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 2nov_1_A DATA FIRST_RESID 29 DATA SEQUENCE ALPDIRDGLK PVQRRILYSM NKDSNTFDKS YRKSAKSVGN IMGNFHPHGD DATA SEQUENCE SSIYDAMVRM SQNWKNREIL VEMHGNNGSM DGDPPAAMRY TEARLSEIAG DATA SEQUENCE YLLQDIEKKT VPFAWNFDDT EKEPTVLPAA FPNLLVNGST GISXGYATDI DATA SEQUENCE PPHNLAEVID AAVYMIDHPT AKIDKLMEFL PGPDFPTGAI IQGRDEIKKA DATA SEQUENCE YETGKGRVVV RSKTEIEKLK GGKEQIVITE IPYEINKANL VKKIDDVRVN DATA SEQUENCE NKVAXXXEVR DEXXXXXLRI AIXXXXDANT ELVLNYLFKY TDLQINYNFN DATA SEQUENCE MVAIDNFTPR QVGIVPILSS YIAHRREVIL ARSRFDKEKA EKRLHIVEGL DATA SEQUENCE IRVISILDEV IALIRASENK ADAKENLKVX YDFTEEQAEA IVTLQLYRLT DATA SEQUENCE NTDVVVLQEE EAELREKIAM LAAIIGDERT MYNLMKKELR EVKKKFATPR DATA SEQUENCE LSSL 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.571 177.584 -0.022 0.000 1.274 29 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 29 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 30 L N 2.200 123.410 121.223 -0.022 0.000 2.331 30 L HA 0.595 4.936 4.340 0.000 0.000 0.275 30 L C -2.243 174.609 176.870 -0.031 0.000 1.022 30 L CA -1.975 52.852 54.840 -0.021 0.000 0.812 30 L CB 0.903 42.953 42.059 -0.015 0.000 1.257 30 L HN 0.192 nan 8.230 nan 0.000 0.435 31 P HA 0.085 nan 4.420 nan 0.000 0.274 31 P C -1.283 175.985 177.300 -0.055 0.000 1.256 31 P CA -0.398 62.673 63.100 -0.048 0.000 0.795 31 P CB 0.832 32.505 31.700 -0.044 0.000 1.038 32 D N -0.361 119.993 120.400 -0.076 0.000 2.274 32 D HA 0.185 4.825 4.640 0.000 0.000 0.239 32 D C 1.344 177.586 176.300 -0.096 0.000 1.104 32 D CA -0.553 53.394 54.000 -0.089 0.000 0.840 32 D CB 0.163 40.895 40.800 -0.115 0.000 1.100 32 D HN 0.114 nan 8.370 nan 0.000 0.477 33 I N 2.842 123.366 120.570 -0.076 0.000 2.147 33 I HA -0.370 3.800 4.170 0.000 0.000 0.245 33 I C 2.182 178.254 176.117 -0.075 0.000 1.059 33 I CA 1.502 62.764 61.300 -0.063 0.000 1.320 33 I CB -0.736 37.242 38.000 -0.038 0.000 1.021 33 I HN 0.430 nan 8.210 nan 0.000 0.415 34 R N 0.971 121.392 120.500 -0.132 0.000 2.073 34 R HA -0.147 4.193 4.340 0.000 0.000 0.234 34 R C 1.439 177.642 176.300 -0.162 0.000 1.134 34 R CA 1.770 57.742 56.100 -0.213 0.000 0.952 34 R CB -0.632 29.316 30.300 -0.586 0.000 0.850 34 R HN 0.701 nan 8.270 nan 0.000 0.433 35 D N -1.930 118.348 120.400 -0.202 0.000 2.469 35 D HA 0.091 4.731 4.640 0.000 0.000 0.213 35 D C 0.943 177.132 176.300 -0.186 0.000 1.135 35 D CA 0.484 54.377 54.000 -0.177 0.000 0.834 35 D CB 0.410 41.107 40.800 -0.172 0.000 1.009 35 D HN 0.262 nan 8.370 nan 0.000 0.507 36 G N 0.951 109.659 108.800 -0.153 0.000 2.233 36 G HA2 -0.287 3.673 3.960 0.000 0.000 0.270 36 G HA3 -0.287 3.673 3.960 0.000 0.000 0.270 36 G C -0.032 174.804 174.900 -0.108 0.000 1.011 36 G CA 0.792 45.816 45.100 -0.127 0.000 0.762 36 G HN 0.430 nan 8.290 nan 0.000 0.511 37 L N -0.782 120.372 121.223 -0.114 0.000 2.330 37 L HA 0.565 4.905 4.340 0.000 0.000 0.271 37 L C 0.560 177.375 176.870 -0.091 0.000 1.013 37 L CA -1.141 53.639 54.840 -0.101 0.000 0.816 37 L CB 1.572 43.564 42.059 -0.112 0.000 1.287 37 L HN -0.034 nan 8.230 nan 0.000 0.435 38 K N 1.925 122.275 120.400 -0.082 0.000 2.143 38 K HA 0.280 4.600 4.320 0.000 0.000 0.272 38 K C -1.839 174.704 176.600 -0.096 0.000 1.001 38 K CA -1.651 54.590 56.287 -0.077 0.000 0.915 38 K CB 1.318 33.779 32.500 -0.066 0.000 1.047 38 K HN 0.188 nan 8.250 nan 0.000 0.458 39 P HA -0.295 nan 4.420 nan 0.000 0.219 39 P C 1.422 178.626 177.300 -0.160 0.000 1.153 39 P CA 0.923 63.963 63.100 -0.101 0.000 0.865 39 P CB 0.204 31.877 31.700 -0.046 0.000 0.788 40 V N -0.675 119.111 119.914 -0.212 0.000 2.358 40 V HA -0.286 3.834 4.120 0.000 0.000 0.246 40 V C 2.149 178.138 176.094 -0.174 0.000 1.047 40 V CA 1.912 64.025 62.300 -0.310 0.000 1.035 40 V CB -0.951 30.689 31.823 -0.306 0.000 0.658 40 V HN 0.128 nan 8.190 nan 0.000 0.452 41 Q N -0.338 119.387 119.800 -0.125 0.000 2.124 41 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 41 Q C 2.386 178.335 176.000 -0.084 0.000 0.977 41 Q CA 2.153 57.902 55.803 -0.090 0.000 0.850 41 Q CB -0.287 28.403 28.738 -0.080 0.000 0.901 41 Q HN 0.680 nan 8.270 nan 0.000 0.429 42 R N 1.019 121.455 120.500 -0.107 0.000 2.066 42 R HA -0.102 4.238 4.340 0.000 0.000 0.232 42 R C 2.144 178.379 176.300 -0.108 0.000 1.131 42 R CA 1.300 57.331 56.100 -0.115 0.000 0.955 42 R CB -0.009 30.198 30.300 -0.155 0.000 0.851 42 R HN 0.047 nan 8.270 nan 0.000 0.432 43 R N 0.150 120.571 120.500 -0.132 0.000 2.105 43 R HA -0.112 4.228 4.340 0.000 0.000 0.239 43 R C 2.279 178.543 176.300 -0.060 0.000 1.135 43 R CA 1.945 57.962 56.100 -0.138 0.000 0.967 43 R CB -0.378 29.869 30.300 -0.088 0.000 0.861 43 R HN 0.339 nan 8.270 nan 0.000 0.442 44 I N 0.491 121.043 120.570 -0.031 0.000 2.163 44 I HA -0.305 3.865 4.170 0.000 0.000 0.240 44 I C 2.200 178.326 176.117 0.015 0.000 1.081 44 I CA 1.302 62.609 61.300 0.012 0.000 1.353 44 I CB -0.298 37.703 38.000 0.003 0.000 1.054 44 I HN 0.147 nan 8.210 nan 0.000 0.407 45 L N -0.462 120.764 121.223 0.004 0.000 1.970 45 L HA -0.281 4.059 4.340 0.000 0.000 0.212 45 L C 2.772 179.657 176.870 0.026 0.000 1.071 45 L CA 1.759 56.611 54.840 0.019 0.000 0.751 45 L CB -0.975 41.093 42.059 0.015 0.000 0.889 45 L HN 0.242 nan 8.230 nan 0.000 0.432 46 Y N 0.327 120.552 120.300 -0.125 0.000 2.165 46 Y HA -0.322 4.228 4.550 0.000 0.000 0.286 46 Y C 2.989 178.825 175.900 -0.107 0.000 1.155 46 Y CA 1.782 59.788 58.100 -0.157 0.000 1.164 46 Y CB -0.316 37.963 38.460 -0.302 0.000 0.978 46 Y HN 0.117 nan 8.280 nan 0.000 0.513 47 S N -0.570 115.035 115.700 -0.158 0.000 2.371 47 S HA -0.162 4.308 4.470 0.000 0.000 0.224 47 S C 2.074 176.665 174.600 -0.016 0.000 1.029 47 S CA 1.360 59.541 58.200 -0.031 0.000 0.978 47 S CB -0.317 63.007 63.200 0.207 0.000 0.833 47 S HN 0.564 nan 8.310 nan 0.000 0.466 48 M N 0.998 120.598 119.600 0.000 0.000 2.175 48 M HA -0.072 4.408 4.480 0.000 0.000 0.264 48 M C 2.112 178.406 176.300 -0.010 0.000 1.063 48 M CA 1.389 56.699 55.300 0.017 0.000 1.119 48 M CB -0.667 31.957 32.600 0.040 0.000 1.377 48 M HN 0.379 nan 8.290 nan 0.000 0.415 49 N N 0.632 119.308 118.700 -0.040 0.000 2.188 49 N HA -0.142 4.598 4.740 0.000 0.000 0.184 49 N C 1.603 177.068 175.510 -0.074 0.000 1.018 49 N CA 1.142 54.169 53.050 -0.038 0.000 0.858 49 N CB 0.023 38.496 38.487 -0.023 0.000 0.989 49 N HN 0.167 nan 8.380 nan 0.000 0.426 50 K N -0.062 120.244 120.400 -0.157 0.000 2.148 50 K HA -0.079 4.241 4.320 0.000 0.000 0.204 50 K C 0.093 176.657 176.600 -0.060 0.000 1.050 50 K CA 1.257 57.455 56.287 -0.150 0.000 0.942 50 K CB 0.103 32.447 32.500 -0.259 0.000 0.724 50 K HN 0.200 nan 8.250 nan 0.000 0.446 51 D N 0.333 120.712 120.400 -0.035 0.000 2.328 51 D HA 0.038 4.678 4.640 0.000 0.000 0.226 51 D C -0.368 175.929 176.300 -0.005 0.000 1.066 51 D CA 0.276 54.273 54.000 -0.005 0.000 0.861 51 D CB 0.367 41.178 40.800 0.018 0.000 0.912 51 D HN -0.022 nan 8.370 nan 0.000 0.521 52 S N 0.471 116.162 115.700 -0.014 0.000 3.631 52 S HA -0.242 4.228 4.470 0.000 0.000 0.366 52 S C 0.376 174.968 174.600 -0.012 0.000 0.993 52 S CA 0.160 58.352 58.200 -0.014 0.000 1.167 52 S CB -1.635 61.554 63.200 -0.018 0.000 0.909 52 S HN 0.323 nan 8.310 nan 0.000 0.478 53 N N 2.083 120.784 118.700 0.002 0.000 3.271 53 N HA 0.250 4.990 4.740 0.000 0.000 0.303 53 N C -0.054 175.468 175.510 0.021 0.000 1.415 53 N CA 0.039 53.094 53.050 0.009 0.000 1.159 53 N CB 0.276 38.782 38.487 0.033 0.000 1.432 53 N HN 0.487 nan 8.380 nan 0.000 0.521 54 T N -0.448 114.110 114.554 0.008 0.000 2.897 54 T HA 0.175 4.525 4.350 0.000 0.000 0.278 54 T C 1.617 176.328 174.700 0.019 0.000 0.981 54 T CA -0.710 61.435 62.100 0.075 0.000 0.973 54 T CB 0.433 69.367 68.868 0.110 0.000 1.092 54 T HN 0.315 nan 8.240 nan 0.000 0.543 55 F N 1.436 121.361 119.950 -0.041 0.000 2.091 55 F HA -0.190 4.337 4.527 0.000 0.000 0.299 55 F C 1.835 177.580 175.800 -0.092 0.000 1.103 55 F CA 1.826 59.785 58.000 -0.069 0.000 1.228 55 F CB -1.263 37.735 39.000 -0.004 0.000 0.984 55 F HN 0.651 nan 8.300 nan 0.000 0.477 56 D N 0.136 119.727 120.400 -1.349 0.000 2.178 56 D HA -0.101 4.539 4.640 0.000 0.000 0.201 56 D C 0.731 176.766 176.300 -0.441 0.000 0.980 56 D CA 1.094 54.523 54.000 -0.952 0.000 0.842 56 D CB -0.292 39.925 40.800 -0.972 0.000 0.948 56 D HN 0.405 nan 8.370 nan 0.000 0.472 57 K N 0.191 120.384 120.400 -0.344 0.000 2.209 57 K HA 0.416 4.736 4.320 0.000 0.000 0.238 57 K C -0.074 176.397 176.600 -0.214 0.000 1.028 57 K CA -0.758 55.400 56.287 -0.214 0.000 0.935 57 K CB 1.152 33.563 32.500 -0.148 0.000 1.162 57 K HN -0.078 nan 8.250 nan 0.000 0.485 58 S N 0.502 116.117 115.700 -0.143 0.000 2.585 58 S HA 0.100 4.570 4.470 0.000 0.000 0.273 58 S C -0.596 173.960 174.600 -0.074 0.000 1.339 58 S CA -0.444 57.686 58.200 -0.116 0.000 1.028 58 S CB 0.067 63.245 63.200 -0.036 0.000 0.906 58 S HN 0.266 nan 8.310 nan 0.000 0.528 59 Y N 2.040 122.318 120.300 -0.036 0.000 2.784 59 Y HA 0.076 4.626 4.550 0.000 0.000 0.355 59 Y C 1.146 177.053 175.900 0.012 0.000 1.198 59 Y CA 0.282 58.379 58.100 -0.005 0.000 1.588 59 Y CB -0.156 38.287 38.460 -0.028 0.000 1.220 59 Y HN 0.446 nan 8.280 nan 0.000 0.517 60 R N 2.895 123.491 120.500 0.161 0.000 2.441 60 R HA 0.192 4.532 4.340 0.000 0.000 0.284 60 R C -0.189 176.182 176.300 0.118 0.000 1.070 60 R CA -0.978 55.186 56.100 0.108 0.000 1.047 60 R CB 0.519 30.862 30.300 0.071 0.000 1.016 60 R HN 0.377 nan 8.270 nan 0.000 0.477 61 K N 1.454 121.903 120.400 0.083 0.000 2.530 61 K HA -0.063 4.257 4.320 0.000 0.000 0.280 61 K C 0.801 177.444 176.600 0.072 0.000 1.004 61 K CA 0.554 56.880 56.287 0.065 0.000 1.071 61 K CB 0.586 33.103 32.500 0.029 0.000 0.876 61 K HN 0.571 nan 8.250 nan 0.000 0.487 62 S N 2.143 117.893 115.700 0.083 0.000 2.399 62 S HA -0.214 4.256 4.470 0.000 0.000 0.231 62 S C 1.811 176.449 174.600 0.063 0.000 1.022 62 S CA 1.232 59.498 58.200 0.110 0.000 0.983 62 S CB -0.153 63.144 63.200 0.162 0.000 0.803 62 S HN 0.729 nan 8.310 nan 0.000 0.480 63 A N 1.869 124.692 122.820 0.005 0.000 1.933 63 A HA -0.104 4.216 4.320 0.000 0.000 0.218 63 A C 2.066 179.660 177.584 0.016 0.000 1.175 63 A CA 1.285 53.312 52.037 -0.018 0.000 0.628 63 A CB -0.324 18.644 19.000 -0.052 0.000 0.814 63 A HN 0.445 nan 8.150 nan 0.000 0.444 64 K N -0.117 120.300 120.400 0.028 0.000 2.103 64 K HA -0.029 4.291 4.320 0.000 0.000 0.204 64 K C 2.341 178.977 176.600 0.060 0.000 1.052 64 K CA 1.307 57.616 56.287 0.037 0.000 0.945 64 K CB -0.163 32.358 32.500 0.034 0.000 0.722 64 K HN 0.422 nan 8.250 nan 0.000 0.443 65 S N 1.024 116.770 115.700 0.077 0.000 2.343 65 S HA -0.119 4.352 4.470 0.000 0.000 0.219 65 S C 2.181 176.849 174.600 0.113 0.000 1.033 65 S CA 1.326 59.585 58.200 0.098 0.000 1.014 65 S CB -0.287 62.981 63.200 0.113 0.000 0.915 65 S HN 0.025 nan 8.310 nan 0.000 0.435 66 V N 1.862 121.845 119.914 0.114 0.000 2.407 66 V HA -0.121 3.999 4.120 0.000 0.000 0.248 66 V C 2.630 178.785 176.094 0.101 0.000 1.055 66 V CA 1.823 64.196 62.300 0.122 0.000 1.049 66 V CB -1.592 30.305 31.823 0.123 0.000 0.662 66 V HN 0.595 nan 8.190 nan 0.000 0.455 67 G N 0.111 108.954 108.800 0.073 0.000 2.440 67 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 67 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 67 G C 1.398 176.339 174.900 0.069 0.000 1.154 67 G CA 1.251 46.385 45.100 0.057 0.000 0.767 67 G HN 0.623 nan 8.290 nan 0.000 0.552 68 N N -0.040 118.710 118.700 0.084 0.000 2.216 68 N HA 0.055 4.795 4.740 0.000 0.000 0.183 68 N C 2.119 177.721 175.510 0.154 0.000 1.017 68 N CA 0.434 53.539 53.050 0.091 0.000 0.861 68 N CB -0.067 38.477 38.487 0.096 0.000 0.986 68 N HN 0.297 nan 8.380 nan 0.000 0.428 69 I N 0.435 121.131 120.570 0.210 0.000 2.315 69 I HA -0.223 3.948 4.170 0.000 0.000 0.248 69 I C 2.341 178.625 176.117 0.279 0.000 1.117 69 I CA 1.003 62.496 61.300 0.320 0.000 1.404 69 I CB -0.078 38.068 38.000 0.243 0.000 1.071 69 I HN 0.239 nan 8.210 nan 0.000 0.419 70 M N 0.333 120.035 119.600 0.169 0.000 2.248 70 M HA -0.006 4.474 4.480 0.000 0.000 0.265 70 M C 2.147 178.498 176.300 0.085 0.000 1.079 70 M CA 1.780 57.140 55.300 0.101 0.000 1.150 70 M CB -0.221 32.413 32.600 0.058 0.000 1.366 70 M HN 0.227 nan 8.290 nan 0.000 0.433 71 G N -0.283 108.571 108.800 0.090 0.000 2.448 71 G HA2 -0.167 3.794 3.960 0.000 0.000 0.218 71 G HA3 -0.167 3.794 3.960 0.000 0.000 0.218 71 G C 0.942 175.905 174.900 0.104 0.000 1.135 71 G CA 1.063 46.221 45.100 0.096 0.000 0.784 71 G HN 0.538 nan 8.290 nan 0.000 0.543 72 N N -1.543 117.154 118.700 -0.006 0.000 2.510 72 N HA 0.223 4.964 4.740 0.000 0.000 0.186 72 N C 1.244 176.568 175.510 -0.310 0.000 1.051 72 N CA 0.159 53.015 53.050 -0.323 0.000 0.877 72 N CB 0.240 38.279 38.487 -0.748 0.000 1.183 72 N HN 0.341 nan 8.380 nan 0.000 0.443 73 F N -1.385 118.818 119.950 0.422 0.000 2.549 73 F HA 0.316 4.843 4.527 0.000 0.000 0.275 73 F C 0.311 176.305 175.800 0.324 0.000 0.990 73 F CA -0.190 58.067 58.000 0.429 0.000 1.274 73 F CB 0.415 39.594 39.000 0.298 0.000 1.064 73 F HN -0.063 nan 8.300 nan 0.000 0.715 74 H N 2.759 121.943 119.070 0.189 0.000 2.718 74 H HA 0.330 4.886 4.556 0.000 0.000 0.295 74 H C -2.471 172.675 175.328 -0.304 0.000 1.051 74 H CA -2.847 53.175 56.048 -0.044 0.000 1.260 74 H CB 1.370 31.202 29.762 0.117 0.000 1.403 74 H HN -0.213 nan 8.280 nan 0.000 0.488 75 P HA 0.158 nan 4.420 nan 0.000 0.211 75 P C -0.806 175.976 177.300 -0.864 0.000 1.856 75 P CA -0.299 62.289 63.100 -0.853 0.000 0.962 75 P CB -0.345 30.675 31.700 -1.135 0.000 1.785 76 H N 0.104 118.948 119.070 -0.377 0.000 2.534 76 H HA 0.491 5.047 4.556 0.000 0.000 0.250 76 H C 0.888 176.159 175.328 -0.095 0.000 1.256 76 H CA -0.020 55.874 56.048 -0.257 0.000 1.000 76 H CB 0.263 29.814 29.762 -0.351 0.000 1.801 76 H HN 0.347 nan 8.280 nan 0.000 0.569 77 G N 0.748 109.544 108.800 -0.007 0.000 2.862 77 G HA2 -0.246 3.715 3.960 0.000 0.000 0.686 77 G HA3 -0.246 3.715 3.960 0.000 0.000 0.686 77 G C 0.185 175.123 174.900 0.063 0.000 1.134 77 G CA -0.330 44.787 45.100 0.028 0.000 0.791 77 G HN 0.384 nan 8.290 nan 0.000 0.592 78 D N 0.115 120.548 120.400 0.054 0.000 2.144 78 D HA -0.039 4.601 4.640 0.000 0.000 0.199 78 D C 1.842 178.209 176.300 0.112 0.000 0.984 78 D CA 1.760 55.805 54.000 0.076 0.000 0.834 78 D CB 0.140 40.966 40.800 0.044 0.000 0.955 78 D HN 0.436 nan 8.370 nan 0.000 0.465 79 S N -0.557 115.202 115.700 0.098 0.000 2.955 79 S HA 0.273 4.743 4.470 0.000 0.000 0.294 79 S C 0.672 175.337 174.600 0.109 0.000 1.198 79 S CA 0.132 58.405 58.200 0.122 0.000 1.008 79 S CB -0.402 62.857 63.200 0.098 0.000 1.279 79 S HN 0.247 nan 8.310 nan 0.000 0.508 80 S N 3.131 118.905 115.700 0.125 0.000 1.540 80 S HA 0.059 4.529 4.470 0.000 0.000 0.173 80 S C 0.968 175.630 174.600 0.105 0.000 0.670 80 S CA -0.144 58.119 58.200 0.105 0.000 1.643 80 S CB -0.875 62.402 63.200 0.129 0.000 0.977 80 S HN 0.485 nan 8.310 nan 0.000 0.367 81 I N 0.743 121.398 120.570 0.142 0.000 2.429 81 I HA 0.166 4.336 4.170 0.000 0.000 0.247 81 I C 2.305 178.493 176.117 0.120 0.000 1.099 81 I CA 1.262 62.638 61.300 0.128 0.000 1.422 81 