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_B 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 NKVAGIAEVR DESDRDGLRI XIELKKDANT 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 0.000 177.568 177.584 -0.027 0.000 1.274 29 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 29 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 30 L N 2.025 123.230 121.223 -0.029 0.000 2.346 30 L HA 0.548 4.889 4.340 0.001 0.000 0.274 30 L C -2.477 174.366 176.870 -0.045 0.000 1.007 30 L CA -2.219 52.603 54.840 -0.030 0.000 0.818 30 L CB 2.477 44.523 42.059 -0.021 0.000 1.284 30 L HN 0.351 nan 8.230 nan 0.000 0.424 31 P HA 0.208 nan 4.420 nan 0.000 0.280 31 P C -1.839 175.421 177.300 -0.067 0.000 1.272 31 P CA -0.515 62.545 63.100 -0.066 0.000 0.819 31 P CB 1.166 32.827 31.700 -0.065 0.000 1.122 32 D N -0.034 120.314 120.400 -0.088 0.000 2.228 32 D HA 0.148 4.789 4.640 0.001 0.000 0.247 32 D C 1.261 177.506 176.300 -0.091 0.000 0.995 32 D CA -0.791 53.155 54.000 -0.089 0.000 0.903 32 D CB 0.556 41.292 40.800 -0.107 0.000 1.205 32 D HN 0.168 nan 8.370 nan 0.000 0.459 33 I N -0.469 120.057 120.570 -0.073 0.000 2.300 33 I HA -0.290 3.881 4.170 0.001 0.000 0.252 33 I C 2.042 178.128 176.117 -0.051 0.000 1.119 33 I CA 1.191 62.458 61.300 -0.055 0.000 1.384 33 I CB -0.886 37.094 38.000 -0.032 0.000 1.062 33 I HN 0.251 nan 8.210 nan 0.000 0.426 34 R N 1.534 121.969 120.500 -0.108 0.000 2.094 34 R HA -0.095 4.246 4.340 0.001 0.000 0.214 34 R C 2.082 178.325 176.300 -0.095 0.000 1.174 34 R CA 1.638 57.648 56.100 -0.149 0.000 0.919 34 R CB -0.877 29.136 30.300 -0.479 0.000 0.795 34 R HN 0.578 nan 8.270 nan 0.000 0.465 35 D N -0.585 119.698 120.400 -0.194 0.000 2.312 35 D HA 0.007 4.648 4.640 0.001 0.000 0.211 35 D C 1.061 177.250 176.300 -0.184 0.000 0.964 35 D CA 0.997 54.899 54.000 -0.163 0.000 0.877 35 D CB -0.172 40.523 40.800 -0.176 0.000 0.924 35 D HN 0.574 nan 8.370 nan 0.000 0.515 36 G N -0.116 108.591 108.800 -0.155 0.000 2.155 36 G HA2 -0.268 3.693 3.960 0.001 0.000 0.257 36 G HA3 -0.268 3.693 3.960 0.001 0.000 0.257 36 G C -0.003 174.819 174.900 -0.130 0.000 0.983 36 G CA 0.491 45.508 45.100 -0.139 0.000 0.676 36 G HN 0.432 nan 8.290 nan 0.000 0.528 37 L N -0.382 120.758 121.223 -0.139 0.000 2.322 37 L HA 0.519 4.860 4.340 0.001 0.000 0.279 37 L C 0.763 177.561 176.870 -0.119 0.000 1.036 37 L CA -0.911 53.851 54.840 -0.129 0.000 0.807 37 L CB 1.430 43.404 42.059 -0.142 0.000 1.226 37 L HN -0.007 nan 8.230 nan 0.000 0.433 38 K N 2.554 122.887 120.400 -0.112 0.000 2.185 38 K HA 0.212 4.533 4.320 0.001 0.000 0.271 38 K C -1.614 174.906 176.600 -0.134 0.000 1.013 38 K CA -1.523 54.700 56.287 -0.107 0.000 0.943 38 K CB 1.250 33.692 32.500 -0.096 0.000 0.998 38 K HN 0.220 nan 8.250 nan 0.000 0.468 39 P HA -0.326 nan 4.420 nan 0.000 0.219 39 P C 1.317 178.483 177.300 -0.224 0.000 1.161 39 P CA 1.022 64.035 63.100 -0.146 0.000 0.909 39 P CB 0.150 31.794 31.700 -0.094 0.000 0.793 40 V N -0.555 119.168 119.914 -0.318 0.000 2.295 40 V HA -0.327 3.793 4.120 0.001 0.000 0.246 40 V C 2.211 178.135 176.094 -0.284 0.000 1.049 40 V CA 2.055 64.065 62.300 -0.484 0.000 1.024 40 V CB -1.086 30.398 31.823 -0.566 0.000 0.648 40 V HN 0.149 nan 8.190 nan 0.000 0.447 41 Q N -0.641 119.038 119.800 -0.201 0.000 2.181 41 Q HA -0.266 4.075 4.340 0.001 0.000 0.205 41 Q C 2.406 178.328 176.000 -0.131 0.000 0.980 41 Q CA 2.093 57.810 55.803 -0.143 0.000 0.862 41 Q CB -0.246 28.419 28.738 -0.122 0.000 0.905 41 Q HN 0.624 nan 8.270 nan 0.000 0.429 42 R N 0.434 120.840 120.500 -0.157 0.000 2.073 42 R HA -0.073 4.268 4.340 0.001 0.000 0.229 42 R C 2.168 178.370 176.300 -0.165 0.000 1.120 42 R CA 0.965 56.968 56.100 -0.161 0.000 0.967 42 R CB 0.189 30.372 30.300 -0.195 0.000 0.862 42 R HN 0.081 nan 8.270 nan 0.000 0.436 43 R N 0.472 120.851 120.500 -0.201 0.000 2.096 43 R HA -0.105 4.236 4.340 0.001 0.000 0.235 43 R C 2.296 178.523 176.300 -0.121 0.000 1.127 43 R CA 1.307 57.259 56.100 -0.248 0.000 0.968 43 R CB -0.745 29.445 30.300 -0.183 0.000 0.861 43 R HN 0.357 nan 8.270 nan 0.000 0.440 44 I N 1.217 121.743 120.570 -0.073 0.000 2.127 44 I HA -0.294 3.877 4.170 0.001 0.000 0.241 44 I C 2.495 178.615 176.117 0.004 0.000 1.075 44 I CA 1.397 62.690 61.300 -0.013 0.000 1.334 44 I CB -0.390 37.590 38.000 -0.033 0.000 1.040 44 I HN 0.039 nan 8.210 nan 0.000 0.405 45 L N -0.637 120.580 121.223 -0.010 0.000 2.017 45 L HA -0.267 4.074 4.340 0.001 0.000 0.208 45 L C 2.750 179.647 176.870 0.044 0.000 1.073 45 L CA 1.621 56.470 54.840 0.015 0.000 0.745 45 L CB -0.893 41.166 42.059 0.001 0.000 0.894 45 L HN 0.277 nan 8.230 nan 0.000 0.432 46 Y N 0.413 120.641 120.300 -0.119 0.000 2.181 46 Y HA -0.285 4.265 4.550 0.001 0.000 0.288 46 Y C 2.992 178.862 175.900 -0.051 0.000 1.146 46 Y CA 1.599 59.624 58.100 -0.125 0.000 1.164 46 Y CB -0.340 37.965 38.460 -0.258 0.000 0.982 46 Y HN 0.128 nan 8.280 nan 0.000 0.515 47 S N -0.058 115.589 115.700 -0.088 0.000 2.343 47 S HA -0.238 4.233 4.470 0.001 0.000 0.219 47 S C 2.134 176.732 174.600 -0.004 0.000 1.033 47 S CA 1.804 60.024 58.200 0.034 0.000 1.014 47 S CB -0.480 62.869 63.200 0.250 0.000 0.915 47 S HN 0.582 nan 8.310 nan 0.000 0.435 48 M N 0.998 120.611 119.600 0.022 0.000 2.267 48 M HA -0.116 4.365 4.480 0.001 0.000 0.263 48 M C 2.022 178.321 176.300 -0.001 0.000 1.063 48 M CA 1.410 56.726 55.300 0.026 0.000 1.090 48 M CB -0.675 31.952 32.600 0.045 0.000 1.392 48 M HN 0.440 nan 8.290 nan 0.000 0.422 49 N N 0.528 119.209 118.700 -0.032 0.000 2.251 49 N HA -0.102 4.638 4.740 0.001 0.000 0.181 49 N C 1.567 177.028 175.510 -0.081 0.000 1.019 49 N CA 1.019 54.048 53.050 -0.036 0.000 0.862 49 N CB 0.044 38.522 38.487 -0.014 0.000 0.992 49 N HN 0.168 nan 8.380 nan 0.000 0.429 50 K N 0.247 120.541 120.400 -0.177 0.000 2.063 50 K HA -0.109 4.212 4.320 0.001 0.000 0.208 50 K C 0.302 176.854 176.600 -0.080 0.000 1.048 50 K CA 1.498 57.675 56.287 -0.185 0.000 0.928 50 K CB 0.006 32.319 32.500 -0.311 0.000 0.713 50 K HN 0.196 nan 8.250 nan 0.000 0.442 51 D N 0.328 120.699 120.400 -0.048 0.000 2.352 51 D HA 0.003 4.644 4.640 0.001 0.000 0.232 51 D C -0.170 176.119 176.300 -0.018 0.000 1.055 51 D CA 0.415 54.404 54.000 -0.018 0.000 0.891 51 D CB 0.312 41.116 40.800 0.006 0.000 0.897 51 D HN 0.077 nan 8.370 nan 0.000 0.529 52 S N 0.418 116.101 115.700 -0.027 0.000 3.698 52 S HA -0.235 4.235 4.470 0.001 0.000 0.338 52 S C 0.261 174.843 174.600 -0.029 0.000 1.089 52 S CA 0.208 58.390 58.200 -0.030 0.000 0.991 52 S CB -1.579 61.600 63.200 -0.035 0.000 0.909 52 S HN 0.344 nan 8.310 nan 0.000 0.485 53 N N 2.486 121.179 118.700 -0.011 0.000 3.083 53 N HA 0.282 5.022 4.740 0.001 0.000 0.260 53 N C 0.204 175.717 175.510 0.005 0.000 1.163 53 N CA 0.461 53.510 53.050 -0.002 0.000 1.060 53 N CB 0.275 38.778 38.487 0.026 0.000 1.345 53 N HN 0.562 nan 8.380 nan 0.000 0.515 54 T N -1.438 113.097 114.554 -0.030 0.000 2.910 54 T HA 0.283 4.634 4.350 0.001 0.000 0.279 54 T C 1.581 176.256 174.700 -0.042 0.000 0.989 54 T CA -0.779 61.321 62.100 -0.000 0.000 0.968 54 T CB 0.196 69.014 68.868 -0.083 0.000 1.135 54 T HN 0.254 nan 8.240 nan 0.000 0.562 55 F N 0.682 120.600 119.950 -0.054 0.000 2.171 55 F HA -0.011 4.516 4.527 0.001 0.000 0.300 55 F C 1.985 177.729 175.800 -0.093 0.000 1.090 55 F CA 1.216 59.169 58.000 -0.079 0.000 1.293 55 F CB -0.856 38.132 39.000 -0.020 0.000 1.013 55 F HN 0.616 nan 8.300 nan 0.000 0.486 56 D N 0.971 120.921 120.400 -0.749 0.000 2.194 56 D HA -0.067 4.574 4.640 0.001 0.000 0.204 56 D C 0.291 176.426 176.300 -0.275 0.000 0.964 56 D CA 0.457 54.162 54.000 -0.492 0.000 0.846 56 D CB -0.257 40.161 40.800 -0.638 0.000 0.962 56 D HN 0.375 nan 8.370 nan 0.000 0.490 57 K N 0.877 121.121 120.400 -0.261 0.000 2.098 57 K HA 0.250 4.571 4.320 0.001 0.000 0.257 57 K C 0.170 176.683 176.600 -0.144 0.000 0.999 57 K CA -0.565 55.625 56.287 -0.162 0.000 0.924 57 K CB 1.625 34.044 32.500 -0.134 0.000 1.028 57 K HN -0.102 nan 8.250 nan 0.000 0.466 58 S N 1.082 116.732 115.700 -0.084 0.000 2.558 58 S HA -0.055 4.416 4.470 0.001 0.000 0.287 58 S C -0.429 174.169 174.600 -0.003 0.000 1.321 58 S CA -0.200 57.979 58.200 -0.035 0.000 1.048 58 S CB 0.082 63.290 63.200 0.014 0.000 0.844 58 S HN 0.278 nan 8.310 nan 0.000 0.512 59 Y N 2.765 123.059 120.300 -0.009 0.000 2.550 59 Y HA 0.252 4.803 4.550 0.001 0.000 0.343 59 Y C 1.412 177.324 175.900 0.020 0.000 1.245 59 Y CA 0.439 58.547 58.100 0.013 0.000 1.462 59 Y CB 0.513 38.977 38.460 0.006 0.000 1.340 59 Y HN 0.506 nan 8.280 nan 0.000 0.604 60 R N 1.463 122.099 120.500 0.227 0.000 2.740 60 R HA 0.298 4.639 4.340 0.001 0.000 0.282 60 R C -0.887 175.489 176.300 0.126 0.000 0.969 60 R CA -1.480 54.700 56.100 0.134 0.000 0.918 60 R CB 1.649 32.007 30.300 0.095 0.000 1.175 60 R HN 0.483 nan 8.270 nan 0.000 0.464 61 K N 0.760 121.208 120.400 0.079 0.000 2.419 61 K HA 0.003 4.324 4.320 0.001 0.000 0.282 61 K C 0.812 177.447 176.600 0.058 0.000 1.056 61 K CA 0.397 56.715 56.287 0.053 0.000 1.035 61 K CB 0.503 33.011 32.500 0.014 0.000 0.921 61 K HN 0.490 nan 8.250 nan 0.000 0.472 62 S N 2.439 118.185 115.700 0.078 0.000 2.402 62 S HA -0.281 4.189 4.470 0.001 0.000 0.233 62 S C 1.870 176.495 174.600 0.042 0.000 1.030 62 S CA 1.375 59.638 58.200 0.105 0.000 1.003 62 S CB -0.254 63.057 63.200 0.185 0.000 0.813 62 S HN 0.749 nan 8.310 nan 0.000 0.477 63 A N 1.856 124.660 122.820 -0.027 0.000 1.940 63 A HA -0.165 4.155 4.320 0.001 0.000 0.219 63 A C 2.117 179.694 177.584 -0.011 0.000 1.176 63 A CA 1.527 53.531 52.037 -0.055 0.000 0.631 63 A CB -0.395 18.548 19.000 -0.095 0.000 0.814 63 A HN 0.485 nan 8.150 nan 0.000 0.446 64 K N -0.333 120.071 120.400 0.006 0.000 2.062 64 K HA -0.041 4.280 4.320 0.001 0.000 0.205 64 K C 2.412 179.036 176.600 0.040 0.000 1.051 64 K CA 1.380 57.679 56.287 0.019 0.000 0.941 64 K CB -0.219 32.294 32.500 0.021 0.000 0.719 64 K HN 0.414 nan 8.250 nan 0.000 0.440 65 S N 1.020 116.756 115.700 0.060 0.000 2.348 65 S HA -0.113 4.358 4.470 0.001 0.000 0.221 65 S C 2.100 176.758 174.600 0.096 0.000 1.033 65 S CA 1.286 59.537 58.200 0.084 0.000 1.010 65 S CB -0.226 63.035 63.200 0.103 0.000 0.891 65 S HN 0.031 nan 8.310 nan 0.000 0.442 66 V N 1.618 121.591 119.914 0.098 0.000 2.720 66 V HA -0.094 4.027 4.120 0.001 0.000 0.256 66 V C 2.400 178.541 176.094 0.077 0.000 1.082 66 V CA 1.661 64.024 62.300 0.106 0.000 1.101 66 V CB -1.320 30.569 31.823 0.111 0.000 0.693 66 V HN 0.596 nan 8.190 nan 0.000 0.479 67 G N -0.372 108.460 108.800 0.053 0.000 2.430 67 G HA2 -0.146 3.815 3.960 0.001 0.000 0.216 67 G HA3 -0.146 3.815 3.960 0.001 0.000 0.216 67 G C 1.416 176.339 174.900 0.039 0.000 1.146 67 G CA 0.343 45.465 45.100 0.036 0.000 0.793 67 G HN 0.497 nan 8.290 nan 0.000 0.537 68 N N 0.308 119.039 118.700 0.051 0.000 2.368 68 N HA 0.089 4.830 4.740 0.001 0.000 0.176 68 N C 2.199 177.748 175.510 0.064 0.000 1.021 68 N CA 0.230 53.304 53.050 0.040 0.000 0.888 68 N CB 0.204 38.721 38.487 0.050 0.000 0.995 68 N HN 0.295 nan 8.380 nan 0.000 0.437 69 I N 0.751 121.406 120.570 0.142 0.000 2.252 69 I HA -0.179 3.992 4.170 0.001 0.000 0.245 69 I C 2.464 178.692 176.117 0.185 0.000 1.102 69 I CA 0.948 62.404 61.300 0.260 0.000 1.385 69 I CB -0.099 38.034 38.000 0.221 0.000 1.064 69 I HN 0.072 nan 8.210 nan 0.000 0.414 70 M N 0.498 120.157 119.600 0.100 0.000 2.200 70 M HA -0.053 4.427 4.480 0.001 0.000 0.265 70 M C 2.154 178.449 176.300 -0.009 0.000 1.066 70 M CA 1.829 57.152 55.300 0.038 0.000 1.127 70 M CB -0.267 32.361 32.600 0.046 0.000 1.379 70 M HN 0.270 nan 8.290 nan 0.000 0.420 71 G N 0.046 108.858 108.800 0.020 0.000 2.402 71 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 71 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 71 G C 1.010 175.959 174.900 0.081 0.000 1.162 71 G CA 1.230 46.361 45.100 0.052 0.000 0.777 71 G HN 0.533 nan 8.290 nan 0.000 0.539 72 N N -1.112 117.514 118.700 -0.124 0.000 2.387 72 N HA 0.222 4.963 4.740 0.001 0.000 0.176 72 N C 0.386 175.677 175.510 -0.364 0.000 1.022 72 N CA 0.341 53.176 53.050 -0.358 0.000 0.883 72 N CB 0.189 38.159 38.487 -0.862 0.000 1.019 72 N HN 0.401 nan 8.380 nan 0.000 0.435 73 F N -1.148 118.908 119.950 0.177 0.000 3.064 73 F HA 0.338 4.866 4.527 0.001 0.000 0.322 73 F C 0.281 175.886 175.800 -0.325 0.000 1.463 73 F CA -1.265 56.763 58.000 0.046 0.000 1.044 73 F CB -0.372 38.711 39.000 0.137 0.000 1.743 73 F HN -0.198 nan 8.300 nan 0.000 0.423 74 H N 3.917 122.974 119.070 -0.022 0.000 2.655 74 H HA -0.092 4.465 4.556 0.001 0.000 0.223 74 H C -1.854 173.392 175.328 -0.136 0.000 0.642 74 H CA -0.483 55.514 56.048 -0.084 0.000 1.452 74 H CB -0.019 29.739 29.762 -0.007 0.000 1.381 74 H HN 0.105 nan 8.280 nan 0.000 0.380 75 P HA -0.066 nan 4.420 nan 0.000 0.235 75 P C 0.163 177.383 177.300 -0.133 0.000 1.177 75 P CA 0.514 63.446 63.100 -0.281 0.000 0.785 75 P CB 0.302 31.779 31.700 -0.373 0.000 0.885 76 H N 1.624 120.472 119.070 -0.370 0.000 4.930 76 H HA 0.323 4.879 4.556 0.001 0.000 0.188 76 H C 1.406 176.685 175.328 -0.082 0.000 0.742 76 H CA 0.850 56.762 56.048 -0.226 0.000 1.264 76 H CB -1.783 27.801 29.762 -0.295 0.000 1.355 76 H HN 0.236 nan 8.280 nan 0.000 0.937 77 G N -0.072 108.753 108.800 0.041 0.000 2.716 77 G HA2 -0.256 3.704 3.960 0.001 0.000 0.686 77 G HA3 -0.256 3.704 3.960 0.001 0.000 0.686 77 G C 0.291 175.241 174.900 0.083 0.000 1.337 77 G CA -0.213 44.920 45.100 0.054 0.000 0.829 77 G HN 0.384 nan 8.290 nan 0.000 0.599 78 D N -0.132 120.311 120.400 0.072 0.000 2.117 78 D HA 0.070 4.711 4.640 0.001 0.000 0.198 78 D C 2.100 178.473 176.300 0.122 0.000 0.982 78 D CA 1.706 55.759 54.000 0.087 0.000 0.828 78 D CB 0.076 40.907 40.800 0.052 0.000 0.967 78 D HN 0.511 nan 8.370 nan 0.000 0.464 79 S N -0.793 114.971 115.700 0.108 0.000 4.139 79 S HA 0.260 4.731 4.470 0.001 0.000 0.215 79 S C 0.570 175.239 174.600 0.114 0.000 1.390 79 S CA 0.258 58.533 58.200 0.127 0.000 0.885 79 S CB -0.704 62.557 63.200 0.102 0.000 1.560 79 S HN 0.287 nan 8.310 nan 0.000 0.449 80 S N 2.223 118.000 115.700 0.127 0.000 2.126 80 S HA 0.158 4.629 4.470 0.001 0.000 0.242 80 S C 1.068 175.727 174.600 0.098 0.000 0.898 80 S CA -0.189 58.078 58.200 0.111 0.000 1.395 80 S CB -0.645 62.642 63.200 0.145 0.000 0.966 80 S HN 0.461 nan 8.310 nan 0.000 0.435 81 I N 0.677 121.327 120.570 0.134 0.000 2.385 81 I HA 0.154 4.325 4.170 0.001 0.000 0.244 81 I C 2.278 178.455 176.117 0.100 0.000 1.089 81 I CA 1.232 62.595 61.300 0.105 0.000 1.410 81 I CB -0.357 37.734 38.000 0.152 0.000 1.117 81 I HN 0.314 nan 8.210 nan 0.000 0.429 82 Y N 2.156 122.478 120.300 0.037 0.000 2.333 82 Y HA -0.258 4.293 4.550 0.001 0.000 0.290 82 Y C 1.759 177.672 175.900 0.022 0.000 1.144 82 Y CA 1.484 59.605 58.100 0.033 0.000 1.228 82 Y CB -0.443 38.043 38.460 0.043 0.000 0.985 82 Y HN 0.232 nan 8.280 nan 0.000 0.542 83 D N -0.267 120.114 120.400 -0.031 0.000 2.144 83 D HA -0.140 4.500 4.640 0.001 0.000 0.200 83 D C 2.236 178.450 176.300 -0.145 0.000 0.978 83 D CA 1.519 55.464 54.000 -0.093 0.000 0.833 83 D CB -0.198 40.598 40.800 -0.007 0.000 0.961 83 D HN 0.428 nan 8.370 nan 0.000 0.470 84 A N 0.007 122.761 122.820 -0.111 0.000 1.929 84 A HA -0.073 4.248 4.320 0.001 0.000 0.216 84 A C 2.091 179.591 177.584 -0.140 0.000 1.176 84 A CA 0.784 52.750 52.037 -0.118 0.000 0.628 84 A CB -0.408 18.528 19.000 -0.106 0.000 0.816 84 A HN 0.120 nan 8.150 nan 0.000 0.444 85 M N -1.070 118.440 119.600 -0.150 0.000 2.159 85 M HA -0.111 4.370 4.480 0.001 0.000 0.263 85 M C 2.120 178.298 