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 1vei_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTSFTIPGLS DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV DATA SEQUENCE HEMIDPQVEL VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD DATA SEQUENCE TVQAHLAALD LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW DATA SEQUENCE FVRAHLESAG GQLTHEGQST EKGAA 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 T N 1.049 115.637 114.554 0.056 0.000 2.751 2 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 2 T C 0.677 175.437 174.700 0.099 0.000 0.919 2 T CA 0.768 62.905 62.100 0.062 0.000 1.136 2 T CB 0.079 68.982 68.868 0.059 0.000 0.875 2 T HN 1.776 nan 8.240 nan 0.000 0.532 3 S N 2.577 118.312 115.700 0.058 0.000 2.549 3 S HA 0.541 5.010 4.470 -0.001 0.000 0.286 3 S C 0.016 174.655 174.600 0.065 0.000 1.314 3 S CA -0.504 57.708 58.200 0.021 0.000 1.062 3 S CB -0.442 62.725 63.200 -0.055 0.000 0.865 3 S HN 0.661 nan 8.310 nan 0.000 0.498 4 F N 2.277 122.229 119.950 0.003 0.000 2.585 4 F HA 0.940 5.467 4.527 -0.001 0.000 0.350 4 F C 0.246 176.048 175.800 0.003 0.000 1.074 4 F CA -0.711 57.291 58.000 0.003 0.000 1.032 4 F CB 1.172 40.174 39.000 0.004 0.000 1.330 4 F HN 0.526 nan 8.300 nan 0.000 0.495 5 T N -0.225 114.485 114.554 0.259 0.000 2.654 5 T HA 0.360 4.709 4.350 -0.001 0.000 0.303 5 T C -1.279 173.538 174.700 0.195 0.000 1.656 5 T CA -0.868 61.307 62.100 0.126 0.000 0.971 5 T CB 0.816 69.683 68.868 -0.001 0.000 1.811 5 T HN 0.699 nan 8.240 nan 0.000 0.483 6 I N 2.992 123.630 120.570 0.114 0.000 2.618 6 I HA 0.203 4.373 4.170 -0.001 0.000 0.284 6 I C -2.005 174.149 176.117 0.062 0.000 1.146 6 I CA -1.514 59.839 61.300 0.087 0.000 1.425 6 I CB 0.863 38.896 38.000 0.056 0.000 1.383 6 I HN 0.423 nan 8.210 nan 0.000 0.562 7 P HA 0.049 nan 4.420 nan 0.000 0.262 7 P C 0.441 177.756 177.300 0.026 0.000 1.199 7 P CA 0.537 63.659 63.100 0.037 0.000 0.763 7 P CB 0.444 32.161 31.700 0.028 0.000 0.790 8 G N 2.563 111.377 108.800 0.022 0.000 2.165 8 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.226 8 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.226 8 G C -0.441 174.467 174.900 0.013 0.000 1.035 8 G CA -0.604 44.505 45.100 0.015 0.000 0.744 8 G HN 0.535 nan 8.290 nan 0.000 0.501 9 L N 1.448 122.681 121.223 0.015 0.000 2.436 9 L HA 0.586 4.926 4.340 -0.001 0.000 0.268 9 L C 0.678 177.552 176.870 0.007 0.000 0.974 9 L CA -0.429 54.417 54.840 0.010 0.000 0.826 9 L CB 2.100 44.166 42.059 0.012 0.000 1.291 9 L HN 0.444 nan 8.230 nan 0.000 0.406 10 S N 0.720 116.420 115.700 0.001 0.000 2.505 10 S HA 0.089 4.558 4.470 -0.001 0.000 0.276 10 S C 0.515 175.109 174.600 -0.009 0.000 1.274 10 S CA -0.620 57.579 58.200 -0.002 0.000 1.053 10 S CB 1.132 64.330 63.200 -0.004 0.000 0.919 10 S HN 0.623 nan 8.310 nan 0.000 0.490 11 D N 2.081 122.474 120.400 -0.011 0.000 2.239 11 D HA -0.186 4.454 4.640 -0.001 0.000 0.202 11 D C 1.703 177.989 176.300 -0.024 0.000 0.993 11 D CA 1.655 55.641 54.000 -0.023 0.000 0.874 11 D CB -0.054 40.732 40.800 -0.023 0.000 0.922 11 D HN 0.776 nan 8.370 nan 0.000 0.464 12 K N 0.917 121.307 120.400 -0.017 0.000 1.991 12 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 12 K C 1.739 178.328 176.600 -0.018 0.000 1.049 12 K CA 1.338 57.615 56.287 -0.016 0.000 0.932 12 K CB 0.075 32.568 32.500 -0.012 0.000 0.717 12 K HN 0.019 nan 8.250 nan 0.000 0.441 13 K N 0.162 120.553 120.400 -0.015 0.000 2.057 13 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 13 K C 2.250 178.838 176.600 -0.020 0.000 1.050 13 K CA 1.087 57.364 56.287 -0.015 0.000 0.935 13 K CB -0.221 32.272 32.500 -0.012 0.000 0.715 13 K HN 0.236 nan 8.250 nan 0.000 0.439 14 A N 1.537 124.344 122.820 -0.022 0.000 1.869 14 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 14 A C 2.253 179.815 177.584 -0.037 0.000 1.203 14 A CA 2.359 54.378 52.037 -0.030 0.000 0.638 14 A CB -0.896 18.079 19.000 -0.041 0.000 0.831 14 A HN 0.236 nan 8.150 nan 0.000 0.450 15 S N -0.266 115.411 115.700 -0.040 0.000 2.442 15 S HA -0.134 4.336 4.470 -0.001 0.000 0.236 15 S C 1.435 176.017 174.600 -0.030 0.000 1.007 15 S CA 1.526 59.702 58.200 -0.039 0.000 0.965 15 S CB -0.452 62.725 63.200 -0.038 0.000 0.773 15 S HN 0.663 nan 8.310 nan 0.000 0.504 16 D N 0.660 121.045 120.400 -0.025 0.000 2.137 16 D HA -0.008 4.632 4.640 -0.001 0.000 0.202 16 D C 1.906 178.193 176.300 -0.022 0.000 0.970 16 D CA 0.575 54.562 54.000 -0.021 0.000 0.837 16 D CB -0.070 40.719 40.800 -0.018 0.000 0.981 16 D HN 0.159 nan 8.370 nan 0.000 0.475 17 V N 0.878 120.779 119.914 -0.022 0.000 2.379 17 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 17 V C 2.414 178.495 176.094 -0.021 0.000 1.044 17 V CA 1.557 63.844 62.300 -0.022 0.000 1.036 17 V CB -0.798 31.013 31.823 -0.019 0.000 0.664 17 V HN 0.196 nan 8.190 nan 0.000 0.453 18 A N 0.362 123.168 122.820 -0.023 0.000 1.884 18 A HA -0.328 3.992 4.320 -0.001 0.000 0.219 18 A C 1.987 179.559 177.584 -0.019 0.000 1.197 18 A CA 2.462 54.485 52.037 -0.023 0.000 0.637 18 A CB -0.788 18.192 19.000 -0.035 0.000 0.827 18 A HN 0.541 nan 8.150 nan 0.000 0.450 19 D N -0.325 120.062 120.400 -0.021 0.000 2.117 19 D HA -0.092 4.548 4.640 -0.001 0.000 0.197 19 D C 1.954 178.243 176.300 -0.018 0.000 0.987 19 D CA 0.940 54.929 54.000 -0.018 0.000 0.829 19 D CB -0.379 40.410 40.800 -0.018 0.000 0.961 19 D HN 0.445 nan 8.370 nan 0.000 0.460 20 L N 0.228 121.437 121.223 -0.022 0.000 2.012 20 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 20 L C 2.505 179.353 176.870 -0.036 0.000 1.073 20 L CA 0.833 55.656 54.840 -0.028 0.000 0.748 20 L CB -0.271 41.770 42.059 -0.030 0.000 0.891 20 L HN 0.059 nan 8.230 nan 0.000 0.431 21 L N -1.047 120.159 121.223 -0.029 0.000 2.056 21 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 21 L C 2.620 179.478 176.870 -0.021 0.000 1.078 21 L CA 0.964 55.789 54.840 -0.025 0.000 0.749 21 L CB -0.553 41.506 42.059 -0.001 0.000 0.901 21 L HN 0.296 nan 8.230 nan 0.000 0.433 22 Q N 1.219 121.013 119.800 -0.010 0.000 2.135 22 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 22 Q C 2.296 178.291 176.000 -0.009 0.000 0.981 22 Q CA 2.787 58.589 55.803 -0.002 0.000 0.856 22 Q CB -0.215 28.522 28.738 -0.003 0.000 0.902 22 Q HN 0.383 nan 8.270 nan 0.000 0.425 23 K N 0.011 120.400 120.400 -0.019 0.000 2.103 23 K HA -0.096 4.223 4.320 -0.001 0.000 0.204 23 K C 1.924 178.496 176.600 -0.047 0.000 1.052 23 K CA 1.398 57.680 56.287 -0.008 0.000 0.945 23 K CB -0.790 31.709 32.500 -0.002 0.000 0.722 23 K HN 0.438 nan 8.250 nan 0.000 0.443 24 Q N 0.056 119.785 119.800 -0.119 0.000 2.079 24 Q HA 0.032 4.372 4.340 -0.001 0.000 0.200 24 Q C 2.009 177.796 176.000 -0.355 0.000 0.974 24 Q CA 1.543 57.163 55.803 -0.305 0.000 0.840 24 Q CB -0.336 28.224 28.738 -0.297 0.000 0.898 24 Q HN 0.572 nan 8.270 nan 0.000 0.430 25 L N -0.393 120.764 121.223 -0.111 0.000 2.043 25 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 25 L C 2.005 178.911 176.870 0.060 0.000 1.075 25 L CA 1.823 56.685 54.840 0.037 0.000 0.752 25 L CB -0.322 41.780 42.059 0.072 0.000 0.891 25 L HN 0.244 nan 8.230 nan 0.000 0.432 26 S N -1.219 114.501 115.700 0.033 0.000 2.406 26 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 26 S C 1.739 176.423 174.600 0.139 0.000 1.020 26 S CA 1.441 59.686 58.200 0.074 0.000 0.965 26 S CB -0.125 63.108 63.200 0.054 0.000 0.798 26 S HN 0.546 nan 8.310 nan 0.000 0.488 27 T N 1.216 115.825 114.554 0.092 0.000 2.708 27 T HA -0.083 4.266 4.350 -0.001 0.000 0.266 27 T C 1.411 176.169 174.700 0.096 0.000 1.037 27 T CA 1.254 63.411 62.100 0.095 0.000 1.146 27 T CB -0.484 68.281 68.868 -0.173 0.000 0.865 27 T HN 0.511 nan 8.240 nan 0.000 0.435 28 Y N 1.764 122.105 120.300 0.067 0.000 2.089 28 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 28 Y C 2.897 178.822 175.900 0.041 0.000 1.139 28 Y CA 0.453 58.597 58.100 0.073 0.000 1.123 28 Y CB -0.272 38.268 38.460 0.132 0.000 0.980 28 Y HN 0.142 nan 8.280 nan 0.000 0.493 29 N N 0.474 119.286 118.700 0.188 0.000 2.137 29 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 29 N C 1.329 176.665 175.510 -0.291 0.000 1.017 29 N CA 1.862 54.826 53.050 -0.143 0.000 0.859 29 N CB -0.588 37.897 38.487 -0.004 0.000 1.002 29 N HN 0.453 nan 8.380 nan 0.000 0.428 30 D N 0.291 120.678 120.400 -0.022 0.000 2.097 30 D HA -0.095 4.545 4.640 -0.001 0.000 0.197 30 D C 2.013 178.318 176.300 0.009 0.000 0.984 30 D CA 0.405 54.437 54.000 0.053 0.000 0.826 30 D CB -0.073 40.916 40.800 0.315 0.000 0.973 30 D HN 0.056 nan 8.370 nan 0.000 0.460 31 L N 0.298 121.538 121.223 0.029 0.000 2.046 31 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 31 L C 2.002 178.870 176.870 -0.003 0.000 1.077 31 L CA 2.194 57.042 54.840 0.012 0.000 0.747 31 L CB -1.047 41.025 42.059 0.022 0.000 0.896 31 L HN 0.352 nan 8.230 nan 0.000 0.432 32 H N -2.437 116.627 119.070 -0.010 0.000 2.547 32 H HA 0.041 4.596 4.556 -0.001 0.000 0.272 32 H C 1.727 177.003 175.328 -0.088 0.000 0.989 32 H CA 1.217 57.216 56.048 -0.082 0.000 1.214 32 H CB -0.482 29.220 29.762 -0.098 0.000 1.389 32 H HN 0.393 nan 8.280 nan 0.000 0.577 33 L N -0.265 120.848 121.223 -0.184 0.000 2.168 33 L HA -0.014 4.326 4.340 -0.001 0.000 0.203 33 L C 2.163 178.987 176.870 -0.077 0.000 1.078 33 L CA 1.157 55.940 54.840 -0.094 0.000 0.780 33 L CB -0.308 41.686 42.059 -0.109 0.000 0.939 33 L HN 0.332 nan 8.230 nan 0.000 0.451 34 T N 0.559 115.067 114.554 -0.076 0.000 2.643 34 T HA -0.198 4.152 4.350 -0.001 0.000 0.264 34 T C 1.884 176.470 174.700 -0.190 0.000 1.045 34 T CA 1.172 63.203 62.100 -0.116 0.000 1.155 34 T CB -0.277 68.522 68.868 -0.114 0.000 0.863 34 T HN 0.000 nan 8.240 nan 0.000 0.420 35 L N 1.209 122.340 121.223 -0.153 0.000 2.021 35 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 35 L C 2.372 179.083 176.870 -0.264 0.000 1.074 35 L CA 1.831 56.576 54.840 -0.159 0.000 0.760 35 L CB -0.898 41.090 42.059 -0.119 0.000 0.889 35 L HN 0.102 nan 8.230 nan 0.000 0.433 36 K N -1.462 118.739 120.400 -0.332 0.000 2.097 36 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 36 K C 2.262 178.287 176.600 -0.959 0.000 1.049 36 K CA 1.524 57.437 56.287 -0.623 0.000 0.933 36 K CB -0.364 31.816 32.500 -0.533 0.000 0.717 36 K HN 0.532 nan 8.250 nan 0.000 0.442 37 H N -0.436 118.257 119.070 -0.628 0.000 2.321 37 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 37 H C 1.714 176.927 175.328 -0.191 0.000 1.087 37 H CA 2.119 57.977 56.048 -0.317 0.000 1.319 37 H CB -0.224 29.513 29.762 -0.042 0.000 1.379 37 H HN 0.032 nan 8.280 nan 0.000 0.501 38 V N -0.088 119.635 119.914 -0.318 0.000 2.970 38 V HA -0.113 4.006 4.120 -0.001 0.000 0.260 38 V C 2.250 178.132 176.094 -0.355 0.000 1.100 38 V CA 2.217 64.255 62.300 -0.437 0.000 1.122 38 V CB -0.789 30.835 31.823 -0.332 0.000 0.721 38 V HN 0.625 nan 8.190 nan 0.000 0.483 39 H N -0.427 118.399 119.070 -0.406 0.000 2.357 39 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 39 H C 1.830 177.155 175.328 -0.004 0.000 1.082 39 H CA 2.634 58.506 56.048 -0.293 0.000 1.342 39 H CB -0.255 29.203 29.762 -0.507 0.000 1.389 39 H HN 0.593 nan 8.280 nan 0.000 0.511 40 W N 0.086 121.315 121.300 -0.118 0.000 2.640 40 W HA 0.143 4.802 4.660 -0.000 0.000 0.268 40 W C 0.446 176.895 176.519 -0.117 0.000 1.263 40 W CA 0.169 57.439 57.345 -0.126 0.000 1.344 40 W CB -0.711 28.714 29.460 -0.058 0.000 1.093 40 W HN 0.293 nan 8.180 nan 0.000 0.603 41 N N 0.117 118.818 118.700 0.002 0.000 2.558 41 N HA 0.197 4.937 4.740 -0.001 0.000 0.281 41 N C -0.671 174.812 175.510 -0.044 0.000 1.219 41 N CA -0.008 53.027 53.050 -0.025 0.000 0.942 41 N CB 0.680 39.128 38.487 -0.066 0.000 1.241 41 N HN -0.317 nan 8.380 nan 0.000 0.511 42 V N 0.784 120.715 119.914 0.028 0.000 2.667 42 V HA 0.636 4.756 4.120 -0.001 0.000 0.308 42 V C -0.170 176.043 176.094 0.199 0.000 1.048 42 V CA -0.814 61.560 62.300 0.122 0.000 0.928 42 V CB 1.964 33.851 31.823 0.107 0.000 1.004 42 V HN 0.042 nan 8.190 nan 0.000 0.444 43 V N 0.949 120.967 119.914 0.173 0.000 3.087 43 V HA 1.141 5.261 4.120 -0.001 0.000 0.306 43 V C -0.294 175.863 176.094 0.105 0.000 1.187 43 V CA 0.117 62.450 62.300 0.054 0.000 0.999 43 V CB 1.425 33.242 31.823 -0.011 0.000 1.049 43 V HN 1.694 nan 8.190 nan 0.000 0.431 44 G N 2.489 111.328 108.800 0.066 0.000 2.369 44 G HA2 0.374 4.334 3.960 -0.001 0.000 0.307 44 G HA3 0.374 4.334 3.960 -0.001 0.000 0.307 44 G C -2.959 171.997 174.900 0.094 0.000 1.327 44 G CA 0.141 45.290 45.100 0.082 0.000 0.963 44 G HN 0.624 nan 8.290 nan 0.000 0.590 45 P HA 0.108 nan 4.420 nan 0.000 0.227 45 P C 0.996 178.356 177.300 0.099 0.000 1.161 45 P CA 1.074 64.218 63.100 0.074 0.000 0.788 45 P CB 0.126 31.855 31.700 0.049 0.000 0.822 46 N N -0.682 118.082 118.700 0.107 0.000 2.320 46 N HA 0.003 4.743 4.740 -0.001 0.000 0.237 46 N C 0.970 176.542 175.510 0.104 0.000 1.129 46 N CA -0.454 52.652 53.050 0.093 0.000 0.854 46 N CB -0.970 37.566 38.487 0.082 0.000 1.083 46 N HN 0.065 nan 8.380 nan 0.000 0.504 47 F N 1.633 121.583 119.950 0.001 0.000 2.043 47 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 47 F C 1.880 177.691 175.800 0.018 0.000 1.121 47 F CA 1.205 59.198 58.000 -0.011 0.000 1.199 47 F CB -0.335 38.638 39.000 -0.044 0.000 0.968 47 F HN 0.059 nan 8.300 nan 0.000 0.478 48 I N 1.189 121.587 120.570 -0.285 0.000 2.163 48 I HA -0.159 4.010 4.170 -0.001 0.000 0.243 48 I C 2.586 178.580 176.117 -0.206 0.000 1.085 48 I CA 2.018 63.105 61.300 -0.356 0.000 1.347 48 I CB -1.375 36.589 38.000 -0.060 0.000 1.044 48 I HN 0.297 nan 8.210 nan 0.000 0.408 49 G N -0.819 107.915 108.800 -0.110 0.000 2.432 49 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 49 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 49 G C 1.593 176.421 174.900 -0.120 0.000 1.135 49 G CA 1.151 46.199 45.100 -0.086 0.000 0.767 49 G HN 0.381 nan 8.290 nan 0.000 0.550 50 V N -0.124 119.702 119.914 -0.147 0.000 2.725 50 V HA -0.016 4.103 4.120 -0.001 0.000 0.247 50 V C 2.251 178.259 176.094 -0.144 0.000 1.058 50 V CA 1.590 63.783 62.300 -0.179 0.000 1.080 50 V CB -0.254 31.448 31.823 -0.203 0.000 0.713 50 V HN 0.529 nan 8.190 nan 0.000 0.465 51 H N 1.484 120.348 119.070 -0.343 0.000 2.290 51 H HA -0.167 4.389 4.556 -0.001 0.000 0.298 51 H C 2.208 177.486 175.328 -0.084 0.000 1.087 51 H CA 2.422 58.265 56.048 -0.342 0.000 1.291 51 H CB 0.066 29.310 29.762 -0.863 0.000 1.369 51 H HN 0.507 nan 8.280 nan 0.000 0.492 52 E N -0.288 119.786 120.200 -0.209 0.000 2.158 52 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 52 E C 2.332 178.824 176.600 -0.180 0.000 0.982 52 E CA 0.707 56.982 56.400 -0.207 0.000 0.823 52 E CB -0.095 29.528 29.700 -0.128 0.000 0.766 52 E HN 0.531 nan 8.360 nan 0.000 0.468 53 M N 0.964 120.473 119.600 -0.152 0.000 2.202 53 M HA -0.192 4.288 4.480 -0.001 0.000 0.262 53 M C 1.944 178.215 176.300 -0.049 0.000 1.063 53 M CA 1.535 56.759 55.300 -0.126 0.000 1.097 53 M CB -0.033 32.475 32.600 -0.153 0.000 1.382 53 M HN 0.084 nan 8.290 nan 0.000 0.413 54 I N 0.045 120.567 120.570 -0.080 0.000 2.252 54 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 54 I C 1.784 177.716 176.117 -0.308 0.000 1.102 54 I CA 0.988 62.223 61.300 -0.109 0.000 1.385 54 I CB -0.713 37.220 38.000 -0.112 0.000 1.064 54 I HN 0.243 nan 8.210 nan 0.000 0.414 55 D N 1.081 121.241 120.400 -0.400 0.000 2.133 55 D HA -0.163 4.476 4.640 -0.001 0.000 0.192 55 D C -0.398 175.707 176.300 -0.324 0.000 1.001 55 D CA 1.701 55.438 54.000 -0.438 0.000 0.844 55 D CB -1.547 39.008 40.800 -0.409 0.000 0.944 55 D HN 0.224 nan 8.370 nan 0.000 0.447 56 P HA -0.136 nan 4.420 nan 0.000 0.216 56 P C 1.354 178.480 177.300 -0.289 0.000 1.150 56 P CA 1.485 64.453 63.100 -0.221 0.000 0.837 56 P CB 0.055 31.668 31.700 -0.146 0.000 0.786 57 Q N -0.144 119.431 119.800 -0.376 0.000 2.079 57 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 57 Q C 1.920 177.645 176.000 -0.459 0.000 0.974 57 Q CA 1.624 57.091 55.803 -0.560 0.000 0.840 57 Q CB -1.297 26.745 28.738 -1.161 0.000 0.898 57 Q HN -0.009 nan 8.270 nan 0.000 0.430 58 V N 0.720 120.395 119.914 -0.399 0.000 2.332 58 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 58 V C 2.210 178.100 176.094 -0.342 0.000 1.055 58 V CA 2.061 64.168 62.300 -0.323 0.000 1.038 58 V CB -0.617 31.013 31.823 -0.322 0.000 0.651 58 V HN 0.336 nan 8.190 nan 0.000 0.450 59 E N -0.049 119.950 120.200 -0.335 0.000 2.072 59 E HA -0.176 4.174 4.350 -0.001 0.000 0.191 59 E C 1.897 178.266 176.600 -0.385 0.000 0.985 59 E CA 0.988 57.198 56.400 -0.316 0.000 0.801 59 E CB -0.467 29.081 29.700 -0.253 0.000 0.750 59 E HN 0.408 nan 8.360 nan 0.000 0.452 60 L N -0.270 120.689 121.223 -0.441 0.000 1.994 60 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 60 L C 2.176 178.487 176.870 -0.931 0.000 1.071 60 L CA 1.477 55.933 54.840 -0.640 0.000 0.745 60 L CB -0.745 40.972 42.059 -0.569 0.000 0.892 60 L HN 0.045 nan 8.230 nan 0.000 0.431 61 V N -0.017 119.484 119.914 -0.688 0.000 2.343 61 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 61 V C 2.710 178.541 176.094 -0.439 0.000 1.051 61 V CA 2.023 63.983 62.300 -0.567 0.000 1.036 61 V CB -0.777 30.892 31.823 -0.257 0.000 0.654 61 V HN 0.453 nan 8.190 nan 0.000 0.451 62 R N 0.211 120.442 120.500 -0.449 0.000 2.105 62 R HA -0.131 4.208 4.340 -0.001 0.000 0.239 62 R C 2.466 178.593 176.300 -0.289 0.000 1.135 62 R CA 1.509 57.320 56.100 -0.483 0.000 0.967 62 R CB -0.782 29.165 30.300 -0.588 0.000 0.861 62 R HN 0.610 nan 8.270 nan 0.000 0.442 63 G N 0.041 108.638 108.800 -0.339 0.000 2.402 63 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 63 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 63 G C 0.897 175.739 174.900 -0.097 0.000 1.162 63 G CA 0.417 45.382 45.100 -0.224 0.000 0.777 63 G HN 0.205 nan 8.290 nan 0.000 0.539 64 Y N 1.450 121.527 120.300 -0.371 0.000 2.165 64 Y HA -0.036 4.514 4.550 -0.000 0.000 0.286 64 Y C 3.137 178.959 175.900 -0.130 0.000 1.155 64 Y CA 0.204 57.983 58.100 -0.535 0.000 1.164 64 Y CB -1.097 36.578 38.460 -1.308 0.000 0.978 64 Y HN 0.272 nan 8.280 nan 0.000 0.513 65 A N -0.309 122.568 122.820 0.095 0.000 1.933 65 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 65 A C 2.198 179.907 177.584 0.208 0.000 1.175 65 A CA 1.919 54.138 52.037 0.303 0.000 0.628 65 A CB -0.694 18.474 19.000 0.280 0.000 0.814 65 A HN 0.409 nan 8.150 nan 0.000 0.444 66 D N -0.564 119.904 120.400 0.113 0.000 2.123 66 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 66 D C 1.911 178.282 176.300 0.118 0.000 0.976 66 D CA 1.241 55.295 54.000 0.089 0.000 0.831 66 D CB -0.105 40.714 40.800 0.031 0.000 