I CB -0.415 37.686 38.000 0.168 0.000 1.112 81 I HN 0.316 nan 8.210 nan 0.000 0.430 82 Y N 2.207 122.533 120.300 0.044 0.000 2.224 82 Y HA -0.248 4.302 4.550 0.000 0.000 0.289 82 Y C 2.140 178.053 175.900 0.022 0.000 1.146 82 Y CA 1.437 59.558 58.100 0.037 0.000 1.182 82 Y CB -0.394 38.090 38.460 0.041 0.000 0.983 82 Y HN 0.212 nan 8.280 nan 0.000 0.524 83 D N -0.135 120.235 120.400 -0.050 0.000 2.144 83 D HA -0.155 4.485 4.640 0.000 0.000 0.200 83 D C 2.165 178.373 176.300 -0.154 0.000 0.978 83 D CA 1.336 55.262 54.000 -0.123 0.000 0.833 83 D CB -0.174 40.618 40.800 -0.014 0.000 0.961 83 D HN 0.495 nan 8.370 nan 0.000 0.470 84 A N 1.011 123.771 122.820 -0.099 0.000 1.897 84 A HA -0.065 4.255 4.320 0.000 0.000 0.215 84 A C 2.148 179.662 177.584 -0.118 0.000 1.181 84 A CA 0.749 52.730 52.037 -0.094 0.000 0.620 84 A CB -0.444 18.520 19.000 -0.061 0.000 0.821 84 A HN 0.110 nan 8.150 nan 0.000 0.443 85 M N -0.917 118.608 119.600 -0.125 0.000 2.394 85 M HA -0.021 4.460 4.480 0.000 0.000 0.264 85 M C 1.782 177.961 176.300 -0.201 0.000 1.073 85 M CA 0.962 56.192 55.300 -0.117 0.000 1.111 85 M CB 0.072 32.643 32.600 -0.048 0.000 1.401 85 M HN 0.226 nan 8.290 nan 0.000 0.448 86 V N -0.248 119.456 119.914 -0.350 0.000 2.788 86 V HA -0.124 3.996 4.120 0.000 0.000 0.251 86 V C 2.241 178.175 176.094 -0.266 0.000 1.068 86 V CA 1.335 63.410 62.300 -0.375 0.000 1.090 86 V CB -0.448 31.021 31.823 -0.590 0.000 0.710 86 V HN 0.481 nan 8.190 nan 0.000 0.467 87 R N -0.335 120.019 120.500 -0.243 0.000 2.090 87 R HA -0.054 4.286 4.340 0.000 0.000 0.228 87 R C 1.863 178.048 176.300 -0.192 0.000 1.110 87 R CA 1.499 57.452 56.100 -0.245 0.000 0.973 87 R CB -0.156 30.027 30.300 -0.194 0.000 0.869 87 R HN 0.455 nan 8.270 nan 0.000 0.440 88 M N 0.199 119.720 119.600 -0.131 0.000 2.691 88 M HA 0.002 4.482 4.480 0.000 0.000 0.227 88 M C 0.863 177.130 176.300 -0.056 0.000 1.120 88 M CA 0.658 55.911 55.300 -0.078 0.000 1.034 88 M CB 0.783 33.354 32.600 -0.049 0.000 1.675 88 M HN 0.081 nan 8.290 nan 0.000 0.514 89 S N -2.350 113.301 115.700 -0.082 0.000 2.780 89 S HA 0.250 4.720 4.470 0.000 0.000 0.248 89 S C 0.192 174.768 174.600 -0.040 0.000 1.036 89 S CA -0.704 57.480 58.200 -0.027 0.000 1.061 89 S CB 0.204 63.405 63.200 0.002 0.000 1.037 89 S HN 0.409 nan 8.310 nan 0.000 0.584 90 Q N 2.843 122.547 119.800 -0.160 0.000 2.347 90 Q HA 0.352 4.693 4.340 0.000 0.000 0.262 90 Q C 0.098 175.999 176.000 -0.166 0.000 0.980 90 Q CA -0.599 55.022 55.803 -0.303 0.000 0.867 90 Q CB 1.076 29.261 28.738 -0.921 0.000 1.242 90 Q HN 0.459 nan 8.270 nan 0.000 0.453 91 N N 2.705 121.470 118.700 0.109 0.000 2.521 91 N HA -0.085 4.656 4.740 0.000 0.000 0.188 91 N C 0.315 175.989 175.510 0.274 0.000 1.146 91 N CA 0.295 53.446 53.050 0.168 0.000 0.893 91 N CB 0.187 38.777 38.487 0.172 0.000 0.975 91 N HN 0.712 nan 8.380 nan 0.000 0.451 92 W N -0.624 120.719 121.300 0.071 0.000 3.177 92 W HA 0.475 5.135 4.660 0.000 0.000 0.309 92 W C 0.780 177.412 176.519 0.188 0.000 1.224 92 W CA -0.504 56.902 57.345 0.102 0.000 1.718 92 W CB -0.306 29.193 29.460 0.065 0.000 1.078 92 W HN -0.052 nan 8.180 nan 0.000 0.618 93 K N 1.132 121.553 120.400 0.036 0.000 2.324 93 K HA 0.118 4.438 4.320 0.000 0.000 0.222 93 K C 0.127 176.802 176.600 0.125 0.000 1.107 93 K CA 0.586 56.907 56.287 0.057 0.000 0.873 93 K CB -0.486 31.859 32.500 -0.257 0.000 1.270 93 K HN -0.221 nan 8.250 nan 0.000 0.456 94 N N 0.937 119.644 118.700 0.012 0.000 2.518 94 N HA 0.134 4.874 4.740 0.000 0.000 0.283 94 N C 0.497 176.022 175.510 0.026 0.000 1.119 94 N CA -0.201 52.863 53.050 0.023 0.000 0.983 94 N CB 1.133 39.617 38.487 -0.005 0.000 1.139 94 N HN -0.019 nan 8.380 nan 0.000 0.465 95 R N 0.909 121.419 120.500 0.016 0.000 2.061 95 R HA 0.042 4.382 4.340 0.000 0.000 0.230 95 R C -0.474 175.823 176.300 -0.004 0.000 1.140 95 R CA 1.420 57.521 56.100 0.001 0.000 0.940 95 R CB 0.028 30.316 30.300 -0.020 0.000 0.839 95 R HN 0.625 nan 8.270 nan 0.000 0.429 96 E N 1.897 122.089 120.200 -0.013 0.000 2.121 96 E HA 0.151 4.501 4.350 0.000 0.000 0.255 96 E C -0.110 176.476 176.600 -0.024 0.000 0.906 96 E CA -0.436 55.929 56.400 -0.059 0.000 0.745 96 E CB 0.841 30.444 29.700 -0.163 0.000 1.155 96 E HN 0.327 nan 8.360 nan 0.000 0.424 97 I N -0.495 120.066 120.570 -0.015 0.000 2.815 97 I HA -0.056 4.114 4.170 0.000 0.000 0.291 97 I C 0.562 176.680 176.117 0.001 0.000 1.209 97 I CA 0.125 61.425 61.300 -0.001 0.000 1.431 97 I CB 0.504 38.512 38.000 0.013 0.000 1.351 97 I HN 0.407 nan 8.210 nan 0.000 0.585 98 L N 5.447 126.678 121.223 0.014 0.000 2.616 98 L HA 0.348 4.689 4.340 0.000 0.000 0.229 98 L C 0.068 176.959 176.870 0.034 0.000 1.110 98 L CA 0.054 54.909 54.840 0.026 0.000 0.884 98 L CB 0.306 42.383 42.059 0.031 0.000 1.115 98 L HN 0.512 nan 8.230 nan 0.000 0.481 99 V N -0.310 119.626 119.914 0.037 0.000 2.789 99 V HA 0.309 4.430 4.120 0.000 0.000 0.311 99 V C -0.680 175.471 176.094 0.095 0.000 1.073 99 V CA -0.694 61.645 62.300 0.063 0.000 0.921 99 V CB 2.780 34.628 31.823 0.042 0.000 1.009 99 V HN 0.038 nan 8.190 nan 0.000 0.426 100 E N 3.311 123.605 120.200 0.156 0.000 2.145 100 E HA 0.557 4.907 4.350 0.000 0.000 0.270 100 E C -1.146 175.657 176.600 0.339 0.000 0.906 100 E CA -0.486 56.057 56.400 0.238 0.000 0.761 100 E CB 1.725 31.580 29.700 0.258 0.000 1.116 100 E HN 0.589 nan 8.360 nan 0.000 0.408 101 M N 3.309 123.062 119.600 0.255 0.000 2.243 101 M HA 0.216 4.696 4.480 0.000 0.000 0.324 101 M C -1.152 175.186 176.300 0.063 0.000 1.031 101 M CA -0.782 54.628 55.300 0.183 0.000 0.949 101 M CB 1.092 33.761 32.600 0.116 0.000 1.615 101 M HN 0.519 nan 8.290 nan 0.000 0.430 102 H N 3.429 122.311 119.070 -0.313 0.000 2.652 102 H HA 0.649 5.205 4.556 0.000 0.000 0.298 102 H C 0.210 175.415 175.328 -0.205 0.000 1.076 102 H CA 1.470 57.206 56.048 -0.519 0.000 1.360 102 H CB 0.490 29.523 29.762 -1.213 0.000 1.421 102 H HN 0.867 nan 8.280 nan 0.000 0.464 103 G N 3.836 112.408 108.800 -0.380 0.000 2.447 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 103 G C -0.669 174.194 174.900 -0.062 0.000 1.261 103 G CA -0.486 44.489 45.100 -0.209 0.000 1.000 103 G HN 0.835 nan 8.290 nan 0.000 0.515 104 N N 1.498 120.199 118.700 0.001 0.000 2.406 104 N HA 0.155 4.896 4.740 0.000 0.000 0.265 104 N C 0.834 176.406 175.510 0.104 0.000 1.203 104 N CA 0.525 53.604 53.050 0.048 0.000 0.945 104 N CB -0.024 38.488 38.487 0.041 0.000 1.165 104 N HN 0.677 nan 8.380 nan 0.000 0.485 105 N N 3.264 122.032 118.700 0.113 0.000 2.143 105 N HA 0.147 4.888 4.740 0.000 0.000 0.222 105 N C 0.152 175.785 175.510 0.205 0.000 1.264 105 N CA -0.071 53.056 53.050 0.128 0.000 0.897 105 N CB 0.766 39.303 38.487 0.084 0.000 1.092 105 N HN 0.584 nan 8.380 nan 0.000 0.516 106 G N 0.481 109.418 108.800 0.228 0.000 2.770 106 G HA2 0.066 4.026 3.960 0.000 0.000 0.686 106 G HA3 0.066 4.026 3.960 0.000 0.000 0.686 106 G C -0.628 174.440 174.900 0.279 0.000 1.180 106 G CA -0.342 44.953 45.100 0.326 0.000 0.767 106 G HN 0.663 nan 8.290 nan 0.000 0.646 107 S N 0.598 116.286 115.700 -0.021 0.000 2.738 107 S HA 0.637 5.107 4.470 0.000 0.000 0.284 107 S C 1.888 176.046 174.600 -0.737 0.000 1.146 107 S CA 0.615 58.693 58.200 -0.203 0.000 0.997 107 S CB 1.636 64.739 63.200 -0.162 0.000 1.081 107 S HN 1.994 nan 8.310 nan 0.000 0.553 108 M N 1.526 120.771 119.600 -0.593 0.000 2.192 108 M HA -0.088 4.392 4.480 0.000 0.000 0.259 108 M C 0.726 176.540 176.300 -0.811 0.000 1.071 108 M CA 2.102 56.985 55.300 -0.695 0.000 1.082 108 M CB -1.774 30.660 32.600 -0.276 0.000 1.373 108 M HN 0.917 nan 8.290 nan 0.000 0.408 109 D N -1.774 118.238 120.400 -0.647 0.000 2.469 109 D HA 0.259 4.899 4.640 0.000 0.000 0.278 109 D C 1.150 177.074 176.300 -0.627 0.000 1.231 109 D CA 0.199 53.910 54.000 -0.481 0.000 1.075 109 D CB 0.022 40.665 40.800 -0.262 0.000 1.121 109 D HN 0.331 nan 8.370 nan 0.000 0.571 110 G N -0.713 107.906 108.800 -0.302 0.000 3.234 110 G HA2 -0.046 3.914 3.960 0.000 0.000 0.221 110 G HA3 -0.046 3.914 3.960 0.000 0.000 0.221 110 G C -0.005 174.853 174.900 -0.070 0.000 1.229 110 G CA -0.178 44.836 45.100 -0.144 0.000 0.909 110 G HN 0.278 nan 8.290 nan 0.000 0.510 111 D N 1.898 122.206 120.400 -0.153 0.000 2.434 111 D HA 0.172 4.812 4.640 0.000 0.000 0.252 111 D C -1.574 174.778 176.300 0.087 0.000 1.185 111 D CA -1.133 52.840 54.000 -0.045 0.000 0.886 111 D CB 1.319 42.067 40.800 -0.086 0.000 1.148 111 D HN 0.165 nan 8.370 nan 0.000 0.483 112 P HA 0.159 nan 4.420 nan 0.000 0.271 112 P C -2.517 174.859 177.300 0.127 0.000 1.218 112 P CA -1.054 62.117 63.100 0.118 0.000 0.780 112 P CB 0.389 32.135 31.700 0.077 0.000 0.901 113 P HA 0.288 nan 4.420 nan 0.000 0.293 113 P C -0.511 176.885 177.300 0.160 0.000 1.304 113 P CA -0.356 62.839 63.100 0.159 0.000 0.767 113 P CB 0.803 32.600 31.700 0.163 0.000 1.247 114 A N -0.257 122.682 122.820 0.198 0.000 2.517 114 A HA 0.710 5.030 4.320 0.000 0.000 0.280 114 A C 0.034 177.759 177.584 0.236 0.000 1.353 114 A CA -0.274 51.872 52.037 0.183 0.000 0.907 114 A CB -0.327 18.780 19.000 0.179 0.000 1.495 114 A HN 0.631 nan 8.150 nan 0.000 0.506 115 A N -1.013 121.928 122.820 0.201 0.000 2.294 115 A HA 0.526 4.846 4.320 0.000 0.000 0.330 115 A C 1.079 178.534 177.584 -0.215 0.000 1.133 115 A CA -0.043 51.994 52.037 0.000 0.000 0.836 115 A CB 0.220 19.274 19.000 0.091 0.000 1.190 115 A HN 1.128 nan 8.150 nan 0.000 0.492 116 M N 0.038 119.236 119.600 -0.670 0.000 2.530 116 M HA -0.109 4.371 4.480 0.000 0.000 0.261 116 M C 1.599 177.738 176.300 -0.269 0.000 1.067 116 M CA 1.981 56.910 55.300 -0.618 0.000 1.071 116 M CB -0.578 31.625 32.600 -0.661 0.000 1.405 116 M HN 0.768 nan 8.290 nan 0.000 0.478 117 R N 0.338 120.662 120.500 -0.293 0.000 2.093 117 R HA -0.056 4.284 4.340 0.000 0.000 0.224 117 R C 0.941 176.932 176.300 -0.515 0.000 1.101 117 R CA 1.251 57.092 56.100 -0.432 0.000 0.979 117 R CB -0.039 29.892 30.300 -0.615 0.000 0.877 117 R HN 0.473 nan 8.270 nan 0.000 0.441 118 Y N 0.079 120.362 120.300 -0.029 0.000 2.466 118 Y HA 0.158 4.708 4.550 0.000 0.000 0.272 118 Y C 0.435 176.351 175.900 0.027 0.000 1.169 118 Y CA 0.231 58.332 58.100 0.003 0.000 1.285 118 Y CB 0.510 38.972 38.460 0.004 0.000 1.078 118 Y HN 0.033 nan 8.280 nan 0.000 0.523 119 T N -1.288 113.338 114.554 0.119 0.000 2.942 119 T HA 0.683 5.034 4.350 0.000 0.000 0.289 119 T C -0.641 174.127 174.700 0.113 0.000 1.044 119 T CA -1.003 61.181 62.100 0.139 0.000 1.023 119 T CB 2.588 71.593 68.868 0.227 0.000 1.123 119 T HN 0.235 nan 8.240 nan 0.000 0.512 120 E N 0.040 120.313 120.200 0.122 0.000 2.331 120 E HA 0.696 5.046 4.350 0.000 0.000 0.275 120 E C -1.257 175.464 176.600 0.201 0.000 0.895 120 E CA -1.563 54.922 56.400 0.140 0.000 0.753 120 E CB 2.103 31.874 29.700 0.119 0.000 1.216 120 E HN 0.943 nan 8.360 nan 0.000 0.434 121 A N 2.077 125.055 122.820 0.263 0.000 2.583 121 A HA 0.904 5.224 4.320 0.000 0.000 0.289 121 A C -0.983 176.772 177.584 0.284 0.000 1.151 121 A CA -0.852 51.384 52.037 0.332 0.000 0.695 121 A CB 1.771 20.905 19.000 0.224 0.000 1.290 121 A HN 0.844 nan 8.150 nan 0.000 0.419 122 R N -0.605 120.037 120.500 0.237 0.000 2.829 122 R HA 0.740 5.080 4.340 0.000 0.000 0.267 122 R C -1.757 174.609 176.300 0.111 0.000 1.051 122 R CA -0.928 55.238 56.100 0.111 0.000 0.927 122 R CB 0.500 30.787 30.300 -0.021 0.000 1.292 122 R HN 0.512 nan 8.270 nan 0.000 0.445 123 L N 1.550 122.830 121.223 0.096 0.000 2.360 123 L HA 0.429 4.769 4.340 0.000 0.000 0.271 123 L C 0.492 177.442 176.870 0.135 0.000 1.057 123 L CA -0.961 53.942 54.840 0.105 0.000 0.803 123 L CB 1.846 43.964 42.059 0.098 0.000 1.207 123 L HN 0.897 nan 8.230 nan 0.000 0.445 124 S N -0.379 115.376 115.700 0.092 0.000 2.632 124 S HA 0.110 4.580 4.470 0.000 0.000 0.267 124 S C 0.796 175.373 174.600 -0.037 0.000 1.276 124 S CA -0.587 57.649 58.200 0.060 0.000 0.998 124 S CB 1.550 64.754 63.200 0.007 0.000 0.953 124 S HN 0.755 nan 8.310 nan 0.000 0.547 125 E N 0.192 120.245 120.200 -0.245 0.000 2.085 125 E HA -0.187 4.163 4.350 0.000 0.000 0.194 125 E C 1.674 178.104 176.600 -0.284 0.000 0.994 125 E CA 1.318 57.350 56.400 -0.614 0.000 0.801 125 E CB -0.176 29.070 29.700 -0.757 0.000 0.743 125 E HN 0.775 nan 8.360 nan 0.000 0.453 126 I N 0.065 120.342 120.570 -0.489 0.000 2.614 126 I HA -0.189 3.982 4.170 0.000 0.000 0.258 126 I C 2.055 178.088 176.117 -0.140 0.000 1.189 126 I CA 0.931 61.778 61.300 -0.755 0.000 1.462 126 I CB -0.030 37.246 38.000 -1.208 0.000 1.092 126 I HN 0.162 nan 8.210 nan 0.000 0.442 127 A N 0.274 123.072 122.820 -0.037 0.000 1.968 127 A HA -0.034 4.286 4.320 0.000 0.000 0.217 127 A C 2.300 179.949 177.584 0.108 0.000 1.169 127 A CA 1.269 53.355 52.037 0.081 0.000 0.638 127 A CB -1.224 17.807 19.000 0.053 0.000 0.812 127 A HN 0.483 nan 8.150 nan 0.000 0.446 128 G N -2.028 106.825 108.800 0.089 0.000 2.471 128 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 128 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 128 G C 1.281 176.206 174.900 0.041 0.000 1.125 128 G CA 0.895 46.038 45.100 0.071 0.000 0.775 128 G HN 0.575 nan 8.290 nan 0.000 0.548 129 Y N 0.037 120.377 120.300 0.066 0.000 2.583 129 Y HA 0.243 4.793 4.550 0.000 0.000 0.293 129 Y C 2.436 178.434 175.900 0.163 0.000 1.157 129 Y CA 0.273 58.453 58.100 0.135 0.000 1.315 129 Y CB 0.215 38.765 38.460 0.150 0.000 1.021 129 Y HN 0.109 nan 8.280 nan 0.000 0.536 130 L N -1.362 119.997 121.223 0.226 0.000 2.202 130 L HA -0.080 4.260 4.340 0.000 0.000 0.205 130 L C 1.308 178.207 176.870 0.049 0.000 1.083 130 L CA 0.744 55.635 54.840 0.085 0.000 0.790 130 L CB -0.176 41.889 42.059 0.009 0.000 0.942 130 L HN 0.176 nan 8.230 nan 0.000 0.452 131 L N -0.522 120.730 121.223 0.049 0.000 2.591 131 L HA 0.058 4.398 4.340 0.000 0.000 0.228 131 L C 1.188 178.063 176.870 0.009 0.000 1.133 131 L CA 0.090 54.951 54.840 0.035 0.000 0.880 131 L CB -0.278 41.812 42.059 0.051 0.000 1.033 131 L HN 0.207 nan 8.230 nan 0.000 0.450 132 Q N 1.782 121.572 119.800 -0.016 0.000 2.255 132 Q HA -0.100 4.240 4.340 0.000 0.000 0.280 132 Q C -0.384 175.590 176.000 -0.043 0.000 1.068 132 Q CA 0.614 56.375 55.803 -0.070 0.000 0.911 132 Q CB 0.362 29.028 28.738 -0.121 0.000 1.157 132 Q HN 0.318 nan 8.270 nan 0.000 0.380 133 D N 2.949 123.317 120.400 -0.052 0.000 3.091 133 D HA -0.247 4.393 4.640 0.000 0.000 0.216 133 D C 0.696 176.955 176.300 -0.068 0.000 1.129 133 D CA 0.861 54.822 54.000 -0.066 0.000 0.913 133 D CB -1.420 39.339 40.800 -0.068 0.000 1.101 133 D HN 0.687 nan 8.370 nan 0.000 0.426 134 I N 1.534 122.092 120.570 -0.021 0.000 2.091 134 I HA -0.310 3.861 4.170 0.000 0.000 0.239 134 I C 2.090 178.226 176.117 0.033 0.000 1.061 134 I CA 2.488 63.814 61.300 0.043 0.000 1.317 134 I CB 0.052 38.127 38.000 0.125 0.000 1.031 134 I HN 0.058 nan 8.210 nan 0.000 0.401 135 E N 0.265 120.436 120.200 -0.047 0.000 2.482 135 E HA -0.082 4.268 4.350 0.000 0.000 0.196 135 E C 1.224 177.544 176.600 -0.467 0.000 1.047 135 E CA 0.611 56.913 56.400 -0.165 0.000 0.869 135 E CB -0.696 28.936 29.700 -0.113 0.000 0.836 135 E HN 0.381 nan 