 2.125 179.670 177.584 -0.065 0.000 1.175 144 A CA 2.058 54.049 52.037 -0.076 0.000 0.628 144 A CB -0.412 18.530 19.000 -0.097 0.000 0.814 144 A HN 0.564 nan 8.150 nan 0.000 0.444 145 K N 0.094 120.462 120.400 -0.054 0.000 2.097 145 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 145 K C 2.308 178.893 176.600 -0.026 0.000 1.050 145 K CA 1.516 57.777 56.287 -0.042 0.000 0.938 145 K CB -0.139 32.337 32.500 -0.040 0.000 0.718 145 K HN 0.616 nan 8.250 nan 0.000 0.442 146 S N 0.568 116.255 115.700 -0.022 0.000 2.461 146 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 146 S C 1.766 176.366 174.600 -0.000 0.000 1.005 146 S CA 0.818 59.011 58.200 -0.011 0.000 0.942 146 S CB -0.405 62.788 63.200 -0.013 0.000 0.776 146 S HN 0.469 nan 8.310 nan 0.000 0.514 147 I N -2.029 118.544 120.570 0.005 0.000 3.883 147 I HA 0.585 4.754 4.170 -0.000 0.000 0.326 147 I C 1.404 177.556 176.117 0.058 0.000 1.283 147 I CA 0.434 61.755 61.300 0.035 0.000 1.161 147 I CB -0.059 37.974 38.000 0.055 0.000 1.012 147 I HN 0.319 nan 8.210 nan 0.000 0.421 148 G N 1.169 109.984 108.800 0.024 0.000 2.176 148 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 148 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 148 G C 0.586 175.501 174.900 0.025 0.000 0.979 148 G CA -0.010 45.105 45.100 0.025 0.000 0.641 148 G HN 1.021 nan 8.290 nan 0.000 0.530 149 A N 0.533 123.349 122.820 -0.007 0.000 2.531 149 A HA 0.546 4.866 4.320 -0.000 0.000 0.236 149 A C 1.087 178.602 177.584 -0.114 0.000 1.062 149 A CA 1.504 53.470 52.037 -0.119 0.000 0.760 149 A CB 0.175 18.905 19.000 -0.450 0.000 0.995 149 A HN 1.880 nan 8.150 nan 0.000 0.501 150 T N 1.765 116.263 114.554 -0.094 0.000 2.727 150 T HA 0.477 4.827 4.350 -0.000 0.000 0.295 150 T C 0.087 174.644 174.700 -0.238 0.000 0.915 150 T CA 0.093 62.113 62.100 -0.133 0.000 1.066 150 T CB -0.421 68.406 68.868 -0.069 0.000 0.891 150 T HN 0.588 nan 8.240 nan 0.000 0.516 151 T N 5.290 119.653 114.554 -0.318 0.000 2.887 151 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 151 T C -0.925 173.492 174.700 -0.472 0.000 1.021 151 T CA -0.748 61.169 62.100 -0.305 0.000 1.000 151 T CB 0.969 69.734 68.868 -0.172 0.000 1.034 151 T HN 0.709 nan 8.240 nan 0.000 0.467 152 H N 0.807 119.867 119.070 -0.017 0.000 2.589 152 H HA 0.534 5.090 4.556 -0.000 0.000 0.351 152 H C -1.085 174.237 175.328 -0.009 0.000 1.074 152 H CA -0.504 55.547 56.048 0.005 0.000 1.203 152 H CB 1.796 31.568 29.762 0.017 0.000 1.558 152 H HN 0.252 nan 8.280 nan 0.000 0.522 153 V N 2.425 122.402 119.914 0.106 0.000 2.417 153 V HA 0.719 4.839 4.120 -0.000 0.000 0.291 153 V C 0.530 176.655 176.094 0.053 0.000 1.024 153 V CA -0.207 62.123 62.300 0.050 0.000 0.861 153 V CB 1.375 33.210 31.823 0.019 0.000 0.985 153 V HN 1.079 nan 8.190 nan 0.000 0.436 154 G N 3.137 111.955 108.800 0.030 0.000 2.335 154 G HA2 0.423 4.383 3.960 -0.000 0.000 0.291 154 G HA3 0.423 4.383 3.960 -0.000 0.000 0.291 154 G C -1.462 173.432 174.900 -0.008 0.000 1.261 154 G CA -0.506 44.604 45.100 0.017 0.000 0.871 154 G HN 0.463 nan 8.290 nan 0.000 0.491 155 V N 0.646 120.547 119.914 -0.022 0.000 2.649 155 V HA 0.600 4.720 4.120 -0.000 0.000 0.292 155 V C 0.403 176.443 176.094 -0.091 0.000 1.055 155 V CA 0.039 62.308 62.300 -0.051 0.000 1.023 155 V CB 1.357 33.149 31.823 -0.051 0.000 0.992 155 V HN 0.760 nan 8.190 nan 0.000 0.480 156 T N 3.575 118.062 114.554 -0.112 0.000 2.856 156 T HA 0.633 4.983 4.350 -0.000 0.000 0.283 156 T C -0.076 174.491 174.700 -0.222 0.000 1.008 156 T CA -0.271 61.739 62.100 -0.150 0.000 0.997 156 T CB 1.599 70.410 68.868 -0.095 0.000 0.992 156 T HN 0.901 nan 8.240 nan 0.000 0.454 157 A N 2.334 124.960 122.820 -0.324 0.000 2.302 157 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 157 A C 0.372 177.887 177.584 -0.115 0.000 1.235 157 A CA -0.410 51.390 52.037 -0.396 0.000 0.876 157 A CB 0.259 18.824 19.000 -0.725 0.000 1.133 157 A HN 