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 1s4d_1_B DATA FIRST_RESID 4 DATA SEQUENCE DLFAGLPALE KGSVWLVGAG PGDPGLLTLH AANALRQADV IVHDALVNED DATA SEQUENCE CLKLARPGAV LEFAGKRGGK PSPKQRDISL RLVELARAGN RVLRLKGGDP DATA SEQUENCE FVFGRGGEEA LTLVEHQVPF RIVPGITAGI GGLAYAGIPV THREVNHAVT DATA SEQUENCE FLTGHDSSGX VPDRINWQGI ASGSPVIVMY MAMKHIGAIT ANLIAGGRSP DATA SEQUENCE DEPVAFVCNA ATPQQAVLET TLARAEADVA AAGLEPPAIV VVGEVVRLRA DATA SEQUENCE ALDWIGALDG RKLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.300 176.300 0.000 0.000 2.045 4 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 4 D CB 0.000 40.801 40.800 0.002 0.000 0.688 5 L N -1.423 119.820 121.223 0.033 0.000 2.279 5 L HA 0.915 5.255 4.340 -0.000 0.000 0.262 5 L C -1.345 175.641 176.870 0.194 0.000 1.019 5 L CA -1.136 53.761 54.840 0.095 0.000 0.823 5 L CB 2.057 44.172 42.059 0.094 0.000 1.358 5 L HN 0.269 nan 8.230 nan 0.000 0.432 6 F N 0.196 120.150 119.950 0.006 0.000 2.866 6 F HA 0.783 5.310 4.527 -0.000 0.000 0.411 6 F C -0.599 175.213 175.800 0.020 0.000 1.271 6 F CA -0.997 57.006 58.000 0.006 0.000 1.136 6 F CB -0.080 38.920 39.000 0.001 0.000 2.430 6 F HN 0.728 nan 8.300 nan 0.000 0.544 7 A N 0.079 122.977 122.820 0.131 0.000 2.628 7 A HA 0.624 4.944 4.320 -0.000 0.000 0.267 7 A C 1.467 179.066 177.584 0.024 0.000 1.159 7 A CA 0.393 52.477 52.037 0.079 0.000 0.972 7 A CB -0.311 18.766 19.000 0.129 0.000 1.211 7 A HN 0.906 nan 8.150 nan 0.000 0.576 8 G N -0.019 108.786 108.800 0.007 0.000 3.284 8 G HA2 0.411 4.371 3.960 -0.000 0.000 0.236 8 G HA3 0.411 4.371 3.960 -0.000 0.000 0.236 8 G C 0.380 175.277 174.900 -0.005 0.000 1.158 8 G CA -0.112 44.991 45.100 0.005 0.000 0.774 8 G HN 0.345 nan 8.290 nan 0.000 0.545 9 L N 1.126 122.321 121.223 -0.047 0.000 2.436 9 L HA 0.279 4.619 4.340 -0.000 0.000 0.265 9 L C -1.824 175.080 176.870 0.056 0.000 1.168 9 L CA -1.691 53.140 54.840 -0.014 0.000 0.815 9 L CB 0.825 42.784 42.059 -0.168 0.000 1.109 9 L HN -0.036 nan 8.230 nan 0.000 0.462 10 P HA 0.138 nan 4.420 nan 0.000 0.271 10 P C -0.705 176.742 177.300 0.244 0.000 1.216 10 P CA -0.362 62.843 63.100 0.175 0.000 0.771 10 P CB 0.714 32.509 31.700 0.158 0.000 0.864 11 A N 3.156 126.060 122.820 0.140 0.000 2.445 11 A HA 0.239 4.559 4.320 -0.000 0.000 0.242 11 A C -0.034 177.555 177.584 0.009 0.000 1.075 11 A CA -0.306 51.753 52.037 0.037 0.000 0.777 11 A CB -0.319 18.686 19.000 0.010 0.000 1.013 11 A HN 0.625 nan 8.150 nan 0.000 0.493 12 L N 1.891 122.870 121.223 -0.407 0.000 2.363 12 L HA 0.390 4.730 4.340 -0.000 0.000 0.286 12 L C 0.146 176.836 176.870 -0.299 0.000 1.106 12 L CA 0.159 54.547 54.840 -0.753 0.000 0.859 12 L CB -0.248 41.004 42.059 -1.345 0.000 1.223 12 L HN 0.715 nan 8.230 nan 0.000 0.446 13 E N 3.663 123.810 120.200 -0.089 0.000 2.354 13 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 13 E C -0.322 176.259 176.600 -0.030 0.000 1.036 13 E CA -0.111 56.277 56.400 -0.020 0.000 0.876 13 E CB 0.657 30.390 29.700 0.055 0.000 1.009 13 E HN 0.457 nan 8.360 nan 0.000 0.416 14 K N 1.750 122.135 120.400 -0.024 0.000 2.511 14 K HA 0.040 4.360 4.320 -0.000 0.000 0.280 14 K C 0.692 177.296 176.600 0.007 0.000 1.008 14 K CA 1.070 57.348 56.287 -0.016 0.000 1.050 14 K CB 0.132 32.626 32.500 -0.010 0.000 0.889 14 K HN 0.867 nan 8.250 nan 0.000 0.484 15 G N 1.604 110.409 108.800 0.010 0.000 2.143 15 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.248 15 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.248 15 G C -0.064 174.870 174.900 0.058 0.000 0.991 15 G CA 0.452 45.570 45.100 0.029 0.000 0.689 15 G HN 0.710 nan 8.290 nan 0.000 0.522 16 S N -1.771 113.971 115.700 0.069 0.000 2.634 16 S HA 0.853 5.322 4.470 -0.000 0.000 0.296 16 S C -0.594 174.102 174.600 0.161 0.000 1.104 16 S CA -0.490 57.793 58.200 0.139 0.000 0.920 16 S CB 3.194 66.508 63.200 0.190 0.000 1.111 16 S HN 1.066 nan 8.310 nan 0.000 0.493 17 V N 1.560 121.631 119.914 0.263 0.000 2.487 17 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 17 V C -1.331 175.061 176.094 0.496 0.000 1.028 17 V CA -0.582 61.881 62.300 0.272 0.000 0.860 17 V CB 1.109 33.038 31.823 0.175 0.000 0.991 17 V HN 0.905 nan 8.190 nan 0.000 0.427 18 W N 4.937 126.267 121.300 0.050 0.000 2.361 18 W HA 0.644 5.303 4.660 -0.000 0.000 0.309 18 W C -0.617 175.914 176.519 0.021 0.000 1.122 18 W CA -1.477 55.889 57.345 0.036 0.000 1.208 18 W CB 0.942 30.400 29.460 -0.004 0.000 1.246 18 W HN 0.273 nan 8.180 nan 0.000 0.490 19 L N 4.576 125.906 121.223 0.177 0.000 2.261 19 L HA 0.366 4.705 4.340 -0.000 0.000 0.289 19 L C -0.026 176.853 176.870 0.016 0.000 1.059 19 L CA -0.398 54.478 54.840 0.061 0.000 0.816 19 L CB 0.311 42.359 42.059 -0.018 0.000 1.191 19 L HN 0.036 nan 8.230 nan 0.000 0.431 20 V N 2.239 122.188 119.914 0.059 0.000 2.487 20 V HA 0.650 4.770 4.120 -0.000 0.000 0.298 20 V C 0.649 176.766 176.094 0.037 0.000 1.028 20 V CA -0.881 61.457 62.300 0.064 0.000 0.860 20 V CB 1.730 33.642 31.823 0.149 0.000 0.991 20 V HN 0.798 nan 8.190 nan 0.000 0.427 21 G N 2.568 111.376 108.800 0.012 0.000 2.380 21 G HA2 0.460 4.420 3.960 -0.000 0.000 0.262 21 G HA3 0.460 4.420 3.960 -0.000 0.000 0.262 21 G C 0.755 175.686 174.900 0.052 0.000 1.243 21 G CA 0.294 45.408 45.100 0.024 0.000 0.865 21 G HN 1.086 nan 8.290 nan 0.000 0.513 22 A N 1.907 124.761 122.820 0.057 0.000 2.218 22 A HA 0.574 4.894 4.320 -0.000 0.000 0.209 22 A C 1.685 179.299 177.584 0.049 0.000 1.168 22 A CA 1.185 53.256 52.037 0.057 0.000 0.804 22 A CB -0.769 18.263 19.000 0.054 0.000 0.834 22 A HN 2.438 nan 8.150 nan 0.000 0.482 23 G N -0.241 108.590 108.800 0.050 0.000 2.750 23 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.228 23 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.228 23 G C -1.311 173.607 174.900 0.030 0.000 1.367 23 G CA -0.093 45.033 45.100 0.043 0.000 0.871 23 G HN 0.196 nan 8.290 nan 0.000 0.560 24 P HA 0.169 nan 4.420 nan 0.000 0.231 24 P C 1.298 178.570 177.300 -0.046 0.000 1.168 24 P CA 2.555 65.642 63.100 -0.022 0.000 0.779 24 P CB 0.389 32.045 31.700 -0.072 0.000 0.844 25 G N -0.660 108.106 108.800 -0.057 0.000 4.314 25 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.131 25 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.131 25 G C -0.674 174.202 174.900 -0.040 0.000 1.870 25 G CA -0.148 44.923 45.100 -0.047 0.000 0.933 25 G HN 0.248 nan 8.290 nan 0.000 0.294 26 D N 3.091 123.446 120.400 -0.075 0.000 2.662 26 D HA 0.181 4.820 4.640 -0.000 0.000 0.237 26 D C -0.803 175.512 176.300 0.025 0.000 1.154 26 D CA -0.849 53.144 54.000 -0.011 0.000 0.861 26 D CB 1.491 42.286 40.800 -0.007 0.000 1.146 26 D HN 0.089 nan 8.370 nan 0.000 0.518 27 P HA -0.032 nan 4.420 nan 0.000 0.221 27 P C 1.297 178.634 177.300 0.061 0.000 1.145 27 P CA 0.988 64.114 63.100 0.043 0.000 0.795 27 P CB 0.107 31.829 31.700 0.035 0.000 0.775 28 G N -0.612 108.237 108.800 0.082 0.000 2.498 28 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 28 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 28 G C 1.101 176.062 174.900 0.103 0.000 1.119 28 G CA 0.353 45.511 45.100 0.096 0.000 0.766 28 G HN 0.184 nan 8.290 nan 0.000 0.552 29 L N 0.067 121.349 121.223 0.098 0.000 2.585 29 L HA 0.381 4.721 4.340 -0.000 0.000 0.226 29 L C 0.810 177.728 176.870 0.080 0.000 1.113 29 L CA -0.648 54.250 54.840 0.096 0.000 0.876 29 L CB -0.654 41.449 42.059 0.073 0.000 1.072 29 L HN 0.026 nan 8.230 nan 0.000 0.468 30 L N 0.443 121.711 121.223 0.076 0.000 2.543 30 L HA 0.017 4.357 4.340 -0.000 0.000 0.285 30 L C 1.223 178.150 176.870 0.095 0.000 1.236 30 L CA 0.544 55.435 54.840 0.085 0.000 0.871 30 L CB -0.061 42.050 42.059 0.088 0.000 1.121 30 L HN 0.354 nan 8.230 nan 0.000 0.501 31 T N 0.011 114.628 114.554 0.105 0.000 2.899 31 T HA 0.322 4.672 4.350 -0.000 0.000 0.284 31 T C 1.441 176.221 174.700 0.133 0.000 1.004 31 T CA -0.910 61.252 62.100 0.103 0.000 1.043 31 T CB 0.847 69.780 68.868 0.107 0.000 1.013 31 T HN 0.267 nan 8.240 nan 0.000 0.518 32 L N 0.893 122.178 121.223 0.103 0.000 2.013 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 32 L C 2.769 179.719 176.870 0.134 0.000 1.073 32 L CA 1.860 56.798 54.840 0.162 0.000 0.753 32 L CB -1.649 40.458 42.059 0.080 0.000 0.890 32 L HN 0.778 nan 8.230 nan 0.000 0.432 33 H N -0.684 118.425 119.070 0.065 0.000 2.319 33 H HA -0.128 4.428 4.556 -0.000 0.000 0.297 33 H C 2.127 177.564 175.328 0.181 0.000 1.097 33 H CA 1.598 57.696 56.048 0.083 0.000 1.285 33 H CB -0.380 29.405 29.762 0.038 0.000 1.368 33 H HN 0.363 nan 8.280 nan 0.000 0.495 34 A N 0.875 123.868 122.820 0.288 0.000 1.858 34 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 34 A C 2.733 180.438 177.584 0.200 0.000 1.190 34 A CA 2.022 54.194 52.037 0.226 0.000 0.617 34 A CB -1.010 18.087 19.000 0.162 0.000 0.827 34 A HN 0.451 nan 8.150 nan 0.000 0.443 35 A N 0.133 123.081 122.820 0.214 0.000 1.908 35 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 35 A C 1.994 179.753 177.584 0.291 0.000 1.181 35 A CA 2.289 54.465 52.037 0.233 0.000 0.627 35 A CB -0.817 18.343 19.000 0.267 0.000 0.818 35 A HN 0.594 nan 8.150 nan 0.000 0.445 36 N N 0.155 119.041 118.700 0.309 0.000 2.069 36 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 36 N C 1.792 177.338 