8.360 nan 0.000 0.520 136 K N 1.538 121.617 120.400 -0.535 0.000 2.630 136 K HA 0.053 4.373 4.320 0.000 0.000 0.204 136 K C -0.167 175.971 176.600 -0.770 0.000 1.024 136 K CA 0.002 55.678 56.287 -1.018 0.000 1.157 136 K CB -0.043 32.166 32.500 -0.485 0.000 0.899 136 K HN 0.053 nan 8.250 nan 0.000 0.501 137 K N -0.023 120.089 120.400 -0.481 0.000 3.071 137 K HA -0.179 4.141 4.320 0.000 0.000 0.265 137 K C 0.966 177.512 176.600 -0.090 0.000 1.060 137 K CA 1.275 57.443 56.287 -0.199 0.000 0.767 137 K CB -2.268 30.183 32.500 -0.080 0.000 1.241 137 K HN 0.555 nan 8.250 nan 0.000 0.486 138 T N -3.054 111.447 114.554 -0.088 0.000 2.852 138 T HA 0.084 4.434 4.350 0.000 0.000 0.256 138 T C 1.260 175.939 174.700 -0.034 0.000 1.038 138 T CA 0.793 62.852 62.100 -0.068 0.000 1.141 138 T CB -0.113 68.697 68.868 -0.096 0.000 0.869 138 T HN 0.171 nan 8.240 nan 0.000 0.439 139 V N 0.616 120.543 119.914 0.022 0.000 2.630 139 V HA 0.662 4.782 4.120 0.000 0.000 0.305 139 V C -2.774 173.368 176.094 0.079 0.000 1.046 139 V CA -2.995 59.313 62.300 0.014 0.000 0.934 139 V CB 1.239 33.025 31.823 -0.062 0.000 1.003 139 V HN 0.137 nan 8.190 nan 0.000 0.451 140 P HA 0.365 nan 4.420 nan 0.000 0.275 140 P C -1.213 176.061 177.300 -0.043 0.000 1.227 140 P CA 0.075 63.202 63.100 0.045 0.000 0.781 140 P CB 0.649 32.347 31.700 -0.004 0.000 0.906 141 F N 1.120 120.979 119.950 -0.153 0.000 2.497 141 F HA 0.671 5.199 4.527 0.000 0.000 0.331 141 F C 0.606 176.304 175.800 -0.170 0.000 1.060 141 F CA -0.447 57.433 58.000 -0.199 0.000 0.989 141 F CB 1.654 40.502 39.000 -0.253 0.000 1.245 141 F HN 0.380 nan 8.300 nan 0.000 0.486 142 A N 0.944 123.759 122.820 -0.009 0.000 2.515 142 A HA 0.502 4.822 4.320 0.000 0.000 0.298 142 A C -1.478 176.150 177.584 0.074 0.000 1.059 142 A CA -0.713 51.342 52.037 0.031 0.000 0.698 142 A CB 0.875 nan 19.000 nan 0.000 1.289 142 A HN 0.670 nan 8.150 nan 0.000 0.404 143 W N 1.607 122.974 121.300 0.110 0.000 2.112 143 W HA 0.097 4.757 4.660 0.000 0.000 0.349 143 W C 0.714 177.306 176.519 0.121 0.000 1.289 143 W CA 0.038 57.447 57.345 0.107 0.000 1.256 143 W CB 0.571 30.069 29.460 0.064 0.000 1.148 143 W HN 0.826 nan 8.180 nan 0.000 0.590 144 N N 0.769 119.723 118.700 0.423 0.000 2.221 144 N HA -0.125 4.615 4.740 0.000 0.000 0.239 144 N C 0.938 176.581 175.510 0.222 0.000 1.328 144 N CA 0.285 53.494 53.050 0.265 0.000 0.878 144 N CB -0.120 38.389 38.487 0.037 0.000 1.083 144 N HN 0.281 nan 8.380 nan 0.000 0.471 145 F N -0.980 119.061 119.950 0.152 0.000 2.615 145 F HA 0.257 4.784 4.527 0.000 0.000 0.297 145 F C 0.916 176.750 175.800 0.056 0.000 1.124 145 F CA 0.227 58.284 58.000 0.096 0.000 1.451 145 F CB -0.078 38.956 39.000 0.056 0.000 1.103 145 F HN 0.279 nan 8.300 nan 0.000 0.569 146 D N -1.543 118.577 120.400 -0.468 0.000 2.563 146 D HA 0.056 4.696 4.640 0.000 0.000 0.237 146 D C -0.260 175.898 176.300 -0.237 0.000 1.282 146 D CA -0.101 53.676 54.000 -0.373 0.000 0.816 146 D CB -0.729 39.699 40.800 -0.619 0.000 1.066 146 D HN 0.086 nan 8.370 nan 0.000 0.501 147 D N 0.473 120.791 120.400 -0.135 0.000 2.751 147 D HA -0.177 4.464 4.640 0.000 0.000 0.233 147 D C 1.232 177.474 176.300 -0.096 0.000 1.149 147 D CA 1.670 55.589 54.000 -0.136 0.000 0.682 147 D CB -1.405 39.209 40.800 -0.309 0.000 1.068 147 D HN 0.531 nan 8.370 nan 0.000 0.429 148 T N -4.299 110.243 114.554 -0.020 0.000 3.021 148 T HA 0.213 4.564 4.350 0.000 0.000 0.245 148 T C 0.862 175.655 174.700 0.155 0.000 1.028 148 T CA 0.186 62.287 62.100 0.002 0.000 1.139 148 T CB 0.938 69.728 68.868 -0.131 0.000 0.884 148 T HN 0.191 nan 8.240 nan 0.000 0.457 149 E N -0.310 120.010 120.200 0.201 0.000 2.431 149 E HA 0.542 4.892 4.350 0.000 0.000 0.268 149 E C -1.168 175.597 176.600 0.274 0.000 0.953 149 E CA -1.071 55.467 56.400 0.229 0.000 0.810 149 E CB 1.574 31.352 29.700 0.132 0.000 1.369 149 E HN -0.069 nan 8.360 nan 0.000 0.440 150 K N 1.842 122.381 120.400 0.232 0.000 2.244 150 K HA 0.300 4.620 4.320 0.000 0.000 0.260 150 K C -0.971 175.890 176.600 0.436 0.000 0.951 150 K CA -0.377 56.019 56.287 0.182 0.000 0.826 150 K CB 1.622 34.111 32.500 -0.018 0.000 1.108 150 K HN 0.561 nan 8.250 nan 0.000 0.433 151 E N 2.761 123.080 120.200 0.198 0.000 2.293 151 E HA 0.459 4.810 4.350 0.000 0.000 0.270 151 E C -2.714 173.470 176.600 -0.693 0.000 0.879 151 E CA -2.273 53.973 56.400 -0.257 0.000 0.756 151 E CB 2.092 31.749 29.700 -0.071 0.000 1.208 151 E HN 0.129 nan 8.360 nan 0.000 0.428 152 P HA 0.030 nan 4.420 nan 0.000 0.275 152 P C 0.055 176.971 177.300 -0.639 0.000 1.228 152 P CA -0.252 62.075 63.100 -1.289 0.000 0.786 152 P CB 1.459 32.362 31.700 -1.327 0.000 0.927 153 T N 0.456 114.726 114.554 -0.472 0.000 2.978 153 T HA 0.098 4.448 4.350 0.000 0.000 0.262 153 T C 0.864 175.424 174.700 -0.233 0.000 1.063 153 T CA 0.847 62.789 62.100 -0.262 0.000 1.140 153 T CB -0.147 68.618 68.868 -0.171 0.000 0.886 153 T HN 0.498 nan 8.240 nan 0.000 0.470 154 V N -1.177 118.581 119.914 -0.261 0.000 3.120 154 V HA 0.562 4.682 4.120 0.000 0.000 0.303 154 V C -1.166 174.820 176.094 -0.180 0.000 1.238 154 V CA -1.555 60.626 62.300 -0.200 0.000 1.008 154 V CB 1.993 33.719 31.823 -0.163 0.000 1.064 154 V HN 0.029 nan 8.190 nan 0.000 0.434 155 L N 3.063 124.209 121.223 -0.128 0.000 2.357 155 L HA 0.504 4.845 4.340 0.000 0.000 0.273 155 L C -1.234 175.676 176.870 0.066 0.000 1.080 155 L CA -1.782 53.016 54.840 -0.070 0.000 0.803 155 L CB 2.444 44.459 42.059 -0.074 0.000 1.174 155 L HN 0.517 nan 8.230 nan 0.000 0.443 156 P HA -0.136 nan 4.420 nan 0.000 0.231 156 P C 0.342 177.696 177.300 0.091 0.000 1.158 156 P CA 0.493 63.617 63.100 0.040 0.000 0.763 156 P CB 0.039 31.716 31.700 -0.038 0.000 0.805 157 A N 0.413 123.303 122.820 0.117 0.000 1.681 157 A HA -0.052 4.268 4.320 0.000 0.000 0.344 157 A C 1.357 179.070 177.584 0.215 0.000 0.908 157 A CA 0.659 52.769 52.037 0.122 0.000 1.576 157 A CB -1.028 18.037 19.000 0.107 0.000 0.621 157 A HN 0.397 nan 8.150 nan 0.000 0.183 158 A N 3.001 125.997 122.820 0.293 0.000 2.308 158 A HA 0.553 4.873 4.320 0.000 0.000 0.217 158 A C 0.374 178.264 177.584 0.509 0.000 1.216 158 A CA 1.051 53.330 52.037 0.403 0.000 0.864 158 A CB -0.197 19.112 19.000 0.516 0.000 0.902 158 A HN 2.033 nan 8.150 nan 0.000 0.499 159 F N -3.563 116.524 119.950 0.229 0.000 2.619 159 F HA 0.699 5.226 4.527 0.000 0.000 0.308 159 F C -3.544 172.158 175.800 -0.164 0.000 1.097 159 F CA -3.312 54.709 58.000 0.035 0.000 0.953 159 F CB 0.973 39.948 39.000 -0.042 0.000 1.287 159 F HN -0.237 nan 8.300 nan 0.000 0.446 160 P HA 0.230 nan 4.420 nan 0.000 0.260 160 P C -0.117 176.940 177.300 -0.404 0.000 1.651 160 P CA 0.153 62.810 63.100 -0.739 0.000 1.139 160 P CB 0.457 31.637 31.700 -0.866 0.000 1.756 161 N N 2.127 120.509 118.700 -0.530 0.000 2.519 161 N HA -0.153 4.587 4.740 0.000 0.000 0.186 161 N C 1.267 176.676 175.510 -0.167 0.000 1.062 161 N CA 0.656 53.492 53.050 -0.357 0.000 0.910 161 N CB -0.394 37.812 38.487 -0.469 0.000 0.958 161 N HN 0.185 nan 8.380 nan 0.000 0.445 162 L N -0.311 120.804 121.223 -0.181 0.000 2.072 162 L HA -0.005 4.335 4.340 0.000 0.000 0.205 162 L C 1.538 178.361 176.870 -0.079 0.000 1.079 162 L CA 1.364 56.136 54.840 -0.113 0.000 0.752 162 L CB -0.212 41.779 42.059 -0.114 0.000 0.906 162 L HN 0.183 nan 8.230 nan 0.000 0.436 163 L N -1.853 119.291 121.223 -0.131 0.000 2.168 163 L HA 0.059 4.399 4.340 0.000 0.000 0.203 163 L C 2.501 179.374 176.870 0.006 0.000 1.078 163 L CA 0.845 55.596 54.840 -0.149 0.000 0.780 163 L CB -1.471 40.368 42.059 -0.365 0.000 0.939 163 L HN 0.068 nan 8.230 nan 0.000 0.451 164 V N 0.506 120.424 119.914 0.006 0.000 2.407 164 V HA -0.187 3.933 4.120 0.000 0.000 0.248 164 V C 1.950 178.093 176.094 0.082 0.000 1.055 164 V CA 1.556 63.906 62.300 0.084 0.000 1.049 164 V CB -0.433 31.506 31.823 0.193 0.000 0.662 164 V HN 0.454 nan 8.190 nan 0.000 0.455 165 N N -1.372 117.367 118.700 0.064 0.000 2.257 165 N HA 0.267 5.007 4.740 0.000 0.000 0.200 165 N C 1.007 176.548 175.510 0.052 0.000 1.163 165 N CA 0.927 54.009 53.050 0.052 0.000 0.891 165 N CB 1.347 39.864 38.487 0.050 0.000 1.067 165 N HN 0.497 nan 8.380 nan 0.000 0.497 166 G N 0.767 109.600 108.800 0.054 0.000 2.601 166 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 166 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 166 G C -0.436 174.499 174.900 0.058 0.000 1.289 166 G CA 0.213 45.358 45.100 0.074 0.000 0.920 166 G HN 0.538 nan 8.290 nan 0.000 0.571 167 S N -1.894 113.855 115.700 0.083 0.000 2.608 167 S HA 0.713 5.183 4.470 0.000 0.000 0.285 167 S C -0.645 174.000 174.600 0.074 0.000 1.108 167 S CA 1.031 59.266 58.200 0.057 0.000 0.858 167 S CB 1.145 64.358 63.200 0.022 0.000 1.077 167 S HN 2.376 nan 8.310 nan 0.000 0.450 168 T N 1.020 115.602 114.554 0.047 0.000 2.937 168 T HA 0.839 5.190 4.350 0.000 0.000 0.297 168 T C 0.327 175.027 174.700 0.000 0.000 0.991 168 T CA 0.054 62.172 62.100 0.031 0.000 0.990 168 T CB 1.143 70.025 68.868 0.024 0.000 0.991 168 T HN 1.135 nan 8.240 nan 0.000 0.440 169 G N 0.949 109.746 108.800 -0.005 0.000 3.255 169 G HA2 0.783 4.743 3.960 0.000 0.000 0.161 169 G HA3 0.783 4.743 3.960 0.000 0.000 0.161 169 G C -1.025 173.866 174.900 -0.015 0.000 1.173 169 G CA -0.041 45.051 45.100 -0.013 0.000 1.106 169 G HN 1.758 nan 8.290 nan 0.000 0.650 170 I N -0.810 119.752 120.570 -0.013 0.000 2.654 170 I HA 0.890 5.060 4.170 0.000 0.000 0.282 170 I C -0.071 176.040 176.117 -0.010 0.000 1.258 170 I CA 0.268 61.560 61.300 -0.013 0.000 1.088 170 I CB 0.754 nan 38.000 nan 0.000 1.316 170 I HN 1.785 nan 8.210 nan 0.000 0.448 174 Y N -0.481 119.816 120.300 -0.005 0.000 2.576 174 Y HA 0.770 5.320 4.550 0.000 0.000 0.406 174 Y C 1.121 177.015 175.900 -0.011 0.000 1.381 174 Y CA 0.075 58.169 58.100 -0.009 0.000 1.763 174 Y CB -0.455 nan 38.460 nan 0.000 1.736 174 Y HN 1.645 nan 8.280 nan 0.000 0.634 175 A N 0.778 123.588 122.820 -0.017 0.000 2.301 175 A HA 0.524 4.844 4.320 0.000 0.000 0.298 175 A C 0.250 177.823 177.584 -0.017 0.000 1.185 175 A CA 0.225 52.250 52.037 -0.020 0.000 0.830 175 A CB -0.025 18.957 19.000 -0.029 0.000 1.112 175 A HN 1.266 nan 8.150 nan 0.000 0.508 176 T N 1.444 115.993 114.554 -0.009 0.000 2.817 176 T HA 0.449 4.799 4.350 0.000 0.000 0.293 176 T C -0.894 173.809 174.700 0.004 0.000 0.964 176 T CA -0.062 62.040 62.100 0.003 0.000 1.085 176 T CB -0.041 68.833 68.868 0.010 0.000 0.921 176 T HN 0.626 nan 8.240 nan 0.000 0.502 177 D N 3.684 124.090 120.400 0.009 0.000 2.686 177 D HA 0.478 5.118 4.640 0.000 0.000 0.249 177 D C -1.182 175.151 176.300 0.055 0.000 1.260 177 D CA -0.384 53.625 54.000 0.015 0.000 0.910 177 D CB 0.961 41.705 40.800 -0.092 0.000 1.323 177 D HN 0.420 nan 8.370 nan 0.000 0.561 178 I N 4.974 125.604 120.570 0.099 0.000 2.410 178 I HA 0.374 4.544 4.170 0.000 0.000 0.286 178 I C -2.233 173.974 176.117 0.149 0.000 1.009 178 I CA -2.022 59.346 61.300 0.113 0.000 1.111 178 I CB 1.676 39.735 38.000 0.098 0.000 1.262 178 I HN 0.129 nan 8.210 nan 0.000 0.443 179 P HA 0.332 nan 4.420 nan 0.000 0.276 179 P C -2.811 174.495 177.300 0.009 0.000 1.244 179 P CA -1.892 61.231 63.100 0.039 0.000 0.801 179 P CB 0.451 31.954 31.700 -0.328 0.000 1.006 180 P HA 0.231 nan 4.420 nan 0.000 0.279 180 P C -0.484 176.678 177.300 -0.231 0.000 1.239 180 P CA 0.297 63.347 63.100 -0.083 0.000 0.789 180 P CB 0.912 32.531 31.700 -0.135 0.000 0.933 181 H N 0.431 119.415 119.070 -0.142 0.000 2.855 181 H HA 0.269 4.825 4.556 0.000 0.000 0.363 181 H C 0.175 175.446 175.328 -0.095 0.000 1.185 181 H CA -0.823 55.146 56.048 -0.133 0.000 1.174 181 H CB 1.849 31.562 29.762 -0.081 0.000 1.857 181 H HN 0.407 nan 8.280 nan 0.000 0.565 182 N N 1.694 120.423 118.700 0.048 0.000 2.470 182 N HA -0.053 4.687 4.740 0.000 0.000 0.268 182 N C 1.074 176.594 175.510 0.017 0.000 1.136 182 N CA -0.004 53.051 53.050 0.008 0.000 0.961 182 N CB 1.166 39.650 38.487 -0.006 0.000 1.067 182 N HN 0.500 nan 8.380 nan 0.000 0.468 183 L N 5.738 126.955 121.223 -0.009 0.000 1.997 183 L HA -0.269 4.071 4.340 0.000 0.000 0.216 183 L C 2.195 179.059 176.870 -0.010 0.000 1.074 183 L CA 2.556 57.382 54.840 -0.024 0.000 0.763 183 L CB -0.584 41.419 42.059 -0.093 0.000 0.890 183 L HN 0.744 nan 8.230 nan 0.000 0.434 184 A N -0.734 122.082 122.820 -0.006 0.000 1.883 184 A HA -0.282 4.039 4.320 0.000 0.000 0.217 184 A C 2.122 179.724 177.584 0.030 0.000 1.186 184 A CA 2.107 54.150 52.037 0.009 0.000 0.624 184 A CB -0.819 18.187 19.000 0.010 0.000 0.822 184 A HN 0.672 nan 8.150 nan 0.000 0.444 185 E N -0.419 119.804 120.200 0.038 0.000 2.153 185 E HA -0.112 4.238 4.350 0.000 0.000 0.194 185 E C 1.913 178.538 176.600 0.043 0.000 0.988 185 E CA 1.269 57.708 56.400 0.066 0.000 0.811 185 E CB -0.267 29.473 29.700 0.067 0.000 0.746 185 E HN 0.464 nan 8.360 nan 0.000 0.466 186 V N 1.469 121.384 119.914 0.002 0.000 2.453 186 V HA -0.192 3.928 4.120 0.000 0.000 0.247 186 V C 2.168 178.236 176.094 -0.043 0.000 1.048 186 V CA 0.968 63.236 62.300 -0.053 0.000 1.049 186 V CB -0.282 31.489 31.823 -0.085 0.000 0.672 186 V HN 0.267 nan 8.190 nan 0.000 0.457 187 I N 0.484 121.048 120.570 -0.010 0.000 2.315 187 I HA -0.147 4.023 4.170 0.000 0.000 0.248 187 I C 2.220 178.328 176.117 -0.015 0.000 1.117 187 I CA 1.473 62.778 61.300 0.008 0.000 1.404 187 I CB -1.176 36.840 38.000 0.026 0.000 1.071 187 I HN 0.317 nan 8.210 nan 0.000 0.419 188 D N 1.326 121.715 120.400 -0.019 0.000 2.144 188 D HA -0.100 4.540 4.640 0.000 0.000 0.199 188 D C 2.280 178.381 176.300 -0.331 0.000 0.984 188 D CA 1.533 55.476 54.000 -0.095 0.000 0.834 188 D CB -0.031 40.829 40.800 0.100 0.000 0.955 188 D HN 0.292 nan 8.370 nan 0.000 0.465 189 A N 0.707 123.423 122.820 -0.172 0.000 1.929 189 A HA 0.078 4.399 4.320 0.000 0.000 0.216 189 A C 2.259 179.790 177.584 -0.088 0.000 1.176 189 A CA 1.797 53.736 52.037 -0.164 0.000 0.628 189 A CB -0.583 18.392 19.000 -0.041 0.000 0.816 189 A HN 0.217 nan 8.150 nan 0.000 0.444 190 A N -0.444 122.349 122.820 -0.045 0.000 1.898 190 A HA 0.009 4.329 4.320 0.000 0.000 0.216 190 A C 2.147 179.752 177.584 0.036 0.000 1.181 190 A CA 1.747 53.803 52.037 0.031 0.000 0.620 190 A CB -0.847 18.201 19.000 0.080 0.000 0.819 190 A HN 0.397 nan 8.150 nan 0.000 0.442 191 V N -1.651 118.259 119.914 -0.008 0.000 2.626 191 V HA -0.233 3.887 4.120 0.000 0.000 0.252 191 V C 2.257 178.333 176.094 -0.031 0.000 1.067 191 V CA 1.840 64.134 62.300 -0.009 0.000 1.081 191 V CB -0.996 30.817 31.823 -0.017 0.000 0.686 191 V HN 0.698 nan 8.190 nan 0.000 0.468 192 Y N -0.683 119.478 120.300 -0.232 0.000 2.220 192 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 192 Y C 2.589 178.480 175.900 -0.015 0.000 1.129 192 Y CA 1.521 59.501 58.100 -0.200 0.000 1.161 192 Y CB 0.003 38.150 38.460 -0.522 0.000 0.997 192 Y HN 0.059 nan 8.280 nan 0.000 0.522 193 M N -0.127 119.514 119.600 0.069 0.000 2.279 193 M HA -0.202 4.279 4.480 0.000 0.000 0.264 193 M C 2.007 178.281 176.300 -0.044 0.000 1.062 193 M CA 1.519 56.843 55.300 0.041 0.000 1.099 193 M CB -0.767 31.870 32.600 0.062 0.000 1.394 193 M HN 