0.624 nan 8.150 nan 0.000 0.533 158 S N 2.222 117.870 115.700 -0.086 0.000 2.498 158 S HA 0.545 5.015 4.470 -0.000 0.000 0.324 158 S C -0.082 174.529 174.600 0.018 0.000 1.071 158 S CA -0.289 57.904 58.200 -0.011 0.000 1.113 158 S CB 0.421 63.607 63.200 -0.024 0.000 0.976 158 S HN 1.081 nan 8.310 nan 0.000 0.462 159 S N 3.396 119.109 115.700 0.023 0.000 2.501 159 S HA 0.393 4.863 4.470 -0.000 0.000 0.301 159 S C 0.374 174.959 174.600 -0.026 0.000 1.096 159 S CA -0.599 57.596 58.200 -0.007 0.000 1.063 159 S CB 1.375 64.507 63.200 -0.112 0.000 1.042 159 S HN 0.682 nan 8.310 nan 0.000 0.494 160 D N 1.901 122.293 120.400 -0.014 0.000 2.348 160 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 160 D C 0.809 177.093 176.300 -0.026 0.000 0.970 160 D CA 0.971 54.967 54.000 -0.008 0.000 0.889 160 D CB 0.132 40.944 40.800 0.019 0.000 0.912 160 D HN 0.743 nan 8.370 nan 0.000 0.524 161 T N -3.823 110.682 114.554 -0.083 0.000 2.924 161 T HA 0.303 4.653 4.350 -0.000 0.000 0.291 161 T C 0.532 175.175 174.700 -0.096 0.000 1.045 161 T CA -0.888 61.176 62.100 -0.060 0.000 1.015 161 T CB 1.297 70.115 68.868 -0.083 0.000 1.103 161 T HN -0.110 nan 8.240 nan 0.000 0.496 162 F N -0.277 119.544 119.950 -0.214 0.000 2.473 162 F HA 0.218 4.745 4.527 -0.000 0.000 0.294 162 F C 1.000 176.466 175.800 -0.557 0.000 1.103 162 F CA 0.594 58.349 58.000 -0.407 0.000 1.442 162 F CB -0.011 38.692 39.000 -0.496 0.000 1.097 162 F HN 0.652 nan 8.300 nan 0.000 0.547 163 Y N 0.734 121.006 120.300 -0.048 0.000 2.344 163 Y HA 0.162 4.712 4.550 -0.000 0.000 0.261 163 Y C -0.452 175.280 175.900 -0.279 0.000 1.080 163 Y CA 0.443 58.467 58.100 -0.128 0.000 1.151 163 Y CB -2.027 36.442 38.460 0.016 0.000 1.059 163 Y HN -0.203 nan 8.280 nan 0.000 0.490 164 P HA -0.085 nan 4.420 nan 0.000 0.216 164 P C 1.570 178.592 177.300 -0.463 0.000 1.153 164 P CA 2.228 65.187 63.100 -0.235 0.000 0.848 164 P CB -0.235 31.381 31.700 -0.140 0.000 0.787 165 G N -0.114 108.287 108.800 -0.665 0.000 2.498 165 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 165 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 165 G C 1.395 175.863 174.900 -0.719 0.000 1.119 165 G CA 0.327 44.760 45.100 -1.113 0.000 0.766 165 G HN 0.378 nan 8.290 nan 0.000 0.552 166 Q N -0.614 118.742 119.800 -0.741 0.000 2.188 166 Q HA 0.199 4.539 4.340 -0.000 0.000 0.212 166 Q C 0.101 175.754 176.000 -0.579 0.000 0.846 166 Q CA -0.287 54.821 55.803 -1.158 0.000 0.989 166 Q CB 0.428 28.395 28.738 -1.286 0.000 1.114 166 Q HN 0.548 nan 8.270 nan 0.000 0.488 167 E N 1.440 121.431 120.200 -0.347 0.000 2.328 167 E HA -0.241 4.109 4.350 -0.000 0.000 0.233 167 E C -0.810 175.638 176.600 -0.253 0.000 1.219 167 E CA 0.177 56.429 56.400 -0.247 0.000 0.717 167 E CB -0.374 29.331 29.700 0.009 0.000 1.210 167 E HN 0.341 nan 8.360 nan 0.000 0.381 168 R N -0.120 120.216 120.500 -0.273 0.000 2.298 168 R HA 0.141 4.481 4.340 -0.000 0.000 0.310 168 R C 0.411 176.620 176.300 -0.152 0.000 1.068 168 R CA 0.013 56.047 56.100 -0.111 0.000 0.957 168 R CB 0.415 30.690 30.300 -0.041 0.000 1.003 168 R HN 0.198 nan 8.270 nan 0.000 0.454 169 Y N -0.353 119.982 120.300 0.059 0.000 2.481 169 Y HA 0.011 4.561 4.550 -0.000 0.000 0.258 169 Y C 0.878 176.809 175.900 0.052 0.000 1.103 169 Y CA -0.023 58.107 58.100 0.050 0.000 1.287 169 Y CB 0.478 38.957 38.460 0.032 0.000 1.108 169 Y HN 0.506 nan 8.280 nan 0.000 0.529 170 D N 1.591 122.115 120.400 0.206 0.000 2.767 170 D HA 0.057 4.697 4.640 -0.000 0.000 0.231 170 D C -0.032 176.333 176.300 0.109 0.000 1.105 170 D CA 0.248 54.336 54.000 0.146 0.000 1.024 170 D CB -0.339 40.544 40.800 0.139 0.000 1.123 170 D HN 0.247 nan 8.370 nan 0.000 0.470 171 T N -2.644 111.948 114.554 0.064 0.000 2.907 171 T HA 0.157 4.507 4.350 -0.000 0.000 0.290 171 T C 1.026 175.730 174.700 0.007 0.000 1.066 171 T CA -0.867 61.222 62.100 -0.018 0.000 1.012 171 T CB 0.700 69.540 68.868 -0.047 0.000 