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 1smq_1_A DATA FIRST_RESID 26 DATA SEQUENCE LNKELETLRE ENRVKSDMLK EKLSKDAENH KAYLKSHQVH RHKLKEMEKE DATA SEQUENCE EPLLNEDKER TVLFPIKYHE IWQAYKRAEA SFWTAEEIDL SKDIHDWNNR DATA SEQUENCE MNENERFFIS RVLAFFAASX XXXXENLVEN FSTEVQIPEA KSFYGFQIMI DATA SEQUENCE ENIHSETYSL LIDTYIKDPK ESEFLFNAIH TIPEIGEKAE WALRWIQDAD DATA SEQUENCE ALFGERLVAF ASIEGVFFSG SFASIFWLKK RGMMPGLTFS NELICRDEGL DATA SEQUENCE HTDFACLLFA HLKNKPDPAI VEKIVTEAVE IEQRYFLDAL PVALLGMNAD DATA SEQUENCE LMNQYVEFVA DRLLVAFGNK KYYKVENPFD FMEN 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.807 176.870 -0.104 0.000 1.165 26 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 26 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 27 N N 0.103 118.752 118.700 -0.084 0.000 2.430 27 N HA -0.137 4.604 4.740 0.002 0.000 0.186 27 N C 0.979 176.457 175.510 -0.054 0.000 1.032 27 N CA 0.753 53.757 53.050 -0.076 0.000 0.893 27 N CB -0.102 38.363 38.487 -0.037 0.000 0.957 27 N HN 0.283 nan 8.380 nan 0.000 0.442 28 K N 1.182 121.554 120.400 -0.046 0.000 1.987 28 K HA -0.228 4.093 4.320 0.002 0.000 0.216 28 K C 1.940 178.521 176.600 -0.032 0.000 1.051 28 K CA 1.436 57.704 56.287 -0.031 0.000 0.942 28 K CB -0.757 31.727 32.500 -0.028 0.000 0.722 28 K HN 0.460 nan 8.250 nan 0.000 0.444 29 E N 0.918 121.092 120.200 -0.044 0.000 2.085 29 E HA -0.214 4.138 4.350 0.002 0.000 0.194 29 E C 2.136 178.718 176.600 -0.030 0.000 0.994 29 E CA 0.994 57.372 56.400 -0.036 0.000 0.801 29 E CB -0.150 29.521 29.700 -0.048 0.000 0.743 29 E HN 0.104 nan 8.360 nan 0.000 0.453 30 L N 1.412 122.601 121.223 -0.056 0.000 2.013 30 L HA -0.234 4.107 4.340 0.002 0.000 0.212 30 L C 2.336 179.207 176.870 0.002 0.000 1.073 30 L CA 2.351 57.170 54.840 -0.034 0.000 0.753 30 L CB -0.601 41.413 42.059 -0.075 0.000 0.890 30 L HN 0.211 nan 8.230 nan 0.000 0.432 31 E N -1.210 118.987 120.200 -0.006 0.000 2.051 31 E HA -0.184 4.168 4.350 0.002 0.000 0.192 31 E C 2.031 178.637 176.600 0.010 0.000 0.991 31 E CA 1.978 58.381 56.400 0.005 0.000 0.799 31 E CB -0.352 29.348 29.700 -0.001 0.000 0.748 31 E HN 0.548 nan 8.360 nan 0.000 0.449 32 T N 0.996 115.553 114.554 0.005 0.000 2.684 32 T HA -0.179 4.173 4.350 0.002 0.000 0.267 32 T C 1.923 176.634 174.700 0.019 0.000 1.036 32 T CA 1.583 63.688 62.100 0.009 0.000 1.148 32 T CB -0.415 68.456 68.868 0.004 0.000 0.863 32 T HN 0.114 nan 8.240 nan 0.000 0.436 33 L N 0.209 121.446 121.223 0.024 0.000 2.012 33 L HA -0.120 4.221 4.340 0.002 0.000 0.210 33 L C 2.961 179.862 176.870 0.052 0.000 1.073 33 L CA 1.515 56.380 54.840 0.041 0.000 0.748 33 L CB -0.475 41.616 42.059 0.054 0.000 0.891 33 L HN 0.145 nan 8.230 nan 0.000 0.431 34 R N -0.458 120.073 120.500 0.050 0.000 2.092 34 R HA -0.184 4.157 4.340 0.002 0.000 0.231 34 R C 2.242 178.566 176.300 0.040 0.000 1.119 34 R CA 1.192 57.323 56.100 0.052 0.000 0.970 34 R CB -0.177 30.151 30.300 0.047 0.000 0.864 34 R HN 0.230 nan 8.270 nan 0.000 0.440 35 E N 1.502 121.720 120.200 0.030 0.000 2.038 35 E HA -0.219 4.133 4.350 0.002 0.000 0.195 35 E C 1.444 178.060 176.600 0.026 0.000 1.000 35 E CA 1.819 58.233 56.400 0.024 0.000 0.803 35 E CB -0.017 29.693 29.700 0.018 0.000 0.750 35 E HN 0.340 nan 8.360 nan 0.000 0.448 36 E N -0.334 119.883 120.200 0.028 0.000 2.219 36 E HA -0.158 4.193 4.350 0.002 0.000 0.198 36 E C 0.366 176.986 176.600 0.033 0.000 0.998 36 E CA 1.026 57.443 56.400 0.028 0.000 0.818 36 E CB -0.154 29.564 29.700 0.029 0.000 0.741 36 E HN 0.230 nan 8.360 nan 0.000 0.477 37 N N 0.331 119.055 118.700 0.040 0.000 2.541 37 N HA 0.088 4.829 4.740 0.002 0.000 0.297 37 N C 0.623 176.157 175.510 0.040 0.000 1.503 37 N CA 0.015 53.092 53.050 0.045 0.000 0.919 37 N CB 1.080 39.604 38.487 0.062 0.000 1.305 37 N HN 0.009 nan 8.380 nan 0.000 0.501 38 R N 0.076 120.595 120.500 0.031 0.000 2.105 38 R HA 0.179 4.521 4.340 0.002 0.000 0.214 38 R C 1.431 177.745 176.300 0.024 0.000 1.091 38 R CA 0.910 57.025 56.100 0.026 0.000 1.007 38 R CB -0.517 29.795 30.300 0.021 0.000 0.912 38 R HN -0.080 nan 8.270 nan 0.000 0.450 39 V N 1.619 121.547 119.914 0.024 0.000 2.237 39 V HA -0.216 3.905 4.120 0.002 0.000 0.245 39 V C 2.255 178.364 176.094 0.025 0.000 1.046 39 V CA 2.223 64.536 62.300 0.022 0.000 1.007 39 V CB -0.623 31.212 31.823 0.021 0.000 0.638 39 V HN 0.293 nan 8.190 nan 0.000 0.445 40 K N 0.746 121.164 120.400 0.029 0.000 2.063 40 K HA -0.169 4.152 4.320 0.002 0.000 0.208 40 K C 2.442 179.062 176.600 0.033 0.000 1.048 40 K CA 1.965 58.272 56.287 0.034 0.000 0.928 40 K CB -0.879 31.644 32.500 0.039 0.000 0.713 40 K HN 0.405 nan 8.250 nan 0.000 0.442 41 S N 0.500 116.219 115.700 0.032 0.000 2.365 41 S HA -0.197 4.274 4.470 0.002 0.000 0.221 41 S C 1.539 176.151 174.600 0.019 0.000 1.037 41 S CA 1.938 60.152 58.200 0.025 0.000 1.060 41 S CB -0.693 62.520 63.200 0.022 0.000 0.974 41 S HN 0.439 nan 8.310 nan 0.000 0.427 42 D N 0.910 121.322 120.400 0.019 0.000 2.149 42 D HA -0.102 4.539 4.640 0.002 0.000 0.198 42 D C 1.966 178.280 176.300 0.023 0.000 0.990 42 D CA 0.998 55.009 54.000 0.018 0.000 0.839 42 D CB -0.438 40.372 40.800 0.017 0.000 0.948 42 D HN 0.348 nan 8.370 nan 0.000 0.460 43 M N 0.401 120.017 119.600 0.026 0.000 2.106 43 M HA -0.158 4.324 4.480 0.002 0.000 0.259 43 M C 1.919 178.240 176.300 0.035 0.000 1.068 43 M CA 1.256 56.574 55.300 0.031 0.000 1.100 43 M CB -0.489 32.131 32.600 0.033 0.000 1.351 43 M HN 0.037 nan 8.290 nan 0.000 0.404 44 L N -0.565 120.678 121.223 0.033 0.000 2.068 44 L HA -0.173 4.169 4.340 0.002 0.000 0.204 44 L C 2.539 179.427 176.870 0.030 0.000 1.076 44 L CA 1.051 55.912 54.840 0.034 0.000 0.753 44 L CB -0.868 41.208 42.059 0.028 0.000 0.910 44 L HN 0.285 nan 8.230 nan 0.000 0.439 45 K N 0.556 120.968 120.400 0.021 0.000 2.160 45 K HA -0.277 4.044 4.320 0.002 0.000 0.206 45 K C 1.963 178.577 176.600 0.024 0.000 1.047 45 K CA 1.892 58.189 56.287 0.016 0.000 0.930 45 K CB 0.148 32.653 32.500 0.008 0.000 0.720 45 K HN 0.169 nan 8.250 nan 0.000 0.450 46 E N 0.906 121.123 120.200 0.027 0.000 2.051 46 E HA -0.104 4.248 4.350 0.002 0.000 0.189 46 E C 1.753 178.377 176.600 0.039 0.000 0.979 46 E CA 1.168 57.586 56.400 0.031 0.000 0.803 46 E CB 0.027 29.744 29.700 0.028 0.000 0.761 46 E HN 0.137 nan 8.360 nan 0.000 0.451 47 K N -0.057 120.369 120.400 0.043 0.000 2.442 47 K HA -0.088 4.233 4.320 0.002 0.000 0.198 47 K C 1.659 178.297 176.600 0.063 0.000 1.044 47 K CA 0.645 56.964 56.287 0.053 0.000 0.948 47 K CB 0.027 32.560 32.500 0.055 0.000 0.762 47 K HN 0.223 nan 8.250 nan 0.000 0.472 48 L N -0.137 121.123 121.223 0.062 0.000 2.168 48 L HA -0.105 4.237 4.340 0.002 0.000 0.203 48 L C 2.481 179.395 176.870 0.074 0.000 1.078 48 L CA 0.807 55.694 54.840 0.079 0.000 0.780 48 L CB -0.445 41.661 42.059 0.078 0.000 0.939 48 L HN 0.211 nan 8.230 nan 0.000 0.451 49 S N 1.398 117.131 115.700 0.055 0.000 2.368 49 S HA -0.287 4.184 4.470 0.002 0.000 0.226 49 S C 1.516 176.144 174.600 0.048 0.000 1.044 49 S CA 1.619 59.846 58.200 0.046 0.000 1.062 49 S CB -0.821 62.400 63.200 0.035 0.000 0.931 49 S HN 0.530 nan 8.310 nan 0.000 0.440 50 K N 1.124 121.554 120.400 0.050 0.000 3.025 50 K HA 0.196 4.517 4.320 0.002 0.000 0.260 50 K C -0.167 176.472 176.600 0.066 0.000 1.023 50 K CA 0.422 56.741 56.287 0.052 0.000 1.194 50 K CB -0.056 32.473 32.500 0.049 0.000 1.094 50 K HN 0.332 nan 8.250 nan 0.000 0.460 51 D N 0.506 120.948 120.400 0.070 0.000 2.454 51 D HA 0.073 4.714 4.640 0.002 0.000 0.219 51 D C 1.533 177.866 176.300 0.056 0.000 1.081 51 D CA 0.288 54.339 54.000 0.084 0.000 0.867 51 D CB 0.593 41.460 40.800 0.112 0.000 1.054 51 D HN 0.411 nan 8.370 nan 0.000 0.500 52 A N 0.957 123.801 122.820 0.040 0.000 2.014 52 A HA -0.134 4.187 4.320 0.002 0.000 0.218 52 A C 2.024 179.638 177.584 0.051 0.000 1.163 52 A CA 1.351 53.400 52.037 0.020 0.000 0.652 52 A CB 0.032 19.041 19.000 0.014 0.000 0.808 52 A HN 0.034 nan 8.150 nan 0.000 0.449 53 E N 0.750 120.984 120.200 0.058 0.000 2.065 53 E HA -0.123 4.228 4.350 0.002 0.000 0.191 53 E C 1.901 178.550 176.600 0.082 0.000 0.960 53 E CA 0.980 57.415 56.400 0.058 0.000 0.824 53 E CB -0.530 29.198 29.700 0.046 0.000 0.793 53 E HN 0.553 nan 8.360 nan 0.000 0.459 54 N N -0.068 118.687 118.700 0.093 0.000 2.242 54 N HA -0.304 4.438 4.740 0.002 0.000 0.191 54 N C 1.620 177.224 175.510 0.156 0.000 1.005 54 N CA 1.747 54.865 53.050 0.115 0.000 0.877 54 N CB -0.287 38.268 38.487 0.112 0.000 0.983 54 N HN 0.278 nan 8.380 nan 0.000 0.439 55 H N 0.563 119.641 119.070 0.013 0.000 2.294 55 H HA 0.154 4.711 4.556 0.002 0.000 0.306 55 H C 1.971 177.317 175.328 0.030 0.000 1.065 55 H CA 1.689 57.721 56.048 -0.026 0.000 1.343 55 H CB -0.048 29.606 29.762 -0.180 0.000 1.396 55 H HN 0.127 nan 8.280 nan 0.000 0.506 56 K N 0.078 120.491 120.400 0.022 0.000 2.059 56 K HA -0.241 4.080 4.320 0.002 0.000 0.212 56 K C 2.300 178.887 176.600 -0.022 0.000 1.050 56 K CA 1.285 57.551 56.287 -0.034 0.000 0.927 56 K CB -0.316 32.185 32.500 0.003 0.000 0.714 56 K HN 0.348 nan 8.250 nan 0.000 0.447 57 A N 1.133 123.973 122.820 0.033 0.000 1.859 57 A HA -0.257 4.064 4.320 0.002 0.000 0.217 57 A C 2.090 179.724 177.584 0.084 0.000 1.198 57 A CA 1.836 53.907 52.037 0.055 0.000 0.629 57 A CB -1.088 17.963 19.000 0.085 0.000 0.830 57 A HN 0.445 nan 8.150 nan 0.000 0.446 58 Y N 0.537 120.842 120.300 0.008 0.000 2.030 58 Y HA -0.259 4.292 4.550 0.002 0.000 0.274 58 Y C 2.148 178.115 175.900 0.111 0.000 1.153 58 Y CA 2.165 60.313 58.100 0.079 0.000 1.115 58 Y CB -0.617 37.840 38.460 -0.005 0.000 0.969 58 Y HN 0.233 nan 8.280 nan 0.000 0.488 59 L N 0.164 121.342 121.223 -0.075 0.000 2.021 59 L HA -0.323 4.018 4.340 0.002 0.000 0.215 59 L C 2.547 179.348 176.870 -0.115 0.000 1.074 59 L CA 2.050 56.795 54.840 -0.158 0.000 0.760 59 L CB -0.801 41.131 42.059 -0.212 0.000 0.889 59 L HN 0.201 nan 8.230 nan 0.000 0.433 60 K N 0.860 121.207 120.400 -0.089 0.000 2.059 60 K HA -0.224 4.098 4.320 0.002 0.000 0.212 60 K C 1.966 178.502 176.600 -0.107 0.000 1.050 60 K CA 2.211 58.451 56.287 -0.077 0.000 0.927 60 K CB -0.407 32.061 32.500 -0.054 0.000 0.714 60 K HN 0.416 nan 8.250 nan 0.000 0.447 61 S N -1.192 114.417 115.700 -0.150 0.000 2.605 61 S HA 0.049 4.521 4.470 0.002 0.000 0.217 61 S C 0.720 175.019 174.600 -0.502 0.000 0.958 61 S CA -0.193 57.839 58.200 -0.279 0.000 0.919 61 S CB -0.248 62.776 63.200 -0.294 0.000 0.780 61 S HN 0.382 nan 8.310 nan 0.000 0.507 62 H N 0.141 119.065 119.070 -0.243 0.000 3.078 62 H HA 0.321 4.879 4.556 0.002 0.000 0.263 62 H C 1.240 176.512 175.328 -0.093 0.000 1.177 62 H CA -0.168 55.757 56.048 -0.205 0.000 1.128 62 H CB 0.216 29.724 29.762 -0.423 0.000 1.623 62 H HN 0.428 nan 8.280 nan 0.000 0.592 63 Q N 0.670 120.458 119.800 -0.021 0.000 2.156 63 Q HA -0.148 4.193 4.340 0.002 0.000 0.211 63 Q C 2.098 178.117 176.000 0.032 0.000 0.995 63 Q CA 2.095 57.894 55.803 -0.006 0.000 0.877 63 Q CB 0.242 28.956 28.738 -0.040 0.000 0.920 63 Q HN 0.189 nan 8.270 nan 0.000 0.416 64 V N -0.784 119.145 119.914 0.025 0.000 2.379 64 V HA -0.232 3.890 4.120 0.002 0.000 0.245 64 V C 1.982 178.164 176.094 0.146 0.000 1.044 64 V CA 2.051 64.384 62.300 0.054 0.000 1.036 64 V CB -0.552 31.280 31.823 0.016 0.000 0.664 64 V HN 0.440 nan 8.190 nan 0.000 0.453 65 H N 1.204 120.305 119.070 0.052 0.000 2.293 65 H HA -0.098 4.459 4.556 0.002 0.000 0.300 65 H C 2.411 177.789 175.328 0.083 0.000 1.082 65 H CA 1.961 58.056 56.048 0.078 0.000 1.308 65 H CB -0.134 29.696 29.762 