0.974 66 D HN 0.615 nan 8.370 nan 0.000 0.469 67 E N 0.199 120.490 120.200 0.152 0.000 2.023 67 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 67 E C 2.310 179.015 176.600 0.176 0.000 1.003 67 E CA 0.766 57.271 56.400 0.175 0.000 0.809 67 E CB -0.164 29.695 29.700 0.264 0.000 0.755 67 E HN 0.063 nan 8.360 nan 0.000 0.449 68 V N 1.274 121.338 119.914 0.251 0.000 2.324 68 V HA -0.329 3.791 4.120 -0.001 0.000 0.250 68 V C 2.268 178.447 176.094 0.141 0.000 1.060 68 V CA 2.079 64.507 62.300 0.213 0.000 1.042 68 V CB -0.599 31.423 31.823 0.332 0.000 0.650 68 V HN 0.376 nan 8.190 nan 0.000 0.450 69 A N -0.677 122.229 122.820 0.144 0.000 1.877 69 A HA -0.245 4.075 4.320 -0.001 0.000 0.216 69 A C 2.062 179.696 177.584 0.084 0.000 1.186 69 A CA 1.869 53.969 52.037 0.104 0.000 0.620 69 A CB -0.521 18.542 19.000 0.104 0.000 0.822 69 A HN 0.666 nan 8.150 nan 0.000 0.443 70 E N -1.036 119.215 120.200 0.086 0.000 2.338 70 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 70 E C 2.128 178.772 176.600 0.074 0.000 1.007 70 E CA 0.865 57.310 56.400 0.075 0.000 0.849 70 E CB -0.082 29.659 29.700 0.069 0.000 0.774 70 E HN 0.442 nan 8.360 nan 0.000 0.506 71 R N 1.356 121.899 120.500 0.072 0.000 2.073 71 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 71 R C 1.915 178.244 176.300 0.049 0.000 1.120 71 R CA 1.027 57.161 56.100 0.058 0.000 0.967 71 R CB -0.405 29.924 30.300 0.048 0.000 0.862 71 R HN 0.139 nan 8.270 nan 0.000 0.436 72 I N 0.275 120.873 120.570 0.046 0.000 2.142 72 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 72 I C 2.249 178.383 176.117 0.027 0.000 1.078 72 I CA 1.554 62.870 61.300 0.026 0.000 1.343 72 I CB -0.482 37.533 38.000 0.026 0.000 1.046 72 I HN 0.289 nan 8.210 nan 0.000 0.405 73 A N 0.040 122.892 122.820 0.053 0.000 1.986 73 A HA -0.233 4.087 4.320 -0.001 0.000 0.220 73 A C 2.322 179.993 177.584 0.146 0.000 1.171 73 A CA 2.539 54.625 52.037 0.082 0.000 0.640 73 A CB -1.104 17.953 19.000 0.095 0.000 0.811 73 A HN 0.444 nan 8.150 nan 0.000 0.451 74 T N 0.070 114.704 114.554 0.132 0.000 2.951 74 T HA 0.034 4.384 4.350 -0.001 0.000 0.268 74 T C 1.634 176.441 174.700 0.178 0.000 1.073 74 T CA 1.042 63.251 62.100 0.181 0.000 1.134 74 T CB -0.261 68.673 68.868 0.111 0.000 0.884 74 T HN 0.379 nan 8.240 nan 0.000 0.479 75 L N 0.125 121.388 121.223 0.066 0.000 2.291 75 L HA 0.122 4.461 4.340 -0.001 0.000 0.214 75 L C 2.221 179.008 176.870 -0.137 0.000 1.120 75 L CA 1.023 55.861 54.840 -0.004 0.000 0.799 75 L CB -0.274 41.772 42.059 -0.022 0.000 0.925 75 L HN 0.554 nan 8.230 nan 0.000 0.446 76 G N -1.542 107.101 108.800 -0.262 0.000 2.316 76 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.203 76 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.203 76 G C 0.344 174.966 174.900 -0.464 0.000 0.999 76 G CA -0.299 44.323 45.100 -0.796 0.000 0.649 76 G HN 0.116 nan 8.290 nan 0.000 0.489 77 K N 0.732 121.002 120.400 -0.216 0.000 2.440 77 K HA 0.750 5.070 4.320 -0.001 0.000 0.252 77 K C 0.354 176.918 176.600 -0.061 0.000 1.044 77 K CA 0.134 56.346 56.287 -0.124 0.000 0.962 77 K CB 0.640 33.093 32.500 -0.079 0.000 1.269 77 K HN 0.207 nan 8.250 nan 0.000 0.505 78 S N 0.665 116.347 115.700 -0.030 0.000 2.552 78 S HA 0.528 4.997 4.470 -0.001 0.000 0.314 78 S C -2.717 171.888 174.600 0.008 0.000 1.099 78 S CA -1.752 56.448 58.200 0.000 0.000 1.070 78 S CB 0.715 63.916 63.200 0.002 0.000 0.998 78 S HN 0.181 nan 8.310 nan 0.000 0.474 79 P HA 0.410 nan 4.420 nan 0.000 0.275 79 P C -1.293 176.025 177.300 0.030 0.000 1.227 79 P CA -0.561 62.557 63.100 0.031 0.000 0.781 79 P CB 0.494 32.222 31.700 0.047 0.000 0.906 80 K N 1.384 121.801 120.400 0.028 0.000 2.339 80 K HA 0.589 4.908 4.320 -0.001 0.000 0.264 80 K C 0.839 177.459 176.600 0.035 0.000 0.986 80 K CA -0.238 56.064 56.287 0.025 0.000 0.866 80 K CB 0.869 33.377 32.500 0.013 0.000 1.103 80 K HN 0.543 nan 8.250 nan 0.000 0.441 81 G N 1.611 110.435 108.800 0.039 0.000 3.839 81 G HA2 0.037 3.997 3.960 -0.001 0.000 0.286 81 G HA3 0.037 3.997 3.960 -0.001 0.000 0.286 81 G C -0.105 174.820 174.900 0.042 0.000 1.005 81 G CA -0.395 44.735 45.100 0.050 0.000 0.824 81 G HN 0.567 nan 8.290 nan 0.000 0.489 82 T N -1.175 113.396 114.554 0.029 0.000 2.882 82 T HA 0.381 4.730 4.350 -0.001 0.000 0.287 82 T C -1.506 173.202 174.700 0.014 0.000 1.014 82 T CA -1.431 60.683 62.100 0.023 0.000 1.049 82 T CB 2.101 70.979 68.868 0.017 0.000 1.001 82 T HN -0.204 nan 8.240 nan 0.000 0.525 83 P HA -0.091 nan 4.420 nan 0.000 0.217 83 P C 1.757 179.048 177.300 -0.015 0.000 1.148 83 P CA 1.295 64.395 63.100 0.001 0.000 0.834 83 P CB -0.324 31.381 31.700 0.008 0.000 0.783 84 G N 0.088 108.881 108.800 -0.012 0.000 2.414 84 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 84 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 84 G C 1.670 176.552 174.900 -0.031 0.000 1.188 84 G CA 0.830 45.917 45.100 -0.022 0.000 0.783 84 G HN 0.322 nan 8.290 nan 0.000 0.537 85 A N 0.482 123.291 122.820 -0.019 0.000 2.032 85 A HA -0.000 4.319 4.320 -0.001 0.000 0.221 85 A C 2.352 179.916 177.584 -0.033 0.000 1.165 85 A CA 1.298 53.324 52.037 -0.020 0.000 0.645 85 A CB -0.321 18.676 19.000 -0.004 0.000 0.807 85 A HN 0.434 nan 8.150 nan 0.000 0.453 86 I N 0.279 120.828 120.570 -0.035 0.000 2.141 86 I HA -0.223 3.947 4.170 -0.001 0.000 0.236 86 I C 2.517 178.564 176.117 -0.117 0.000 1.071 86 I CA 1.608 62.876 61.300 -0.052 0.000 1.345 86 I CB -0.534 37.443 38.000 -0.039 0.000 1.066 86 I HN 0.520 nan 8.210 nan 0.000 0.406 87 I N -0.152 120.347 120.570 -0.119 0.000 2.248 87 I HA -0.333 3.836 4.170 -0.001 0.000 0.248 87 I C 2.526 178.544 176.117 -0.165 0.000 1.107 87 I CA 1.767 62.969 61.300 -0.163 0.000 1.373 87 I CB -0.692 37.241 38.000 -0.112 0.000 1.055 87 I HN 0.255 nan 8.210 nan 0.000 0.418 88 K N 1.640 121.973 120.400 -0.111 0.000 1.965 88 K HA -0.209 4.111 4.320 -0.001 0.000 0.214 88 K C 1.807 178.344 176.600 -0.104 0.000 1.046 88 K CA 2.317 58.549 56.287 -0.091 0.000 0.944 88 K CB -0.175 32.291 32.500 -0.057 0.000 0.726 88 K HN 0.358 nan 8.250 nan 0.000 0.441 89 D N 0.605 120.952 120.400 -0.090 0.000 2.263 89 D HA -0.136 4.503 4.640 -0.001 0.000 0.208 89 D C 0.675 176.898 176.300 -0.127 0.000 0.971 89 D CA 0.557 54.515 54.000 -0.070 0.000 0.867 89 D CB -0.246 40.538 40.800 -0.027 0.000 0.929 89 D HN 0.211 nan 8.370 nan 0.000 0.492 90 R N 0.915 121.242 120.500 -0.288 0.000 2.538 90 R HA -0.005 4.334 4.340 -0.001 0.000 0.282 90 R C 0.798 176.752 176.300 -0.577 0.000 1.009 90 R CA 0.634 56.291 56.100 -0.739 0.000 1.063 90 R CB 0.465 30.260 30.300 -0.841 0.000 0.945 90 R HN -0.134 nan 8.270 nan 0.000 0.414 91 T N 4.217 118.459 114.554 -0.521 0.000 3.040 91 T HA 0.153 4.503 4.350 -0.001 0.000 0.266 91 T C -0.641 174.089 174.700 0.051 0.000 1.005 91 T CA -0.371 61.692 62.100 -0.062 0.000 0.906 91 T CB 0.158 69.137 68.868 0.185 0.000 1.082 91 T HN 0.662 nan 8.240 nan 0.000 0.531 92 W N 0.152 121.452 121.300 0.001 0.000 3.307 92 W HA 0.779 5.439 4.660 -0.001 0.000 0.325 92 W C -1.007 175.520 176.519 0.013 0.000 1.255 92 W CA -1.075 56.275 57.345 0.010 0.000 1.006 92 W CB 0.247 29.717 29.460 0.017 0.000 1.608 92 W HN -0.295 nan 8.180 nan 0.000 0.620 93 D N 1.383 121.883 120.400 0.167 0.000 2.210 93 D HA 0.018 4.658 4.640 -0.001 0.000 0.249 93 D C -0.635 175.759 176.300 0.157 0.000 1.062 93 D CA -0.145 53.892 54.000 0.063 0.000 0.891 93 D CB 1.169 42.020 40.800 0.085 0.000 1.186 93 D HN 0.364 nan 8.370 nan 0.000 0.432 94 D N 1.904 122.327 120.400 0.038 0.000 2.531 94 D HA -0.165 4.475 4.640 -0.001 0.000 0.239 94 D C -0.246 176.154 176.300 0.166 0.000 1.144 94 D CA 0.116 54.172 54.000 0.094 0.000 0.869 94 D CB 0.251 41.060 40.800 0.015 0.000 1.160 94 D HN 0.273 nan 8.370 nan 0.000 0.484 95 Y N 3.367 123.735 120.300 0.113 0.000 2.996 95 Y HA -0.200 4.349 4.550 -0.001 0.000 0.347 95 Y C 1.178 177.118 175.900 0.065 0.000 1.276 95 Y CA 0.824 58.988 58.100 0.107 0.000 1.601 95 Y CB 0.402 38.924 38.460 0.104 0.000 1.193 95 Y HN 0.296 nan 8.280 nan 0.000 0.582 96 S N 3.204 118.693 115.700 -0.352 0.000 2.492 96 S HA 0.087 4.556 4.470 -0.001 0.000 0.218 96 S C 0.257 174.715 174.600 -0.237 0.000 1.016 96 S CA 0.100 58.165 58.200 -0.224 0.000 0.916 96 S CB 0.101 63.214 63.200 -0.145 0.000 0.791 96 S HN 0.402 nan 8.310 nan 0.000 0.513 97 V N 2.897 122.496 119.914 -0.526 0.000 2.924 97 V HA 0.240 4.360 4.120 -0.001 0.000 0.305 97 V C 0.415 176.669 176.094 0.265 0.000 1.073 97 V CA 0.024 62.198 62.300 -0.209 0.000 1.098 97 V CB 0.747 32.331 31.823 -0.400 0.000 1.000 97 V HN 0.353 nan 8.190 nan 0.000 0.484 98 E N 1.604 121.945 120.200 0.236 0.000 2.489 98 E HA 0.388 4.738 4.350 -0.001 0.000 0.201 98 E C -0.381 176.416 176.600 0.329 0.000 0.752 98 E CA -1.275 55.350 56.400 0.374 0.000 0.948 98 E CB 0.863 30.715 29.700 0.253 0.000 1.871 98 E HN 0.533 nan 8.360 nan 0.000 0.383 99 R N 1.712 122.353 120.500 0.234 0.000 2.486 99 R HA -0.105 4.235 4.340 -0.001 0.000 0.304 99 R C -0.989 175.426 176.300 0.192 0.000 0.913 99 R CA 1.118 57.340 56.100 0.203 0.000 1.124 99 R CB -0.083 30.281 30.300 0.107 0.000 0.891 99 R HN 0.469 nan 8.270 nan 0.000 0.410 100 D N 1.858 122.417 120.400 0.265 0.000 2.783 100 D HA 0.014 4.653 4.640 -0.001 0.000 0.253 100 D C -0.948 175.495 176.300 0.239 0.000 1.206 100 D CA -0.001 54.089 54.000 0.149 0.000 0.740 100 D CB 1.319 42.095 40.800 -0.040 0.000 1.313 100 D HN 0.632 nan 8.370 nan 0.000 0.427 101 T N -0.976 113.660 114.554 0.137 0.000 2.854 101 T HA 0.072 4.421 4.350 -0.001 0.000 0.336 101 T C 1.818 176.636 174.700 0.196 0.000 1.095 101 T CA -0.027 62.157 62.100 0.141 0.000 1.118 101 T CB 0.418 69.338 68.868 0.087 0.000 1.025 101 T HN 0.174 nan 8.240 nan 0.000 0.549 102 V N 2.326 122.334 119.914 0.156 0.000 2.287 102 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 102 V C 3.074 179.221 176.094 0.089 0.000 1.053 102 V CA 1.945 64.317 62.300 0.119 0.000 1.027 102 V CB -0.928 30.927 31.823 0.053 0.000 0.646 102 V HN 0.842 nan 8.190 nan 0.000 0.447 103 Q N -0.028 119.815 119.800 0.072 0.000 2.133 103 Q HA -0.249 4.091 4.340 -0.001 0.000 0.208 103 Q C 2.375 178.397 176.000 0.038 0.000 0.991 103 Q CA 2.254 58.090 55.803 0.055 0.000 0.867 103 Q CB -0.847 27.933 28.738 0.070 0.000 0.911 103 Q HN 0.689 nan 8.270 nan 0.000 0.417 104 A N 0.994 123.842 122.820 0.046 0.000 1.832 104 A HA -0.193 4.127 4.320 -0.001 0.000 0.214 104 A C 1.950 179.514 177.584 -0.032 0.000 1.200 104 A CA 1.347 53.376 52.037 -0.014 0.000 0.610 104 A CB -0.984 17.986 19.000 -0.050 0.000 0.842 104 A HN 0.374 nan 8.150 nan 0.000 0.444 105 H N -0.830 118.280 119.070 0.067 0.000 2.357 105 H HA -0.155 4.400 4.556 -0.001 0.000 0.296 105 H C 2.091 177.463 175.328 0.073 0.000 1.108 105 H CA 1.973 58.104 56.048 0.139 0.000 1.273 105 H CB -0.327 29.518 29.762 0.140 0.000 1.367 105 H HN 0.299 nan 8.280 nan 0.000 0.498 106 L N 0.504 121.791 121.223 0.107 0.000 1.994 106 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 106 L C 2.843 179.688 176.870 -0.041 0.000 1.071 106 L CA 1.748 56.580 54.840 -0.012 0.000 0.745 106 L CB -1.079 40.930 42.059 -0.083 0.000 0.892 106 L HN 0.200 nan 8.230 nan 0.000 0.431 107 A N -0.926 121.820 122.820 -0.122 0.000 1.940 107 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 107 A C 2.459 179.925 177.584 -0.197 0.000 1.176 107 A CA 1.974 53.835 52.037 -0.293 0.000 0.631 107 A CB -0.944 17.565 19.000 -0.819 0.000 0.814 107 A HN 0.439 nan 8.150 nan 0.000 0.446 108 A N -0.428 122.347 122.820 -0.077 0.000 1.873 108 A HA -0.007 4.312 4.320 -0.001 0.000 0.215 108 A C 2.193 179.911 177.584 0.224 0.000 1.186 108 A CA 1.417 53.500 52.037 0.075 0.000 0.616 108 A CB -0.584 18.501 19.000 0.142 0.000 0.823 108 A HN 0.462 nan 8.150 nan 0.000 0.442 109 L N -0.471 120.903 121.223 0.253 0.000 2.046 109 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 109 L C 2.493 179.487 176.870 0.207 0.000 1.077 109 L CA 1.717 56.706 54.840 0.249 0.000 0.747 109 L CB -0.571 41.575 42.059 0.145 0.000 0.896 109 L HN 0.463 nan 8.230 nan 0.000 0.432 110 D N 0.324 120.772 120.400 0.080 0.000 2.126 110 D HA -0.232 4.407 4.640 -0.001 0.000 0.190 110 D C 2.059 178.437 176.300 0.130 0.000 1.001 110 D CA 1.661 55.699 54.000 0.063 0.000 0.841 110 D CB -0.011 40.794 40.800 0.007 0.000 0.949 110 D HN 0.026 nan 8.370 nan 0.000 0.446 111 L N 0.136 121.421 121.223 0.103 0.000 2.042 111 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 