175.510 0.060 0.000 1.031 36 N CA 2.008 55.151 53.050 0.154 0.000 0.852 36 N CB -0.439 37.902 38.487 -0.243 0.000 1.018 36 N HN 0.388 nan 8.380 nan 0.000 0.423 37 A N 0.632 123.493 122.820 0.068 0.000 1.859 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 37 A C 2.054 179.598 177.584 -0.067 0.000 1.198 37 A CA 1.311 53.281 52.037 -0.112 0.000 0.629 37 A CB -1.069 17.963 19.000 0.054 0.000 0.830 37 A HN 0.317 nan 8.150 nan 0.000 0.446 38 L N 0.334 121.576 121.223 0.031 0.000 2.051 38 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 38 L C 2.685 179.565 176.870 0.017 0.000 1.076 38 L CA 2.521 57.380 54.840 0.031 0.000 0.758 38 L CB -1.037 41.059 42.059 0.061 0.000 0.890 38 L HN 0.703 nan 8.230 nan 0.000 0.433 39 R N -0.942 119.584 120.500 0.042 0.000 2.236 39 R HA -0.107 4.233 4.340 -0.000 0.000 0.208 39 R C 1.779 178.081 176.300 0.003 0.000 1.036 39 R CA 1.048 57.174 56.100 0.044 0.000 1.001 39 R CB -0.068 30.296 30.300 0.107 0.000 0.896 39 R HN 0.470 nan 8.270 nan 0.000 0.464 40 Q N 0.156 119.927 119.800 -0.048 0.000 2.396 40 Q HA 0.288 4.628 4.340 -0.000 0.000 0.220 40 Q C 0.223 176.155 176.000 -0.112 0.000 0.900 40 Q CA 0.204 55.950 55.803 -0.095 0.000 0.925 40 Q CB 0.894 29.528 28.738 -0.173 0.000 1.065 40 Q HN 0.360 nan 8.270 nan 0.000 0.535 41 A N 1.368 124.119 122.820 -0.114 0.000 2.531 41 A HA -0.075 4.245 4.320 -0.000 0.000 0.236 41 A C 0.231 177.779 177.584 -0.060 0.000 1.062 41 A CA 0.183 52.157 52.037 -0.105 0.000 0.760 41 A CB 0.203 19.157 19.000 -0.076 0.000 0.995 41 A HN 0.175 nan 8.150 nan 0.000 0.501 42 D N 0.172 120.537 120.400 -0.058 0.000 2.213 42 D HA 0.081 4.720 4.640 -0.000 0.000 0.205 42 D C 0.214 176.505 176.300 -0.014 0.000 0.961 42 D CA 1.365 55.346 54.000 -0.032 0.000 0.853 42 D CB 0.472 41.253 40.800 -0.031 0.000 0.967 42 D HN 0.295 nan 8.370 nan 0.000 0.496 43 V N 0.887 120.793 119.914 -0.014 0.000 2.851 43 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 43 V C -1.677 174.429 176.094 0.019 0.000 1.129 43 V CA -0.727 61.577 62.300 0.007 0.000 0.932 43 V CB 2.278 34.103 31.823 0.004 0.000 1.024 43 V HN -0.135 nan 8.190 nan 0.000 0.426 44 I N 6.900 127.503 120.570 0.055 0.000 2.390 44 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 44 I C -0.530 175.660 176.117 0.122 0.000 1.016 44 I CA -0.773 60.583 61.300 0.093 0.000 1.151 44 I CB 1.862 39.933 38.000 0.118 0.000 1.293 44 I HN 0.315 nan 8.210 nan 0.000 0.458 45 V N 6.751 126.702 119.914 0.062 0.000 2.368 45 V HA 0.277 4.397 4.120 -0.000 0.000 0.266 45 V C 0.157 176.264 176.094 0.021 0.000 1.045 45 V CA -0.367 61.925 62.300 -0.014 0.000 0.899 45 V CB 0.305 32.104 31.823 -0.039 0.000 1.006 45 V HN 0.671 nan 8.190 nan 0.000 0.470 46 H N 1.783 120.865 119.070 0.020 0.000 2.834 46 H HA 0.598 5.154 4.556 -0.000 0.000 0.369 46 H C -1.277 174.057 175.328 0.010 0.000 1.174 46 H CA -1.150 54.920 56.048 0.036 0.000 1.165 46 H CB 2.051 31.859 29.762 0.077 0.000 1.820 46 H HN 0.408 nan 8.280 nan 0.000 0.558 47 D N 0.123 120.641 120.400 0.197 0.000 2.358 47 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 47 D C 1.189 177.714 176.300 0.376 0.000 1.163 47 D CA 0.168 54.247 54.000 0.131 0.000 0.945 47 D CB 1.358 42.226 40.800 0.114 0.000 1.152 47 D HN 0.700 nan 8.370 nan 0.000 0.451 48 A N 1.122 124.178 122.820 0.394 0.000 1.930 48 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 48 A C 1.907 179.649 177.584 0.262 0.000 1.175 48 A CA 0.688 53.045 52.037 0.534 0.000 0.627 48 A CB -0.620 18.697 19.000 0.527 0.000 0.815 48 A HN 0.572 nan 8.150 nan 0.000 0.443 49 L N 0.643 121.977 121.223 0.185 0.000 2.962 49 L HA -0.000 4.340 4.340 -0.000 0.000 0.263 49 L C 0.104 177.042 176.870 0.114 0.000 1.152 49 L CA -0.232 54.682 54.840 0.123 0.000 0.954 49 L CB -0.538 41.581 42.059 0.100 0.000 1.213 49 L HN 0.205 nan 8.230 nan 0.000 0.422 50 V N -0.728 119.271 119.914 0.142 0.000 3.420 50 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 50 V C 0.003 176.121 176.094 0.040 0.000 1.201 50 V CA -0.832 61.519 62.300 0.086 0.000 0.995 50 V CB 2.073 33.948 31.823 0.087 0.000 1.244 50 V HN 0.271 nan 8.190 nan 0.000 0.466 51 N N 0.582 119.273 118.700 -0.016 0.000 3.112 51 N HA 0.094 4.834 4.740 -0.000 0.000 0.231 51 N C 0.510 175.993 175.510 -0.045 0.000 1.385 51 N CA 0.057 53.095 53.050 -0.020 0.000 0.790 51 N CB 1.205 39.689 38.487 -0.006 0.000 1.563 51 N HN 0.861 nan 8.380 nan 0.000 0.613 52 E N 1.982 122.147 120.200 -0.057 0.000 2.654 52 E HA -0.392 3.958 4.350 -0.000 0.000 0.247 52 E C 0.403 176.976 176.600 -0.046 0.000 0.985 52 E CA 2.787 59.151 56.400 -0.060 0.000 1.260 52 E CB -0.110 29.568 29.700 -0.037 0.000 1.214 52 E HN 0.603 nan 8.360 nan 0.000 0.499 53 D N 0.068 120.453 120.400 -0.024 0.000 2.248 53 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 53 D C 2.209 178.504 176.300 -0.008 0.000 1.011 53 D CA 2.014 56.008 54.000 -0.010 0.000 0.868 53 D CB -0.961 39.840 40.800 0.001 0.000 0.931 53 D HN 0.402 nan 8.370 nan 0.000 0.449 54 C N 1.076 120.371 119.300 -0.009 0.000 2.376 54 C HA -0.183 4.277 4.460 -0.000 0.000 0.275 54 C C 3.072 178.055 174.990 -0.010 0.000 1.200 54 C CA 0.480 59.497 59.018 -0.001 0.000 1.756 54 C CB -1.401 26.338 27.740 -0.002 0.000 2.050 54 C HN 0.383 nan 8.230 nan 0.000 0.460 55 L N 0.381 121.578 121.223 -0.042 0.000 2.265 55 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 55 L C 2.631 179.489 176.870 -0.020 0.000 1.117 55 L CA 1.112 55.923 54.840 -0.048 0.000 0.782 55 L CB -0.738 41.255 42.059 -0.110 0.000 0.914 55 L HN 0.363 nan 8.230 nan 0.000 0.441 56 K N 0.578 120.969 120.400 -0.016 0.000 2.442 56 K HA -0.092 4.228 4.320 -0.000 0.000 0.198 56 K C 1.863 178.464 176.600 0.001 0.000 1.044 56 K CA 0.919 57.202 56.287 -0.006 0.000 0.948 56 K CB -0.032 32.464 32.500 -0.006 0.000 0.762 56 K HN 0.394 nan 8.250 nan 0.000 0.472 57 L N 0.420 121.647 121.223 0.008 0.000 2.341 57 L HA 0.043 4.383 4.340 -0.000 0.000 0.214 57 L C 0.941 177.822 176.870 0.019 0.000 1.115 57 L CA -0.201 54.649 54.840 0.017 0.000 0.820 57 L CB -0.231 41.848 42.059 0.032 0.000 0.944 57 L HN -0.035 nan 8.230 nan 0.000 0.452 58 A N 1.352 124.180 122.820 0.015 0.000 2.561 58 A HA 0.103 4.423 4.320 -0.000 0.000 0.234 58 A C 0.447 178.037 177.584 0.010 0.000 1.055 58 A CA -0.199 51.846 52.037 0.013 0.000 0.756 58 A CB -0.031 18.977 19.000 0.014 0.000 0.986 58 A HN 0.464 nan 8.150 nan 0.000 0.505 59 R N 2.026 122.530 120.500 0.007 0.000 2.784 59 R HA 0.416 4.756 4.340 -0.000 0.000 0.266 59 R C -2.730 173.572 176.300 0.005 0.000 1.044 59 R CA -1.023 55.080 56.100 0.005 0.000 1.151 59 R CB -0.647 29.653 30.300 0.001 0.000 1.037 59 R HN 0.404 nan 8.270 nan 0.000 0.478 60 P HA 0.130 nan 4.420 nan 0.000 0.276 60 P C 0.316 177.619 177.300 0.004 0.000 1.230 60 P CA 0.504 63.607 63.100 0.004 0.000 0.776 60 P CB 1.137 32.839 31.700 0.003 0.000 0.888 61 G N 1.325 110.129 108.800 0.006 0.000 2.159 61 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.256 61 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.256 61 G C 0.426 175.330 174.900 0.006 0.000 0.977 61 G CA -0.000 45.103 45.100 0.006 0.000 0.652 61 G HN 0.862 nan 8.290 nan 0.000 0.531 62 A N -0.412 122.412 122.820 0.008 0.000 2.407 62 A HA 0.693 5.013 4.320 -0.000 0.000 0.248 62 A C 0.754 178.351 177.584 0.021 0.000 1.082 62 A CA 0.515 52.558 52.037 0.010 0.000 0.785 62 A CB 1.179 20.185 19.000 0.009 0.000 1.020 62 A HN 1.829 nan 8.150 nan 0.000 0.489 63 V N 3.688 123.616 119.914 0.024 0.000 2.539 63 V HA 0.658 4.777 4.120 -0.000 0.000 0.292 63 V C -0.492 175.640 176.094 0.063 0.000 1.045 63 V CA -0.685 61.638 62.300 0.037 0.000 0.945 63 V CB 0.964 32.803 31.823 0.028 0.000 0.993 63 V HN 0.653 nan 8.190 nan 0.000 0.464 64 L N 5.848 127.127 121.223 0.093 0.000 2.298 64 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 64 L C -0.072 176.891 176.870 0.155 0.000 1.013 64 L CA -0.312 54.633 54.840 0.175 0.000 0.824 64 L CB 1.393 43.577 42.059 0.208 0.000 1.221 64 L HN 0.660 nan 8.230 nan 0.000 0.418 65 E N 2.737 122.983 120.200 0.076 0.000 2.165 65 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 65 E C -1.418 175.007 176.600 -0.292 0.000 0.889 65 E CA -0.783 55.594 56.400 -0.038 0.000 0.756 65 E CB 2.533 32.206 29.700 -0.045 0.000 1.131 65 E HN 0.341 nan 8.360 nan 0.000 0.411 66 F N 2.950 122.674 119.950 -0.376 0.000 2.444 66 F HA 0.288 4.815 4.527 -0.000 0.000 0.360 66 F C 0.767 176.418 175.800 -0.249 0.000 1.106 66 F CA -0.249 57.473 58.000 -0.463 0.000 1.170 66 F CB 0.827 39.721 39.000 -0.176 0.000 1.113 66 F HN 0.568 nan 8.300 nan 0.000 0.521 67 A N 4.945 127.328 122.820 -0.728 0.000 2.067 67 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 67 A C 1.546 178.716 177.584 -0.690 0.000 1.156 67 A CA 0.914 52.630 52.037 -0.534 0.000 0.683 67 A CB -1.119 17.676 19.000 -0.342 0.000 0.808 67 A HN 0.849 nan 8.150 nan 0.000 0.455 68 G N 0.100 108.070 108.800 -1.384 0.000 2.582 68 G HA2 0.402 4.361 3.960 -0.000 0.000 0.232 68 G HA3 0.402 4.361 3.960 -0.000 0.000 0.232 68 G C -0.149 174.507 174.900 -0.406 0.000 1.458 68 G CA -0.264 44.300 45.100 -0.893 0.000 1.062 68 G HN 0.521 nan 8.290 nan 0.000 0.566 69 K N 0.475 120.876 120.400 0.002 0.000 2.284 69 K HA 0.414 4.734 4.320 -0.000 0.000 0.287 