0.114 0.000 1.375 65 H HN 0.256 nan 8.280 nan 0.000 0.495 66 R N -1.064 119.437 120.500 0.001 0.000 2.249 66 R HA -0.167 4.175 4.340 0.002 0.000 0.230 66 R C 2.036 178.306 176.300 -0.049 0.000 1.121 66 R CA 1.327 57.388 56.100 -0.066 0.000 0.997 66 R CB -0.374 29.939 30.300 0.022 0.000 0.867 66 R HN 0.532 nan 8.270 nan 0.000 0.465 67 H N 1.255 120.286 119.070 -0.064 0.000 2.363 67 H HA 0.014 4.571 4.556 0.002 0.000 0.301 67 H C 1.663 176.953 175.328 -0.064 0.000 1.074 67 H CA 1.490 57.509 56.048 -0.049 0.000 1.354 67 H CB 0.281 30.026 29.762 -0.028 0.000 1.397 67 H HN -0.025 nan 8.280 nan 0.000 0.516 68 K N 0.094 120.457 120.400 -0.061 0.000 2.026 68 K HA -0.118 4.203 4.320 0.002 0.000 0.208 68 K C 2.279 178.779 176.600 -0.167 0.000 1.048 68 K CA 1.598 57.826 56.287 -0.097 0.000 0.929 68 K CB -0.136 32.350 32.500 -0.022 0.000 0.713 68 K HN 0.290 nan 8.250 nan 0.000 0.439 69 L N 1.034 122.128 121.223 -0.215 0.000 1.961 69 L HA -0.200 4.141 4.340 0.002 0.000 0.210 69 L C 2.538 179.324 176.870 -0.141 0.000 1.072 69 L CA 1.337 56.071 54.840 -0.177 0.000 0.749 69 L CB -0.640 41.295 42.059 -0.206 0.000 0.889 69 L HN 0.081 nan 8.230 nan 0.000 0.432 70 K N 0.628 120.941 120.400 -0.145 0.000 2.286 70 K HA -0.255 4.067 4.320 0.002 0.000 0.203 70 K C 1.870 178.366 176.600 -0.174 0.000 1.045 70 K CA 1.649 57.857 56.287 -0.132 0.000 0.935 70 K CB -0.095 32.334 32.500 -0.119 0.000 0.737 70 K HN 0.354 nan 8.250 nan 0.000 0.460 71 E N -0.648 119.409 120.200 -0.240 0.000 2.122 71 E HA 0.006 4.357 4.350 0.002 0.000 0.190 71 E C 1.654 178.171 176.600 -0.138 0.000 0.977 71 E CA 0.720 56.980 56.400 -0.232 0.000 0.820 71 E CB 0.030 29.534 29.700 -0.326 0.000 0.770 71 E HN 0.356 nan 8.360 nan 0.000 0.462 72 M N 0.340 119.870 119.600 -0.117 0.000 2.492 72 M HA -0.057 4.424 4.480 0.002 0.000 0.262 72 M C 1.979 178.235 176.300 -0.074 0.000 1.090 72 M CA 0.737 55.991 55.300 -0.078 0.000 1.110 72 M CB 0.069 32.632 32.600 -0.062 0.000 1.407 72 M HN 0.113 nan 8.290 nan 0.000 0.470 73 E N 1.405 121.554 120.200 -0.086 0.000 2.114 73 E HA -0.247 4.104 4.350 0.002 0.000 0.199 73 E C 1.271 177.813 176.600 -0.097 0.000 1.008 73 E CA 1.443 57.793 56.400 -0.083 0.000 0.810 73 E CB 0.076 29.726 29.700 -0.083 0.000 0.739 73 E HN 0.417 nan 8.360 nan 0.000 0.456 74 K N 0.080 120.424 120.400 -0.093 0.000 2.589 74 K HA -0.121 4.200 4.320 0.002 0.000 0.195 74 K C 0.833 177.392 176.600 -0.069 0.000 1.040 74 K CA 0.815 57.050 56.287 -0.086 0.000 0.950 74 K CB 0.061 32.516 32.500 -0.076 0.000 0.781 74 K HN 0.220 nan 8.250 nan 0.000 0.486 75 E N 0.226 120.389 120.200 -0.062 0.000 2.630 75 E HA 0.039 4.391 4.350 0.002 0.000 0.218 75 E C -0.647 175.933 176.600 -0.033 0.000 0.977 75 E CA -0.105 56.270 56.400 -0.042 0.000 1.038 75 E CB 0.727 30.408 29.700 -0.032 0.000 1.051 75 E HN 0.171 nan 8.360 nan 0.000 0.487 76 E N 1.451 121.620 120.200 -0.051 0.000 2.259 76 E HA 0.059 4.410 4.350 0.002 0.000 0.281 76 E C -1.902 174.681 176.600 -0.028 0.000 1.037 76 E CA -1.894 54.484 56.400 -0.035 0.000 0.854 76 E CB 1.187 30.850 29.700 -0.062 0.000 1.051 76 E HN -0.015 nan 8.360 nan 0.000 0.409 77 P HA -0.172 nan 4.420 nan 0.000 0.215 77 P C 1.347 178.658 177.300 0.018 0.000 1.157 77 P CA 1.059 64.191 63.100 0.054 0.000 0.874 77 P CB 0.180 31.960 31.700 0.134 0.000 0.790 78 L N -1.691 119.536 121.223 0.006 0.000 2.351 78 L HA -0.147 4.194 4.340 0.002 0.000 0.220 78 L C 1.769 178.547 176.870 -0.153 0.000 1.127 78 L CA 1.053 55.847 54.840 -0.076 0.000 0.786 78 L CB -0.635 41.408 42.059 -0.027 0.000 0.914 78 L HN 0.067 nan 8.230 nan 0.000 0.443 79 L N -1.372 119.750 121.223 -0.168 0.000 2.728 79 L HA 0.224 4.565 4.340 0.002 0.000 0.238 79 L C -0.123 176.666 176.870 -0.136 0.000 1.143 79 L CA -0.048 54.661 54.840 -0.218 0.000 0.937 79 L CB 0.007 41.883 42.059 -0.304 0.000 1.225 79 L HN 0.208 nan 8.230 nan 0.000 0.507 80 N N 0.738 119.387 118.700 -0.084 0.000 2.352 80 N HA 0.216 4.958 4.740 0.002 0.000 0.291 80 N C -0.654 174.837 175.510 -0.032 0.000 1.040 80 N CA -0.442 52.575 53.050 -0.056 0.000 0.864 80 N CB 1.992 40.454 38.487 -0.042 0.000 1.440 80 N HN 0.058 nan 8.380 nan 0.000 0.483 81 E N 0.580 120.762 120.200 -0.030 0.000 2.465 81 E HA -0.108 4.243 4.350 0.002 0.000 0.260 81 E C -0.457 176.143 176.600 -0.001 0.000 0.980 81 E CA 0.555 56.946 56.400 -0.017 0.000 0.927 81 E CB 0.651 30.340 29.700 -0.018 0.000 0.934 81 E HN 0.372 nan 8.360 nan 0.000 0.459 82 D N 3.612 124.019 120.400 0.012 0.000 2.767 82 D HA 0.053 4.695 4.640 0.002 0.000 0.241 82 D C 0.292 176.601 176.300 0.015 0.000 1.187 82 D CA -0.216 53.798 54.000 0.023 0.000 0.999 82 D CB -0.039 40.790 40.800 0.048 0.000 1.042 82 D HN 0.205 nan 8.370 nan 0.000 0.510 83 K N 0.520 120.924 120.400 0.007 0.000 2.588 83 K HA -0.174 4.147 4.320 0.002 0.000 0.196 83 K C 1.277 177.882 176.600 0.008 0.000 1.044 83 K CA 0.668 56.958 56.287 0.005 0.000 0.934 83 K CB 0.159 32.660 32.500 0.001 0.000 0.773 83 K HN 0.384 nan 8.250 nan 0.000 0.489 84 E N 1.473 121.679 120.200 0.011 0.000 2.359 84 E HA -0.043 4.308 4.350 0.002 0.000 0.187 84 E C -0.604 176.004 176.600 0.013 0.000 1.081 84 E CA -0.008 56.399 56.400 0.011 0.000 0.929 84 E CB 0.192 29.899 29.700 0.012 0.000 1.086 84 E HN 0.111 nan 8.360 nan 0.000 0.462 85 R N -0.488 120.020 120.500 0.013 0.000 2.522 85 R HA 0.163 4.505 4.340 0.002 0.000 0.283 85 R C -0.259 176.048 176.300 0.012 0.000 1.074 85 R CA 0.234 56.343 56.100 0.014 0.000 0.925 85 R CB 1.250 31.561 30.300 0.018 0.000 1.205 85 R HN 0.100 nan 8.270 nan 0.000 0.436 86 T N -1.090 113.472 114.554 0.014 0.000 3.123 86 T HA -0.030 4.321 4.350 0.002 0.000 0.266 86 T C 1.305 176.019 174.700 0.023 0.000 0.873 86 T CA 0.450 62.559 62.100 0.015 0.000 0.854 86 T CB 0.096 68.972 68.868 0.013 0.000 1.254 86 T HN 0.213 nan 8.240 nan 0.000 0.570 87 V N 2.107 122.037 119.914 0.027 0.000 2.370 87 V HA -0.090 4.031 4.120 0.002 0.000 0.252 87 V C 1.702 177.835 176.094 0.065 0.000 1.068 87 V CA 2.172 64.497 62.300 0.043 0.000 1.061 87 V CB -0.552 31.299 31.823 0.047 0.000 0.656 87 V HN 0.679 nan 8.190 nan 0.000 0.455 88 L N -3.327 117.920 121.223 0.040 0.000 4.696 88 L HA -0.258 4.083 4.340 0.002 0.000 0.425 88 L C 0.690 177.579 176.870 0.033 0.000 1.115 88 L CA 1.953 56.806 54.840 0.022 0.000 0.996 88 L CB -1.957 40.127 42.059 0.041 0.000 2.077 88 L HN 0.582 nan 8.230 nan 0.000 0.792 89 F N 0.406 120.286 119.950 -0.118 0.000 1.965 89 F HA 0.354 4.883 4.527 0.002 0.000 0.237 89 F C -1.225 174.450 175.800 -0.207 0.000 1.132 89 F CA 0.347 58.239 58.000 -0.181 0.000 1.272 89 F CB -0.463 38.480 39.000 -0.095 0.000 1.657 89 F HN -0.077 nan 8.300 nan 0.000 0.525 90 P HA -0.174 nan 4.420 nan 0.000 0.246 90 P C -0.762 176.429 177.300 -0.181 0.000 1.092 90 P CA 1.172 64.313 63.100 0.067 0.000 0.795 90 P CB -0.535 31.202 31.700 0.061 0.000 0.700 91 I N 4.420 124.779 120.570 -0.351 0.000 2.406 91 I HA -0.015 4.156 4.170 0.002 0.000 0.293 91 I C 1.681 177.531 176.117 -0.445 0.000 1.101 91 I CA 0.008 60.910 61.300 -0.664 0.000 1.334 91 I CB 0.435 37.799 38.000 -1.060 0.000 1.421 91 I HN 0.168 nan 8.210 nan 0.000 0.513 92 K N 4.834 125.083 120.400 -0.253 0.000 2.099 92 K HA 0.036 4.358 4.320 0.002 0.000 0.203 92 K C 0.172 176.672 176.600 -0.166 0.000 1.047 92 K CA 1.283 57.480 56.287 -0.149 0.000 0.963 92 K CB -0.037 32.385 32.500 -0.129 0.000 0.759 92 K HN 0.441 nan 8.250 nan 0.000 0.451 93 Y N 1.558 121.818 120.300 -0.066 0.000 2.888 93 Y HA 0.149 4.700 4.550 0.002 0.000 0.341 93 Y C 1.065 177.021 175.900 0.093 0.000 1.241 93 Y CA -0.486 57.647 58.100 0.055 0.000 1.440 93 Y CB -0.196 38.263 38.460 -0.000 0.000 1.517 93 Y HN 0.140 nan 8.280 nan 0.000 0.518 94 H N 0.015 119.187 119.070 0.170 0.000 2.319 94 H HA -0.211 4.346 4.556 0.002 0.000 0.297 94 H C 1.990 177.481 175.328 0.272 0.000 1.097 94 H CA 2.081 58.255 56.048 0.209 0.000 1.285 94 H CB 0.246 30.091 29.762 0.138 0.000 1.368 94 H HN 0.557 nan 8.280 nan 0.000 0.495 95 E N 0.908 121.334 120.200 0.377 0.000 2.070 95 E HA -0.182 4.169 4.350 0.002 0.000 0.197 95 E C 2.039 178.822 176.600 0.305 0.000 1.004 95 E CA 1.505 58.087 56.400 0.304 0.000 0.805 95 E CB -0.581 29.293 29.700 0.290 0.000 0.744 95 E HN 0.398 nan 8.360 nan 0.000 0.451 96 I N 1.038 121.799 120.570 0.318 0.000 2.110 96 I HA -0.190 3.982 4.170 0.002 0.000 0.236 96 I C 2.608 178.993 176.117 0.447 0.000 1.068 96 I CA 1.332 62.839 61.300 0.345 0.000 1.333 96 I CB -1.204 36.945 38.000 0.249 0.000 1.054 96 I HN 0.251 nan 8.210 nan 0.000 0.402 97 W N 1.626 123.033 121.300 0.178 0.000 2.280 97 W HA -0.421 4.240 4.660 0.002 0.000 0.332 97 W C 2.666 179.298 176.519 0.188 0.000 1.300 97 W CA 2.219 59.659 57.345 0.158 0.000 1.274 97 W CB -0.469 29.010 29.460 0.031 0.000 1.141 97 W HN 0.307 nan 8.180 nan 0.000 0.474 98 Q N 0.187 120.181 119.800 0.324 0.000 2.242 98 Q HA -0.265 4.076 4.340 0.002 0.000 0.211 98 Q C 2.166 178.226 176.000 0.099 0.000 0.992 98 Q CA 2.313 58.206 55.803 0.150 0.000 0.889 98 Q CB -0.439 28.420 28.738 0.202 0.000 0.913 98 Q HN 0.345 nan 8.270 nan 0.000 0.422 99 A N -0.331 122.616 122.820 0.213 0.000 1.929 99 A HA -0.175 4.146 4.320 0.002 0.000 0.216 99 A C 1.779 179.512 177.584 0.249 0.000 1.176 99 A CA 1.132 53.328 52.037 0.265 0.000 0.628 99 A CB -0.795 18.430 19.000 0.375 0.000 0.816 99 A HN 0.644 nan 8.150 nan 0.000 0.444 100 Y N 0.969 121.285 120.300 0.027 0.000 2.114 100 Y HA -0.159 4.392 4.550 0.002 0.000 0.284 100 Y C 2.110 177.738 175.900 -0.452 0.000 1.143 100 Y CA 2.018 59.974 58.100 -0.239 0.000 1.135 100 Y CB -0.258 37.998 38.460 -0.341 0.000 0.980 100 Y HN 0.109 nan 8.280 nan 0.000 0.499 101 K N 0.553 120.543 120.400 -0.684 0.000 2.032 101 K HA -0.210 4.111 4.320 0.002 0.000 0.209 101 K C 2.320 178.642 176.600 -0.462 0.000 1.048 101 K CA 1.645 57.510 56.287 -0.702 0.000 0.927 101 K CB -0.670 31.522 32.500 -0.514 0.000 0.712 101 K HN 0.352 nan 8.250 nan 0.000 0.441 102 R N 0.254 120.591 120.500 -0.271 0.000 2.159 102 R HA -0.115 4.226 4.340 0.002 0.000 0.237 102 R C 1.811 177.971 176.300 -0.233 0.000 1.131 102 R CA 1.454 57.452 56.100 -0.170 0.000 0.982 102 R CB -0.022 30.247 30.300 -0.050 0.000 0.868 102 R HN 0.213 nan 8.270 nan 0.000 0.453 103 A N -0.666 121.928 122.820 -0.376 0.000 2.169 103 A HA 0.013 4.334 4.320 0.002 0.000 0.210 103 A C 1.716 178.745 177.584 -0.925 0.000 1.168 103 A CA 0.114 51.852 52.037 -0.498 0.000 0.813 103 A CB 0.061 18.753 19.000 -0.513 0.000 0.861 103 A HN 0.362 nan 8.150 nan 0.000 0.481 104 E N 0.207 119.741 120.200 -1.110 0.000 2.158 104 E HA -0.007 4.345 4.350 0.002 0.000 0.191 104 E C 1.799 178.097 176.600 -0.503 0.000 0.982 104 E CA 0.720 56.375 56.400 -1.242 0.000 0.823 104 E CB -0.063 28.915 29.700 -1.204 0.000 0.766 104 E HN 0.524 nan 8.360 nan 0.000 0.468 105 A N 0.144 122.735 122.820 -0.380 0.000 2.206 105 A HA 0.015 4.336 4.320 0.002 0.000 0.211 105 A C 1.764 179.321 177.584 -0.045 0.000 1.158 105 A CA 0.651 52.591 52.037 -0.161 0.000 0.761 105 A CB 0.132 19.040 19.000 -0.154 0.000 0.801 105 A HN 0.122 nan 8.150 nan 0.000 0.473 106 S N -0.752 114.921 115.700 -0.045 0.000 2.554 106 S HA 0.233 4.705 4.470 0.002 0.000 0.226 106 S C 0.152 174.921 174.600 0.283 0.000 0.980 106 S CA -0.743 57.510 58.200 0.088 0.000 0.939 106 S CB -0.405 62.826 63.200 0.052 0.000 0.832 106 S HN 0.543 nan 8.310 nan 0.000 0.486 107 F N 4.651 124.700 119.950 0.166 0.000 2.637 107 F HA 0.203 4.731 4.527 0.002 0.000 0.372 107 F C -0.019 175.939 175.800 0.262 0.000 1.107 107 F CA -0.123 58.017 