111 L C 2.763 179.691 176.870 0.096 0.000 1.076 111 L CA 0.893 55.789 54.840 0.092 0.000 0.749 111 L CB -1.076 41.031 42.059 0.079 0.000 0.893 111 L HN 0.041 nan 8.230 nan 0.000 0.432 112 V N -1.777 118.225 119.914 0.147 0.000 2.287 112 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 112 V C 2.302 178.406 176.094 0.017 0.000 1.053 112 V CA 1.661 64.010 62.300 0.081 0.000 1.027 112 V CB -0.891 31.041 31.823 0.183 0.000 0.646 112 V HN 0.309 nan 8.190 nan 0.000 0.447 113 Y N 0.970 121.278 120.300 0.014 0.000 2.274 113 Y HA -0.132 4.418 4.550 -0.001 0.000 0.290 113 Y C 2.598 178.499 175.900 0.001 0.000 1.145 113 Y CA 1.194 59.311 58.100 0.028 0.000 1.203 113 Y CB -0.577 37.933 38.460 0.085 0.000 0.984 113 Y HN 0.295 nan 8.280 nan 0.000 0.533 114 N N -0.308 118.462 118.700 0.116 0.000 2.149 114 N HA -0.149 4.591 4.740 -0.001 0.000 0.188 114 N C 2.142 177.638 175.510 -0.023 0.000 1.019 114 N CA 1.355 54.437 53.050 0.053 0.000 0.857 114 N CB -0.749 37.769 38.487 0.051 0.000 0.997 114 N HN 0.472 nan 8.380 nan 0.000 0.426 115 G N 1.033 109.780 108.800 -0.088 0.000 2.433 115 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 115 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 115 G C 1.749 176.516 174.900 -0.222 0.000 1.186 115 G CA 1.122 46.114 45.100 -0.180 0.000 0.779 115 G HN 0.201 nan 8.290 nan 0.000 0.543 116 V N 1.342 121.088 119.914 -0.280 0.000 2.295 116 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 116 V C 2.773 178.785 176.094 -0.137 0.000 1.049 116 V CA 1.616 63.756 62.300 -0.267 0.000 1.024 116 V CB -0.595 31.016 31.823 -0.353 0.000 0.648 116 V HN 0.372 nan 8.190 nan 0.000 0.447 117 I N -0.066 120.459 120.570 -0.075 0.000 2.394 117 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 117 I C 2.603 178.713 176.117 -0.012 0.000 1.136 117 I CA 1.665 62.964 61.300 -0.002 0.000 1.425 117 I CB -0.268 37.770 38.000 0.064 0.000 1.079 117 I HN 0.402 nan 8.210 nan 0.000 0.425 118 E N 0.786 120.969 120.200 -0.029 0.000 2.112 118 E HA -0.196 4.154 4.350 -0.001 0.000 0.190 118 E C 1.494 178.074 176.600 -0.034 0.000 0.979 118 E CA 1.007 57.394 56.400 -0.023 0.000 0.814 118 E CB 0.239 29.926 29.700 -0.021 0.000 0.762 118 E HN 0.383 nan 8.360 nan 0.000 0.460 119 D N -0.528 119.837 120.400 -0.058 0.000 2.162 119 D HA -0.077 4.562 4.640 -0.001 0.000 0.203 119 D C 1.776 178.042 176.300 -0.056 0.000 0.967 119 D CA 1.062 55.027 54.000 -0.059 0.000 0.840 119 D CB -0.295 40.453 40.800 -0.087 0.000 0.972 119 D HN 0.109 nan 8.370 nan 0.000 0.482 120 T N 1.034 115.553 114.554 -0.057 0.000 2.777 120 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 120 T C 1.941 176.623 174.700 -0.030 0.000 1.040 120 T CA 0.609 62.683 62.100 -0.044 0.000 1.141 120 T CB 0.143 69.003 68.868 -0.013 0.000 0.868 120 T HN 0.024 nan 8.240 nan 0.000 0.444 121 R N 1.309 121.797 120.500 -0.020 0.000 2.096 121 R HA -0.119 4.221 4.340 -0.001 0.000 0.240 121 R C 2.918 179.206 176.300 -0.020 0.000 1.139 121 R CA 2.066 58.157 56.100 -0.015 0.000 0.952 121 R CB -0.810 29.485 30.300 -0.008 0.000 0.854 121 R HN 0.514 nan 8.270 nan 0.000 0.436 122 K N 0.627 121.014 120.400 -0.022 0.000 2.002 122 K HA -0.079 4.241 4.320 -0.001 0.000 0.209 122 K C 2.232 178.817 176.600 -0.024 0.000 1.048 122 K CA 1.898 58.173 56.287 -0.020 0.000 0.930 122 K CB -1.079 31.409 32.500 -0.019 0.000 0.714 122 K HN 0.247 nan 8.250 nan 0.000 0.438 123 S N 0.742 116.423 115.700 -0.032 0.000 2.400 123 S HA -0.086 4.383 4.470 -0.001 0.000 0.232 123 S C 2.049 176.627 174.600 -0.037 0.000 1.025 123 S CA 1.415 59.593 58.200 -0.036 0.000 0.993 123 S CB -0.446 62.724 63.200 -0.049 0.000 0.808 123 S HN 0.483 nan 8.310 nan 0.000 0.478 124 I N 1.805 122.353 120.570 -0.037 0.000 2.179 124 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 124 I C 3.110 179.209 176.117 -0.029 0.000 1.088 124 I CA 1.678 62.956 61.300 -0.037 0.000 1.357 124 I CB -0.910 37.069 38.000 -0.035 0.000 1.051 124 I HN 0.426 nan 8.210 nan 0.000 0.409 125 E N 1.447 121.633 120.200 -0.024 0.000 2.051 125 E HA -0.287 4.062 4.350 -0.001 0.000 0.192 125 E C 2.159 178.748 176.600 -0.019 0.000 0.991 125 E CA 1.728 58.116 56.400 -0.019 0.000 0.799 125 E CB -0.601 29.090 29.700 -0.016 0.000 0.748 125 E HN 0.453 nan 8.360 nan 0.000 0.449 126 K N -0.580 119.808 120.400 -0.020 0.000 2.009 126 K HA -0.038 4.282 4.320 -0.001 0.000 0.210 126 K C 2.387 178.975 176.600 -0.020 0.000 1.049 126 K CA 1.431 57.706 56.287 -0.018 0.000 0.929 126 K CB -0.379 32.109 32.500 -0.019 0.000 0.714 126 K HN 0.363 nan 8.250 nan 0.000 0.440 127 L N 0.759 121.967 121.223 -0.025 0.000 2.187 127 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 127 L C 2.352 179.208 176.870 -0.023 0.000 1.100 127 L CA 1.126 55.951 54.840 -0.026 0.000 0.765 127 L CB -0.392 41.646 42.059 -0.035 0.000 0.904 127 L HN 0.338 nan 8.230 nan 0.000 0.437 128 E N 0.478 120.665 120.200 -0.022 0.000 2.147 128 E HA -0.275 4.074 4.350 -0.001 0.000 0.199 128 E C 1.270 177.861 176.600 -0.016 0.000 1.005 128 E CA 1.843 58.232 56.400 -0.019 0.000 0.810 128 E CB 0.082 29.772 29.700 -0.017 0.000 0.736 128 E HN 0.505 nan 8.360 nan 0.000 0.460 129 D N -0.837 119.554 120.400 -0.014 0.000 2.360 129 D HA 0.035 4.674 4.640 -0.001 0.000 0.210 129 D C 1.656 177.949 176.300 -0.012 0.000 1.047 129 D CA 0.226 54.218 54.000 -0.012 0.000 0.854 129 D CB 0.400 41.194 40.800 -0.011 0.000 0.936 129 D HN 0.302 nan 8.370 nan 0.000 0.514 130 L N -0.072 121.142 121.223 -0.014 0.000 2.262 130 L HA 0.123 4.463 4.340 -0.001 0.000 0.197 130 L C 0.333 177.195 176.870 -0.013 0.000 1.073 130 L CA 0.591 55.422 54.840 -0.014 0.000 0.800 130 L CB 0.468 42.517 42.059 -0.016 0.000 0.987 130 L HN -0.178 nan 8.230 nan 0.000 0.470 131 D N -1.243 119.148 120.400 -0.016 0.000 2.333 131 D HA 0.167 4.807 4.640 -0.001 0.000 0.225 131 D C 0.476 176.765 176.300 -0.019 0.000 1.345 131 D CA -0.220 53.772 54.000 -0.014 0.000 0.971 131 D CB 0.780 41.572 40.800 -0.013 0.000 1.451 131 D HN -0.057 nan 8.370 nan 0.000 0.561 132 L N 2.211 123.424 121.223 -0.016 0.000 2.081 132 L HA -0.161 4.179 4.340 -0.001 0.000 0.212 132 L C 2.123 178.978 176.870 -0.024 0.000 1.080 132 L CA 0.961 55.789 54.840 -0.020 0.000 