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 3ggo_1_C DATA FIRST_RESID 25 DATA SEQUENCE LKSLSMQNVL IVGVGFMGGS FAKSLRRSGF KGKIYGYDIN PESISKAVDL DATA SEQUENCE GIIDEGTTSI AKVEDFSPDF VMLSSPVRTF REIAKKLSYI LSEDATVTDQ DATA SEQUENCE GSVKGKLVYD LENILGKRFV GGHPIAGTEK SGVEYSLDNL YEGKKVILTP DATA SEQUENCE TKKTDKKRLK LVKRVWEDVG GVVEYMSPEL HDYVFGVVSH LPHAVAFALV DATA SEQUENCE DTLIHMSTPE VDLFKYPGGG FKDFTRIAKS DPIMWRDIFL ENKENVMKAI DATA SEQUENCE EGFEKSLNHL KELIVREAEE ELVEYLKEVK I 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 25 L HA 0.000 nan 4.340 nan 0.000 0.249 25 L C 0.000 176.867 176.870 -0.005 0.000 1.165 25 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 25 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 26 K N 1.106 121.504 120.400 -0.002 0.000 2.684 26 K HA 0.266 4.583 4.320 -0.005 0.000 0.215 26 K C 0.931 177.539 176.600 0.012 0.000 1.073 26 K CA 0.016 56.306 56.287 0.004 0.000 1.197 26 K CB 0.559 33.060 32.500 0.002 0.000 0.955 26 K HN 0.780 nan 8.250 nan 0.000 0.473 27 S N 0.667 116.369 115.700 0.004 0.000 2.419 27 S HA -0.121 4.347 4.470 -0.005 0.000 0.233 27 S C 1.672 176.281 174.600 0.015 0.000 1.016 27 S CA 0.858 59.058 58.200 0.000 0.000 0.974 27 S CB -0.061 63.110 63.200 -0.048 0.000 0.786 27 S HN 0.362 nan 8.310 nan 0.000 0.492 28 L N 1.902 123.132 121.223 0.010 0.000 2.201 28 L HA -0.066 4.271 4.340 -0.005 0.000 0.212 28 L C 2.591 179.481 176.870 0.034 0.000 1.105 28 L CA 1.238 56.089 54.840 0.018 0.000 0.775 28 L CB -0.493 41.572 42.059 0.011 0.000 0.913 28 L HN 0.446 nan 8.230 nan 0.000 0.440 29 S N -1.414 114.305 115.700 0.032 0.000 2.527 29 S HA 0.023 4.490 4.470 -0.005 0.000 0.222 29 S C 0.762 175.387 174.600 0.041 0.000 0.985 29 S CA -0.074 58.144 58.200 0.031 0.000 0.921 29 S CB 0.117 63.325 63.200 0.013 0.000 0.772 29 S HN 0.334 nan 8.310 nan 0.000 0.529 30 M N 0.905 120.547 119.600 0.069 0.000 2.272 30 M HA 0.304 4.781 4.480 -0.005 0.000 0.240 30 M C -0.846 175.613 176.300 0.265 0.000 0.991 30 M CA -0.179 55.179 55.300 0.097 0.000 1.008 30 M CB 1.644 34.192 32.600 -0.087 0.000 2.221 30 M HN 0.069 nan 8.290 nan 0.000 0.469 31 Q N 1.341 121.277 119.800 0.228 0.000 2.548 31 Q HA 0.325 4.663 4.340 -0.005 0.000 0.230 31 Q C -0.319 175.852 176.000 0.284 0.000 0.899 31 Q CA 0.273 56.199 55.803 0.205 0.000 0.936 31 Q CB 0.902 29.703 28.738 0.105 0.000 1.114 31 Q HN 0.569 nan 8.270 nan 0.000 0.606 32 N N 0.920 119.782 118.700 0.270 0.000 2.479 32 N HA 0.294 5.031 4.740 -0.005 0.000 0.261 32 N C -1.416 174.270 175.510 0.294 0.000 0.979 32 N CA -0.050 53.184 53.050 0.306 0.000 0.930 32 N CB 2.429 41.126 38.487 0.351 0.000 1.172 32 N HN -0.103 nan 8.380 nan 0.000 0.499 33 V N 2.536 122.602 119.914 0.253 0.000 2.472 33 V HA 0.392 4.509 4.120 -0.005 0.000 0.290 33 V C -0.120 176.118 176.094 0.240 0.000 1.037 33 V CA -0.806 61.614 62.300 0.200 0.000 0.908 33 V CB 1.789 33.614 31.823 0.004 0.000 0.985 33 V HN 0.433 nan 8.190 nan 0.000 0.454 34 L N 6.555 127.918 121.223 0.233 0.000 2.305 34 L HA 0.629 4.966 4.340 -0.005 0.000 0.284 34 L C -0.574 176.398 176.870 0.170 0.000 1.013 34 L CA 0.145 55.118 54.840 0.221 0.000 0.819 34 L CB 1.269 43.452 42.059 0.206 0.000 1.227 34 L HN 0.541 nan 8.230 nan 0.000 0.417 35 I N 5.772 126.448 120.570 0.175 0.000 2.304 35 I HA 0.303 4.470 4.170 -0.005 0.000 0.291 35 I C -0.525 175.689 176.117 0.160 0.000 1.018 35 I CA -0.425 60.966 61.300 0.152 0.000 1.260 35 I CB 1.502 39.597 38.000 0.159 0.000 1.390 35 I HN 0.287 nan 8.210 nan 0.000 0.475 36 V N 6.272 126.261 119.914 0.125 0.000 2.370 36 V HA 0.627 4.744 4.120 -0.005 0.000 0.279 36 V C 0.505 176.671 176.094 0.119 0.000 1.029 36 V CA -0.283 62.119 62.300 0.171 0.000 0.870 36 V CB 0.963 32.874 31.823 0.147 0.000 0.984 36 V HN 1.018 nan 8.190 nan 0.000 0.451 37 G N 4.109 112.958 108.800 0.083 0.000 2.858 37 G HA2 -0.129 3.829 3.960 -0.005 0.000 0.266 37 G HA3 -0.129 3.829 3.960 -0.005 0.000 0.266 37 G C -0.524 174.426 174.900 0.082 0.000 1.023 37 G CA -0.343 44.799 45.100 0.070 0.000 1.172 37 G HN 0.803 nan 8.290 nan 0.000 0.523 38 V N 2.640 122.590 119.914 0.059 0.000 2.056 38 V HA 0.603 4.720 4.120 -0.005 0.000 0.267 38 V C 1.406 177.555 176.094 0.092 0.000 1.535 38 V CA 0.786 63.133 62.300 0.078 0.000 1.475 38 V CB -0.001 31.860 31.823 0.062 0.000 1.441 38 V HN 1.066 nan 8.190 nan 0.000 0.500 39 G N 0.061 108.933 108.800 0.121 0.000 3.135 39 G HA2 0.344 4.301 3.960 -0.005 0.000 0.159 39 G HA3 0.344 4.301 3.960 -0.005 0.000 0.159 39 G C 0.345 175.377 174.900 0.219 0.000 1.244 39 G CA -0.396 44.803 45.100 0.165 0.000 0.965 39 G HN 0.270 nan 8.290 nan 0.000 0.599 40 F N 0.198 120.227 119.950 0.130 0.000 2.102 40 F HA -0.046 4.478 4.527 -0.005 0.000 0.298 40 F C 2.495 178.389 175.800 0.157 0.000 1.105 40 F CA 1.996 60.084 58.000 0.146 0.000 1.239 40 F CB 0.040 39.122 39.000 0.137 0.000 0.991 40 F HN 0.030 nan 8.300 nan 0.000 0.474 41 M N 0.212 119.809 119.600 -0.004 0.000 2.248 41 M HA 0.113 4.590 4.480 -0.005 0.000 0.265 41 M C 2.591 178.965 176.300 0.124 0.000 1.079 41 M CA 1.301 56.575 55.300 -0.045 0.000 1.150 41 M CB -2.198 30.489 32.600 0.144 0.000 1.366 41 M HN 0.290 nan 8.290 nan 0.000 0.433 42 G N -0.104 108.783 108.800 0.145 0.000 2.422 42 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.218 42 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.218 42 G C 1.550 176.552 174.900 0.169 0.000 1.146 42 G CA 1.039 46.243 45.100 0.174 0.000 0.769 42 G HN 0.554 nan 8.290 nan 0.000 0.547 43 G N 0.247 109.111 108.800 0.106 0.000 2.464 43 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.217 43 G HA3 -0.008 3.949 3.960 -0.005 0.000 0.217 43 G C 2.029 176.956 174.900 0.046 0.000 1.138 43 G CA 1.193 46.337 45.100 0.074 0.000 0.793 43 G HN 0.402 nan 8.290 nan 0.000 0.539 44 S N 0.281 115.982 115.700 0.002 0.000 2.383 44 S HA -0.047 4.420 4.470 -0.005 0.000 0.227 44 S C 1.845 176.585 174.600 0.234 0.000 1.026 44 S CA 0.703 58.893 58.200 -0.017 0.000 0.981 44 S CB -0.316 62.701 63.200 -0.304 0.000 0.818 44 S HN 0.384 nan 8.310 nan 0.000 0.472 45 F N 2.849 122.936 119.950 0.229 0.000 2.075 45 F HA -0.107 4.417 4.527 -0.005 0.000 0.297 45 F C 2.382 178.184 175.800 0.002 0.000 1.113 45 F CA 1.013 59.101 58.000 0.148 0.000 1.218 45 F CB -0.969 38.027 39.000 -0.007 0.000 0.984 45 F HN 0.170 nan 8.300 nan 0.000 0.472 46 A N 0.362 123.136 122.820 -0.076 0.000 1.903 46 A HA -0.288 4.030 4.320 -0.005 0.000 0.219 46 A C 2.323 179.794 177.584 -0.189 0.000 1.191 46 A CA 2.280 54.218 52.037 -0.165 0.000 0.638 46 A CB -0.883 18.108 19.000 -0.014 0.000 0.823 46 A HN 0.485 nan 8.150 nan 0.000 0.451 47 K N -0.411 119.932 120.400 -0.095 0.000 2.057 47 K HA -0.084 4.233 4.320 -0.005 0.000 0.207 47 K C 2.396 178.942 176.600 -0.090 0.000 1.049 47 K CA 1.569 57.813 56.287 -0.071 0.000 0.931 47 K CB -0.182 32.301 32.500 -0.029 0.000 0.714 47 K HN 0.500 nan 8.250 nan 0.000 0.440 48 S N 1.391 117.036 115.700 -0.092 0.000 2.387 48 S HA -0.104 4.363 4.470 -0.005 0.000 0.226 48 S C 1.809 176.282 174.600 -0.212 0.000 1.026 48 S CA 0.649 58.807 58.200 -0.069 0.000 0.972 48 S CB -0.187 63.088 63.200 0.124 0.000 0.814 48 S HN 0.150 nan 8.310 nan 0.000 0.477 49 L N 2.131 123.072 121.223 -0.471 0.000 2.012 49 L HA -0.061 4.276 4.340 -0.005 0.000 0.210 49 L C 2.349 179.099 176.870 -0.199 0.000 1.073 49 L CA 1.736 56.261 54.840 -0.526 0.000 0.748 49 L CB -0.502 41.005 42.059 -0.920 0.000 0.891 49 L HN 0.083 nan 8.230 nan 0.000 0.431 50 R N -0.119 120.300 120.500 -0.135 0.000 2.073 50 R HA -0.178 4.159 4.340 -0.005 0.000 0.234 50 R C 2.548 178.827 176.300 -0.036 0.000 1.134 50 R CA 2.006 58.090 56.100 -0.027 0.000 0.952 50 R CB -0.537 29.739 30.300 -0.040 0.000 0.850 50 R HN 0.446 nan 8.270 nan 0.000 0.433 51 R N 0.010 120.478 120.500 -0.054 0.000 2.115 51 R HA -0.066 4.271 4.340 -0.005 0.000 0.230 51 R C 1.777 178.058 176.300 -0.032 0.000 1.111 51 R CA 1.709 57.788 56.100 -0.036 0.000 0.976 51 R CB -0.348 29.935 30.300 -0.028 0.000 0.870 51 R HN 0.387 nan 8.270 nan 0.000 0.445 52 S N -1.101 114.572 115.700 -0.046 0.000 2.595 52 S HA 0.066 4.533 4.470 -0.005 0.000 0.235 52 S C 1.199 175.787 174.600 -0.019 0.000 0.974 52 S CA 0.668 58.846 58.200 -0.036 0.000 0.942 52 S CB 0.170 63.332 63.200 -0.064 0.000 0.766 52 S HN 0.647 nan 8.310 nan 0.000 0.536 53 G N 0.157 108.951 108.800 -0.010 0.000 2.138 53 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.193 53 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.193 53 G C -0.232 174.672 174.900 0.008 0.000 0.998 53 G CA -0.197 44.896 45.100 -0.013 0.000 0.668 53 G HN 0.602 nan 8.290 nan 0.000 0.516 54 F N 1.452 121.321 119.950 -0.135 0.000 2.484 54 F HA 0.613 5.136 4.527 -0.005 0.000 0.360 54 F C 1.062 176.785 175.800 -0.128 0.000 1.101 54 F CA -0.285 57.627 58.000 -0.147 0.000 1.251 54 F CB 0.889 39.770 39.000 -0.199 0.000 1.132 54 F HN -0.128 nan 8.300 nan 0.000 0.570 55 K N 4.441 124.345 120.400 -0.827 0.000 2.374 55 K HA 0.259 4.576 4.320 -0.005 0.000 0.202 55 K C 0.841 176.940 176.600 -0.835 0.000 1.040 55 K CA 0.341 56.261 56.287 -0.611 0.000 1.085 55 K CB 0.358 32.642 32.500 -0.360 0.000 0.873 55 K HN 0.773 nan 8.250 nan 0.000 0.539 56 G N 1.322 109.078 108.800 -1.741 0.000 2.570 56 G HA2 0.090 4.047 3.960 -0.005 0.000 0.276 56 G HA3 0.090 4.047 3.960 -0.005 0.000 0.276 56 G C -0.161 174.475 174.900 -0.439 0.000 1.346 56 G CA -0.408 44.066 45.100 -1.042 0.000 1.034 56 G HN -0.087 nan 8.290 nan 0.000 0.512 57 K N -0.312 120.000 120.400 -0.146 0.000 2.218 57 K HA 0.344 4.662 4.320 -0.005 0.000 0.276 57 K C -0.461 176.055 176.600 -0.140 0.000 1.022 57 K CA -0.028 56.112 56.287 -0.245 0.000 0.946 57 K CB 1.670 33.928 32.500 -0.404 0.000 1.000 57 K HN 0.267 nan 8.250 nan 0.000 0.468 58 I N 3.784 124.162 120.570 -0.320 0.000 2.410 58 I HA 0.227 4.394 4.170 -0.005 0.000 0.286 58 I C -0.812 175.077 176.117 -0.380 0.000 1.009 58 I CA -0.833 60.348 61.300 -0.199 0.000 1.111 58 I CB 0.735 38.696 38.000 -0.066 0.000 1.262 58 I HN 0.392 nan 8.210 nan 0.000 0.443 59 Y N 3.518 123.737 120.300 -0.135 0.000 2.567 59 Y HA 0.765 5.313 4.550 -0.004 0.000 0.333 59 Y C 0.763 176.602 175.900 -0.101 0.000 1.106 59 Y CA -0.880 57.032 58.100 -0.313 0.000 1.157 59 Y CB 2.014 40.082 38.460 -0.654 0.000 1.277 59 Y HN 0.483 nan 8.280 nan 0.000 0.490 60 G N 0.473 109.348 108.800 0.125 0.000 2.513 60 G HA2 0.450 4.407 3.960 -0.005 0.000 0.317 60 G HA3 0.450 4.407 3.960 -0.005 0.000 0.317 60 G C -2.476 172.613 174.900 0.314 0.000 1.277 60 G CA -0.538 44.672 45.100 0.182 0.000 0.955 60 G HN 0.481 nan 8.290 nan 0.000 0.484 61 Y N 1.962 122.363 120.300 0.169 0.000 2.376 61 Y HA 0.679 5.227 4.550 -0.004 0.000 0.340 61 Y C -1.049 174.920 175.900 0.115 0.000 0.965 61 Y CA -1.160 57.035 58.100 0.159 0.000 1.078 61 Y CB 2.218 40.769 38.460 0.150 0.000 1.193 61 Y HN 0.505 nan 8.280 nan 0.000 0.452 62 D N 4.990 124.933 120.400 -0.762 0.000 2.654 62 D HA 0.168 4.805 4.640 -0.005 0.000 0.231 62 D C 0.473 176.468 176.300 -0.508 0.000 1.239 62 D CA -0.347 53.316 54.000 -0.561 0.000 0.790 62 D CB 1.678 42.366 40.800 -0.187 0.000 1.480 62 D HN 0.721 nan 8.370 nan 0.000 0.442 63 I N -0.343 120.033 120.570 -0.323 0.000 2.761 63 I HA 0.144 4.312 4.170 -0.005 0.000 0.261 63 I C 0.721 176.794 176.117 -0.073 0.000 1.198 63 I CA 0.206 61.416 61.300 -0.150 0.000 1.482 63 I CB -0.098 37.862 38.000 -0.066 0.000 1.100 63 I HN -0.015 nan 8.210 nan 0.000 0.445 64 N N 2.868 121.527 118.700 -0.068 0.000 2.420 64 N HA 0.230 4.967 4.740 -0.005 0.000 0.249 64 N C -1.658 173.845 175.510 -0.012 0.000 1.033 64 N CA -2.631 50.405 53.050 -0.024 0.000 0.944 64 N CB 1.234 39.716 38.487 -0.008 0.000 1.113 64 N HN -0.024 nan 8.380 nan 0.000 0.502 65 P HA -0.106 nan 4.420 nan 0.000 0.220 65 P C 0.759 178.074 177.300 0.024 0.000 1.148 65 P CA 0.874 63.986 63.100 0.020 0.000 0.803 65 P CB 0.646 32.362 31.700 0.026 0.000 0.782 66 E N 0.266 120.478 120.200 0.021 0.000 2.106 66 E HA -0.092 4.255 4.350 -0.005 0.000 0.192 66 E C 2.154 178.771 176.600 0.027 0.000 0.984 66 E CA 1.161 57.576 56.400 0.024 0.000 0.806 66 E CB -0.817 28.898 29.700 0.024 0.000 0.750 66 E HN 0.076 nan 8.360 nan 0.000 0.458 67 S N 0.262 115.977 115.700 0.025 0.000 2.359 67 S HA -0.152 4.315 4.470 -0.005 0.000 0.224 67 S C 1.807 176.428 174.600 0.034 0.000 1.035 67 S CA 1.166 59.385 58.200 0.032 0.000 1.018 67 S CB -0.249 62.964 63.200 0.022 0.000 0.876 67 S HN 0.248 nan 8.310 nan 0.000 0.448 68 I N 2.336 122.926 120.570 0.033 0.000 2.127 68 I HA -0.161 4.006 4.170 -0.005 0.000 0.241 68 I C 2.798 178.943 176.117 0.047 0.000 1.075 68 I CA 1.920 63.249 61.300 0.049 0.000 1.334 68 I CB -1.932 36.107 38.000 0.065 0.000 1.040 68 I HN 0.418 nan 8.210 nan 0.000 0.405 69 S N 0.662 116.387 115.700 0.041 0.000 2.383 69 S HA -0.158 4.309 4.470 -0.005 0.000 0.227 69 S C 1.981 176.597 174.600 0.026 0.000 1.026 69 S CA 0.788 59.009 58.200 0.035 0.000 0.981 69 S CB -0.397 62.822 63.200 0.032 0.000 0.818 69 S HN 0.385 nan 8.310 nan 0.000 0.472 70 K N 1.592 122.006 120.400 0.024 0.000 2.026 70 K HA 0.036 4.354 4.320 -0.005 0.000 0.208 70 K C 2.588 179.199 176.600 0.018 0.000 1.048 70 K CA 1.260 57.558 56.287 0.018 0.000 0.929 70 K CB -0.608 31.904 32.500 0.020 0.000 0.713 70 K HN 0.504 nan 8.250 nan 0.000 0.439 71 A N 1.026 123.862 122.820 0.026 0.000 1.902 71 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 71 A C 2.376 179.966 177.584 0.012 0.000 1.181 71 A CA 1.519 53.570 52.037 0.023 0.000 0.623 71 A CB -0.716 18.304 19.000 0.033 0.000 0.818 71 A HN 0.073 nan 8.150 nan 0.000 0.443 72 V N 0.844 120.767 119.914 0.016 0.000 2.233 72 V HA -0.280 3.837 4.120 -0.005 0.000 0.247 72 V C 2.175 178.271 176.094 0.003 0.000 1.050 72 V CA 2.381 64.686 62.300 0.009 0.000 1.010 72 V CB -0.974 30.863 31.823 0.023 0.000 0.637 72 V HN 0.517 nan 8.190 nan 0.000 0.444 73 D N 0.037 120.441 120.400 0.007 0.000 2.239 73 D HA -0.166 4.471 4.640 -0.005 0.000 0.202 73 D C 1.739 178.037 176.300 -0.004 0.000 0.993 73 D CA 1.354 55.355 54.000 0.002 0.000 0.874 73 D CB -0.204 40.598 40.800 0.003 0.000 0.922 73 D HN 0.394 nan 8.370 nan 0.000 0.464 74 L N -1.191 120.029 121.223 -0.005 0.000 2.607 74 L HA 0.247 4.584 4.340 -0.005 0.000 0.228 74 L C 1.377 178.239 176.870 -0.012 0.000 1.123 74 L CA 0.217 55.052 54.840 -0.009 0.000 0.890 74 L CB 0.278 42.333 42.059 -0.007 0.000 1.103 74 L HN 0.076 nan 8.230 nan 0.000 0.468 75 G N 0.360 109.151 108.800 -0.015 0.000 2.147 75 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.244 75 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.244 75 G C 0.731 175.614 174.900 -0.029 0.000 1.005 75 G CA 0.503 45.588 45.100 -0.025 0.000 0.713 75 G HN 0.369 nan 8.290 nan 0.000 0.515 76 I N -0.019 120.539 120.570 -0.020 0.000 2.480 76 I HA 0.215 4.383 4.170 -0.005 0.000 0.251 76 I C 1.597 177.696 176.117 -0.030 0.000 1.124 76 I CA 1.317 62.606 61.300 -0.018 0.000 1.444 76 I CB -0.053 37.948 38.000 0.002 0.000 1.098 76 I HN 0.512 nan 8.210 nan 0.000 0.428 77 I N -3.791 116.759 120.570 -0.034 0.000 2.892 77 I HA 0.393 4.560 4.170 -0.005 0.000 0.306 77 I C -0.056 176.007 176.117 -0.090 0.000 1.078 77 I CA -0.758 60.504 61.300 -0.064 0.000 1.032 77 I CB 1.910 39.892 38.000 -0.031 0.000 1.229 77 I HN -0.201 nan 8.210 nan 0.000 0.435 78 D N 2.065 122.361 120.400 -0.173 0.000 2.162 78 D HA -0.018 4.619 4.640 -0.005 0.000 0.203 78 D C 0.165 176.405 176.300 -0.100 0.000 0.967 78 D CA 1.411 55.310 54.000 -0.168 0.000 0.840 78 D CB 0.337 40.964 40.800 -0.288 0.000 0.972 78 D HN 0.828 nan 8.370 nan 0.000 0.482 79 E N -1.430 118.707 120.200 -0.106 0.000 2.422 79 E HA 0.599 4.946 4.350 -0.005 0.000 0.280 79 E C -0.611 176.009 176.600 0.034 0.000 1.091 79 E CA -1.152 55.265 56.400 0.028 0.000 0.849 79 E CB 1.550 31.330 29.700 0.134 0.000 1.353 79 E HN -0.002 nan 8.360 nan 0.000 0.449 80 G N -0.382 108.526 108.800 0.181 0.000 2.619 80 G HA2 0.635 4.592 3.960 -0.005 0.000 0.305 80 G HA3 0.635 4.592 3.960 -0.005 0.000 0.305 80 G C -1.427 173.719 174.900 0.409 0.000 1.330 80 G CA 0.050 45.328 45.100 0.296 0.000 0.789 80 G HN 0.589 nan 8.290 nan 0.000 0.487 81 T N -2.285 112.509 114.554 0.399 0.000 2.840 81 T HA 0.523 4.870 4.350 -0.005 0.000 0.317 81 T C -0.040 174.816 174.700 0.260 0.000 1.401 81 T CA 0.647 62.931 62.100 0.306 0.000 1.028 81 T CB 1.784 70.812 68.868 0.267 0.000 1.317 81 T HN 0.868 nan 8.240 nan 0.000 0.495 82 T N 1.298 115.960 114.554 0.181 0.000 3.092 82 T HA 0.369 4.716 4.350 -0.005 0.000 0.258 82 T C 0.172 175.040 174.700 0.279 0.000 1.031 82 T CA 0.293 62.470 62.100 0.129 0.000 0.925 82 T CB -0.318 68.582 68.868 0.054 0.000 1.036 82 T HN 0.554 nan 8.240 nan 0.000 0.544 83 S N 0.978 116.853 115.700 0.291 0.000 2.530 83 S HA 0.421 4.888 4.470 -0.005 0.000 0.322 83 S C 1.119 175.762 174.600 0.072 0.000 1.085 83 S CA -0.860 57.448 58.200 0.180 0.000 1.096 83 S CB 0.620 63.853 63.200 0.056 0.000 0.988 83 S HN 0.189 nan 8.310 nan 0.000 0.466 84 I N 4.728 125.267 120.570 -0.052 0.000 2.394 84 I HA -0.056 4.111 4.170 -0.005 0.000 0.251 84 I C 2.430 178.386 176.117 -0.268 0.000 1.136 84 I CA 1.562 62.599 61.300 -0.438 0.000 1.425 84 I CB -1.352 36.412 38.000 -0.393 0.000 1.079 84 I HN 0.883 nan 8.210 nan 0.000 0.425 85 A N 0.701 123.429 122.820 -0.152 0.000 1.908 85 A HA -0.290 4.028 4.320 -0.005 0.000 0.218 85 A C 2.269 179.737 177.584 -0.193 0.000 1.181 85 A CA 2.144 54.099 52.037 -0.138 0.000 0.627 85 A CB -0.577 18.367 19.000 -0.095 0.000 0.818 85 A HN 0.362 nan 8.150 nan 0.000 0.445 86 K N 0.429 120.695 120.400 -0.224 0.000 2.360 86 K HA -0.076 4.241 4.320 -0.005 0.000 0.201 86 K C 1.565 177.799 176.600 -0.609 0.000 1.046 86 K CA 1.440 57.510 56.287 -0.361 0.000 0.945 86 K CB -0.689 31.620 32.500 -0.318 0.000 0.750 86 K HN 0.505 nan 8.250 nan 0.000 0.464 87 V N -1.378 118.266 119.914 -0.450 0.000 2.913 87 V HA -0.117 4.001 4.120 -0.005 0.000 0.260 87 V C 1.904 177.819 176.094 -0.298 0.000 1.098 87 V CA 1.906 63.967 62.300 -0.399 0.000 1.121 87 V CB -0.440 31.306 31.823 -0.127 0.000 0.714 87 V HN 0.402 nan 8.190 nan 0.000 0.487 88 E N 0.295 120.345 120.200 -0.251 0.000 2.204 88 E HA -0.225 4.122 4.350 -0.005 0.000 0.194 88 E C 1.669 178.170 176.600 -0.166 0.000 0.989 88 E CA 1.337 57.643 56.400 -0.156 0.000 0.824 88 E CB -0.042 29.589 29.700 -0.114 0.000 0.756 88 E HN 0.693 nan 8.360 nan 0.000 0.477 89 D N -0.269 119.961 120.400 -0.284 0.000 2.219 89 D HA -0.129 4.508 4.640 -0.005 0.000 0.205 89 D C 1.189 177.394 176.300 -0.157 0.000 0.970 89 D CA 0.648 54.508 54.000 -0.234 0.000 0.851 89 D CB -0.116 40.498 40.800 -0.310 0.000 0.943 89 D HN 0.232 nan 8.370 nan 0.000 0.488 90 F N 1.091 120.843 119.950 -0.330 0.000 2.661 90 F HA 0.053 4.578 4.527 -0.003 0.000 0.298 90 F C 0.954 176.604 175.800 -0.250 0.000 1.137 90 F CA -0.289 57.327 58.000 -0.639 0.000 1.454 90 F CB -0.934 37.452 39.000 -1.024 0.000 1.103 90 F HN -0.281 nan 8.300 nan 0.000 0.577 91 S N 0.413 116.135 115.700 0.036 0.000 3.336 91 S HA -0.161 4.306 4.470 -0.005 0.000 0.362 91 S C -2.532 172.138 174.600 0.116 0.000 0.941 91 S CA -0.304 57.935 58.200 0.065 0.000 1.297 91 S CB -1.766 61.476 63.200 0.070 0.000 0.915 91 S HN 0.103 nan 8.310 nan 0.000 0.527 92 P HA 0.298 nan 4.420 nan 0.000 0.280 92 P C 0.419 177.793 177.300 0.123 0.000 1.244 92 P CA -0.447 62.748 63.100 0.159 0.000 0.784 92 P CB 0.665 32.453 31.700 0.146 0.000 0.913 93 D N 1.168 121.663 120.400 0.157 0.000 2.379 93 D HA 0.134 4.771 4.640 -0.005 0.000 0.208 93 D C -0.453 175.962 176.300 0.191 0.000 1.065 93 D CA 0.010 54.094 54.000 0.140 0.000 0.848 93 D CB -0.117 40.763 40.800 0.134 0.000 0.949 93 D HN 0.253 nan 8.370 nan 