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 2p6g_1_D DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXXHKFWRTQ 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 0.000 176.313 176.300 0.022 0.000 2.045 5 D CA 0.000 54.018 54.000 0.030 0.000 0.868 5 D CB 0.000 40.813 40.800 0.022 0.000 0.688 6 K N 1.856 122.268 120.400 0.021 0.000 2.551 6 K HA 0.286 4.606 4.320 0.000 0.000 0.192 6 K C 1.477 178.087 176.600 0.015 0.000 1.027 6 K CA 0.642 56.936 56.287 0.012 0.000 1.059 6 K CB 0.327 32.834 32.500 0.011 0.000 0.831 6 K HN 0.279 nan 8.250 nan 0.000 0.508 7 A N 1.738 124.583 122.820 0.041 0.000 1.873 7 A HA -0.150 4.170 4.320 0.000 0.000 0.215 7 A C 2.029 179.548 177.584 -0.109 0.000 1.186 7 A CA 1.258 53.341 52.037 0.077 0.000 0.616 7 A CB -0.200 18.924 19.000 0.207 0.000 0.823 7 A HN 0.233 nan 8.150 nan 0.000 0.442 8 K N -0.220 120.128 120.400 -0.087 0.000 2.209 8 K HA -0.149 4.171 4.320 0.000 0.000 0.204 8 K C 2.114 178.630 176.600 -0.141 0.000 1.048 8 K CA 1.513 57.718 56.287 -0.137 0.000 0.940 8 K CB -0.085 32.390 32.500 -0.041 0.000 0.729 8 K HN 0.517 nan 8.250 nan 0.000 0.451 9 K N 0.734 121.078 120.400 -0.094 0.000 1.984 9 K HA -0.121 4.199 4.320 0.000 0.000 0.209 9 K C 1.873 178.409 176.600 -0.106 0.000 1.046 9 K CA 0.949 57.190 56.287 -0.077 0.000 0.934 9 K CB 0.015 32.490 32.500 -0.042 0.000 0.717 9 K HN -0.059 nan 8.250 nan 0.000 0.438 10 L N 1.979 123.137 121.223 -0.109 0.000 2.191 10 L HA -0.127 4.213 4.340 0.000 0.000 0.212 10 L C 2.279 179.022 176.870 -0.212 0.000 1.103 10 L CA 1.628 56.405 54.840 -0.105 0.000 0.769 10 L CB -0.654 41.390 42.059 -0.025 0.000 0.908 10 L HN 0.353 nan 8.230 nan 0.000 0.438 11 E N -0.869 119.068 120.200 -0.439 0.000 2.047 11 E HA -0.210 4.140 4.350 0.000 0.000 0.191 11 E C 1.993 178.406 176.600 -0.313 0.000 0.987 11 E CA 0.873 56.866 56.400 -0.678 0.000 0.799 11 E CB 0.023 29.032 29.700 -1.152 0.000 0.752 11 E HN 0.449 nan 8.360 nan 0.000 0.449 12 N N 0.685 119.259 118.700 -0.211 0.000 2.069 12 N HA -0.177 4.563 4.740 0.000 0.000 0.191 12 N C 2.115 177.574 175.510 -0.085 0.000 1.031 12 N CA 0.962 53.945 53.050 -0.111 0.000 0.852 12 N CB -0.250 38.192 38.487 -0.076 0.000 1.018 12 N HN 0.213 nan 8.380 nan 0.000 0.423 13 L N 0.525 121.696 121.223 -0.088 0.000 2.042 13 L HA -0.179 4.161 4.340 0.000 0.000 0.210 13 L C 2.328 179.153 176.870 -0.075 0.000 1.076 13 L CA 0.659 55.458 54.840 -0.068 0.000 0.749 13 L CB -0.314 41.710 42.059 -0.059 0.000 0.893 13 L HN 0.163 nan 8.230 nan 0.000 0.432 14 L N -0.268 120.902 121.223 -0.089 0.000 2.131 14 L HA -0.226 4.114 4.340 0.000 0.000 0.210 14 L C 2.336 179.155 176.870 -0.085 0.000 1.092 14 L CA 1.800 56.593 54.840 -0.080 0.000 0.759 14 L CB -0.456 41.573 42.059 -0.049 0.000 0.903 14 L HN 0.127 nan 8.230 nan 0.000 0.435 15 K N -0.942 119.416 120.400 -0.070 0.000 2.116 15 K HA -0.028 4.292 4.320 0.000 0.000 0.203 15 K C 2.030 178.603 176.600 -0.044 0.000 1.052 15 K CA 1.240 57.503 56.287 -0.040 0.000 0.952 15 K CB -0.214 32.278 32.500 -0.013 0.000 0.729 15 K HN 0.315 nan 8.250 nan 0.000 0.446 16 L N 0.940 122.136 121.223 -0.045 0.000 2.083 16 L HA -0.175 4.165 4.340 0.000 0.000 0.209 16 L C 2.469 179.308 176.870 -0.052 0.000 1.083 16 L CA 0.660 55.481 54.840 -0.032 0.000 0.752 16 L CB -0.549 41.494 42.059 -0.027 0.000 0.899 16 L HN 0.176 nan 8.230 nan 0.000 0.433 17 L N -0.065 121.102 121.223 -0.093 0.000 2.079 17 L HA -0.237 4.103 4.340 0.000 0.000 0.210 17 L C 2.101 178.805 176.870 -0.277 0.000 1.081 17 L CA 1.840 56.592 54.840 -0.147 0.000 0.752 17 L CB -0.321 41.641 42.059 -0.162 0.000 0.896 17 L HN 0.272 nan 8.230 nan 0.000 0.433 18 Q N -0.454 119.159 119.800 -0.311 0.000 2.204 18 Q HA 0.200 4.540 4.340 0.000 0.000 0.209 18 Q C -0.033 175.966 176.000 -0.002 0.000 0.861 18 Q CA -0.385 55.116 55.803 -0.504 0.000 0.971 18 Q CB 0.405 28.879 28.738 -0.440 0.000 1.095 18 Q HN 0.421 nan 8.270 nan 0.000 0.486 19 L N 2.348 123.599 121.223 0.047 0.000 2.416 19 L HA 0.081 4.421 4.340 0.000 0.000 0.272 19 L C 0.049 177.028 176.870 0.182 0.000 1.161 19 L CA 0.222 55.128 54.840 0.110 0.000 0.845 19 L CB 0.319 42.415 42.059 0.062 0.000 1.119 19 L HN 0.242 nan 8.230 nan 0.000 0.464 20 N N 2.037 120.838 118.700 0.168 0.000 3.710 20 N HA 0.251 4.991 4.740 0.000 0.000 0.336 20 N C -1.434 174.139 175.510 0.105 0.000 1.321 20 N CA -0.696 52.443 53.050 0.149 0.000 0.636 20 N CB 0.407 39.006 38.487 0.186 0.000 3.379 20 N HN 0.512 nan 8.380 nan 0.000 0.492 39 K N -0.023 120.494 120.400 0.197 0.000 2.089 39 K HA -0.192 4.128 4.320 0.000 0.000 0.210 39 K C 1.672 178.375 176.600 0.171 0.000 1.048 39 K CA 2.204 58.583 56.287 0.153 0.000 0.926 39 K CB 0.096 32.660 32.500 0.108 0.000 0.714 39 K HN 0.173 nan 8.250 nan 0.000 0.448 40 F N -0.301 119.663 119.950 0.023 0.000 2.104 40 F HA -0.058 4.470 4.527 0.000 0.000 0.288 40 F C 1.760 177.548 175.800 -0.021 0.000 1.107 40 F CA 0.945 58.894 58.000 -0.084 0.000 1.208 40 F CB -0.638 38.202 39.000 -0.266 0.000 1.033 40 F HN 0.011 nan 8.300 nan 0.000 0.478 41 W N 1.168 122.393 121.300 -0.125 0.000 2.387 41 W HA -0.094 4.566 4.660 0.000 0.000 0.272 41 W C 2.388 178.803 176.519 -0.172 0.000 1.224 41 W CA 0.805 58.003 57.345 -0.244 0.000 1.210 41 W CB -0.292 29.205 29.460 0.061 0.000 1.125 41 W HN -0.054 nan 8.180 nan 0.000 0.572 42 R N -0.511 120.077 120.500 0.147 0.000 2.241 42 R HA -0.087 4.253 4.340 0.000 0.000 0.224 42 R C 1.218 177.523 176.300 0.010 0.000 1.101 42 R CA 1.479 57.631 56.100 0.087 0.000 0.995 42 R CB -0.582 29.784 30.300 0.109 0.000 0.870 42 R HN 0.078 nan 8.270 nan 0.000 0.463 43 T N -1.802 112.711 114.554 -0.069 0.000 3.316 43 T HA 0.294 4.644 4.350 0.000 0.000 0.253 43 T C -0.303 174.312 174.700 -0.142 0.000 0.995 43 T CA -0.681 61.368 62.100 -0.085 0.000 1.031 43 T CB 0.545 69.374 68.868 -0.065 0.000 1.125 43 T HN -0.190 nan 8.240 nan 0.000 0.539 44 Q N 1.784 121.526 119.800 -0.097 0.000 2.416 44 Q HA 0.394 4.734 4.340 0.000 0.000 0.281 44 Q C -2.963 172.991 176.000 -0.077 0.000 1.067 44 Q CA -2.201 53.562 55.803 -0.067 0.000 0.809 44 Q CB 2.535 31.285 28.738 0.020 0.000 1.418 44 Q HN 0.084 nan 8.270 nan 0.000 0.411 45 P HA 0.057 nan 4.420 nan 0.000 0.241 45 P C -0.474 176.651 177.300 -0.292 0.000 1.760 45 P CA 0.168 63.118 63.100 -0.249 0.000 1.081 45 P CB -0.385 31.124 31.700 -0.319 0.000 1.975 46 V N -1.351 118.473 119.914 -0.150 0.000 2.841 46 V HA 0.451 4.571 4.120 0.000 0.000 0.310 46 V C 0.121 176.136 176.094 -0.132 0.000 1.090 46 V CA -1.590 60.637 62.300 -0.122 0.000 0.930 46 V CB 2.401 34.176 31.823 -0.080 0.000 1.014 46 V HN 0.068 nan 8.190 nan 0.000 0.425 47 K N 2.221 122.538 120.400 -0.138 0.000 2.511 47 K HA 0.025 4.345 4.320 0.000 0.000 0.280 47 K C -0.299 176.157 176.600 -0.241 0.000 1.008 47 K CA 0.207 56.398 56.287 -0.159 0.000 1.050 47 K CB 0.489 32.902 32.500 -0.144 0.000 0.889 47 K HN 0.964 nan 8.250 nan 0.000 0.484 48 D N 2.718 123.003 120.400 -0.192 0.000 2.348 48 D HA 0.099 4.739 4.640 0.000 0.000 0.249 48 D C 0.939 177.112 176.300 -0.211 0.000 1.110 48 D CA -0.482 53.389 54.000 -0.214 0.000 0.967 48 D CB 0.533 41.291 40.800 -0.069 0.000 1.139 48 D HN 0.397 nan 8.370 nan 0.000 0.466 49 F N 0.306 120.225 119.950 -0.052 0.000 2.075 49 F HA -0.137 4.390 4.527 0.000 0.000 0.297 49 F C 2.097 177.873 175.800 -0.040 0.000 1.113 49 F CA 1.584 59.555 58.000 -0.047 0.000 1.218 49 F CB -0.342 38.629 39.000 -0.050 0.000 0.984 49 F HN 0.446 nan 8.300 nan 0.000 0.472 50 D N -0.094 120.403 120.400 0.160 0.000 2.178 50 D HA -0.190 4.450 4.640 0.000 0.000 0.202 50 D C 0.817 177.134 176.300 0.029 0.000 0.974 50 D CA 0.399 54.444 54.000 0.075 0.000 0.841 50 D CB -1.009 39.825 40.800 0.057 0.000 0.953 50 D HN 0.338 nan 8.370 nan 0.000 0.478 51 E N 0.915 121.120 120.200 0.008 0.000 2.603 51 E HA -0.088 4.262 4.350 0.000 0.000 0.242 51 E C -0.407 176.175 176.600 -0.030 0.000 1.083 51 E CA -0.261 56.126 56.400 -0.021 0.000 0.950 51 E CB 0.287 29.961 29.700 -0.044 0.000 0.952 51 E HN -0.089 nan 8.360 nan 0.000 0.498 52 K N 3.532 123.916 120.400 -0.027 0.000 2.249 52 K HA 0.146 4.466 4.320 0.000 0.000 0.280 52 K C -1.207 175.366 176.600 -0.045 0.000 1.033 52 K CA -0.557 55.711 56.287 -0.032 0.000 0.946 52 K CB 1.280 33.765 32.500 -0.025 0.000 1.005 52 K HN 0.287 nan 8.250 nan 0.000 0.469 53 V N 6.168 126.050 119.914 -0.053 0.000 2.455 53 V HA 0.034 4.154 4.120 0.000 0.000 0.273 53 V C 1.158 177.217 176.094 -0.059 0.000 1.045 53 V CA -0.322 61.937 62.300 -0.068 0.000 0.976 53 V CB 0.980 32.755 31.823 -0.081 0.000 0.993 53 V HN 0.696 nan 8.190 nan 0.000 0.475 54 V N 3.347 123.224 119.914 -0.061 0.000 2.379 54 V HA 0.088 4.208 4.120 0.000 0.000 0.243 54 V C 0.846 176.907 176.094 -0.055 0.000 1.035 54 V CA 1.217 63.487 62.300 -0.050 0.000 1.035 54 V CB -0.051 31.744 31.823 -0.046 0.000 0.673 54 V HN 0.953 nan 8.190 nan 0.000 0.457 55 E N -0.187 119.970 120.200 -0.072 0.000 2.321 55 E HA 0.272 4.622 4.350 0.000 0.000 0.278 55 E C -1.114 175.411 176.600 -0.125 0.000 0.902 55 E CA -0.549 55.805 56.400 -0.077 0.000 0.758 55 E CB 1.802 31.465 29.700 -0.062 0.000 1.213 55 E HN 0.413 nan 8.360 nan 0.000 0.426 56 E N 1.331 121.454 120.200 -0.128 0.000 2.360 56 E HA 0.488 4.838 4.350 0.000 0.000 0.269 56 E C 0.063 176.489 176.600 -0.289 0.000 1.022 56 E CA 0.016 56.275 56.400 -0.235 0.000 0.887 56 E CB 1.416 31.060 29.700 -0.094 0.000 0.990 56 E HN 0.676 nan 8.360 nan 0.000 0.426 57 G N 2.667 111.083 108.800 -0.640 0.000 2.321 57 G HA2 0.154 4.114 3.960 0.000 0.000 0.298 57 G HA3 0.154 4.114 3.960 0.000 0.000 0.298 57 G C -3.101 171.539 174.900 -0.434 0.000 1.385 57 G CA -1.116 43.748 45.100 -0.394 0.000 0.856 57 G HN 0.226 nan 8.290 nan 0.000 0.584 58 P HA 0.257 nan 4.420 nan 0.000 0.268 58 P C 0.864 178.174 177.300 0.016 0.000 1.208 58 P CA -0.341 62.872 63.100 0.188 0.000 0.777 58 P CB 0.693 32.551 31.700 0.264 0.000 0.875 59 I N -0.414 120.173 120.570 0.029 0.000 2.556 59 I HA 0.041 4.211 4.170 0.000 0.000 0.251 59 I C 0.600 176.698 176.117 -0.032 0.000 1.105 59 I CA 1.146 62.424 61.300 -0.038 0.000 1.436 59 I CB -0.710 37.248 38.000 -0.071 0.000 1.139 59 I HN 0.278 nan 8.210 nan 0.000 0.438 60 D N 3.228 123.618 120.400 -0.016 0.000 2.389 60 D HA 0.084 4.724 4.640 0.000 0.000 0.247 60 D C 0.160 176.427 176.300 -0.056 0.000 1.128 60 D CA -0.050 53.934 54.000 -0.028 0.000 0.884 60 D CB 0.867 41.666 40.800 -0.001 0.000 1.194 60 D HN 0.245 nan 8.370 nan 0.000 0.441 61 K N 2.038 122.402 120.400 -0.059 0.000 2.412 61 K HA 0.278 4.598 4.320 0.000 0.000 0.281 61 K C -2.358 174.161 176.600 -0.136 0.000 1.027 61 K CA -1.293 54.947 56.287 -0.078 0.000 0.989 61 K CB -0.298 32.169 32.500 -0.056 0.000 0.935 61 K HN 0.054 nan 8.250 nan 0.000 0.475 62 P HA -0.071 nan 4.420 nan 0.000 0.263 62 P C -0.826 176.274 177.300 -0.332 0.000 1.175 62 P CA 0.398 63.312 63.100 -0.309 0.000 0.761 62 P CB 0.423 31.988 31.700 -0.225 0.000 0.794 63 K N 0.860 120.909 120.400 -0.583 0.000 2.346 63 K HA 0.740 5.060 4.320 0.000 0.000 0.238 63 K C -0.219 176.142 176.600 -0.398 0.000 1.039 63 K CA -0.750 55.330 56.287 -0.345 0.000 0.861 63 K CB 1.928 34.395 32.500 -0.055 0.000 1.278 63 K HN 0.461 nan 8.250 nan 0.000 0.460 64 T N -2.634 111.954 114.554 0.056 0.000 2.883 64 T HA 0.298 4.648 4.350 0.000 0.000 0.296 64 T C -2.617 172.303 174.700 0.368 0.000 1.117 64 T CA -1.957 60.274 62.100 0.218 0.000 1.006 64 T CB 1.683 70.602 68.868 0.083 0.000 1.191 64 T HN 0.174 nan 8.240 nan 0.000 0.508 65 P HA 0.092 nan 4.420 nan 0.000 0.261 65 P C 0.617 177.985 177.300 0.113 0.000 1.288 65 P CA 0.627 63.837 63.100 0.183 0.000 0.751 65 P CB 0.060 31.838 31.700 0.131 0.000 1.103 66 E N -1.138 119.132 120.200 0.117 0.000 2.453 66 E HA 0.002 4.352 4.350 0.000 0.000 0.211 66 E C 0.952 177.598 176.600 0.076 0.000 0.897 66 E CA 0.331 56.776 56.400 0.075 0.000 1.063 66 E CB 0.064 29.798 29.700 0.056 0.000 1.080 66 E HN 0.163 nan 8.360 nan 0.000 0.512 67 D N 0.515 120.979 120.400 0.107 0.000 2.269 67 D HA -0.001 4.639 4.640 0.000 0.000 0.208 67 D C 0.440 176.799 176.300 0.100 0.000 0.963 67 D CA 0.562 54.621 54.000 0.099 0.000 0.864 67 D CB 0.353 41.221 40.800 0.113 0.000 0.936 67 D HN 0.182 nan 8.370 nan 0.000 0.505 68 I N 0.048 120.682 120.570 0.106 0.000 2.460 68 I HA 0.161 4.331 4.170 0.000 0.000 0.298 68 I C 0.811 176.945 176.117 0.029 0.000 0.989 68 I CA -0.672 60.668 61.300 0.066 0.000 1.173 68 I CB 1.864 39.896 38.000 0.052 0.000 1.338 68 I HN -0.366 nan 8.210 nan 0.000 0.456 69 S N 2.069 117.775 115.700 0.009 0.000 2.598 69 S HA 0.014 4.484 4.470 0.000 0.000 0.256 69 S C 0.626 175.214 174.600 -0.020 0.000 1.350 69 S CA -0.247 57.950 58.200 -0.004 0.000 0.984 69 S CB 0.369 63.563 63.200 -0.010 0.000 0.930 69 S HN 0.771 nan 8.310 nan 0.000 0.577 70 D N -0.003 120.384 120.400 -0.021 0.000 2.469 70 D HA 0.085 4.725 4.640 0.000 0.000 0.213 70 D C -0.381 175.895 176.300 -0.039 0.000 1.135 70 D CA 0.017 53.999 54.000 -0.030 0.000 0.834 70 D CB 0.359 41.148 40.800 -0.019 0.000 1.009 70 D HN 0.526 nan 8.370 nan 0.000 0.507 71 K N 1.627 122.005 120.400 -0.037 0.000 2.156 71 K HA 0.486 4.806 4.320 0.000 0.000 0.271 71 K C -2.639 173.919 176.600 -0.070 0.000 0.995 71 K CA -1.642 54.625 56.287 -0.033 0.000 0.890 71 K CB 1.450 33.945 32.500 -0.007 0.000 1.073 71 K HN -0.204 nan 8.250 nan 0.000 0.454 72 P HA 0.044 nan 4.420 nan 0.000 0.271 72 P C -0.378 176.894 177.300 -0.047 0.000 1.216 72 P CA -0.285 62.703 63.100 -0.187 0.000 0.771 72 P CB 0.620 32.240 31.700 -0.133 0.000 0.864 73 L N 5.671 126.834 121.223 -0.100 0.000 2.485 73 L HA 0.115 4.455 4.340 0.000 0.000 0.275 73 L C -1.438 175.632 176.870 0.332 0.000 1.207 73 L CA -1.471 53.428 54.840 0.098 0.000 0.855 73 L CB -0.350 41.740 42.059 0.051 0.000 1.114 73 L HN 0.287 nan 8.230 nan 0.000 0.485 74 P HA 0.031 nan 4.420 nan 0.000 0.263 74 P C -0.781 176.617 177.300 0.163 0.000 1.247 74 P CA 0.100 63.303 63.100 0.173 0.000 0.876 74 P CB -0.133 31.627 31.700 0.099 0.000 0.928 75 L N 1.913 123.219 121.223 0.138 0.000 2.375 75 L HA 0.489 4.829 4.340 0.000 0.000 0.268 75 L C 0.311 177.198 176.870 0.028 0.000 1.058 75 L CA -1.391 53.438 54.840 -0.018 0.000 0.803 75 L CB 0.439 42.278 42.059 -0.367 0.000 1.212 75 L HN 0.058 nan 8.230 nan 0.000 0.451 76 L N 1.636 122.901 121.223 0.069 0.000 2.516 76 L HA -0.013 4.327 4.340 0.000 0.000 0.288 76 L C 0.927 177.870 176.870 0.122 0.000 1.246 76 L CA 0.077 54.998 54.840 0.135 0.000 0.844 76 L CB 0.593 42.777 42.059 0.207 0.000 1.106 76 L HN 0.950 nan 8.230 nan 0.000 0.509 77 S N 1.115 116.826 115.700 0.019 0.000 2.525 77 S HA 0.394 4.864 4.470 0.000 0.000 0.285 77 S C 0.784 175.257 174.600 -0.213 0.000 1.283 77 S CA -0.116 58.046 58.200 -0.063 0.000 1.072 77 S CB 1.010 64.176 63.200 -0.056 0.000 0.867 77 S HN 1.074 nan 8.310 nan 0.000 0.492 78 S N 0.887 116.428 115.700 -0.266 0.000 2.163 78 S HA -0.053 4.417 4.470 0.000 0.000 0.255 78 S C 0.040 174.249 174.600 -0.651 0.000 1.361 78 S CA 0.097 58.013 58.200 -0.473 0.000 1.162 78 S CB -2.420 nan 63.200 nan 0.000 1.460 78 S HN 0.714 nan 8.310 nan 0.000 0.653 79 F N 1.397 121.268 119.950 -0.132 