69 K C 0.185 176.984 176.600 0.331 0.000 1.081 69 K CA -0.503 55.881 56.287 0.161 0.000 0.910 69 K CB 0.987 33.550 32.500 0.105 0.000 1.088 69 K HN 0.554 nan 8.250 nan 0.000 0.478 70 R N 1.896 122.558 120.500 0.269 0.000 2.787 70 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 70 R C 0.196 176.551 176.300 0.092 0.000 0.993 70 R CA -0.349 55.862 56.100 0.185 0.000 0.993 70 R CB 1.240 31.653 30.300 0.188 0.000 1.155 70 R HN 0.746 nan 8.270 nan 0.000 0.486 71 G N 0.426 109.257 108.800 0.052 0.000 4.315 71 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 71 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 71 G C 0.380 175.298 174.900 0.030 0.000 1.649 71 G CA 0.287 45.407 45.100 0.034 0.000 1.108 71 G HN 0.974 nan 8.290 nan 0.000 0.667 72 G N -1.118 107.704 108.800 0.035 0.000 2.474 72 G HA2 0.611 4.571 3.960 -0.000 0.000 0.205 72 G HA3 0.611 4.571 3.960 -0.000 0.000 0.205 72 G C 1.253 176.179 174.900 0.043 0.000 1.934 72 G CA 1.970 47.089 45.100 0.032 0.000 0.713 72 G HN 1.728 nan 8.290 nan 0.000 0.773 73 K N 0.128 120.552 120.400 0.040 0.000 2.402 73 K HA 0.498 4.818 4.320 -0.000 0.000 0.204 73 K C -1.953 174.672 176.600 0.042 0.000 1.056 73 K CA -0.077 56.237 56.287 0.044 0.000 1.069 73 K CB -0.385 32.138 32.500 0.038 0.000 0.888 73 K HN 0.370 nan 8.250 nan 0.000 0.546 74 P HA 0.195 nan 4.420 nan 0.000 0.264 74 P C -0.545 176.772 177.300 0.029 0.000 1.537 74 P CA 0.143 63.262 63.100 0.032 0.000 1.189 74 P CB 0.255 31.972 31.700 0.029 0.000 1.687 75 S N 3.863 119.577 115.700 0.025 0.000 2.564 75 S HA 0.323 4.793 4.470 -0.000 0.000 0.278 75 S C -1.860 172.740 174.600 -0.000 0.000 1.333 75 S CA -0.681 57.527 58.200 0.013 0.000 1.048 75 S CB -0.266 62.944 63.200 0.017 0.000 0.900 75 S HN 0.291 nan 8.310 nan 0.000 0.505 76 P HA 0.372 nan 4.420 nan 0.000 0.285 76 P C -0.618 176.666 177.300 -0.026 0.000 1.259 76 P CA -0.691 62.392 63.100 -0.028 0.000 0.794 76 P CB 0.562 32.229 31.700 -0.055 0.000 0.940 77 K N 1.889 122.280 120.400 -0.016 0.000 2.180 77 K HA -0.002 4.318 4.320 -0.000 0.000 0.251 77 K C 1.422 178.008 176.600 -0.022 0.000 1.014 77 K CA -0.012 56.269 56.287 -0.010 0.000 0.913 77 K CB 0.455 32.955 32.500 -0.000 0.000 1.008 77 K HN 0.187 nan 8.250 nan 0.000 0.490 78 Q N 1.902 121.691 119.800 -0.018 0.000 2.112 78 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 78 Q C 1.766 177.750 176.000 -0.027 0.000 0.987 78 Q CA 2.092 57.880 55.803 -0.025 0.000 0.858 78 Q CB -0.251 28.478 28.738 -0.014 0.000 0.905 78 Q HN 0.633 nan 8.270 nan 0.000 0.420 79 R N 0.209 120.698 120.500 -0.017 0.000 2.105 79 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 79 R C 1.490 177.772 176.300 -0.030 0.000 1.135 79 R CA 1.960 58.051 56.100 -0.015 0.000 0.967 79 R CB -0.542 29.758 30.300 -0.001 0.000 0.861 79 R HN 0.344 nan 8.270 nan 0.000 0.442 80 D N -0.088 120.293 120.400 -0.032 0.000 2.117 80 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 80 D C 1.870 178.137 176.300 -0.055 0.000 0.987 80 D CA 1.513 55.489 54.000 -0.040 0.000 0.829 80 D CB -0.115 40.663 40.800 -0.035 0.000 0.961 80 D HN 0.314 nan 8.370 nan 0.000 0.460 81 I N 0.605 121.138 120.570 -0.061 0.000 2.286 81 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 81 I C 2.283 178.360 176.117 -0.067 0.000 1.115 81 I CA 0.742 61.998 61.300 -0.073 0.000 1.392 81 I CB -0.058 37.893 38.000 -0.082 0.000 1.065 81 I HN -0.113 nan 8.210 nan 0.000 0.418 82 S N 0.733 116.396 115.700 -0.062 0.000 2.371 82 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 82 S C 1.996 176.535 174.600 -0.103 0.000 1.029 82 S CA 1.025 59.184 58.200 -0.067 0.000 0.978 82 S CB -0.255 62.915 63.200 -0.050 0.000 0.833 82 S HN 0.336 nan 8.310 nan 0.000 0.466 83 L N 1.116 122.271 121.223 -0.113 0.000 2.083 83 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 83 L C 2.650 179.441 176.870 -0.131 0.000 1.083 83 L CA 1.304 56.043 54.840 -0.167 0.000 0.752 83 L CB -0.376 41.608 42.059 -0.125 0.000 0.899 83 L HN 0.272 nan 8.230 nan 0.000 0.433 84 R N 0.729 121.176 120.500 -0.088 0.000 2.092 84 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 84 R C 2.188 178.452 176.300 -0.060 0.000 1.119 84 R CA 1.261 57.321 56.100 -0.067 0.000 0.970 84 R CB -0.401 29.864 30.300 -0.059 0.000 0.864 84 R HN 0.230 nan 8.270 nan 0.000 0.440 85 L N 0.136 121.323 121.223 -0.061 0.000 2.012 85 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 85 L C 2.370 179.215 176.870 -0.042 0.000 1.073 85 L CA 1.306 56.121 54.840 -0.040 0.000 0.748 85 L CB -0.567 41.473 42.059 -0.032 0.000 0.891 85 L HN 0.109 nan 8.230 nan 0.000 0.431 86 V N 0.040 119.903 119.914 -0.084 0.000 2.407 86 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 86 V C 2.519 178.573 176.094 -0.066 0.000 1.055 86 V CA 2.086 64.329 62.300 -0.096 0.000 1.049 86 V CB -0.515 31.154 31.823 -0.255 0.000 0.662 86 V HN 0.557 nan 8.190 nan 0.000 0.455 87 E N 0.162 120.319 120.200 -0.071 0.000 2.072 87 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 87 E C 2.243 178.829 176.600 -0.024 0.000 0.985 87 E CA 1.245 57.618 56.400 -0.045 0.000 0.801 87 E CB -0.148 29.525 29.700 -0.046 0.000 0.750 87 E HN 0.577 nan 8.360 nan 0.000 0.452 88 L N 0.689 121.898 121.223 -0.023 0.000 2.042 88 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 88 L C 2.742 179.610 176.870 -0.004 0.000 1.076 88 L CA 1.330 56.162 54.840 -0.013 0.000 0.749 88 L CB -0.470 41.581 42.059 -0.013 0.000 0.893 88 L HN 0.238 nan 8.230 nan 0.000 0.432 89 A N -0.125 122.696 122.820 0.002 0.000 1.873 89 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 89 A C 2.368 179.962 177.584 0.018 0.000 1.186 89 A CA 1.184 53.231 52.037 0.018 0.000 0.616 89 A CB -0.460 18.562 19.000 0.037 0.000 0.823 89 A HN 0.280 nan 8.150 nan 0.000 0.442 90 R N -0.476 120.032 120.500 0.014 0.000 2.159 90 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 90 R C 1.994 178.301 176.300 0.011 0.000 1.131 90 R CA 1.090 57.199 56.100 0.016 0.000 0.982 90 R CB -0.367 29.942 30.300 0.014 0.000 0.868 90 R HN 0.504 nan 8.270 nan 0.000 0.453 91 A N -0.272 122.551 122.820 0.005 0.000 2.251 91 A HA 0.223 4.542 4.320 -0.000 0.000 0.209 91 A C 1.340 178.925 177.584 0.002 0.000 1.187 91 A CA 0.789 52.828 52.037 0.003 0.000 0.823 91 A CB 0.159 19.158 19.000 -0.001 0.000 0.846 91 A HN 0.436 nan 8.150 nan 0.000 0.486 92 G N -0.699 108.104 108.800 0.004 0.000 2.144 92 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 92 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 92 G C -0.105 174.792 174.900 -0.006 0.000 0.988 92 G CA -0.042 45.059 45.100 0.002 0.000 0.659 92 G HN 0.473 nan 8.290 nan 0.000 0.522 93 N N 0.417 119.112 118.700 -0.008 0.000 2.482 93 N HA 0.290 5.030 4.740 -0.000 0.000 0.260 93 N C 0.451 175.944 175.510 -0.030 0.000 1.236 93 N CA 0.002 53.041 53.050 -0.018 0.000 0.938 93 N CB 0.430 38.908 38.487 -0.016 0.000 1.128 93 N HN 0.354 nan 8.380 nan 0.000 0.448 94 R N 0.800 121.267 120.500 -0.055 0.000 2.242 94 R HA 0.288 4.628 4.340 -0.000 0.000 0.334 94 R C -0.584 175.658 176.300 -0.096 0.000 1.071 94 R CA -0.347 55.693 56.100 -0.101 0.000 0.922 94 R CB 0.458 30.669 30.300 -0.150 0.000 1.023 94 R HN 0.221 nan 8.270 nan 0.000 0.458 95 V N 5.404 125.274 119.914 -0.074 0.000 2.398 95 V HA 0.296 4.416 4.120 -0.000 0.000 0.286 95 V C -0.071 176.012 176.094 -0.019 0.000 1.026 95 V CA -0.739 61.543 62.300 -0.029 0.000 0.868 95 V CB 1.649 33.479 31.823 0.012 0.000 0.982 95 V HN 0.638 nan 8.190 nan 0.000 0.443 96 L N 5.367 126.586 121.223 -0.007 0.000 2.298 96 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 96 L C -0.000 176.910 176.870 0.067 0.000 1.013 96 L CA -0.762 54.102 54.840 0.039 0.000 0.824 96 L CB 1.391 43.458 42.059 0.013 0.000 1.221 96 L HN 0.712 nan 8.230 nan 0.000 0.418 97 R N 5.410 125.964 120.500 0.091 0.000 2.215 97 R HA 0.383 4.722 4.340 -0.000 0.000 0.337 97 R C -1.465 174.883 176.300 0.081 0.000 1.010 97 R CA -0.246 55.894 56.100 0.066 0.000 0.871 97 R CB 0.675 31.001 30.300 0.045 0.000 1.134 97 R HN 0.634 nan 8.270 nan 0.000 0.477 98 L N 5.757 127.036 121.223 0.094 0.000 2.261 98 L HA 0.380 4.719 4.340 -0.000 0.000 0.289 98 L C -0.583 176.343 176.870 0.093 0.000 1.059 98 L CA -0.372 54.530 54.840 0.104 0.000 0.816 98 L CB 0.677 42.815 42.059 0.133 0.000 1.191 98 L HN 0.731 nan 8.230 nan 0.000 0.431 99 K N 3.078 123.518 120.400 0.068 0.000 2.156 99 K HA 0.472 4.792 4.320 -0.000 0.000 0.254 99 K C 0.197 176.837 176.600 0.066 0.000 0.950 99 K CA -0.739 55.584 56.287 0.060 0.000 0.849 99 K CB 1.587 34.109 32.500 0.037 0.000 1.100 99 K HN 0.624 nan 8.250 nan 0.000 0.434 100 G N 0.862 109.707 108.800 0.075 0.000 2.353 100 G HA2 0.318 4.278 3.960 -0.000 0.000 0.239 100 G HA3 0.318 4.278 3.960 -0.000 0.000 0.239 100 G C 0.763 175.713 174.900 0.083 0.000 1.295 100 G CA 0.507 45.655 45.100 0.080 0.000 0.884 100 G HN 0.793 nan 8.290 nan 0.000 0.537 101 G N 2.411 111.259 108.800 0.081 0.000 2.565 101 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.295 101 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.295 101 G C 0.104 175.047 174.900 0.072 0.000 1.165 101 G CA 0.854 46.012 45.100 0.096 0.000 0.977 101 G HN 1.124 nan 8.290 nan 0.000 0.546 102 D N 1.080 121.524 120.400 0.073 0.000 2.256 102 D HA 0.654 