0.416 nan 8.290 nan 0.000 0.426 194 I N -0.351 120.187 120.570 -0.054 0.000 2.353 194 I HA -0.272 3.898 4.170 0.000 0.000 0.248 194 I C 1.589 177.549 176.117 -0.262 0.000 1.119 194 I CA 1.004 62.233 61.300 -0.118 0.000 1.417 194 I CB -0.327 37.670 38.000 -0.004 0.000 1.078 194 I HN 0.181 nan 8.210 nan 0.000 0.421 195 D N -0.767 119.490 120.400 -0.239 0.000 2.305 195 D HA 0.000 4.640 4.640 0.000 0.000 0.206 195 D C 0.159 176.056 176.300 -0.672 0.000 0.974 195 D CA 0.943 54.704 54.000 -0.398 0.000 0.871 195 D CB 0.137 40.743 40.800 -0.325 0.000 0.947 195 D HN 0.389 nan 8.370 nan 0.000 0.516 196 H N -0.980 117.848 119.070 -0.402 0.000 2.761 196 H HA 0.248 4.804 4.556 0.000 0.000 0.263 196 H C -1.902 173.318 175.328 -0.180 0.000 1.292 196 H CA -1.416 54.436 56.048 -0.327 0.000 1.540 196 H CB 1.625 31.089 29.762 -0.497 0.000 1.569 196 H HN -0.155 nan 8.280 nan 0.000 0.510 197 P HA -0.145 nan 4.420 nan 0.000 0.218 197 P C 1.098 178.403 177.300 0.010 0.000 1.148 197 P CA 1.365 64.437 63.100 -0.046 0.000 0.822 197 P CB 0.280 31.930 31.700 -0.083 0.000 0.784 198 T N -3.340 111.229 114.554 0.026 0.000 3.332 198 T HA 0.534 4.884 4.350 0.000 0.000 0.246 198 T C 0.606 175.357 174.700 0.086 0.000 0.943 198 T CA -0.628 61.500 62.100 0.047 0.000 0.922 198 T CB -0.996 67.893 68.868 0.035 0.000 1.086 198 T HN 0.031 nan 8.240 nan 0.000 0.590 199 A N 1.728 124.618 122.820 0.117 0.000 2.546 199 A HA 0.408 4.728 4.320 0.000 0.000 0.243 199 A C 0.638 178.295 177.584 0.122 0.000 1.063 199 A CA -0.419 51.724 52.037 0.176 0.000 0.757 199 A CB 0.104 19.247 19.000 0.238 0.000 0.991 199 A HN 0.446 nan 8.150 nan 0.000 0.503 200 K N 1.985 122.456 120.400 0.118 0.000 2.154 200 K HA 0.272 4.592 4.320 0.000 0.000 0.264 200 K C 1.081 177.720 176.600 0.066 0.000 1.008 200 K CA -0.006 56.326 56.287 0.075 0.000 0.937 200 K CB 1.075 33.611 32.500 0.060 0.000 1.002 200 K HN 0.547 nan 8.250 nan 0.000 0.469 201 I N 0.733 121.337 120.570 0.058 0.000 2.361 201 I HA -0.194 3.976 4.170 0.000 0.000 0.251 201 I C 1.904 178.057 176.117 0.060 0.000 1.133 201 I CA 1.467 62.809 61.300 0.070 0.000 1.413 201 I CB -0.309 37.740 38.000 0.082 0.000 1.073 201 I HN 0.670 nan 8.210 nan 0.000 0.424 202 D N 1.278 121.696 120.400 0.029 0.000 2.137 202 D HA -0.133 4.507 4.640 0.000 0.000 0.202 202 D C 2.447 178.726 176.300 -0.035 0.000 0.970 202 D CA 1.703 55.703 54.000 0.000 0.000 0.837 202 D CB 0.006 40.800 40.800 -0.009 0.000 0.981 202 D HN 0.452 nan 8.370 nan 0.000 0.475 203 K N 1.051 121.426 120.400 -0.041 0.000 2.148 203 K HA -0.076 4.244 4.320 0.000 0.000 0.204 203 K C 2.029 178.551 176.600 -0.130 0.000 1.050 203 K CA 0.488 56.707 56.287 -0.113 0.000 0.942 203 K CB -0.904 31.544 32.500 -0.087 0.000 0.724 203 K HN -0.033 nan 8.250 nan 0.000 0.446 204 L N 0.358 121.570 121.223 -0.019 0.000 2.201 204 L HA 0.148 4.488 4.340 0.000 0.000 0.212 204 L C 2.255 179.175 176.870 0.083 0.000 1.105 204 L CA 1.425 56.309 54.840 0.073 0.000 0.775 204 L CB -0.452 41.642 42.059 0.058 0.000 0.913 204 L HN 0.420 nan 8.230 nan 0.000 0.440 205 M N -1.550 118.064 119.600 0.024 0.000 2.628 205 M HA -0.031 4.449 4.480 0.000 0.000 0.232 205 M C 1.260 177.509 176.300 -0.085 0.000 1.128 205 M CA 0.420 55.739 55.300 0.032 0.000 1.040 205 M CB -0.021 32.622 32.600 0.071 0.000 1.608 205 M HN 0.193 nan 8.290 nan 0.000 0.507 206 E N -0.535 119.512 120.200 -0.255 0.000 2.340 206 E HA 0.019 4.369 4.350 0.000 0.000 0.194 206 E C 1.074 177.319 176.600 -0.592 0.000 0.996 206 E CA 0.762 56.877 56.400 -0.475 0.000 0.869 206 E CB 0.344 29.615 29.700 -0.715 0.000 0.835 206 E HN 0.472 nan 8.360 nan 0.000 0.493 207 F N -0.233 119.656 119.950 -0.102 0.000 2.419 207 F HA 0.146 4.673 4.527 0.000 0.000 0.283 207 F C 0.905 176.681 175.800 -0.039 0.000 1.044 207 F CA -0.229 57.725 58.000 -0.078 0.000 1.376 207 F CB 0.503 39.442 39.000 -0.102 0.000 1.131 207 F HN -0.065 nan 8.300 nan 0.000 0.585 208 L N 3.410 124.724 121.223 0.153 0.000 2.506 208 L HA 0.451 4.791 4.340 0.000 0.000 0.247 208 L C -2.010 174.960 176.870 0.168 0.000 1.141 208 L CA -2.315 52.598 54.840 0.122 0.000 0.973 208 L CB 0.349 42.436 42.059 0.047 0.000 1.319 208 L HN -0.217 nan 8.230 nan 0.000 0.455 209 P HA 0.199 nan 4.420 nan 0.000 0.242 209 P C 0.408 177.780 177.300 0.120 0.000 1.197 209 P CA 0.638 63.794 63.100 0.093 0.000 0.765 209 P CB 0.334 32.041 31.700 0.011 0.000 0.936 210 G N -0.041 108.894 108.800 0.225 0.000 2.359 210 G HA2 0.150 4.110 3.960 0.000 0.000 0.293 210 G HA3 0.150 4.110 3.960 0.000 0.000 0.293 210 G C -3.498 171.435 174.900 0.056 0.000 1.300 210 G CA -0.896 44.310 45.100 0.177 0.000 0.888 210 G HN -0.219 nan 8.290 nan 0.000 0.541 211 P HA 0.406 nan 4.420 nan 0.000 0.273 211 P C -1.184 175.657 177.300 -0.765 0.000 1.250 211 P CA 0.222 62.755 63.100 -0.945 0.000 0.793 211 P CB 1.291 32.331 31.700 -1.100 0.000 1.011 212 D N 0.274 120.168 120.400 -0.843 0.000 2.323 212 D HA 0.322 4.962 4.640 0.000 0.000 0.242 212 D C -1.273 174.712 176.300 -0.525 0.000 1.347 212 D CA -0.399 53.281 54.000 -0.533 0.000 0.988 212 D CB -0.124 40.522 40.800 -0.258 0.000 1.314 212 D HN -0.053 nan 8.370 nan 0.000 0.564 213 F N 3.331 123.075 119.950 -0.342 0.000 2.412 213 F HA 0.315 4.842 4.527 0.000 0.000 0.348 213 F C -0.872 174.777 175.800 -0.252 0.000 1.102 213 F CA -2.247 55.483 58.000 -0.450 0.000 1.196 213 F CB 0.865 39.582 39.000 -0.471 0.000 1.144 213 F HN 0.210 nan 8.300 nan 0.000 0.541 214 P HA -0.058 nan 4.420 nan 0.000 0.244 214 P C 0.831 178.203 177.300 0.119 0.000 1.211 214 P CA 0.942 64.074 63.100 0.054 0.000 0.760 214 P CB -0.319 31.427 31.700 0.075 0.000 0.961 215 T N -5.454 109.184 114.554 0.139 0.000 3.014 215 T HA 0.438 4.788 4.350 0.000 0.000 0.250 215 T C 1.173 175.932 174.700 0.100 0.000 1.060 215 T CA 0.498 62.685 62.100 0.145 0.000 1.040 215 T CB 0.017 68.995 68.868 0.184 0.000 0.971 215 T HN 0.280 nan 8.240 nan 0.000 0.497 216 G N 1.765 110.623 108.800 0.097 0.000 2.503 216 G HA2 0.299 4.259 3.960 0.000 0.000 0.235 216 G HA3 0.299 4.259 3.960 0.000 0.000 0.235 216 G C 0.245 175.196 174.900 0.086 0.000 1.179 216 G CA 0.419 45.559 45.100 0.068 0.000 0.944 216 G HN 1.751 nan 8.290 nan 0.000 0.580 217 A N -1.530 121.325 122.820 0.059 0.000 5.858 217 A HA 0.391 4.711 4.320 0.000 0.000 0.227 217 A C 0.006 177.608 177.584 0.030 0.000 2.391 217 A CA 1.326 53.394 52.037 0.052 0.000 0.701 217 A CB -1.207 nan 19.000 nan 0.000 0.868 217 A HN 2.733 nan 8.150 nan 0.000 0.333 218 I N -0.948 119.634 120.570 0.020 0.000 2.710 218 I HA 0.637 4.807 4.170 0.000 0.000 0.290 218 I C -1.480 174.634 176.117 -0.004 0.000 1.318 218 I CA -0.874 60.422 61.300 -0.006 0.000 1.045 218 I CB 1.419 39.405 38.000 -0.022 0.000 1.307 218 I HN 0.709 nan 8.210 nan 0.000 0.424 219 I N 7.278 127.842 120.570 -0.010 0.000 2.321 219 I HA 0.385 4.555 4.170 0.000 0.000 0.291 219 I C 0.155 176.262 176.117 -0.017 0.000 0.998 219 I CA -0.071 61.230 61.300 0.003 0.000 1.227 219 I CB 1.476 39.466 38.000 -0.017 0.000 1.368 219 I HN 0.564 nan 8.210 nan 0.000 0.466 220 Q N 3.390 123.182 119.800 -0.013 0.000 2.207 220 Q HA 0.639 4.979 4.340 0.000 0.000 0.237 220 Q C 0.390 176.374 176.000 -0.027 0.000 0.998 220 Q CA -0.763 55.023 55.803 -0.029 0.000 0.951 220 Q CB 1.409 30.122 28.738 -0.042 0.000 1.213 220 Q HN 0.907 nan 8.270 nan 0.000 0.499 221 G N 1.336 110.112 108.800 -0.040 0.000 2.422 221 G HA2 -0.265 3.695 3.960 0.000 0.000 0.290 221 G HA3 -0.265 3.695 3.960 0.000 0.000 0.290 221 G C 0.516 175.369 174.900 -0.078 0.000 1.059 221 G CA 0.513 45.582 45.100 -0.052 0.000 1.242 221 G HN 0.576 nan 8.290 nan 0.000 0.520 222 R N 0.092 120.546 120.500 -0.076 0.000 2.091 222 R HA -0.112 4.228 4.340 0.000 0.000 0.238 222 R C 1.745 177.975 176.300 -0.117 0.000 1.136 222 R CA 1.817 57.861 56.100 -0.093 0.000 0.959 222 R CB -0.227 30.031 30.300 -0.069 0.000 0.856 222 R HN 0.543 nan 8.270 nan 0.000 0.437 223 D N 0.147 120.489 120.400 -0.097 0.000 2.269 223 D HA -0.108 4.532 4.640 0.000 0.000 0.208 223 D C 1.238 177.458 176.300 -0.134 0.000 0.963 223 D CA 0.606 54.546 54.000 -0.100 0.000 0.864 223 D CB 0.286 41.043 40.800 -0.071 0.000 0.936 223 D HN 0.230 nan 8.370 nan 0.000 0.505 224 E N 0.198 120.310 120.200 -0.147 0.000 2.285 224 E HA -0.016 4.334 4.350 0.000 0.000 0.194 224 E C 2.295 178.698 176.600 -0.329 0.000 0.997 224 E CA 0.062 56.352 56.400 -0.184 0.000 0.845 224 E CB 0.257 29.881 29.700 -0.127 0.000 0.782 224 E HN 0.486 nan 8.360 nan 0.000 0.491 225 I N 0.775 121.123 120.570 -0.370 0.000 2.286 225 I HA -0.202 3.968 4.170 0.000 0.000 0.245 225 I C 2.561 178.239 176.117 -0.731 0.000 1.104 225 I CA 0.880 61.799 61.300 -0.634 0.000 1.397 225 I CB -0.129 37.582 38.000 -0.481 0.000 1.072 225 I HN -0.022 nan 8.210 nan 0.000 0.417 226 K N 1.779 121.941 120.400 -0.397 0.000 2.148 226 K HA -0.202 4.118 4.320 0.000 0.000 0.204 226 K C 2.460 178.964 176.600 -0.160 0.000 1.050 226 K CA 1.711 57.869 56.287 -0.215 0.000 0.942 226 K CB -0.034 32.403 32.500 -0.106 0.000 0.724 226 K HN 0.204 nan 8.250 nan 0.000 0.446 227 K N 0.507 120.789 120.400 -0.197 0.000 2.097 227 K HA -0.023 4.297 4.320 0.000 0.000 0.206 227 K C 2.060 178.569 176.600 -0.152 0.000 1.049 227 K CA 1.489 57.691 56.287 -0.142 0.000 0.933 227 K CB -0.986 31.430 32.500 -0.140 0.000 0.717 227 K HN 0.409 nan 8.250 nan 0.000 0.442 228 A N -0.205 122.429 122.820 -0.309 0.000 1.898 228 A HA 0.026 4.346 4.320 0.000 0.000 0.216 228 A C 2.274 179.861 177.584 0.005 0.000 1.181 228 A CA 1.383 53.231 52.037 -0.315 0.000 0.620 228 A CB -0.473 17.926 19.000 -1.003 0.000 0.819 228 A HN 0.573 nan 8.150 nan 0.000 0.442 229 Y N 1.003 121.233 120.300 -0.117 0.000 2.421 229 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 229 Y C 2.395 178.289 175.900 -0.010 0.000 1.136 229 Y CA 0.941 59.027 58.100 -0.024 0.000 1.255 229 Y CB -0.385 38.066 38.460 -0.016 0.000 0.991 229 Y HN 0.750 nan 8.280 nan 0.000 0.552 230 E N -1.484 118.793 120.200 0.128 0.000 2.290 230 E HA -0.022 4.328 4.350 0.000 0.000 0.197 230 E C 1.616 178.248 176.600 0.052 0.000 0.948 230 E CA 1.209 57.653 56.400 0.074 0.000 0.895 230 E CB -0.387 29.341 29.700 0.046 0.000 0.865 230 E HN 0.338 nan 8.360 nan 0.000 0.486 231 T N -3.264 111.314 114.554 0.040 0.000 3.044 231 T HA 0.458 4.808 4.350 0.000 0.000 0.237 231 T C 1.661 176.392 174.700 0.052 0.000 1.001 231 T CA 0.805 62.925 62.100 0.033 0.000 1.160 231 T CB 0.824 69.698 68.868 0.011 0.000 0.889 231 T HN 0.379 nan 8.240 nan 0.000 0.442 232 G N 0.884 109.725 108.800 0.068 0.000 2.624 232 G HA2 -0.036 3.924 3.960 0.000 0.000 0.190 232 G HA3 -0.036 3.924 3.960 0.000 0.000 0.190 232 G C -0.136 174.842 174.900 0.130 0.000 1.008 232 G CA -0.415 44.754 45.100 0.115 0.000 0.731 232 G HN 0.618 nan 8.290 nan 0.000 0.478 233 K N 0.353 120.789 120.400 0.061 0.000 2.207 233 K HA 0.656 4.976 4.320 0.000 0.000 0.255 233 K C -0.345 176.235 176.600 -0.034 0.000 0.941 233 K CA -0.175 56.145 56.287 0.056 0.000 0.825 233 K CB 2.264 34.782 32.500 0.031 0.000 1.119 233 K HN 0.587 nan 8.250 nan 0.000 0.430 234 G N 1.700 110.487 108.800 -0.021 0.000 2.750 234 G HA2 0.248 4.208 3.960 0.000 0.000 0.298 234 G HA3 0.248 4.208 3.960 0.000 0.000 0.298 234 G C -1.725 173.176 174.900 0.002 0.000 1.412 234 G CA -0.758 44.255 45.100 -0.145 0.000 1.078 234 G HN 0.460 nan 8.290 nan 0.000 0.573 235 R N 1.744 122.237 120.500 -0.010 0.000 2.215 235 R HA 0.507 4.847 4.340 0.000 0.000 0.336 235 R C 1.118 177.445 176.300 0.045 0.000 0.996 235 R CA -0.397 55.731 56.100 0.046 0.000 0.847 235 R CB 1.243 31.550 30.300 0.012 0.000 1.127 235 R HN 0.558 nan 8.270 nan 0.000 0.465 236 V N 1.715 121.714 119.914 0.142 0.000 3.212 236 V HA 0.251 4.371 4.120 0.000 0.000 0.244 236 V C 0.705 176.855 176.094 0.094 0.000 1.151 236 V CA 0.010 62.378 62.300 0.113 0.000 1.119 236 V CB 0.219 32.152 31.823 0.184 0.000 0.838 236 V HN 0.464 nan 8.190 nan 0.000 0.470 237 V N 0.495 120.488 119.914 0.132 0.000 3.360 237 V HA -0.128 3.992 4.120 0.000 0.000 0.481 237 V C -0.459 175.673 176.094 0.064 0.000 0.682 237 V CA 0.539 62.883 62.300 0.073 0.000 2.023 237 V CB -0.495 31.329 31.823 0.000 0.000 2.472 237 V HN 0.573 nan 8.190 nan 0.000 0.501 238 V N 7.323 127.278 119.914 0.068 0.000 2.532 238 V HA 0.863 4.983 4.120 0.000 0.000 0.295 238 V C 0.268 176.331 176.094 -0.052 0.000 1.041 238 V CA 0.156 62.482 62.300 0.044 0.000 0.926 238 V CB 1.968 33.837 31.823 0.077 0.000 0.992 238 V HN 1.034 nan 8.190 nan 0.000 0.457 239 R N 2.199 122.644 120.500 -0.091 0.000 2.807 239 R HA 0.650 4.991 4.340 0.000 0.000 0.276 239 R C -0.132 176.109 176.300 -0.098 0.000 0.979 239 R CA -0.433 55.540 56.100 -0.212 0.000 0.928 239 R CB 2.170 32.262 30.300 -0.347 0.000 1.191 239 R HN 0.930 nan 8.270 nan 0.000 0.471 240 S N 1.559 117.227 115.700 -0.053 0.000 2.614 240 S HA 0.454 4.925 4.470 0.000 0.000 0.265 240 S C 0.080 174.729 174.600 0.081 0.000 1.303 240 S CA -0.222 58.017 58.200 0.066 0.000 1.000 240 S CB 0.923 64.223 63.200 0.166 0.000 0.935 240 S HN 0.814 nan 8.310 nan 0.000 0.551 241 K N 1.659 122.106 120.400 0.078 0.000 2.219 241 K HA 0.444 4.764 4.320 0.000 0.000 0.280 241 K C 0.090 176.746 176.600 0.092 0.000 1.104 241 K CA -0.717 55.612 56.287 0.071 0.000 0.925 241 K CB -0.763 31.765 32.500 0.047 0.000 1.261 241 K HN 0.703 nan 8.250 nan 0.000 0.445 242 T N 0.137 114.767 114.554 0.127 0.000 2.756 242 T HA 0.531 4.881 4.350 0.000 0.000 0.290 242 T C -0.570 174.180 174.700 0.083 0.000 0.985 242 T CA -0.814 61.359 62.100 0.123 0.000 0.955 242 T CB 0.929 69.917 68.868 0.199 0.000 0.930 242 T HN 0.467 nan 8.240 nan 0.000 0.451 243 E N 2.353 122.584 120.200 0.053 0.000 2.221 243 E HA 0.448 4.798 4.350 0.000 0.000 0.268 243 E C -0.568 176.047 176.600 0.025 0.000 0.933 243 E CA -0.963 55.459 56.400 0.037 0.000 0.809 243 E CB 2.810 32.526 29.700 0.028 0.000 1.190 243 E HN 0.754 nan 8.360 nan 0.000 0.406 244 I N 1.177 121.758 120.570 0.020 0.000 2.342 244 I HA 0.081 4.251 4.170 0.000 0.000 0.291 244 I C -0.064 176.057 176.117 0.007 0.000 1.010 244 I CA -0.110 61.196 61.300 0.011 0.000 1.308 244 I CB 0.501 38.507 38.000 0.010 0.000 1.400 244 I HN 0.385 nan 8.210 nan 0.000 0.488 245 E N 7.207 127.408 120.200 0.002 0.000 2.376 245 E HA 0.278 4.628 4.350 0.000 0.000 0.236 245 E C -0.669 175.929 176.600 -0.003 0.000 0.962 245 E CA -0.531 55.869 56.400 0.000 0.000 0.768 245 E CB 0.695 30.394 29.700 -0.000 0.000 1.236 245 E HN 0.628 nan 8.360 nan 0.000 0.431 246 K N 5.754 126.153 120.400 -0.002 0.000 2.220 246 K HA 0.172 4.492 4.320 0.000 0.000 0.283 246 K C 0.335 176.933 176.600 -0.004 0.000 1.098 246 K CA -0.447 55.838 56.287 -0.003 0.000 0.928 246 K CB -0.320 nan 32.500 nan 0.000 1.214 246 K HN 0.424 nan 8.250 nan 0.000 0.442 247 L N -1.304 119.916 121.223 -0.005 0.000 2.682 247 L HA 0.605 4.945 4.340 0.000 0.000 0.209 247 L C 0.501 177.368 176.870 -0.005 0.000 1.195 247 L CA -0.926 53.911 54.840 -0.005 0.000 0.869 247 L CB -0.663 41.393 42.059 -0.006 0.000 1.599 247 L HN 0.469 nan 8.230 nan 0.000 0.518 248 K N 0.445 120.842 120.400 -0.006 0.000 2.569 248 K HA 0.233 4.554 4.320 0.000 