1.184 171 T HN 0.073 nan 8.240 nan 0.000 0.522 172 Y N 1.781 122.012 120.300 -0.115 0.000 2.102 172 Y HA -0.200 4.350 4.550 -0.000 0.000 0.280 172 Y C 2.610 178.489 175.900 -0.035 0.000 1.178 172 Y CA 2.813 60.869 58.100 -0.073 0.000 1.146 172 Y CB -0.504 37.902 38.460 -0.090 0.000 0.968 172 Y HN 0.756 nan 8.280 nan 0.000 0.504 173 S N -1.333 114.293 115.700 -0.123 0.000 2.470 173 S HA 0.211 4.681 4.470 -0.000 0.000 0.222 173 S C 1.835 176.385 174.600 -0.084 0.000 1.024 173 S CA 0.478 58.566 58.200 -0.187 0.000 0.931 173 S CB -0.401 62.796 63.200 -0.004 0.000 0.791 173 S HN 1.043 nan 8.310 nan 0.000 0.513 174 G N 2.250 111.045 108.800 -0.009 0.000 2.187 174 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 174 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 174 G C 0.001 174.998 174.900 0.162 0.000 1.000 174 G CA 0.545 45.693 45.100 0.079 0.000 0.718 174 G HN 0.979 nan 8.290 nan 0.000 0.519 175 R N -1.627 118.934 120.500 0.101 0.000 2.854 175 R HA 0.828 5.168 4.340 -0.000 0.000 0.271 175 R C -1.002 175.320 176.300 0.037 0.000 0.996 175 R CA -1.124 55.056 56.100 0.135 0.000 0.961 175 R CB 2.236 32.594 30.300 0.096 0.000 1.182 175 R HN 0.186 nan 8.270 nan 0.000 0.479 176 V N 2.308 122.247 119.914 0.042 0.000 2.444 176 V HA 0.194 4.314 4.120 -0.000 0.000 0.294 176 V C 0.104 176.257 176.094 0.098 0.000 1.022 176 V CA -1.068 61.211 62.300 -0.035 0.000 0.850 176 V CB 1.808 33.483 31.823 -0.247 0.000 0.992 176 V HN 0.674 nan 8.190 nan 0.000 0.426 177 V N 6.403 126.396 119.914 0.131 0.000 2.872 177 V HA -0.068 4.052 4.120 -0.000 0.000 0.302 177 V C 1.974 178.179 176.094 0.184 0.000 1.166 177 V CA 1.122 63.523 62.300 0.170 0.000 1.298 177 V CB 0.637 32.590 31.823 0.217 0.000 0.894 177 V HN 1.008 nan 8.190 nan 0.000 0.509 178 R N 3.817 124.397 120.500 0.133 0.000 2.113 178 R HA -0.275 4.065 4.340 -0.000 0.000 0.244 178 R C 1.968 178.310 176.300 0.069 0.000 1.142 178 R CA 2.781 58.938 56.100 0.094 0.000 0.953 178 R CB -0.641 29.701 30.300 0.069 0.000 0.860 178 R HN 1.007 nan 8.270 nan 0.000 0.438 179 H N -0.948 118.103 119.070 -0.031 0.000 2.394 179 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 179 H C 1.164 176.302 175.328 -0.316 0.000 1.113 179 H CA 2.519 58.447 56.048 -0.200 0.000 1.277 179 H CB -0.190 29.392 29.762 -0.299 0.000 1.370 179 H HN 0.305 nan 8.280 nan 0.000 0.506 180 F N -0.221 119.758 119.950 0.048 0.000 2.721 180 F HA 0.219 4.746 4.527 -0.000 0.000 0.301 180 F C 0.862 176.650 175.800 -0.021 0.000 1.096 180 F CA -0.265 57.739 58.000 0.007 0.000 1.308 180 F CB 0.364 39.408 39.000 0.074 0.000 1.086 180 F HN -0.182 nan 8.300 nan 0.000 0.587 181 K N 0.975 121.451 120.400 0.126 0.000 2.419 181 K HA 0.175 4.495 4.320 -0.000 0.000 0.282 181 K C 1.105 177.734 176.600 0.048 0.000 1.056 181 K CA 0.885 57.248 56.287 0.127 0.000 1.035 181 K CB 0.038 32.605 32.500 0.112 0.000 0.921 181 K HN 0.406 nan 8.250 nan 0.000 0.472 182 G N 2.146 110.996 108.800 0.083 0.000 2.148 182 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 182 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 182 G C 0.912 175.752 174.900 -0.100 0.000 0.981 182 G CA 0.803 45.904 45.100 0.003 0.000 0.670 182 G HN 0.691 nan 8.290 nan 0.000 0.528 183 S N -0.644 115.001 115.700 -0.091 0.000 2.383 183 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 183 S C 2.269 176.642 174.600 -0.378 0.000 1.026 183 S CA 1.682 59.695 58.200 -0.311 0.000 0.981 183 S CB -0.292 62.899 63.200 -0.015 0.000 0.818 183 S HN 0.693 nan 8.310 nan 0.000 0.472 184 M N 1.481 121.107 119.600 0.043 0.000 2.117 184 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 184 M C 2.392 178.718 176.300 0.044 0.000 1.065 184 M CA 2.065 57.486 55.300 0.201 0.000 1.114 184 M CB -0.298 32.492 32.600 0.316 0.000 1.361 184 M HN 0.532 nan 8.290 nan 0.000 0.408 185 E N 0.030 120.222 120.200 -0.014 0.000 2.085 185 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 