0.000 0.509 94 F N 0.640 120.596 119.950 0.009 0.000 2.605 94 F HA 0.451 4.975 4.527 -0.005 0.000 0.320 94 F C -1.933 173.845 175.800 -0.036 0.000 1.159 94 F CA -0.995 56.980 58.000 -0.042 0.000 0.999 94 F CB 1.763 40.717 39.000 -0.077 0.000 1.258 94 F HN -0.265 nan 8.300 nan 0.000 0.464 95 V N 7.047 126.738 119.914 -0.372 0.000 2.407 95 V HA 0.410 4.527 4.120 -0.005 0.000 0.291 95 V C -0.503 175.328 176.094 -0.438 0.000 1.018 95 V CA -0.583 61.571 62.300 -0.242 0.000 0.842 95 V CB 1.610 33.331 31.823 -0.170 0.000 0.996 95 V HN 0.748 nan 8.190 nan 0.000 0.426 96 M N 6.683 126.132 119.600 -0.252 0.000 2.055 96 M HA 0.501 4.979 4.480 -0.005 0.000 0.347 96 M C -0.826 175.329 176.300 -0.242 0.000 1.123 96 M CA -0.123 54.971 55.300 -0.345 0.000 1.035 96 M CB 0.553 32.887 32.600 -0.443 0.000 1.484 96 M HN 0.506 nan 8.290 nan 0.000 0.428 97 L N 4.629 125.647 121.223 -0.342 0.000 2.433 97 L HA 0.251 4.588 4.340 -0.005 0.000 0.275 97 L C 0.269 177.004 176.870 -0.226 0.000 1.128 97 L CA 0.034 54.608 54.840 -0.444 0.000 0.875 97 L CB 0.195 41.621 42.059 -1.054 0.000 1.171 97 L HN 0.852 nan 8.230 nan 0.000 0.463 98 S N -0.133 115.580 115.700 0.022 0.000 3.082 98 S HA 0.103 4.570 4.470 -0.005 0.000 0.253 98 S C 0.249 174.982 174.600 0.222 0.000 0.961 98 S CA -0.599 57.696 58.200 0.159 0.000 1.129 98 S CB 0.593 63.860 63.200 0.113 0.000 1.083 98 S HN 0.731 nan 8.310 nan 0.000 0.605 99 S N 1.739 117.641 115.700 0.337 0.000 2.738 99 S HA 0.688 5.155 4.470 -0.005 0.000 0.284 99 S C -3.086 171.594 174.600 0.133 0.000 1.146 99 S CA -1.610 56.727 58.200 0.227 0.000 0.997 99 S CB -0.364 62.973 63.200 0.227 0.000 1.081 99 S HN -0.027 nan 8.310 nan 0.000 0.553 100 P HA 0.100 nan 4.420 nan 0.000 0.265 100 P C 0.995 177.996 177.300 -0.497 0.000 1.187 100 P CA -0.180 62.788 63.100 -0.220 0.000 0.766 100 P CB 0.282 31.879 31.700 -0.170 0.000 0.820 101 V N 3.792 123.283 119.914 -0.705 0.000 2.453 101 V HA -0.271 3.846 4.120 -0.005 0.000 0.252 101 V C 2.100 177.694 176.094 -0.833 0.000 1.068 101 V CA 1.946 63.585 62.300 -1.103 0.000 1.070 101 V CB -0.671 30.727 31.823 -0.708 0.000 0.664 101 V HN 0.551 nan 8.190 nan 0.000 0.461 102 R N -0.365 119.863 120.500 -0.453 0.000 2.313 102 R HA -0.030 4.307 4.340 -0.005 0.000 0.199 102 R C 1.999 178.195 176.300 -0.172 0.000 0.958 102 R CA 1.125 57.066 56.100 -0.264 0.000 1.047 102 R CB -0.227 29.970 30.300 -0.171 0.000 0.955 102 R HN 0.750 nan 8.270 nan 0.000 0.481 103 T N -2.488 111.962 114.554 -0.173 0.000 3.100 103 T HA 0.038 4.385 4.350 -0.005 0.000 0.253 103 T C 1.362 176.156 174.700 0.158 0.000 1.118 103 T CA 0.200 62.303 62.100 0.005 0.000 1.058 103 T CB -0.099 68.805 68.868 0.061 0.000 0.953 103 T HN -0.053 nan 8.240 nan 0.000 0.515 104 F N 2.405 122.321 119.950 -0.056 0.000 2.171 104 F HA 0.209 4.733 4.527 -0.005 0.000 0.300 104 F C 2.574 178.319 175.800 -0.092 0.000 1.090 104 F CA 0.112 58.069 58.000 -0.072 0.000 1.293 104 F CB -0.838 38.100 39.000 -0.105 0.000 1.013 104 F HN 0.193 nan 8.300 nan 0.000 0.486 105 R N 0.603 121.160 120.500 0.095 0.000 2.075 105 R HA -0.182 4.155 4.340 -0.005 0.000 0.230 105 R C 2.313 178.615 176.300 0.002 0.000 1.140 105 R CA 1.804 57.908 56.100 0.006 0.000 0.928 105 R CB -0.729 29.563 30.300 -0.014 0.000 0.834 105 R HN 0.457 nan 8.270 nan 0.000 0.429 106 E N 0.997 121.210 120.200 0.022 0.000 2.058 106 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 106 E C 2.009 178.628 176.600 0.032 0.000 0.997 106 E CA 1.545 57.961 56.400 0.027 0.000 0.801 106 E CB -0.498 29.224 29.700 0.036 0.000 0.746 106 E HN 0.361 nan 8.360 nan 0.000 0.450 107 I N 1.804 122.410 120.570 0.059 0.000 2.163 107 I HA -0.277 3.890 4.170 -0.005 0.000 0.243 107 I C 2.794 178.898 176.117 -0.022 0.000 1.085 107 I CA 1.301 62.632 61.300 0.051 0.000 1.347 107 I CB -0.396 37.674 38.000 0.117 0.000 1.044 107 I HN 0.249 nan 8.210 nan 0.000 0.408 108 A N 0.547 123.340 122.820 -0.045 0.000 1.933 108 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 108 A C 2.301 179.799 177.584 -0.142 0.000 1.175 108 A CA 1.551 53.521 52.037 -0.111 0.000 0.628 108 A CB -0.435 18.476 19.000 -0.149 0.000 0.814 108 A HN 0.322 nan 8.150 nan 0.000 0.444 109 K N -0.004 120.332 120.400 -0.107 0.000 2.063 109 K HA -0.155 4.163 4.320 -0.005 0.000 0.208 109 K C 1.975 178.496 176.600 -0.132 0.000 1.048 109 K CA 1.608 57.819 56.287 -0.127 0.000 0.928 109 K CB -0.158 32.326 32.500 -0.025 0.000 0.713 109 K HN 0.430 nan 8.250 nan 0.000 0.442 110 K N 0.767 121.152 120.400 -0.025 0.000 2.097 110 K HA -0.088 4.229 4.320 -0.005 0.000 0.205 110 K C 2.162 178.741 176.600 -0.036 0.000 1.050 110 K CA 0.939 57.253 56.287 0.045 0.000 0.938 110 K CB -0.156 32.341 32.500 -0.004 0.000 0.718 110 K HN 0.170 nan 8.250 nan 0.000 0.442 111 L N 1.735 122.887 121.223 -0.119 0.000 2.141 111 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 111 L C 2.670 179.433 176.870 -0.179 0.000 1.094 111 L CA 1.179 55.941 54.840 -0.129 0.000 0.763 111 L CB -0.592 41.394 42.059 -0.122 0.000 0.908 111 L HN 0.262 nan 8.230 nan 0.000 0.437 112 S N -0.732 114.775 115.700 -0.322 0.000 2.419 112 S HA -0.213 4.254 4.470 -0.005 0.000 0.235 112 S C 1.726 176.083 174.600 -0.406 0.000 1.019 112 S CA 1.046 59.006 58.200 -0.401 0.000 0.982 112 S CB -0.595 62.287 63.200 -0.531 0.000 0.789 112 S HN 0.512 nan 8.310 nan 0.000 0.490 113 Y N 0.711 120.983 120.300 -0.045 0.000 2.436 113 Y HA 0.402 4.950 4.550 -0.003 0.000 0.288 113 Y C 2.232 178.103 175.900 -0.049 0.000 1.112 113 Y CA -0.089 57.985 58.100 -0.043 0.000 1.220 113 Y CB -0.275 38.158 38.460 -0.045 0.000 1.073 113 Y HN 0.204 nan 8.280 nan 0.000 0.552 114 I N 0.128 120.741 120.570 0.071 0.000 2.353 114 I HA -0.137 4.030 4.170 -0.005 0.000 0.248 114 I C 0.442 176.554 176.117 -0.009 0.000 1.119 114 I CA 0.695 62.002 61.300 0.011 0.000 1.417 114 I CB -0.088 37.889 38.000 -0.038 0.000 1.078 114 I HN 0.018 nan 8.210 nan 0.000 0.421 115 L N 0.533 121.742 121.223 -0.024 0.000 2.350 115 L HA 0.185 4.522 4.340 -0.005 0.000 0.275 115 L C 0.783 177.647 176.870 -0.010 0.000 1.099 115 L CA -0.235 54.592 54.840 -0.020 0.000 0.808 115 L CB 1.120 43.156 42.059 -0.038 0.000 1.149 115 L HN 0.068 nan 8.230 nan 0.000 0.442 116 S N 1.214 116.916 115.700 0.003 0.000 2.559 116 S HA -0.060 4.407 4.470 -0.005 0.000 0.282 116 S C 1.152 175.752 174.600 0.001 0.000 1.336 116 S CA -0.127 58.079 58.200 0.009 0.000 1.037 116 S CB 0.497 63.709 63.200 0.020 0.000 0.853 116 S HN 0.721 nan 8.310 nan 0.000 0.523 117 E N 1.115 121.317 120.200 0.003 0.000 2.265 117 E HA -0.115 4.232 4.350 -0.005 0.000 0.196 117 E C 0.363 176.964 176.600 0.002 0.000 0.996 117 E CA 0.914 57.314 56.400 -0.001 0.000 0.832 117 E CB 0.030 29.732 29.700 0.003 0.000 0.756 117 E HN 0.608 nan 8.360 nan 0.000 0.491 118 D N -0.074 120.332 120.400 0.010 0.000 2.363 118 D HA 0.115 4.752 4.640 -0.005 0.000 0.214 118 D C 0.125 176.438 176.300 0.023 0.000 1.093 118 D CA 0.033 54.043 54.000 0.017 0.000 0.837 118 D CB 0.347 41.160 40.800 0.023 0.000 0.948 118 D HN 0.021 nan 8.370 nan 0.000 0.507 119 A N 0.557 123.386 122.820 0.014 0.000 2.445 119 A HA 0.394 4.711 4.320 -0.005 0.000 0.242 119 A C 0.511 178.084 177.584 -0.019 0.000 1.075 119 A CA 0.252 52.296 52.037 0.012 0.000 0.777 119 A CB 0.437 19.436 19.000 -0.002 0.000 1.013 119 A HN -0.025 nan 8.150 nan 0.000 0.493 120 T N 1.373 115.902 114.554 -0.042 0.000 2.823 120 T HA 0.540 4.888 4.350 -0.005 0.000 0.279 120 T C -0.589 173.917 174.700 -0.324 0.000 0.998 120 T CA -0.307 61.710 62.100 -0.139 0.000 0.994 120 T CB 1.285 70.107 68.868 -0.077 0.000 0.960 120 T HN 0.467 nan 8.240 nan 0.000 0.448 121 V N 2.678 122.410 119.914 -0.304 0.000 2.487 121 V HA 0.744 4.861 4.120 -0.005 0.000 0.298 121 V C 0.236 176.059 176.094 -0.452 0.000 1.028 121 V CA -0.557 61.548 62.300 -0.325 0.000 0.860 121 V CB 1.796 33.586 31.823 -0.055 0.000 0.991 121 V HN 0.980 nan 8.190 nan 0.000 0.427 122 T N 2.677 116.876 114.554 -0.592 0.000 2.716 122 T HA 0.655 5.002 4.350 -0.005 0.000 0.286 122 T C -2.015 172.452 174.700 -0.389 0.000 1.052 122 T CA -0.423 61.330 62.100 -0.578 0.000 1.024 122 T CB 1.946 70.486 68.868 -0.547 0.000 1.349 122 T HN 0.968 nan 8.240 nan 0.000 0.525 123 D N -0.031 120.214 120.400 -0.258 0.000 2.626 123 D HA 0.265 4.902 4.640 -0.005 0.000 0.278 123 D C -0.612 175.686 176.300 -0.004 0.000 1.211 123 D CA -0.555 53.332 54.000 -0.189 0.000 0.903 123 D CB 1.436 42.104 40.800 -0.220 0.000 1.408 123 D HN 0.542 nan 8.370 nan 0.000 0.454 124 Q N -0.315 119.525 119.800 0.067 0.000 2.159 124 Q HA 0.297 4.634 4.340 -0.005 0.000 0.217 124 Q C 0.741 176.816 176.000 0.124 0.000 0.818 124 Q CA -0.453 55.441 55.803 0.151 0.000 1.008 124 Q CB 1.437 30.292 28.738 0.195 0.000 1.148 124 Q HN 0.571 nan 8.270 nan 0.000 0.491 125 G N 0.145 109.062 108.800 0.195 0.000 2.554 125 G HA2 0.055 4.012 3.960 -0.005 0.000 0.238 125 G HA3 0.055 4.012 3.960 -0.005 0.000 0.238 125 G C 0.458 175.144 174.900 -0.356 0.000 1.259 125 G CA -0.300 44.826 45.100 0.043 0.000 0.843 125 G HN 0.103 nan 8.290 nan 0.000 0.582 126 S N -0.469 114.915 115.700 -0.527 0.000 2.562 126 S HA 0.114 4.581 4.470 -0.005 0.000 0.221 126 S C 0.681 175.066 174.600 -0.358 0.000 0.975 126 S CA 0.007 57.709 58.200 -0.829 0.000 0.918 126 S CB 0.154 63.021 63.200 -0.555 0.000 0.772 126 S HN 0.353 nan 8.310 nan 0.000 0.531 127 V N 1.672 121.437 119.914 -0.249 0.000 2.680 127 V HA 0.455 4.572 4.120 -0.005 0.000 0.309 127 V C 0.157 176.187 176.094 -0.107 0.000 1.052 127 V CA -0.757 61.527 62.300 -0.027 0.000 0.908 127 V CB 2.297 34.057 31.823 -0.105 0.000 1.001 127 V HN 0.012 nan 8.190 nan 0.000 0.431 128 K N 1.841 122.193 120.400 -0.080 0.000 3.934 128 K HA 0.566 4.883 4.320 -0.005 0.000 0.239 128 K C 1.095 177.683 176.600 -0.020 0.000 1.230 128 K CA 0.408 56.608 56.287 -0.144 0.000 