176.300 -0.203 0.000 1.063 85 M CA 1.300 56.516 55.300 -0.140 0.000 1.110 85 M CB -0.230 32.314 32.600 -0.093 0.000 1.374 85 M HN 0.316 nan 8.290 nan 0.000 0.411 86 V N -0.066 119.645 119.914 -0.338 0.000 2.591 86 V HA -0.203 3.917 4.120 0.001 0.000 0.249 86 V C 2.335 178.288 176.094 -0.235 0.000 1.053 86 V CA 1.618 63.729 62.300 -0.314 0.000 1.068 86 V CB -0.484 31.078 31.823 -0.435 0.000 0.689 86 V HN 0.433 nan 8.190 nan 0.000 0.462 87 R N -0.644 119.719 120.500 -0.227 0.000 2.073 87 R HA -0.078 4.263 4.340 0.001 0.000 0.229 87 R C 2.165 178.335 176.300 -0.216 0.000 1.120 87 R CA 1.813 57.767 56.100 -0.243 0.000 0.967 87 R CB -0.227 29.957 30.300 -0.194 0.000 0.862 87 R HN 0.455 nan 8.270 nan 0.000 0.436 88 M N 0.300 119.809 119.600 -0.152 0.000 2.476 88 M HA -0.061 4.420 4.480 0.001 0.000 0.262 88 M C 1.474 177.721 176.300 -0.087 0.000 1.079 88 M CA 1.279 56.516 55.300 -0.105 0.000 1.104 88 M CB 0.331 32.886 32.600 -0.074 0.000 1.409 88 M HN 0.128 nan 8.290 nan 0.000 0.467 89 S N -1.063 114.577 115.700 -0.100 0.000 2.582 89 S HA 0.207 4.678 4.470 0.001 0.000 0.234 89 S C 0.182 174.743 174.600 -0.066 0.000 0.961 89 S CA -0.604 57.568 58.200 -0.047 0.000 0.953 89 S CB -0.030 63.164 63.200 -0.011 0.000 0.800 89 S HN 0.400 nan 8.310 nan 0.000 0.471 90 Q N 2.237 121.927 119.800 -0.184 0.000 2.341 90 Q HA 0.350 4.690 4.340 0.001 0.000 0.268 90 Q C 0.329 176.177 176.000 -0.252 0.000 1.013 90 Q CA -0.673 54.928 55.803 -0.336 0.000 0.798 90 Q CB 1.343 29.538 28.738 -0.904 0.000 1.253 90 Q HN 0.445 nan 8.270 nan 0.000 0.457 91 N N 2.814 121.506 118.700 -0.013 0.000 2.459 91 N HA -0.125 4.616 4.740 0.001 0.000 0.181 91 N C 0.776 176.367 175.510 0.135 0.000 1.046 91 N CA 0.753 53.845 53.050 0.070 0.000 0.904 91 N CB 0.103 38.667 38.487 0.129 0.000 0.964 91 N HN 0.763 nan 8.380 nan 0.000 0.444 92 W N 0.095 121.425 121.300 0.050 0.000 3.256 92 W HA 0.427 5.088 4.660 0.001 0.000 0.269 92 W C 0.766 177.361 176.519 0.127 0.000 1.310 92 W CA -0.418 56.969 57.345 0.071 0.000 1.673 92 W CB -0.256 29.229 29.460 0.042 0.000 1.115 92 W HN -0.037 nan 8.180 nan 0.000 0.686 93 K N 0.996 121.298 120.400 -0.163 0.000 2.325 93 K HA 0.155 4.476 4.320 0.001 0.000 0.203 93 K C -0.080 176.550 176.600 0.050 0.000 1.128 93 K CA 0.743 56.967 56.287 -0.106 0.000 0.931 93 K CB 0.048 32.287 32.500 -0.436 0.000 1.125 93 K HN -0.084 nan 8.250 nan 0.000 0.487 94 N N 0.146 118.821 118.700 -0.043 0.000 2.417 94 N HA 0.204 4.944 4.740 0.001 0.000 0.300 94 N C 0.216 175.722 175.510 -0.008 0.000 1.102 94 N CA -0.575 52.464 53.050 -0.017 0.000 0.886 94 N CB 1.509 39.974 38.487 -0.037 0.000 1.203 94 N HN -0.106 nan 8.380 nan 0.000 0.496 95 R N 0.726 121.218 120.500 -0.015 0.000 2.066 95 R HA 0.019 4.360 4.340 0.001 0.000 0.232 95 R C -0.460 175.827 176.300 -0.022 0.000 1.131 95 R CA 1.411 57.499 56.100 -0.020 0.000 0.955 95 R CB 0.095 30.373 30.300 -0.036 0.000 0.851 95 R HN 0.649 nan 8.270 nan 0.000 0.432 96 E N 1.458 121.642 120.200 -0.028 0.000 2.186 96 E HA 0.181 4.531 4.350 0.001 0.000 0.255 96 E C -0.189 176.387 176.600 -0.040 0.000 0.881 96 E CA -0.502 55.855 56.400 -0.072 0.000 0.752 96 E CB 1.330 30.919 29.700 -0.185 0.000 1.176 96 E HN 0.251 nan 8.360 nan 0.000 0.421 97 I N -0.307 120.241 120.570 -0.037 0.000 2.932 97 I HA -0.085 4.086 4.170 0.001 0.000 0.295 97 I C 0.904 177.009 176.117 -0.020 0.000 1.227 97 I CA 0.182 61.467 61.300 -0.024 0.000 1.429 97 I CB 0.385 38.380 38.000 -0.008 0.000 1.339 97 I HN 0.442 nan 8.210 nan 0.000 0.589 98 L N 4.542 125.761 121.223 -0.007 0.000 2.672 98 L HA 0.344 4.684 4.340 0.001 0.000 0.236 98 L C 0.119 176.997 176.870 0.013 0.000 1.092 98 L CA 0.141 54.985 54.840 0.007 0.000 0.887 98 L CB 0.475 42.541 42.059 0.011 0.000 1.168 98 L HN 0.481 nan 8.230 nan 0.000 0.502 99 V N -0.187 119.736 119.914 0.014 0.000 2.735 99 V HA 0.317 4.438 4.120 0.001 0.000 0.310 99 V C -0.781 175.354 176.094 0.068 0.000 1.061 99 V CA -0.663 61.662 62.300 0.041 0.000 0.913 99 V CB 2.591 34.430 31.823 0.026 0.000 1.005 99 V HN 0.049 nan 8.190 nan 0.000 0.428 100 E N 3.086 123.357 120.200 0.119 0.000 2.155 100 E HA 0.549 4.899 4.350 0.001 0.000 0.264 100 E C -1.051 175.736 176.600 0.310 0.000 0.886 100 E CA -0.347 56.163 56.400 0.184 0.000 0.752 100 E CB 1.726 31.523 29.700 0.162 0.000 1.133 100 E HN 0.598 nan 8.360 nan 0.000 0.414 101 M N 3.035 122.792 119.600 0.262 0.000 2.294 101 M HA 0.284 4.764 4.480 0.001 0.000 0.335 101 M C -1.296 175.122 176.300 0.197 0.000 1.079 101 M CA -0.782 54.664 55.300 0.243 0.000 0.982 101 M CB 1.161 33.849 32.600 0.146 0.000 1.651 101 M HN 0.530 nan 8.290 nan 0.000 0.437 102 H N 3.073 122.100 119.070 -0.071 0.000 2.541 102 H HA 0.733 5.290 4.556 0.001 0.000 0.316 102 H C -0.117 175.151 175.328 -0.100 0.000 1.043 102 H CA 1.069 56.982 56.048 -0.225 0.000 1.232 102 H CB 0.816 30.127 29.762 -0.752 0.000 1.406 102 H HN 0.847 nan 8.280 nan 0.000 0.469 103 G N 3.551 112.187 108.800 -0.273 0.000 2.298 103 G HA2 -0.189 3.772 3.960 0.001 0.000 0.309 103 G HA3 -0.189 3.772 3.960 0.001 0.000 0.309 103 G C -1.066 173.808 174.900 -0.042 0.000 1.279 103 G CA -0.759 44.257 45.100 -0.141 0.000 1.042 103 G HN 0.748 nan 8.290 nan 0.000 0.480 104 N N 1.633 120.344 118.700 0.019 0.000 2.402 104 N HA 0.157 4.898 4.740 0.001 0.000 0.252 104 N C 0.966 176.534 175.510 0.097 0.000 1.118 104 N CA 0.270 53.349 53.050 0.047 0.000 0.945 104 N CB 0.030 38.540 38.487 0.039 0.000 1.147 104 N HN 0.616 nan 8.380 nan 0.000 0.495 105 N N 3.185 121.945 118.700 0.100 0.000 2.227 105 N HA 0.133 4.874 4.740 0.001 0.000 0.196 105 N C 0.576 176.191 175.510 0.175 0.000 1.142 105 N CA -0.187 52.931 53.050 0.113 0.000 0.887 105 N CB 1.191 39.737 38.487 0.099 0.000 1.022 105 N HN 0.574 nan 8.380 nan 0.000 0.500 106 G N 0.379 109.289 108.800 0.184 0.000 2.515 106 G HA2 -0.019 3.941 3.960 0.001 0.000 0.686 106 G HA3 -0.019 3.941 3.960 0.001 0.000 0.686 106 G C -1.500 173.515 174.900 0.192 0.000 1.274 106 G CA -0.241 45.000 45.100 0.234 0.000 0.874 106 G HN 0.291 nan 8.290 nan 0.000 0.631 107 S N -0.757 114.916 115.700 -0.045 0.000 2.766 107 S HA 0.657 5.127 4.470 0.001 0.000 0.307 107 S C 1.733 175.771 174.600 -0.937 0.000 1.121 107 S CA 0.235 58.248 58.200 -0.311 0.000 0.980 107 S CB 1.563 64.635 63.200 -0.212 0.000 1.159 107 S HN 0.963 nan 8.310 nan 0.000 0.546 108 M N 1.194 120.252 119.600 -0.903 0.000 2.435 108 M HA -0.083 4.398 4.480 0.001 0.000 0.262 108 M C -0.415 175.443 176.300 -0.737 0.000 1.065 108 M CA 1.396 56.094 55.300 -1.004 0.000 1.076 108 M CB -0.483 31.830 32.600 -0.478 0.000 1.403 108 M HN 0.601 nan 8.290 nan 0.000 0.454 109 D N -1.337 118.745 120.400 -0.529 0.000 2.511 109 D HA 0.241 4.882 4.640 0.001 0.000 0.276 109 D C 0.937 177.063 176.300 -0.289 0.000 1.220 109 D CA 0.141 53.954 54.000 -0.311 0.000 1.077 109 D CB 0.275 40.958 40.800 -0.196 0.000 1.126 109 D HN 0.157 nan 8.370 nan 0.000 0.583 110 G N -0.627 108.091 108.800 -0.135 0.000 3.332 110 G HA2 0.028 3.989 3.960 0.001 0.000 0.242 110 G HA3 0.028 3.989 3.960 0.001 0.000 0.242 110 G C -0.417 174.475 174.900 -0.014 0.000 1.276 110 G CA -0.128 44.944 45.100 -0.046 0.000 0.988 110 G HN 0.256 nan 8.290 nan 0.000 0.517 111 D N 1.621 121.991 120.400 -0.050 0.000 2.425 111 D HA 0.249 4.890 4.640 0.001 0.000 0.247 111 D C -1.620 174.718 176.300 0.064 0.000 1.147 111 D CA -0.439 53.556 54.000 -0.009 0.000 0.879 111 D CB 1.587 42.359 40.800 -0.047 0.000 1.179 111 D HN 0.159 nan 8.370 nan 0.000 0.456 112 P HA 0.287 nan 4.420 nan 0.000 0.279 112 P C -2.755 174.598 177.300 0.088 0.000 1.252 112 P CA -1.472 61.675 63.100 0.079 0.000 0.811 112 P CB 0.931 32.664 31.700 0.056 0.000 1.035 113 P HA 0.305 nan 4.420 nan 0.000 0.281 113 P C -0.591 176.797 177.300 0.147 0.000 1.264 113 P CA -0.417 62.762 63.100 0.132 0.000 0.824 113 P CB 1.052 32.834 31.700 0.137 0.000 1.092 114 A N 0.953 123.870 122.820 0.161 0.000 2.250 114 A HA 0.625 4.946 4.320 0.001 0.000 0.283 114 A C 0.427 178.153 177.584 0.236 0.000 1.206 114 A CA -0.222 51.895 52.037 0.133 0.000 0.840 114 A CB -0.517 18.532 19.000 0.082 0.000 1.220 114 A HN 0.646 nan 8.150 nan 0.000 0.505 115 A N -0.583 122.378 122.820 0.234 0.000 2.272 115 A HA 0.466 4.786 4.320 0.001 0.000 0.275 115 A C 1.321 178.817 177.584 -0.146 0.000 1.096 115 A CA 0.172 52.274 52.037 0.110 0.000 0.822 115 A CB -0.136 18.988 19.000 0.206 0.000 1.088 115 A HN 1.124 nan 8.150 nan 0.000 0.495 116 M N -0.232 118.980 119.600 -0.647 0.000 2.346 116 M HA -0.085 4.396 4.480 0.001 0.000 0.263 116 M C 1.683 177.782 176.300 -0.334 0.000 1.064 116 M CA 2.117 56.972 55.300 -0.742 0.000 1.083 116 M CB -0.513 31.612 32.600 -0.791 0.000 1.399 116 M HN 0.746 nan 8.290 nan 0.000 0.435 117 R N 0.102 120.384 120.500 -0.363 0.000 2.276 117 R HA -0.040 4.300 4.340 0.001 0.000 0.203 117 R C 0.484 176.430 176.300 -0.590 0.000 1.017 117 R CA 0.859 56.661 56.100 -0.497 0.000 1.010 117 R CB 0.083 29.978 30.300 -0.674 0.000 0.900 117 R HN 0.502 nan 8.270 nan 0.000 0.469 118 Y N -0.709 119.558 120.300 -0.056 0.000 2.467 118 Y HA 0.206 4.757 4.550 0.001 0.000 0.250 118 Y C 0.326 176.231 175.900 0.008 0.000 1.155 118 Y CA -0.140 57.949 58.100 -0.018 0.000 1.249 118 Y CB 0.895 39.348 38.460 -0.012 0.000 1.146 118 Y HN -0.041 nan 8.280 nan 0.000 0.524 119 T N -1.219 113.406 114.554 0.117 0.000 2.916 119 T HA 0.600 4.950 4.350 0.001 0.000 0.292 119 T C -0.814 173.949 174.700 0.106 0.000 1.055 119 T CA -1.006 61.173 62.100 0.131 0.000 1.009 119 T CB 2.722 71.719 68.868 0.215 0.000 1.118 119 T HN 0.096 nan 8.240 nan 0.000 0.497 120 E N 0.603 120.863 120.200 0.099 0.000 2.234 120 E HA 0.690 5.041 4.350 0.001 0.000 0.266 120 E C -1.308 175.402 176.600 0.184 0.000 0.877 120 E CA -1.262 55.202 56.400 0.108 0.000 0.758 120 E CB 1.991 31.722 29.700 0.051 0.000 1.170 120 E HN 0.971 nan 8.360 nan 0.000 0.415 121 A N 2.955 125.946 122.820 0.284 0.000 2.566 121 A HA 0.891 5.212 4.320 0.001 0.000 0.292 121 A C -0.635 177.135 177.584 0.310 0.000 1.112 121 A CA -0.863 51.397 52.037 0.371 0.000 0.707 121 A CB 1.719 20.867 19.000 0.246 0.000 1.302 121 A HN 0.824 nan 8.150 nan 0.000 0.409 122 R N -0.246 120.395 120.500 0.235 0.000 2.781 122 R HA 0.772 5.113 4.340 0.001 0.000 0.268 122 R C -1.498 174.856 176.300 0.090 0.000 1.047 122 R CA -0.931 55.226 56.100 0.095 0.000 0.925 122 R CB 0.530 30.798 30.300 -0.054 0.000 1.246 122 R HN 0.495 nan 8.270 nan 0.000 0.456 123 L N 1.234 122.506 121.223 0.081 0.000 2.439 123 L HA 0.383 4.723 4.340 0.001 0.000 0.259 123 L C 0.697 177.627 176.870 0.100 0.000 1.129 123 L CA -0.778 54.116 54.840 0.090 0.000 0.803 123 L CB 1.483 43.604 42.059 0.103 0.000 1.161 123 L HN 0.902 nan 8.230 nan 0.000 0.462 124 S N -0.887 114.844 115.700 0.052 0.000 2.681 124 S HA 0.119 4.590 4.470 0.001 0.000 0.270 124 S C 0.754 175.285 174.600 -0.116 0.000 1.209 124 S CA -0.479 57.720 58.200 -0.002 0.000 0.988 124 S CB 1.431 64.606 63.200 -0.042 0.000 1.006 124 S HN 0.729 nan 8.310 nan 0.000 0.558 125 E N 0.024 120.043 120.200 -0.303 0.000 2.051 125 E HA -0.129 4.221 4.350 0.001 0.000 0.192 125 E C 1.758 178.086 176.600 -0.454 0.000 0.991 125 E CA 1.147 57.071 56.400 -0.792 0.000 0.799 125 E CB -0.218 29.140 29.700 -0.570 0.000 0.748 125 E HN 0.739 nan 8.360 nan 0.000 0.449 126 I N 0.231 120.510 120.570 -0.483 0.000 2.493 126 I HA -0.196 3.975 4.170 0.001 0.000 0.254 126 I C 2.106 178.110 176.117 -0.187 0.000 1.160 126 I CA 1.014 61.860 61.300 -0.757 0.000 1.445 126 I CB -0.084 37.194 38.000 -1.203 0.000 1.086 126 I HN 0.224 nan 8.210 nan 0.000 0.433 127 A N 0.394 123.171 122.820 -0.071 0.000 2.015 127 A HA -0.099 4.221 4.320 0.001 0.000 0.219 127 A C 2.287 179.924 177.584 0.088 0.000 1.163 127 A CA 1.424 53.500 52.037 0.065 0.000 0.646 127 A CB -1.299 17.724 19.000 0.039 0.000 0.806 127 A HN 0.505 nan 8.150 nan 0.000 0.448 128 G N -2.207 106.627 108.800 0.057 0.000 2.509 128 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 128 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 128 G C 1.302 176.186 174.900 -0.027 0.000 1.124 128 G CA 0.951 46.085 45.100 0.057 0.000 0.776 128 G HN 0.588 nan 8.290 nan 0.000 0.547 129 Y N -0.094 120.231 120.300 0.041 0.000 2.475 129 Y HA 0.246 4.796 4.550 0.001 0.000 0.289 129 Y C 2.558 178.535 175.900 0.128 0.000 1.121 129 Y CA 0.314 58.474 58.100 0.100 0.000 1.257 129 Y CB 0.169 38.684 38.460 0.092 0.000 1.026 129 Y HN 0.085 nan 8.280 nan 0.000 0.555 130 L N -0.982 120.372 121.223 0.218 0.000 2.179 130 L HA -0.155 4.186 4.340 0.001 0.000 0.208 130 L C 1.516 178.411 176.870 0.042 0.000 1.096 130 L CA 1.042 55.934 54.840 0.086 0.000 0.779 130 L CB -0.248 41.814 42.059 0.005 0.000 0.922 130 L HN 0.248 nan 8.230 nan 0.000 0.443 131 L N -1.293 119.955 121.223 0.042 0.000 2.477 131 L HA 0.046 4.387 4.340 0.001 0.000 0.220 131 L C 1.287 178.161 176.870 0.007 0.000 1.106 131 L CA 0.033 54.890 54.840 0.029 0.000 0.851 131 L CB -0.147 41.941 42.059 0.048 0.000 0.994 131 L HN 0.196 nan 8.230 nan 0.000 0.462 132 Q N 1.657 121.441 119.800 -0.026 0.000 2.263 132 Q HA -0.121 4.220 4.340 0.001 0.000 0.289 132 Q C -0.382 175.594 176.000 -0.040 0.000 1.061 132 Q CA 0.687 56.447 55.803 -0.072 0.000 0.927 132 Q CB 0.265 28.897 28.738 -0.177 0.000 1.154 132 Q HN 0.282 nan 8.270 nan 0.000 0.378 133 D N 2.714 123.086 120.400 -0.047 0.000 3.082 133 D HA -0.228 4.413 4.640 0.001 0.000 0.216 133 D C 0.402 176.663 176.300 -0.066 0.000 1.114 133 D CA 0.730 54.693 54.000 -0.061 0.000 0.886 133 D CB -1.387 39.379 40.800 -0.057 0.000 1.096 133 D HN 0.640 nan 8.370 nan 0.000 0.431 134 I N 1.014 121.570 120.570 -0.024 0.000 2.353 134 I HA -0.206 3.965 4.170 0.001 0.000 0.248 134 I C 2.018 178.153 176.117 0.031 0.000 1.119 134 I CA 1.751 63.075 61.300 0.041 0.000 1.417 134 I CB 0.204 38.277 38.000 0.122 0.000 1.078 134 I HN -0.021 nan 8.210 nan 0.000 0.421 135 E N 0.291 120.454 120.200 -0.062 0.000 2.268 135 E HA -0.139 4.212 4.350 0.001 0.000 0.195 135 E C 1.487 177.794 176.600 -0.489 0.000 0.995 135 E CA 0.700 56.997 56.400 -0.171 0.000 0.836 135 E CB -0.459 29.166 29.700 -0.126 0.000 0.763 135 E HN 0.274 nan 8.360 nan 0.000 0.491 136 K N 1.202 121.274 120.400 -0.546 0.000 2.589 136 K HA 0.019 4.339 4.320 0.001 0.000 0.192 136 K C -0.300 175.849 176.600 -0.752 0.000 1.029 136 K CA 0.135 55.833 56.287 -0.983 0.000 1.031 136 K CB -0.156 32.082 32.500 -0.437 0.000 0.821 136 K HN 0.148 nan 8.250 nan 0.000 0.502 137 K N 0.662 120.819 120.400 -0.406 0.000 3.974 137 K HA -0.173 4.148 4.320 0.001 0.000 0.280 137 K C 0.664 177.240 176.600 -0.041 0.000 0.949 137 K CA 0.872 57.088 56.287 -0.118 0.000 0.817 137 K CB -1.796 30.685 32.500 -0.031 0.000 1.535 137 K HN 0.473 nan 8.250 nan 0.000 0.444 138 T N -3.743 110.796 114.554 -0.025 0.000 3.071 138 T HA 0.140 4.491 4.350 0.001 0.000 0.239 138 T C 1.137 175.818 174.700 -0.033 0.000 0.997 138 T CA 0.546 62.618 62.100 -0.047 0.000 1.134 138 T CB 0.046 68.860 68.868 -0.089 0.000 0.928 138 T HN 0.247 nan 8.240 nan 0.000 0.453 139 V N 0.896 120.800 119.914 -0.016 0.000 2.834 139 V HA 0.699 4.819 4.120 0.001 0.000 0.313 139 V C -2.825 173.237 176.094 -0.055 0.000 1.060 139 V CA -2.775 59.490 62.300 -0.059 0.000 0.989 139 V CB 1.060 32.788 31.823 -0.158 0.000 1.041 139 V HN 0.165 nan 8.190 nan 0.000 0.459 140 P HA 0.383 nan 4.420 nan 0.000 0.281 140 P C -1.271 175.933 177.300 -0.160 0.000 1.252 140 P CA -0.020 63.061 63.100 -0.032 0.000 0.778 140 P CB 0.542 32.227 31.700 -0.025 0.000 0.895 141 F N 1.837 121.706 119.950 -0.134 0.000 2.410 141 F HA 0.511 5.039 4.527 