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 3imz_1_A DATA FIRST_RESID 6 DATA SEQUENCE LLVTPPKALL KPLSIPNQLL LGPGPSNLPP RIMAAGGLQM IGSMSKDMYQ DATA SEQUENCE IMDEIKEGIQ YVFQTRNPLT LVISGSGHCA LEAALVNVLE PGDSFLVGAN DATA SEQUENCE GIWGQRAVDI GERIGARVHP MTKDPGGHYT LQEVEEGLAQ HKPVLLFLTH DATA SEQUENCE GESSTGVLQP LDGFGELCHR YKCLLLVDSV ASLGGTPLYM DRQGIDILYS DATA SEQUENCE GSQKALNAPP GTSLISFSDK AKKKMYSRKT KPFSFYLDIK WLANFWGCDD DATA SEQUENCE QPRMYHHTIP VISLYSLRES LALIAEQGLE NSWRQHREAA AYLHGRLQAL DATA SEQUENCE GLQLFVKDPA LRLPTVTTVA VPAGYDWRDI VSYVIDHFDI EIMGGLGPST DATA SEQUENCE GKVLRIGLLG CNATRENVDR VTEALRAALQ HCPKKKL 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.868 176.870 -0.003 0.000 1.165 6 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 6 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 7 L N 2.443 123.664 121.223 -0.003 0.000 2.109 7 L HA 0.168 4.397 4.340 -0.184 0.000 0.207 7 L C 0.304 177.172 176.870 -0.003 0.000 1.086 7 L CA 1.653 56.491 54.840 -0.003 0.000 0.760 7 L CB 0.469 42.526 42.059 -0.004 0.000 0.910 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 V N 0.366 120.279 119.914 -0.003 0.000 2.409 8 V HA 0.362 4.371 4.120 -0.184 0.000 0.291 8 V C 0.235 176.328 176.094 -0.002 0.000 1.020 8 V CA -0.374 61.925 62.300 -0.002 0.000 0.848 8 V CB 0.853 32.675 31.823 -0.003 0.000 0.990 8 V HN 0.382 nan 8.190 nan 0.000 0.430 9 T N 3.294 117.847 114.554 -0.002 0.000 2.828 9 T HA 0.475 4.715 4.350 -0.184 0.000 0.290 9 T C -2.398 172.301 174.700 -0.001 0.000 1.019 9 T CA -1.510 60.589 62.100 -0.001 0.000 1.031 9 T CB 0.604 69.472 68.868 -0.001 0.000 1.001 9 T HN 0.473 nan 8.240 nan 0.000 0.531 10 P HA 0.256 nan 4.420 nan 0.000 0.264 10 P C -2.451 174.849 177.300 -0.000 0.000 1.193 10 P CA -0.918 62.182 63.100 -0.000 0.000 0.763 10 P CB -0.697 31.003 31.700 -0.000 0.000 0.810 11 P HA 0.042 nan 4.420 nan 0.000 0.266 11 P C 0.331 177.632 177.300 0.000 0.000 1.215 11 P CA -0.076 63.025 63.100 0.000 0.000 0.763 11 P CB 0.556 32.256 31.700 0.001 0.000 0.806 12 K N 3.013 123.413 120.400 -0.000 0.000 2.103 12 K HA -0.171 4.039 4.320 -0.184 0.000 0.207 12 K C 1.955 178.555 176.600 0.000 0.000 1.048 12 K CA 1.855 58.142 56.287 -0.000 0.000 0.930 12 K CB -1.099 31.401 32.500 -0.001 0.000 0.716 12 K HN 0.407 nan 8.250 nan 0.000 0.444 13 A N 1.175 123.995 122.820 0.000 0.000 1.902 13 A HA -0.095 4.115 4.320 -0.184 0.000 0.217 13 A C 2.123 179.708 177.584 0.002 0.000 1.181 13 A CA 1.311 53.348 52.037 0.001 0.000 0.623 13 A CB -0.740 18.260 19.000 0.001 0.000 0.818 13 A HN 0.239 nan 8.150 nan 0.000 0.443 14 L N -0.405 120.820 121.223 0.002 0.000 2.456 14 L HA -0.044 4.186 4.340 -0.184 0.000 0.224 14 L C 1.767 178.639 176.870 0.003 0.000 1.148 14 L CA 0.301 55.143 54.840 0.003 0.000 0.825 14 L CB -0.286 41.775 42.059 0.004 0.000 0.937 14 L HN 0.379 nan 8.230 nan 0.000 0.450 15 L N -0.745 120.479 121.223 0.002 0.000 2.599 15 L HA -0.003 4.227 4.340 -0.184 0.000 0.230 15 L C 0.742 177.613 176.870 0.002 0.000 1.141 15 L CA 0.479 55.321 54.840 0.002 0.000 0.877 15 L CB -0.251 41.808 42.059 0.001 0.000 1.009 15 L HN 0.163 nan 8.230 nan 0.000 0.447 16 K N 0.368 120.769 120.400 0.002 0.000 2.118 16 K HA 0.435 4.645 4.320 -0.184 0.000 0.254 16 K C -2.210 174.392 176.600 0.003 0.000 0.961 16 K CA -1.889 54.399 56.287 0.002 0.000 0.876 16 K CB 0.860 33.361 32.500 0.001 0.000 1.077 16 K HN -0.225 nan 8.250 nan 0.000 0.440 17 P HA 0.056 nan 4.420 nan 0.000 0.272 17 P C -0.514 176.789 177.300 0.006 0.000 1.230 17 P CA -0.490 62.613 63.100 0.005 0.000 0.788 17 P CB 0.514 32.216 31.700 0.005 0.000 0.949 18 L N 1.257 122.484 121.223 0.008 0.000 2.453 18 L HA 0.241 4.470 4.340 -0.184 0.000 0.272 18 L C 0.217 177.092 176.870 0.008 0.000 1.182 18 L CA 0.561 55.406 54.840 0.009 0.000 0.858 18 L CB 0.449 42.515 42.059 0.012 0.000 1.120 18 L HN 0.389 nan 8.230 nan 0.000 0.474 19 S N 5.073 120.778 115.700 0.008 0.000 2.720 19 S HA 0.507 4.866 4.470 -0.184 0.000 0.278 19 S C -0.741 173.863 174.600 0.007 0.000 1.172 19 S CA -0.704 57.500 58.200 0.006 0.000 1.019 19 S CB 0.831 64.032 63.200 0.003 0.000 1.049 19 S HN 0.492 nan 8.310 nan 0.000 0.483 20 I N 3.106 123.681 120.570 0.009 0.000 2.562 20 I HA 0.825 4.885 4.170 -0.184 0.000 0.301 20 I C -2.211 173.911 176.117 0.009 0.000 1.003 20 I CA -2.010 59.297 61.300 0.011 0.000 1.127 20 I CB 1.110 39.120 38.000 0.016 0.000 1.304 20 I HN 0.360 nan 8.210 nan 0.000 0.446 21 P HA 0.244 nan 4.420 nan 0.000 0.278 21 P C -1.246 176.061 177.300 0.011 0.000 1.258 21 P CA -0.522 62.581 63.100 0.004 0.000 0.811 21 P CB 0.675 32.374 31.700 -0.001 0.000 1.063 22 N N 1.258 119.964 118.700 0.010 0.000 2.437 22 N HA 0.084 4.713 4.740 -0.184 0.000 0.243 22 N C -0.763 174.761 175.510 0.023 0.000 1.041 22 N CA -0.177 52.884 53.050 0.018 0.000 0.940 22 N CB 0.388 38.885 38.487 0.017 0.000 1.133 22 N HN 0.331 nan 8.380 nan 0.000 0.506 23 Q N 2.352 122.170 119.800 0.030 0.000 2.337 23 Q HA 0.340 4.570 4.340 -0.184 0.000 0.266 23 Q C -0.971 175.056 176.000 0.046 0.000 1.023 23 Q CA -0.911 54.915 55.803 0.039 0.000 0.829 23 Q CB 2.683 31.444 28.738 0.038 0.000 1.306 23 Q HN 0.448 nan 8.270 nan 0.000 0.449 24 L N 3.642 124.898 121.223 0.055 0.000 2.261 24 L HA 0.317 4.547 4.340 -0.184 0.000 0.289 24 L C -1.338 175.567 176.870 0.059 0.000 1.059 24 L CA 0.050 54.924 54.840 0.057 0.000 0.816 24 L CB 0.457 42.554 42.059 0.063 0.000 1.191 24 L HN 0.544 nan 8.230 nan 0.000 0.431 25 L N 7.321 128.577 121.223 0.055 0.000 2.288 25 L HA 0.290 4.520 4.340 -0.184 0.000 0.283 25 L C 0.127 177.031 176.870 0.057 0.000 1.072 25 L CA -0.071 54.804 54.840 0.058 0.000 0.862 25 L CB 0.304 42.396 42.059 0.056 0.000 1.245 25 L HN 0.648 nan 8.230 nan 0.000 0.432 26 L N 2.972 124.231 121.223 0.060 0.000 3.141 26 L HA 0.352 4.582 4.340 -0.184 0.000 0.267 26 L C 1.094 177.999 176.870 0.058 0.000 1.281 26 L CA -0.280 54.594 54.840 0.056 0.000 1.037 26 L CB 0.504 42.593 42.059 0.051 0.000 1.407 26 L HN 0.620 nan 8.230 nan 0.000 0.566 27 G N 0.159 108.996 108.800 0.063 0.000 2.531 27 G HA2 0.303 4.153 3.960 -0.184 0.000 0.281 27 G HA3 0.303 4.153 3.960 -0.184 0.000 0.281 27 G C -2.038 172.900 174.900 0.063 0.000 1.382 27 G CA -0.890 44.247 45.100 0.062 0.000 1.045 27 G HN -0.032 nan 8.290 nan 0.000 0.533 28 P HA 0.211 nan 4.420 nan 0.000 0.244 28 P C 0.540 177.885 177.300 0.074 0.000 1.211 28 P CA 1.147 64.291 63.100 0.074 0.000 0.760 28 P CB 0.036 31.793 31.700 0.095 0.000 0.961 29 G N -0.007 108.835 108.800 0.071 0.000 2.515 29 G HA2 -0.000 3.849 3.960 -0.184 0.000 0.686 29 G HA3 -0.000 3.849 3.960 -0.184 0.000 0.686 29 G C -3.164 171.780 174.900 0.072 0.000 1.274 29 G CA -1.053 44.087 45.100 0.066 0.000 0.874 29 G HN -0.120 nan 8.290 nan 0.000 0.631 30 P HA 0.448 nan 4.420 nan 0.000 0.272 30 P C 0.478 177.814 177.300 0.058 0.000 1.223 30 P CA 0.173 63.308 63.100 0.059 0.000 0.784 30 P CB 1.179 32.914 31.700 0.058 0.000 0.923 31 S N 1.067 116.802 115.700 0.057 0.000 2.693 31 S HA 0.311 4.671 4.470 -0.184 0.000 0.276 31 S C 0.375 175.007 174.600 0.053 0.000 1.192 31 S CA -0.907 57.328 58.200 0.057 0.000 0.994 31 S CB 0.380 63.617 63.200 0.062 0.000 1.012 31 S HN 0.380 nan 8.310 nan 0.000 0.550 32 N N 0.224 118.954 118.700 0.050 0.000 2.371 32 N HA 0.259 4.889 4.740 -0.184 0.000 0.243 32 N C -0.722 174.816 175.510 0.045 0.000 1.287 32 N CA 0.020 53.097 53.050 0.045 0.000 0.911 32 N CB 0.157 38.669 38.487 0.041 0.000 1.142 32 N HN 0.521 nan 8.380 nan 0.000 0.451 33 L N 1.460 122.709 121.223 0.043 0.000 2.317 33 L HA 0.465 4.695 4.340 -0.184 0.000 0.281 33 L C -2.160 174.733 176.870 0.038 0.000 1.024 33 L CA -1.896 52.970 54.840 0.044 0.000 0.810 33 L CB 1.233 43.319 42.059 0.046 0.000 1.240 33 L HN 0.261 nan 8.230 nan 0.000 0.427 34 P HA 0.215 nan 4.420 nan 0.000 0.274 34 P C -2.160 175.158 177.300 0.030 0.000 1.231 34 P CA -1.489 61.629 63.100 0.031 0.000 0.790 34 P CB 0.164 31.882 31.700 0.030 0.000 0.951 35 P HA -0.186 nan 4.420 nan 0.000 0.218 35 P C 1.544 178.859 177.300 0.025 0.000 1.150 35 P CA 1.579 64.693 63.100 0.023 0.000 0.841 35 P CB 0.055 31.765 31.700 0.017 0.000 0.784 36 R N -0.861 119.654 120.500 0.025 0.000 2.093 36 R HA -0.042 4.188 4.340 -0.184 0.000 0.224 36 R C 1.925 178.246 176.300 0.036 0.000 1.101 36 R CA 0.938 57.053 56.100 0.025 0.000 0.979 36 R CB -0.359 29.954 30.300 0.020 0.000 0.877 36 R HN 0.070 nan 8.270 nan 0.000 0.441 37 I N 0.617 121.213 120.570 0.043 0.000 2.353 37 I HA -0.208 3.851 4.170 -0.184 0.000 0.248 37 I C 2.194 178.347 176.117 0.060 0.000 1.119 37 I CA 1.350 62.684 61.300 0.057 0.000 1.417 37 I CB -0.946 37.088 38.000 0.057 0.000 1.078 37 I HN 0.259 nan 8.210 nan 0.000 0.421 38 M N 0.421 120.051 119.600 0.049 0.000 2.159 38 M HA -0.168 4.202 4.480 -0.184 0.000 0.263 38 M C 2.434 178.764 176.300 0.049 0.000 1.063 38 M CA 1.945 57.274 55.300 0.048 0.000 1.110 38 M CB -0.371 32.252 32.600 0.038 0.000 1.374 38 M HN 0.257 nan 8.290 nan 0.000 0.411 39 A N 0.425 123.270 122.820 0.041 0.000 1.858 39 A HA -0.078 4.132 4.320 -0.184 0.000 0.216 39 A C 2.373 179.985 177.584 0.048 0.000 1.190 39 A CA 1.930 53.988 52.037 0.035 0.000 0.617 39 A CB -1.092 17.920 19.000 0.019 0.000 0.827 39 A HN 0.488 nan 8.150 nan 0.000 0.443 40 A N -0.529 122.327 122.820 0.060 0.000 1.948 40 A HA 0.026 4.235 4.320 -0.184 0.000 0.220 40 A C 2.339 180.034 177.584 0.184 0.000 1.177 40 A CA 2.040 54.139 52.037 0.103 0.000 0.636 40 A CB -1.377 17.696 19.000 0.122 0.000 0.815 40 A HN 0.856 nan 8.150 nan 0.000 0.449 41 G N -1.271 107.610 108.800 0.134 0.000 2.509 41 G HA2 0.180 4.030 3.960 -0.184 0.000 0.218 41 G HA3 0.180 4.030 3.960 -0.184 0.000 0.218 41 G C 1.114 176.082 174.900 0.114 0.000 1.124 41 G CA 1.024 46.199 45.100 0.125 0.000 0.776 41 G HN 0.801 nan 8.290 nan 0.000 0.547 42 G N -0.184 108.676 108.800 0.101 0.000 3.277 42 G HA2 0.421 4.271 3.960 -0.184 0.000 0.243 42 G HA3 0.421 4.271 3.960 -0.184 0.000 0.243 42 G C 0.514 175.467 174.900 0.089 0.000 1.107 42 G CA -0.511 44.637 45.100 0.080 0.000 0.771 42 G HN 0.307 nan 8.290 nan 0.000 0.544 43 L N 0.189 121.493 121.223 0.134 0.000 2.472 43 L HA 0.325 4.555 4.340 -0.184 0.000 0.260 43 L C 0.782 177.760 176.870 0.179 0.000 1.209 43 L CA -0.732 54.181 54.840 0.123 0.000 0.817 43 L CB 0.797 42.886 42.059 0.050 0.000 1.106 43 L HN 0.098 nan 8.230 nan 0.000 0.479 44 Q N 1.150 121.029 119.800 0.131 0.000 2.368 44 Q HA 0.237 4.467 4.340 -0.184 0.000 0.237 44 Q C -0.460 175.669 176.000 0.215 0.000 0.987 44 Q CA -0.249 55.630 55.803 0.128 0.000 0.896 44 Q CB 1.082 29.860 28.738 0.067 0.000 1.241 44 Q HN 0.394 nan 8.270 nan 0.000 0.485 45 M N 3.026 122.711 119.600 0.143 0.000 2.243 45 M HA 0.384 4.754 4.480 -0.184 0.000 0.341 45 M C -0.813 175.563 176.300 0.127 0.000 1.130 45 M CA -0.021 55.354 55.300 0.126 0.000 1.162 45 M CB 0.365 32.997 32.600 0.053 0.000 1.497 45 M HN 0.612 nan 8.290 nan 0.000 0.456 46 I N -0.088 120.564 120.570 0.136 0.000 3.170 46 I HA 0.833 4.892 4.170 -0.184 0.000 0.312 46 I C 0.350 176.483 176.117 0.028 0.000 1.085 46 I CA -1.465 59.883 61.300 0.081 0.000 0.999 46 I CB 1.446 39.507 38.000 0.102 0.000 1.233 46 I HN 0.682 nan 8.210 nan 0.000 0.467 47 G N 1.255 110.050 108.800 -0.007 0.000 2.272 47 G HA2 0.185 4.035 3.960 -0.184 0.000 0.247 47 G HA3 0.185 4.035 3.960 -0.184 0.000 0.247 47 G C 0.908 175.785 174.900 -0.039 0.000 1.272 47 G CA 0.164 45.245 45.100 -0.032 0.000 0.921 47 G HN 0.904 nan 8.290 nan 0.000 0.495 48 S N 2.022 117.719 115.700 -0.005 0.000 2.547 48 S HA -0.015 4.345 4.470 -0.184 0.000 0.235 48 S C 1.389 176.056 174.600 0.111 0.000 0.980 48 S CA 0.702 58.926 58.200 0.041 0.000 0.941 48 S CB -0.048 63.185 63.200 0.054 0.000 0.763 48 S HN 0.542 nan 8.310 nan 0.000 0.532 49 M N 1.896 121.499 119.600 0.005 0.000 2.625 49 M HA 0.216 4.585 4.480 -0.184 0.000 0.396 49 M C 0.028 176.024 176.300 -0.507 0.000 1.174 49 M CA -0.267 55.007 55.300 -0.043 0.000 0.898 49 M CB 1.149 33.884 32.600 0.224 0.000 1.450 49 M HN 0.378 nan 8.290 nan 0.000 0.522 50 S N -0.185 115.239 115.700 -0.460 0.000 2.614 50 S HA 0.232 4.592 4.470 -0.184 0.000 0.265 50 S C 0.981 175.184 174.600 -0.662 0.000 1.303 50 S CA -0.511 57.440 58.200 -0.416 0.000 1.000 50 S CB 1.754 64.832 63.200 -0.204 0.000 0.935 50 S HN 0.439 nan 8.310 nan 0.000 0.551 51 K N 0.699 120.881 120.400 -0.362 0.000 2.063 51 K HA -0.191 4.019 4.320 -0.184 0.000 0.208 51 K C 1.253 177.769 176.600 -0.140 0.000 1.048 51 K CA 2.033 58.194 56.287 -0.210 0.000 0.928 51 K CB -0.366 32.091 32.500 -0.071 0.000 0.713 51 K HN 0.705 nan 8.250 nan 0.000 0.442 52 D N 0.160 120.486 120.400 -0.122 0.000 2.178 52 D HA -0.144 4.385 4.640 -0.184 0.000 0.202 52 D C 1.863 178.137 176.300 -0.043 0.000 0.974 52 D CA 1.084 55.049 54.000 -0.058 0.000 0.841 52 D CB 0.030 40.807 40.800 -0.039 0.000 0.953 52 D HN 0.262 nan 8.370 nan 0.000 0.478 53 M N 0.204 119.738 119.600 -0.110 0.000 2.132 53 M HA -0.183 4.187 4.480 -0.184 0.000 0.263 53 M C 1.615 177.904 176.300 -0.018 0.000 1.065 53 M CA 1.280 56.537 55.300 -0.071 0.000 1.122 53 M CB -0.457 32.062 32.600 -0.135 0.000 1.365 53 M HN -0.060 nan 8.290 nan 0.000 0.411 54 Y N -0.144 120.072 120.300 -0.141 0.000 2.207 54 Y HA -0.214 4.225 4.550 -0.185 0.000 0.287 54 Y C 2.614 178.438 175.900 -0.126 0.000 1.156 54 Y CA 1.611 59.590 58.100 -0.202 0.000 1.182 54 Y CB -1.584 36.766 38.460 -0.182 0.000 0.979 54 Y HN 0.401 nan 8.280 nan 0.000 0.521 55 Q N 0.591 120.439 119.800 0.081 0.000 2.046 55 Q HA -0.115 