0.000 0.280 248 K C 0.796 177.392 176.600 -0.006 0.000 0.984 248 K CA 1.511 57.795 56.287 -0.005 0.000 1.064 248 K CB -0.636 31.861 32.500 -0.006 0.000 0.866 248 K HN 1.028 nan 8.250 nan 0.000 0.492 249 G N 3.129 111.925 108.800 -0.006 0.000 2.371 249 G HA2 -0.153 3.808 3.960 0.000 0.000 0.299 249 G HA3 -0.153 3.808 3.960 0.000 0.000 0.299 249 G C 0.930 175.826 174.900 -0.007 0.000 1.014 249 G CA 0.760 45.856 45.100 -0.006 0.000 1.097 249 G HN 1.451 nan 8.290 nan 0.000 0.512 250 G N -1.578 107.218 108.800 -0.006 0.000 2.228 250 G HA2 0.133 4.094 3.960 0.000 0.000 0.270 250 G HA3 0.133 4.094 3.960 0.000 0.000 0.270 250 G C 0.871 175.767 174.900 -0.008 0.000 0.976 250 G CA 1.949 47.046 45.100 -0.006 0.000 0.636 250 G HN 2.252 nan 8.290 nan 0.000 0.542 251 K N 0.865 121.260 120.400 -0.009 0.000 2.379 251 K HA 0.632 4.952 4.320 0.000 0.000 0.284 251 K C 0.333 176.927 176.600 -0.011 0.000 1.044 251 K CA 0.517 56.797 56.287 -0.011 0.000 0.974 251 K CB 0.316 32.809 32.500 -0.012 0.000 0.962 251 K HN 0.652 nan 8.250 nan 0.000 0.474 252 E N 0.608 120.801 120.200 -0.012 0.000 2.227 252 E HA 0.609 4.959 4.350 0.000 0.000 0.268 252 E C -0.047 176.544 176.600 -0.015 0.000 0.990 252 E CA -0.572 55.821 56.400 -0.012 0.000 0.856 252 E CB 1.583 31.275 29.700 -0.012 0.000 1.159 252 E HN 0.757 nan 8.360 nan 0.000 0.401 253 Q N 1.618 121.410 119.800 -0.014 0.000 2.315 253 Q HA 0.478 4.819 4.340 0.000 0.000 0.273 253 Q C -0.989 175.002 176.000 -0.014 0.000 1.053 253 Q CA -0.622 55.172 55.803 -0.015 0.000 0.817 253 Q CB 1.069 nan 28.738 nan 0.000 1.326 253 Q HN 0.548 nan 8.270 nan 0.000 0.423 254 I N 1.541 122.099 120.570 -0.020 0.000 2.331 254 I HA 0.596 4.766 4.170 0.000 0.000 0.292 254 I C -0.050 176.061 176.117 -0.009 0.000 0.998 254 I CA -1.156 60.133 61.300 -0.019 0.000 1.267 254 I CB 1.746 39.721 38.000 -0.041 0.000 1.386 254 I HN 0.472 nan 8.210 nan 0.000 0.476 255 V N 8.374 128.290 119.914 0.002 0.000 2.384 255 V HA 0.478 4.598 4.120 0.000 0.000 0.287 255 V C -0.094 176.012 176.094 0.021 0.000 1.020 255 V CA -0.450 61.855 62.300 0.008 0.000 0.850 255 V CB 1.431 33.258 31.823 0.006 0.000 0.987 255 V HN 0.500 nan 8.190 nan 0.000 0.436 256 I N 6.661 127.245 120.570 0.024 0.000 2.342 256 I HA 0.461 4.631 4.170 0.000 0.000 0.291 256 I C 1.515 177.650 176.117 0.031 0.000 1.010 256 I CA 0.461 61.786 61.300 0.042 0.000 1.308 256 I CB 1.514 39.543 38.000 0.048 0.000 1.400 256 I HN 0.807 nan 8.210 nan 0.000 0.488 257 T N 4.753 119.329 114.554 0.037 0.000 2.953 257 T HA 0.077 4.427 4.350 0.000 0.000 0.247 257 T C 0.646 175.362 174.700 0.025 0.000 1.029 257 T CA 0.664 62.779 62.100 0.026 0.000 1.144 257 T CB 0.157 69.041 68.868 0.027 0.000 0.870 257 T HN 0.691 nan 8.240 nan 0.000 0.446 258 E N -0.030 120.192 120.200 0.037 0.000 2.287 258 E HA 0.595 4.945 4.350 0.000 0.000 0.274 258 E C -0.944 175.685 176.600 0.048 0.000 0.896 258 E CA -0.980 55.443 56.400 0.037 0.000 0.788 258 E CB 0.811 30.535 29.700 0.039 0.000 1.244 258 E HN 0.319 nan 8.360 nan 0.000 0.408 259 I N 1.614 122.209 120.570 0.041 0.000 2.764 259 I HA 0.448 4.618 4.170 0.000 0.000 0.294 259 I C -1.823 174.316 176.117 0.038 0.000 1.045 259 I CA -2.176 59.150 61.300 0.044 0.000 1.340 259 I CB -0.330 37.689 38.000 0.032 0.000 1.436 259 I HN 0.526 nan 8.210 nan 0.000 0.567 260 P HA 0.047 nan 4.420 nan 0.000 0.272 260 P C -0.925 176.361 177.300 -0.023 0.000 1.254 260 P CA 0.141 63.233 63.100 -0.014 0.000 0.795 260 P CB 0.263 31.942 31.700 -0.034 0.000 1.022 261 Y N 0.898 120.988 120.300 -0.350 0.000 2.397 261 Y HA -0.020 4.530 4.550 0.000 0.000 0.335 261 Y C 1.584 177.343 175.900 -0.235 0.000 1.213 261 Y CA 0.725 58.584 58.100 -0.401 0.000 1.391 261 Y CB -0.072 37.789 38.460 -0.997 0.000 1.293 261 Y HN 0.553 nan 8.280 nan 0.000 0.557 262 E N 1.706 121.524 120.200 -0.638 0.000 3.680 262 E HA -0.257 4.093 4.350 0.000 0.000 0.309 262 E C -0.487 176.000 176.600 -0.189 0.000 0.793 262 E CA 1.046 57.156 56.400 -0.483 0.000 1.083 262 E CB -1.190 28.202 29.700 -0.514 0.000 1.548 262 E HN 0.389 nan 8.360 nan 0.000 0.456 263 I N 3.177 123.676 120.570 -0.117 0.000 2.312 263 I HA 0.073 4.243 4.170 0.000 0.000 0.291 263 I C 0.887 176.992 176.117 -0.020 0.000 1.031 263 I CA -0.548 60.722 61.300 -0.050 0.000 1.293 263 I CB 0.608 38.590 38.000 -0.029 0.000 1.403 263 I HN -0.001 nan 8.210 nan 0.000 0.484 264 N N 7.331 126.026 118.700 -0.009 0.000 2.514 264 N HA 0.046 4.787 4.740 0.000 0.000 0.277 264 N C 0.399 175.902 175.510 -0.011 0.000 1.126 264 N CA -0.473 52.577 53.050 -0.001 0.000 0.978 264 N CB 1.237 39.731 38.487 0.012 0.000 1.106 264 N HN 0.611 nan 8.380 nan 0.000 0.461 265 K N 0.277 120.661 120.400 -0.026 0.000 2.444 265 K HA 0.193 4.513 4.320 0.000 0.000 0.193 265 K C 1.051 177.638 176.600 -0.022 0.000 1.024 265 K CA 0.102 56.375 56.287 -0.023 0.000 1.077 265 K CB 0.107 32.587 32.500 -0.033 0.000 0.833 265 K HN 0.475 nan 8.250 nan 0.000 0.517 266 A N 1.899 124.706 122.820 -0.022 0.000 1.930 266 A HA -0.045 4.275 4.320 0.000 0.000 0.215 266 A C 1.577 179.158 177.584 -0.005 0.000 1.176 266 A CA 1.187 53.214 52.037 -0.016 0.000 0.632 266 A CB -0.453 18.539 19.000 -0.014 0.000 0.819 266 A HN 0.515 nan 8.150 nan 0.000 0.445 267 N N -0.585 118.115 118.700 -0.000 0.000 2.405 267 N HA 0.125 4.865 4.740 0.000 0.000 0.175 267 N C 1.584 177.101 175.510 0.011 0.000 1.051 267 N CA 0.183 53.236 53.050 0.006 0.000 0.899 267 N CB 0.108 38.599 38.487 0.007 0.000 1.000 267 N HN 0.317 nan 8.380 nan 0.000 0.451 268 L N 1.077 122.307 121.223 0.011 0.000 2.131 268 L HA 0.031 4.371 4.340 0.000 0.000 0.206 268 L C 1.990 178.873 176.870 0.021 0.000 1.087 268 L CA 1.133 55.985 54.840 0.020 0.000 0.767 268 L CB -0.316 41.756 42.059 0.021 0.000 0.917 268 L HN 0.038 nan 8.230 nan 0.000 0.441 269 V N 0.791 120.711 119.914 0.010 0.000 2.667 269 V HA -0.202 3.918 4.120 0.000 0.000 0.252 269 V C 2.968 179.067 176.094 0.009 0.000 1.065 269 V CA 1.881 64.185 62.300 0.007 0.000 1.083 269 V CB -0.091 31.730 31.823 -0.003 0.000 0.692 269 V HN 0.572 nan 8.190 nan 0.000 0.468 270 K N 0.607 121.012 120.400 0.009 0.000 2.076 270 K HA -0.141 4.179 4.320 0.000 0.000 0.204 270 K C 2.250 178.861 176.600 0.018 0.000 1.051 270 K CA 1.640 57.932 56.287 0.010 0.000 0.949 270 K CB -0.814 31.691 32.500 0.008 0.000 0.726 270 K HN 0.708 nan 8.250 nan 0.000 0.443 271 K N 0.293 120.709 120.400 0.026 0.000 2.432 271 K HA 0.196 4.517 4.320 0.000 0.000 0.196 271 K C 1.691 178.321 176.600 0.049 0.000 1.038 271 K CA 1.113 57.423 56.287 0.038 0.000 0.986 271 K CB -0.637 31.889 32.500 0.045 0.000 0.782 271 K HN 0.557 nan 8.250 nan 0.000 0.485 272 I N 0.975 121.569 120.570 0.040 0.000 3.812 272 I HA 0.183 4.353 4.170 0.000 0.000 0.320 272 I C 1.544 177.674 176.117 0.023 0.000 1.276 272 I CA 0.777 62.102 61.300 0.041 0.000 1.164 272 I CB 0.078 38.099 38.000 0.034 0.000 1.009 272 I HN 0.296 nan 8.210 nan 0.000 0.431 273 D N 0.502 120.913 120.400 0.018 0.000 2.431 273 D HA -0.088 4.552 4.640 0.000 0.000 0.227 273 D C 1.520 177.824 176.300 0.007 0.000 1.030 273 D CA 0.607 54.611 54.000 0.007 0.000 0.897 273 D CB 0.366 41.168 40.800 0.003 0.000 1.058 273 D HN 0.001 nan 8.370 nan 0.000 0.500 274 D N -0.155 120.255 120.400 0.017 0.000 2.348 274 D HA -0.044 4.596 4.640 0.000 0.000 0.216 274 D C 1.788 178.100 176.300 0.021 0.000 0.970 274 D CA 0.337 54.348 54.000 0.018 0.000 0.889 274 D CB 0.596 41.411 40.800 0.025 0.000 0.912 274 D HN 0.187 nan 8.370 nan 0.000 0.524 275 V N 0.898 120.829 119.914 0.027 0.000 2.825 275 V HA -0.086 4.034 4.120 0.000 0.000 0.246 275 V C 2.314 178.392 176.094 -0.027 0.000 1.068 275 V CA 1.013 63.328 62.300 0.025 0.000 1.088 275 V CB -0.155 31.718 31.823 0.084 0.000 0.733 275 V HN 0.191 nan 8.190 nan 0.000 0.468 276 R N 0.724 121.210 120.500 -0.024 0.000 2.210 276 R HA 0.192 4.532 4.340 0.000 0.000 0.203 276 R C 1.958 178.238 176.300 -0.035 0.000 1.010 276 R CA 1.240 57.316 56.100 -0.040 0.000 1.008 276 R CB -0.615 29.665 30.300 -0.034 0.000 0.923 276 R HN 0.304 nan 8.270 nan 0.000 0.469 277 V N 1.407 121.308 119.914 -0.022 0.000 2.255 277 V HA -0.114 4.006 4.120 0.000 0.000 0.243 277 V C 1.590 177.670 176.094 -0.024 0.000 1.038 277 V CA 2.251 64.539 62.300 -0.019 0.000 1.008 277 V CB -1.463 30.354 31.823 -0.011 0.000 0.645 277 V HN 0.614 nan 8.190 nan 0.000 0.449 278 N N 1.452 120.138 118.700 -0.022 0.000 3.301 278 N HA 0.315 5.055 4.740 0.000 0.000 0.289 278 N C 0.258 175.740 175.510 -0.046 0.000 1.343 278 N CA -0.041 52.993 53.050 -0.027 0.000 1.136 278 N CB -0.442 38.036 38.487 -0.015 0.000 1.402 278 N HN 0.635 nan 8.380 nan 0.000 0.516 279 N N 0.317 118.982 118.700 -0.058 0.000 2.206 279 N HA -0.083 4.657 4.740 0.000 0.000 0.283 279 N C 0.721 176.153 175.510 -0.130 0.000 1.385 279 N CA 0.330 53.326 53.050 -0.090 0.000 1.002 279 N CB 0.199 38.639 38.487 -0.079 0.000 1.423 279 N HN 0.446 nan 8.380 nan 0.000 0.488 280 K N 0.591 120.877 120.400 -0.190 0.000 2.387 280 K HA 0.154 4.474 4.320 0.000 0.000 0.198 280 K C 0.644 176.931 176.600 -0.522 0.000 1.022 280 K CA 0.477 56.585 56.287 -0.299 0.000 1.128 280 K CB -0.337 32.010 32.500 -0.255 0.000 0.853 280 K HN 0.481 nan 8.250 nan 0.000 0.523 281 V N -4.496 115.183 119.914 -0.392 0.000 3.189 281 V HA 0.881 5.001 4.120 0.000 0.000 0.312 281 V C -0.121 175.855 176.094 -0.197 0.000 1.452 281 V CA -1.021 61.062 62.300 -0.362 0.000 1.006 281 V CB 0.895 32.471 31.823 -0.411 0.000 1.083 281 V HN 0.027 nan 8.190 nan 0.000 0.481 287 V N 0.825 120.730 119.914 -0.015 0.000 2.443 287 V HA 0.641 4.761 4.120 0.000 0.000 0.293 287 V C -1.262 174.825 176.094 -0.011 0.000 1.021 287 V CA -0.289 62.004 62.300 -0.012 0.000 0.848 287 V CB 1.254 33.072 31.823 -0.009 0.000 0.998 287 V HN 0.653 nan 8.190 nan 0.000 0.424 288 R N 4.013 124.506 120.500 -0.011 0.000 2.803 288 R HA 0.589 4.929 4.340 0.000 0.000 0.276 288 R C -1.528 174.765 176.300 -0.012 0.000 0.978 288 R CA -0.837 55.256 56.100 -0.012 0.000 0.939 288 R CB 2.108 32.401 30.300 -0.012 0.000 1.179 288 R HN 0.655 nan 8.270 nan 0.000 0.472 289 D N 1.513 121.904 120.400 -0.014 0.000 2.492 289 D HA 0.252 4.893 4.640 0.000 0.000 0.248 289 D C -0.839 175.449 176.300 -0.020 0.000 1.101 289 D CA -0.232 53.758 54.000 -0.017 0.000 0.840 289 D CB 1.454 42.242 40.800 -0.021 0.000 1.209 289 D HN 0.439 nan 8.370 nan 0.000 0.524 297 R N 4.909 125.400 120.500 -0.015 0.000 2.659 297 R HA 0.476 4.816 4.340 0.000 0.000 0.290 297 R C -1.729 174.566 176.300 -0.008 0.000 1.253 297 R CA -0.548 55.548 56.100 -0.007 0.000 1.010 297 R CB 1.449 31.744 30.300 -0.008 0.000 1.236 297 R HN 0.332 nan 8.270 nan 0.000 0.413 298 I N 3.082 123.651 120.570 -0.001 0.000 2.362 298 I HA 0.449 4.619 4.170 0.000 0.000 0.289 298 I C 0.313 176.429 176.117 -0.001 0.000 0.994 298 I CA -0.850 60.449 61.300 -0.002 0.000 1.158 298 I CB 1.379 39.381 38.000 0.004 0.000 1.315 298 I HN 0.530 nan 8.210 nan 0.000 0.451 299 A N 7.450 130.267 122.820 -0.006 0.000 2.276 299 A HA 0.836 5.156 4.320 0.000 0.000 0.316 299 A C -0.357 177.220 177.584 -0.011 0.000 1.229 299 A CA -0.253 51.780 52.037 -0.008 0.000 0.851 299 A CB 0.716 nan 19.000 nan 0.000 1.165 299 A HN 0.579 nan 8.150 nan 0.000 0.513 306 A N 0.444 123.253 122.820 -0.018 0.000 2.911 306 A HA 0.655 4.975 4.320 0.000 0.000 0.304 306 A C 0.680 178.253 177.584 -0.020 0.000 1.144 306 A CA 1.244 53.271 52.037 -0.017 0.000 0.988 306 A CB -1.414 nan 19.000 nan 0.000 1.141 306 A HN 1.426 nan 8.150 nan 0.000 0.552 307 N N 0.139 118.825 118.700 -0.024 0.000 2.454 307 N HA 0.366 5.106 4.740 0.000 0.000 0.260 307 N C 0.461 175.956 175.510 -0.026 0.000 1.218 307 N CA 0.901 53.933 53.050 -0.030 0.000 0.904 307 N CB 0.244 nan 38.487 nan 0.000 1.065 307 N HN 0.437 nan 8.380 nan 0.000 0.462 308 T N -0.036 114.503 114.554 -0.025 0.000 2.802 308 T HA 0.075 4.426 4.350 0.000 0.000 0.305 308 T C 0.448 175.137 174.700 -0.018 0.000 1.053 308 T CA -0.050 62.039 62.100 -0.017 0.000 1.058 308 T CB 0.228 69.089 68.868 -0.012 0.000 0.988 308 T HN 0.564 nan 8.240 nan 0.000 0.539 309 E N 2.598 122.792 120.200 -0.009 0.000 2.296 309 E HA 0.172 4.522 4.350 0.000 0.000 0.196 309 E C 1.255 177.854 176.600 -0.001 0.000 1.143 309 E CA 0.023 56.417 56.400 -0.010 0.000 1.145 309 E CB -0.467 29.233 29.700 -0.001 0.000 1.215 309 E HN 0.603 nan 8.360 nan 0.000 0.447 310 L N -0.762 120.464 121.223 0.004 0.000 2.554 310 L HA 0.123 4.463 4.340 0.000 0.000 0.225 310 L C 2.314 179.210 176.870 0.042 0.000 1.104 310 L CA 0.370 55.230 54.840 0.032 0.000 0.866 310 L CB -0.773 41.308 42.059 0.037 0.000 1.047 310 L HN 0.103 nan 8.230 nan 0.000 0.468 311 V N -0.561 119.350 119.914 -0.006 0.000 2.515 311 V HA -0.229 3.892 4.120 0.000 0.000 0.250 311 V C 2.569 178.642 176.094 -0.035 0.000 1.058 311 V CA 1.655 63.945 62.300 -0.016 0.000 1.064 311 V CB -0.342 31.446 31.823 -0.059 0.000 0.675 311 V HN 0.643 nan 8.190 nan 0.000 0.461 312 L N 0.894 122.046 121.223 -0.119 0.000 2.046 312 L HA -0.116 4.224 4.340 0.000 0.000 0.208 312 L C 2.065 178.698 176.870 -0.396 0.000 1.077 312 L CA 1.999 56.638 54.840 -0.335 0.000 0.747 312 L CB -0.915 40.994 42.059 -0.249 0.000 0.896 312 L HN 0.315 nan 8.230 nan 0.000 0.432 313 N N -2.114 116.549 118.700 -0.061 0.000 2.270 313 N HA -0.203 4.537 4.740 0.000 0.000 0.181 313 N C 1.641 177.251 175.510 0.168 0.000 1.016 313 N CA 1.271 54.387 53.050 0.111 0.000 0.870 313 N CB -0.396 38.172 38.487 0.136 0.000 0.979 313 N HN 0.470 nan 8.380 nan 0.000 0.431 314 Y N 0.664 121.001 120.300 0.062 0.000 2.153 314 Y HA -0.034 4.516 4.550 0.000 0.000 0.289 314 Y C 1.567 177.583 175.900 0.193 0.000 1.127 314 Y CA 1.086 59.296 58.100 0.184 0.000 1.131 314 Y CB -0.240 38.280 38.460 0.099 0.000 0.995 314 Y HN -0.077 nan 8.280 nan 0.000 0.505 315 L N -0.450 120.908 121.223 0.224 0.000 2.450 315 L HA -0.181 4.160 4.340 0.000 0.000 0.224 315 L C 1.610 178.544 176.870 0.108 0.000 1.149 315 L CA 1.275 56.183 54.840 0.113 0.000 0.816 315 L CB -1.008 41.043 42.059 -0.014 0.000 0.932 315 L HN 0.237 nan 8.230 nan 0.000 0.449 316 F N -0.278 119.697 119.950 0.041 0.000 2.374 316 F HA 0.054 4.581 4.527 0.000 0.000 0.291 316 F C 2.384 178.125 175.800 -0.097 0.000 1.084 316 F CA 0.954 58.946 58.000 -0.014 0.000 1.413 316 F CB -0.993 38.006 39.000 -0.002 0.000 1.099 316 F HN 0.065 nan 8.300 nan 0.000 0.534 317 K N -0.819 119.585 120.400 0.006 0.000 2.211 317 K HA -0.015 4.306 4.320 0.000 0.000 0.201 317 K C 1.611 177.855 176.600 -0.592 0.000 1.052 317 K CA 1.167 57.251 56.287 -0.338 0.000 0.973 317 K CB -1.447 30.740 32.500 -0.522 0.000 0.766 317 K HN 0.392 nan 8.250 nan 0.000 0.466 318 Y N 1.127 121.302 120.300 -0.207 0.000 2.478 318 Y HA 0.125 4.675 4.550 0.000 0.000 0.261 318 Y C 1.626 177.482 175.900 -0.073 0.000 1.127 318 Y CA 0.521 58.491 58.100 -0.216 0.000 1.288 318 Y CB 0.614 38.782 38.460 -0.487 0.000 1.084 318 Y HN 0.376 nan 8.280 nan 0.000 0.530 319 T N -3.874 110.724 114.554 0.073 0.000 2.841 319 T HA 0.256 4.606 4.350 0.000 0.000 0.276 319 T C 0.114 174.852 174.700 0.063 0.000 1.003 319 T CA -0.695 61.455 62.100 0.084 0.000 0.995 319 T CB 1.446 