0.001 0.000 0.349 141 F C 0.967 176.663 175.800 -0.172 0.000 1.117 141 F CA -0.232 57.654 58.000 -0.190 0.000 1.104 141 F CB 1.369 40.230 39.000 -0.231 0.000 1.122 141 F HN 0.338 nan 8.300 nan 0.000 0.483 142 A N 3.724 126.532 122.820 -0.019 0.000 2.294 142 A HA 0.459 4.779 4.320 0.001 0.000 0.330 142 A C -1.111 176.504 177.584 0.052 0.000 1.133 142 A CA -0.606 51.452 52.037 0.035 0.000 0.836 142 A CB 0.696 nan 19.000 nan 0.000 1.190 142 A HN 0.766 nan 8.150 nan 0.000 0.492 143 W N 1.851 123.218 121.300 0.113 0.000 2.238 143 W HA 0.120 4.780 4.660 0.001 0.000 0.321 143 W C 0.469 177.080 176.519 0.154 0.000 1.293 143 W CA -0.185 57.235 57.345 0.125 0.000 1.204 143 W CB 0.608 30.119 29.460 0.085 0.000 1.167 143 W HN 0.856 nan 8.180 nan 0.000 0.553 144 N N 2.438 121.417 118.700 0.464 0.000 2.239 144 N HA -0.197 4.543 4.740 0.001 0.000 0.225 144 N C 1.087 176.824 175.510 0.378 0.000 1.283 144 N CA 0.229 53.545 53.050 0.445 0.000 0.868 144 N CB 0.171 38.902 38.487 0.406 0.000 1.098 144 N HN 0.303 nan 8.380 nan 0.000 0.436 145 F N 0.585 120.670 119.950 0.225 0.000 2.161 145 F HA -0.055 4.472 4.527 0.001 0.000 0.300 145 F C 1.314 177.182 175.800 0.112 0.000 1.089 145 F CA 1.413 59.510 58.000 0.161 0.000 1.282 145 F CB -0.409 38.685 39.000 0.157 0.000 1.010 145 F HN 0.506 nan 8.300 nan 0.000 0.485 146 D N -1.292 118.618 120.400 -0.816 0.000 2.462 146 D HA 0.014 4.655 4.640 0.001 0.000 0.221 146 D C -0.270 175.870 176.300 -0.266 0.000 1.173 146 D CA 0.094 53.683 54.000 -0.686 0.000 0.831 146 D CB -0.979 39.189 40.800 -1.054 0.000 1.001 146 D HN 0.369 nan 8.370 nan 0.000 0.499 147 D N 0.700 121.061 120.400 -0.066 0.000 2.697 147 D HA -0.158 4.482 4.640 0.001 0.000 0.238 147 D C 0.698 177.075 176.300 0.128 0.000 1.152 147 D CA 1.315 55.363 54.000 0.079 0.000 0.666 147 D CB -1.120 39.609 40.800 -0.117 0.000 1.037 147 D HN 0.593 nan 8.370 nan 0.000 0.423 148 T N -3.884 110.775 114.554 0.176 0.000 3.182 148 T HA 0.052 4.402 4.350 0.001 0.000 0.244 148 T C 0.944 175.777 174.700 0.222 0.000 0.981 148 T CA -0.262 61.926 62.100 0.148 0.000 1.182 148 T CB 1.089 69.979 68.868 0.036 0.000 1.043 148 T HN 0.044 nan 8.240 nan 0.000 0.424 149 E N 1.271 121.604 120.200 0.220 0.000 2.961 149 E HA 0.584 4.935 4.350 0.001 0.000 0.254 149 E C -0.642 176.057 176.600 0.165 0.000 1.192 149 E CA -0.729 55.801 56.400 0.217 0.000 1.069 149 E CB 0.725 30.595 29.700 0.284 0.000 1.338 149 E HN 0.145 nan 8.360 nan 0.000 0.596 150 K N 1.061 121.561 120.400 0.167 0.000 2.482 150 K HA 0.305 4.625 4.320 0.001 0.000 0.251 150 K C -0.813 175.976 176.600 0.316 0.000 0.936 150 K CA -0.407 55.900 56.287 0.034 0.000 0.791 150 K CB 2.148 34.526 32.500 -0.204 0.000 1.213 150 K HN 0.583 nan 8.250 nan 0.000 0.428 151 E N 2.341 122.638 120.200 0.162 0.000 2.288 151 E HA 0.518 4.869 4.350 0.001 0.000 0.268 151 E C -2.693 173.582 176.600 -0.540 0.000 0.885 151 E CA -2.267 53.990 56.400 -0.238 0.000 0.767 151 E CB 2.261 31.864 29.700 -0.163 0.000 1.220 151 E HN 0.090 nan 8.360 nan 0.000 0.427 152 P HA 0.045 nan 4.420 nan 0.000 0.276 152 P C 0.032 176.983 177.300 -0.582 0.000 1.230 152 P CA -0.275 62.175 63.100 -1.083 0.000 0.776 152 P CB 1.549 32.547 31.700 -1.171 0.000 0.888 153 T N 0.960 115.251 114.554 -0.438 0.000 2.942 153 T HA 0.062 4.412 4.350 0.001 0.000 0.265 153 T C 0.941 175.486 174.700 -0.259 0.000 1.062 153 T CA 0.965 62.905 62.100 -0.266 0.000 1.139 153 T CB -0.115 68.643 68.868 -0.183 0.000 0.883 153 T HN 0.437 nan 8.240 nan 0.000 0.468 154 V N -0.655 119.086 119.914 -0.288 0.000 3.114 154 V HA 0.593 4.714 4.120 0.001 0.000 0.308 154 V C -0.934 175.027 176.094 -0.220 0.000 1.168 154 V CA -1.492 60.662 62.300 -0.244 0.000 1.015 154 V CB 2.226 33.898 31.823 -0.252 0.000 1.050 154 V HN 0.055 nan 8.190 nan 0.000 0.433 155 L N 3.100 124.230 121.223 -0.154 0.000 2.325 155 L HA 0.471 4.812 4.340 0.001 0.000 0.279 155 L C -1.176 175.722 176.870 0.047 0.000 1.054 155 L CA -1.842 52.941 54.840 -0.095 0.000 0.804 155 L CB 2.582 44.586 42.059 -0.093 0.000 1.200 155 L HN 0.481 nan 8.230 nan 0.000 0.436 156 P HA -0.250 nan 4.420 nan 0.000 0.217 156 P C 0.359 177.710 177.300 0.084 0.000 1.148 156 P CA 1.143 64.259 63.100 0.028 0.000 0.834 156 P CB 0.048 31.725 31.700 -0.038 0.000 0.783 157 A N -0.614 122.261 122.820 0.092 0.000 1.597 157 A HA -0.033 4.288 4.320 0.001 0.000 0.206 157 A C 1.284 178.999 177.584 0.218 0.000 1.281 157 A CA 0.410 52.517 52.037 0.116 0.000 0.662 157 A CB -1.764 17.324 19.000 0.148 0.000 1.153 157 A HN 0.425 nan 8.150 nan 0.000 0.200 158 A N 2.662 125.648 122.820 0.276 0.000 2.208 158 A HA 0.507 4.828 4.320 0.001 0.000 0.209 158 A C 0.527 178.385 177.584 0.457 0.000 1.161 158 A CA 1.355 53.615 52.037 0.371 0.000 0.782 158 A CB -0.281 19.008 19.000 0.482 0.000 0.816 158 A HN 2.081 nan 8.150 nan 0.000 0.477 159 F N -3.422 116.637 119.950 0.182 0.000 2.601 159 F HA 0.695 5.223 4.527 0.001 0.000 0.309 159 F C -3.389 172.313 175.800 -0.162 0.000 1.089 159 F CA -3.326 54.681 58.000 0.011 0.000 0.940 159 F CB 1.163 40.119 39.000 -0.073 0.000 1.273 159 F HN -0.227 nan 8.300 nan 0.000 0.450 160 P HA 0.172 nan 4.420 nan 0.000 0.241 160 P C 0.082 177.107 177.300 -0.459 0.000 1.760 160 P CA 0.282 62.880 63.100 -0.837 0.000 1.081 160 P CB 0.139 31.277 31.700 -0.937 0.000 1.975 161 N N 1.605 119.934 118.700 -0.618 0.000 2.247 161 N HA -0.207 4.534 4.740 0.001 0.000 0.189 161 N C 1.364 176.743 175.510 -0.220 0.000 1.009 161 N CA 0.977 53.736 53.050 -0.485 0.000 0.872 161 N CB -0.487 37.617 38.487 -0.638 0.000 0.980 161 N HN 0.135 nan 8.380 nan 0.000 0.436 162 L N -0.190 120.905 121.223 -0.212 0.000 2.017 162 L HA -0.082 4.258 4.340 0.001 0.000 0.208 162 L C 1.612 178.429 176.870 -0.088 0.000 1.073 162 L CA 1.549 56.310 54.840 -0.132 0.000 0.745 162 L CB -0.443 41.542 42.059 -0.123 0.000 0.894 162 L HN 0.220 nan 8.230 nan 0.000 0.432 163 L N -1.893 119.254 121.223 -0.126 0.000 2.202 163 L HA 0.031 4.372 4.340 0.001 0.000 0.205 163 L C 2.543 179.445 176.870 0.054 0.000 1.083 163 L CA 0.824 55.608 54.840 -0.093 0.000 0.790 163 L CB -1.572 40.285 42.059 -0.337 0.000 0.942 163 L HN 0.085 nan 8.230 nan 0.000 0.452 164 V N 0.603 120.522 119.914 0.010 0.000 2.295 164 V HA -0.236 3.884 4.120 0.001 0.000 0.246 164 V C 2.117 178.247 176.094 0.059 0.000 1.049 164 V CA 1.765 64.111 62.300 0.076 0.000 1.024 164 V CB -0.451 31.487 31.823 0.190 0.000 0.648 164 V HN 0.455 nan 8.190 nan 0.000 0.447 165 N N -1.050 117.674 118.700 0.040 0.000 2.322 165 N HA 0.259 5.000 4.740 0.001 0.000 0.181 165 N C 0.966 176.478 175.510 0.003 0.000 1.088 165 N CA 1.011 54.071 53.050 0.016 0.000 0.885 165 N CB 1.109 39.608 38.487 0.019 0.000 1.013 165 N HN 0.562 nan 8.380 nan 0.000 0.472 166 G N 0.435 109.241 108.800 0.011 0.000 2.642 166 G HA2 -0.128 3.833 3.960 0.001 0.000 0.231 166 G HA3 -0.128 3.833 3.960 0.001 0.000 0.231 166 G C -0.577 174.336 174.900 0.021 0.000 1.338 166 G CA 0.038 45.154 45.100 0.027 0.000 0.883 166 G HN 0.561 nan 8.290 nan 0.000 0.570 167 S N -1.903 113.827 115.700 0.049 0.000 2.586 167 S HA 0.795 5.266 4.470 0.001 0.000 0.277 167 S C -0.701 173.933 174.600 0.057 0.000 1.131 167 S CA 1.087 59.307 58.200 0.033 0.000 0.848 167 S CB 1.226 64.429 63.200 0.004 0.000 1.091 167 S HN 2.509 nan 8.310 nan 0.000 0.453 168 T N 0.832 115.405 114.554 0.032 0.000 3.011 168 T HA 0.831 5.181 4.350 0.001 0.000 0.303 168 T C 0.197 174.895 174.700 -0.002 0.000 0.997 168 T CA -0.075 62.039 62.100 0.023 0.000 1.007 168 T CB 0.994 69.875 68.868 0.022 0.000 1.017 168 T HN 1.218 nan 8.240 nan 0.000 0.443 169 G N 1.087 109.883 108.800 -0.006 0.000 2.976 169 G HA2 0.631 4.592 3.960 0.001 0.000 0.276 169 G HA3 0.631 4.592 3.960 0.001 0.000 0.276 169 G C 0.035 174.928 174.900 -0.011 0.000 1.207 169 G CA -0.211 44.882 45.100 -0.012 0.000 0.803 169 G HN 0.603 nan 8.290 nan 0.000 0.572 170 I N 0.246 120.811 120.570 -0.009 0.000 3.716 170 I HA 0.365 4.536 4.170 0.001 0.000 0.229 170 I C 1.640 177.756 176.117 -0.003 0.000 1.022 170 I CA 1.279 62.576 61.300 -0.005 0.000 1.503 170 I CB -1.005 36.994 38.000 -0.002 0.000 1.378 170 I HN 1.899 nan 8.210 nan 0.000 0.449 174 Y N -0.244 120.052 120.300 -0.006 0.000 3.109 174 Y HA 0.648 5.198 4.550 0.001 0.000 0.211 174 Y C 1.341 177.232 175.900 -0.013 0.000 0.890 174 Y CA 1.398 59.491 58.100 -0.011 0.000 0.914 174 Y CB -0.857 nan 38.460 nan 0.000 1.096 174 Y HN 1.945 nan 8.280 nan 0.000 0.495 175 A N -0.520 122.288 122.820 -0.019 0.000 2.459 175 A HA 0.551 4.872 4.320 0.001 0.000 0.296 175 A C -0.383 177.186 177.584 -0.024 0.000 1.039 175 A CA 0.120 52.144 52.037 -0.022 0.000 0.698 175 A CB 0.894 19.877 19.000 -0.030 0.000 1.261 175 A HN 0.993 nan 8.150 nan 0.000 0.405 176 T N 0.634 115.181 114.554 -0.013 0.000 2.918 176 T HA 0.440 4.791 4.350 0.001 0.000 0.302 176 T C -0.954 173.741 174.700 -0.009 0.000 1.045 176 T CA 0.503 62.601 62.100 -0.004 0.000 1.114 176 T CB 0.121 68.993 68.868 0.007 0.000 0.965 176 T HN 0.534 nan 8.240 nan 0.000 0.540 177 D N 3.098 123.495 120.400 -0.004 0.000 2.375 177 D HA 0.356 4.997 4.640 0.001 0.000 0.241 177 D C -1.175 175.151 176.300 0.043 0.000 1.361 177 D CA -0.310 53.689 54.000 -0.003 0.000 0.995 177 D CB 0.676 41.364 40.800 -0.187 0.000 1.312 177 D HN 0.325 nan 8.370 nan 0.000 0.576 178 I N 4.733 125.350 120.570 0.079 0.000 2.339 178 I HA 0.342 4.513 4.170 0.001 0.000 0.290 178 I C -2.094 174.066 176.117 0.071 0.000 0.994 178 I CA -1.911 59.430 61.300 0.069 0.000 1.191 178 I CB 1.572 39.608 38.000 0.060 0.000 1.343 178 I HN 0.043 nan 8.210 nan 0.000 0.458 179 P HA 0.337 nan 4.420 nan 0.000 0.279 179 P C -2.827 174.325 177.300 -0.246 0.000 1.252 179 P CA -1.977 61.013 63.100 -0.184 0.000 0.811 179 P CB 0.598 31.986 31.700 -0.520 0.000 1.035 180 P HA 0.230 nan 4.420 nan 0.000 0.284 180 P C -0.478 176.543 177.300 -0.465 0.000 1.253 180 P CA 0.238 63.181 63.100 -0.261 0.000 0.800 180 P CB 0.886 32.440 31.700 -0.243 0.000 0.961 181 H N 0.560 119.522 119.070 -0.181 0.000 2.754 181 H HA 0.269 4.826 4.556 0.001 0.000 0.352 181 H C 0.284 175.545 175.328 -0.112 0.000 1.213 181 H CA -0.772 55.182 56.048 -0.157 0.000 1.244 181 H CB 1.636 31.338 29.762 -0.099 0.000 1.843 181 H HN 0.446 nan 8.280 nan 0.000 0.587 182 N N 1.997 120.720 118.700 0.038 0.000 2.497 182 N HA -0.078 4.662 4.740 0.001 0.000 0.268 182 N C 1.289 176.808 175.510 0.015 0.000 1.171 182 N CA -0.166 52.885 53.050 0.003 0.000 0.948 182 N CB 0.934 39.418 38.487 -0.004 0.000 1.069 182 N HN 0.465 nan 8.380 nan 0.000 0.460 183 L N 4.521 125.737 121.223 -0.011 0.000 1.990 183 L HA -0.229 4.111 4.340 0.001 0.000 0.213 183 L C 1.985 178.848 176.870 -0.012 0.000 1.072 183 L CA 2.410 57.235 54.840 -0.024 0.000 0.755 183 L CB -1.302 40.701 42.059 -0.094 0.000 0.889 183 L HN 0.724 nan 8.230 nan 0.000 0.432 184 A N -0.382 122.433 122.820 -0.009 0.000 1.933 184 A HA -0.239 4.082 4.320 0.001 0.000 0.218 184 A C 2.025 179.623 177.584 0.023 0.000 1.175 184 A CA 1.750 53.789 52.037 0.004 0.000 0.628 184 A CB -0.515 18.487 19.000 0.003 0.000 0.814 184 A HN 0.656 nan 8.150 nan 0.000 0.444 185 E N -0.424 119.794 120.200 0.031 0.000 2.152 185 E HA -0.082 4.268 4.350 0.001 0.000 0.192 185 E C 1.844 178.471 176.600 0.044 0.000 0.983 185 E CA 1.125 57.559 56.400 0.057 0.000 0.818 185 E CB -0.164 29.574 29.700 0.064 0.000 0.758 185 E HN 0.440 nan 8.360 nan 0.000 0.467 186 V N 1.522 121.438 119.914 0.003 0.000 2.667 186 V HA -0.193 3.928 4.120 0.001 0.000 0.252 186 V C 2.095 178.164 176.094 -0.042 0.000 1.065 186 V CA 0.880 63.149 62.300 -0.052 0.000 1.083 186 V CB -0.322 31.446 31.823 -0.092 0.000 0.692 186 V HN 0.263 nan 8.190 nan 0.000 0.468 187 I N 0.524 121.087 120.570 -0.011 0.000 2.202 187 I HA -0.155 4.016 4.170 0.001 0.000 0.242 187 I C 2.309 178.422 176.117 -0.006 0.000 1.091 187 I CA 1.484 62.787 61.300 0.004 0.000 1.368 187 I CB -1.363 36.649 38.000 0.019 0.000 1.058 187 I HN 0.307 nan 8.210 nan 0.000 0.410 188 D N 1.404 121.804 120.400 -0.000 0.000 2.123 188 D HA -0.156 4.485 4.640 0.001 0.000 0.196 188 D C 2.276 178.449 176.300 -0.212 0.000 0.992 188 D CA 1.729 55.700 54.000 -0.047 0.000 0.833 188 D CB -0.185 40.672 40.800 0.095 0.000 0.954 188 D HN 0.327 nan 8.370 nan 0.000 0.455 189 A N 0.982 123.746 122.820 -0.095 0.000 1.902 189 A HA -0.045 4.275 4.320 0.001 0.000 0.217 189 A C 2.325 179.870 177.584 -0.065 0.000 1.181 189 A CA 2.332 54.312 52.037 -0.094 0.000 0.623 189 A CB -0.741 18.268 19.000 0.016 0.000 0.818 189 A HN 0.249 nan 8.150 nan 0.000 0.443 190 A N -0.503 122.297 122.820 -0.034 0.000 1.877 190 A HA -0.011 4.309 4.320 0.001 0.000 0.216 190 A C 2.172 179.762 177.584 0.009 0.000 1.186 190 A CA 1.785 53.834 52.037 0.020 0.000 0.620 190 A CB -1.026 18.014 19.000 0.067 0.000 0.822 190 A HN 0.464 nan 8.150 nan 0.000 0.443 191 V N -1.436 118.468 119.914 -0.017 0.000 2.568 191 V HA -0.280 3.841 4.120 0.001 0.000 0.253 191 V C 2.283 178.348 176.094 -0.049 0.000 1.072 191 V CA 2.060 64.345 62.300 -0.024 0.000 1.084 191 V CB -1.073 30.737 31.823 -0.022 0.000 0.676 191 V HN 0.713 nan 8.190 nan 0.000 0.469 192 Y N -0.462 119.681 120.300 -0.262 0.000 2.243 192 Y HA -0.072 4.478 4.550 0.001 0.000 0.293 192 Y C 2.434 178.299 175.900 -0.058 0.000 1.124 192 Y CA 1.655 59.598 58.100 -0.262 0.000 1.159 192 Y CB 0.059 38.108 38.460 -0.685 0.000 1.008 192 Y HN 0.118 nan 8.280 nan 0.000 0.527 193 M N -0.228 119.358 119.600 -0.023 0.000 2.630 193 M HA -0.073 4.408 4.480 0.001 0.000 0.254 193 M C 1.315 177.537 176.300 -0.130 0.000 1.092 193 M CA 1.001 56.269 55.300 -0.053 0.000 1.087 193 M CB -0.101 32.513 32.600 0.024 0.000 1.453 193 M HN 0.419 nan 8.290 nan 0.000 0.509 194 I N -0.332 120.151 120.570 -0.146 0.000 2.333 194 I HA -0.248 3.923 4.170 0.001 0.000 0.246 194 I C 1.522 177.418 176.117 -0.369 0.000 1.106 194 I CA 0.931 62.090 61.300 -0.234 0.000 1.411 194 I CB -0.279 37.656 38.000 -0.108 0.000 1.082 194 I HN 0.196 nan 8.210 nan 0.000 0.420 195 D N -0.569 119.640 120.400 -0.317 0.000 2.213 195 D HA -0.040 4.601 4.640 0.001 0.000 0.205 195 D C 0.411 176.317 176.300 -0.656 0.000 0.961 195 D CA 1.123 54.854 54.000 -0.449 0.000 0.853 195 D CB -0.036 40.518 40.800 -0.410 0.000 0.967 195 D HN 0.390 nan 8.370 nan 0.000 0.496 196 H N -0.485 118.323 119.070 -0.435 0.000 2.539 196 H HA 0.246 4.802 4.556 0.001 0.000 0.247 196 H C -1.763 173.411 175.328 -0.257 0.000 1.363 196 H CA -1.494 54.317 56.048 -0.395 0.000 1.371 196 H CB 1.520 30.883 29.762 -0.665 0.000 1.438 196 H HN -0.088 nan 8.280 nan 0.000 0.523 197 P HA -0.148 nan 4.420 nan 0.000 0.215 197 P C 1.125 178.412 177.300 -0.023 0.000 1.153 197 P CA 1.390 64.437 63.100 -0.088 0.000 0.853 197 P CB 0.285 31.918 31.700 -0.112 0.000 0.788 198 T N -3.207 111.344 114.554 -0.005 0.000 3.327 198 T HA 0.552 4.903 4.350 0.001 0.000 0.241 198 T C 0.501 175.236 174.700 0.058 0.000 0.907 198 T CA -0.699 61.415 62.100 0.024 0.000 0.931 198 T CB -1.038 67.840 68.868 0.018 0.000 1.112 198 T HN 0.014 nan 8.240 nan 0.000 0.589 199 A N 3.069 125.937 122.820 0.081 0.000 2.492 199 A HA 0.444 4.765 4.320 0.001 0.000 0.254 199 A C 0.807 178.475 177.584 0.139 0.000 1.091 199 A CA -0.837 51.293 52.037 0.154 0.000 0.768 199 A CB 0.252 19.396 19.000 0.240 0.000 1.028 199 A HN 0.625 nan 8.150 nan 0.000 0.498 200 K N 3.188 123.672 120.400 0.139 0.000 2.382 200 K HA 0.120 4.440 4.320 0.001 0.000 0.275 200 K C 0.317 176.982 176.600 0.107 0.000 1.009 200 K CA -0.226 56.121 56.287 0.100 0.000 0.970 200 K CB 0.113 32.660 32.500 0.078 0.000 0.934 200 K HN 0.425 nan 8.250 