185 E C 1.830 178.376 176.600 -0.089 0.000 0.994 185 E CA 1.404 57.783 56.400 -0.034 0.000 0.801 185 E CB -0.014 29.666 29.700 -0.034 0.000 0.743 185 E HN 0.538 nan 8.360 nan 0.000 0.453 186 E N -0.259 119.802 120.200 -0.231 0.000 2.051 186 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 186 E C 1.854 178.360 176.600 -0.158 0.000 0.991 186 E CA 1.213 57.434 56.400 -0.298 0.000 0.799 186 E CB -0.283 29.089 29.700 -0.548 0.000 0.748 186 E HN 0.512 nan 8.360 nan 0.000 0.449 187 W N 1.385 122.678 121.300 -0.012 0.000 2.363 187 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 187 W C 2.564 179.043 176.519 -0.067 0.000 1.212 187 W CA 0.120 57.434 57.345 -0.052 0.000 1.260 187 W CB -0.224 29.169 29.460 -0.112 0.000 1.131 187 W HN 0.151 nan 8.180 nan 0.000 0.530 188 Q N 0.473 120.359 119.800 0.143 0.000 2.030 188 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 188 Q C 2.527 178.562 176.000 0.058 0.000 0.986 188 Q CA 1.937 57.780 55.803 0.067 0.000 0.843 188 Q CB -0.654 28.107 28.738 0.038 0.000 0.904 188 Q HN 0.328 nan 8.270 nan 0.000 0.420 189 A N 0.495 123.339 122.820 0.040 0.000 1.978 189 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 189 A C 1.848 179.461 177.584 0.047 0.000 1.170 189 A CA 1.399 53.452 52.037 0.028 0.000 0.636 189 A CB -0.400 18.600 19.000 -0.000 0.000 0.810 189 A HN 0.336 nan 8.150 nan 0.000 0.448 190 M N -1.253 118.396 119.600 0.082 0.000 2.561 190 M HA 0.191 4.671 4.480 -0.000 0.000 0.238 190 M C 1.303 177.652 176.300 0.081 0.000 1.131 190 M CA 0.733 56.091 55.300 0.097 0.000 1.046 190 M CB 0.236 32.935 32.600 0.166 0.000 1.532 190 M HN 0.601 nan 8.290 nan 0.000 0.497 191 G N 0.552 109.395 108.800 0.071 0.000 2.159 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 191 G C 0.117 175.034 174.900 0.029 0.000 0.977 191 G CA -0.112 45.021 45.100 0.054 0.000 0.652 191 G HN 0.320 nan 8.290 nan 0.000 0.531 192 V N 1.622 121.552 119.914 0.027 0.000 2.644 192 V HA 0.068 4.188 4.120 -0.000 0.000 0.305 192 V C 1.946 177.985 176.094 -0.092 0.000 1.053 192 V CA 1.401 63.672 62.300 -0.050 0.000 1.186 192 V CB 0.960 32.733 31.823 -0.084 0.000 0.895 192 V HN 0.420 nan 8.190 nan 0.000 0.490 193 M N 3.094 122.623 119.600 -0.117 0.000 2.236 193 M HA 0.075 4.555 4.480 -0.000 0.000 0.266 193 M C 0.668 176.856 176.300 -0.186 0.000 1.070 193 M CA 1.153 56.366 55.300 -0.145 0.000 1.137 193 M CB -0.036 32.498 32.600 -0.111 0.000 1.378 193 M HN 0.982 nan 8.290 nan 0.000 0.426 194 N N -1.870 116.699 118.700 -0.219 0.000 3.185 194 N HA 0.147 4.887 4.740 -0.000 0.000 0.238 194 N C -2.018 173.328 175.510 -0.273 0.000 1.451 194 N CA -0.664 52.261 53.050 -0.209 0.000 0.888 194 N CB 1.112 39.535 38.487 -0.107 0.000 1.413 194 N HN -0.112 nan 8.380 nan 0.000 0.511 195 Y N -0.048 120.195 120.300 -0.096 0.000 2.360 195 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 195 Y C 0.369 176.209 175.900 -0.100 0.000 1.039 195 Y CA -0.118 57.911 58.100 -0.118 0.000 1.109 195 Y CB 1.505 39.876 38.460 -0.148 0.000 1.201 195 Y HN 0.804 nan 8.280 nan 0.000 0.458 196 E N 0.059 120.317 120.200 0.097 0.000 2.408 196 E HA 0.516 4.866 4.350 -0.000 0.000 0.266 196 E C -1.029 175.590 176.600 0.031 0.000 1.025 196 E CA -0.709 55.720 56.400 0.048 0.000 0.881 196 E CB 1.148 30.864 29.700 0.027 0.000 1.660 196 E HN 0.448 nan 8.360 nan 0.000 0.458 197 M N -0.577 119.037 119.600 0.023 0.000 2.289 197 M HA 0.321 4.801 4.480 -0.000 0.000 0.335 197 M C -0.050 176.254 176.300 0.007 0.000 0.961 197 M CA 0.257 55.566 55.300 0.014 0.000 1.018 197 M CB 0.680 33.295 32.600 0.024 0.000 1.678 197 M HN 0.524 nan 8.290 nan 0.000 0.589 198 E N -0.811 119.391 120.200 0.003 0.000 2.500 198 E HA 0.066 4.416 4.350 -0.000 0.000 0.217 198 E C 1.825 178.415 176.600 -0.018 0.000 0.848 198 E CA 0.636 57.032 56.400 -0.006 0.000 1.217 198 E CB 0.315 30.013 29.700 -0.003 0.000 1.217 198 E HN 0.296 nan 8.360 nan 0.000 0.573 199 S N 0.959 