4.114 4.340 -0.184 0.000 0.200 55 Q C 2.086 178.115 176.000 0.048 0.000 0.975 55 Q CA 1.711 57.543 55.803 0.048 0.000 0.836 55 Q CB -0.611 28.144 28.738 0.028 0.000 0.896 55 Q HN 0.548 nan 8.270 nan 0.000 0.428 56 I N -0.279 120.324 120.570 0.056 0.000 2.208 56 I HA -0.319 3.740 4.170 -0.184 0.000 0.245 56 I C 2.356 178.535 176.117 0.104 0.000 1.097 56 I CA 1.392 62.744 61.300 0.086 0.000 1.363 56 I CB -0.317 37.762 38.000 0.132 0.000 1.051 56 I HN 0.293 nan 8.210 nan 0.000 0.413 57 M N 0.079 119.710 119.600 0.053 0.000 2.117 57 M HA -0.228 4.142 4.480 -0.184 0.000 0.262 57 M C 1.785 178.187 176.300 0.170 0.000 1.065 57 M CA 1.660 56.994 55.300 0.057 0.000 1.114 57 M CB -0.483 31.884 32.600 -0.389 0.000 1.361 57 M HN 0.170 nan 8.290 nan 0.000 0.408 58 D N 0.325 120.772 120.400 0.077 0.000 2.144 58 D HA -0.139 4.391 4.640 -0.184 0.000 0.199 58 D C 1.837 178.189 176.300 0.087 0.000 0.984 58 D CA 1.227 55.274 54.000 0.078 0.000 0.834 58 D CB -0.214 40.608 40.800 0.036 0.000 0.955 58 D HN 0.484 nan 8.370 nan 0.000 0.465 59 E N -0.030 120.219 120.200 0.081 0.000 2.152 59 E HA -0.043 4.197 4.350 -0.184 0.000 0.192 59 E C 2.301 178.951 176.600 0.083 0.000 0.983 59 E CA 0.224 56.664 56.400 0.066 0.000 0.818 59 E CB 0.162 29.893 29.700 0.052 0.000 0.758 59 E HN 0.309 nan 8.360 nan 0.000 0.467 60 I N 1.219 121.868 120.570 0.132 0.000 2.163 60 I HA -0.269 3.790 4.170 -0.184 0.000 0.240 60 I C 2.334 178.503 176.117 0.087 0.000 1.081 60 I CA 1.123 62.504 61.300 0.135 0.000 1.353 60 I CB -0.182 37.958 38.000 0.233 0.000 1.054 60 I HN -0.007 nan 8.210 nan 0.000 0.407 61 K N 0.509 120.993 120.400 0.141 0.000 2.089 61 K HA -0.291 3.919 4.320 -0.184 0.000 0.210 61 K C 2.075 178.694 176.600 0.032 0.000 1.048 61 K CA 1.945 58.276 56.287 0.074 0.000 0.926 61 K CB -0.179 32.408 32.500 0.144 0.000 0.714 61 K HN 0.303 nan 8.250 nan 0.000 0.448 62 E N -0.522 119.709 120.200 0.053 0.000 2.106 62 E HA -0.123 4.117 4.350 -0.184 0.000 0.192 62 E C 2.016 178.648 176.600 0.054 0.000 0.984 62 E CA 1.096 57.524 56.400 0.047 0.000 0.806 62 E CB -0.045 29.678 29.700 0.040 0.000 0.750 62 E HN 0.423 nan 8.360 nan 0.000 0.458 63 G N 0.709 109.535 108.800 0.043 0.000 2.422 63 G HA2 -0.205 3.644 3.960 -0.184 0.000 0.218 63 G HA3 -0.205 3.644 3.960 -0.184 0.000 0.218 63 G C 1.523 176.430 174.900 0.011 0.000 1.140 63 G CA 0.583 45.720 45.100 0.062 0.000 0.775 63 G HN 0.202 nan 8.290 nan 0.000 0.545 64 I N 0.089 120.592 120.570 -0.112 0.000 2.252 64 I HA -0.187 3.872 4.170 -0.184 0.000 0.245 64 I C 2.972 178.922 176.117 -0.277 0.000 1.102 64 I CA 1.042 62.127 61.300 -0.359 0.000 1.385 64 I CB -0.262 37.451 38.000 -0.478 0.000 1.064 64 I HN 0.194 nan 8.210 nan 0.000 0.414 65 Q N -0.263 119.495 119.800 -0.070 0.000 2.096 65 Q HA -0.270 3.960 4.340 -0.184 0.000 0.204 65 Q C 2.184 178.253 176.000 0.115 0.000 0.982 65 Q CA 1.991 57.823 55.803 0.048 0.000 0.850 65 Q CB -0.326 28.455 28.738 0.072 0.000 0.901 65 Q HN 0.511 nan 8.270 nan 0.000 0.422 66 Y N 0.894 121.192 120.300 -0.004 0.000 2.145 66 Y HA -0.236 4.204 4.550 -0.183 0.000 0.286 66 Y C 2.088 178.010 175.900 0.037 0.000 1.145 66 Y CA 1.583 59.690 58.100 0.012 0.000 1.148 66 Y CB -0.413 38.039 38.460 -0.013 0.000 0.981 66 Y HN 0.034 nan 8.280 nan 0.000 0.507 67 V N -2.975 116.849 119.914 -0.150 0.000 2.667 67 V HA -0.145 3.865 4.120 -0.184 0.000 0.252 67 V C 1.949 178.110 176.094 0.112 0.000 1.065 67 V CA 1.522 63.724 62.300 -0.163 0.000 1.083 67 V CB -1.123 30.666 31.823 -0.057 0.000 0.692 67 V HN 0.246 nan 8.190 nan 0.000 0.468 68 F N 0.209 120.103 119.950 -0.093 0.000 2.569 68 F HA 0.346 4.761 4.527 -0.187 0.000 0.295 68 F C 1.385 177.157 175.800 -0.046 0.000 1.115 68 F CA -0.072 57.888 58.000 -0.068 0.000 1.450 68 F CB -0.613 38.358 39.000 -0.047 0.000 1.107 68 F HN 0.261 nan 8.300 nan 0.000 0.563 69 Q N 0.822 120.710 119.800 0.146 0.000 2.459 69 Q HA -0.209 4.020 4.340 -0.184 0.000 0.314 69 Q C 0.072 176.161 176.000 0.149 0.000 1.432 69 Q CA 0.896 56.776 55.803 0.127 0.000 0.823 69 Q CB -2.163 26.664 28.738 0.148 0.000 1.124 69 Q HN 0.361 nan 8.270 nan 0.000 0.392 70 T N -1.193 113.454 114.554 0.155 0.000 2.909 70 T HA 0.568 4.808 4.350 -0.184 0.000 0.299 70 T C 0.653 175.421 174.700 0.114 0.000 1.073 70 T CA -0.657 61.524 62.100 0.135 0.000 0.999 70 T CB 1.027 69.992 68.868 0.161 0.000 1.098 70 T HN 0.188 nan 8.240 nan 0.000 0.477 71 R N 2.413 122.968 120.500 0.092 0.000 2.334 71 R HA 0.184 4.414 4.340 -0.184 0.000 0.216 71 R C 0.219 176.560 176.300 0.069 0.000 0.905 71 R CA -0.093 56.052 56.100 0.075 0.000 1.064 71 R CB -0.490 29.846 30.300 0.060 0.000 1.046 71 R HN 0.653 nan 8.270 nan 0.000 0.508 72 N N 2.762 121.512 118.700 0.082 0.000 2.315 72 N HA -0.071 4.559 4.740 -0.184 0.000 0.270 72 N C -1.843 173.715 175.510 0.080 0.000 1.329 72 N CA -0.751 52.350 53.050 0.085 0.000 0.860 72 N CB 0.693 39.249 38.487 0.115 0.000 1.095 72 N HN -0.091 nan 8.380 nan 0.000 0.487 73 P HA -0.124 nan 4.420 nan 0.000 0.218 73 P C 0.304 177.647 177.300 0.072 0.000 1.149 73 P CA 0.718 63.848 63.100 0.050 0.000 0.817 73 P CB 0.290 32.001 31.700 0.018 0.000 0.785 74 L N 0.600 121.882 121.223 0.099 0.000 2.399 74 L HA 0.272 4.501 4.340 -0.184 0.000 0.257 74 L C -0.608 176.404 176.870 0.236 0.000 1.236 74 L CA 0.515 55.448 54.840 0.155 0.000 1.144 74 L CB -1.403 40.746 42.059 0.149 0.000 1.379 74 L HN -0.205 nan 8.230 nan 0.000 0.414 75 T N 4.743 119.381 114.554 0.141 0.000 2.991 75 T HA 0.748 4.988 4.350 -0.184 0.000 0.303 75 T C -0.794 173.885 174.700 -0.034 0.000 1.015 75 T CA -0.427 61.717 62.100 0.074 0.000 1.007 75 T CB 1.727 70.626 68.868 0.053 0.000 1.034 75 T HN 0.375 nan 8.240 nan 0.000 0.446 76 L N 0.382 121.492 121.223 -0.188 0.000 2.963 76 L HA 0.936 5.166 4.340 -0.184 0.000 0.273 76 L C -1.657 174.781 176.870 -0.721 0.000 1.078 76 L CA -1.191 53.290 54.840 -0.598 0.000 0.970 76 L CB 0.784 42.421 42.059 -0.702 0.000 1.564 76 L HN 0.322 nan 8.230 nan 0.000 0.381 77 V N 2.074 121.214 119.914 -1.289 0.000 2.435 77 V HA 0.527 4.537 4.120 -0.184 0.000 0.290 77 V C -0.102 175.741 176.094 -0.419 0.000 1.030 77 V CA -0.446 61.447 62.300 -0.679 0.000 0.881 77 V CB 1.548 33.090 31.823 -0.468 0.000 0.983 77 V HN 0.494 nan 8.190 nan 0.000 0.445 78 I N 3.033 123.508 120.570 -0.157 0.000 2.365 78 I HA 0.228 4.287 4.170 -0.184 0.000 0.291 78 I C 0.824 176.974 176.117 0.055 0.000 1.004 78 I CA 0.189 61.461 61.300 -0.046 0.000 1.311 78 I CB 1.589 39.569 38.000 -0.035 0.000 1.401 78 I HN 0.573 nan 8.210 nan 0.000 0.491 79 S N 5.290 121.048 115.700 0.097 0.000 4.139 79 S HA 0.537 4.896 4.470 -0.184 0.000 0.215 79 S C 0.505 175.231 174.600 0.209 0.000 1.390 79 S CA -0.416 57.907 58.200 0.205 0.000 0.885 79 S CB -0.156 63.256 63.200 0.354 0.000 1.560 79 S HN 0.962 nan 8.310 nan 0.000 0.449 80 G N 0.883 109.774 108.800 0.152 0.000 2.355 80 G HA2 0.409 4.258 3.960 -0.184 0.000 0.296 80 G HA3 0.409 4.258 3.960 -0.184 0.000 0.296 80 G C -0.468 174.487 174.900 0.092 0.000 1.507 80 G CA -0.606 44.577 45.100 0.138 0.000 0.823 80 G HN 0.462 nan 8.290 nan 0.000 0.569 81 S N -0.592 115.156 115.700 0.080 0.000 2.592 81 S HA 0.407 4.766 4.470 -0.184 0.000 0.256 81 S C 2.037 176.669 174.600 0.053 0.000 1.369 81 S CA 1.045 59.285 58.200 0.066 0.000 0.984 81 S CB 0.686 63.926 63.200 0.067 0.000 0.919 81 S HN 2.140 nan 8.310 nan 0.000 0.576 82 G N 0.009 108.836 108.800 0.046 0.000 2.469 82 G HA2 -0.228 3.621 3.960 -0.184 0.000 0.220 82 G HA3 -0.228 3.621 3.960 -0.184 0.000 0.220 82 G C 1.518 176.449 174.900 0.052 0.000 1.136 82 G CA 1.485 46.620 45.100 0.058 0.000 0.759 82 G HN 1.297 nan 8.290 nan 0.000 0.562 83 H N -1.761 117.325 119.070 0.027 0.000 2.548 83 H HA 0.205 4.650 4.556 -0.184 0.000 0.265 83 H C 2.503 177.814 175.328 -0.028 0.000 0.969 83 H CA 1.267 57.328 56.048 0.021 0.000 1.155 83 H CB -0.661 29.171 29.762 0.116 0.000 1.394 83 H HN 0.448 nan 8.280 nan 0.000 0.570 84 C N 0.530 119.825 119.300 -0.009 0.000 2.475 84 C HA 0.312 4.661 4.460 -0.184 0.000 0.279 84 C C 3.274 178.224 174.990 -0.066 0.000 1.322 84 C CA 1.371 60.388 59.018 -0.003 0.000 1.734 84 C CB -1.391 26.382 27.740 0.055 0.000 2.005 84 C HN 0.832 nan 8.230 nan 0.000 0.495 85 A N 0.355 123.103 122.820 -0.119 0.000 1.933 85 A HA -0.115 4.095 4.320 -0.184 0.000 0.218 85 A C 2.032 179.331 177.584 -0.475 0.000 1.175 85 A CA 1.833 53.740 52.037 -0.217 0.000 0.628 85 A CB -0.792 18.128 19.000 -0.132 0.000 0.814 85 A HN 0.590 nan 8.150 nan 0.000 0.444 86 L N 0.157 120.949 121.223 -0.719 0.000 1.989 86 L HA -0.193 4.037 4.340 -0.184 0.000 0.211 86 L C 2.215 178.931 176.870 -0.257 0.000 1.071 86 L CA 2.778 57.215 54.840 -0.670 0.000 0.749 86 L CB -0.967 40.856 42.059 -0.394 0.000 0.890 86 L HN 0.591 nan 8.230 nan 0.000 0.431 87 E N -0.879 119.233 120.200 -0.147 0.000 2.085 87 E HA -0.251 3.988 4.350 -0.184 0.000 0.194 87 E C 2.105 178.680 176.600 -0.042 0.000 0.994 87 E CA 1.225 57.586 56.400 -0.064 0.000 0.801 87 E CB -0.216 29.472 29.700 -0.019 0.000 0.743 87 E HN 0.646 nan 8.360 nan 0.000 0.453 88 A N 1.138 123.933 122.820 -0.043 0.000 1.908 88 A HA -0.197 4.013 4.320 -0.184 0.000 0.218 88 A C 2.378 179.995 177.584 0.056 0.000 1.181 88 A CA 2.015 54.056 52.037 0.005 0.000 0.627 88 A CB -0.839 18.169 19.000 0.013 0.000 0.818 88 A HN 0.410 nan 8.150 nan 0.000 0.445 89 A N -0.318 122.528 122.820 0.044 0.000 1.877 89 A HA -0.053 4.157 4.320 -0.184 0.000 0.216 89 A C 2.194 179.813 177.584 0.059 0.000 1.186 89 A CA 1.617 53.740 52.037 0.143 0.000 0.620 89 A CB -0.601 18.422 19.000 0.039 0.000 0.822 89 A HN 0.489 nan 8.150 nan 0.000 0.443 90 L N -0.507 120.690 121.223 -0.043 0.000 2.095 90 L HA -0.092 4.138 4.340 -0.184 0.000 0.204 90 L C 2.403 179.224 176.870 -0.082 0.000 1.080 90 L CA 0.823 55.586 54.840 -0.129 0.000 0.759 90 L CB -0.592 41.351 42.059 -0.194 0.000 0.914 90 L HN 0.228 nan 8.230 nan 0.000 0.439 91 V N 0.058 119.955 119.914 -0.028 0.000 2.594 91 V HA -0.209 3.800 4.120 -0.184 0.000 0.253 91 V C 2.038 178.105 176.094 -0.045 0.000 1.069 91 V CA 1.548 63.850 62.300 0.005 0.000 1.082 91 V CB -0.702 31.150 31.823 0.049 0.000 0.680 91 V HN 0.499 nan 8.190 nan 0.000 0.469 92 N N -0.037 118.633 118.700 -0.049 0.000 2.368 92 N HA -0.006 4.623 4.740 -0.184 0.000 0.178 92 N C 1.834 177.297 175.510 -0.079 0.000 1.021 92 N CA 1.030 54.026 53.050 -0.089 0.000 0.875 92 N CB 0.251 38.664 38.487 -0.122 0.000 1.020 92 N HN 0.350 nan 8.380 nan 0.000 0.433 93 V N 2.079 121.973 119.914 -0.033 0.000 2.379 93 V HA -0.036 3.974 4.120 -0.184 0.000 0.245 93 V C 1.217 177.284 176.094 -0.045 0.000 1.044 93 V CA 0.952 63.244 62.300 -0.014 0.000 1.036 93 V CB -0.157 31.692 31.823 0.043 0.000 0.664 93 V HN 0.141 nan 8.190 nan 0.000 0.453 94 L N 0.582 121.754 121.223 -0.085 0.000 2.312 94 L HA 0.370 4.600 4.340 -0.184 0.000 0.281 94 L C 0.107 176.941 176.870 -0.062 0.000 1.070 94 L CA 0.073 54.861 54.840 -0.086 0.000 0.805 94 L CB 1.017 42.977 42.059 -0.165 0.000 1.174 94 L HN 0.243 nan 8.230 nan 0.000 0.434 95 E N 3.319 123.497 120.200 -0.038 0.000 2.222 95 E HA 0.363 4.603 4.350 -0.184 0.000 0.267 95 E C -2.378 174.231 176.600 0.014 0.000 0.963 95 E CA -2.104 54.272 56.400 -0.039 0.000 0.837 95 E CB 1.358 31.036 29.700 -0.036 0.000 1.183 95 E HN 0.303 nan 8.360 nan 0.000 0.403 96 P HA -0.058 nan 4.420 nan 0.000 0.261 96 P C 0.451 177.785 177.300 0.057 0.000 1.183 96 P CA 1.167 64.317 63.100 0.083 0.000 0.761 96 P CB 0.281 32.047 31.700 0.111 0.000 0.785 97 G N 2.210 111.046 108.800 0.061 0.000 2.213 97 G HA2 -0.193 3.657 3.960 -0.184 0.000 0.236 97 G HA3 -0.193 3.657 3.960 -0.184 0.000 0.236 97 G C -0.055 174.888 174.900 0.071 0.000 0.991 97 G CA -0.367 44.769 45.100 0.060 0.000 0.629 97 G HN 0.492 nan 8.290 nan 0.000 0.517 98 D N 1.092 121.533 120.400 0.068 0.000 2.425 98 D HA 0.446 4.975 4.640 -0.184 0.000 0.247 98 D C 0.601 176.978 176.300 0.128 0.000 1.147 98 D CA 0.674 54.726 54.000 0.087 0.000 0.879 98 D CB 1.464 42.301 40.800 0.061 0.000 1.179 98 D HN 0.201 nan 8.370 nan 0.000 0.456 99 S N 2.387 118.192 115.700 0.176 0.000 2.505 99 S HA 0.252 4.611 4.470 -0.184 0.000 0.276 99 S C -0.822 173.965 174.600 0.312 0.000 1.274 99 S CA -0.521 57.834 58.200 0.258 0.000 1.053 99 S CB -0.123 63.266 63.200 0.315 0.000 0.919 99 S HN 0.302 nan 8.310 nan 0.000 0.490 100 F N 6.641 126.629 119.950 0.064 0.000 2.496 100 F HA 0.579 4.992 4.527 -0.190 0.000 0.341 100 F C -1.296 174.536 175.800 0.053 0.000 1.134 100 F CA -1.618 56.410 58.000 0.047 0.000 0.968 100 F CB 1.033 40.030 39.000 -0.004 0.000 1.205 100 F HN 0.490 nan 8.300 nan 0.000 0.436 101 L N 7.181 128.375 121.223 -0.049 0.000 2.275 101 L HA 0.718 4.947 4.340 -0.184 0.000 0.288 101 L C -1.267 175.364 176.870 -0.398 0.000 1.046 101 L CA -0.406 54.329 54.840 -0.174 0.000 0.805 101 L CB 1.339 43.407 42.059 0.016 0.000 1.193 101 L HN 0.414 nan 8.230 nan 0.000 0.426 102 V N 3.933 123.600 119.914 -0.411 0.000 2.540 102 V HA 0.511 4.521 4.120 -0.184 0.000 0.302 102 V C 0.646 176.637 176.094 -0.172 0.000 1.035 102 V CA -0.674 61.434 62.300 -0.320 0.000 0.873 102 V CB 1.531 33.080 31.823 -0.457 0.000 0.992 102 V HN 0.858 nan 8.190 nan 0.000 0.428 103 G N 3.230 111.993 108.800 -0.061 0.000 2.821 103 G HA2 0.440 4.290 3.960 -0.184 0.000 0.289 103 G HA3 0.440 4.290 3.960 -0.184 0.000 0.289 103 G C 0.441 175.470 174.900 0.214 0.000 0.771 103 G CA 0.239 45.203 45.100 -0.226 0.000 1.908 103 G HN 1.100 nan 8.290 nan 0.000 0.539 104 A N 3.471 126.401 122.820 0.184 0.000 2.922 