1.588 128 K CB -0.248 32.020 32.500 -0.387 0.000 2.333 128 K HN 1.023 nan 8.250 nan 0.000 0.482 129 G N 2.679 111.500 108.800 0.036 0.000 2.582 129 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.288 129 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.288 129 G C 0.875 175.841 174.900 0.110 0.000 1.247 129 G CA 0.816 45.985 45.100 0.115 0.000 0.972 129 G HN 0.283 nan 8.290 nan 0.000 0.557 130 K N -0.604 119.910 120.400 0.190 0.000 2.059 130 K HA -0.159 4.158 4.320 -0.005 0.000 0.212 130 K C 2.683 179.352 176.600 0.116 0.000 1.050 130 K CA 2.074 58.504 56.287 0.238 0.000 0.927 130 K CB -0.527 32.055 32.500 0.138 0.000 0.714 130 K HN 0.457 nan 8.250 nan 0.000 0.447 131 L N 1.204 122.443 121.223 0.027 0.000 2.129 131 L HA -0.189 4.149 4.340 -0.005 0.000 0.212 131 L C 2.113 178.918 176.870 -0.109 0.000 1.087 131 L CA 1.420 56.239 54.840 -0.034 0.000 0.757 131 L CB -0.474 41.563 42.059 -0.036 0.000 0.896 131 L HN -0.093 nan 8.230 nan 0.000 0.434 132 V N -1.037 118.797 119.914 -0.133 0.000 2.295 132 V HA -0.328 3.789 4.120 -0.005 0.000 0.246 132 V C 2.281 178.228 176.094 -0.246 0.000 1.049 132 V CA 2.062 64.255 62.300 -0.178 0.000 1.024 132 V CB -0.937 30.737 31.823 -0.248 0.000 0.648 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 Y N 0.657 120.954 120.300 -0.005 0.000 2.181 133 Y HA -0.178 4.369 4.550 -0.005 0.000 0.288 133 Y C 2.475 178.337 175.900 -0.065 0.000 1.146 133 Y CA 1.378 59.469 58.100 -0.016 0.000 1.164 133 Y CB -0.801 37.659 38.460 -0.001 0.000 0.982 133 Y HN 0.288 nan 8.280 nan 0.000 0.515 134 D N 0.034 120.459 120.400 0.041 0.000 2.123 134 D HA -0.152 4.485 4.640 -0.005 0.000 0.196 134 D C 2.142 178.354 176.300 -0.147 0.000 0.992 134 D CA 1.275 55.253 54.000 -0.037 0.000 0.833 134 D CB -0.452 40.323 40.800 -0.041 0.000 0.954 134 D HN 0.305 nan 8.370 nan 0.000 0.455 135 L N 0.479 121.516 121.223 -0.311 0.000 2.179 135 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 135 L C 2.285 178.904 176.870 -0.418 0.000 1.096 135 L CA 0.792 55.294 54.840 -0.563 0.000 0.779 135 L CB -0.249 41.051 42.059 -1.265 0.000 0.922 135 L HN -0.037 nan 8.230 nan 0.000 0.443 136 E N 0.250 120.317 120.200 -0.222 0.000 2.085 136 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 136 E C 1.807 178.392 176.600 -0.026 0.000 0.994 136 E CA 1.202 57.593 56.400 -0.015 0.000 0.801 136 E CB -0.046 29.699 29.700 0.074 0.000 0.743 136 E HN 0.452 nan 8.360 nan 0.000 0.453 137 N N 0.341 119.022 118.700 -0.033 0.000 2.309 137 N HA -0.084 4.653 4.740 -0.005 0.000 0.182 137 N C 1.740 177.214 175.510 -0.060 0.000 1.018 137 N CA 0.853 53.887 53.050 -0.026 0.000 0.876 137 N CB 0.026 38.508 38.487 -0.009 0.000 0.972 137 N HN 0.212 nan 8.380 nan 0.000 0.434 138 I N -0.076 120.433 120.570 -0.103 0.000 2.494 138 I HA -0.053 4.114 4.170 -0.005 0.000 0.250 138 I C 1.486 177.519 176.117 -0.140 0.000 1.112 138 I CA 0.703 61.926 61.300 -0.127 0.000 1.438 138 I CB 0.120 38.029 38.000 -0.153 0.000 1.111 138 I HN -0.031 nan 8.210 nan 0.000 0.431 139 L N -0.046 121.100 121.223 -0.128 0.000 2.607 139 L HA 0.342 4.679 4.340 -0.005 0.000 0.228 139 L C 1.365 178.208 176.870 -0.046 0.000 1.123 139 L CA 0.119 54.901 54.840 -0.097 0.000 0.890 139 L CB -0.400 41.616 42.059 -0.072 0.000 1.103 139 L HN 0.412 nan 8.230 nan 0.000 0.468 140 G N 0.813 109.595 108.800 -0.031 0.000 2.566 140 G HA2 -0.348 3.610 3.960 -0.005 0.000 0.280 140 G HA3 -0.348 3.610 3.960 -0.005 0.000 0.280 140 G C 0.828 175.740 174.900 0.020 0.000 1.225 140 G CA 0.166 45.262 45.100 -0.006 0.000 0.966 140 G HN 0.127 nan 8.290 nan 0.000 0.560 141 K N 0.774 121.181 120.400 0.012 0.000 2.360 141 K HA -0.032 4.285 4.320 -0.005 0.000 0.201 141 K C 2.643 179.249 176.600 0.010 0.000 1.046 141 K CA 1.229 57.524 56.287 0.013 0.000 0.945 141 K CB -0.211 32.291 32.500 0.004 0.000 0.750 141 K HN 0.516 nan 8.250 nan 0.000 0.464 142 R N -0.351 120.155 120.500 0.011 0.000 2.120 142 R HA -0.080 4.257 4.340 -0.005 0.000 0.234 142 R C 0.886 177.186 176.300 -0.000 0.000 1.123 142 R CA 0.596 56.694 56.100 -0.004 0.000 0.975 142 R CB -0.157 30.134 30.300 -0.015 0.000 0.866 142 R HN 0.020 nan 8.270 nan 0.000 0.446 143 F N 0.844 120.725 119.950 -0.115 0.000 2.394 143 F HA 0.268 4.792 4.527 -0.005 0.000 0.340 143 F C -0.489 175.238 175.800 -0.122 0.000 1.105 143 F CA -0.743 57.173 58.000 -0.140 0.000 1.124 143 F CB 0.970 39.890 39.000 -0.134 0.000 1.145 143 F HN -0.389 nan 8.300 nan 0.000 0.505 144 V N 5.424 124.678 119.914 -1.099 0.000 2.531 144 V HA 0.529 4.646 4.120 -0.005 0.000 0.301 144 V C 0.290 175.617 176.094 -1.278 0.000 1.034 144 V CA -0.848 60.915 62.300 -0.896 0.000 0.865 144 V CB 1.410 32.984 31.823 -0.415 0.000 0.995 144 V HN 0.997 nan 8.190 nan 0.000 0.424 145 G N 2.437 110.771 108.800 -0.776 0.000 2.370 145 G HA2 0.606 4.563 3.960 -0.005 0.000 0.272 145 G HA3 0.606 4.563 3.960 -0.005 0.000 0.272 145 G C 0.046 174.830 174.900 -0.194 0.000 1.208 145 G CA 0.248 45.139 45.100 -0.348 0.000 0.856 145 G HN 1.150 nan 8.290 nan 0.000 0.500 146 G N 0.163 108.896 108.800 -0.111 0.000 2.690 146 G HA2 0.615 4.572 3.960 -0.005 0.000 0.293 146 G HA3 0.615 4.572 3.960 -0.005 0.000 0.293 146 G C -1.691 173.198 174.900 -0.018 0.000 1.399 146 G CA -0.698 44.367 45.100 -0.058 0.000 0.890 146 G HN 0.888 nan 8.290 nan 0.000 0.485 147 H N 1.390 120.318 119.070 -0.237 0.000 3.275 147 H HA 0.382 4.935 4.556 -0.005 0.000 0.326 147 H C -2.872 172.256 175.328 -0.333 0.000 1.096 147 H CA -1.678 54.242 56.048 -0.212 0.000 1.579 147 H CB 3.162 32.847 29.762 -0.129 0.000 1.834 147 H HN 0.383 nan 8.280 nan 0.000 0.510 148 P HA 0.123 nan 4.420 nan 0.000 0.286 148 P C -0.075 177.072 177.300 -0.255 0.000 1.269 148 P CA -0.554 62.326 63.100 -0.367 0.000 0.787 148 P CB 1.608 33.160 31.700 -0.247 0.000 0.920 149 I N 2.889 123.269 120.570 -0.317 0.000 2.224 149 I HA 0.462 4.629 4.170 -0.005 0.000 0.293 149 I C 0.715 176.824 176.117 -0.013 0.000 1.155 149 I CA -0.382 60.785 61.300 -0.222 0.000 1.297 149 I CB -1.093 36.790 38.000 -0.194 0.000 1.487 149 I HN 0.378 nan 8.210 nan 0.000 0.564 150 A N 3.213 126.076 122.820 0.071 0.000 2.609 150 A HA 0.917 5.234 4.320 -0.005 0.000 0.291 150 A C 0.096 177.769 177.584 0.149 0.000 1.096 150 A CA -0.043 52.047 52.037 0.088 0.000 0.684 150 A CB 1.476 20.519 19.000 0.072 0.000 1.282 150 A HN 1.008 nan 8.150 nan 0.000 0.412 151 G N -0.847 108.045 108.800 0.153 0.000 2.615 151 G HA2 0.477 4.434 3.960 -0.005 0.000 0.218 151 G HA3 0.477 4.434 3.960 -0.005 0.000 0.218 151 G C 0.159 175.229 174.900 0.283 0.000 1.339 151 G CA 0.352 45.671 45.100 0.364 0.000 0.884 151 G HN 2.771 nan 8.290 nan 0.000 0.559 152 T N -3.913 110.779 114.554 0.231 0.000 2.590 152 T HA 0.662 5.009 4.350 -0.005 0.000 0.282 152 T C 0.845 175.516 174.700 -0.047 0.000 0.989 152 T CA 0.641 62.752 62.100 0.018 0.000 1.091 152 T CB 1.299 70.099 68.868 -0.115 0.000 1.460 152 T HN 0.950 nan 8.240 nan 0.000 0.499 153 E N 0.153 120.284 120.200 -0.114 0.000 2.482 153 E HA 0.220 4.567 4.350 -0.005 0.000 0.196 153 E C 0.392 176.841 176.600 -0.252 0.000 1.047 153 E CA 0.134 56.477 56.400 -0.095 0.000 0.869 153 E CB -0.199 29.434 29.700 -0.110 0.000 0.836 153 E HN 0.246 nan 8.360 nan 0.000 0.520 154 K N 0.851 120.926 120.400 -0.541 0.000 2.276 154 K HA 0.319 4.636 4.320 -0.005 0.000 0.259 154 K C 0.019 176.249 176.600 -0.616 0.000 1.001 154 K CA 0.003 55.834 56.287 -0.759 0.000 0.927 154 K CB 0.985 32.832 32.500 -1.089 0.000 0.969 154 K HN -0.009 nan 8.250 nan 0.000 0.490 155 S N -0.972 114.520 115.700 -0.347 0.000 2.564 155 S HA 0.754 5.222 4.470 -0.005 0.000 0.274 155 S C -0.740 173.969 174.600 0.182 0.000 1.124 155 S CA -0.223 57.974 58.200 -0.004 0.000 0.869 155 S CB 2.061 65.276 63.200 0.025 0.000 1.105 155 S HN 0.868 nan 8.310 nan 0.000 0.472 156 G N 0.043 109.004 108.800 0.268 0.000 2.907 156 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.686 156 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.686 156 G C 0.230 175.330 174.900 0.333 0.000 1.115 156 G CA -0.320 44.948 45.100 0.279 0.000 0.760 156 G HN 0.986 nan 8.290 nan 0.000 0.620 157 V N 1.301 121.344 119.914 0.214 0.000 2.867 157 V HA -0.104 4.013 4.120 -0.005 0.000 0.260 157 V C 2.401 178.575 176.094 0.132 0.000 1.099 157 V CA 3.121 65.523 62.300 0.170 0.000 1.122 157 V CB -0.289 31.596 31.823 0.105 0.000 0.708 157 V HN 0.810 nan 8.190 nan 0.000 0.490 158 E N -1.023 119.223 120.200 0.077 0.000 2.274 158 E HA -0.130 4.217 4.350 -0.005 0.000 0.194 158 E C 1.392 177.896 176.600 -0.160 0.000 0.996 158 E CA 1.049 57.392 56.400 -0.094 0.000 0.840 158 E CB -0.378 29.170 29.700 -0.252 0.000 0.772 158 E HN 0.808 nan 8.360 nan 0.000 0.491 159 Y N 0.942 121.349 120.300 0.179 0.000 2.457 159 Y HA 0.181 4.728 4.550 -0.005 0.000 0.263 159 Y C 0.702 176.853 175.900 0.418 0.000 1.164 159 Y CA -0.255 57.985 58.100 0.234 0.000 1.274 159 Y CB 0.020 38.558 38.460 0.130 0.000 1.097 159 Y HN -0.082 nan 8.280 nan 0.000 0.523 160 S N 0.851 116.789 115.700 0.396 0.000 2.572 160 S HA 0.469 4.936 4.470 -0.005 0.000 0.279 160 S C -0.560 174.096 174.600 0.093 0.000 1.341 160 S CA -0.408 57.892 58.200 0.166 0.000 1.043 160 S CB 0.657 63.892 63.200 0.058 0.000 0.887 160 S HN 0.265 nan 8.310 nan 0.000 0.516 161 L N 1.627 122.842 121.223 -0.013 0.000 2.388 161 L HA 0.436 4.773 4.340 -0.005 0.000 0.264 161 L C 0.165 177.008 176.870 -0.045 0.000 0.998 161 L CA -0.932 53.909 54.840 0.002 0.000 0.817 161 L CB 2.032 44.112 42.059 0.036 0.000 1.338 161 L HN 0.823 nan 8.230 nan 0.000 0.414 162 D N -0.689 119.702 120.400 -0.016 0.000 2.340 162 D HA -0.080 4.558 4.640 -0.005 0.000 0.220 162 D C 0.575 176.877 176.300 0.004 0.000 1.039 162 D CA 0.281 54.275 54.000 -0.010 0.000 0.866 162 D CB -0.124 40.671 40.800 -0.009 0.000 0.913 162 D HN 0.586 nan 8.370 nan 0.000 0.523 163 