116.650 115.700 -0.015 0.000 2.382 199 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 199 S C 2.217 176.802 174.600 -0.024 0.000 1.027 199 S CA 1.039 59.226 58.200 -0.021 0.000 0.991 199 S CB -0.316 62.873 63.200 -0.019 0.000 0.823 199 S HN 0.230 nan 8.310 nan 0.000 0.469 200 A N 1.876 124.685 122.820 -0.017 0.000 1.883 200 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 200 A C 2.484 180.062 177.584 -0.010 0.000 1.186 200 A CA 2.293 54.327 52.037 -0.004 0.000 0.624 200 A CB -1.781 17.223 19.000 0.008 0.000 0.822 200 A HN 0.585 nan 8.150 nan 0.000 0.444 201 T N -0.034 114.506 114.554 -0.023 0.000 2.708 201 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 201 T C 1.871 176.479 174.700 -0.153 0.000 1.037 201 T CA 1.505 63.571 62.100 -0.057 0.000 1.146 201 T CB -0.422 68.424 68.868 -0.036 0.000 0.865 201 T HN 0.345 nan 8.240 nan 0.000 0.435 202 L N 1.124 122.270 121.223 -0.128 0.000 1.970 202 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 202 L C 2.210 178.980 176.870 -0.166 0.000 1.071 202 L CA 1.713 56.449 54.840 -0.174 0.000 0.751 202 L CB -0.748 41.246 42.059 -0.107 0.000 0.889 202 L HN 0.239 nan 8.230 nan 0.000 0.432 203 L N -1.264 119.910 121.223 -0.082 0.000 2.017 203 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 203 L C 2.403 179.258 176.870 -0.024 0.000 1.073 203 L CA 1.817 56.638 54.840 -0.032 0.000 0.745 203 L CB -1.347 40.716 42.059 0.007 0.000 0.894 203 L HN 0.309 nan 8.230 nan 0.000 0.432 204 T N 0.759 115.295 114.554 -0.029 0.000 2.708 204 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 204 T C 1.871 176.470 174.700 -0.169 0.000 1.037 204 T CA 2.010 64.111 62.100 0.000 0.000 1.146 204 T CB -0.276 68.616 68.868 0.040 0.000 0.865 204 T HN 0.453 nan 8.240 nan 0.000 0.435 205 M N 0.142 119.505 119.600 -0.396 0.000 2.229 205 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 205 M C 2.259 178.305 176.300 -0.424 0.000 1.063 205 M CA 1.500 56.345 55.300 -0.758 0.000 1.114 205 M CB -1.058 30.559 32.600 -1.638 0.000 1.387 205 M HN 0.177 nan 8.290 nan 0.000 0.420 206 C N 1.266 120.397 119.300 -0.281 0.000 2.486 206 C HA 0.176 4.636 4.460 -0.000 0.000 0.279 206 C C 3.289 178.265 174.990 -0.022 0.000 1.302 206 C CA 0.953 59.889 59.018 -0.136 0.000 1.720 206 C CB -1.082 26.605 27.740 -0.089 0.000 2.030 206 C HN 0.766 nan 8.230 nan 0.000 0.490 207 A N 0.985 123.823 122.820 0.031 0.000 1.972 207 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 207 A C 2.176 179.863 177.584 0.171 0.000 1.169 207 A CA 2.164 54.299 52.037 0.163 0.000 0.635 207 A CB -0.607 18.579 19.000 0.309 0.000 0.810 207 A HN 0.702 nan 8.150 nan 0.000 0.446 208 S N -1.789 113.888 115.700 -0.039 0.000 2.575 208 S HA 0.134 4.604 4.470 -0.000 0.000 0.215 208 S C 0.964 175.524 174.600 -0.068 0.000 0.966 208 S CA 0.314 58.396 58.200 -0.196 0.000 0.911 208 S CB 0.035 62.917 63.200 -0.530 0.000 0.780 208 S HN 0.629 nan 8.310 nan 0.000 0.514 209 Q N 0.490 120.275 119.800 -0.024 0.000 2.110 209 Q HA 0.350 4.690 4.340 -0.000 0.000 0.232 209 Q C 0.534 176.555 176.000 0.036 0.000 0.810 209 Q CA -0.046 55.761 55.803 0.007 0.000 1.083 209 Q CB 0.947 29.683 28.738 -0.002 0.000 1.193 209 Q HN 0.618 nan 8.270 nan 0.000 0.471 210 G N 1.675 110.506 108.800 0.052 0.000 2.305 210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.287 210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.287 210 G C -0.214 174.732 174.900 0.077 0.000 1.036 210 G CA 0.355 45.495 45.100 0.065 0.000 0.887 210 G HN 0.287 nan 8.290 nan 0.000 0.505 211 L N -0.512 120.762 121.223 0.086 0.000 2.346 211 L HA 0.557 4.897 4.340 -0.000 0.000 0.276 211 L C 0.941 177.896 176.870 0.142 0.000 1.006 211 L CA -1.125 53.798 54.840 0.139 0.000 0.817 211 L CB 1.540 43.717 42.059 0.196 0.000 1.272 211 L HN 0.082 nan 8.230 nan 0.000 0.421 212 R N 2.291 122.879 120.500 0.147 0.000 2.347 212 R HA 0.635 4.975 4.340 -0.000 0.000 0.304 212 R C -0.447 