70.378 68.868 0.106 0.000 1.260 319 T HN -0.193 nan 8.240 nan 0.000 0.581 320 D N 0.092 120.529 120.400 0.061 0.000 2.336 320 D HA 0.269 4.909 4.640 0.000 0.000 0.228 320 D C 1.571 177.913 176.300 0.070 0.000 1.120 320 D CA 0.049 54.077 54.000 0.047 0.000 0.839 320 D CB -0.295 40.522 40.800 0.028 0.000 0.932 320 D HN 0.406 nan 8.370 nan 0.000 0.509 321 L N -0.322 120.978 121.223 0.129 0.000 2.362 321 L HA -0.013 4.328 4.340 0.000 0.000 0.219 321 L C 0.735 177.699 176.870 0.157 0.000 1.134 321 L CA 0.875 55.835 54.840 0.200 0.000 0.807 321 L CB 0.200 42.461 42.059 0.337 0.000 0.927 321 L HN 0.025 nan 8.230 nan 0.000 0.447 322 Q N 0.713 120.565 119.800 0.086 0.000 2.275 322 Q HA 0.438 4.778 4.340 0.000 0.000 0.258 322 Q C -1.548 174.437 176.000 -0.025 0.000 0.960 322 Q CA -0.494 55.275 55.803 -0.057 0.000 0.801 322 Q CB 1.599 30.205 28.738 -0.220 0.000 1.302 322 Q HN 0.136 nan 8.270 nan 0.000 0.433 323 I N -0.035 120.525 120.570 -0.016 0.000 3.074 323 I HA 0.534 4.705 4.170 0.000 0.000 0.310 323 I C -0.869 175.266 176.117 0.030 0.000 1.153 323 I CA -1.086 60.215 61.300 0.002 0.000 0.993 323 I CB 1.762 39.770 38.000 0.013 0.000 1.237 323 I HN 0.346 nan 8.210 nan 0.000 0.443 324 N N 2.201 120.919 118.700 0.030 0.000 2.401 324 N HA 0.219 4.960 4.740 0.000 0.000 0.255 324 N C -1.420 174.153 175.510 0.105 0.000 1.110 324 N CA -0.115 52.969 53.050 0.058 0.000 0.949 324 N CB 0.165 38.663 38.487 0.018 0.000 1.110 324 N HN 0.630 nan 8.380 nan 0.000 0.490 325 Y N 2.741 123.083 120.300 0.070 0.000 2.365 325 Y HA 0.273 4.823 4.550 0.000 0.000 0.340 325 Y C -0.387 175.622 175.900 0.182 0.000 1.016 325 Y CA -0.483 57.681 58.100 0.106 0.000 1.196 325 Y CB 0.450 39.003 38.460 0.156 0.000 1.167 325 Y HN 0.449 nan 8.280 nan 0.000 0.509 326 N N 7.331 125.777 118.700 -0.423 0.000 2.424 326 N HA 0.209 4.949 4.740 0.000 0.000 0.271 326 N C -1.278 174.068 175.510 -0.272 0.000 0.985 326 N CA -0.309 52.624 53.050 -0.195 0.000 0.921 326 N CB 0.947 39.360 38.487 -0.124 0.000 1.149 326 N HN 0.547 nan 8.380 nan 0.000 0.492 327 F N 1.282 121.117 119.950 -0.192 0.000 2.389 327 F HA 0.192 4.719 4.527 0.000 0.000 0.337 327 F C 1.239 177.018 175.800 -0.035 0.000 1.112 327 F CA -0.264 57.710 58.000 -0.043 0.000 1.192 327 F CB 0.759 39.810 39.000 0.086 0.000 1.185 327 F HN 0.361 nan 8.300 nan 0.000 0.552 328 N N 3.627 122.436 118.700 0.182 0.000 2.884 328 N HA 0.128 4.868 4.740 0.000 0.000 0.211 328 N C -1.406 174.170 175.510 0.110 0.000 1.442 328 N CA -0.265 52.851 53.050 0.109 0.000 0.757 328 N CB 0.326 38.835 38.487 0.037 0.000 1.461 328 N HN 0.515 nan 8.380 nan 0.000 0.557 329 M N 1.642 121.340 119.600 0.163 0.000 2.341 329 M HA 0.292 4.772 4.480 0.000 0.000 0.336 329 M C -0.414 175.937 176.300 0.085 0.000 1.489 329 M CA -0.201 55.181 55.300 0.138 0.000 1.278 329 M CB 0.400 33.119 32.600 0.199 0.000 1.657 329 M HN -0.088 nan 8.290 nan 0.000 0.455 330 V N 2.104 122.051 119.914 0.056 0.000 2.876 330 V HA 1.004 5.124 4.120 0.000 0.000 0.312 330 V C -0.335 175.770 176.094 0.018 0.000 1.085 330 V CA -0.841 61.479 62.300 0.033 0.000 0.945 330 V CB 1.835 33.672 31.823 0.024 0.000 1.017 330 V HN 0.898 nan 8.190 nan 0.000 0.428 331 A N 2.951 125.775 122.820 0.007 0.000 2.601 331 A HA 0.835 5.155 4.320 0.000 0.000 0.291 331 A C -1.245 176.332 177.584 -0.012 0.000 1.075 331 A CA -0.687 51.346 52.037 -0.008 0.000 0.671 331 A CB 1.181 20.172 19.000 -0.015 0.000 1.277 331 A HN 0.763 nan 8.150 nan 0.000 0.417 332 I N 1.849 122.405 120.570 -0.023 0.000 2.347 332 I HA 0.260 4.430 4.170 0.000 0.000 0.294 332 I C -0.585 175.515 176.117 -0.028 0.000 1.090 332 I CA 0.188 61.474 61.300 -0.024 0.000 1.314 332 I CB 0.347 38.330 38.000 -0.029 0.000 1.423 332 I HN 0.513 nan 8.210 nan 0.000 0.503 333 D N 4.934 125.324 120.400 -0.018 0.000 2.375 333 D HA 0.295 4.935 4.640 0.000 0.000 0.247 333 D C 0.274 176.567 176.300 -0.011 0.000 1.061 333 D CA -0.348 53.642 54.000 -0.017 0.000 0.834 333 D CB 1.031 41.826 40.800 -0.008 0.000 1.247 333 D HN 0.468 nan 8.370 nan 0.000 0.489 334 N N 2.249 120.942 118.700 -0.012 0.000 2.900 334 N HA -0.320 4.420 4.740 0.000 0.000 0.240 334 N C 0.669 176.175 175.510 -0.005 0.000 0.953 334 N CA 1.619 54.666 53.050 -0.006 0.000 0.950 334 N CB -1.654 36.833 38.487 -0.000 0.000 1.102 334 N HN 0.737 nan 8.380 nan 0.000 0.593 335 F N -2.906 117.038 119.950 -0.010 0.000 1.918 335 F HA -0.035 4.493 4.527 0.000 0.000 0.284 335 F C 0.561 176.359 175.800 -0.004 0.000 0.603 335 F CA 1.036 59.032 58.000 -0.007 0.000 2.146 335 F CB -2.206 nan 39.000 nan 0.000 2.765 335 F HN 0.624 nan 8.300 nan 0.000 0.259 336 T N -1.519 113.032 114.554 -0.005 0.000 2.956 336 T HA 0.648 4.998 4.350 0.000 0.000 0.312 336 T C -3.467 171.231 174.700 -0.003 0.000 1.151 336 T CA -1.433 60.666 62.100 -0.002 0.000 1.024 336 T CB 2.591 71.459 68.868 0.001 0.000 1.140 336 T HN 0.354 nan 8.240 nan 0.000 0.473 337 P HA 0.334 nan 4.420 nan 0.000 0.268 337 P C -0.569 176.733 177.300 0.003 0.000 1.204 337 P CA -0.358 62.742 63.100 -0.001 0.000 0.768 337 P CB 0.439 32.139 31.700 -0.000 0.000 0.842 338 R N 2.673 123.177 120.500 0.006 0.000 2.574 338 R HA 0.266 4.606 4.340 0.000 0.000 0.288 338 R C -0.810 175.501 176.300 0.017 0.000 1.004 338 R CA -0.763 55.343 56.100 0.010 0.000 0.895 338 R CB 1.363 31.668 30.300 0.008 0.000 1.191 338 R HN 0.419 nan 8.270 nan 0.000 0.444 339 Q N 3.051 122.864 119.800 0.021 0.000 2.313 339 Q HA 0.298 4.638 4.340 0.000 0.000 0.266 339 Q C -1.404 174.617 176.000 0.035 0.000 0.989 339 Q CA -0.101 55.721 55.803 0.032 0.000 0.890 339 Q CB 1.360 30.117 28.738 0.032 0.000 1.200 339 Q HN 0.422 nan 8.270 nan 0.000 0.396 340 V N 3.915 123.857 119.914 0.047 0.000 2.760 340 V HA 0.810 4.930 4.120 0.000 0.000 0.309 340 V C -0.105 176.029 176.094 0.065 0.000 1.077 340 V CA -0.099 62.228 62.300 0.045 0.000 0.910 340 V CB 1.940 33.781 31.823 0.030 0.000 1.008 340 V HN 0.926 nan 8.190 nan 0.000 0.424 341 G N 3.432 112.266 108.800 0.057 0.000 2.557 341 G HA2 0.405 4.365 3.960 0.000 0.000 0.302 341 G HA3 0.405 4.365 3.960 0.000 0.000 0.302 341 G C 0.775 175.694 174.900 0.031 0.000 1.311 341 G CA -0.069 45.075 45.100 0.073 0.000 1.030 341 G HN 0.861 nan 8.290 nan 0.000 0.509 342 I N -0.657 119.913 120.570 -0.000 0.000 2.163 342 I HA -0.184 3.986 4.170 0.000 0.000 0.243 342 I C 2.597 178.672 176.117 -0.071 0.000 1.085 342 I CA 1.134 62.360 61.300 -0.124 0.000 1.347 342 I CB 0.022 37.837 38.000 -0.307 0.000 1.044 342 I HN 0.203 nan 8.210 nan 0.000 0.408 343 V N 2.480 122.383 119.914 -0.019 0.000 2.261 343 V HA -0.131 3.989 4.120 0.000 0.000 0.246 343 V C -0.596 175.506 176.094 0.014 0.000 1.047 343 V CA 2.206 64.509 62.300 0.006 0.000 1.015 343 V CB -2.279 29.559 31.823 0.026 0.000 0.642 343 V HN 0.425 nan 8.190 nan 0.000 0.446 344 P HA -0.028 nan 4.420 nan 0.000 0.237 344 P C 1.668 178.979 177.300 0.019 0.000 1.178 344 P CA 1.171 64.283 63.100 0.021 0.000 0.766 344 P CB 0.115 31.828 31.700 0.022 0.000 0.876 345 I N -0.474 120.099 120.570 0.005 0.000 2.235 345 I HA -0.147 4.023 4.170 0.000 0.000 0.241 345 I C 2.444 178.575 176.117 0.023 0.000 1.085 345 I CA 1.056 62.353 61.300 -0.006 0.000 1.378 345 I CB -0.395 37.576 38.000 -0.049 0.000 1.076 345 I HN -0.161 nan 8.210 nan 0.000 0.415 346 L N -0.293 120.939 121.223 0.014 0.000 2.291 346 L HA -0.121 4.219 4.340 0.000 0.000 0.214 346 L C 2.510 179.452 176.870 0.119 0.000 1.120 346 L CA 0.728 55.608 54.840 0.067 0.000 0.799 346 L CB -0.357 41.713 42.059 0.018 0.000 0.925 346 L HN 0.156 nan 8.230 nan 0.000 0.446 347 S N -0.880 114.865 115.700 0.076 0.000 2.387 347 S HA -0.111 4.359 4.470 0.000 0.000 0.226 347 S C 2.177 176.823 174.600 0.077 0.000 1.026 347 S CA 1.233 59.475 58.200 0.069 0.000 0.972 347 S CB 0.050 63.277 63.200 0.045 0.000 0.814 347 S HN 0.345 nan 8.310 nan 0.000 0.477 348 S N 0.304 116.049 115.700 0.076 0.000 2.406 348 S HA -0.026 4.444 4.470 0.000 0.000 0.228 348 S C 1.542 176.202 174.600 0.100 0.000 1.020 348 S CA 0.697 58.935 58.200 0.064 0.000 0.965 348 S CB -0.305 62.916 63.200 0.036 0.000 0.798 348 S HN 0.628 nan 8.310 nan 0.000 0.488 349 Y N 3.004 123.313 120.300 0.014 0.000 2.184 349 Y HA -0.022 4.528 4.550 0.000 0.000 0.290 349 Y C 1.997 177.950 175.900 0.088 0.000 1.129 349 Y CA 1.275 59.398 58.100 0.039 0.000 1.144 349 Y CB -0.453 38.010 38.460 0.005 0.000 0.995 349 Y HN 0.318 nan 8.280 nan 0.000 0.513 350 I N -1.076 119.519 120.570 0.041 0.000 2.286 350 I HA -0.095 4.075 4.170 0.000 0.000 0.248 350 I C 2.293 178.401 176.117 -0.015 0.000 1.115 350 I CA 1.719 63.018 61.300 -0.002 0.000 1.392 350 I CB -0.982 37.092 38.000 0.123 0.000 1.065 350 I HN 0.132 nan 8.210 nan 0.000 0.418 351 A N 0.541 123.376 122.820 0.025 0.000 2.019 351 A HA -0.242 4.078 4.320 0.000 0.000 0.219 351 A C 2.442 180.023 177.584 -0.005 0.000 1.164 351 A CA 1.780 53.831 52.037 0.024 0.000 0.644 351 A CB -1.299 17.726 19.000 0.041 0.000 0.805 351 A HN 0.760 nan 8.150 nan 0.000 0.449 352 H N -0.728 118.256 119.070 -0.143 0.000 2.317 352 H HA 0.032 4.588 4.556 0.000 0.000 0.304 352 H C 2.103 177.297 175.328 -0.224 0.000 1.067 352 H CA 0.913 56.857 56.048 -0.172 0.000 1.352 352 H CB -0.035 29.614 29.762 -0.188 0.000 1.398 352 H HN 0.298 nan 8.280 nan 0.000 0.510 353 R N 0.813 121.083 120.500 -0.383 0.000 2.159 353 R HA -0.136 4.204 4.340 0.000 0.000 0.237 353 R C 2.596 178.712 176.300 -0.307 0.000 1.131 353 R CA 1.484 57.332 56.100 -0.421 0.000 0.982 353 R CB -0.252 29.780 30.300 -0.446 0.000 0.868 353 R HN 0.587 nan 8.270 nan 0.000 0.453 354 R N 0.229 120.572 120.500 -0.260 0.000 2.090 354 R HA -0.049 4.292 4.340 0.000 0.000 0.228 354 R C 1.750 177.913 176.300 -0.227 0.000 1.110 354 R CA 1.271 57.204 56.100 -0.278 0.000 0.973 354 R CB -0.308 29.794 30.300 -0.330 0.000 0.869 354 R HN -0.017 nan 8.270 nan 0.000 0.440 355 E N 0.767 120.846 120.200 -0.202 0.000 2.152 355 E HA -0.056 4.294 4.350 0.000 0.000 0.192 355 E C 1.853 178.344 176.600 -0.182 0.000 0.983 355 E CA 0.934 57.237 56.400 -0.160 0.000 0.818 355 E CB 0.160 29.788 29.700 -0.120 0.000 0.758 355 E HN 0.209 nan 8.360 nan 0.000 0.467 356 V N 0.314 120.066 119.914 -0.270 0.000 2.307 356 V HA -0.221 3.899 4.120 0.000 0.000 0.245 356 V C 2.179 178.174 176.094 -0.165 0.000 1.045 356 V CA 1.614 63.761 62.300 -0.255 0.000 1.024 356 V CB -0.332 31.272 31.823 -0.365 0.000 0.651 356 V HN 0.299 nan 8.190 nan 0.000 0.449 357 I N -0.704 119.764 120.570 -0.169 0.000 2.252 357 I HA -0.201 3.970 4.170 0.000 0.000 0.245 357 I C 2.277 178.335 176.117 -0.098 0.000 1.102 357 I CA 1.040 62.267 61.300 -0.122 0.000 1.385 357 I CB -0.283 37.635 38.000 -0.137 0.000 1.064 357 I HN 0.249 nan 8.210 nan 0.000 0.414 358 L N 0.581 121.734 121.223 -0.117 0.000 2.131 358 L HA -0.144 4.196 4.340 0.000 0.000 0.210 358 L C 2.542 179.383 176.870 -0.049 0.000 1.092 358 L CA 2.000 56.788 54.840 -0.087 0.000 0.759 358 L CB -1.392 40.607 42.059 -0.100 0.000 0.903 358 L HN 0.212 nan 8.230 nan 0.000 0.435 359 A N -1.060 121.729 122.820 -0.052 0.000 1.975 359 A HA -0.119 4.201 4.320 0.000 0.000 0.215 359 A C 2.482 180.079 177.584 0.022 0.000 1.170 359 A CA 0.902 52.929 52.037 -0.017 0.000 0.656 359 A CB -0.353 18.625 19.000 -0.037 0.000 0.821 359 A HN 0.361 nan 8.150 nan 0.000 0.449 360 R N 0.138 120.634 120.500 -0.006 0.000 2.066 360 R HA -0.091 4.249 4.340 0.000 0.000 0.232 360 R C 1.987 178.340 176.300 0.088 0.000 1.131 360 R CA 1.999 58.116 56.100 0.028 0.000 0.955 360 R CB -0.367 29.923 30.300 -0.016 0.000 0.851 360 R HN 0.398 nan 8.270 nan 0.000 0.432 361 S N 0.431 116.152 115.700 0.036 0.000 2.383 361 S HA -0.050 4.420 4.470 0.000 0.000 0.227 361 S C 1.863 176.485 174.600 0.037 0.000 1.026 361 S CA 1.057 59.274 58.200 0.029 0.000 0.981 361 S CB -0.196 63.000 63.200 -0.006 0.000 0.818 361 S HN 0.391 nan 8.310 nan 0.000 0.472 362 R N -0.306 120.221 120.500 0.045 0.000 2.092 362 R HA 0.015 4.355 4.340 0.000 0.000 0.231 362 R C 2.032 178.367 176.300 0.058 0.000 1.119 362 R CA 1.098 57.220 56.100 0.036 0.000 0.970 362 R CB -0.317 30.002 30.300 0.031 0.000 0.864 362 R HN 0.418 nan 8.270 nan 0.000 0.440 363 F N 1.915 121.847 119.950 -0.030 0.000 2.084 363 F HA -0.166 4.361 4.527 0.000 0.000 0.296 363 F C 1.365 177.152 175.800 -0.021 0.000 1.111 363 F CA 1.799 59.783 58.000 -0.026 0.000 1.224 363 F CB -0.100 38.884 39.000 -0.026 0.000 0.991 363 F HN -0.068 nan 8.300 nan 0.000 0.471 364 D N -0.138 120.314 120.400 0.086 0.000 2.224 364 D HA -0.134 4.506 4.640 0.000 0.000 0.205 364 D C 2.095 178.359 176.300 -0.060 0.000 0.965 364 D CA 0.959 54.961 54.000 0.003 0.000 0.852 364 D CB -0.261 40.593 40.800 0.091 0.000 0.947 364 D HN 0.281 nan 8.370 nan 0.000 0.494 365 K N 0.589 120.961 120.400 -0.048 0.000 2.062 365 K HA -0.106 4.214 4.320 0.000 0.000 0.205 365 K C 1.893 178.444 176.600 -0.083 0.000 1.051 365 K CA 0.884 57.142 56.287 -0.049 0.000 0.941 365 K CB 0.180 32.660 32.500 -0.032 0.000 0.719 365 K HN -0.003 nan 8.250 nan 0.000 0.440 366 E N 0.719 120.843 120.200 -0.127 0.000 2.152 366 E HA -0.177 4.173 4.350 0.000 0.000 0.192 366 E C 1.852 178.337 176.600 -0.193 0.000 0.983 366 E CA 0.874 57.181 56.400 -0.154 0.000 0.818 366 E CB 0.200 29.795 29.700 -0.175 0.000 0.758 366 E HN 0.216 nan 8.360 nan 0.000 0.467 367 K N 0.104 120.342 120.400 -0.269 0.000 2.057 367 K HA -0.065 4.255 4.320 0.000 0.000 0.206 367 K C 1.899 178.425 176.600 -0.123 0.000 1.050 367 K CA 1.061 57.197 56.287 -0.251 0.000 0.935 367 K CB -0.050 32.255 32.500 -0.325 0.000 0.715 367 K HN 0.032 nan 8.250 nan 0.000 0.439 368 A N 0.448 123.213 122.820 -0.091 0.000 2.119 368 A HA -0.074 4.246 4.320 0.000 0.000 0.216 368 A C 1.668 179.234 177.584 -0.030 0.000 1.152 368 A CA 1.069 53.080 52.037 -0.044 0.000 0.708 368 A CB -0.151 18.831 19.000 -0.030 0.000 0.805 368 A HN 0.381 nan 8.150 nan 0.000 0.460 369 E N -0.630 119.543 120.200 -0.044 0.000 2.102 369 E HA -0.051 4.300 4.350 0.000 0.000 0.190 369 E C 1.940 178.535 176.600 -0.008 0.000 0.971 369 E CA 0.805 57.190 56.400 -0.026 0.000 0.821 369 E CB 0.154 29.826 29.700 -0.047 0.000 0.777 369 E HN 0.301 nan 8.360 nan 0.000 0.460 370 K N 0.204 120.581 120.400 -0.039 0.000 2.504 370 K HA 0.077 4.397 4.320 0.000 0.000 0.195 370 K C 1.757 178.370 176.600 0.022 0.000 1.036 370 K CA 0.419 56.692 56.287 -0.022 0.000 0.984 370 K CB -0.009 32.452 32.500 -0.065 0.000 0.788 370 K HN 0.070 nan 8.250 nan 0.000 0.488 371 R N -0.766 119.743 120.500 0.014 0.000 2.257 371 R HA 0.243 4.583 4.340 0.000 0.000 0.195 371 R C 1.957 178.275 176.300 0.030 0.000 0.921 371 R CA 0.298 56.408 56.100 0.017 0.000 1.069 371 R CB -0.172 30.125 30.300 -0.005 0.000 1.115 371 R HN 0.267 nan 8.270 nan 0.000 0.571 372 L N 0.808 122.054 121.223 0.038 0.000 2.093 372 L HA -0.115 4.225 4.340 0.000 0.000 0.208 372 L C 2.203 179.107 176.870 0.058 0.000 1.085 372 L CA 2.081 56.943 54.840 0.037 0.000 0.755 372 L CB -0.711 41.367 42.059 0.032 0.000 0.904 372 L HN 0.224 nan 8.230 nan 0.000 0.435 373 H N -0.682 118.385 119.070 -0.005 0.000 2.387 373 H HA -0.181 4.375 4.556 0.000 0.000 0.299 373 H C 2.071 177.411 175.328 0.020 