nan 0.000 0.479 201 I N 1.621 122.244 120.570 0.089 0.000 2.335 201 I HA -0.302 3.869 4.170 0.001 0.000 0.251 201 I C 1.188 177.363 176.117 0.096 0.000 1.129 201 I CA 1.606 62.969 61.300 0.104 0.000 1.402 201 I CB -0.618 37.444 38.000 0.103 0.000 1.069 201 I HN 0.627 nan 8.210 nan 0.000 0.424 202 D N 0.716 121.147 120.400 0.053 0.000 2.224 202 D HA -0.102 4.538 4.640 0.001 0.000 0.205 202 D C 2.426 178.712 176.300 -0.023 0.000 0.965 202 D CA 1.612 55.619 54.000 0.011 0.000 0.852 202 D CB -0.146 40.649 40.800 -0.009 0.000 0.947 202 D HN 0.464 nan 8.370 nan 0.000 0.494 203 K N 0.854 121.253 120.400 -0.002 0.000 2.031 203 K HA -0.023 4.298 4.320 0.001 0.000 0.205 203 K C 1.871 178.442 176.600 -0.049 0.000 1.049 203 K CA 0.668 56.912 56.287 -0.071 0.000 0.939 203 K CB -1.129 31.373 32.500 0.003 0.000 0.717 203 K HN 0.017 nan 8.250 nan 0.000 0.438 204 L N 0.701 121.994 121.223 0.118 0.000 2.079 204 L HA -0.025 4.316 4.340 0.001 0.000 0.210 204 L C 2.551 179.536 176.870 0.192 0.000 1.081 204 L CA 1.671 56.660 54.840 0.249 0.000 0.752 204 L CB -1.029 41.140 42.059 0.183 0.000 0.896 204 L HN 0.452 nan 8.230 nan 0.000 0.433 205 M N -1.033 118.622 119.600 0.092 0.000 2.700 205 M HA -0.138 4.343 4.480 0.001 0.000 0.249 205 M C 1.346 177.584 176.300 -0.104 0.000 1.082 205 M CA 0.835 56.170 55.300 0.058 0.000 1.077 205 M CB -0.248 32.372 32.600 0.033 0.000 1.477 205 M HN 0.291 nan 8.290 nan 0.000 0.529 206 E N -0.796 119.210 120.200 -0.323 0.000 2.415 206 E HA 0.021 4.372 4.350 0.001 0.000 0.197 206 E C 1.096 177.292 176.600 -0.673 0.000 1.007 206 E CA 0.564 56.618 56.400 -0.576 0.000 0.890 206 E CB 0.347 29.519 29.700 -0.881 0.000 0.891 206 E HN 0.471 nan 8.360 nan 0.000 0.496 207 F N -0.263 119.637 119.950 -0.084 0.000 2.500 207 F HA 0.181 4.708 4.527 0.001 0.000 0.285 207 F C 0.749 176.539 175.800 -0.016 0.000 1.088 207 F CA -0.298 57.666 58.000 -0.060 0.000 1.432 207 F CB 0.615 39.567 39.000 -0.079 0.000 1.131 207 F HN -0.073 nan 8.300 nan 0.000 0.582 208 L N 3.239 124.569 121.223 0.178 0.000 2.433 208 L HA 0.487 4.828 4.340 0.001 0.000 0.256 208 L C -1.962 175.033 176.870 0.209 0.000 1.063 208 L CA -2.368 52.572 54.840 0.168 0.000 0.922 208 L CB 0.737 42.868 42.059 0.121 0.000 1.238 208 L HN -0.274 nan 8.230 nan 0.000 0.466 209 P HA 0.126 nan 4.420 nan 0.000 0.219 209 P C 0.467 177.788 177.300 0.035 0.000 1.150 209 P CA 1.125 64.251 63.100 0.044 0.000 0.814 209 P CB 0.705 32.393 31.700 -0.020 0.000 0.787 210 G N -1.070 107.810 108.800 0.133 0.000 2.428 210 G HA2 0.369 4.330 3.960 0.001 0.000 0.304 210 G HA3 0.369 4.330 3.960 0.001 0.000 0.304 210 G C -3.348 171.649 174.900 0.161 0.000 1.303 210 G CA -0.794 44.383 45.100 0.127 0.000 0.825 210 G HN -0.197 nan 8.290 nan 0.000 0.484 211 P HA 0.345 nan 4.420 nan 0.000 0.273 211 P C -1.232 175.681 177.300 -0.645 0.000 1.250 211 P CA 0.315 62.989 63.100 -0.711 0.000 0.793 211 P CB 1.424 32.523 31.700 -1.002 0.000 1.011 212 D N 0.071 120.018 120.400 -0.754 0.000 2.336 212 D HA 0.347 4.988 4.640 0.001 0.000 0.248 212 D C -1.276 174.730 176.300 -0.490 0.000 1.326 212 D CA -0.388 53.323 54.000 -0.481 0.000 0.973 212 D CB -0.053 40.615 40.800 -0.219 0.000 1.255 212 D HN -0.059 nan 8.370 nan 0.000 0.558 213 F N 3.690 123.475 119.950 -0.274 0.000 2.427 213 F HA 0.305 4.832 4.527 0.001 0.000 0.352 213 F C -0.934 174.762 175.800 -0.173 0.000 1.100 213 F CA -2.263 55.535 58.000 -0.336 0.000 1.191 213 F CB 0.951 39.757 39.000 -0.322 0.000 1.128 213 F HN 0.282 nan 8.300 nan 0.000 0.533 214 P HA -0.087 nan 4.420 nan 0.000 0.234 214 P C 0.940 178.327 177.300 0.144 0.000 1.167 214 P CA 1.159 64.313 63.100 0.091 0.000 0.763 214 P CB -0.168 31.589 31.700 0.095 0.000 0.835 215 T N -5.185 109.476 114.554 0.178 0.000 3.060 215 T HA 0.429 4.780 4.350 0.001 0.000 0.249 215 T C 1.208 175.973 174.700 0.108 0.000 1.079 215 T CA 0.385 62.579 62.100 0.157 0.000 1.013 215 T CB -0.240 68.736 68.868 0.180 0.000 0.975 215 T HN 0.282 nan 8.240 nan 0.000 0.518 216 G N 1.828 110.703 108.800 0.124 0.000 2.498 216 G HA2 0.256 4.216 3.960 0.001 0.000 0.251 216 G HA3 0.256 4.216 3.960 0.001 0.000 0.251 216 G C 0.217 175.192 174.900 0.125 0.000 1.170 216 G CA 0.472 45.632 45.100 0.100 0.000 0.944 216 G HN 1.884 nan 8.290 nan 0.000 0.567 217 A N -1.812 121.053 122.820 0.077 0.000 6.040 217 A HA 0.440 4.760 4.320 0.001 0.000 0.208 217 A C -0.177 177.443 177.584 0.061 0.000 2.496 217 A CA 0.911 52.986 52.037 0.063 0.000 0.689 217 A CB -1.141 nan 19.000 nan 0.000 0.760 217 A HN 2.717 nan 8.150 nan 0.000 0.329 218 I N -0.356 120.244 120.570 0.051 0.000 2.571 218 I HA 0.660 4.831 4.170 0.001 0.000 0.286 218 I C -1.105 175.038 176.117 0.044 0.000 1.134 218 I CA -0.851 60.471 61.300 0.037 0.000 1.052 218 I CB 1.018 39.032 38.000 0.022 0.000 1.237 218 I HN 0.677 nan 8.210 nan 0.000 0.435 219 I N 7.274 127.874 120.570 0.049 0.000 2.365 219 I HA 0.386 4.557 4.170 0.001 0.000 0.291 219 I C 0.095 176.227 176.117 0.024 0.000 1.004 219 I CA -0.155 61.181 61.300 0.060 0.000 1.311 219 I CB 1.475 39.504 38.000 0.049 0.000 1.401 219 I HN 0.595 nan 8.210 nan 0.000 0.491 220 Q N 2.983 122.800 119.800 0.028 0.000 2.486 220 Q HA 0.645 4.986 4.340 0.001 0.000 0.274 220 Q C 0.060 176.056 176.000 -0.007 0.000 1.076 220 Q CA -0.939 54.868 55.803 0.007 0.000 0.872 220 Q CB 1.908 30.654 28.738 0.014 0.000 1.383 220 Q HN 0.895 nan 8.270 nan 0.000 0.478 221 G N 1.324 110.111 108.800 -0.022 0.000 2.417 221 G HA2 -0.257 3.704 3.960 0.001 0.000 0.291 221 G HA3 -0.257 3.704 3.960 0.001 0.000 0.291 221 G C 0.492 175.343 174.900 -0.082 0.000 1.094 221 G CA 0.457 45.530 45.100 -0.044 0.000 1.146 221 G HN 0.535 nan 8.290 nan 0.000 0.519 222 R N 0.027 120.479 120.500 -0.081 0.000 2.105 222 R HA -0.123 4.218 4.340 0.001 0.000 0.239 222 R C 1.776 177.997 176.300 -0.131 0.000 1.135 222 R CA 2.232 58.266 56.100 -0.110 0.000 0.967 222 R CB -0.170 30.079 30.300 -0.086 0.000 0.861 222 R HN 0.551 nan 8.270 nan 0.000 0.442 223 D N 0.002 120.342 120.400 -0.100 0.000 2.264 223 D HA -0.093 4.548 4.640 0.001 0.000 0.208 223 D C 1.574 177.805 176.300 -0.116 0.000 0.966 223 D CA 0.726 54.669 54.000 -0.095 0.000 0.864 223 D CB 0.122 40.883 40.800 -0.065 0.000 0.933 223 D HN 0.220 nan 8.370 nan 0.000 0.499 224 E N -0.143 119.976 120.200 -0.135 0.000 2.318 224 E HA 0.054 4.404 4.350 0.001 0.000 0.193 224 E C 2.045 178.480 176.600 -0.274 0.000 0.998 224 E CA 0.128 56.429 56.400 -0.166 0.000 0.859 224 E CB 0.294 29.912 29.700 -0.136 0.000 0.812 224 E HN 0.410 nan 8.360 nan 0.000 0.492 225 I N 1.014 121.392 120.570 -0.320 0.000 2.439 225 I HA -0.199 3.972 4.170 0.001 0.000 0.251 225 I C 2.580 178.389 176.117 -0.513 0.000 1.139 225 I CA 0.779 61.778 61.300 -0.502 0.000 1.438 225 I CB -0.157 37.553 38.000 -0.483 0.000 1.085 225 I HN -0.026 nan 8.210 nan 0.000 0.427 226 K N 1.937 122.146 120.400 -0.318 0.000 2.063 226 K HA -0.256 4.065 4.320 0.001 0.000 0.208 226 K C 2.485 179.031 176.600 -0.090 0.000 1.048 226 K CA 2.125 58.302 56.287 -0.184 0.000 0.928 226 K CB -0.088 32.346 32.500 -0.111 0.000 0.713 226 K HN 0.256 nan 8.250 nan 0.000 0.442 227 K N 0.425 120.757 120.400 -0.113 0.000 2.097 227 K HA -0.039 4.282 4.320 0.001 0.000 0.206 227 K C 2.062 178.642 176.600 -0.034 0.000 1.049 227 K CA 1.560 57.808 56.287 -0.064 0.000 0.933 227 K CB -0.948 31.502 32.500 -0.083 0.000 0.717 227 K HN 0.430 nan 8.250 nan 0.000 0.442 228 A N -0.369 122.388 122.820 -0.105 0.000 1.969 228 A HA 0.042 4.362 4.320 0.001 0.000 0.218 228 A C 2.287 180.046 177.584 0.291 0.000 1.169 228 A CA 1.381 53.411 52.037 -0.011 0.000 0.635 228 A CB -0.432 18.332 19.000 -0.393 0.000 0.810 228 A HN 0.582 nan 8.150 nan 0.000 0.445 229 Y N 0.846 121.143 120.300 -0.004 0.000 2.395 229 Y HA -0.071 4.480 4.550 0.001 0.000 0.293 229 Y C 2.520 178.435 175.900 0.026 0.000 1.123 229 Y CA 0.913 59.032 58.100 0.032 0.000 1.227 229 Y CB -0.243 38.230 38.460 0.021 0.000 1.012 229 Y HN 0.675 nan 8.280 nan 0.000 0.552 230 E N -1.319 118.981 120.200 0.167 0.000 2.201 230 E HA -0.028 4.322 4.350 0.001 0.000 0.193 230 E C 1.536 178.178 176.600 0.070 0.000 0.957 230 E CA 1.485 57.942 56.400 0.095 0.000 0.858 230 E CB -0.452 29.291 29.700 0.070 0.000 0.816 230 E HN 0.418 nan 8.360 nan 0.000 0.475 231 T N -2.837 111.759 114.554 0.071 0.000 3.053 231 T HA 0.447 4.798 4.350 0.001 0.000 0.236 231 T C 1.649 176.394 174.700 0.075 0.000 0.996 231 T CA 0.805 62.939 62.100 0.057 0.000 1.185 231 T CB 0.724 69.615 68.868 0.040 0.000 0.892 231 T HN 0.357 nan 8.240 nan 0.000 0.432 232 G N 0.034 108.894 108.800 0.100 0.000 2.902 232 G HA2 0.068 4.028 3.960 0.001 0.000 0.215 232 G HA3 0.068 4.028 3.960 0.001 0.000 0.215 232 G C 0.034 175.030 174.900 0.161 0.000 0.976 232 G CA -0.092 45.093 45.100 0.141 0.000 0.794 232 G HN 0.640 nan 8.290 nan 0.000 0.557 233 K N -0.264 120.192 120.400 0.092 0.000 2.281 233 K HA 0.935 5.256 4.320 0.001 0.000 0.242 233 K C 0.271 176.860 176.600 -0.018 0.000 0.971 233 K CA -0.002 56.329 56.287 0.073 0.000 0.834 233 K CB 1.860 34.386 32.500 0.043 0.000 1.181 233 K HN 1.845 nan 8.250 nan 0.000 0.435 234 G N 0.644 109.427 108.800 -0.028 0.000 2.358 234 G HA2 0.290 4.251 3.960 0.001 0.000 0.301 234 G HA3 0.290 4.251 3.960 0.001 0.000 0.301 234 G C -1.746 173.119 174.900 -0.059 0.000 1.539 234 G CA -1.037 43.982 45.100 -0.134 0.000 0.893 234 G HN 0.418 nan 8.290 nan 0.000 0.636 235 R N 0.162 120.630 120.500 -0.053 0.000 2.562 235 R HA 0.599 4.940 4.340 0.001 0.000 0.298 235 R C 0.715 177.026 176.300 0.019 0.000 0.961 235 R CA -0.493 55.626 56.100 0.030 0.000 0.881 235 R CB 2.112 32.422 30.300 0.018 0.000 1.159 235 R HN 0.865 nan 8.270 nan 0.000 0.450 236 V N -0.428 119.561 119.914 0.125 0.000 3.497 236 V HA 0.101 4.222 4.120 0.001 0.000 0.272 236 V C 0.587 176.748 176.094 0.111 0.000 1.474 236 V CA 0.119 62.486 62.300 0.113 0.000 1.025 236 V CB 0.229 32.178 31.823 0.210 0.000 0.820 236 V HN 0.635 nan 8.190 nan 0.000 0.437 237 V N -0.450 119.539 119.914 0.125 0.000 3.625 237 V HA -0.129 3.991 4.120 0.001 0.000 0.501 237 V C -0.765 175.370 176.094 0.068 0.000 0.682 237 V CA 0.501 62.844 62.300 0.071 0.000 2.035 237 V CB -1.989 29.848 31.823 0.022 0.000 2.457 237 V HN 0.866 nan 8.190 nan 0.000 0.508 238 V N 6.342 126.288 119.914 0.053 0.000 2.311 238 V HA 0.637 4.758 4.120 0.001 0.000 0.275 238 V C 0.637 176.684 176.094 -0.078 0.000 1.022 238 V CA 0.416 62.737 62.300 0.034 0.000 0.830 238 V CB 1.165 33.020 31.823 0.054 0.000 1.012 238 V HN 1.301 nan 8.190 nan 0.000 0.452 239 R N 3.290 123.720 120.500 -0.117 0.000 2.528 239 R HA 0.558 4.899 4.340 0.001 0.000 0.271 239 R C 0.257 176.464 176.300 -0.156 0.000 1.056 239 R CA -0.271 55.671 56.100 -0.263 0.000 1.117 239 R CB 1.563 31.712 30.300 -0.251 0.000 1.085 239 R HN 0.819 nan 8.270 nan 0.000 0.530 240 S N 1.734 117.325 115.700 -0.181 0.000 2.585 240 S HA 0.308 4.778 4.470 0.001 0.000 0.277 240 S C -0.277 174.330 174.600 0.011 0.000 1.241 240 S CA -0.650 57.517 58.200 -0.054 0.000 1.041 240 S CB 1.062 64.245 63.200 -0.029 0.000 0.987 240 S HN 0.584 nan 8.310 nan 0.000 0.512 241 K N 3.208 123.625 120.400 0.028 0.000 2.167 241 K HA 0.065 4.386 4.320 0.001 0.000 0.275 241 K C -0.166 176.471 176.600 0.061 0.000 1.103 241 K CA -0.152 56.163 56.287 0.046 0.000 0.963 241 K CB -0.554 31.967 32.500 0.036 0.000 1.243 241 K HN 0.724 nan 8.250 nan 0.000 0.407 242 T N 0.796 115.408 114.554 0.096 0.000 2.806 242 T HA 0.310 4.660 4.350 0.001 0.000 0.290 242 T C -0.314 174.431 174.700 0.076 0.000 0.966 242 T CA -0.869 61.294 62.100 0.104 0.000 1.060 242 T CB 1.673 70.646 68.868 0.174 0.000 0.927 242 T HN 0.410 nan 8.240 nan 0.000 0.485 243 E N 1.919 122.151 120.200 0.053 0.000 2.210 243 E HA 0.568 4.918 4.350 0.001 0.000 0.266 243 E C -1.231 175.386 176.600 0.029 0.000 0.883 243 E CA -0.720 55.702 56.400 0.038 0.000 0.761 243 E CB 1.808 31.525 29.700 0.029 0.000 1.156 243 E HN 0.779 nan 8.360 nan 0.000 0.412 244 I N 3.575 124.158 120.570 0.022 0.000 2.336 244 I HA 0.331 4.502 4.170 0.001 0.000 0.292 244 I C -0.986 175.136 176.117 0.009 0.000 0.991 244 I CA -0.347 60.961 61.300 0.013 0.000 1.227 244 I CB 0.444 38.449 38.000 0.007 0.000 1.366 244 I HN 0.529 nan 8.210 nan 0.000 0.466 245 E N 5.847 126.051 120.200 0.006 0.000 2.241 245 E HA 0.453 4.804 4.350 0.001 0.000 0.263 245 E C -0.904 175.697 176.600 0.001 0.000 0.882 245 E CA -1.018 55.385 56.400 0.004 0.000 0.769 245 E CB 1.208 30.911 29.700 0.005 0.000 1.185 245 E HN 0.495 nan 8.360 nan 0.000 0.415 246 K N 4.239 124.638 120.400 -0.001 0.000 2.322 246 K HA 0.351 4.672 4.320 0.001 0.000 0.283 246 K C 0.159 176.757 176.600 -0.003 0.000 1.042 246 K CA -0.432 55.853 56.287 -0.003 0.000 0.958 246 K CB 0.114 nan 32.500 nan 0.000 0.984 246 K HN 0.498 nan 8.250 nan 0.000 0.473 247 L N -1.263 119.958 121.223 -0.004 0.000 2.267 247 L HA 0.667 5.008 4.340 0.001 0.000 0.264 247 L C 0.189 177.056 176.870 -0.005 0.000 1.021 247 L CA -1.112 53.726 54.840 -0.004 0.000 0.861 247 L CB 0.230 42.286 42.059 -0.003 0.000 1.443 247 L HN 0.423 nan 8.230 nan 0.000 0.475 248 K N -0.594 119.803 120.400 -0.005 0.000 2.397 248 K HA 0.390 4.711 4.320 0.001 0.000 0.265 248 K C 1.016 177.613 176.600 -0.006 0.000 0.982 248 K CA 0.455 56.739 56.287 -0.005 0.000 0.931 248 K CB -0.326 32.171 32.500 -0.005 0.000 0.943 248 K HN 1.365 nan 8.250 nan 0.000 0.501 249 G N -0.394 108.403 108.800 -0.006 0.000 2.143 249 G HA2 -0.123 3.838 3.960 0.001 0.000 0.248 249 G HA3 -0.123 3.838 3.960 0.001 0.000 0.248 249 G C 0.928 175.823 174.900 -0.008 0.000 0.991 249 G CA 0.472 45.567 45.100 -0.007 0.000 0.689 249 G HN 1.916 nan 8.290 nan 0.000 0.522 250 G N -2.473 106.322 108.800 -0.008 0.000 2.153 250 G HA2 0.341 4.302 3.960 0.001 0.000 0.252 250 G HA3 0.341 4.302 3.960 0.001 0.000 0.252 250 G C 0.475 175.369 174.900 -0.010 0.000 0.994 250 G CA 1.779 46.874 45.100 -0.009 0.000 0.698 250 G HN 2.170 nan 8.290 nan 0.000 0.521 251 K N -0.174 120.221 120.400 -0.009 0.000 2.166 251 K HA 0.886 5.207 4.320 0.001 0.000 0.245 251 K C 0.227 176.822 176.600 -0.009 0.000 0.967 251 K CA -0.008 56.272 56.287 -0.011 0.000 0.863 251 K CB 1.167 33.660 32.500 -0.011 0.000 1.107 251 K HN 0.519 nan 8.250 nan 0.000 0.436 252 E N -0.243 119.950 120.200 -0.011 0.000 2.285 252 E HA 0.713 5.064 4.350 0.001 0.000 0.254 252 E C -0.441 176.154 176.600 -0.008 0.000 1.011 252 E CA -0.692 55.702 56.400 -0.009 0.000 0.873 252 E CB 1.769 31.462 29.700 -0.012 0.000 1.229 252 E HN 0.721 nan 8.360 nan 0.000 0.422 253 Q N 0.859 120.656 119.800 -0.005 0.000 2.548 253 Q HA 0.311 4.652 4.340 0.001 0.000 0.232 253 Q C -0.919 175.084 176.000 0.004 0.000 0.838 253 Q CA -0.482 55.320 55.803 -0.002 0.000 1.032 253 Q CB -0.399 nan 28.738 nan 0.000 1.548 253 Q HN 0.546 nan 8.270 nan 0.000 0.479 254 I N 0.344 120.918 120.570 0.006 0.000 2.588 254 I HA 0.728 4.899 4.170 0.001 0.000 0.283 254 I C 0.465 176.596 176.117 0.023 0.000 1.119 254 I CA -0.973 60.337 61.300 0.017 0.000 1.419 254 I CB 1.309 39.322 38.000 0.022 0.000 1.394 254 I HN 0.413 nan 8.210 nan 0.000 0.562 255 V N 7.776 127.707 119.914 0.027 0.000 2.525 255 V HA 0.481 4.602 4.120 0.001 0.000 0.299 255 V C -0.252 175.863 176.094 0.035 0.000 1.034 255 V CA -0.535 61.781 62.300 0.026 0.000 0.863 255 V CB 1.772 33.605 31.823 0.017 0.000 0.999 255 V HN 0.623 nan 8.190 nan 0.000 0.423 256 I N 6.779 127.371 120.570 0.036 0.000 2.312 256 I HA 0.436 4.607 4.170 0.001 0.000 0.291 256 I C 1.585 177.716 176.117 0.023 0.000 1.031 256 I CA 0.545 61.869 61.300 0.039 0.000 1.293 256 I CB 1.437 