175.955 176.300 0.170 0.000 1.072 212 R CA -0.277 55.898 56.100 0.124 0.000 0.980 212 R CB 1.021 31.370 30.300 0.082 0.000 0.986 212 R HN 0.681 nan 8.270 nan 0.000 0.448 213 A N 1.777 124.672 122.820 0.125 0.000 2.435 213 A HA 0.789 5.109 4.320 -0.000 0.000 0.304 213 A C -0.503 177.124 177.584 0.071 0.000 1.064 213 A CA -0.627 51.483 52.037 0.122 0.000 0.727 213 A CB 2.149 21.194 19.000 0.076 0.000 1.284 213 A HN 0.747 nan 8.150 nan 0.000 0.415 214 G N -0.236 108.602 108.800 0.063 0.000 2.574 214 G HA2 0.665 4.625 3.960 -0.000 0.000 0.299 214 G HA3 0.665 4.625 3.960 -0.000 0.000 0.299 214 G C -1.161 173.753 174.900 0.025 0.000 1.298 214 G CA -0.562 44.555 45.100 0.029 0.000 0.952 214 G HN 1.073 nan 8.290 nan 0.000 0.477 215 M N 1.783 121.387 119.600 0.008 0.000 2.213 215 M HA 0.702 5.182 4.480 -0.000 0.000 0.286 215 M C -1.874 174.423 176.300 -0.006 0.000 1.008 215 M CA -0.835 54.467 55.300 0.004 0.000 0.937 215 M CB 1.875 34.475 32.600 -0.000 0.000 1.600 215 M HN 0.679 nan 8.290 nan 0.000 0.450 216 V N 4.122 124.033 119.914 -0.005 0.000 2.841 216 V HA 1.046 5.166 4.120 -0.000 0.000 0.310 216 V C -1.635 174.454 176.094 -0.008 0.000 1.090 216 V CA 0.160 62.453 62.300 -0.012 0.000 0.930 216 V CB 2.015 33.825 31.823 -0.021 0.000 1.014 216 V HN 1.216 nan 8.190 nan 0.000 0.425 217 A N 3.640 126.454 122.820 -0.010 0.000 2.572 217 A HA 0.916 5.236 4.320 -0.000 0.000 0.295 217 A C -0.262 177.320 177.584 -0.004 0.000 1.072 217 A CA -0.145 51.890 52.037 -0.003 0.000 0.691 217 A CB 1.850 20.851 19.000 0.002 0.000 1.291 217 A HN 1.576 nan 8.150 nan 0.000 0.404 218 G N -0.053 108.751 108.800 0.006 0.000 2.356 218 G HA2 0.528 4.488 3.960 -0.000 0.000 0.298 218 G HA3 0.528 4.488 3.960 -0.000 0.000 0.298 218 G C -0.506 174.406 174.900 0.020 0.000 1.145 218 G CA -0.345 44.763 45.100 0.014 0.000 0.850 218 G HN 0.918 nan 8.290 nan 0.000 0.487 219 V N 3.276 123.204 119.914 0.023 0.000 2.455 219 V HA 0.152 4.272 4.120 -0.000 0.000 0.273 219 V C 1.230 177.341 176.094 0.027 0.000 1.045 219 V CA 0.031 62.343 62.300 0.019 0.000 0.976 219 V CB 0.884 32.715 31.823 0.013 0.000 0.993 219 V HN 0.774 nan 8.190 nan 0.000 0.475 220 I N 3.215 123.801 120.570 0.028 0.000 4.154 220 I HA 0.597 4.767 4.170 -0.000 0.000 0.334 220 I C 0.021 176.157 176.117 0.032 0.000 1.371 220 I CA 0.117 61.436 61.300 0.032 0.000 1.110 220 I CB 1.199 39.221 38.000 0.036 0.000 1.085 220 I HN 0.412 nan 8.210 nan 0.000 0.398 221 V N 1.351 121.281 119.914 0.026 0.000 3.023 221 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 221 V C -1.860 174.239 176.094 0.008 0.000 1.324 221 V CA -0.536 61.778 62.300 0.023 0.000 0.979 221 V CB 2.228 34.072 31.823 0.035 0.000 1.093 221 V HN 0.366 nan 8.190 nan 0.000 0.434 222 N N 5.260 123.962 118.700 0.004 0.000 2.424 222 N HA 0.392 5.132 4.740 -0.000 0.000 0.271 222 N C 0.568 176.080 175.510 0.004 0.000 0.985 222 N CA -0.604 52.440 53.050 -0.010 0.000 0.921 222 N CB 1.732 40.207 38.487 -0.020 0.000 1.149 222 N HN 0.628 nan 8.380 nan 0.000 0.492 223 R N 1.036 121.541 120.500 0.008 0.000 2.280 223 R HA -0.025 4.315 4.340 -0.000 0.000 0.207 223 R C 1.337 177.658 176.300 0.034 0.000 1.043 223 R CA 0.759 56.878 56.100 0.031 0.000 1.006 223 R CB -0.583 29.757 30.300 0.067 0.000 0.885 223 R HN 0.675 nan 8.270 nan 0.000 0.467 224 T N -2.595 111.969 114.554 0.018 0.000 3.160 224 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 224 T C 1.440 176.152 174.700 0.020 0.000 1.147 224 T CA 0.578 62.690 62.100 0.019 0.000 1.064 224 T CB 0.209 69.081 68.868 0.007 0.000 0.949 224 T HN 0.274 nan 8.240 nan 0.000 0.526 225 Q N -0.135 119.677 119.800 0.021 0.000 2.620 225 Q HA 0.307 4.647 4.340 -0.000 0.000 0.232 225 Q C 0.406 176.423 176.000 0.028 0.000 0.836 225 Q CA 0.089 55.905 55.803 0.022 0.000 0.938 225 Q CB 0.645 29.393 28.738 0.017 0.000 1.242 225 Q HN 0.477 nan 8.270 nan 0.000 0.624 226 Q N -0.290 119.529 119.800 0.031 0.000 