N N -0.098 118.594 118.700 -0.014 0.000 2.299 163 N HA 0.036 4.773 4.740 -0.005 0.000 0.246 163 N C 1.081 176.558 175.510 -0.054 0.000 1.254 163 N CA -0.424 52.627 53.050 0.002 0.000 0.879 163 N CB -0.348 38.146 38.487 0.012 0.000 1.214 163 N HN 0.059 nan 8.380 nan 0.000 0.510 164 L N 0.171 121.271 121.223 -0.205 0.000 2.079 164 L HA -0.067 4.271 4.340 -0.005 0.000 0.210 164 L C 0.986 177.616 176.870 -0.401 0.000 1.081 164 L CA 1.823 56.420 54.840 -0.405 0.000 0.752 164 L CB -0.385 41.189 42.059 -0.807 0.000 0.896 164 L HN 0.195 nan 8.230 nan 0.000 0.433 165 Y N -0.943 119.422 120.300 0.108 0.000 2.482 165 Y HA 0.201 4.748 4.550 -0.005 0.000 0.270 165 Y C 0.757 176.711 175.900 0.090 0.000 1.152 165 Y CA -0.705 57.469 58.100 0.123 0.000 1.292 165 Y CB -0.608 38.002 38.460 0.250 0.000 1.070 165 Y HN 0.131 nan 8.280 nan 0.000 0.528 166 E N 1.090 121.389 120.200 0.166 0.000 2.491 166 E HA 0.144 4.492 4.350 -0.005 0.000 0.250 166 E C 1.083 177.734 176.600 0.086 0.000 1.061 166 E CA 0.810 57.279 56.400 0.116 0.000 0.942 166 E CB -0.067 29.677 29.700 0.074 0.000 0.957 166 E HN 0.604 nan 8.360 nan 0.000 0.480 167 G N 3.062 111.912 108.800 0.083 0.000 2.159 167 G HA2 -0.249 3.709 3.960 -0.005 0.000 0.256 167 G HA3 -0.249 3.709 3.960 -0.005 0.000 0.256 167 G C 0.041 174.970 174.900 0.050 0.000 0.977 167 G CA -0.065 45.068 45.100 0.055 0.000 0.652 167 G HN 0.307 nan 8.290 nan 0.000 0.531 168 K N 0.716 121.157 120.400 0.068 0.000 2.110 168 K HA 0.471 4.788 4.320 -0.005 0.000 0.263 168 K C 0.702 177.308 176.600 0.011 0.000 0.975 168 K CA -0.665 55.651 56.287 0.048 0.000 0.895 168 K CB 1.088 33.633 32.500 0.076 0.000 1.060 168 K HN 0.320 nan 8.250 nan 0.000 0.448 169 K N 0.916 121.304 120.400 -0.022 0.000 2.382 169 K HA 0.196 4.513 4.320 -0.005 0.000 0.275 169 K C -0.276 176.223 176.600 -0.167 0.000 1.009 169 K CA -0.256 55.990 56.287 -0.068 0.000 0.970 169 K CB 0.586 33.066 32.500 -0.033 0.000 0.934 169 K HN 0.154 nan 8.250 nan 0.000 0.479 170 V N 4.953 124.726 119.914 -0.235 0.000 2.487 170 V HA 0.275 4.392 4.120 -0.005 0.000 0.298 170 V C -0.307 175.604 176.094 -0.306 0.000 1.028 170 V CA -0.935 61.104 62.300 -0.434 0.000 0.860 170 V CB 1.548 32.926 31.823 -0.742 0.000 0.991 170 V HN 0.573 nan 8.190 nan 0.000 0.427 171 I N 6.038 126.450 120.570 -0.263 0.000 2.315 171 I HA 0.443 4.610 4.170 -0.005 0.000 0.291 171 I C -0.117 175.973 176.117 -0.045 0.000 1.006 171 I CA -0.213 61.043 61.300 -0.073 0.000 1.265 171 I CB 1.166 39.206 38.000 0.067 0.000 1.387 171 I HN 0.390 nan 8.210 nan 0.000 0.475 172 L N 5.605 126.867 121.223 0.065 0.000 2.334 172 L HA 0.513 4.850 4.340 -0.005 0.000 0.275 172 L C 0.614 177.573 176.870 0.147 0.000 1.036 172 L CA -0.523 54.382 54.840 0.109 0.000 0.807 172 L CB 1.760 43.949 42.059 0.215 0.000 1.231 172 L HN 0.647 nan 8.230 nan 0.000 0.438 173 T N -1.127 113.439 114.554 0.019 0.000 3.427 173 T HA 0.365 4.712 4.350 -0.005 0.000 0.306 173 T C -2.302 172.349 174.700 -0.081 0.000 1.733 173 T CA -1.656 60.440 62.100 -0.007 0.000 1.599 173 T CB 0.198 69.040 68.868 -0.044 0.000 0.964 173 T HN 0.278 nan 8.240 nan 0.000 0.701 174 P HA 0.317 nan 4.420 nan 0.000 0.274 174 P C 0.053 177.290 177.300 -0.106 0.000 1.231 174 P CA 0.090 63.086 63.100 -0.174 0.000 0.790 174 P CB 1.291 32.797 31.700 -0.324 0.000 0.951 175 T N -2.282 112.237 114.554 -0.058 0.000 2.888 175 T HA 0.324 4.671 4.350 -0.005 0.000 0.288 175 T C 1.166 175.875 174.700 0.014 0.000 1.063 175 T CA -0.768 61.345 62.100 0.021 0.000 1.010 175 T CB 1.557 70.487 68.868 0.103 0.000 1.214 175 T HN 0.284 nan 8.240 nan 0.000 0.533 176 K N 0.585 121.013 120.400 0.046 0.000 2.218 176 K HA -0.095 4.222 4.320 -0.005 0.000 0.205 176 K C 1.795 178.412 176.600 0.028 0.000 1.046 176 K CA 1.649 57.953 56.287 0.029 0.000 0.933 176 K CB -0.234 32.288 32.500 0.038 0.000 0.728 176 K HN 0.607 nan 8.250 nan 0.000 0.454 177 K N -0.065 120.365 120.400 0.050 0.000 2.365 177 K HA 0.022 4.339 4.320 -0.005 0.000 0.197 177 K C -0.061 176.552 176.600 0.021 0.000 1.042 177 K CA 0.577 56.891 56.287 0.044 0.000 0.987 177 K CB 0.165 32.709 32.500 0.074 0.000 0.779 177 K HN 0.103 nan 8.250 nan 0.000 0.484 178 T N 2.380 116.934 114.554 -0.001 0.000 2.902 178 T HA -0.069 4.279 4.350 -0.005 0.000 0.301 178 T C -0.069 174.613 174.700 -0.030 0.000 1.012 178 T CA -0.029 62.053 62.100 -0.030 0.000 1.151 178 T CB 0.508 69.331 68.868 -0.076 0.000 0.946 178 T HN 0.078 nan 8.240 nan 0.000 0.542 179 D N 2.314 122.698 120.400 -0.026 0.000 2.382 179 D HA 0.037 4.674 4.640 -0.005 0.000 0.259 179 D C 1.000 177.283 176.300 -0.027 0.000 1.224 179 D CA 0.055 54.043 54.000 -0.020 0.000 0.894 179 D CB 0.742 41.533 40.800 -0.015 0.000 1.127 179 D HN 0.429 nan 8.370 nan 0.000 0.487 180 K N 2.595 122.983 120.400 -0.021 0.000 2.211 180 K HA -0.095 4.222 4.320 -0.005 0.000 0.203 180 K C 1.718 178.318 176.600 -0.001 0.000 1.050 180 K CA 0.931 57.207 56.287 -0.018 0.000 0.945 180 K CB 0.327 32.820 32.500 -0.012 0.000 0.732 180 K HN 0.388 nan 8.250 nan 0.000 0.451 181 K N 0.080 120.482 120.400 0.003 0.000 2.155 181 K HA -0.060 4.258 4.320 -0.005 0.000 0.203 181 K C 2.026 178.636 176.600 0.018 0.000 1.052 181 K CA 0.828 57.123 56.287 0.014 0.000 0.948 181 K CB 0.048 32.556 32.500 0.014 0.000 0.728 181 K HN 0.083 nan 8.250 nan 0.000 0.448 182 R N 0.571 121.074 120.500 0.005 0.000 2.119 182 R HA -0.031 4.306 4.340 -0.005 0.000 0.222 182 R C 2.257 178.560 176.300 0.004 0.000 1.088 182 R CA 0.462 56.564 56.100 0.003 0.000 0.984 182 R CB -0.234 30.048 30.300 -0.030 0.000 0.884 182 R HN 0.046 nan 8.270 nan 0.000 0.447 183 L N 1.737 122.955 121.223 -0.008 0.000 2.017 183 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 183 L C 1.737 178.654 176.870 0.079 0.000 1.073 183 L CA 1.879 56.726 54.840 0.013 0.000 0.745 183 L CB -0.250 41.788 42.059 -0.035 0.000 0.894 183 L HN -0.033 nan 8.230 nan 0.000 0.432 184 K N -0.922 119.518 120.400 0.068 0.000 2.063 184 K HA -0.216 4.101 4.320 -0.005 0.000 0.208 184 K C 2.035 178.676 176.600 0.068 0.000 1.048 184 K CA 1.740 58.074 56.287 0.078 0.000 0.928 184 K CB -0.549 31.984 32.500 0.055 0.000 0.713 184 K HN 0.278 nan 8.250 nan 0.000 0.442 185 L N 1.007 122.264 121.223 0.056 0.000 1.994 185 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 185 L C 2.053 178.958 176.870 0.058 0.000 1.071 185 L CA 1.555 56.422 54.840 0.045 0.000 0.745 185 L CB -0.454 41.642 42.059 0.063 0.000 0.892 185 L HN -0.105 nan 8.230 nan 0.000 0.431 186 V N 0.133 120.120 119.914 0.120 0.000 2.343 186 V HA -0.320 3.797 4.120 -0.005 0.000 0.247 186 V C 2.701 178.898 176.094 0.173 0.000 1.051 186 V CA 2.177 64.570 62.300 0.154 0.000 1.036 186 V CB -0.775 31.129 31.823 0.135 0.000 0.654 186 V HN 0.577 nan 8.190 nan 0.000 0.451 187 K N 0.142 120.655 120.400 0.188 0.000 2.032 187 K HA -0.244 4.073 4.320 -0.005 0.000 0.209 187 K C 2.402 179.090 176.600 0.146 0.000 1.048 187 K CA 1.888 58.301 56.287 0.209 0.000 0.927 187 K CB -0.200 32.405 32.500 0.175 0.000 0.712 187 K HN 0.264 nan 8.250 nan 0.000 0.441 188 R N 0.109 120.652 120.500 0.072 0.000 2.115 188 R HA -0.074 4.264 4.340 -0.005 0.000 0.230 188 R C 2.097 178.390 176.300 -0.011 0.000 1.111 188 R CA 1.057 57.174 56.100 0.030 0.000 0.976 188 R CB 0.004 30.306 30.300 0.003 0.000 0.870 188 R HN 0.085 nan 8.270 nan 0.000 0.445 189 V N -0.667 119.198 119.914 -0.082 0.000 2.358 189 V HA -0.235 3.882 4.120 -0.005 0.000 0.246 189 V C 1.579 177.579 176.094 -0.158 0.000 1.047 189 V CA 1.656 63.829 62.300 -0.212 0.000 1.035 189 V CB -0.448 31.127 31.823 -0.414 0.000 0.658 189 V HN 0.472 nan 8.190 nan 0.000 0.452 190 W N 0.433 121.729 121.300 -0.007 0.000 2.363 190 W HA -0.157 4.500 4.660 -0.005 0.000 0.296 190 W C 2.500 179.007 176.519 -0.022 0.000 1.212 190 W CA 1.377 58.704 57.345 -0.029 0.000 1.260 190 W CB -0.108 29.321 29.460 -0.051 0.000 1.131 190 W HN 0.258 nan 8.180 nan 0.000 0.530 191 E N -0.039 120.280 120.200 0.200 0.000 2.072 191 E HA -0.202 4.145 4.350 -0.005 0.000 0.191 191 E C 1.588 178.231 176.600 0.072 0.000 0.985 191 E CA 1.395 57.864 56.400 0.115 0.000 0.801 191 E CB -0.270 29.473 29.700 0.072 0.000 0.750 191 E HN 0.152 nan 8.360 nan 0.000 0.452 192 D N 0.030 120.446 120.400 0.026 0.000 2.221 192 D HA -0.132 4.505 4.640 -0.005 0.000 0.204 192 D C 1.745 178.047 176.300 0.003 0.000 0.982 192 D CA 1.079 55.072 54.000 -0.011 0.000 0.857 192 D CB 0.061 40.819 40.800 -0.071 0.000 0.934 192 D HN 0.209 nan 8.370 nan 0.000 0.475 193 V N -3.815 116.122 119.914 0.039 0.000 3.514 193 V HA 0.563 4.680 4.120 -0.005 0.000 0.301 193 V C 1.358 177.569 176.094 0.195 0.000 1.346 193 V CA 0.551 62.907 62.300 0.094 0.000 1.156 193 V CB 0.153 32.016 31.823 0.067 0.000 1.029 193 V HN 0.205 nan 8.190 nan 0.000 0.428 194 G N -0.618 108.276 108.800 0.157 0.000 2.195 194 G HA2 -0.128 3.829 3.960 -0.005 0.000 0.224 194 G HA3 -0.128 3.829 3.960 -0.005 0.000 0.224 194 G C 0.662 175.658 174.900 0.161 0.000 0.990 194 G CA -0.105 45.084 45.100 0.148 0.000 0.639 194 G HN 1.420 nan 8.290 nan 0.000 0.514 195 G N -0.558 108.368 108.800 0.210 0.000 2.544 195 G HA2 0.554 4.511 3.960 -0.005 0.000 0.242 195 G HA3 0.554 4.511 3.960 -0.005 0.000 0.242 195 G C -0.094 174.851 174.900 0.076 0.000 1.247 195 G CA 0.394 45.588 45.100 0.156 0.000 0.840 195 G HN 1.034 nan 8.290 nan 0.000 0.578 196 V N 2.061 121.983 119.914 0.015 0.000 2.334 196 V HA 0.253 4.370 4.120 -0.005 0.000 0.281 196 V C 0.122 176.176 176.094 -0.066 0.000 1.016 196 V CA -0.685 61.607 62.300 -0.014 0.000 0.832 196 V CB 1.301 33.118 31.823 -0.010 0.000 0.999 196 V HN 0.498 nan 8.190 nan 0.000 0.439 197 V N 6.099 125.963 119.914 -0.084 0.000 2.465 197 V HA 0.510 4.627 4.120 -0.005 0.000 0.279 197 V C 0.207 176.158 176.094 -0.237 0.000 1.045 197 V CA -0.238 61.970 62.300 -0.152 0.000 0.938 197 V CB 