39.462 38.000 0.041 0.000 1.403 256 I HN 0.852 nan 8.210 nan 0.000 0.484 257 T N 4.883 119.452 114.554 0.025 0.000 2.937 257 T HA 0.041 4.392 4.350 0.001 0.000 0.260 257 T C 0.658 175.366 174.700 0.014 0.000 1.051 257 T CA 0.772 62.882 62.100 0.017 0.000 1.141 257 T CB 0.070 68.950 68.868 0.021 0.000 0.879 257 T HN 0.715 nan 8.240 nan 0.000 0.459 258 E N -0.462 119.749 120.200 0.018 0.000 2.311 258 E HA 0.620 4.971 4.350 0.001 0.000 0.281 258 E C -0.941 175.665 176.600 0.010 0.000 0.905 258 E CA -1.017 55.392 56.400 0.016 0.000 0.778 258 E CB 1.039 30.755 29.700 0.027 0.000 1.240 258 E HN 0.246 nan 8.360 nan 0.000 0.410 259 I N 1.214 121.784 120.570 -0.001 0.000 2.783 259 I HA 0.601 4.772 4.170 0.001 0.000 0.312 259 I C -2.056 174.045 176.117 -0.026 0.000 0.988 259 I CA -2.553 58.737 61.300 -0.016 0.000 1.182 259 I CB 0.178 38.165 38.000 -0.022 0.000 1.368 259 I HN 0.540 nan 8.210 nan 0.000 0.511 260 P HA 0.085 nan 4.420 nan 0.000 0.273 260 P C -1.015 176.215 177.300 -0.117 0.000 1.250 260 P CA 0.116 63.156 63.100 -0.100 0.000 0.793 260 P CB 0.301 31.933 31.700 -0.112 0.000 1.011 261 Y N 1.542 121.568 120.300 -0.457 0.000 2.511 261 Y HA -0.053 4.498 4.550 0.001 0.000 0.332 261 Y C 1.602 177.338 175.900 -0.273 0.000 1.177 261 Y CA 1.080 58.885 58.100 -0.492 0.000 1.422 261 Y CB -0.038 37.732 38.460 -1.149 0.000 1.271 261 Y HN 0.581 nan 8.280 nan 0.000 0.550 262 E N 1.548 121.332 120.200 -0.693 0.000 4.584 262 E HA -0.275 4.076 4.350 0.001 0.000 0.282 262 E C -0.157 176.323 176.600 -0.201 0.000 0.747 262 E CA 1.390 57.486 56.400 -0.506 0.000 1.563 262 E CB -1.197 28.212 29.700 -0.486 0.000 1.779 262 E HN 0.498 nan 8.360 nan 0.000 0.408 263 I N 3.725 124.205 120.570 -0.151 0.000 2.471 263 I HA 0.032 4.202 4.170 0.001 0.000 0.286 263 I C 1.064 177.147 176.117 -0.057 0.000 1.079 263 I CA 0.015 61.266 61.300 -0.083 0.000 1.398 263 I CB 0.154 38.112 38.000 -0.070 0.000 1.403 263 I HN 0.100 nan 8.210 nan 0.000 0.530 264 N N 7.264 125.937 118.700 -0.044 0.000 2.509 264 N HA 0.147 4.888 4.740 0.001 0.000 0.287 264 N C 0.095 175.578 175.510 -0.046 0.000 1.121 264 N CA -0.645 52.378 53.050 -0.046 0.000 0.977 264 N CB 1.529 39.995 38.487 -0.034 0.000 1.167 264 N HN 0.577 nan 8.380 nan 0.000 0.476 265 K N -0.611 119.753 120.400 -0.059 0.000 2.469 265 K HA 0.308 4.628 4.320 0.001 0.000 0.201 265 K C 0.860 177.435 176.600 -0.041 0.000 1.028 265 K CA -0.363 55.896 56.287 -0.046 0.000 1.170 265 K CB 0.271 32.739 32.500 -0.053 0.000 0.874 265 K HN 0.479 nan 8.250 nan 0.000 0.507 266 A N 2.725 125.521 122.820 -0.041 0.000 1.850 266 A HA -0.149 4.171 4.320 0.001 0.000 0.212 266 A C 1.647 179.220 177.584 -0.018 0.000 1.208 266 A CA 1.326 53.344 52.037 -0.033 0.000 0.609 266 A CB -0.533 18.448 19.000 -0.032 0.000 0.860 266 A HN 0.634 nan 8.150 nan 0.000 0.448 267 N N -0.786 117.906 118.700 -0.014 0.000 2.280 267 N HA 0.133 4.874 4.740 0.001 0.000 0.192 267 N C 0.928 176.439 175.510 0.002 0.000 1.109 267 N CA 0.435 53.482 53.050 -0.005 0.000 0.855 267 N CB 0.091 38.576 38.487 -0.003 0.000 0.974 267 N HN 0.319 nan 8.380 nan 0.000 0.482 268 L N -0.405 120.817 121.223 -0.002 0.000 2.249 268 L HA 0.266 4.606 4.340 0.001 0.000 0.207 268 L C 1.812 178.690 176.870 0.014 0.000 1.090 268 L CA 0.731 55.576 54.840 0.008 0.000 0.802 268 L CB -0.439 41.620 42.059 0.001 0.000 0.947 268 L HN 0.098 nan 8.230 nan 0.000 0.453 269 V N -0.308 119.609 119.914 0.005 0.000 2.626 269 V HA -0.241 3.880 4.120 0.001 0.000 0.252 269 V C 2.645 178.746 176.094 0.012 0.000 1.067 269 V CA 2.019 64.323 62.300 0.007 0.000 1.081 269 V CB -0.173 31.647 31.823 -0.005 0.000 0.686 269 V HN 0.595 nan 8.190 nan 0.000 0.468 270 K N 1.002 121.408 120.400 0.010 0.000 2.076 270 K HA 0.014 4.335 4.320 0.001 0.000 0.204 270 K C 2.192 178.806 176.600 0.024 0.000 1.051 270 K CA 1.808 58.103 56.287 0.013 0.000 0.949 270 K CB -0.479 32.026 32.500 0.009 0.000 0.726 270 K HN 0.381 nan 8.250 nan 0.000 0.443 271 K N 0.803 121.221 120.400 0.029 0.000 2.280 271 K HA -0.029 4.292 4.320 0.001 0.000 0.202 271 K C 1.956 178.591 176.600 0.058 0.000 1.047 271 K CA 1.794 58.107 56.287 0.044 0.000 0.942 271 K CB -0.853 31.673 32.500 0.043 0.000 0.739 271 K HN 0.351 nan 8.250 nan 0.000 0.457 272 I N 0.016 120.617 120.570 0.052 0.000 2.703 272 I HA -0.035 4.136 4.170 0.001 0.000 0.259 272 I C 2.185 178.329 176.117 0.045 0.000 1.151 272 I CA 1.094 62.429 61.300 0.060 0.000 1.470 272 I CB 0.140 38.173 38.000 0.055 0.000 1.112 272 I HN 0.349 nan 8.210 nan 0.000 0.437 273 D N 0.971 121.390 120.400 0.032 0.000 2.224 273 D HA -0.174 4.467 4.640 0.001 0.000 0.205 273 D C 1.483 177.797 176.300 0.023 0.000 0.965 273 D CA 0.943 54.956 54.000 0.021 0.000 0.852 273 D CB 0.184 40.993 40.800 0.014 0.000 0.947 273 D HN 0.140 nan 8.370 nan 0.000 0.494 274 D N -0.780 119.639 120.400 0.032 0.000 2.312 274 D HA -0.059 4.581 4.640 0.001 0.000 0.211 274 D C 1.819 178.144 176.300 0.041 0.000 0.964 274 D CA 0.327 54.349 54.000 0.035 0.000 0.877 274 D CB 0.305 41.131 40.800 0.043 0.000 0.924 274 D HN 0.178 nan 8.370 nan 0.000 0.515 275 V N 0.739 120.683 119.914 0.049 0.000 3.052 275 V HA -0.074 4.046 4.120 0.001 0.000 0.254 275 V C 2.110 178.203 176.094 -0.002 0.000 1.100 275 V CA 1.049 63.378 62.300 0.049 0.000 1.112 275 V CB -0.161 31.723 31.823 0.102 0.000 0.738 275 V HN 0.168 nan 8.190 nan 0.000 0.469 276 R N 1.204 121.704 120.500 -0.001 0.000 2.146 276 R HA 0.266 4.607 4.340 0.001 0.000 0.206 276 R C 1.921 178.211 176.300 -0.016 0.000 1.049 276 R CA 1.394 57.484 56.100 -0.018 0.000 1.029 276 R CB -1.200 29.091 30.300 -0.014 0.000 0.949 276 R HN 0.246 nan 8.270 nan 0.000 0.471 277 V N 0.715 120.626 119.914 -0.005 0.000 2.667 277 V HA 0.015 4.136 4.120 0.001 0.000 0.252 277 V C 1.492 177.583 176.094 -0.005 0.000 1.065 277 V CA 2.129 64.426 62.300 -0.004 0.000 1.083 277 V CB -1.375 30.449 31.823 0.002 0.000 0.692 277 V HN 0.651 nan 8.190 nan 0.000 0.468 278 N N 0.220 118.918 118.700 -0.003 0.000 2.541 278 N HA 0.290 5.031 4.740 0.001 0.000 0.297 278 N C 0.278 175.777 175.510 -0.018 0.000 1.503 278 N CA 0.136 53.184 53.050 -0.003 0.000 0.919 278 N CB -0.371 38.123 38.487 0.012 0.000 1.305 278 N HN 0.668 nan 8.380 nan 0.000 0.501 279 N N 0.063 118.743 118.700 -0.034 0.000 1.529 279 N HA -0.182 4.559 4.740 0.001 0.000 0.348 279 N C 0.843 176.295 175.510 -0.097 0.000 1.255 279 N CA 0.960 53.972 53.050 -0.065 0.000 0.817 279 N CB 0.474 38.926 38.487 -0.059 0.000 1.063 279 N HN 0.560 nan 8.380 nan 0.000 0.513 280 K N 1.603 121.905 120.400 -0.163 0.000 2.450 280 K HA 0.200 4.521 4.320 0.001 0.000 0.206 280 K C 0.412 176.739 176.600 -0.456 0.000 1.148 280 K CA 0.354 56.479 56.287 -0.270 0.000 1.014 280 K CB 0.734 33.080 32.500 -0.257 0.000 0.966 280 K HN 0.413 nan 8.250 nan 0.000 0.566 281 V N -3.244 116.436 119.914 -0.390 0.000 6.580 281 V HA 0.728 4.849 4.120 0.001 0.000 0.148 281 V C 0.690 176.655 176.094 -0.214 0.000 1.377 281 V CA -0.314 61.755 62.300 -0.384 0.000 1.053 281 V CB 0.136 31.683 31.823 -0.461 0.000 2.181 281 V HN -0.126 nan 8.190 nan 0.000 0.312 282 A N -0.017 122.702 122.820 -0.169 0.000 3.944 282 A HA 0.719 5.040 4.320 0.001 0.000 0.151 282 A C 1.341 178.873 177.584 -0.086 0.000 1.301 282 A CA 0.116 52.087 52.037 -0.111 0.000 1.020 282 A CB -0.625 nan 19.000 nan 0.000 1.627 282 A HN 1.629 nan 8.150 nan 0.000 0.661 283 G N -0.405 108.356 108.800 -0.065 0.000 3.324 283 G HA2 0.410 4.371 3.960 0.001 0.000 0.232 283 G HA3 0.410 4.371 3.960 0.001 0.000 0.232 283 G C 0.331 175.204 174.900 -0.044 0.000 1.213 283 G CA 0.624 45.694 45.100 -0.050 0.000 1.637 283 G HN 1.410 nan 8.290 nan 0.000 0.572 284 I N 0.441 120.982 120.570 -0.049 0.000 2.460 284 I HA 0.701 4.872 4.170 0.001 0.000 0.297 284 I C 1.314 177.415 176.117 -0.027 0.000 1.139 284 I CA -0.279 61.000 61.300 -0.036 0.000 1.340 284 I CB -0.604 nan 38.000 nan 0.000 1.444 284 I HN 0.487 nan 8.210 nan 0.000 0.557 285 A N 4.577 127.384 122.820 -0.021 0.000 3.051 285 A HA 0.434 4.755 4.320 0.001 0.000 0.187 285 A C 0.947 178.524 177.584 -0.012 0.000 1.690 285 A CA 1.034 53.061 52.037 -0.017 0.000 0.677 285 A CB -0.388 18.603 19.000 -0.015 0.000 1.164 285 A HN 1.111 nan 8.150 nan 0.000 0.473 286 E N -1.163 119.033 120.200 -0.008 0.000 2.221 286 E HA 0.582 4.933 4.350 0.001 0.000 0.268 286 E C -1.432 175.167 176.600 -0.001 0.000 0.933 286 E CA -0.844 55.553 56.400 -0.005 0.000 0.809 286 E CB 1.879 31.576 29.700 -0.005 0.000 1.190 286 E HN 0.109 nan 8.360 nan 0.000 0.406 287 V N 2.556 122.471 119.914 0.001 0.000 2.326 287 V HA 0.422 4.542 4.120 0.001 0.000 0.281 287 V C -0.473 175.622 176.094 0.002 0.000 1.015 287 V CA -0.789 61.514 62.300 0.005 0.000 0.823 287 V CB 0.239 32.068 31.823 0.010 0.000 1.009 287 V HN 0.732 nan 8.190 nan 0.000 0.436 288 R N 1.878 122.378 120.500 0.001 0.000 2.480 288 R HA 0.612 4.953 4.340 0.001 0.000 0.306 288 R C -0.988 175.310 176.300 -0.004 0.000 0.958 288 R CA -0.751 55.347 56.100 -0.002 0.000 0.861 288 R CB 2.040 32.338 30.300 -0.004 0.000 1.171 288 R HN 0.448 nan 8.270 nan 0.000 0.445 289 D N 2.854 123.249 120.400 -0.007 0.000 2.365 289 D HA 0.034 4.675 4.640 0.001 0.000 0.237 289 D C -0.364 175.927 176.300 -0.014 0.000 1.190 289 D CA -0.087 53.906 54.000 -0.012 0.000 0.867 289 D CB 1.083 41.872 40.800 -0.017 0.000 1.050 289 D HN 0.675 nan 8.370 nan 0.000 0.491 290 E N 2.638 122.830 120.200 -0.013 0.000 2.335 290 E HA 0.203 4.553 4.350 0.001 0.000 0.191 290 E C 1.392 177.980 176.600 -0.019 0.000 1.077 290 E CA -0.045 56.346 56.400 -0.014 0.000 1.010 290 E CB -0.015 29.680 29.700 -0.009 0.000 1.141 290 E HN 0.733 nan 8.360 nan 0.000 0.452 291 S N 1.798 117.482 115.700 -0.026 0.000 2.743 291 S HA -0.297 4.173 4.470 0.001 0.000 0.629 291 S C 0.286 174.862 174.600 -0.040 0.000 3.251 291 S CA 1.632 59.810 58.200 -0.037 0.000 3.727 291 S CB -0.549 nan 63.200 nan 0.000 0.334 291 S HN 0.409 nan 8.310 nan 0.000 1.636 292 D N -1.148 119.222 120.400 -0.049 0.000 2.936 292 D HA 0.701 5.342 4.640 0.001 0.000 0.238 292 D C 0.292 176.566 176.300 -0.043 0.000 1.248 292 D CA -0.518 53.452 54.000 -0.050 0.000 0.903 292 D CB 1.166 41.922 40.800 -0.074 0.000 1.544 292 D HN 0.545 nan 8.370 nan 0.000 0.543 293 R N 2.491 122.973 120.500 -0.029 0.000 4.528 293 R HA 0.152 4.493 4.340 0.001 0.000 0.121 293 R C -0.247 176.046 176.300 -0.013 0.000 0.727 293 R CA 0.044 56.132 56.100 -0.021 0.000 0.977 293 R CB 0.337 30.627 30.300 -0.016 0.000 1.506 293 R HN 0.530 nan 8.270 nan 0.000 0.428 294 D N 0.368 120.763 120.400 -0.009 0.000 2.462 294 D HA 0.280 4.921 4.640 0.001 0.000 0.221 294 D C -0.539 175.760 176.300 -0.002 0.000 1.173 294 D CA 0.366 54.365 54.000 -0.002 0.000 0.831 294 D CB 1.101 41.902 40.800 0.001 0.000 1.001 294 D HN 0.477 nan 8.370 nan 0.000 0.499 295 G N 0.649 109.443 108.800 -0.009 0.000 2.343 295 G HA2 0.085 4.046 3.960 0.001 0.000 0.298 295 G HA3 0.085 4.046 3.960 0.001 0.000 0.298 295 G C -1.530 173.361 174.900 -0.016 0.000 1.644 295 G CA -0.914 44.181 45.100 -0.009 0.000 0.958 295 G HN 0.117 nan 8.290 nan 0.000 0.702 296 L N 0.964 122.177 121.223 -0.017 0.000 2.380 296 L HA 0.825 5.166 4.340 0.001 0.000 0.273 296 L C 0.540 177.402 176.870 -0.012 0.000 1.138 296 L CA -0.475 54.351 54.840 -0.023 0.000 0.832 296 L CB 0.631 42.675 42.059 -0.024 0.000 1.124 296 L HN 0.687 nan 8.230 nan 0.000 0.454 297 R N 4.885 125.377 120.500 -0.014 0.000 2.566 297 R HA 0.510 4.851 4.340 0.001 0.000 0.271 297 R C -1.487 174.808 176.300 -0.007 0.000 1.071 297 R CA -0.693 55.403 56.100 -0.007 0.000 0.915 297 R CB 1.341 31.638 30.300 -0.006 0.000 1.228 297 R HN 0.498 nan 8.270 nan 0.000 0.449 301 E N 6.480 126.681 120.200 0.001 0.000 1.802 301 E HA 0.253 4.604 4.350 0.001 0.000 0.265 301 E C -0.890 175.706 176.600 -0.006 0.000 1.168 301 E CA -0.377 56.022 56.400 -0.002 0.000 1.033 301 E CB 0.729 30.427 29.700 -0.004 0.000 1.095 301 E HN 0.533 nan 8.360 nan 0.000 0.436 302 L N 3.628 124.846 121.223 -0.007 0.000 2.334 302 L HA 0.472 4.813 4.340 0.001 0.000 0.277 302 L C 0.431 177.291 176.870 -0.016 0.000 1.075 302 L CA 0.974 55.806 54.840 -0.013 0.000 0.804 302 L CB 1.014 43.065 42.059 -0.014 0.000 1.174 302 L HN 0.604 nan 8.230 nan 0.000 0.438 303 K N 2.373 122.761 120.400 -0.021 0.000 8.167 303 K HA -0.187 4.134 4.320 0.001 0.000 0.419 303 K C 1.034 177.622 176.600 -0.020 0.000 0.949 303 K CA 0.901 57.175 56.287 -0.022 0.000 1.706 303 K CB -1.914 nan 32.500 nan 0.000 0.568 303 K HN 0.812 nan 8.250 nan 0.000 0.799 304 K N -0.094 120.297 120.400 -0.016 0.000 3.495 304 K HA -0.188 4.133 4.320 0.001 0.000 0.288 304 K C -0.522 176.069 176.600 -0.014 0.000 0.908 304 K CA 1.924 58.203 56.287 -0.014 0.000 1.231 304 K CB -0.730 31.761 32.500 -0.015 0.000 1.399 304 K HN 1.006 nan 8.250 nan 0.000 0.465 305 D N -1.617 118.773 120.400 -0.016 0.000 2.419 305 D HA 0.226 4.866 4.640 0.001 0.000 0.194 305 D C -1.311 174.978 176.300 -0.019 0.000 1.096 305 D CA 0.603 54.594 54.000 -0.016 0.000 0.821 305 D CB 1.058 41.849 40.800 -0.015 0.000 3.027 305 D HN 0.316 nan 8.370 nan 0.000 0.479 306 A N 1.898 124.707 122.820 -0.019 0.000 1.852 306 A HA 0.004 4.325 4.320 0.001 0.000 0.247 306 A C 0.029 177.597 177.584 -0.026 0.000 1.259 306 A CA 1.796 53.821 52.037 -0.021 0.000 0.749 306 A CB -2.146 16.842 19.000 -0.020 0.000 1.176 306 A HN 0.901 nan 8.150 nan 0.000 0.290 307 N N 0.588 119.271 118.700 -0.028 0.000 2.321 307 N HA 0.736 5.476 4.740 0.001 0.000 0.299 307 N C -0.110 175.378 175.510 -0.037 0.000 1.048 307 N CA 0.341 53.370 53.050 -0.035 0.000 0.836 307 N CB 1.473 nan 38.487 nan 0.000 1.269 307 N HN 1.200 nan 8.380 nan 0.000 0.486 308 T N -0.312 114.216 114.554 -0.043 0.000 2.860 308 T HA 0.188 4.539 4.350 0.001 0.000 0.299 308 T C 0.193 174.863 174.700 -0.051 0.000 1.045 308 T CA 0.090 62.163 62.100 -0.044 0.000 1.071 308 T CB 0.292 69.133 68.868 -0.045 0.000 0.985 308 T HN 0.537 nan 8.240 nan 0.000 0.537 309 E N 2.658 122.826 120.200 -0.052 0.000 2.451 309 E HA 0.196 4.547 4.350 0.001 0.000 0.194 309 E C 1.488 178.037 176.600 -0.086 0.000 1.027 309 E CA 0.027 56.386 56.400 -0.068 0.000 0.914 309 E CB -0.290 29.373 29.700 -0.061 0.000 1.054 309 E HN 0.596 nan 8.360 nan 0.000 0.461 310 L N -0.361 120.821 121.223 -0.068 0.000 2.509 310 L HA 0.130 4.470 4.340 0.001 0.000 0.222 310 L C 2.315 179.152 176.870 -0.056 0.000 1.123 310 L CA 0.552 55.356 54.840 -0.059 0.000 0.856 310 L CB -0.957 41.078 42.059 -0.040 0.000 0.985 310 L HN 0.080 nan 8.230 nan 0.000 0.456 311 V N -0.757 119.116 119.914 -0.068 0.000 2.453 311 V HA -0.219 3.902 4.120 0.001 0.000 0.247 311 V C 2.568 178.636 176.094 -0.042 0.000 1.048 311 V CA 1.607 63.873 62.300 -0.056 0.000 1.049 311 V CB -0.185 31.598 31.823 -0.067 0.000 0.672 311 V HN 0.660 nan 8.190 nan 0.000 0.457 312 L N 0.894 122.040 121.223 -0.128 0.000 2.131 312 L HA -0.161 4.180 4.340 0.001 0.000 0.210 312 L C 1.941 178.561 176.870 -0.417 0.000 1.092 312 L CA 2.019 56.695 54.840 -0.274 0.000 0.759 312 L CB -0.832 41.003 42.059 -0.373 0.000 0.903 312 L HN 0.384 nan 8.230 nan 0.000 0.435 313 N N -2.562 115.981 118.700 -0.261 0.000 2.459 313 N HA -0.182 4.558 4.740 0.001 0.000 0.181 313 N C 1.364 176.934 175.510 0.101 0.000 1.046 313 N CA 0.853 53.826 53.050 -0.129 0.000 0.904 313 N CB -0.185 38.276 38.487 -0.043 0.000 0.964 313 N HN 0.433 nan 8.380 nan 0.000 0.444 314 Y N 0.104 120.391 120.300 -0.022 0.000 2.397 314 Y HA 0.111 4.662 4.550 0.001 0.000 0.292 314 Y C 1.448 177.412 175.900 0.107 0.000 1.115 314 Y CA 0.532 58.642 58.100 0.017 0.000 1.208 314 Y CB 