5.294 4.640 -0.000 0.000 0.246 102 D C -1.033 175.265 176.300 -0.003 0.000 1.042 102 D CA -1.662 52.351 54.000 0.020 0.000 0.841 102 D CB 1.882 42.702 40.800 0.033 0.000 1.223 102 D HN 0.058 nan 8.370 nan 0.000 0.470 103 P HA -0.073 nan 4.420 nan 0.000 0.219 103 P C 0.547 177.908 177.300 0.102 0.000 1.146 103 P CA 1.146 64.196 63.100 -0.083 0.000 0.808 103 P CB 0.082 31.594 31.700 -0.313 0.000 0.779 104 F N -1.990 117.919 119.950 -0.069 0.000 2.695 104 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 104 F C 0.391 176.060 175.800 -0.217 0.000 1.091 104 F CA -0.475 57.452 58.000 -0.121 0.000 1.300 104 F CB 0.775 39.712 39.000 -0.106 0.000 1.071 104 F HN -0.399 nan 8.300 nan 0.000 0.578 105 V N 1.499 121.388 119.914 -0.042 0.000 2.304 105 V HA 0.099 4.219 4.120 -0.000 0.000 0.269 105 V C -0.098 175.812 176.094 -0.307 0.000 1.036 105 V CA -0.807 61.312 62.300 -0.302 0.000 0.840 105 V CB -0.652 31.072 31.823 -0.165 0.000 1.036 105 V HN 0.374 nan 8.190 nan 0.000 0.466 106 F N 2.638 122.499 119.950 -0.149 0.000 3.056 106 F HA -0.247 4.280 4.527 -0.000 0.000 0.266 106 F C 1.576 177.333 175.800 -0.072 0.000 0.957 106 F CA 0.798 58.717 58.000 -0.136 0.000 0.894 106 F CB -1.107 37.760 39.000 -0.222 0.000 0.832 106 F HN 0.590 nan 8.300 nan 0.000 0.745 107 G N 0.028 108.865 108.800 0.061 0.000 3.899 107 G HA2 0.339 4.298 3.960 -0.000 0.000 0.293 107 G HA3 0.339 4.298 3.960 -0.000 0.000 0.293 107 G C 0.649 175.582 174.900 0.056 0.000 1.054 107 G CA -0.168 44.972 45.100 0.067 0.000 0.846 107 G HN 0.422 nan 8.290 nan 0.000 0.525 108 R N -0.756 119.773 120.500 0.047 0.000 3.701 108 R HA -0.239 4.101 4.340 -0.000 0.000 0.276 108 R C 1.457 177.787 176.300 0.050 0.000 1.150 108 R CA 0.628 56.746 56.100 0.031 0.000 0.763 108 R CB -2.114 28.193 30.300 0.012 0.000 1.147 108 R HN 0.433 nan 8.270 nan 0.000 0.489 109 G N 0.737 109.616 108.800 0.131 0.000 2.402 109 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 109 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 109 G C 1.523 176.568 174.900 0.241 0.000 1.162 109 G CA 0.782 46.019 45.100 0.229 0.000 0.777 109 G HN 0.471 nan 8.290 nan 0.000 0.539 110 G N 0.828 109.668 108.800 0.066 0.000 2.491 110 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 110 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 110 G C 1.587 176.428 174.900 -0.099 0.000 1.180 110 G CA 1.223 46.225 45.100 -0.163 0.000 0.774 110 G HN 0.522 nan 8.290 nan 0.000 0.562 111 E N 0.383 120.545 120.200 -0.064 0.000 2.058 111 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 111 E C 2.482 179.047 176.600 -0.058 0.000 0.997 111 E CA 1.269 57.637 56.400 -0.052 0.000 0.801 111 E CB -0.156 29.526 29.700 -0.030 0.000 0.746 111 E HN 0.597 nan 8.360 nan 0.000 0.450 112 E N 0.584 120.754 120.200 -0.051 0.000 2.038 112 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 112 E C 2.169 178.675 176.600 -0.156 0.000 1.000 112 E CA 1.035 57.392 56.400 -0.073 0.000 0.803 112 E CB -0.218 29.452 29.700 -0.050 0.000 0.750 112 E HN 0.245 nan 8.360 nan 0.000 0.448 113 A N 1.155 123.826 122.820 -0.249 0.000 1.908 113 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 113 A C 2.153 179.493 177.584 -0.407 0.000 1.181 113 A CA 1.198 52.871 52.037 -0.607 0.000 0.627 113 A CB -0.558 18.026 19.000 -0.694 0.000 0.818 113 A HN 0.134 nan 8.150 nan 0.000 0.445 114 L N -0.212 120.891 121.223 -0.200 0.000 2.046 114 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 114 L C 2.703 179.548 176.870 -0.043 0.000 1.077 114 L CA 2.515 57.296 54.840 -0.099 0.000 0.747 114 L CB -1.277 40.739 42.059 -0.071 0.000 0.896 114 L HN 0.423 nan 8.230 nan 0.000 0.432 115 T N -0.703 113.836 114.554 -0.025 0.000 2.708 115 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 115 T C 1.879 176.666 174.700 0.145 0.000 1.037 115 T CA 0.962 63.111 62.100 0.082 0.000 1.146 115 T CB -0.214 68.681 68.868 0.044 0.000 0.865 115 T HN 0.038 nan 8.240 nan 0.000 0.435 116 L N 1.088 122.311 121.223 0.001 0.000 1.990 116 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 116 L C 2.700 179.639 176.870 0.115 0.000 1.072 116 L CA 1.388 56.247 54.840 0.032 0.000 0.755 116 L CB -1.564 40.445 42.059 -0.084 0.000 0.889 116 L HN 0.152 nan 8.230 nan 0.000 0.432 117 V N -0.318 119.640 119.914 0.074 0.000 2.255 117 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 117 V C 2.578 178.713 176.094 0.068 0.000 1.051 117 V CA 1.869 64.244 62.300 0.125 0.000 1.018 117 V CB -0.618 31.280 31.823 0.125 0.000 0.641 117 V HN 0.580 nan 8.190 nan 0.000 0.445 118 E N -0.378 119.833 120.200 0.019 0.000 2.147 118 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 118 E C 1.629 178.105 176.600 -0.206 0.000 1.005 118 E CA 1.744 58.078 56.400 -0.110 0.000 0.810 118 E CB -0.126 29.474 29.700 -0.166 0.000 0.736 118 E HN 0.772 nan 8.360 nan 0.000 0.460 119 H N -0.480 118.601 119.070 0.019 0.000 2.505 119 H HA 0.040 4.596 4.556 -0.000 0.000 0.289 119 H C 0.397 175.745 175.328 0.034 0.000 1.052 119 H CA 0.706 56.766 56.048 0.021 0.000 1.156 119 H CB 0.616 30.387 29.762 0.014 0.000 1.507 119 H HN 0.298 nan 8.280 nan 0.000 0.548 120 Q N 0.479 120.351 119.800 0.120 0.000 2.502 120 Q HA -0.157 4.183 4.340 -0.000 0.000 0.273 120 Q C -1.526 174.544 176.000 0.117 0.000 1.127 120 Q CA 0.298 56.160 55.803 0.098 0.000 0.952 120 Q CB -2.199 26.579 28.738 0.066 0.000 1.333 120 Q HN 0.227 nan 8.270 nan 0.000 0.494 121 V N 3.190 123.195 119.914 0.152 0.000 2.370 121 V HA 0.506 4.626 4.120 -0.000 0.000 0.279 121 V C -1.591 174.636 176.094 0.222 0.000 1.029 121 V CA -0.972 61.421 62.300 0.155 0.000 0.870 121 V CB 1.430 33.334 31.823 0.135 0.000 0.984 121 V HN 0.268 nan 8.190 nan 0.000 0.451 122 P HA 0.380 nan 4.420 nan 0.000 0.272 122 P C -1.012 176.446 177.300 0.264 0.000 1.223 122 P CA 0.009 63.202 63.100 0.155 0.000 0.784 122 P CB 0.709 32.446 31.700 0.063 0.000 0.923 123 F N -1.252 118.727 119.950 0.049 0.000 2.662 123 F HA 0.754 5.281 4.527 -0.000 0.000 0.312 123 F C -0.844 174.907 175.800 -0.082 0.000 1.113 123 F CA -1.464 56.563 58.000 0.044 0.000 0.951 123 F CB 1.775 40.800 39.000 0.042 0.000 1.344 123 F HN 0.290 nan 8.300 nan 0.000 0.462 124 R N 2.229 122.638 120.500 -0.152 0.000 2.803 124 R HA 0.709 5.049 4.340 -0.000 0.000 0.276 124 R C -1.784 174.380 176.300 -0.227 0.000 0.978 124 R CA -0.815 54.991 56.100 -0.491 0.000 0.939 124 R CB 1.785 31.376 30.300 -1.181 0.000 1.179 124 R HN 0.764 nan 8.270 nan 0.000 0.472 125 I N 3.894 124.318 120.570 -0.243 0.000 2.377 125 I HA 0.302 4.471 4.170 -0.000 0.000 0.293 125 I C -0.467 175.446 176.117 -0.341 0.000 0.987 125 I CA -0.802 60.345 61.300 -0.255 0.000 1.185 125 I CB 1.717 39.538 38.000 -0.299 0.000 1.341 125 I HN 0.376 nan 8.210 nan 0.000 0.455 126 V N 8.372 128.120 119.914 -0.275 0.000 2.304 126 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 126 V C -2.170 173.841 176.094 -0.139 0.000 1.018 126 V CA -1.750 60.430 62.300 -0.200 0.000 0.814 126 V CB 1.482 33.246 31.823 -0.098 0.000 1.021 126 V HN 0.581 nan 8.190 nan 0.000 0.440 127 P HA 0.148 nan 4.420 nan 0.000 0.266 127 P C 0.315 177.602 177.300 -0.022 0.000 1.180 127 P CA 0.732 63.779 63.100 -0.089 0.000 0.765 127 P CB 0.600 32.272 31.700 -0.047 0.000 0.806 128 G N 1.712 110.508 108.800 -0.006 0.000 2.658 128 G HA2 0.548 4.508 3.960 -0.000 0.000 0.292 128 G HA3 0.548 4.508 3.960 -0.000 0.000 0.292 128 G C -1.073 173.861 174.900 0.057 0.000 1.320 128 G CA -0.619 44.501 45.100 0.034 0.000 0.933 128 G HN 0.325 nan 8.290 nan 0.000 0.476 129 I N 1.148 121.762 120.570 0.072 0.000 2.618 129 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 129 I C 1.071 177.255 176.117 0.112 0.000 1.146 129 I CA 0.238 61.594 61.300 0.093 0.000 1.425 129 I CB 0.852 38.905 38.000 0.088 0.000 1.383 129 I HN 0.305 nan 8.210 nan 0.000 0.562 130 T N 4.768 119.417 114.554 0.159 0.000 2.909 130 T HA 0.475 4.824 4.350 -0.000 0.000 0.286 130 T C 1.215 176.045 174.700 0.217 0.000 1.002 130 T CA -0.049 62.189 62.100 0.230 0.000 1.074 130 T CB 1.319 70.382 68.868 0.326 0.000 0.984 130 T HN 0.705 nan 8.240 nan 0.000 0.495 131 A N 3.651 126.604 122.820 0.223 0.000 1.908 131 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 131 A C 2.323 179.887 177.584 -0.034 0.000 1.181 131 A CA 2.052 54.129 52.037 0.065 0.000 0.627 131 A CB -1.269 17.743 19.000 0.020 0.000 0.818 131 A HN 0.977 nan 8.150 nan 0.000 0.445 132 G N -0.965 107.809 108.800 -0.044 0.000 2.509 132 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 132 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 132 G C 1.314 176.206 174.900 -0.013 0.000 1.124 132 G CA 1.154 46.097 45.100 -0.262 0.000 0.776 132 G HN 0.518 nan 8.290 nan 0.000 0.547 133 I N -0.538 120.153 120.570 0.201 0.000 3.345 133 I HA 0.211 4.381 4.170 -0.000 0.000 0.258 133 I C 2.874 179.101 176.117 0.182 0.000 1.134 133 I CA 0.673 62.113 61.300 0.232 0.000 1.457 133 I CB -0.272 37.907 38.000 0.298 0.000 1.425 133 I HN 0.071 nan 8.210 nan 0.000 0.461 134 G N 0.732 109.640 108.800 0.179 0.000 2.394 134 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 134 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 134 G C 1.700 176.717 174.900 0.196 0.000 1.176 134 G CA 0.843 46.063 45.100 0.200 0.000 0.786 134 