58.000 0.235 0.000 1.325 107 F CB 0.220 39.353 39.000 0.222 0.000 1.016 107 F HN 0.335 nan 8.300 nan 0.000 0.593 108 W N 5.069 125.837 121.300 -0.886 0.000 3.419 108 W HA 0.477 5.138 4.660 0.002 0.000 0.298 108 W C -1.723 174.348 176.519 -0.747 0.000 1.260 108 W CA -0.546 56.349 57.345 -0.751 0.000 1.199 108 W CB 0.311 29.564 29.460 -0.345 0.000 1.349 108 W HN 0.817 nan 8.180 nan 0.000 0.557 109 T N -1.538 112.829 114.554 -0.311 0.000 2.949 109 T HA 0.613 4.965 4.350 0.002 0.000 0.287 109 T C 0.908 175.649 174.700 0.068 0.000 1.034 109 T CA 0.090 62.037 62.100 -0.254 0.000 1.018 109 T CB 1.866 70.629 68.868 -0.175 0.000 1.135 109 T HN 0.837 nan 8.240 nan 0.000 0.532 110 A N -0.025 122.793 122.820 -0.003 0.000 2.066 110 A HA 0.089 4.411 4.320 0.002 0.000 0.218 110 A C 1.633 179.255 177.584 0.064 0.000 1.157 110 A CA 0.922 53.011 52.037 0.086 0.000 0.670 110 A CB -0.880 18.125 19.000 0.007 0.000 0.804 110 A HN 0.893 nan 8.150 nan 0.000 0.453 111 E N 0.261 120.481 120.200 0.034 0.000 2.416 111 E HA 0.031 4.382 4.350 0.002 0.000 0.189 111 E C 0.830 177.458 176.600 0.046 0.000 1.091 111 E CA 0.298 56.716 56.400 0.029 0.000 0.889 111 E CB 0.056 29.764 29.700 0.014 0.000 1.015 111 E HN 0.722 nan 8.360 nan 0.000 0.479 112 E N -0.031 120.219 120.200 0.084 0.000 2.489 112 E HA 0.139 4.490 4.350 0.002 0.000 0.204 112 E C -0.015 176.675 176.600 0.151 0.000 1.006 112 E CA -0.114 56.350 56.400 0.107 0.000 0.936 112 E CB 0.591 30.373 29.700 0.138 0.000 1.002 112 E HN 0.272 nan 8.360 nan 0.000 0.488 113 I N 2.615 123.261 120.570 0.127 0.000 2.347 113 I HA 0.036 4.207 4.170 0.002 0.000 0.294 113 I C 0.166 176.323 176.117 0.067 0.000 1.090 113 I CA -0.284 61.099 61.300 0.139 0.000 1.314 113 I CB 0.337 38.375 38.000 0.063 0.000 1.423 113 I HN -0.142 nan 8.210 nan 0.000 0.503 114 D N 8.066 128.489 120.400 0.039 0.000 2.338 114 D HA 0.185 4.826 4.640 0.002 0.000 0.255 114 D C -0.161 176.147 176.300 0.012 0.000 1.237 114 D CA 0.038 54.034 54.000 -0.007 0.000 0.883 114 D CB 0.985 41.746 40.800 -0.063 0.000 1.087 114 D HN 0.440 nan 8.370 nan 0.000 0.485 115 L N 3.710 124.945 121.223 0.020 0.000 2.935 115 L HA 0.114 4.455 4.340 0.002 0.000 0.243 115 L C 1.422 178.327 176.870 0.059 0.000 1.313 115 L CA -0.284 54.588 54.840 0.053 0.000 0.969 115 L CB 0.288 42.367 42.059 0.033 0.000 1.320 115 L HN 0.286 nan 8.230 nan 0.000 0.511 116 S N -1.182 114.539 115.700 0.036 0.000 2.738 116 S HA -0.021 4.450 4.470 0.002 0.000 0.216 116 S C 1.691 176.318 174.600 0.045 0.000 0.968 116 S CA -0.224 57.996 58.200 0.033 0.000 0.879 116 S CB -0.077 63.124 63.200 0.001 0.000 0.837 116 S HN 0.343 nan 8.310 nan 0.000 0.622 117 K N 1.462 121.871 120.400 0.014 0.000 2.286 117 K HA -0.202 4.119 4.320 0.002 0.000 0.203 117 K C 1.045 177.693 176.600 0.079 0.000 1.045 117 K CA 1.742 58.039 56.287 0.017 0.000 0.935 117 K CB -0.469 32.011 32.500 -0.033 0.000 0.737 117 K HN 0.343 nan 8.250 nan 0.000 0.460 118 D N 0.878 121.319 120.400 0.069 0.000 2.087 118 D HA -0.211 4.430 4.640 0.002 0.000 0.192 118 D C 1.726 178.048 176.300 0.036 0.000 0.993 118 D CA 1.361 55.390 54.000 0.048 0.000 0.828 118 D CB -0.202 40.682 40.800 0.139 0.000 0.968 118 D HN 0.214 nan 8.370 nan 0.000 0.448 119 I N 0.291 120.923 120.570 0.105 0.000 2.248 119 I HA -0.309 3.862 4.170 0.002 0.000 0.248 119 I C 2.083 178.285 176.117 0.142 0.000 1.107 119 I CA 1.744 63.115 61.300 0.120 0.000 1.373 119 I CB -0.313 37.766 38.000 0.132 0.000 1.055 119 I HN 0.189 nan 8.210 nan 0.000 0.418 120 H N 0.684 119.784 119.070 0.050 0.000 2.270 120 H HA -0.170 4.388 4.556 0.003 0.000 0.299 120 H C 1.579 176.926 175.328 0.032 0.000 1.077 120 H CA 2.296 58.365 56.048 0.035 0.000 1.294 120 H CB -0.281 29.487 29.762 0.010 0.000 1.371 120 H HN 0.342 nan 8.280 nan 0.000 0.491 121 D N 0.184 120.664 120.400 0.134 0.000 2.265 121 D HA -0.174 4.467 4.640 0.002 0.000 0.208 121 D C 2.051 178.347 176.300 -0.007 0.000 0.977 121 D CA 0.486 54.512 54.000 0.043 0.000 0.871 121 D CB -0.752 40.087 40.800 0.065 0.000 0.925 121 D HN 0.538 nan 8.370 nan 0.000 0.485 122 W N 0.959 122.139 121.300 -0.201 0.000 2.425 122 W HA -0.081 4.580 4.660 0.001 0.000 0.277 122 W C 0.845 177.273 176.519 -0.151 0.000 1.231 122 W CA 0.681 57.896 57.345 -0.216 0.000 1.248 122 W CB 0.245 29.535 29.460 -0.284 0.000 1.117 122 W HN 0.003 nan 8.180 nan 0.000 0.568 123 N N -0.509 118.140 118.700 -0.085 0.000 2.460 123 N HA -0.051 4.690 4.740 0.002 0.000 0.193 123 N C 0.542 175.929 175.510 -0.205 0.000 1.080 123 N CA 0.494 53.452 53.050 -0.154 0.000 0.869 123 N CB -0.530 37.916 38.487 -0.067 0.000 1.201 123 N HN 0.077 nan 8.380 nan 0.000 0.457 124 N N 0.558 119.086 118.700 -0.286 0.000 2.214 124 N HA 0.211 4.952 4.740 0.002 0.000 0.214 124 N C 0.755 176.151 175.510 -0.190 0.000 1.132 124 N CA 0.094 52.981 53.050 -0.272 0.000 0.856 124 N CB 1.268 39.508 38.487 -0.413 0.000 1.020 124 N HN 0.247 nan 8.380 nan 0.000 0.509 125 R N -0.940 119.461 120.500 -0.166 0.000 2.725 125 R HA 0.328 4.669 4.340 0.002 0.000 0.207 125 R C 0.060 176.283 176.300 -0.128 0.000 0.924 125 R CA 0.017 56.051 56.100 -0.110 0.000 1.098 125 R CB 0.651 30.915 30.300 -0.061 0.000 1.602 125 R HN 0.055 nan 8.270 nan 0.000 0.615 126 M N 2.901 122.396 119.600 -0.174 0.000 2.180 126 M HA 0.163 4.644 4.480 0.002 0.000 0.358 126 M C -0.137 176.025 176.300 -0.231 0.000 1.233 126 M CA -0.535 54.637 55.300 -0.213 0.000 1.114 126 M CB 1.146 33.560 32.600 -0.309 0.000 1.594 126 M HN 0.099 nan 8.290 nan 0.000 0.467 127 N N 1.343 119.938 118.700 -0.175 0.000 2.328 127 N HA 0.034 4.775 4.740 0.002 0.000 0.277 127 N C 0.474 175.882 175.510 -0.169 0.000 1.286 127 N CA -0.285 52.676 53.050 -0.148 0.000 0.949 127 N CB 0.402 38.831 38.487 -0.096 0.000 1.136 127 N HN 0.572 nan 8.380 nan 0.000 0.550 128 E N -0.593 119.535 120.200 -0.121 0.000 2.072 128 E HA -0.131 4.221 4.350 0.002 0.000 0.191 128 E C 1.214 177.782 176.600 -0.053 0.000 0.985 128 E CA 1.499 57.839 56.400 -0.100 0.000 0.801 128 E CB -0.415 29.239 29.700 -0.078 0.000 0.750 128 E HN 0.640 nan 8.360 nan 0.000 0.452 129 N N -0.355 118.321 118.700 -0.040 0.000 2.104 129 N HA -0.176 4.565 4.740 0.002 0.000 0.190 129 N C 1.644 177.207 175.510 0.088 0.000 1.024 129 N CA 1.281 54.344 53.050 0.020 0.000 0.853 129 N CB -0.060 38.428 38.487 0.002 0.000 1.008 129 N HN 0.254 nan 8.380 nan 0.000 0.424 130 E N 0.618 120.809 120.200 -0.015 0.000 2.046 130 E HA -0.055 4.296 4.350 0.002 0.000 0.190 130 E C 1.935 178.485 176.600 -0.084 0.000 0.982 130 E CA 0.659 57.033 56.400 -0.044 0.000 0.800 130 E CB 0.089 29.723 29.700 -0.111 0.000 0.756 130 E HN 0.253 nan 8.360 nan 0.000 0.449 131 R N -0.224 120.095 120.500 -0.302 0.000 2.152 131 R HA -0.135 4.206 4.340 0.002 0.000 0.232 131 R C 2.029 178.316 176.300 -0.021 0.000 1.117 131 R CA 0.914 56.652 56.100 -0.604 0.000 0.981 131 R CB -0.226 29.603 30.300 -0.786 0.000 0.870 131 R HN 0.175 nan 8.270 nan 0.000 0.451 132 F N 0.475 120.406 119.950 -0.031 0.000 2.074 132 F HA -0.118 4.409 4.527 0.001 0.000 0.290 132 F C 2.062 177.987 175.800 0.208 0.000 1.118 132 F CA 1.070 59.122 58.000 0.087 0.000 1.199 132 F CB -0.709 38.330 39.000 0.065 0.000 1.012 132 F HN -0.153 nan 8.300 nan 0.000 0.472 133 F N 0.811 120.883 119.950 0.203 0.000 2.063 133 F HA -0.364 4.164 4.527 0.002 0.000 0.298 133 F C 2.163 177.982 175.800 0.031 0.000 1.105 133 F CA 1.922 59.982 58.000 0.101 0.000 1.215 133 F CB -0.349 38.740 39.000 0.149 0.000 0.972 133 F HN -0.027 nan 8.300 nan 0.000 0.483 134 I N -0.338 120.551 120.570 0.532 0.000 2.252 134 I HA -0.244 3.928 4.170 0.002 0.000 0.245 134 I C 2.514 178.849 176.117 0.364 0.000 1.102 134 I CA 1.371 62.989 61.300 0.529 0.000 1.385 134 I CB -1.685 36.653 38.000 0.564 0.000 1.064 134 I HN 0.141 nan 8.210 nan 0.000 0.414 135 S N 0.557 116.469 115.700 0.353 0.000 2.365 135 S HA -0.239 4.233 4.470 0.002 0.000 0.225 135 S C 2.159 176.709 174.600 -0.084 0.000 1.039 135 S CA 1.557 59.877 58.200 0.199 0.000 1.033 135 S CB -0.281 63.047 63.200 0.213 0.000 0.887 135 S HN 0.324 nan 8.310 nan 0.000 0.447 136 R N 0.602 120.918 120.500 -0.308 0.000 2.075 136 R HA 0.007 4.349 4.340 0.002 0.000 0.232 136 R C 2.069 177.958 176.300 -0.685 0.000 1.126 136 R CA 0.980 56.717 56.100 -0.606 0.000 0.963 136 R CB -0.521 29.271 30.300 -0.846 0.000 0.858 136 R HN 0.225 nan 8.270 nan 0.000 0.435 137 V N 0.857 120.520 119.914 -0.419 0.000 2.720 137 V HA -0.208 3.913 4.120 0.002 0.000 0.256 137 V C 2.021 178.241 176.094 0.209 0.000 1.082 137 V CA 1.422 63.631 62.300 -0.151 0.000 1.101 137 V CB -0.353 31.598 31.823 0.213 0.000 0.693 137 V HN 0.331 nan 8.190 nan 0.000 0.479 138 L N -0.324 121.010 121.223 0.184 0.000 2.068 138 L HA -0.015 4.326 4.340 0.002 0.000 0.204 138 L C 2.751 179.750 176.870 0.215 0.000 1.076 138 L CA 1.295 56.325 54.840 0.317 0.000 0.753 138 L CB -0.786 41.420 42.059 0.246 0.000 0.910 138 L HN 0.331 nan 8.230 nan 0.000 0.439 139 A N 0.210 123.022 122.820 -0.014 0.000 1.948 139 A HA -0.241 4.080 4.320 0.002 0.000 0.220 139 A C 2.070 179.693 177.584 0.066 0.000 1.177 139 A CA 1.566 53.474 52.037 -0.214 0.000 0.636 139 A CB -0.683 17.933 19.000 -0.641 0.000 0.815 139 A HN 0.272 nan 8.150 nan 0.000 0.449 140 F N -1.043 118.871 119.950 -0.061 0.000 2.046 140 F HA -0.110 4.417 4.527 0.001 0.000 0.297 140 F C 2.159 177.990 175.800 0.052 0.000 1.123 140 F CA 0.694 58.692 58.000 -0.004 0.000 1.199 140 F CB -1.649 37.319 39.000 -0.053 0.000 0.972 140 F HN 0.261 nan 8.300 nan 0.000 0.474 141 F N 0.271 120.306 119.950 0.143 0.000 2.161 141 F HA -0.106 4.422 4.527 0.002 0.000 0.300 141 F C 2.046 177.678 175.800 -0.280 0.000 1.089 141 F CA 1.055 58.812 58.000 -0.404 0.000 1.282 141 F CB -1.001 37.285 39.000 -1.190 0.000 1.010 141 F HN -0.098 nan 8.300 nan 0.000 0.485 142 A N -0.880 122.047 122.820 0.179 0.000 3.118 142 A HA 0.640 4.961 4.320 0.002 0.000 0.256 142 A C 0.941 178.723 177.584 0.330 0.000 1.667 142 A CA 0.679 52.880 52.037 0.274 0.000 1.338 142 A CB -1.034 18.191 19.000 0.375 0.000 1.127 142 A HN 0.324 nan 8.150 nan 0.000 0.634 143 A N -0.622 122.354 122.820 0.260 0.000 1.485 143 A HA 0.462 4.783 4.320 0.002 0.000 0.211 143 A C 1.153 178.855 177.584 0.197 0.000 1.759 143 A CA 0.831 53.031 52.037 0.272 0.000 1.385 143 A CB -0.564 18.620 19.000 0.306 0.000 1.293 143 A HN 0.688 nan 8.150 nan 0.000 0.400 151 N N 1.141 119.856 118.700 0.025 0.000 2.106 151 N HA -0.072 4.669 4.740 0.002 0.000 0.188 151 N C 2.184 177.705 175.510 0.019 0.000 1.029 151 N CA 0.945 54.017 53.050 0.037 0.000 0.848 151 N CB 0.094 38.619 38.487 0.063 0.000 1.007 151 N HN 0.198 nan 8.380 nan 0.000 0.423 152 L N 0.935 122.107 121.223 -0.085 0.000 2.042 152 L HA -0.151 4.191 4.340 0.002 0.000 0.210 152 L C 2.147 178.957 176.870 -0.101 0.000 1.076 152 L CA 1.057 55.778 54.840 -0.199 0.000 0.749 152 L CB -0.068 41.910 42.059 -0.136 0.000 0.893 152 L HN 0.130 nan 8.230 nan 0.000 0.432 153 V N -0.957 118.928 119.914 -0.049 0.000 2.331 153 V HA -0.208 3.913 4.120 0.002 0.000 0.242 153 V C 2.193 178.261 176.094 -0.044 0.000 1.034 153 V CA 1.797 64.070 62.300 -0.046 0.000 1.027 153 V CB -0.386 31.422 31.823 -0.025 0.000 0.667 153 V HN 0.441 nan 8.190 nan 0.000 0.457 154 E N -0.071 120.110 120.200 -0.032 0.000 2.371 154 E HA -0.120 4.231 4.350 0.002 0.000 0.194 154 E C 1.518 178.081 176.600 -0.062 0.000 1.012 154 E CA 0.697 57.074 56.400 -0.039 0.000 0.860 154 E CB 0.157 29.841 29.700 -0.027 0.000 0.811 154 E HN 0.559 nan 8.360 nan 0.000 0.502 155 N N -1.712 116.947 