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 2p6e_1_D DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNDDT SKFXXXXXXX XKDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.302 176.300 0.004 0.000 2.045 5 D CA 0.000 54.008 54.000 0.013 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 K N 1.556 121.962 120.400 0.010 0.000 2.314 6 K HA 0.384 4.707 4.320 0.005 0.000 0.198 6 K C 1.796 178.402 176.600 0.009 0.000 1.045 6 K CA 0.856 57.146 56.287 0.005 0.000 0.988 6 K CB 0.249 32.755 32.500 0.011 0.000 0.783 6 K HN 0.194 nan 8.250 nan 0.000 0.484 7 A N 2.110 124.951 122.820 0.035 0.000 1.855 7 A HA -0.129 4.194 4.320 0.005 0.000 0.215 7 A C 2.172 179.725 177.584 -0.052 0.000 1.191 7 A CA 1.443 53.528 52.037 0.080 0.000 0.613 7 A CB -0.279 18.801 19.000 0.133 0.000 0.829 7 A HN 0.197 nan 8.150 nan 0.000 0.442 8 K N -0.363 120.010 120.400 -0.044 0.000 2.097 8 K HA -0.083 4.240 4.320 0.005 0.000 0.205 8 K C 2.141 178.660 176.600 -0.134 0.000 1.050 8 K CA 1.334 57.565 56.287 -0.094 0.000 0.938 8 K CB -0.115 32.373 32.500 -0.020 0.000 0.718 8 K HN 0.375 nan 8.250 nan 0.000 0.442 9 K N 0.380 120.726 120.400 -0.090 0.000 2.032 9 K HA -0.156 4.167 4.320 0.005 0.000 0.209 9 K C 1.926 178.450 176.600 -0.126 0.000 1.048 9 K CA 1.191 57.428 56.287 -0.084 0.000 0.927 9 K CB -0.072 32.400 32.500 -0.048 0.000 0.712 9 K HN -0.017 nan 8.250 nan 0.000 0.441 10 L N 1.311 122.447 121.223 -0.145 0.000 2.141 10 L HA -0.124 4.219 4.340 0.005 0.000 0.209 10 L C 2.284 178.947 176.870 -0.345 0.000 1.094 10 L CA 1.565 56.306 54.840 -0.165 0.000 0.763 10 L CB -0.597 41.427 42.059 -0.058 0.000 0.908 10 L HN 0.250 nan 8.230 nan 0.000 0.437 11 E N -0.495 119.316 120.200 -0.649 0.000 2.047 11 E HA -0.225 4.128 4.350 0.005 0.000 0.191 11 E C 1.887 178.253 176.600 -0.391 0.000 0.987 11 E CA 1.065 56.926 56.400 -0.898 0.000 0.799 11 E CB 0.088 29.093 29.700 -1.158 0.000 0.752 11 E HN 0.460 nan 8.360 nan 0.000 0.449 12 N N 0.822 119.368 118.700 -0.256 0.000 2.061 12 N HA -0.173 4.570 4.740 0.005 0.000 0.193 12 N C 1.798 177.233 175.510 -0.126 0.000 1.030 12 N CA 0.821 53.783 53.050 -0.145 0.000 0.856 12 N CB -0.378 38.049 38.487 -0.100 0.000 1.023 12 N HN 0.212 nan 8.380 nan 0.000 0.424 13 L N 0.605 121.750 121.223 -0.130 0.000 2.131 13 L HA -0.090 4.253 4.340 0.005 0.000 0.210 13 L C 2.154 178.959 176.870 -0.107 0.000 1.092 13 L CA 0.950 55.730 54.840 -0.100 0.000 0.759 13 L CB -1.126 40.882 42.059 -0.085 0.000 0.903 13 L HN 0.168 nan 8.230 nan 0.000 0.435 14 L N -0.208 120.935 121.223 -0.134 0.000 2.044 14 L HA -0.161 4.182 4.340 0.005 0.000 0.205 14 L C 2.528 179.322 176.870 -0.128 0.000 1.075 14 L CA 1.654 56.423 54.840 -0.119 0.000 0.747 14 L CB -0.570 41.431 42.059 -0.096 0.000 0.903 14 L HN 0.177 nan 8.230 nan 0.000 0.435 15 K N -0.735 119.595 120.400 -0.116 0.000 2.032 15 K HA -0.178 4.145 4.320 0.005 0.000 0.209 15 K C 2.062 178.609 176.600 -0.090 0.000 1.048 15 K CA 1.569 57.803 56.287 -0.088 0.000 0.927 15 K CB -0.438 32.023 32.500 -0.066 0.000 0.712 15 K HN 0.300 nan 8.250 nan 0.000 0.441 16 L N 0.861 122.035 121.223 -0.082 0.000 2.079 16 L HA -0.204 4.139 4.340 0.005 0.000 0.210 16 L C 2.537 179.358 176.870 -0.081 0.000 1.081 16 L CA 0.592 55.395 54.840 -0.063 0.000 0.752 16 L CB -0.493 41.535 42.059 -0.051 0.000 0.896 16 L HN 0.175 nan 8.230 nan 0.000 0.433 17 L N -0.207 120.943 121.223 -0.121 0.000 2.042 17 L HA -0.246 4.097 4.340 0.005 0.000 0.210 17 L C 2.204 178.898 176.870 -0.294 0.000 1.076 17 L CA 1.848 56.591 54.840 -0.163 0.000 0.749 17 L CB -0.304 41.650 42.059 -0.176 0.000 0.893 17 L HN 0.268 nan 8.230 nan 0.000 0.432 18 Q N -0.620 118.943 119.800 -0.395 0.000 2.280 18 Q HA 0.149 4.492 4.340 0.005 0.000 0.201 18 Q C 0.006 175.920 176.000 -0.143 0.000 0.890 18 Q CA -0.502 54.863 55.803 -0.730 0.000 0.947 18 Q CB 0.339 28.674 28.738 -0.673 0.000 1.081 18 Q HN 0.313 nan 8.270 nan 0.000 0.502 19 L N 3.271 124.478 121.223 -0.027 0.000 2.540 19 L HA -0.030 4.313 4.340 0.005 0.000 0.276 19 L C 0.031 177.004 176.870 0.171 0.000 1.212 19 L CA 0.764 55.646 54.840 0.070 0.000 0.893 19 L CB 0.155 42.237 42.059 0.037 0.000 1.138 19 L HN 0.265 nan 8.230 nan 0.000 0.491 20 N N 2.361 121.165 118.700 0.173 0.000 3.039 20 N HA 0.209 4.952 4.740 0.005 0.000 0.257 20 N C -1.558 174.021 175.510 0.115 0.000 1.497 20 N CA -0.871 52.278 53.050 0.164 0.000 0.861 20 N CB 0.797 39.414 38.487 0.216 0.000 1.479 20 N HN 0.407 nan 8.380 nan 0.000 0.547 21 N N 1.394 120.148 118.700 0.090 0.000 2.448 21 N HA 0.059 4.802 4.740 0.005 0.000 0.250 21 N C -0.975 174.580 175.510 0.076 0.000 1.136 21 N CA -0.080 53.011 53.050 0.069 0.000 0.953 21 N CB 0.081 38.595 38.487 0.044 0.000 1.251 21 N HN 0.502 nan 8.380 nan 0.000 0.502 22 D N 0.993 121.449 120.400 0.093 0.000 2.376 22 D HA 0.004 4.647 4.640 0.005 0.000 0.278 22 D C -0.371 175.995 176.300 0.110 0.000 1.384 22 D CA 0.352 54.422 54.000 0.117 0.000 1.033 22 D CB 0.168 41.046 40.800 0.130 0.000 1.102 22 D HN 0.191 nan 8.370 nan 0.000 0.530 23 D N 1.565 122.026 120.400 0.100 0.000 2.163 23 D HA 0.312 4.955 4.640 0.005 0.000 0.248 23 D C 0.191 176.588 176.300 0.161 0.000 1.035 23 D CA -0.268 53.783 54.000 0.085 0.000 0.872 23 D CB 1.272 42.048 40.800 -0.041 0.000 1.183 23 D HN 0.379 nan 8.370 nan 0.000 0.445 24 T N 0.331 115.053 114.554 0.280 0.000 3.875 24 T HA -0.198 4.156 4.350 0.005 0.000 0.381 24 T C 0.146 175.070 174.700 0.373 0.000 0.760 24 T CA 0.656 63.011 62.100 0.426 0.000 2.040 24 T CB -1.745 67.345 68.868 0.370 0.000 1.778 24 T HN 0.612 nan 8.240 nan 0.000 0.822 25 S N 0.715 116.584 115.700 0.282 0.000 3.391 25 S HA -0.128 4.345 4.470 0.005 0.000 0.458 25 S C -0.207 174.511 174.600 0.198 0.000 0.812 25 S CA 0.692 59.009 58.200 0.194 0.000 1.366 25 S CB -0.347 62.946 63.200 0.155 0.000 0.943 25 S HN 0.618 nan 8.310 nan 0.000 0.680 26 K N 3.427 123.946 120.400 0.199 0.000 2.579 26 K HA 0.461 4.785 4.320 0.005 0.000 0.250 26 K C -0.214 176.528 176.600 0.236 0.000 0.952 26 K CA -0.433 55.982 56.287 0.213 0.000 0.857 26 K CB 1.068 33.685 32.500 0.196 0.000 1.123 26 K HN 0.429 nan 8.250 nan 0.000 0.433 37 D N 0.215 120.671 120.400 0.094 0.000 2.149 37 D HA -0.036 4.608 4.640 0.005 0.000 0.201 37 D C 0.085 176.346 176.300 -0.066 0.000 0.972 37 D CA 1.027 55.056 54.000 0.048 0.000 0.835 37 D CB 0.241 41.118 40.800 0.128 0.000 0.966 37 D HN 0.319 nan 8.370 nan 0.000 0.476 38 H N -0.130 119.033 119.070 0.154 0.000 2.380 38 H HA 0.188 4.747 4.556 0.005 0.000 0.231 38 H C 0.560 176.006 175.328 0.197 0.000 1.415 38 H CA -0.183 55.999 56.048 0.223 0.000 1.433 38 H CB 0.947 30.868 29.762 0.265 0.000 1.544 38 H HN -0.012 nan 8.280 nan 0.000 0.503 39 K N 1.108 121.640 120.400 0.221 0.000 2.097 39 K HA -0.119 4.204 4.320 0.005 0.000 0.205 39 K C 1.512 178.218 176.600 0.177 0.000 1.050 39 K CA 1.040 57.427 56.287 0.167 0.000 0.938 39 K CB 0.198 32.771 32.500 0.122 0.000 0.718 39 K HN 0.245 nan 8.250 nan 0.000 0.442 40 F N -0.655 119.318 119.950 0.038 0.000 2.147 40 F HA -0.023 4.508 4.527 0.005 0.000 0.291 40 F C 1.427 177.188 175.800 -0.064 0.000 1.093 40 F CA 0.991 58.938 58.000 -0.087 0.000 1.263 40 F CB -0.491 38.358 39.000 -0.252 0.000 1.036 40 F HN 0.018 nan 8.300 nan 0.000 0.481 41 W N 0.985 122.227 121.300 -0.097 0.000 2.392 41 W HA -0.030 4.633 4.660 0.005 0.000 0.279 41 W C 2.632 179.037 176.519 -0.190 0.000 1.225 41 W CA 0.981 58.188 57.345 -0.230 0.000 1.233 41 W CB -0.393 29.089 29.460 0.036 0.000 1.122 41 W HN -0.062 nan 8.180 nan 0.000 0.561 42 R N 0.272 120.843 120.500 0.117 0.000 2.139 42 R HA -0.165 4.178 4.340 0.005 0.000 0.243 42 R C 1.782 178.066 176.300 -0.026 0.000 1.145 42 R CA 1.833 57.968 56.100 0.058 0.000 0.976 42 R CB -0.494 29.856 30.300 0.083 0.000 0.866 42 R HN 0.167 nan 8.270 nan 0.000 0.449 43 T N -1.695 112.791 114.554 -0.113 0.000 3.244 43 T HA 0.190 4.543 4.350 0.005 0.000 0.254 43 T C 0.009 174.597 174.700 -0.186 0.000 1.024 43 T CA -0.444 61.576 62.100 -0.133 0.000 0.920 43 T CB 0.393 69.189 68.868 -0.120 0.000 1.042 43 T HN -0.061 nan 8.240 nan 0.000 0.572 44 Q N 2.097 121.791 119.800 -0.177 0.000 2.377 44 Q HA 0.388 4.731 4.340 0.005 0.000 0.271 44 Q C -2.817 173.106 176.000 -0.128 0.000 1.077 44 Q CA -2.589 53.124 55.803 -0.149 0.000 0.820 44 Q CB 2.117 30.782 28.738 -0.121 0.000 1.347 44 Q HN 0.083 nan 8.270 nan 0.000 0.444 45 P HA 0.058 nan 4.420 nan 0.000 0.241 45 P C -0.499 176.613 177.300 -0.314 0.000 1.760 45 P CA 0.100 63.044 63.100 -0.260 0.000 1.081 45 P CB -0.284 31.251 31.700 -0.274 0.000 1.975 46 V N -1.485 118.323 119.914 -0.177 0.000 2.876 46 V HA 0.494 4.617 4.120 0.005 0.000 0.312 46 V C 0.123 176.137 176.094 -0.134 0.000 1.085 46 V CA -1.598 60.622 62.300 -0.134 0.000 0.945 46 V CB 2.439 34.220 31.823 -0.071 0.000 1.017 46 V HN 0.038 nan 8.190 nan 0.000 0.428 47 K N 1.879 122.200 120.400 -0.131 0.000 2.489 47 K HA 0.059 4.382 4.320 0.005 0.000 0.278 47 K C -0.355 176.099 176.600 -0.243 0.000 1.000 47 K CA 0.147 56.343 56.287 -0.152 0.000 1.012 47 K CB 0.517 32.943 32.500 -0.124 0.000 0.903 47 K HN 0.975 nan 8.250 nan 0.000 0.485 48 D N 2.299 122.574 120.400 -0.208 0.000 2.387 48 D HA 0.112 4.755 4.640 0.005 0.000 0.251 48 D C 0.919 177.064 176.300 -0.259 0.000 1.141 48 D CA -0.482 53.359 54.000 -0.265 0.000 0.987 48 D CB 0.527 41.262 40.800 -0.108 0.000 1.116 48 D HN 0.393 nan 8.370 nan 0.000 0.491 49 F N 0.013 119.925 119.950 -0.063 0.000 2.113 49 F HA -0.103 4.427 4.527 0.005 0.000 0.297 49 F C 2.254 178.029 175.800 -0.041 0.000 1.103 49 F CA 1.131 59.100 58.000 -0.052 0.000 1.248 49 F CB -0.194 38.770 39.000 -0.059 0.000 0.999 49 F HN 0.425 nan 8.300 nan 0.000 0.475 50 D N 0.506 120.998 120.400 0.154 0.000 2.219 50 D HA -0.193 4.450 4.640 0.005 0.000 0.205 50 D C 0.672 176.990 176.300 0.029 0.000 0.970 50 D CA 0.431 54.476 54.000 0.075 0.000 0.851 50 D CB -0.930 39.904 40.800 0.057 0.000 0.943 50 D HN 0.388 nan 8.370 nan 0.000 0.488 51 E N 1.335 121.538 120.200 0.006 0.000 2.341 51 E HA 0.011 4.364 4.350 0.005 0.000 0.256 51 E C -0.392 176.195 176.600 -0.023 0.000 1.125 51 E CA -0.366 56.021 56.400 -0.022 0.000 0.939 51 E CB 0.419 30.090 29.700 -0.049 0.000 0.991 51 E HN -0.143 nan 8.360 nan 0.000 0.458 52 K N 3.416 123.804 120.400 -0.020 0.000 2.249 52 K HA 0.155 4.479 4.320 0.005 0.000 0.280 52 K C -1.117 175.462 176.600 -0.035 0.000 1.033 52 K CA -0.539 55.734 56.287 -0.023 0.000 0.946 52 K CB 1.570 34.060 32.500 -0.018 0.000 1.005 52 K HN 0.319 nan 8.250 nan 0.000 0.469 53 V N 6.824 126.714 119.914 -0.040 0.000 2.406 53 V HA 0.186 4.309 4.120 0.005 0.000 0.272 53 V C 0.768 176.833 176.094 -0.049 0.000 1.043 53 V CA -0.128 62.140 62.300 -0.054 0.000 0.915 53 V CB 1.092 32.877 31.823 -0.063 0.000 0.988 53 V HN 0.701 nan 8.190 nan 0.000 0.466 54 V N 3.116 122.998 119.914 -0.053 0.000 2.446 54 V HA 0.384 4.508 4.120 0.005 0.000 0.244 54 V C 0.825 176.888 176.094 -0.052 0.000 1.039 54 V CA 0.813 63.085 62.300 -0.046 0.000 1.045 54 V CB -0.507 31.290 31.823 -0.043 0.000 0.681 54 V HN 0.877 nan 8.190 nan 0.000 0.459 55 E N -0.276 119.881 120.200 -0.071 0.000 2.304 55 E HA 0.364 4.717 4.350 0.005 0.000 0.277 55 E C -1.143 175.377 176.600 -0.133 0.000 0.898 55 E CA -0.533 55.819 56.400 -0.081 0.000 0.764 55 E CB 2.236 31.894 29.700 -0.070 0.000 1.216 55 E HN 0.546 nan 8.360 nan 0.000 0.419 56 E N 1.016 121.134 120.200 -0.138 0.000 2.366 56 E HA 0.564 4.917 4.350 0.005 0.000 0.266 56 E C 0.097 176.450 176.600 -0.411 0.000 1.051 56 E CA -0.102 56.140 56.400 -0.264 0.000 0.884 56 E CB 1.434 31.079 29.700 -0.091 0.000 1.006 56 E HN 0.684 nan 8.360 nan 0.000 0.417 57 G N 2.187 110.415 108.800 -0.954 0.000 2.359 57 G HA2 0.044 4.007 3.960 0.005 0.000 0.293 57 G HA3 0.044 4.007 3.960 0.005 0.000 0.293 57 G C -3.043 171.425 174.900 -0.720 0.000 1.300 57 G CA -1.213 43.425 45.100 -0.771 0.000 0.888 57 G HN 0.281 nan 8.290 nan 0.000 0.541 58 P HA 0.238 nan 4.420 nan 0.000 0.269 58 P C 0.849 178.100 177.300 -0.082 0.000 1.211 58 P CA -0.204 62.888 63.100 -0.013 0.000 0.781 58 P CB 0.519 32.296 31.700 0.127 0.000 0.877 59 I N -0.862 119.692 120.570 -0.027 0.000 2.685 59 I HA 0.099 4.272 4.170 0.005 0.000 0.251 59 I C 0.560 176.649 176.117 -0.047 0.000 1.102 59 I CA 0.927 62.190 61.300 -0.063 0.000 1.442 59 I CB -1.044 36.907 38.000 -0.081 0.000 1.194 59 I HN 0.233 nan 8.210 nan 0.000 0.448 60 D N 3.060 123.446 120.400 -0.023 0.000 2.414 60 D HA 0.023 4.666 4.640 0.005 0.000 0.242 60 D C 0.534 176.797 176.300 -0.061 0.000 1.129 60 D CA 0.142 54.121 54.000 -0.036 0.000 0.885 60 D CB 0.808 41.599 40.800 -0.015 0.000 1.198 60 D HN -0.045 nan 8.370 nan 0.000 0.437 61 K N 3.153 123.509 120.400 -0.074 0.000 2.436 61 K HA 0.067 4.390 4.320 0.005 0.000 0.282 61 K C -2.260 174.248 176.600 -0.153 0.000 1.044 61 K CA -1.111 55.121 56.287 -0.092 0.000 1.028 61 K CB 0.177 32.632 32.500 -0.076 0.000 0.919 61 K HN 0.155 nan 8.250 nan 0.000 0.474 62 P HA -0.113 nan 4.420 nan 0.000 0.261 62 P C -0.775 176.312 177.300 -0.356 0.000 1.158 62 P CA 0.831 63.761 63.100 -0.283 0.000 0.758 62 P CB 0.361 31.949 31.700 -0.186 0.000 0.763 63 K N 0.873 120.882 120.400 -0.651 0.000 2.349 63 K HA 0.734 5.057 4.320 0.005 0.000 0.243 63 K C -0.188 176.074 176.600 -0.565 0.000 1.058 63 K CA -0.751 55.179 56.287 -0.595 0.000 0.871 63 K CB 1.895 34.026 32.500 -0.615 0.000 1.337 63 K HN 0.461 nan 8.250 nan 0.000 0.469 64 T N -2.727 111.735 114.554 -0.153 0.000 2.903 64 T HA 0.289 4.642 4.350 0.005 0.000 0.299 64 T C -2.493 172.414 174.700 0.346 0.000 1.093 64 T CA -2.029 60.159 62.100 0.146 0.000 1.002 64 T CB 1.721 70.630 68.868 0.068 0.000 1.127 64 T HN 0.149 nan 8.240 nan 0.000 0.488 65 P HA -0.149 nan 4.420 nan 0.000 0.220 65 P C 1.171 178.555 177.300 0.139 0.000 1.142 65 P CA 1.064 64.298 63.100 0.224 0.000 0.801 65 P CB 0.120 31.895 31.700 0.126 0.000 0.764 66 E N -0.668 119.604 120.200 0.119 0.000 2.112 66 E HA -0.092 4.261 4.350 0.005 0.000 0.190 66 E C 1.329 177.969 176.600 0.067 0.000 0.979 66 E CA 0.896 57.339 56.400 0.071 0.000 0.814 66 E CB -0.983 28.747 29.700 0.050 0.000 0.762 66 E HN 0.418 nan 8.360 nan 0.000 0.460 67 D N 0.534 120.984 120.400 0.083 0.000 2.378 67 D HA -0.021 4.622 4.640 0.005 0.000 0.227 67 D C 0.110 176.461 176.300 0.085 0.000 1.012 67 D CA 0.416 54.457 54.000 0.068 0.000 0.905 67 D CB 0.259 41.089 40.800 0.050 0.000 0.895 67 D HN 0.133 nan 8.370 nan 0.000 0.532 68 I N 0.444 121.077 120.570 0.105 0.000 2.378 68 I HA 0.014 4.188 4.170 0.005 0.000 0.291 68 I C 0.423 176.564 176.117 0.039 0.000 0.992 68 I CA -0.415 60.937 61.300 0.086 0.000 1.154 68 I CB 1.934 40.004 38.000 0.116 0.000 1.315 68 I HN -0.310 nan 8.210 nan 0.000 0.448 69 S N 3.148 118.860 115.700 0.020 0.000 2.568 69 S HA 0.004 4.477 4.470 0.005 0.000 0.282 69 S C 0.804 175.393 174.600 -0.018 0.000 1.338 69 S CA 0.048 58.249 58.200 0.002 0.000 1.045 69 S CB 0.398 63.597 63.200 -0.001 0.000 0.873 69 S HN 0.716 nan 8.310 nan 0.000 0.516 70 D N 1.018 121.407 120.400 -0.018 0.000 2.367 70 D HA 0.099 4.743 4.640 0.005 0.000 0.207 70 D C 0.306 176.581 176.300 -0.043 0.000 1.034 70 D CA 0.164 54.145 54.000 -0.032 0.000 0.861 70 D CB 0.145 40.932 40.800 -0.021 0.000 0.943 70 D HN 0.616 nan 8.370 nan 0.000 0.515 71 K N 1.201 121.581 120.400 -0.033 0.000 2.312 71 K HA 0.307 4.631 4.320 0.005 0.000 0.287 71 K C -2.662 173.899 