1.436 33.193 31.823 -0.111 0.000 0.986 197 V HN 1.075 nan 8.190 nan 0.000 0.467 198 E N 3.785 123.844 120.200 -0.236 0.000 2.433 198 E HA 0.604 4.952 4.350 -0.005 0.000 0.273 198 E C -1.992 174.498 176.600 -0.183 0.000 0.950 198 E CA -0.969 55.269 56.400 -0.271 0.000 0.796 198 E CB 1.934 31.573 29.700 -0.101 0.000 1.330 198 E HN 0.379 nan 8.360 nan 0.000 0.455 199 Y N 0.272 120.592 120.300 0.034 0.000 2.409 199 Y HA 0.568 5.115 4.550 -0.005 0.000 0.339 199 Y C 0.105 176.047 175.900 0.070 0.000 1.033 199 Y CA -1.014 57.111 58.100 0.041 0.000 1.094 199 Y CB 2.050 40.530 38.460 0.033 0.000 1.210 199 Y HN 0.411 nan 8.280 nan 0.000 0.456 200 M N 1.566 121.331 119.600 0.276 0.000 2.484 200 M HA 0.359 4.836 4.480 -0.005 0.000 0.289 200 M C -0.357 176.050 176.300 0.179 0.000 1.206 200 M CA -1.004 54.431 55.300 0.224 0.000 0.892 200 M CB 2.578 35.345 32.600 0.279 0.000 1.712 200 M HN 0.717 nan 8.290 nan 0.000 0.462 201 S N 1.032 116.824 115.700 0.153 0.000 2.573 201 S HA 0.201 4.668 4.470 -0.005 0.000 0.277 201 S C -2.198 172.493 174.600 0.152 0.000 1.346 201 S CA -0.745 57.532 58.200 0.129 0.000 1.034 201 S CB 0.207 63.486 63.200 0.132 0.000 0.879 201 S HN 0.464 nan 8.310 nan 0.000 0.528 202 P HA -0.111 nan 4.420 nan 0.000 0.216 202 P C 0.985 178.401 177.300 0.194 0.000 1.150 202 P CA 1.418 64.560 63.100 0.070 0.000 0.843 202 P CB 0.026 31.664 31.700 -0.103 0.000 0.787 203 E N -1.077 119.255 120.200 0.220 0.000 2.051 203 E HA -0.095 4.252 4.350 -0.005 0.000 0.189 203 E C 1.858 178.605 176.600 0.244 0.000 0.979 203 E CA 0.532 57.068 56.400 0.227 0.000 0.803 203 E CB -1.153 28.660 29.700 0.187 0.000 0.761 203 E HN 0.084 nan 8.360 nan 0.000 0.451 204 L N 1.030 122.383 121.223 0.216 0.000 2.012 204 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 204 L C 2.376 179.433 176.870 0.312 0.000 1.073 204 L CA 1.976 56.951 54.840 0.224 0.000 0.748 204 L CB -0.639 41.520 42.059 0.167 0.000 0.891 204 L HN 0.324 nan 8.230 nan 0.000 0.431 205 H N -0.366 118.850 119.070 0.243 0.000 2.289 205 H HA -0.220 4.334 4.556 -0.005 0.000 0.294 205 H C 1.651 177.206 175.328 0.378 0.000 1.095 205 H CA 2.387 58.641 56.048 0.343 0.000 1.256 205 H CB -0.207 29.724 29.762 0.281 0.000 1.359 205 H HN 0.413 nan 8.280 nan 0.000 0.487 206 D N -0.479 120.251 120.400 0.551 0.000 2.178 206 D HA -0.133 4.504 4.640 -0.005 0.000 0.202 206 D C 2.069 178.530 176.300 0.270 0.000 0.974 206 D CA 0.847 55.119 54.000 0.453 0.000 0.841 206 D CB -0.620 40.416 40.800 0.393 0.000 0.953 206 D HN 0.476 nan 8.370 nan 0.000 0.478 207 Y N 1.136 121.516 120.300 0.133 0.000 2.163 207 Y HA -0.194 4.353 4.550 -0.005 0.000 0.288 207 Y C 2.172 178.045 175.900 -0.045 0.000 1.136 207 Y CA 1.155 59.288 58.100 0.055 0.000 1.147 207 Y CB -0.339 38.150 38.460 0.048 0.000 0.987 207 Y HN -0.208 nan 8.280 nan 0.000 0.509 208 V N -0.192 119.716 119.914 -0.010 0.000 2.287 208 V HA -0.313 3.804 4.120 -0.005 0.000 0.248 208 V C 1.957 177.664 176.094 -0.645 0.000 1.053 208 V CA 2.253 64.345 62.300 -0.347 0.000 1.027 208 V CB -0.840 30.739 31.823 -0.407 0.000 0.646 208 V HN 0.368 nan 8.190 nan 0.000 0.447 209 F N 0.679 120.421 119.950 -0.347 0.000 2.698 209 F HA 0.248 4.772 4.527 -0.005 0.000 0.295 209 F C 2.261 177.595 175.800 -0.776 0.000 1.124 209 F CA 0.678 58.390 58.000 -0.481 0.000 1.426 209 F CB -0.877 37.834 39.000 -0.483 0.000 1.120 209 F HN 0.154 nan 8.300 nan 0.000 0.583 210 G N -0.159 108.402 108.800 -0.398 0.000 2.442 210 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.219 210 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.219 210 G C 1.794 176.590 174.900 -0.174 0.000 1.141 210 G CA 1.478 46.462 45.100 -0.194 0.000 0.763 210 G HN 0.352 nan 8.290 nan 0.000 0.554 211 V N 0.555 120.282 119.914 -0.311 0.000 2.795 211 V HA 0.057 4.174 4.120 -0.005 0.000 0.243 211 V C 2.611 178.604 176.094 -0.169 0.000 1.069 211 V CA 1.644 63.802 62.300 -0.236 0.000 1.089 211 V CB 0.242 31.870 31.823 -0.325 0.000 0.756 211 V HN 0.404 nan 8.190 nan 0.000 0.471 212 V N -1.376 118.400 119.914 -0.230 0.000 3.541 212 V HA 0.266 4.383 4.120 -0.005 0.000 0.267 212 V C 1.776 177.869 176.094 -0.001 0.000 1.213 212 V CA 1.734 63.946 62.300 -0.147 0.000 1.149 212 V CB -0.041 31.639 31.823 -0.239 0.000 0.822 212 V HN 0.559 nan 8.190 nan 0.000 0.462 213 S N -0.406 115.329 115.700 0.058 0.000 3.472 213 S HA 0.145 4.612 4.470 -0.005 0.000 0.247 213 S C 1.677 176.595 174.600 0.530 0.000 1.084 213 S CA 0.664 59.056 58.200 0.321 0.000 0.795 213 S CB -0.294 63.172 63.200 0.442 0.000 0.892 213 S HN 0.716 nan 8.310 nan 0.000 0.513 214 H N 1.046 120.378 119.070 0.435 0.000 2.363 214 H HA 0.073 4.626 4.556 -0.005 0.000 0.301 214 H C 2.155 177.747 175.328 0.439 0.000 1.074 214 H CA 1.215 57.618 56.048 0.591 0.000 1.354 214 H CB -0.084 30.003 29.762 0.540 0.000 1.397 214 H HN 0.266 nan 8.280 nan 0.000 0.516 215 L N 1.967 123.370 121.223 0.300 0.000 1.956 215 L HA -0.106 4.231 4.340 -0.005 0.000 0.216 215 L C -0.909 175.956 176.870 -0.008 0.000 1.073 215 L CA 1.926 56.822 54.840 0.093 0.000 0.762 215 L CB -1.153 40.903 42.059 -0.006 0.000 0.889 215 L HN 0.067 nan 8.230 nan 0.000 0.433 216 P HA -0.147 nan 4.420 nan 0.000 0.217 216 P C 1.038 178.190 177.300 -0.248 0.000 1.148 216 P CA 1.705 64.711 63.100 -0.156 0.000 0.828 216 P CB -0.141 31.487 31.700 -0.120 0.000 0.783 217 H N -0.731 118.211 119.070 -0.213 0.000 2.326 217 H HA 0.001 4.554 4.556 -0.005 0.000 0.301 217 H C 2.053 177.286 175.328 -0.158 0.000 1.081 217 H CA 1.747 57.511 56.048 -0.474 0.000 1.334 217 H CB -0.974 28.179 29.762 -1.015 0.000 1.385 217 H HN 0.006 nan 8.280 nan 0.000 0.504 218 A N 0.227 123.228 122.820 0.300 0.000 1.917 218 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 218 A C 2.582 180.175 177.584 0.014 0.000 1.182 218 A CA 1.922 54.077 52.037 0.197 0.000 0.633 218 A CB -0.944 17.985 19.000 -0.118 0.000 0.819 218 A HN 0.285 nan 8.150 nan 0.000 0.448 219 V N -0.655 119.161 119.914 -0.164 0.000 2.453 219 V HA -0.137 3.981 4.120 -0.005 0.000 0.247 219 V C 2.995 178.970 176.094 -0.198 0.000 1.048 219 V CA 1.693 63.825 62.300 -0.280 0.000 1.049 219 V CB -0.776 30.720 31.823 -0.546 0.000 0.672 219 V HN 0.628 nan 8.190 nan 0.000 0.457 220 A N -0.375 122.287 122.820 -0.264 0.000 1.877 220 A HA -0.180 4.137 4.320 -0.005 0.000 0.216 220 A C 1.986 179.471 177.584 -0.167 0.000 1.186 220 A CA 1.805 53.664 52.037 -0.296 0.000 0.620 220 A CB -0.734 17.970 19.000 -0.493 0.000 0.822 220 A HN 0.470 nan 8.150 nan 0.000 0.443 221 F N 0.222 120.125 119.950 -0.079 0.000 2.171 221 F HA -0.087 4.437 4.527 -0.005 0.000 0.300 221 F C 2.740 178.552 175.800 0.021 0.000 1.090 221 F CA 0.948 58.943 58.000 -0.008 0.000 1.293 221 F CB -0.586 38.441 39.000 0.045 0.000 1.013 221 F HN 0.259 nan 8.300 nan 0.000 0.486 222 A N -0.369 122.560 122.820 0.182 0.000 1.970 222 A HA -0.048 4.269 4.320 -0.005 0.000 0.216 222 A C 2.199 179.847 177.584 0.107 0.000 1.170 222 A CA 0.715 52.825 52.037 0.122 0.000 0.645 222 A CB -0.973 18.061 19.000 0.057 0.000 0.816 222 A HN 0.396 nan 8.150 nan 0.000 0.447 223 L N -0.236 121.034 121.223 0.077 0.000 2.043 223 L HA -0.203 4.135 4.340 -0.005 0.000 0.212 223 L C 2.415 179.435 176.870 0.252 0.000 1.075 223 L CA 1.661 56.571 54.840 0.117 0.000 0.752 223 L CB -0.145 41.941 42.059 0.044 0.000 0.891 223 L HN 0.258 nan 8.230 nan 0.000 0.432 224 V N -0.752 119.334 119.914 0.287 0.000 2.407 224 V HA -0.274 3.843 4.120 -0.005 0.000 0.245 224 V C 2.065 178.365 176.094 0.343 0.000 1.041 224 V CA 1.891 64.472 62.300 0.467 0.000 1.040 224 V CB -0.489 31.584 31.823 0.418 0.000 0.671 224 V HN 0.519 nan 8.190 nan 0.000 0.455 225 D N 0.174 120.715 120.400 0.235 0.000 2.149 225 D HA -0.189 4.448 4.640 -0.005 0.000 0.198 225 D C 2.110 178.423 176.300 0.022 0.000 0.990 225 D CA 1.906 56.011 54.000 0.175 0.000 0.839 225 D CB -0.037 40.867 40.800 0.174 0.000 0.948 225 D HN 0.413 nan 8.370 nan 0.000 0.460 226 T N -0.072 114.442 114.554 -0.067 0.000 2.720 226 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 226 T C 1.791 176.234 174.700 -0.428 0.000 1.037 226 T CA 0.798 62.665 62.100 -0.389 0.000 1.144 226 T CB -0.270 68.509 68.868 -0.148 0.000 0.864 226 T HN 0.092 nan 8.240 nan 0.000 0.444 227 L N 0.599 121.673 121.223 -0.247 0.000 2.131 227 L HA 0.017 4.354 4.340 -0.005 0.000 0.210 227 L C 2.279 178.987 176.870 -0.270 0.000 1.092 227 L CA 1.197 55.762 54.840 -0.458 0.000 0.759 227 L CB -0.706 40.736 42.059 -1.028 0.000 0.903 227 L HN 0.338 nan 8.230 nan 0.000 0.435 228 I N -0.715 119.884 120.570 0.047 0.000 2.142 228 I HA -0.320 3.848 4.170 -0.005 0.000 0.240 228 I C 2.466 178.636 176.117 0.088 0.000 1.078 228 I CA 1.837 63.259 61.300 0.204 0.000 1.343 228 I CB -0.738 37.401 38.000 0.233 0.000 1.046 228 I HN 0.479 nan 8.210 nan 0.000 0.405 229 H N -0.067 119.048 119.070 0.075 0.000 2.544 229 H HA 0.157 4.710 4.556 -0.005 0.000 0.269 229 H C 1.766 177.105 175.328 0.019 0.000 0.970 229 H CA 0.453 56.529 56.048 0.046 0.000 1.219 229 H CB -0.368 29.420 29.762 0.044 0.000 1.421 229 H HN 0.228 nan 8.280 nan 0.000 0.555 230 M N 0.365 119.918 119.600 -0.077 0.000 2.556 230 M HA 0.137 4.614 4.480 -0.005 0.000 0.245 230 M C 0.326 176.603 176.300 -0.038 0.000 1.128 230 M CA -0.001 55.287 55.300 -0.020 0.000 1.069 230 M CB 0.225 32.771 32.600 -0.091 0.000 1.469 230 M HN 0.075 nan 8.290 nan 0.000 0.494 231 S N 0.562 116.240 115.700 -0.037 0.000 2.600 231 S HA 0.327 4.794 4.470 -0.005 0.000 0.265 231 S C 0.315 174.931 174.600 0.026 0.000 1.325 231 S CA 0.031 58.224 58.200 -0.011 0.000 1.002 231 S CB 1.340 64.555 63.200 0.025 0.000 0.921 231 S HN 0.254 nan 8.310 nan 0.000 0.554 232 T N 0.475 115.044 114.554 0.026 0.000 2.792 232 T HA 0.413 4.760 4.350 -0.005 0.000 0.303 232 T C -2.171 172.546 174.700 0.029 0.000 1.310 232 T CA -1.134 60.982 