118.700 -0.067 0.000 2.171 155 N HA 0.169 4.910 4.740 0.002 0.000 0.212 155 N C -0.064 175.247 175.510 -0.333 0.000 1.184 155 N CA 0.069 53.015 53.050 -0.173 0.000 0.888 155 N CB 0.507 38.894 38.487 -0.166 0.000 1.038 155 N HN 0.038 nan 8.380 nan 0.000 0.517 156 F N -2.030 117.821 119.950 -0.165 0.000 1.901 156 F HA 0.278 4.807 4.527 0.002 0.000 0.239 156 F C 2.139 177.730 175.800 -0.348 0.000 1.133 156 F CA -0.149 57.711 58.000 -0.232 0.000 1.271 156 F CB -0.556 38.154 39.000 -0.484 0.000 1.652 156 F HN -0.131 nan 8.300 nan 0.000 0.543 157 S N -0.148 115.402 115.700 -0.250 0.000 2.402 157 S HA -0.193 4.278 4.470 0.002 0.000 0.233 157 S C 1.857 176.423 174.600 -0.057 0.000 1.030 157 S CA 2.293 60.382 58.200 -0.186 0.000 1.003 157 S CB -0.514 62.626 63.200 -0.100 0.000 0.813 157 S HN 0.419 nan 8.310 nan 0.000 0.477 158 T N 1.864 116.381 114.554 -0.062 0.000 2.668 158 T HA -0.001 4.350 4.350 0.002 0.000 0.262 158 T C 0.823 175.486 174.700 -0.060 0.000 1.045 158 T CA 0.823 62.892 62.100 -0.052 0.000 1.152 158 T CB -0.316 68.516 68.868 -0.059 0.000 0.864 158 T HN 0.559 nan 8.240 nan 0.000 0.419 159 E N 0.819 120.966 120.200 -0.088 0.000 2.428 159 E HA 0.339 4.690 4.350 0.002 0.000 0.257 159 E C -0.553 176.009 176.600 -0.064 0.000 1.197 159 E CA -0.195 56.129 56.400 -0.126 0.000 0.974 159 E CB 0.459 30.037 29.700 -0.203 0.000 0.976 159 E HN 0.067 nan 8.360 nan 0.000 0.463 160 V N 1.812 121.654 119.914 -0.120 0.000 3.344 160 V HA -0.158 3.963 4.120 0.002 0.000 0.473 160 V C -0.130 175.948 176.094 -0.027 0.000 0.682 160 V CA 0.164 62.442 62.300 -0.037 0.000 2.007 160 V CB -0.840 31.102 31.823 0.197 0.000 2.460 160 V HN 0.782 nan 8.190 nan 0.000 0.499 161 Q N 3.563 123.318 119.800 -0.074 0.000 2.217 161 Q HA 0.388 4.730 4.340 0.002 0.000 0.226 161 Q C 0.196 176.151 176.000 -0.075 0.000 0.875 161 Q CA 0.257 56.023 55.803 -0.062 0.000 0.974 161 Q CB 0.547 29.246 28.738 -0.065 0.000 1.079 161 Q HN 1.009 nan 8.270 nan 0.000 0.463 162 I N -2.588 117.918 120.570 -0.106 0.000 2.436 162 I HA 0.398 4.569 4.170 0.002 0.000 0.289 162 I C -1.848 174.212 176.117 -0.094 0.000 1.010 162 I CA -2.501 58.687 61.300 -0.187 0.000 1.098 162 I CB 2.195 39.870 38.000 -0.541 0.000 1.266 162 I HN -0.284 nan 8.210 nan 0.000 0.434 163 P HA -0.190 nan 4.420 nan 0.000 0.215 163 P C 1.032 178.341 177.300 0.014 0.000 1.153 163 P CA 1.543 64.629 63.100 -0.024 0.000 0.853 163 P CB 0.431 32.102 31.700 -0.048 0.000 0.788 164 E N 0.478 120.673 120.200 -0.008 0.000 2.070 164 E HA -0.170 4.181 4.350 0.002 0.000 0.197 164 E C 2.338 179.059 176.600 0.202 0.000 1.004 164 E CA 2.059 58.560 56.400 0.168 0.000 0.805 164 E CB -1.128 28.651 29.700 0.131 0.000 0.744 164 E HN 0.276 nan 8.360 nan 0.000 0.451 165 A N 0.622 123.519 122.820 0.129 0.000 1.897 165 A HA -0.139 4.182 4.320 0.002 0.000 0.215 165 A C 1.915 179.663 177.584 0.273 0.000 1.181 165 A CA 1.177 53.374 52.037 0.266 0.000 0.620 165 A CB -0.219 18.942 19.000 0.268 0.000 0.821 165 A HN 0.031 nan 8.150 nan 0.000 0.443 166 K N 0.195 120.721 120.400 0.210 0.000 2.103 166 K HA -0.116 4.205 4.320 0.002 0.000 0.207 166 K C 2.351 179.002 176.600 0.085 0.000 1.048 166 K CA 1.527 57.937 56.287 0.204 0.000 0.930 166 K CB -0.209 32.353 32.500 0.104 0.000 0.716 166 K HN 0.472 nan 8.250 nan 0.000 0.444 167 S N 1.030 116.684 115.700 -0.077 0.000 2.353 167 S HA -0.174 4.298 4.470 0.002 0.000 0.222 167 S C 1.627 175.952 174.600 -0.458 0.000 1.035 167 S CA 1.335 59.264 58.200 -0.452 0.000 1.025 167 S CB -0.453 62.218 63.200 -0.882 0.000 0.902 167 S HN 0.310 nan 8.310 nan 0.000 0.440 168 F N 1.324 121.009 119.950 -0.442 0.000 2.120 168 F HA -0.204 4.324 4.527 0.002 0.000 0.300 168 F C 2.007 177.651 175.800 -0.260 0.000 1.095 168 F CA 1.374 59.155 58.000 -0.365 0.000 1.249 168 F CB -0.529 37.953 39.000 -0.863 0.000 0.995 168 F HN 0.160 nan 8.300 nan 0.000 0.480 169 Y N 0.314 120.714 120.300 0.167 0.000 2.242 169 Y HA 0.013 4.564 4.550 0.002 0.000 0.291 169 Y C 2.700 178.608 175.900 0.014 0.000 1.137 169 Y CA 1.055 59.237 58.100 0.138 0.000 1.181 169 Y CB -1.293 37.277 38.460 0.184 0.000 0.989 169 Y HN 0.110 nan 8.280 nan 0.000 0.527 170 G N -0.863 108.032 108.800 0.158 0.000 2.459 170 G HA2 -0.321 3.640 3.960 0.002 0.000 0.217 170 G HA3 -0.321 3.640 3.960 0.002 0.000 0.217 170 G C 1.713 176.622 174.900 0.015 0.000 1.183 170 G CA 0.832 45.968 45.100 0.061 0.000 0.776 170 G HN 0.413 nan 8.290 nan 0.000 0.552 171 F N 1.000 120.899 119.950 -0.085 0.000 2.216 171 F HA -0.079 4.449 4.527 0.002 0.000 0.300 171 F C 2.912 178.611 175.800 -0.170 0.000 1.085 171 F CA 1.940 59.879 58.000 -0.101 0.000 1.326 171 F CB 0.047 39.025 39.000 -0.038 0.000 1.027 171 F HN 0.215 nan 8.300 nan 0.000 0.497 172 Q N 0.444 120.227 119.800 -0.028 0.000 2.084 172 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 172 Q C 2.239 178.197 176.000 -0.068 0.000 0.978 172 Q CA 2.072 57.783 55.803 -0.153 0.000 0.844 172 Q CB -0.176 28.411 28.738 -0.252 0.000 0.898 172 Q HN 0.527 nan 8.270 nan 0.000 0.426 173 I N 0.404 120.959 120.570 -0.025 0.000 2.252 173 I HA -0.266 3.906 4.170 0.002 0.000 0.245 173 I C 2.624 178.686 176.117 -0.092 0.000 1.102 173 I CA 0.689 61.971 61.300 -0.029 0.000 1.385 173 I CB -0.398 37.596 38.000 -0.010 0.000 1.064 173 I HN 0.394 nan 8.210 nan 0.000 0.414 174 M N 0.868 120.371 119.600 -0.163 0.000 2.132 174 M HA -0.173 4.309 4.480 0.002 0.000 0.263 174 M C 2.269 178.397 176.300 -0.288 0.000 1.065 174 M CA 1.968 57.116 55.300 -0.254 0.000 1.122 174 M CB -0.467 31.884 32.600 -0.415 0.000 1.365 174 M HN 0.141 nan 8.290 nan 0.000 0.411 175 I N 0.866 121.262 120.570 -0.289 0.000 2.546 175 I HA -0.173 3.998 4.170 0.002 0.000 0.255 175 I C 1.986 177.798 176.117 -0.508 0.000 1.163 175 I CA 1.134 62.240 61.300 -0.324 0.000 1.457 175 I CB -0.743 37.222 38.000 -0.058 0.000 1.092 175 I HN 0.320 nan 8.210 nan 0.000 0.434 176 E N 0.056 120.069 120.200 -0.311 0.000 2.216 176 E HA -0.134 4.217 4.350 0.002 0.000 0.192 176 E C 1.671 178.198 176.600 -0.122 0.000 0.988 176 E CA 0.580 56.824 56.400 -0.261 0.000 0.834 176 E CB -0.223 29.500 29.700 0.039 0.000 0.772 176 E HN 0.621 nan 8.360 nan 0.000 0.479 177 N N 0.412 119.035 118.700 -0.129 0.000 2.331 177 N HA -0.015 4.727 4.740 0.002 0.000 0.180 177 N C 1.871 177.328 175.510 -0.088 0.000 1.019 177 N CA 0.308 53.318 53.050 -0.068 0.000 0.881 177 N CB 0.109 38.549 38.487 -0.078 0.000 0.972 177 N HN 0.088 nan 8.380 nan 0.000 0.435 178 I N 0.069 120.511 120.570 -0.213 0.000 2.500 178 I HA -0.207 3.965 4.170 0.002 0.000 0.252 178 I C 1.723 177.760 176.117 -0.134 0.000 1.142 178 I CA 0.941 62.078 61.300 -0.272 0.000 1.451 178 I CB -0.287 37.381 38.000 -0.553 0.000 1.093 178 I HN 0.271 nan 8.210 nan 0.000 0.430 179 H N -0.483 118.517 119.070 -0.116 0.000 2.290 179 H HA -0.200 4.357 4.556 0.002 0.000 0.298 179 H C 2.620 178.044 175.328 0.160 0.000 1.087 179 H CA 1.497 57.581 56.048 0.061 0.000 1.291 179 H CB -0.043 29.867 29.762 0.248 0.000 1.369 179 H HN 0.201 nan 8.280 nan 0.000 0.492 180 S N 0.206 116.102 115.700 0.327 0.000 2.365 180 S HA -0.278 4.194 4.470 0.002 0.000 0.225 180 S C 2.126 176.844 174.600 0.197 0.000 1.039 180 S CA 1.909 60.285 58.200 0.292 0.000 1.033 180 S CB -0.267 63.042 63.200 0.181 0.000 0.887 180 S HN 0.543 nan 8.310 nan 0.000 0.447 181 E N -0.451 119.802 120.200 0.089 0.000 2.058 181 E HA -0.159 4.192 4.350 0.002 0.000 0.194 181 E C 1.952 178.565 176.600 0.022 0.000 0.997 181 E CA 1.770 58.191 56.400 0.036 0.000 0.801 181 E CB -0.514 29.177 29.700 -0.016 0.000 0.746 181 E HN 0.552 nan 8.360 nan 0.000 0.450 182 T N 0.155 114.702 114.554 -0.011 0.000 2.607 182 T HA -0.216 4.135 4.350 0.002 0.000 0.267 182 T C 1.524 176.131 174.700 -0.155 0.000 1.049 182 T CA 1.904 63.941 62.100 -0.104 0.000 1.162 182 T CB -0.690 68.092 68.868 -0.144 0.000 0.863 182 T HN 0.306 nan 8.240 nan 0.000 0.424 183 Y N 1.702 122.014 120.300 0.021 0.000 2.241 183 Y HA -0.142 4.410 4.550 0.002 0.000 0.286 183 Y C 2.990 178.906 175.900 0.025 0.000 1.166 183 Y CA 1.077 59.188 58.100 0.019 0.000 1.203 183 Y CB -0.658 37.859 38.460 0.095 0.000 0.977 183 Y HN 0.176 nan 8.280 nan 0.000 0.529 184 S N -0.356 115.445 115.700 0.169 0.000 2.377 184 S HA -0.112 4.360 4.470 0.002 0.000 0.223 184 S C 1.996 176.596 174.600 0.002 0.000 1.030 184 S CA 0.863 59.127 58.200 0.105 0.000 0.970 184 S CB -0.646 62.607 63.200 0.089 0.000 0.830 184 S HN 0.370 nan 8.310 nan 0.000 0.473 185 L N 2.066 123.267 121.223 -0.038 0.000 1.971 185 L HA -0.112 4.230 4.340 0.002 0.000 0.215 185 L C 1.980 178.733 176.870 -0.195 0.000 1.072 185 L CA 1.712 56.495 54.840 -0.095 0.000 0.758 185 L CB -0.974 41.031 42.059 -0.091 0.000 0.889 185 L HN 0.146 nan 8.230 nan 0.000 0.433 186 L N -0.284 120.785 121.223 -0.256 0.000 1.971 186 L HA -0.270 4.071 4.340 0.002 0.000 0.215 186 L C 2.547 179.083 176.870 -0.557 0.000 1.072 186 L CA 2.213 56.742 54.840 -0.518 0.000 0.758 186 L CB -0.896 40.937 42.059 -0.377 0.000 0.889 186 L HN 0.327 nan 8.230 nan 0.000 0.433 187 I N -0.601 119.842 120.570 -0.212 0.000 2.145 187 I HA -0.380 3.791 4.170 0.002 0.000 0.244 187 I C 2.263 178.313 176.117 -0.111 0.000 1.075 187 I CA 1.978 63.229 61.300 -0.081 0.000 1.332 187 I CB -0.410 37.667 38.000 0.128 0.000 1.033 187 I HN 0.445 nan 8.210 nan 0.000 0.410 188 D N -0.270 120.070 120.400 -0.100 0.000 2.310 188 D HA -0.134 4.508 4.640 0.002 0.000 0.212 188 D C 1.826 178.055 176.300 -0.118 0.000 0.965 188 D CA 1.199 55.152 54.000 -0.077 0.000 0.879 188 D CB 0.296 41.062 40.800 -0.056 0.000 0.921 188 D HN 0.335 nan 8.370 nan 0.000 0.510 189 T N -1.261 113.147 114.554 -0.243 0.000 2.983 189 T HA 0.019 4.370 4.350 0.002 0.000 0.250 189 T C 1.721 176.362 174.700 -0.099 0.000 1.037 189 T CA 0.362 62.336 62.100 -0.210 0.000 1.142 189 T CB -0.135 68.533 68.868 -0.334 0.000 0.876 189 T HN 0.292 nan 8.240 nan 0.000 0.455 190 Y N 0.426 120.538 120.300 -0.313 0.000 2.243 190 Y HA 0.269 4.820 4.550 0.001 0.000 0.293 190 Y C 0.743 176.454 175.900 -0.316 0.000 1.124 190 Y CA -0.064 57.676 58.100 -0.599 0.000 1.159 190 Y CB 0.153 37.871 38.460 -1.237 0.000 1.008 190 Y HN 0.073 nan 8.280 nan 0.000 0.527 191 I N 1.322 121.888 120.570 -0.007 0.000 2.306 191 I HA 0.083 4.254 4.170 0.002 0.000 0.288 191 I C 0.445 176.594 176.117 0.054 0.000 1.036 191 I CA 0.182 61.534 61.300 0.086 0.000 1.221 191 I CB 1.278 39.345 38.000 0.111 0.000 1.385 191 I HN 0.032 nan 8.210 nan 0.000 0.472 192 K N 2.512 122.951 120.400 0.065 0.000 2.367 192 K HA 0.069 4.390 4.320 0.002 0.000 0.194 192 K C -0.006 176.613 176.600 0.032 0.000 1.027 192 K CA 0.146 56.457 56.287 0.041 0.000 1.075 192 K CB 0.225 32.752 32.500 0.045 0.000 0.845 192 K HN 0.434 nan 8.250 nan 0.000 0.529 193 D N 1.839 122.259 120.400 0.032 0.000 2.485 193 D HA 0.085 4.727 4.640 0.002 0.000 0.221 193 D C -1.564 174.728 176.300 -0.013 0.000 1.112 193 D CA -2.586 51.416 54.000 0.004 0.000 0.911 193 D CB 1.170 41.962 40.800 -0.013 0.000 1.019 193 D HN -0.130 nan 8.370 nan 0.000 0.516 194 P HA -0.274 nan 4.420 nan 0.000 0.219 194 P C 1.296 178.586 177.300 -0.016 0.000 1.145 194 P CA 0.897 64.002 63.100 0.009 0.000 0.813 194 P CB 0.367 32.075 31.700 0.013 0.000 0.771 195 K N 0.594 120.955 120.400 -0.065 0.000 2.044 195 K HA -0.199 4.122 4.320 0.002 0.000 0.210 195 K C 2.013 178.356 176.600 -0.430 0.000 1.049 195 K CA 1.723 57.916 56.287 -0.157 0.000 0.927 195 K CB -0.153 32.247 32.500 -0.165 0.000 0.713 195 K HN 0.193 nan 8.250 nan 0.000 0.443 196 E N -0.082 119.903 