176.600 -0.064 0.000 1.062 71 K CA -1.645 54.624 56.287 -0.030 0.000 0.934 71 K CB 1.001 33.500 32.500 -0.002 0.000 1.027 71 K HN -0.194 nan 8.250 nan 0.000 0.478 72 P HA -0.078 nan 4.420 nan 0.000 0.265 72 P C -0.400 176.863 177.300 -0.061 0.000 1.187 72 P CA -0.092 62.873 63.100 -0.225 0.000 0.766 72 P CB 0.328 31.873 31.700 -0.258 0.000 0.820 73 L N 6.186 127.357 121.223 -0.086 0.000 2.483 73 L HA 0.115 4.458 4.340 0.005 0.000 0.275 73 L C -1.774 175.310 176.870 0.356 0.000 1.220 73 L CA -0.897 54.013 54.840 0.118 0.000 0.833 73 L CB -0.559 41.562 42.059 0.102 0.000 1.102 73 L HN 0.332 nan 8.230 nan 0.000 0.490 74 P HA 0.128 nan 4.420 nan 0.000 0.269 74 P C -0.613 176.780 177.300 0.155 0.000 1.263 74 P CA -0.015 63.198 63.100 0.189 0.000 0.813 74 P CB 0.252 32.014 31.700 0.104 0.000 0.868 75 L N 3.041 124.318 121.223 0.090 0.000 2.479 75 L HA 0.307 4.650 4.340 0.005 0.000 0.248 75 L C 1.485 178.347 176.870 -0.013 0.000 1.205 75 L CA -0.507 54.263 54.840 -0.116 0.000 0.817 75 L CB -0.076 41.753 42.059 -0.384 0.000 1.162 75 L HN 0.238 nan 8.230 nan 0.000 0.486 76 L N -1.990 119.242 121.223 0.014 0.000 2.836 76 L HA 0.486 4.829 4.340 0.005 0.000 0.216 76 L C 1.602 178.582 176.870 0.183 0.000 1.861 76 L CA -0.445 54.449 54.840 0.090 0.000 2.145 76 L CB -0.352 41.746 42.059 0.066 0.000 2.671 76 L HN 0.760 nan 8.230 nan 0.000 0.594 77 S N 0.757 116.553 115.700 0.160 0.000 2.418 77 S HA -0.330 4.143 4.470 0.005 0.000 0.377 77 S C 1.329 175.893 174.600 -0.059 0.000 1.036 77 S CA 1.631 59.850 58.200 0.033 0.000 2.111 77 S CB -1.641 61.555 63.200 -0.007 0.000 1.602 77 S HN 0.950 nan 8.310 nan 0.000 0.453 78 S N 0.634 116.166 115.700 -0.279 0.000 2.489 78 S HA 0.665 5.139 4.470 0.005 0.000 0.237 78 S C -0.226 174.054 174.600 -0.534 0.000 1.220 78 S CA -0.899 57.086 58.200 -0.359 0.000 1.231 78 S CB -0.466 nan 63.200 nan 0.000 0.900 78 S HN 0.371 nan 8.310 nan 0.000 0.492 79 F N 1.275 121.147 119.950 -0.130 0.000 2.523 79 F HA 0.637 5.167 4.527 0.005 0.000 0.329 79 F C 0.430 176.108 175.800 -0.203 0.000 1.061 79 F CA -0.731 57.158 58.000 -0.184 0.000 0.967 79 F CB 1.604 40.452 39.000 -0.254 0.000 1.218 79 F HN 0.374 nan 8.300 nan 0.000 0.480 80 E N 0.400 120.590 120.200 -0.016 0.000 2.366 80 E HA 0.318 4.671 4.350 0.005 0.000 0.278 80 E C -1.888 174.648 176.600 -0.106 0.000 0.923 80 E CA -1.012 55.346 56.400 -0.070 0.000 0.761 80 E CB 1.423 31.132 29.700 0.014 0.000 1.231 80 E HN 0.541 nan 8.360 nan 0.000 0.443 81 W N 1.218 122.548 121.300 0.051 0.000 2.049 81 W HA 0.423 5.086 4.660 0.005 0.000 0.356 81 W C 0.313 176.857 176.519 0.042 0.000 1.323 81 W CA 0.141 57.508 57.345 0.036 0.000 1.336 81 W CB 0.856 30.326 29.460 0.018 0.000 1.176 81 W HN 0.764 nan 8.180 nan 0.000 0.623 82 C N -1.091 118.412 119.300 0.339 0.000 3.247 82 C HA 0.615 5.079 4.460 0.005 0.000 0.375 82 C C -0.348 174.762 174.990 0.200 0.000 1.102 82 C CA -1.154 57.990 59.018 0.209 0.000 1.227 82 C CB 0.533 28.362 27.740 0.149 0.000 1.586 82 C HN 0.547 nan 8.230 nan 0.000 0.544 83 S N 1.883 117.676 115.700 0.154 0.000 2.617 83 S HA 0.722 5.195 4.470 0.005 0.000 0.269 83 S C -0.122 174.584 174.600 0.178 0.000 1.292 83 S CA -0.382 57.914 58.200 0.160 0.000 1.010 83 S CB 0.508 63.777 63.200 0.114 0.000 0.944 83 S HN 0.679 nan 8.310 nan 0.000 0.536 84 I N 2.751 123.465 120.570 0.239 0.000 2.382 84 I HA 0.236 4.409 4.170 0.005 0.000 0.285 84 I C -0.261 176.001 176.117 0.242 0.000 1.007 84 I CA -0.753 60.669 61.300 0.204 0.000 1.142 84 I CB 1.216 39.340 38.000 0.207 0.000 1.289 84 I HN 0.524 nan 8.210 nan 0.000 0.453 85 D N 6.278 126.783 120.400 0.175 0.000 2.352 85 D HA 0.166 4.809 4.640 0.005 0.000 0.245 85 D C 1.188 177.557 176.300 0.115 0.000 1.224 85 D CA -0.169 53.962 54.000 0.218 0.000 0.879 85 D CB 1.326 42.222 40.800 0.160 0.000 1.057 85 D HN 0.287 nan 8.370 nan 0.000 0.491 86 V N 4.004 123.954 119.914 0.060 0.000 2.250 86 V HA -0.283 3.840 4.120 0.005 0.000 0.250 86 V C 1.733 177.810 176.094 -0.029 0.000 1.060 86 V CA 1.968 64.191 62.300 -0.128 0.000 1.030 86 V CB -0.391 31.177 31.823 -0.424 0.000 0.643 86 V HN 0.631 nan 8.190 nan 0.000 0.445 87 D N -0.027 120.409 120.400 0.060 0.000 2.351 87 D HA -0.116 4.527 4.640 0.005 0.000 0.216 87 D C 1.185 177.523 176.300 0.063 0.000 0.968 87 D CA 0.527 54.575 54.000 0.081 0.000 0.899 87 D CB -0.386 40.498 40.800 0.140 0.000 0.907 87 D HN 0.528 nan 8.370 nan 0.000 0.514 88 N N 1.825 120.557 118.700 0.054 0.000 2.663 88 N HA -0.041 4.702 4.740 0.005 0.000 0.250 88 N C 1.153 176.667 175.510 0.006 0.000 1.129 88 N CA -0.232 52.837 53.050 0.033 0.000 0.995 88 N CB 0.416 38.924 38.487 0.035 0.000 1.324 88 N HN -0.103 nan 8.380 nan 0.000 0.512 89 K N 1.620 122.030 120.400 0.017 0.000 2.117 89 K HA -0.250 4.073 4.320 0.005 0.000 0.215 89 K C 1.514 178.097 176.600 -0.029 0.000 1.053 89 K CA 1.478 57.774 56.287 0.015 0.000 0.935 89 K CB 0.048 32.569 32.500 0.035 0.000 0.719 89 K HN 0.499 nan 8.250 nan 0.000 0.460 90 K N 1.141 121.523 120.400 -0.030 0.000 2.057 90 K HA -0.135 4.188 4.320 0.005 0.000 0.206 90 K C 2.180 178.721 176.600 -0.099 0.000 1.050 90 K CA 1.335 57.590 56.287 -0.054 0.000 0.935 90 K CB -0.018 32.465 32.500 -0.028 0.000 0.715 90 K HN 0.299 nan 8.250 nan 0.000 0.439 91 Q N 0.131 119.883 119.800 -0.081 0.000 2.083 91 Q HA -0.116 4.227 4.340 0.005 0.000 0.198 91 Q C 2.095 177.980 176.000 -0.192 0.000 0.969 91 Q CA 0.945 56.689 55.803 -0.100 0.000 0.838 91 Q CB -0.054 28.660 28.738 -0.039 0.000 0.900 91 Q HN 0.115 nan 8.270 nan 0.000 0.436 92 L N 1.168 122.276 121.223 -0.192 0.000 2.046 92 L HA -0.209 4.134 4.340 0.005 0.000 0.208 92 L C 2.188 178.739 176.870 -0.533 0.000 1.077 92 L CA 1.908 56.585 54.840 -0.272 0.000 0.747 92 L CB -0.390 41.603 42.059 -0.110 0.000 0.896 92 L HN 0.220 nan 8.230 nan 0.000 0.432 93 E N -0.769 119.072 120.200 -0.600 0.000 2.085 93 E HA -0.291 4.062 4.350 0.005 0.000 0.194 93 E C 1.730 177.791 176.600 -0.898 0.000 0.994 93 E CA 1.551 57.254 56.400 -1.162 0.000 0.801 93 E CB -0.097 29.297 29.700 -0.510 0.000 0.743 93 E HN 0.541 nan 8.360 nan 0.000 0.453 94 D N -0.110 120.009 120.400 -0.468 0.000 2.133 94 D HA -0.167 4.476 4.640 0.005 0.000 0.195 94 D C 1.962 178.065 176.300 -0.329 0.000 0.997 94 D CA 1.141 54.961 54.000 -0.301 0.000 0.840 94 D CB -0.176 40.514 40.800 -0.185 0.000 0.947 94 D HN 0.105 nan 8.370 nan 0.000 0.452 95 V N 1.070 120.701 119.914 -0.471 0.000 2.244 95 V HA -0.228 3.896 4.120 0.005 0.000 0.244 95 V C 2.232 178.117 176.094 -0.349 0.000 1.042 95 V CA 1.817 63.770 62.300 -0.578 0.000 1.006 95 V CB -0.743 30.455 31.823 -1.040 0.000 0.641 95 V HN 0.226 nan 8.190 nan 0.000 0.446 96 F N -0.266 119.600 119.950 -0.139 0.000 2.604 96 F HA 0.054 4.587 4.527 0.010 0.000 0.298 96 F C 1.897 177.768 175.800 0.119 0.000 1.131 96 F CA 0.399 58.483 58.000 0.139 0.000 1.457 96 F CB -1.666 37.545 39.000 0.352 0.000 1.095 96 F HN -0.037 nan 8.300 nan 0.000 0.574 97 V N 0.898 120.872 119.914 0.100 0.000 2.283 97 V HA -0.231 3.892 4.120 0.005 0.000 0.243 97 V C 2.530 178.702 176.094 0.130 0.000 1.039 97 V CA 1.733 64.117 62.300 0.141 0.000 1.016 97 V CB -0.678 31.148 31.823 0.005 0.000 0.650 97 V HN 0.476 nan 8.190 nan 0.000 0.449 98 L N -0.334 120.925 121.223 0.061 0.000 2.042 98 L HA -0.164 4.179 4.340 0.005 0.000 0.210 98 L C 2.177 179.137 176.870 0.151 0.000 1.076 98 L CA 2.000 56.898 54.840 0.097 0.000 0.749 98 L CB -0.468 41.625 42.059 0.057 0.000 0.893 98 L HN 0.188 nan 8.230 nan 0.000 0.432 99 L N -0.791 120.537 121.223 0.176 0.000 2.023 99 L HA -0.159 4.184 4.340 0.005 0.000 0.205 99 L C 2.325 179.401 176.870 0.344 0.000 1.073 99 L CA 1.309 56.320 54.840 0.286 0.000 0.745 99 L CB -1.129 41.041 42.059 0.185 0.000 0.900 99 L HN 0.323 nan 8.230 nan 0.000 0.435 100 N N 0.470 119.380 118.700 0.350 0.000 2.192 100 N HA -0.207 4.536 4.740 0.005 0.000 0.188 100 N C 1.665 177.289 175.510 0.190 0.000 1.013 100 N CA 1.343 54.565 53.050 0.286 0.000 0.863 100 N CB -0.150 38.493 38.487 0.260 0.000 0.990 100 N HN 0.481 nan 8.380 nan 0.000 0.430 101 E N -0.425 119.867 120.200 0.152 0.000 2.318 101 E HA 0.120 4.473 4.350 0.005 0.000 0.193 101 E C 0.758 177.374 176.600 0.028 0.000 0.998 101 E CA 0.338 56.781 56.400 0.072 0.000 0.859 101 E CB 0.207 29.941 29.700 0.056 0.000 0.812 101 E HN 0.415 nan 8.360 nan 0.000 0.492 102 N N -0.759 117.985 118.700 0.075 0.000 2.193 102 N HA -0.021 4.722 4.740 0.005 0.000 0.210 102 N C 0.758 176.325 175.510 0.096 0.000 1.215 102 N CA 0.052 53.116 53.050 0.024 0.000 0.901 102 N CB 0.347 38.819 38.487 -0.025 0.000 1.060 102 N HN 0.083 nan 8.380 nan 0.000 0.508 103 Y N 1.830 122.163 120.300 0.054 0.000 2.583 103 Y HA 0.121 4.674 4.550 0.005 0.000 0.293 103 Y C 0.567 176.504 175.900 0.062 0.000 1.157 103 Y CA 0.378 58.503 58.100 0.042 0.000 1.315 103 Y CB 0.419 38.886 38.460 0.012 0.000 1.021 103 Y HN -0.238 nan 8.280 nan 0.000 0.536 104 V N 0.438 120.436 119.914 0.140 0.000 2.378 104 V HA 0.233 4.356 4.120 0.005 0.000 0.288 104 V C 0.779 176.836 176.094 -0.062 0.000 1.016 104 V CA -0.453 61.877 62.300 0.050 0.000 0.840 104 V CB 1.649 33.399 31.823 -0.122 0.000 0.994 104 V HN 0.207 nan 8.190 nan 0.000 0.431 105 E N 4.001 124.181 120.200 -0.034 0.000 2.033 105 E HA -0.169 4.184 4.350 0.005 0.000 0.199 105 E C 0.798 177.358 176.600 -0.067 0.000 1.011 105 E CA 1.884 58.262 56.400 -0.036 0.000 0.815 105 E CB 0.068 29.783 29.700 0.026 0.000 0.755 105 E HN 0.855 nan 8.360 nan 0.000 0.451 106 D N -0.862 119.485 120.400 -0.089 0.000 2.277 106 D HA 0.094 4.737 4.640 0.005 0.000 0.249 106 D C 0.496 176.696 176.300 -0.167 0.000 1.134 106 D CA 0.050 53.989 54.000 -0.102 0.000 0.863 106 D CB 0.715 41.469 40.800 -0.077 0.000 1.143 106 D HN 0.061 nan 8.370 nan 0.000 0.458 107 R N 2.072 122.498 120.500 -0.123 0.000 2.161 107 R HA -0.009 4.334 4.340 0.005 0.000 0.213 107 R C 0.447 176.676 176.300 -0.118 0.000 1.055 107 R CA 0.420 56.442 56.100 -0.130 0.000 0.996 107 R CB 0.434 30.681 30.300 -0.089 0.000 0.901 107 R HN 0.449 nan 8.270 nan 0.000 0.456 108 D N 0.631 120.978 120.400 -0.087 0.000 2.349 108 D HA 0.009 4.652 4.640 0.005 0.000 0.224 108 D C 1.291 177.555 176.300 -0.059 0.000 1.029 108 D CA 0.253 54.217 54.000 -0.060 0.000 0.879 108 D CB 0.343 41.122 40.800 -0.036 0.000 0.906 108 D HN 0.162 nan 8.370 nan 0.000 0.528 109 A N 0.369 123.121 122.820 -0.113 0.000 2.125 109 A HA 0.135 4.459 4.320 0.005 0.000 0.219 109 A C 2.016 179.628 177.584 0.046 0.000 1.156 109 A CA 1.491 53.483 52.037 -0.075 0.000 0.671 109 A CB -0.388 18.450 19.000 -0.270 0.000 0.794 109 A HN 0.306 nan 8.150 nan 0.000 0.459 110 G N -2.350 106.442 108.800 -0.015 0.000 2.179 110 G HA2 -0.248 3.716 3.960 0.005 0.000 0.260 110 G HA3 -0.248 3.716 3.960 0.005 0.000 0.260 110 G C 0.100 175.095 174.900 0.158 0.000 0.977 110 G CA 0.566 45.709 45.100 0.072 0.000 0.641 110 G HN 1.616 nan 8.290 nan 0.000 0.533 111 F N -0.855 119.059 119.950 -0.060 0.000 2.599 111 F HA 0.922 5.452 4.527 0.004 0.000 0.311 111 F C -0.392 175.268 175.800 -0.233 0.000 1.076 111 F CA -1.831 56.085 58.000 -0.141 0.000 0.937 111 F CB 1.311 40.239 39.000 -0.121 0.000 1.282 111 F HN 0.091 nan 8.300 nan 0.000 0.460 112 R N 1.733 122.097 120.500 -0.227 0.000 2.771 112 R HA 0.430 4.773 4.340 0.005 0.000 0.274 112 R C -1.702 174.517 176.300 -0.135 0.000 0.987 112 R CA -0.952 55.016 56.100 -0.220 0.000 0.908 112 R CB 2.268 32.533 30.300 -0.059 0.000 1.213 112 R HN 0.659 nan 8.270 nan 0.000 0.468 113 F N 1.232 121.129 119.950 -0.089 0.000 2.506 113 F HA 0.068 4.600 4.527 0.008 0.000 0.351 113 F C 1.367 177.128 175.800 -0.066 0.000 1.136 113 F CA 0.658 58.679 58.000 0.035 0.000 1.298 113 F CB 0.437 39.365 39.000 -0.120 0.000 1.145 113 F HN 0.320 nan 8.300 nan 0.000 0.593 114 N N 3.266 121.964 118.700 -0.002 0.000 2.841 114 N HA 0.123 4.866 4.740 0.005 0.000 0.257 114 N C -1.598 173.757 175.510 -0.258 0.000 1.396 114 N CA -0.327 52.669 53.050 -0.090 0.000 0.823 114 N CB 0.232 38.686 38.487 -0.054 0.000 1.162 114 N HN 0.515 nan 8.380 nan 0.000 0.503 115 Y N 1.557 121.769 120.300 -0.146 0.000 2.531 115 Y HA 0.030 4.585 4.550 0.008 0.000 0.347 115 Y C 1.512 177.117 175.900 -0.492 0.000 1.024 115 Y CA -0.280 57.579 58.100 -0.402 0.000 1.306 115 Y CB 0.516 38.764 38.460 -0.354 0.000 1.149 115 Y HN 0.241 nan 8.280 nan 0.000 0.527 116 T N -0.800 113.569 114.554 -0.308 0.000 2.918 116 T HA 0.196 4.549 4.350 0.005 0.000 0.283 116 T C 1.096 175.645 174.700 -0.250 0.000 1.001 116 T CA -0.982 60.862 62.100 -0.427 0.000 1.041 116 T CB 1.441 70.187 68.868 -0.203 0.000 1.028 116 T HN 0.751 nan 8.240 nan 0.000 0.511 117 K N 0.773 121.036 120.400 -0.229 0.000 2.103 117 K HA -0.202 4.122 4.320 0.005 0.000 0.207 117 K C 1.603 178.300 176.600 0.163 0.000 1.048 117 K CA 1.610 58.025 56.287 0.213 0.000 0.930 117 K CB -0.331 32.361 32.500 0.321 0.000 0.716 117 K HN 0.586 nan 8.250 nan 0.000 0.444 118 E N 0.791 121.041 120.200 0.083 0.000 2.058 118 E HA -0.173 4.180 4.350 0.005 0.000 0.194 118 E C 1.676 178.355 176.600 0.132 0.000 0.997 118 E CA 1.558 58.007 56.400 0.082 0.000 0.801 118 E CB -0.421 29.302 29.700 0.038 0.000 0.746 118 E HN 0.418 nan 8.360 nan 0.000 0.450 119 F N -0.070 119.872 119.950 -0.013 0.000 2.046 119 F HA -0.179 4.351 4.527 0.005 0.000 0.297 119 F C 1.887 177.745 175.800 0.096 0.000 1.123 119 F CA 1.557 59.567 58.000 0.016 0.000 1.199 119 F CB -0.383 38.544 39.000 -0.122 0.000 0.972 119 F HN 0.010 nan 8.300 nan 0.000 0.474 120 F N 0.199 120.255 119.950 0.176 0.000 2.269 120 F HA -0.199 4.333 4.527 0.008 0.000 0.301 120 F C 2.210 177.918 175.800 -0.154 0.000 1.082 120 F CA 0.962 58.910 58.000 -0.085 0.000 1.360 120 F CB -0.584 38.357 39.000 -0.098 0.000 1.041 120 F HN 0.080 nan 8.300 nan 0.000 0.512 121 N N -0.320 118.453 118.700 0.122 0.000 2.120 121 N HA -0.255 4.488 4.740 0.005 0.000 0.188 121 N C 1.518 177.058 175.510 0.049 0.000 1.024 121 N CA 1.509 54.583 53.050 0.039 0.000 0.852 121 N CB -0.408 38.124 38.487 0.075 0.000 1.003 121 N HN 0.426 nan 8.380 nan 0.000 0.424 122 W N 0.638 121.851 121.300 -0.145 0.000 2.453 122 W HA 0.196 4.862 4.660 0.011 0.000 0.289 122 W C 2.003 178.462 176.519 -0.099 0.000 1.215 122 W CA 1.481 58.717 57.345 -0.182 0.000 1.297 122 W CB -0.440 28.841 29.460 -0.298 0.000 1.113 122 W HN 0.067 nan 8.180 nan 0.000 0.551 123 A N 0.295 122.887 122.820 -0.380 0.000 1.878 123 A HA 0.021 4.344 4.320 0.005 0.000 0.213 123 A C 1.966 179.406 177.584 -0.239 0.000 1.192 123 A CA 1.350 53.039 52.037 -0.580 0.000 0.619 123 A CB -0.856 17.881 19.000 -0.437 0.000 0.837 123 A HN 0.313 nan 8.150 nan 0.000 0.446 124 L N -0.835 120.275 121.223 -0.188 0.000 2.554 124 L HA 0.066 4.409 4.340 0.005 0.000 0.226 124 L C 0.819 177.419 176.870 -0.450 0.000 1.137 124 L CA 0.562 55.255 54.840 -0.246 0.000 0.863 124 L CB -0.059 41.657 42.059 -0.573 0.000 0.985 124 L HN 0.203 nan 8.230 nan 0.000 0.451 125 K N 0.144 120.221 120.400 -0.539 0.000 2.981 125 K HA 0.187 4.510 4.320 0.005 0.000 0.213 125 K C 0.264 176.520 176.600 -0.574 0.000 1.154 125 K CA -0.107 55.647 56.287 -0.888 0.000 1.111 125 K CB 0.923 33.068 32.500 -0.593 0.000 0.975 125 K HN -0.049 nan 8.250 nan 0.000 0.462 126 S N 2.192 117.629 115.700 -0.438 0.000 2.576 126 S HA 0.180 4.654 4.470 0.005 0.000 0.276 126 S C -2.410 172.119 174.600 -0.119 0.000 1.339 126 S CA -1.203 56.674 58.200 -0.538 0.000 1.039 