0.754 132 L CB -0.253 41.797 42.059 -0.015 0.000 0.893 132 L HN 0.387 nan 8.230 nan 0.000 0.433 133 V N -0.805 119.097 119.914 -0.020 0.000 2.237 133 V HA -0.284 3.835 4.120 -0.001 0.000 0.245 133 V C 2.523 178.596 176.094 -0.037 0.000 1.046 133 V CA 2.156 64.443 62.300 -0.022 0.000 1.007 133 V CB -0.445 31.372 31.823 -0.010 0.000 0.638 133 V HN 0.393 nan 8.190 nan 0.000 0.445 134 S N -0.854 114.826 115.700 -0.034 0.000 2.419 134 S HA -0.289 4.181 4.470 -0.001 0.000 0.235 134 S C 1.940 176.496 174.600 -0.073 0.000 1.019 134 S CA 1.750 59.920 58.200 -0.050 0.000 0.982 134 S CB -0.336 62.842 63.200 -0.036 0.000 0.789 134 S HN 0.689 nan 8.310 nan 0.000 0.490 135 Q N 1.004 120.769 119.800 -0.059 0.000 2.083 135 Q HA -0.189 4.150 4.340 -0.001 0.000 0.198 135 Q C 1.792 177.743 176.000 -0.082 0.000 0.969 135 Q CA 1.663 57.428 55.803 -0.065 0.000 0.838 135 Q CB -0.228 28.483 28.738 -0.045 0.000 0.900 135 Q HN 0.480 nan 8.270 nan 0.000 0.436 136 D N 0.367 120.725 120.400 -0.070 0.000 2.123 136 D HA -0.197 4.443 4.640 -0.001 0.000 0.196 136 D C 2.053 178.283 176.300 -0.116 0.000 0.992 136 D CA 1.070 55.028 54.000 -0.070 0.000 0.833 136 D CB -0.290 40.483 40.800 -0.045 0.000 0.954 136 D HN 0.308 nan 8.370 nan 0.000 0.455 137 L N 0.050 121.185 121.223 -0.147 0.000 1.963 137 L HA -0.237 4.103 4.340 -0.001 0.000 0.220 137 L C 2.469 179.036 176.870 -0.505 0.000 1.076 137 L CA 1.446 56.126 54.840 -0.265 0.000 0.772 137 L CB -0.406 41.517 42.059 -0.225 0.000 0.892 137 L HN 0.234 nan 8.230 nan 0.000 0.435 138 L N -0.588 120.390 121.223 -0.408 0.000 2.131 138 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 138 L C 2.512 179.261 176.870 -0.201 0.000 1.092 138 L CA 1.181 55.802 54.840 -0.364 0.000 0.759 138 L CB -0.483 41.472 42.059 -0.173 0.000 0.903 138 L HN 0.383 nan 8.230 nan 0.000 0.435 139 I N 0.120 120.605 120.570 -0.142 0.000 2.163 139 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 139 I C 2.884 178.969 176.117 -0.053 0.000 1.085 139 I CA 1.250 62.507 61.300 -0.072 0.000 1.347 139 I CB -0.501 37.467 38.000 -0.054 0.000 1.044 139 I HN 0.227 nan 8.210 nan 0.000 0.408 140 A N 0.465 123.239 122.820 -0.076 0.000 1.873 140 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 140 A C 2.113 179.716 177.584 0.032 0.000 1.193 140 A CA 1.992 54.025 52.037 -0.007 0.000 0.629 140 A CB -1.401 17.606 19.000 0.011 0.000 0.826 140 A HN 0.499 nan 8.150 nan 0.000 0.447 141 H N -0.717 118.175 119.070 -0.296 0.000 2.265 141 H HA -0.127 4.429 4.556 -0.000 0.000 0.295 141 H C 2.623 177.870 175.328 -0.135 0.000 1.084 141 H CA 0.842 56.577 56.048 -0.521 0.000 1.261 141 H CB -0.227 29.146 29.762 -0.649 0.000 1.360 141 H HN 0.567 nan 8.280 nan 0.000 0.487 142 A N 1.178 124.044 122.820 0.077 0.000 1.909 142 A HA -0.295 4.024 4.320 -0.001 0.000 0.221 142 A C 2.724 180.364 177.584 0.093 0.000 1.223 142 A CA 2.184 54.268 52.037 0.079 0.000 0.658 142 A CB -1.628 17.393 19.000 0.035 0.000 0.831 142 A HN 0.584 nan 8.150 nan 0.000 0.462 143 G N -1.165 107.678 108.800 0.072 0.000 2.440 143 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 143 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 143 G C 1.409 176.376 174.900 0.112 0.000 1.154 143 G CA 1.112 46.255 45.100 0.071 0.000 0.767 143 G HN 0.536 nan 8.290 nan 0.000 0.552 144 E N -0.063 120.233 120.200 0.161 0.000 2.158 144 E HA 0.013 4.363 4.350 -0.001 0.000 0.191 144 E C 2.612 179.374 176.600 0.270 0.000 0.982 144 E CA 0.183 56.712 56.400 0.216 0.000 0.823 144 E CB -0.197 29.677 29.700 0.290 0.000 0.766 144 E HN 0.252 nan 8.360 nan 0.000 0.468 145 L N 1.227 122.619 121.223 0.282 0.000 2.027 145 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 145 L C 2.141 179.246 176.870 0.391 0.000 1.074 145 L CA 1.561 56.630 54.840 0.381 0.000 0.745 145 L CB -1.032 41.191 42.059 0.272 0.000 0.898 145 L HN 0.109 nan 8.230 nan 0.000 0.433 146 E N -0.646 119.698 120.200 0.239 0.000 2.110 146 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 146 E C 2.193 178.878 176.600 0.141 0.000 0.988 146 E CA 1.142 57.648 56.400 0.178 0.000 0.804 146 E CB 0.004 29.761 29.700 0.096 0.000 0.745 146 E HN 0.313 nan 8.360 nan 0.000 0.458 147 K N 0.068 120.539 120.400 0.119 0.000 2.097 147 K HA -0.160 4.160 4.320 -0.001 0.000 0.205 147 K C 1.935 178.506 176.600 -0.049 0.000 1.050 147 K CA 0.932 57.235 56.287 0.027 0.000 0.938 147 K CB -0.136 32.371 32.500 0.011 0.000 0.718 147 K HN 0.076 nan 8.250 nan 0.000 0.442 148 F N 2.252 122.189 119.950 -0.021 0.000 2.234 148 F HA -0.152 4.374 4.527 -0.001 0.000 0.299 148 F C 2.446 178.170 175.800 -0.128 0.000 1.087 148 F CA 1.528 59.526 58.000 -0.003 0.000 1.340 148 F CB -0.219 38.813 39.000 0.053 0.000 1.031 148 F HN 0.162 nan 8.300 nan 0.000 0.500 149 Q N -0.869 118.845 119.800 -0.144 0.000 2.050 149 Q HA -0.287 4.053 4.340 -0.001 0.000 0.202 149 Q C 2.209 178.114 176.000 -0.158 0.000 0.980 149 Q CA 2.114 57.781 55.803 -0.228 0.000 0.840 149 Q CB -0.761 28.013 28.738 0.060 0.000 0.898 149 Q HN 0.601 nan 8.270 nan 0.000 0.424 150 W N 0.444 121.600 121.300 -0.240 0.000 2.342 150 W HA -0.226 4.433 4.660 -0.000 0.000 0.297 150 W C 1.308 177.723 176.519 -0.173 0.000 1.213 150 W CA 1.326 58.544 57.345 -0.213 0.000 1.251 150 W CB -0.494 28.812 29.460 -0.258 0.000 1.136 150 W HN 0.186 nan 8.180 nan 0.000 0.526 151 F N 0.153 119.778 119.950 -0.540 0.000 2.134 151 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 151 F C 2.422 177.932 175.800 -0.483 0.000 1.097 151 F CA 1.680 59.255 58.000 -0.709 0.000 1.264 151 F CB -1.433 37.230 39.000 -0.562 0.000 1.001 151 F HN -0.270 nan 8.300 nan 0.000 0.479 152 V N -0.018 119.674 119.914 -0.371 0.000 2.307 152 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 152 V C 2.470 178.478 176.094 -0.143 0.000 1.045 152 V CA 1.818 63.923 62.300 -0.325 0.000 1.024 152 V CB -0.604 30.952 31.823 -0.445 0.000 0.651 152 V HN 0.206 nan 8.190 nan 0.000 0.449 153 R N 0.251 120.665 120.500 -0.143 0.000 2.073 153 R HA -0.119 4.221 4.340 -0.001 0.000 0.234 153 R C 2.454 178.717 176.300 -0.062 0.000 1.134 153 R CA 1.470 57.537 56.100 -0.055 0.000 0.952 153 R CB -0.778 29.531 30.300 0.015 0.000 0.850 153 R HN 0.508 nan 8.270 nan 0.000 0.433 