0.000 1.099 373 H CA 2.476 58.528 56.048 0.006 0.000 1.315 373 H CB -0.148 29.613 29.762 -0.001 0.000 1.380 373 H HN 0.441 nan 8.280 nan 0.000 0.513 374 I N -0.791 119.762 120.570 -0.029 0.000 2.193 374 I HA -0.219 3.951 4.170 0.000 0.000 0.240 374 I C 2.231 178.307 176.117 -0.068 0.000 1.084 374 I CA 0.968 62.225 61.300 -0.072 0.000 1.365 374 I CB -0.122 37.875 38.000 -0.006 0.000 1.064 374 I HN 0.163 nan 8.210 nan 0.000 0.410 375 V N 0.743 120.637 119.914 -0.033 0.000 2.332 375 V HA -0.296 3.824 4.120 0.000 0.000 0.248 375 V C 2.265 178.345 176.094 -0.024 0.000 1.055 375 V CA 1.904 64.189 62.300 -0.025 0.000 1.038 375 V CB -0.771 31.046 31.823 -0.010 0.000 0.651 375 V HN 0.446 nan 8.190 nan 0.000 0.450 376 E N 0.291 120.475 120.200 -0.028 0.000 2.153 376 E HA -0.145 4.205 4.350 0.000 0.000 0.194 376 E C 2.303 178.902 176.600 -0.001 0.000 0.988 376 E CA 1.163 57.552 56.400 -0.018 0.000 0.811 376 E CB -0.390 29.297 29.700 -0.021 0.000 0.746 376 E HN 0.674 nan 8.360 nan 0.000 0.466 377 G N 0.524 109.317 108.800 -0.011 0.000 2.430 377 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 377 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 377 G C 1.393 176.332 174.900 0.066 0.000 1.146 377 G CA 0.085 45.249 45.100 0.108 0.000 0.793 377 G HN 0.061 nan 8.290 nan 0.000 0.537 378 L N 0.799 122.012 121.223 -0.016 0.000 2.376 378 L HA 0.141 4.482 4.340 0.000 0.000 0.219 378 L C 2.191 179.050 176.870 -0.018 0.000 1.133 378 L CA 0.703 55.517 54.840 -0.042 0.000 0.816 378 L CB -0.034 41.992 42.059 -0.056 0.000 0.933 378 L HN 0.147 nan 8.230 nan 0.000 0.449 379 I N -2.202 118.371 120.570 0.005 0.000 3.265 379 I HA -0.001 4.169 4.170 0.000 0.000 0.282 379 I C 2.609 178.744 176.117 0.029 0.000 1.207 379 I CA 0.428 61.733 61.300 0.009 0.000 1.449 379 I CB -1.003 37.001 38.000 0.005 0.000 1.121 379 I HN 0.100 nan 8.210 nan 0.000 0.442 380 R N 1.262 121.798 120.500 0.060 0.000 2.148 380 R HA -0.043 4.297 4.340 0.000 0.000 0.227 380 R C 2.313 178.689 176.300 0.126 0.000 1.103 380 R CA 1.380 57.537 56.100 0.094 0.000 0.983 380 R CB -1.049 29.329 30.300 0.130 0.000 0.874 380 R HN 0.507 nan 8.270 nan 0.000 0.451 381 V N -1.965 118.008 119.914 0.099 0.000 2.649 381 V HA 0.220 4.340 4.120 0.000 0.000 0.248 381 V C 2.104 178.205 176.094 0.012 0.000 1.054 381 V CA 1.512 63.840 62.300 0.047 0.000 1.073 381 V CB -0.418 31.359 31.823 -0.076 0.000 0.699 381 V HN 0.405 nan 8.190 nan 0.000 0.463 382 I N 2.412 122.983 120.570 0.003 0.000 3.444 382 I HA -0.064 4.106 4.170 0.000 0.000 0.287 382 I C 2.475 178.596 176.117 0.006 0.000 1.302 382 I CA 1.189 62.486 61.300 -0.004 0.000 1.368 382 I CB -0.179 37.814 38.000 -0.012 0.000 1.048 382 I HN 0.551 nan 8.210 nan 0.000 0.487 383 S N 1.541 117.251 115.700 0.017 0.000 2.421 383 S HA 0.043 4.513 4.470 0.000 0.000 0.224 383 S C 1.380 175.992 174.600 0.019 0.000 1.035 383 S CA -0.051 58.160 58.200 0.017 0.000 0.953 383 S CB -0.341 62.871 63.200 0.020 0.000 0.810 383 S HN 0.529 nan 8.310 nan 0.000 0.497 384 I N -0.651 119.937 120.570 0.030 0.000 3.376 384 I HA 0.442 4.613 4.170 0.000 0.000 0.347 384 I C 1.068 177.197 176.117 0.020 0.000 1.453 384 I CA -0.595 60.724 61.300 0.031 0.000 1.044 384 I CB -0.017 38.013 38.000 0.050 0.000 1.668 384 I HN 0.080 nan 8.210 nan 0.000 0.490 385 L N 0.879 122.107 121.223 0.008 0.000 1.997 385 L HA -0.281 4.059 4.340 0.000 0.000 0.227 385 L C 2.140 179.006 176.870 -0.007 0.000 1.087 385 L CA 2.135 56.972 54.840 -0.004 0.000 0.797 385 L CB -0.288 41.768 42.059 -0.005 0.000 0.902 385 L HN 0.536 nan 8.230 nan 0.000 0.441 386 D N -0.900 119.498 120.400 -0.002 0.000 2.178 386 D HA -0.182 4.458 4.640 0.000 0.000 0.201 386 D C 2.081 178.381 176.300 -0.001 0.000 0.980 386 D CA 1.135 55.134 54.000 -0.003 0.000 0.842 386 D CB -0.033 40.767 40.800 -0.000 0.000 0.948 386 D HN 0.449 nan 8.370 nan 0.000 0.472 387 E N 0.170 120.374 120.200 0.007 0.000 2.153 387 E HA -0.104 4.246 4.350 0.000 0.000 0.194 387 E C 2.050 178.657 176.600 0.011 0.000 0.988 387 E CA 0.299 56.708 56.400 0.014 0.000 0.811 387 E CB 0.133 29.850 29.700 0.028 0.000 0.746 387 E HN 0.014 nan 8.360 nan 0.000 0.466 388 V N 0.535 120.449 119.914 -0.001 0.000 2.535 388 V HA -0.141 3.979 4.120 0.000 0.000 0.246 388 V C 1.701 177.772 176.094 -0.038 0.000 1.045 388 V CA 0.826 63.110 62.300 -0.028 0.000 1.058 388 V CB -0.083 31.700 31.823 -0.065 0.000 0.689 388 V HN 0.232 nan 8.190 nan 0.000 0.461 389 I N 1.243 121.794 120.570 -0.031 0.000 2.202 389 I HA -0.050 4.120 4.170 0.000 0.000 0.242 389 I C 1.829 177.933 176.117 -0.021 0.000 1.091 389 I CA 1.658 62.940 61.300 -0.030 0.000 1.368 389 I CB -1.629 36.357 38.000 -0.024 0.000 1.058 389 I HN 0.393 nan 8.210 nan 0.000 0.410 390 A N 0.263 123.075 122.820 -0.013 0.000 3.126 390 A HA 0.414 4.734 4.320 0.000 0.000 0.268 390 A C 0.841 178.423 177.584 -0.004 0.000 1.605 390 A CA 0.156 52.188 52.037 -0.008 0.000 1.305 390 A CB -0.440 18.557 19.000 -0.004 0.000 1.160 390 A HN 0.422 nan 8.150 nan 0.000 0.609 391 L N -0.181 121.037 121.223 -0.008 0.000 1.967 391 L HA 0.254 4.594 4.340 0.000 0.000 0.222 391 L C 1.316 178.179 176.870 -0.011 0.000 1.189 391 L CA 0.772 55.609 54.840 -0.004 0.000 1.303 391 L CB -0.376 41.684 42.059 0.002 0.000 2.607 391 L HN 0.378 nan 8.230 nan 0.000 0.524 392 I N 1.150 121.707 120.570 -0.021 0.000 2.353 392 I HA -0.170 4.000 4.170 0.000 0.000 0.248 392 I C 2.463 178.567 176.117 -0.020 0.000 1.119 392 I CA 1.579 62.862 61.300 -0.027 0.000 1.417 392 I CB -0.224 37.751 38.000 -0.042 0.000 1.078 392 I HN 0.345 nan 8.210 nan 0.000 0.421 393 R N 1.809 122.299 120.500 -0.017 0.000 2.148 393 R HA 0.009 4.350 4.340 0.000 0.000 0.227 393 R C 2.024 178.318 176.300 -0.009 0.000 1.103 393 R CA 1.291 57.383 56.100 -0.013 0.000 0.983 393 R CB -0.571 29.721 30.300 -0.012 0.000 0.874 393 R HN 0.227 nan 8.270 nan 0.000 0.451 394 A N 0.844 123.660 122.820 -0.008 0.000 2.238 394 A HA 0.199 4.520 4.320 0.000 0.000 0.208 394 A C 0.421 178.003 177.584 -0.004 0.000 1.177 394 A CA -0.042 51.993 52.037 -0.004 0.000 0.804 394 A CB 0.110 19.109 19.000 -0.002 0.000 0.823 394 A HN 0.320 nan 8.150 nan 0.000 0.482 395 S N -0.996 114.701 115.700 -0.006 0.000 2.713 395 S HA 0.351 4.821 4.470 0.000 0.000 0.283 395 S C 0.940 175.536 174.600 -0.006 0.000 1.161 395 S CA -0.347 57.850 58.200 -0.006 0.000 0.999 395 S CB 1.522 64.717 63.200 -0.008 0.000 1.039 395 S HN 0.444 nan 8.310 nan 0.000 0.548 396 E N 1.355 121.552 120.200 -0.005 0.000 2.022 396 E HA 0.020 4.370 4.350 0.000 0.000 0.190 396 E C 0.468 177.064 176.600 -0.007 0.000 0.973 396 E CA 1.310 57.707 56.400 -0.005 0.000 0.816 396 E CB -0.021 29.677 29.700 -0.003 0.000 0.781 396 E HN 0.752 nan 8.360 nan 0.000 0.456 397 N N -2.172 116.524 118.700 -0.007 0.000 3.201 397 N HA 0.172 4.912 4.740 0.000 0.000 0.344 397 N C 0.383 175.885 175.510 -0.012 0.000 1.465 397 N CA -0.329 52.715 53.050 -0.009 0.000 0.731 397 N CB 0.569 39.052 38.487 -0.007 0.000 1.677 397 N HN -0.072 nan 8.380 nan 0.000 0.631 398 K N -0.802 119.590 120.400 -0.013 0.000 2.002 398 K HA 0.049 4.369 4.320 0.000 0.000 0.209 398 K C 1.883 178.473 176.600 -0.016 0.000 1.048 398 K CA 1.513 57.789 56.287 -0.018 0.000 0.930 398 K CB -1.439 31.051 32.500 -0.017 0.000 0.714 398 K HN 0.602 nan 8.250 nan 0.000 0.438 399 A N 0.142 122.956 122.820 -0.010 0.000 2.014 399 A HA -0.096 4.224 4.320 0.000 0.000 0.218 399 A C 2.064 179.646 177.584 -0.003 0.000 1.163 399 A CA 1.936 53.970 52.037 -0.005 0.000 0.652 399 A CB -0.875 18.123 19.000 -0.002 0.000 0.808 399 A HN 0.626 nan 8.150 nan 0.000 0.449 400 D N -1.497 118.901 120.400 -0.004 0.000 2.323 400 D HA 0.252 4.893 4.640 0.000 0.000 0.209 400 D C 2.024 178.323 176.300 -0.002 0.000 0.973 400 D CA 0.964 54.963 54.000 -0.001 0.000 0.874 400 D CB 0.118 40.917 40.800 -0.002 0.000 0.930 400 D HN 0.597 nan 8.370 nan 0.000 0.521 401 A N 0.061 122.875 122.820 -0.009 0.000 1.984 401 A HA 0.109 4.430 4.320 0.000 0.000 0.214 401 A C 2.061 179.636 177.584 -0.016 0.000 1.173 401 A CA 0.724 52.752 52.037 -0.015 0.000 0.673 401 A CB -0.188 18.795 19.000 -0.027 0.000 0.830 401 A HN 0.293 nan 8.150 nan 0.000 0.453 402 K N -0.479 119.913 120.400 -0.013 0.000 2.155 402 K HA -0.089 4.231 4.320 0.000 0.000 0.203 402 K C 1.837 178.451 176.600 0.022 0.000 1.052 402 K CA 1.370 57.654 56.287 -0.005 0.000 0.948 402 K CB 0.046 32.543 32.500 -0.005 0.000 0.728 402 K HN 0.449 nan 8.250 nan 0.000 0.448 403 E N 0.798 121.010 120.200 0.019 0.000 2.299 403 E HA -0.042 4.309 4.350 0.000 0.000 0.193 403 E C 1.430 178.050 176.600 0.033 0.000 0.998 403 E CA 0.590 57.007 56.400 0.027 0.000 0.851 403 E CB 0.138 29.848 29.700 0.017 0.000 0.795 403 E HN 0.104 nan 8.360 nan 0.000 0.492 404 N N -0.082 118.635 118.700 0.028 0.000 2.494 404 N HA -0.006 4.734 4.740 0.000 0.000 0.182 404 N C -0.179 175.367 175.510 0.060 0.000 1.076 404 N CA 0.261 53.330 53.050 0.032 0.000 0.908 404 N CB 0.195 38.693 38.487 0.017 0.000 0.967 404 N HN 0.226 nan 8.380 nan 0.000 0.449 405 L N 1.028 122.299 121.223 0.081 0.000 2.480 405 L HA 0.086 4.426 4.340 0.000 0.000 0.243 405 L C 0.976 177.983 176.870 0.228 0.000 1.315 405 L CA -0.068 54.881 54.840 0.181 0.000 1.231 405 L CB 0.124 42.264 42.059 0.135 0.000 1.444 405 L HN -0.212 nan 8.230 nan 0.000 0.409 406 K N 0.716 121.201 120.400 0.140 0.000 2.564 406 K HA 0.330 4.651 4.320 0.000 0.000 0.205 406 K C -0.184 176.446 176.600 0.050 0.000 1.053 406 K CA -0.131 56.197 56.287 0.069 0.000 1.072 406 K CB 0.562 33.086 32.500 0.040 0.000 0.822 406 K HN 0.263 nan 8.250 nan 0.000 0.497 410 D N 1.360 121.465 120.400 -0.493 0.000 2.454 410 D HA 0.548 5.188 4.640 0.000 0.000 0.225 410 D C -1.306 174.805 176.300 -0.315 0.000 1.081 410 D CA -0.024 53.801 54.000 -0.290 0.000 0.864 410 D CB 0.120 40.835 40.800 -0.142 0.000 1.040 410 D HN 0.330 nan 8.370 nan 0.000 0.517 411 F N 1.768 121.713 119.950 -0.009 0.000 2.445 411 F HA 0.199 4.726 4.527 0.000 0.000 0.359 411 F C 1.601 177.407 175.800 0.010 0.000 1.101 411 F CA -0.815 57.177 58.000 -0.013 0.000 1.177 411 F CB 0.808 39.792 39.000 -0.026 0.000 1.110 411 F HN 0.131 nan 8.300 nan 0.000 0.522 412 T N -0.603 114.085 114.554 0.223 0.000 2.828 412 T HA 0.091 4.441 4.350 0.000 0.000 0.290 412 T C 1.194 175.986 174.700 0.155 0.000 1.019 412 T CA -0.796 61.414 62.100 0.182 0.000 1.031 412 T CB 1.180 70.205 68.868 0.261 0.000 1.001 412 T HN 0.621 nan 8.240 nan 0.000 0.531 413 E N 0.963 121.228 120.200 0.108 0.000 2.049 413 E HA -0.204 4.146 4.350 0.000 0.000 0.198 413 E C 2.197 178.836 176.600 0.066 0.000 1.007 413 E CA 1.979 58.422 56.400 0.071 0.000 0.809 413 E CB -0.086 29.641 29.700 0.046 0.000 0.749 413 E HN 0.913 nan 8.360 nan 0.000 0.450 414 E N 0.289 120.543 120.200 0.090 0.000 2.208 414 E HA -0.193 4.157 4.350 0.000 0.000 0.193 414 E C 1.990 178.638 176.600 0.081 0.000 0.988 414 E CA 0.752 57.200 56.400 0.080 0.000 0.828 414 E CB -0.369 29.383 29.700 0.086 0.000 0.763 414 E HN 0.308 nan 8.360 nan 0.000 0.478 415 Q N 0.643 120.511 119.800 0.113 0.000 2.187 415 Q HA 0.026 4.367 4.340 0.000 0.000 0.199 415 Q C 2.082 178.062 176.000 -0.033 0.000 0.957 415 Q CA 1.074 56.890 55.803 0.023 0.000 0.857 415 Q CB -0.009 28.713 28.738 -0.025 0.000 0.929 415 Q HN 0.345 nan 8.270 nan 0.000 0.453 416 A N 0.527 123.344 122.820 -0.005 0.000 2.014 416 A HA -0.168 4.152 4.320 0.000 0.000 0.218 416 A C 1.764 179.302 177.584 -0.077 0.000 1.163 416 A CA 1.438 53.430 52.037 -0.074 0.000 0.652 416 A CB -0.385 18.613 19.000 -0.005 0.000 0.808 416 A HN 0.489 nan 8.150 nan 0.000 0.449 417 E N 0.800 120.978 120.200 -0.037 0.000 2.051 417 E HA -0.074 4.276 4.350 0.000 0.000 0.192 417 E C 1.913 178.479 176.600 -0.057 0.000 0.991 417 E CA 1.764 58.143 56.400 -0.036 0.000 0.799 417 E CB -0.519 29.173 29.700 -0.013 0.000 0.748 417 E HN 0.408 nan 8.360 nan 0.000 0.449 418 A N 0.502 123.286 122.820 -0.061 0.000 1.972 418 A HA -0.106 4.214 4.320 0.000 0.000 0.219 418 A C 2.320 179.837 177.584 -0.110 0.000 1.169 418 A CA 1.554 53.545 52.037 -0.075 0.000 0.635 418 A CB -0.687 18.273 19.000 -0.066 0.000 0.810 418 A HN 0.398 nan 8.150 nan 0.000 0.446 419 I N 0.062 120.542 120.570 -0.150 0.000 2.286 419 I HA -0.172 3.998 4.170 0.000 0.000 0.245 419 I C 2.410 178.435 176.117 -0.153 0.000 1.104 419 I CA 1.422 62.606 61.300 -0.192 0.000 1.397 419 I CB -0.282 37.525 38.000 -0.322 0.000 1.072 419 I HN 0.308 nan 8.210 nan 0.000 0.417 420 V N -1.761 118.077 119.914 -0.127 0.000 2.871 420 V HA -0.062 4.058 4.120 0.000 0.000 0.256 420 V C 1.973 178.020 176.094 -0.077 0.000 1.082 420 V CA 1.651 63.894 62.300 -0.095 0.000 1.105 420 V CB -1.279 30.498 31.823 -0.076 0.000 0.713 420 V HN 0.557 nan 8.190 nan 0.000 0.473 421 T N -1.712 112.796 114.554 -0.077 0.000 3.206 421 T HA 0.393 4.743 4.350 0.000 0.000 0.253 421 T C 0.193 174.843 174.700 -0.084 0.000 1.042 421 T CA -0.240 61.821 62.100 -0.066 0.000 0.931 421 T CB -0.133 68.705 68.868 -0.050 0.000 1.029 421 T HN 0.339 nan 8.240 nan 0.000 0.564 422 L N 2.548 123.708 121.223 -0.106 0.000 2.349 422 L HA 0.385 4.725 4.340 0.000 0.000 0.275 422 L C 0.199 176.977 176.870 -0.153 0.000 1.115 422 L CA -0.228 54.529 54.840 -0.139 0.000 0.820 422 L CB 0.882 42.854 42.059 -0.145 0.000 1.135 422 L HN 0.179 nan 8.230 nan 0.000 0.445 423 Q N 3.360 123.021 119.800 -0.231 0.000 2.417 423 Q HA 0.065 4.405 4.340 0.000 0.000 0.241 423 Q C 0.590 176.451 176.000 -0.232 0.000 1.008 423 Q CA -0.370 55.278 55.803 -0.257 0.000 0.901 423 Q CB 0.991 29.424 28.738 -0.509 0.000 1.259 423 Q HN 0.641 nan 8.270 nan 0.000 0.489 424 L N 1.896 123.050 121.223 -0.115 0.000 2.478 424 L HA -0.117 4.223 4.340 0.000 0.000 0.223 424 L C 1.862 178.726 176.870 -0.010 0.000 1.140 424 L CA 1.288 56.095 54.840 -0.054 0.000 0.842 424 L CB -0.862 41.195 42.059 -0.004 0.000 0.953 424 L HN 0.708 nan 8.230 nan 0.000 0.452 425 Y N -1.462 118.830 120.300 -0.014 0.000 2.516 425 Y HA -0.034 4.517 4.550 0.000 0.000 0.291 425 Y C 2.143 178.035 175.900 -0.012 0.000 1.131 425 Y CA 0.109 58.203 58.100 -0.011 0.000 1.281 425 Y CB -1.128 37.326 38.460 -0.009 0.000 1.013 425 Y HN -0.142 nan 8.280 nan 0.000 0.554 426 R N 0.157 120.487 120.500 -0.283 0.000 2.325 426 R HA 0.212 4.553 4.340 0.000 0.000 0.214 426 R C 1.266 177.519 176.300 -0.078 0.000 0.961 426 R CA 0.752 56.733 56.100 -0.198 0.000 1.086 426 R CB -1.204 28.896 30.300 -0.333 0.000 1.037 426 R HN 0.448 nan 8.270 nan 0.000 0.493 427 L N -0.113 121.086 121.223 -0.039 0.000 2.693 427 L HA 0.268 4.608 4.340 0.000 0.000 0.235 427 L C 1.269 178.143 176.870 0.007 0.000 1.127 427 L CA 0.708 55.536 54.840 -0.021 0.000 0.914 427 L CB -0.295 41.749 42.059 -0.026 0.000 1.193 427 L HN 0.620 nan 8.230 nan 0.000 0.502 428 T N -3.954 110.620 114.554 0.033 0.000 2.899 428 T HA 0.197 4.547 4.350 0.000 0.000 0.284 428 T C 1.142 175.862 174.700 0.033 0.000 1.004 428 T CA 0.147 62.270 62.100 0.039 0.000 1.043 428 T CB 1.057 69.962 68.868 0.062 0.000 1.013 428 T HN 0.103 nan 8.240 nan 0.000 0.518 429 N N 1.062 119.777 118.700 0.025 0.000 2.061 429 N HA -0.195 4.545 4.740 0.000 0.000 0.193 