0.000 2.579 79 F HA 0.695 5.222 4.527 0.000 0.000 0.324 79 F C 0.204 175.885 175.800 -0.200 0.000 1.058 79 F CA -0.328 57.559 58.000 -0.188 0.000 0.944 79 F CB 1.704 40.543 39.000 -0.269 0.000 1.245 79 F HN 0.366 nan 8.300 nan 0.000 0.477 80 E N 0.324 120.524 120.200 -0.000 0.000 2.366 80 E HA 0.350 4.700 4.350 0.000 0.000 0.278 80 E C -1.996 174.537 176.600 -0.112 0.000 0.923 80 E CA -1.014 55.352 56.400 -0.055 0.000 0.761 80 E CB 1.533 31.247 29.700 0.024 0.000 1.231 80 E HN 0.523 nan 8.360 nan 0.000 0.443 81 W N 1.463 122.786 121.300 0.038 0.000 2.049 81 W HA 0.450 5.110 4.660 0.000 0.000 0.356 81 W C 0.200 176.735 176.519 0.028 0.000 1.323 81 W CA 0.014 57.370 57.345 0.019 0.000 1.336 81 W CB 0.980 30.441 29.460 0.001 0.000 1.176 81 W HN 0.750 nan 8.180 nan 0.000 0.623 82 C N -0.892 118.592 119.300 0.307 0.000 3.113 82 C HA 0.636 5.096 4.460 0.000 0.000 0.376 82 C C -0.324 174.774 174.990 0.181 0.000 1.077 82 C CA -1.161 57.971 59.018 0.190 0.000 1.253 82 C CB 0.518 28.338 27.740 0.133 0.000 1.637 82 C HN 0.542 nan 8.230 nan 0.000 0.535 83 S N 1.572 117.354 115.700 0.137 0.000 2.580 83 S HA 0.643 5.113 4.470 0.000 0.000 0.274 83 S C -0.297 174.389 174.600 0.144 0.000 1.329 83 S CA -0.155 58.126 58.200 0.135 0.000 1.036 83 S CB 0.422 63.675 63.200 0.088 0.000 0.919 83 S HN 0.636 nan 8.310 nan 0.000 0.515 84 I N 2.445 123.130 120.570 0.190 0.000 2.382 84 I HA 0.210 4.380 4.170 0.000 0.000 0.286 84 I C -0.259 175.953 176.117 0.158 0.000 1.002 84 I CA -0.438 60.963 61.300 0.169 0.000 1.135 84 I CB 1.528 39.657 38.000 0.216 0.000 1.288 84 I HN 0.462 nan 8.210 nan 0.000 0.448 85 D N 5.578 126.048 120.400 0.116 0.000 2.339 85 D HA 0.133 4.773 4.640 0.000 0.000 0.256 85 D C 0.984 177.322 176.300 0.064 0.000 1.214 85 D CA 0.048 54.136 54.000 0.146 0.000 0.877 85 D CB 1.318 42.187 40.800 0.115 0.000 1.111 85 D HN 0.278 nan 8.370 nan 0.000 0.478 86 V N 4.119 124.019 119.914 -0.022 0.000 2.255 86 V HA -0.235 3.885 4.120 0.000 0.000 0.247 86 V C 1.864 177.923 176.094 -0.059 0.000 1.051 86 V CA 1.770 63.977 62.300 -0.155 0.000 1.018 86 V CB -0.437 31.087 31.823 -0.499 0.000 0.641 86 V HN 0.662 nan 8.190 nan 0.000 0.445 87 D N 0.185 120.590 120.400 0.008 0.000 2.203 87 D HA -0.156 4.484 4.640 0.000 0.000 0.199 87 D C 1.166 177.491 176.300 0.041 0.000 0.997 87 D CA 0.949 54.980 54.000 0.052 0.000 0.863 87 D CB -0.398 40.474 40.800 0.119 0.000 0.928 87 D HN 0.434 nan 8.370 nan 0.000 0.458 88 N N 1.294 120.016 118.700 0.037 0.000 2.406 88 N HA -0.067 4.673 4.740 0.000 0.000 0.265 88 N C 0.906 176.417 175.510 0.002 0.000 1.203 88 N CA 0.032 53.095 53.050 0.021 0.000 0.945 88 N CB 1.071 39.569 38.487 0.020 0.000 1.165 88 N HN -0.172 nan 8.380 nan 0.000 0.485 89 K N 4.595 125.002 120.400 0.013 0.000 2.107 89 K HA -0.248 4.072 4.320 0.000 0.000 0.211 89 K C 0.999 177.585 176.600 -0.023 0.000 1.049 89 K CA 1.886 58.182 56.287 0.015 0.000 0.927 89 K CB 0.056 32.575 32.500 0.032 0.000 0.714 89 K HN 0.568 nan 8.250 nan 0.000 0.452 90 K N 0.090 120.472 120.400 -0.028 0.000 1.984 90 K HA -0.120 4.200 4.320 0.000 0.000 0.209 90 K C 2.532 179.071 176.600 -0.102 0.000 1.046 90 K CA 1.871 58.126 56.287 -0.053 0.000 0.934 90 K CB -0.257 32.225 32.500 -0.029 0.000 0.717 90 K HN 0.251 nan 8.250 nan 0.000 0.438 91 Q N 0.635 120.388 119.800 -0.078 0.000 2.124 91 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 91 Q C 2.177 178.071 176.000 -0.177 0.000 0.977 91 Q CA 1.012 56.757 55.803 -0.096 0.000 0.850 91 Q CB -0.112 28.604 28.738 -0.036 0.000 0.901 91 Q HN 0.171 nan 8.270 nan 0.000 0.429 92 L N 1.205 122.326 121.223 -0.170 0.000 1.961 92 L HA -0.242 4.098 4.340 0.000 0.000 0.210 92 L C 2.318 178.885 176.870 -0.505 0.000 1.072 92 L CA 2.354 57.055 54.840 -0.231 0.000 0.749 92 L CB -0.685 41.327 42.059 -0.078 0.000 0.889 92 L HN 0.240 nan 8.230 nan 0.000 0.432 93 E N -0.861 118.978 120.200 -0.602 0.000 2.136 93 E HA -0.358 3.992 4.350 0.000 0.000 0.202 93 E C 1.864 177.817 176.600 -1.079 0.000 1.019 93 E CA 1.990 57.599 56.400 -1.317 0.000 0.819 93 E CB -0.376 29.022 29.700 -0.503 0.000 0.739 93 E HN 0.620 nan 8.360 nan 0.000 0.458 94 D N -0.642 119.446 120.400 -0.521 0.000 2.178 94 D HA -0.125 4.515 4.640 0.000 0.000 0.201 94 D C 1.857 177.960 176.300 -0.330 0.000 0.980 94 D CA 1.098 54.907 54.000 -0.317 0.000 0.842 94 D CB 0.110 40.799 40.800 -0.185 0.000 0.948 94 D HN 0.157 nan 8.370 nan 0.000 0.472 95 V N 0.636 120.271 119.914 -0.465 0.000 2.244 95 V HA -0.206 3.914 4.120 0.000 0.000 0.244 95 V C 2.194 178.061 176.094 -0.379 0.000 1.042 95 V CA 1.753 63.712 62.300 -0.567 0.000 1.006 95 V CB -0.844 30.407 31.823 -0.954 0.000 0.641 95 V HN 0.305 nan 8.190 nan 0.000 0.446 96 F N -0.107 119.741 119.950 -0.170 0.000 2.641 96 F HA 0.056 4.583 4.527 0.000 0.000 0.298 96 F C 1.854 177.741 175.800 0.146 0.000 1.146 96 F CA 0.275 58.348 58.000 0.122 0.000 1.464 96 F CB -1.746 37.495 39.000 0.402 0.000 1.101 96 F HN -0.028 nan 8.300 nan 0.000 0.585 97 V N 0.845 120.914 119.914 0.259 0.000 2.346 97 V HA -0.206 3.914 4.120 0.000 0.000 0.244 97 V C 2.514 178.717 176.094 0.180 0.000 1.037 97 V CA 1.536 63.983 62.300 0.244 0.000 1.029 97 V CB -0.623 31.261 31.823 0.102 0.000 0.663 97 V HN 0.470 nan 8.190 nan 0.000 0.454 98 L N -0.319 120.965 121.223 0.102 0.000 2.079 98 L HA -0.155 4.185 4.340 0.000 0.000 0.210 98 L C 2.088 179.059 176.870 0.169 0.000 1.081 98 L CA 1.976 56.887 54.840 0.117 0.000 0.752 98 L CB -0.474 41.623 42.059 0.064 0.000 0.896 98 L HN 0.184 nan 8.230 nan 0.000 0.433 99 L N -0.910 120.451 121.223 0.230 0.000 2.049 99 L HA -0.089 4.251 4.340 0.000 0.000 0.203 99 L C 2.123 179.248 176.870 0.424 0.000 1.074 99 L CA 1.010 56.092 54.840 0.404 0.000 0.749 99 L CB -0.940 41.384 42.059 0.441 0.000 0.907 99 L HN 0.284 nan 8.230 nan 0.000 0.439 100 N N 0.430 119.375 118.700 0.408 0.000 2.430 100 N HA -0.173 4.567 4.740 0.000 0.000 0.186 100 N C 1.450 177.074 175.510 0.191 0.000 1.032 100 N CA 1.041 54.272 53.050 0.301 0.000 0.893 100 N CB -0.036 38.608 38.487 0.261 0.000 0.957 100 N HN 0.488 nan 8.380 nan 0.000 0.442 101 E N -0.687 119.610 120.200 0.162 0.000 2.431 101 E HA 0.173 4.523 4.350 0.000 0.000 0.200 101 E C 0.579 177.189 176.600 0.016 0.000 0.995 101 E CA 0.099 56.541 56.400 0.070 0.000 0.915 101 E CB 0.330 30.063 29.700 0.055 0.000 0.930 101 E HN 0.375 nan 8.360 nan 0.000 0.496 102 N N -0.738 117.999 118.700 0.062 0.000 2.168 102 N HA 0.015 4.755 4.740 0.000 0.000 0.216 102 N C 0.907 176.439 175.510 0.036 0.000 1.259 102 N CA 0.018 53.066 53.050 -0.003 0.000 0.902 102 N CB 0.408 38.861 38.487 -0.057 0.000 1.079 102 N HN 0.069 nan 8.380 nan 0.000 0.507 103 Y N 2.192 122.499 120.300 0.013 0.000 2.293 103 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 103 Y C 0.979 176.898 175.900 0.031 0.000 1.137 103 Y CA 0.791 58.864 58.100 -0.045 0.000 1.202 103 Y CB 0.369 38.651 38.460 -0.296 0.000 0.990 103 Y HN -0.270 nan 8.280 nan 0.000 0.537 104 V N 1.973 122.024 119.914 0.229 0.000 2.530 104 V HA -0.018 4.102 4.120 0.000 0.000 0.282 104 V C 0.900 176.983 176.094 -0.019 0.000 1.048 104 V CA -0.509 61.844 62.300 0.088 0.000 0.997 104 V CB 1.312 32.995 31.823 -0.233 0.000 0.987 104 V HN 0.268 nan 8.190 nan 0.000 0.477 105 E N 2.740 122.941 120.200 0.001 0.000 2.006 105 E HA -0.120 4.230 4.350 0.000 0.000 0.192 105 E C 0.614 177.183 176.600 -0.052 0.000 0.993 105 E CA 0.890 57.282 56.400 -0.015 0.000 0.808 105 E CB -0.021 29.695 29.700 0.026 0.000 0.764 105 E HN 0.872 nan 8.360 nan 0.000 0.449 106 D N 0.246 120.604 120.400 -0.071 0.000 2.343 106 D HA 0.024 4.664 4.640 0.000 0.000 0.255 106 D C 1.020 177.236 176.300 -0.142 0.000 1.187 106 D CA 0.010 53.959 54.000 -0.085 0.000 0.875 106 D CB 0.787 41.550 40.800 -0.063 0.000 1.136 106 D HN -0.125 nan 8.370 nan 0.000 0.469 107 R N 2.327 122.766 120.500 -0.101 0.000 2.148 107 R HA -0.053 4.287 4.340 0.000 0.000 0.227 107 R C 0.137 176.374 176.300 -0.105 0.000 1.103 107 R CA 0.979 57.017 56.100 -0.103 0.000 0.983 107 R CB 0.326 30.585 30.300 -0.067 0.000 0.874 107 R HN 0.501 nan 8.270 nan 0.000 0.451 108 D N -0.567 119.781 120.400 -0.087 0.000 2.424 108 D HA 0.112 4.752 4.640 0.000 0.000 0.220 108 D C 0.561 176.824 176.300 -0.061 0.000 1.150 108 D CA 0.162 54.125 54.000 -0.062 0.000 0.831 108 D CB 1.096 41.876 40.800 -0.034 0.000 0.981 108 D HN 0.248 nan 8.370 nan 0.000 0.500 109 A N 0.164 122.907 122.820 -0.128 0.000 2.168 109 A HA 0.293 4.613 4.320 0.000 0.000 0.215 109 A C 1.919 179.540 177.584 0.062 0.000 1.152 109 A CA 1.156 53.140 52.037 -0.088 0.000 0.716 109 A CB -0.183 18.636 19.000 -0.302 0.000 0.794 109 A HN 0.300 nan 8.150 nan 0.000 0.465 110 G N -2.077 106.726 108.800 0.005 0.000 2.176 110 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 110 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 110 G C 0.067 175.094 174.900 0.212 0.000 0.979 110 G CA 0.414 45.584 45.100 0.116 0.000 0.641 110 G HN 1.557 nan 8.290 nan 0.000 0.530 111 F N -0.959 118.994 119.950 0.005 0.000 2.601 111 F HA 0.892 5.419 4.527 0.000 0.000 0.309 111 F C -0.417 175.263 175.800 -0.202 0.000 1.089 111 F CA -1.809 56.139 58.000 -0.087 0.000 0.940 111 F CB 1.190 40.189 39.000 -0.002 0.000 1.273 111 F HN 0.070 nan 8.300 nan 0.000 0.450 112 R N 1.795 122.185 120.500 -0.184 0.000 2.854 112 R HA 0.504 4.844 4.340 0.000 0.000 0.271 112 R C -1.509 174.607 176.300 -0.307 0.000 0.996 112 R CA -1.084 54.884 56.100 -0.221 0.000 0.961 112 R CB 2.245 32.493 30.300 -0.086 0.000 1.182 112 R HN 0.652 nan 8.270 nan 0.000 0.479 113 F N 1.172 120.931 119.950 -0.318 0.000 2.506 113 F HA 0.050 4.577 4.527 0.000 0.000 0.351 113 F C 1.304 176.975 175.800 -0.215 0.000 1.136 113 F CA 0.650 58.460 58.000 -0.316 0.000 1.298 113 F CB 0.487 39.263 39.000 -0.373 0.000 1.145 113 F HN 0.329 nan 8.300 nan 0.000 0.593 114 N N 4.006 122.654 118.700 -0.087 0.000 2.844 114 N HA 0.104 4.844 4.740 0.000 0.000 0.268 114 N C -1.449 173.941 175.510 -0.200 0.000 1.574 114 N CA -0.302 52.687 53.050 -0.102 0.000 0.838 114 N CB 0.178 38.618 38.487 -0.079 0.000 1.177 114 N HN 0.524 nan 8.380 nan 0.000 0.495 115 Y N 1.337 121.578 120.300 -0.098 0.000 2.569 115 Y HA -0.025 4.525 4.550 0.000 0.000 0.332 115 Y C 1.721 177.387 175.900 -0.390 0.000 1.120 115 Y CA 0.010 57.937 58.100 -0.287 0.000 1.416 115 Y CB 0.713 39.087 38.460 -0.143 0.000 1.210 115 Y HN 0.237 nan 8.280 nan 0.000 0.528 116 T N 0.828 115.285 114.554 -0.161 0.000 2.899 116 T HA 0.177 4.527 4.350 0.000 0.000 0.284 116 T C 1.064 175.692 174.700 -0.119 0.000 1.004 116 T CA -0.798 61.167 62.100 -0.226 0.000 1.043 116 T CB 1.173 70.007 68.868 -0.056 0.000 1.013 116 T HN 0.790 nan 8.240 nan 0.000 0.518 117 K N 1.092 121.440 120.400 -0.087 0.000 2.148 117 K HA -0.068 4.252 4.320 0.000 0.000 0.204 117 K C 1.696 178.443 176.600 0.245 0.000 1.050 117 K CA 1.416 57.906 56.287 0.339 0.000 0.942 117 K CB -0.168 32.604 32.500 0.453 0.000 0.724 117 K HN 0.620 nan 8.250 nan 0.000 0.446 118 E N 0.656 120.944 120.200 0.148 0.000 2.110 118 E HA -0.126 4.224 4.350 0.000 0.000 0.193 118 E C 1.588 178.287 176.600 0.165 0.000 0.988 118 E CA 1.176 57.655 56.400 0.132 0.000 0.804 118 E CB -0.310 29.440 29.700 0.083 0.000 0.745 118 E HN 0.385 nan 8.360 nan 0.000 0.458 119 F N 0.103 120.057 119.950 0.006 0.000 2.046 119 F HA -0.195 4.332 4.527 0.000 0.000 0.297 119 F C 1.723 177.549 175.800 0.042 0.000 1.123 119 F CA 1.563 59.547 58.000 -0.026 0.000 1.199 119 F CB -0.390 38.507 39.000 -0.171 0.000 0.972 119 F HN -0.002 nan 8.300 nan 0.000 0.474 120 F N 0.267 120.264 119.950 0.078 0.000 2.234 120 F HA -0.177 4.350 4.527 0.000 0.000 0.299 120 F C 2.277 178.008 175.800 -0.115 0.000 1.087 120 F CA 1.153 59.068 58.000 -0.142 0.000 1.340 120 F CB -0.784 38.159 39.000 -0.094 0.000 1.031 120 F HN 0.078 nan 8.300 nan 0.000 0.500 121 N N -0.360 118.433 118.700 0.153 0.000 2.149 121 N HA -0.263 4.477 4.740 0.000 0.000 0.188 121 N C 1.545 177.105 175.510 0.084 0.000 1.019 121 N CA 1.567 54.663 53.050 0.077 0.000 0.857 121 N CB -0.371 38.181 38.487 0.107 0.000 0.997 121 N HN 0.428 nan 8.380 nan 0.000 0.426 122 W N 0.700 121.938 121.300 -0.103 0.000 2.444 122 W HA 0.183 4.843 4.660 0.000 0.000 0.308 122 W C 2.259 178.720 176.519 -0.096 0.000 1.183 122 W CA 1.790 59.079 57.345 -0.093 0.000 1.340 122 W CB -0.779 28.569 29.460 -0.188 0.000 1.138 122 W HN 0.078 nan 8.180 nan 0.000 0.510 123 A N 0.754 123.439 122.820 -0.224 0.000 1.858 123 A HA -0.164 4.156 4.320 0.000 0.000 0.216 123 A C 2.079 179.551 177.584 -0.186 0.000 1.190 123 A CA 2.079 53.872 52.037 -0.406 0.000 0.617 123 A CB -1.187 17.633 19.000 -0.301 0.000 0.827 123 A HN 0.394 nan 8.150 nan 0.000 0.443 124 L N -1.216 119.957 121.223 -0.083 0.000 2.313 124 L HA 0.013 4.353 4.340 0.000 0.000 0.214 124 L C 1.265 178.022 176.870 -0.187 0.000 1.119 124 L CA 0.644 55.478 54.840 -0.011 0.000 0.809 124 L CB -0.254 41.829 42.059 0.040 0.000 0.933 124 L HN 0.152 nan 8.230 nan 0.000 0.449 125 K N 1.746 121.924 120.400 -0.369 0.000 3.173 125 K HA 0.122 4.442 4.320 0.000 0.000 0.255 125 K C 0.317 176.680 176.600 -0.395 0.000 1.235 125 K CA -0.097 55.829 56.287 -0.602 0.000 1.250 125 K CB 0.153 32.390 32.500 -0.439 0.000 1.382 125 K HN 0.223 nan 8.250 nan 0.000 0.421 126 S N 0.334 115.922 115.700 -0.188 0.000 2.584 126 S HA 0.396 4.866 4.470 0.000 0.000 0.273 126 S C -2.579 172.036 174.600 0.025 0.000 1.311 126 S CA -1.423 56.666 58.200 -0.186 0.000 1.034 126 S CB 1.126 64.368 63.200 0.070 0.000 0.939 126 S HN 0.003 nan 8.310 nan 0.000 0.513 127 P HA 0.220 nan 4.420 nan 0.000 0.265 127 P C 0.985 178.341 177.300 0.094 0.000 1.187 127 P CA 1.375 64.507 63.100 0.053 0.000 0.766 127 P CB 0.051 31.777 31.700 0.043 0.000 0.820 128 G N 1.409 110.218 108.800 0.015 0.000 2.143 128 G HA2 -0.177 3.783 3.960 0.000 0.000 0.248 128 G HA3 -0.177 3.783 3.960 0.000 0.000 0.248 128 G C 0.009 174.869 174.900 -0.066 0.000 0.991 128 G CA -0.171 44.888 45.100 -0.068 0.000 0.689 128 G HN 0.671 nan 8.290 nan 0.000 0.522 129 W N 0.078 121.336 121.300 -0.070 0.000 2.170 129 W HA 0.799 5.459 4.660 -0.000 0.000 0.336 129 W C -0.273 176.132 176.519 -0.189 0.000 1.283 129 W CA -0.669 56.663 57.345 -0.023 0.000 1.224 129 W CB 0.772 30.251 29.460 0.031 0.000 1.132 129 W HN 0.064 nan 8.180 nan 0.000 0.571 130 K N 3.008 123.344 120.400 -0.106 0.000 2.443 130 K HA 0.154 4.474 4.320 0.000 0.000 0.252 130 K C 1.095 177.627 176.600 -0.113 0.000 0.933 130 K CA -0.680 55.328 56.287 -0.464 0.000 0.792 130 K CB 1.747 33.799 32.500 -0.747 0.000 1.185 130 K HN 0.532 nan 8.250 nan 0.000 0.425 131 K N 1.323 121.601 120.400 -0.203 0.000 2.152 131 K HA -0.156 4.164 4.320 0.000 0.000 0.206 131 K C -0.130 176.530 176.600 0.100 0.000 1.048 131 K CA 2.037 58.373 56.287 0.082 0.000 0.933 131 K CB -0.001 32.541 32.500 0.071 0.000 0.721 131 K HN 0.479 nan 8.250 nan 0.000 0.447 132 D N -0.437 119.971 120.400 0.013 0.000 2.378 132 D HA -0.108 4.532 4.640 0.000 0.000 0.222 132 D C 0.792 177.261 176.300 0.282 0.000 0.980 132 D CA 0.651 54.694 54.000 0.071 0.000 0.907 132 D CB -0.008 40.768 40.800 -0.040 0.000 0.899 132 D HN 