2.484 226 Q HA 0.288 4.628 4.340 -0.000 0.000 0.285 226 Q C -0.020 176.005 176.000 0.042 0.000 1.097 226 Q CA -0.315 55.512 55.803 0.040 0.000 0.802 226 Q CB 2.216 30.979 28.738 0.041 0.000 1.444 226 Q HN 0.057 nan 8.270 nan 0.000 0.429 227 E N 0.027 120.260 120.200 0.055 0.000 2.127 227 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 227 E C -0.003 176.630 176.600 0.057 0.000 0.964 227 E CA 0.566 56.993 56.400 0.046 0.000 0.832 227 E CB 0.636 30.383 29.700 0.078 0.000 0.790 227 E HN 0.323 nan 8.360 nan 0.000 0.465 228 I N 2.277 122.904 120.570 0.095 0.000 2.404 228 I HA 0.288 4.458 4.170 -0.000 0.000 0.293 228 I C -2.320 173.852 176.117 0.091 0.000 0.992 228 I CA -3.101 58.277 61.300 0.130 0.000 1.149 228 I CB 0.896 38.987 38.000 0.153 0.000 1.315 228 I HN -0.194 nan 8.210 nan 0.000 0.446 229 P HA 0.095 nan 4.420 nan 0.000 0.269 229 P C -0.661 176.669 177.300 0.050 0.000 1.217 229 P CA -0.154 62.985 63.100 0.064 0.000 0.783 229 P CB 0.456 32.196 31.700 0.066 0.000 0.898 230 N N 0.406 119.128 118.700 0.038 0.000 2.498 230 N HA 0.241 4.981 4.740 -0.000 0.000 0.287 230 N C 0.916 176.440 175.510 0.023 0.000 1.097 230 N CA -0.410 52.657 53.050 0.030 0.000 0.973 230 N CB 1.197 39.699 38.487 0.025 0.000 1.153 230 N HN 0.340 nan 8.380 nan 0.000 0.472 231 A N 1.302 124.133 122.820 0.018 0.000 2.067 231 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 231 A C 1.889 179.478 177.584 0.009 0.000 1.158 231 A CA 1.125 53.169 52.037 0.011 0.000 0.661 231 A CB -0.457 18.547 19.000 0.007 0.000 0.801 231 A HN 0.847 nan 8.150 nan 0.000 0.452 232 E N -0.639 119.567 120.200 0.010 0.000 2.058 232 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 232 E C 1.466 178.070 176.600 0.006 0.000 0.997 232 E CA 1.821 58.225 56.400 0.007 0.000 0.801 232 E CB -0.597 29.108 29.700 0.008 0.000 0.746 232 E HN 0.359 nan 8.360 nan 0.000 0.450 233 T N -1.051 113.509 114.554 0.010 0.000 3.174 233 T HA 0.282 4.632 4.350 -0.000 0.000 0.269 233 T C 1.402 176.110 174.700 0.014 0.000 1.017 233 T CA -0.306 61.799 62.100 0.010 0.000 0.899 233 T CB -0.183 68.692 68.868 0.013 0.000 1.077 233 T HN 0.121 nan 8.240 nan 0.000 0.552 234 M N 0.277 119.884 119.600 0.013 0.000 2.159 234 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 234 M C 2.144 178.450 176.300 0.010 0.000 1.063 234 M CA 1.728 57.036 55.300 0.014 0.000 1.110 234 M CB -0.012 32.595 32.600 0.011 0.000 1.374 234 M HN 0.176 nan 8.290 nan 0.000 0.411 235 K N -0.708 119.694 120.400 0.003 0.000 2.186 235 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 235 K C 1.970 178.568 176.600 -0.003 0.000 1.052 235 K CA 0.684 56.969 56.287 -0.004 0.000 0.965 235 K CB -0.034 32.459 32.500 -0.011 0.000 0.746 235 K HN 0.364 nan 8.250 nan 0.000 0.457 236 Q N 0.186 119.984 119.800 -0.003 0.000 2.224 236 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 236 Q C 1.273 177.279 176.000 0.008 0.000 0.970 236 Q CA 1.291 57.087 55.803 -0.013 0.000 0.865 236 Q CB 0.256 28.984 28.738 -0.017 0.000 0.922 236 Q HN 0.256 nan 8.270 nan 0.000 0.445 237 T N 0.036 114.613 114.554 0.037 0.000 2.937 237 T HA -0.091 4.259 4.350 -0.000 0.000 0.260 237 T C 1.456 176.206 174.700 0.084 0.000 1.051 237 T CA 0.810 62.959 62.100 0.082 0.000 1.141 237 T CB -0.015 68.891 68.868 0.064 0.000 0.879 237 T HN 0.365 nan 8.240 nan 0.000 0.459 238 E N 1.178 121.404 120.200 0.043 0.000 2.049 238 E HA -0.162 4.188 4.350 -0.000 0.000 0.198 238 E C 2.247 178.868 176.600 0.036 0.000 1.007 238 E CA 1.323 57.741 56.400 0.029 0.000 0.809 238 E CB -0.123 29.581 29.700 0.007 0.000 0.749 238 E HN 0.265 nan 8.360 nan 0.000 0.450 239 S N -0.516 115.200 115.700 0.026 0.000 2.419 239 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 239 S C 1.597 176.237 174.600 0.068 0.000 1.019 239 S CA 0.883 59.094 58.200 0.018 0.000 0.982 239 S CB -0.355 62.835 63.200 -0.016 0.000 0.789 239 S HN 0.366 nan 8.310 nan 0.000 0.490 240 H N 1.487 