104 A HA 0.345 4.555 4.320 -0.184 0.000 0.298 104 A C 1.006 178.733 177.584 0.239 0.000 1.588 104 A CA -0.725 51.422 52.037 0.183 0.000 1.288 104 A CB -0.113 18.927 19.000 0.066 0.000 1.130 104 A HN 0.678 nan 8.150 nan 0.000 0.557 105 N N 1.361 120.211 118.700 0.250 0.000 2.305 105 N HA 0.382 5.012 4.740 -0.184 0.000 0.248 105 N C 0.129 175.685 175.510 0.075 0.000 1.290 105 N CA 0.444 53.576 53.050 0.136 0.000 0.873 105 N CB 0.572 39.100 38.487 0.070 0.000 1.261 105 N HN 0.698 nan 8.380 nan 0.000 0.504 106 G N 0.025 108.854 108.800 0.048 0.000 2.317 106 G HA2 0.151 4.000 3.960 -0.184 0.000 0.293 106 G HA3 0.151 4.000 3.960 -0.184 0.000 0.293 106 G C -0.225 174.591 174.900 -0.141 0.000 1.287 106 G CA -0.467 44.604 45.100 -0.047 0.000 0.850 106 G HN 0.065 nan 8.290 nan 0.000 0.515 107 I N -0.520 119.822 120.570 -0.380 0.000 2.394 107 I HA 0.021 4.081 4.170 -0.184 0.000 0.251 107 I C 2.146 177.960 176.117 -0.505 0.000 1.136 107 I CA 1.198 62.162 61.300 -0.559 0.000 1.425 107 I CB -0.047 37.463 38.000 -0.816 0.000 1.079 107 I HN 0.634 nan 8.210 nan 0.000 0.425 108 W N 0.340 121.704 121.300 0.107 0.000 2.418 108 W HA 0.008 4.666 4.660 -0.002 0.000 0.292 108 W C 2.541 179.089 176.519 0.048 0.000 1.213 108 W CA 0.697 58.139 57.345 0.163 0.000 1.283 108 W CB -1.032 28.619 29.460 0.317 0.000 1.119 108 W HN 0.106 nan 8.180 nan 0.000 0.542 109 G N 0.559 109.553 108.800 0.323 0.000 2.446 109 G HA2 -0.286 3.564 3.960 -0.184 0.000 0.217 109 G HA3 -0.286 3.564 3.960 -0.184 0.000 0.217 109 G C 1.376 176.227 174.900 -0.083 0.000 1.168 109 G CA 1.064 46.233 45.100 0.115 0.000 0.771 109 G HN 0.293 nan 8.290 nan 0.000 0.551 110 Q N -0.288 119.480 119.800 -0.054 0.000 2.061 110 Q HA -0.103 4.127 4.340 -0.184 0.000 0.204 110 Q C 2.909 178.859 176.000 -0.083 0.000 0.984 110 Q CA 0.989 56.743 55.803 -0.081 0.000 0.846 110 Q CB -0.165 28.512 28.738 -0.103 0.000 0.902 110 Q HN 0.228 nan 8.270 nan 0.000 0.421 111 R N 0.294 120.754 120.500 -0.067 0.000 2.081 111 R HA -0.081 4.148 4.340 -0.184 0.000 0.235 111 R C 2.156 178.424 176.300 -0.053 0.000 1.131 111 R CA 1.341 57.431 56.100 -0.016 0.000 0.960 111 R CB -0.960 29.410 30.300 0.116 0.000 0.856 111 R HN 0.291 nan 8.270 nan 0.000 0.436 112 A N 0.723 123.435 122.820 -0.180 0.000 1.902 112 A HA -0.109 4.101 4.320 -0.184 0.000 0.217 112 A C 2.521 180.108 177.584 0.006 0.000 1.181 112 A CA 1.582 53.491 52.037 -0.213 0.000 0.623 112 A CB -0.619 17.913 19.000 -0.781 0.000 0.818 112 A HN 0.095 nan 8.150 nan 0.000 0.443 113 V N 0.691 120.555 119.914 -0.084 0.000 2.252 113 V HA -0.297 3.713 4.120 -0.184 0.000 0.249 113 V C 2.475 178.570 176.094 0.001 0.000 1.056 113 V CA 2.489 64.760 62.300 -0.049 0.000 1.022 113 V CB -0.798 30.969 31.823 -0.092 0.000 0.641 113 V HN 0.647 nan 8.190 nan 0.000 0.445 114 D N 0.108 120.496 120.400 -0.020 0.000 2.087 114 D HA -0.177 4.353 4.640 -0.184 0.000 0.192 114 D C 2.010 178.309 176.300 -0.002 0.000 0.993 114 D CA 1.871 55.862 54.000 -0.015 0.000 0.828 114 D CB -0.244 40.543 40.800 -0.022 0.000 0.968 114 D HN 0.440 nan 8.370 nan 0.000 0.448 115 I N 0.601 121.175 120.570 0.006 0.000 2.127 115 I HA -0.211 3.848 4.170 -0.184 0.000 0.241 115 I C 2.656 178.783 176.117 0.017 0.000 1.075 115 I CA 1.435 62.737 61.300 0.004 0.000 1.334 115 I CB -0.746 37.250 38.000 -0.008 0.000 1.040 115 I HN 0.093 nan 8.210 nan 0.000 0.405 116 G N 0.372 109.219 108.800 0.078 0.000 2.513 116 G HA2 -0.294 3.556 3.960 -0.184 0.000 0.219 116 G HA3 -0.294 3.556 3.960 -0.184 0.000 0.219 116 G C 1.527 176.471 174.900 0.072 0.000 1.160 116 G CA 1.133 46.307 45.100 0.123 0.000 0.767 116 G HN 0.451 nan 8.290 nan 0.000 0.571 117 E N -0.019 120.206 120.200 0.043 0.000 2.051 117 E HA -0.077 4.163 4.350 -0.184 0.000 0.192 117 E C 2.762 179.350 176.600 -0.020 0.000 0.991 117 E CA 0.611 57.013 56.400 0.003 0.000 0.799 117 E CB -0.128 29.562 29.700 -0.015 0.000 0.748 117 E HN 0.327 nan 8.360 nan 0.000 0.449 118 R N 0.563 121.043 120.500 -0.034 0.000 2.170 118 R HA -0.140 4.090 4.340 -0.184 0.000 0.242 118 R C 2.266 178.492 176.300 -0.123 0.000 1.145 118 R CA 1.434 57.486 56.100 -0.081 0.000 0.984 118 R CB -0.436 29.818 30.300 -0.077 0.000 0.869 118 R HN 0.381 nan 8.270 nan 0.000 0.455 119 I N -4.286 116.266 120.570 -0.031 0.000 3.941 119 I HA 0.423 4.483 4.170 -0.184 0.000 0.335 119 I C 0.729 176.960 176.117 0.191 0.000 1.402 119 I CA 0.379 61.730 61.300 0.085 0.000 1.112 119 I CB 1.022 39.142 38.000 0.200 0.000 1.043 119 I HN 0.149 nan 8.210 nan 0.000 0.395 120 G N 1.270 110.118 108.800 0.080 0.000 2.176 120 G HA2 -0.173 3.676 3.960 -0.184 0.000 0.232 120 G HA3 -0.173 3.676 3.960 -0.184 0.000 0.232 120 G C 0.433 175.373 174.900 0.067 0.000 0.986 120 G CA -0.131 45.023 45.100 0.090 0.000 0.643 120 G HN 0.895 nan 8.290 nan 0.000 0.522 121 A N -0.180 122.674 122.820 0.057 0.000 2.366 121 A HA 0.666 4.876 4.320 -0.184 0.000 0.249 121 A C 1.407 178.994 177.584 0.004 0.000 1.084 121 A CA 1.104 53.170 52.037 0.048 0.000 0.794 121 A CB 0.121 19.184 19.000 0.106 0.000 1.034 121 A HN 1.366 nan 8.150 nan 0.000 0.491 122 R N -1.417 119.051 120.500 -0.054 0.000 3.407 122 R HA -0.121 4.109 4.340 -0.184 0.000 0.277 122 R C -0.871 175.213 176.300 -0.360 0.000 1.119 122 R CA 0.664 56.680 56.100 -0.139 0.000 0.750 122 R CB -3.078 27.224 30.300 0.003 0.000 1.258 122 R HN 0.561 nan 8.270 nan 0.000 0.432 123 V N 2.689 122.364 119.914 -0.398 0.000 2.407 123 V HA 0.320 4.330 4.120 -0.184 0.000 0.278 123 V C 0.714 176.402 176.094 -0.677 0.000 1.037 123 V CA -0.494 61.564 62.300 -0.404 0.000 0.900 123 V CB 1.660 33.388 31.823 -0.157 0.000 0.983 123 V HN 0.219 nan 8.190 nan 0.000 0.459 124 H N 4.934 123.837 119.070 -0.278 0.000 2.786 124 H HA 0.362 4.808 4.556 -0.183 0.000 0.284 124 H C -2.663 172.478 175.328 -0.311 0.000 1.104 124 H CA -2.386 53.421 56.048 -0.402 0.000 1.339 124 H CB 1.452 30.728 29.762 -0.809 0.000 1.427 124 H HN 0.437 nan 8.280 nan 0.000 0.497 125 P HA 0.178 nan 4.420 nan 0.000 0.279 125 P C -0.006 177.274 177.300 -0.034 0.000 1.239 125 P CA -0.523 62.514 63.100 -0.105 0.000 0.789 125 P CB 1.128 32.784 31.700 -0.073 0.000 0.933 126 M N 2.292 121.873 119.600 -0.032 0.000 2.385 126 M HA 0.188 4.558 4.480 -0.184 0.000 0.346 126 M C -0.538 175.863 176.300 0.169 0.000 1.180 126 M CA 0.037 55.358 55.300 0.036 0.000 1.154 126 M CB 0.089 32.611 32.600 -0.132 0.000 1.251 126 M HN 0.192 nan 8.290 nan 0.000 0.430 127 T N 4.143 118.774 114.554 0.129 0.000 2.794 127 T HA 0.360 4.600 4.350 -0.184 0.000 0.296 127 T C -0.266 174.504 174.700 0.116 0.000 0.949 127 T CA -0.177 61.992 62.100 0.115 0.000 1.101 127 T CB 0.523 69.423 68.868 0.055 0.000 0.905 127 T HN 0.484 nan 8.240 nan 0.000 0.516 128 K N 2.329 122.785 120.400 0.094 0.000 2.422 128 K HA 0.290 4.499 4.320 -0.184 0.000 0.251 128 K C -0.868 175.724 176.600 -0.014 0.000 0.933 128 K CA -1.014 55.269 56.287 -0.007 0.000 0.798 128 K CB 1.826 34.224 32.500 -0.171 0.000 1.238 128 K HN 0.492 nan 8.250 nan 0.000 0.428 129 D N 3.522 123.908 120.400 -0.024 0.000 2.419 129 D HA 0.025 4.555 4.640 -0.184 0.000 0.236 129 D C -2.148 174.162 176.300 0.016 0.000 1.165 129 D CA -0.809 53.190 54.000 -0.001 0.000 0.882 129 D CB 0.414 41.211 40.800 -0.004 0.000 1.201 129 D HN 0.204 nan 8.370 nan 0.000 0.443 130 P HA 0.067 nan 4.420 nan 0.000 0.264 130 P C 0.734 178.173 177.300 0.231 0.000 1.193 130 P CA 0.229 63.397 63.100 0.113 0.000 0.763 130 P CB 0.698 32.456 31.700 0.096 0.000 0.810 131 G N 1.693 110.621 108.800 0.214 0.000 2.195 131 G HA2 -0.125 3.725 3.960 -0.184 0.000 0.224 131 G HA3 -0.125 3.725 3.960 -0.184 0.000 0.224 131 G C 0.437 175.357 174.900 0.033 0.000 0.990 131 G CA -0.183 45.023 45.100 0.176 0.000 0.639 131 G HN 0.895 nan 8.290 nan 0.000 0.514 132 G N 0.028 108.816 108.800 -0.019 0.000 2.502 132 G HA2 0.702 4.552 3.960 -0.184 0.000 0.305 132 G HA3 0.702 4.552 3.960 -0.184 0.000 0.305 132 G C -0.205 174.617 174.900 -0.130 0.000 1.190 132 G CA 0.233 45.267 45.100 -0.110 0.000 0.933 132 G HN 1.192 nan 8.290 nan 0.000 0.503 133 H N -1.674 117.209 119.070 -0.312 0.000 2.960 133 H HA 0.435 4.880 4.556 -0.186 0.000 0.338 133 H C -1.763 173.277 175.328 -0.479 0.000 1.261 133 H CA -0.963 54.868 56.048 -0.362 0.000 1.136 133 H CB 0.984 30.665 29.762 -0.134 0.000 1.875 133 H HN 0.432 nan 8.280 nan 0.000 0.550 134 Y N 0.698 120.990 120.300 -0.013 0.000 2.361 134 Y HA 0.362 4.798 4.550 -0.189 0.000 0.332 134 Y C 1.072 177.093 175.900 0.202 0.000 1.101 134 Y CA -0.411 57.689 58.100 -0.000 0.000 1.137 134 Y CB 1.894 40.367 38.460 0.022 0.000 1.207 134 Y HN 0.757 nan 8.280 nan 0.000 0.463 135 T N -0.711 114.018 114.554 0.292 0.000 2.927 135 T HA 0.217 4.457 4.350 -0.184 0.000 0.281 135 T C 0.898 175.749 174.700 0.252 0.000 0.998 135 T CA -0.793 61.478 62.100 0.285 0.000 1.019 135 T CB 0.982 69.905 68.868 0.091 0.000 1.061 135 T HN 0.446 nan 8.240 nan 0.000 0.518 136 L N 1.603 122.784 121.223 -0.069 0.000 2.013 136 L HA -0.082 4.148 4.340 -0.184 0.000 0.212 136 L C 3.497 180.298 176.870 -0.114 0.000 1.073 136 L CA 2.619 57.262 54.840 -0.329 0.000 0.753 136 L CB -2.007 39.828 42.059 -0.374 0.000 0.890 136 L HN 1.028 nan 8.230 nan 0.000 0.432 137 Q N -0.516 119.254 119.800 -0.050 0.000 2.096 137 Q HA -0.260 3.969 4.340 -0.184 0.000 0.204 137 Q C 2.141 178.136 176.000 -0.008 0.000 0.982 137 Q CA 2.002 57.788 55.803 -0.029 0.000 0.850 137 Q CB -0.899 27.829 28.738 -0.017 0.000 0.901 137 Q HN 0.673 nan 8.270 nan 0.000 0.422 138 E N -0.347 119.877 120.200 0.041 0.000 2.047 138 E HA -0.078 4.162 4.350 -0.184 0.000 0.191 138 E C 2.169 178.795 176.600 0.044 0.000 0.987 138 E CA 1.146 57.586 56.400 0.067 0.000 0.799 138 E CB -0.056 29.735 29.700 0.152 0.000 0.752 138 E HN 0.422 nan 8.360 nan 0.000 0.449 139 V N 1.396 121.359 119.914 0.081 0.000 2.295 139 V HA -0.280 3.730 4.120 -0.184 0.000 0.246 139 V C 2.380 178.421 176.094 -0.089 0.000 1.049 139 V CA 2.151 64.472 62.300 0.034 0.000 1.024 139 V CB -0.447 31.497 31.823 0.203 0.000 0.648 139 V HN 0.302 nan 8.190 nan 0.000 0.447 140 E N 0.177 120.303 120.200 -0.122 0.000 2.085 140 E HA -0.287 3.953 4.350 -0.184 0.000 0.194 140 E C 2.128 178.573 176.600 -0.259 0.000 0.994 140 E CA 1.878 58.132 56.400 -0.243 0.000 0.801 140 E CB -0.131 29.490 29.700 -0.132 0.000 0.743 140 E HN 0.703 nan 8.360 nan 0.000 0.453 141 E N -0.652 119.463 120.200 -0.141 0.000 2.077 141 E HA -0.135 4.105 4.350 -0.184 0.000 0.193 141 E C 2.055 178.551 176.600 -0.174 0.000 0.989 141 E CA 0.852 57.174 56.400 -0.130 0.000 0.800 141 E CB -0.228 29.427 29.700 -0.074 0.000 0.746 141 E HN 0.459 nan 8.360 nan 0.000 0.452 142 G N 0.920 109.642 108.800 -0.131 0.000 2.422 142 G HA2 -0.216 3.634 3.960 -0.184 0.000 0.218 142 G HA3 -0.216 3.634 3.960 -0.184 0.000 0.218 142 G C 1.544 176.366 174.900 -0.129 0.000 1.146 142 G CA 0.379 45.427 45.100 -0.087 0.000 0.769 142 G HN 0.082 nan 8.290 nan 0.000 0.547 143 L N 0.443 121.520 121.223 -0.243 0.000 2.072 143 L HA 0.035 4.265 4.340 -0.184 0.000 0.205 143 L C 3.345 180.001 176.870 -0.357 0.000 1.079 143 L CA 0.992 55.623 54.840 -0.349 0.000 0.752 143 L CB -0.305 41.345 42.059 -0.683 0.000 0.906 143 L HN 0.292 nan 8.230 nan 0.000 0.436 144 A N -0.906 121.669 122.820 -0.410 0.000 1.968 144 A HA -0.217 3.992 4.320 -0.184 0.000 0.217 144 A C 2.249 179.768 177.584 -0.109 0.000 1.169 144 A CA 1.361 53.331 52.037 -0.111 0.000 0.638 144 A CB -0.378 18.606 19.000 -0.026 0.000 0.812 144 A HN 0.460 nan 8.150 nan 0.000 0.446 145 Q N -1.331 118.318 119.800 -0.250 0.000 2.096 145 Q HA -0.147 4.082 4.340 -0.184 0.000 0.197 145 Q C 1.336 177.080 176.000 -0.427 0.000 0.964 145 Q CA 1.542 57.111 55.803 -0.391 0.000 0.838 145 Q CB -0.012 28.347 28.738 -0.631 0.000 0.906 145 Q HN 0.899 nan 8.270 nan 0.000 0.444 146 H N -0.813 118.163 119.070 -0.156 0.000 2.740 146 H HA 0.235 4.681 4.556 -0.183 0.000 0.265 146 H C -0.430 174.848 175.328 -0.083 0.000 0.978 146 H CA -0.145 55.755 56.048 -0.245 0.000 1.198 146 H CB 0.678 30.187 29.762 -0.422 0.000 1.467 146 H HN 0.050 nan 8.280 nan 0.000 0.511 147 K N 1.105 121.547 120.400 0.070 0.000 3.451 147 K HA -0.133 4.076 4.320 -0.184 0.000 0.273 147 K C -2.768 173.923 176.600 0.152 0.000 0.944 147 K CA 0.103 56.460 56.287 0.117 0.000 0.734 147 K CB -1.153 31.411 32.500 0.106 0.000 1.437 147 K HN 0.389 nan 8.250 nan 0.000 0.454 148 P HA 0.077 nan 4.420 nan 0.000 0.276 148 P C 0.769 178.183 177.300 0.190 0.000 1.252 148 P CA -0.525 62.700 63.100 0.207 0.000 0.802 148 P CB 1.239 33.073 31.700 0.223 0.000 1.035 149 V N 0.251 120.282 119.914 0.195 0.000 2.649 149 V HA -0.000 4.009 4.120 -0.184 0.000 0.248 149 V C 1.035 177.241 176.094 0.187 0.000 1.054 149 V CA 1.240 63.639 62.300 0.165 0.000 1.073 149 V CB -0.430 31.470 31.823 0.129 0.000 0.699 149 V HN 0.397 nan 8.190 nan 0.000 0.463 150 L N -0.273 121.102 121.223 0.252 0.000 2.445 150 L HA 0.687 4.917 4.340 -0.184 0.000 0.262 150 L C -1.360 175.751 176.870 0.401 0.000 0.974 150 L CA -0.650 54.371 54.840 0.302 0.000 0.822 150 L CB 2.058 44.265 42.059 0.245 0.000 1.339 150 L HN 0.038 nan 8.230 nan 0.000 0.409 151 L N 3.900 125.312 121.223 0.315 0.000 2.362 151 L HA 0.633 4.862 4.340 -0.184 0.000 0.275 151 L C -1.613 175.438 176.870 0.302 0.000 0.998 151 L CA -0.220 54.762 54.840 0.237 0.000 0.820 151 L CB 1.592 43.709 42.059 0.097 0.000 1.270 151 L HN 0.595 nan 8.230 nan 0.000 0.415 152 F N 5.901 125.931 119.950 0.133 0.000 2.420 152 F HA 0.723 5.136 4.527 -0.190 0.000 0.342 152 F C -1.509 174.281 