126 S CB 0.434 63.516 63.200 -0.197 0.000 0.902 126 S HN 0.057 nan 8.310 nan 0.000 0.516 127 P HA 0.103 nan 4.420 nan 0.000 0.257 127 P C 0.663 177.976 177.300 0.021 0.000 1.162 127 P CA 1.415 64.511 63.100 -0.006 0.000 0.762 127 P CB 0.011 31.716 31.700 0.007 0.000 0.753 128 G N 2.310 111.094 108.800 -0.025 0.000 2.176 128 G HA2 -0.161 3.802 3.960 0.005 0.000 0.232 128 G HA3 -0.161 3.802 3.960 0.005 0.000 0.232 128 G C -0.030 174.791 174.900 -0.132 0.000 0.986 128 G CA -0.281 44.760 45.100 -0.097 0.000 0.643 128 G HN 0.655 nan 8.290 nan 0.000 0.522 129 W N 1.135 122.353 121.300 -0.136 0.000 2.181 129 W HA 0.716 5.380 4.660 0.008 0.000 0.335 129 W C -0.405 175.962 176.519 -0.253 0.000 1.310 129 W CA -0.391 56.873 57.345 -0.135 0.000 1.226 129 W CB 0.584 30.036 29.460 -0.014 0.000 1.155 129 W HN -0.033 nan 8.180 nan 0.000 0.565 130 K N 4.003 124.199 120.400 -0.340 0.000 2.376 130 K HA 0.126 4.449 4.320 0.005 0.000 0.257 130 K C 1.085 177.546 176.600 -0.233 0.000 0.939 130 K CA -0.618 55.310 56.287 -0.597 0.000 0.809 130 K CB 2.334 34.252 32.500 -0.971 0.000 1.121 130 K HN 0.486 nan 8.250 nan 0.000 0.425 131 K N 0.888 121.205 120.400 -0.137 0.000 2.077 131 K HA -0.214 4.109 4.320 0.005 0.000 0.213 131 K C 0.578 177.238 176.600 0.101 0.000 1.051 131 K CA 1.972 58.388 56.287 0.214 0.000 0.929 131 K CB 0.084 32.665 32.500 0.135 0.000 0.715 131 K HN 0.445 nan 8.250 nan 0.000 0.451 132 D N -0.832 119.542 120.400 -0.045 0.000 2.378 132 D HA -0.129 4.514 4.640 0.005 0.000 0.222 132 D C 1.085 177.482 176.300 0.162 0.000 0.980 132 D CA 0.696 54.701 54.000 0.009 0.000 0.907 132 D CB -0.061 40.695 40.800 -0.074 0.000 0.899 132 D HN 0.334 nan 8.370 nan 0.000 0.527 133 W N 0.249 121.443 121.300 -0.176 0.000 2.996 133 W HA 0.078 4.741 4.660 0.005 0.000 0.270 133 W C 0.482 176.873 176.519 -0.213 0.000 1.280 133 W CA -0.107 57.103 57.345 -0.226 0.000 1.549 133 W CB -0.301 29.007 29.460 -0.254 0.000 1.079 133 W HN 0.037 nan 8.180 nan 0.000 0.629 134 H N 1.626 120.842 119.070 0.244 0.000 2.923 134 H HA 0.115 4.674 4.556 0.006 0.000 0.251 134 H C 0.887 176.263 175.328 0.081 0.000 1.741 134 H CA -0.025 56.103 56.048 0.134 0.000 1.387 134 H CB -0.637 29.305 29.762 0.299 0.000 1.740 134 H HN -0.211 nan 8.280 nan 0.000 0.544 135 I N 0.590 121.156 120.570 -0.005 0.000 3.327 135 I HA 0.325 4.499 4.170 0.005 0.000 0.280 135 I C 1.308 177.501 176.117 0.126 0.000 1.207 135 I CA -0.028 61.304 61.300 0.054 0.000 1.280 135 I CB 0.481 38.478 38.000 -0.004 0.000 1.417 135 I HN 0.498 nan 8.210 nan 0.000 0.639 136 G N 0.875 109.833 108.800 0.265 0.000 2.547 136 G HA2 0.523 4.486 3.960 0.005 0.000 0.291 136 G HA3 0.523 4.486 3.960 0.005 0.000 0.291 136 G C -1.995 173.037 174.900 0.219 0.000 1.471 136 G CA -0.424 44.841 45.100 0.275 0.000 0.798 136 G HN 0.371 nan 8.290 nan 0.000 0.504 137 V N 0.786 120.749 119.914 0.083 0.000 2.540 137 V HA 0.671 4.795 4.120 0.005 0.000 0.302 137 V C 0.054 176.162 176.094 0.024 0.000 1.035 137 V CA -0.784 61.474 62.300 -0.069 0.000 0.873 137 V CB 1.741 33.381 31.823 -0.306 0.000 0.992 137 V HN 0.765 nan 8.190 nan 0.000 0.428 138 R N 2.193 122.718 120.500 0.042 0.000 2.778 138 R HA 0.704 5.047 4.340 0.005 0.000 0.277 138 R C -1.141 175.202 176.300 0.072 0.000 0.977 138 R CA -0.897 55.236 56.100 0.056 0.000 0.950 138 R CB 2.426 32.743 30.300 0.029 0.000 1.165 138 R HN 0.514 nan 8.270 nan 0.000 0.474 139 V N 3.414 123.326 119.914 -0.003 0.000 2.572 139 V HA -0.042 4.082 4.120 0.005 0.000 0.291 139 V C 1.475 177.489 176.094 -0.134 0.000 1.039 139 V CA 0.348 62.549 62.300 -0.165 0.000 1.055 139 V CB 0.944 32.653 31.823 -0.189 0.000 0.969 139 V HN 0.754 nan 8.190 nan 0.000 0.482 140 K N 2.934 123.228 120.400 -0.177 0.000 1.971 140 K HA -0.212 4.111 4.320 0.005 0.000 0.221 140 K C 2.066 178.613 176.600 -0.089 0.000 1.050 140 K CA 2.180 58.400 56.287 -0.111 0.000 0.967 140 K CB -0.092 32.335 32.500 -0.120 0.000 0.733 140 K HN 0.789 nan 8.250 nan 0.000 0.445 141 E N -0.376 119.761 120.200 -0.106 0.000 2.051 141 E HA -0.184 4.169 4.350 0.005 0.000 0.192 141 E C 1.983 178.542 176.600 -0.068 0.000 0.991 141 E CA 1.890 58.242 56.400 -0.080 0.000 0.799 141 E CB 0.061 29.709 29.700 -0.086 0.000 0.748 141 E HN 0.488 nan 8.360 nan 0.000 0.449 142 T N -2.494 112.011 114.554 -0.081 0.000 3.014 142 T HA -0.069 4.284 4.350 0.005 0.000 0.263 142 T C 0.948 175.618 174.700 -0.051 0.000 1.078 142 T CA 0.642 62.703 62.100 -0.065 0.000 1.135 142 T CB 0.294 69.117 68.868 -0.075 0.000 0.895 142 T HN 0.080 nan 8.240 nan 0.000 0.480 143 Q N -0.223 119.546 119.800 -0.051 0.000 2.465 143 Q HA -0.147 4.196 4.340 0.005 0.000 0.248 143 Q C -0.018 175.964 176.000 -0.028 0.000 0.819 143 Q CA 0.947 56.730 55.803 -0.032 0.000 1.219 143 Q CB -1.942 26.783 28.738 -0.022 0.000 1.472 143 Q HN 0.819 nan 8.270 nan 0.000 0.630 144 K N 1.390 121.765 120.400 -0.041 0.000 2.412 144 K HA 0.228 4.552 4.320 0.005 0.000 0.284 144 K C 0.038 176.628 176.600 -0.018 0.000 1.046 144 K CA -0.269 55.995 56.287 -0.038 0.000 0.999 144 K CB 0.258 32.718 32.500 -0.067 0.000 0.941 144 K HN 0.108 nan 8.250 nan 0.000 0.474 145 L N 6.721 127.943 121.223 -0.003 0.000 2.433 145 L HA 0.067 4.410 4.340 0.005 0.000 0.275 145 L C 0.363 177.261 176.870 0.047 0.000 1.128 145 L CA 0.364 55.219 54.840 0.025 0.000 0.875 145 L CB 1.195 43.261 42.059 0.012 0.000 1.171 145 L HN 0.647 nan 8.230 nan 0.000 0.463 146 V N 2.285 122.236 119.914 0.061 0.000 3.645 146 V HA 0.782 4.905 4.120 0.005 0.000 0.275 146 V C 0.514 176.667 176.094 0.098 0.000 1.356 146 V CA 0.502 62.846 62.300 0.074 0.000 1.051 146 V CB -0.435 31.419 31.823 0.052 0.000 0.828 146 V HN 0.934 nan 8.190 nan 0.000 0.441 147 A N -0.117 122.758 122.820 0.091 0.000 2.594 147 A HA 0.858 5.181 4.320 0.005 0.000 0.295 147 A C -1.724 175.996 177.584 0.226 0.000 1.071 147 A CA -0.484 51.617 52.037 0.106 0.000 0.685 147 A CB 2.344 21.332 19.000 -0.020 0.000 1.285 147 A HN 0.721 nan 8.150 nan 0.000 0.405 148 F N 0.310 120.292 119.950 0.054 0.000 2.665 148 F HA 0.818 5.349 4.527 0.007 0.000 0.308 148 F C -1.483 174.379 175.800 0.102 0.000 1.112 148 F CA -0.646 57.396 58.000 0.070 0.000 0.972 148 F CB 1.535 40.551 39.000 0.027 0.000 1.295 148 F HN 0.758 nan 8.300 nan 0.000 0.440 149 I N 3.263 123.314 120.570 -0.865 0.000 2.787 149 I HA 0.489 4.662 4.170 0.005 0.000 0.294 149 I C -1.809 173.811 176.117 -0.828 0.000 1.365 149 I CA -0.084 60.863 61.300 -0.587 0.000 1.029 149 I CB 2.082 39.942 38.000 -0.233 0.000 1.313 149 I HN 0.609 nan 8.210 nan 0.000 0.431 150 S N 4.948 120.430 115.700 -0.364 0.000 2.536 150 S HA 0.939 5.412 4.470 0.005 0.000 0.298 150 S C -0.972 173.626 174.600 -0.002 0.000 1.083 150 S CA -0.180 57.992 58.200 -0.048 0.000 0.995 150 S CB 1.741 65.179 63.200 0.397 0.000 1.058 150 S HN 0.818 nan 8.310 nan 0.000 0.488 151 A N 3.617 126.442 122.820 0.009 0.000 2.356 151 A HA 0.799 5.122 4.320 0.005 0.000 0.310 151 A C -0.655 177.003 177.584 0.123 0.000 1.075 151 A CA -0.832 51.148 52.037 -0.095 0.000 0.746 151 A CB 0.567 19.278 19.000 -0.482 0.000 1.221 151 A HN 1.115 nan 8.150 nan 0.000 0.443 152 I N 0.302 120.951 120.570 0.132 0.000 2.533 152 I HA 0.680 4.853 4.170 0.005 0.000 0.290 152 I C -2.845 173.388 176.117 0.194 0.000 1.056 152 I CA -2.704 58.747 61.300 0.251 0.000 1.057 152 I CB 2.779 40.910 38.000 0.218 0.000 1.240 152 I HN 0.318 nan 8.210 nan 0.000 0.423 153 P HA 0.253 nan 4.420 nan 0.000 0.276 153 P C -0.718 176.645 177.300 0.104 0.000 1.230 153 P CA -0.019 63.224 63.100 0.238 0.000 0.776 153 P CB 1.533 33.420 31.700 0.313 0.000 0.888 154 V N -0.534 119.418 119.914 0.062 0.000 3.178 154 V HA 0.594 4.717 4.120 0.005 0.000 0.302 154 V C -0.558 175.547 176.094 0.019 0.000 1.262 154 V CA -0.781 61.525 62.300 0.010 0.000 1.030 154 V CB 1.747 33.556 31.823 -0.023 0.000 1.074 154 V HN 0.391 nan 8.190 nan 0.000 0.438 155 T N 3.795 118.347 114.554 -0.004 0.000 2.756 155 T HA 0.674 5.027 4.350 0.005 0.000 0.290 155 T C -0.230 174.471 174.700 0.002 0.000 0.985 155 T CA -0.230 61.881 62.100 0.018 0.000 0.955 155 T CB 0.664 69.553 68.868 0.035 0.000 0.930 155 T HN 0.595 nan 8.240 nan 0.000 0.451 156 L N 2.182 123.408 121.223 0.004 0.000 2.379 156 L HA 0.707 5.050 4.340 0.005 0.000 0.269 156 L C 0.973 177.831 176.870 -0.020 0.000 1.084 156 L CA -0.861 53.974 54.840 -0.008 0.000 0.802 156 L CB 0.922 42.962 42.059 -0.031 0.000 1.175 156 L HN 0.703 nan 8.230 nan 0.000 0.448 157 G N 1.313 110.109 108.800 -0.006 0.000 2.671 157 G HA2 0.523 4.486 3.960 0.005 0.000 0.318 157 G HA3 0.523 4.486 3.960 0.005 0.000 0.318 157 G C -0.878 174.006 174.900 -0.025 0.000 1.250 157 G CA -0.211 44.884 45.100 -0.009 0.000 1.028 157 G HN 0.284 nan 8.290 nan 0.000 0.501 158 V N 3.046 122.919 119.914 -0.068 0.000 2.294 158 V HA 0.361 4.484 4.120 0.005 0.000 0.272 158 V C 0.710 176.813 176.094 0.014 0.000 1.027 158 V CA -1.004 61.261 62.300 -0.057 0.000 0.823 158 V CB 0.368 32.076 31.823 -0.192 0.000 1.030 158 V HN 0.954 nan 8.190 nan 0.000 0.457 159 R N 3.805 124.320 120.500 0.025 0.000 3.022 159 R HA -0.241 4.102 4.340 0.005 0.000 0.248 159 R C 1.383 177.700 176.300 0.028 0.000 0.874 159 R CA 0.647 56.766 56.100 0.031 0.000 0.626 159 R CB -1.488 28.838 30.300 0.043 0.000 1.255 159 R HN 1.474 nan 8.270 nan 0.000 0.496 160 G N -0.302 108.507 108.800 0.015 0.000 2.284 160 G HA2 -0.411 3.552 3.960 0.005 0.000 0.261 160 G HA3 -0.411 3.552 3.960 0.005 0.000 0.261 160 G C 0.183 175.095 174.900 0.020 0.000 0.997 160 G CA 0.733 45.841 45.100 0.012 0.000 0.621 160 G HN 0.447 nan 8.290 nan 0.000 0.534 161 K N 0.845 121.261 120.400 0.028 0.000 2.227 161 K HA 0.465 4.788 4.320 0.005 0.000 0.280 161 K C 0.230 176.832 176.600 0.003 0.000 1.041 161 K CA -0.514 55.793 56.287 0.033 0.000 0.905 161 K CB 0.613 33.162 32.500 0.081 0.000 1.068 161 K HN 0.208 nan 8.250 nan 0.000 0.470 162 Q N 2.409 122.221 119.800 0.020 0.000 2.286 162 Q HA 0.127 4.470 4.340 0.005 0.000 0.267 162 Q C -1.233 174.778 176.000 0.017 0.000 1.028 162 Q CA 0.020 55.835 55.803 0.021 0.000 0.901 162 Q CB 0.874 29.637 28.738 0.042 0.000 1.183 162 Q HN 0.289 nan 8.270 nan 0.000 0.392 163 V N 7.977 127.883 119.914 -0.013 0.000 2.325 163 V HA 0.348 4.471 4.120 0.005 0.000 0.280 163 V C -2.260 173.880 176.094 0.078 0.000 1.016 163 V CA -1.797 60.499 62.300 -0.007 0.000 0.818 163 V CB 1.273 32.959 31.823 -0.228 0.000 1.019 163 V HN 0.805 nan 8.190 nan 0.000 0.434 164 P HA 0.227 nan 4.420 nan 0.000 0.269 164 P C -0.173 177.222 177.300 0.159 0.000 1.252 164 P CA 0.569 63.751 63.100 0.136 0.000 0.780 164 P CB 0.923 32.708 31.700 0.143 0.000 0.829 165 S N 2.648 118.411 115.700 0.105 0.000 2.880 165 S HA 0.708 5.181 4.470 0.005 0.000 0.308 165 S C -0.767 173.849 174.600 0.027 0.000 1.195 165 S CA -0.797 57.459 58.200 0.093 0.000 0.866 165 S CB 1.419 64.707 63.200 0.145 0.000 1.254 165 S HN 0.268 nan 8.310 nan 0.000 0.571 166 V N 0.359 120.271 119.914 -0.004 0.000 2.925 166 V HA 0.523 4.646 4.120 0.005 0.000 0.311 166 V C -1.548 174.543 176.094 -0.005 0.000 1.104 166 V CA -0.589 61.671 62.300 -0.067 0.000 0.954 166 V CB 2.042 33.681 31.823 -0.306 0.000 1.022 166 V HN 0.934 nan 8.190 nan 0.000 0.427 167 E N 4.921 125.130 120.200 0.014 0.000 2.134 167 E HA 0.458 4.812 4.350 0.005 0.000 0.278 167 E C -1.019 175.593 176.600 0.020 0.000 0.959 167 E CA -0.551 55.882 56.400 0.054 0.000 0.783 167 E CB 1.510 31.254 29.700 0.073 0.000 1.095 167 E HN 0.370 nan 8.360 nan 0.000 0.399 168 I N 3.367 123.962 120.570 0.041 0.000 2.336 168 I HA 0.361 4.534 4.170 0.005 0.000 0.292 168 I C 0.104 176.225 176.117 0.006 0.000 0.991 168 I CA -0.372 60.926 61.300 -0.004 0.000 1.227 168 I CB 0.907 38.884 38.000 -0.039 0.000 1.366 168 I HN 0.509 nan 8.210 nan 0.000 0.466 169 N N 4.418 123.082 118.700 -0.059 0.000 2.825 169 N HA 0.445 5.188 4.740 0.005 0.000 0.253 169 N C -0.469 174.995 175.510 -0.076 0.000 1.426 169 N CA -0.432 52.479 53.050 -0.231 0.000 0.851 169 N CB 1.769 39.853 38.487 -0.673 0.000 1.470 169 N HN 0.472 nan 8.380 nan 0.000 0.517 170 F N -1.304 118.837 119.950 0.318 0.000 3.074 170 F HA -0.249 4.281 4.527 0.005 0.000 0.289 170 F C 0.403 176.452 175.800 0.414 0.000 0.863 170 F CA -0.268 57.968 58.000 0.393 0.000 1.121 170 F CB -1.321 37.905 39.000 0.377 0.000 1.169 170 F HN 0.291 nan 8.300 nan 0.000 0.570 171 L N 1.434 122.889 121.223 0.386 0.000 2.525 171 L HA 0.442 4.785 4.340 0.005 0.000 0.278 171 L C 0.173 177.248 176.870 0.341 0.000 1.218 171 L CA -0.008 54.989 54.840 0.261 0.000 0.878 171 L CB 1.042 43.187 42.059 0.144 0.000 1.127 171 L HN 0.422 nan 8.230 nan 0.000 0.492 172 C N 4.968 124.429 119.300 0.268 0.000 3.094 172 C HA 0.605 5.068 4.460 0.005 0.000 0.414 172 C C -1.155 173.928 174.990 0.155 0.000 0.993 172 C CA -0.703 58.463 59.018 0.247 0.000 1.217 172 C CB 0.527 28.530 27.740 0.438 0.000 1.603 172 C HN 0.698 nan 8.230 nan 0.000 0.564 173 V N 4.983 124.940 119.914 0.073 0.000 2.680 173 V HA 0.425 4.548 4.120 0.005 0.000 0.309 173 V C 0.111 176.242 176.094 0.061 0.000 1.052 173 V CA -0.456 61.870 62.300 0.042 0.000 0.908 173 V CB 1.764 33.567 31.823 -0.034 0.000 1.001 173 V HN 0.961 nan 8.190 nan 0.000 0.431 174 H N 3.158 122.230 119.070 0.004 0.000 3.070 174 H HA 0.002 4.561 4.556 0.005 0.000 0.313 174 H C 1.287 176.608 175.328 -0.012 0.000 0.997 174 H CA 0.598 56.654 56.048 0.013 0.000 1.438 174 H CB 0.737 30.513 29.762 0.024 0.000 1.455 174 H HN 0.677 nan 8.280 nan 0.000 0.575 175 K N 3.235 123.454 120.400 -0.301 0.000 2.144 175 K HA -0.305 4.019 4.320 0.005 0.000 0.209 175 K C 1.728 178.292 176.600 -0.061 0.000 1.047 175 K CA 2.201 58.371 56.287 -0.195 0.000 0.927 175 K CB -0.035 32.320 32.500 -0.242 0.000 0.716 175 K HN 0.707 nan 8.250 nan 0.000 0.454 176 Q N -0.048 119.805 119.800 0.089 0.000 2.472 176 Q HA 0.115 4.459 4.340 0.005 0.000 0.208 176 Q C 0.388 176.478 176.000 0.150 0.000 0.958 176 Q CA 0.937 56.856 55.803 0.194 0.000 0.932 176 Q CB 0.189 29.133 28.738 0.343 0.000 1.007 176 Q HN 0.562 nan 8.270 nan 0.000 0.508 177 L N -2.407 118.899 121.223 0.138 0.000 2.980 177 L HA 0.553 4.896 4.340 0.005 0.000 0.314 177 L C -0.624 176.240 176.870 -0.010 0.000 1.303 177 L CA -0.699 54.174 54.840 0.055 0.000 0.785 177 L CB 0.522 42.624 42.059 0.071 0.000 1.190 177 L HN -0.190 nan 8.230 nan 0.000 0.567 178 R N -0.100 120.378 120.500 -0.038 0.000 2.649 178 R HA 0.390 4.733 4.340 0.005 0.000 0.270 178 R C 0.902 177.144 176.300 -0.096 0.000 1.105 178 R CA 0.386 56.426 56.100 -0.099 0.000 1.193 178 R CB 0.899 31.110 30.300 -0.150 0.000 1.120 178 R HN 0.545 nan 8.270 nan 0.000 0.561 179 S N -0.108 115.517 115.700 -0.125 0.000 3.146 179 S HA -0.113 4.360 4.470 0.005 0.000 0.285 179 S C 0.317 174.880 174.600 -0.062 0.000 1.293 179 S CA 1.302 59.453 58.200 -0.082 0.000 1.137 179 S CB -0.610 62.556 63.200 -0.056 0.000 1.357 179 S HN 0.520 nan 8.310 nan 0.000 0.678 180 K N 0.847 121.199 120.400 -0.080 0.000 2.627 180 K HA 0.299 4.622 4.320 0.005 0.000 0.212 180 K C 0.770 177.304 176.600 -0.110 0.000 1.041 180 K CA -0.140 56.097 56.287 -0.083 0.000 1.205 180 K CB -0.206 32.241 32.500 -0.090 0.000 0.936 180 K HN 0.413 nan 8.250 nan 0.000 0.489 181 R N 0.375 120.814 120.500 -0.101 0.000 3.387 181 R HA -0.193 4.150 4.340 0.005 0.000 0.254 181 R C 0.586 176.786 176.300 -0.167 0.000 1.006 181 R CA 0.162 56.193 56.100 -0.116 0.000 0.677 181 R CB -1.843 