0.367 nan 8.370 nan 0.000 0.527 133 W N 0.004 121.352 121.300 0.081 0.000 2.993 133 W HA 0.139 4.799 4.660 0.000 0.000 0.290 133 W C 0.190 176.847 176.519 0.231 0.000 1.203 133 W CA -0.085 57.337 57.345 0.128 0.000 1.582 133 W CB -0.176 29.387 29.460 0.172 0.000 1.033 133 W HN -0.006 nan 8.180 nan 0.000 0.594 134 H N 0.598 119.811 119.070 0.238 0.000 2.726 134 H HA 0.308 4.864 4.556 0.000 0.000 0.244 134 H C 0.251 175.604 175.328 0.042 0.000 1.669 134 H CA -0.466 55.646 56.048 0.106 0.000 1.293 134 H CB -0.931 28.997 29.762 0.277 0.000 1.640 134 H HN -0.177 nan 8.280 nan 0.000 0.553 135 I N 0.408 120.955 120.570 -0.038 0.000 2.662 135 I HA 0.466 4.636 4.170 0.000 0.000 0.291 135 I C 1.239 177.378 176.117 0.037 0.000 1.046 135 I CA -0.243 61.078 61.300 0.036 0.000 1.361 135 I CB 1.425 39.430 38.000 0.009 0.000 1.429 135 I HN 0.483 nan 8.210 nan 0.000 0.558 136 G N 3.197 112.128 108.800 0.218 0.000 2.866 136 G HA2 0.700 4.660 3.960 0.000 0.000 0.289 136 G HA3 0.700 4.660 3.960 0.000 0.000 0.289 136 G C -1.671 173.325 174.900 0.160 0.000 1.396 136 G CA -0.462 44.777 45.100 0.231 0.000 0.848 136 G HN 0.368 nan 8.290 nan 0.000 0.515 137 V N 0.293 120.224 119.914 0.028 0.000 2.638 137 V HA 0.630 4.750 4.120 0.000 0.000 0.306 137 V C -0.251 175.819 176.094 -0.041 0.000 1.052 137 V CA -0.802 61.420 62.300 -0.129 0.000 0.885 137 V CB 1.728 33.305 31.823 -0.411 0.000 0.999 137 V HN 0.776 nan 8.190 nan 0.000 0.424 138 R N 2.088 122.593 120.500 0.009 0.000 2.902 138 R HA 0.810 5.150 4.340 0.000 0.000 0.258 138 R C -1.256 175.133 176.300 0.149 0.000 1.071 138 R CA -0.908 55.229 56.100 0.061 0.000 1.024 138 R CB 2.308 32.630 30.300 0.037 0.000 1.184 138 R HN 0.481 nan 8.270 nan 0.000 0.492 139 V N 1.777 121.746 119.914 0.092 0.000 2.686 139 V HA 0.100 4.220 4.120 0.000 0.000 0.295 139 V C 1.366 177.423 176.094 -0.062 0.000 1.057 139 V CA -0.314 61.975 62.300 -0.018 0.000 1.012 139 V CB 1.491 33.262 31.823 -0.087 0.000 1.006 139 V HN 0.726 nan 8.190 nan 0.000 0.477 140 K N 1.355 121.681 120.400 -0.124 0.000 2.057 140 K HA -0.136 4.184 4.320 0.000 0.000 0.207 140 K C 1.882 178.442 176.600 -0.067 0.000 1.049 140 K CA 1.668 57.904 56.287 -0.086 0.000 0.931 140 K CB 0.106 32.542 32.500 -0.106 0.000 0.714 140 K HN 0.709 nan 8.250 nan 0.000 0.440 141 E N -0.590 119.560 120.200 -0.082 0.000 2.042 141 E HA -0.108 4.242 4.350 0.000 0.000 0.189 141 E C 2.152 178.724 176.600 -0.047 0.000 0.974 141 E CA 1.613 57.976 56.400 -0.062 0.000 0.806 141 E CB 0.137 29.796 29.700 -0.068 0.000 0.769 141 E HN 0.411 nan 8.360 nan 0.000 0.451 142 T N -1.787 112.736 114.554 -0.051 0.000 2.851 142 T HA -0.100 4.250 4.350 0.000 0.000 0.262 142 T C 0.909 175.593 174.700 -0.026 0.000 1.043 142 T CA 0.623 62.700 62.100 -0.038 0.000 1.140 142 T CB 0.205 69.046 68.868 -0.045 0.000 0.872 142 T HN -0.045 nan 8.240 nan 0.000 0.446 143 Q N -0.077 119.710 119.800 -0.022 0.000 2.504 143 Q HA -0.102 4.238 4.340 0.000 0.000 0.269 143 Q C -0.301 175.695 176.000 -0.007 0.000 0.970 143 Q CA 0.597 56.395 55.803 -0.009 0.000 1.064 143 Q CB -2.025 26.708 28.738 -0.008 0.000 1.355 143 Q HN 0.731 nan 8.270 nan 0.000 0.557 144 K N 1.108 121.501 120.400 -0.012 0.000 2.312 144 K HA 0.268 4.588 4.320 0.000 0.000 0.287 144 K C 0.048 176.648 176.600 -0.001 0.000 1.062 144 K CA -0.535 55.742 56.287 -0.016 0.000 0.934 144 K CB 0.386 32.860 32.500 -0.044 0.000 1.027 144 K HN 0.030 nan 8.250 nan 0.000 0.478 145 L N 7.232 128.458 121.223 0.005 0.000 2.623 145 L HA -0.015 4.325 4.340 0.000 0.000 0.281 145 L C 0.820 177.711 176.870 0.035 0.000 1.150 145 L CA 0.426 55.279 54.840 0.022 0.000 0.965 145 L CB 0.564 42.630 42.059 0.011 0.000 1.303 145 L HN 0.587 nan 8.230 nan 0.000 0.467 146 V N 2.156 122.076 119.914 0.010 0.000 3.406 146 V HA 0.580 4.700 4.120 0.000 0.000 0.263 146 V C 0.778 176.879 176.094 0.012 0.000 1.172 146 V CA 0.681 62.982 62.300 0.001 0.000 1.140 146 V CB -0.841 30.951 31.823 -0.052 0.000 0.784 146 V HN 0.783 nan 8.190 nan 0.000 0.467 147 A N -0.418 122.404 122.820 0.004 0.000 2.606 147 A HA 0.839 5.159 4.320 0.000 0.000 0.293 147 A C -1.593 176.086 177.584 0.159 0.000 1.082 147 A CA -0.510 51.544 52.037 0.027 0.000 0.685 147 A CB 2.190 21.126 19.000 -0.107 0.000 1.284 147 A HN 0.786 nan 8.150 nan 0.000 0.408 148 F N 1.209 121.154 119.950 -0.009 0.000 2.654 148 F HA 0.705 5.232 4.527 0.000 0.000 0.314 148 F C -2.089 173.726 175.800 0.026 0.000 1.116 148 F CA -0.631 57.375 58.000 0.010 0.000 1.017 148 F CB 1.276 40.263 39.000 -0.021 0.000 1.285 148 F HN 0.589 nan 8.300 nan 0.000 0.448 149 I N 4.673 124.751 120.570 -0.820 0.000 2.644 149 I HA 0.413 4.583 4.170 0.000 0.000 0.291 149 I C -1.487 174.135 176.117 -0.825 0.000 1.180 149 I CA -0.052 60.875 61.300 -0.620 0.000 1.040 149 I CB 1.916 39.749 38.000 -0.278 0.000 1.255 149 I HN 0.635 nan 8.210 nan 0.000 0.422 150 S N 5.421 120.772 115.700 -0.580 0.000 2.536 150 S HA 0.955 5.425 4.470 0.000 0.000 0.298 150 S C -0.853 173.615 174.600 -0.221 0.000 1.083 150 S CA -0.310 57.631 58.200 -0.432 0.000 0.995 150 S CB 1.725 64.750 63.200 -0.291 0.000 1.058 150 S HN 0.787 nan 8.310 nan 0.000 0.488 151 A N 3.439 126.166 122.820 -0.155 0.000 2.449 151 A HA 0.832 5.152 4.320 0.000 0.000 0.302 151 A C -0.864 176.817 177.584 0.160 0.000 1.048 151 A CA -0.821 51.137 52.037 -0.132 0.000 0.708 151 A CB 0.840 19.556 19.000 -0.474 0.000 1.274 151 A HN 1.108 nan 8.150 nan 0.000 0.410 152 I N -0.264 120.396 120.570 0.150 0.000 2.686 152 I HA 0.733 4.903 4.170 0.000 0.000 0.295 152 I C -2.912 173.380 176.117 0.293 0.000 1.114 152 I CA -2.740 58.773 61.300 0.355 0.000 1.038 152 I CB 2.894 41.059 38.000 0.276 0.000 1.238 152 I HN 0.331 nan 8.210 nan 0.000 0.420 153 P HA 0.322 nan 4.420 nan 0.000 0.280 153 P C -0.898 176.515 177.300 0.188 0.000 1.244 153 P CA -0.200 63.106 63.100 0.344 0.000 0.784 153 P CB 1.598 33.542 31.700 0.407 0.000 0.913 154 V N -0.672 119.319 119.914 0.128 0.000 2.924 154 V HA 0.495 4.615 4.120 0.000 0.000 0.300 154 V C -0.098 176.028 176.094 0.054 0.000 1.227 154 V CA -0.951 61.388 62.300 0.065 0.000 0.954 154 V CB 1.116 32.946 31.823 0.013 0.000 1.055 154 V HN 0.631 nan 8.190 nan 0.000 0.429 155 T N 2.626 117.202 114.554 0.037 0.000 2.851 155 T HA 0.715 5.065 4.350 0.000 0.000 0.298 155 T C -0.250 174.445 174.700 -0.008 0.000 0.977 155 T CA -0.308 61.810 62.100 0.030 0.000 1.126 155 T CB 0.764 69.657 68.868 0.042 0.000 0.916 155 T HN 0.694 nan 8.240 nan 0.000 0.529 156 L N 2.397 123.610 121.223 -0.017 0.000 2.334 156 L HA 0.698 5.038 4.340 0.000 0.000 0.273 156 L C 0.824 177.663 176.870 -0.052 0.000 1.013 156 L CA -1.183 53.637 54.840 -0.034 0.000 0.816 156 L CB 1.895 43.927 42.059 -0.045 0.000 1.278 156 L HN 0.950 nan 8.230 nan 0.000 0.431 157 G N 1.623 110.406 108.800 -0.029 0.000 2.415 157 G HA2 0.520 4.480 3.960 0.000 0.000 0.317 157 G HA3 0.520 4.480 3.960 0.000 0.000 0.317 157 G C -0.792 174.091 174.900 -0.029 0.000 1.152 157 G CA -0.227 44.856 45.100 -0.027 0.000 0.956 157 G HN 0.284 nan 8.290 nan 0.000 0.458 158 V N 3.756 123.636 119.914 -0.056 0.000 2.275 158 V HA 0.364 4.484 4.120 0.000 0.000 0.272 158 V C 0.630 176.744 176.094 0.034 0.000 1.028 158 V CA -0.906 61.383 62.300 -0.018 0.000 0.810 158 V CB 0.157 31.939 31.823 -0.067 0.000 1.043 158 V HN 0.974 nan 8.190 nan 0.000 0.453 159 R N 3.652 124.170 120.500 0.030 0.000 2.974 159 R HA -0.224 4.116 4.340 0.000 0.000 0.258 159 R C 1.389 177.700 176.300 0.018 0.000 0.892 159 R CA 0.587 56.703 56.100 0.027 0.000 0.664 159 R CB -1.408 28.914 30.300 0.037 0.000 1.478 159 R HN 1.424 nan 8.270 nan 0.000 0.498 160 G N -0.245 108.557 108.800 0.003 0.000 2.270 160 G HA2 -0.409 3.551 3.960 0.000 0.000 0.268 160 G HA3 -0.409 3.551 3.960 0.000 0.000 0.268 160 G C 0.253 175.155 174.900 0.003 0.000 0.982 160 G CA 0.980 46.077 45.100 -0.004 0.000 0.628 160 G HN 0.414 nan 8.290 nan 0.000 0.544 161 K N 0.837 121.244 120.400 0.012 0.000 2.143 161 K HA 0.425 4.745 4.320 0.000 0.000 0.272 161 K C -0.081 176.507 176.600 -0.020 0.000 1.001 161 K CA -0.422 55.873 56.287 0.014 0.000 0.915 161 K CB 1.071 33.605 32.500 0.058 0.000 1.047 161 K HN 0.348 nan 8.250 nan 0.000 0.458 162 Q N 3.167 122.958 119.800 -0.015 0.000 2.430 162 Q HA 0.252 4.592 4.340 0.000 0.000 0.245 162 Q C -1.290 174.683 176.000 -0.044 0.000 1.021 162 Q CA -0.537 55.252 55.803 -0.022 0.000 0.867 162 Q CB 1.060 29.803 28.738 0.008 0.000 1.210 162 Q HN 0.233 nan 8.270 nan 0.000 0.487 163 V N 7.375 127.221 119.914 -0.114 0.000 2.333 163 V HA 0.347 4.467 4.120 0.000 0.000 0.274 163 V C -2.235 173.843 176.094 -0.025 0.000 1.028 163 V CA -1.928 60.268 62.300 -0.173 0.000 0.851 163 V CB 1.177 32.694 31.823 -0.511 0.000 1.000 163 V HN 0.750 nan 8.190 nan 0.000 0.456 164 P HA 0.355 nan 4.420 nan 0.000 0.281 164 P C -0.312 177.114 177.300 0.209 0.000 1.286 164 P CA 0.207 63.393 63.100 0.143 0.000 0.772 164 P CB 0.945 32.746 31.700 0.169 0.000 0.862 165 S N 2.318 118.110 115.700 0.154 0.000 3.121 165 S HA 0.758 5.228 4.470 0.000 0.000 0.324 165 S C -0.844 173.812 174.600 0.094 0.000 1.192 165 S CA -0.802 57.491 58.200 0.155 0.000 0.937 165 S CB 1.219 64.514 63.200 0.159 0.000 1.336 165 S HN 0.317 nan 8.310 nan 0.000 0.664 166 V N 0.572 120.515 119.914 0.050 0.000 2.789 166 V HA 0.449 4.569 4.120 0.000 0.000 0.300 166 V C -1.841 174.252 176.094 -0.002 0.000 1.184 166 V CA -0.402 61.880 62.300 -0.030 0.000 0.930 166 V CB 1.846 33.502 31.823 -0.278 0.000 1.041 166 V HN 0.911 nan 8.190 nan 0.000 0.430 167 E N 5.465 125.684 120.200 0.031 0.000 1.996 167 E HA 0.332 4.682 4.350 0.000 0.000 0.280 167 E C -0.692 175.921 176.600 0.021 0.000 1.092 167 E CA -0.400 56.038 56.400 0.064 0.000 0.862 167 E CB 1.036 30.793 29.700 0.096 0.000 1.066 167 E HN 0.512 nan 8.360 nan 0.000 0.396 168 I N 4.118 124.700 120.570 0.019 0.000 2.496 168 I HA 0.092 4.262 4.170 0.000 0.000 0.285 168 I C 0.256 176.378 176.117 0.008 0.000 1.080 168 I CA 0.380 61.659 61.300 -0.035 0.000 1.404 168 I CB 0.388 38.335 38.000 -0.088 0.000 1.403 168 I HN 0.401 nan 8.210 nan 0.000 0.539 169 N N 4.608 123.298 118.700 -0.017 0.000 2.598 169 N HA 0.353 5.093 4.740 0.000 0.000 0.263 169 N C -0.705 174.861 175.510 0.093 0.000 1.254 169 N CA -0.429 52.579 53.050 -0.071 0.000 0.863 169 N CB 1.519 39.876 38.487 -0.217 0.000 1.586 169 N HN 0.353 nan 8.380 nan 0.000 0.491 170 F N -1.012 119.087 119.950 0.249 0.000 2.796 170 F HA -0.196 4.331 4.527 0.000 0.000 0.285 170 F C 0.531 176.525 175.800 0.322 0.000 0.742 170 F CA -0.130 58.096 58.000 0.376 0.000 1.460 170 F CB -1.442 37.818 39.000 0.434 0.000 1.656 170 F HN 0.407 nan 8.300 nan 0.000 0.390 171 L N 0.744 122.118 121.223 0.252 0.000 2.559 171 L HA 0.258 4.598 4.340 0.000 0.000 0.282 171 L C 0.414 177.345 176.870 0.101 0.000 1.232 171 L CA 0.698 55.607 54.840 0.114 0.000 0.885 171 L CB 0.815 42.887 42.059 0.022 0.000 1.131 171 L HN 0.546 nan 8.230 nan 0.000 0.498 172 C N 4.377 123.732 119.300 0.092 0.000 3.113 172 C HA 0.601 5.061 4.460 0.000 0.000 0.376 172 C C -1.021 173.990 174.990 0.035 0.000 1.077 172 C CA -0.575 58.467 59.018 0.039 0.000 1.253 172 C CB 1.255 29.081 27.740 0.144 0.000 1.637 172 C HN 0.605 nan 8.230 nan 0.000 0.535 173 V N 4.684 124.593 119.914 -0.009 0.000 2.638 173 V HA 0.401 4.521 4.120 0.000 0.000 0.306 173 V C -0.097 176.013 176.094 0.027 0.000 1.052 173 V CA -0.415 61.884 62.300 -0.003 0.000 0.885 173 V CB 1.734 33.527 31.823 -0.050 0.000 0.999 173 V HN 0.994 nan 8.190 nan 0.000 0.424 174 H N 3.552 122.607 119.070 -0.026 0.000 3.094 174 H HA 0.012 4.568 4.556 0.000 0.000 0.320 174 H C 1.316 176.637 175.328 -0.010 0.000 1.000 174 H CA 1.063 57.108 56.048 -0.006 0.000 1.413 174 H CB 0.606 30.369 29.762 0.002 0.000 1.405 174 H HN 0.642 nan 8.280 nan 0.000 0.586 175 K N 2.852 123.104 120.400 -0.246 0.000 2.049 175 K HA -0.398 3.922 4.320 0.000 0.000 0.219 175 K C 2.089 178.711 176.600 0.037 0.000 1.056 175 K CA 2.319 58.537 56.287 -0.115 0.000 0.946 175 K CB -0.135 32.256 32.500 -0.181 0.000 0.723 175 K HN 0.696 nan 8.250 nan 0.000 0.453 176 Q N 0.700 120.619 119.800 0.198 0.000 2.156 176 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 176 Q C 1.036 177.113 176.000 0.127 0.000 0.995 176 Q CA 1.961 57.891 55.803 0.212 0.000 0.877 176 Q CB -0.069 28.860 28.738 0.319 0.000 0.920 176 Q HN 0.502 nan 8.270 nan 0.000 0.416 177 L N -1.743 119.558 121.223 0.131 0.000 3.096 177 L HA 0.540 4.880 4.340 0.000 0.000 0.272 177 L C -0.415 176.465 176.870 0.017 0.000 1.311 177 L CA -0.732 54.146 54.840 0.064 0.000 0.943 177 L CB 0.660 42.760 42.059 0.068 0.000 1.348 177 L HN -0.150 nan 8.230 nan 0.000 0.562 178 R N -0.287 120.221 120.500 0.014 0.000 2.543 178 R HA 0.485 4.825 4.340 0.000 0.000 0.268 178 R C 0.729 177.021 176.300 -0.013 0.000 1.067 178 R CA -0.094 55.999 56.100 -0.012 0.000 1.142 178 R CB 1.259 31.550 30.300 -0.014 0.000 1.110 178 R HN 0.448 nan 8.270 nan 0.000 0.549 179 S N 0.061 115.748 115.700 -0.023 0.000 3.476 179 S HA -0.143 4.327 4.470 0.000 0.000 0.309 179 S C 0.420 175.005 174.600 -0.025 0.000 1.222 179 S CA 1.358 59.545 58.200 -0.021 0.000 0.922 179 S CB -0.807 62.388 63.200 -0.008 0.000 1.023 179 S HN 0.555 nan 8.310 nan 0.000 0.591 180 K N 0.784 121.160 120.400 -0.040 0.000 2.387 180 K HA 0.308 4.628 4.320 0.000 0.000 0.198 180 K C 0.855 177.413 176.600 -0.070 0.000 1.022 180 K CA -0.286 55.975 56.287 -0.044 0.000 1.128 180 K CB 0.120 32.594 32.500 -0.045 0.000 0.853 180 K HN 0.238 nan 8.250 nan 0.000 0.523 181 R N -0.091 120.360 120.500 -0.081 0.000 3.516 181 R HA -0.208 4.132 4.340 0.000 0.000 0.271 181 R C 0.343 176.549 176.300 -0.156 0.000 1.098 181 R CA 0.385 56.419 56.100 -0.109 0.000 0.732 181 R CB -1.886 28.369 30.300 -0.074 0.000 1.152 181 R HN 0.218 nan 8.270 nan 0.000 0.455 182 L N -0.737 120.382 121.223 -0.173 0.000 2.529 182 L HA 0.061 4.401 4.340 0.000 0.000 0.223 182 L C 1.967 178.700 176.870 -0.228 0.000 1.113 182 L CA 1.328 56.041 54.840 -0.212 0.000 0.861 182 L CB 0.181 42.083 42.059 -0.261 0.000 1.012 182 L HN 0.098 nan 8.230 nan 0.000 0.461 183 T N 0.652 115.061 114.554 -0.241 0.000 2.622 183 T HA -0.118 4.232 4.350 0.000 0.000 0.266 183 T C -0.535 173.879 174.700 -0.477 0.000 1.047 183 T CA 1.912 63.839 62.100 -0.288 0.000 1.159 183 T CB -0.948 67.774 68.868 -0.242 0.000 0.863 183 T HN 0.201 nan 8.240 nan 0.000 0.422 184 P HA -0.093 nan 4.420 nan 0.000 0.216 184 P C 1.644 178.571 177.300 -0.621 0.000 1.154 184 P CA 0.916 63.275 63.100 -1.234 0.000 0.865 184 P CB -0.322 30.778 31.700 -0.999 0.000 0.789 185 V N -1.222 118.515 119.914 -0.296 0.000 2.407 185 V HA -0.214 3.906 4.120 0.000 0.000 0.248 185 V C 2.439 178.582 176.094 0.083 0.000 1.055 185 V CA 1.591 63.865 62.300 -0.042 0.000 1.049 185 V CB -1.450 30.402 31.823 0.049 0.000 0.662 185 V HN 0.059 nan 8.190 nan 0.000 0.455 186 L N -0.540 120.693 121.223 0.017 0.000 2.093 186 L HA -0.127 4.213 4.340 0.000 0.000 0.208 186 L C 2.484 179.260 176.870 -0.156 0.000 1.085 186 L CA 1.146 56.016 54.840 0.051 0.000 0.755 186 L CB -0.468 41.571 42.059 -0.033 0.000 0.904 186 L HN 0.239 nan 8.230 nan 