429 N C 2.046 177.571 175.510 0.024 0.000 1.030 429 N CA 2.666 55.728 53.050 0.020 0.000 0.856 429 N CB -0.782 37.714 38.487 0.015 0.000 1.023 429 N HN 0.894 nan 8.380 nan 0.000 0.424 430 T N -3.380 111.192 114.554 0.030 0.000 2.951 430 T HA -0.023 4.328 4.350 0.000 0.000 0.268 430 T C 0.849 175.576 174.700 0.045 0.000 1.073 430 T CA 1.064 63.183 62.100 0.031 0.000 1.134 430 T CB -0.208 68.676 68.868 0.026 0.000 0.884 430 T HN 0.115 nan 8.240 nan 0.000 0.479 431 D N 0.508 120.947 120.400 0.065 0.000 2.460 431 D HA 0.326 4.967 4.640 0.000 0.000 0.229 431 D C 0.754 177.079 176.300 0.042 0.000 1.170 431 D CA 0.067 54.120 54.000 0.088 0.000 0.827 431 D CB 1.113 42.025 40.800 0.187 0.000 0.973 431 D HN 0.331 nan 8.370 nan 0.000 0.496 432 V N -0.325 119.605 119.914 0.027 0.000 3.221 432 V HA -0.004 4.116 4.120 0.000 0.000 0.254 432 V C 2.136 178.236 176.094 0.011 0.000 1.586 432 V CA 0.446 62.752 62.300 0.010 0.000 1.074 432 V CB 0.772 32.598 31.823 0.005 0.000 0.912 432 V HN 0.140 nan 8.190 nan 0.000 0.426 433 V N -0.502 119.421 119.914 0.016 0.000 2.453 433 V HA -0.081 4.039 4.120 0.000 0.000 0.247 433 V C 2.323 178.426 176.094 0.014 0.000 1.048 433 V CA 2.920 65.228 62.300 0.014 0.000 1.049 433 V CB -0.162 31.670 31.823 0.014 0.000 0.672 433 V HN 0.234 nan 8.190 nan 0.000 0.457 434 V N -0.818 119.108 119.914 0.019 0.000 2.809 434 V HA -0.111 4.010 4.120 0.000 0.000 0.256 434 V C 2.281 178.385 176.094 0.016 0.000 1.080 434 V CA 1.526 63.838 62.300 0.020 0.000 1.102 434 V CB 0.132 31.973 31.823 0.030 0.000 0.705 434 V HN 0.620 nan 8.190 nan 0.000 0.475 435 L N -0.437 120.793 121.223 0.012 0.000 2.478 435 L HA -0.011 4.329 4.340 0.000 0.000 0.223 435 L C 2.303 179.175 176.870 0.003 0.000 1.140 435 L CA 1.513 56.355 54.840 0.004 0.000 0.842 435 L CB -0.391 41.666 42.059 -0.004 0.000 0.953 435 L HN 0.379 nan 8.230 nan 0.000 0.452 436 Q N -1.258 118.546 119.800 0.006 0.000 2.297 436 Q HA -0.041 4.300 4.340 0.000 0.000 0.203 436 Q C 1.878 177.882 176.000 0.006 0.000 0.931 436 Q CA 0.655 56.461 55.803 0.005 0.000 0.885 436 Q CB 0.170 28.912 28.738 0.005 0.000 0.991 436 Q HN 0.483 nan 8.270 nan 0.000 0.498 437 E N 0.879 121.083 120.200 0.008 0.000 2.158 437 E HA -0.177 4.173 4.350 0.000 0.000 0.191 437 E C 1.648 178.254 176.600 0.009 0.000 0.982 437 E CA 0.669 57.075 56.400 0.009 0.000 0.823 437 E CB 0.141 29.847 29.700 0.011 0.000 0.766 437 E HN 0.317 nan 8.360 nan 0.000 0.468 438 E N 1.201 121.407 120.200 0.009 0.000 2.106 438 E HA -0.208 4.142 4.350 0.000 0.000 0.192 438 E C 2.133 178.737 176.600 0.006 0.000 0.984 438 E CA 0.712 57.117 56.400 0.009 0.000 0.806 438 E CB 0.160 29.865 29.700 0.008 0.000 0.750 438 E HN 0.121 nan 8.360 nan 0.000 0.458 439 E N 0.182 120.385 120.200 0.005 0.000 2.110 439 E HA -0.194 4.156 4.350 0.000 0.000 0.193 439 E C 1.838 178.441 176.600 0.005 0.000 0.988 439 E CA 1.092 57.495 56.400 0.004 0.000 0.804 439 E CB -0.044 29.657 29.700 0.003 0.000 0.745 439 E HN 0.315 nan 8.360 nan 0.000 0.458 440 A N 0.897 123.720 122.820 0.006 0.000 1.929 440 A HA -0.134 4.186 4.320 0.000 0.000 0.216 440 A C 2.172 179.760 177.584 0.006 0.000 1.176 440 A CA 1.614 53.655 52.037 0.006 0.000 0.628 440 A CB -0.564 18.439 19.000 0.006 0.000 0.816 440 A HN 0.275 nan 8.150 nan 0.000 0.444 441 E N -0.483 119.721 120.200 0.007 0.000 2.047 441 E HA -0.122 4.228 4.350 0.000 0.000 0.191 441 E C 1.980 178.585 176.600 0.007 0.000 0.987 441 E CA 1.317 57.722 56.400 0.008 0.000 0.799 441 E CB -0.491 29.215 29.700 0.010 0.000 0.752 441 E HN 0.482 nan 8.360 nan 0.000 0.449 442 L N 0.529 121.756 121.223 0.006 0.000 2.131 442 L HA 0.074 4.414 4.340 0.000 0.000 0.210 442 L C 2.570 179.442 176.870 0.003 0.000 1.092 442 L CA 1.797 56.639 54.840 0.004 0.000 0.759 442 L CB -0.749 41.312 42.059 0.004 0.000 0.903 442 L HN 0.142 nan 8.230 nan 0.000 0.435 443 R N -0.067 120.435 120.500 0.004 0.000 2.066 443 R HA -0.186 4.154 4.340 0.000 0.000 0.232 443 R C 2.197 178.499 176.300 0.003 0.000 1.131 443 R CA 1.494 57.596 56.100 0.004 0.000 0.955 443 R CB -0.019 30.283 30.300 0.004 0.000 0.851 443 R HN 0.592 nan 8.270 nan 0.000 0.432 444 E N -0.434 119.768 120.200 0.004 0.000 2.274 444 E HA -0.134 4.216 4.350 0.000 0.000 0.194 444 E C 1.823 178.426 176.600 0.004 0.000 0.996 444 E CA 0.889 57.291 56.400 0.004 0.000 0.840 444 E CB 0.163 29.866 29.700 0.006 0.000 0.772 444 E HN -0.053 nan 8.360 nan 0.000 0.491 445 K N 0.734 121.137 120.400 0.004 0.000 2.007 445 K HA 0.054 4.375 4.320 0.000 0.000 0.206 445 K C 1.985 178.586 176.600 0.001 0.000 1.047 445 K CA 1.185 57.475 56.287 0.005 0.000 0.937 445 K CB -0.633 31.870 32.500 0.005 0.000 0.718 445 K HN 0.375 nan 8.250 nan 0.000 0.438 446 I N 0.795 121.363 120.570 -0.002 0.000 2.208 446 I HA -0.201 3.969 4.170 0.000 0.000 0.245 446 I C 2.655 178.769 176.117 -0.005 0.000 1.097 446 I CA 1.561 62.857 61.300 -0.007 0.000 1.363 446 I CB -0.444 37.551 38.000 -0.008 0.000 1.051 446 I HN 0.356 nan 8.210 nan 0.000 0.413 447 A N 0.307 123.125 122.820 -0.003 0.000 1.972 447 A HA -0.227 4.093 4.320 0.000 0.000 0.219 447 A C 2.402 179.985 177.584 -0.002 0.000 1.169 447 A CA 1.676 53.712 52.037 -0.002 0.000 0.635 447 A CB -0.554 18.446 19.000 -0.000 0.000 0.810 447 A HN 0.479 nan 8.150 nan 0.000 0.446 448 M N -0.797 118.803 119.600 -0.000 0.000 2.236 448 M HA 0.029 4.509 4.480 0.000 0.000 0.266 448 M C 1.767 178.066 176.300 -0.002 0.000 1.070 448 M CA 1.353 56.653 55.300 0.001 0.000 1.137 448 M CB -0.202 32.401 32.600 0.004 0.000 1.378 448 M HN 0.394 nan 8.290 nan 0.000 0.426 449 L N 0.319 121.540 121.223 -0.003 0.000 2.072 449 L HA -0.063 4.277 4.340 0.000 0.000 0.205 449 L C 2.752 179.616 176.870 -0.011 0.000 1.079 449 L CA 1.028 55.865 54.840 -0.006 0.000 0.752 449 L CB -0.923 41.134 42.059 -0.003 0.000 0.906 449 L HN 0.357 nan 8.230 nan 0.000 0.436 450 A N 0.048 122.862 122.820 -0.010 0.000 2.019 450 A HA -0.130 4.190 4.320 0.000 0.000 0.219 450 A C 2.453 180.030 177.584 -0.013 0.000 1.164 450 A CA 1.642 53.671 52.037 -0.012 0.000 0.644 450 A CB -0.520 18.473 19.000 -0.011 0.000 0.805 450 A HN 0.411 nan 8.150 nan 0.000 0.449 451 A N -0.336 122.478 122.820 -0.010 0.000 1.970 451 A HA 0.103 4.423 4.320 0.000 0.000 0.216 451 A C 1.995 179.571 177.584 -0.014 0.000 1.170 451 A CA 1.147 53.179 52.037 -0.009 0.000 0.645 451 A CB -0.425 18.572 19.000 -0.005 0.000 0.816 451 A HN 0.467 nan 8.150 nan 0.000 0.447 452 I N -0.267 120.291 120.570 -0.019 0.000 2.439 452 I HA -0.184 3.986 4.170 0.000 0.000 0.251 452 I C 1.997 178.086 176.117 -0.046 0.000 1.139 452 I CA 1.065 62.346 61.300 -0.032 0.000 1.438 452 I CB -0.156 37.824 38.000 -0.033 0.000 1.085 452 I HN 0.287 nan 8.210 nan 0.000 0.427 453 I N 0.122 120.670 120.570 -0.036 0.000 2.584 453 I HA -0.029 4.141 4.170 0.000 0.000 0.255 453 I C 2.411 178.508 176.117 -0.032 0.000 1.145 453 I CA 1.029 62.305 61.300 -0.040 0.000 1.462 453 I CB -0.641 37.341 38.000 -0.030 0.000 1.102 453 I HN 0.170 nan 8.210 nan 0.000 0.433 454 G N -0.088 108.699 108.800 -0.023 0.000 2.813 454 G HA2 -0.096 3.864 3.960 0.000 0.000 0.209 454 G HA3 -0.096 3.864 3.960 0.000 0.000 0.209 454 G C -0.183 174.710 174.900 -0.011 0.000 1.150 454 G CA 0.278 45.369 45.100 -0.016 0.000 0.785 454 G HN 0.287 nan 8.290 nan 0.000 0.535 455 D N -0.439 119.953 120.400 -0.012 0.000 2.763 455 D HA 0.183 4.823 4.640 0.000 0.000 0.235 455 D C -0.079 176.223 176.300 0.003 0.000 1.334 455 D CA -0.674 53.327 54.000 0.001 0.000 0.950 455 D CB 0.911 41.715 40.800 0.007 0.000 1.433 455 D HN 0.279 nan 8.370 nan 0.000 0.580 456 E N 3.139 123.353 120.200 0.024 0.000 2.346 456 E HA 0.237 4.587 4.350 0.000 0.000 0.317 456 E C 0.656 177.393 176.600 0.227 0.000 1.404 456 E CA -0.154 56.274 56.400 0.048 0.000 1.534 456 E CB 0.843 30.579 29.700 0.059 0.000 1.309 456 E HN 0.313 nan 8.360 nan 0.000 0.499 457 R N 0.146 120.747 120.500 0.170 0.000 3.578 457 R HA -0.048 4.293 4.340 0.000 0.000 0.131 457 R C 1.859 178.240 176.300 0.136 0.000 0.722 457 R CA 1.061 57.276 56.100 0.191 0.000 1.328 457 R CB -0.136 30.211 30.300 0.079 0.000 1.650 457 R HN 0.380 nan 8.270 nan 0.000 0.485 458 T N -0.204 114.387 114.554 0.062 0.000 3.055 458 T HA -0.068 4.283 4.350 0.000 0.000 0.265 458 T C 1.779 176.487 174.700 0.013 0.000 1.111 458 T CA 0.804 62.924 62.100 0.033 0.000 1.118 458 T CB 0.050 68.926 68.868 0.013 0.000 0.909 458 T HN 0.087 nan 8.240 nan 0.000 0.501 459 M N 0.005 119.590 119.600 -0.024 0.000 2.156 459 M HA 0.035 4.515 4.480 0.000 0.000 0.264 459 M C 1.633 177.861 176.300 -0.121 0.000 1.067 459 M CA 1.447 56.679 55.300 -0.113 0.000 1.131 459 M CB -0.775 31.694 32.600 -0.218 0.000 1.368 459 M HN 0.387 nan 8.290 nan 0.000 0.416 460 Y N 0.964 121.246 120.300 -0.031 0.000 2.293 460 Y HA -0.176 4.374 4.550 0.000 0.000 0.291 460 Y C 1.965 177.850 175.900 -0.024 0.000 1.137 460 Y CA 1.675 59.755 58.100 -0.033 0.000 1.202 460 Y CB -0.513 37.922 38.460 -0.042 0.000 0.990 460 Y HN 0.418 nan 8.280 nan 0.000 0.537 461 N N -0.202 118.574 118.700 0.126 0.000 2.309 461 N HA -0.130 4.610 4.740 0.000 0.000 0.182 461 N C 1.666 177.204 175.510 0.047 0.000 1.018 461 N CA 0.535 53.627 53.050 0.070 0.000 0.876 461 N CB -0.104 38.412 38.487 0.048 0.000 0.972 461 N HN 0.290 nan 8.380 nan 0.000 0.434 462 L N -0.104 121.137 121.223 0.030 0.000 2.179 462 L HA 0.054 4.394 4.340 0.000 0.000 0.208 462 L C 1.993 178.878 176.870 0.026 0.000 1.096 462 L CA 0.664 55.515 54.840 0.018 0.000 0.779 462 L CB -0.070 41.985 42.059 -0.007 0.000 0.922 462 L HN 0.330 nan 8.230 nan 0.000 0.443 463 M N -0.192 119.424 119.600 0.026 0.000 2.077 463 M HA -0.245 4.235 4.480 0.000 0.000 0.261 463 M C 2.185 178.528 176.300 0.073 0.000 1.070 463 M CA 1.778 57.102 55.300 0.039 0.000 1.125 463 M CB -0.056 32.568 32.600 0.040 0.000 1.339 463 M HN 0.087 nan 8.290 nan 0.000 0.409 464 K N 0.189 120.636 120.400 0.079 0.000 2.044 464 K HA -0.254 4.066 4.320 0.000 0.000 0.210 464 K C 2.052 178.689 176.600 0.061 0.000 1.049 464 K CA 1.846 58.174 56.287 0.069 0.000 0.927 464 K CB -0.448 32.086 32.500 0.055 0.000 0.713 464 K HN 0.387 nan 8.250 nan 0.000 0.443 465 K N 1.671 122.104 120.400 0.054 0.000 2.009 465 K HA -0.243 4.077 4.320 0.000 0.000 0.210 465 K C 2.082 178.718 176.600 0.061 0.000 1.049 465 K CA 1.852 58.168 56.287 0.049 0.000 0.929 465 K CB -0.039 32.486 32.500 0.042 0.000 0.714 465 K HN 0.122 nan 8.250 nan 0.000 0.440 466 E N 0.368 120.612 120.200 0.073 0.000 2.077 466 E HA -0.157 4.193 4.350 0.000 0.000 0.193 466 E C 2.112 178.786 176.600 0.122 0.000 0.989 466 E CA 1.137 57.599 56.400 0.103 0.000 0.800 466 E CB 0.007 29.768 29.700 0.102 0.000 0.746 466 E HN 0.344 nan 8.360 nan 0.000 0.452 467 L N -0.048 121.244 121.223 0.115 0.000 2.109 467 L HA -0.103 4.237 4.340 0.000 0.000 0.207 467 L C 2.609 179.525 176.870 0.076 0.000 1.086 467 L CA 0.858 55.772 54.840 0.123 0.000 0.760 467 L CB -0.233 41.909 42.059 0.138 0.000 0.910 467 L HN 0.038 nan 8.230 nan 0.000 0.437 468 R N -0.013 120.522 120.500 0.059 0.000 2.115 468 R HA -0.128 4.212 4.340 0.000 0.000 0.226 468 R C 2.120 178.431 176.300 0.018 0.000 1.100 468 R CA 1.048 57.169 56.100 0.034 0.000 0.980 468 R CB -0.107 30.213 30.300 0.033 0.000 0.875 468 R HN 0.442 nan 8.270 nan 0.000 0.445 469 E N 0.009 120.229 120.200 0.033 0.000 2.077 469 E HA -0.148 4.202 4.350 0.000 0.000 0.193 469 E C 1.975 178.556 176.600 -0.031 0.000 0.989 469 E CA 1.349 57.760 56.400 0.019 0.000 0.800 469 E CB 0.098 29.840 29.700 0.070 0.000 0.746 469 E HN 0.093 nan 8.360 nan 0.000 0.452 470 V N 1.623 121.528 119.914 -0.016 0.000 2.358 470 V HA -0.255 3.865 4.120 0.000 0.000 0.246 470 V C 2.365 178.413 176.094 -0.077 0.000 1.047 470 V CA 1.769 64.011 62.300 -0.097 0.000 1.035 470 V CB -0.481 31.317 31.823 -0.041 0.000 0.658 470 V HN 0.204 nan 8.190 nan 0.000 0.452 471 K N 0.725 121.103 120.400 -0.036 0.000 2.032 471 K HA -0.263 4.057 4.320 0.000 0.000 0.209 471 K C 2.338 178.896 176.600 -0.069 0.000 1.048 471 K CA 1.941 58.207 56.287 -0.034 0.000 0.927 471 K CB -0.233 32.264 32.500 -0.007 0.000 0.712 471 K HN 0.353 nan 8.250 nan 0.000 0.441 472 K N 0.826 121.179 120.400 -0.078 0.000 2.152 472 K HA -0.209 4.112 4.320 0.000 0.000 0.206 472 K C 2.029 178.523 176.600 -0.176 0.000 1.048 472 K CA 1.631 57.860 56.287 -0.097 0.000 0.933 472 K CB 0.033 32.489 32.500 -0.073 0.000 0.721 472 K HN 0.082 nan 8.250 nan 0.000 0.447 473 K N -1.021 119.206 120.400 -0.289 0.000 2.202 473 K HA 0.004 4.324 4.320 0.000 0.000 0.201 473 K C 1.039 177.190 176.600 -0.748 0.000 1.051 473 K CA 0.694 56.641 56.287 -0.566 0.000 0.977 473 K CB 0.221 32.239 32.500 -0.802 0.000 0.792 473 K HN 0.018 nan 8.250 nan 0.000 0.469 474 F N 0.649 120.465 119.950 -0.224 0.000 2.682 474 F HA 0.398 4.925 4.527 0.000 0.000 0.308 474 F C 0.472 176.163 175.800 -0.182 0.000 1.093 474 F CA -0.692 57.167 58.000 -0.235 0.000 1.244 474 F CB 0.258 39.042 39.000 -0.359 0.000 1.052 474 F HN -0.104 nan 8.300 nan 0.000 0.573 475 A N 0.884 123.693 122.820 -0.019 0.000 2.498 475 A HA 0.472 4.792 4.320 0.000 0.000 0.239 475 A C 0.418 177.992 177.584 -0.018 0.000 1.068 475 A CA 0.460 52.484 52.037 -0.022 0.000 0.766 475 A CB -0.297 18.686 19.000 -0.028 0.000 1.003 475 A HN 0.265 nan 8.150 nan 0.000 0.497 476 T N 1.371 115.916 114.554 -0.014 0.000 2.933 476 T HA 0.673 5.023 4.350 0.000 0.000 0.305 476 T C -2.992 171.701 174.700 -0.012 0.000 1.092 476 T CA -1.360 60.733 62.100 -0.011 0.000 1.008 476 T CB 1.576 70.441 68.868 -0.006 0.000 1.102 476 T HN 0.578 nan 8.240 nan 0.000 0.469 477 P HA 0.200 nan 4.420 nan 0.000 0.268 477 P C -0.223 177.069 177.300 -0.015 0.000 1.205 477 P CA -0.544 62.550 63.100 -0.011 0.000 0.771 477 P CB 0.711 32.406 31.700 -0.008 0.000 0.858 478 R N 2.772 123.261 120.500 -0.019 0.000 2.543 478 R HA 0.380 4.720 4.340 0.000 0.000 0.277 478 R C -0.096 176.186 176.300 -0.029 0.000 1.074 478 R CA -0.428 55.654 56.100 -0.030 0.000 1.076 478 R CB -0.097 30.180 30.300 -0.038 0.000 0.993 478 R HN 0.337 nan 8.270 nan 0.000 0.459 479 L N 2.318 123.519 121.223 -0.037 0.000 2.387 479 L HA 0.465 4.805 4.340 0.000 0.000 0.266 479 L C -0.077 176.767 176.870 -0.043 0.000 1.059 479 L CA -0.966 53.859 54.840 -0.025 0.000 0.801 479 L CB 1.301 43.352 42.059 -0.012 0.000 1.223 479 L HN 1.197 nan 8.230 nan 0.000 0.456 480 S N 0.174 115.860 115.700 -0.023 0.000 3.547 480 S HA -0.150 4.320 4.470 0.000 0.000 0.832 480 S C -0.440 174.134 174.600 -0.044 0.000 1.254 480 S CA -0.019 58.163 58.200 -0.029 0.000 0.991 480 S CB -1.087 62.090 63.200 -0.038 0.000 0.544 480 S HN 0.787 nan 8.310 nan 0.000 0.369 481 S N 0.939 116.617 115.700 -0.037 0.000 2.851 481 S HA 0.912 5.383 4.470 0.000 0.000 0.313 481 S C -0.411 174.164 174.600 -0.043 0.000 1.163 481 S CA -0.832 57.345 58.200 -0.039 0.000 0.850 481 S CB 0.910 64.095 63.200 -0.026 0.000 1.245 481 S HN 0.811 nan 8.310 nan 0.000 0.558 482 L N 0.000 121.200 121.223 -0.039 0.000 2.949 482 L HA 0.000 4.340 4.340 0.000 0.000 0.249 482 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 482 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502