G HN 0.457 nan 8.290 nan 0.000 0.533 135 G N 1.167 110.012 108.800 0.075 0.000 2.513 135 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 135 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 135 G C 1.804 176.755 174.900 0.084 0.000 1.160 135 G CA 0.949 46.059 45.100 0.018 0.000 0.767 135 G HN 0.419 nan 8.290 nan 0.000 0.571 136 L N 0.626 121.889 121.223 0.067 0.000 2.141 136 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 136 L C 3.424 180.381 176.870 0.146 0.000 1.094 136 L CA 0.766 55.643 54.840 0.062 0.000 0.763 136 L CB -0.450 41.615 42.059 0.010 0.000 0.908 136 L HN 0.315 nan 8.230 nan 0.000 0.437 137 A N -0.397 122.561 122.820 0.230 0.000 1.948 137 A HA -0.264 4.055 4.320 -0.000 0.000 0.220 137 A C 1.944 179.794 177.584 0.443 0.000 1.177 137 A CA 1.678 53.913 52.037 0.332 0.000 0.636 137 A CB -0.871 18.343 19.000 0.356 0.000 0.815 137 A HN 0.408 nan 8.150 nan 0.000 0.449 138 Y N -0.844 119.558 120.300 0.169 0.000 2.616 138 Y HA 0.203 4.753 4.550 -0.000 0.000 0.296 138 Y C 2.286 178.043 175.900 -0.238 0.000 1.154 138 Y CA 0.266 58.350 58.100 -0.025 0.000 1.325 138 Y CB -0.173 38.264 38.460 -0.037 0.000 1.007 138 Y HN 0.341 nan 8.280 nan 0.000 0.542 139 A N -1.274 121.562 122.820 0.027 0.000 2.390 139 A HA 0.501 4.821 4.320 -0.000 0.000 0.232 139 A C 1.829 179.387 177.584 -0.045 0.000 1.233 139 A CA 0.479 52.486 52.037 -0.049 0.000 0.907 139 A CB -0.564 18.430 19.000 -0.009 0.000 0.967 139 A HN 0.425 nan 8.150 nan 0.000 0.512 140 G N -0.297 108.511 108.800 0.013 0.000 2.147 140 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 140 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 140 G C -0.046 174.894 174.900 0.066 0.000 1.005 140 G CA 0.424 45.573 45.100 0.082 0.000 0.713 140 G HN 0.522 nan 8.290 nan 0.000 0.515 141 I N 1.693 122.303 120.570 0.066 0.000 2.359 141 I HA 0.312 4.482 4.170 -0.000 0.000 0.284 141 I C -2.174 173.983 176.117 0.065 0.000 1.018 141 I CA -2.449 58.875 61.300 0.040 0.000 1.173 141 I CB 1.938 39.946 38.000 0.014 0.000 1.326 141 I HN -0.137 nan 8.210 nan 0.000 0.462 142 P HA 0.083 nan 4.420 nan 0.000 0.279 142 P C 0.668 178.022 177.300 0.089 0.000 1.239 142 P CA -0.207 62.945 63.100 0.087 0.000 0.789 142 P CB 1.638 33.391 31.700 0.087 0.000 0.933 143 V N 1.878 121.863 119.914 0.118 0.000 3.217 143 V HA -0.001 4.119 4.120 -0.000 0.000 0.264 143 V C 0.603 176.783 176.094 0.143 0.000 1.135 143 V CA 1.770 64.154 62.300 0.141 0.000 1.142 143 V CB -0.302 31.648 31.823 0.212 0.000 0.754 143 V HN 0.629 nan 8.190 nan 0.000 0.484 144 T N -0.602 114.030 114.554 0.129 0.000 2.956 144 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 144 T C -1.591 173.203 174.700 0.156 0.000 1.151 144 T CA -0.359 61.805 62.100 0.107 0.000 1.024 144 T CB 1.391 70.301 68.868 0.071 0.000 1.140 144 T HN 0.337 nan 8.240 nan 0.000 0.473 145 H N 2.997 122.057 119.070 -0.017 0.000 3.184 145 H HA 0.193 4.749 4.556 -0.000 0.000 0.317 145 H C 0.838 176.133 175.328 -0.054 0.000 1.065 145 H CA -0.456 55.578 56.048 -0.023 0.000 1.462 145 H CB 1.203 30.970 29.762 0.007 0.000 2.037 145 H HN 0.717 nan 8.280 nan 0.000 0.431 146 R N 2.971 123.237 120.500 -0.390 0.000 2.200 146 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 146 R C 0.099 176.327 176.300 -0.120 0.000 1.127 146 R CA 1.708 57.620 56.100 -0.313 0.000 0.989 146 R CB 0.082 30.212 30.300 -0.283 0.000 0.869 146 R HN 0.553 nan 8.270 nan 0.000 0.459 147 E N 0.134 120.265 120.200 -0.114 0.000 2.481 147 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 147 E C 1.278 177.952 176.600 0.123 0.000 1.047 147 E CA 0.400 56.828 56.400 0.048 0.000 0.867 147 E CB 0.561 30.312 29.700 0.086 0.000 0.858 147 E HN 0.181 nan 8.360 nan 0.000 0.513 148 V N 0.152 120.150 119.914 0.140 0.000 3.013 148 V HA 0.120 4.240 4.120 -0.000 0.000 0.238 148 V C -0.015 176.157 176.094 0.130 0.000 1.161 148 V CA 0.713 63.098 62.300 0.143 0.000 1.170 148 V CB 0.124 32.045 31.823 0.163 0.000 0.917 148 V HN 0.330 nan 8.190 nan 0.000 0.478 149 N N -2.110 116.659 118.700 0.114 0.000 2.636 149 N HA 0.325 5.065 4.740 -0.000 0.000 0.261 149 N C -0.666 174.880 175.510 0.061 0.000 1.195 149 N CA -0.590 52.539 53.050 0.131 0.000 0.902 149 N CB 1.323 39.874 38.487 0.108 0.000 1.627 149 N HN 0.017 nan 8.380 nan 0.000 0.491 150 H N -0.287 118.808 119.070 0.041 0.000 2.893 150 H HA 0.620 5.176 4.556 -0.000 0.000 0.270 150 H C -0.683 174.665 175.328 0.033 0.000 1.095 150 H CA 0.347 56.413 56.048 0.029 0.000 1.186 150 H CB 1.072 30.845 29.762 0.018 0.000 1.562 150 H HN 0.740 nan 8.280 nan 0.000 0.536 151 A N 0.512 123.410 122.820 0.130 0.000 2.486 151 A HA 0.667 4.987 4.320 -0.000 0.000 0.300 151 A C -1.403 176.245 177.584 0.106 0.000 1.048 151 A CA -0.640 51.456 52.037 0.097 0.000 0.696 151 A CB 1.369 20.422 19.000 0.090 0.000 1.278 151 A HN 0.015 nan 8.150 nan 0.000 0.405 152 V N 0.413 120.395 119.914 0.113 0.000 2.656 152 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 152 V C -0.099 176.119 176.094 0.208 0.000 1.051 152 V CA -0.582 61.831 62.300 0.188 0.000 0.893 152 V CB 1.773 33.770 31.823 0.290 0.000 0.999 152 V HN 0.850 nan 8.190 nan 0.000 0.426 153 T N 4.548 119.261 114.554 0.264 0.000 2.771 153 T HA 0.639 4.989 4.350 -0.000 0.000 0.281 153 T C -0.607 174.409 174.700 0.527 0.000 0.982 153 T CA 0.004 62.278 62.100 0.289 0.000 0.978 153 T CB 0.499 69.467 68.868 0.166 0.000 0.930 153 T HN 0.417 nan 8.240 nan 0.000 0.447 154 F N 4.403 124.459 119.950 0.178 0.000 2.422 154 F HA 0.675 5.201 4.527 -0.000 0.000 0.333 154 F C 0.333 176.335 175.800 0.336 0.000 1.095 154 F CA -1.198 56.993 58.000 0.318 0.000 1.038 154 F CB 1.258 40.501 39.000 0.404 0.000 1.156 154 F HN 0.215 nan 8.300 nan 0.000 0.483 155 L N 0.256 121.723 121.223 0.407 0.000 2.409 155 L HA 0.696 5.036 4.340 -0.000 0.000 0.255 155 L C -1.296 175.354 176.870 -0.367 0.000 1.027 155 L CA -0.705 54.191 54.840 0.094 0.000 0.834 155 L CB 1.946 44.004 42.059 -0.001 0.000 1.426 155 L HN 0.484 nan 8.230 nan 0.000 0.411 156 T N -0.325 113.852 114.554 -0.628 0.000 2.795 156 T HA 0.491 4.841 4.350 -0.000 0.000 0.282 156 T C 0.898 175.582 174.700 -0.026 0.000 0.980 156 T CA 0.037 61.869 62.100 -0.446 0.000 1.012 156 T CB 1.514 70.129 68.868 -0.422 0.000 0.936 156 T HN 0.883 nan 8.240 nan 0.000 0.457 157 G N -0.153 108.712 108.800 0.109 0.000 3.042 157 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.212 157 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.212 157 G C 1.092 176.156 174.900 0.273 0.000 1.166 157 G CA -0.118 45.130 45.100 0.248 0.000 0.767 157 G HN 0.875 nan 8.290 nan 0.000 0.546 158 H N 1.178 120.316 119.070 0.112 0.000 2.289 158 H HA -0.095 4.461 4.556 -0.000 0.000 0.294 158 H C 0.582 176.014 175.328 0.174 0.000 1.095 158 H CA 1.743 57.878 56.048 0.146 0.000 1.256 158 H CB 0.306 30.108 29.762 0.067 0.000 1.359 158 H HN 0.183 nan 8.280 nan 0.000 0.487 159 D N -0.310 120.088 120.400 -0.003 0.000 2.895 159 D HA 0.156 4.796 4.640 -0.000 0.000 0.258 159 D C -0.373 175.856 176.300 -0.118 0.000 1.311 159 D CA 0.097 54.021 54.000 -0.127 0.000 0.843 159 D CB 0.269 41.049 40.800 -0.034 0.000 1.055 159 D HN 0.162 nan 8.370 nan 0.000 0.486 160 S N -0.280 115.300 115.700 -0.200 0.000 2.383 160 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 160 S C 1.663 175.995 174.600 -0.446 0.000 1.261 160 S CA -0.406 57.719 58.200 -0.124 0.000 1.262 160 S CB 0.635 63.925 63.200 0.151 0.000 0.992 160 S HN 0.272 nan 8.310 nan 0.000 0.491 161 S N 1.294 116.594 115.700 -0.666 0.000 2.406 161 S HA 0.370 4.840 4.470 -0.000 0.000 0.228 161 S C 1.230 175.698 174.600 -0.220 0.000 1.020 161 S CA 0.631 58.448 58.200 -0.639 0.000 0.965 161 S CB -0.266 62.673 63.200 -0.436 0.000 0.798 161 S HN 1.034 nan 8.310 nan 0.000 0.488 165 P HA 0.276 nan 4.420 nan 0.000 0.265 165 P C -0.713 176.596 177.300 0.015 0.000 1.167 165 P CA 0.798 63.903 63.100 0.010 0.000 0.760 165 P CB 0.352 32.061 31.700 0.014 0.000 0.783 166 D N -0.096 120.328 120.400 0.039 0.000 2.583 166 D HA 0.459 5.098 4.640 -0.000 0.000 0.248 166 D C -0.085 176.242 176.300 0.045 0.000 1.209 166 D CA -0.403 53.619 54.000 0.037 0.000 0.848 166 D CB 1.277 42.099 40.800 0.035 0.000 1.431 166 D HN 0.167 nan 8.370 nan 0.000 0.436 167 R N 0.978 121.487 120.500 0.016 0.000 2.575 167 R HA 0.547 4.887 4.340 -0.000 0.000 0.281 167 R C -0.129 176.134 176.300 -0.061 0.000 1.272 167 R CA -0.344 55.751 56.100 -0.008 0.000 1.417 167 R CB -0.662 29.632 30.300 -0.009 0.000 1.121 167 R HN 0.415 nan 8.270 nan 0.000 0.583 168 I N 1.265 121.766 120.570 -0.114 0.000 2.392 168 I HA 0.249 4.419 4.170 -0.000 0.000 0.295 168 I C -0.051 175.906 176.117 -0.266 0.000 0.985 168 I CA -1.044 60.052 61.300 -0.340 0.000 1.221 168 I CB 2.174 39.710 38.000 -0.773 0.000 1.366 168 I HN 0.516 nan 8.210 nan 0.000 0.467 169 N N 5.411 123.970 118.700 -0.235 0.000 2.767 169 N HA 0.102 4.842 4.740 -0.000 0.000 0.238 169 N C 0.354 175.806 175.510 -0.098 0.000 1.083 169 N CA -0.256 52.739 53.050 -0.092 0.000 0.964 169 N CB 0.193 38.646 38.487 -0.056 0.000 1.252 169 N HN 0.470 nan 8.380 nan 0.000 0.512 170 W N 1.254 122.563 121.300 0.014 0.000 2.387 170 W HA -0.175 4.484 4.660 -0.000 0.000 0.272 170 W C 2.197 178.727 176.519 0.018 0.000 1.224 170 W CA 