28.411 30.300 -0.078 0.000 1.063 181 R HN 0.220 nan 8.270 nan 0.000 0.453 182 L N -1.849 119.259 121.223 -0.192 0.000 2.408 182 L HA 0.107 4.450 4.340 0.005 0.000 0.215 182 L C 1.768 178.505 176.870 -0.221 0.000 1.081 182 L CA 1.637 56.337 54.840 -0.233 0.000 0.840 182 L CB 0.051 41.939 42.059 -0.285 0.000 1.002 182 L HN 0.313 nan 8.230 nan 0.000 0.468 183 T N 0.468 114.892 114.554 -0.216 0.000 2.684 183 T HA -0.120 4.233 4.350 0.005 0.000 0.267 183 T C -0.581 173.865 174.700 -0.423 0.000 1.036 183 T CA 1.779 63.738 62.100 -0.236 0.000 1.148 183 T CB -1.008 67.762 68.868 -0.163 0.000 0.863 183 T HN 0.206 nan 8.240 nan 0.000 0.436 184 P HA -0.070 nan 4.420 nan 0.000 0.215 184 P C 1.688 178.652 177.300 -0.560 0.000 1.157 184 P CA 0.738 63.171 63.100 -1.111 0.000 0.874 184 P CB -0.278 30.892 31.700 -0.884 0.000 0.790 185 V N -0.837 118.913 119.914 -0.274 0.000 2.332 185 V HA -0.245 3.878 4.120 0.005 0.000 0.248 185 V C 2.481 178.601 176.094 0.044 0.000 1.055 185 V CA 1.677 63.942 62.300 -0.059 0.000 1.038 185 V CB -1.346 30.468 31.823 -0.014 0.000 0.651 185 V HN 0.054 nan 8.190 nan 0.000 0.450 186 L N -0.612 120.606 121.223 -0.009 0.000 1.970 186 L HA -0.216 4.128 4.340 0.005 0.000 0.212 186 L C 2.393 179.203 176.870 -0.099 0.000 1.071 186 L CA 1.950 56.819 54.840 0.047 0.000 0.751 186 L CB -0.575 41.468 42.059 -0.027 0.000 0.889 186 L HN 0.227 nan 8.230 nan 0.000 0.432 187 I N -0.359 120.085 120.570 -0.211 0.000 2.118 187 I HA -0.381 3.792 4.170 0.005 0.000 0.241 187 I C 2.601 178.597 176.117 -0.201 0.000 1.070 187 I CA 1.616 62.769 61.300 -0.246 0.000 1.327 187 I CB -0.421 37.395 38.000 -0.306 0.000 1.034 187 I HN 0.199 nan 8.210 nan 0.000 0.405 188 K N 0.260 120.589 120.400 -0.119 0.000 2.044 188 K HA -0.291 4.032 4.320 0.005 0.000 0.210 188 K C 2.124 178.637 176.600 -0.146 0.000 1.049 188 K CA 2.129 58.382 56.287 -0.056 0.000 0.927 188 K CB -0.231 32.281 32.500 0.022 0.000 0.713 188 K HN 0.207 nan 8.250 nan 0.000 0.443 189 E N 1.200 121.285 120.200 -0.192 0.000 2.077 189 E HA -0.186 4.167 4.350 0.005 0.000 0.193 189 E C 1.779 178.156 176.600 -0.373 0.000 0.989 189 E CA 0.970 57.151 56.400 -0.365 0.000 0.800 189 E CB -0.183 29.078 29.700 -0.731 0.000 0.746 189 E HN 0.210 nan 8.360 nan 0.000 0.452 190 I N 0.366 120.733 120.570 -0.338 0.000 2.315 190 I HA -0.211 3.962 4.170 0.005 0.000 0.248 190 I C 1.877 177.737 176.117 -0.428 0.000 1.117 190 I CA 1.698 62.770 61.300 -0.381 0.000 1.404 190 I CB -0.655 37.126 38.000 -0.365 0.000 1.071 190 I HN 0.143 nan 8.210 nan 0.000 0.419 191 T N 0.857 115.181 114.554 -0.384 0.000 2.684 191 T HA -0.251 4.102 4.350 0.005 0.000 0.267 191 T C 2.046 176.580 174.700 -0.277 0.000 1.036 191 T CA 1.757 63.635 62.100 -0.371 0.000 1.148 191 T CB -0.429 68.254 68.868 -0.309 0.000 0.863 191 T HN 0.375 nan 8.240 nan 0.000 0.436 192 R N 1.172 121.542 120.500 -0.216 0.000 2.097 192 R HA -0.131 4.213 4.340 0.005 0.000 0.236 192 R C 2.602 178.787 176.300 -0.191 0.000 1.135 192 R CA 1.582 57.579 56.100 -0.170 0.000 0.934 192 R CB -0.168 30.033 30.300 -0.165 0.000 0.846 192 R HN 0.314 nan 8.270 nan 0.000 0.431 193 R N -0.181 120.188 120.500 -0.219 0.000 2.159 193 R HA -0.093 4.250 4.340 0.005 0.000 0.237 193 R C 2.142 178.412 176.300 -0.051 0.000 1.131 193 R CA 1.419 57.454 56.100 -0.109 0.000 0.982 193 R CB -0.096 30.157 30.300 -0.078 0.000 0.868 193 R HN 0.229 nan 8.270 nan 0.000 0.453 194 V N 0.673 120.376 119.914 -0.351 0.000 2.825 194 V HA -0.083 4.041 4.120 0.005 0.000 0.246 194 V C 1.517 177.346 176.094 -0.440 0.000 1.068 194 V CA 1.186 63.187 62.300 -0.500 0.000 1.088 194 V CB -0.419 30.876 31.823 -0.879 0.000 0.733 194 V HN 0.355 nan 8.190 nan 0.000 0.468 195 N N 0.135 118.550 118.700 -0.475 0.000 2.223 195 N HA -0.145 4.598 4.740 0.005 0.000 0.185 195 N C 1.707 176.881 175.510 -0.560 0.000 1.016 195 N CA 0.601 53.206 53.050 -0.742 0.000 0.863 195 N CB -0.046 38.226 38.487 -0.359 0.000 0.983 195 N HN 0.189 nan 8.380 nan 0.000 0.429 196 K N 0.455 120.707 120.400 -0.246 0.000 2.442 196 K HA 0.027 4.350 4.320 0.005 0.000 0.198 196 K C 0.368 176.914 176.600 -0.089 0.000 1.042 196 K CA 0.493 56.714 56.287 -0.111 0.000 0.958 196 K CB -0.124 32.343 32.500 -0.055 0.000 0.766 196 K HN 0.293 nan 8.250 nan 0.000 0.474 197 C N 0.696 119.924 119.300 -0.120 0.000 2.742 197 C HA 0.171 4.635 4.460 0.005 0.000 0.283 197 C C 0.133 175.042 174.990 -0.134 0.000 1.451 197 C CA -0.897 58.088 59.018 -0.056 0.000 1.785 197 C CB -0.958 26.836 27.740 0.090 0.000 2.664 197 C HN 0.466 nan 8.230 nan 0.000 0.544 198 D N 0.794 121.016 120.400 -0.297 0.000 2.870 198 D HA -0.175 4.468 4.640 0.005 0.000 0.228 198 D C -0.376 175.600 176.300 -0.541 0.000 1.147 198 D CA 0.761 54.611 54.000 -0.249 0.000 0.757 198 D CB -1.023 39.853 40.800 0.126 0.000 1.091 198 D HN 0.571 nan 8.370 nan 0.000 0.429 199 I N -0.467 119.546 120.570 -0.928 0.000 2.433 199 I HA 0.343 4.516 4.170 0.005 0.000 0.292 199 I C 0.318 175.847 176.117 -0.981 0.000 1.001 199 I CA -0.625 60.264 61.300 -0.684 0.000 1.119 199 I CB 1.323 39.151 38.000 -0.288 0.000 1.289 199 I HN 0.047 nan 8.210 nan 0.000 0.438 200 W N 3.748 124.897 121.300 -0.251 0.000 2.518 200 W HA 0.279 4.942 4.660 0.006 0.000 0.352 200 W C 0.190 176.369 176.519 -0.566 0.000 0.952 200 W CA -0.191 56.908 57.345 -0.411 0.000 1.624 200 W CB 0.357 29.536 29.460 -0.469 0.000 1.135 200 W HN 0.357 nan 8.180 nan 0.000 0.540 201 H N -0.076 119.165 119.070 0.286 0.000 2.980 201 H HA 0.823 5.382 4.556 0.005 0.000 0.367 201 H C -0.658 174.788 175.328 0.195 0.000 1.206 201 H CA -1.146 55.089 56.048 0.312 0.000 1.126 201 H CB 1.632 31.541 29.762 0.244 0.000 1.838 201 H HN -0.181 nan 8.280 nan 0.000 0.552 202 A N 1.326 124.393 122.820 0.413 0.000 2.572 202 A HA 0.502 4.826 4.320 0.005 0.000 0.295 202 A C -1.670 176.118 177.584 0.339 0.000 1.072 202 A CA -0.629 51.576 52.037 0.280 0.000 0.691 202 A CB 2.059 21.169 19.000 0.183 0.000 1.291 202 A HN 0.404 nan 8.150 nan 0.000 0.404 203 L N 2.567 123.941 121.223 0.251 0.000 2.280 203 L HA 0.753 5.096 4.340 0.005 0.000 0.287 203 L C -1.147 175.905 176.870 0.303 0.000 1.023 203 L CA -0.316 54.665 54.840 0.235 0.000 0.819 203 L CB 0.537 42.698 42.059 0.170 0.000 1.212 203 L HN 0.689 nan 8.230 nan 0.000 0.420 204 Y N 1.596 122.013 120.300 0.195 0.000 2.524 204 Y HA 0.930 5.482 4.550 0.005 0.000 0.344 204 Y C -0.285 175.735 175.900 0.199 0.000 1.012 204 Y CA -0.998 57.205 58.100 0.173 0.000 1.068 204 Y CB 1.136 39.705 38.460 0.182 0.000 1.249 204 Y HN 0.627 nan 8.280 nan 0.000 0.468 205 T N -0.263 114.398 114.554 0.178 0.000 2.907 205 T HA 0.975 5.328 4.350 0.005 0.000 0.292 205 T C -0.691 174.129 174.700 0.200 0.000 1.043 205 T CA -0.362 61.732 62.100 -0.010 0.000 1.003 205 T CB 1.679 70.365 68.868 -0.304 0.000 1.084 205 T HN 1.498 nan 8.240 nan 0.000 0.483 206 A N 0.428 123.380 122.820 0.219 0.000 2.609 206 A HA 0.850 5.173 4.320 0.005 0.000 0.291 206 A C 0.844 178.569 177.584 0.235 0.000 1.096 206 A CA -0.450 51.757 52.037 0.283 0.000 0.684 206 A CB 0.908 20.129 19.000 0.368 0.000 1.282 206 A HN 1.229 nan 8.150 nan 0.000 0.412 207 G N -0.248 108.705 108.800 0.254 0.000 2.603 207 G HA2 0.358 4.321 3.960 0.005 0.000 0.214 207 G HA3 0.358 4.321 3.960 0.005 0.000 0.214 207 G C 0.397 175.434 174.900 0.229 0.000 1.140 207 G CA 0.486 45.745 45.100 0.264 0.000 0.800 207 G HN 0.529 nan 8.290 nan 0.000 0.533 208 I N 0.816 121.510 120.570 0.207 0.000 2.720 208 I HA 0.188 4.362 4.170 0.005 0.000 0.287 208 I C 0.243 176.478 176.117 0.196 0.000 1.090 208 I CA -0.472 60.911 61.300 0.138 0.000 1.384 208 I CB 1.744 39.776 38.000 0.054 0.000 1.420 208 I HN -0.273 nan 8.210 nan 0.000 0.575 209 V N 6.457 126.459 119.914 0.146 0.000 2.432 209 V HA 0.347 4.471 4.120 0.005 0.000 0.271 209 V C 0.190 176.405 176.094 0.201 0.000 1.046 209 V CA -0.237 62.193 62.300 0.217 0.000 0.945 209 V CB 0.501 32.409 31.823 0.141 0.000 0.992 209 V HN 0.423 nan 8.190 nan 0.000 0.471 210 L N 6.014 127.345 121.223 0.179 0.000 2.309 210 L HA 0.536 4.879 4.340 0.005 0.000 0.261 210 L C -2.518 174.196 176.870 -0.262 0.000 1.021 210 L CA -2.254 52.453 54.840 -0.221 0.000 0.823 210 L CB 2.633 44.175 42.059 -0.862 0.000 1.366 210 L HN 0.344 nan 8.230 nan 0.000 0.423 211 P HA 0.087 nan 4.420 nan 0.000 0.257 211 P C -0.146 176.758 177.300 -0.660 0.000 1.269 211 P CA 0.625 63.126 63.100 -0.999 0.000 1.122 211 P CB 0.374 31.649 31.700 -0.709 0.000 1.285 212 A N 3.606 126.148 122.820 -0.464 0.000 2.440 212 A HA 0.030 4.354 4.320 0.005 0.000 0.220 212 A C -2.443 175.145 177.584 0.006 0.000 2.879 212 A CA -0.499 51.444 52.037 -0.157 0.000 1.577 212 A CB -1.841 17.117 19.000 -0.069 0.000 0.159 212 A HN 0.283 nan 8.150 nan 0.000 0.556 213 P HA 0.167 nan 4.420 nan 0.000 0.257 213 P C 1.195 178.415 177.300 -0.133 0.000 1.162 213 P CA 0.845 63.798 63.100 -0.244 0.000 0.762 213 P CB 0.775 32.389 31.700 -0.144 0.000 0.753 214 V N 1.781 121.607 119.914 -0.146 0.000 2.951 214 V HA -0.006 4.118 4.120 0.005 0.000 0.255 214 V C 1.099 177.142 176.094 -0.085 0.000 1.088 214 V CA 1.507 63.762 62.300 -0.075 0.000 1.109 214 V CB -0.092 31.706 31.823 -0.042 0.000 0.724 214 V HN 0.633 nan 8.190 nan 0.000 0.471 215 S N -1.647 113.997 115.700 -0.093 0.000 2.567 215 S HA 0.560 5.034 4.470 0.005 0.000 0.270 215 S C -0.987 173.631 174.600 0.030 0.000 1.152 215 S CA -0.378 57.773 58.200 -0.083 0.000 0.835 215 S CB 2.236 65.293 63.200 -0.239 0.000 1.115 215 S HN 0.239 nan 8.310 nan 0.000 0.459 216 T N 2.165 116.742 114.554 0.038 0.000 2.879 216 T HA 0.634 4.987 4.350 0.005 0.000 0.290 216 T C -0.748 174.040 174.700 0.145 0.000 0.993 216 T CA -0.444 61.729 62.100 0.121 0.000 0.975 216 T CB 0.683 69.582 68.868 0.052 0.000 0.981 216 T HN 0.701 nan 8.240 nan 0.000 0.439 217 C N 1.813 121.252 119.300 0.232 0.000 2.822 217 C HA 0.856 5.319 4.460 0.005 0.000 0.341 217 C C 0.174 175.223 174.990 0.099 0.000 1.301 217 C CA -1.067 58.032 59.018 0.134 0.000 1.706 217 C CB 1.710 29.521 27.740 0.119 0.000 2.178 217 C HN 0.985 nan 8.230 nan 0.000 0.481 218 R N -0.359 120.110 120.500 -0.052 0.000 2.621 218 R HA 0.526 4.869 4.340 0.005 0.000 0.292 218 R C -1.772 174.379 176.300 -0.250 0.000 0.969 218 R CA -0.344 55.638 56.100 -0.196 0.000 0.887 218 R CB 0.844 31.006 30.300 -0.229 0.000 1.180 218 R HN 0.756 nan 8.270 nan 0.000 0.450 219 Y N 1.567 121.775 120.300 -0.153 0.000 2.336 219 Y HA 0.177 4.731 4.550 0.007 0.000 0.331 219 Y C 1.032 176.732 175.900 -0.333 0.000 1.211 219 Y CA 0.696 58.684 58.100 -0.187 0.000 1.346 219 Y CB 1.486 39.863 38.460 -0.140 0.000 1.271 219 Y HN 0.644 nan 8.280 nan 0.000 0.538 220 T N -0.598 113.840 114.554 -0.194 0.000 2.907 220 T HA 0.563 4.916 4.350 0.005 0.000 0.290 220 T C -1.254 173.184 174.700 -0.437 0.000 1.066 220 T CA -1.037 60.906 62.100 -0.261 0.000 1.012 220 T CB 1.761 70.642 68.868 0.023 0.000 1.184 220 T HN 0.587 nan 8.240 nan 0.000 0.522 221 H N 0.465 119.636 119.070 0.169 0.000 2.759 221 H HA 0.497 5.057 4.556 0.006 0.000 0.354 221 H C -0.754 174.514 175.328 -0.102 0.000 1.074 221 H CA -0.819 55.249 56.048 0.033 0.000 1.226 221 H CB 1.868 31.610 29.762 -0.033 0.000 1.648 221 H HN 0.400 nan 8.280 nan 0.000 0.529 222 R N 3.349 123.705 120.500 -0.240 0.000 2.246 222 R HA 0.314 4.657 4.340 0.005 0.000 0.332 222 R C -2.933 173.240 176.300 -0.212 0.000 0.974 222 R CA -2.099 53.701 56.100 -0.500 0.000 0.837 222 R CB 0.937 30.532 30.300 -1.174 0.000 1.145 222 R HN 0.378 nan 8.270 nan 0.000 0.467 223 P HA 0.091 nan 4.420 nan 0.000 0.267 223 P C 0.240 177.485 177.300 -0.091 0.000 1.205 223 P CA 0.121 63.200 63.100 -0.036 0.000 0.765 223 P CB 0.660 32.455 31.700 0.159 0.000 0.828 224 L N 1.730 122.878 121.223 -0.126 0.000 2.642 224 L HA 0.267 4.610 4.340 0.005 0.000 0.233 224 L C 0.854 177.655 176.870 -0.116 0.000 1.077 224 L CA 0.504 55.246 54.840 -0.163 0.000 0.879 224 L CB 0.123 42.041 42.059 -0.234 0.000 1.151 224 L HN 0.370 nan 8.230 nan 0.000 0.495 225 N N -0.687 117.956 118.700 -0.094 0.000 2.725 225 N HA 0.008 4.752 4.740 0.005 0.000 0.248 225 N C 0.038 175.526 175.510 -0.038 0.000 1.402 225 N CA -0.409 52.597 53.050 -0.073 0.000 0.766 225 N CB 0.502 38.903 38.487 -0.144 0.000 1.223 225 N HN 0.177 nan 8.380 nan 0.000 0.515 226 W N 3.297 124.534 121.300 -0.104 0.000 2.358 226 W HA -0.118 4.544 4.660 0.004 0.000 0.303 226 W C 2.063 178.564 176.519 -0.029 0.000 1.208 226 W CA 1.691 58.992 57.345 -0.075 0.000 1.274 226 W CB 0.324 29.740 29.460 -0.073 0.000 1.138 226 W HN 0.416 nan 8.180 nan 0.000 0.515 227 K N 1.054 121.551 120.400 0.162 0.000 2.001 227 K HA -0.289 4.034 4.320 0.005 0.000 0.214 227 K C 2.179 178.697 176.600 -0.137 0.000 1.050 227 K CA 2.459 58.786 56.287 0.066 0.000 0.934 227 K CB -0.671 31.920 32.500 0.151 0.000 0.718 227 K HN 0.073 nan 8.250 nan 0.000 0.443 228 K N 0.200 120.476 120.400 -0.206 0.000 2.103 228 K HA -0.134 4.189 4.320 0.005 0.000 0.207 228 K C 2.123 178.421 176.600 -0.503 0.000 1.048 228 K CA 1.498 57.493 56.287 -0.486 0.000 0.930 228 K CB -0.158 31.949 32.500 -0.655 0.000 0.716 228 K HN 0.194 nan 8.250 nan 0.000 0.444 229 L N 0.000 120.955 121.223 -0.447 0.000 2.042 229 L HA -0.231 4.112 4.340 0.005 0.000 0.210 229 L C 2.439 179.064 176.870 -0.410 0.000 1.076 229 L CA 1.626 56.206 54.840 -0.434 0.000 0.749 229 L CB -0.479 41.323 42.059 -0.429 0.000 0.893 229 L HN 0.334 nan 8.230 nan 0.000 0.432 230 Y N 0.580 120.425 120.300 -0.758 0.000 2.200 230 Y HA -0.209 4.342 4.550 0.002 0.000 0.290 230 Y C 2.453 178.161 175.900 -0.321 0.000 1.137 230 Y CA 1.185 58.873 58.100 -0.687 0.000 1.163 230 Y CB 0.227 38.023 38.460 -1.106 0.000 0.988 230 Y HN 0.107 nan 8.280 nan 0.000 0.518 231 E N -0.311 119.727 120.200 -0.270 0.000 2.515 231 E HA -0.063 4.290 4.350 0.005 0.000 0.201 231 E C 1.077 177.606 176.600 -0.117 0.000 1.071 231 E CA 0.484 56.788 56.400 -0.160 0.000 0.880 231 E CB 0.438 30.206 29.700 0.113 0.000 0.828 231 E HN 0.361 nan 8.360 nan 0.000 0.540 232 V N 0.447 120.259 119.914 -0.170 0.000 3.398 232 V HA -0.027 4.096 4.120 0.005 0.000 0.298 232 V C -0.384 175.715 176.094 0.009 0.000 1.496 232 V CA 0.057 62.312 62.300 -0.075 0.000 1.044 232 V CB 0.268 31.991 31.823 -0.167 0.000 0.880 232 V HN 0.068 nan 8.190 nan 0.000 0.443 233 D N -0.753 119.587 120.400 -0.100 0.000 2.981 233 D HA -0.220 4.423 4.640 0.005 0.000 0.223 233 D C 0.595 176.865 176.300 -0.050 0.000 1.151 233 D CA 0.783 54.725 54.000 -0.098 0.000 0.827 233 D CB -1.539 39.209 40.800 -0.086 0.000 1.101 233 D HN 0.459 nan 8.370 nan 0.000 0.426 234 F N 0.160 119.956 119.950 -0.256 0.000 2.754 234 F HA 0.147 4.683 4.527 0.015 0.000 0.297 234 F C 1.540 177.185 175.800 -0.258 0.000 1.122 234 F CA 0.818 58.647 58.000 -0.285 0.000 1.400 234 F CB 0.938 39.734 39.000 -0.340 0.000 1.117 234 F HN -0.097 nan 8.300 nan 0.000 0.587 235 T N -0.991 113.519 114.554 -0.073 0.000 2.923 235 T HA 0.624 4.977 4.350 0.005 0.000 0.311 235 T C -0.146 174.596 174.700 0.070 0.000 1.183 235 T CA -0.521 61.554 62.100 -0.042 0.000 1.020 235 T CB 1.115 69.933 68.868 -0.083 0.000 1.165 235 T HN 0.115 nan 8.240 nan 0.000 0.482 236 G N 1.691 110.586 108.800 0.158 0.000 2.511 236 G HA2 0.635 4.598 3.960 0.005 0.000 0.316 236 G HA3 0.635 4.598 3.960 0.005 0.000 0.316 236 G C -1.012 174.116 174.900 0.380 0.000 1.210 236 G CA -0.759 44.498 45.100 0.262 0.000 0.969 236 G HN 0.814 nan 8.290 nan 