0.229 38.619 38.460 -0.115 0.000 1.046 314 Y HN -0.052 nan 8.280 nan 0.000 0.552 315 L N -1.074 120.284 121.223 0.225 0.000 2.217 315 L HA -0.137 4.204 4.340 0.001 0.000 0.211 315 L C 1.723 178.805 176.870 0.354 0.000 1.107 315 L CA 1.278 56.261 54.840 0.239 0.000 0.783 315 L CB -0.918 41.263 42.059 0.204 0.000 0.919 315 L HN 0.173 nan 8.230 nan 0.000 0.442 316 F N 0.396 120.388 119.950 0.069 0.000 2.074 316 F HA -0.068 4.460 4.527 0.001 0.000 0.290 316 F C 2.600 178.421 175.800 0.035 0.000 1.118 316 F CA 1.353 59.383 58.000 0.049 0.000 1.199 316 F CB -1.324 37.707 39.000 0.051 0.000 1.012 316 F HN 0.018 nan 8.300 nan 0.000 0.472 317 K N -0.630 119.930 120.400 0.268 0.000 2.097 317 K HA -0.161 4.160 4.320 0.001 0.000 0.206 317 K C 1.997 178.600 176.600 0.005 0.000 1.049 317 K CA 1.853 58.215 56.287 0.124 0.000 0.933 317 K CB -1.601 30.985 32.500 0.144 0.000 0.717 317 K HN 0.360 nan 8.250 nan 0.000 0.442 318 Y N 1.163 121.356 120.300 -0.179 0.000 2.266 318 Y HA 0.067 4.618 4.550 0.001 0.000 0.294 318 Y C 2.160 178.002 175.900 -0.096 0.000 1.127 318 Y CA 1.046 59.016 58.100 -0.217 0.000 1.140 318 Y CB -0.256 37.928 38.460 -0.460 0.000 1.071 318 Y HN 0.383 nan 8.280 nan 0.000 0.525 319 T N -1.796 112.827 114.554 0.117 0.000 2.770 319 T HA 0.074 4.425 4.350 0.001 0.000 0.281 319 T C 0.418 175.142 174.700 0.041 0.000 0.981 319 T CA -0.540 61.606 62.100 0.077 0.000 0.955 319 T CB 0.725 69.649 68.868 0.095 0.000 1.060 319 T HN 0.065 nan 8.240 nan 0.000 0.531 320 D N 0.275 120.687 120.400 0.021 0.000 2.352 320 D HA 0.124 4.764 4.640 0.001 0.000 0.236 320 D C 1.498 177.786 176.300 -0.021 0.000 1.148 320 D CA 0.033 54.029 54.000 -0.007 0.000 0.844 320 D CB -0.125 40.667 40.800 -0.014 0.000 0.933 320 D HN 0.432 nan 8.370 nan 0.000 0.507 321 L N -0.159 121.064 121.223 0.001 0.000 2.275 321 L HA -0.049 4.292 4.340 0.001 0.000 0.215 321 L C 0.828 177.591 176.870 -0.177 0.000 1.119 321 L CA 1.027 55.855 54.840 -0.021 0.000 0.790 321 L CB 0.306 42.428 42.059 0.105 0.000 0.919 321 L HN -0.028 nan 8.230 nan 0.000 0.443 322 Q N 0.098 119.783 119.800 -0.191 0.000 2.271 322 Q HA 0.425 4.766 4.340 0.001 0.000 0.268 322 Q C -1.784 174.149 176.000 -0.111 0.000 1.021 322 Q CA -0.589 55.052 55.803 -0.270 0.000 0.802 322 Q CB 2.414 30.871 28.738 -0.468 0.000 1.282 322 Q HN 0.051 nan 8.270 nan 0.000 0.431 323 I N 2.548 123.076 120.570 -0.069 0.000 2.841 323 I HA 0.374 4.545 4.170 0.001 0.000 0.298 323 I C -1.678 174.460 176.117 0.035 0.000 1.304 323 I CA -0.350 60.941 61.300 -0.016 0.000 1.019 323 I CB 2.364 40.358 38.000 -0.010 0.000 1.282 323 I HN 0.635 nan 8.210 nan 0.000 0.432 324 N N 4.643 123.371 118.700 0.046 0.000 2.497 324 N HA 0.215 4.956 4.740 0.001 0.000 0.271 324 N C -1.667 173.937 175.510 0.156 0.000 1.142 324 N CA 0.159 53.266 53.050 0.094 0.000 0.965 324 N CB 0.329 38.849 38.487 0.054 0.000 1.077 324 N HN 0.476 nan 8.380 nan 0.000 0.462 325 Y N 2.582 122.954 120.300 0.121 0.000 2.369 325 Y HA 0.320 4.871 4.550 0.002 0.000 0.337 325 Y C -0.420 175.647 175.900 0.279 0.000 0.961 325 Y CA -0.717 57.481 58.100 0.163 0.000 1.186 325 Y CB 0.449 39.029 38.460 0.199 0.000 1.139 325 Y HN 0.466 nan 8.280 nan 0.000 0.494 326 N N 6.640 125.252 118.700 -0.147 0.000 2.434 326 N HA 0.213 4.954 4.740 0.001 0.000 0.272 326 N C -1.103 174.404 175.510 -0.006 0.000 1.040 326 N CA -0.073 52.985 53.050 0.014 0.000 0.956 326 N CB 0.715 39.180 38.487 -0.037 0.000 1.108 326 N HN 0.556 nan 8.380 nan 0.000 0.481 327 F N 1.315 121.233 119.950 -0.052 0.000 2.371 327 F HA 0.224 4.752 4.527 0.001 0.000 0.329 327 F C 1.021 176.824 175.800 0.005 0.000 1.107 327 F CA -0.657 57.365 58.000 0.037 0.000 1.137 327 F CB 0.927 40.015 39.000 0.146 0.000 1.214 327 F HN 0.397 nan 8.300 nan 0.000 0.536 328 N N 3.154 121.974 118.700 0.200 0.000 2.969 328 N HA 0.134 4.874 4.740 0.001 0.000 0.230 328 N C -1.512 174.062 175.510 0.105 0.000 1.397 328 N CA -0.297 52.821 53.050 0.114 0.000 0.762 328 N CB 0.481 38.994 38.487 0.043 0.000 1.495 328 N HN 0.479 nan 8.380 nan 0.000 0.583 329 M N 2.618 122.301 119.600 0.138 0.000 2.435 329 M HA 0.342 4.823 4.480 0.001 0.000 0.344 329 M C -0.606 175.731 176.300 0.062 0.000 1.329 329 M CA -0.589 54.776 55.300 0.107 0.000 1.320 329 M CB 0.521 33.208 32.600 0.145 0.000 1.309 329 M HN 0.023 nan 8.290 nan 0.000 0.451 330 V N 2.332 122.269 119.914 0.039 0.000 2.540 330 V HA 0.907 5.028 4.120 0.001 0.000 0.302 330 V C -0.179 175.919 176.094 0.006 0.000 1.035 330 V CA -0.694 61.618 62.300 0.021 0.000 0.873 330 V CB 1.689 33.522 31.823 0.016 0.000 0.992 330 V HN 0.876 nan 8.190 nan 0.000 0.428 331 A N 4.456 127.274 122.820 -0.003 0.000 2.556 331 A HA 0.884 5.205 4.320 0.001 0.000 0.294 331 A C -0.886 176.686 177.584 -0.021 0.000 1.091 331 A CA -0.753 51.273 52.037 -0.019 0.000 0.704 331 A CB 1.282 20.266 19.000 -0.027 0.000 1.300 331 A HN 0.755 nan 8.150 nan 0.000 0.406 332 I N 1.455 122.006 120.570 -0.032 0.000 2.452 332 I HA 0.219 4.389 4.170 0.001 0.000 0.287 332 I C -0.515 175.581 176.117 -0.035 0.000 1.079 332 I CA 0.250 61.532 61.300 -0.031 0.000 1.387 332 I CB 0.705 38.684 38.000 -0.036 0.000 1.404 332 I HN 0.586 nan 8.210 nan 0.000 0.522 333 D N 4.895 125.280 120.400 -0.024 0.000 2.481 333 D HA 0.329 4.970 4.640 0.001 0.000 0.246 333 D C 0.593 176.882 176.300 -0.018 0.000 1.109 333 D CA 0.667 54.654 54.000 -0.023 0.000 0.845 333 D CB 0.870 41.662 40.800 -0.013 0.000 1.160 333 D HN 0.652 nan 8.370 nan 0.000 0.534 334 N N 1.886 120.572 118.700 -0.023 0.000 2.713 334 N HA -0.182 4.559 4.740 0.001 0.000 0.251 334 N C 1.140 176.642 175.510 -0.013 0.000 1.117 334 N CA 2.100 55.141 53.050 -0.016 0.000 0.770 334 N CB -2.487 nan 38.487 nan 0.000 1.137 334 N HN 1.635 nan 8.380 nan 0.000 0.566 335 F N -3.742 116.198 119.950 -0.016 0.000 1.832 335 F HA 0.180 4.708 4.527 0.001 0.000 0.524 335 F C 1.224 177.020 175.800 -0.007 0.000 0.501 335 F CA 1.441 59.434 58.000 -0.011 0.000 2.112 335 F CB -1.653 nan 39.000 nan 0.000 2.943 335 F HN 2.045 nan 8.300 nan 0.000 0.236 336 T N 0.162 114.712 114.554 -0.007 0.000 2.888 336 T HA 0.680 5.031 4.350 0.001 0.000 0.284 336 T C -3.165 171.532 174.700 -0.006 0.000 1.017 336 T CA -1.523 60.575 62.100 -0.003 0.000 1.022 336 T CB 2.397 71.265 68.868 0.000 0.000 1.013 336 T HN 0.373 nan 8.240 nan 0.000 0.465 337 P HA 0.437 nan 4.420 nan 0.000 0.275 337 P C -0.679 176.621 177.300 0.000 0.000 1.228 337 P CA -0.572 62.526 63.100 -0.004 0.000 0.786 337 P CB 0.508 32.207 31.700 -0.001 0.000 0.927 338 R N 1.859 122.359 120.500 0.001 0.000 2.548 338 R HA 0.223 4.564 4.340 0.001 0.000 0.280 338 R C -1.004 175.303 176.300 0.011 0.000 1.061 338 R CA -0.676 55.427 56.100 0.006 0.000 0.915 338 R CB 1.348 31.650 30.300 0.003 0.000 1.210 338 R HN 0.423 nan 8.270 nan 0.000 0.442 339 Q N 3.411 123.221 119.800 0.017 0.000 2.281 339 Q HA 0.229 4.569 4.340 0.001 0.000 0.267 339 Q C -1.205 174.812 176.000 0.028 0.000 1.053 339 Q CA 0.007 55.825 55.803 0.026 0.000 0.905 339 Q CB 1.207 29.963 28.738 0.030 0.000 1.195 339 Q HN 0.423 nan 8.270 nan 0.000 0.398 340 V N 3.335 123.268 119.914 0.032 0.000 2.960 340 V HA 0.919 5.040 4.120 0.001 0.000 0.315 340 V C -0.109 176.010 176.094 0.042 0.000 1.087 340 V CA -0.103 62.214 62.300 0.028 0.000 0.982 340 V CB 2.171 34.002 31.823 0.012 0.000 1.039 340 V HN 0.885 nan 8.190 nan 0.000 0.437 341 G N 2.354 111.172 108.800 0.029 0.000 2.714 341 G HA2 0.493 4.454 3.960 0.001 0.000 0.292 341 G HA3 0.493 4.454 3.960 0.001 0.000 0.292 341 G C 0.254 175.136 174.900 -0.031 0.000 1.308 341 G CA -0.521 44.599 45.100 0.033 0.000 0.964 341 G HN 0.652 nan 8.290 nan 0.000 0.484 342 I N 0.132 120.639 120.570 -0.105 0.000 2.236 342 I HA -0.204 3.967 4.170 0.001 0.000 0.249 342 I C 2.792 178.841 176.117 -0.113 0.000 1.102 342 I CA 1.256 62.418 61.300 -0.229 0.000 1.365 342 I CB 0.000 37.684 38.000 -0.527 0.000 1.051 342 I HN 0.277 nan 8.210 nan 0.000 0.420 343 V N 1.797 121.686 119.914 -0.042 0.000 2.223 343 V HA -0.151 3.969 4.120 0.001 0.000 0.244 343 V C -0.425 175.669 176.094 -0.000 0.000 1.045 343 V CA 2.172 64.470 62.300 -0.003 0.000 1.000 343 V CB -2.513 29.326 31.823 0.026 0.000 0.635 343 V HN 0.355 nan 8.190 nan 0.000 0.445 344 P HA 0.003 nan 4.420 nan 0.000 0.233 344 P C 1.719 179.022 177.300 0.005 0.000 1.167 344 P CA 1.094 64.198 63.100 0.008 0.000 0.770 344 P CB 0.066 31.773 31.700 0.010 0.000 0.837 345 I N -0.394 120.167 120.570 -0.015 0.000 2.202 345 I HA -0.196 3.974 4.170 0.001 0.000 0.242 345 I C 2.502 178.628 176.117 0.015 0.000 1.091 345 I CA 1.226 62.514 61.300 -0.021 0.000 1.368 345 I CB -0.511 37.446 38.000 -0.072 0.000 1.058 345 I HN -0.147 nan 8.210 nan 0.000 0.410 346 L N -0.399 120.825 121.223 0.003 0.000 2.156 346 L HA -0.130 4.211 4.340 0.001 0.000 0.208 346 L C 2.444 179.377 176.870 0.104 0.000 1.095 346 L CA 0.924 55.798 54.840 0.057 0.000 0.770 346 L CB -0.402 41.662 42.059 0.009 0.000 0.914 346 L HN 0.113 nan 8.230 nan 0.000 0.439 347 S N -1.500 114.235 115.700 0.058 0.000 2.515 347 S HA -0.085 4.385 4.470 0.001 0.000 0.231 347 S C 2.060 176.693 174.600 0.056 0.000 0.987 347 S CA 0.889 59.119 58.200 0.050 0.000 0.936 347 S CB 0.077 63.294 63.200 0.028 0.000 0.766 347 S HN 0.274 nan 8.310 nan 0.000 0.528 348 S N -0.698 115.042 115.700 0.067 0.000 2.502 348 S HA 0.192 4.663 4.470 0.001 0.000 0.215 348 S C 1.301 175.954 174.600 0.087 0.000 1.009 348 S CA -0.329 57.905 58.200 0.056 0.000 0.908 348 S CB -0.068 63.150 63.200 0.030 0.000 0.801 348 S HN 0.657 nan 8.310 nan 0.000 0.505 349 Y N 3.097 123.404 120.300 0.011 0.000 2.206 349 Y HA 0.068 4.619 4.550 0.001 0.000 0.292 349 Y C 1.838 177.783 175.900 0.074 0.000 1.123 349 Y CA 1.631 59.751 58.100 0.033 0.000 1.142 349 Y CB -0.411 38.048 38.460 -0.002 0.000 1.006 349 Y HN 0.358 nan 8.280 nan 0.000 0.518 350 I N -0.922 119.642 120.570 -0.010 0.000 2.286 350 I HA -0.114 4.056 4.170 0.001 0.000 0.248 350 I C 2.329 178.428 176.117 -0.032 0.000 1.115 350 I CA 1.657 62.937 61.300 -0.033 0.000 1.392 350 I CB -1.062 36.999 38.000 0.102 0.000 1.065 350 I HN 0.158 nan 8.210 nan 0.000 0.418 351 A N 0.899 123.724 122.820 0.008 0.000 1.902 351 A HA -0.261 4.060 4.320 0.001 0.000 0.217 351 A C 2.491 180.058 177.584 -0.029 0.000 1.181 351 A CA 1.889 53.934 52.037 0.014 0.000 0.623 351 A CB -1.367 17.653 19.000 0.034 0.000 0.818 351 A HN 0.725 nan 8.150 nan 0.000 0.443 352 H N -0.675 118.302 119.070 -0.156 0.000 2.326 352 H HA -0.026 4.531 4.556 0.001 0.000 0.301 352 H C 2.187 177.381 175.328 -0.225 0.000 1.081 352 H CA 1.239 57.179 56.048 -0.180 0.000 1.334 352 H CB -0.037 29.610 29.762 -0.193 0.000 1.385 352 H HN 0.299 nan 8.280 nan 0.000 0.504 353 R N 0.687 120.940 120.500 -0.413 0.000 2.120 353 R HA -0.132 4.209 4.340 0.001 0.000 0.234 353 R C 2.631 178.758 176.300 -0.288 0.000 1.123 353 R CA 1.434 57.283 56.100 -0.420 0.000 0.975 353 R CB -0.275 29.763 30.300 -0.437 0.000 0.866 353 R HN 0.566 nan 8.270 nan 0.000 0.446 354 R N 0.344 120.704 120.500 -0.234 0.000 2.115 354 R HA -0.054 4.287 4.340 0.001 0.000 0.226 354 R C 1.518 177.696 176.300 -0.204 0.000 1.100 354 R CA 1.251 57.211 56.100 -0.233 0.000 0.980 354 R CB -0.159 29.976 30.300 -0.274 0.000 0.875 354 R HN -0.048 nan 8.270 nan 0.000 0.445 355 E N 0.656 120.737 120.200 -0.197 0.000 2.152 355 E HA -0.047 4.304 4.350 0.001 0.000 0.192 355 E C 1.887 178.376 176.600 -0.185 0.000 0.983 355 E CA 1.011 57.315 56.400 -0.161 0.000 0.818 355 E CB 0.110 29.736 29.700 -0.125 0.000 0.758 355 E HN 0.173 nan 8.360 nan 0.000 0.467 356 V N 0.271 120.016 119.914 -0.281 0.000 2.379 356 V HA -0.175 3.946 4.120 0.001 0.000 0.245 356 V C 2.079 178.076 176.094 -0.161 0.000 1.044 356 V CA 1.362 63.507 62.300 -0.258 0.000 1.036 356 V CB -0.272 31.323 31.823 -0.380 0.000 0.664 356 V HN 0.259 nan 8.190 nan 0.000 0.453 357 I N -0.814 119.662 120.570 -0.157 0.000 2.286 357 I HA -0.172 3.999 4.170 0.001 0.000 0.245 357 I C 2.253 178.320 176.117 -0.084 0.000 1.104 357 I CA 0.923 62.159 61.300 -0.107 0.000 1.397 357 I CB -0.280 37.654 38.000 -0.111 0.000 1.072 357 I HN 0.244 nan 8.210 nan 0.000 0.417 358 L N 0.759 121.921 121.223 -0.103 0.000 2.131 358 L HA -0.134 4.207 4.340 0.001 0.000 0.210 358 L C 2.564 179.410 176.870 -0.039 0.000 1.092 358 L CA 1.955 56.748 54.840 -0.077 0.000 0.759 358 L CB -1.223 40.781 42.059 -0.093 0.000 0.903 358 L HN 0.206 nan 8.230 nan 0.000 0.435 359 A N -0.919 121.877 122.820 -0.041 0.000 1.898 359 A HA -0.177 4.144 4.320 0.001 0.000 0.214 359 A C 2.490 180.097 177.584 0.038 0.000 1.183 359 A CA 1.223 53.259 52.037 -0.002 0.000 0.622 359 A CB -0.455 18.529 19.000 -0.026 0.000 0.824 359 A HN 0.369 nan 8.150 nan 0.000 0.444 360 R N 0.075 120.576 120.500 0.002 0.000 2.091 360 R HA -0.125 4.216 4.340 0.001 0.000 0.238 360 R C 2.123 178.476 176.300 0.089 0.000 1.136 360 R CA 2.082 58.199 56.100 0.028 0.000 0.959 360 R CB -0.316 29.977 30.300 -0.012 0.000 0.856 360 R HN 0.456 nan 8.270 nan 0.000 0.437 361 S N 0.268 115.995 115.700 0.045 0.000 2.357 361 S HA -0.041 4.430 4.470 0.001 0.000 0.221 361 S C 1.845 176.476 174.600 0.052 0.000 1.031 361 S CA 1.072 59.295 58.200 0.039 0.000 0.982 361 S CB -0.204 62.997 63.200 0.003 0.000 0.853 361 S HN 0.401 nan 8.310 nan 0.000 0.458 362 R N -0.096 120.435 120.500 0.052 0.000 2.105 362 R HA -0.062 4.279 4.340 0.001 0.000 0.239 362 R C 2.053 178.394 176.300 0.069 0.000 1.135 362 R CA 1.439 57.566 56.100 0.045 0.000 0.967 362 R CB -0.393 29.931 30.300 0.040 0.000 0.861 362 R HN 0.414 nan 8.270 nan 0.000 0.442 363 F N 1.679 121.618 119.950 -0.019 0.000 2.163 363 F HA -0.148 4.379 4.527 0.001 0.000 0.297 363 F C 1.724 177.518 175.800 -0.011 0.000 1.094 363 F CA 1.485 59.476 58.000 -0.014 0.000 1.290 363 F CB 0.083 39.076 39.000 -0.012 0.000 1.017 363 F HN -0.064 nan 8.300 nan 0.000 0.483 364 D N 0.009 120.501 120.400 0.153 0.000 2.234 364 D HA -0.130 4.511 4.640 0.001 0.000 0.205 364 D C 2.068 178.355 176.300 -0.022 0.000 0.962 364 D CA 0.631 54.670 54.000 0.064 0.000 0.855 364 D CB -0.170 40.699 40.800 0.115 0.000 0.951 364 D HN 0.337 nan 8.370 nan 0.000 0.500 365 K N 0.994 121.380 120.400 -0.022 0.000 2.026 365 K HA -0.145 4.176 4.320 0.001 0.000 0.208 365 K C 1.987 178.546 176.600 -0.068 0.000 1.048 365 K CA 0.930 57.198 56.287 -0.033 0.000 0.929 365 K CB 0.220 32.707 32.500 -0.023 0.000 0.713 365 K HN -0.125 nan 8.250 nan 0.000 0.439 366 E N 1.132 121.263 120.200 -0.115 0.000 2.072 366 E HA -0.214 4.137 4.350 0.001 0.000 0.191 366 E C 1.862 178.349 176.600 -0.188 0.000 0.985 366 E CA 1.236 57.541 56.400 -0.158 0.000 0.801 366 E CB 0.074 29.647 29.700 -0.212 0.000 0.750 366 E HN 0.231 nan 8.360 nan 0.000 0.452 367 K N -0.205 120.044 120.400 -0.252 0.000 2.148 367 K HA -0.059 4.262 4.320 0.001 0.000 0.204 367 K C 1.846 178.390 176.600 -0.094 0.000 1.050 367 K CA 1.025 57.184 56.287 -0.213 0.000 0.942 367 K CB -0.017 32.342 32.500 -0.235 0.000 0.724 367 K HN 0.061 nan 8.250 nan 0.000 0.446 368 A N 0.579 123.360 122.820 -0.064 0.000 2.021 368 A HA -0.031 4.289 4.320 0.001 0.000 0.216 368 A C 1.611 179.185 177.584 -0.016 0.000 1.163 368 A CA 0.752 52.774 52.037 -0.026 0.000 0.676 368 A CB -0.082 18.911 19.000 -0.012 0.000 0.818 368 A HN 0.352 nan 8.150 nan 0.000 0.453 369 E N -0.345 119.837 120.200 -0.029 0.000 2.112 369 E HA -0.092 4.259 4.350 0.001 0.000 0.190 369 E C 2.111 178.712 176.600 0.002 0.000 0.979 369 E CA 1.022 57.414 56.400 -0.014 0.000 0.814 369 E CB 0.015 29.695 29.700 -0.033 0.000 0.762 369 E HN 0.338 nan 8.360 nan 0.000 0.460 370 K N 0.360 120.745 