0.000 0.435 187 I N 0.043 120.446 120.570 -0.278 0.000 2.163 187 I HA -0.264 3.907 4.170 0.000 0.000 0.240 187 I C 2.414 178.376 176.117 -0.259 0.000 1.081 187 I CA 1.587 62.698 61.300 -0.314 0.000 1.353 187 I CB -1.161 36.595 38.000 -0.406 0.000 1.054 187 I HN 0.227 nan 8.210 nan 0.000 0.407 188 K N 0.381 120.669 120.400 -0.187 0.000 2.103 188 K HA -0.244 4.076 4.320 0.000 0.000 0.207 188 K C 2.073 178.550 176.600 -0.206 0.000 1.048 188 K CA 1.520 57.739 56.287 -0.113 0.000 0.930 188 K CB -0.076 32.405 32.500 -0.031 0.000 0.716 188 K HN 0.167 nan 8.250 nan 0.000 0.444 189 E N 1.428 121.453 120.200 -0.293 0.000 2.017 189 E HA -0.153 4.197 4.350 0.000 0.000 0.193 189 E C 1.716 178.071 176.600 -0.408 0.000 0.997 189 E CA 1.026 57.140 56.400 -0.477 0.000 0.804 189 E CB -0.220 28.927 29.700 -0.921 0.000 0.757 189 E HN 0.169 nan 8.360 nan 0.000 0.448 190 I N 0.706 121.049 120.570 -0.378 0.000 2.493 190 I HA -0.210 3.960 4.170 0.000 0.000 0.254 190 I C 1.250 177.120 176.117 -0.413 0.000 1.160 190 I CA 1.594 62.666 61.300 -0.380 0.000 1.445 190 I CB -0.706 37.067 38.000 -0.378 0.000 1.086 190 I HN 0.189 nan 8.210 nan 0.000 0.433 191 T N 1.047 115.371 114.554 -0.385 0.000 2.746 191 T HA -0.229 4.121 4.350 0.000 0.000 0.267 191 T C 1.974 176.502 174.700 -0.286 0.000 1.039 191 T CA 1.578 63.453 62.100 -0.374 0.000 1.142 191 T CB -0.384 68.301 68.868 -0.305 0.000 0.866 191 T HN 0.418 nan 8.240 nan 0.000 0.444 192 R N 1.161 121.521 120.500 -0.234 0.000 2.073 192 R HA -0.012 4.328 4.340 0.000 0.000 0.234 192 R C 2.459 178.652 176.300 -0.178 0.000 1.134 192 R CA 1.164 57.153 56.100 -0.184 0.000 0.952 192 R CB -0.093 30.105 30.300 -0.170 0.000 0.850 192 R HN 0.298 nan 8.270 nan 0.000 0.433 193 R N -0.083 120.307 120.500 -0.183 0.000 2.237 193 R HA -0.030 4.310 4.340 0.000 0.000 0.219 193 R C 1.918 178.268 176.300 0.084 0.000 1.080 193 R CA 0.969 57.039 56.100 -0.049 0.000 0.995 193 R CB 0.196 30.487 30.300 -0.015 0.000 0.875 193 R HN 0.183 nan 8.270 nan 0.000 0.462 194 V N 0.032 119.844 119.914 -0.170 0.000 3.085 194 V HA -0.040 4.080 4.120 0.000 0.000 0.245 194 V C 1.610 177.511 176.094 -0.321 0.000 1.114 194 V CA 0.819 62.998 62.300 -0.203 0.000 1.108 194 V CB -0.282 31.179 31.823 -0.603 0.000 0.798 194 V HN 0.308 nan 8.190 nan 0.000 0.471 195 N N 0.451 118.880 118.700 -0.453 0.000 2.039 195 N HA -0.166 4.574 4.740 0.000 0.000 0.193 195 N C 1.743 176.929 175.510 -0.540 0.000 1.044 195 N CA 0.982 53.579 53.050 -0.754 0.000 0.847 195 N CB -0.062 38.132 38.487 -0.488 0.000 1.030 195 N HN 0.206 nan 8.380 nan 0.000 0.422 196 K N 0.670 120.931 120.400 -0.233 0.000 2.589 196 K HA -0.004 4.316 4.320 0.000 0.000 0.192 196 K C 0.601 177.154 176.600 -0.078 0.000 1.029 196 K CA 0.201 56.426 56.287 -0.103 0.000 1.031 196 K CB -0.165 32.303 32.500 -0.053 0.000 0.821 196 K HN 0.260 nan 8.250 nan 0.000 0.502 197 C N 0.371 119.609 119.300 -0.105 0.000 3.183 197 C HA 0.096 4.556 4.460 0.000 0.000 0.285 197 C C 0.074 175.029 174.990 -0.057 0.000 1.313 197 C CA -0.175 58.831 59.018 -0.021 0.000 1.711 197 C CB -0.862 26.966 27.740 0.148 0.000 2.135 197 C HN 0.674 nan 8.230 nan 0.000 0.651 198 D N 0.249 120.496 120.400 -0.255 0.000 2.914 198 D HA -0.152 4.488 4.640 0.000 0.000 0.226 198 D C -0.506 175.723 176.300 -0.119 0.000 1.112 198 D CA 0.561 54.444 54.000 -0.195 0.000 0.778 198 D CB -1.206 39.683 40.800 0.147 0.000 1.095 198 D HN 0.539 nan 8.370 nan 0.000 0.436 199 I N 0.019 120.339 120.570 -0.418 0.000 2.499 199 I HA 0.292 4.462 4.170 0.000 0.000 0.288 199 I C 0.217 176.129 176.117 -0.343 0.000 1.048 199 I CA -0.712 60.522 61.300 -0.111 0.000 1.062 199 I CB 1.543 39.555 38.000 0.021 0.000 1.238 199 I HN 0.110 nan 8.210 nan 0.000 0.426 200 W N 4.999 126.243 121.300 -0.093 0.000 2.846 200 W HA 0.279 4.939 4.660 0.000 0.000 0.391 200 W C 0.131 176.378 176.519 -0.454 0.000 1.011 200 W CA -0.028 57.157 57.345 -0.267 0.000 1.832 200 W CB 0.443 29.703 29.460 -0.334 0.000 1.151 200 W HN 0.490 nan 8.180 nan 0.000 0.582 201 H N -0.472 118.782 119.070 0.306 0.000 2.946 201 H HA 0.704 5.260 4.556 0.000 0.000 0.365 201 H C -0.696 174.760 175.328 0.214 0.000 1.197 201 H CA -0.571 55.661 56.048 0.305 0.000 1.131 201 H CB 2.060 31.938 29.762 0.194 0.000 1.849 201 H HN -0.231 nan 8.280 nan 0.000 0.555 202 A N 1.215 124.285 122.820 0.417 0.000 2.604 202 A HA 0.478 4.798 4.320 0.000 0.000 0.295 202 A C -1.896 175.900 177.584 0.353 0.000 1.067 202 A CA -0.589 51.622 52.037 0.290 0.000 0.683 202 A CB 1.993 21.107 19.000 0.189 0.000 1.281 202 A HN 0.420 nan 8.150 nan 0.000 0.407 203 L N 2.283 123.672 121.223 0.277 0.000 2.319 203 L HA 0.793 5.133 4.340 0.000 0.000 0.281 203 L C -1.286 175.782 176.870 0.330 0.000 1.005 203 L CA -0.356 54.646 54.840 0.269 0.000 0.828 203 L CB 0.903 43.080 42.059 0.196 0.000 1.227 203 L HN 0.737 nan 8.230 nan 0.000 0.415 204 Y N 1.469 121.888 120.300 0.198 0.000 2.509 204 Y HA 0.930 5.480 4.550 0.000 0.000 0.341 204 Y C -0.253 175.764 175.900 0.195 0.000 1.038 204 Y CA -1.155 57.043 58.100 0.163 0.000 1.089 204 Y CB 1.132 39.680 38.460 0.146 0.000 1.241 204 Y HN 0.618 nan 8.280 nan 0.000 0.468 205 T N -0.226 114.435 114.554 0.179 0.000 2.876 205 T HA 0.952 5.302 4.350 0.000 0.000 0.289 205 T C -0.768 174.023 174.700 0.152 0.000 1.014 205 T CA -0.419 61.673 62.100 -0.013 0.000 0.986 205 T CB 1.497 70.163 68.868 -0.337 0.000 1.021 205 T HN 1.441 nan 8.240 nan 0.000 0.458 206 A N 1.175 124.121 122.820 0.209 0.000 2.594 206 A HA 0.845 5.165 4.320 0.000 0.000 0.295 206 A C 0.990 178.729 177.584 0.257 0.000 1.071 206 A CA -0.436 51.761 52.037 0.267 0.000 0.685 206 A CB 1.016 20.205 19.000 0.315 0.000 1.285 206 A HN 1.168 nan 8.150 nan 0.000 0.405 207 G N 0.808 109.763 108.800 0.258 0.000 2.408 207 G HA2 0.160 4.120 3.960 0.000 0.000 0.217 207 G HA3 0.160 4.120 3.960 0.000 0.000 0.217 207 G C 0.962 176.023 174.900 0.267 0.000 1.150 207 G CA 1.445 46.711 45.100 0.276 0.000 0.776 207 G HN 1.115 nan 8.290 nan 0.000 0.542 208 I N -0.480 120.243 120.570 0.255 0.000 3.276 208 I HA 0.495 4.665 4.170 0.000 0.000 0.306 208 I C -0.303 175.990 176.117 0.294 0.000 1.060 208 I CA -0.857 60.588 61.300 0.242 0.000 1.133 208 I CB 0.817 38.942 38.000 0.209 0.000 1.473 208 I HN -0.147 nan 8.210 nan 0.000 0.649 209 V N 3.444 123.522 119.914 0.273 0.000 2.394 209 V HA 0.498 4.618 4.120 0.000 0.000 0.282 209 V C 0.379 176.678 176.094 0.342 0.000 1.031 209 V CA -0.379 62.121 62.300 0.334 0.000 0.881 209 V CB 1.181 33.150 31.823 0.245 0.000 0.982 209 V HN 0.584 nan 8.190 nan 0.000 0.451 210 L N 5.499 126.923 121.223 0.335 0.000 2.341 210 L HA 0.554 4.894 4.340 0.000 0.000 0.254 210 L C -2.631 174.145 176.870 -0.157 0.000 1.040 210 L CA -2.147 52.672 54.840 -0.036 0.000 0.837 210 L CB 2.752 44.414 42.059 -0.662 0.000 1.425 210 L HN 0.343 nan 8.230 nan 0.000 0.414 211 P HA 0.197 nan 4.420 nan 0.000 0.263 211 P C -0.347 176.648 177.300 -0.507 0.000 1.601 211 P CA 0.329 62.906 63.100 -0.873 0.000 1.161 211 P CB 0.379 31.706 31.700 -0.622 0.000 1.730 212 A N 3.661 126.319 122.820 -0.269 0.000 2.355 212 A HA 0.163 4.483 4.320 0.000 0.000 0.222 212 A C -2.666 174.888 177.584 -0.051 0.000 2.875 212 A CA -0.373 51.614 52.037 -0.083 0.000 1.652 212 A CB -0.748 18.248 19.000 -0.007 0.000 0.208 212 A HN 0.188 nan 8.150 nan 0.000 0.616 213 P HA 0.289 nan 4.420 nan 0.000 0.263 213 P C 1.286 178.454 177.300 -0.219 0.000 1.601 213 P CA 0.268 63.155 63.100 -0.356 0.000 1.161 213 P CB 0.528 32.128 31.700 -0.167 0.000 1.730 214 V N 0.836 120.627 119.914 -0.204 0.000 2.343 214 V HA -0.139 3.981 4.120 0.000 0.000 0.247 214 V C 1.263 177.296 176.094 -0.102 0.000 1.051 214 V CA 1.776 64.012 62.300 -0.106 0.000 1.036 214 V CB -0.528 31.262 31.823 -0.056 0.000 0.654 214 V HN 0.542 nan 8.190 nan 0.000 0.451 215 S N -2.175 113.463 115.700 -0.104 0.000 2.625 215 S HA 0.621 5.091 4.470 0.000 0.000 0.271 215 S C -1.004 173.601 174.600 0.009 0.000 1.161 215 S CA -0.347 57.806 58.200 -0.077 0.000 0.820 215 S CB 2.432 65.522 63.200 -0.183 0.000 1.137 215 S HN 0.301 nan 8.310 nan 0.000 0.470 216 T N 1.775 116.347 114.554 0.029 0.000 3.031 216 T HA 0.502 4.852 4.350 0.000 0.000 0.305 216 T C -1.005 173.767 174.700 0.121 0.000 0.985 216 T CA -0.410 61.749 62.100 0.098 0.000 1.008 216 T CB 0.344 69.222 68.868 0.015 0.000 1.005 216 T HN 0.714 nan 8.240 nan 0.000 0.444 217 C N 2.650 122.070 119.300 0.201 0.000 2.397 217 C HA 0.748 5.208 4.460 0.000 0.000 0.343 217 C C 0.600 175.634 174.990 0.072 0.000 1.188 217 C CA -1.073 58.015 59.018 0.116 0.000 1.992 217 C CB 1.039 28.855 27.740 0.126 0.000 2.358 217 C HN 0.891 nan 8.230 nan 0.000 0.518 218 R N 0.673 121.185 120.500 0.019 0.000 2.598 218 R HA 0.465 4.805 4.340 0.000 0.000 0.279 218 R C -1.410 174.757 176.300 -0.222 0.000 0.984 218 R CA -0.335 55.700 56.100 -0.108 0.000 0.999 218 R CB 0.738 31.022 30.300 -0.026 0.000 1.114 218 R HN 0.797 nan 8.270 nan 0.000 0.493 219 Y N 0.808 121.026 120.300 -0.136 0.000 2.304 219 Y HA 0.181 4.731 4.550 0.000 0.000 0.327 219 Y C 0.841 176.611 175.900 -0.217 0.000 1.209 219 Y CA 0.301 58.304 58.100 -0.162 0.000 1.299 219 Y CB 1.733 40.112 38.460 -0.135 0.000 1.249 219 Y HN 0.640 nan 8.280 nan 0.000 0.519 220 T N -1.071 113.415 114.554 -0.113 0.000 2.883 220 T HA 0.533 4.883 4.350 0.000 0.000 0.296 220 T C -1.363 173.142 174.700 -0.325 0.000 1.117 220 T CA -1.015 61.031 62.100 -0.091 0.000 1.006 220 T CB 1.865 70.784 68.868 0.085 0.000 1.191 220 T HN 0.600 nan 8.240 nan 0.000 0.508 221 H N 0.692 119.853 119.070 0.152 0.000 2.934 221 H HA 0.433 4.989 4.556 0.000 0.000 0.340 221 H C -0.763 174.428 175.328 -0.229 0.000 1.008 221 H CA -0.752 55.275 56.048 -0.035 0.000 1.317 221 H CB 1.957 31.658 29.762 -0.102 0.000 1.670 221 H HN 0.388 nan 8.280 nan 0.000 0.516 222 R N 3.719 123.954 120.500 -0.443 0.000 2.198 222 R HA 0.288 4.628 4.340 0.000 0.000 0.339 222 R C -2.837 173.277 176.300 -0.311 0.000 1.020 222 R CA -2.061 53.652 56.100 -0.644 0.000 0.864 222 R CB 0.727 30.274 30.300 -1.256 0.000 1.105 222 R HN 0.349 nan 8.270 nan 0.000 0.463 223 P HA 0.055 nan 4.420 nan 0.000 0.266 223 P C 0.326 177.530 177.300 -0.161 0.000 1.215 223 P CA 0.209 63.238 63.100 -0.118 0.000 0.763 223 P CB 0.559 32.285 31.700 0.044 0.000 0.806 224 L N 2.048 123.157 121.223 -0.191 0.000 2.408 224 L HA 0.189 4.529 4.340 0.000 0.000 0.215 224 L C 1.027 177.804 176.870 -0.156 0.000 1.081 224 L CA 0.708 55.420 54.840 -0.213 0.000 0.840 224 L CB 0.023 41.921 42.059 -0.268 0.000 1.002 224 L HN 0.397 nan 8.230 nan 0.000 0.468 225 N N -0.852 117.766 118.700 -0.136 0.000 2.725 225 N HA -0.004 4.736 4.740 0.000 0.000 0.248 225 N C 0.100 175.573 175.510 -0.062 0.000 1.402 225 N CA -0.385 52.605 53.050 -0.099 0.000 0.766 225 N CB 0.566 38.959 38.487 -0.157 0.000 1.223 225 N HN 0.175 nan 8.380 nan 0.000 0.515 226 W N 3.624 124.837 121.300 -0.144 0.000 2.321 226 W HA -0.197 4.463 4.660 0.000 0.000 0.306 226 W C 2.068 178.545 176.519 -0.071 0.000 1.217 226 W CA 1.804 59.077 57.345 -0.120 0.000 1.257 226 W CB 0.307 29.691 29.460 -0.127 0.000 1.145 226 W HN 0.435 nan 8.180 nan 0.000 0.509 227 K N 1.028 121.546 120.400 0.196 0.000 2.000 227 K HA -0.298 4.022 4.320 0.000 0.000 0.218 227 K C 2.185 178.700 176.600 -0.143 0.000 1.053 227 K CA 2.562 58.916 56.287 0.111 0.000 0.946 227 K CB -0.766 31.832 32.500 0.164 0.000 0.723 227 K HN 0.092 nan 8.250 nan 0.000 0.446 228 K N 0.160 120.414 120.400 -0.244 0.000 2.063 228 K HA -0.142 4.178 4.320 0.000 0.000 0.208 228 K C 2.153 178.421 176.600 -0.554 0.000 1.048 228 K CA 1.574 57.506 56.287 -0.591 0.000 0.928 228 K CB -0.177 31.868 32.500 -0.758 0.000 0.713 228 K HN 0.203 nan 8.250 nan 0.000 0.442 229 L N 0.003 120.947 121.223 -0.465 0.000 2.046 229 L HA -0.220 4.120 4.340 0.000 0.000 0.208 229 L C 2.440 179.072 176.870 -0.397 0.000 1.077 229 L CA 1.555 56.138 54.840 -0.429 0.000 0.747 229 L CB -0.466 41.344 42.059 -0.415 0.000 0.896 229 L HN 0.337 nan 8.230 nan 0.000 0.432 230 Y N 0.711 120.556 120.300 -0.758 0.000 2.133 230 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 230 Y C 2.522 178.213 175.900 -0.348 0.000 1.134 230 Y CA 1.237 58.910 58.100 -0.712 0.000 1.133 230 Y CB 0.214 37.940 38.460 -1.224 0.000 0.987 230 Y HN 0.107 nan 8.280 nan 0.000 0.502 231 E N -0.227 119.797 120.200 -0.294 0.000 2.463 231 E HA -0.094 4.256 4.350 0.000 0.000 0.201 231 E C 1.439 177.965 176.600 -0.123 0.000 1.045 231 E CA 0.589 56.882 56.400 -0.179 0.000 0.872 231 E CB 0.167 29.927 29.700 0.100 0.000 0.797 231 E HN 0.355 nan 8.360 nan 0.000 0.538 232 V N 0.741 120.543 119.914 -0.187 0.000 3.427 232 V HA -0.025 4.095 4.120 0.000 0.000 0.305 232 V C -0.039 176.062 176.094 0.012 0.000 1.412 232 V CA 0.058 62.301 62.300 -0.096 0.000 1.086 232 V CB -0.071 31.615 31.823 -0.227 0.000 0.964 232 V HN 0.084 nan 8.190 nan 0.000 0.439 233 D N -0.671 119.664 120.400 -0.108 0.000 2.983 233 D HA -0.245 4.395 4.640 0.000 0.000 0.225 233 D C 0.681 176.963 176.300 -0.029 0.000 1.174 233 D CA 0.913 54.855 54.000 -0.097 0.000 0.831 233 D CB -1.153 39.604 40.800 -0.072 0.000 1.104 233 D HN 0.470 nan 8.370 nan 0.000 0.421 234 F N -0.018 119.782 119.950 -0.250 0.000 2.789 234 F HA 0.146 4.673 4.527 0.000 0.000 0.300 234 F C 1.480 177.114 175.800 -0.277 0.000 1.132 234 F CA 0.777 58.607 58.000 -0.284 0.000 1.404 234 F CB 0.903 39.693 39.000 -0.351 0.000 1.114 234 F HN -0.142 nan 8.300 nan 0.000 0.584 235 T N -1.294 113.192 114.554 -0.112 0.000 2.889 235 T HA 0.618 4.968 4.350 0.000 0.000 0.315 235 T C -0.193 174.523 174.700 0.027 0.000 1.291 235 T CA -0.479 61.559 62.100 -0.104 0.000 1.028 235 T CB 1.145 69.904 68.868 -0.180 0.000 1.235 235 T HN 0.089 nan 8.240 nan 0.000 0.491 236 G N 1.264 110.126 108.800 0.103 0.000 2.521 236 G HA2 0.648 4.608 3.960 0.000 0.000 0.323 236 G HA3 0.648 4.608 3.960 0.000 0.000 0.323 236 G C -1.090 173.974 174.900 0.273 0.000 1.211 236 G CA -0.748 44.489 45.100 0.229 0.000 0.979 236 G HN 0.814 nan 8.290 nan 0.000 0.490 237 L N 1.395 122.772 121.223 0.257 0.000 2.264 237 L HA 0.447 4.787 4.340 0.000 0.000 0.287 237 L C -1.972 174.970 176.870 0.120 0.000 1.039 237 L CA -1.526 53.391 54.840 0.128 0.000 0.829 237 L CB 1.125 43.172 42.059 -0.020 0.000 1.211 237 L HN 0.226 nan 8.230 nan 0.000 0.427 238 P HA 0.009 nan 4.420 nan 0.000 0.266 238 P C -1.058 176.324 177.300 0.137 0.000 1.193 238 P CA -0.035 63.131 63.100 0.111 0.000 0.770 238 P CB 0.382 32.143 31.700 0.101 0.000 0.836 239 D N 1.296 121.759 120.400 0.105 0.000 2.424 239 D HA 0.236 4.876 4.640 0.000 0.000 0.244 239 D C 1.035 177.346 176.300 0.018 0.000 1.134 239 D CA 1.046 55.083 54.000 0.062 0.000 0.881 239 D CB 0.288 41.113 40.800 0.041 0.000 1.191 239 D HN 0.666 nan 8.370 nan 0.000 0.445 240 G N 2.807 111.593 108.800 -0.023 0.000 2.392 240 G HA2 -0.217 3.743 3.960 0.000 0.000 0.290 240 G HA3 -0.217 3.743 3.960 0.000 0.000 0.290 240 G C -0.434 174.305 174.900 -0.267 0.000 1.032 240 G CA 0.056 45.083 45.100 -0.123 0.000 1.269 240 G HN 0.702 nan 8.290 nan 0.000 0.511 241 H N -0.584 118.453 119.070 -0.056 0.000 3.159 241 H HA 0.232 4.788 4.556 0.000 