120.200 -0.359 0.000 2.016 196 E HA -0.128 4.223 4.350 0.002 0.000 0.190 196 E C 2.045 178.604 176.600 -0.068 0.000 0.985 196 E CA 0.947 57.126 56.400 -0.368 0.000 0.802 196 E CB -0.218 29.398 29.700 -0.139 0.000 0.762 196 E HN 0.219 nan 8.360 nan 0.000 0.448 197 S N 0.661 116.389 115.700 0.048 0.000 2.421 197 S HA -0.315 4.156 4.470 0.002 0.000 0.239 197 S C 1.924 176.718 174.600 0.323 0.000 1.054 197 S CA 1.961 60.286 58.200 0.208 0.000 1.035 197 S CB -0.171 63.123 63.200 0.155 0.000 0.840 197 S HN 0.295 nan 8.310 nan 0.000 0.475 198 E N -0.569 119.763 120.200 0.219 0.000 2.033 198 E HA -0.044 4.307 4.350 0.002 0.000 0.189 198 E C 1.825 178.689 176.600 0.440 0.000 0.979 198 E CA 1.039 57.624 56.400 0.308 0.000 0.802 198 E CB -0.339 29.524 29.700 0.273 0.000 0.763 198 E HN 0.736 nan 8.360 nan 0.000 0.449 199 F N 1.169 121.200 119.950 0.135 0.000 2.065 199 F HA -0.288 4.245 4.527 0.010 0.000 0.298 199 F C 2.584 178.439 175.800 0.092 0.000 1.112 199 F CA 0.413 58.477 58.000 0.106 0.000 1.212 199 F CB -0.295 38.761 39.000 0.093 0.000 0.975 199 F HN 0.170 nan 8.300 nan 0.000 0.476 200 L N -0.253 121.146 121.223 0.293 0.000 1.991 200 L HA -0.325 4.017 4.340 0.002 0.000 0.221 200 L C 2.334 179.166 176.870 -0.063 0.000 1.079 200 L CA 2.012 56.898 54.840 0.077 0.000 0.778 200 L CB -0.594 41.492 42.059 0.044 0.000 0.893 200 L HN 0.086 nan 8.230 nan 0.000 0.437 201 F N -0.149 119.828 119.950 0.045 0.000 2.604 201 F HA -0.106 4.422 4.527 0.001 0.000 0.298 201 F C 2.329 178.086 175.800 -0.072 0.000 1.131 201 F CA 0.621 58.600 58.000 -0.036 0.000 1.457 201 F CB -0.325 38.717 39.000 0.070 0.000 1.095 201 F HN 0.249 nan 8.300 nan 0.000 0.574 202 N N 0.173 118.980 118.700 0.179 0.000 2.220 202 N HA 0.023 4.764 4.740 0.002 0.000 0.182 202 N C 1.687 177.233 175.510 0.060 0.000 1.023 202 N CA 1.097 54.239 53.050 0.153 0.000 0.856 202 N CB -0.397 38.178 38.487 0.147 0.000 0.997 202 N HN 0.132 nan 8.380 nan 0.000 0.429 203 A N 0.149 122.992 122.820 0.037 0.000 2.346 203 A HA 0.177 4.498 4.320 0.002 0.000 0.242 203 A C 1.375 178.931 177.584 -0.045 0.000 1.323 203 A CA 0.131 52.178 52.037 0.017 0.000 0.940 203 A CB -0.393 18.640 19.000 0.055 0.000 0.943 203 A HN 0.152 nan 8.150 nan 0.000 0.501 204 I N -2.048 118.436 120.570 -0.142 0.000 4.456 204 I HA 0.173 4.344 4.170 0.002 0.000 0.329 204 I C 0.618 176.615 176.117 -0.201 0.000 1.313 204 I CA 0.377 61.553 61.300 -0.206 0.000 1.205 204 I CB 0.350 38.114 38.000 -0.395 0.000 1.179 204 I HN 0.373 nan 8.210 nan 0.000 0.419 205 H N -0.232 118.874 119.070 0.061 0.000 2.488 205 H HA 0.404 4.961 4.556 0.002 0.000 0.294 205 H C 0.978 176.317 175.328 0.018 0.000 1.088 205 H CA 0.785 56.860 56.048 0.044 0.000 1.086 205 H CB -0.275 29.531 29.762 0.073 0.000 1.569 205 H HN 0.276 nan 8.280 nan 0.000 0.548 206 T N -2.712 111.888 114.554 0.076 0.000 3.058 206 T HA 0.254 4.605 4.350 0.002 0.000 0.278 206 T C 0.714 175.410 174.700 -0.006 0.000 0.974 206 T CA -0.231 61.892 62.100 0.039 0.000 0.893 206 T CB -0.006 68.883 68.868 0.035 0.000 1.138 206 T HN 0.035 nan 8.240 nan 0.000 0.529 207 I N 3.051 123.600 120.570 -0.034 0.000 2.494 207 I HA 0.216 4.387 4.170 0.002 0.000 0.289 207 I C -1.661 174.366 176.117 -0.150 0.000 1.106 207 I CA -2.220 59.011 61.300 -0.116 0.000 1.369 207 I CB 1.044 38.926 38.000 -0.196 0.000 1.410 207 I HN -0.085 nan 8.210 nan 0.000 0.523 208 P HA -0.168 nan 4.420 nan 0.000 0.222 208 P C 0.972 178.176 177.300 -0.160 0.000 1.142 208 P CA 1.052 64.085 63.100 -0.112 0.000 0.788 208 P CB 0.235 31.885 31.700 -0.084 0.000 0.767 209 E N -0.729 119.286 120.200 -0.308 0.000 2.072 209 E HA -0.107 4.244 4.350 0.002 0.000 0.191 209 E C 1.926 178.381 176.600 -0.241 0.000 0.985 209 E CA 0.829 56.998 56.400 -0.386 0.000 0.801 209 E CB -0.947 28.152 29.700 -1.003 0.000 0.750 209 E HN 0.279 nan 8.360 nan 0.000 0.452 210 I N 0.370 120.790 120.570 -0.250 0.000 2.127 210 I HA -0.246 3.925 4.170 0.002 0.000 0.241 210 I C 2.388 178.475 176.117 -0.050 0.000 1.075 210 I CA 1.499 62.728 61.300 -0.118 0.000 1.334 210 I CB -0.874 37.088 38.000 -0.063 0.000 1.040 210 I HN 0.189 nan 8.210 nan 0.000 0.405 211 G N 0.564 109.338 108.800 -0.044 0.000 2.459 211 G HA2 -0.243 3.718 3.960 0.002 0.000 0.217 211 G HA3 -0.243 3.718 3.960 0.002 0.000 0.217 211 G C 1.521 176.429 174.900 0.013 0.000 1.183 211 G CA 0.802 45.895 45.100 -0.012 0.000 0.776 211 G HN 0.444 nan 8.290 nan 0.000 0.552 212 E N 0.093 120.298 120.200 0.009 0.000 2.085 212 E HA -0.132 4.219 4.350 0.002 0.000 0.194 212 E C 2.356 179.039 176.600 0.139 0.000 0.994 212 E CA 1.131 57.568 56.400 0.062 0.000 0.801 212 E CB -0.107 29.616 29.700 0.038 0.000 0.743 212 E HN 0.474 nan 8.360 nan 0.000 0.453 213 K N 0.869 121.328 120.400 0.098 0.000 2.057 213 K HA -0.175 4.147 4.320 0.002 0.000 0.207 213 K C 2.165 178.861 176.600 0.159 0.000 1.049 213 K CA 1.174 57.519 56.287 0.097 0.000 0.931 213 K CB -0.134 32.294 32.500 -0.120 0.000 0.714 213 K HN 0.095 nan 8.250 nan 0.000 0.440 214 A N 1.497 124.363 122.820 0.078 0.000 1.859 214 A HA -0.281 4.040 4.320 0.002 0.000 0.217 214 A C 2.068 179.703 177.584 0.086 0.000 1.198 214 A CA 2.088 54.165 52.037 0.067 0.000 0.629 214 A CB -0.849 18.169 19.000 0.028 0.000 0.830 214 A HN 0.603 nan 8.150 nan 0.000 0.446 215 E N -1.715 118.537 120.200 0.087 0.000 2.160 215 E HA -0.255 4.096 4.350 0.002 0.000 0.195 215 E C 1.777 178.424 176.600 0.079 0.000 0.991 215 E CA 1.345 57.779 56.400 0.055 0.000 0.810 215 E CB -0.257 29.475 29.700 0.054 0.000 0.742 215 E HN 0.801 nan 8.360 nan 0.000 0.466 216 W N 0.977 122.302 121.300 0.042 0.000 2.342 216 W HA -0.180 4.481 4.660 0.002 0.000 0.297 216 W C 2.045 178.669 176.519 0.175 0.000 1.213 216 W CA 2.258 59.693 57.345 0.150 0.000 1.251 216 W CB -0.385 29.224 29.460 0.248 0.000 1.136 216 W HN 0.118 nan 8.180 nan 0.000 0.526 217 A N 0.202 123.037 122.820 0.024 0.000 1.874 217 A HA -0.122 4.199 4.320 0.002 0.000 0.214 217 A C 2.094 179.570 177.584 -0.180 0.000 1.189 217 A CA 1.376 53.319 52.037 -0.155 0.000 0.615 217 A CB -1.156 17.878 19.000 0.057 0.000 0.830 217 A HN 0.416 nan 8.150 nan 0.000 0.443 218 L N -0.865 120.284 121.223 -0.124 0.000 2.261 218 L HA -0.173 4.168 4.340 0.002 0.000 0.216 218 L C 2.642 179.376 176.870 -0.226 0.000 1.114 218 L CA 1.322 56.086 54.840 -0.127 0.000 0.777 218 L CB -0.229 41.781 42.059 -0.083 0.000 0.910 218 L HN 0.456 nan 8.230 nan 0.000 0.440 219 R N -0.810 119.447 120.500 -0.404 0.000 2.056 219 R HA -0.177 4.164 4.340 0.002 0.000 0.227 219 R C 1.864 177.644 176.300 -0.866 0.000 1.149 219 R CA 2.452 58.075 56.100 -0.795 0.000 0.937 219 R CB -0.308 29.273 30.300 -1.198 0.000 0.835 219 R HN 0.431 nan 8.270 nan 0.000 0.430 220 W N -0.980 120.065 121.300 -0.424 0.000 2.872 220 W HA 0.296 4.957 4.660 0.002 0.000 0.266 220 W C 1.537 177.931 176.519 -0.208 0.000 1.276 220 W CA -0.298 56.860 57.345 -0.311 0.000 1.471 220 W CB 0.234 29.431 29.460 -0.438 0.000 1.071 220 W HN 0.069 nan 8.180 nan 0.000 0.619 221 I N -0.586 119.948 120.570 -0.059 0.000 3.196 221 I HA -0.063 4.108 4.170 0.002 0.000 0.248 221 I C 2.250 178.347 176.117 -0.033 0.000 1.105 221 I CA 0.415 61.704 61.300 -0.019 0.000 1.482 221 I CB -0.383 37.618 38.000 0.002 0.000 1.400 221 I HN -0.212 nan 8.210 nan 0.000 0.464 222 Q N 0.665 120.435 119.800 -0.051 0.000 2.364 222 Q HA -0.149 4.193 4.340 0.002 0.000 0.207 222 Q C 0.107 176.081 176.000 -0.044 0.000 0.970 222 Q CA 0.694 56.472 55.803 -0.041 0.000 0.888 222 Q CB -0.222 28.494 28.738 -0.038 0.000 0.951 222 Q HN 0.395 nan 8.270 nan 0.000 0.469 223 D N -0.005 120.362 120.400 -0.054 0.000 2.350 223 D HA 0.296 4.938 4.640 0.002 0.000 0.249 223 D C -0.400 175.884 176.300 -0.026 0.000 1.119 223 D CA -0.149 53.826 54.000 -0.041 0.000 0.886 223 D CB 0.908 41.680 40.800 -0.046 0.000 1.195 223 D HN 0.158 nan 8.370 nan 0.000 0.437 224 A N 3.211 126.018 122.820 -0.023 0.000 2.262 224 A HA 0.308 4.629 4.320 0.002 0.000 0.273 224 A C 0.749 178.328 177.584 -0.009 0.000 1.202 224 A CA 0.288 52.313 52.037 -0.019 0.000 0.811 224 A CB -0.218 18.770 19.000 -0.019 0.000 1.159 224 A HN 0.924 nan 8.150 nan 0.000 0.505 225 D N -3.246 117.149 120.400 -0.007 0.000 2.811 225 D HA -0.103 4.538 4.640 0.002 0.000 0.231 225 D C -0.002 176.307 176.300 0.016 0.000 1.157 225 D CA 1.285 55.286 54.000 0.002 0.000 0.716 225 D CB -1.260 39.544 40.800 0.007 0.000 1.077 225 D HN 1.073 nan 8.370 nan 0.000 0.428 226 A N 1.105 123.935 122.820 0.018 0.000 2.511 226 A HA 0.573 4.894 4.320 0.002 0.000 0.340 226 A C 0.567 178.181 177.584 0.051 0.000 1.396 226 A CA -0.680 51.385 52.037 0.047 0.000 0.887 226 A CB 0.234 19.258 19.000 0.039 0.000 1.145 226 A HN 0.349 nan 8.150 nan 0.000 0.497 227 L N 1.580 122.839 121.223 0.061 0.000 2.640 227 L HA -0.155 4.186 4.340 0.002 0.000 0.300 227 L C 1.585 178.517 176.870 0.104 0.000 1.259 227 L CA 0.102 54.983 54.840 0.068 0.000 0.879 227 L CB -0.133 41.960 42.059 0.056 0.000 1.125 227 L HN 0.803 nan 8.230 nan 0.000 0.507 228 F N 2.764 122.685 119.950 -0.048 0.000 2.065 228 F HA -0.176 4.353 4.527 0.002 0.000 0.298 228 F C 2.132 177.960 175.800 0.046 0.000 1.112 228 F CA 2.037 60.008 58.000 -0.049 0.000 1.212 228 F CB -0.509 38.451 39.000 -0.067 0.000 0.975 228 F HN 0.606 nan 8.300 nan 0.000 0.476 229 G N -0.554 108.262 108.800 0.026 0.000 2.475 229 G HA2 -0.273 3.688 3.960 0.002 0.000 0.220 229 G HA3 -0.273 3.688 3.960 0.002 0.000 0.220 229 G C 1.497 176.410 174.900 0.021 0.000 1.125 229 G CA 1.054 46.095 45.100 -0.098 0.000 0.755 229 G HN 0.521 nan 8.290 nan 0.000 0.565 230 E N -0.053 120.170 120.200 0.039 0.000 2.112 230 E HA 0.001 4.352 4.350 0.002 0.000 0.190 230 E C 2.704 179.347 176.600 0.071 0.000 0.979 230 E CA 0.174 56.611 56.400 0.063 0.000 0.814 230 E CB -0.064 29.717 29.700 0.135 0.000 0.762 230 E HN 0.304 nan 8.360 nan 0.000 0.460 231 R N 0.517 121.060 120.500 0.071 0.000 2.189 231 R HA -0.022 4.319 4.340 0.002 0.000 0.223 231 R C 2.335 178.847 176.300 0.352 0.000 1.092 231 R CA 0.553 56.749 56.100 0.160 0.000 0.989 231 R CB -0.162 30.161 30.300 0.039 0.000 0.876 231 R HN 0.229 nan 8.270 nan 0.000 0.457 232 L N 0.142 121.493 121.223 0.212 0.000 2.072 232 L HA -0.128 4.213 4.340 0.002 0.000 0.205 232 L C 2.332 179.394 176.870 0.320 0.000 1.079 232 L CA 0.916 55.946 54.840 0.317 0.000 0.752 232 L CB -0.270 41.917 42.059 0.212 0.000 0.906 232 L HN -0.019 nan 8.230 nan 0.000 0.436 233 V N -0.052 119.919 119.914 0.096 0.000 2.427 233 V HA -0.250 3.871 4.120 0.002 0.000 0.248 233 V C 2.651 178.834 176.094 0.149 0.000 1.051 233 V CA 1.710 63.947 62.300 -0.105 0.000 1.048 233 V CB -0.666 30.849 31.823 -0.514 0.000 0.666 233 V HN 0.472 nan 8.190 nan 0.000 0.456 234 A N -0.642 122.282 122.820 0.172 0.000 1.968 234 A HA -0.165 4.156 4.320 0.002 0.000 0.217 234 A C 2.068 179.977 177.584 0.543 0.000 1.169 234 A CA 1.581 53.806 52.037 0.313 0.000 0.638 234 A CB -0.547 18.479 19.000 0.042 0.000 0.812 234 A HN 0.519 nan 8.150 nan 0.000 0.446 235 F N 1.211 121.337 119.950 0.293 0.000 2.128 235 F HA 0.079 4.607 4.527 0.002 0.000 0.295 235 F C 2.421 178.373 175.800 0.254 0.000 1.100 235 F CA 0.824 58.971 58.000 0.246 0.000 1.260 235 F CB -0.859 38.163 39.000 0.036 0.000 1.009 235 F HN 0.221 nan 8.300 nan 0.000 0.476 236 A N -0.454 122.355 122.820 -0.018 0.000 1.978 236 A HA -0.162 4.159 4.320 0.002 0.000 0.220 236 A C 2.351 179.949 177.584 0.022 0.000 1.170 236 A CA 1.953 53.910 52.037 -0.133 0.000 0.636 236 A CB -1.246 17.789 19.000 0.058 0.000 0.810 236 A HN 