175.800 -0.017 0.000 1.113 152 F CA -0.509 57.573 58.000 0.136 0.000 1.059 152 F CB 0.943 40.092 39.000 0.249 0.000 1.128 152 F HN 0.387 nan 8.300 nan 0.000 0.475 153 L N 5.510 126.249 121.223 -0.807 0.000 2.410 153 L HA 0.382 4.612 4.340 -0.184 0.000 0.270 153 L C -0.532 175.793 176.870 -0.909 0.000 0.983 153 L CA -0.814 53.597 54.840 -0.715 0.000 0.822 153 L CB 2.515 44.293 42.059 -0.469 0.000 1.285 153 L HN 0.580 nan 8.230 nan 0.000 0.409 154 T N 1.126 115.351 114.554 -0.547 0.000 2.761 154 T HA 0.095 4.335 4.350 -0.184 0.000 0.296 154 T C 0.897 175.517 174.700 -0.134 0.000 0.934 154 T CA -0.062 61.882 62.100 -0.259 0.000 1.091 154 T CB 0.773 69.710 68.868 0.114 0.000 0.896 154 T HN 0.567 nan 8.240 nan 0.000 0.515 155 H N 3.043 121.941 119.070 -0.287 0.000 2.268 155 H HA 0.077 4.523 4.556 -0.183 0.000 0.304 155 H C 1.327 176.556 175.328 -0.164 0.000 1.064 155 H CA 0.524 56.426 56.048 -0.243 0.000 1.316 155 H CB 0.095 29.684 29.762 -0.289 0.000 1.386 155 H HN 0.679 nan 8.280 nan 0.000 0.496 156 G N 1.195 109.837 108.800 -0.263 0.000 2.607 156 G HA2 0.135 3.984 3.960 -0.184 0.000 0.332 156 G HA3 0.135 3.984 3.960 -0.184 0.000 0.332 156 G C -1.057 173.818 174.900 -0.042 0.000 1.046 156 G CA -0.426 44.531 45.100 -0.237 0.000 1.099 156 G HN 0.322 nan 8.290 nan 0.000 0.451 157 E N 1.835 122.057 120.200 0.037 0.000 1.932 157 E HA 0.177 4.417 4.350 -0.184 0.000 0.275 157 E C 1.460 178.161 176.600 0.168 0.000 1.159 157 E CA -0.226 56.284 56.400 0.182 0.000 0.905 157 E CB 0.446 30.237 29.700 0.152 0.000 1.059 157 E HN 0.359 nan 8.360 nan 0.000 0.400 158 S N 1.731 117.605 115.700 0.290 0.000 2.496 158 S HA -0.117 4.242 4.470 -0.184 0.000 0.224 158 S C 1.706 176.399 174.600 0.155 0.000 0.996 158 S CA 0.564 58.894 58.200 0.217 0.000 0.927 158 S CB -0.210 63.147 63.200 0.262 0.000 0.774 158 S HN 0.415 nan 8.310 nan 0.000 0.524 159 S N 2.072 117.843 115.700 0.119 0.000 2.428 159 S HA -0.075 4.285 4.470 -0.184 0.000 0.230 159 S C 1.846 176.380 174.600 -0.110 0.000 1.014 159 S CA 1.165 59.324 58.200 -0.069 0.000 0.957 159 S CB -0.986 62.081 63.200 -0.221 0.000 0.784 159 S HN 0.769 nan 8.310 nan 0.000 0.499 160 T N -3.702 110.830 114.554 -0.037 0.000 2.985 160 T HA 0.515 4.754 4.350 -0.184 0.000 0.254 160 T C 1.466 176.198 174.700 0.054 0.000 1.021 160 T CA 0.608 62.692 62.100 -0.026 0.000 0.957 160 T CB 0.008 68.911 68.868 0.058 0.000 1.047 160 T HN 1.233 nan 8.240 nan 0.000 0.511 161 G N 1.008 109.836 108.800 0.047 0.000 2.160 161 G HA2 -0.178 3.672 3.960 -0.184 0.000 0.244 161 G HA3 -0.178 3.672 3.960 -0.184 0.000 0.244 161 G C -0.096 174.833 174.900 0.049 0.000 1.022 161 G CA 0.011 45.145 45.100 0.057 0.000 0.741 161 G HN 0.737 nan 8.290 nan 0.000 0.508 162 V N 0.661 120.598 119.914 0.039 0.000 2.435 162 V HA 0.639 4.649 4.120 -0.184 0.000 0.290 162 V C 0.342 176.408 176.094 -0.045 0.000 1.030 162 V CA -0.832 61.473 62.300 0.009 0.000 0.881 162 V CB 1.730 33.576 31.823 0.038 0.000 0.983 162 V HN 0.426 nan 8.190 nan 0.000 0.445 163 L N 5.180 126.350 121.223 -0.087 0.000 2.270 163 L HA 0.494 4.724 4.340 -0.184 0.000 0.286 163 L C 0.043 176.843 176.870 -0.117 0.000 1.059 163 L CA -0.118 54.641 54.840 -0.135 0.000 0.839 163 L CB 1.147 43.120 42.059 -0.142 0.000 1.221 163 L HN 0.782 nan 8.230 nan 0.000 0.431 164 Q N 6.883 126.650 119.800 -0.056 0.000 2.296 164 Q HA 0.390 4.619 4.340 -0.184 0.000 0.262 164 Q C -2.392 173.610 176.000 0.004 0.000 0.981 164 Q CA -1.360 54.426 55.803 -0.027 0.000 0.905 164 Q CB 0.947 29.679 28.738 -0.011 0.000 1.186 164 Q HN 0.431 nan 8.270 nan 0.000 0.399 165 P HA 0.038 nan 4.420 nan 0.000 0.271 165 P C -0.497 176.837 177.300 0.056 0.000 1.216 165 P CA 0.179 63.311 63.100 0.054 0.000 0.776 165 P CB 0.711 32.489 31.700 0.129 0.000 0.881 166 L N 0.155 121.409 121.223 0.052 0.000 2.717 166 L HA 0.200 4.430 4.340 -0.184 0.000 0.239 166 L C 0.258 177.266 176.870 0.230 0.000 1.086 166 L CA 0.012 54.872 54.840 0.033 0.000 0.897 166 L CB -0.029 41.895 42.059 -0.225 0.000 1.214 166 L HN 0.257 nan 8.230 nan 0.000 0.508 167 D N 1.043 121.539 120.400 0.160 0.000 2.455 167 D HA 0.271 4.800 4.640 -0.184 0.000 0.241 167 D C 1.236 177.563 176.300 0.046 0.000 1.138 167 D CA 1.493 55.540 54.000 0.078 0.000 0.877 167 D CB 1.276 42.089 40.800 0.022 0.000 1.187 167 D HN 0.287 nan 8.370 nan 0.000 0.451 168 G N 1.490 110.271 108.800 -0.033 0.000 2.284 168 G HA2 -0.371 3.479 3.960 -0.184 0.000 0.247 168 G HA3 -0.371 3.479 3.960 -0.184 0.000 0.247 168 G C 1.067 175.848 174.900 -0.198 0.000 1.012 168 G CA 0.135 45.147 45.100 -0.148 0.000 0.618 168 G HN 0.463 nan 8.290 nan 0.000 0.521 169 F N 1.475 121.381 119.950 -0.073 0.000 2.206 169 F HA 0.212 4.632 4.527 -0.178 0.000 0.298 169 F C 2.828 178.538 175.800 -0.151 0.000 1.090 169 F CA 1.749 59.694 58.000 -0.091 0.000 1.323 169 F CB -0.391 38.558 39.000 -0.085 0.000 1.028 169 F HN 0.287 nan 8.300 nan 0.000 0.492 170 G N 0.515 109.307 108.800 -0.014 0.000 2.433 170 G HA2 -0.275 3.575 3.960 -0.184 0.000 0.216 170 G HA3 -0.275 3.575 3.960 -0.184 0.000 0.216 170 G C 1.443 176.043 174.900 -0.500 0.000 1.186 170 G CA 1.075 46.020 45.100 -0.258 0.000 0.779 170 G HN 0.508 nan 8.290 nan 0.000 0.543 171 E N 0.142 120.218 120.200 -0.207 0.000 2.208 171 E HA -0.010 4.230 4.350 -0.184 0.000 0.193 171 E C 2.344 178.916 176.600 -0.047 0.000 0.988 171 E CA 0.711 57.058 56.400 -0.088 0.000 0.828 171 E CB -0.341 29.363 29.700 0.007 0.000 0.763 171 E HN 0.355 nan 8.360 nan 0.000 0.478 172 L N 1.374 122.559 121.223 -0.065 0.000 2.017 172 L HA -0.131 4.098 4.340 -0.184 0.000 0.208 172 L C 2.206 179.130 176.870 0.090 0.000 1.073 172 L CA 1.654 56.497 54.840 0.006 0.000 0.745 172 L CB -0.679 41.330 42.059 -0.082 0.000 0.894 172 L HN 0.309 nan 8.230 nan 0.000 0.432 173 C N -0.323 118.973 119.300 -0.007 0.000 2.413 173 C HA -0.200 4.150 4.460 -0.184 0.000 0.277 173 C C 2.570 177.653 174.990 0.156 0.000 1.228 173 C CA 1.275 60.322 59.018 0.047 0.000 1.731 173 C CB -1.466 26.251 27.740 -0.038 0.000 2.042 173 C HN 0.679 nan 8.230 nan 0.000 0.468 174 H N -0.582 118.557 119.070 0.115 0.000 2.456 174 H HA -0.125 4.321 4.556 -0.184 0.000 0.296 174 H C 2.514 177.886 175.328 0.074 0.000 1.079 174 H CA 0.922 57.022 56.048 0.086 0.000 1.322 174 H CB -0.100 29.697 29.762 0.057 0.000 1.388 174 H HN 0.406 nan 8.280 nan 0.000 0.538 175 R N 0.257 120.869 120.500 0.185 0.000 2.120 175 R HA -0.138 4.092 4.340 -0.184 0.000 0.234 175 R C 0.557 176.831 176.300 -0.043 0.000 1.123 175 R CA 1.186 57.321 56.100 0.058 0.000 0.975 175 R CB 0.093 30.420 30.300 0.045 0.000 0.866 175 R HN 0.389 nan 8.270 nan 0.000 0.446 176 Y N -0.169 120.166 120.300 0.058 0.000 2.571 176 Y HA 0.158 4.598 4.550 -0.182 0.000 0.275 176 Y C 0.057 176.000 175.900 0.072 0.000 1.179 176 Y CA -0.314 57.818 58.100 0.053 0.000 1.242 176 Y CB 0.625 39.110 38.460 0.043 0.000 1.126 176 Y HN -0.143 nan 8.280 nan 0.000 0.524 177 K N -0.800 119.710 120.400 0.184 0.000 3.117 177 K HA -0.224 3.986 4.320 -0.184 0.000 0.269 177 K C -0.756 175.950 176.600 0.177 0.000 1.098 177 K CA 0.465 56.842 56.287 0.150 0.000 0.785 177 K CB -1.982 30.580 32.500 0.103 0.000 1.242 177 K HN 0.380 nan 8.250 nan 0.000 0.491 178 C N 0.241 119.673 119.300 0.220 0.000 2.456 178 C HA 0.688 5.038 4.460 -0.184 0.000 0.325 178 C C -0.055 175.080 174.990 0.242 0.000 1.217 178 C CA -1.184 57.959 59.018 0.208 0.000 1.687 178 C CB 0.520 28.372 27.740 0.187 0.000 2.270 178 C HN 0.410 nan 8.230 nan 0.000 0.499 179 L N 4.741 126.092 121.223 0.214 0.000 2.334 179 L HA 0.480 4.709 4.340 -0.184 0.000 0.277 179 L C -0.235 176.743 176.870 0.180 0.000 1.075 179 L CA -0.557 54.417 54.840 0.223 0.000 0.804 179 L CB 1.107 43.279 42.059 0.190 0.000 1.174 179 L HN 0.496 nan 8.230 nan 0.000 0.438 180 L N 4.552 125.864 121.223 0.149 0.000 2.257 180 L HA 0.458 4.688 4.340 -0.184 0.000 0.290 180 L C -0.706 176.203 176.870 0.065 0.000 1.044 180 L CA -0.218 54.665 54.840 0.072 0.000 0.810 180 L CB 1.236 43.291 42.059 -0.007 0.000 1.193 180 L HN 0.457 nan 8.230 nan 0.000 0.425 181 L N 6.607 127.880 121.223 0.083 0.000 2.307 181 L HA 0.748 4.978 4.340 -0.184 0.000 0.284 181 L C -1.208 175.622 176.870 -0.067 0.000 1.023 181 L CA -0.136 54.754 54.840 0.084 0.000 0.810 181 L CB 1.762 43.971 42.059 0.250 0.000 1.231 181 L HN 0.381 nan 8.230 nan 0.000 0.423 182 V N 4.402 124.224 119.914 -0.154 0.000 2.531 182 V HA 0.339 4.348 4.120 -0.184 0.000 0.301 182 V C -0.826 174.988 176.094 -0.468 0.000 1.034 182 V CA -0.702 61.387 62.300 -0.351 0.000 0.865 182 V CB 1.678 33.289 31.823 -0.354 0.000 0.995 182 V HN 0.798 nan 8.190 nan 0.000 0.424 183 D N 3.451 123.497 120.400 -0.590 0.000 2.336 183 D HA 0.130 4.660 4.640 -0.184 0.000 0.249 183 D C 0.706 176.660 176.300 -0.577 0.000 1.213 183 D CA 0.092 53.599 54.000 -0.823 0.000 0.870 183 D CB 1.557 42.143 40.800 -0.356 0.000 1.076 183 D HN 0.631 nan 8.370 nan 0.000 0.483 184 S N 2.169 117.491 115.700 -0.630 0.000 2.651 184 S HA 0.096 4.456 4.470 -0.184 0.000 0.246 184 S C 1.474 175.903 174.600 -0.286 0.000 1.039 184 S CA -0.473 57.522 58.200 -0.342 0.000 1.013 184 S CB 0.259 63.285 63.200 -0.289 0.000 0.861 184 S HN 0.241 nan 8.310 nan 0.000 0.485 185 V N 1.552 121.248 119.914 -0.362 0.000 2.295 185 V HA -0.096 3.914 4.120 -0.184 0.000 0.246 185 V C 2.877 178.860 176.094 -0.184 0.000 1.049 185 V CA 2.241 64.390 62.300 -0.252 0.000 1.024 185 V CB -1.059 30.570 31.823 -0.323 0.000 0.648 185 V HN 0.748 nan 8.190 nan 0.000 0.447 186 A N -0.205 122.491 122.820 -0.207 0.000 2.195 186 A HA 0.029 4.238 4.320 -0.184 0.000 0.210 186 A C 2.326 179.816 177.584 -0.157 0.000 1.165 186 A CA 1.141 53.096 52.037 -0.136 0.000 0.806 186 A CB -0.178 18.767 19.000 -0.093 0.000 0.847 186 A HN 0.626 nan 8.150 nan 0.000 0.482 187 S N -0.785 114.787 115.700 -0.214 0.000 2.468 187 S HA 0.183 4.543 4.470 -0.184 0.000 0.226 187 S C 0.616 175.102 174.600 -0.190 0.000 1.051 187 S CA -0.117 57.912 58.200 -0.286 0.000 0.943 187 S CB -0.794 62.078 63.200 -0.548 0.000 0.810 187 S HN 0.385 nan 8.310 nan 0.000 0.509 188 L N 3.406 124.567 121.223 -0.104 0.000 2.640 188 L HA 0.388 4.618 4.340 -0.184 0.000 0.280 188 L C 1.311 178.173 176.870 -0.014 0.000 1.229 188 L CA 1.670 56.503 54.840 -0.012 0.000 0.919 188 L CB -0.343 41.756 42.059 0.066 0.000 1.168 188 L HN 0.643 nan 8.230 nan 0.000 0.496 189 G N 2.740 111.585 108.800 0.076 0.000 2.253 189 G HA2 -0.294 3.556 3.960 -0.184 0.000 0.251 189 G HA3 -0.294 3.556 3.960 -0.184 0.000 0.251 189 G C 0.834 175.702 174.900 -0.054 0.000 0.998 189 G CA 0.410 45.555 45.100 0.075 0.000 0.621 189 G HN 1.300 nan 8.290 nan 0.000 0.524 190 G N -1.319 107.331 108.800 -0.250 0.000 2.833 190 G HA2 0.471 4.320 3.960 -0.184 0.000 0.210 190 G HA3 0.471 4.320 3.960 -0.184 0.000 0.210 190 G C 0.375 175.165 174.900 -0.185 0.000 1.139 190 G CA 1.684 46.450 45.100 -0.556 0.000 0.771 190 G HN 1.293 nan 8.290 nan 0.000 0.535 191 T N 0.042 114.419 114.554 -0.295 0.000 2.942 191 T HA 0.497 4.736 4.350 -0.184 0.000 0.327 191 T C -3.108 170.869 174.700 -1.204 0.000 1.360 191 T CA -0.964 60.798 62.100 -0.564 0.000 1.055 191 T CB 2.008 70.658 68.868 -0.363 0.000 1.261 191 T HN -0.201 nan 8.240 nan 0.000 0.485 192 P HA 0.307 nan 4.420 nan 0.000 0.261 192 P C -1.305 175.389 177.300 -1.010 0.000 1.165 192 P CA 0.081 62.093 63.100 -1.814 0.000 0.759 192 P CB 0.190 31.383 31.700 -0.845 0.000 0.772 193 L N 5.310 125.815 121.223 -1.198 0.000 2.641 193 L HA 0.443 4.673 4.340 -0.184 0.000 0.261 193 L C -2.076 174.397 176.870 -0.662 0.000 0.926 193 L CA -0.365 54.080 54.840 -0.658 0.000 0.917 193 L CB 1.162 43.009 42.059 -0.353 0.000 1.361 193 L HN 0.225 nan 8.230 nan 0.000 0.417 194 Y N 5.391 125.624 120.300 -0.112 0.000 2.475 194 Y HA 0.360 4.801 4.550 -0.183 0.000 0.343 194 Y C 0.882 176.744 175.900 -0.064 0.000 1.068 194 Y CA -0.687 57.396 58.100 -0.029 0.000 1.307 194 Y CB 1.567 40.028 38.460 0.001 0.000 1.097 194 Y HN 0.718 nan 8.280 nan 0.000 0.530 195 M N 0.753 120.376 119.600 0.038 0.000 2.073 195 M HA -0.233 4.136 4.480 -0.184 0.000 0.258 195 M C 0.694 177.015 176.300 0.035 0.000 1.070 195 M CA 2.355 57.638 55.300 -0.027 0.000 1.103 195 M CB 0.145 32.706 32.600 -0.063 0.000 1.321 195 M HN 0.641 nan 8.290 nan 0.000 0.405 196 D N -0.591 119.855 120.400 0.076 0.000 2.103 196 D HA -0.140 4.390 4.640 -0.184 0.000 0.199 196 D C 1.994 178.336 176.300 0.070 0.000 0.978 196 D CA 1.222 55.267 54.000 0.075 0.000 0.829 196 D CB -0.418 40.430 40.800 0.080 0.000 0.981 196 D HN 0.373 nan 8.370 nan 0.000 0.464 197 R N 0.546 121.092 120.500 0.077 0.000 2.105 197 R HA -0.113 4.116 4.340 -0.184 0.000 0.239 197 R C 1.511 177.819 176.300 0.014 0.000 1.135 197 R CA 1.313 57.430 56.100 0.029 0.000 0.967 197 R CB 0.012 30.303 30.300 -0.015 0.000 0.861 197 R HN 0.228 nan 8.270 nan 0.000 0.442 198 Q N -0.866 118.957 119.800 0.038 0.000 2.365 198 Q HA 0.144 4.373 4.340 -0.184 0.000 0.203 198 Q C 0.423 176.433 176.000 0.017 0.000 0.929 198 Q CA 0.370 56.182 55.803 0.015 0.000 0.948 198 Q CB 0.976 29.719 28.738 0.008 0.000 1.043 198 Q HN 0.618 nan 8.270 nan 0.000 0.505 199 G N 1.820 110.654 108.800 0.056 0.000 2.273 199 G HA2 -0.283 3.567 3.960 -0.184 0.000 0.280 199 G HA3 -0.283 3.567 3.960 -0.184 0.000 0.280 199 G C 0.003 174.974 174.900 0.118 0.000 1.047 199 G CA -0.007 45.174 45.100 0.135 0.000 0.869 199 G HN 0.347 nan 8.290 nan 0.000 0.502 200 I N 0.063 120.660 120.570 0.045 0.000 2.474 200 I HA 0.184 4.243 4.170 -0.184 0.000 0.287 200 I C 