0.000 0.313 241 H C 0.217 175.475 175.328 -0.116 0.000 1.071 241 H CA 0.021 56.010 56.048 -0.098 0.000 1.451 241 H CB 0.984 30.674 29.762 -0.121 0.000 2.075 241 H HN 0.318 nan 8.280 nan 0.000 0.443 242 T N 1.990 116.551 114.554 0.013 0.000 2.918 242 T HA -0.005 4.345 4.350 0.000 0.000 0.302 242 T C 1.643 176.249 174.700 -0.156 0.000 1.045 242 T CA -0.324 61.747 62.100 -0.048 0.000 1.114 242 T CB 1.492 70.333 68.868 -0.045 0.000 0.965 242 T HN 0.628 nan 8.240 nan 0.000 0.540 243 E N 1.060 121.185 120.200 -0.125 0.000 2.169 243 E HA -0.274 4.076 4.350 0.000 0.000 0.202 243 E C 1.992 178.426 176.600 -0.276 0.000 1.016 243 E CA 1.763 58.056 56.400 -0.178 0.000 0.817 243 E CB 0.063 29.804 29.700 0.068 0.000 0.736 243 E HN 0.806 nan 8.360 nan 0.000 0.462 244 E N 0.026 120.131 120.200 -0.158 0.000 2.031 244 E HA -0.231 4.119 4.350 0.000 0.000 0.193 244 E C 1.585 178.056 176.600 -0.215 0.000 0.994 244 E CA 1.680 57.994 56.400 -0.144 0.000 0.800 244 E CB 0.033 29.686 29.700 -0.078 0.000 0.752 244 E HN 0.300 nan 8.360 nan 0.000 0.447 245 D N 0.193 120.466 120.400 -0.212 0.000 2.158 245 D HA -0.214 4.426 4.640 0.000 0.000 0.197 245 D C 1.914 177.981 176.300 -0.388 0.000 0.995 245 D CA 1.148 55.019 54.000 -0.215 0.000 0.846 245 D CB -0.215 40.535 40.800 -0.083 0.000 0.941 245 D HN 0.319 nan 8.370 nan 0.000 0.456 246 M N 0.123 119.331 119.600 -0.653 0.000 2.156 246 M HA -0.046 4.434 4.480 0.000 0.000 0.264 246 M C 2.327 178.137 176.300 -0.816 0.000 1.067 246 M CA 0.637 55.301 55.300 -1.059 0.000 1.131 246 M CB -0.609 30.690 32.600 -2.167 0.000 1.368 246 M HN 0.018 nan 8.290 nan 0.000 0.416 247 I N 0.855 121.084 120.570 -0.567 0.000 2.127 247 I HA -0.254 3.916 4.170 0.000 0.000 0.241 247 I C 2.693 178.697 176.117 -0.188 0.000 1.075 247 I CA 1.720 62.884 61.300 -0.227 0.000 1.334 247 I CB -1.503 36.435 38.000 -0.103 0.000 1.040 247 I HN 0.194 nan 8.210 nan 0.000 0.405 248 A N 0.647 123.350 122.820 -0.194 0.000 1.865 248 A HA -0.292 4.028 4.320 0.000 0.000 0.217 248 A C 2.366 179.866 177.584 -0.140 0.000 1.191 248 A CA 2.237 54.190 52.037 -0.140 0.000 0.623 248 A CB -0.878 18.047 19.000 -0.125 0.000 0.826 248 A HN 0.566 nan 8.150 nan 0.000 0.444 249 E N -0.048 120.038 120.200 -0.190 0.000 2.058 249 E HA -0.196 4.154 4.350 0.000 0.000 0.194 249 E C 1.141 177.661 176.600 -0.132 0.000 0.997 249 E CA 1.474 57.775 56.400 -0.165 0.000 0.801 249 E CB -0.191 29.379 29.700 -0.216 0.000 0.746 249 E HN 0.595 nan 8.360 nan 0.000 0.450 250 N N 0.410 119.017 118.700 -0.155 0.000 2.370 250 N HA 0.088 4.828 4.740 0.000 0.000 0.198 250 N C -0.783 174.677 175.510 -0.084 0.000 1.156 250 N CA 0.460 53.446 53.050 -0.107 0.000 0.839 250 N CB 0.696 39.131 38.487 -0.087 0.000 0.989 250 N HN 0.125 nan 8.380 nan 0.000 0.468 251 A N 1.187 123.960 122.820 -0.078 0.000 2.444 251 A HA 0.297 4.617 4.320 0.000 0.000 0.273 251 A C 0.045 177.593 177.584 -0.059 0.000 1.136 251 A CA -0.121 51.876 52.037 -0.067 0.000 0.799 251 A CB 0.105 19.070 19.000 -0.059 0.000 1.081 251 A HN 0.097 nan 8.150 nan 0.000 0.509 252 L N 3.861 125.025 121.223 -0.097 0.000 2.375 252 L HA 0.579 4.919 4.340 0.000 0.000 0.268 252 L C -1.689 175.106 176.870 -0.125 0.000 1.058 252 L CA -1.472 53.283 54.840 -0.143 0.000 0.803 252 L CB 0.563 42.471 42.059 -0.252 0.000 1.212 252 L HN 0.516 nan 8.230 nan 0.000 0.451 253 P HA 0.326 nan 4.420 nan 0.000 0.275 253 P C -0.207 177.024 177.300 -0.116 0.000 1.266 253 P CA -0.436 62.607 63.100 -0.095 0.000 0.793 253 P CB 0.560 32.220 31.700 -0.066 0.000 1.074 254 A N 0.387 123.160 122.820 -0.078 0.000 1.840 254 A HA -0.043 4.277 4.320 0.000 0.000 0.214 254 A C 0.850 178.386 177.584 -0.079 0.000 1.198 254 A CA 1.366 53.360 52.037 -0.072 0.000 0.608 254 A CB -0.548 18.425 19.000 -0.045 0.000 0.839 254 A HN 0.532 nan 8.150 nan 0.000 0.443 255 K N -0.463 119.898 120.400 -0.065 0.000 2.211 255 K HA 0.460 4.780 4.320 0.000 0.000 0.237 255 K C -0.048 176.506 176.600 -0.076 0.000 1.002 255 K CA -0.057 56.196 56.287 -0.057 0.000 0.885 255 K CB 1.124 33.609 32.500 -0.026 0.000 1.136 255 K HN 0.433 nan 8.250 nan 0.000 0.448 256 T N -1.177 113.339 114.554 -0.062 0.000 2.788 256 T HA 0.233 4.583 4.350 0.000 0.000 0.280 256 T C 0.745 175.442 174.700 -0.005 0.000 0.984 256 T CA -0.341 61.724 62.100 -0.059 0.000 0.972 256 T CB 1.113 69.955 68.868 -0.044 0.000 1.039 256 T HN 0.375 nan 8.240 nan 0.000 0.530 257 K N 0.215 120.631 120.400 0.025 0.000 2.266 257 K HA 0.218 4.538 4.320 0.000 0.000 0.209 257 K C 0.925 177.554 176.600 0.049 0.000 1.065 257 K CA 0.589 56.907 56.287 0.052 0.000 0.946 257 K CB -0.242 32.316 32.500 0.097 0.000 1.069 257 K HN 0.907 nan 8.250 nan 0.000 0.472 258 T N 0.509 115.099 114.554 0.060 0.000 2.769 258 T HA 0.496 4.846 4.350 0.000 0.000 0.293 258 T C 0.322 175.051 174.700 0.049 0.000 0.931 258 T CA -0.606 61.529 62.100 0.058 0.000 1.139 258 T CB 0.803 69.716 68.868 0.076 0.000 0.881 258 T HN 0.233 nan 8.240 nan 0.000 0.532 259 A N 3.004 125.848 122.820 0.039 0.000 2.531 259 A HA 0.526 4.846 4.320 0.000 0.000 0.236 259 A C 1.684 179.288 177.584 0.034 0.000 1.062 259 A CA 0.115 52.172 52.037 0.033 0.000 0.760 259 A CB -1.047 17.969 19.000 0.027 0.000 0.995 259 A HN 2.365 nan 8.150 nan 0.000 0.501 260 G N 0.645 109.465 108.800 0.032 0.000 2.176 260 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 260 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 260 G C 0.199 175.120 174.900 0.036 0.000 0.979 260 G CA 0.231 45.350 45.100 0.031 0.000 0.641 260 G HN 0.960 nan 8.290 nan 0.000 0.530 261 L N 1.148 122.397 121.223 0.043 0.000 2.410 261 L HA 0.644 4.984 4.340 0.000 0.000 0.273 261 L C 1.054 177.968 176.870 0.073 0.000 1.152 261 L CA -0.050 54.820 54.840 0.051 0.000 0.855 261 L CB 0.380 42.476 42.059 0.061 0.000 1.129 261 L HN 0.624 nan 8.230 nan 0.000 0.463 262 R N 2.889 123.445 120.500 0.094 0.000 2.756 262 R HA 0.482 4.822 4.340 0.000 0.000 0.273 262 R C -1.385 175.002 176.300 0.145 0.000 1.030 262 R CA -1.195 54.980 56.100 0.125 0.000 0.887 262 R CB 1.087 31.427 30.300 0.066 0.000 1.274 262 R HN 0.258 nan 8.270 nan 0.000 0.461 263 K N 0.241 120.686 120.400 0.075 0.000 2.149 263 K HA 0.199 4.520 4.320 0.000 0.000 0.245 263 K C -0.449 176.091 176.600 -0.100 0.000 1.024 263 K CA -0.595 55.622 56.287 -0.118 0.000 0.899 263 K CB 0.376 32.784 32.500 -0.153 0.000 1.038 263 K HN 0.374 nan 8.250 nan 0.000 0.496 264 L N 2.357 123.486 121.223 -0.156 0.000 2.255 264 L HA 0.132 4.472 4.340 0.000 0.000 0.289 264 L C -0.102 176.735 176.870 -0.055 0.000 1.046 264 L CA -0.030 54.765 54.840 -0.075 0.000 0.816 264 L CB 0.261 42.288 42.059 -0.054 0.000 1.197 264 L HN 0.418 nan 8.230 nan 0.000 0.427 265 K N 3.850 124.233 120.400 -0.029 0.000 2.894 265 K HA 0.308 4.628 4.320 0.000 0.000 0.325 265 K C 0.527 177.128 176.600 0.002 0.000 0.984 265 K CA -0.258 56.020 56.287 -0.016 0.000 1.266 265 K CB 0.143 32.637 32.500 -0.010 0.000 1.423 265 K HN 0.471 nan 8.250 nan 0.000 0.614 266 K N 0.983 121.387 120.400 0.007 0.000 2.287 266 K HA 0.002 4.322 4.320 0.000 0.000 0.199 266 K C 1.917 178.524 176.600 0.011 0.000 1.061 266 K CA 0.495 56.792 56.287 0.017 0.000 0.976 266 K CB 0.121 32.630 32.500 0.015 0.000 0.898 266 K HN 0.273 nan 8.250 nan 0.000 0.492 267 E N 1.720 121.923 120.200 0.004 0.000 2.118 267 E HA -0.197 4.153 4.350 0.000 0.000 0.195 267 E C 1.031 177.629 176.600 -0.002 0.000 0.992 267 E CA 1.774 58.174 56.400 0.000 0.000 0.804 267 E CB -0.277 29.423 29.700 0.001 0.000 0.741 267 E HN 0.359 nan 8.360 nan 0.000 0.458 268 D N 0.026 120.425 120.400 -0.002 0.000 2.348 268 D HA -0.084 4.556 4.640 0.000 0.000 0.216 268 D C 1.291 177.581 176.300 -0.017 0.000 0.970 268 D CA 0.351 54.346 54.000 -0.009 0.000 0.889 268 D CB 0.050 40.843 40.800 -0.011 0.000 0.912 268 D HN 0.097 nan 8.370 nan 0.000 0.524 269 I N 1.400 121.970 120.570 0.000 0.000 2.286 269 I HA -0.186 3.984 4.170 0.000 0.000 0.248 269 I C 1.282 177.356 176.117 -0.072 0.000 1.115 269 I CA 1.344 62.648 61.300 0.006 0.000 1.392 269 I CB -0.596 37.437 38.000 0.055 0.000 1.065 269 I HN 0.101 nan 8.210 nan 0.000 0.418 270 D N -0.006 120.359 120.400 -0.057 0.000 2.323 270 D HA -0.055 4.585 4.640 0.000 0.000 0.239 270 D C 1.814 178.106 176.300 -0.013 0.000 1.129 270 D CA 0.303 54.270 54.000 -0.056 0.000 0.865 270 D CB 0.626 41.396 40.800 -0.051 0.000 0.913 270 D HN 0.531 nan 8.370 nan 0.000 0.517 271 Q N -0.522 119.263 119.800 -0.024 0.000 2.620 271 Q HA -0.015 4.325 4.340 0.000 0.000 0.232 271 Q C 1.927 177.905 176.000 -0.038 0.000 0.836 271 Q CA 0.095 55.891 55.803 -0.011 0.000 0.938 271 Q CB 0.446 29.180 28.738 -0.007 0.000 1.242 271 Q HN -0.065 nan 8.270 nan 0.000 0.624 272 V N 1.443 121.298 119.914 -0.099 0.000 2.287 272 V HA -0.242 3.878 4.120 0.000 0.000 0.248 272 V C 2.057 177.968 176.094 -0.304 0.000 1.053 272 V CA 2.085 64.269 62.300 -0.195 0.000 1.027 272 V CB -0.730 30.915 31.823 -0.297 0.000 0.646 272 V HN 0.419 nan 8.190 nan 0.000 0.447 273 F N 1.061 120.611 119.950 -0.667 0.000 2.192 273 F HA -0.193 4.334 4.527 0.000 0.000 0.301 273 F C 2.431 178.069 175.800 -0.270 0.000 1.079 273 F CA 1.850 59.379 58.000 -0.786 0.000 1.303 273 F CB -0.021 38.512 39.000 -0.779 0.000 1.024 273 F HN 0.159 nan 8.300 nan 0.000 0.494 274 E N 0.075 120.252 120.200 -0.038 0.000 2.112 274 E HA -0.138 4.212 4.350 0.000 0.000 0.190 274 E C 2.195 178.797 176.600 0.003 0.000 0.979 274 E CA 0.971 57.359 56.400 -0.020 0.000 0.814 274 E CB -0.843 28.887 29.700 0.050 0.000 0.762 274 E HN 0.475 nan 8.360 nan 0.000 0.460 275 L N 0.229 121.486 121.223 0.057 0.000 2.141 275 L HA -0.084 4.256 4.340 0.000 0.000 0.209 275 L C 2.101 179.116 176.870 0.242 0.000 1.094 275 L CA 1.329 56.281 54.840 0.186 0.000 0.763 275 L CB -0.393 41.749 42.059 0.139 0.000 0.908 275 L HN -0.014 nan 8.230 nan 0.000 0.437 276 F N -0.180 119.730 119.950 -0.066 0.000 2.234 276 F HA -0.029 4.498 4.527 0.000 0.000 0.296 276 F C 2.236 178.019 175.800 -0.029 0.000 1.089 276 F CA 1.140 59.131 58.000 -0.015 0.000 1.343 276 F CB -0.217 38.676 39.000 -0.178 0.000 1.040 276 F HN -0.060 nan 8.300 nan 0.000 0.498 277 K N 0.470 120.699 120.400 -0.285 0.000 2.002 277 K HA -0.175 4.146 4.320 0.000 0.000 0.209 277 K C 2.366 178.825 176.600 -0.235 0.000 1.048 277 K CA 1.202 57.286 56.287 -0.338 0.000 0.930 277 K CB -0.672 31.624 32.500 -0.340 0.000 0.714 277 K HN 0.225 nan 8.250 nan 0.000 0.438 278 R N -0.166 120.253 120.500 -0.135 0.000 2.081 278 R HA -0.173 4.167 4.340 0.000 0.000 0.235 278 R C 2.360 178.553 176.300 -0.178 0.000 1.131 278 R CA 1.511 57.501 56.100 -0.182 0.000 0.960 278 R CB -0.427 29.756 30.300 -0.195 0.000 0.856 278 R HN 0.248 nan 8.270 nan 0.000 0.436 279 Y N 1.060 121.349 120.300 -0.018 0.000 2.163 279 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 279 Y C 2.398 178.118 175.900 -0.299 0.000 1.136 279 Y CA 1.842 59.959 58.100 0.028 0.000 1.147 279 Y CB -0.210 38.366 38.460 0.193 0.000 0.987 279 Y HN 0.097 nan 8.280 nan 0.000 0.509 280 Q N 0.201 119.821 119.800 -0.301 0.000 2.297 280 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 280 Q C 0.997 176.716 176.000 -0.467 0.000 0.962 280 Q CA 0.905 56.455 55.803 -0.422 0.000 0.879 280 Q CB -0.176 28.289 28.738 -0.454 0.000 0.947 280 Q HN 0.525 nan 8.270 nan 0.000 0.462 281 S N 0.181 115.642 115.700 -0.399 0.000 3.864 281 S HA 0.082 4.552 4.470 0.000 0.000 0.202 281 S C 0.577 174.954 174.600 -0.371 0.000 1.402 281 S CA -0.240 57.777 58.200 -0.305 0.000 1.072 281 S CB -0.214 62.847 63.200 -0.232 0.000 1.383 281 S HN 0.457 nan 8.310 nan 0.000 0.458 282 R N -0.697 119.494 120.500 -0.516 0.000 2.729 282 R HA 0.334 4.674 4.340 0.000 0.000 0.215 282 R C -0.525 175.557 176.300 -0.364 0.000 0.970 282 R CA -0.518 55.272 56.100 -0.516 0.000 1.196 282 R CB -0.063 29.773 30.300 -0.773 0.000 1.670 282 R HN 0.394 nan 8.270 nan 0.000 0.575 283 F N 2.936 122.803 119.950 -0.138 0.000 2.427 283 F HA 0.277 4.804 4.527 0.000 0.000 0.352 283 F C 1.316 177.082 175.800 -0.056 0.000 1.100 283 F CA -0.654 57.298 58.000 -0.080 0.000 1.191 283 F CB 1.392 40.357 39.000 -0.059 0.000 1.128 283 F HN -0.011 nan 8.300 nan 0.000 0.533 284 E N 1.437 121.725 120.200 0.146 0.000 2.152 284 E HA -0.110 4.240 4.350 0.000 0.000 0.192 284 E C -0.077 176.554 176.600 0.051 0.000 0.983 284 E CA 0.654 57.093 56.400 0.065 0.000 0.818 284 E CB 0.212 29.939 29.700 0.046 0.000 0.758 284 E HN 0.279 nan 8.360 nan 0.000 0.467 285 L N 1.761 123.016 121.223 0.054 0.000 2.319 285 L HA 0.328 4.668 4.340 0.000 0.000 0.281 285 L C -0.709 176.213 176.870 0.087 0.000 1.005 285 L CA -0.591 54.271 54.840 0.037 0.000 0.828 285 L CB 1.049 43.100 42.059 -0.014 0.000 1.227 285 L HN -0.077 nan 8.230 nan 0.000 0.415 286 I N 1.369 122.000 120.570 0.102 0.000 3.264 286 I HA 0.510 4.680 4.170 0.000 0.000 0.315 286 I C -1.428 174.754 176.117 0.108 0.000 1.154 286 I CA -0.786 60.613 61.300 0.165 0.000 0.962 286 I CB 2.023 40.128 38.000 0.175 0.000 1.265 286 I HN 0.762 nan 8.210 nan 0.000 0.463 287 Q N 2.686 122.552 119.800 0.109 0.000 2.307 287 Q HA 0.460 4.800 4.340 0.000 0.000 0.262 287 Q C -0.935 174.973 176.000 -0.152 0.000 0.961 287 Q CA -0.814 54.927 55.803 -0.103 0.000 0.882 287 Q CB 1.599 30.148 28.738 -0.316 0.000 1.264 287 Q HN 0.627 nan 8.270 nan 0.000 0.446 288 I N 4.205 124.724 120.570 -0.086 0.000 2.372 288 I HA 0.130 4.300 4.170 0.000 0.000 0.298 288 I C -0.277 175.874 176.117 0.057 0.000 1.137 288 I CA 0.011 61.326 61.300 0.025 0.000 1.314 288 I CB -1.312 36.716 38.000 0.047 0.000 1.444 288 I HN 0.479 nan 8.210 nan 0.000 0.541 289 F N 4.081 124.181 119.950 0.250 0.000 2.495 289 F HA 0.128 4.655 4.527 0.000 0.000 0.365 289 F C 1.682 177.791 175.800 0.514 0.000 1.090 289 F CA -0.044 58.194 58.000 0.398 0.000 1.235 289 F CB 0.733 40.081 39.000 0.580 0.000 1.119 289 F HN 0.497 nan 8.300 nan 0.000 0.562 290 T N -0.172 114.721 114.554 0.565 0.000 2.904 290 T HA 0.230 4.580 4.350 0.000 0.000 0.290 290 T C 1.004 175.865 174.700 0.269 0.000 1.018 290 T CA -0.947 61.389 62.100 0.394 0.000 1.075 290 T CB 1.283 70.279 68.868 0.214 0.000 0.986 290 T HN 0.608 nan 8.240 nan 0.000 0.523 291 K N 0.986 121.235 120.400 -0.250 0.000 2.218 291 K HA -0.182 4.138 4.320 0.000 0.000 0.205 291 K C 1.880 178.354 176.600 -0.209 0.000 1.046 291 K CA 1.806 57.619 56.287 -0.790 0.000 0.933 291 K CB -0.261 31.819 32.500 -0.701 0.000 0.728 291 K HN 0.798 nan 8.250 nan 0.000 0.454 292 E N 1.446 121.647 120.200 0.002 0.000 2.024 292 E HA -0.169 4.181 4.350 0.000 0.000 0.190 292 E C 1.969 178.705 176.600 0.227 0.000 0.974 292 E CA 0.847 57.304 56.400 0.095 0.000 0.810 292 E CB -0.038 29.705 29.700 0.071 0.000 0.775 292 E HN 0.599 nan 8.360 nan 0.000 0.453 293 E N -0.027 120.342 120.200 0.282 0.000 2.401 293 E HA -0.193 4.157 4.350 0.000 0.000 0.199 293 E C 1.868 178.759 176.600 0.485 0.000 1.023 293 E CA 0.568 57.193 56.400 0.375 0.000 0.859 293 E CB -0.462 29.441 29.700 0.338 0.000 0.780 293 E HN 0.317 nan 8.360 nan 0.000 0.523 294 F N 2.037 122.212 119.950 0.374 0.000 2.074 294 F HA -0.070 4.457 4.527 0.000 0.000 0.293 294 F C 2.393 178.356 175.800 0.272 0.000 1.116 