0.636 57.991 57.345 0.016 0.000 1.210 170 W CB 0.112 29.578 29.460 0.010 0.000 1.125 170 W HN 0.618 nan 8.180 nan 0.000 0.572 171 Q N 0.155 120.064 119.800 0.182 0.000 2.062 171 Q HA -0.020 4.319 4.340 -0.000 0.000 0.196 171 Q C 2.429 178.475 176.000 0.076 0.000 0.967 171 Q CA 2.172 58.048 55.803 0.121 0.000 0.832 171 Q CB -0.945 27.846 28.738 0.089 0.000 0.899 171 Q HN 0.125 nan 8.270 nan 0.000 0.442 172 G N 0.967 109.791 108.800 0.041 0.000 2.469 172 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 172 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 172 G C 1.436 176.345 174.900 0.016 0.000 1.150 172 G CA 1.101 46.210 45.100 0.016 0.000 0.763 172 G HN 0.413 nan 8.290 nan 0.000 0.561 173 I N 1.287 121.855 120.570 -0.003 0.000 2.286 173 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 173 I C 3.208 179.373 176.117 0.081 0.000 1.115 173 I CA 1.079 62.379 61.300 -0.000 0.000 1.392 173 I CB -0.068 37.853 38.000 -0.132 0.000 1.065 173 I HN 0.239 nan 8.210 nan 0.000 0.418 174 A N -0.237 122.657 122.820 0.124 0.000 1.902 174 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 174 A C 2.417 180.051 177.584 0.082 0.000 1.181 174 A CA 2.349 54.459 52.037 0.121 0.000 0.623 174 A CB -0.740 18.337 19.000 0.128 0.000 0.818 174 A HN 0.456 nan 8.150 nan 0.000 0.443 175 S N -0.376 115.363 115.700 0.065 0.000 2.446 175 S HA 0.097 4.566 4.470 -0.000 0.000 0.225 175 S C 2.009 176.638 174.600 0.047 0.000 1.016 175 S CA 0.595 58.825 58.200 0.051 0.000 0.943 175 S CB -0.515 62.709 63.200 0.040 0.000 0.786 175 S HN 0.719 nan 8.310 nan 0.000 0.508 176 G N 1.752 110.580 108.800 0.046 0.000 2.446 176 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.217 176 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.217 176 G C 0.381 175.315 174.900 0.056 0.000 1.168 176 G CA 0.730 45.856 45.100 0.043 0.000 0.771 176 G HN 0.540 nan 8.290 nan 0.000 0.551 177 S N 0.007 115.749 115.700 0.070 0.000 2.549 177 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 177 S C -2.005 172.646 174.600 0.085 0.000 1.109 177 S CA -1.009 57.242 58.200 0.084 0.000 0.905 177 S CB 2.809 66.069 63.200 0.101 0.000 1.081 177 S HN -0.020 nan 8.310 nan 0.000 0.477 178 P HA -0.006 nan 4.420 nan 0.000 0.216 178 P C 0.045 177.393 177.300 0.080 0.000 1.153 178 P CA 0.775 63.924 63.100 0.080 0.000 0.848 178 P CB 0.010 31.762 31.700 0.086 0.000 0.787 179 V N 2.021 121.989 119.914 0.091 0.000 2.439 179 V HA 0.199 4.319 4.120 -0.000 0.000 0.282 179 V C 0.389 176.545 176.094 0.103 0.000 1.039 179 V CA -0.446 61.907 62.300 0.087 0.000 0.913 179 V CB 1.327 33.206 31.823 0.092 0.000 0.983 179 V HN -0.067 nan 8.190 nan 0.000 0.460 180 I N 5.079 125.695 120.570 0.076 0.000 2.509 180 I HA 0.525 4.695 4.170 -0.000 0.000 0.293 180 I C -0.400 175.726 176.117 0.015 0.000 1.020 180 I CA -0.704 60.649 61.300 0.088 0.000 1.088 180 I CB 1.847 39.910 38.000 0.106 0.000 1.267 180 I HN 0.231 nan 8.210 nan 0.000 0.430 181 V N 6.643 126.549 119.914 -0.012 0.000 2.444 181 V HA 0.500 4.620 4.120 -0.000 0.000 0.294 181 V C -0.009 175.992 176.094 -0.155 0.000 1.022 181 V CA -0.479 61.691 62.300 -0.218 0.000 0.850 181 V CB 1.881 33.350 31.823 -0.590 0.000 0.992 181 V HN 0.616 nan 8.190 nan 0.000 0.426 182 M N 5.226 124.714 119.600 -0.186 0.000 2.243 182 M HA 0.565 5.044 4.480 -0.000 0.000 0.324 182 M C -1.469 174.731 176.300 -0.166 0.000 1.031 182 M CA -0.512 54.747 55.300 -0.068 0.000 0.949 182 M CB 2.054 34.648 32.600 -0.010 0.000 1.615 182 M HN 0.475 nan 8.290 nan 0.000 0.430 183 Y N 2.048 122.269 120.300 -0.132 0.000 2.352 183 Y HA 0.430 4.980 4.550 -0.000 0.000 0.326 183 Y C 0.827 176.669 175.900 -0.097 0.000 1.166 183 Y CA -0.365 57.668 58.100 -0.113 0.000 1.182 183 Y CB 1.312 39.686 38.460 -0.143 0.000 1.216 183 Y HN 0.724 nan 8.280 nan 0.000 0.474 184 M N 1.093 120.757 119.600 0.108 0.000 2.175 184 M HA -0.292 4.188 4.480 -0.000 0.000 0.192 184 M C 0.093 176.469 176.300 0.127 0.000 0.473 184 M CA 0.981 56.346 55.300 0.108 0.000 0.414 184 M CB -1.363 31.302 32.600 0.109 0.000 1.069 184 M HN 0.701 nan 8.290 nan 0.000 0.933 185 A N -0.953 121.922 122.820 0.091 0.000 2.538 185 A HA 0.360 4.680 4.320 -0.000 0.000 0.269 185 A C 1.579 179.224 177.584 0.102 0.000 1.231 185 A CA -0.345 51.754 52.037 0.105 0.000 0.948 185 A CB 0.248 19.288 19.000 0.067 0.000 1.110 185 A HN 0.526 nan 8.150 nan 0.000 0.529 186 M N -0.117 119.536 119.600 0.088 0.000 2.134 186 M HA 0.003 4.483 4.480 -0.000 0.000 0.262 186 M C 2.015 178.320 176.300 0.008 0.000 1.076 186 M CA 1.452 56.810 55.300 0.098 0.000 1.143 186 M CB -0.963 31.684 32.600 0.080 0.000 1.346 186 M HN 0.524 nan 8.290 nan 0.000 0.421 187 K N -0.349 119.990 120.400 -0.102 0.000 2.209 187 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 187 K C 0.770 177.187 176.600 -0.305 0.000 1.048 187 K CA 1.098 57.231 56.287 -0.256 0.000 0.940 187 K CB 0.106 32.359 32.500 -0.411 0.000 0.729 187 K HN 0.423 nan 8.250 nan 0.000 0.451 188 H N -0.347 118.735 119.070 0.020 0.000 2.486 188 H HA 0.055 4.611 4.556 -0.000 0.000 0.284 188 H C 1.209 176.522 175.328 -0.025 0.000 1.103 188 H CA -0.209 55.833 56.048 -0.010 0.000 1.089 188 H CB 0.359 30.112 29.762 -0.015 0.000 1.603 188 H HN 0.139 nan 8.280 nan 0.000 0.557 189 I N 1.322 121.942 120.570 0.084 0.000 2.151 189 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 189 I C 2.462 178.589 176.117 0.017 0.000 1.080 189 I CA 1.584 62.928 61.300 0.073 0.000 1.339 189 I CB -0.440 37.659 38.000 0.166 0.000 1.039 189 I HN 0.319 nan 8.210 nan 0.000 0.409 190 G N -0.174 108.634 108.800 0.013 0.000 2.553 190 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 190 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 190 G C 1.739 176.600 174.900 -0.065 0.000 1.195 190 G CA 1.123 46.213 45.100 -0.017 0.000 0.779 190 G HN 0.630 nan 8.290 nan 0.000 0.577 191 A N 0.399 123.176 122.820 -0.071 0.000 1.898 191 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 191 A C 2.455 179.857 177.584 -0.304 0.000 1.181 191 A CA 1.378 53.326 52.037 -0.149 0.000 0.620 191 A CB -0.346 18.577 19.000 -0.128 0.000 0.819 191 A HN 0.393 nan 8.150 nan 0.000 0.442 192 I N -1.096 119.270 120.570 -0.340 0.000 2.142 192 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 192 I C 2.674 178.484 176.117 -0.513 0.000 1.078 192 I CA 1.828 62.737 61.300 -0.653 0.000 1.343 192 I CB -0.516 37.231 38.000 -0.422 0.000 1.046 192 I HN 0.243 nan 8.210 nan 0.000 0.405 193 T N 0.172 114.578 114.554 -0.246 0.000 2.833 193 T HA -0.152 4.197 4.350 -0.000 0.000 0.269 193 T C 1.858 176.476 174.700 -0.137 0.000 1.054 193 T CA 1.459 63.474 62.100 -0.142 0.000 1.135 193 T CB -0.144 68.693 68.868 -0.051 0.000 0.869 193 T HN 0.479 nan 8.240 nan 0.000 0.466 194 A N 1.136 123.862 122.820 -0.156 0.000 1.968 194 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 194 A C 2.079 179.572 177.584 -0.152 0.000 1.169 194 A CA 1.569 53.532 52.037 -0.123 0.000 0.638 194 A CB -0.638 18.302 19.000 -0.101 0.000 0.812 194 A HN 0.634 nan 8.150 nan 0.000 0.446 195 N N -0.286 118.241 118.700 -0.288 0.000 2.043 195 N HA -0.153 4.587 4.740 -0.000 0.000 0.193 195 N C 1.460 176.914 175.510 -0.094 0.000 1.037 195 N CA 1.259 54.136 53.050 -0.288 0.000 0.851 195 N CB -0.202 37.805 38.487 -0.799 0.000 1.027 195 N HN 0.247 nan 8.380 nan 0.000 0.422 196 L N 1.308 122.468 121.223 -0.106 0.000 2.042 196 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 196 L C 1.995 178.882 176.870 0.029 0.000 1.076 196 L CA 1.370 56.236 54.840 0.043 0.000 0.749 196 L CB -0.804 41.277 42.059 0.037 0.000 0.893 196 L HN 0.265 nan 8.230 nan 0.000 0.432 197 I N -0.931 119.633 120.570 -0.010 0.000 2.315 197 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 197 I C 2.476 178.598 176.117 0.009 0.000 1.117 197 I CA 1.086 62.387 61.300 0.001 0.000 1.404 197 I CB -0.459 37.534 38.000 -0.011 0.000 1.071 197 I HN 0.197 nan 8.210 nan 0.000 0.419 198 A N 0.705 123.527 122.820 0.002 0.000 2.019 198 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 198 A C 2.268 179.874 177.584 0.037 0.000 1.164 198 A CA 1.631 53.676 52.037 0.013 0.000 0.644 198 A CB -1.104 17.899 19.000 0.005 0.000 0.805 198 A HN 0.474 nan 8.150 nan 0.000 0.449 199 G N -2.186 106.648 108.800 0.057 0.000 2.920 199 G HA2 0.364 4.324 3.960 -0.000 0.000 0.208 199 G HA3 0.364 4.324 3.960 -0.000 0.000 0.208 199 G C 1.067 176.004 174.900 0.063 0.000 1.159 199 G CA 0.559 45.706 45.100 0.079 0.000 0.784 199 G HN 1.594 nan 8.290 nan 0.000 0.535 200 G N -0.710 108.118 108.800 0.047 0.000 2.201 200 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.212 200 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.212 200 G C 0.600 175.523 174.900 0.039 0.000 0.994 200 G CA -0.419 44.705 45.100 0.040 0.000 0.644 200 G HN 0.386 nan 8.290 nan 0.000 0.508 201 R N 1.256 121.783 120.500 0.045 0.000 2.679 201 R HA 0.413 4.753 4.340 -0.000 0.000 0.268 201 R C 0.798 177.115 176.300 0.030 0.000 1.044 201 R CA 0.464 56.588 56.100 0.042 0.000 1.105 201 R CB 0.923 31.252 30.300 0.048 0.000 0.989 201 R HN 0.423 nan 8.270 nan 0.000 0.447 202 S N 2.936 118.652 115.700 0.028 0.000 2.548 202 S HA 0.189 4.659 4.470 -0.000 0.000 0.277 202 S C -1.502 173.109 174.600 0.018 0.000 1.315 202 S CA -1.408 