1.075 177.230 176.117 0.062 0.000 1.048 200 I CA -0.423 60.879 61.300 0.004 0.000 1.383 200 I CB 0.793 38.730 38.000 -0.106 0.000 1.412 200 I HN 0.059 nan 8.210 nan 0.000 0.531 201 D N 5.254 125.709 120.400 0.091 0.000 2.259 201 D HA 0.180 4.710 4.640 -0.184 0.000 0.216 201 D C 0.094 176.433 176.300 0.064 0.000 0.961 201 D CA 1.296 55.372 54.000 0.127 0.000 0.878 201 D CB 0.696 41.613 40.800 0.195 0.000 1.009 201 D HN 0.247 nan 8.370 nan 0.000 0.490 202 I N 1.351 121.916 120.570 -0.007 0.000 2.478 202 I HA 0.223 4.282 4.170 -0.184 0.000 0.287 202 I C -1.128 174.885 176.117 -0.174 0.000 1.042 202 I CA -0.644 60.569 61.300 -0.146 0.000 1.067 202 I CB 2.604 40.558 38.000 -0.078 0.000 1.233 202 I HN -0.226 nan 8.210 nan 0.000 0.431 203 L N 8.516 129.569 121.223 -0.283 0.000 2.362 203 L HA 0.688 4.918 4.340 -0.184 0.000 0.275 203 L C -1.345 175.358 176.870 -0.278 0.000 0.998 203 L CA -0.516 54.070 54.840 -0.424 0.000 0.820 203 L CB 1.339 42.924 42.059 -0.790 0.000 1.270 203 L HN 0.542 nan 8.230 nan 0.000 0.415 204 Y N 2.077 122.208 120.300 -0.281 0.000 2.524 204 Y HA 0.878 5.310 4.550 -0.197 0.000 0.347 204 Y C -0.757 175.142 175.900 -0.001 0.000 1.005 204 Y CA -0.864 57.205 58.100 -0.051 0.000 1.025 204 Y CB 1.810 40.238 38.460 -0.053 0.000 1.275 204 Y HN 0.616 nan 8.280 nan 0.000 0.460 205 S N 1.076 116.921 115.700 0.241 0.000 2.685 205 S HA 0.857 5.217 4.470 -0.184 0.000 0.282 205 S C -0.662 174.017 174.600 0.131 0.000 1.159 205 S CA -0.252 58.007 58.200 0.099 0.000 0.833 205 S CB 1.463 64.761 63.200 0.164 0.000 1.151 205 S HN 1.432 nan 8.310 nan 0.000 0.485 206 G N 0.515 109.346 108.800 0.051 0.000 2.461 206 G HA2 0.460 4.309 3.960 -0.184 0.000 0.329 206 G HA3 0.460 4.309 3.960 -0.184 0.000 0.329 206 G C 0.870 175.792 174.900 0.037 0.000 1.170 206 G CA 0.064 45.190 45.100 0.044 0.000 0.935 206 G HN 1.000 nan 8.290 nan 0.000 0.492 207 S N -0.837 114.887 115.700 0.040 0.000 2.461 207 S HA -0.120 4.239 4.470 -0.184 0.000 0.228 207 S C 1.727 176.353 174.600 0.044 0.000 1.005 207 S CA 1.050 59.275 58.200 0.041 0.000 0.942 207 S CB -0.135 63.095 63.200 0.050 0.000 0.776 207 S HN 0.701 nan 8.310 nan 0.000 0.514 208 Q N 0.038 119.863 119.800 0.041 0.000 2.425 208 Q HA 0.355 4.585 4.340 -0.184 0.000 0.204 208 Q C 1.204 177.230 176.000 0.043 0.000 0.933 208 Q CA 0.249 56.078 55.803 0.045 0.000 0.939 208 Q CB 0.024 28.788 28.738 0.045 0.000 1.044 208 Q HN 0.273 nan 8.270 nan 0.000 0.513 209 K N 1.480 121.900 120.400 0.034 0.000 4.047 209 K HA 0.360 4.570 4.320 -0.184 0.000 0.172 209 K C 1.569 178.202 176.600 0.055 0.000 1.146 209 K CA 0.611 56.918 56.287 0.034 0.000 1.760 209 K CB -0.668 31.833 32.500 0.002 0.000 2.442 209 K HN 0.020 nan 8.250 nan 0.000 0.539 210 A N 0.510 123.359 122.820 0.048 0.000 2.125 210 A HA -0.075 4.135 4.320 -0.184 0.000 0.219 210 A C 1.770 179.412 177.584 0.096 0.000 1.156 210 A CA 1.286 53.380 52.037 0.093 0.000 0.671 210 A CB -0.508 18.489 19.000 -0.004 0.000 0.794 210 A HN 0.290 nan 8.150 nan 0.000 0.459 211 L N -0.708 120.554 121.223 0.064 0.000 2.240 211 L HA 0.003 4.233 4.340 -0.184 0.000 0.211 211 L C 0.670 177.579 176.870 0.065 0.000 1.106 211 L CA 1.568 56.445 54.840 0.062 0.000 0.793 211 L CB -1.189 40.898 42.059 0.047 0.000 0.927 211 L HN 0.661 nan 8.230 nan 0.000 0.446 212 N N -2.276 116.463 118.700 0.065 0.000 2.782 212 N HA -0.182 4.447 4.740 -0.184 0.000 0.251 212 N C 0.270 175.815 175.510 0.058 0.000 1.101 212 N CA 0.330 53.417 53.050 0.062 0.000 0.764 212 N CB -1.173 37.351 38.487 0.062 0.000 1.122 212 N HN 0.415 nan 8.380 nan 0.000 0.561 213 A N 0.314 123.169 122.820 0.057 0.000 2.271 213 A HA 0.669 4.878 4.320 -0.184 0.000 0.288 213 A C -2.167 175.452 177.584 0.059 0.000 1.094 213 A CA -1.093 50.980 52.037 0.060 0.000 0.828 213 A CB 0.500 19.537 19.000 0.062 0.000 1.091 213 A HN -0.068 nan 8.150 nan 0.000 0.493 214 P HA 0.225 nan 4.420 nan 0.000 0.272 214 P C -2.524 174.812 177.300 0.060 0.000 1.230 214 P CA -0.915 62.221 63.100 0.059 0.000 0.788 214 P CB -0.148 31.588 31.700 0.060 0.000 0.949 215 P HA 0.137 nan 4.420 nan 0.000 0.271 215 P C 0.655 177.993 177.300 0.065 0.000 1.218 215 P CA 0.491 63.627 63.100 0.059 0.000 0.780 215 P CB 0.520 32.255 31.700 0.058 0.000 0.901 216 G N 0.757 109.599 108.800 0.069 0.000 2.624 216 G HA2 -0.108 3.742 3.960 -0.184 0.000 0.190 216 G HA3 -0.108 3.742 3.960 -0.184 0.000 0.190 216 G C 0.066 175.022 174.900 0.094 0.000 1.008 216 G CA 0.254 45.403 45.100 0.081 0.000 0.731 216 G HN 0.862 nan 8.290 nan 0.000 0.478 217 T N -0.336 114.269 114.554 0.085 0.000 2.932 217 T HA 0.817 5.057 4.350 -0.184 0.000 0.289 217 T C -0.162 174.575 174.700 0.061 0.000 1.039 217 T CA 0.296 62.447 62.100 0.085 0.000 1.024 217 T CB 2.239 71.163 68.868 0.094 0.000 1.090 217 T HN 1.502 nan 8.240 nan 0.000 0.496 218 S N 0.698 116.424 115.700 0.044 0.000 2.579 218 S HA 0.730 5.090 4.470 -0.184 0.000 0.272 218 S C -1.208 173.394 174.600 0.003 0.000 1.141 218 S CA -1.190 57.037 58.200 0.045 0.000 0.843 218 S CB 1.004 64.246 63.200 0.069 0.000 1.122 218 S HN 0.805 nan 8.310 nan 0.000 0.468 219 L N 1.924 123.172 121.223 0.040 0.000 2.329 219 L HA 0.745 4.975 4.340 -0.184 0.000 0.279 219 L C -0.726 176.222 176.870 0.131 0.000 1.014 219 L CA -0.795 54.024 54.840 -0.036 0.000 0.814 219 L CB 1.481 43.432 42.059 -0.179 0.000 1.257 219 L HN 0.750 nan 8.230 nan 0.000 0.424 220 I N 1.197 121.791 120.570 0.040 0.000 2.802 220 I HA 0.571 4.630 4.170 -0.184 0.000 0.298 220 I C -1.007 175.135 176.117 0.041 0.000 1.176 220 I CA 0.028 61.374 61.300 0.077 0.000 1.025 220 I CB 2.546 40.510 38.000 -0.060 0.000 1.243 220 I HN 0.661 nan 8.210 nan 0.000 0.424 221 S N 4.850 120.507 115.700 -0.071 0.000 2.546 221 S HA 0.769 5.128 4.470 -0.184 0.000 0.274 221 S C -1.702 172.693 174.600 -0.342 0.000 1.121 221 S CA -0.345 57.844 58.200 -0.018 0.000 0.887 221 S CB 1.066 64.421 63.200 0.259 0.000 1.094 221 S HN 0.350 nan 8.310 nan 0.000 0.474 222 F N 2.159 122.163 119.950 0.089 0.000 2.556 222 F HA 0.502 4.919 4.527 -0.183 0.000 0.314 222 F C 0.784 176.616 175.800 0.052 0.000 1.106 222 F CA -0.701 57.340 58.000 0.068 0.000 0.911 222 F CB 2.060 41.096 39.000 0.061 0.000 1.190 222 F HN 0.589 nan 8.300 nan 0.000 0.448 223 S N -0.039 115.787 115.700 0.209 0.000 2.608 223 S HA 0.082 4.442 4.470 -0.184 0.000 0.261 223 S C 0.778 175.440 174.600 0.104 0.000 1.314 223 S CA -0.341 57.935 58.200 0.126 0.000 0.992 223 S CB 0.951 64.205 63.200 0.090 0.000 0.935 223 S HN 0.712 nan 8.310 nan 0.000 0.564 224 D N 0.382 120.808 120.400 0.043 0.000 2.144 224 D HA -0.074 4.456 4.640 -0.184 0.000 0.199 224 D C 1.765 178.066 176.300 0.002 0.000 0.984 224 D CA 1.379 55.381 54.000 0.003 0.000 0.834 224 D CB -0.173 40.614 40.800 -0.022 0.000 0.955 224 D HN 0.634 nan 8.370 nan 0.000 0.465 225 K N -0.064 120.337 120.400 0.000 0.000 2.044 225 K HA -0.159 4.051 4.320 -0.184 0.000 0.210 225 K C 2.125 178.757 176.600 0.053 0.000 1.049 225 K CA 1.410 57.697 56.287 0.001 0.000 0.927 225 K CB -0.195 32.276 32.500 -0.048 0.000 0.713 225 K HN 0.114 nan 8.250 nan 0.000 0.443 226 A N 1.735 124.619 122.820 0.106 0.000 1.873 226 A HA -0.203 4.007 4.320 -0.184 0.000 0.215 226 A C 2.062 179.712 177.584 0.109 0.000 1.186 226 A CA 1.615 53.751 52.037 0.165 0.000 0.616 226 A CB -0.413 18.775 19.000 0.313 0.000 0.823 226 A HN 0.237 nan 8.150 nan 0.000 0.442 227 K N 0.111 120.554 120.400 0.072 0.000 2.063 227 K HA -0.226 3.984 4.320 -0.184 0.000 0.208 227 K C 2.137 178.770 176.600 0.055 0.000 1.048 227 K CA 1.878 58.172 56.287 0.011 0.000 0.928 227 K CB -0.260 32.183 32.500 -0.096 0.000 0.713 227 K HN 0.432 nan 8.250 nan 0.000 0.442 228 K N 1.057 121.465 120.400 0.012 0.000 2.034 228 K HA -0.264 3.946 4.320 -0.184 0.000 0.214 228 K C 2.210 178.848 176.600 0.063 0.000 1.051 228 K CA 2.242 58.542 56.287 0.022 0.000 0.931 228 K CB -0.154 32.348 32.500 0.004 0.000 0.715 228 K HN 0.019 nan 8.250 nan 0.000 0.446 229 K N 0.627 121.061 120.400 0.057 0.000 2.057 229 K HA -0.079 4.130 4.320 -0.184 0.000 0.207 229 K C 1.971 178.591 176.600 0.034 0.000 1.049 229 K CA 1.689 58.004 56.287 0.047 0.000 0.931 229 K CB -0.084 32.447 32.500 0.051 0.000 0.714 229 K HN 0.176 nan 8.250 nan 0.000 0.440 230 M N -0.821 118.803 119.600 0.040 0.000 2.296 230 M HA -0.109 4.261 4.480 -0.184 0.000 0.265 230 M C 1.096 177.359 176.300 -0.062 0.000 1.064 230 M CA 1.361 56.643 55.300 -0.031 0.000 1.109 230 M CB -0.089 32.453 32.600 -0.096 0.000 1.396 230 M HN 0.121 nan 8.290 nan 0.000 0.430 231 Y N -0.703 119.543 120.300 -0.091 0.000 2.462 231 Y HA 0.043 4.482 4.550 -0.184 0.000 0.261 231 Y C 2.663 178.530 175.900 -0.056 0.000 1.146 231 Y CA 0.707 58.760 58.100 -0.078 0.000 1.283 231 Y CB -0.085 38.328 38.460 -0.078 0.000 1.090 231 Y HN 0.272 nan 8.280 nan 0.000 0.526 232 S N 0.179 115.923 115.700 0.073 0.000 2.492 232 S HA 0.040 4.400 4.470 -0.184 0.000 0.218 232 S C 0.836 175.435 174.600 -0.001 0.000 1.016 232 S CA -0.645 57.576 58.200 0.034 0.000 0.916 232 S CB -0.339 62.882 63.200 0.034 0.000 0.791 232 S HN 0.362 nan 8.310 nan 0.000 0.513 233 R N 1.664 122.150 120.500 -0.023 0.000 2.537 233 R HA 0.171 4.401 4.340 -0.184 0.000 0.281 233 R C 0.079 176.349 176.300 -0.050 0.000 0.988 233 R CA -0.201 55.873 56.100 -0.043 0.000 1.077 233 R CB 0.144 30.403 30.300 -0.069 0.000 0.932 233 R HN -0.011 nan 8.270 nan 0.000 0.409 234 K N 1.881 122.258 120.400 -0.040 0.000 2.487 234 K HA 0.054 4.264 4.320 -0.184 0.000 0.192 234 K C -0.170 176.401 176.600 -0.049 0.000 1.027 234 K CA 0.420 56.686 56.287 -0.035 0.000 1.054 234 K CB 0.447 32.935 32.500 -0.020 0.000 0.824 234 K HN 0.701 nan 8.250 nan 0.000 0.510 235 T N 0.490 114.999 114.554 -0.076 0.000 2.916 235 T HA 0.336 4.576 4.350 -0.184 0.000 0.292 235 T C -0.176 174.443 174.700 -0.134 0.000 1.055 235 T CA -0.869 61.169 62.100 -0.103 0.000 1.009 235 T CB 2.327 71.113 68.868 -0.137 0.000 1.118 235 T HN -0.149 nan 8.240 nan 0.000 0.497 236 K N 1.790 122.111 120.400 -0.132 0.000 2.237 236 K HA 0.365 4.574 4.320 -0.184 0.000 0.270 236 K C -2.367 174.087 176.600 -0.243 0.000 1.015 236 K CA -1.526 54.682 56.287 -0.131 0.000 0.949 236 K CB 0.181 32.651 32.500 -0.050 0.000 0.976 236 K HN 0.321 nan 8.250 nan 0.000 0.472 237 P HA -0.019 nan 4.420 nan 0.000 0.270 237 P C -0.008 177.163 177.300 -0.215 0.000 1.223 237 P CA 0.067 63.016 63.100 -0.252 0.000 0.785 237 P CB 0.303 31.927 31.700 -0.126 0.000 0.923 238 F N -1.096 118.854 119.950 -0.001 0.000 2.365 238 F HA -0.076 4.341 4.527 -0.184 0.000 0.300 238 F C 1.643 177.459 175.800 0.028 0.000 1.090 238 F CA 0.914 58.920 58.000 0.010 0.000 1.408 238 F CB -0.052 38.948 39.000 -0.000 0.000 1.060 238 F HN 0.195 nan 8.300 nan 0.000 0.534 239 S N -0.564 115.241 115.700 0.175 0.000 2.480 239 S HA 0.179 4.538 4.470 -0.184 0.000 0.286 239 S C 0.546 175.219 174.600 0.122 0.000 1.180 239 S CA -0.738 57.549 58.200 0.146 0.000 1.075 239 S CB 0.635 63.907 63.200 0.120 0.000 0.996 239 S HN 0.240 nan 8.310 nan 0.000 0.487 240 F N 5.292 125.247 119.950 0.008 0.000 2.219 240 F HA 0.081 4.497 4.527 -0.185 0.000 0.294 240 F C 1.673 177.491 175.800 0.030 0.000 1.086 240 F CA 1.061 59.023 58.000 -0.063 0.000 1.330 240 F CB -0.460 38.445 39.000 -0.159 0.000 1.047 240 F HN 0.851 nan 8.300 nan 0.000 0.495 241 Y N 0.934 121.264 120.300 0.050 0.000 2.256 241 Y HA -0.138 4.300 4.550 -0.187 0.000 0.288 241 Y C 1.320 177.207 175.900 -0.022 0.000 1.155 241 Y CA 1.812 59.891 58.100 -0.036 0.000 1.203 241 Y CB -0.288 38.141 38.460 -0.051 0.000 0.980 241 Y HN 0.108 nan 8.280 nan 0.000 0.530 242 L N -0.012 121.194 121.223 -0.028 0.000 2.769 242 L HA 0.122 4.351 4.340 -0.184 0.000 0.240 242 L C 0.173 176.969 176.870 -0.123 0.000 1.163 242 L CA -0.149 54.631 54.840 -0.100 0.000 0.962 242 L CB -0.053 42.010 42.059 0.006 0.000 1.258 242 L HN 0.002 nan 8.230 nan 0.000 0.513 243 D N 1.263 121.553 120.400 -0.183 0.000 2.412 243 D HA -0.057 4.473 4.640 -0.184 0.000 0.257 243 D C 1.037 177.220 176.300 -0.194 0.000 1.217 243 D CA 0.064 53.953 54.000 -0.186 0.000 0.897 243 D CB 1.390 42.062 40.800 -0.213 0.000 1.132 243 D HN 0.060 nan 8.370 nan 0.000 0.493 244 I N 5.166 125.626 120.570 -0.184 0.000 2.493 244 I HA -0.185 3.875 4.170 -0.184 0.000 0.254 244 I C 2.144 178.160 176.117 -0.167 0.000 1.160 244 I CA 1.197 62.383 61.300 -0.191 0.000 1.445 244 I CB 0.015 37.833 38.000 -0.303 0.000 1.086 244 I HN 0.366 nan 8.210 nan 0.000 0.433 245 K N -0.998 119.259 120.400 -0.239 0.000 2.057 245 K HA -0.197 4.013 4.320 -0.184 0.000 0.206 245 K C 1.997 178.476 176.600 -0.202 0.000 1.050 245 K CA 1.903 58.030 56.287 -0.268 0.000 0.935 245 K CB -0.325 31.927 32.500 -0.413 0.000 0.715 245 K HN 0.295 nan 8.250 nan 0.000 0.439 246 W N 1.309 122.407 121.300 -0.337 0.000 2.379 246 W HA -0.073 4.476 4.660 -0.184 0.000 0.307 246 W C 1.898 178.197 176.519 -0.367 0.000 1.200 246 W CA 0.730 57.819 57.345 -0.426 0.000 1.297 246 W CB -0.514 28.448 29.460 -0.830 0.000 1.140 246 W HN -0.031 nan 8.180 nan 0.000 0.507 247 L N -0.214 120.911 121.223 -0.163 0.000 2.017 247 L HA -0.196 4.034 4.340 -0.184 0.000 0.208 247 L C 2.649 179.668 176.870 0.248 0.000 1.073 247 L CA 1.374 56.256 54.840 0.070 0.000 0.745 247 L CB -1.384 40.679 42.059 0.006 0.000 0.894 247 L HN -0.005 nan 8.230 nan 0.000 0.432 248 A N 0.306 123.197 122.820 0.118 0.000 1.908 248 A HA -0.285 3.925 4.320 -0.184 0.000 0.218 248 A C 2.176 179.839 177.584 0.132 0.000 1.181 248 A CA 2.184 54.304 52.037 0.138 0.000 0.627 248 A CB -0.926 18.138 19.000 0.107 0.000 0.818 248 A HN 0.583 nan 8.150 nan 0.000 0.445 249 N N -1.208 117.539 118.700 0.079 0.000 2.069 249 N HA -0.200 4.430 4.740 -0.184 0.000 0.191 249 N C 1.713 177.261 175.510 0.064 0.000 1.031 249 N CA 1.916 54.986 53.050 0.034 0.000 0.852 249 N CB -0.338 38.124 38.487 -0.042 0.000 1.018 249 N HN 0.409 nan 8.380 nan 0.000 0.423 250 F N 0.166 120.116 119.950 -0.000 0.000 2.234 250 F HA -0.001 4.415 4.527 -0.185 0.000 0.299 250 F C 1.310 176.989 175.800 -0.202 0.000 1.087 250 F CA 0.864 58.819 58.000 -0.075 0.000 1.340 250 F CB -0.542 38.459 39.000 0.002 0.000 1.031 250 F HN 0.072 nan 8.300 nan 0.000 0.500 251 W N 0.796 122.021 121.300 -0.125 0.000 3.292 251 W HA 0.296 4.847 4.660 -0.181 0.000 0.263 251 W C 1.611 178.014 176.519 -0.195 0.000 1.318 251 W CA 0.942 58.181 57.345 -0.178 0.000 1.663 251 W CB -0.490 28.959 29.460 -0.018 0.000 1.114 251 W HN 0.237 nan 8.180 nan 0.000 0.706 252 G N -0.637 108.102 108.800 -0.102 0.000 2.198 252 G HA2 -0.328 3.522 3.960 -0.184 0.000 0.257 252 G HA3 -0.328 3.522 3.960 -0.184 0.000 0.257 252 G C 0.433 175.321 174.900 -0.020 0.000 1.042 252 G CA 0.202 45.230 45.100 -0.120 0.000 0.791 252 G HN 0.344 nan 8.290 nan 0.000 0.502 253 C N 0.362 119.680 119.300 0.030 0.000 2.799 253 C HA 0.373 4.723 4.460 -0.184 0.000 0.267 253 C C 1.315 176.302 174.990 -0.005 0.000 1.257 253 C CA 0.133 59.171 59.018 0.033 0.000 1.702 253 C CB -0.768 27.016 27.740 0.073 0.000 1.934 253 C HN 0.797 nan 8.230 nan 0.000 0.594 254 D N 0.266 120.656 120.400 -0.016 0.000 2.616 254 D HA 0.153 4.682 4.640 -0.184 0.000 0.260 254 D C -0.471 175.804 176.300 -0.042 0.000 1.158 254 D CA -0.388 53.592 54.000 -0.032 0.000 1.085 254 D CB 0.520 41.309 40.800 -0.018 0.000 1.222 254 D HN -0.026 nan 8.370 nan 0.000 0.626 255 D N -1.754 118.621 120.400 -0.043 0.000 2.349 255 D HA 0.032 4.562 4.640 -0.184 0.000 0.214 255 D C -0.202 176.075 176.300 -0.039 0.000 1.063 255 D CA 0.133 54.108 54.000 -0.040 0.000 0.847 255 D CB 0.365 41.142 40.800 -0.039 0.000 0.933 255 D HN 0.123 nan 8.370 nan 0.000 0.513 256 Q N 0.718 120.492 119.800 -0.043 0.000 2.214 256 Q HA 0.376 4.606 4.340 -0.184 0.000 0.251 256 Q C -2.326 173.647 176.000 -0.046 0.000 0.936 256 Q CA -2.320 53.458 55.803 -0.042 0.000 0.894 256 Q CB 0.568 29.275 28.738 -0.051 0.000 1.252 256 Q HN 0.032 nan 8.270 nan 0.000 0.448 257 P HA 0.021 nan 4.420 nan 0.000 0.267 257 P C -0.599 176.684 177.300 -0.029 0.000 1.200 257 P CA 0.111 63.192 63.100 -0.030 0.000 0.772 257 P CB 0.431 32.133 31.700 0.004 0.000 0.855 258 R N 2.338 122.795 120.500 -0.070 0.000 2.446 258 R HA 0.156 4.386 4.340 -0.184 0.000 0.314 258 R C 0.536 176.936 176.300 0.166 0.000 1.003 258 R CA 0.179 56.262 56.100 -0.028 0.000 1.018 258 R CB -0.262 29.846 30.300 -0.320 0.000 0.945 258 R HN 0.548 nan 8.270 nan 0.000 0.419 259 M N 3.734 123.457 119.600 0.206 0.000 2.318 259 M HA 0.153 4.523 4.480 -0.184 0.000 0.347 259 M C -0.686 175.833 176.300 0.365 0.000 1.175 259 M CA -0.936 54.514 55.300 0.250 0.000 1.075 259 M CB 0.833 33.507 32.600 0.123 0.000 1.614 259 M HN 0.549 nan 8.290 nan 0.000 0.456 260 Y N 4.495 124.936 120.300 0.236 0.000 2.805 260 Y HA -0.090 4.350 4.550 -0.183 0.000 0.331 260 Y C 0.337 176.395 175.900 0.264 0.000 1.241 260 Y CA 1.369 59.543 58.100 0.123 0.000 1.546 260 Y CB 0.148 38.671 38.460 0.105 0.000 1.248 260 Y HN 0.753 nan 8.280 nan 0.000 0.559 261 H N 5.035 123.634 119.070 -0.784 0.000 2.162 261 H HA 0.111 4.556 4.556 -0.185 0.000 0.228 261 H C -0.464 174.379 175.328 -0.809 0.000 0.941 261 H CA 0.721 56.453 56.048 -0.528 0.000 1.213 261 H CB 0.575 30.282 29.762 -0.092 0.000 1.318 261 H HN 0.790 nan 8.280 nan 0.000 0.496 262 H N -0.123 118.450 119.070 -0.827 0.000 3.008 262 H HA 0.279 4.725 4.556 -0.183 0.000 0.354 262 H C -1.221 174.019 175.328 -0.147 0.000 1.252 262 H CA -0.615 55.176 56.048 -0.428 0.000 1.117 262 H CB 1.066 30.688 29.762 -0.235 0.000 1.857 262 H HN 0.015 nan 8.280 nan 0.000 0.547 263 T N 3.733 118.271 114.554 -0.027 0.000 2.738 263 T HA 0.292 4.532 4.350 -0.184 0.000 0.293 263 T C 1.126 175.747 174.700 -0.132 0.000 0.913 263 T CA -0.470 61.596 62.100 -0.058 0.000 1.103 263 T CB -0.742 68.177 68.868 0.085 0.000 0.880 263 T HN 0.447 nan 8.240 nan 0.000 0.526 264 I N 2.659 123.097 120.570 -0.220 0.000 2.993 264 I HA 0.301 4.361 4.170 -0.184 0.000 0.286 264 I C -1.972 174.205 176.117 0.101 0.000 1.215 264 I CA -2.054 59.255 61.300 0.015 0.000 1.393 264 I CB -0.383 37.699 38.000 0.137 0.000 1.371 264 I HN 0.278 nan 8.210 nan 0.000 0.602 265 P HA 0.115 nan 4.420 nan 0.000 0.252 265 P C 0.950 178.250 177.300 -0.000 0.000 1.727 265 P CA -0.232 62.921 63.100 0.088 0.000 1.134 265 P CB 0.836 32.610 31.700 0.124 0.000 1.876 266 V N 3.684 123.552 119.914 -0.076 0.000 2.278 266 V HA -0.276 3.733 4.120 -0.184 0.000 0.251 266 V C 2.400 178.151 176.094 -0.572 0.000 1.062 266 V CA 1.832 63.980 62.300 -0.253 0.000 1.038 266 V CB -0.765 30.918 31.823 -0.234 0.000 0.646 266 V HN 0.359 nan 8.190 nan 0.000 0.447 267 I N -0.018 120.294 120.570 -0.429 0.000 2.252 267 I HA -0.139 3.920 4.170 -0.184 0.000 0.245 267 I C 2.550 178.564 176.117 -0.172 0.000 1.102 267 I CA 1.549 62.599 61.300 -0.417 0.000 1.385 267 I CB -1.462 36.458 38.000 -0.134 0.000 1.064 267 I HN 0.300 nan 8.210 nan 0.000 0.414 268 S N 1.203 116.864 115.700 -0.065 0.000 2.399 268 S HA -0.078 4.281 4.470 -0.184 0.000 0.231 268 S C 2.099 176.737 174.600 0.064 0.000 1.022 268 S CA 1.071 59.289 58.200 0.029 0.000 0.983 268 S CB -0.298 62.939 63.200 0.062 0.000 0.803 268 S HN 0.394 nan 8.310 nan 0.000 0.480 269 L N -0.191 121.057 121.223 0.042 0.000 2.156 269 L HA -0.053 4.176 4.340 -0.184 0.000 0.208 269 L C 2.196 179.183 176.870 0.195 0.000 1.095 269 L CA 0.856 55.773 54.840 0.128 0.000 0.770 269 L CB -0.673 41.479 42.059 0.154 0.000 0.914 269 L HN 0.256 nan 8.230 nan 0.000 0.439 270 Y N 0.592 120.941 120.300 0.081 0.000 2.081 270 Y HA -0.257 4.183 4.550 -0.183 0.000 0.280 270 Y C 3.003 178.937 175.900 0.057 0.000 1.163 270 Y CA 1.016 59.152 58.100 0.059 0.000 1.135 270 Y CB -1.285 37.203 38.460 0.047 0.000 0.970 270 Y HN 0.128 nan 8.280 nan 0.000 0.498 271 S N -0.030 115.806 115.700 0.227 0.000 2.368 271 S HA -0.165 4.195 4.470 -0.184 0.000 0.225 271 S C 2.106 176.775 174.600 0.116 0.000 1.030 271 S CA 1.301 59.587 58.200 0.144 0.000 0.999 271 S CB -0.760 62.508 63.200 0.113 0.000 0.844 271 S HN 0.326 nan 8.310 nan 0.000 0.459 272 L N 2.351 123.645 121.223 0.117 0.000 2.027 272 L HA 0.018 4.248 4.340 -0.184 0.000 0.206 272 L C 2.412 179.339 176.870 0.096 0.000 1.074 272 L CA 1.651 56.550 54.840 0.098 0.000 0.745 272 L CB -0.680 41.439 42.059 0.101 0.000 0.898 272 L HN 0.101 nan 8.230 nan 0.000 0.433 273 R N -0.126 120.448 120.500 0.124 0.000 2.113 273 R HA -0.253 3.977 4.340 -0.184 0.000 0.244 273 R C 2.197 178.543 176.300 0.078 0.000 1.142 273 R CA 2.130 58.295 56.100 0.108 0.000 0.953 273 R CB -0.442 29.936 30.300 0.132 0.000 0.860 273 R HN 0.442 nan 8.270 nan 0.000 0.438 274 E N 0.087 120.336 120.200 0.082 0.000 2.107 274 E HA -0.089 4.150 4.350 -0.184 0.000 0.191 274 E C 1.886 178.518 176.600 0.053 0.000 0.982 274 E CA 1.552 57.988 56.400 0.060 0.000 0.809 274 E CB -0.113 29.625 29.700 0.065 0.000 0.756 274 E HN 0.454 nan 8.360 nan 0.000 0.459 275 S N -0.422 115.314 115.700 0.061 0.000 2.383 275 S HA -0.098 4.262 4.470 -0.184 0.000 0.227 275 S C 2.007 176.639 174.600 0.054 0.000 1.026 275 S CA 0.824 59.058 58.200 0.056 0.000 0.981 275 S CB -0.401 62.834 63.200 0.058 0.000 0.818 275 S HN 0.293 nan 8.310 nan 0.000 0.472 276 L N 1.068 122.324 121.223 0.054 0.000 2.156 276 L HA 0.100 4.330 4.340 -0.184 0.000 0.208 276 L C 3.148 180.050 176.870 0.054 0.000 1.095 276 L CA 0.930 55.804 54.840 0.057 0.000 0.770 276 L CB -0.700 41.388 42.059 0.048 0.000 0.914 276 L HN 0.481 nan 8.230 nan 0.000 0.439 277 A N -0.224 122.617 122.820 0.036 0.000 1.930 277 A HA -0.162 4.048 4.320 -0.184 0.000 0.217 277 A C 2.141 179.732 177.584 0.011 0.000 1.175 277 A CA 1.208 53.252 52.037 0.012 0.000 0.627 277 A CB -0.433 18.573 19.000 0.010 0.000 0.815 277 A HN 0.233 nan 8.150 nan 0.000 0.443 278 L N -0.572 120.667 121.223 0.027 0.000 2.017 278 L HA -0.043 4.187 4.340 -0.184 0.000 0.208 278 L C 2.281 179.173 176.870 0.036 0.000 1.073 278 L CA 1.629 56.485 54.840 0.027 0.000 0.745 278 L CB -0.683 41.397 42.059 0.035 0.000 0.894 278 L HN 0.513 nan 8.230 nan 0.000 0.432 279 I N -1.269 119.337 120.570 0.060 0.000 2.617 279 I HA -0.155 3.905 4.170 -0.184 0.000 0.256 279 I C 2.302 178.502 176.117 0.137 0.000 1.167 279 I CA 0.828 62.179 61.300 0.085 0.000 1.469 279 I CB 0.015 38.069 38.000 0.090 0.000 1.098 279 I HN 0.192 nan 8.210 nan 0.000 0.436 280 A N 0.266 123.144 122.820 0.096 0.000 1.930 280 A HA -0.268 3.942 4.320 -0.184 0.000 0.217 280 A C 2.239 179.765 177.584 -0.097 0.000 1.175 280 A CA 1.945 53.940 52.037 -0.069 0.000 0.627 280 A CB -0.540 18.346 19.000 -0.190 0.000 0.815 280 A HN 0.587 nan 8.150 nan 0.000 0.443 281 E N -0.651 119.522 120.200 -0.044 0.000 2.072 281 E HA -0.214 4.026 4.350 -0.184 0.000 0.190 281 E C 2.182 178.769 176.600 -0.022 0.000 0.982 281 E CA 1.089 57.465 56.400 -0.041 0.000 0.803 281 E CB -0.182 29.501 29.700 -0.028 0.000 0.755 281 E HN 0.746 nan 8.360 nan 0.000 0.453 282 Q N 0.030 119.829 119.800 -0.002 0.000 2.046 282 Q HA -0.035 4.195 4.340 -0.184 0.000 0.200 282 Q C 0.195 176.189 176.000 -0.011 0.000 0.975 282 Q CA 1.243 57.044 55.803 -0.003 0.000 0.836 282 Q CB 0.039 28.782 28.738 0.008 0.000 0.896 282 Q HN 0.295 nan 8.270 nan 0.000 0.428 283 G N -0.718 108.091 108.800 0.015 0.000 2.911 283 G HA2 -0.186 3.664 3.960 -0.184 0.000 0.686 283 G HA3 -0.186 3.664 3.960 -0.184 0.000 0.686 283 G C -0.082 174.748 174.900 -0.118 0.000 1.136 283 G CA -0.183 44.929 45.100 0.019 0.000 0.764 283 G HN 0.263 nan 8.290 nan 0.000 0.626 284 L N 0.898 121.980 121.223 -0.234 0.000 2.012 284 L HA -0.121 4.109 4.340 -0.184 0.000 0.210 284 L C 2.873 178.998 176.870 -1.241 0.000 1.073 284 L CA 2.458 56.833 54.840 -0.775 0.000 0.748 284 L CB -0.242 41.210 42.059 -1.012 0.000 0.891 284 L HN 0.862 nan 8.230 nan 0.000 0.431 285 E N -0.403 119.258 120.200 -0.898 0.000 2.106 285 E HA -0.184 4.055 4.350 -0.184 0.000 0.192 285 E C 1.927 178.402 176.600 -0.209 0.000 0.984 285 E CA 0.916 56.977 56.400 -0.566 0.000 0.806 285 E CB 0.026 29.603 29.700 -0.205 0.000 0.750 285 E HN 0.449 nan 8.360 nan 0.000 0.458 286 N N 0.075 118.673 118.700 -0.170 0.000 2.188 286 N HA -0.130 4.500 4.740 -0.184 0.000 0.184 286 N C 1.833 177.335 175.510 -0.013 0.000 1.018 286 N CA 0.870 53.886 53.050 -0.056 0.000 0.858 286 N CB -0.364 38.097 38.487 -0.043 0.000 0.989 286 N HN -0.015 nan 8.380 nan 0.000 0.426 287 S N 0.004 115.663 115.700 -0.068 0.000 2.368 287 S HA -0.084 4.276 4.470 -0.184 0.000 0.225 287 S C 1.555 176.345 174.600 0.317 0.000 1.030 287 S CA 0.795 59.052 58.200 0.096 0.000 0.999 287 S CB -0.194 63.018 63.200 0.020 0.000 0.844 287 S HN 0.373 nan 8.310 nan 0.000 0.459 288 W N 2.063 123.412 121.300 0.081 0.000 2.358 288 W HA 0.086 4.636 4.660 -0.184 0.000 0.303 288 W C 2.657 179.227 176.519 0.084 0.000 1.208 288 W CA 0.344 57.718 57.345 0.049 0.000 1.274 288 W CB -1.349 28.108 29.460 -0.005 0.000 1.138 288 W HN 0.359 nan 8.180 nan 0.000 0.515 289 R N 0.821 121.491 120.500 0.283 0.000 2.073 289 R HA -0.204 4.025 4.340 -0.184 0.000 0.234 289 R C 2.248 178.626 176.300 0.130 0.000 1.134 289 R CA 1.908 58.110 56.100 0.170 0.000 0.952 289 R CB -0.758 29.607 30.300 0.109 0.000 0.850 289 R HN 0.229 nan 8.270 nan 0.000 0.433 290 Q N -0.339 119.532 119.800 0.118 0.000 2.045 290 Q HA -0.242 3.987 4.340 -0.184 0.000 0.206 290 Q C 1.771 177.768 176.000 -0.004 0.000 0.991 290 Q CA 2.217 58.037 55.803 0.029 0.000 0.851 290 Q CB -0.135 28.590 28.738 -0.021 0.000 0.911 290 Q HN 0.558 nan 8.270 nan 0.000 0.418 291 H N -0.713 118.394 119.070 0.061 0.000 2.389 291 H HA -0.019 4.427 4.556 -0.185 0.000 0.299 291 H C 2.100 177.442 175.328 0.024 0.000 1.081 291 H CA 1.556 57.631 56.048 0.044 0.000 1.345 291 H CB -0.055 29.744 29.762 0.061 0.000 1.393 291 H HN 0.192 nan 8.280 nan 0.000 0.520 292 R N 0.967 121.566 120.500 0.165 0.000 2.081 292 R HA -0.149 4.081 4.340 -0.184 0.000 0.235 292 R C 1.674 178.002 176.300 0.046 0.000 1.131 292 R CA 1.742 57.897 56.100 0.092 0.000 0.960 292 R CB 0.075 30.436 30.300 0.102 0.000 0.856 292 R HN 0.445 nan 8.270 nan 0.000 0.436 293 E N -0.387 119.838 120.200 0.043 0.000 2.072 293 E HA -0.101 4.138 4.350 -0.184 0.000 0.190 293 E C 1.951 178.560 176.600 0.014 0.000 0.982 293 E CA 0.899 57.312 56.400 0.022 0.000 0.803 293 E CB -0.056 29.650 29.700 0.010 0.000 0.755 293 E HN 0.434 nan 8.360 nan 0.000 0.453 294 A N 1.515 124.332 122.820 -0.005 0.000 1.908 294 A HA -0.174 4.036 4.320 -0.184 0.000 0.218 294 A C 2.362 179.935 177.584 -0.019 0.000 1.181 294 A CA 1.812 53.852 52.037 0.005 0.000 0.627 294 A CB -0.641 18.332 19.000 -0.044 0.000 0.818 294 A HN 0.300 nan 8.150 nan 0.000 0.445 295 A N -0.246 122.517 122.820 -0.095 0.000 1.898 295 A HA 0.202 4.411 4.320 -0.184 0.000 0.216 295 A C 2.507 179.748 177.584 -0.572 0.000 1.181 295 A CA 1.972 53.817 52.037 -0.319 0.000 0.620 295 A CB -1.009 17.852 19.000 -0.233 0.000 0.819 295 A HN 1.071 nan 8.150 nan 0.000 0.442 296 A N -1.604 121.076 122.820 -0.234 0.000 1.933 296 A HA -0.125 4.084 4.320 -0.184 0.000 0.218 296 A C 2.140 179.727 177.584 0.005 0.000 1.175 296 A CA 1.711 53.701 52.037 -0.077 