294 F CA 1.837 60.043 58.000 0.342 0.000 1.212 294 F CB -0.090 39.154 39.000 0.406 0.000 0.998 294 F HN -0.028 nan 8.300 nan 0.000 0.471 295 E N -0.743 119.716 120.200 0.432 0.000 2.058 295 E HA -0.384 3.966 4.350 0.000 0.000 0.194 295 E C 2.234 178.915 176.600 0.136 0.000 0.997 295 E CA 1.706 58.261 56.400 0.257 0.000 0.801 295 E CB -0.454 29.373 29.700 0.212 0.000 0.746 295 E HN 0.698 nan 8.360 nan 0.000 0.450 296 H N 0.515 119.641 119.070 0.094 0.000 2.289 296 H HA -0.142 4.414 4.556 0.000 0.000 0.296 296 H C 1.971 177.298 175.328 -0.002 0.000 1.091 296 H CA 2.393 58.469 56.048 0.046 0.000 1.274 296 H CB -0.508 29.274 29.762 0.034 0.000 1.364 296 H HN 0.111 nan 8.280 nan 0.000 0.490 297 N N -0.638 117.735 118.700 -0.546 0.000 2.149 297 N HA -0.128 4.612 4.740 0.000 0.000 0.188 297 N C 0.933 176.130 175.510 -0.522 0.000 1.019 297 N CA 1.553 54.139 53.050 -0.773 0.000 0.857 297 N CB -0.232 37.903 38.487 -0.586 0.000 0.997 297 N HN 0.438 nan 8.380 nan 0.000 0.426 298 F N -0.840 118.981 119.950 -0.215 0.000 2.721 298 F HA 0.403 4.930 4.527 0.000 0.000 0.301 298 F C 0.085 175.833 175.800 -0.086 0.000 1.096 298 F CA -0.140 57.786 58.000 -0.124 0.000 1.308 298 F CB 0.613 39.375 39.000 -0.397 0.000 1.086 298 F HN -0.155 nan 8.300 nan 0.000 0.587 299 I N 0.159 120.757 120.570 0.047 0.000 2.382 299 I HA 0.382 4.552 4.170 0.000 0.000 0.285 299 I C 0.848 176.990 176.117 0.041 0.000 1.007 299 I CA -0.601 60.712 61.300 0.023 0.000 1.142 299 I CB 0.902 38.920 38.000 0.030 0.000 1.289 299 I HN 0.032 nan 8.210 nan 0.000 0.453 300 G N 4.198 112.999 108.800 0.002 0.000 2.485 300 G HA2 0.153 4.113 3.960 0.000 0.000 0.260 300 G HA3 0.153 4.113 3.960 0.000 0.000 0.260 300 G C -0.103 174.821 174.900 0.040 0.000 1.459 300 G CA -0.201 44.923 45.100 0.039 0.000 1.060 300 G HN 0.585 nan 8.290 nan 0.000 0.546 301 E N -0.171 120.048 120.200 0.031 0.000 2.404 301 E HA 0.066 4.416 4.350 0.000 0.000 0.261 301 E C 0.144 176.743 176.600 -0.002 0.000 1.074 301 E CA -0.261 56.158 56.400 0.032 0.000 0.917 301 E CB 0.587 30.309 29.700 0.036 0.000 0.965 301 E HN 0.212 nan 8.360 nan 0.000 0.433 302 E N 2.560 122.766 120.200 0.010 0.000 2.168 302 E HA -0.017 4.333 4.350 0.000 0.000 0.254 302 E C -0.934 175.660 176.600 -0.011 0.000 1.228 302 E CA 0.776 57.176 56.400 -0.000 0.000 0.956 302 E CB -0.950 28.756 29.700 0.011 0.000 1.031 302 E HN 0.708 nan 8.360 nan 0.000 0.441 303 S N 2.474 118.155 115.700 -0.030 0.000 3.349 303 S HA -0.229 4.241 4.470 0.000 0.000 0.437 303 S C -0.005 174.577 174.600 -0.029 0.000 0.771 303 S CA 0.263 58.442 58.200 -0.035 0.000 1.354 303 S CB -1.634 61.554 63.200 -0.020 0.000 1.126 303 S HN 0.454 nan 8.310 nan 0.000 0.687 304 L N 3.695 124.888 121.223 -0.048 0.000 2.352 304 L HA 0.694 5.034 4.340 0.000 0.000 0.269 304 L C -1.437 175.418 176.870 -0.025 0.000 1.034 304 L CA -2.591 52.229 54.840 -0.034 0.000 0.806 304 L CB 0.855 42.885 42.059 -0.048 0.000 1.244 304 L HN 0.439 nan 8.230 nan 0.000 0.447 305 P HA -0.010 nan 4.420 nan 0.000 0.272 305 P C 0.435 177.753 177.300 0.030 0.000 1.223 305 P CA -0.467 62.641 63.100 0.014 0.000 0.784 305 P CB 0.941 32.652 31.700 0.019 0.000 0.923 306 L N 2.178 123.436 121.223 0.057 0.000 2.265 306 L HA -0.155 4.185 4.340 0.000 0.000 0.215 306 L C 1.657 178.604 176.870 0.129 0.000 1.117 306 L CA 1.872 56.784 54.840 0.121 0.000 0.782 306 L CB -1.114 41.022 42.059 0.128 0.000 0.914 306 L HN 0.411 nan 8.230 nan 0.000 0.441 307 D N -1.822 118.621 120.400 0.073 0.000 2.317 307 D HA -0.154 4.487 4.640 0.000 0.000 0.211 307 D C 1.366 177.697 176.300 0.053 0.000 0.966 307 D CA 0.628 54.660 54.000 0.053 0.000 0.876 307 D CB 0.068 40.885 40.800 0.027 0.000 0.927 307 D HN 0.364 nan 8.370 nan 0.000 0.519 308 K N 0.148 120.581 120.400 0.054 0.000 2.387 308 K HA 0.045 4.365 4.320 0.000 0.000 0.197 308 K C 1.045 177.673 176.600 0.046 0.000 1.127 308 K CA -0.229 56.083 56.287 0.040 0.000 0.950 308 K CB 0.303 32.817 32.500 0.024 0.000 1.017 308 K HN 0.158 nan 8.250 nan 0.000 0.519 309 Q N 1.788 121.603 119.800 0.025 0.000 2.368 309 Q HA -0.075 4.265 4.340 0.000 0.000 0.331 309 Q C 0.649 176.626 176.000 -0.038 0.000 1.086 309 Q CA 0.027 55.764 55.803 -0.111 0.000 1.031 309 Q CB 0.712 29.256 28.738 -0.324 0.000 1.125 309 Q HN -0.098 nan 8.270 nan 0.000 0.389 310 V N 4.919 124.720 119.914 -0.188 0.000 3.085 310 V HA 0.137 4.257 4.120 0.000 0.000 0.245 310 V C 0.572 176.426 176.094 -0.399 0.000 1.114 310 V CA 0.303 62.489 62.300 -0.190 0.000 1.108 310 V CB 0.568 32.228 31.823 -0.273 0.000 0.798 310 V HN 0.661 nan 8.190 nan 0.000 0.471 311 I N 0.126 120.365 120.570 -0.550 0.000 2.545 311 I HA 0.489 4.659 4.170 0.000 0.000 0.292 311 I C -1.731 174.130 176.117 -0.427 0.000 1.040 311 I CA -0.537 60.512 61.300 -0.419 0.000 1.068 311 I CB 2.137 39.864 38.000 -0.454 0.000 1.251 311 I HN 0.096 nan 8.210 nan 0.000 0.424 312 F N 4.612 124.398 119.950 -0.273 0.000 2.676 312 F HA 0.331 4.858 4.527 0.000 0.000 0.371 312 F C 0.288 175.867 175.800 -0.369 0.000 1.141 312 F CA -0.445 57.316 58.000 -0.399 0.000 1.133 312 F CB 1.379 39.991 39.000 -0.647 0.000 1.376 312 F HN 0.172 nan 8.300 nan 0.000 0.491 313 S N 2.271 117.833 115.700 -0.230 0.000 2.489 313 S HA 0.723 5.193 4.470 0.000 0.000 0.291 313 S C -1.128 173.236 174.600 -0.393 0.000 1.151 313 S CA -0.548 57.629 58.200 -0.039 0.000 1.082 313 S CB 1.021 64.325 63.200 0.175 0.000 1.019 313 S HN 0.387 nan 8.310 nan 0.000 0.492 314 Y N 0.256 120.518 120.300 -0.065 0.000 2.581 314 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 314 Y C -0.086 175.631 175.900 -0.304 0.000 1.036 314 Y CA -0.863 57.085 58.100 -0.253 0.000 1.042 314 Y CB 1.683 39.873 38.460 -0.451 0.000 1.289 314 Y HN 0.461 nan 8.280 nan 0.000 0.471 315 V N 1.357 121.239 119.914 -0.053 0.000 3.188 315 V HA 0.700 4.820 4.120 0.000 0.000 0.305 315 V C -1.758 174.326 176.094 -0.018 0.000 1.232 315 V CA -0.815 61.474 62.300 -0.018 0.000 1.043 315 V CB 2.664 34.511 31.823 0.040 0.000 1.068 315 V HN 0.499 nan 8.190 nan 0.000 0.439 316 V N 3.353 123.271 119.914 0.005 0.000 2.448 316 V HA 0.543 4.663 4.120 0.000 0.000 0.295 316 V C -0.303 175.804 176.094 0.021 0.000 1.025 316 V CA -0.466 61.844 62.300 0.017 0.000 0.859 316 V CB 1.627 33.466 31.823 0.025 0.000 0.988 316 V HN 0.890 nan 8.190 nan 0.000 0.431 317 E N 3.595 123.808 120.200 0.021 0.000 2.171 317 E HA 0.380 4.730 4.350 0.000 0.000 0.271 317 E C -0.834 175.776 176.600 0.017 0.000 0.916 317 E CA -0.724 55.686 56.400 0.018 0.000 0.774 317 E CB 1.271 30.981 29.700 0.016 0.000 1.128 317 E HN 0.589 nan 8.360 nan 0.000 0.403 318 Q N 3.612 123.421 119.800 0.015 0.000 2.299 318 Q HA 0.134 4.474 4.340 0.000 0.000 0.246 318 Q C -1.734 174.274 176.000 0.014 0.000 0.935 318 Q CA -1.710 54.102 55.803 0.014 0.000 0.887 318 Q CB 0.929 29.674 28.738 0.012 0.000 1.223 318 Q HN 0.468 nan 8.270 nan 0.000 0.439 319 P HA -0.254 nan 4.420 nan 0.000 0.219 319 P C 0.487 177.793 177.300 0.011 0.000 1.158 319 P CA 1.968 65.076 63.100 0.012 0.000 0.895 319 P CB 0.096 31.803 31.700 0.012 0.000 0.792 320 D N -2.622 117.784 120.400 0.011 0.000 2.348 320 D HA 0.044 4.684 4.640 0.000 0.000 0.216 320 D C 1.430 177.736 176.300 0.010 0.000 0.970 320 D CA 1.231 55.237 54.000 0.010 0.000 0.889 320 D CB -0.872 39.934 40.800 0.010 0.000 0.912 320 D HN 0.353 nan 8.370 nan 0.000 0.524 321 G N -0.549 108.258 108.800 0.011 0.000 2.205 321 G HA2 -0.234 3.726 3.960 0.000 0.000 0.180 321 G HA3 -0.234 3.726 3.960 0.000 0.000 0.180 321 G C 0.075 174.982 174.900 0.011 0.000 1.004 321 G CA -0.176 44.931 45.100 0.010 0.000 0.670 321 G HN 0.471 nan 8.290 nan 0.000 0.496 322 K N 0.549 120.956 120.400 0.012 0.000 2.205 322 K HA 0.604 4.924 4.320 0.000 0.000 0.279 322 K C -0.137 176.471 176.600 0.013 0.000 1.027 322 K CA -0.792 55.503 56.287 0.014 0.000 0.932 322 K CB 0.490 33.000 32.500 0.016 0.000 1.032 322 K HN 0.046 nan 8.250 nan 0.000 0.466 323 I N 3.965 124.543 120.570 0.014 0.000 2.363 323 I HA -0.028 4.142 4.170 0.000 0.000 0.292 323 I C 1.159 177.284 176.117 0.013 0.000 1.075 323 I CA 0.456 61.765 61.300 0.015 0.000 1.333 323 I CB 1.375 39.382 38.000 0.011 0.000 1.415 323 I HN 0.742 nan 8.210 nan 0.000 0.502 324 T N 3.847 118.407 114.554 0.009 0.000 2.814 324 T HA 0.065 4.415 4.350 0.000 0.000 0.254 324 T C -0.143 174.546 174.700 -0.018 0.000 1.037 324 T CA 0.708 62.800 62.100 -0.014 0.000 1.143 324 T CB -0.090 68.773 68.868 -0.008 0.000 0.866 324 T HN 0.646 nan 8.240 nan 0.000 0.431 325 D N -0.044 120.373 120.400 0.028 0.000 2.661 325 D HA 0.530 5.170 4.640 0.000 0.000 0.228 325 D C -1.232 175.149 176.300 0.135 0.000 1.210 325 D CA -0.851 53.191 54.000 0.070 0.000 0.826 325 D CB 1.179 42.013 40.800 0.056 0.000 1.542 325 D HN 0.280 nan 8.370 nan 0.000 0.447 326 F N 0.697 120.639 119.950 -0.014 0.000 2.576 326 F HA 0.830 5.357 4.527 0.000 0.000 0.313 326 F C -1.863 173.994 175.800 0.095 0.000 1.078 326 F CA -1.222 56.734 58.000 -0.073 0.000 0.921 326 F CB 1.393 40.346 39.000 -0.079 0.000 1.232 326 F HN 0.421 nan 8.300 nan 0.000 0.459 327 F N 0.844 120.523 119.950 -0.452 0.000 2.790 327 F HA 0.923 5.450 4.527 0.000 0.000 0.337 327 F C -1.050 174.613 175.800 -0.229 0.000 1.163 327 F CA -0.838 56.852 58.000 -0.517 0.000 0.997 327 F CB 1.609 40.565 39.000 -0.073 0.000 1.437 327 F HN 0.760 nan 8.300 nan 0.000 0.512 328 S N 0.200 116.216 115.700 0.526 0.000 2.558 328 S HA 0.752 5.222 4.470 0.000 0.000 0.277 328 S C -1.557 173.478 174.600 0.725 0.000 1.143 328 S CA -0.896 57.659 58.200 0.592 0.000 0.865 328 S CB 1.452 65.111 63.200 0.764 0.000 1.102 328 S HN 1.350 nan 8.310 nan 0.000 0.454 329 F N -0.758 119.569 119.950 0.629 0.000 2.613 329 F HA 0.854 5.381 4.527 0.000 0.000 0.310 329 F C -1.181 174.847 175.800 0.380 0.000 1.085 329 F CA -1.516 56.761 58.000 0.461 0.000 0.945 329 F CB 0.850 40.092 39.000 0.403 0.000 1.298 329 F HN 0.801 nan 8.300 nan 0.000 0.455 330 Y N -0.197 120.277 120.300 0.291 0.000 2.341 330 Y HA 0.710 5.260 4.550 0.000 0.000 0.338 330 Y C -0.315 175.711 175.900 0.211 0.000 0.965 330 Y CA -1.370 56.775 58.100 0.074 0.000 1.108 330 Y CB 1.468 39.721 38.460 -0.345 0.000 1.180 330 Y HN 0.847 nan 8.280 nan 0.000 0.458 331 S N 5.563 121.408 115.700 0.242 0.000 2.531 331 S HA 0.380 4.850 4.470 0.000 0.000 0.279 331 S C -0.779 173.866 174.600 0.076 0.000 1.305 331 S CA -0.553 57.719 58.200 0.119 0.000 1.058 331 S CB 0.160 63.476 63.200 0.193 0.000 0.899 331 S HN 0.761 nan 8.310 nan 0.000 0.493 332 L N 7.899 129.107 121.223 -0.026 0.000 2.563 332 L HA 0.459 4.799 4.340 0.000 0.000 0.259 332 L C -2.679 174.073 176.870 -0.197 0.000 1.034 332 L CA -1.537 53.214 54.840 -0.147 0.000 0.899 332 L CB 2.075 44.009 42.059 -0.209 0.000 1.159 332 L HN 0.545 nan 8.230 nan 0.000 0.456 333 P HA 0.336 nan 4.420 nan 0.000 0.278 333 P C -0.839 176.427 177.300 -0.056 0.000 1.258 333 P CA -0.261 62.717 63.100 -0.203 0.000 0.811 333 P CB 1.223 32.841 31.700 -0.136 0.000 1.063 334 F N -1.046 118.707 119.950 -0.329 0.000 2.523 334 F HA 0.311 4.838 4.527 0.000 0.000 0.329 334 F C 1.025 176.704 175.800 -0.202 0.000 1.061 334 F CA -0.818 56.998 58.000 -0.306 0.000 0.967 334 F CB 2.209 40.979 39.000 -0.383 0.000 1.218 334 F HN 0.059 nan 8.300 nan 0.000 0.480 335 T N 3.900 118.466 114.554 0.021 0.000 2.837 335 T HA 0.391 4.741 4.350 0.000 0.000 0.285 335 T C -0.282 174.423 174.700 0.009 0.000 0.984 335 T CA -0.445 61.651 62.100 -0.007 0.000 1.049 335 T CB 0.664 69.521 68.868 -0.018 0.000 0.947 335 T HN 0.119 nan 8.240 nan 0.000 0.472 336 I N 4.817 125.388 120.570 0.002 0.000 2.336 336 I HA 0.410 4.580 4.170 0.000 0.000 0.292 336 I C -0.062 176.071 176.117 0.027 0.000 0.991 336 I CA -0.636 60.677 61.300 0.020 0.000 1.227 336 I CB 0.910 38.905 38.000 -0.009 0.000 1.366 336 I HN 0.459 nan 8.210 nan 0.000 0.466 337 L N 6.650 127.897 121.223 0.040 0.000 2.334 337 L HA 0.500 4.840 4.340 0.000 0.000 0.273 337 L C 0.378 177.264 176.870 0.027 0.000 1.013 337 L CA -0.662 54.190 54.840 0.020 0.000 0.816 337 L CB 0.989 43.048 42.059 -0.000 0.000 1.278 337 L HN 0.550 nan 8.230 nan 0.000 0.431 338 N N 0.772 119.479 118.700 0.012 0.000 2.782 338 N HA -0.219 4.521 4.740 0.000 0.000 0.251 338 N C -0.514 175.002 175.510 0.009 0.000 1.101 338 N CA 0.735 53.791 53.050 0.009 0.000 0.764 338 N CB -1.510 36.983 38.487 0.010 0.000 1.122 338 N HN 0.697 nan 8.380 nan 0.000 0.561 339 N N 0.007 118.715 118.700 0.013 0.000 2.399 339 N HA 0.282 5.022 4.740 0.000 0.000 0.280 339 N C 0.667 176.168 175.510 -0.015 0.000 1.008 339 N CA -0.036 53.022 53.050 0.013 0.000 0.894 339 N CB 1.065 39.583 38.487 0.052 0.000 1.273 339 N HN -0.028 nan 8.380 nan 0.000 0.486 340 T N 2.673 117.202 114.554 -0.042 0.000 2.622 340 T HA -0.160 4.190 4.350 0.000 0.000 0.266 340 T C 1.716 176.340 174.700 -0.128 0.000 1.047 340 T CA 1.355 63.411 62.100 -0.072 0.000 1.159 340 T CB 0.114 68.937 68.868 -0.074 0.000 0.863 340 T HN 0.517 nan 8.240 nan 0.000 0.422 341 K N -0.355 119.911 120.400 -0.225 0.000 2.007 341 K HA 0.005 4.325 4.320 0.000 0.000 0.206 341 K C -0.117 176.193 176.600 -0.484 0.000 1.047 341 K CA 0.886 56.896 56.287 -0.462 0.000 0.937 341 K CB 0.048 32.066 32.500 -0.804 0.000 0.718 341 K HN 0.388 nan 8.250 nan 0.000 0.438 342 Y N -0.087 120.177 120.300 -0.060 0.000 2.420 342 Y HA 0.236 4.786 4.550 0.000 0.000 0.334 342 Y C 0.827 176.687 175.900 -0.066 0.000 1.094 342 Y CA -0.878 57.178 58.100 -0.073 0.000 1.126 342 Y CB 1.663 40.063 38.460 -0.099 0.000 1.217 342 Y HN -0.219 nan 8.280 nan 0.000 0.462 343 K N 0.884 121.340 120.400 0.093 0.000 2.425 343 K HA 0.125 4.445 4.320 0.000 0.000 0.201 343 K C -0.598 176.006 176.600 0.007 0.000 1.128 343 K CA 0.397 56.702 56.287 0.031 0.000 1.000 343 K CB 0.659 33.164 32.500 0.009 0.000 0.961 343 K HN 0.874 nan 8.250 nan 0.000 0.555 344 D N -0.155 120.241 120.400 -0.006 0.000 2.596 344 D HA 0.313 4.953 4.640 0.000 0.000 0.262 344 D C -1.073 175.144 176.300 -0.139 0.000 1.210 344 D CA -0.749 53.216 54.000 -0.058 0.000 0.873 344 D CB 1.618 42.388 40.800 -0.050 0.000 1.408 344 D HN -0.208 nan 8.370 nan 0.000 0.441 345 L N 0.540 121.645 121.223 -0.196 0.000 2.441 345 L HA 0.560 4.900 4.340 0.000 0.000 0.270 345 L C -0.095 176.574 176.870 -0.334 0.000 0.973 345 L CA -0.088 54.551 54.840 -0.334 0.000 0.842 345 L CB 1.701 43.452 42.059 -0.513 0.000 1.239 345 L HN 0.680 nan 8.230 nan 0.000 0.406 346 G N 5.997 114.612 108.800 -0.308 0.000 2.354 346 G HA2 0.494 4.454 3.960 0.000 0.000 0.266 346 G HA3 0.494 4.454 3.960 0.000 0.000 0.266 346 G C -0.495 174.180 174.900 -0.375 0.000 1.242 346 G CA -0.115 44.814 45.100 -0.284 0.000 0.923 346 G HN 0.588 nan 8.290 nan 0.000 0.476 347 I N 2.724 123.060 120.570 -0.389 0.000 2.476 347 I HA 0.300 4.470 4.170 0.000 0.000 0.281 347 I C 0.749 176.593 176.117 -0.455 0.000 1.040 347 I CA -0.727 60.263 61.300 -0.517 0.000 1.094 347 I CB 1.925 39.493 38.000 -0.721 0.000 1.219 347 I HN 0.553 nan 8.210 nan 0.000 0.450 348 G N 4.798 113.338 108.800 -0.435 0.000 2.395 348 G HA2 0.496 4.456 3.960 0.000 0.000 0.283 348 G HA3 0.496 4.456 3.960 0.000 0.000 0.283 348 G C -1.412 173.060 