56.806 58.200 0.022 0.000 1.050 202 S CB 0.877 64.091 63.200 0.022 0.000 0.918 202 S HN 0.276 nan 8.310 nan 0.000 0.497 203 P HA -0.057 nan 4.420 nan 0.000 0.218 203 P C 0.152 177.461 177.300 0.015 0.000 1.146 203 P CA 1.078 64.186 63.100 0.012 0.000 0.813 203 P CB 0.070 31.775 31.700 0.008 0.000 0.778 204 D N -1.355 119.055 120.400 0.016 0.000 2.339 204 D HA -0.004 4.636 4.640 -0.000 0.000 0.217 204 D C 0.603 176.915 176.300 0.020 0.000 1.050 204 D CA 0.151 54.161 54.000 0.017 0.000 0.856 204 D CB -0.424 40.385 40.800 0.016 0.000 0.922 204 D HN 0.332 nan 8.370 nan 0.000 0.518 205 E N 2.088 122.300 120.200 0.021 0.000 2.415 205 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 205 E C -2.336 174.277 176.600 0.021 0.000 0.995 205 E CA -1.598 54.815 56.400 0.022 0.000 0.915 205 E CB 0.807 30.521 29.700 0.025 0.000 0.951 205 E HN -0.127 nan 8.360 nan 0.000 0.449 206 P HA 0.008 nan 4.420 nan 0.000 0.269 206 P C -1.186 176.119 177.300 0.008 0.000 1.209 206 P CA -0.088 63.023 63.100 0.018 0.000 0.776 206 P CB 0.834 32.542 31.700 0.014 0.000 0.876 207 V N 1.674 121.595 119.914 0.012 0.000 2.888 207 V HA 0.736 4.856 4.120 -0.000 0.000 0.309 207 V C -0.415 175.679 176.094 0.001 0.000 1.114 207 V CA -0.716 61.571 62.300 -0.022 0.000 0.940 207 V CB 2.162 33.981 31.823 -0.006 0.000 1.021 207 V HN 0.684 nan 8.190 nan 0.000 0.426 208 A N 3.578 126.357 122.820 -0.070 0.000 2.401 208 A HA 0.943 5.263 4.320 -0.000 0.000 0.310 208 A C -1.456 176.054 177.584 -0.123 0.000 1.075 208 A CA -0.411 51.623 52.037 -0.004 0.000 0.746 208 A CB 1.261 20.255 19.000 -0.009 0.000 1.277 208 A HN 0.621 nan 8.150 nan 0.000 0.425 209 F N 1.144 121.070 119.950 -0.040 0.000 2.458 209 F HA 0.542 5.069 4.527 -0.000 0.000 0.336 209 F C -0.066 175.703 175.800 -0.050 0.000 1.114 209 F CA -0.506 57.466 58.000 -0.048 0.000 0.987 209 F CB 2.423 41.398 39.000 -0.041 0.000 1.130 209 F HN 0.261 nan 8.300 nan 0.000 0.458 210 V N 3.112 123.066 119.914 0.066 0.000 2.349 210 V HA 0.280 4.400 4.120 -0.000 0.000 0.284 210 V C -0.648 175.460 176.094 0.022 0.000 1.014 210 V CA -0.872 61.444 62.300 0.027 0.000 0.826 210 V CB 1.074 32.884 31.823 -0.022 0.000 1.009 210 V HN 0.826 nan 8.190 nan 0.000 0.431 211 C N 4.867 124.187 119.300 0.034 0.000 2.330 211 C HA 0.431 4.891 4.460 -0.000 0.000 0.344 211 C C 1.093 176.082 174.990 -0.001 0.000 1.273 211 C CA -0.727 58.304 59.018 0.021 0.000 1.879 211 C CB -0.033 27.722 27.740 0.025 0.000 2.376 211 C HN 0.992 nan 8.230 nan 0.000 0.534 212 N N 0.887 119.583 118.700 -0.006 0.000 2.740 212 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 212 N C 0.138 175.628 175.510 -0.034 0.000 1.062 212 N CA 0.982 54.023 53.050 -0.015 0.000 0.704 212 N CB -0.877 37.605 38.487 -0.010 0.000 0.968 212 N HN 1.000 nan 8.380 nan 0.000 0.547 213 A N 0.094 122.888 122.820 -0.044 0.000 2.587 213 A HA 0.378 4.698 4.320 -0.000 0.000 0.233 213 A C 1.512 179.010 177.584 -0.143 0.000 1.049 213 A CA 1.023 53.019 52.037 -0.068 0.000 0.754 213 A CB -0.049 18.912 19.000 -0.065 0.000 0.977 213 A HN 1.625 nan 8.150 nan 0.000 0.509 214 A N 1.322 124.024 122.820 -0.197 0.000 2.869 214 A HA 0.002 4.322 4.320 -0.000 0.000 0.280 214 A C 0.779 178.262 177.584 -0.167 0.000 1.458 214 A CA 1.739 53.529 52.037 -0.411 0.000 0.776 214 A CB -2.484 15.927 19.000 -0.982 0.000 1.028 214 A HN 2.798 nan 8.150 nan 0.000 0.547 215 T N -5.211 109.307 114.554 -0.061 0.000 2.901 215 T HA 0.736 5.086 4.350 -0.000 0.000 0.293 215 T C -1.745 172.955 174.700 0.001 0.000 1.084 215 T CA -1.198 60.888 62.100 -0.022 0.000 1.008 215 T CB 1.895 70.749 68.868 -0.024 0.000 1.170 215 T HN -0.105 nan 8.240 nan 0.000 0.509 216 P HA -0.006 nan 4.420 nan 0.000 0.223 216 P C 0.849 178.146 177.300 -0.006 0.000 1.144 216 P CA 0.834 63.937 63.100 0.004 0.000 0.783 216 P CB -0.003 31.701 31.700 0.006 0.000 0.771 217 Q N -1.135 118.660 119.800 -0.008 0.000 2.365 217 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 217 Q C 0.682 176.674 176.000 -0.014 0.000 0.929 217 Q CA 0.078 55.874 55.803 -0.011 0.000 0.948 217 Q CB -0.452 28.281 28.738 -0.009 0.000 1.043 217 Q HN 0.403 nan 8.270 nan 0.000 0.505 218 Q N 0.719 120.509 119.800 -0.016 0.000 2.304 218 Q HA 0.265 4.605 4.340 -0.000 0.000 0.301 218 Q C -1.007 174.981 176.000 -0.020 0.000 1.063 218 Q CA 0.126 55.917 55.803 -0.019 0.000 0.947 218 Q CB 0.418 29.143 28.738 -0.021 0.000 1.201 218 Q HN 0.290 nan 8.270 nan 0.000 0.389 219 A N 3.762 126.574 122.820 -0.013 0.000 2.455 219 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 219 A C -1.535 176.051 177.584 0.004 0.000 1.040 219 A CA -0.625 51.405 52.037 -0.011 0.000 0.697 219 A CB 1.897 20.889 19.000 -0.013 0.000 1.265 219 A HN 0.508 nan 8.150 nan 0.000 0.407 220 V N 2.186 122.102 119.914 0.004 0.000 2.709 220 V HA 0.645 4.765 4.120 -0.000 0.000 0.308 220 V C -1.022 175.091 176.094 0.032 0.000 1.062 220 V CA -0.503 61.813 62.300 0.026 0.000 0.901 220 V CB 1.612 33.439 31.823 0.006 0.000 1.003 220 V HN 0.952 nan 8.190 nan 0.000 0.425 221 L N 4.476 125.746 121.223 0.078 0.000 2.349 221 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 221 L C -0.222 176.725 176.870 0.128 0.000 0.996 221 L CA 0.119 54.999 54.840 0.068 0.000 0.825 221 L CB 1.744 43.807 42.059 0.007 0.000 1.243 221 L HN 0.759 nan 8.230 nan 0.000 0.412 222 E N 3.116 123.361 120.200 0.075 0.000 2.248 222 E HA 0.715 5.065 4.350 -0.000 0.000 0.272 222 E C -0.601 176.041 176.600 0.071 0.000 1.008 222 E CA -0.778 55.668 56.400 0.077 0.000 0.856 222 E CB 2.164 31.887 29.700 0.040 0.000 1.120 222 E HN 0.676 nan 8.360 nan 0.000 0.397 223 T N -0.080 114.523 114.554 0.082 0.000 2.676 223 T HA 0.347 4.697 4.350 -0.000 0.000 0.299 223 T C -1.521 173.221 174.700 0.069 0.000 1.657 223 T CA -0.083 62.066 62.100 0.080 0.000 0.985 223 T CB 1.114 70.055 68.868 0.122 0.000 1.926 223 T HN 0.721 nan 8.240 nan 0.000 0.456 224 T N -0.457 114.138 114.554 0.068 0.000 2.838 224 T HA 0.626 4.976 4.350 -0.000 0.000 0.292 224 T C 1.282 176.016 174.700 0.057 0.000 1.113 224 T CA -0.785 61.345 62.100 0.049 0.000 1.008 224 T CB 0.852 69.739 68.868 0.032 0.000 1.259 224 T HN 0.442 nan 8.240 nan 0.000 0.520 225 L N 0.654 121.899 121.223 0.036 0.000 2.017 225 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 225 L C 3.219 180.105 176.870 0.027 0.000 1.073 225 L CA 1.938 56.795 54.840 0.029 0.000 0.745 225 L CB -0.956 41.111 42.059 0.014 0.000 0.894 225 L HN 0.964 nan 8.230 nan 0.000 0.432 226 A N 0.163 122.995 122.820 0.020 0.000 1.877 226 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 226 A C 2.292 179.886 177.584 0.017 0.000 1.186 226 A CA 1.705 53.749 52.037 0.012 0.000 0.620 226 A CB -0.469 18.536 19.000 0.008 0.000 0.822 226 A HN 0.344 nan 8.150 nan 0.000 0.443 227 R N -0.553 119.962 120.500 0.025 0.000 2.299 227 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 227 R C 2.168 178.487 176.300 0.031 0.000 0.971 227 R CA 0.571 56.683 56.100 0.019 0.000 1.030 227 R CB -0.269 30.041 30.300 0.016 0.000 0.932 227 R HN 0.516 nan 8.270 nan 0.000 0.477 228 A N 1.479 124.345 122.820 0.077 0.000 1.883 228 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 228 A C 2.048 179.668 177.584 0.059 0.000 1.186 228 A CA 1.729 53.863 52.037 0.162 0.000 0.624 228 A CB -0.408 18.762 19.000 0.282 0.000 0.822 228 A HN 0.429 nan 8.150 nan 0.000 0.444 229 E N -0.251 119.975 120.200 0.043 0.000 2.051 229 E HA -0.134 4.215 4.350 -0.000 0.000 0.192 229 E C 2.171 178.739 176.600 -0.054 0.000 0.991 229 E CA 1.136 57.535 56.400 -0.002 0.000 0.799 229 E CB -0.279 29.423 29.700 0.004 0.000 0.748 229 E HN 0.519 nan 8.360 nan 0.000 0.449 230 A N 1.192 123.986 122.820 -0.043 0.000 1.902 230 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 230 A C 1.847 179.381 177.584 -0.084 0.000 1.181 230 A CA 1.831 53.836 52.037 -0.054 0.000 0.623 230 A CB -0.526 18.453 19.000 -0.035 0.000 0.818 230 A HN 0.280 nan 8.150 nan 0.000 0.443 231 D N -0.660 119.685 120.400 -0.093 0.000 2.097 231 D HA -0.116 4.523 4.640 -0.000 0.000 0.195 231 D C 1.984 178.159 176.300 -0.207 0.000 0.989 231 D CA 1.435 55.363 54.000 -0.120 0.000 0.827 231 D CB -0.572 40.175 40.800 -0.088 0.000 0.966 231 D HN 0.179 nan 8.370 nan 0.000 0.456 232 V N 0.590 120.301 119.914 -0.339 0.000 2.515 232 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 232 V C 2.108 178.035 176.094 -0.279 0.000 1.058 232 V CA 1.996 63.998 62.300 -0.497 0.000 1.064 232 V CB -0.389 30.865 31.823 -0.948 0.000 0.675 232 V HN 0.180 nan 8.190 nan 0.000 0.461 233 A N 0.038 122.743 122.820 -0.192 0.000 1.877 233 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 233 A C 2.429 179.950 177.584 -0.105 0.000 1.186 233 A CA 2.074 54.036 52.037 -0.125 0.000 0.620 233 A CB -1.088 17.858 19.000 -0.090 0.000 0.822 233 A HN 0.810 nan 8.150 nan 0.000 0.443 234 A N -0.382 122.378 122.820 -0.100 0.000 2.019 234 A HA 0.219 4.539 4.320 -0.000 0.000 0.219 234 A C 2.328 179.863 177.584 -0.081 0.000 1.164 234 A CA 1.805 53.795 52.037 -0.078 0.000 0.644 234 A CB -0.761 18.199 19.000 -0.066 0.000 0.805 234 A HN 1.067 nan 8.150 nan 0.000 0.449 235 A N -1.778 120.976 122.820 -0.109 0.000 2.167 235 A HA 0.367 4.687 4.320 -0.000 0.000 0.214 235 A C 1.961 179.492 177.584 -0.090 0.000 