0.436 nan 8.150 nan 0.000 0.448 237 S N -0.547 115.272 115.700 0.197 0.000 2.447 237 S HA 0.020 4.491 4.470 0.002 0.000 0.233 237 S C 1.606 176.355 174.600 0.249 0.000 1.006 237 S CA 1.021 59.336 58.200 0.191 0.000 0.957 237 S CB -0.342 63.026 63.200 0.280 0.000 0.773 237 S HN 0.586 nan 8.310 nan 0.000 0.507 238 I N 0.802 121.576 120.570 0.340 0.000 2.716 238 I HA -0.020 4.152 4.170 0.002 0.000 0.259 238 I C 2.247 178.561 176.117 0.327 0.000 1.172 238 I CA 0.888 62.419 61.300 0.386 0.000 1.478 238 I CB -0.067 38.214 38.000 0.467 0.000 1.104 238 I HN 0.218 nan 8.210 nan 0.000 0.439 239 E N 0.475 120.780 120.200 0.175 0.000 2.201 239 E HA 0.051 4.402 4.350 0.002 0.000 0.193 239 E C 2.096 178.825 176.600 0.216 0.000 0.957 239 E CA 0.886 57.409 56.400 0.206 0.000 0.858 239 E CB 0.143 29.870 29.700 0.045 0.000 0.816 239 E HN 0.442 nan 8.360 nan 0.000 0.475 240 G N 0.393 109.253 108.800 0.100 0.000 2.796 240 G HA2 0.072 4.033 3.960 0.002 0.000 0.210 240 G HA3 0.072 4.033 3.960 0.002 0.000 0.210 240 G C 1.459 176.368 174.900 0.016 0.000 1.146 240 G CA 0.158 45.295 45.100 0.062 0.000 0.779 240 G HN 0.078 nan 8.290 nan 0.000 0.535 241 V N -0.958 118.946 119.914 -0.016 0.000 3.137 241 V HA 0.303 4.424 4.120 0.002 0.000 0.236 241 V C 1.557 177.501 176.094 -0.251 0.000 1.260 241 V CA -0.083 62.112 62.300 -0.174 0.000 1.244 241 V CB -0.286 31.360 31.823 -0.295 0.000 1.016 241 V HN 0.214 nan 8.190 nan 0.000 0.477 242 F N -0.162 119.668 119.950 -0.199 0.000 2.788 242 F HA 0.082 4.610 4.527 0.001 0.000 0.300 242 F C 1.107 176.616 175.800 -0.485 0.000 1.229 242 F CA 1.236 59.013 58.000 -0.372 0.000 1.446 242 F CB 0.126 38.920 39.000 -0.343 0.000 1.118 242 F HN 0.169 nan 8.300 nan 0.000 0.579 243 F N -2.271 117.575 119.950 -0.174 0.000 3.169 243 F HA -0.010 4.518 4.527 0.002 0.000 0.342 243 F C 1.712 177.283 175.800 -0.381 0.000 1.268 243 F CA -0.061 57.719 58.000 -0.367 0.000 0.940 243 F CB -0.725 38.038 39.000 -0.396 0.000 1.561 243 F HN -0.166 nan 8.300 nan 0.000 0.495 244 S N -0.982 114.757 115.700 0.065 0.000 2.423 244 S HA -0.048 4.424 4.470 0.002 0.000 0.231 244 S C 2.336 177.151 174.600 0.357 0.000 1.014 244 S CA 1.236 59.591 58.200 0.258 0.000 0.965 244 S CB -0.779 62.453 63.200 0.054 0.000 0.785 244 S HN 0.361 nan 8.310 nan 0.000 0.495 245 G N 1.336 110.296 108.800 0.267 0.000 2.422 245 G HA2 -0.110 3.851 3.960 0.002 0.000 0.218 245 G HA3 -0.110 3.851 3.960 0.002 0.000 0.218 245 G C 1.542 176.734 174.900 0.487 0.000 1.146 245 G CA 0.962 46.352 45.100 0.483 0.000 0.769 245 G HN 0.589 nan 8.290 nan 0.000 0.547 246 S N 0.176 116.150 115.700 0.456 0.000 2.395 246 S HA 0.108 4.579 4.470 0.002 0.000 0.225 246 S C 1.929 176.907 174.600 0.630 0.000 1.027 246 S CA 0.262 58.792 58.200 0.550 0.000 0.965 246 S CB -0.340 63.146 63.200 0.477 0.000 0.812 246 S HN 0.434 nan 8.310 nan 0.000 0.482 247 F N 2.116 122.470 119.950 0.673 0.000 2.069 247 F HA -0.223 4.306 4.527 0.003 0.000 0.298 247 F C 2.819 178.995 175.800 0.626 0.000 1.113 247 F CA 0.821 59.186 58.000 0.608 0.000 1.214 247 F CB -0.462 38.854 39.000 0.527 0.000 0.978 247 F HN 0.221 nan 8.300 nan 0.000 0.474 248 A N 0.150 123.403 122.820 0.721 0.000 1.877 248 A HA -0.247 4.074 4.320 0.002 0.000 0.216 248 A C 2.269 180.089 177.584 0.394 0.000 1.186 248 A CA 2.062 54.422 52.037 0.538 0.000 0.620 248 A CB -1.272 17.988 19.000 0.432 0.000 0.822 248 A HN 0.439 nan 8.150 nan 0.000 0.443 249 S N 0.049 115.955 115.700 0.345 0.000 2.402 249 S HA -0.162 4.310 4.470 0.002 0.000 0.233 249 S C 1.750 176.491 174.600 0.235 0.000 1.030 249 S CA 1.715 60.048 58.200 0.222 0.000 1.003 249 S CB -0.704 62.732 63.200 0.392 0.000 0.813 249 S HN 0.508 nan 8.310 nan 0.000 0.477 250 I N -0.863 119.911 120.570 0.340 0.000 3.030 250 I HA 0.121 4.293 4.170 0.002 0.000 0.270 250 I C 1.634 177.788 176.117 0.062 0.000 1.211 250 I CA 0.530 61.962 61.300 0.220 0.000 1.479 250 I CB -0.264 37.898 38.000 0.270 0.000 1.105 250 I HN 0.209 nan 8.210 nan 0.000 0.447 251 F N 0.349 120.301 119.950 0.005 0.000 2.407 251 F HA -0.146 4.382 4.527 0.002 0.000 0.299 251 F C 2.207 177.709 175.800 -0.497 0.000 1.097 251 F CA 1.067 58.975 58.000 -0.152 0.000 1.422 251 F CB -0.248 38.744 39.000 -0.012 0.000 1.067 251 F HN 0.257 nan 8.300 nan 0.000 0.539 252 W N 0.300 121.249 121.300 -0.584 0.000 2.402 252 W HA -0.149 4.512 4.660 0.002 0.000 0.286 252 W C 1.321 177.582 176.519 -0.431 0.000 1.221 252 W CA 1.139 58.017 57.345 -0.778 0.000 1.257 252 W CB -0.314 28.792 29.460 -0.590 0.000 1.120 252 W HN 0.017 nan 8.180 nan 0.000 0.551 253 L N 0.920 121.945 121.223 -0.331 0.000 2.291 253 L HA -0.164 4.177 4.340 0.002 0.000 0.214 253 L C 2.587 179.250 176.870 -0.346 0.000 1.120 253 L CA 1.044 55.681 54.840 -0.338 0.000 0.799 253 L CB -0.571 41.404 42.059 -0.138 0.000 0.925 253 L HN -0.098 nan 8.230 nan 0.000 0.446 254 K N 0.360 120.559 120.400 -0.335 0.000 2.031 254 K HA -0.187 4.134 4.320 0.002 0.000 0.205 254 K C 2.189 178.608 176.600 -0.302 0.000 1.049 254 K CA 1.110 57.231 56.287 -0.277 0.000 0.939 254 K CB 0.114 32.462 32.500 -0.253 0.000 0.717 254 K HN 0.055 nan 8.250 nan 0.000 0.438 255 K N 0.686 120.836 120.400 -0.417 0.000 2.001 255 K HA -0.153 4.168 4.320 0.002 0.000 0.214 255 K C 1.260 177.615 176.600 -0.409 0.000 1.050 255 K CA 1.592 57.630 56.287 -0.414 0.000 0.934 255 K CB -0.021 32.153 32.500 -0.544 0.000 0.718 255 K HN 0.140 nan 8.250 nan 0.000 0.443 256 R N 0.692 120.867 120.500 -0.542 0.000 2.849 256 R HA 0.064 4.405 4.340 0.002 0.000 0.238 256 R C 0.204 176.341 176.300 -0.272 0.000 1.403 256 R CA 0.264 56.122 56.100 -0.403 0.000 1.303 256 R CB -0.403 29.614 30.300 -0.471 0.000 1.191 256 R HN 0.290 nan 8.270 nan 0.000 0.533 257 G N 2.033 110.692 108.800 -0.235 0.000 2.246 257 G HA2 -0.274 3.687 3.960 0.002 0.000 0.227 257 G HA3 -0.274 3.687 3.960 0.002 0.000 0.227 257 G C -0.146 174.670 174.900 -0.141 0.000 0.404 257 G CA 0.719 45.718 45.100 -0.169 0.000 1.034 257 G HN 0.340 nan 8.290 nan 0.000 0.425 258 M N 1.682 121.200 119.600 -0.138 0.000 2.924 258 M HA 0.495 4.977 4.480 0.002 0.000 0.271 258 M C 0.489 176.745 176.300 -0.073 0.000 1.280 258 M CA -1.244 54.000 55.300 -0.093 0.000 0.813 258 M CB 1.331 33.872 32.600 -0.099 0.000 1.658 258 M HN 0.153 nan 8.290 nan 0.000 0.467 259 M N 1.243 120.822 119.600 -0.036 0.000 2.176 259 M HA -0.151 4.330 4.480 0.002 0.000 0.186 259 M C -1.748 174.540 176.300 -0.020 0.000 0.619 259 M CA 0.420 55.709 55.300 -0.019 0.000 0.438 259 M CB -2.100 30.502 32.600 0.002 0.000 1.020 259 M HN 0.413 nan 8.290 nan 0.000 0.920 260 P HA -0.187 nan 4.420 nan 0.000 0.216 260 P C 1.598 178.891 177.300 -0.013 0.000 1.153 260 P CA 2.446 65.516 63.100 -0.050 0.000 0.858 260 P CB -0.044 31.616 31.700 -0.066 0.000 0.789 261 G N 0.471 109.286 108.800 0.026 0.000 2.414 261 G HA2 -0.228 3.733 3.960 0.002 0.000 0.215 261 G HA3 -0.228 3.733 3.960 0.002 0.000 0.215 261 G C 1.582 176.523 174.900 0.067 0.000 1.188 261 G CA 0.852 45.993 45.100 0.068 0.000 0.783 261 G HN 0.263 nan 8.290 nan 0.000 0.537 262 L N 1.682 122.957 121.223 0.086 0.000 1.956 262 L HA -0.136 4.205 4.340 0.002 0.000 0.216 262 L C 3.162 179.998 176.870 -0.056 0.000 1.073 262 L CA 3.378 58.248 54.840 0.050 0.000 0.762 262 L CB -1.484 40.661 42.059 0.143 0.000 0.889 262 L HN 0.404 nan 8.230 nan 0.000 0.433 263 T N -2.450 112.059 114.554 -0.074 0.000 2.680 263 T HA -0.342 4.009 4.350 0.002 0.000 0.268 263 T C 1.862 176.438 174.700 -0.205 0.000 1.033 263 T CA 1.976 63.960 62.100 -0.194 0.000 1.152 263 T CB -1.261 67.488 68.868 -0.198 0.000 0.859 263 T HN 0.365 nan 8.240 nan 0.000 0.452 264 F N 3.179 122.969 119.950 -0.267 0.000 2.102 264 F HA -0.037 4.491 4.527 0.002 0.000 0.298 264 F C 2.793 178.370 175.800 -0.372 0.000 1.105 264 F CA 1.490 59.315 58.000 -0.292 0.000 1.239 264 F CB -0.905 37.957 39.000 -0.230 0.000 0.991 264 F HN 0.411 nan 8.300 nan 0.000 0.474 265 S N 0.088 115.520 115.700 -0.447 0.000 2.348 265 S HA -0.290 4.181 4.470 0.002 0.000 0.221 265 S C 1.952 176.189 174.600 -0.605 0.000 1.033 265 S CA 1.406 59.224 58.200 -0.636 0.000 1.010 265 S CB -1.376 61.589 63.200 -0.393 0.000 0.891 265 S HN 0.542 nan 8.310 nan 0.000 0.442 266 N N 1.628 120.081 118.700 -0.412 0.000 2.417 266 N HA -0.148 4.593 4.740 0.002 0.000 0.187 266 N C 1.630 176.926 175.510 -0.358 0.000 1.027 266 N CA 1.481 54.343 53.050 -0.313 0.000 0.891 266 N CB -0.257 38.125 38.487 -0.175 0.000 0.956 266 N HN 0.713 nan 8.380 nan 0.000 0.442 267 E N -0.629 119.288 120.200 -0.472 0.000 2.075 267 E HA 0.032 4.383 4.350 0.002 0.000 0.190 267 E C 1.807 178.166 176.600 -0.402 0.000 0.969 267 E CA 0.352 56.541 56.400 -0.352 0.000 0.815 267 E CB 0.046 29.538 29.700 -0.347 0.000 0.776 267 E HN 0.360 nan 8.360 nan 0.000 0.457 268 L N 0.985 121.783 121.223 -0.708 0.000 2.046 268 L HA -0.188 4.153 4.340 0.002 0.000 0.208 268 L C 2.408 178.974 176.870 -0.507 0.000 1.077 268 L CA 0.908 55.246 54.840 -0.837 0.000 0.747 268 L CB -0.313 40.717 42.059 -1.715 0.000 0.896 268 L HN 0.198 nan 8.230 nan 0.000 0.432 269 I N -1.060 119.207 120.570 -0.506 0.000 2.142 269 I HA -0.382 3.790 4.170 0.002 0.000 0.240 269 I C 2.867 178.720 176.117 -0.439 0.000 1.078 269 I CA 1.270 62.316 61.300 -0.422 0.000 1.343 269 I CB -0.453 37.231 38.000 -0.527 0.000 1.046 269 I HN 0.425 nan 8.210 nan 0.000 0.405 270 C N 1.390 120.314 119.300 -0.626 0.000 2.388 270 C HA -0.246 4.215 4.460 0.002 0.000 0.277 270 C C 3.123 177.912 174.990 -0.335 0.000 1.210 270 C CA 1.711 60.260 59.018 -0.782 0.000 1.743 270 C CB -1.072 26.331 27.740 -0.561 0.000 2.047 270 C HN 0.473 nan 8.230 nan 0.000 0.458 271 R N 0.434 120.805 120.500 -0.216 0.000 2.133 271 R HA -0.213 4.128 4.340 0.002 0.000 0.245 271 R C 1.737 177.971 176.300 -0.110 0.000 1.137 271 R CA 2.883 58.908 56.100 -0.125 0.000 0.947 271 R CB -0.726 29.501 30.300 -0.120 0.000 0.865 271 R HN 0.575 nan 8.270 nan 0.000 0.437 272 D N 0.314 120.653 120.400 -0.102 0.000 2.108 272 D HA -0.169 4.472 4.640 0.002 0.000 0.190 272 D C 1.849 177.928 176.300 -0.368 0.000 0.995 272 D CA 1.484 55.395 54.000 -0.147 0.000 0.834 272 D CB -0.395 40.495 40.800 0.152 0.000 0.967 272 D HN 0.298 nan 8.370 nan 0.000 0.446 273 E N 0.082 120.188 120.200 -0.157 0.000 2.333 273 E HA -0.110 4.241 4.350 0.002 0.000 0.200 273 E C 2.003 178.637 176.600 0.056 0.000 1.010 273 E CA 0.913 57.334 56.400 0.035 0.000 0.841 273 E CB -0.382 29.466 29.700 0.246 0.000 0.757 273 E HN 0.396 nan 8.360 nan 0.000 0.508 274 G N 0.762 109.552 108.800 -0.017 0.000 2.408 274 G HA2 -0.152 3.809 3.960 0.002 0.000 0.213 274 G HA3 -0.152 3.809 3.960 0.002 0.000 0.213 274 G C 1.565 176.501 174.900 0.061 0.000 1.177 274 G CA 0.049 45.162 45.100 0.022 0.000 0.802 274 G HN 0.175 nan 8.290 nan 0.000 0.533 275 L N 0.719 121.969 121.223 0.046 0.000 2.051 275 L HA -0.138 4.204 4.340 0.002 0.000 0.214 275 L C 2.627 179.726 176.870 0.381 0.000 1.076 275 L CA 1.999 56.935 54.840 0.161 0.000 0.758 275 L CB -0.910 41.212 42.059 0.104 0.000 0.890 275 L HN 0.432 nan 8.230 nan 0.000 0.433 276 H N -2.381 116.863 119.070 0.289 0.000 2.293 276 H HA -0.140 4.417 4.556 0.002 0.000 0.300 276 H C 2.011 177.419 175.328 0.133 0.000 1.082 276 H CA 1.359 57.610 56.048 0.339 0.000 1.308 276 H CB -0.138 29.799 29.762 0.290 0.000 1.375 276 H HN 0.330 nan 8.280 nan 0.000 0.495 277 T N 0.884 115.526 114.554 0.147 0.000 2.652 277 T HA -0.172 4.179 4.350 0.002 0.000 0.267 277 T C 1.478 176.146 174.700 -0.055 0.000 1.039 277 T CA 1.579 63.655 62.100 -0.041 0.000 