174.900 -0.713 0.000 1.178 348 G CA -0.079 44.815 45.100 -0.344 0.000 0.837 348 G HN 0.446 nan 8.290 nan 0.000 0.518 349 Y N 1.093 121.073 120.300 -0.533 0.000 2.332 349 Y HA 0.276 4.826 4.550 0.000 0.000 0.326 349 Y C 0.224 175.931 175.900 -0.322 0.000 0.978 349 Y CA -0.854 56.892 58.100 -0.590 0.000 1.205 349 Y CB 1.954 39.874 38.460 -0.899 0.000 1.131 349 Y HN 0.533 nan 8.280 nan 0.000 0.462 350 L N 4.177 125.179 121.223 -0.369 0.000 2.525 350 L HA 0.011 4.351 4.340 0.000 0.000 0.278 350 L C -0.792 176.328 176.870 0.417 0.000 1.218 350 L CA 0.659 55.514 54.840 0.025 0.000 0.878 350 L CB -0.004 41.994 42.059 -0.101 0.000 1.127 350 L HN 0.670 nan 8.230 nan 0.000 0.492 351 Y N 3.663 124.198 120.300 0.392 0.000 3.326 351 Y HA 0.424 4.974 4.550 0.000 0.000 0.306 351 Y C -0.680 175.472 175.900 0.419 0.000 1.652 351 Y CA -1.157 57.203 58.100 0.434 0.000 0.810 351 Y CB 0.082 38.910 38.460 0.612 0.000 1.269 351 Y HN 0.466 nan 8.280 nan 0.000 0.744 352 Y N 1.501 122.019 120.300 0.363 0.000 2.336 352 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 352 Y C -0.735 175.349 175.900 0.307 0.000 1.211 352 Y CA 0.229 58.571 58.100 0.404 0.000 1.346 352 Y CB 0.239 38.916 38.460 0.363 0.000 1.271 352 Y HN 0.297 nan 8.280 nan 0.000 0.538 353 Y N -0.918 119.587 120.300 0.340 0.000 2.571 353 Y HA 0.895 5.445 4.550 0.000 0.000 0.341 353 Y C -1.515 174.465 175.900 0.132 0.000 1.076 353 Y CA -1.872 56.184 58.100 -0.074 0.000 1.029 353 Y CB 1.363 39.827 38.460 0.007 0.000 1.308 353 Y HN 0.631 nan 8.280 nan 0.000 0.461 354 A N 2.113 124.963 122.820 0.050 0.000 2.442 354 A HA 0.611 4.931 4.320 0.000 0.000 0.284 354 A C -0.920 176.574 177.584 -0.150 0.000 1.058 354 A CA -0.394 51.519 52.037 -0.206 0.000 0.738 354 A CB 1.473 20.756 19.000 0.472 0.000 1.242 354 A HN 0.938 nan 8.150 nan 0.000 0.421 355 T N -0.195 114.107 114.554 -0.419 0.000 2.937 355 T HA 0.543 4.893 4.350 0.000 0.000 0.283 355 T C 0.263 174.756 174.700 -0.344 0.000 1.012 355 T CA 0.389 62.387 62.100 -0.170 0.000 0.997 355 T CB 1.100 69.952 68.868 -0.026 0.000 1.136 355 T HN 0.746 nan 8.240 nan 0.000 0.551 356 D N -0.214 119.871 120.400 -0.525 0.000 2.500 356 D HA 0.280 4.920 4.640 0.000 0.000 0.217 356 D C 1.679 177.650 176.300 -0.547 0.000 1.159 356 D CA 0.341 53.555 54.000 -1.311 0.000 0.828 356 D CB -0.532 39.541 40.800 -1.212 0.000 1.039 356 D HN 0.478 nan 8.370 nan 0.000 0.512 357 A N 1.966 124.693 122.820 -0.156 0.000 1.927 357 A HA -0.234 4.086 4.320 0.000 0.000 0.220 357 A C 1.631 179.331 177.584 0.194 0.000 1.185 357 A CA 2.085 54.148 52.037 0.043 0.000 0.639 357 A CB -0.630 18.427 19.000 0.095 0.000 0.820 357 A HN 0.437 nan 8.150 nan 0.000 0.451 358 D N -1.930 118.638 120.400 0.280 0.000 2.395 358 D HA 0.112 4.752 4.640 0.000 0.000 0.226 358 D C 1.030 177.652 176.300 0.537 0.000 1.146 358 D CA -0.391 53.883 54.000 0.457 0.000 0.830 358 D CB -0.786 40.200 40.800 0.309 0.000 0.958 358 D HN 0.580 nan 8.370 nan 0.000 0.501 359 F N 0.957 120.991 119.950 0.140 0.000 2.259 359 F HA -0.118 4.409 4.527 0.000 0.000 0.298 359 F C 2.345 178.140 175.800 -0.009 0.000 1.088 359 F CA 0.412 58.446 58.000 0.057 0.000 1.358 359 F CB 0.241 39.266 39.000 0.041 0.000 1.040 359 F HN -0.012 nan 8.300 nan 0.000 0.505 360 Q N 0.306 120.155 119.800 0.082 0.000 2.030 360 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 360 Q C 0.237 176.113 176.000 -0.206 0.000 0.986 360 Q CA 1.136 56.820 55.803 -0.198 0.000 0.843 360 Q CB -0.532 27.880 28.738 -0.543 0.000 0.904 360 Q HN 0.234 nan 8.270 nan 0.000 0.420 361 F N 1.320 121.303 119.950 0.056 0.000 2.518 361 F HA 0.051 4.578 4.527 0.000 0.000 0.359 361 F C 1.362 177.160 175.800 -0.003 0.000 1.118 361 F CA -0.007 58.008 58.000 0.026 0.000 1.287 361 F CB 0.472 39.489 39.000 0.029 0.000 1.132 361 F HN -0.142 nan 8.300 nan 0.000 0.587 362 K N 0.093 120.587 120.400 0.157 0.000 2.228 362 K HA -0.077 4.243 4.320 0.000 0.000 0.202 362 K C -0.120 176.506 176.600 0.044 0.000 1.051 362 K CA 0.877 57.201 56.287 0.061 0.000 0.960 362 K CB -0.003 32.522 32.500 0.041 0.000 0.743 362 K HN 0.519 nan 8.250 nan 0.000 0.458 363 D N -0.038 120.407 120.400 0.076 0.000 2.308 363 D HA 0.106 4.747 4.640 0.000 0.000 0.242 363 D C 0.492 176.775 176.300 -0.028 0.000 1.059 363 D CA -0.394 53.625 54.000 0.032 0.000 0.830 363 D CB 1.251 42.087 40.800 0.060 0.000 1.161 363 D HN -0.160 nan 8.370 nan 0.000 0.494 364 R N 2.863 123.274 120.500 -0.148 0.000 2.096 364 R HA -0.069 4.271 4.340 0.000 0.000 0.235 364 R C 0.747 176.786 176.300 -0.436 0.000 1.127 364 R CA 1.218 57.100 56.100 -0.364 0.000 0.968 364 R CB -0.058 29.860 30.300 -0.637 0.000 0.861 364 R HN 0.487 nan 8.270 nan 0.000 0.440 365 F N 0.586 120.523 119.950 -0.022 0.000 2.693 365 F HA 0.121 4.648 4.527 0.000 0.000 0.303 365 F C 0.242 176.018 175.800 -0.040 0.000 1.097 365 F CA -0.750 57.235 58.000 -0.025 0.000 1.330 365 F CB 0.048 39.037 39.000 -0.017 0.000 1.067 365 F HN -0.010 nan 8.300 nan 0.000 0.565 366 D N 1.702 122.132 120.400 0.050 0.000 2.487 366 D HA -0.017 4.623 4.640 0.000 0.000 0.243 366 D C -1.608 174.645 176.300 -0.079 0.000 1.154 366 D CA -1.453 52.537 54.000 -0.017 0.000 0.876 366 D CB 1.093 41.860 40.800 -0.054 0.000 1.161 366 D HN -0.065 nan 8.370 nan 0.000 0.478 367 P HA -0.204 nan 4.420 nan 0.000 0.216 367 P C 0.786 178.009 177.300 -0.127 0.000 1.157 367 P CA 1.849 64.916 63.100 -0.054 0.000 0.880 367 P CB 0.144 31.827 31.700 -0.028 0.000 0.791 368 K N -0.904 119.373 120.400 -0.204 0.000 2.155 368 K HA 0.030 4.350 4.320 0.000 0.000 0.203 368 K C 2.147 178.373 176.600 -0.624 0.000 1.052 368 K CA 1.218 57.325 56.287 -0.301 0.000 0.948 368 K CB -0.511 31.855 32.500 -0.222 0.000 0.728 368 K HN 0.036 nan 8.250 nan 0.000 0.448 369 A N 0.886 123.171 122.820 -0.892 0.000 1.969 369 A HA -0.116 4.204 4.320 0.000 0.000 0.218 369 A C 2.144 179.536 177.584 -0.321 0.000 1.169 369 A CA 1.678 53.152 52.037 -0.939 0.000 0.635 369 A CB -0.659 17.968 19.000 -0.621 0.000 0.810 369 A HN 0.180 nan 8.150 nan 0.000 0.445 370 T N -0.615 113.816 114.554 -0.205 0.000 2.770 370 T HA -0.089 4.261 4.350 0.000 0.000 0.263 370 T C 2.019 176.700 174.700 -0.032 0.000 1.039 370 T CA 1.463 63.522 62.100 -0.068 0.000 1.142 370 T CB -0.149 68.710 68.868 -0.014 0.000 0.868 370 T HN 0.539 nan 8.240 nan 0.000 0.435 371 K N 0.904 121.269 120.400 -0.058 0.000 2.152 371 K HA -0.084 4.236 4.320 0.000 0.000 0.206 371 K C 2.353 178.960 176.600 0.012 0.000 1.048 371 K CA 1.265 57.543 56.287 -0.015 0.000 0.933 371 K CB -0.250 32.238 32.500 -0.021 0.000 0.721 371 K HN 0.288 nan 8.250 nan 0.000 0.447 372 A N 1.476 124.293 122.820 -0.006 0.000 1.873 372 A HA -0.121 4.199 4.320 0.000 0.000 0.215 372 A C 2.125 179.772 177.584 0.105 0.000 1.186 372 A CA 0.967 53.049 52.037 0.074 0.000 0.616 372 A CB -0.572 18.521 19.000 0.156 0.000 0.823 372 A HN 0.370 nan 8.150 nan 0.000 0.442 373 L N -0.554 120.733 121.223 0.107 0.000 2.046 373 L HA -0.217 4.123 4.340 0.000 0.000 0.208 373 L C 2.664 179.634 176.870 0.166 0.000 1.077 373 L CA 2.188 57.126 54.840 0.163 0.000 0.747 373 L CB -0.305 41.862 42.059 0.181 0.000 0.896 373 L HN 0.519 nan 8.230 nan 0.000 0.432 374 K N -0.901 119.579 120.400 0.133 0.000 1.985 374 K HA -0.250 4.070 4.320 0.000 0.000 0.210 374 K C 2.036 178.704 176.600 0.112 0.000 1.047 374 K CA 2.123 58.493 56.287 0.139 0.000 0.932 374 K CB -0.373 32.186 32.500 0.098 0.000 0.716 374 K HN 0.193 nan 8.250 nan 0.000 0.439 375 T N 0.193 114.793 114.554 0.077 0.000 2.822 375 T HA -0.175 4.175 4.350 0.000 0.000 0.270 375 T C 1.887 176.618 174.700 0.051 0.000 1.064 375 T CA 1.618 63.749 62.100 0.052 0.000 1.131 375 T CB -0.149 68.744 68.868 0.042 0.000 0.858 375 T HN 0.204 nan 8.240 nan 0.000 0.483 376 R N 0.334 120.877 120.500 0.072 0.000 2.057 376 R HA 0.279 4.619 4.340 0.000 0.000 0.224 376 R C 2.488 178.815 176.300 0.046 0.000 1.136 376 R CA 1.178 57.318 56.100 0.067 0.000 0.968 376 R CB -0.949 29.402 30.300 0.084 0.000 0.863 376 R HN 0.427 nan 8.270 nan 0.000 0.433 377 L N -0.250 121.014 121.223 0.068 0.000 2.042 377 L HA -0.272 4.068 4.340 0.000 0.000 0.210 377 L C 2.499 179.246 176.870 -0.204 0.000 1.076 377 L CA 1.589 56.401 54.840 -0.047 0.000 0.749 377 L CB -0.670 41.488 42.059 0.164 0.000 0.893 377 L HN 0.300 nan 8.230 nan 0.000 0.432 378 C N 0.062 119.343 119.300 -0.031 0.000 2.398 378 C HA -0.190 4.270 4.460 0.000 0.000 0.276 378 C C 2.657 177.620 174.990 -0.044 0.000 1.222 378 C CA 0.857 59.860 59.018 -0.024 0.000 1.746 378 C CB -0.838 26.918 27.740 0.027 0.000 2.039 378 C HN 0.521 nan 8.230 nan 0.000 0.470 379 E N 0.449 120.638 120.200 -0.018 0.000 2.033 379 E HA -0.222 4.128 4.350 0.000 0.000 0.199 379 E C 2.083 178.697 176.600 0.024 0.000 1.011 379 E CA 1.372 57.787 56.400 0.024 0.000 0.815 379 E CB -0.271 29.450 29.700 0.035 0.000 0.755 379 E HN 0.615 nan 8.360 nan 0.000 0.451 380 L N 0.190 121.396 121.223 -0.029 0.000 1.976 380 L HA -0.207 4.133 4.340 0.000 0.000 0.209 380 L C 2.491 179.135 176.870 -0.377 0.000 1.071 380 L CA 0.843 55.666 54.840 -0.028 0.000 0.746 380 L CB -0.369 41.748 42.059 0.096 0.000 0.890 380 L HN 0.123 nan 8.230 nan 0.000 0.432 381 I N -1.204 119.046 120.570 -0.533 0.000 2.286 381 I HA -0.312 3.858 4.170 0.000 0.000 0.248 381 I C 2.403 178.267 176.117 -0.423 0.000 1.115 381 I CA 1.248 62.148 61.300 -0.667 0.000 1.392 381 I CB -0.533 36.898 38.000 -0.949 0.000 1.065 381 I HN 0.148 nan 8.210 nan 0.000 0.418 382 Y N 1.386 121.480 120.300 -0.343 0.000 2.315 382 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 382 Y C 1.962 177.684 175.900 -0.296 0.000 1.154 382 Y CA 1.673 59.622 58.100 -0.252 0.000 1.229 382 Y CB -0.286 38.083 38.460 -0.152 0.000 0.980 382 Y HN 0.226 nan 8.280 nan 0.000 0.540 383 D N -0.644 119.564 120.400 -0.320 0.000 2.305 383 D HA 0.047 4.687 4.640 0.000 0.000 0.206 383 D C 2.205 178.236 176.300 -0.448 0.000 0.974 383 D CA 0.954 54.756 54.000 -0.331 0.000 0.871 383 D CB -0.203 40.553 40.800 -0.073 0.000 0.947 383 D HN 0.439 nan 8.370 nan 0.000 0.516 384 A N 0.345 122.731 122.820 -0.724 0.000 1.898 384 A HA -0.166 4.154 4.320 0.000 0.000 0.216 384 A C 2.473 179.392 177.584 -1.108 0.000 1.181 384 A CA 1.007 52.523 52.037 -0.867 0.000 0.620 384 A CB -0.900 17.482 19.000 -1.031 0.000 0.819 384 A HN 0.304 nan 8.150 nan 0.000 0.442 385 C N -0.475 118.158 119.300 -1.111 0.000 2.413 385 C HA -0.147 4.313 4.460 0.000 0.000 0.278 385 C C 2.577 177.096 174.990 -0.785 0.000 1.224 385 C CA 1.163 59.526 59.018 -1.092 0.000 1.732 385 C CB -1.416 25.867 27.740 -0.761 0.000 2.050 385 C HN 0.651 nan 8.230 nan 0.000 0.463 386 I N 0.637 120.817 120.570 -0.650 0.000 2.194 386 I HA -0.260 3.910 4.170 0.000 0.000 0.246 386 I C 2.390 178.281 176.117 -0.377 0.000 1.093 386 I CA 1.607 62.620 61.300 -0.477 0.000 1.355 386 I CB -0.561 37.176 38.000 -0.437 0.000 1.046 386 I HN 0.363 nan 8.210 nan 0.000 0.413 387 L N 0.515 121.509 121.223 -0.381 0.000 2.017 387 L HA -0.202 4.138 4.340 0.000 0.000 0.208 387 L C 2.910 179.637 176.870 -0.239 0.000 1.073 387 L CA 1.428 56.128 54.840 -0.232 0.000 0.745 387 L CB -0.782 41.157 42.059 -0.199 0.000 0.894 387 L HN 0.260 nan 8.230 nan 0.000 0.432 388 A N -0.080 122.387 122.820 -0.588 0.000 1.902 388 A HA -0.250 4.070 4.320 0.000 0.000 0.217 388 A C 2.416 179.744 177.584 -0.426 0.000 1.181 388 A CA 1.893 53.515 52.037 -0.693 0.000 0.623 388 A CB -0.478 17.839 19.000 -1.137 0.000 0.818 388 A HN 0.309 nan 8.150 nan 0.000 0.443 389 K N -0.324 119.827 120.400 -0.415 0.000 2.063 389 K HA -0.194 4.126 4.320 0.000 0.000 0.208 389 K C 1.645 178.126 176.600 -0.199 0.000 1.048 389 K CA 1.602 57.713 56.287 -0.293 0.000 0.928 389 K CB -0.255 32.070 32.500 -0.291 0.000 0.713 389 K HN 0.453 nan 8.250 nan 0.000 0.442 390 N N 0.590 119.186 118.700 -0.173 0.000 2.223 390 N HA -0.125 4.615 4.740 0.000 0.000 0.185 390 N C 1.229 176.716 175.510 -0.037 0.000 1.016 390 N CA 1.083 54.081 53.050 -0.088 0.000 0.863 390 N CB -0.123 38.327 38.487 -0.060 0.000 0.983 390 N HN 0.230 nan 8.380 nan 0.000 0.429 391 A N 1.079 123.867 122.820 -0.053 0.000 2.265 391 A HA 0.009 4.329 4.320 0.000 0.000 0.213 391 A C 0.100 177.652 177.584 -0.054 0.000 1.255 391 A CA -0.176 51.858 52.037 -0.005 0.000 0.862 391 A CB -0.479 18.458 19.000 -0.104 0.000 0.852 391 A HN 0.287 nan 8.150 nan 0.000 0.484 392 N N -0.594 118.058 118.700 -0.080 0.000 2.714 392 N HA -0.153 4.587 4.740 0.000 0.000 0.253 392 N C -0.471 174.955 175.510 -0.139 0.000 1.024 392 N CA 1.486 54.481 53.050 -0.092 0.000 0.726 392 N CB -1.430 37.028 38.487 -0.048 0.000 0.908 392 N HN 0.680 nan 8.380 nan 0.000 0.542 393 M N -0.545 118.938 119.600 -0.195 0.000 2.598 393 M HA 0.345 4.825 4.480 0.000 0.000 0.317 393 M C 0.615 176.762 176.300 -0.255 0.000 1.179 393 M CA -0.789 54.367 55.300 -0.239 0.000 0.936 393 M CB 1.491 33.926 32.600 -0.275 0.000 1.713 393 M HN -0.176 nan 8.290 nan 0.000 0.460 394 D N 0.300 120.529 120.400 -0.286 0.000 2.454 394 D HA 0.227 4.867 4.640 0.000 0.000 0.214 394 D C -0.326 175.801 176.300 -0.288 0.000 1.088 394 D CA 0.624 54.452 54.000 -0.288 0.000 0.855 394 D CB 1.630 42.230 40.800 -0.333 0.000 1.025 394 D HN 0.270 nan 8.370 nan 0.000 0.502 395 V N 0.476 120.205 119.914 -0.308 0.000 3.049 395 V HA 0.474 4.594 4.120 0.000 0.000 0.309 395 V C -2.033 173.922 176.094 -0.231 0.000 1.148 395 V CA -0.885 61.252 62.300 -0.272 0.000 0.990 395 V CB 3.065 34.706 31.823 -0.303 0.000 1.039 395 V HN -0.121 nan 8.190 nan 0.000 0.430 396 F N 5.047 124.763 119.950 -0.390 0.000 2.460 396 F HA 0.559 5.086 4.527 0.000 0.000 0.341 396 F C 0.109 175.786 175.800 -0.206 0.000 1.130 396 F CA -0.563 57.212 58.000 -0.374 0.000 0.962 396 F CB 1.403 40.162 39.000 -0.402 0.000 1.171 396 F HN 0.538 nan 8.300 nan 0.000 0.436 397 N N 4.601 122.913 118.700 -0.647 0.000 2.422 397 N HA 0.703 5.443 4.740 0.000 0.000 0.266 397 N C -1.082 174.245 175.510 -0.304 0.000 1.007 397 N CA -0.400 52.372 53.050 -0.464 0.000 0.941 397 N CB 1.512 39.575 38.487 -0.707 0.000 1.115 397 N HN 0.608 nan 8.380 nan 0.000 0.492 398 A N 2.257 125.041 122.820 -0.060 0.000 2.454 398 A HA 0.738 5.058 4.320 0.000 0.000 0.302 398 A C -1.014 176.553 177.584 -0.028 0.000 1.079 398 A CA -0.592 51.406 52.037 -0.064 0.000 0.731 398 A CB 1.020 19.883 19.000 -0.228 0.000 1.299 398 A HN 0.496 nan 8.150 nan 0.000 0.413 399 L N -0.408 120.810 121.223 -0.009 0.000 2.304 399 L HA 0.617 4.957 4.340 0.000 0.000 0.268 399 L C 1.595 178.401 176.870 -0.107 0.000 1.010 399 L CA -0.118 54.694 54.840 -0.048 0.000 0.813 399 L CB 0.674 42.716 42.059 -0.028 0.000 1.315 399 L HN 0.792 nan 8.230 nan 0.000 0.445 400 T N -3.650 110.840 114.554 -0.107 0.000 3.155 400 T HA -0.018 4.332 4.350 0.000 0.000 0.264 400 T C 0.802 175.433 174.700 -0.115 0.000 1.160 400 T CA 0.383 62.410 62.100 -0.121 0.000 1.075 400 T CB -0.796 68.028 68.868 -0.073 0.000 0.921 400 T HN 0.676 nan 8.240 nan 0.000 0.533 401 S N 0.707 116.347 115.700 -0.100 0.000 2.596 401 S HA 0.370 4.840 4.470 0.000 0.000 0.260 401 S C 0.308 174.806 174.600 -0.170 0.000 1.336 401 S CA -0.798 57.311 58.200 -0.151 0.000 0.993 401 S CB 0.510 