0.000 0.628 296 A CB -0.760 18.261 19.000 0.034 0.000 0.814 296 A HN 0.709 nan 8.150 nan 0.000 0.444 297 Y N -0.170 120.071 120.300 -0.099 0.000 2.242 297 Y HA -0.087 4.353 4.550 -0.184 0.000 0.291 297 Y C 1.959 177.824 175.900 -0.058 0.000 1.137 297 Y CA 1.444 59.510 58.100 -0.058 0.000 1.181 297 Y CB -0.304 38.126 38.460 -0.050 0.000 0.989 297 Y HN 0.250 nan 8.280 nan 0.000 0.527 298 L N -0.091 121.048 121.223 -0.139 0.000 2.017 298 L HA -0.209 4.021 4.340 -0.184 0.000 0.208 298 L C 2.237 179.059 176.870 -0.079 0.000 1.073 298 L CA 2.176 56.914 54.840 -0.171 0.000 0.745 298 L CB -1.058 40.932 42.059 -0.116 0.000 0.894 298 L HN 0.354 nan 8.230 nan 0.000 0.432 299 H N -1.381 117.658 119.070 -0.051 0.000 2.387 299 H HA -0.087 4.357 4.556 -0.186 0.000 0.299 299 H C 2.063 177.354 175.328 -0.063 0.000 1.099 299 H CA 0.645 56.669 56.048 -0.041 0.000 1.315 299 H CB -0.296 29.459 29.762 -0.011 0.000 1.380 299 H HN 0.539 nan 8.280 nan 0.000 0.513 300 G N 0.600 109.422 108.800 0.037 0.000 2.408 300 G HA2 -0.196 3.653 3.960 -0.184 0.000 0.217 300 G HA3 -0.196 3.653 3.960 -0.184 0.000 0.217 300 G C 1.700 176.546 174.900 -0.090 0.000 1.150 300 G CA 0.216 45.303 45.100 -0.021 0.000 0.776 300 G HN 0.304 nan 8.290 nan 0.000 0.542 301 R N -0.350 120.038 120.500 -0.187 0.000 2.119 301 R HA 0.200 4.430 4.340 -0.184 0.000 0.222 301 R C 2.533 178.760 176.300 -0.120 0.000 1.088 301 R CA 0.322 56.295 56.100 -0.212 0.000 0.984 301 R CB -0.332 29.743 30.300 -0.376 0.000 0.884 301 R HN 0.344 nan 8.270 nan 0.000 0.447 302 L N 0.516 121.691 121.223 -0.080 0.000 2.109 302 L HA -0.133 4.096 4.340 -0.184 0.000 0.207 302 L C 2.368 179.215 176.870 -0.038 0.000 1.086 302 L CA 1.264 56.076 54.840 -0.047 0.000 0.760 302 L CB -0.324 41.729 42.059 -0.011 0.000 0.910 302 L HN 0.155 nan 8.230 nan 0.000 0.437 303 Q N -0.204 119.579 119.800 -0.027 0.000 2.167 303 Q HA -0.131 4.099 4.340 -0.184 0.000 0.202 303 Q C 2.446 178.429 176.000 -0.029 0.000 0.970 303 Q CA 1.401 57.190 55.803 -0.024 0.000 0.855 303 Q CB -0.164 28.566 28.738 -0.014 0.000 0.911 303 Q HN 0.542 nan 8.270 nan 0.000 0.438 304 A N 0.693 123.490 122.820 -0.038 0.000 1.902 304 A HA -0.160 4.049 4.320 -0.184 0.000 0.217 304 A C 1.943 179.505 177.584 -0.038 0.000 1.181 304 A CA 1.058 53.072 52.037 -0.037 0.000 0.623 304 A CB -0.669 18.302 19.000 -0.048 0.000 0.818 304 A HN 0.336 nan 8.150 nan 0.000 0.443 305 L N -1.420 119.774 121.223 -0.048 0.000 2.353 305 L HA -0.019 4.211 4.340 -0.184 0.000 0.220 305 L C 1.818 178.663 176.870 -0.041 0.000 1.133 305 L CA 0.809 55.619 54.840 -0.050 0.000 0.798 305 L CB -0.429 41.591 42.059 -0.066 0.000 0.922 305 L HN 0.670 nan 8.230 nan 0.000 0.445 306 G N -0.434 108.346 108.800 -0.034 0.000 2.159 306 G HA2 -0.225 3.624 3.960 -0.184 0.000 0.227 306 G HA3 -0.225 3.624 3.960 -0.184 0.000 0.227 306 G C 0.162 175.047 174.900 -0.026 0.000 0.986 306 G CA -0.332 44.754 45.100 -0.024 0.000 0.651 306 G HN 0.183 nan 8.290 nan 0.000 0.523 307 L N 0.363 121.564 121.223 -0.037 0.000 2.439 307 L HA 0.587 4.816 4.340 -0.184 0.000 0.261 307 L C 0.768 177.626 176.870 -0.019 0.000 1.153 307 L CA -0.546 54.274 54.840 -0.034 0.000 0.808 307 L CB 1.213 43.244 42.059 -0.045 0.000 1.126 307 L HN 0.303 nan 8.230 nan 0.000 0.460 308 Q N 2.126 121.921 119.800 -0.008 0.000 2.316 308 Q HA 0.447 4.677 4.340 -0.184 0.000 0.264 308 Q C -1.352 174.651 176.000 0.006 0.000 0.987 308 Q CA -0.742 55.057 55.803 -0.006 0.000 0.852 308 Q CB 1.639 30.377 28.738 -0.000 0.000 1.287 308 Q HN 0.555 nan 8.270 nan 0.000 0.448 309 L N 4.666 125.876 121.223 -0.021 0.000 2.360 309 L HA 0.099 4.328 4.340 -0.184 0.000 0.276 309 L C 1.031 177.909 176.870 0.014 0.000 1.121 309 L CA -0.263 54.564 54.840 -0.022 0.000 0.845 309 L CB 0.203 42.187 42.059 -0.124 0.000 1.143 309 L HN 0.823 nan 8.230 nan 0.000 0.452 310 F N 3.850 123.755 119.950 -0.075 0.000 2.202 310 F HA -0.086 4.339 4.527 -0.169 0.000 0.301 310 F C 0.985 176.746 175.800 -0.065 0.000 1.082 310 F CA 0.770 58.733 58.000 -0.062 0.000 1.313 310 F CB 0.377 39.343 39.000 -0.057 0.000 1.024 310 F HN 0.118 nan 8.300 nan 0.000 0.495 311 V N 2.161 122.046 119.914 -0.049 0.000 2.333 311 V HA 0.088 4.098 4.120 -0.184 0.000 0.274 311 V C 0.860 176.869 176.094 -0.141 0.000 1.028 311 V CA -0.501 61.723 62.300 -0.126 0.000 0.851 311 V CB 1.222 33.026 31.823 -0.032 0.000 1.000 311 V HN 0.159 nan 8.190 nan 0.000 0.456 312 K N 1.732 122.036 120.400 -0.159 0.000 2.155 312 K HA -0.042 4.167 4.320 -0.184 0.000 0.203 312 K C 0.737 177.280 176.600 -0.095 0.000 1.052 312 K CA 0.722 56.935 56.287 -0.123 0.000 0.948 312 K CB 0.136 32.564 32.500 -0.120 0.000 0.728 312 K HN 0.645 nan 8.250 nan 0.000 0.448 313 D N 0.831 121.180 120.400 -0.085 0.000 2.365 313 D HA 0.065 4.595 4.640 -0.184 0.000 0.237 313 D C -2.028 174.232 176.300 -0.067 0.000 1.190 313 D CA -2.496 51.465 54.000 -0.064 0.000 0.867 313 D CB 1.455 42.226 40.800 -0.049 0.000 1.050 313 D HN -0.163 nan 8.370 nan 0.000 0.491 314 P HA -0.106 nan 4.420 nan 0.000 0.218 314 P C 0.891 178.177 177.300 -0.022 0.000 1.148 314 P CA 1.129 64.205 63.100 -0.040 0.000 0.822 314 P CB 0.203 31.897 31.700 -0.009 0.000 0.784 315 A N -1.252 121.548 122.820 -0.032 0.000 2.119 315 A HA -0.042 4.167 4.320 -0.184 0.000 0.217 315 A C 1.839 179.378 177.584 -0.074 0.000 1.153 315 A CA 1.011 53.024 52.037 -0.039 0.000 0.692 315 A CB -1.273 17.705 19.000 -0.037 0.000 0.799 315 A HN 0.178 nan 8.150 nan 0.000 0.458 316 L N -0.593 120.575 121.223 -0.092 0.000 2.700 316 L HA 0.190 4.420 4.340 -0.184 0.000 0.234 316 L C 0.529 177.348 176.870 -0.086 0.000 1.156 316 L CA -0.200 54.559 54.840 -0.135 0.000 0.946 316 L CB 0.124 42.071 42.059 -0.187 0.000 1.216 316 L HN 0.178 nan 8.230 nan 0.000 0.493 317 R N 0.547 121.017 120.500 -0.050 0.000 2.357 317 R HA 0.338 4.568 4.340 -0.184 0.000 0.296 317 R C -0.604 175.694 176.300 -0.003 0.000 1.052 317 R CA -0.804 55.288 56.100 -0.013 0.000 0.988 317 R CB 1.405 31.711 30.300 0.009 0.000 1.025 317 R HN -0.079 nan 8.270 nan 0.000 0.469 318 L N 6.248 127.468 121.223 -0.005 0.000 2.315 318 L HA 0.260 4.490 4.340 -0.184 0.000 0.283 318 L C -1.958 174.927 176.870 0.026 0.000 1.089 318 L CA -1.865 52.953 54.840 -0.038 0.000 0.833 318 L CB 1.210 43.232 42.059 -0.062 0.000 1.170 318 L HN 0.487 nan 8.230 nan 0.000 0.442 319 P HA -0.148 nan 4.420 nan 0.000 0.216 319 P C 1.253 178.595 177.300 0.070 0.000 1.150 319 P CA 1.830 64.963 63.100 0.055 0.000 0.837 319 P CB -0.051 31.681 31.700 0.054 0.000 0.786 320 T N -4.301 110.278 114.554 0.042 0.000 2.985 320 T HA 0.060 4.300 4.350 -0.184 0.000 0.266 320 T C 0.675 175.413 174.700 0.062 0.000 1.076 320 T CA 0.457 62.599 62.100 0.070 0.000 1.135 320 T CB -0.512 68.356 68.868 0.000 0.000 0.890 320 T HN -0.141 nan 8.240 nan 0.000 0.480 321 V N 1.704 121.648 119.914 0.050 0.000 2.532 321 V HA 0.388 4.398 4.120 -0.184 0.000 0.294 321 V C -0.669 175.467 176.094 0.071 0.000 1.036 321 V CA -0.862 61.472 62.300 0.056 0.000 0.876 321 V CB 1.758 33.610 31.823 0.048 0.000 1.012 321 V HN 0.248 nan 8.190 nan 0.000 0.432 322 T N 3.382 117.989 114.554 0.087 0.000 2.749 322 T HA 0.427 4.667 4.350 -0.184 0.000 0.287 322 T C 0.364 175.099 174.700 0.058 0.000 0.970 322 T CA -0.317 61.852 62.100 0.114 0.000 0.980 322 T CB 1.009 69.988 68.868 0.186 0.000 0.924 322 T HN 0.845 nan 8.240 nan 0.000 0.456 323 T N 0.986 115.568 114.554 0.046 0.000 2.780 323 T HA 0.579 4.818 4.350 -0.184 0.000 0.294 323 T C -0.081 174.654 174.700 0.058 0.000 0.949 323 T CA -0.744 61.360 62.100 0.007 0.000 1.074 323 T CB 0.583 69.421 68.868 -0.050 0.000 0.910 323 T HN 0.266 nan 8.240 nan 0.000 0.501 324 V N 2.594 122.518 119.914 0.018 0.000 2.448 324 V HA 0.675 4.684 4.120 -0.184 0.000 0.295 324 V C 0.711 176.830 176.094 0.041 0.000 1.025 324 V CA -1.342 60.981 62.300 0.038 0.000 0.859 324 V CB 1.132 32.962 31.823 0.012 0.000 0.988 324 V HN 1.268 nan 8.190 nan 0.000 0.431 325 A N 4.474 127.357 122.820 0.106 0.000 2.511 325 A HA 0.476 4.686 4.320 -0.184 0.000 0.242 325 A C 0.119 177.738 177.584 0.057 0.000 1.069 325 A CA -0.108 52.001 52.037 0.120 0.000 0.763 325 A CB 0.222 19.318 19.000 0.159 0.000 1.001 325 A HN 0.792 nan 8.150 nan 0.000 0.498 326 V N 5.346 125.297 119.914 0.061 0.000 2.479 326 V HA 0.170 4.179 4.120 -0.184 0.000 0.281 326 V C -1.736 174.412 176.094 0.090 0.000 1.031 326 V CA -0.862 61.484 62.300 0.077 0.000 1.038 326 V CB 0.254 32.164 31.823 0.144 0.000 0.981 326 V HN 0.840 nan 8.190 nan 0.000 0.478 327 P HA 0.244 nan 4.420 nan 0.000 0.269 327 P C -0.184 177.261 177.300 0.242 0.000 1.209 327 P CA -0.219 62.947 63.100 0.110 0.000 0.776 327 P CB 0.457 32.166 31.700 0.015 0.000 0.876 328 A N 2.184 125.111 122.820 0.179 0.000 2.567 328 A HA 0.391 4.600 4.320 -0.184 0.000 0.240 328 A C 1.435 179.109 177.584 0.151 0.000 1.053 328 A CA 0.730 52.852 52.037 0.142 0.000 0.755 328 A CB -1.393 17.657 19.000 0.082 0.000 0.978 328 A HN 0.980 nan 8.150 nan 0.000 0.507 329 G N 0.648 109.486 108.800 0.063 0.000 2.132 329 G HA2 -0.208 3.641 3.960 -0.184 0.000 0.234 329 G HA3 -0.208 3.641 3.960 -0.184 0.000 0.234 329 G C -0.282 174.440 174.900 -0.296 0.000 0.989 329 G CA 0.587 45.624 45.100 -0.106 0.000 0.676 329 G HN 0.939 nan 8.290 nan 0.000 0.522 330 Y N -0.267 120.045 120.300 0.020 0.000 2.499 330 Y HA 0.604 5.044 4.550 -0.184 0.000 0.347 330 Y C -0.164 175.755 175.900 0.032 0.000 0.987 330 Y CA -1.313 56.798 58.100 0.019 0.000 1.044 330 Y CB 1.798 40.274 38.460 0.028 0.000 1.245 330 Y HN 0.056 nan 8.280 nan 0.000 0.461 331 D N 2.756 123.243 120.400 0.145 0.000 2.280 331 D HA 0.015 4.545 4.640 -0.184 0.000 0.243 331 D C 0.883 177.210 176.300 0.044 0.000 1.129 331 D CA -0.683 53.338 54.000 0.036 0.000 0.848 331 D CB 0.620 41.365 40.800 -0.092 0.000 1.107 331 D HN 0.736 nan 8.370 nan 0.000 0.471 332 W N 4.799 126.146 121.300 0.079 0.000 2.313 332 W HA -0.220 4.342 4.660 -0.163 0.000 0.293 332 W C 1.282 177.837 176.519 0.059 0.000 1.216 332 W CA 0.265 57.641 57.345 0.052 0.000 1.223 332 W CB -0.628 28.845 29.460 0.021 0.000 1.138 332 W HN 0.432 nan 8.180 nan 0.000 0.535 333 R N 0.929 120.926 120.500 -0.838 0.000 2.092 333 R HA -0.141 4.089 4.340 -0.184 0.000 0.231 333 R C 1.920 178.049 176.300 -0.286 0.000 1.119 333 R CA 2.108 57.651 56.100 -0.928 0.000 0.970 333 R CB -0.329 29.294 30.300 -1.129 0.000 0.864 333 R HN -0.021 nan 8.270 nan 0.000 0.440 334 D N 0.244 120.557 120.400 -0.146 0.000 2.117 334 D HA -0.143 4.387 4.640 -0.184 0.000 0.198 334 D C 1.861 178.233 176.300 0.120 0.000 0.982 334 D CA 1.167 55.177 54.000 0.016 0.000 0.828 334 D CB -0.086 40.747 40.800 0.054 0.000 0.967 334 D HN 0.288 nan 8.370 nan 0.000 0.464 335 I N 0.381 121.024 120.570 0.121 0.000 2.202 335 I HA -0.214 3.845 4.170 -0.184 0.000 0.242 335 I C 2.455 178.689 176.117 0.195 0.000 1.091 335 I CA 0.580 61.969 61.300 0.148 0.000 1.368 335 I CB -0.177 37.877 38.000 0.091 0.000 1.058 335 I HN -0.127 nan 8.210 nan 0.000 0.410 336 V N 0.115 120.140 119.914 0.185 0.000 2.343 336 V HA -0.285 3.725 4.120 -0.184 0.000 0.247 336 V C 2.548 178.745 176.094 0.171 0.000 1.051 336 V CA 2.193 64.613 62.300 0.199 0.000 1.036 336 V CB -0.566 31.423 31.823 0.276 0.000 0.654 336 V HN 0.368 nan 8.190 nan 0.000 0.451 337 S N -1.520 114.259 115.700 0.133 0.000 2.356 337 S HA -0.220 4.139 4.470 -0.184 0.000 0.223 337 S C 1.844 176.549 174.600 0.176 0.000 1.032 337 S CA 1.777 60.044 58.200 0.112 0.000 1.005 337 S CB -0.458 62.776 63.200 0.058 0.000 0.867 337 S HN 0.674 nan 8.310 nan 0.000 0.449 338 Y N 2.200 122.591 120.300 0.152 0.000 2.165 338 Y HA -0.211 4.227 4.550 -0.186 0.000 0.286 338 Y C 2.230 178.327 175.900 0.329 0.000 1.155 338 Y CA 1.386 59.653 58.100 0.278 0.000 1.164 338 Y CB -0.380 38.199 38.460 0.198 0.000 0.978 338 Y HN 0.024 nan 8.280 nan 0.000 0.513 339 V N -0.204 119.962 119.914 0.420 0.000 2.343 339 V HA -0.289 3.720 4.120 -0.184 0.000 0.247 339 V C 2.197 178.446 176.094 0.258 0.000 1.051 339 V CA 1.950 64.471 62.300 0.368 0.000 1.036 339 V CB -0.659 31.314 31.823 0.249 0.000 0.654 339 V HN 0.489 nan 8.190 nan 0.000 0.451 340 I N 0.180 120.844 120.570 0.156 0.000 2.406 340 I HA -0.129 3.931 4.170 -0.184 0.000 0.249 340 I C 1.929 178.041 176.117 -0.008 0.000 1.122 340 I CA 1.567 62.916 61.300 0.081 0.000 1.431 340 I CB -0.335 37.703 38.000 0.063 0.000 1.087 340 I HN 0.239 nan 8.210 nan 0.000 0.424 341 D N -0.594 119.758 120.400 -0.080 0.000 2.183 341 D HA -0.118 4.412 4.640 -0.184 0.000 0.203 341 D C 1.831 177.815 176.300 -0.527 0.000 0.969 341 D CA 1.312 55.134 54.000 -0.296 0.000 0.842 341 D CB -0.133 40.442 40.800 -0.376 0.000 0.957 341 D HN 0.509 nan 8.370 nan 0.000 0.484 342 H N -2.243 116.624 119.070 -0.338 0.000 2.855 342 H HA 0.186 4.631 4.556 -0.185 0.000 0.259 342 H C 0.740 175.617 175.328 -0.751 0.000 0.972 342 H CA 0.281 55.962 56.048 -0.610 0.000 1.213 342 H CB 0.646 29.854 29.762 -0.924 0.000 1.451 342 H HN 0.137 nan 8.280 nan 0.000 0.484 343 F N 0.149 120.110 119.950 0.019 0.000 2.798 343 F HA 0.163 4.579 4.527 -0.185 0.000 0.328 343 F C 0.081 175.893 175.800 0.021 0.000 1.098 343 F CA -0.274 57.748 58.000 0.036 0.000 1.172 343 F CB 0.931 39.975 39.000 0.074 0.000 1.072 343 F HN -0.185 nan 8.300 nan 0.000 0.555 344 D N 1.267 121.734 120.400 0.112 0.000 3.012 344 D HA -0.193 4.336 4.640 -0.184 0.000 0.222 344 D C -0.242 176.116 176.300 0.097 0.000 1.167 344 D CA 0.839 54.881 54.000 0.069 0.000 0.854 344 D CB -1.365 39.459 40.800 0.039 0.000 1.107 344 D