120.549 119.070 -0.014 0.000 2.284 240 H HA 0.162 4.718 4.556 -0.000 0.000 0.304 240 H C 2.289 177.609 175.328 -0.013 0.000 1.069 240 H CA 1.556 57.597 56.048 -0.012 0.000 1.327 240 H CB -0.756 29.001 29.762 -0.008 0.000 1.387 240 H HN 0.350 nan 8.280 nan 0.000 0.498 241 A N 0.008 122.886 122.820 0.097 0.000 1.969 241 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 241 A C 2.837 180.429 177.584 0.014 0.000 1.169 241 A CA 1.307 53.348 52.037 0.007 0.000 0.635 241 A CB -0.758 18.241 19.000 -0.001 0.000 0.810 241 A HN 0.272 nan 8.150 nan 0.000 0.445 242 V N 0.004 119.934 119.914 0.027 0.000 2.295 242 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 242 V C 2.498 178.599 176.094 0.012 0.000 1.049 242 V CA 2.460 64.766 62.300 0.010 0.000 1.024 242 V CB -0.632 31.190 31.823 -0.001 0.000 0.648 242 V HN 0.606 nan 8.190 nan 0.000 0.447 243 K N -0.304 120.116 120.400 0.033 0.000 2.044 243 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 243 K C 1.891 178.502 176.600 0.019 0.000 1.049 243 K CA 1.958 58.265 56.287 0.033 0.000 0.927 243 K CB -0.363 32.178 32.500 0.068 0.000 0.713 243 K HN 0.412 nan 8.250 nan 0.000 0.443 244 I N -0.505 120.073 120.570 0.013 0.000 2.252 244 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 244 I C 2.157 178.264 176.117 -0.016 0.000 1.102 244 I CA 0.816 62.108 61.300 -0.013 0.000 1.385 244 I CB -0.207 37.766 38.000 -0.045 0.000 1.064 244 I HN 0.023 nan 8.210 nan 0.000 0.414 245 V N 0.139 120.046 119.914 -0.012 0.000 2.427 245 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 245 V C 2.342 178.431 176.094 -0.009 0.000 1.051 245 V CA 1.629 63.922 62.300 -0.010 0.000 1.048 245 V CB 0.135 31.956 31.823 -0.004 0.000 0.666 245 V HN 0.222 nan 8.190 nan 0.000 0.456 246 V N -0.049 119.861 119.914 -0.007 0.000 2.358 246 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 246 V C 2.490 178.579 176.094 -0.008 0.000 1.047 246 V CA 2.166 64.462 62.300 -0.007 0.000 1.035 246 V CB -0.608 31.211 31.823 -0.006 0.000 0.658 246 V HN 0.656 nan 8.190 nan 0.000 0.452 247 E N 1.089 121.284 120.200 -0.008 0.000 2.051 247 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 247 E C 2.142 178.732 176.600 -0.017 0.000 0.991 247 E CA 1.792 58.186 56.400 -0.010 0.000 0.799 247 E CB -0.564 29.130 29.700 -0.009 0.000 0.748 247 E HN 0.477 nan 8.360 nan 0.000 0.449 248 A N 0.927 123.734 122.820 -0.021 0.000 1.908 248 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 248 A C 2.478 180.048 177.584 -0.023 0.000 1.181 248 A CA 2.425 54.446 52.037 -0.027 0.000 0.627 248 A CB -1.176 17.806 19.000 -0.030 0.000 0.818 248 A HN 0.413 nan 8.150 nan 0.000 0.445 249 A N -0.505 122.305 122.820 -0.018 0.000 1.883 249 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 249 A C 2.220 179.794 177.584 -0.018 0.000 1.186 249 A CA 1.807 53.833 52.037 -0.018 0.000 0.624 249 A CB -0.528 18.463 19.000 -0.015 0.000 0.822 249 A HN 0.535 nan 8.150 nan 0.000 0.444 250 R N -0.895 119.596 120.500 -0.014 0.000 2.113 250 R HA -0.155 4.185 4.340 -0.000 0.000 0.244 250 R C 2.407 178.699 176.300 -0.014 0.000 1.142 250 R CA 2.001 58.094 56.100 -0.012 0.000 0.953 250 R CB -0.242 30.052 30.300 -0.010 0.000 0.860 250 R HN 0.502 nan 8.270 nan 0.000 0.438 251 R N -0.226 120.263 120.500 -0.017 0.000 2.237 251 R HA -0.032 4.308 4.340 -0.000 0.000 0.219 251 R C 1.538 177.827 176.300 -0.019 0.000 1.080 251 R CA 0.792 56.881 56.100 -0.019 0.000 0.995 251 R CB 0.091 30.375 30.300 -0.026 0.000 0.875 251 R HN 0.222 nan 8.270 nan 0.000 0.462 252 L N 0.208 121.420 121.223 -0.020 0.000 2.640 252 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 252 L C 0.376 177.236 176.870 -0.017 0.000 1.123 252 L CA -0.231 54.598 54.840 -0.018 0.000 0.900 252 L CB 0.182 42.228 42.059 -0.022 0.000 1.146 252 L HN 0.037 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.213 121.223 -0.016 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502