0.000 0.492 237 L N 1.413 122.854 121.223 0.364 0.000 2.262 237 L HA 0.435 4.778 4.340 0.005 0.000 0.288 237 L C -1.916 175.028 176.870 0.123 0.000 1.035 237 L CA -1.514 53.460 54.840 0.224 0.000 0.820 237 L CB 1.108 43.233 42.059 0.110 0.000 1.204 237 L HN 0.237 nan 8.230 nan 0.000 0.424 238 P HA 0.010 nan 4.420 nan 0.000 0.267 238 P C -1.065 176.242 177.300 0.012 0.000 1.201 238 P CA -0.128 62.939 63.100 -0.055 0.000 0.775 238 P CB 0.348 31.863 31.700 -0.309 0.000 0.854 239 D N 1.280 121.691 120.400 0.019 0.000 2.525 239 D HA 0.136 4.779 4.640 0.005 0.000 0.235 239 D C 1.457 177.832 176.300 0.126 0.000 1.137 239 D CA 1.536 55.572 54.000 0.061 0.000 0.868 239 D CB 0.095 40.921 40.800 0.042 0.000 1.180 239 D HN 0.710 nan 8.370 nan 0.000 0.465 240 G N 2.082 110.947 108.800 0.110 0.000 2.225 240 G HA2 -0.255 3.708 3.960 0.005 0.000 0.267 240 G HA3 -0.255 3.708 3.960 0.005 0.000 0.267 240 G C 0.054 175.021 174.900 0.112 0.000 1.024 240 G CA 0.232 45.390 45.100 0.097 0.000 0.784 240 G HN 0.744 nan 8.290 nan 0.000 0.507 241 H N -0.472 118.570 119.070 -0.048 0.000 2.538 241 H HA 0.465 5.023 4.556 0.004 0.000 0.353 241 H C -0.363 174.904 175.328 -0.103 0.000 1.109 241 H CA -0.364 55.630 56.048 -0.090 0.000 1.192 241 H CB 1.970 31.660 29.762 -0.120 0.000 1.555 241 H HN 0.130 nan 8.280 nan 0.000 0.518 242 T N 1.569 116.065 114.554 -0.095 0.000 2.909 242 T HA -0.011 4.342 4.350 0.005 0.000 0.286 242 T C 1.467 176.078 174.700 -0.148 0.000 1.002 242 T CA -0.350 61.693 62.100 -0.094 0.000 1.074 242 T CB 1.310 70.118 68.868 -0.099 0.000 0.984 242 T HN 0.693 nan 8.240 nan 0.000 0.495 243 E N 1.845 121.984 120.200 -0.101 0.000 2.070 243 E HA -0.240 4.114 4.350 0.005 0.000 0.197 243 E C 1.872 178.379 176.600 -0.155 0.000 1.004 243 E CA 1.925 58.267 56.400 -0.097 0.000 0.805 243 E CB 0.051 29.784 29.700 0.055 0.000 0.744 243 E HN 0.821 nan 8.360 nan 0.000 0.451 244 E N 0.288 120.429 120.200 -0.098 0.000 2.085 244 E HA -0.261 4.092 4.350 0.005 0.000 0.194 244 E C 1.595 178.090 176.600 -0.175 0.000 0.994 244 E CA 1.679 58.019 56.400 -0.101 0.000 0.801 244 E CB -0.107 29.553 29.700 -0.065 0.000 0.743 244 E HN 0.252 nan 8.360 nan 0.000 0.453 245 D N 0.300 120.577 120.400 -0.205 0.000 2.133 245 D HA -0.209 4.434 4.640 0.005 0.000 0.195 245 D C 1.976 178.091 176.300 -0.307 0.000 0.997 245 D CA 1.389 55.251 54.000 -0.229 0.000 0.840 245 D CB -0.173 40.479 40.800 -0.246 0.000 0.947 245 D HN 0.330 nan 8.370 nan 0.000 0.452 246 M N 0.190 119.473 119.600 -0.527 0.000 2.099 246 M HA -0.079 4.404 4.480 0.005 0.000 0.262 246 M C 2.327 178.209 176.300 -0.697 0.000 1.067 246 M CA 0.708 55.450 55.300 -0.929 0.000 1.124 246 M CB -0.755 30.557 32.600 -2.147 0.000 1.353 246 M HN 0.037 nan 8.290 nan 0.000 0.410 247 I N 0.737 121.051 120.570 -0.428 0.000 2.118 247 I HA -0.259 3.914 4.170 0.005 0.000 0.241 247 I C 2.657 178.696 176.117 -0.130 0.000 1.070 247 I CA 1.840 63.063 61.300 -0.128 0.000 1.327 247 I CB -1.826 36.163 38.000 -0.018 0.000 1.034 247 I HN 0.191 nan 8.210 nan 0.000 0.405 248 A N 0.640 123.374 122.820 -0.144 0.000 1.902 248 A HA -0.266 4.058 4.320 0.005 0.000 0.217 248 A C 2.299 179.813 177.584 -0.117 0.000 1.181 248 A CA 2.041 54.012 52.037 -0.111 0.000 0.623 248 A CB -0.702 18.235 19.000 -0.106 0.000 0.818 248 A HN 0.486 nan 8.150 nan 0.000 0.443 249 E N 1.018 121.119 120.200 -0.165 0.000 2.065 249 E HA -0.208 4.146 4.350 0.005 0.000 0.201 249 E C 1.419 177.950 176.600 -0.115 0.000 1.016 249 E CA 2.053 58.365 56.400 -0.147 0.000 0.818 249 E CB -0.283 29.296 29.700 -0.201 0.000 0.749 249 E HN 0.659 nan 8.360 nan 0.000 0.453 250 N N 0.255 118.875 118.700 -0.134 0.000 2.336 250 N HA 0.114 4.857 4.740 0.005 0.000 0.189 250 N C -0.496 174.982 175.510 -0.054 0.000 1.113 250 N CA 0.560 53.562 53.050 -0.079 0.000 0.858 250 N CB 0.276 38.730 38.487 -0.055 0.000 0.970 250 N HN 0.187 nan 8.380 nan 0.000 0.471 251 A N 1.315 124.103 122.820 -0.053 0.000 2.566 251 A HA 0.137 4.461 4.320 0.005 0.000 0.245 251 A C -0.113 177.450 177.584 -0.036 0.000 1.056 251 A CA 0.334 52.345 52.037 -0.043 0.000 0.757 251 A CB -0.039 18.937 19.000 -0.040 0.000 0.979 251 A HN 0.123 nan 8.150 nan 0.000 0.508 252 L N 4.776 125.956 121.223 -0.071 0.000 2.346 252 L HA 0.559 4.902 4.340 0.005 0.000 0.274 252 L C -1.718 175.084 176.870 -0.113 0.000 1.007 252 L CA -1.669 53.102 54.840 -0.116 0.000 0.818 252 L CB 1.325 43.251 42.059 -0.222 0.000 1.284 252 L HN 0.579 nan 8.230 nan 0.000 0.424 253 P HA 0.100 nan 4.420 nan 0.000 0.270 253 P C -0.072 177.151 177.300 -0.128 0.000 1.227 253 P CA -0.219 62.825 63.100 -0.094 0.000 0.788 253 P CB 0.628 32.286 31.700 -0.070 0.000 0.926 254 A N 1.603 124.368 122.820 -0.092 0.000 1.975 254 A HA 0.001 4.325 4.320 0.005 0.000 0.215 254 A C 0.880 178.405 177.584 -0.097 0.000 1.170 254 A CA 1.156 53.139 52.037 -0.090 0.000 0.656 254 A CB -0.254 18.711 19.000 -0.059 0.000 0.821 254 A HN 0.557 nan 8.150 nan 0.000 0.449 255 K N 0.609 120.957 120.400 -0.086 0.000 2.259 255 K HA 0.426 4.749 4.320 0.005 0.000 0.252 255 K C -0.413 176.133 176.600 -0.090 0.000 0.936 255 K CA -0.299 55.943 56.287 -0.075 0.000 0.810 255 K CB 1.745 34.220 32.500 -0.042 0.000 1.143 255 K HN 0.307 nan 8.250 nan 0.000 0.427 256 T N -0.798 113.701 114.554 -0.091 0.000 2.900 256 T HA 0.114 4.467 4.350 0.005 0.000 0.307 256 T C 0.743 175.422 174.700 -0.035 0.000 1.065 256 T CA -0.142 61.904 62.100 -0.090 0.000 1.105 256 T CB 0.977 69.794 68.868 -0.085 0.000 0.979 256 T HN 0.547 nan 8.240 nan 0.000 0.544 257 K N 0.241 120.636 120.400 -0.007 0.000 2.335 257 K HA 0.095 4.418 4.320 0.005 0.000 0.195 257 K C 0.825 177.442 176.600 0.029 0.000 1.058 257 K CA 0.288 56.590 56.287 0.025 0.000 0.988 257 K CB 0.323 32.863 32.500 0.068 0.000 0.880 257 K HN 0.875 nan 8.250 nan 0.000 0.513 258 T N 0.343 114.919 114.554 0.036 0.000 2.761 258 T HA 0.467 4.820 4.350 0.005 0.000 0.296 258 T C 0.198 174.917 174.700 0.032 0.000 0.934 258 T CA -0.827 61.297 62.100 0.040 0.000 1.091 258 T CB 1.301 70.204 68.868 0.058 0.000 0.896 258 T HN 0.124 nan 8.240 nan 0.000 0.515 259 A N 2.750 125.586 122.820 0.026 0.000 2.531 259 A HA 0.528 4.851 4.320 0.005 0.000 0.236 259 A C 1.666 179.265 177.584 0.025 0.000 1.062 259 A CA 0.206 52.256 52.037 0.023 0.000 0.760 259 A CB -1.048 17.964 19.000 0.020 0.000 0.995 259 A HN 2.261 nan 8.150 nan 0.000 0.501 260 G N 0.896 109.710 108.800 0.023 0.000 2.234 260 G HA2 -0.193 3.770 3.960 0.005 0.000 0.235 260 G HA3 -0.193 3.770 3.960 0.005 0.000 0.235 260 G C 0.308 175.225 174.900 0.028 0.000 0.997 260 G CA 0.126 45.240 45.100 0.025 0.000 0.623 260 G HN 0.868 nan 8.290 nan 0.000 0.514 261 L N 1.588 122.828 121.223 0.028 0.000 2.525 261 L HA 0.482 4.825 4.340 0.005 0.000 0.278 261 L C 1.159 178.063 176.870 0.057 0.000 1.218 261 L CA 0.747 55.606 54.840 0.031 0.000 0.878 261 L CB 0.401 42.473 42.059 0.021 0.000 1.127 261 L HN 0.703 nan 8.230 nan 0.000 0.492 262 R N 2.743 123.300 120.500 0.095 0.000 2.728 262 R HA 0.417 4.761 4.340 0.005 0.000 0.274 262 R C -1.548 174.872 176.300 0.199 0.000 1.030 262 R CA -1.237 54.946 56.100 0.138 0.000 0.876 262 R CB 0.823 31.167 30.300 0.074 0.000 1.259 262 R HN 0.240 nan 8.270 nan 0.000 0.468 263 K N 1.065 121.553 120.400 0.146 0.000 2.230 263 K HA 0.120 4.443 4.320 0.005 0.000 0.253 263 K C -0.179 176.384 176.600 -0.060 0.000 1.008 263 K CA -0.616 55.637 56.287 -0.058 0.000 0.910 263 K CB 0.589 33.024 32.500 -0.108 0.000 0.994 263 K HN 0.560 nan 8.250 nan 0.000 0.495 264 L N 1.724 122.877 121.223 -0.118 0.000 2.342 264 L HA 0.152 4.495 4.340 0.005 0.000 0.285 264 L C -0.437 176.419 176.870 -0.024 0.000 1.095 264 L CA 0.302 55.119 54.840 -0.037 0.000 0.843 264 L CB 0.023 42.079 42.059 -0.004 0.000 1.201 264 L HN 0.479 nan 8.230 nan 0.000 0.445 265 K N 3.935 124.333 120.400 -0.004 0.000 2.144 265 K HA 0.188 4.511 4.320 0.005 0.000 0.270 265 K C 0.922 177.535 176.600 0.021 0.000 1.005 265 K CA -0.329 55.960 56.287 0.004 0.000 0.932 265 K CB 1.105 33.608 32.500 0.005 0.000 1.021 265 K HN 0.598 nan 8.250 nan 0.000 0.462 266 K N 0.917 121.333 120.400 0.025 0.000 2.360 266 K HA -0.211 4.112 4.320 0.005 0.000 0.201 266 K C 0.555 177.172 176.600 0.030 0.000 1.046 266 K CA 1.623 57.934 56.287 0.040 0.000 0.940 266 K CB 0.020 32.541 32.500 0.036 0.000 0.748 266 K HN 0.437 nan 8.250 nan 0.000 0.465 267 E N 1.483 121.694 120.200 0.019 0.000 2.204 267 E HA -0.127 4.226 4.350 0.005 0.000 0.194 267 E C 1.221 177.827 176.600 0.010 0.000 0.989 267 E CA 1.225 57.632 56.400 0.012 0.000 0.824 267 E CB -0.054 29.652 29.700 0.010 0.000 0.756 267 E HN 0.409 nan 8.360 nan 0.000 0.477 268 D N 0.321 120.730 120.400 0.015 0.000 2.312 268 D HA -0.064 4.579 4.640 0.005 0.000 0.211 268 D C 1.777 178.075 176.300 -0.002 0.000 0.964 268 D CA 0.420 54.426 54.000 0.010 0.000 0.877 268 D CB -0.079 40.730 40.800 0.015 0.000 0.924 268 D HN 0.235 nan 8.370 nan 0.000 0.515 269 I N 1.480 122.057 120.570 0.012 0.000 2.087 269 I HA -0.336 3.837 4.170 0.005 0.000 0.240 269 I C 2.005 178.063 176.117 -0.099 0.000 1.054 269 I CA 1.388 62.677 61.300 -0.017 0.000 1.311 269 I CB -0.199 37.813 38.000 0.020 0.000 1.024 269 I HN -0.115 nan 8.210 nan 0.000 0.402 270 D N 0.176 120.537 120.400 -0.064 0.000 2.103 270 D HA -0.260 4.383 4.640 0.005 0.000 0.190 270 D C 2.103 178.404 176.300 0.001 0.000 0.997 270 D CA 1.425 55.400 54.000 -0.040 0.000 0.833 270 D CB -0.408 40.376 40.800 -0.026 0.000 0.961 270 D HN 0.398 nan 8.370 nan 0.000 0.447 271 Q N 0.134 119.932 119.800 -0.004 0.000 2.084 271 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 271 Q C 2.166 178.164 176.000 -0.003 0.000 0.978 271 Q CA 1.134 56.944 55.803 0.011 0.000 0.844 271 Q CB 0.127 28.873 28.738 0.014 0.000 0.898 271 Q HN 0.109 nan 8.270 nan 0.000 0.426 272 V N 0.306 120.187 119.914 -0.055 0.000 2.270 272 V HA -0.226 3.897 4.120 0.005 0.000 0.245 272 V C 1.961 177.931 176.094 -0.207 0.000 1.043 272 V CA 1.817 64.043 62.300 -0.122 0.000 1.014 272 V CB -0.763 30.941 31.823 -0.198 0.000 0.645 272 V HN 0.432 nan 8.190 nan 0.000 0.447 273 F N 1.238 120.846 119.950 -0.570 0.000 2.154 273 F HA -0.221 4.309 4.527 0.005 0.000 0.301 273 F C 2.414 178.082 175.800 -0.220 0.000 1.087 273 F CA 1.934 59.518 58.000 -0.693 0.000 1.274 273 F CB -0.077 38.483 39.000 -0.734 0.000 1.009 273 F HN 0.147 nan 8.300 nan 0.000 0.485 274 E N 0.381 120.569 120.200 -0.020 0.000 2.015 274 E HA -0.219 4.134 4.350 0.005 0.000 0.191 274 E C 2.238 178.836 176.600 -0.003 0.000 0.991 274 E CA 1.356 57.744 56.400 -0.020 0.000 0.802 274 E CB -1.190 28.541 29.700 0.051 0.000 0.759 274 E HN 0.472 nan 8.360 nan 0.000 0.447 275 L N 0.514 121.783 121.223 0.075 0.000 2.081 275 L HA -0.175 4.169 4.340 0.005 0.000 0.212 275 L C 2.256 179.284 176.870 0.264 0.000 1.080 275 L CA 1.402 56.367 54.840 0.209 0.000 0.754 275 L CB -0.440 41.727 42.059 0.180 0.000 0.893 275 L HN 0.048 nan 8.230 nan 0.000 0.433 276 F N 0.934 120.871 119.950 -0.022 0.000 2.113 276 F HA -0.178 4.353 4.527 0.006 0.000 0.297 276 F C 2.428 178.253 175.800 0.043 0.000 1.103 276 F CA 2.089 60.112 58.000 0.038 0.000 1.248 276 F CB -0.369 38.580 39.000 -0.084 0.000 0.999 276 F HN 0.254 nan 8.300 nan 0.000 0.475 277 K N -0.385 119.829 120.400 -0.309 0.000 2.228 277 K HA -0.065 4.258 4.320 0.005 0.000 0.202 277 K C 2.281 178.746 176.600 -0.224 0.000 1.051 277 K CA 0.601 56.659 56.287 -0.381 0.000 0.960 277 K CB -0.439 31.828 32.500 -0.389 0.000 0.743 277 K HN 0.081 nan 8.250 nan 0.000 0.458 278 R N 0.253 120.683 120.500 -0.117 0.000 2.092 278 R HA -0.151 4.192 4.340 0.005 0.000 0.231 278 R C 1.938 178.177 176.300 -0.101 0.000 1.119 278 R CA 1.563 57.577 56.100 -0.143 0.000 0.970 278 R CB -0.410 29.812 30.300 -0.130 0.000 0.864 278 R HN 0.471 nan 8.270 nan 0.000 0.440 279 Y N 0.908 121.237 120.300 0.049 0.000 2.206 279 Y HA -0.103 4.451 4.550 0.006 0.000 0.292 279 Y C 2.415 178.216 175.900 -0.166 0.000 1.123 279 Y CA 1.516 59.689 58.100 0.121 0.000 1.142 279 Y CB -0.229 38.398 38.460 0.277 0.000 1.006 279 Y HN 0.050 nan 8.280 nan 0.000 0.518 280 Q N 0.144 119.824 119.800 -0.200 0.000 2.226 280 Q HA -0.157 4.186 4.340 0.005 0.000 0.204 280 Q C 1.947 177.754 176.000 -0.323 0.000 0.975 280 Q CA 1.505 57.155 55.803 -0.255 0.000 0.866 280 Q CB -0.210 28.259 28.738 -0.449 0.000 0.915 280 Q HN 0.624 nan 8.270 nan 0.000 0.440 281 S N 0.012 115.513 115.700 -0.331 0.000 2.660 281 S HA -0.083 4.390 4.470 0.005 0.000 0.228 281 S C 1.428 175.827 174.600 -0.335 0.000 0.966 281 S CA 0.334 58.378 58.200 -0.260 0.000 0.940 281 S CB -0.294 62.780 63.200 -0.210 0.000 0.773 281 S HN 0.434 nan 8.310 nan 0.000 0.535 282 R N -0.120 120.017 120.500 -0.605 0.000 2.200 282 R HA 0.227 4.570 4.340 0.005 0.000 0.208 282 R C -0.039 175.975 176.300 -0.476 0.000 1.033 282 R CA 0.090 55.812 56.100 -0.629 0.000 1.000 282 R CB -0.405 29.342 30.300 -0.923 0.000 0.906 282 R HN 0.454 nan 8.270 nan 0.000 0.462 283 F N 1.553 121.420 119.950 -0.138 0.000 2.370 283 F HA 0.245 4.775 4.527 0.005 0.000 0.319 283 F C 1.355 177.119 175.800 -0.060 0.000 1.129 283 F CA -0.909 57.039 58.000 -0.087 0.000 1.109 283 F CB 1.228 40.180 39.000 -0.079 0.000 1.262 283 F HN -0.144 nan 8.300 nan 0.000 0.534 284 E N 0.315 120.613 120.200 0.165 0.000 2.415 284 E HA 0.099 4.452 4.350 0.005 0.000 0.197 284 E C -0.669 175.957 176.600 0.043 0.000 1.007 284 E CA 0.153 56.594 56.400 0.069 0.000 0.890 284 E CB 0.706 30.434 29.700 0.046 0.000 0.891 284 E HN 0.232 nan 8.360 nan 0.000 0.496 285 L N 1.770 123.021 121.223 0.045 0.000 2.471 285 L HA 0.421 4.764 4.340 0.005 0.000 0.263 285 L C -0.994 175.914 176.870 0.062 0.000 0.985 285 L CA -0.601 54.248 54.840 0.015 0.000 0.868 285 L CB 0.859 42.890 42.059 -0.047 0.000 1.203 285 L HN -0.032 nan 8.230 nan 0.000 0.429 286 I N 0.366 120.993 120.570 0.095 0.000 3.042 286 I HA 0.586 4.759 4.170 0.005 0.000 0.310 286 I C -1.005 175.201 176.117 0.150 0.000 1.117 286 I CA -0.903 60.499 61.300 0.170 0.000 1.003 286 I CB 2.102 40.211 38.000 0.181 0.000 1.228 286 I HN 0.655 nan 8.210 nan 0.000 0.443 287 Q N 2.710 122.638 119.800 0.214 0.000 2.243 287 Q HA 0.538 4.881 4.340 0.005 0.000 0.252 287 Q C -1.287 174.756 176.000 0.072 0.000 0.909 287 Q CA -0.725 55.106 55.803 0.046 0.000 0.922 287 Q CB 1.643 30.297 28.738 -0.140 0.000 1.215 287 Q HN 0.673 nan 8.270 nan 0.000 0.427 288 I N 4.445 125.020 120.570 0.009 0.000 2.291 288 I HA 0.207 4.380 4.170 0.005 0.000 0.290 288 I C -0.640 175.549 176.117 0.120 0.000 1.050 288 I CA -0.342 61.025 61.300 0.112 0.000 1.245 288 I CB 0.216 38.269 38.000 0.087 0.000 1.405 288 I HN 0.478 nan 8.210 nan 0.000 0.478 289 F N 3.996 124.103 119.950 0.262 0.000 2.410 289 F HA 0.258 4.788 4.527 0.005 0.000 0.348 289 F C 1.283 177.407 175.800 0.541 0.000 1.106 289 F CA -0.409 57.840 58.000 0.416 0.000 1.163 289 F CB 1.309 40.681 39.000 0.621 0.000 1.129 289 F HN 0.408 nan 8.300 nan 0.000 0.516 290 T N -0.154 114.731 114.554 0.551 0.000 2.882 290 T HA 0.254 4.607 4.350 0.005 0.000 0.287 290 T C 1.060 175.913 174.700 0.255 0.000 0.992 290 T CA -0.919 61.404 62.100 0.372 0.000 1.076 290 T CB 1.408 70.384 68.868 0.180 0.000 0.961 290 T HN 0.664 nan 8.240 nan 0.000 0.490 291 K N 0.710 120.895 120.400 -0.359 0.000 2.207 291 K HA -0.245 4.078 4.320 0.005 0.000 0.208 291 K C 2.154 178.733 176.600 -0.035 0.000 1.046 291 K CA 2.087 58.020 