120.400 -0.026 0.000 2.147 370 K HA -0.033 4.287 4.320 0.001 0.000 0.205 370 K C 2.053 178.672 176.600 0.033 0.000 1.049 370 K CA 0.790 57.071 56.287 -0.011 0.000 0.936 370 K CB -0.153 32.315 32.500 -0.053 0.000 0.722 370 K HN 0.083 nan 8.250 nan 0.000 0.446 371 R N -0.099 120.411 120.500 0.016 0.000 2.080 371 R HA 0.152 4.493 4.340 0.001 0.000 0.222 371 R C 2.279 178.600 176.300 0.034 0.000 1.107 371 R CA 0.841 56.953 56.100 0.020 0.000 0.980 371 R CB -0.782 29.521 30.300 0.005 0.000 0.879 371 R HN 0.271 nan 8.270 nan 0.000 0.439 372 L N 0.762 122.009 121.223 0.040 0.000 2.013 372 L HA -0.242 4.098 4.340 0.001 0.000 0.212 372 L C 2.332 179.243 176.870 0.067 0.000 1.073 372 L CA 2.364 57.230 54.840 0.044 0.000 0.753 372 L CB -0.939 41.145 42.059 0.042 0.000 0.890 372 L HN 0.283 nan 8.230 nan 0.000 0.432 373 H N -0.575 118.496 119.070 0.002 0.000 2.289 373 H HA -0.219 4.337 4.556 0.001 0.000 0.294 373 H C 2.115 177.457 175.328 0.024 0.000 1.095 373 H CA 2.724 58.781 56.048 0.015 0.000 1.256 373 H CB -0.344 29.424 29.762 0.009 0.000 1.359 373 H HN 0.463 nan 8.280 nan 0.000 0.487 374 I N -0.612 119.930 120.570 -0.047 0.000 2.226 374 I HA -0.252 3.919 4.170 0.001 0.000 0.245 374 I C 2.379 178.436 176.117 -0.101 0.000 1.100 374 I CA 1.151 62.386 61.300 -0.108 0.000 1.374 374 I CB -0.237 37.747 38.000 -0.026 0.000 1.057 374 I HN 0.175 nan 8.210 nan 0.000 0.413 375 V N 0.619 120.503 119.914 -0.049 0.000 2.407 375 V HA -0.263 3.858 4.120 0.001 0.000 0.248 375 V C 2.307 178.381 176.094 -0.034 0.000 1.055 375 V CA 1.825 64.104 62.300 -0.035 0.000 1.049 375 V CB -0.708 31.108 31.823 -0.012 0.000 0.662 375 V HN 0.443 nan 8.190 nan 0.000 0.455 376 E N 0.379 120.556 120.200 -0.037 0.000 2.106 376 E HA -0.135 4.216 4.350 0.001 0.000 0.192 376 E C 2.322 178.922 176.600 -0.000 0.000 0.984 376 E CA 1.197 57.586 56.400 -0.018 0.000 0.806 376 E CB -0.404 29.289 29.700 -0.012 0.000 0.750 376 E HN 0.654 nan 8.360 nan 0.000 0.458 377 G N 0.583 109.361 108.800 -0.035 0.000 2.430 377 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 377 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 377 G C 1.417 176.316 174.900 -0.001 0.000 1.146 377 G CA 0.123 45.274 45.100 0.085 0.000 0.793 377 G HN 0.057 nan 8.290 nan 0.000 0.537 378 L N 0.792 121.974 121.223 -0.069 0.000 2.376 378 L HA 0.159 4.499 4.340 0.001 0.000 0.219 378 L C 2.387 179.239 176.870 -0.030 0.000 1.133 378 L CA 0.547 55.339 54.840 -0.079 0.000 0.816 378 L CB -0.100 41.910 42.059 -0.082 0.000 0.933 378 L HN 0.105 nan 8.230 nan 0.000 0.449 379 I N -1.278 119.291 120.570 -0.001 0.000 2.406 379 I HA -0.161 4.010 4.170 0.001 0.000 0.249 379 I C 2.691 178.829 176.117 0.035 0.000 1.122 379 I CA 0.648 61.955 61.300 0.012 0.000 1.431 379 I CB -1.013 36.994 38.000 0.012 0.000 1.087 379 I HN 0.126 nan 8.210 nan 0.000 0.424 380 R N 0.806 121.352 120.500 0.078 0.000 2.073 380 R HA -0.074 4.266 4.340 0.001 0.000 0.234 380 R C 2.326 178.704 176.300 0.129 0.000 1.134 380 R CA 1.320 57.496 56.100 0.128 0.000 0.952 380 R CB -1.657 28.791 30.300 0.246 0.000 0.850 380 R HN 0.576 nan 8.270 nan 0.000 0.433 381 V N -1.338 118.637 119.914 0.101 0.000 3.444 381 V HA 0.135 4.256 4.120 0.001 0.000 0.271 381 V C 1.740 177.839 176.094 0.008 0.000 1.188 381 V CA 1.535 63.858 62.300 0.038 0.000 1.168 381 V CB -0.665 31.108 31.823 -0.083 0.000 0.810 381 V HN 0.359 nan 8.190 nan 0.000 0.500 382 I N 1.235 121.811 120.570 0.010 0.000 3.265 382 I HA -0.043 4.128 4.170 0.001 0.000 0.282 382 I C 2.604 178.728 176.117 0.011 0.000 1.207 382 I CA 1.109 62.410 61.300 0.002 0.000 1.449 382 I CB 0.173 38.170 38.000 -0.004 0.000 1.121 382 I HN 0.497 nan 8.210 nan 0.000 0.442 383 S N 1.751 117.465 115.700 0.022 0.000 2.377 383 S HA -0.032 4.438 4.470 0.001 0.000 0.223 383 S C 1.463 176.075 174.600 0.021 0.000 1.030 383 S CA 0.344 58.556 58.200 0.020 0.000 0.970 383 S CB -0.532 62.681 63.200 0.022 0.000 0.830 383 S HN 0.493 nan 8.310 nan 0.000 0.473 384 I N -0.640 119.950 120.570 0.033 0.000 3.478 384 I HA 0.436 4.607 4.170 0.001 0.000 0.347 384 I C 1.153 177.287 176.117 0.027 0.000 1.443 384 I CA -0.474 60.846 61.300 0.033 0.000 1.097 384 I CB -0.026 38.001 38.000 0.046 0.000 1.598 384 I HN 0.129 nan 8.210 nan 0.000 0.474 385 L N 0.946 122.178 121.223 0.015 0.000 1.971 385 L HA -0.226 4.114 4.340 0.001 0.000 0.215 385 L C 1.823 178.695 176.870 0.003 0.000 1.072 385 L CA 2.212 57.055 54.840 0.004 0.000 0.758 385 L CB -0.115 41.944 42.059 -0.001 0.000 0.889 385 L HN 0.444 nan 8.230 nan 0.000 0.433 386 D N -0.973 119.430 120.400 0.004 0.000 2.263 386 D HA -0.181 4.459 4.640 0.001 0.000 0.208 386 D C 1.977 178.280 176.300 0.006 0.000 0.971 386 D CA 0.867 54.869 54.000 0.003 0.000 0.867 386 D CB 0.101 40.903 40.800 0.003 0.000 0.929 386 D HN 0.363 nan 8.370 nan 0.000 0.492 387 E N -0.308 119.899 120.200 0.011 0.000 2.122 387 E HA -0.008 4.343 4.350 0.001 0.000 0.190 387 E C 1.832 178.443 176.600 0.018 0.000 0.977 387 E CA 0.148 56.557 56.400 0.015 0.000 0.820 387 E CB -0.034 29.678 29.700 0.020 0.000 0.770 387 E HN 0.063 nan 8.360 nan 0.000 0.462 388 V N 0.743 120.669 119.914 0.020 0.000 3.306 388 V HA -0.079 4.042 4.120 0.001 0.000 0.264 388 V C 1.369 177.462 176.094 -0.003 0.000 1.149 388 V CA 0.605 62.915 62.300 0.016 0.000 1.143 388 V CB -0.158 31.677 31.823 0.020 0.000 0.767 388 V HN 0.237 nan 8.190 nan 0.000 0.476 389 I N 0.643 121.210 120.570 -0.004 0.000 2.233 389 I HA -0.053 4.118 4.170 0.001 0.000 0.243 389 I C 2.622 178.735 176.117 -0.006 0.000 1.093 389 I CA 1.819 63.113 61.300 -0.010 0.000 1.380 389 I CB -1.495 36.500 38.000 -0.008 0.000 1.067 389 I HN 0.366 nan 8.210 nan 0.000 0.413 390 A N 0.138 122.958 122.820 -0.001 0.000 2.014 390 A HA -0.134 4.187 4.320 0.001 0.000 0.218 390 A C 2.245 179.830 177.584 0.002 0.000 1.163 390 A CA 0.870 52.907 52.037 0.001 0.000 0.652 390 A CB -0.647 18.355 19.000 0.003 0.000 0.808 390 A HN 0.349 nan 8.150 nan 0.000 0.449 391 L N -0.181 121.046 121.223 0.005 0.000 2.093 391 L HA -0.010 4.331 4.340 0.001 0.000 0.208 391 L C 2.095 178.967 176.870 0.003 0.000 1.085 391 L CA 1.579 56.424 54.840 0.009 0.000 0.755 391 L CB -0.279 41.792 42.059 0.020 0.000 0.904 391 L HN 0.425 nan 8.230 nan 0.000 0.435 392 I N -1.424 119.143 120.570 -0.005 0.000 2.406 392 I HA -0.180 3.991 4.170 0.001 0.000 0.249 392 I C 2.513 178.624 176.117 -0.010 0.000 1.122 392 I CA 0.635 61.928 61.300 -0.012 0.000 1.431 392 I CB -0.243 37.743 38.000 -0.025 0.000 1.087 392 I HN 0.150 nan 8.210 nan 0.000 0.424 393 R N 0.965 121.460 120.500 -0.008 0.000 2.075 393 R HA -0.034 4.306 4.340 0.001 0.000 0.232 393 R C 2.069 178.366 176.300 -0.004 0.000 1.126 393 R CA 1.430 57.526 56.100 -0.007 0.000 0.963 393 R CB -0.310 29.987 30.300 -0.006 0.000 0.858 393 R HN 0.293 nan 8.270 nan 0.000 0.435 394 A N 0.295 123.114 122.820 -0.002 0.000 2.276 394 A HA 0.128 4.448 4.320 0.001 0.000 0.212 394 A C 0.332 177.916 177.584 0.000 0.000 1.230 394 A CA 0.157 52.194 52.037 -0.000 0.000 0.844 394 A CB 0.068 19.069 19.000 0.002 0.000 0.860 394 A HN 0.108 nan 8.150 nan 0.000 0.486 395 S N -1.189 114.511 115.700 -0.001 0.000 2.719 395 S HA 0.424 4.895 4.470 0.001 0.000 0.285 395 S C 0.797 175.395 174.600 -0.002 0.000 1.137 395 S CA -0.401 57.799 58.200 -0.001 0.000 1.012 395 S CB 1.236 64.435 63.200 -0.002 0.000 1.134 395 S HN 0.438 nan 8.310 nan 0.000 0.544 396 E N 0.546 120.745 120.200 -0.002 0.000 2.176 396 E HA 0.187 4.538 4.350 0.001 0.000 0.194 396 E C 0.377 176.975 176.600 -0.004 0.000 0.947 396 E CA 0.444 56.842 56.400 -0.002 0.000 0.960 396 E CB 0.115 29.815 29.700 -0.001 0.000 1.002 396 E HN 0.737 nan 8.360 nan 0.000 0.479 397 N N -1.731 116.967 118.700 -0.003 0.000 2.989 397 N HA 0.169 4.910 4.740 0.001 0.000 0.338 397 N C 0.559 176.065 175.510 -0.007 0.000 1.369 397 N CA -0.492 52.555 53.050 -0.005 0.000 0.794 397 N CB 0.690 39.175 38.487 -0.004 0.000 1.359 397 N HN -0.146 nan 8.380 nan 0.000 0.609 398 K N -1.088 119.306 120.400 -0.009 0.000 2.057 398 K HA 0.100 4.421 4.320 0.001 0.000 0.206 398 K C 1.888 178.482 176.600 -0.009 0.000 1.050 398 K CA 1.303 57.583 56.287 -0.012 0.000 0.935 398 K CB -1.385 31.107 32.500 -0.013 0.000 0.715 398 K HN 0.596 nan 8.250 nan 0.000 0.439 399 A N 0.165 122.983 122.820 -0.004 0.000 2.014 399 A HA -0.029 4.291 4.320 0.001 0.000 0.218 399 A C 1.874 179.459 177.584 0.003 0.000 1.163 399 A CA 1.796 53.833 52.037 0.000 0.000 0.652 399 A CB -0.565 18.436 19.000 0.002 0.000 0.808 399 A HN 0.623 nan 8.150 nan 0.000 0.449 400 D N -1.355 119.045 120.400 0.001 0.000 2.336 400 D HA 0.358 4.999 4.640 0.001 0.000 0.229 400 D C 1.280 177.582 176.300 0.004 0.000 1.061 400 D CA 0.767 54.770 54.000 0.004 0.000 0.875 400 D CB 0.093 40.894 40.800 0.002 0.000 0.904 400 D HN 0.357 nan 8.370 nan 0.000 0.525 401 A N -0.521 122.299 122.820 0.001 0.000 1.997 401 A HA 0.152 4.472 4.320 0.001 0.000 0.198 401 A C 1.944 179.529 177.584 0.002 0.000 1.449 401 A CA -0.063 51.972 52.037 -0.002 0.000 0.908 401 A CB 0.146 19.138 19.000 -0.014 0.000 0.984 401 A HN -0.006 nan 8.150 nan 0.000 0.487 402 K N 0.034 120.434 120.400 -0.000 0.000 2.026 402 K HA -0.134 4.186 4.320 0.001 0.000 0.208 402 K C 1.842 178.461 176.600 0.031 0.000 1.048 402 K CA 1.766 58.057 56.287 0.007 0.000 0.929 402 K CB -0.058 32.443 32.500 0.001 0.000 0.713 402 K HN 0.467 nan 8.250 nan 0.000 0.439 403 E N 0.577 120.792 120.200 0.026 0.000 2.358 403 E HA -0.105 4.245 4.350 0.001 0.000 0.195 403 E C 1.304 177.926 176.600 0.036 0.000 1.010 403 E CA 0.439 56.858 56.400 0.032 0.000 0.856 403 E CB 0.122 29.835 29.700 0.021 0.000 0.795 403 E HN 0.121 nan 8.360 nan 0.000 0.504 404 N N -0.194 118.527 118.700 0.035 0.000 2.461 404 N HA 0.001 4.741 4.740 0.001 0.000 0.188 404 N C -0.081 175.466 175.510 0.061 0.000 1.134 404 N CA 0.235 53.307 53.050 0.036 0.000 0.878 404 N CB 0.203 38.705 38.487 0.025 0.000 0.972 404 N HN 0.153 nan 8.380 nan 0.000 0.456 405 L N 0.502 121.779 121.223 0.090 0.000 2.990 405 L HA 0.145 4.486 4.340 0.001 0.000 0.231 405 L C 1.498 178.477 176.870 0.182 0.000 1.341 405 L CA -0.233 54.714 54.840 0.178 0.000 1.208 405 L CB 0.156 42.339 42.059 0.206 0.000 1.571 405 L HN -0.036 nan 8.230 nan 0.000 0.453 406 K N 0.011 120.463 120.400 0.087 0.000 2.211 406 K HA 0.073 4.394 4.320 0.001 0.000 0.201 406 K C 0.700 177.290 176.600 -0.016 0.000 1.052 406 K CA 0.878 57.184 56.287 0.032 0.000 0.973 406 K CB 0.210 32.721 32.500 0.018 0.000 0.766 406 K HN 0.390 nan 8.250 nan 0.000 0.466 410 D N 2.067 122.157 120.400 -0.517 0.000 2.380 410 D HA 0.511 5.151 4.640 0.001 0.000 0.230 410 D C -1.007 175.082 176.300 -0.352 0.000 1.154 410 D CA 0.476 54.273 54.000 -0.339 0.000 0.859 410 D CB 0.505 41.213 40.800 -0.152 0.000 1.045 410 D HN 0.390 nan 8.370 nan 0.000 0.495 411 F N 0.453 120.406 119.950 0.005 0.000 2.408 411 F HA 0.262 4.789 4.527 0.001 0.000 0.325 411 F C 1.589 177.415 175.800 0.043 0.000 1.082 411 F CA -0.779 57.225 58.000 0.007 0.000 1.032 411 F CB 1.272 40.262 39.000 -0.017 0.000 1.259 411 F HN 0.098 nan 8.300 nan 0.000 0.503 412 T N -2.904 111.840 114.554 0.315 0.000 2.923 412 T HA 0.233 4.584 4.350 0.001 0.000 0.281 412 T C 0.835 175.625 174.700 0.151 0.000 0.995 412 T CA -0.723 61.508 62.100 0.217 0.000 0.985 412 T CB 1.500 70.525 68.868 0.262 0.000 1.114 412 T HN 0.518 nan 8.240 nan 0.000 0.548 413 E N 0.787 121.045 120.200 0.096 0.000 2.097 413 E HA -0.170 4.181 4.350 0.001 0.000 0.196 413 E C 2.055 178.683 176.600 0.047 0.000 1.000 413 E CA 1.664 58.099 56.400 0.057 0.000 0.804 413 E CB -0.021 29.701 29.700 0.036 0.000 0.740 413 E HN 0.851 nan 8.360 nan 0.000 0.454 414 E N -0.166 120.074 120.200 0.067 0.000 2.318 414 E HA -0.119 4.232 4.350 0.001 0.000 0.193 414 E C 1.938 178.568 176.600 0.051 0.000 0.998 414 E CA 0.425 56.858 56.400 0.055 0.000 0.859 414 E CB -0.306 29.433 29.700 0.064 0.000 0.812 414 E HN 0.268 nan 8.360 nan 0.000 0.492 415 Q N 0.571 120.423 119.800 0.087 0.000 2.096 415 Q HA 0.080 4.420 4.340 0.001 0.000 0.197 415 Q C 2.074 177.988 176.000 -0.142 0.000 0.964 415 Q CA 1.179 56.972 55.803 -0.017 0.000 0.838 415 Q CB 0.020 28.771 28.738 0.021 0.000 0.906 415 Q HN 0.348 nan 8.270 nan 0.000 0.444 416 A N 0.263 123.035 122.820 -0.080 0.000 2.016 416 A HA -0.154 4.166 4.320 0.001 0.000 0.217 416 A C 1.753 179.269 177.584 -0.113 0.000 1.162 416 A CA 1.408 53.358 52.037 -0.144 0.000 0.662 416 A CB -0.334 18.655 19.000 -0.019 0.000 0.812 416 A HN 0.401 nan 8.150 nan 0.000 0.450 417 E N 0.706 120.868 120.200 -0.063 0.000 2.047 417 E HA -0.064 4.287 4.350 0.001 0.000 0.191 417 E C 1.914 178.469 176.600 -0.076 0.000 0.987 417 E CA 1.616 57.985 56.400 -0.052 0.000 0.799 417 E CB -0.464 29.221 29.700 -0.025 0.000 0.752 417 E HN 0.429 nan 8.360 nan 0.000 0.449 418 A N 0.108 122.874 122.820 -0.089 0.000 2.070 418 A HA -0.070 4.251 4.320 0.001 0.000 0.220 418 A C 2.177 179.676 177.584 -0.143 0.000 1.159 418 A CA 1.283 53.258 52.037 -0.103 0.000 0.656 418 A CB -0.575 18.368 19.000 -0.095 0.000 0.800 418 A HN 0.384 nan 8.150 nan 0.000 0.453 419 I N -0.286 120.170 120.570 -0.189 0.000 2.585 419 I HA -0.113 4.058 4.170 0.001 0.000 0.254 419 I C 2.339 178.364 176.117 -0.154 0.000 1.129 419 I CA 1.070 62.241 61.300 -0.215 0.000 1.455 419 I CB -0.075 37.723 38.000 -0.337 0.000 1.111 419 I HN 0.267 nan 8.210 nan 0.000 0.433 420 V N -1.609 118.229 119.914 -0.126 0.000 2.719 420 V HA -0.053 4.068 4.120 0.001 0.000 0.252 420 V C 1.663 177.708 176.094 -0.083 0.000 1.065 420 V CA 1.556 63.801 62.300 -0.092 0.000 1.086 420 V CB -1.356 30.426 31.823 -0.069 0.000 0.700 420 V HN 0.529 nan 8.190 nan 0.000 0.467 421 T N -0.970 113.532 114.554 -0.088 0.000 3.240 421 T HA 0.587 4.938 4.350 0.001 0.000 0.248 421 T C -0.393 174.245 174.700 -0.104 0.000 0.929 421 T CA -0.254 61.798 62.100 -0.080 0.000 0.939 421 T CB -0.081 68.751 68.868 -0.061 0.000 1.114 421 T HN 0.275 nan 8.240 nan 0.000 0.558 422 L N 1.569 122.717 121.223 -0.126 0.000 2.346 422 L HA 0.559 4.900 4.340 0.001 0.000 0.276 422 L C -0.373 176.380 176.870 -0.194 0.000 1.006 422 L CA -0.475 54.265 54.840 -0.166 0.000 0.817 422 L CB 2.270 44.235 42.059 -0.157 0.000 1.272 422 L HN 0.264 nan 8.230 nan 0.000 0.421 423 Q N 2.808 122.424 119.800 -0.307 0.000 2.221 423 Q HA 0.309 4.650 4.340 0.001 0.000 0.242 423 Q C 0.713 176.528 176.000 -0.309 0.000 0.940 423 Q CA -0.750 54.851 55.803 -0.336 0.000 0.896 423 Q CB 1.050 29.489 28.738 -0.499 0.000 1.226 423 Q HN 0.489 nan 8.270 nan 0.000 0.463 424 L N 1.088 122.213 121.223 -0.163 0.000 2.129 424 L HA -0.227 4.114 4.340 0.001 0.000 0.212 424 L C 2.153 179.009 176.870 -0.023 0.000 1.087 424 L CA 2.013 56.812 54.840 -0.068 0.000 0.757 424 L CB -1.288 40.768 42.059 -0.006 0.000 0.896 424 L HN 0.854 nan 8.230 nan 0.000 0.434 425 Y N -0.788 119.505 120.300 -0.013 0.000 2.352 425 Y HA -0.115 4.435 4.550 0.001 0.000 0.292 425 Y C 2.525 178.418 175.900 -0.012 0.000 1.136 425 Y CA 0.508 58.601 58.100 -0.011 0.000 1.227 425 Y CB -1.373 37.081 38.460 -0.010 0.000 0.991 425 Y HN -0.166 nan 8.280 nan 0.000 0.545 426 R N 0.141 120.515 120.500 -0.209 0.000 2.316 426 R HA 0.129 4.470 4.340 0.001 0.000 0.202 426 R C 1.485 177.760 176.300 -0.042 0.000 1.029 426 R CA 0.835 56.867 56.100 -0.112 0.000 1.018 426 R CB -1.137 29.015 30.300 -0.247 0.000 0.888 426 R HN 0.425 nan 8.270 nan 0.000 0.471 427 L N 1.007 122.211 121.223 -0.031 0.000 2.741 427 L HA 0.276 4.616 4.340 0.001 0.000 0.237 427 L C 1.002 177.879 176.870 0.011 0.000 1.178 427 L CA 0.506 55.336 54.840 -0.016 0.000 