62.100 0.027 0.000 1.007 232 T CB 1.073 69.950 68.868 0.015 0.000 1.335 232 T HN 0.219 nan 8.240 nan 0.000 0.504 233 P HA 0.024 nan 4.420 nan 0.000 0.221 233 P C 0.976 178.289 177.300 0.022 0.000 1.145 233 P CA 0.814 63.928 63.100 0.024 0.000 0.795 233 P CB 0.306 32.018 31.700 0.019 0.000 0.775 234 E N -0.868 119.343 120.200 0.018 0.000 2.216 234 E HA 0.037 4.384 4.350 -0.005 0.000 0.192 234 E C -0.094 176.523 176.600 0.028 0.000 0.988 234 E CA 0.328 56.738 56.400 0.017 0.000 0.834 234 E CB 0.365 30.069 29.700 0.007 0.000 0.772 234 E HN -0.035 nan 8.360 nan 0.000 0.479 235 V N 1.000 120.933 119.914 0.031 0.000 2.852 235 V HA 0.148 4.265 4.120 -0.005 0.000 0.300 235 V C -2.058 174.069 176.094 0.054 0.000 1.205 235 V CA -0.917 61.413 62.300 0.049 0.000 0.940 235 V CB 2.002 33.838 31.823 0.023 0.000 1.047 235 V HN 0.025 nan 8.190 nan 0.000 0.429 236 D N 5.415 125.868 120.400 0.089 0.000 2.412 236 D HA 0.343 4.980 4.640 -0.005 0.000 0.224 236 D C 0.926 177.271 176.300 0.074 0.000 1.093 236 D CA -0.180 53.873 54.000 0.088 0.000 0.850 236 D CB 1.554 42.414 40.800 0.099 0.000 1.046 236 D HN 0.546 nan 8.370 nan 0.000 0.507 237 L N 3.008 124.191 121.223 -0.066 0.000 2.291 237 L HA -0.061 4.276 4.340 -0.005 0.000 0.214 237 L C 1.649 178.331 176.870 -0.313 0.000 1.120 237 L CA 0.397 55.129 54.840 -0.179 0.000 0.799 237 L CB -0.250 41.577 42.059 -0.386 0.000 0.925 237 L HN 0.394 nan 8.230 nan 0.000 0.446 238 F N 0.467 120.354 119.950 -0.106 0.000 2.408 238 F HA -0.163 4.361 4.527 -0.005 0.000 0.300 238 F C 2.236 177.950 175.800 -0.144 0.000 1.090 238 F CA 0.914 58.827 58.000 -0.146 0.000 1.427 238 F CB -0.386 38.561 39.000 -0.090 0.000 1.070 238 F HN -0.018 nan 8.300 nan 0.000 0.549 239 K N -0.408 119.947 120.400 -0.076 0.000 2.442 239 K HA -0.090 4.227 4.320 -0.005 0.000 0.198 239 K C -0.382 175.817 176.600 -0.669 0.000 1.042 239 K CA 0.773 56.835 56.287 -0.375 0.000 0.958 239 K CB -0.535 31.646 32.500 -0.531 0.000 0.766 239 K HN 0.321 nan 8.250 nan 0.000 0.474 240 Y N 1.889 122.145 120.300 -0.073 0.000 2.747 240 Y HA 0.259 4.806 4.550 -0.005 0.000 0.362 240 Y C -1.965 173.897 175.900 -0.063 0.000 1.026 240 Y CA -2.388 55.671 58.100 -0.067 0.000 1.135 240 Y CB 0.409 38.819 38.460 -0.084 0.000 1.175 240 Y HN 0.021 nan 8.280 nan 0.000 0.643 241 P HA 0.469 nan 4.420 nan 0.000 0.289 241 P C 0.748 178.125 177.300 0.130 0.000 1.300 241 P CA -0.401 62.796 63.100 0.161 0.000 0.828 241 P CB 1.685 33.525 31.700 0.233 0.000 1.235 242 G N -1.284 107.593 108.800 0.128 0.000 2.155 242 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.257 242 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.257 242 G C 0.804 175.734 174.900 0.050 0.000 0.983 242 G CA 0.261 45.395 45.100 0.056 0.000 0.676 242 G HN 0.902 nan 8.290 nan 0.000 0.528 243 G N -0.929 107.919 108.800 0.080 0.000 3.314 243 G HA2 0.557 4.514 3.960 -0.005 0.000 0.238 243 G HA3 0.557 4.514 3.960 -0.005 0.000 0.238 243 G C 1.365 176.312 174.900 0.078 0.000 1.184 243 G CA 1.408 46.547 45.100 0.066 0.000 0.806 243 G HN 1.854 nan 8.290 nan 0.000 0.536 244 G N -0.471 108.363 108.800 0.056 0.000 2.255 244 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.196 244 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.196 244 G C 0.932 175.890 174.900 0.096 0.000 0.998 244 G CA 0.382 45.473 45.100 -0.014 0.000 0.656 244 G HN 0.395 nan 8.290 nan 0.000 0.490 245 F N 1.711 121.693 119.950 0.054 0.000 2.171 245 F HA 0.159 4.683 4.527 -0.005 0.000 0.300 245 F C 2.399 178.229 175.800 0.051 0.000 1.090 245 F CA 2.507 60.561 58.000 0.089 0.000 1.293 245 F CB -0.054 38.976 39.000 0.050 0.000 1.013 245 F HN 0.212 nan 8.300 nan 0.000 0.486 246 K N 0.307 120.730 120.400 0.038 0.000 2.025 246 K HA -0.187 4.130 4.320 -0.005 0.000 0.207 246 K C 1.555 178.040 176.600 -0.192 0.000 1.049 246 K CA 2.230 58.476 56.287 -0.068 0.000 0.933 246 K CB -0.309 32.211 32.500 0.033 0.000 0.714 246 K HN 0.331 nan 8.250 nan 0.000 0.438 247 D N -0.371 119.895 120.400 -0.224 0.000 2.144 247 D HA -0.134 4.503 4.640 -0.005 0.000 0.200 247 D C 1.494 177.639 176.300 -0.257 0.000 0.978 247 D CA 1.054 54.889 54.000 -0.275 0.000 0.833 247 D CB -0.092 40.477 40.800 -0.385 0.000 0.961 247 D HN 0.144 nan 8.370 nan 0.000 0.470 248 F N 0.604 120.440 119.950 -0.190 0.000 2.407 248 F HA 0.030 4.554 4.527 -0.005 0.000 0.299 248 F C 2.184 177.787 175.800 -0.327 0.000 1.097 248 F CA 0.872 58.739 58.000 -0.221 0.000 1.422 248 F CB -0.719 38.173 39.000 -0.181 0.000 1.067 248 F HN -0.006 nan 8.300 nan 0.000 0.539 249 T N -3.178 111.218 114.554 -0.262 0.000 3.176 249 T HA 0.157 4.504 4.350 -0.005 0.000 0.263 249 T C 1.769 176.276 174.700 -0.323 0.000 1.021 249 T CA -0.368 61.502 62.100 -0.383 0.000 0.905 249 T CB -0.141 68.328 68.868 -0.665 0.000 1.057 249 T HN 0.167 nan 8.240 nan 0.000 0.558 250 R N 1.932 122.280 120.500 -0.253 0.000 2.103 250 R HA -0.097 4.240 4.340 -0.005 0.000 0.242 250 R C 2.244 178.396 176.300 -0.248 0.000 1.142 250 R CA 2.142 58.118 56.100 -0.207 0.000 0.960 250 R CB -0.569 29.633 30.300 -0.165 0.000 0.858 250 R HN 0.748 nan 8.270 nan 0.000 0.439 251 I N -2.151 118.213 120.570 -0.343 0.000 3.176 251 I HA 0.083 4.250 4.170 -0.005 0.000 0.275 251 I C 1.809 177.563 176.117 -0.606 0.000 1.298 251 I CA 1.132 62.161 61.300 -0.450 0.000 1.445 251 I CB -0.286 37.279 38.000 -0.725 0.000 1.075 251 I HN 0.063 nan 8.210 nan 0.000 0.482 252 A N 1.803 124.298 122.820 -0.541 0.000 2.119 252 A HA -0.044 4.273 4.320 -0.005 0.000 0.217 252 A C 2.061 179.588 177.584 -0.094 0.000 1.153 252 A CA 0.847 52.588 52.037 -0.494 0.000 0.692 252 A CB -0.405 18.445 19.000 -0.250 0.000 0.799 252 A HN 0.475 nan 8.150 nan 0.000 0.458 253 K N 0.747 121.083 120.400 -0.106 0.000 2.505 253 K HA 0.152 4.469 4.320 -0.005 0.000 0.192 253 K C 0.324 176.937 176.600 0.022 0.000 1.025 253 K CA -0.030 56.246 56.287 -0.017 0.000 1.086 253 K CB 0.180 32.640 32.500 -0.067 0.000 0.840 253 K HN 0.361 nan 8.250 nan 0.000 0.514 254 S N 1.098 116.819 115.700 0.036 0.000 2.606 254 S HA -0.047 4.420 4.470 -0.005 0.000 0.257 254 S C 0.013 174.793 174.600 0.301 0.000 1.327 254 S CA -0.572 57.725 58.200 0.161 0.000 0.984 254 S CB 0.512 63.811 63.200 0.165 0.000 0.941 254 S HN 0.241 nan 8.310 nan 0.000 0.576 255 D N 0.483 121.095 120.400 0.353 0.000 2.348 255 D HA 0.268 4.905 4.640 -0.005 0.000 0.253 255 D C -1.779 174.678 176.300 0.262 0.000 1.161 255 D CA -1.725 52.414 54.000 0.232 0.000 0.876 255 D CB 1.010 41.894 40.800 0.139 0.000 1.160 255 D HN 0.024 nan 8.370 nan 0.000 0.459 256 P HA -0.070 nan 4.420 nan 0.000 0.217 256 P C 1.314 178.628 177.300 0.024 0.000 1.151 256 P CA 0.768 63.910 63.100 0.069 0.000 0.828 256 P CB 0.223 31.936 31.700 0.022 0.000 0.788 257 I N -1.308 119.266 120.570 0.006 0.000 2.179 257 I HA -0.248 3.920 4.170 -0.005 0.000 0.242 257 I C 2.528 178.573 176.117 -0.120 0.000 1.088 257 I CA 1.545 62.818 61.300 -0.044 0.000 1.357 257 I CB -0.534 37.446 38.000 -0.033 0.000 1.051 257 I HN -0.030 nan 8.210 nan 0.000 0.409 258 M N 0.017 119.535 119.600 -0.136 0.000 2.080 258 M HA -0.274 4.204 4.480 -0.005 0.000 0.260 258 M C 2.181 178.131 176.300 -0.582 0.000 1.068 258 M CA 2.314 57.421 55.300 -0.323 0.000 1.109 258 M CB -0.235 32.201 32.600 -0.273 0.000 1.342 258 M HN 0.205 nan 8.290 nan 0.000 0.405 259 W N -0.005 121.137 121.300 -0.264 0.000 2.476 259 W HA -0.017 4.641 4.660 -0.004 0.000 0.281 259 W C 2.649 178.810 176.519 -0.598 0.000 1.230 259 W CA 0.566 57.606 57.345 -0.507 0.000 1.287 259 W CB -0.309 28.939 29.460 -0.352 0.000 1.108 259 W HN 0.216 nan 8.180 nan 0.000 0.567 260 R N 1.075 121.483 120.500 -0.153 0.000 2.073 260 R HA -0.155 4.182 4.340 -0.005 0.000 0.234 260 R C 1.281 177.512 176.300 -0.115 0.000 1.134 260 R CA 2.189 58.256 56.100 -0.054 0.000 0.952 260 R CB -0.852 29.429 30.300 -0.032 0.000 0.850 260 R HN 0.087 nan 8.270 nan 0.000 0.433 261 D N 0.468 120.740 120.400 -0.212 0.000 2.123 261 D HA -0.141 4.497 4.640 -0.005 0.000 0.196 261 D C 1.991 178.113 176.300 -0.298 0.000 0.992 261 D CA 1.315 55.168 54.000 -0.245 0.000 0.833 261 D CB -0.232 40.384 40.800 -0.306 0.000 0.954 261 D HN 0.281 nan 8.370 nan 0.000 0.455 262 I N -0.074 120.205 120.570 -0.484 0.000 2.163 262 I HA -0.276 3.891 4.170 -0.005 0.000 0.243 262 I C 1.922 177.895 176.117 -0.239 0.000 1.085 262 I CA 0.803 61.758 61.300 -0.575 0.000 1.347 262 I CB -0.147 37.185 38.000 -1.113 0.000 1.044 262 I HN -0.058 nan 8.210 nan 0.000 0.408 263 F N 0.396 120.292 119.950 -0.090 0.000 2.206 263 F HA -0.091 4.433 4.527 -0.005 0.000 0.298 263 F C 2.232 178.029 175.800 -0.006 0.000 1.090 263 F CA 1.095 59.105 58.000 0.017 0.000 1.323 263 F CB -0.832 38.216 39.000 0.079 0.000 1.028 263 F HN -0.036 nan 8.300 nan 0.000 0.492 264 L N -0.815 120.496 121.223 0.146 0.000 2.068 264 L HA -0.119 4.218 4.340 -0.005 0.000 0.204 264 L C 2.428 179.313 176.870 0.025 0.000 1.076 264 L CA 1.253 56.133 54.840 0.068 0.000 0.753 264 L CB -0.609 41.467 42.059 0.028 0.000 0.910 264 L HN 0.007 nan 8.230 nan 0.000 0.439 265 E N 0.907 121.087 120.200 -0.034 0.000 2.077 265 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 265 E C 1.539 178.147 176.600 0.012 0.000 0.989 265 E CA 1.268 57.640 56.400 -0.046 0.000 0.800 265 E CB -0.085 29.537 29.700 -0.130 0.000 0.746 265 E HN 0.319 nan 8.360 nan 0.000 0.452 266 N N -0.265 118.456 118.700 0.036 0.000 2.327 266 N HA -0.005 4.732 4.740 -0.005 0.000 0.231 266 N C 0.816 176.425 175.510 0.165 0.000 1.130 266 N CA -0.026 53.103 53.050 0.131 0.000 0.845 266 N CB 0.075 38.686 38.487 0.206 0.000 1.073 266 N HN 0.165 nan 8.380 nan 0.000 0.496 267 K N -0.237 120.238 120.400 0.125 0.000 2.032 267 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 267 K C 1.417 178.084 176.600 0.113 0.000 1.048 267 K CA 1.152 57.510 56.287 0.118 0.000 0.927 