HN 0.232 nan 8.370 nan 0.000 0.421 345 I N 0.868 121.520 120.570 0.137 0.000 2.354 345 I HA 0.166 4.226 4.170 -0.184 0.000 0.292 345 I C 0.792 176.973 176.117 0.107 0.000 0.989 345 I CA -0.673 60.698 61.300 0.117 0.000 1.188 345 I CB 1.616 39.691 38.000 0.124 0.000 1.342 345 I HN -0.104 nan 8.210 nan 0.000 0.457 346 E N 8.077 128.330 120.200 0.087 0.000 2.229 346 E HA 0.522 4.762 4.350 -0.184 0.000 0.283 346 E C -0.993 175.660 176.600 0.087 0.000 1.030 346 E CA -0.472 55.981 56.400 0.088 0.000 0.836 346 E CB 1.092 30.837 29.700 0.076 0.000 1.068 346 E HN 0.613 nan 8.360 nan 0.000 0.401 347 I N 0.087 120.717 120.570 0.100 0.000 3.322 347 I HA 0.568 4.627 4.170 -0.184 0.000 0.313 347 I C -0.761 175.420 176.117 0.108 0.000 1.129 347 I CA -1.293 60.062 61.300 0.092 0.000 0.963 347 I CB 2.062 40.114 38.000 0.085 0.000 1.273 347 I HN 0.373 nan 8.210 nan 0.000 0.473 348 M N 1.009 120.659 119.600 0.083 0.000 2.690 348 M HA 0.538 4.907 4.480 -0.184 0.000 0.302 348 M C 0.291 176.599 176.300 0.013 0.000 1.234 348 M CA -0.437 54.904 55.300 0.069 0.000 0.853 348 M CB 1.564 34.178 32.600 0.024 0.000 1.748 348 M HN 0.968 nan 8.290 nan 0.000 0.469 349 G N 0.020 108.753 108.800 -0.113 0.000 2.666 349 G HA2 0.605 4.455 3.960 -0.184 0.000 0.207 349 G HA3 0.605 4.455 3.960 -0.184 0.000 0.207 349 G C 0.109 174.678 174.900 -0.551 0.000 1.481 349 G CA -0.188 44.549 45.100 -0.605 0.000 1.071 349 G HN 0.776 nan 8.290 nan 0.000 0.572 350 G N -1.743 106.602 108.800 -0.759 0.000 2.557 350 G HA2 0.536 4.385 3.960 -0.184 0.000 0.292 350 G HA3 0.536 4.385 3.960 -0.184 0.000 0.292 350 G C -1.211 173.471 174.900 -0.363 0.000 1.237 350 G CA -0.583 44.220 45.100 -0.495 0.000 0.978 350 G HN 0.547 nan 8.290 nan 0.000 0.498 351 L N -0.199 120.850 121.223 -0.290 0.000 2.526 351 L HA 0.514 4.744 4.340 -0.184 0.000 0.263 351 L C 0.866 177.582 176.870 -0.256 0.000 0.943 351 L CA 0.436 55.129 54.840 -0.244 0.000 0.859 351 L CB 1.470 43.398 42.059 -0.218 0.000 1.313 351 L HN 1.223 nan 8.230 nan 0.000 0.406 352 G N 5.150 113.813 108.800 -0.227 0.000 2.561 352 G HA2 -0.268 3.582 3.960 -0.184 0.000 0.289 352 G HA3 -0.268 3.582 3.960 -0.184 0.000 0.289 352 G C -1.793 173.009 174.900 -0.164 0.000 1.169 352 G CA 0.251 45.228 45.100 -0.205 0.000 0.980 352 G HN 0.513 nan 8.290 nan 0.000 0.550 353 P HA 0.038 nan 4.420 nan 0.000 0.231 353 P C 1.431 178.653 177.300 -0.129 0.000 1.158 353 P CA 2.348 65.384 63.100 -0.106 0.000 0.763 353 P CB -0.147 31.508 31.700 -0.073 0.000 0.805 354 S N -2.794 112.789 115.700 -0.196 0.000 2.539 354 S HA 0.087 4.447 4.470 -0.184 0.000 0.221 354 S C 0.668 175.075 174.600 -0.321 0.000 0.987 354 S CA -0.322 57.708 58.200 -0.282 0.000 0.929 354 S CB -1.150 61.830 63.200 -0.367 0.000 0.832 354 S HN -0.059 nan 8.310 nan 0.000 0.492 355 T N 2.714 117.108 114.554 -0.267 0.000 2.866 355 T HA 0.411 4.650 4.350 -0.184 0.000 0.293 355 T C 1.435 175.970 174.700 -0.275 0.000 1.005 355 T CA 1.110 63.033 62.100 -0.295 0.000 1.162 355 T CB 0.072 68.836 68.868 -0.173 0.000 0.968 355 T HN 1.052 nan 8.240 nan 0.000 0.530 356 G N 3.123 111.647 108.800 -0.460 0.000 2.184 356 G HA2 -0.313 3.537 3.960 -0.184 0.000 0.264 356 G HA3 -0.313 3.537 3.960 -0.184 0.000 0.264 356 G C 0.913 175.704 174.900 -0.181 0.000 0.975 356 G CA 0.676 45.614 45.100 -0.270 0.000 0.642 356 G HN 0.697 nan 8.290 nan 0.000 0.536 357 K N -0.602 119.633 120.400 -0.275 0.000 2.335 357 K HA 0.450 4.659 4.320 -0.184 0.000 0.195 357 K C 0.964 177.430 176.600 -0.225 0.000 1.058 357 K CA 1.106 57.284 56.287 -0.183 0.000 0.988 357 K CB 1.068 33.444 32.500 -0.208 0.000 0.880 357 K HN 0.899 nan 8.250 nan 0.000 0.513 358 V N -1.396 118.307 119.914 -0.353 0.000 3.130 358 V HA 0.524 4.534 4.120 -0.184 0.000 0.310 358 V C -0.913 175.041 176.094 -0.234 0.000 1.158 358 V CA -1.285 60.832 62.300 -0.305 0.000 1.029 358 V CB 1.836 33.375 31.823 -0.473 0.000 1.057 358 V HN -0.071 nan 8.190 nan 0.000 0.436 359 L N 1.890 123.043 121.223 -0.115 0.000 2.334 359 L HA 0.715 4.944 4.340 -0.184 0.000 0.275 359 L C 0.085 176.912 176.870 -0.071 0.000 1.036 359 L CA -0.706 54.099 54.840 -0.058 0.000 0.807 359 L CB 1.805 43.872 42.059 0.013 0.000 1.231 359 L HN 0.673 nan 8.230 nan 0.000 0.438 360 R N 3.302 123.773 120.500 -0.048 0.000 2.480 360 R HA 0.643 4.872 4.340 -0.184 0.000 0.306 360 R C -1.264 175.046 176.300 0.016 0.000 0.958 360 R CA -0.585 55.499 56.100 -0.026 0.000 0.861 360 R CB 2.128 32.401 30.300 -0.046 0.000 1.171 360 R HN 0.492 nan 8.270 nan 0.000 0.445 361 I N 1.651 122.239 120.570 0.031 0.000 2.418 361 I HA 0.346 4.406 4.170 -0.184 0.000 0.287 361 I C 0.550 176.697 176.117 0.051 0.000 1.008 361 I CA -0.663 60.663 61.300 0.043 0.000 1.104 361 I CB 2.178 40.203 38.000 0.041 0.000 1.264 361 I HN 0.643 nan 8.210 nan 0.000 0.438 362 G N 6.650 115.482 108.800 0.053 0.000 2.377 362 G HA2 0.681 4.531 3.960 -0.184 0.000 0.299 362 G HA3 0.681 4.531 3.960 -0.184 0.000 0.299 362 G C -0.683 174.253 174.900 0.061 0.000 1.150 362 G CA -0.437 44.699 45.100 0.061 0.000 0.847 362 G HN 0.511 nan 8.290 nan 0.000 0.501 363 L N 2.643 123.911 121.223 0.076 0.000 2.433 363 L HA 0.362 4.592 4.340 -0.184 0.000 0.256 363 L C -0.648 176.309 176.870 0.146 0.000 1.063 363 L CA -0.274 54.610 54.840 0.073 0.000 0.922 363 L CB 0.989 43.075 42.059 0.046 0.000 1.238 363 L HN 0.219 nan 8.230 nan 0.000 0.466 364 L N 2.597 123.893 121.223 0.122 0.000 2.319 364 L HA 0.679 4.909 4.340 -0.184 0.000 0.281 364 L C 1.103 178.081 176.870 0.180 0.000 1.005 364 L CA -0.321 54.633 54.840 0.191 0.000 0.828 364 L CB 1.484 43.614 42.059 0.117 0.000 1.227 364 L HN 0.722 nan 8.230 nan 0.000 0.415 365 G N 2.144 111.169 108.800 0.376 0.000 2.602 365 G HA2 -0.425 3.424 3.960 -0.184 0.000 0.310 365 G HA3 -0.425 3.424 3.960 -0.184 0.000 0.310 365 G C 1.058 175.971 174.900 0.021 0.000 1.183 365 G CA 0.570 45.799 45.100 0.215 0.000 0.979 365 G HN 0.942 nan 8.290 nan 0.000 0.545 366 C N 0.051 119.371 119.300 0.033 0.000 2.472 366 C HA 0.280 4.629 4.460 -0.184 0.000 0.278 366 C C 2.198 177.182 174.990 -0.010 0.000 1.447 366 C CA 1.361 60.381 59.018 0.003 0.000 1.773 366 C CB -1.332 26.420 27.740 0.019 0.000 1.793 366 C HN 0.529 nan 8.230 nan 0.000 0.544 367 N N 1.541 120.241 118.700 -0.000 0.000 2.422 367 N HA 0.215 4.845 4.740 -0.184 0.000 0.181 367 N C 0.870 176.365 175.510 -0.025 0.000 1.080 367 N CA 0.936 53.987 53.050 0.002 0.000 0.893 367 N CB -0.108 38.396 38.487 0.029 0.000 0.973 367 N HN 0.658 nan 8.380 nan 0.000 0.456 368 A N 1.027 123.793 122.820 -0.090 0.000 2.981 368 A HA 0.313 4.523 4.320 -0.184 0.000 0.280 368 A C 0.272 177.783 177.584 -0.121 0.000 1.743 368 A CA -0.196 51.753 52.037 -0.147 0.000 1.430 368 A CB -1.099 17.660 19.000 -0.401 0.000 1.085 368 A HN 0.208 nan 8.150 nan 0.000 0.597 369 T N -2.618 111.905 114.554 -0.051 0.000 2.906 369 T HA 0.491 4.730 4.350 -0.184 0.000 0.295 369 T C 0.874 175.576 174.700 0.003 0.000 1.061 369 T CA -0.873 61.204 62.100 -0.039 0.000 1.000 369 T CB 1.382 70.232 68.868 -0.029 0.000 1.103 369 T HN 0.422 nan 8.240 nan 0.000 0.486 370 R N 0.284 120.764 120.500 -0.033 0.000 2.120 370 R HA -0.083 4.147 4.340 -0.184 0.000 0.234 370 R C 2.244 178.597 176.300 0.088 0.000 1.123 370 R CA 1.585 57.676 56.100 -0.016 0.000 0.975 370 R CB -0.194 29.921 30.300 -0.308 0.000 0.866 370 R HN 0.854 nan 8.270 nan 0.000 0.446 371 E N 0.646 120.864 120.200 0.031 0.000 2.077 371 E HA -0.191 4.049 4.350 -0.184 0.000 0.193 371 E C 1.392 178.026 176.600 0.057 0.000 0.989 371 E CA 1.154 57.580 56.400 0.043 0.000 0.800 371 E CB 0.126 29.839 29.700 0.020 0.000 0.746 371 E HN 0.269 nan 8.360 nan 0.000 0.452 372 N N -0.005 118.725 118.700 0.050 0.000 2.216 372 N HA -0.106 4.523 4.740 -0.184 0.000 0.183 372 N C 1.876 177.416 175.510 0.050 0.000 1.017 372 N CA 0.803 53.880 53.050 0.045 0.000 0.861 372 N CB -0.171 38.337 38.487 0.034 0.000 0.986 372 N HN 0.046 nan 8.380 nan 0.000 0.428 373 V N 1.944 121.908 119.914 0.084 0.000 2.287 373 V HA -0.213 3.797 4.120 -0.184 0.000 0.248 373 V C 1.654 177.772 176.094 0.040 0.000 1.053 373 V CA 1.691 64.034 62.300 0.073 0.000 1.027 373 V CB -0.480 31.444 31.823 0.169 0.000 0.646 373 V HN 0.197 nan 8.190 nan 0.000 0.447 374 D N -0.248 120.216 120.400 0.107 0.000 2.149 374 D HA -0.144 4.386 4.640 -0.184 0.000 0.198 374 D C 2.413 178.716 176.300 0.005 0.000 0.990 374 D CA 1.207 55.245 54.000 0.064 0.000 0.839 374 D CB -0.240 40.622 40.800 0.104 0.000 0.948 374 D HN 0.414 nan 8.370 nan 0.000 0.460 375 R N 0.260 120.768 120.500 0.013 0.000 2.066 375 R HA -0.036 4.194 4.340 -0.184 0.000 0.232 375 R C 2.387 178.647 176.300 -0.068 0.000 1.131 375 R CA 0.548 56.642 56.100 -0.010 0.000 0.955 375 R CB -0.628 29.690 30.300 0.031 0.000 0.851 375 R HN 0.058 nan 8.270 nan 0.000 0.432 376 V N 0.909 120.799 119.914 -0.040 0.000 2.427 376 V HA -0.214 3.795 4.120 -0.184 0.000 0.248 376 V C 1.787 177.823 176.094 -0.097 0.000 1.051 376 V CA 2.161 64.429 62.300 -0.053 0.000 1.048 376 V CB -0.276 31.541 31.823 -0.010 0.000 0.666 376 V HN 0.407 nan 8.190 nan 0.000 0.456 377 T N 1.101 115.600 114.554 -0.092 0.000 2.665 377 T HA -0.247 3.992 4.350 -0.184 0.000 0.268 377 T C 1.559 176.174 174.700 -0.141 0.000 1.035 377 T CA 2.140 64.175 62.100 -0.108 0.000 1.151 377 T CB -0.328 68.476 68.868 -0.107 0.000 0.862 377 T HN 0.915 nan 8.240 nan 0.000 0.438 378 E N 1.206 121.301 120.200 -0.174 0.000 2.285 378 E HA 0.196 4.435 4.350 -0.184 0.000 0.194 378 E C 2.204 178.511 176.600 -0.490 0.000 0.997 378 E CA 0.722 56.981 56.400 -0.235 0.000 0.845 378 E CB -0.217 29.382 29.700 -0.169 0.000 0.782 378 E HN 0.469 nan 8.360 nan 0.000 0.491 379 A N 1.424 123.890 122.820 -0.590 0.000 1.930 379 A HA 0.062 4.272 4.320 -0.184 0.000 0.215 379 A C 2.179 179.620 177.584 -0.238 0.000 1.176 379 A CA 0.572 52.134 52.037 -0.792 0.000 0.632 379 A CB -0.451 18.267 19.000 -0.471 0.000 0.819 379 A HN 0.255 nan 8.150 nan 0.000 0.445 380 L N -1.126 120.006 121.223 -0.153 0.000 2.109 380 L HA -0.087 4.142 4.340 -0.184 0.000 0.207 380 L C 2.719 179.524 176.870 -0.109 0.000 1.086 380 L CA 1.269 56.056 54.840 -0.089 0.000 0.760 380 L CB -0.333 41.676 42.059 -0.083 0.000 0.910 380 L HN 0.425 nan 8.230 nan 0.000 0.437 381 R N 0.181 120.610 120.500 -0.117 0.000 2.091 381 R HA -0.204 4.026 4.340 -0.184 0.000 0.238 381 R C 2.242 178.509 176.300 -0.054 0.000 1.136 381 R CA 1.628 57.676 56.100 -0.087 0.000 0.959 381 R CB -0.212 30.041 30.300 -0.079 0.000 0.856 381 R HN 0.357 nan 8.270 nan 0.000 0.437 382 A N 0.166 122.973 122.820 -0.020 0.000 1.968 382 A HA 0.031 4.241 4.320 -0.184 0.000 0.217 382 A C 2.251 179.755 177.584 -0.133 0.000 1.169 382 A CA 1.249 53.358 52.037 0.121 0.000 0.638 382 A CB -0.503 18.753 19.000 0.426 0.000 0.812 382 A HN 0.511 nan 8.150 nan 0.000 0.446 383 A N 0.073 122.748 122.820 -0.240 0.000 1.877 383 A HA -0.043 4.167 4.320 -0.184 0.000 0.216 383 A C 2.098 179.536 177.584 -0.244 0.000 1.186 383 A CA 1.480 53.232 52.037 -0.476 0.000 0.620 383 A CB -0.614 18.316 19.000 -0.115 0.000 0.822 383 A HN 0.461 nan 8.150 nan 0.000 0.443 384 L N -0.744 120.388 121.223 -0.153 0.000 2.141 384 L HA -0.210 4.020 4.340 -0.184 0.000 0.209 384 L C 2.820 179.722 176.870 0.052 0.000 1.094 384 L CA 1.645 56.441 54.840 -0.073 0.000 0.763 384 L CB -0.412 41.554 42.059 -0.155 0.000 0.908 384 L HN 0.643 nan 8.230 nan 0.000 0.437 385 Q N -0.806 118.957 119.800 -0.062 0.000 2.172 385 Q HA -0.166 4.064 4.340 -0.184 0.000 0.200 385 Q C 1.811 177.650 176.000 -0.267 0.000 0.964 385 Q CA 1.172 56.886 55.803 -0.148 0.000 0.855 385 Q CB 0.173 28.801 28.738 -0.184 0.000 0.918 385 Q HN 0.569 nan 8.270 nan 0.000 0.444 386 H N -1.921 117.043 119.070 -0.177 0.000 2.622 386 H HA 0.176 4.622 4.556 -0.184 0.000 0.269 386 H C 0.932 176.190 175.328 -0.118 0.000 0.977 386 H CA 0.276 56.214 56.048 -0.182 0.000 1.179 386 H CB 0.791 30.363 29.762 -0.316 0.000 1.458 386 H HN 0.326 nan 8.280 nan 0.000 0.531 387 C N 1.280 120.604 119.300 0.040 0.000 3.183 387 C HA 0.179 4.528 4.460 -0.184 0.000 0.285 387 C C -1.759 173.188 174.990 -0.073 0.000 1.313 387 C CA -0.614 58.457 59.018 0.089 0.000 1.711 387 C CB 0.012 27.866 27.740 0.190 0.000 2.135 387 C HN 0.285 nan 8.230 nan 0.000 0.651 388 P HA 0.073 nan 4.420 nan 0.000 0.265 388 P C -0.638 176.444 177.300 -0.363 0.000 1.193 388 P CA 1.011 63.712 63.100 -0.665 0.000 0.765 388 P CB 0.535 31.998 31.700 -0.396 0.000 0.823 389 K N 2.803 122.978 120.400 -0.374 0.000 2.185 389 K HA 0.281 4.491 4.320 -0.184 0.000 0.271 389 K C 0.301 176.813 176.600 -0.147 0.000 1.013 389 K CA -0.503 55.667 56.287 -0.195 0.000 0.943 389 K CB 0.680 33.089 32.500 -0.153 0.000 0.998 389 K HN 0.309 nan 8.250 nan 0.000 0.468 390 K N 1.398 121.741 120.400 -0.095 0.000 2.132 390 K HA 0.297 4.507 4.320 -0.184 0.000 0.241 390 K C -0.545 176.022 176.600 -0.055 0.000 1.000 390 K CA -0.685 55.560 56.287 -0.071 0.000 0.911 390 K CB 0.802 33.270 32.500 -0.053 0.000 1.093 390 K HN 0.193 nan 8.250 nan 0.000 0.460 391 K N 2.002 122.376 120.400 -0.043 0.000 2.425 391 K HA 0.285 4.495 4.320 -0.184 0.000 0.259 391 K C -0.470 176.115 176.600 -0.025 0.000 0.978 391 K CA -0.815 55.452 56.287 -0.033 0.000 0.883 391 K CB 1.033 33.515 32.500 -0.031 0.000 1.110 391 K HN 0.266 nan 8.250 nan 0.000 0.436 392 L N 0.000 121.210 121.223 -0.021 0.000 2.949 392 L HA 0.000 4.230 4.340 -0.184 0.000 0.249 392 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 392 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502