1.153 277 T CB -0.427 68.409 68.868 -0.055 0.000 0.863 277 T HN 0.394 nan 8.240 nan 0.000 0.428 278 D N 0.666 121.063 120.400 -0.005 0.000 2.157 278 D HA -0.143 4.499 4.640 0.002 0.000 0.191 278 D C 1.784 178.078 176.300 -0.009 0.000 1.004 278 D CA 1.061 55.044 54.000 -0.027 0.000 0.854 278 D CB -0.551 40.271 40.800 0.036 0.000 0.936 278 D HN 0.316 nan 8.370 nan 0.000 0.446 279 F N 1.791 121.656 119.950 -0.141 0.000 2.120 279 F HA -0.233 4.295 4.527 0.002 0.000 0.300 279 F C 2.349 178.040 175.800 -0.182 0.000 1.095 279 F CA 1.504 59.317 58.000 -0.310 0.000 1.249 279 F CB -0.464 38.062 39.000 -0.790 0.000 0.995 279 F HN -0.048 nan 8.300 nan 0.000 0.480 280 A N -0.415 122.363 122.820 -0.069 0.000 1.873 280 A HA -0.267 4.054 4.320 0.002 0.000 0.218 280 A C 2.442 180.042 177.584 0.026 0.000 1.193 280 A CA 2.016 54.052 52.037 -0.002 0.000 0.629 280 A CB -1.670 17.366 19.000 0.060 0.000 0.826 280 A HN 0.568 nan 8.150 nan 0.000 0.447 281 C N -0.946 118.275 119.300 -0.133 0.000 2.388 281 C HA -0.158 4.303 4.460 0.002 0.000 0.277 281 C C 2.529 177.538 174.990 0.031 0.000 1.210 281 C CA 1.073 59.992 59.018 -0.165 0.000 1.743 281 C CB -1.658 25.856 27.740 -0.377 0.000 2.047 281 C HN 0.682 nan 8.230 nan 0.000 0.458 282 L N 0.194 121.379 121.223 -0.064 0.000 2.051 282 L HA -0.230 4.111 4.340 0.002 0.000 0.214 282 L C 2.491 179.394 176.870 0.055 0.000 1.076 282 L CA 1.801 56.632 54.840 -0.016 0.000 0.758 282 L CB -0.391 41.602 42.059 -0.110 0.000 0.890 282 L HN 0.458 nan 8.230 nan 0.000 0.433 283 L N -1.840 119.300 121.223 -0.138 0.000 2.156 283 L HA -0.239 4.103 4.340 0.002 0.000 0.208 283 L C 2.402 179.415 176.870 0.237 0.000 1.095 283 L CA 0.919 55.741 54.840 -0.030 0.000 0.770 283 L CB -0.430 41.526 42.059 -0.171 0.000 0.914 283 L HN 0.230 nan 8.230 nan 0.000 0.439 284 F N 0.982 121.017 119.950 0.142 0.000 2.095 284 F HA -0.304 4.224 4.527 0.002 0.000 0.298 284 F C 2.507 178.414 175.800 0.179 0.000 1.104 284 F CA 1.506 59.626 58.000 0.200 0.000 1.232 284 F CB -0.187 39.012 39.000 0.332 0.000 0.987 284 F HN 0.035 nan 8.300 nan 0.000 0.475 285 A N -0.734 122.325 122.820 0.398 0.000 1.948 285 A HA -0.299 4.023 4.320 0.002 0.000 0.220 285 A C 1.743 179.378 177.584 0.084 0.000 1.177 285 A CA 2.281 54.452 52.037 0.224 0.000 0.636 285 A CB -1.291 17.800 19.000 0.150 0.000 0.815 285 A HN 0.627 nan 8.150 nan 0.000 0.449 286 H N -1.679 117.451 119.070 0.100 0.000 2.529 286 H HA 0.207 4.764 4.556 0.002 0.000 0.277 286 H C 0.083 175.447 175.328 0.060 0.000 0.999 286 H CA 0.057 56.162 56.048 0.095 0.000 1.256 286 H CB -0.141 29.698 29.762 0.129 0.000 1.402 286 H HN 0.310 nan 8.280 nan 0.000 0.566 287 L N 1.259 122.549 121.223 0.112 0.000 2.485 287 L HA -0.043 4.298 4.340 0.002 0.000 0.275 287 L C 1.319 178.178 176.870 -0.018 0.000 1.207 287 L CA 0.757 55.605 54.840 0.012 0.000 0.855 287 L CB 0.697 42.660 42.059 -0.160 0.000 1.114 287 L HN 0.140 nan 8.230 nan 0.000 0.485 288 K N 1.530 121.925 120.400 -0.009 0.000 2.141 288 K HA 0.146 4.467 4.320 0.002 0.000 0.202 288 K C -0.035 176.551 176.600 -0.024 0.000 1.045 288 K CA 0.409 56.692 56.287 -0.007 0.000 0.971 288 K CB 0.265 32.768 32.500 0.005 0.000 0.795 288 K HN 0.510 nan 8.250 nan 0.000 0.459 289 N N 2.864 121.542 118.700 -0.036 0.000 2.645 289 N HA 0.101 4.843 4.740 0.002 0.000 0.233 289 N C -0.937 174.523 175.510 -0.083 0.000 1.058 289 N CA 0.177 53.204 53.050 -0.037 0.000 0.942 289 N CB 0.965 39.434 38.487 -0.030 0.000 1.210 289 N HN 0.086 nan 8.380 nan 0.000 0.512 290 K N 1.476 121.815 120.400 -0.101 0.000 2.154 290 K HA 0.399 4.720 4.320 0.002 0.000 0.264 290 K C -2.059 174.515 176.600 -0.043 0.000 1.008 290 K CA -1.296 54.873 56.287 -0.197 0.000 0.937 290 K CB 0.405 32.818 32.500 -0.146 0.000 1.002 290 K HN 0.171 nan 8.250 nan 0.000 0.469 291 P HA -0.041 nan 4.420 nan 0.000 0.272 291 P C -0.862 176.496 177.300 0.097 0.000 1.240 291 P CA -0.320 62.822 63.100 0.070 0.000 0.791 291 P CB 0.359 32.111 31.700 0.087 0.000 0.978 292 D N 1.135 121.590 120.400 0.091 0.000 2.401 292 D HA 0.036 4.678 4.640 0.002 0.000 0.254 292 D C -1.539 174.784 176.300 0.038 0.000 1.192 292 D CA -1.726 52.322 54.000 0.080 0.000 0.885 292 D CB 0.181 41.037 40.800 0.093 0.000 1.147 292 D HN 0.090 nan 8.370 nan 0.000 0.478 293 P HA -0.259 nan 4.420 nan 0.000 0.219 293 P C 0.877 178.154 177.300 -0.038 0.000 1.151 293 P CA 2.048 65.152 63.100 0.007 0.000 0.850 293 P CB 0.141 31.857 31.700 0.026 0.000 0.784 294 A N -1.240 121.562 122.820 -0.030 0.000 1.908 294 A HA -0.213 4.108 4.320 0.002 0.000 0.218 294 A C 1.984 179.496 177.584 -0.119 0.000 1.181 294 A CA 1.793 53.793 52.037 -0.062 0.000 0.627 294 A CB -1.474 17.501 19.000 -0.042 0.000 0.818 294 A HN 0.094 nan 8.150 nan 0.000 0.445 295 I N -0.468 120.032 120.570 -0.117 0.000 2.163 295 I HA -0.165 4.006 4.170 0.002 0.000 0.240 295 I C 2.425 178.372 176.117 -0.283 0.000 1.081 295 I CA 1.008 62.204 61.300 -0.173 0.000 1.353 295 I CB -0.835 37.127 38.000 -0.063 0.000 1.054 295 I HN 0.109 nan 8.210 nan 0.000 0.407 296 V N 0.626 120.406 119.914 -0.224 0.000 2.313 296 V HA -0.376 3.746 4.120 0.002 0.000 0.253 296 V C 2.555 178.476 176.094 -0.287 0.000 1.070 296 V CA 2.422 64.534 62.300 -0.313 0.000 1.057 296 V CB -0.727 30.919 31.823 -0.295 0.000 0.653 296 V HN 0.557 nan 8.190 nan 0.000 0.450 297 E N -0.182 119.882 120.200 -0.226 0.000 2.107 297 E HA -0.253 4.098 4.350 0.002 0.000 0.191 297 E C 2.192 178.608 176.600 -0.307 0.000 0.982 297 E CA 1.183 57.439 56.400 -0.239 0.000 0.809 297 E CB 0.028 29.603 29.700 -0.208 0.000 0.756 297 E HN 0.461 nan 8.360 nan 0.000 0.459 298 K N 0.865 121.088 120.400 -0.295 0.000 2.155 298 K HA -0.037 4.284 4.320 0.002 0.000 0.203 298 K C 1.838 178.237 176.600 -0.336 0.000 1.052 298 K CA 0.940 57.070 56.287 -0.263 0.000 0.948 298 K CB -0.198 32.214 32.500 -0.147 0.000 0.728 298 K HN 0.169 nan 8.250 nan 0.000 0.448 299 I N -0.398 119.799 120.570 -0.621 0.000 2.202 299 I HA -0.239 3.932 4.170 0.002 0.000 0.242 299 I C 2.032 178.072 176.117 -0.128 0.000 1.091 299 I CA 0.794 61.650 61.300 -0.741 0.000 1.368 299 I CB -0.282 37.172 38.000 -0.909 0.000 1.058 299 I HN -0.094 nan 8.210 nan 0.000 0.410 300 V N 0.459 120.274 119.914 -0.165 0.000 2.255 300 V HA -0.326 3.796 4.120 0.002 0.000 0.247 300 V C 2.563 178.573 176.094 -0.141 0.000 1.051 300 V CA 2.582 64.819 62.300 -0.105 0.000 1.018 300 V CB -0.792 30.977 31.823 -0.089 0.000 0.641 300 V HN 0.461 nan 8.190 nan 0.000 0.445 301 T N -0.388 114.074 114.554 -0.154 0.000 2.684 301 T HA -0.231 4.120 4.350 0.002 0.000 0.267 301 T C 1.758 176.409 174.700 -0.080 0.000 1.036 301 T CA 1.920 63.941 62.100 -0.131 0.000 1.148 301 T CB -0.278 68.400 68.868 -0.317 0.000 0.863 301 T HN 0.639 nan 8.240 nan 0.000 0.436 302 E N 0.750 120.940 120.200 -0.016 0.000 2.204 302 E HA -0.037 4.315 4.350 0.002 0.000 0.195 302 E C 2.470 178.963 176.600 -0.179 0.000 0.990 302 E CA 0.788 57.230 56.400 0.069 0.000 0.821 302 E CB -0.166 29.776 29.700 0.403 0.000 0.750 302 E HN 0.491 nan 8.360 nan 0.000 0.477 303 A N 1.263 123.826 122.820 -0.428 0.000 1.835 303 A HA -0.154 4.167 4.320 0.002 0.000 0.215 303 A C 2.566 179.611 177.584 -0.897 0.000 1.199 303 A CA 1.339 52.757 52.037 -1.033 0.000 0.615 303 A CB -0.927 17.473 19.000 -0.999 0.000 0.838 303 A HN 0.108 nan 8.150 nan 0.000 0.444 304 V N 0.491 120.072 119.914 -0.556 0.000 2.277 304 V HA -0.389 3.732 4.120 0.002 0.000 0.253 304 V C 2.407 178.317 176.094 -0.307 0.000 1.067 304 V CA 2.653 64.705 62.300 -0.413 0.000 1.047 304 V CB -1.206 30.469 31.823 -0.246 0.000 0.649 304 V HN 0.681 nan 8.190 nan 0.000 0.447 305 E N -0.233 119.852 120.200 -0.193 0.000 2.110 305 E HA -0.167 4.185 4.350 0.002 0.000 0.193 305 E C 2.099 178.626 176.600 -0.122 0.000 0.988 305 E CA 1.518 57.860 56.400 -0.096 0.000 0.804 305 E CB -0.209 29.481 29.700 -0.017 0.000 0.745 305 E HN 0.631 nan 8.360 nan 0.000 0.458 306 I N 0.647 121.097 120.570 -0.199 0.000 2.353 306 I HA -0.175 3.996 4.170 0.002 0.000 0.248 306 I C 2.496 178.550 176.117 -0.104 0.000 1.119 306 I CA 0.843 62.083 61.300 -0.101 0.000 1.417 306 I CB -0.163 37.847 38.000 0.018 0.000 1.078 306 I HN 0.046 nan 8.210 nan 0.000 0.421 307 E N 1.627 121.604 120.200 -0.372 0.000 2.047 307 E HA -0.242 4.110 4.350 0.002 0.000 0.191 307 E C 2.172 178.664 176.600 -0.179 0.000 0.987 307 E CA 1.598 57.756 56.400 -0.403 0.000 0.799 307 E CB -0.091 29.250 29.700 -0.597 0.000 0.752 307 E HN 0.455 nan 8.360 nan 0.000 0.449 308 Q N -0.190 119.545 119.800 -0.108 0.000 2.084 308 Q HA -0.132 4.210 4.340 0.002 0.000 0.202 308 Q C 2.366 178.395 176.000 0.049 0.000 0.978 308 Q CA 1.404 57.222 55.803 0.025 0.000 0.844 308 Q CB -0.249 28.490 28.738 0.002 0.000 0.898 308 Q HN 0.174 nan 8.270 nan 0.000 0.426 309 R N -0.196 120.299 120.500 -0.009 0.000 2.193 309 R HA -0.160 4.181 4.340 0.002 0.000 0.229 309 R C 1.661 177.919 176.300 -0.070 0.000 1.110 309 R CA 0.836 56.923 56.100 -0.020 0.000 0.988 309 R CB -0.064 30.212 30.300 -0.040 0.000 0.871 309 R HN 0.268 nan 8.270 nan 0.000 0.458 310 Y N -0.647 119.476 120.300 -0.295 0.000 2.207 310 Y HA -0.229 4.323 4.550 0.004 0.000 0.287 310 Y C 1.294 176.957 175.900 -0.395 0.000 1.156 310 Y CA 1.962 59.774 58.100 -0.481 0.000 1.182 310 Y CB -0.004 37.924 38.460 -0.887 0.000 0.979 310 Y HN 0.057 nan 8.280 nan 0.000 0.521 311 F N -2.072 117.971 119.950 0.155 0.000 2.695 311 F HA 0.147 4.675 4.527 0.002 0.000 0.303 311 F C 1.021 176.878 175.800 0.095 0.000 1.091 311 F CA 0.029 58.105 58.000 0.127 0.000 1.300 311 F CB 0.271 39.356 39.000 0.142 0.000 1.071 311 F HN -0.125 nan 8.300 nan 0.000 0.578 312 L N -0.499 120.841 121.223 0.195 0.000 2.857 312 L HA 0.223 4.564 4.340 0.002 0.000 0.249 312 L C 0.652 177.572 176.870 0.083 0.000 1.172 312 L CA 0.134 55.054 54.840 0.134 0.000 0.980 312 L CB 0.136 42.255 42.059 0.100 0.000 1.299 312 L HN 0.058 nan 8.230 nan 0.000 0.535 313 D N -0.261 120.179 120.400 0.066 0.000 2.971 313 D HA 0.109 4.750 4.640 0.002 0.000 0.221 313 D C 1.724 178.046 176.300 0.036 0.000 1.406 313 D CA 0.935 54.949 54.000 0.024 0.000 1.328 313 D CB 0.217 40.996 40.800 -0.035 0.000 1.369 313 D HN -0.043 nan 8.370 nan 0.000 0.364 314 A N 0.684 123.512 122.820 0.013 0.000 1.843 314 A HA 0.342 4.663 4.320 0.002 0.000 0.213 314 A C 0.824 178.486 177.584 0.130 0.000 1.239 314 A CA 0.418 52.485 52.037 0.052 0.000 0.606 314 A CB -0.406 18.607 19.000 0.020 0.000 0.903 314 A HN 0.255 nan 8.150 nan 0.000 0.455 315 L N 1.284 122.607 121.223 0.167 0.000 2.277 315 L HA 0.340 4.681 4.340 0.002 0.000 0.284 315 L C -2.776 174.341 176.870 0.411 0.000 1.028 315 L CA -1.938 53.025 54.840 0.204 0.000 0.835 315 L CB 1.723 43.740 42.059 -0.070 0.000 1.215 315 L HN 0.122 nan 8.230 nan 0.000 0.425 316 P HA 0.044 nan 4.420 nan 0.000 0.282 316 P C 1.044 178.574 177.300 0.384 0.000 1.274 316 P CA -0.423 62.870 63.100 0.322 0.000 0.770 316 P CB 1.177 33.006 31.700 0.214 0.000 0.867 317 V N 1.734 121.813 119.914 0.276 0.000 2.867 317 V HA -0.227 3.894 4.120 0.002 0.000 0.260 317 V C 2.003 178.088 176.094 -0.016 0.000 1.099 317 V CA 1.861 64.246 62.300 0.142 0.000 1.122 317 V CB -2.002 29.777 31.823 -0.074 0.000 0.708 317 V HN 0.478 nan 8.190 nan 0.000 0.490 318 A N 0.920 123.767 122.820 0.045 0.000 1.908 318 A HA -0.121 4.201 4.320 0.002 0.000 0.218 318 A C 2.202 179.790 177.584 0.007 0.000 1.181 318 A CA 2.064 54.103 52.037 0.003 0.000 0.627 318 A CB -0.702 18.319 19.000 0.036 0.000 0.818 318 A HN 0.544 nan 8.150 nan 0.000 0.445 319 L N -1.215 