63.632 63.200 -0.130 0.000 0.923 401 S HN 0.714 nan 8.310 nan 0.000 0.567 402 Q N -0.307 119.267 119.800 -0.376 0.000 0.968 402 Q HA -0.195 4.145 4.340 0.000 0.000 0.349 402 Q C -0.386 175.561 176.000 -0.088 0.000 1.042 402 Q CA 1.130 56.569 55.803 -0.606 0.000 0.517 402 Q CB -1.215 27.366 28.738 -0.261 0.000 5.043 402 Q HN 0.857 nan 8.270 nan 0.000 0.448 403 D N -0.040 120.530 120.400 0.284 0.000 2.336 403 D HA 0.027 4.667 4.640 0.000 0.000 0.229 403 D C 0.883 177.262 176.300 0.132 0.000 1.061 403 D CA 0.215 54.417 54.000 0.337 0.000 0.875 403 D CB -0.286 40.836 40.800 0.535 0.000 0.904 403 D HN 0.239 nan 8.370 nan 0.000 0.525 404 N N 0.508 119.193 118.700 -0.026 0.000 2.091 404 N HA -0.164 4.576 4.740 0.000 0.000 0.193 404 N C 1.721 176.659 175.510 -0.954 0.000 1.021 404 N CA 1.106 53.753 53.050 -0.672 0.000 0.862 404 N CB -0.660 37.554 38.487 -0.456 0.000 1.018 404 N HN 0.101 nan 8.380 nan 0.000 0.429 405 T N 1.412 115.709 114.554 -0.429 0.000 2.751 405 T HA -0.132 4.218 4.350 0.000 0.000 0.268 405 T C 1.895 176.443 174.700 -0.253 0.000 1.045 405 T CA 0.750 62.673 62.100 -0.295 0.000 1.142 405 T CB -0.255 68.538 68.868 -0.125 0.000 0.851 405 T HN 0.212 nan 8.240 nan 0.000 0.474 406 L N 0.102 121.210 121.223 -0.192 0.000 2.131 406 L HA -0.081 4.259 4.340 0.000 0.000 0.210 406 L C 2.050 178.924 176.870 0.008 0.000 1.092 406 L CA 1.537 56.361 54.840 -0.027 0.000 0.759 406 L CB -0.367 41.763 42.059 0.118 0.000 0.903 406 L HN 0.490 nan 8.230 nan 0.000 0.435 407 F N -3.938 115.995 119.950 -0.028 0.000 2.727 407 F HA 0.237 4.764 4.527 0.000 0.000 0.302 407 F C 1.804 177.571 175.800 -0.054 0.000 1.107 407 F CA -0.305 57.670 58.000 -0.041 0.000 1.277 407 F CB -0.746 38.218 39.000 -0.061 0.000 1.079 407 F HN -0.236 nan 8.300 nan 0.000 0.594 408 L N 1.018 121.991 121.223 -0.417 0.000 1.997 408 L HA -0.228 4.112 4.340 0.000 0.000 0.216 408 L C 2.179 179.111 176.870 0.102 0.000 1.074 408 L CA 1.936 56.610 54.840 -0.276 0.000 0.763 408 L CB -0.664 41.156 42.059 -0.399 0.000 0.890 408 L HN 0.167 nan 8.230 nan 0.000 0.434 409 D N -0.069 120.357 120.400 0.043 0.000 2.075 409 D HA -0.169 4.471 4.640 0.000 0.000 0.196 409 D C 1.729 178.094 176.300 0.108 0.000 0.985 409 D CA 1.428 55.477 54.000 0.081 0.000 0.834 409 D CB -0.411 40.410 40.800 0.034 0.000 0.987 409 D HN 0.274 nan 8.370 nan 0.000 0.452 410 D N 0.030 120.483 120.400 0.088 0.000 2.322 410 D HA -0.107 4.533 4.640 0.000 0.000 0.210 410 D C 1.435 177.797 176.300 0.104 0.000 0.983 410 D CA 0.508 54.553 54.000 0.075 0.000 0.902 410 D CB -0.004 40.832 40.800 0.060 0.000 0.905 410 D HN 0.224 nan 8.370 nan 0.000 0.483 411 L N -0.500 120.855 121.223 0.219 0.000 2.728 411 L HA 0.219 4.559 4.340 0.000 0.000 0.238 411 L C 0.067 177.089 176.870 0.255 0.000 1.143 411 L CA -0.078 54.935 54.840 0.288 0.000 0.937 411 L CB 0.085 42.433 42.059 0.481 0.000 1.225 411 L HN -0.052 nan 8.230 nan 0.000 0.507 412 K N 0.102 120.620 120.400 0.198 0.000 3.203 412 K HA -0.183 4.137 4.320 0.000 0.000 0.270 412 K C -0.639 175.981 176.600 0.034 0.000 1.132 412 K CA 0.290 56.625 56.287 0.080 0.000 0.794 412 K CB -1.939 30.555 32.500 -0.010 0.000 1.270 412 K HN 0.043 nan 8.250 nan 0.000 0.491 413 F N 1.729 121.707 119.950 0.046 0.000 2.515 413 F HA 0.213 4.740 4.527 0.000 0.000 0.353 413 F C 1.641 177.456 175.800 0.025 0.000 1.213 413 F CA 0.012 58.036 58.000 0.040 0.000 1.194 413 F CB 0.607 39.626 39.000 0.032 0.000 1.488 413 F HN 0.182 nan 8.300 nan 0.000 0.619 414 G N 3.912 112.781 108.800 0.115 0.000 2.484 414 G HA2 0.275 4.235 3.960 0.000 0.000 0.235 414 G HA3 0.275 4.235 3.960 0.000 0.000 0.235 414 G C -2.684 172.291 174.900 0.125 0.000 1.282 414 G CA -0.982 44.176 45.100 0.097 0.000 0.857 414 G HN 0.239 nan 8.290 nan 0.000 0.571 415 P HA 0.294 nan 4.420 nan 0.000 0.281 415 P C 0.264 177.627 177.300 0.105 0.000 1.252 415 P CA -0.111 63.037 63.100 0.079 0.000 0.778 415 P CB 1.507 33.234 31.700 0.045 0.000 0.895 416 G N 2.116 111.006 108.800 0.151 0.000 2.348 416 G HA2 0.242 4.202 3.960 0.000 0.000 0.312 416 G HA3 0.242 4.202 3.960 0.000 0.000 0.312 416 G C 0.571 175.473 174.900 0.004 0.000 1.126 416 G CA -0.575 44.638 45.100 0.188 0.000 0.865 416 G HN 0.540 nan 8.290 nan 0.000 0.474 417 D N 1.593 121.973 120.400 -0.033 0.000 2.352 417 D HA 0.019 4.659 4.640 0.000 0.000 0.232 417 D C 1.042 177.201 176.300 -0.235 0.000 1.055 417 D CA -0.079 53.845 54.000 -0.126 0.000 0.891 417 D CB 0.051 40.843 40.800 -0.013 0.000 0.897 417 D HN 0.363 nan 8.370 nan 0.000 0.529 418 G N -0.304 108.425 108.800 -0.117 0.000 2.476 418 G HA2 0.451 4.411 3.960 0.000 0.000 0.269 418 G HA3 0.451 4.411 3.960 0.000 0.000 0.269 418 G C -1.075 173.654 174.900 -0.284 0.000 1.195 418 G CA -0.590 44.533 45.100 0.040 0.000 0.843 418 G HN 0.092 nan 8.290 nan 0.000 0.545 419 F N -0.341 119.734 119.950 0.209 0.000 2.563 419 F HA 0.482 5.009 4.527 0.000 0.000 0.316 419 F C -0.011 175.789 175.800 -0.000 0.000 1.076 419 F CA -0.881 57.146 58.000 0.044 0.000 0.921 419 F CB 2.511 41.545 39.000 0.058 0.000 1.209 419 F HN 0.123 nan 8.300 nan 0.000 0.462 420 L N 3.044 124.292 121.223 0.042 0.000 2.319 420 L HA 0.477 4.817 4.340 0.000 0.000 0.281 420 L C -1.258 175.602 176.870 -0.015 0.000 1.005 420 L CA -0.572 54.240 54.840 -0.048 0.000 0.828 420 L CB 1.299 43.201 42.059 -0.262 0.000 1.227 420 L HN 0.692 nan 8.230 nan 0.000 0.415 421 N N 3.730 122.399 118.700 -0.053 0.000 2.479 421 N HA 0.430 5.170 4.740 0.000 0.000 0.285 421 N C -1.256 173.983 175.510 -0.451 0.000 1.075 421 N CA -0.164 52.773 53.050 -0.188 0.000 0.967 421 N CB 1.093 39.447 38.487 -0.221 0.000 1.137 421 N HN 0.243 nan 8.380 nan 0.000 0.472 422 F N 2.283 121.947 119.950 -0.477 0.000 2.415 422 F HA 0.399 4.926 4.527 0.000 0.000 0.348 422 F C -0.458 174.968 175.800 -0.623 0.000 1.119 422 F CA -0.444 57.330 58.000 -0.377 0.000 1.069 422 F CB 0.543 39.428 39.000 -0.192 0.000 1.124 422 F HN 0.369 nan 8.300 nan 0.000 0.472 423 Y N 3.164 123.318 120.300 -0.244 0.000 2.485 423 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 423 Y C -0.615 175.049 175.900 -0.393 0.000 0.998 423 Y CA -1.098 56.678 58.100 -0.539 0.000 1.059 423 Y CB 1.741 39.383 38.460 -1.365 0.000 1.234 423 Y HN 0.289 nan 8.280 nan 0.000 0.461 424 L N 3.616 124.838 121.223 -0.002 0.000 2.325 424 L HA 0.379 4.719 4.340 0.000 0.000 0.281 424 L C -0.906 176.187 176.870 0.372 0.000 1.004 424 L CA -0.646 54.314 54.840 0.200 0.000 0.823 424 L CB 1.248 43.436 42.059 0.215 0.000 1.236 424 L HN 0.546 nan 8.230 nan 0.000 0.415 425 F N 4.311 124.522 119.950 0.434 0.000 2.443 425 F HA 0.141 4.668 4.527 0.000 0.000 0.353 425 F C 1.417 177.449 175.800 0.385 0.000 1.101 425 F CA 0.240 58.510 58.000 0.450 0.000 1.226 425 F CB 0.343 39.589 39.000 0.409 0.000 1.140 425 F HN 0.729 nan 8.300 nan 0.000 0.557 426 N N 4.541 123.037 118.700 -0.340 0.000 2.727 426 N HA -0.319 4.421 4.740 0.000 0.000 0.249 426 N C -1.708 174.016 175.510 0.356 0.000 1.048 426 N CA 0.545 53.531 53.050 -0.108 0.000 0.714 426 N CB -0.919 37.536 38.487 -0.053 0.000 0.959 426 N HN 0.691 nan 8.380 nan 0.000 0.544 427 Y N -0.356 120.004 120.300 0.100 0.000 2.376 427 Y HA 0.353 4.903 4.550 0.000 0.000 0.321 427 Y C -1.067 174.840 175.900 0.011 0.000 1.189 427 Y CA -0.859 57.293 58.100 0.087 0.000 1.069 427 Y CB 0.987 39.494 38.460 0.078 0.000 1.292 427 Y HN 0.099 nan 8.280 nan 0.000 0.430 428 R N 3.887 124.122 120.500 -0.442 0.000 2.312 428 R HA 0.896 5.236 4.340 0.000 0.000 0.311 428 R C -1.354 174.726 176.300 -0.368 0.000 1.004 428 R CA -0.342 55.572 56.100 -0.309 0.000 0.902 428 R CB 1.022 31.162 30.300 -0.268 0.000 1.073 428 R HN 0.744 nan 8.270 nan 0.000 0.457 429 A N 3.738 126.483 122.820 -0.125 0.000 2.520 429 A HA 0.364 4.684 4.320 0.000 0.000 0.298 429 A C -1.167 176.396 177.584 -0.035 0.000 1.051 429 A CA -0.908 51.106 52.037 -0.038 0.000 0.690 429 A CB 1.317 20.395 19.000 0.129 0.000 1.281 429 A HN 0.698 nan 8.150 nan 0.000 0.402 430 K N 1.448 121.830 120.400 -0.030 0.000 2.319 430 K HA 0.347 4.667 4.320 0.000 0.000 0.265 430 K C -2.429 174.154 176.600 -0.028 0.000 1.000 430 K CA -1.094 55.174 56.287 -0.032 0.000 0.943 430 K CB 0.101 32.585 32.500 -0.027 0.000 0.950 430 K HN 0.401 nan 8.250 nan 0.000 0.485 431 P HA -0.056 nan 4.420 nan 0.000 0.265 431 P C -0.791 176.483 177.300 -0.042 0.000 1.187 431 P CA 0.453 63.527 63.100 -0.044 0.000 0.766 431 P CB 0.371 32.046 31.700 -0.042 0.000 0.820 432 I N 1.397 121.932 120.570 -0.059 0.000 2.406 432 I HA 0.177 4.347 4.170 0.000 0.000 0.290 432 I C 0.736 176.806 176.117 -0.078 0.000 0.999 432 I CA -0.794 60.469 61.300 -0.063 0.000 1.124 432 I CB 1.103 39.050 38.000 -0.088 0.000 1.289 432 I HN 0.316 nan 8.210 nan 0.000 0.441 433 T N 1.480 116.003 114.554 -0.051 0.000 2.849 433 T HA 0.089 4.439 4.350 0.000 0.000 0.289 433 T C 1.081 175.732 174.700 -0.081 0.000 1.010 433 T CA -0.013 62.058 62.100 -0.049 0.000 1.161 433 T CB 0.584 69.442 68.868 -0.016 0.000 0.989 433 T HN 0.913 nan 8.240 nan 0.000 0.523 434 G N 0.901 109.654 108.800 -0.079 0.000 3.277 434 G HA2 0.486 4.446 3.960 0.000 0.000 0.243 434 G HA3 0.486 4.446 3.960 0.000 0.000 0.243 434 G C 1.111 175.973 174.900 -0.063 0.000 1.107 434 G CA -0.148 44.893 45.100 -0.098 0.000 0.771 434 G HN 1.822 nan 8.290 nan 0.000 0.544 435 G N -0.276 108.497 108.800 -0.046 0.000 2.141 435 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 435 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 435 G C 0.081 174.971 174.900 -0.018 0.000 0.982 435 G CA 0.235 45.313 45.100 -0.036 0.000 0.662 435 G HN 0.503 nan 8.290 nan 0.000 0.527 436 L N 0.254 121.473 121.223 -0.006 0.000 2.362 436 L HA 0.444 4.784 4.340 0.000 0.000 0.275 436 L C 0.320 177.191 176.870 0.003 0.000 0.998 436 L CA -1.003 53.846 54.840 0.015 0.000 0.820 436 L CB 1.698 43.785 42.059 0.047 0.000 1.270 436 L HN 0.136 nan 8.230 nan 0.000 0.415 437 N N 3.347 122.051 118.700 0.007 0.000 2.424 437 N HA 0.179 4.919 4.740 0.000 0.000 0.257 437 N C -1.650 173.860 175.510 -0.001 0.000 1.250 437 N CA -1.035 52.015 53.050 -0.001 0.000 0.946 437 N CB 0.577 39.065 38.487 0.001 0.000 1.175 437 N HN 0.363 nan 8.380 nan 0.000 0.477 438 P HA -0.251 nan 4.420 nan 0.000 0.225 438 P C -0.161 177.136 177.300 -0.006 0.000 1.154 438 P CA 1.602 64.695 63.100 -0.012 0.000 0.885 438 P CB -0.021 31.672 31.700 -0.012 0.000 0.785 439 D N -3.138 117.268 120.400 0.009 0.000 2.772 439 D HA 0.056 4.696 4.640 0.000 0.000 0.272 439 D C -0.015 176.316 176.300 0.051 0.000 1.314 439 D CA -0.666 53.347 54.000 0.022 0.000 0.835 439 D CB -0.766 40.047 40.800 0.022 0.000 1.080 439 D HN -0.072 nan 8.370 nan 0.000 0.482 440 N N 0.147 118.884 118.700 0.061 0.000 2.765 440 N HA -0.205 4.535 4.740 0.000 0.000 0.248 440 N C -0.023 175.552 175.510 0.108 0.000 1.063 440 N CA 1.331 54.458 53.050 0.128 0.000 0.862 440 N CB -1.890 36.738 38.487 0.235 0.000 1.145 440 N HN 0.649 nan 8.380 nan 0.000 0.581 441 S N -0.345 115.392 115.700 0.063 0.000 2.614 441 S HA 0.366 4.836 4.470 0.000 0.000 0.265 441 S C 0.357 174.973 174.600 0.028 0.000 1.303 441 S CA -0.771 57.455 58.200 0.043 0.000 1.000 441 S CB 1.192 64.410 63.200 0.029 0.000 0.935 441 S HN 0.147 nan 8.310 nan 0.000 0.551 442 N N 2.156 120.863 118.700 0.011 0.000 2.468 442 N HA 0.121 4.861 4.740 0.000 0.000 0.265 442 N C -0.851 174.652 175.510 -0.011 0.000 1.199 442 N CA 0.089 53.133 53.050 -0.011 0.000 0.928 442 N CB 0.294 38.762 38.487 -0.033 0.000 1.059 442 N HN 0.675 nan 8.380 nan 0.000 0.467 443 D N 2.541 122.933 120.400 -0.014 0.000 2.441 443 D HA 0.083 4.723 4.640 0.000 0.000 0.221 443 D C 1.178 177.477 176.300 -0.002 0.000 1.156 443 D CA -0.524 53.471 54.000 -0.008 0.000 0.896 443 D CB 0.273 41.067 40.800 -0.009 0.000 1.028 443 D HN 0.465 nan 8.370 nan 0.000 0.509 444 I N 1.498 122.069 120.570 0.001 0.000 2.761 444 I HA -0.028 4.142 4.170 0.000 0.000 0.261 444 I C 1.797 177.940 176.117 0.042 0.000 1.198 444 I CA 0.671 61.980 61.300 0.014 0.000 1.482 444 I CB -0.104 37.901 38.000 0.009 0.000 1.100 444 I HN 0.040 nan 8.210 nan 0.000 0.445 445 K N 1.158 121.575 120.400 0.028 0.000 1.995 445 K HA 0.079 4.399 4.320 0.000 0.000 0.207 445 K C 2.333 178.965 176.600 0.052 0.000 1.041 445 K CA 1.249 57.553 56.287 0.029 0.000 0.942 445 K CB -0.202 32.286 32.500 -0.020 0.000 0.731 445 K HN 0.188 nan 8.250 nan 0.000 0.439 446 R N 0.485 120.984 120.500 -0.001 0.000 2.127 446 R HA 0.099 4.439 4.340 0.000 0.000 0.217 446 R C 0.365 176.780 176.300 0.192 0.000 1.074 446 R CA 0.307 56.394 56.100 -0.023 0.000 0.991 446 R CB 0.058 30.303 30.300 -0.092 0.000 0.895 446 R HN 0.155 nan 8.270 nan 0.000 0.450 447 R N -0.745 119.831 120.500 0.125 0.000 3.860 447 R HA -0.218 4.122 4.340 0.000 0.000 0.460 447 R C -0.153 176.195 176.300 0.079 0.000 0.241 447 R CA 1.187 57.351 56.100 0.107 0.000 1.452 447 R CB -1.386 29.015 30.300 0.168 0.000 1.021 447 R HN 0.228 nan 8.270 nan 0.000 0.555 448 S N -0.500 115.239 115.700 0.066 0.000 2.536 448 S HA 0.393 4.863 4.470 0.000 0.000 0.298 448 S C -0.099 174.534 174.600 0.055 0.000 1.083 448 S CA -0.797 57.402 58.200 -0.000 0.000 0.995 448 S CB 1.410 64.544 63.200 -0.110 0.000 1.058 448 S HN 0.471 nan 8.310 nan 0.000 0.488 449 N N 2.102 120.830 118.700 0.047 0.000 2.235 449 N HA 0.142 4.882 4.740 0.000 0.000 0.209 449 N C -0.590 174.913 175.510 -0.012 0.000 1.122 449 N CA 0.163 53.297 53.050 0.140 0.000 0.845 449 N CB 0.649 39.216 38.487 0.133 0.000 1.004 449 N HN 0.325 nan 8.380 nan 0.000 0.499 450 V N 0.608 120.386 119.914 -0.226 0.000 2.427 450 V HA 0.241 4.361 4.120 0.000 0.000 0.268 450 V C 1.431 177.271 176.094 -0.424 0.000 1.046 450 V CA -0.023 62.072 62.300 -0.341 0.000 0.970 450 V CB 1.162 32.655 31.823 -0.550 0.000 1.001 450 V HN 0.223 nan 8.190 nan 0.000 0.476 451 G N 4.031 112.723 108.800 -0.180 0.000 2.762 451 G HA2 0.140 4.100 3.960 0.000 0.000 0.209 451 G HA3 0.140 4.100 3.960 0.000 0.000 0.209 451 G C 0.506 175.543 174.900 0.228 0.000 1.134 451 G CA 0.402 45.481 45.100 -0.034 0.000 0.781 451 G HN 0.673 nan 8.290 nan 0.000 0.528 452 V N 0.128 120.172 119.914 0.218 0.000 2.686 452 V HA 0.614 4.734 4.120 0.000 0.000 0.295 452 V C -0.257 175.978 176.094 0.235 0.000 1.055 452 V CA -1.048 61.480 62.300 0.380 0.000 1.050 452 V CB 1.494 33.534 31.823 0.361 0.000 0.984 452 V HN -0.090 nan 8.190 nan 0.000 0.482 453 V N 5.856 125.832 119.914 0.104 0.000 2.349 453 V HA 0.408 4.528 4.120 0.000 0.000 0.284 453 V C 0.187 176.506 176.094 0.375 0.000 1.014 453 V CA -0.457 61.917 62.300 0.123 0.000 0.826 453 V CB 1.167 32.897 31.823 -0.156 0.000 1.009 453 V HN 0.849 nan 8.190 nan 0.000 0.431 454 M N 4.445 124.261 119.600 0.360 0.000 2.247 454 M HA 0.536 5.016 4.480 0.000 0.000 0.326 454 M C -0.085 176.389 176.300 0.290 0.000 1.134 454 M CA -0.123 55.351 55.300 0.290 0.000 1.136 454 M CB 1.466 34.162 32.600 0.159 0.000 1.454 454 M HN 0.410 nan 8.290 nan 0.000 0.467 455 L N 0.000 121.341 121.223 0.196 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.961 54.840 0.201 0.000 0.813 455 L CB 0.000 42.194 42.059 0.225 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502