0.973 427 L CB -0.701 41.340 42.059 -0.030 0.000 1.255 427 L HN 0.612 nan 8.230 nan 0.000 0.498 428 T N -4.686 109.889 114.554 0.035 0.000 2.881 428 T HA 0.202 4.553 4.350 0.001 0.000 0.278 428 T C 1.173 175.891 174.700 0.029 0.000 0.982 428 T CA 0.157 62.279 62.100 0.038 0.000 0.989 428 T CB 0.988 69.891 68.868 0.058 0.000 1.058 428 T HN 0.146 nan 8.240 nan 0.000 0.529 429 N N 0.674 119.387 118.700 0.023 0.000 2.018 429 N HA -0.176 4.565 4.740 0.001 0.000 0.196 429 N C 1.814 177.336 175.510 0.019 0.000 1.043 429 N CA 2.559 55.620 53.050 0.017 0.000 0.856 429 N CB -0.796 37.699 38.487 0.014 0.000 1.042 429 N HN 0.742 nan 8.380 nan 0.000 0.423 430 T N -1.118 113.450 114.554 0.023 0.000 2.821 430 T HA -0.087 4.264 4.350 0.001 0.000 0.267 430 T C 1.117 175.835 174.700 0.030 0.000 1.046 430 T CA 1.482 63.596 62.100 0.023 0.000 1.139 430 T CB -0.437 68.443 68.868 0.020 0.000 0.871 430 T HN 0.298 nan 8.240 nan 0.000 0.454 431 D N 0.020 120.447 120.400 0.045 0.000 2.363 431 D HA 0.059 4.700 4.640 0.001 0.000 0.226 431 D C 1.651 177.969 176.300 0.031 0.000 1.020 431 D CA 0.104 54.137 54.000 0.055 0.000 0.892 431 D CB 0.143 41.005 40.800 0.103 0.000 0.900 431 D HN 0.182 nan 8.370 nan 0.000 0.531 432 V N -0.502 119.424 119.914 0.020 0.000 2.922 432 V HA 0.038 4.159 4.120 0.001 0.000 0.242 432 V C 2.382 178.482 176.094 0.010 0.000 1.094 432 V CA 1.155 63.460 62.300 0.009 0.000 1.106 432 V CB 0.150 31.977 31.823 0.006 0.000 0.799 432 V HN 0.210 nan 8.190 nan 0.000 0.474 433 V N -0.559 119.362 119.914 0.013 0.000 2.453 433 V HA -0.105 4.016 4.120 0.001 0.000 0.247 433 V C 2.453 178.555 176.094 0.012 0.000 1.048 433 V CA 2.734 65.041 62.300 0.011 0.000 1.049 433 V CB -0.306 31.524 31.823 0.011 0.000 0.672 433 V HN 0.243 nan 8.190 nan 0.000 0.457 434 V N -1.046 118.877 119.914 0.016 0.000 2.667 434 V HA -0.127 3.994 4.120 0.001 0.000 0.252 434 V C 2.353 178.456 176.094 0.015 0.000 1.065 434 V CA 1.824 64.134 62.300 0.017 0.000 1.083 434 V CB 0.423 32.260 31.823 0.022 0.000 0.692 434 V HN 0.624 nan 8.190 nan 0.000 0.468 435 L N -0.455 120.776 121.223 0.013 0.000 2.240 435 L HA -0.039 4.302 4.340 0.001 0.000 0.211 435 L C 2.377 179.250 176.870 0.005 0.000 1.106 435 L CA 1.712 56.556 54.840 0.007 0.000 0.793 435 L CB -0.455 41.605 42.059 0.001 0.000 0.927 435 L HN 0.356 nan 8.230 nan 0.000 0.446 436 Q N -0.959 118.845 119.800 0.006 0.000 2.172 436 Q HA -0.178 4.162 4.340 0.001 0.000 0.200 436 Q C 1.856 177.860 176.000 0.007 0.000 0.964 436 Q CA 1.470 57.276 55.803 0.006 0.000 0.855 436 Q CB 0.095 28.837 28.738 0.006 0.000 0.918 436 Q HN 0.510 nan 8.270 nan 0.000 0.444 437 E N 0.209 120.414 120.200 0.009 0.000 2.299 437 E HA -0.113 4.238 4.350 0.001 0.000 0.193 437 E C 1.553 178.159 176.600 0.010 0.000 0.998 437 E CA 0.278 56.684 56.400 0.009 0.000 0.851 437 E CB 0.201 29.907 29.700 0.010 0.000 0.795 437 E HN 0.260 nan 8.360 nan 0.000 0.492 438 E N 0.987 121.193 120.200 0.010 0.000 2.150 438 E HA -0.212 4.138 4.350 0.001 0.000 0.193 438 E C 1.920 178.525 176.600 0.009 0.000 0.985 438 E CA 0.626 57.033 56.400 0.010 0.000 0.814 438 E CB 0.192 29.898 29.700 0.010 0.000 0.752 438 E HN 0.190 nan 8.360 nan 0.000 0.466 439 E N 0.340 120.544 120.200 0.008 0.000 2.051 439 E HA -0.182 4.168 4.350 0.001 0.000 0.192 439 E C 1.875 178.481 176.600 0.009 0.000 0.991 439 E CA 1.057 57.461 56.400 0.008 0.000 0.799 439 E CB -0.032 29.672 29.700 0.006 0.000 0.748 439 E HN 0.260 nan 8.360 nan 0.000 0.449 440 A N 1.211 124.037 122.820 0.009 0.000 1.873 440 A HA -0.193 4.128 4.320 0.001 0.000 0.215 440 A C 2.088 179.678 177.584 0.010 0.000 1.186 440 A CA 1.632 53.675 52.037 0.009 0.000 0.616 440 A CB -0.574 18.431 19.000 0.008 0.000 0.823 440 A HN 0.367 nan 8.150 nan 0.000 0.442 441 E N -0.829 119.378 120.200 0.011 0.000 2.110 441 E HA -0.184 4.167 4.350 0.001 0.000 0.193 441 E C 1.723 178.330 176.600 0.012 0.000 0.988 441 E CA 1.038 57.445 56.400 0.012 0.000 0.804 441 E CB -0.088 29.620 29.700 0.013 0.000 0.745 441 E HN 0.411 nan 8.360 nan 0.000 0.458 442 L N 0.458 121.688 121.223 0.012 0.000 2.072 442 L HA -0.048 4.293 4.340 0.001 0.000 0.205 442 L C 2.436 179.312 176.870 0.010 0.000 1.079 442 L CA 1.442 56.289 54.840 0.011 0.000 0.752 442 L CB -0.567 41.499 42.059 0.011 0.000 0.906 442 L HN 0.010 nan 8.230 nan 0.000 0.436 443 R N -0.098 120.408 120.500 0.010 0.000 2.148 443 R HA -0.189 4.152 4.340 0.001 0.000 0.227 443 R C 2.078 178.383 176.300 0.008 0.000 1.103 443 R CA 1.345 57.451 56.100 0.009 0.000 0.983 443 R CB 0.139 30.445 30.300 0.010 0.000 0.874 443 R HN 0.582 nan 8.270 nan 0.000 0.451 444 E N -0.621 119.584 120.200 0.009 0.000 2.230 444 E HA -0.103 4.248 4.350 0.001 0.000 0.192 444 E C 1.831 178.436 176.600 0.009 0.000 0.987 444 E CA 0.751 57.156 56.400 0.008 0.000 0.841 444 E CB 0.078 29.784 29.700 0.009 0.000 0.783 444 E HN -0.098 nan 8.360 nan 0.000 0.481 445 K N 0.704 121.110 120.400 0.010 0.000 2.031 445 K HA 0.062 4.383 4.320 0.001 0.000 0.205 445 K C 1.985 178.590 176.600 0.008 0.000 1.049 445 K CA 1.262 57.556 56.287 0.011 0.000 0.939 445 K CB -0.722 31.786 32.500 0.014 0.000 0.717 445 K HN 0.406 nan 8.250 nan 0.000 0.438 446 I N 0.752 121.326 120.570 0.005 0.000 2.286 446 I HA -0.169 4.001 4.170 0.001 0.000 0.248 446 I C 2.634 178.751 176.117 0.001 0.000 1.115 446 I CA 1.440 62.741 61.300 0.001 0.000 1.392 446 I CB -0.395 37.605 38.000 -0.000 0.000 1.065 446 I HN 0.345 nan 8.210 nan 0.000 0.418 447 A N 0.487 123.309 122.820 0.002 0.000 1.930 447 A HA -0.198 4.123 4.320 0.001 0.000 0.217 447 A C 2.415 180.000 177.584 0.001 0.000 1.175 447 A CA 1.444 53.483 52.037 0.002 0.000 0.627 447 A CB -0.523 18.479 19.000 0.003 0.000 0.815 447 A HN 0.422 nan 8.150 nan 0.000 0.443 448 M N -0.377 119.225 119.600 0.004 0.000 2.099 448 M HA -0.056 4.424 4.480 0.001 0.000 0.262 448 M C 1.853 178.153 176.300 0.001 0.000 1.067 448 M CA 1.644 56.946 55.300 0.004 0.000 1.124 448 M CB -0.344 32.261 32.600 0.008 0.000 1.353 448 M HN 0.398 nan 8.290 nan 0.000 0.410 449 L N 0.311 121.535 121.223 0.002 0.000 2.191 449 L HA -0.120 4.221 4.340 0.001 0.000 0.212 449 L C 2.641 179.507 176.870 -0.007 0.000 1.103 449 L CA 0.929 55.768 54.840 -0.001 0.000 0.769 449 L CB -0.855 41.206 42.059 0.004 0.000 0.908 449 L HN 0.384 nan 8.230 nan 0.000 0.438 450 A N -0.203 122.613 122.820 -0.007 0.000 2.016 450 A HA 0.041 4.361 4.320 0.001 0.000 0.217 450 A C 2.499 180.076 177.584 -0.012 0.000 1.162 450 A CA 1.237 53.268 52.037 -0.010 0.000 0.662 450 A CB -0.368 18.627 19.000 -0.008 0.000 0.812 450 A HN 0.358 nan 8.150 nan 0.000 0.450 451 A N 0.069 122.883 122.820 -0.010 0.000 1.929 451 A HA 0.031 4.351 4.320 0.001 0.000 0.216 451 A C 2.017 179.590 177.584 -0.019 0.000 1.176 451 A CA 1.285 53.315 52.037 -0.011 0.000 0.628 451 A CB -0.492 18.504 19.000 -0.006 0.000 0.816 451 A HN 0.448 nan 8.150 nan 0.000 0.444 452 I N -0.290 120.266 120.570 -0.023 0.000 2.315 452 I HA -0.228 3.943 4.170 0.001 0.000 0.248 452 I C 2.161 178.246 176.117 -0.054 0.000 1.117 452 I CA 1.197 62.474 61.300 -0.039 0.000 1.404 452 I CB -0.192 37.787 38.000 -0.035 0.000 1.071 452 I HN 0.299 nan 8.210 nan 0.000 0.419 453 I N 0.061 120.607 120.570 -0.041 0.000 2.400 453 I HA -0.081 4.090 4.170 0.001 0.000 0.248 453 I C 2.629 178.723 176.117 -0.039 0.000 1.109 453 I CA 1.242 62.516 61.300 -0.043 0.000 1.425 453 I CB -0.812 37.170 38.000 -0.030 0.000 1.094 453 I HN 0.199 nan 8.210 nan 0.000 0.425 454 G N -0.101 108.682 108.800 -0.028 0.000 2.402 454 G HA2 -0.195 3.766 3.960 0.001 0.000 0.216 454 G HA3 -0.195 3.766 3.960 0.001 0.000 0.216 454 G C 0.273 175.160 174.900 -0.021 0.000 1.162 454 G CA 0.550 45.637 45.100 -0.022 0.000 0.777 454 G HN 0.306 nan 8.290 nan 0.000 0.539 455 D N -1.043 119.343 120.400 -0.023 0.000 2.492 455 D HA 0.253 4.893 4.640 0.001 0.000 0.248 455 D C 1.098 177.381 176.300 -0.029 0.000 1.101 455 D CA -0.664 53.326 54.000 -0.016 0.000 0.840 455 D CB 1.559 42.356 40.800 -0.006 0.000 1.209 455 D HN 0.366 nan 8.370 nan 0.000 0.524 456 E N 3.159 123.341 120.200 -0.029 0.000 2.482 456 E HA -0.045 4.306 4.350 0.001 0.000 0.196 456 E C 1.427 178.035 176.600 0.014 0.000 1.047 456 E CA 0.204 56.560 56.400 -0.073 0.000 0.869 456 E CB 0.264 29.906 29.700 -0.098 0.000 0.836 456 E HN 0.302 nan 8.360 nan 0.000 0.520 457 R N 0.626 121.167 120.500 0.069 0.000 2.092 457 R HA -0.071 4.270 4.340 0.001 0.000 0.231 457 R C 1.812 178.167 176.300 0.091 0.000 1.119 457 R CA 1.968 58.138 56.100 0.117 0.000 0.970 457 R CB -0.167 30.166 30.300 0.055 0.000 0.864 457 R HN 0.379 nan 8.270 nan 0.000 0.440 458 T N -0.643 113.932 114.554 0.034 0.000 3.023 458 T HA -0.060 4.291 4.350 0.001 0.000 0.266 458 T C 1.709 176.409 174.700 -0.000 0.000 1.093 458 T CA 0.484 62.595 62.100 0.019 0.000 1.129 458 T CB 0.042 68.912 68.868 0.004 0.000 0.899 458 T HN 0.093 nan 8.240 nan 0.000 0.491 459 M N 0.705 120.276 119.600 -0.049 0.000 2.156 459 M HA 0.021 4.502 4.480 0.001 0.000 0.264 459 M C 1.681 177.921 176.300 -0.101 0.000 1.067 459 M CA 1.491 56.718 55.300 -0.121 0.000 1.131 459 M CB -0.840 31.620 32.600 -0.233 0.000 1.368 459 M HN 0.318 nan 8.290 nan 0.000 0.416 460 Y N 1.050 121.331 120.300 -0.032 0.000 2.333 460 Y HA -0.206 4.344 4.550 0.001 0.000 0.290 460 Y C 1.834 177.719 175.900 -0.026 0.000 1.144 460 Y CA 1.142 59.221 58.100 -0.035 0.000 1.228 460 Y CB -0.280 38.153 38.460 -0.045 0.000 0.985 460 Y HN 0.415 nan 8.280 nan 0.000 0.542 461 N N -0.313 118.463 118.700 0.127 0.000 2.409 461 N HA -0.093 4.648 4.740 0.001 0.000 0.179 461 N C 1.659 177.200 175.510 0.052 0.000 1.032 461 N CA 0.568 53.661 53.050 0.072 0.000 0.898 461 N CB -0.196 38.320 38.487 0.048 0.000 0.971 461 N HN 0.342 nan 8.380 nan 0.000 0.441 462 L N -0.100 121.145 121.223 0.038 0.000 2.179 462 L HA 0.104 4.444 4.340 0.001 0.000 0.208 462 L C 1.980 178.874 176.870 0.039 0.000 1.096 462 L CA 0.587 55.443 54.840 0.027 0.000 0.779 462 L CB -0.056 42.005 42.059 0.004 0.000 0.922 462 L HN 0.211 nan 8.230 nan 0.000 0.443 463 M N -0.202 119.427 119.600 0.047 0.000 2.132 463 M HA -0.247 4.234 4.480 0.001 0.000 0.263 463 M C 2.120 178.471 176.300 0.086 0.000 1.065 463 M CA 1.763 57.101 55.300 0.064 0.000 1.122 463 M CB -0.017 32.636 32.600 0.088 0.000 1.365 463 M HN 0.109 nan 8.290 nan 0.000 0.411 464 K N -0.089 120.360 120.400 0.082 0.000 2.057 464 K HA -0.198 4.123 4.320 0.001 0.000 0.207 464 K C 2.073 178.709 176.600 0.059 0.000 1.049 464 K CA 1.390 57.718 56.287 0.067 0.000 0.931 464 K CB -0.292 32.238 32.500 0.049 0.000 0.714 464 K HN 0.335 nan 8.250 nan 0.000 0.440 465 K N 1.610 122.043 120.400 0.054 0.000 2.057 465 K HA -0.167 4.154 4.320 0.001 0.000 0.207 465 K C 1.879 178.515 176.600 0.059 0.000 1.049 465 K CA 1.442 57.758 56.287 0.048 0.000 0.931 465 K CB 0.135 32.660 32.500 0.042 0.000 0.714 465 K HN 0.148 nan 8.250 nan 0.000 0.440 466 E N 0.304 120.548 120.200 0.074 0.000 2.106 466 E HA -0.152 4.199 4.350 0.001 0.000 0.192 466 E C 1.973 178.640 176.600 0.112 0.000 0.984 466 E CA 0.906 57.366 56.400 0.100 0.000 0.806 466 E CB 0.056 29.820 29.700 0.108 0.000 0.750 466 E HN 0.309 nan 8.360 nan 0.000 0.458 467 L N 0.183 121.470 121.223 0.107 0.000 2.179 467 L HA -0.077 4.264 4.340 0.001 0.000 0.208 467 L C 2.419 179.328 176.870 0.065 0.000 1.096 467 L CA 0.788 55.694 54.840 0.111 0.000 0.779 467 L CB -0.167 41.970 42.059 0.130 0.000 0.922 467 L HN 0.015 nan 8.230 nan 0.000 0.443 468 R N -0.087 120.442 120.500 0.049 0.000 2.153 468 R HA -0.088 4.253 4.340 0.001 0.000 0.218 468 R C 1.972 178.275 176.300 0.005 0.000 1.072 468 R CA 0.707 56.822 56.100 0.024 0.000 0.990 468 R CB -0.035 30.279 30.300 0.024 0.000 0.889 468 R HN 0.382 nan 8.270 nan 0.000 0.452 469 E N 0.159 120.370 120.200 0.019 0.000 2.204 469 E HA -0.116 4.235 4.350 0.001 0.000 0.194 469 E C 1.732 178.305 176.600 -0.046 0.000 0.989 469 E CA 0.866 57.268 56.400 0.003 0.000 0.824 469 E CB 0.283 30.013 29.700 0.049 0.000 0.756 469 E HN 0.090 nan 8.360 nan 0.000 0.477 470 V N 1.075 120.973 119.914 -0.028 0.000 2.446 470 V HA -0.163 3.958 4.120 0.001 0.000 0.244 470 V C 2.268 178.336 176.094 -0.043 0.000 1.039 470 V CA 1.291 63.549 62.300 -0.070 0.000 1.045 470 V CB -0.250 31.564 31.823 -0.014 0.000 0.681 470 V HN 0.159 nan 8.190 nan 0.000 0.459 471 K N 0.909 121.293 120.400 -0.026 0.000 2.009 471 K HA -0.267 4.053 4.320 0.001 0.000 0.210 471 K C 2.278 178.835 176.600 -0.073 0.000 1.049 471 K CA 2.071 58.340 56.287 -0.029 0.000 0.929 471 K CB -0.240 32.255 32.500 -0.008 0.000 0.714 471 K HN 0.296 nan 8.250 nan 0.000 0.440 472 K N 0.768 121.117 120.400 -0.085 0.000 2.218 472 K HA -0.205 4.116 4.320 0.001 0.000 0.205 472 K C 2.088 178.574 176.600 -0.190 0.000 1.046 472 K CA 1.619 57.842 56.287 -0.107 0.000 0.933 472 K CB 0.038 32.489 32.500 -0.081 0.000 0.728 472 K HN 0.108 nan 8.250 nan 0.000 0.454 473 K N -0.867 119.341 120.400 -0.320 0.000 2.168 473 K HA -0.003 4.318 4.320 0.001 0.000 0.201 473 K C 1.008 177.176 176.600 -0.720 0.000 1.049 473 K CA 0.686 56.616 56.287 -0.595 0.000 0.974 473 K CB 0.197 32.152 32.500 -0.908 0.000 0.792 473 K HN 0.029 nan 8.250 nan 0.000 0.463 474 F N 1.030 120.848 119.950 -0.220 0.000 2.695 474 F HA 0.369 4.897 4.527 0.001 0.000 0.303 474 F C 0.475 176.164 175.800 -0.184 0.000 1.091 474 F CA -0.653 57.206 58.000 -0.236 0.000 1.300 474 F CB 0.215 38.998 39.000 -0.362 0.000 1.071 474 F HN -0.091 nan 8.300 nan 0.000 0.578 475 A N 1.044 123.846 122.820 -0.030 0.000 2.520 475 A HA 0.460 4.781 4.320 0.001 0.000 0.245 475 A C 0.467 178.036 177.584 -0.025 0.000 1.072 475 A CA 0.237 52.258 52.037 -0.027 0.000 0.761 475 A CB -0.416 18.564 19.000 -0.034 0.000 1.004 475 A HN 0.267 nan 8.150 nan 0.000 0.499 476 T N 1.916 116.459 114.554 -0.018 0.000 2.881 476 T HA 0.689 5.040 4.350 0.001 0.000 0.290 476 T C -2.808 171.884 174.700 -0.013 0.000 1.000 476 T CA -1.653 60.439 62.100 -0.014 0.000 0.978 476 T CB 1.703 70.565 68.868 -0.010 0.000 0.997 476 T HN 0.528 nan 8.240 nan 0.000 0.443 477 P HA 0.199 nan 4.420 nan 0.000 0.269 477 P C -0.037 177.257 177.300 -0.010 0.000 1.209 477 P CA -0.578 62.516 63.100 -0.009 0.000 0.776 477 P CB 0.806 32.502 31.700 -0.007 0.000 0.876 478 R N 2.195 122.687 120.500 -0.013 0.000 2.694 478 R HA 0.406 4.747 4.340 0.001 0.000 0.268 478 R C -0.295 175.995 176.300 -0.016 0.000 1.061 478 R CA -0.207 55.880 56.100 -0.021 0.000 1.133 478 R CB -0.076 30.208 30.300 -0.028 0.000 1.020 478 R HN 0.343 nan 8.270 nan 0.000 0.475 479 L N 1.094 122.305 121.223 -0.021 0.000 2.267 479 L HA 0.462 4.803 4.340 0.001 0.000 0.264 479 L C -0.392 176.468 176.870 -0.016 0.000 1.021 479 L CA -1.180 53.657 54.840 -0.006 0.000 0.861 479 L CB 1.524 43.590 42.059 0.010 0.000 1.443 479 L HN 1.127 nan 8.230 nan 0.000 0.475 480 S N -0.661 115.044 115.700 0.007 0.000 3.441 480 S HA -0.150 4.321 4.470 0.001 0.000 0.521 480 S C -0.144 174.448 174.600 -0.013 0.000 0.703 480 S CA -0.162 58.044 58.200 0.011 0.000 1.346 480 S CB -2.039 61.175 63.200 0.023 0.000 1.241 480 S HN 0.596 nan 8.310 nan 0.000 0.764 481 S N 4.131 119.831 115.700 0.001 0.000 2.580 481 S HA 0.625 5.096 4.470 0.001 0.000 0.266 481 S C 0.823 175.415 174.600 -0.012 0.000 1.354 481 S CA -0.358 57.839 58.200 -0.006 0.000 1.008 481 S CB 0.290 63.493 63.200 0.005 0.000 0.898 481 S HN 0.665 nan 8.310 nan 0.000 0.555 482 L N 0.000 121.212 121.223 -0.018 0.000 2.949 482 L HA 0.000 4.341 4.340 0.001 0.000 0.249 482 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 482 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502