154 A N 0.589 123.289 122.820 -0.200 0.000 2.093 154 A HA -0.244 4.075 4.320 -0.001 0.000 0.222 154 A C 1.531 178.998 177.584 -0.195 0.000 1.162 154 A CA 1.801 53.693 52.037 -0.242 0.000 0.655 154 A CB -0.694 17.958 19.000 -0.581 0.000 0.805 154 A HN 0.405 nan 8.150 nan 0.000 0.461 155 H N -1.211 117.756 119.070 -0.172 0.000 2.502 155 H HA 0.220 4.776 4.556 -0.001 0.000 0.283 155 H C 1.545 176.834 175.328 -0.065 0.000 1.015 155 H CA 1.358 57.335 56.048 -0.118 0.000 1.298 155 H CB 0.080 29.764 29.762 -0.129 0.000 1.411 155 H HN 0.447 nan 8.280 nan 0.000 0.556 156 L N -0.329 120.928 121.223 0.057 0.000 2.590 156 L HA 0.145 4.485 4.340 -0.001 0.000 0.227 156 L C 0.466 177.358 176.870 0.036 0.000 1.099 156 L CA -0.051 54.817 54.840 0.047 0.000 0.872 156 L CB 0.207 42.291 42.059 0.040 0.000 1.088 156 L HN 0.145 nan 8.230 nan 0.000 0.479 157 E N 1.189 121.401 120.200 0.020 0.000 2.467 157 E HA -0.034 4.315 4.350 -0.001 0.000 0.264 157 E C 0.132 176.747 176.600 0.026 0.000 1.020 157 E CA 0.092 56.510 56.400 0.029 0.000 0.945 157 E CB 0.819 30.538 29.700 0.032 0.000 0.942 157 E HN 0.016 nan 8.360 nan 0.000 0.449 158 S N 1.309 117.028 115.700 0.031 0.000 2.562 158 S HA 0.303 4.773 4.470 -0.001 0.000 0.275 158 S C 1.220 175.833 174.600 0.022 0.000 1.281 158 S CA 0.125 58.341 58.200 0.026 0.000 1.045 158 S CB 1.258 64.474 63.200 0.028 0.000 0.962 158 S HN 0.600 nan 8.310 nan 0.000 0.503 159 A N 3.901 126.731 122.820 0.017 0.000 1.962 159 A HA -0.224 4.096 4.320 -0.001 0.000 0.239 159 A C 1.604 179.198 177.584 0.017 0.000 1.810 159 A CA 2.732 54.778 52.037 0.014 0.000 0.738 159 A CB -1.382 17.625 19.000 0.013 0.000 0.839 159 A HN 1.565 nan 8.150 nan 0.000 0.533 160 G N -4.378 104.434 108.800 0.020 0.000 3.601 160 G HA2 0.436 4.395 3.960 -0.001 0.000 0.192 160 G HA3 0.436 4.395 3.960 -0.001 0.000 0.192 160 G C 0.777 175.692 174.900 0.024 0.000 1.184 160 G CA 0.870 45.983 45.100 0.022 0.000 0.891 160 G HN 0.990 nan 8.290 nan 0.000 0.706 161 G N -0.409 108.405 108.800 0.024 0.000 2.964 161 G HA2 0.596 4.556 3.960 -0.001 0.000 0.191 161 G HA3 0.596 4.556 3.960 -0.001 0.000 0.191 161 G C 0.221 175.141 174.900 0.033 0.000 1.978 161 G CA 1.745 46.860 45.100 0.025 0.000 0.861 161 G HN 1.256 nan 8.290 nan 0.000 0.584 162 Q N -2.287 117.534 119.800 0.035 0.000 2.874 162 Q HA 0.570 4.910 4.340 -0.001 0.000 0.303 162 Q C -0.658 175.368 176.000 0.044 0.000 0.876 162 Q CA -0.750 55.079 55.803 0.043 0.000 0.765 162 Q CB 0.199 28.964 28.738 0.045 0.000 1.478 162 Q HN 0.926 nan 8.270 nan 0.000 0.434 163 L N 1.274 122.527 121.223 0.051 0.000 4.468 163 L HA -0.038 4.301 4.340 -0.001 0.000 0.557 163 L C 0.830 177.738 176.870 0.062 0.000 1.122 163 L CA 1.494 56.368 54.840 0.056 0.000 0.519 163 L CB -0.614 41.482 42.059 0.061 0.000 0.572 163 L HN 0.952 nan 8.230 nan 0.000 1.096 164 T N 3.165 117.764 114.554 0.076 0.000 2.948 164 T HA 0.318 4.668 4.350 -0.001 0.000 0.285 164 T C 0.395 175.195 174.700 0.167 0.000 1.019 164 T CA -0.144 62.011 62.100 0.092 0.000 1.013 164 T CB 1.033 69.953 68.868 0.086 0.000 1.117 164 T HN 0.740 nan 8.240 nan 0.000 0.533 165 H N 0.773 119.856 119.070 0.021 0.000 2.692 165 H HA -0.141 4.414 4.556 -0.001 0.000 0.316 165 H C -0.189 175.153 175.328 0.023 0.000 1.176 165 H CA 0.509 56.570 56.048 0.020 0.000 1.142 165 H CB -1.131 28.645 29.762 0.023 0.000 1.475 165 H HN 0.681 nan 8.280 nan 0.000 0.423 166 E N -0.147 120.116 120.200 0.106 0.000 2.452 166 E HA 0.164 4.513 4.350 -0.001 0.000 0.261 166 E C 1.197 177.845 176.600 0.079 0.000 0.987 166 E CA 0.581 57.030 56.400 0.082 0.000 0.926 166 E CB 0.327 30.054 29.700 0.045 0.000 0.934 166 E HN 0.577 nan 8.360 nan 0.000 0.452 167 G N 2.669 111.517 108.800 0.080 0.000 2.020 167 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.237 167 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.237 167 G C 0.141 175.080 174.900 0.064 0.000 0.652 167 G CA 1.102 46.244 45.100 0.070 0.000 1.014 167 G HN 0.587 nan 8.290 nan 0.000 0.383 168 Q N 0.874 120.731 119.800 0.094 0.000 3.064 168 Q HA 0.663 5.002 4.340 -0.001 0.000 0.258 168 Q C 0.516 176.576 176.000 0.100 0.000 0.972 168 Q CA 0.102 55.947 55.803 0.069 0.000 0.761 168 Q CB -0.167 28.581 28.738 0.017 0.000 1.281 168 Q HN 1.777 nan 8.270 nan 0.000 0.455 169 S N 0.547 116.293 115.700 0.076 0.000 2.998 169 S HA 0.410 4.879 4.470 -0.001 0.000 0.348 169 S C 1.031 175.674 174.600 0.073 0.000 1.210 169 S CA 0.986 59.230 58.200 0.074 0.000 1.118 169 S CB -1.019 62.215 63.200 0.057 0.000 0.832 169 S HN 2.437 nan 8.310 nan 0.000 0.516 170 T N 0.272 114.875 114.554 0.082 0.000 3.944 170 T HA 0.033 4.383 4.350 -0.001 0.000 0.376 170 T C 0.120 174.873 174.700 0.088 0.000 0.759 170 T CA 0.730 62.868 62.100 0.064 0.000 2.034 170 T CB -2.579 66.314 68.868 0.042 0.000 1.791 170 T HN 1.440 nan 8.240 nan 0.000 0.846 171 E N -1.496 118.814 120.200 0.182 0.000 9.140 171 E HA 0.335 4.684 4.350 -0.001 0.000 0.500 171 E C 0.366 177.059 176.600 0.156 0.000 1.410 171 E CA 1.189 57.764 56.400 0.292 0.000 2.471 171 E CB -1.194 28.575 29.700 0.115 0.000 1.023 171 E HN 2.338 nan 8.360 nan 0.000 0.270 172 K N -1.378 118.921 120.400 -0.169 0.000 2.227 172 K HA 0.342 4.661 4.320 -0.001 0.000 0.148 172 K C -0.413 175.696 176.600 -0.818 0.000 1.244 172 K CA 0.941 56.994 56.287 -0.390 0.000 0.455 172 K CB -1.049 nan 32.500 nan 0.000 2.788 172 K HN 1.494 nan 8.250 nan 0.000 0.612 173 G N -0.501 107.839 108.800 -0.767 0.000 3.430 173 G HA2 0.710 4.669 3.960 -0.001 0.000 0.298 173 G HA3 0.710 4.669 3.960 -0.001 0.000 0.298 173 G C 0.546 175.423 174.900 -0.037 0.000 2.115 173 G CA 0.723 45.555 45.100 -0.446 0.000 0.686 173 G HN 1.448 nan 8.290 nan 0.000 0.404 174 A N 0.525 123.320 122.820 -0.041 0.000 2.251 174 A HA 0.745 5.064 4.320 -0.001 0.000 0.209 174 A C 1.652 179.247 177.584 0.017 0.000 1.187 174 A CA 1.157 53.199 52.037 0.007 0.000 0.823 174 A CB 0.085 19.082 19.000 -0.006 0.000 0.846 174 A HN 1.395 nan 8.150 nan 0.000 0.486 175 A N 0.000 122.826 122.820 0.011 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 175 A CA 0.000 52.048 52.037 0.019 0.000 0.836 175 A CB 0.000 19.004 19.000 0.007 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486