1.151 235 A CA 1.346 53.322 52.037 -0.101 0.000 0.735 235 A CB -0.910 18.011 19.000 -0.133 0.000 0.802 235 A HN 1.864 nan 8.150 nan 0.000 0.467 236 G N -1.963 106.781 108.800 -0.094 0.000 2.148 236 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.254 236 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.254 236 G C -0.025 174.830 174.900 -0.075 0.000 0.981 236 G CA 0.278 45.334 45.100 -0.074 0.000 0.670 236 G HN 0.338 nan 8.290 nan 0.000 0.528 237 L N 0.404 121.565 121.223 -0.104 0.000 2.452 237 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 237 L C 0.690 177.521 176.870 -0.065 0.000 1.188 237 L CA 0.201 54.988 54.840 -0.088 0.000 0.821 237 L CB 0.794 42.774 42.059 -0.132 0.000 1.102 237 L HN 0.410 nan 8.230 nan 0.000 0.470 238 E N 1.872 122.054 120.200 -0.029 0.000 2.393 238 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 238 E C -2.424 174.185 176.600 0.015 0.000 0.918 238 E CA -1.827 54.567 56.400 -0.010 0.000 0.773 238 E CB 1.649 31.344 29.700 -0.009 0.000 1.275 238 E HN 0.357 nan 8.360 nan 0.000 0.451 239 P HA 0.013 nan 4.420 nan 0.000 0.267 239 P C -2.452 174.867 177.300 0.031 0.000 1.195 239 P CA -0.688 62.433 63.100 0.036 0.000 0.773 239 P CB -0.341 31.382 31.700 0.038 0.000 0.837 240 P HA 0.417 nan 4.420 nan 0.000 0.284 240 P C -1.375 175.940 177.300 0.025 0.000 1.253 240 P CA -0.252 62.870 63.100 0.036 0.000 0.800 240 P CB 1.050 32.775 31.700 0.042 0.000 0.961 241 A N 3.401 126.234 122.820 0.022 0.000 2.515 241 A HA 0.681 5.001 4.320 -0.000 0.000 0.298 241 A C -0.977 176.563 177.584 -0.074 0.000 1.059 241 A CA -0.697 51.349 52.037 0.014 0.000 0.698 241 A CB 1.311 20.380 19.000 0.114 0.000 1.289 241 A HN 0.410 nan 8.150 nan 0.000 0.404 242 I N 2.095 122.582 120.570 -0.139 0.000 2.377 242 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 242 I C -0.556 175.391 176.117 -0.283 0.000 0.987 242 I CA -0.486 60.645 61.300 -0.281 0.000 1.185 242 I CB 1.591 39.376 38.000 -0.359 0.000 1.341 242 I HN 0.342 nan 8.210 nan 0.000 0.455 243 V N 7.201 126.901 119.914 -0.358 0.000 2.347 243 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 243 V C -0.000 175.881 176.094 -0.354 0.000 1.021 243 V CA -0.741 61.253 62.300 -0.510 0.000 0.847 243 V CB 2.107 33.548 31.823 -0.637 0.000 0.990 243 V HN 0.496 nan 8.190 nan 0.000 0.444 244 V N 6.828 126.559 119.914 -0.305 0.000 2.459 244 V HA 0.664 4.784 4.120 -0.000 0.000 0.295 244 V C -0.448 175.562 176.094 -0.139 0.000 1.029 244 V CA -0.190 61.998 62.300 -0.187 0.000 0.874 244 V CB 2.078 33.817 31.823 -0.139 0.000 0.985 244 V HN 0.643 nan 8.190 nan 0.000 0.438 245 V N 6.760 126.628 119.914 -0.077 0.000 2.459 245 V HA 1.025 5.144 4.120 -0.000 0.000 0.295 245 V C 0.571 176.665 176.094 -0.000 0.000 1.029 245 V CA 0.527 62.805 62.300 -0.036 0.000 0.874 245 V CB 0.771 32.589 31.823 -0.009 0.000 0.985 245 V HN 1.549 nan 8.190 nan 0.000 0.438 246 G N 3.714 112.518 108.800 0.007 0.000 2.408 246 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.682 246 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.682 246 G C 0.037 174.950 174.900 0.022 0.000 1.303 246 G CA -0.304 44.811 45.100 0.024 0.000 0.966 246 G HN 0.474 nan 8.290 nan 0.000 0.560 247 E N -0.292 119.928 120.200 0.033 0.000 2.204 247 E HA -0.134 4.215 4.350 -0.000 0.000 0.195 247 E C 2.912 179.520 176.600 0.014 0.000 0.990 247 E CA 1.641 58.058 56.400 0.028 0.000 0.821 247 E CB -0.383 29.343 29.700 0.043 0.000 0.750 247 E HN 1.105 nan 8.360 nan 0.000 0.477 248 V N -1.094 118.830 119.914 0.017 0.000 2.546 248 V HA -0.213 3.907 4.120 -0.000 0.000 0.254 248 V C 2.338 178.420 176.094 -0.020 0.000 1.076 248 V CA 1.335 63.630 62.300 -0.008 0.000 1.087 248 V CB -1.185 30.649 31.823 0.017 0.000 0.674 248 V HN -0.004 nan 8.190 nan 0.000 0.470 249 V N 0.500 120.409 119.914 -0.009 0.000 2.568 249 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 249 V C 2.923 179.011 176.094 -0.011 0.000 1.072 249 V CA 2.400 64.694 62.300 -0.011 0.000 1.084 249 V CB -0.989 30.828 31.823 -0.009 0.000 0.676 249 V HN 0.543 nan 8.190 nan 0.000 0.469 250 R N -0.498 119.994 120.500 -0.012 0.000 2.189 250 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 250 R C 2.044 178.328 176.300 -0.026 0.000 1.092 250 R CA 0.901 56.994 56.100 -0.013 0.000 0.989 250 R CB -0.252 30.044 30.300 -0.007 0.000 0.876 250 R HN 0.440 nan 8.270 nan 0.000 0.457 251 L N 0.555 121.749 121.223 -0.048 0.000 2.478 251 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 251 L C 2.563 179.416 176.870 -0.029 0.000 1.140 251 L CA 0.515 55.316 54.840 -0.065 0.000 0.842 251 L CB -0.280 41.697 42.059 -0.137 0.000 0.953 251 L HN 0.154 nan 8.230 nan 0.000 0.452 252 R N 1.095 121.585 120.500 -0.017 0.000 2.120 252 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 252 R C 2.210 178.507 176.300 -0.005 0.000 1.123 252 R CA 1.394 57.490 56.100 -0.006 0.000 0.975 252 R CB -0.309 29.985 30.300 -0.009 0.000 0.866 252 R HN 0.232 nan 8.270 nan 0.000 0.446 253 A N 0.729 123.545 122.820 -0.006 0.000 1.972 253 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 253 A C 2.286 179.872 177.584 0.003 0.000 1.169 253 A CA 1.603 53.638 52.037 -0.003 0.000 0.635 253 A CB -0.531 18.467 19.000 -0.002 0.000 0.810 253 A HN 0.585 nan 8.150 nan 0.000 0.446 254 A N -1.554 121.269 122.820 0.004 0.000 2.169 254 A HA 0.473 4.793 4.320 -0.000 0.000 0.210 254 A C 1.547 179.149 177.584 0.031 0.000 1.168 254 A CA 0.516 52.560 52.037 0.012 0.000 0.813 254 A CB -0.015 18.986 19.000 0.003 0.000 0.861 254 A HN 0.389 nan 8.150 nan 0.000 0.481 255 L N -0.479 120.769 121.223 0.041 0.000 2.906 255 L HA 0.165 4.505 4.340 -0.000 0.000 0.255 255 L C 0.023 176.980 176.870 0.145 0.000 1.166 255 L CA -0.118 54.779 54.840 0.095 0.000 0.977 255 L CB 0.423 42.531 42.059 0.081 0.000 1.313 255 L HN 0.164 nan 8.230 nan 0.000 0.549 256 D N 1.450 121.883 120.400 0.055 0.000 2.541 256 D HA -0.089 4.551 4.640 -0.000 0.000 0.231 256 D C 1.392 177.674 176.300 -0.030 0.000 1.163 256 D CA -0.218 53.761 54.000 -0.035 0.000 1.077 256 D CB 0.181 40.948 40.800 -0.055 0.000 1.110 256 D HN 0.305 nan 8.370 nan 0.000 0.499 257 W N 2.303 123.576 121.300 -0.045 0.000 2.402 257 W HA -0.074 4.586 4.660 -0.000 0.000 0.286 257 W C 1.140 177.624 176.519 -0.059 0.000 1.221 257 W CA 0.038 57.349 57.345 -0.056 0.000 1.257 257 W CB -0.879 28.534 29.460 -0.079 0.000 1.120 257 W HN 0.211 nan 8.180 nan 0.000 0.551 258 I N 1.997 122.113 120.570 -0.757 0.000 2.394 258 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 258 I C 2.333 178.306 176.117 -0.240 0.000 1.136 258 I CA 1.411 62.348 61.300 -0.604 0.000 1.425 258 I CB -1.071 36.444 38.000 -0.808 0.000 1.079 258 I HN -0.008 nan 8.210 nan 0.000 0.425 259 G N 1.170 109.856 108.800 -0.190 0.000 3.272 259 G HA2 0.077 4.037 3.960 -0.000 0.000 0.220 259 G HA3 0.077 4.037 3.960 -0.000 0.000 0.220 259 G C 0.734 175.617 174.900 -0.029 0.000 1.130 259 G CA 0.475 45.524 45.100 -0.085 0.000 1.657 259 G HN 0.456 nan 8.290 nan 0.000 0.557 260 A N 0.080 122.891 122.820 -0.015 0.000 2.842 260 A HA 0.524 4.844 4.320 -0.000 0.000 0.298 260 A C 1.469 179.058 177.584 0.009 0.000 1.293 260 A CA -0.402 51.648 52.037 0.022 0.000 0.959 260 A CB 0.044 19.085 19.000 0.068 0.000 1.119 260 A HN 0.400 nan 8.150 nan 0.000 0.564 261 L N -1.060 120.157 121.223 -0.009 0.000 2.529 261 L HA 0.263 4.603 4.340 -0.000 0.000 0.223 261 L C -0.366 176.502 176.870 -0.004 0.000 1.113 261 L CA 0.344 55.180 54.840 -0.008 0.000 0.861 261 L CB 0.137 42.185 42.059 -0.018 0.000 1.012 261 L HN 0.264 nan 8.230 nan 0.000 0.461 262 D N -2.637 117.762 120.400 -0.003 0.000 2.766 262 D HA 0.133 4.773 4.640 -0.000 0.000 0.244 262 D C 0.465 176.766 176.300 0.003 0.000 1.198 262 D CA 0.283 54.282 54.000 -0.001 0.000 0.739 262 D CB 1.307 42.104 40.800 -0.005 0.000 1.379 262 D HN -0.104 nan 8.370 nan 0.000 0.437 263 G N 0.805 109.607 108.800 0.005 0.000 2.553 263 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 263 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 263 G C 0.773 175.676 174.900 0.006 0.000 1.195 263 G CA 0.699 45.803 45.100 0.008 0.000 0.779 263 G HN 0.374 nan 8.290 nan 0.000 0.577 264 R N 1.636 122.137 120.500 0.001 0.000 2.446 264 R HA 0.452 4.792 4.340 -0.000 0.000 0.325 264 R C 0.751 177.053 176.300 0.003 0.000 0.997 264 R CA 0.543 56.644 56.100 0.002 0.000 1.010 264 R CB 0.119 30.419 30.300 0.000 0.000 0.946 264 R HN 0.415 nan 8.270 nan 0.000 0.422 265 K N 2.384 122.787 120.400 0.006 0.000 2.148 265 K HA 0.701 5.021 4.320 -0.000 0.000 0.239 265 K C 0.023 176.631 176.600 0.012 0.000 1.018 265 K CA 0.063 56.356 56.287 0.011 0.000 0.923 265 K CB 0.220 32.727 32.500 0.013 0.000 1.117 265 K HN 0.504 nan 8.250 nan 0.000 0.477 266 L N 0.706 121.939 121.223 0.017 0.000 2.410 266 L HA 0.677 5.017 4.340 -0.000 0.000 0.273 266 L C 1.082 177.960 176.870 0.014 0.000 1.152 266 L CA -0.327 54.524 54.840 0.018 0.000 0.855 266 L CB -0.836 41.239 42.059 0.027 0.000 1.129 266 L HN 1.399 nan 8.230 nan 0.000 0.463 267 A N 0.000 122.826 122.820 0.010 0.000 2.254 267 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 267 A CA 0.000 52.043 52.037 0.009 0.000 0.836 267 A CB 0.000 19.004 19.000 0.006 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486