120.060 121.223 0.086 0.000 2.283 319 L HA -0.174 4.167 4.340 0.002 0.000 0.217 319 L C 1.778 178.645 176.870 -0.006 0.000 1.104 319 L CA 1.542 56.442 54.840 0.099 0.000 0.772 319 L CB -0.246 41.990 42.059 0.295 0.000 0.899 319 L HN 0.682 nan 8.230 nan 0.000 0.439 320 L N -2.828 118.314 121.223 -0.134 0.000 3.288 320 L HA 0.464 4.805 4.340 0.002 0.000 0.293 320 L C 0.734 177.602 176.870 -0.003 0.000 1.294 320 L CA 0.195 54.956 54.840 -0.133 0.000 1.006 320 L CB 0.490 42.325 42.059 -0.375 0.000 1.407 320 L HN 0.055 nan 8.230 nan 0.000 0.592 321 G N 0.793 109.574 108.800 -0.031 0.000 2.143 321 G HA2 -0.278 3.683 3.960 0.002 0.000 0.248 321 G HA3 -0.278 3.683 3.960 0.002 0.000 0.248 321 G C 0.043 174.767 174.900 -0.292 0.000 0.991 321 G CA 0.748 45.843 45.100 -0.009 0.000 0.689 321 G HN 0.454 nan 8.290 nan 0.000 0.522 322 M N -0.294 119.051 119.600 -0.424 0.000 2.444 322 M HA 0.373 4.854 4.480 0.002 0.000 0.319 322 M C 0.334 176.497 176.300 -0.228 0.000 1.183 322 M CA -0.875 54.102 55.300 -0.539 0.000 1.032 322 M CB 1.252 33.482 32.600 -0.616 0.000 1.569 322 M HN 0.111 nan 8.290 nan 0.000 0.468 323 N N 0.786 119.394 118.700 -0.154 0.000 2.500 323 N HA 0.347 5.088 4.740 0.002 0.000 0.236 323 N C 0.457 175.972 175.510 0.009 0.000 1.022 323 N CA -0.017 53.007 53.050 -0.043 0.000 0.935 323 N CB 1.063 39.541 38.487 -0.015 0.000 1.147 323 N HN 0.724 nan 8.380 nan 0.000 0.512 324 A N 3.527 126.358 122.820 0.018 0.000 1.971 324 A HA -0.255 4.067 4.320 0.002 0.000 0.222 324 A C 1.603 179.216 177.584 0.048 0.000 1.182 324 A CA 1.964 54.033 52.037 0.053 0.000 0.649 324 A CB -0.481 18.559 19.000 0.067 0.000 0.818 324 A HN 0.821 nan 8.150 nan 0.000 0.458 325 D N -0.391 120.023 120.400 0.024 0.000 2.144 325 D HA -0.106 4.535 4.640 0.002 0.000 0.199 325 D C 1.917 178.203 176.300 -0.023 0.000 0.984 325 D CA 1.370 55.373 54.000 0.006 0.000 0.834 325 D CB -0.161 40.637 40.800 -0.004 0.000 0.955 325 D HN 0.509 nan 8.370 nan 0.000 0.465 326 L N 0.115 121.320 121.223 -0.030 0.000 2.109 326 L HA -0.115 4.227 4.340 0.002 0.000 0.207 326 L C 2.486 179.264 176.870 -0.154 0.000 1.086 326 L CA 0.373 55.127 54.840 -0.143 0.000 0.760 326 L CB -0.214 41.788 42.059 -0.095 0.000 0.910 326 L HN 0.008 nan 8.230 nan 0.000 0.437 327 M N 0.512 120.166 119.600 0.090 0.000 2.059 327 M HA -0.231 4.250 4.480 0.002 0.000 0.259 327 M C 1.847 178.215 176.300 0.115 0.000 1.072 327 M CA 2.005 57.428 55.300 0.206 0.000 1.117 327 M CB -0.635 32.062 32.600 0.162 0.000 1.320 327 M HN 0.147 nan 8.290 nan 0.000 0.408 328 N N -0.768 117.973 118.700 0.070 0.000 2.091 328 N HA -0.288 4.453 4.740 0.002 0.000 0.193 328 N C 1.794 177.276 175.510 -0.046 0.000 1.021 328 N CA 1.663 54.728 53.050 0.025 0.000 0.862 328 N CB -0.266 38.236 38.487 0.026 0.000 1.018 328 N HN 0.586 nan 8.380 nan 0.000 0.429 329 Q N -0.367 119.395 119.800 -0.064 0.000 2.170 329 Q HA -0.215 4.127 4.340 0.002 0.000 0.203 329 Q C 1.766 177.720 176.000 -0.077 0.000 0.976 329 Q CA 1.144 56.887 55.803 -0.100 0.000 0.858 329 Q CB -0.021 28.633 28.738 -0.139 0.000 0.907 329 Q HN 0.475 nan 8.270 nan 0.000 0.433 330 Y N 0.302 120.467 120.300 -0.224 0.000 2.153 330 Y HA -0.175 4.376 4.550 0.002 0.000 0.289 330 Y C 2.010 177.907 175.900 -0.006 0.000 1.127 330 Y CA 1.305 59.327 58.100 -0.130 0.000 1.131 330 Y CB -0.603 37.785 38.460 -0.119 0.000 0.995 330 Y HN -0.075 nan 8.280 nan 0.000 0.505 331 V N 0.934 120.723 119.914 -0.208 0.000 2.317 331 V HA -0.361 3.760 4.120 0.002 0.000 0.251 331 V C 2.239 178.081 176.094 -0.419 0.000 1.065 331 V CA 2.399 64.494 62.300 -0.341 0.000 1.049 331 V CB -0.784 30.914 31.823 -0.210 0.000 0.651 331 V HN 0.426 nan 8.190 nan 0.000 0.450 332 E N -0.644 119.300 120.200 -0.426 0.000 2.077 332 E HA -0.214 4.137 4.350 0.002 0.000 0.193 332 E C 2.025 178.407 176.600 -0.363 0.000 0.989 332 E CA 1.502 57.484 56.400 -0.697 0.000 0.800 332 E CB -0.256 29.029 29.700 -0.692 0.000 0.746 332 E HN 0.648 nan 8.360 nan 0.000 0.452 333 F N 1.565 121.338 119.950 -0.295 0.000 2.069 333 F HA -0.245 4.283 4.527 0.002 0.000 0.298 333 F C 2.077 177.758 175.800 -0.199 0.000 1.113 333 F CA 1.206 59.102 58.000 -0.173 0.000 1.214 333 F CB -0.608 38.342 39.000 -0.083 0.000 0.978 333 F HN -0.216 nan 8.300 nan 0.000 0.474 334 V N 1.066 120.612 119.914 -0.614 0.000 2.282 334 V HA -0.364 3.758 4.120 0.002 0.000 0.249 334 V C 2.829 178.643 176.094 -0.467 0.000 1.057 334 V CA 2.113 64.026 62.300 -0.645 0.000 1.032 334 V CB -1.849 29.630 31.823 -0.573 0.000 0.645 334 V HN 0.559 nan 8.190 nan 0.000 0.447 335 A N -0.298 122.301 122.820 -0.368 0.000 1.858 335 A HA -0.286 4.035 4.320 0.002 0.000 0.216 335 A C 2.057 179.547 177.584 -0.157 0.000 1.190 335 A CA 2.095 53.995 52.037 -0.229 0.000 0.617 335 A CB -0.837 18.051 19.000 -0.187 0.000 0.827 335 A HN 0.531 nan 8.150 nan 0.000 0.443 336 D N -0.734 119.590 120.400 -0.126 0.000 2.126 336 D HA -0.227 4.414 4.640 0.002 0.000 0.190 336 D C 2.114 178.320 176.300 -0.157 0.000 1.001 336 D CA 1.717 55.694 54.000 -0.039 0.000 0.841 336 D CB -0.249 40.544 40.800 -0.012 0.000 0.949 336 D HN 0.456 nan 8.370 nan 0.000 0.446 337 R N -0.485 119.797 120.500 -0.363 0.000 2.103 337 R HA -0.173 4.168 4.340 0.002 0.000 0.242 337 R C 2.333 178.479 176.300 -0.256 0.000 1.142 337 R CA 1.177 57.056 56.100 -0.368 0.000 0.960 337 R CB -0.462 29.468 30.300 -0.617 0.000 0.858 337 R HN 0.232 nan 8.270 nan 0.000 0.439 338 L N 0.569 121.640 121.223 -0.254 0.000 2.027 338 L HA -0.154 4.188 4.340 0.002 0.000 0.206 338 L C 1.934 178.698 176.870 -0.176 0.000 1.074 338 L CA 1.537 56.223 54.840 -0.257 0.000 0.745 338 L CB -0.582 41.354 42.059 -0.204 0.000 0.898 338 L HN 0.195 nan 8.230 nan 0.000 0.433 339 L N -0.652 120.540 121.223 -0.050 0.000 1.997 339 L HA -0.238 4.104 4.340 0.002 0.000 0.216 339 L C 2.664 179.535 176.870 0.002 0.000 1.074 339 L CA 1.887 56.747 54.840 0.033 0.000 0.763 339 L CB -1.650 40.427 42.059 0.029 0.000 0.890 339 L HN 0.192 nan 8.230 nan 0.000 0.434 340 V N -0.077 119.812 119.914 -0.042 0.000 2.392 340 V HA -0.263 3.858 4.120 0.002 0.000 0.249 340 V C 2.762 178.818 176.094 -0.064 0.000 1.059 340 V CA 1.445 63.723 62.300 -0.036 0.000 1.051 340 V CB -1.321 30.477 31.823 -0.041 0.000 0.658 340 V HN 0.494 nan 8.190 nan 0.000 0.455 341 A N -0.932 121.798 122.820 -0.150 0.000 2.019 341 A HA -0.115 4.207 4.320 0.002 0.000 0.219 341 A C 2.060 179.503 177.584 -0.235 0.000 1.164 341 A CA 1.533 53.433 52.037 -0.229 0.000 0.644 341 A CB -0.648 18.125 19.000 -0.379 0.000 0.805 341 A HN 0.548 nan 8.150 nan 0.000 0.449 342 F N -1.611 118.209 119.950 -0.216 0.000 2.743 342 F HA 0.274 4.802 4.527 0.002 0.000 0.297 342 F C 2.013 177.678 175.800 -0.226 0.000 1.131 342 F CA 0.550 58.317 58.000 -0.388 0.000 1.426 342 F CB 0.535 39.203 39.000 -0.553 0.000 1.116 342 F HN 0.431 nan 8.300 nan 0.000 0.583 343 G N 0.142 108.983 108.800 0.068 0.000 2.307 343 G HA2 -0.248 3.714 3.960 0.002 0.000 0.210 343 G HA3 -0.248 3.714 3.960 0.002 0.000 0.210 343 G C 0.312 175.244 174.900 0.053 0.000 1.005 343 G CA -0.181 44.963 45.100 0.073 0.000 0.634 343 G HN 0.324 nan 8.290 nan 0.000 0.496 344 N N 0.703 119.427 118.700 0.040 0.000 2.240 344 N HA 0.431 5.172 4.740 0.002 0.000 0.250 344 N C -0.057 175.471 175.510 0.030 0.000 1.316 344 N CA 0.597 53.663 53.050 0.028 0.000 0.894 344 N CB 0.116 38.606 38.487 0.005 0.000 1.101 344 N HN 0.357 nan 8.380 nan 0.000 0.491 345 K N 0.522 120.943 120.400 0.034 0.000 2.259 345 K HA 0.320 4.641 4.320 0.002 0.000 0.249 345 K C -1.092 175.542 176.600 0.056 0.000 0.942 345 K CA -0.745 55.565 56.287 0.037 0.000 0.816 345 K CB 0.925 33.445 32.500 0.033 0.000 1.155 345 K HN 0.225 nan 8.250 nan 0.000 0.428 346 K N 1.814 122.245 120.400 0.052 0.000 2.440 346 K HA -0.147 4.174 4.320 0.002 0.000 0.275 346 K C -0.138 176.519 176.600 0.095 0.000 1.082 346 K CA 0.342 56.677 56.287 0.079 0.000 1.135 346 K CB -0.196 32.342 32.500 0.063 0.000 0.864 346 K HN 0.710 nan 8.250 nan 0.000 0.479 347 Y N 3.338 123.621 120.300 -0.029 0.000 2.436 347 Y HA -0.057 4.494 4.550 0.002 0.000 0.288 347 Y C 1.063 176.835 175.900 -0.213 0.000 1.112 347 Y CA 0.985 58.995 58.100 -0.151 0.000 1.220 347 Y CB 0.173 38.490 38.460 -0.239 0.000 1.073 347 Y HN 0.582 nan 8.280 nan 0.000 0.552 348 Y N 0.660 120.979 120.300 0.031 0.000 2.231 348 Y HA 0.045 4.596 4.550 0.002 0.000 0.294 348 Y C 1.452 177.300 175.900 -0.086 0.000 1.120 348 Y CA 1.555 59.611 58.100 -0.073 0.000 1.141 348 Y CB -0.075 38.409 38.460 0.039 0.000 1.022 348 Y HN -0.099 nan 8.280 nan 0.000 0.523 349 K N -0.587 119.888 120.400 0.126 0.000 3.407 349 K HA -0.170 4.151 4.320 0.002 0.000 0.312 349 K C 0.047 176.693 176.600 0.075 0.000 1.302 349 K CA 0.445 56.774 56.287 0.069 0.000 0.931 349 K CB -2.198 30.305 32.500 0.004 0.000 1.257 349 K HN 0.252 nan 8.250 nan 0.000 0.454 350 V N -1.599 118.384 119.914 0.116 0.000 3.546 350 V HA 0.347 4.468 4.120 0.002 0.000 0.296 350 V C 0.574 176.729 176.094 0.101 0.000 1.082 350 V CA -0.188 62.159 62.300 0.079 0.000 1.086 350 V CB 1.211 33.071 31.823 0.061 0.000 1.174 350 V HN 0.209 nan 8.190 nan 0.000 0.464 351 E N -0.089 120.123 120.200 0.021 0.000 2.410 351 E HA 0.311 4.663 4.350 0.002 0.000 0.269 351 E C -1.000 175.420 176.600 -0.300 0.000 0.937 351 E CA -1.144 55.217 56.400 -0.064 0.000 0.793 351 E CB 1.166 30.807 29.700 -0.098 0.000 1.314 351 E HN 0.745 nan 8.360 nan 0.000 0.447 352 N N 3.240 121.501 118.700 -0.732 0.000 2.396 352 N HA -0.013 4.728 4.740 0.002 0.000 0.287 352 N C -1.667 173.511 175.510 -0.555 0.000 1.316 352 N CA -0.891 51.605 53.050 -0.924 0.000 0.972 352 N CB 0.424 38.253 38.487 -1.096 0.000 1.341 352 N HN 0.265 nan 8.380 nan 0.000 0.487 353 P HA 0.035 nan 4.420 nan 0.000 0.242 353 P C -0.796 176.103 177.300 -0.668 0.000 1.197 353 P CA 0.436 63.163 63.100 -0.622 0.000 0.765 353 P CB 0.008 31.263 31.700 -0.741 0.000 0.936 354 F N 1.097 120.741 119.950 -0.510 0.000 2.540 354 F HA 0.221 4.749 4.527 0.002 0.000 0.317 354 F C 1.318 176.711 175.800 -0.677 0.000 1.104 354 F CA -1.900 55.624 58.000 -0.793 0.000 0.913 354 F CB 1.450 39.641 39.000 -1.349 0.000 1.170 354 F HN -0.243 nan 8.300 nan 0.000 0.450 355 D N 1.219 121.408 120.400 -0.352 0.000 2.338 355 D HA -0.100 4.541 4.640 0.002 0.000 0.208 355 D C 1.531 177.748 176.300 -0.137 0.000 0.997 355 D CA 0.623 54.508 54.000 -0.191 0.000 0.880 355 D CB -0.308 40.454 40.800 -0.063 0.000 0.980 355 D HN 0.420 nan 8.370 nan 0.000 0.509 356 F N 0.065 120.029 119.950 0.025 0.000 2.604 356 F HA 0.242 4.771 4.527 0.002 0.000 0.298 356 F C 1.736 177.492 175.800 -0.073 0.000 1.131 356 F CA 0.111 58.119 58.000 0.014 0.000 1.457 356 F CB -0.488 38.545 39.000 0.056 0.000 1.095 356 F HN -0.204 nan 8.300 nan 0.000 0.574 357 M N 1.416 120.903 119.600 -0.188 0.000 2.431 357 M HA 0.086 4.567 4.480 0.002 0.000 0.237 357 M C 1.850 178.076 176.300 -0.124 0.000 1.130 357 M CA 0.192 55.365 55.300 -0.211 0.000 1.002 357 M CB -0.811 31.576 32.600 -0.355 0.000 1.524 357 M HN 0.521 nan 8.290 nan 0.000 0.482 358 E N 0.479 120.623 120.200 -0.092 0.000 2.110 358 E HA -0.136 4.216 4.350 0.002 0.000 0.193 358 E C 0.158 176.754 176.600 -0.008 0.000 0.988 358 E CA 0.557 56.930 56.400 -0.045 0.000 0.804 358 E CB -0.166 29.511 29.700 -0.039 0.000 0.745 358 E HN 0.373 nan 8.360 nan 0.000 0.458 359 N N 0.000 118.697 118.700 -0.004 0.000 1.763 359 N HA 0.000 4.741 4.740 0.002 0.000 0.220 359 N CA 0.000 53.060 53.050 0.017 0.000 0.885 359 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667