56.287 -0.591 0.000 0.929 291 K CB -0.059 32.063 32.500 -0.630 0.000 0.720 291 K HN 0.827 nan 8.250 nan 0.000 0.463 292 E N 0.647 120.875 120.200 0.047 0.000 2.016 292 E HA -0.206 4.147 4.350 0.005 0.000 0.190 292 E C 1.945 178.674 176.600 0.215 0.000 0.985 292 E CA 1.458 57.925 56.400 0.111 0.000 0.802 292 E CB 0.097 29.839 29.700 0.070 0.000 0.762 292 E HN 0.451 nan 8.360 nan 0.000 0.448 293 E N -0.161 120.191 120.200 0.255 0.000 2.204 293 E HA -0.184 4.169 4.350 0.005 0.000 0.194 293 E C 2.071 178.945 176.600 0.456 0.000 0.989 293 E CA 0.598 57.175 56.400 0.294 0.000 0.824 293 E CB -0.549 29.269 29.700 0.196 0.000 0.756 293 E HN 0.292 nan 8.360 nan 0.000 0.477 294 F N 2.583 122.805 119.950 0.454 0.000 2.075 294 F HA -0.179 4.352 4.527 0.006 0.000 0.297 294 F C 2.470 178.443 175.800 0.289 0.000 1.113 294 F CA 2.156 60.422 58.000 0.443 0.000 1.218 294 F CB -0.059 39.263 39.000 0.535 0.000 0.984 294 F HN -0.003 nan 8.300 nan 0.000 0.472 295 E N -1.000 119.512 120.200 0.520 0.000 2.118 295 E HA -0.372 3.981 4.350 0.005 0.000 0.195 295 E C 2.130 178.839 176.600 0.182 0.000 0.992 295 E CA 1.679 58.279 56.400 0.333 0.000 0.804 295 E CB -0.441 29.408 29.700 0.249 0.000 0.741 295 E HN 0.722 nan 8.360 nan 0.000 0.458 296 H N -0.052 119.080 119.070 0.102 0.000 2.357 296 H HA -0.027 4.532 4.556 0.006 0.000 0.301 296 H C 1.791 177.130 175.328 0.019 0.000 1.082 296 H CA 2.197 58.279 56.048 0.057 0.000 1.342 296 H CB -0.064 29.721 29.762 0.038 0.000 1.389 296 H HN 0.135 nan 8.280 nan 0.000 0.511 297 N N -0.758 117.846 118.700 -0.159 0.000 2.188 297 N HA -0.075 4.669 4.740 0.005 0.000 0.184 297 N C 0.707 176.062 175.510 -0.259 0.000 1.018 297 N CA 1.450 54.303 53.050 -0.329 0.000 0.858 297 N CB -0.032 38.036 38.487 -0.698 0.000 0.989 297 N HN 0.395 nan 8.380 nan 0.000 0.426 298 F N -0.722 119.230 119.950 0.004 0.000 2.704 298 F HA 0.406 4.935 4.527 0.004 0.000 0.304 298 F C 0.036 175.803 175.800 -0.055 0.000 1.094 298 F CA -0.181 57.801 58.000 -0.031 0.000 1.275 298 F CB 0.704 39.551 39.000 -0.255 0.000 1.073 298 F HN -0.179 nan 8.300 nan 0.000 0.586 299 I N 0.269 120.876 120.570 0.063 0.000 2.410 299 I HA 0.440 4.613 4.170 0.005 0.000 0.286 299 I C 0.528 176.615 176.117 -0.050 0.000 1.009 299 I CA -0.581 60.716 61.300 -0.005 0.000 1.111 299 I CB 1.239 39.255 38.000 0.027 0.000 1.262 299 I HN -0.013 nan 8.210 nan 0.000 0.443 300 G N 4.040 112.768 108.800 -0.121 0.000 2.535 300 G HA2 0.284 4.247 3.960 0.005 0.000 0.303 300 G HA3 0.284 4.247 3.960 0.005 0.000 0.303 300 G C -0.468 174.377 174.900 -0.092 0.000 1.237 300 G CA -0.468 44.549 45.100 -0.138 0.000 0.986 300 G HN 0.620 nan 8.290 nan 0.000 0.494 301 E N -0.264 119.898 120.200 -0.064 0.000 2.534 301 E HA -0.045 4.308 4.350 0.005 0.000 0.264 301 E C -0.074 176.500 176.600 -0.043 0.000 0.981 301 E CA -0.009 56.376 56.400 -0.026 0.000 0.948 301 E CB 0.448 30.145 29.700 -0.005 0.000 0.934 301 E HN 0.345 nan 8.360 nan 0.000 0.459 302 E N 2.554 122.743 120.200 -0.019 0.000 2.493 302 E HA -0.060 4.293 4.350 0.005 0.000 0.255 302 E C -1.039 175.545 176.600 -0.027 0.000 0.999 302 E CA 0.547 56.934 56.400 -0.022 0.000 0.934 302 E CB 0.078 29.777 29.700 -0.003 0.000 0.940 302 E HN 0.504 nan 8.360 nan 0.000 0.473 303 S N 2.784 118.460 115.700 -0.041 0.000 3.305 303 S HA -0.192 4.282 4.470 0.005 0.000 0.392 303 S C -0.465 174.113 174.600 -0.037 0.000 0.833 303 S CA 0.458 58.635 58.200 -0.038 0.000 1.355 303 S CB -1.083 62.105 63.200 -0.020 0.000 1.105 303 S HN 0.501 nan 8.310 nan 0.000 0.614 304 L N 4.556 125.744 121.223 -0.058 0.000 2.334 304 L HA 0.596 4.939 4.340 0.005 0.000 0.276 304 L C -1.574 175.273 176.870 -0.038 0.000 1.014 304 L CA -2.281 52.530 54.840 -0.048 0.000 0.815 304 L CB 1.072 43.089 42.059 -0.070 0.000 1.268 304 L HN 0.254 nan 8.230 nan 0.000 0.428 305 P HA 0.000 nan 4.420 nan 0.000 0.269 305 P C 0.693 178.002 177.300 0.015 0.000 1.215 305 P CA -0.455 62.647 63.100 0.002 0.000 0.780 305 P CB 1.113 32.818 31.700 0.008 0.000 0.898 306 L N 2.061 123.311 121.223 0.044 0.000 2.021 306 L HA -0.220 4.123 4.340 0.005 0.000 0.215 306 L C 1.830 178.772 176.870 0.120 0.000 1.074 306 L CA 2.284 57.187 54.840 0.104 0.000 0.760 306 L CB -1.066 41.062 42.059 0.114 0.000 0.889 306 L HN 0.494 nan 8.230 nan 0.000 0.433 307 D N -1.553 118.889 120.400 0.069 0.000 2.392 307 D HA -0.177 4.466 4.640 0.005 0.000 0.228 307 D C 1.318 177.643 176.300 0.043 0.000 1.003 307 D CA 0.811 54.843 54.000 0.053 0.000 0.917 307 D CB -0.049 40.765 40.800 0.024 0.000 0.890 307 D HN 0.489 nan 8.370 nan 0.000 0.532 308 K N -0.613 119.811 120.400 0.040 0.000 2.511 308 K HA 0.046 4.369 4.320 0.005 0.000 0.209 308 K C 0.807 177.406 176.600 -0.000 0.000 1.301 308 K CA -0.401 55.895 56.287 0.016 0.000 0.967 308 K CB 0.815 33.315 32.500 -0.001 0.000 1.109 308 K HN 0.011 nan 8.250 nan 0.000 0.561 309 Q N 1.961 121.746 119.800 -0.025 0.000 2.263 309 Q HA -0.020 4.323 4.340 0.005 0.000 0.289 309 Q C 0.658 176.568 176.000 -0.150 0.000 1.061 309 Q CA -0.076 55.613 55.803 -0.190 0.000 0.927 309 Q CB 0.868 29.378 28.738 -0.379 0.000 1.154 309 Q HN -0.009 nan 8.270 nan 0.000 0.378 310 V N 4.983 124.728 119.914 -0.282 0.000 2.581 310 V HA 0.084 4.207 4.120 0.005 0.000 0.240 310 V C 0.758 176.619 176.094 -0.389 0.000 1.054 310 V CA 0.495 62.651 62.300 -0.240 0.000 1.076 310 V CB 0.360 31.964 31.823 -0.364 0.000 0.748 310 V HN 0.679 nan 8.190 nan 0.000 0.474 311 I N 0.630 120.796 120.570 -0.672 0.000 2.433 311 I HA 0.465 4.639 4.170 0.005 0.000 0.292 311 I C -1.694 174.108 176.117 -0.524 0.000 1.001 311 I CA -0.445 60.525 61.300 -0.551 0.000 1.119 311 I CB 1.760 39.294 38.000 -0.777 0.000 1.289 311 I HN 0.092 nan 8.210 nan 0.000 0.438 312 F N 5.172 124.889 119.950 -0.389 0.000 2.427 312 F HA 0.410 4.938 4.527 0.001 0.000 0.348 312 F C 0.360 175.843 175.800 -0.528 0.000 1.125 312 F CA -0.454 57.192 58.000 -0.591 0.000 0.989 312 F CB 1.760 40.136 39.000 -1.040 0.000 1.165 312 F HN 0.224 nan 8.300 nan 0.000 0.442 313 S N 3.026 118.453 115.700 -0.454 0.000 2.500 313 S HA 0.737 5.210 4.470 0.005 0.000 0.301 313 S C -1.414 172.810 174.600 -0.626 0.000 1.092 313 S CA -0.695 57.345 58.200 -0.266 0.000 1.030 313 S CB 1.118 64.355 63.200 0.062 0.000 1.031 313 S HN 0.435 nan 8.310 nan 0.000 0.483 314 Y N 0.409 120.621 120.300 -0.146 0.000 2.545 314 Y HA 0.740 5.291 4.550 0.003 0.000 0.348 314 Y C -0.226 175.477 175.900 -0.327 0.000 1.002 314 Y CA -0.921 56.990 58.100 -0.316 0.000 1.039 314 Y CB 1.643 39.757 38.460 -0.577 0.000 1.271 314 Y HN 0.380 nan 8.280 nan 0.000 0.467 315 V N 1.990 121.876 119.914 -0.046 0.000 3.007 315 V HA 0.541 4.665 4.120 0.005 0.000 0.311 315 V C -1.346 174.739 176.094 -0.016 0.000 1.120 315 V CA -0.928 61.367 62.300 -0.008 0.000 0.980 315 V CB 2.654 34.501 31.823 0.039 0.000 1.033 315 V HN 0.495 nan 8.190 nan 0.000 0.429 316 V N 3.549 123.465 119.914 0.003 0.000 2.334 316 V HA 0.448 4.571 4.120 0.005 0.000 0.281 316 V C -0.103 176.005 176.094 0.024 0.000 1.016 316 V CA -0.456 61.853 62.300 0.015 0.000 0.832 316 V CB 1.390 33.226 31.823 0.022 0.000 0.999 316 V HN 0.889 nan 8.190 nan 0.000 0.439 317 E N 4.628 124.842 120.200 0.024 0.000 2.133 317 E HA 0.351 4.704 4.350 0.005 0.000 0.274 317 E C -0.490 176.124 176.600 0.022 0.000 0.930 317 E CA -0.721 55.693 56.400 0.024 0.000 0.770 317 E CB 0.991 30.705 29.700 0.024 0.000 1.104 317 E HN 0.611 nan 8.360 nan 0.000 0.403 318 Q N 3.611 123.424 119.800 0.022 0.000 2.443 318 Q HA 0.094 4.437 4.340 0.005 0.000 0.232 318 Q C -1.727 174.285 176.000 0.019 0.000 1.026 318 Q CA -1.559 54.256 55.803 0.020 0.000 0.924 318 Q CB 0.289 29.040 28.738 0.021 0.000 1.256 318 Q HN 0.485 nan 8.270 nan 0.000 0.519 319 P HA -0.209 nan 4.420 nan 0.000 0.216 319 P C 0.639 177.948 177.300 0.016 0.000 1.157 319 P CA 1.735 64.844 63.100 0.016 0.000 0.880 319 P CB 0.020 31.728 31.700 0.014 0.000 0.791 320 D N -1.449 118.961 120.400 0.016 0.000 2.371 320 D HA -0.011 4.632 4.640 0.005 0.000 0.234 320 D C 1.292 177.602 176.300 0.017 0.000 1.049 320 D CA 0.924 54.933 54.000 0.016 0.000 0.907 320 D CB -1.096 39.714 40.800 0.016 0.000 0.891 320 D HN 0.300 nan 8.370 nan 0.000 0.531 321 G N 0.576 109.387 108.800 0.018 0.000 2.143 321 G HA2 -0.324 3.640 3.960 0.005 0.000 0.249 321 G HA3 -0.324 3.640 3.960 0.005 0.000 0.249 321 G C 0.164 175.077 174.900 0.021 0.000 0.981 321 G CA 0.205 45.316 45.100 0.018 0.000 0.665 321 G HN 0.560 nan 8.290 nan 0.000 0.528 322 K N 0.548 120.962 120.400 0.023 0.000 2.297 322 K HA 0.515 4.838 4.320 0.005 0.000 0.286 322 K C 0.450 177.068 176.600 0.029 0.000 1.053 322 K CA -0.632 55.672 56.287 0.028 0.000 0.940 322 K CB 0.184 32.703 32.500 0.031 0.000 1.019 322 K HN 0.263 nan 8.250 nan 0.000 0.475 323 I N 4.061 124.651 120.570 0.032 0.000 2.352 323 I HA 0.020 4.193 4.170 0.005 0.000 0.290 323 I C 1.031 177.171 176.117 0.040 0.000 1.036 323 I CA -0.031 61.289 61.300 0.035 0.000 1.336 323 I CB 1.549 39.568 38.000 0.032 0.000 1.407 323 I HN 0.728 nan 8.210 nan 0.000 0.497 324 T N 3.393 117.966 114.554 0.032 0.000 3.018 324 T HA 0.147 4.500 4.350 0.005 0.000 0.246 324 T C 0.219 174.922 174.700 0.005 0.000 1.026 324 T CA 0.335 62.442 62.100 0.011 0.000 1.081 324 T CB 0.269 69.141 68.868 0.006 0.000 0.970 324 T HN 0.555 nan 8.240 nan 0.000 0.475 325 D N -0.242 120.183 120.400 0.042 0.000 2.552 325 D HA 0.516 5.159 4.640 0.005 0.000 0.239 325 D C -1.567 174.821 176.300 0.147 0.000 1.139 325 D CA -0.527 53.517 54.000 0.073 0.000 0.914 325 D CB 2.853 43.690 40.800 0.061 0.000 1.461 325 D HN 0.201 nan 8.370 nan 0.000 0.462 326 F N 1.758 121.705 119.950 -0.006 0.000 2.623 326 F HA 0.532 5.062 4.527 0.005 0.000 0.323 326 F C -2.139 173.720 175.800 0.097 0.000 1.158 326 F CA -0.820 57.148 58.000 -0.055 0.000 1.030 326 F CB 1.176 40.153 39.000 -0.037 0.000 1.280 326 F HN 0.340 nan 8.300 nan 0.000 0.474 327 F N 2.690 122.377 119.950 -0.439 0.000 2.613 327 F HA 0.871 5.400 4.527 0.003 0.000 0.310 327 F C -1.452 174.199 175.800 -0.248 0.000 1.085 327 F CA -0.891 56.830 58.000 -0.467 0.000 0.945 327 F CB 1.791 40.751 39.000 -0.066 0.000 1.298 327 F HN 0.544 nan 8.300 nan 0.000 0.455 328 S N 1.656 117.511 115.700 0.258 0.000 2.569 328 S HA 0.899 5.372 4.470 0.005 0.000 0.280 328 S C -1.334 173.692 174.600 0.710 0.000 1.111 328 S CA -0.737 57.725 58.200 0.437 0.000 0.887 328 S CB 2.122 65.650 63.200 0.547 0.000 1.095 328 S HN 1.198 nan 8.310 nan 0.000 0.476 329 F N -0.897 119.431 119.950 0.631 0.000 2.619 329 F HA 0.821 5.349 4.527 0.002 0.000 0.308 329 F C -1.203 174.887 175.800 0.484 0.000 1.097 329 F CA -1.562 56.767 58.000 0.550 0.000 0.953 329 F CB 0.667 39.983 39.000 0.528 0.000 1.287 329 F HN 0.799 nan 8.300 nan 0.000 0.446 330 Y N -0.048 120.522 120.300 0.449 0.000 2.509 330 Y HA 0.774 5.328 4.550 0.006 0.000 0.341 330 Y C -0.674 175.444 175.900 0.363 0.000 1.038 330 Y CA -1.458 56.767 58.100 0.208 0.000 1.089 330 Y CB 1.742 40.070 38.460 -0.220 0.000 1.241 330 Y HN 0.831 nan 8.280 nan 0.000 0.468 331 S N 4.514 120.441 115.700 0.379 0.000 2.422 331 S HA 0.517 4.990 4.470 0.005 0.000 0.308 331 S C -1.313 173.400 174.600 0.189 0.000 1.097 331 S CA -0.716 57.633 58.200 0.250 0.000 1.099 331 S CB 0.097 63.473 63.200 0.294 0.000 0.976 331 S HN 0.811 nan 8.310 nan 0.000 0.471 332 L N 7.805 129.061 121.223 0.055 0.000 2.401 332 L HA 0.532 4.875 4.340 0.005 0.000 0.263 332 L C -2.398 174.322 176.870 -0.250 0.000 1.004 332 L CA -2.120 52.621 54.840 -0.165 0.000 0.881 332 L CB 2.164 44.096 42.059 -0.212 0.000 1.219 332 L HN 0.538 nan 8.230 nan 0.000 0.441 333 P HA 0.230 nan 4.420 nan 0.000 0.276 333 P C -1.031 176.155 177.300 -0.189 0.000 1.244 333 P CA -0.065 62.888 63.100 -0.245 0.000 0.801 333 P CB 0.906 32.519 31.700 -0.144 0.000 1.006 334 F N -0.609 119.188 119.950 -0.256 0.000 2.458 334 F HA 0.268 4.797 4.527 0.003 0.000 0.330 334 F C 1.041 176.753 175.800 -0.146 0.000 1.082 334 F CA -0.799 57.069 58.000 -0.220 0.000 0.995 334 F CB 1.844 40.700 39.000 -0.240 0.000 1.170 334 F HN 0.051 nan 8.300 nan 0.000 0.478 335 T N 4.553 119.178 114.554 0.119 0.000 2.780 335 T HA 0.323 4.676 4.350 0.005 0.000 0.294 335 T C -0.049 174.686 174.700 0.058 0.000 0.949 335 T CA -0.408 61.721 62.100 0.050 0.000 1.074 335 T CB 0.490 69.376 68.868 0.030 0.000 0.910 335 T HN 0.124 nan 8.240 nan 0.000 0.501 336 I N 4.838 125.430 120.570 0.036 0.000 2.331 336 I HA 0.261 4.434 4.170 0.005 0.000 0.292 336 I C 0.964 177.108 176.117 0.045 0.000 0.998 336 I CA -0.416 60.914 61.300 0.051 0.000 1.267 336 I CB 0.829 38.839 38.000 0.016 0.000 1.386 336 I HN 0.595 nan 8.210 nan 0.000 0.476 337 L N 5.571 126.824 121.223 0.050 0.000 2.080 337 L HA 0.076 4.419 4.340 0.005 0.000 0.209 337 L C 1.311 178.195 176.870 0.023 0.000 1.178 337 L CA 0.264 55.119 54.840 0.025 0.000 1.430 337 L CB -0.354 41.709 42.059 0.007 0.000 1.236 337 L HN 0.630 nan 8.230 nan 0.000 0.736 338 N N 1.248 119.960 118.700 0.020 0.000 2.819 338 N HA -0.019 4.724 4.740 0.005 0.000 0.284 338 N C -0.985 174.533 175.510 0.013 0.000 1.196 338 N CA 0.149 53.206 53.050 0.011 0.000 1.114 338 N CB -0.258 38.231 38.487 0.003 0.000 1.437 338 N HN 0.360 nan 8.380 nan 0.000 0.518 339 N N 0.755 119.464 118.700 0.016 0.000 2.549 339 N HA 0.032 4.775 4.740 0.005 0.000 0.281 339 N C 1.064 176.564 175.510 -0.016 0.000 1.084 339 N CA -0.490 52.569 53.050 0.016 0.000 0.862 339 N CB 1.216 39.743 38.487 0.067 0.000 1.333 339 N HN 0.282 nan 8.380 nan 0.000 0.523 340 T N 0.321 114.850 114.554 -0.041 0.000 2.778 340 T HA -0.226 4.127 4.350 0.005 0.000 0.269 340 T C 1.451 176.080 174.700 -0.119 0.000 1.050 340 T CA 1.168 63.228 62.100 -0.065 0.000 1.137 340 T CB -0.042 68.788 68.868 -0.063 0.000 0.860 340 T HN 0.442 nan 8.240 nan 0.000 0.468 341 K N -0.629 119.655 120.400 -0.194 0.000 2.242 341 K HA 0.170 4.493 4.320 0.005 0.000 0.200 341 K C -0.446 175.824 176.600 -0.551 0.000 1.050 341 K CA 0.239 56.268 56.287 -0.430 0.000 0.981 341 K CB 0.366 32.488 32.500 -0.630 0.000 0.795 341 K HN 0.500 nan 8.250 nan 0.000 0.477 342 Y N 0.083 120.352 120.300 -0.052 0.000 2.462 342 Y HA 0.195 4.732 4.550 -0.022 0.000 0.346 342 Y C 0.520 176.387 175.900 -0.055 0.000 0.976 342 Y CA -0.907 57.155 58.100 -0.063 0.000 1.044 342 Y CB 2.021 40.428 38.460 -0.088 0.000 1.230 342 Y HN -0.158 nan 8.280 nan 0.000 0.455 343 K N -0.720 119.753 120.400 0.122 0.000 2.474 343 K HA 0.296 4.619 4.320 0.005 0.000 0.202 343 K C -0.803 175.812 176.600 0.024 0.000 1.248 343 K CA 0.050 56.366 56.287 0.049 0.000 0.946 343 K CB 0.964 33.480 32.500 0.027 0.000 1.102 343 K HN 0.422 nan 8.250 nan 0.000 0.541 344 D N 0.951 121.356 120.400 0.008 0.000 2.531 344 D HA 0.369 5.012 4.640 0.005 0.000 0.244 344 D C -1.351 174.871 176.300 -0.131 0.000 1.090 344 D CA -0.718 53.255 54.000 -0.046 0.000 0.989 344 D CB 2.496 43.269 40.800 -0.045 0.000 1.433 344 D HN -0.080 nan 8.370 nan 0.000 0.492 345 L N 0.464 121.575 121.223 -0.186 0.000 2.504 345 L HA 0.466 4.809 4.340 0.005 0.000 0.265 345 L C -0.353 176.329 176.870 -0.313 0.000 0.975 345 L CA -0.169 54.477 54.840 -0.323 0.000 0.864 345 L CB 1.587 43.349 42.059 -0.494 0.000 1.212 345 L HN 0.509 nan 8.230 nan 0.000 0.416 346 G N 5.957 114.592 108.800 -0.275 0.000 2.335 346 G HA2 0.461 4.424 3.960 0.005 0.000 0.268 346 G HA3 0.461 4.424 3.960 0.005 0.000 0.268 346 G C -0.422 174.296 174.900 -0.303 0.000 1.228 346 G CA -0.110 44.847 45.100 -0.239 0.000 0.968 346 G HN 0.593 nan 8.290 nan 0.000 0.459 347 I N 2.766 123.148 120.570 -0.312 0.000 2.439 347 I HA 0.340 4.513 4.170 0.005 0.000 0.283 347 I C 0.790 176.731 176.117 -0.292 0.000 1.023 347 I CA -0.727 60.335 61.300 -0.398 0.000 1.100 347 I CB 1.986 39.628 38.000 -0.597 0.000 1.238 347 I HN 0.523 nan 8.210 nan 0.000 0.445 348 G N 5.105 113.737 108.800 -0.279 0.000 2.400 348 G HA2 0.546 4.510 3.960 0.005 0.000 0.301 348 G HA3 0.546 4.510 3.960 0.005 0.000 0.301 348 G C -1.460 173.165 174.900 -0.458 0.000 1.154 348 G CA -0.143 44.873 45.100 -0.140 0.000 0.852 348 G HN 0.407 nan 8.290 nan 0.000 0.511 349 Y N 0.829 120.895 120.300 -0.390 0.000 2.331 349 Y HA 0.310 4.863 4.550 0.005 0.000 0.334 349 Y C 0.152 175.922 175.900 -0.218 0.000 0.960 349 Y CA -1.034 56.778 58.100 -0.479 0.000 1.130 349 Y CB 2.037 40.085 38.460 -0.688 0.000 1.164 349 Y HN 0.478 nan 8.280 nan 0.000 0.458 350 L N 4.224 125.298 121.223 -0.248 0.000 2.540 350 L HA -0.024 4.319 4.340 0.005 0.000 0.276 350 L C -0.539 176.618 176.870 0.478 0.000 1.212 350 L CA 0.606 55.546 54.840 0.166 0.000 0.893 350 L CB -0.179 41.898 42.059 0.030 0.000 1.138 350 L HN 0.722 nan 8.230 nan 0.000 0.491 351 Y N 4.808 125.383 120.300 0.458 0.000 2.756 351 Y HA 0.371 4.925 4.550 0.007 0.000 0.131 351 Y C -0.549 175.514 175.900 0.271 0.000 0.878 351 Y CA -0.302 58.068 58.100 0.450 0.000 1.735 351 Y CB -0.127 38.745 38.460 0.686 0.000 1.144 351 Y HN 0.471 nan 8.280 nan 0.000 0.356 352 Y N 1.048 121.548 120.300 0.333 0.000 2.409 352 Y HA 0.441 4.994 4.550 0.005 0.000 0.339 352 Y C -0.944 174.922 175.900 -0.056 0.000 1.033 352 Y CA -0.889 57.276 58.100 0.107 0.000 1.094 352 Y CB 1.074 39.542 38.460 0.015 0.000 1.210 352 Y HN 0.245 nan 8.280 nan 0.000 0.456 353 Y N -0.053 120.364 120.300 0.195 0.000 2.644 353 Y HA 0.983 5.536 4.550 0.005 0.000 0.338 353 Y C -1.360 174.607 175.900 0.111 0.000 1.119 353 Y CA -1.867 56.180 58.100 -0.089 0.000 1.060 353 Y CB 1.232 39.694 38.460 0.004 0.000 1.294 353 Y HN 0.669 nan 8.280 nan 0.000 0.472 354 A N 0.789 123.704 122.820 0.158 0.000 2.606 354 A HA 0.820 5.143 4.320 0.005 0.000 0.293 354 A C -1.110 176.391 177.584 -0.138 0.000 1.082 354 A CA -0.208 51.723 52.037 -0.178 0.000 0.685 354 A CB 1.639 20.881 19.000 0.403 0.000 1.284 354 A HN 1.328 nan 8.150 nan 0.000 0.408 355 T N -0.671 113.700 114.554 -0.305 0.000 2.957 355 T HA 0.461 4.814 4.350 0.005 0.000 0.336 355 T C -1.026 173.345 174.700 -0.550 0.000 1.462 355 T CA 0.340 62.309 62.100 -0.219 0.000 1.073 355 T CB 1.422 70.223 68.868 -0.111 0.000 1.319 355 T HN 0.974 nan 8.240 nan 0.000 0.485 356 D N 2.011 122.024 120.400 -0.645 0.000 2.339 356 D HA 0.260 4.903 4.640 0.005 0.000 0.217 356 D C 1.868 177.843 176.300 -0.541 0.000 1.050 356 D CA 0.620 53.901 54.000 -1.198 0.000 0.856 356 D CB -0.211 40.260 40.800 -0.549 0.000 0.922 356 D HN 0.591 nan 8.370 nan 0.000 0.518 357 A N 1.668 124.340 122.820 -0.246 0.000 1.986 357 A HA -0.216 4.107 4.320 0.005 0.000 0.220 357 A C 1.671 179.326 177.584 0.118 0.000 1.171 357 A CA 1.958 53.981 52.037 -0.023 0.000 0.640 357 A CB -0.432 18.575 19.000 0.011 0.000 0.811 357 A HN 0.455 nan 8.150 nan 0.000 0.451 358 D N -2.592 117.904 120.400 0.159 0.000 2.431 358 D HA 0.093 4.736 4.640 0.005 0.000 0.213 358 D C 1.200 177.823 176.300 0.538 0.000 1.130 358 D CA -0.429 53.785 54.000 0.358 0.000 0.834 358 D CB -0.930 39.977 40.800 0.179 0.000 0.985 358 D HN 0.531 nan 8.370 nan 0.000 0.504 359 F N 1.035 121.103 119.950 0.196 0.000 2.216 359 F HA -0.126 4.405 4.527 0.006 0.000 0.300 359 F C 2.079 177.926 175.800 0.078 0.000 1.085 359 F CA 0.511 58.581 58.000 0.117 0.000 1.326 359 F CB 0.211 39.263 39.000 0.086 0.000 1.027 359 F HN -0.021 nan 8.300 nan 0.000 0.497 360 Q N -0.289 119.650 119.800 0.231 0.000 2.444 360 Q HA 0.022 4.365 4.340 0.005 0.000 0.206 360 Q C -0.423 175.467 176.000 -0.185 0.000 0.948 360 Q CA 0.528 56.316 55.803 -0.025 0.000 0.946 360 Q CB -0.318 28.336 28.738 -0.139 0.000 1.027 360 Q HN 0.263 nan 8.270 nan 0.000 0.513 361 F N 1.271 121.264 119.950 0.072 0.000 2.399 361 F HA 0.174 4.704 4.527 0.005 0.000 0.334 361 F C 1.578 177.389 175.800 0.019 0.000 1.097 361 F CA -0.653 57.371 58.000 0.041 0.000 1.076 361 F CB 1.015 40.038 39.000 0.040 0.000 1.162 361 F HN -0.181 nan 8.300 nan 0.000 0.495 362 K N 0.306 120.812 120.400 0.177 0.000 2.186 362 K HA 0.004 4.328 4.320 0.005 0.000 0.202 362 K C -0.150 176.495 176.600 0.076 0.000 1.052 362 K CA 0.787 57.126 56.287 0.087 0.000 0.965 362 K CB 0.222 32.753 32.500 0.052 0.000 0.746 362 K HN 0.514 nan 8.250 nan 0.000 0.457 363 D N 1.428 121.892 120.400 0.107 0.000 2.408 363 D HA 0.096 4.739 4.640 0.005 0.000 0.243 363 D C 0.615 176.914 176.300 -0.001 0.000 1.075 363 D CA -0.275 53.763 54.000 0.063 0.000 0.832 363 D CB 1.962 42.816 40.800 0.090 0.000 1.162 363 D HN -0.033 nan 8.370 nan 0.000 0.515 364 R N 3.130 123.563 120.500 -0.111 0.000 2.117 364 R HA -0.155 4.188 4.340 0.005 0.000 0.243 364 R C 0.738 176.761 176.300 -0.462 0.000 1.143 364 R CA 1.513 57.403 56.100 -0.350 0.000 0.968 364 R CB -0.061 29.883 30.300 -0.592 0.000 0.863 364 R HN 0.412 nan 8.270 nan 0.000 0.444 365 F N 0.809 120.744 119.950 -0.024 0.000 2.660 365 F HA 0.148 4.678 4.527 0.005 0.000 0.302 365 F C 0.351 176.131 175.800 -0.033 0.000 1.103 365 F CA -0.699 57.285 58.000 -0.026 0.000 1.340 365 F CB 0.094 39.084 39.000 -0.017 0.000 1.048 365 F HN -0.044 nan 8.300 nan 0.000 0.551 366 D N 1.963 122.399 120.400 0.060 0.000 2.487 366 D HA -0.022 4.621 4.640 0.005 0.000 0.243 366 D C -1.622 174.652 176.300 -0.044 0.000 1.154 366 D CA -1.660 52.350 54.000 0.016 0.000 0.876 366 D CB 1.361 42.162 40.800 0.002 0.000 1.161 366 D HN 0.011 nan 8.370 nan 0.000 0.478 367 P HA -0.155 nan 4.420 nan 0.000 0.218 367 P C 0.728 177.977 177.300 -0.085 0.000 1.146 367 P CA 1.602 64.687 63.100 -0.024 0.000 0.813 367 P CB 0.114 31.818 31.700 0.005 0.000 0.778 368 K N -1.611 118.711 120.400 -0.130 0.000 2.379 368 K HA 0.325 4.648 4.320 0.005 0.000 0.194 368 K C 1.776 177.966 176.600 -0.683 0.000 1.031 368 K CA 0.739 56.902 56.287 -0.206 0.000 1.037 368 K CB -0.149 32.354 32.500 0.005 0.000 0.824 368 K HN -0.001 nan 8.250 nan 0.000 0.516 369 A N 1.742 124.047 122.820 -0.858 0.000 1.943 369 A HA 0.007 4.330 4.320 0.005 0.000 0.213 369 A C 2.157 179.461 177.584 -0.468 0.000 1.181 369 A CA 1.092 52.449 52.037 -1.134 0.000 0.653 369 A CB -0.615 17.939 19.000 -0.744 0.000 0.833 369 A HN 0.188 nan 8.150 nan 0.000 0.451 370 T N 0.347 114.735 114.554 -0.277 0.000 2.708 370 T HA -0.154 4.199 4.350 0.005 0.000 0.266 370 T C 2.032 176.676 174.700 -0.093 0.000 1.037 370 T CA 1.905 63.926 62.100 -0.132 0.000 1.146 370 T CB -0.226 68.609 68.868 -0.055 0.000 0.865 370 T HN 0.610 nan 8.240 nan 0.000 0.435 371 K N 1.781 122.117 120.400 -0.106 0.000 2.059 371 K HA -0.117 4.206 4.320 0.005 0.000 0.212 371 K C 2.250 178.820 176.600 -0.049 0.000 1.050 371 K CA 1.738 57.989 56.287 -0.061 0.000 0.927 371 K CB -0.661 31.806 32.500 -0.054 0.000 0.714 371 K HN 0.253 nan 8.250 nan 0.000 0.447 372 A N 1.186 123.948 122.820 -0.098 0.000 1.845 372 A HA -0.140 4.183 4.320 0.005 0.000 0.215 372 A C 2.311 179.897 177.584 0.004 0.000 1.195 372 A CA 1.658 53.678 52.037 -0.027 0.000 0.616 372 A CB -0.990 18.006 19.000 -0.008 0.000 0.832 372 A HN 0.427 nan 8.150 nan 0.000 0.443 373 L N -0.517 120.701 121.223 -0.008 0.000 2.043 373 L HA -0.269 4.074 4.340 0.005 0.000 0.212 373 L C 2.674 179.587 176.870 0.072 0.000 1.075 373 L CA 2.398 57.271 54.840 0.056 0.000 0.752 373 L CB -0.347 41.755 42.059 0.073 0.000 0.891 373 L HN 0.556 nan 8.230 nan 0.000 0.432 374 K N -0.502 119.930 120.400 0.052 0.000 1.978 374 K HA -0.233 4.090 4.320 0.005 0.000 0.214 374 K C 1.918 178.551 176.600 0.056 0.000 1.049 374 K CA 2.418 58.749 56.287 0.073 0.000 0.939 374 K CB -0.347 32.182 32.500 0.049 0.000 0.721 374 K HN 0.497 nan 8.250 nan 0.000 0.441 375 T N -0.958 113.613 114.554 0.029 0.000 2.977 375 T HA -0.126 4.227 4.350 0.005 0.000 0.271 375 T C 1.866 176.570 174.700 0.008 0.000 1.105 375 T CA 1.076 63.184 62.100 0.013 0.000 1.116 375 T CB -0.096 68.776 68.868 0.007 0.000 0.878 375 T HN 0.151 nan 8.240 nan 0.000 0.509 376 R N 1.071 121.581 120.500 0.017 0.000 2.062 376 R HA 0.312 4.655 4.340 0.005 0.000 0.226 376 R C 2.417 178.704 176.300 -0.021 0.000 1.125 376 R CA 1.011 57.116 56.100 0.009 0.000 0.966 376 R CB -1.124 29.188 30.300 0.021 0.000 0.861 376 R HN 0.461 nan 8.270 nan 0.000 0.433 377 L N -0.355 120.859 121.223 -0.015 0.000 2.042 377 L HA -0.290 4.054 4.340 0.005 0.000 0.210 377 L C 2.483 179.207 176.870 -0.243 0.000 1.076 377 L CA 1.581 56.349 54.840 -0.120 0.000 0.749 377 L CB -0.553 41.540 42.059 0.057 0.000 0.893 377 L HN 0.326 nan 8.230 nan 0.000 0.432 378 C N 0.042 119.291 119.300 -0.086 0.000 2.413 378 C HA -0.186 4.278 4.460 0.005 0.000 0.277 378 C C 2.641 177.575 174.990 -0.094 0.000 1.228 378 C CA 0.884 59.855 59.018 -0.080 0.000 1.731 378 C CB -0.768 26.963 27.740 -0.015 0.000 2.042 378 C HN 0.520 nan 8.230 nan 0.000 0.468 379 E N 0.379 120.543 120.200 -0.059 0.000 2.049 379 E HA -0.229 4.124 4.350 0.005 0.000 0.198 379 E C 2.058 178.643 176.600 -0.025 0.000 1.007 379 E CA 1.346 57.740 56.400 -0.011 0.000 0.809 379 E CB -0.265 29.437 29.700 0.004 0.000 0.749 379 E HN 0.622 nan 8.360 nan 0.000 0.450 380 L N 0.095 121.266 121.223 -0.086 0.000 2.027 380 L HA -0.187 4.156 4.340 0.005 0.000 0.206 380 L C 2.363 178.935 176.870 -0.497 0.000 1.074 380 L CA 0.753 55.535 54.840 -0.098 0.000 0.745 380 L CB -0.256 41.810 42.059 0.012 0.000 0.898 380 L HN 0.133 nan 8.230 nan 0.000 0.433 381 I N -1.702 118.518 120.570 -0.583 0.000 2.617 381 I HA -0.223 3.950 4.170 0.005 0.000 0.256 381 I C 2.241 178.129 176.117 -0.382 0.000 1.167 381 I CA 0.892 61.784 61.300 -0.681 0.000 1.469 381 I CB -0.445 36.939 38.000 -1.026 0.000 1.098 381 I HN 0.105 nan 8.210 nan 0.000 0.436 382 Y N 1.830 121.919 120.300 -0.352 0.000 2.097 382 Y HA -0.312 4.243 4.550 0.009 0.000 0.282 382 Y C 2.194 177.914 175.900 -0.301 0.000 1.152 382 Y CA 1.852 59.799 58.100 -0.254 0.000 1.136 382 Y CB -0.468 37.893 38.460 -0.165 0.000 0.975 382 Y HN 0.195 nan 8.280 nan 0.000 0.498 383 D N -0.285 119.962 120.400 -0.255 0.000 2.182 383 D HA -0.158 4.485 4.640 0.005 0.000 0.201 383 D C 2.217 178.277 176.300 -0.400 0.000 0.986 383 D CA 1.323 55.154 54.000 -0.283 0.000 0.847 383 D CB -0.524 40.243 40.800 -0.055 0.000 0.942 383 D HN 0.459 nan 8.370 nan 0.000 0.467 384 A N -0.057 122.386 122.820 -0.630 0.000 1.930 384 A HA -0.173 4.150 4.320 0.005 0.000 0.217 384 A C 2.461 179.490 177.584 -0.923 0.000 1.175 384 A CA 1.119 52.718 52.037 -0.730 0.000 0.627 384 A CB -0.850 17.572 19.000 -0.964 0.000 0.815 384 A HN 0.349 nan 8.150 nan 0.000 0.443 385 C N -0.289 118.453 119.300 -0.930 0.000 2.436 385 C HA -0.094 4.369 4.460 0.005 0.000 0.277 385 C C 2.537 177.095 174.990 -0.721 0.000 1.241 385 C CA 0.771 59.208 59.018 -0.969 0.000 1.721 385 C CB -1.114 26.212 27.740 -0.690 0.000 2.043 385 C HN 0.591 nan 8.230 nan 0.000 0.472 386 I N 1.105 121.305 120.570 -0.615 0.000 2.087 386 I HA -0.248 3.925 4.170 0.005 0.000 0.240 386 I C 2.429 178.327 176.117 -0.366 0.000 1.054 386 I CA 1.914 62.939 61.300 -0.458 0.000 1.311 386 I CB -1.742 36.014 38.000 -0.408 0.000 1.024 386 I HN 0.352 nan 8.210 nan 0.000 0.402 387 L N 0.485 121.502 121.223 -0.344 0.000 2.012 387 L HA -0.220 4.124 4.340 0.005 0.000 0.210 387 L C 2.809 179.567 176.870 -0.187 0.000 1.073 387 L CA 1.623 56.349 54.840 -0.191 0.000 0.748 387 L CB -0.676 41.285 42.059 -0.163 0.000 0.891 387 L HN 0.257 nan 8.230 nan 0.000 0.431 388 A N -0.134 122.348 122.820 -0.562 0.000 1.877 388 A HA -0.279 4.044 4.320 0.005 0.000 0.216 388 A C 2.385 179.688 177.584 -0.468 0.000 1.186 388 A CA 2.088 53.645 52.037 -0.799 0.000 0.620 388 A CB -0.531 17.625 19.000 -1.407 0.000 0.822 388 A HN 0.343 nan 8.150 nan 0.000 0.443 389 K N -0.432 119.707 120.400 -0.436 0.000 2.044 389 K HA -0.234 4.089 4.320 0.005 0.000 0.210 389 K C 1.605 178.085 176.600 -0.200 0.000 1.049 389 K CA 1.882 57.990 56.287 -0.298 0.000 0.927 389 K CB -0.238 32.089 32.500 -0.288 0.000 0.713 389 K HN 0.454 nan 8.250 nan 0.000 0.443 390 N N 0.493 119.090 118.700 -0.172 0.000 2.309 390 N HA -0.102 4.641 4.740 0.005 0.000 0.182 390 N C 1.209 176.695 175.510 -0.039 0.000 1.018 390 N CA 1.168 54.165 53.050 -0.088 0.000 0.876 390 N CB -0.261 38.189 38.487 -0.062 0.000 0.972 390 N HN 0.268 nan 8.380 nan 0.000 0.434 391 A N 0.557 123.344 122.820 -0.055 0.000 2.252 391 A HA 0.025 4.348 4.320 0.005 0.000 0.207 391 A C 0.111 177.674 177.584 -0.035 0.000 1.194 391 A CA -0.070 51.967 52.037 -0.000 0.000 0.809 391 A CB -0.442 18.478 19.000 -0.134 0.000 0.814 391 A HN 0.274 nan 8.150 nan 0.000 0.482 392 N N -0.696 117.957 118.700 -0.077 0.000 2.756 392 N HA -0.133 4.611 4.740 0.005 0.000 0.248 392 N C -0.515 174.921 175.510 -0.124 0.000 1.062 392 N CA 1.417 54.415 53.050 -0.086 0.000 0.696 392 N CB -1.453 37.009 38.487 -0.042 0.000 0.946 392 N HN 0.687 nan 8.380 nan 0.000 0.548 393 M N -0.671 118.821 119.600 -0.180 0.000 2.404 393 M HA 0.348 4.831 4.480 0.005 0.000 0.338 393 M C 0.730 176.891 176.300 -0.232 0.000 1.150 393 M CA -0.767 54.405 55.300 -0.213 0.000 1.016 393 M CB 1.387 33.842 32.600 -0.242 0.000 1.672 393 M HN -0.179 nan 8.290 nan 0.000 0.448 394 D N 0.650 120.897 120.400 -0.253 0.000 2.324 394 D HA 0.148 4.791 4.640 0.005 0.000 0.212 394 D C 0.090 176.242 176.300 -0.247 0.000 0.984 394 D CA 0.829 54.673 54.000 -0.260 0.000 0.885 394 D CB 1.099 41.707 40.800 -0.320 0.000 0.996 394 D HN 0.319 nan 8.370 nan 0.000 0.505 395 V N 0.204 119.960 119.914 -0.263 0.000 2.962 395 V HA 0.536 4.659 4.120 0.005 0.000 0.313 395 V C -1.987 174.003 176.094 -0.172 0.000 1.099 395 V CA -0.910 61.263 62.300 -0.213 0.000 0.971 395 V CB 2.943 34.621 31.823 -0.241 0.000 1.028 395 V HN -0.056 nan 8.190 nan 0.000 0.430 396 F N 5.137 124.900 119.950 -0.310 0.000 2.577 396 F HA 0.566 5.096 4.527 0.004 0.000 0.344 396 F C -0.213 175.512 175.800 -0.126 0.000 1.145 396 F CA -0.612 57.204 58.000 -0.307 0.000 0.996 396 F CB 1.324 40.117 39.000 -0.346 0.000 1.248 396 F HN 0.594 nan 8.300 nan 0.000 0.447 397 N N 4.200 122.533 118.700 -0.611 0.000 2.479 397 N HA 0.764 5.507 4.740 0.005 0.000 0.285 397 N C -1.022 174.319 175.510 -0.281 0.000 1.075 397 N CA -0.603 52.236 53.050 -0.352 0.000 0.967 397 N CB 1.538 39.747 38.487 -0.462 0.000 1.137 397 N HN 0.621 nan 8.380 nan 0.000 0.472 398 A N 1.558 124.362 122.820 -0.026 0.000 2.515 398 A HA 0.504 4.827 4.320 0.005 0.000 0.296 398 A C -0.254 177.293 177.584 -0.061 0.000 1.094 398 A CA -0.622 51.364 52.037 -0.086 0.000 0.718 398 A CB 1.041 19.838 19.000 -0.337 0.000 1.307 398 A HN 0.716 nan 8.150 nan 0.000 0.408 399 L N 1.636 122.821 121.223 -0.063 0.000 2.910 399 L HA 0.148 4.492 4.340 0.005 0.000 0.252 399 L C 1.555 178.341 176.870 -0.139 0.000 1.195 399 L CA 0.931 55.703 54.840 -0.113 0.000 1.003 399 L CB 0.089 42.109 42.059 -0.065 0.000 1.328 399 L HN 1.317 nan 8.230 nan 0.000 0.540 400 T N -4.716 109.731 114.554 -0.179 0.000 8.413 400 T HA -0.277 4.076 4.350 0.005 0.000 0.334 400 T C 0.651 175.272 174.700 -0.132 0.000 1.928 400 T CA 1.222 63.219 62.100 -0.172 0.000 2.815 400 T CB -2.336 66.457 68.868 -0.125 0.000 2.611 400 T HN 0.504 nan 8.240 nan 0.000 1.239 401 S N 0.635 116.265 115.700 -0.117 0.000 2.625 401 S HA 0.624 5.097 4.470 0.005 0.000 0.262 401 S C 0.819 175.325 174.600 -0.156 0.000 1.223 401 S CA 0.112 58.217 58.200 -0.159 0.000 0.993 401 S CB 0.542 63.644 63.200 -0.163 0.000 1.051 401 S HN 0.981 nan 8.310 nan 0.000 0.562 402 Q N -0.142 119.439 119.800 -0.365 0.000 1.640 402 Q HA -0.224 4.119 4.340 0.005 0.000 0.401 402 Q C -0.155 175.905 176.000 0.100 0.000 0.902 402 Q CA 1.793 57.316 55.803 -0.468 0.000 0.738 402 Q CB -1.158 27.463 28.738 -0.196 0.000 4.166 402 Q HN 0.841 nan 8.270 nan 0.000 0.686 403 D N -0.141 120.521 120.400 0.436 0.000 2.342 403 D HA 0.124 4.767 4.640 0.005 0.000 0.221 403 D C 0.612 177.020 176.300 0.179 0.000 1.101 403 D CA 0.251 54.481 54.000 0.384 0.000 0.837 403 D CB -0.396 40.713 40.800 0.516 0.000 0.938 403 D HN 0.302 nan 8.370 nan 0.000 0.508 404 N N 0.028 118.765 118.700 0.061 0.000 2.137 404 N HA -0.147 4.596 4.740 0.005 0.000 0.190 404 N C 1.615 176.590 175.510 -0.890 0.000 1.017 404 N CA 1.204 53.937 53.050 -0.528 0.000 0.859 404 N CB -0.052 38.221 38.487 -0.357 0.000 1.002 404 N HN -0.031 nan 8.380 nan 0.000 0.428 405 T N 0.697 115.015 114.554 -0.393 0.000 2.946 405 T HA -0.052 4.302 4.350 0.005 0.000 0.271 405 T C 1.605 176.158 174.700 -0.245 0.000 1.104 405 T CA 0.564 62.490 62.100 -0.290 0.000 1.114 405 T CB -0.163 68.631 68.868 -0.123 0.000 0.867 405 T HN 0.227 nan 8.240 nan 0.000 0.513 406 L N 0.126 121.217 121.223 -0.220 0.000 2.217 406 L HA 0.011 4.355 4.340 0.005 0.000 0.211 406 L C 1.837 178.698 176.870 -0.014 0.000 1.107 406 L CA 1.258 56.068 54.840 -0.050 0.000 0.783 406 L CB -0.177 41.938 42.059 0.093 0.000 0.919 406 L HN 0.472 nan 8.230 nan 0.000 0.442 407 F N -4.236 115.690 119.950 -0.040 0.000 2.784 407 F HA 0.264 4.794 4.527 0.005 0.000 0.323 407 F C 1.608 177.397 175.800 -0.019 0.000 1.085 407 F CA -0.364 57.613 58.000 -0.038 0.000 1.196 407 F CB -0.767 38.195 39.000 -0.064 0.000 1.053 407 F HN -0.248 nan 8.300 nan 0.000 0.578 408 L N 1.193 122.207 121.223 -0.349 0.000 2.012 408 L HA -0.183 4.160 4.340 0.005 0.000 0.210 408 L C 2.139 179.112 176.870 0.172 0.000 1.073 408 L CA 1.867 56.607 54.840 -0.166 0.000 0.748 408 L CB -0.684 41.141 42.059 -0.390 0.000 0.891 408 L HN 0.175 nan 8.230 nan 0.000 0.431 409 D N -0.061 120.378 120.400 0.065 0.000 2.077 409 D HA -0.179 4.464 4.640 0.005 0.000 0.196 409 D C 1.730 178.098 176.300 0.113 0.000 0.986 409 D CA 1.586 55.636 54.000 0.083 0.000 0.829 409 D CB -0.222 40.596 40.800 0.031 0.000 0.983 409 D HN 0.305 nan 8.370 nan 0.000 0.453 410 D N 0.479 120.942 120.400 0.105 0.000 2.158 410 D HA -0.092 4.551 4.640 0.005 0.000 0.197 410 D C 1.773 178.140 176.300 0.111 0.000 0.995 410 D CA 0.518 54.569 54.000 0.085 0.000 0.846 410 D CB -0.124 40.717 40.800 0.068 0.000 0.941 410 D HN 0.180 nan 8.370 nan 0.000 0.456 411 L N -0.337 121.033 121.223 0.245 0.000 2.612 411 L HA 0.139 4.482 4.340 0.005 0.000 0.230 411 L C 0.147 177.138 176.870 0.203 0.000 1.140 411 L CA 0.103 55.113 54.840 0.283 0.000 0.896 411 L CB -0.176 42.193 42.059 0.516 0.000 1.065 411 L HN 0.021 nan 8.230 nan 0.000 0.447 412 K N -0.524 119.978 120.400 0.169 0.000 3.167 412 K HA -0.197 4.126 4.320 0.005 0.000 0.272 412 K C -0.499 176.121 176.600 0.034 0.000 1.137 412 K CA 0.257 56.586 56.287 0.070 0.000 0.800 412 K CB -1.878 30.619 32.500 -0.005 0.000 1.253 412 K HN 0.037 nan 8.250 nan 0.000 0.497 413 F N 1.477 121.470 119.950 0.072 0.000 2.466 413 F HA 0.223 4.755 4.527 0.008 0.000 0.363 413 F C 1.706 177.524 175.800 0.029 0.000 1.109 413 F CA 0.293 58.330 58.000 0.060 0.000 1.161 413 F CB 0.740 39.772 39.000 0.053 0.000 1.117 413 F HN 0.143 nan 8.300 nan 0.000 0.539 414 G N 4.474 113.363 108.800 0.148 0.000 2.527 414 G HA2 0.387 4.350 3.960 0.005 0.000 0.248 414 G HA3 0.387 4.350 3.960 0.005 0.000 0.248 414 G C -2.758 172.204 174.900 0.103 0.000 1.231 414 G CA -1.308 43.862 45.100 0.115 0.000 0.838 414 G HN 0.300 nan 8.290 nan 0.000 0.570 415 P HA 0.292 nan 4.420 nan 0.000 0.271 415 P C 0.229 177.554 177.300 0.041 0.000 1.216 415 P CA 0.021 63.133 63.100 0.021 0.000 0.771 415 P CB 1.351 33.058 31.700 0.012 0.000 0.864 416 G N 1.476 110.258 108.800 -0.029 0.000 2.416 416 G HA2 0.348 4.311 3.960 0.005 0.000 0.329 416 G HA3 0.348 4.311 3.960 0.005 0.000 0.329 416 G C 0.284 175.163 174.900 -0.035 0.000 1.173 416 G CA -0.556 44.574 45.100 0.050 0.000 0.929 416 G HN 0.473 nan 8.290 nan 0.000 0.475 417 D N 1.075 121.493 120.400 0.031 0.000 2.378 417 D HA 0.061 4.705 4.640 0.005 0.000 0.227 417 D C 1.145 177.409 176.300 -0.059 0.000 1.012 417 D CA 0.026 54.007 54.000 -0.033 0.000 0.905 417 D CB -0.080 40.741 40.800 0.034 0.000 0.895 417 D HN 0.439 nan 8.370 nan 0.000 0.532 418 G N -0.488 108.306 108.800 -0.009 0.000 2.372 418 G HA2 0.452 4.415 3.960 0.005 0.000 0.283 418 G HA3 0.452 4.415 3.960 0.005 0.000 0.283 418 G C -1.052 173.809 174.900 -0.064 0.000 1.177 418 G CA -0.656 44.526 45.100 0.137 0.000 0.842 418 G HN 0.111 nan 8.290 nan 0.000 0.503 419 F N 0.740 120.831 119.950 0.235 0.000 2.508 419 F HA 0.499 5.030 4.527 0.007 0.000 0.325 419 F C 0.193 176.063 175.800 0.117 0.000 1.090 419 F CA -0.846 57.233 58.000 0.131 0.000 0.945 419 F CB 2.429 41.486 39.000 0.095 0.000 1.156 419 F HN 0.072 nan 8.300 nan 0.000 0.463 420 L N 3.403 124.739 121.223 0.189 0.000 2.349 420 L HA 0.466 4.809 4.340 0.005 0.000 0.278 420 L C -1.316 175.549 176.870 -0.009 0.000 0.996 420 L CA -0.565 54.287 54.840 0.020 0.000 0.825 420 L CB 1.497 43.427 42.059 -0.215 0.000 1.243 420 L HN 0.695 nan 8.230 nan 0.000 0.412 421 N N 3.768 122.402 118.700 -0.111 0.000 2.421 421 N HA 0.479 5.222 4.740 0.005 0.000 0.285 421 N C -1.316 173.830 175.510 -0.606 0.000 1.027 421 N CA -0.355 52.533 53.050 -0.271 0.000 0.918 421 N CB 1.324 39.616 38.487 -0.325 0.000 1.152 421 N HN 0.234 nan 8.380 nan 0.000 0.485 422 F N 2.234 121.850 119.950 -0.556 0.000 2.420 422 F HA 0.425 4.955 4.527 0.005 0.000 0.342 422 F C -0.334 175.031 175.800 -0.725 0.000 1.113 422 F CA -0.508 57.211 58.000 -0.468 0.000 1.059 422 F CB 0.534 39.393 39.000 -0.235 0.000 1.128 422 F HN 0.356 nan 8.300 nan 0.000 0.475 423 Y N 2.520 122.652 120.300 -0.280 0.000 2.499 423 Y HA 0.683 5.236 4.550 0.005 0.000 0.347 423 Y C -0.700 174.960 175.900 -0.400 0.000 0.987 423 Y CA -1.172 56.617 58.100 -0.519 0.000 1.044 423 Y CB 1.786 39.540 38.460 -1.176 0.000 1.245 423 Y HN 0.282 nan 8.280 nan 0.000 0.461 424 L N 3.282 124.521 121.223 0.026 0.000 2.343 424 L HA 0.364 4.707 4.340 0.005 0.000 0.278 424 L C -0.956 176.136 176.870 0.371 0.000 0.996 424 L CA -0.589 54.365 54.840 0.190 0.000 0.831 424 L CB 1.187 43.344 42.059 0.164 0.000 1.232 424 L HN 0.538 nan 8.230 nan 0.000 0.413 425 F N 5.050 125.257 119.950 0.428 0.000 2.506 425 F HA 0.094 4.624 4.527 0.005 0.000 0.371 425 F C 1.440 177.478 175.800 0.396 0.000 1.078 425 F CA 0.390 58.659 58.000 0.448 0.000 1.195 425 F CB 0.146 39.392 39.000 0.411 0.000 1.099 425 F HN 0.756 nan 8.300 nan 0.000 0.548 426 N N 5.200 123.789 118.700 -0.184 0.000 2.740 426 N HA -0.314 4.429 4.740 0.005 0.000 0.248 426 N C -1.726 173.963 175.510 0.298 0.000 1.062 426 N CA 0.568 53.618 53.050 -0.001 0.000 0.704 426 N CB -1.102 37.438 38.487 0.089 0.000 0.968 426 N HN 0.751 nan 8.380 nan 0.000 0.547 427 Y N 0.259 120.574 120.300 0.024 0.000 2.348 427 Y HA 0.311 4.864 4.550 0.006 0.000 0.321 427 Y C -0.733 175.139 175.900 -0.047 0.000 1.163 427 Y CA -0.947 57.122 58.100 -0.052 0.000 1.070 427 Y CB 0.847 39.219 38.460 -0.148 0.000 1.250 427 Y HN 0.182 nan 8.280 nan 0.000 0.425 428 R N 4.210 124.516 120.500 -0.324 0.000 2.404 428 R HA 0.954 5.298 4.340 0.005 0.000 0.291 428 R C -1.304 174.903 176.300 -0.155 0.000 1.025 428 R CA -0.664 55.324 56.100 -0.187 0.000 0.991 428 R CB 1.715 31.900 30.300 -0.192 0.000 1.053 428 R HN 0.633 nan 8.270 nan 0.000 0.479 429 A N 2.359 125.172 122.820 -0.011 0.000 2.547 429 A HA 0.400 4.723 4.320 0.005 0.000 0.297 429 A C -1.224 176.363 177.584 0.005 0.000 1.056 429 A CA -1.034 51.029 52.037 0.043 0.000 0.688 429 A CB 1.614 20.709 19.000 0.158 0.000 1.282 429 A HN 0.694 nan 8.150 nan 0.000 0.400 430 K N 1.694 122.095 120.400 0.000 0.000 2.382 430 K HA 0.406 4.730 4.320 0.005 0.000 0.275 430 K C -2.505 174.088 176.600 -0.012 0.000 1.009 430 K CA -1.167 55.113 56.287 -0.011 0.000 0.970 430 K CB 0.133 32.627 32.500 -0.011 0.000 0.934 430 K HN 0.400 nan 8.250 nan 0.000 0.479 431 P HA -0.112 nan 4.420 nan 0.000 0.261 431 P C -0.780 176.500 177.300 -0.032 0.000 1.165 431 P CA 0.790 63.874 63.100 -0.028 0.000 0.759 431 P CB 0.232 31.917 31.700 -0.025 0.000 0.772 432 I N 2.232 122.772 120.570 -0.049 0.000 2.377 432 I HA 0.179 4.352 4.170 0.005 0.000 0.293 432 I C 0.883 176.957 176.117 -0.072 0.000 0.987 432 I CA -0.792 60.473 61.300 -0.058 0.000 1.185 432 I CB 1.512 39.463 38.000 -0.081 0.000 1.341 432 I HN 0.295 nan 8.210 nan 0.000 0.455 433 T N 1.792 116.316 114.554 -0.049 0.000 2.923 433 T HA 0.048 4.401 4.350 0.005 0.000 0.304 433 T C 0.972 175.623 174.700 -0.082 0.000 1.044 433 T CA -0.145 61.927 62.100 -0.046 0.000 1.141 433 T CB 0.817 69.677 68.868 -0.014 0.000 1.023 433 T HN 0.907 nan 8.240 nan 0.000 0.533 434 G N 0.215 108.973 108.800 -0.071 0.000 3.377 434 G HA2 0.499 4.462 3.960 0.005 0.000 0.257 434 G HA3 0.499 4.462 3.960 0.005 0.000 0.257 434 G C 1.067 175.932 174.900 -0.058 0.000 1.038 434 G CA -0.074 44.972 45.100 -0.091 0.000 0.809 434 G HN 1.818 nan 8.290 nan 0.000 0.526 435 G N -0.189 108.588 108.800 -0.037 0.000 2.157 435 G HA2 -0.239 3.724 3.960 0.005 0.000 0.248 435 G HA3 -0.239 3.724 3.960 0.005 0.000 0.248 435 G C 0.157 175.048 174.900 -0.014 0.000 0.979 435 G CA 0.248 45.330 45.100 -0.030 0.000 0.650 435 G HN 0.480 nan 8.290 nan 0.000 0.529 436 L N 0.426 121.652 121.223 0.004 0.000 2.329 436 L HA 0.440 4.783 4.340 0.005 0.000 0.279 436 L C 0.458 177.339 176.870 0.017 0.000 1.014 436 L CA -0.968 53.890 54.840 0.029 0.000 0.814 436 L CB 1.505 43.610 42.059 0.076 0.000 1.257 436 L HN 0.166 nan 8.230 nan 0.000 0.424 437 N N 3.253 121.965 118.700 0.020 0.000 2.467 437 N HA 0.164 4.907 4.740 0.005 0.000 0.262 437 N C -1.725 173.794 175.510 0.015 0.000 1.234 437 N CA -1.099 51.958 53.050 0.011 0.000 0.952 437 N CB 0.634 39.126 38.487 0.009 0.000 1.158 437 N HN 0.361 nan 8.380 nan 0.000 0.463 438 P HA -0.250 nan 4.420 nan 0.000 0.222 438 P C -0.217 177.088 177.300 0.009 0.000 1.155 438 P CA 1.608 64.707 63.100 -0.001 0.000 0.890 438 P CB -0.070 31.627 31.700 -0.005 0.000 0.790 439 D N -3.660 116.752 120.400 0.020 0.000 2.491 439 D HA 0.080 4.723 4.640 0.005 0.000 0.228 439 D C 0.267 176.605 176.300 0.062 0.000 1.183 439 D CA -0.489 53.531 54.000 0.032 0.000 0.827 439 D CB -0.775 40.039 40.800 0.025 0.000 0.989 439 D HN -0.085 nan 8.370 nan 0.000 0.494 440 N N -0.627 118.122 118.700 0.082 0.000 2.909 440 N HA -0.187 4.556 4.740 0.005 0.000 0.242 440 N C -0.497 175.075 175.510 0.103 0.000 0.975 440 N CA 1.293 54.434 53.050 0.151 0.000 0.921 440 N CB -1.704 36.937 38.487 0.257 0.000 1.112 440 N HN 0.586 nan 8.380 nan 0.000 0.581 441 S N -0.073 115.661 115.700 0.058 0.000 2.616 441 S HA 0.483 4.957 4.470 0.005 0.000 0.277 441 S C 0.235 174.843 174.600 0.014 0.000 1.234 441 S CA -0.844 57.374 58.200 0.031 0.000 1.028 441 S CB 1.461 64.674 63.200 0.022 0.000 0.988 441 S HN 0.126 nan 8.310 nan 0.000 0.522 442 N N 2.710 121.407 118.700 -0.005 0.000 2.365 442 N HA 0.009 4.752 4.740 0.005 0.000 0.265 442 N C -0.663 174.837 175.510 -0.017 0.000 1.288 442 N CA 0.402 53.437 53.050 -0.026 0.000 0.869 442 N CB -0.004 38.452 38.487 -0.053 0.000 1.071 442 N HN 0.689 nan 8.380 nan 0.000 0.480 443 D N 2.522 122.913 120.400 -0.015 0.000 2.435 443 D HA 0.049 4.692 4.640 0.005 0.000 0.230 443 D C 1.148 177.450 176.300 0.003 0.000 1.215 443 D CA -0.465 53.532 54.000 -0.005 0.000 0.947 443 D CB 0.202 41.000 40.800 -0.004 0.000 1.048 443 D HN 0.534 nan 8.370 nan 0.000 0.512 444 I N 0.986 121.559 120.570 0.004 0.000 3.419 444 I HA 0.038 4.211 4.170 0.005 0.000 0.286 444 I C 1.297 177.444 176.117 0.050 0.000 1.268 444 I CA 0.397 61.707 61.300 0.016 0.000 1.414 444 I CB 0.185 38.187 38.000 0.004 0.000 1.074 444 I HN -0.034 nan 8.210 nan 0.000 0.457 445 K N 1.344 121.769 120.400 0.041 0.000 2.078 445 K HA 0.183 4.507 4.320 0.005 0.000 0.203 445 K C 2.093 178.745 176.600 0.085 0.000 1.043 445 K CA 0.950 57.267 56.287 0.051 0.000 0.960 445 K CB -0.418 32.080 32.500 -0.004 0.000 0.761 445 K HN 0.118 nan 8.250 nan 0.000 0.448 446 R N 0.278 120.791 120.500 0.022 0.000 2.127 446 R HA 0.210 4.553 4.340 0.005 0.000 0.217 446 R C 0.258 176.689 176.300 0.219 0.000 1.074 446 R CA 0.271 56.366 56.100 -0.009 0.000 0.991 446 R CB -0.031 30.219 30.300 -0.082 0.000 0.895 446 R HN 0.095 nan 8.270 nan 0.000 0.450 447 R N -0.910 119.682 120.500 0.153 0.000 3.878 447 R HA -0.231 4.112 4.340 0.005 0.000 0.446 447 R C -0.179 176.182 176.300 0.101 0.000 0.241 447 R CA 1.339 57.518 56.100 0.132 0.000 1.411 447 R CB -1.452 28.965 30.300 0.195 0.000 1.019 447 R HN 0.259 nan 8.270 nan 0.000 0.555 448 S N -0.709 115.060 115.700 0.114 0.000 2.570 448 S HA 0.462 4.935 4.470 0.005 0.000 0.286 448 S C -0.405 174.275 174.600 0.133 0.000 1.099 448 S CA -0.799 57.426 58.200 0.042 0.000 0.913 448 S CB 1.557 64.703 63.200 -0.090 0.000 1.085 448 S HN 0.477 nan 8.310 nan 0.000 0.480 449 N N 1.480 120.224 118.700 0.073 0.000 2.203 449 N HA 0.176 4.919 4.740 0.005 0.000 0.207 449 N C -0.657 174.832 175.510 -0.036 0.000 1.130 449 N CA 0.164 53.320 53.050 0.176 0.000 0.861 449 N CB 0.804 39.373 38.487 0.135 0.000 1.005 449 N HN 0.339 nan 8.380 nan 0.000 0.507 450 V N 0.577 120.330 119.914 -0.269 0.000 2.455 450 V HA 0.324 4.447 4.120 0.005 0.000 0.273 450 V C 1.404 177.144 176.094 -0.590 0.000 1.045 450 V CA -0.003 62.044 62.300 -0.423 0.000 0.976 450 V CB 1.167 32.611 31.823 -0.632 0.000 0.993 450 V HN 0.230 nan 8.190 nan 0.000 0.475 451 G N 3.735 112.296 108.800 -0.397 0.000 2.781 451 G HA2 0.181 4.144 3.960 0.005 0.000 0.208 451 G HA3 0.181 4.144 3.960 0.005 0.000 0.208 451 G C 0.475 175.415 174.900 0.068 0.000 1.099 451 G CA 0.423 45.293 45.100 -0.383 0.000 0.776 451 G HN 0.692 nan 8.290 nan 0.000 0.532 452 V N -0.026 119.963 119.914 0.125 0.000 2.775 452 V HA 0.636 4.759 4.120 0.005 0.000 0.299 452 V C -0.216 175.993 176.094 0.191 0.000 1.062 452 V CA -0.995 61.502 62.300 0.329 0.000 1.063 452 V CB 1.471 33.483 31.823 0.315 0.000 0.994 452 V HN -0.077 nan 8.190 nan 0.000 0.483 453 V N 5.504 125.477 119.914 0.098 0.000 2.443 453 V HA 0.467 4.590 4.120 0.005 0.000 0.293 453 V C 0.174 176.468 176.094 0.332 0.000 1.021 453 V CA -0.499 61.846 62.300 0.076 0.000 0.848 453 V CB 1.347 33.024 31.823 -0.243 0.000 0.998 453 V HN 0.867 nan 8.190 nan 0.000 0.424 454 M N 4.216 124.027 119.600 0.352 0.000 2.363 454 M HA 0.625 5.108 4.480 0.005 0.000 0.280 454 M C -0.231 176.266 176.300 0.328 0.000 1.182 454 M CA -0.343 55.138 55.300 0.301 0.000 0.974 454 M CB 1.509 34.214 32.600 0.175 0.000 1.452 454 M HN 0.406 nan 8.290 nan 0.000 0.507 455 L N 0.000 121.358 121.223 0.225 0.000 2.949 455 L HA 0.000 4.343 4.340 0.005 0.000 0.249 455 L CA 0.000 55.003 54.840 0.271 0.000 0.813 455 L CB 0.000 42.205 42.059 0.244 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502