267 K CB -0.092 32.459 32.500 0.084 0.000 0.712 267 K HN 0.005 nan 8.250 nan 0.000 0.441 268 E N 1.177 121.442 120.200 0.109 0.000 2.051 268 E HA -0.140 4.207 4.350 -0.005 0.000 0.192 268 E C 1.681 178.358 176.600 0.128 0.000 0.991 268 E CA 1.741 58.204 56.400 0.106 0.000 0.799 268 E CB -0.166 29.595 29.700 0.101 0.000 0.748 268 E HN 0.455 nan 8.360 nan 0.000 0.449 269 N N -1.086 117.710 118.700 0.160 0.000 2.216 269 N HA -0.109 4.628 4.740 -0.005 0.000 0.183 269 N C 1.648 177.245 175.510 0.144 0.000 1.017 269 N CA 1.044 54.197 53.050 0.172 0.000 0.861 269 N CB 0.111 38.720 38.487 0.204 0.000 0.986 269 N HN -0.045 nan 8.380 nan 0.000 0.428 270 V N 1.014 121.036 119.914 0.181 0.000 2.392 270 V HA -0.230 3.887 4.120 -0.005 0.000 0.249 270 V C 2.157 178.308 176.094 0.095 0.000 1.059 270 V CA 1.326 63.731 62.300 0.176 0.000 1.051 270 V CB -0.359 31.603 31.823 0.233 0.000 0.658 270 V HN 0.393 nan 8.190 nan 0.000 0.455 271 M N -0.680 118.970 119.600 0.084 0.000 2.156 271 M HA -0.100 4.377 4.480 -0.005 0.000 0.264 271 M C 2.143 178.485 176.300 0.071 0.000 1.067 271 M CA 1.524 56.860 55.300 0.059 0.000 1.131 271 M CB -1.121 31.512 32.600 0.056 0.000 1.368 271 M HN 0.277 nan 8.290 nan 0.000 0.416 272 K N 0.102 120.555 120.400 0.088 0.000 2.063 272 K HA -0.109 4.208 4.320 -0.005 0.000 0.208 272 K C 2.043 178.695 176.600 0.086 0.000 1.048 272 K CA 1.556 57.901 56.287 0.098 0.000 0.928 272 K CB -0.149 32.433 32.500 0.137 0.000 0.713 272 K HN 0.294 nan 8.250 nan 0.000 0.442 273 A N 1.234 124.090 122.820 0.059 0.000 1.898 273 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 273 A C 2.062 179.697 177.584 0.085 0.000 1.181 273 A CA 1.224 53.279 52.037 0.031 0.000 0.620 273 A CB -0.487 18.509 19.000 -0.007 0.000 0.819 273 A HN 0.187 nan 8.150 nan 0.000 0.442 274 I N -0.392 120.227 120.570 0.082 0.000 2.226 274 I HA -0.263 3.905 4.170 -0.005 0.000 0.245 274 I C 2.479 178.695 176.117 0.166 0.000 1.100 274 I CA 1.551 62.921 61.300 0.117 0.000 1.374 274 I CB -0.481 37.549 38.000 0.049 0.000 1.057 274 I HN 0.439 nan 8.210 nan 0.000 0.413 275 E N 0.864 121.130 120.200 0.110 0.000 2.038 275 E HA -0.210 4.138 4.350 -0.005 0.000 0.195 275 E C 2.303 178.959 176.600 0.092 0.000 1.000 275 E CA 1.407 57.862 56.400 0.092 0.000 0.803 275 E CB -0.454 29.289 29.700 0.071 0.000 0.750 275 E HN 0.605 nan 8.360 nan 0.000 0.448 276 G N 0.928 109.787 108.800 0.099 0.000 2.446 276 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.217 276 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.217 276 G C 1.402 176.357 174.900 0.092 0.000 1.168 276 G CA 0.781 45.932 45.100 0.084 0.000 0.771 276 G HN 0.267 nan 8.290 nan 0.000 0.551 277 F N 1.679 121.635 119.950 0.011 0.000 2.095 277 F HA -0.067 4.457 4.527 -0.005 0.000 0.298 277 F C 2.636 178.450 175.800 0.024 0.000 1.104 277 F CA 2.174 60.182 58.000 0.012 0.000 1.232 277 F CB -0.208 38.792 39.000 -0.001 0.000 0.987 277 F HN 0.272 nan 8.300 nan 0.000 0.475 278 E N 0.007 120.198 120.200 -0.016 0.000 2.204 278 E HA -0.226 4.121 4.350 -0.005 0.000 0.195 278 E C 2.121 178.643 176.600 -0.130 0.000 0.990 278 E CA 1.058 57.391 56.400 -0.112 0.000 0.821 278 E CB -0.155 29.578 29.700 0.055 0.000 0.750 278 E HN 0.451 nan 8.360 nan 0.000 0.477 279 K N 0.305 120.663 120.400 -0.069 0.000 2.057 279 K HA -0.079 4.238 4.320 -0.005 0.000 0.206 279 K C 2.320 178.892 176.600 -0.047 0.000 1.050 279 K CA 1.208 57.472 56.287 -0.039 0.000 0.935 279 K CB 0.082 32.575 32.500 -0.012 0.000 0.715 279 K HN -0.065 nan 8.250 nan 0.000 0.439 280 S N 1.191 116.831 115.700 -0.099 0.000 2.368 280 S HA -0.142 4.325 4.470 -0.005 0.000 0.225 280 S C 1.687 176.233 174.600 -0.091 0.000 1.030 280 S CA 0.936 59.112 58.200 -0.040 0.000 0.999 280 S CB -0.237 62.919 63.200 -0.074 0.000 0.844 280 S HN 0.182 nan 8.310 nan 0.000 0.459 281 L N 2.816 123.812 121.223 -0.378 0.000 2.046 281 L HA -0.052 4.285 4.340 -0.005 0.000 0.208 281 L C 1.669 178.431 176.870 -0.179 0.000 1.077 281 L CA 1.687 56.314 54.840 -0.356 0.000 0.747 281 L CB -1.147 40.603 42.059 -0.516 0.000 0.896 281 L HN 0.151 nan 8.230 nan 0.000 0.432 282 N N -1.185 117.443 118.700 -0.119 0.000 2.166 282 N HA -0.230 4.507 4.740 -0.005 0.000 0.186 282 N C 1.934 177.438 175.510 -0.010 0.000 1.019 282 N CA 1.466 54.485 53.050 -0.052 0.000 0.856 282 N CB -0.486 37.987 38.487 -0.024 0.000 0.993 282 N HN 0.593 nan 8.380 nan 0.000 0.426 283 H N 0.045 119.072 119.070 -0.072 0.000 2.357 283 H HA -0.063 4.490 4.556 -0.005 0.000 0.301 283 H C 1.977 177.210 175.328 -0.160 0.000 1.082 283 H CA 0.927 56.950 56.048 -0.042 0.000 1.342 283 H CB 0.046 29.851 29.762 0.072 0.000 1.389 283 H HN 0.069 nan 8.280 nan 0.000 0.511 284 L N 1.735 122.736 121.223 -0.370 0.000 2.017 284 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 284 L C 2.290 178.930 176.870 -0.383 0.000 1.073 284 L CA 1.667 56.116 54.840 -0.652 0.000 0.745 284 L CB -0.530 41.157 42.059 -0.621 0.000 0.894 284 L HN 0.070 nan 8.230 nan 0.000 0.432 285 K N -0.488 119.769 120.400 -0.237 0.000 2.074 285 K HA -0.267 4.051 4.320 -0.005 0.000 0.209 285 K C 2.048 178.560 176.600 -0.147 0.000 1.048 285 K CA 1.726 57.918 56.287 -0.159 0.000 0.926 285 K CB -0.236 32.201 32.500 -0.105 0.000 0.713 285 K HN 0.362 nan 8.250 nan 0.000 0.444 286 E N 1.462 121.577 120.200 -0.143 0.000 2.077 286 E HA -0.158 4.189 4.350 -0.005 0.000 0.193 286 E C 1.750 178.261 176.600 -0.148 0.000 0.989 286 E CA 1.280 57.614 56.400 -0.110 0.000 0.800 286 E CB -0.277 29.389 29.700 -0.056 0.000 0.746 286 E HN 0.249 nan 8.360 nan 0.000 0.452 287 L N 0.042 121.116 121.223 -0.248 0.000 2.191 287 L HA -0.107 4.231 4.340 -0.005 0.000 0.212 287 L C 2.443 179.209 176.870 -0.174 0.000 1.103 287 L CA 0.892 55.591 54.840 -0.235 0.000 0.769 287 L CB -0.395 41.456 42.059 -0.347 0.000 0.908 287 L HN 0.218 nan 8.230 nan 0.000 0.438 288 I N -1.163 119.302 120.570 -0.175 0.000 2.296 288 I HA -0.190 3.977 4.170 -0.005 0.000 0.242 288 I C 2.583 178.645 176.117 -0.091 0.000 1.087 288 I CA 0.728 61.951 61.300 -0.128 0.000 1.393 288 I CB -0.263 37.660 38.000 -0.128 0.000 1.093 288 I HN 0.028 nan 8.210 nan 0.000 0.421 289 V N 2.928 122.790 119.914 -0.086 0.000 2.282 289 V HA -0.309 3.808 4.120 -0.005 0.000 0.249 289 V C 2.517 178.580 176.094 -0.053 0.000 1.057 289 V CA 2.596 64.859 62.300 -0.061 0.000 1.032 289 V CB -0.604 31.188 31.823 -0.053 0.000 0.645 289 V HN 0.596 nan 8.190 nan 0.000 0.447 290 R N -0.306 120.159 120.500 -0.057 0.000 2.310 290 R HA 0.181 4.518 4.340 -0.005 0.000 0.202 290 R C 0.805 177.078 176.300 -0.045 0.000 0.933 290 R CA 0.628 56.701 56.100 -0.045 0.000 1.054 290 R CB -0.441 29.835 30.300 -0.040 0.000 0.985 290 R HN 0.618 nan 8.270 nan 0.000 0.489 291 E N -0.143 120.023 120.200 -0.056 0.000 2.389 291 E HA -0.199 4.148 4.350 -0.005 0.000 0.243 291 E C -0.801 175.772 176.600 -0.046 0.000 1.154 291 E CA 0.399 56.769 56.400 -0.050 0.000 0.723 291 E CB -1.170 28.508 29.700 -0.037 0.000 1.261 291 E HN 0.619 nan 8.360 nan 0.000 0.390 292 A N 1.444 124.231 122.820 -0.056 0.000 2.785 292 A HA 0.074 4.391 4.320 -0.005 0.000 0.294 292 A C 1.421 178.982 177.584 -0.037 0.000 1.597 292 A CA -0.068 51.943 52.037 -0.043 0.000 1.283 292 A CB 0.171 19.143 19.000 -0.046 0.000 1.088 292 A HN 0.193 nan 8.150 nan 0.000 0.568 293 E N 1.517 121.701 120.200 -0.027 0.000 2.149 293 E HA -0.284 4.063 4.350 -0.005 0.000 0.215 293 E C 1.446 178.038 176.600 -0.012 0.000 1.055 293 E CA 2.410 58.799 56.400 -0.019 0.000 0.870 293 E CB -0.019 29.674 29.700 -0.012 0.000 0.764 293 E HN 0.891 nan 8.360 nan 0.000 0.463 294 E N 0.034 120.231 120.200 -0.005 0.000 2.057 294 E HA -0.035 4.312 4.350 -0.005 0.000 0.190 294 E C 2.017 178.628 176.600 0.017 0.000 0.969 294 E CA 0.687 57.091 56.400 0.007 0.000 0.812 294 E CB 0.031 29.736 29.700 0.009 0.000 0.777 294 E HN 0.237 nan 8.360 nan 0.000 0.455 295 E N 0.482 120.690 120.200 0.015 0.000 2.130 295 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 295 E C 2.032 178.653 176.600 0.037 0.000 0.998 295 E CA 0.942 57.362 56.400 0.033 0.000 0.806 295 E CB -0.090 29.619 29.700 0.015 0.000 0.738 295 E HN 0.233 nan 8.360 nan 0.000 0.459 296 L N 0.263 121.478 121.223 -0.013 0.000 1.988 296 L HA -0.193 4.145 4.340 -0.005 0.000 0.207 296 L C 2.351 179.247 176.870 0.044 0.000 1.071 296 L CA 1.082 55.902 54.840 -0.034 0.000 0.744 296 L CB -0.276 41.737 42.059 -0.076 0.000 0.893 296 L HN 0.087 nan 8.230 nan 0.000 0.433 297 V N 0.147 120.079 119.914 0.031 0.000 2.278 297 V HA -0.325 3.793 4.120 -0.005 0.000 0.251 297 V C 2.555 178.691 176.094 0.069 0.000 1.062 297 V CA 1.989 64.315 62.300 0.043 0.000 1.038 297 V CB -0.664 31.174 31.823 0.025 0.000 0.646 297 V HN 0.499 nan 8.190 nan 0.000 0.447 298 E N -0.905 119.338 120.200 0.071 0.000 2.153 298 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 298 E C 1.968 178.628 176.600 0.099 0.000 0.988 298 E CA 1.597 58.040 56.400 0.070 0.000 0.811 298 E CB -0.443 29.293 29.700 0.061 0.000 0.746 298 E HN 0.830 nan 8.360 nan 0.000 0.466 299 Y N 1.293 121.596 120.300 0.006 0.000 2.145 299 Y HA -0.166 4.382 4.550 -0.005 0.000 0.286 299 Y C 2.167 178.070 175.900 0.005 0.000 1.145 299 Y CA 1.404 59.511 58.100 0.013 0.000 1.148 299 Y CB -0.091 38.352 38.460 -0.027 0.000 0.981 299 Y HN -0.065 nan 8.280 nan 0.000 0.507 300 L N -0.003 121.394 121.223 0.290 0.000 2.240 300 L HA -0.133 4.204 4.340 -0.005 0.000 0.211 300 L C 2.073 178.991 176.870 0.080 0.000 1.106 300 L CA 1.066 56.026 54.840 0.200 0.000 0.793 300 L CB -0.511 41.636 42.059 0.145 0.000 0.927 300 L HN 0.100 nan 8.230 nan 0.000 0.446 301 K N 0.434 120.867 120.400 0.055 0.000 2.442 301 K HA -0.167 4.151 4.320 -0.005 0.000 0.198 301 K C 1.744 178.339 176.600 -0.009 0.000 1.044 301 K CA 0.731 57.032 56.287 0.022 0.000 0.948 301 K CB -0.031 32.481 32.500 0.021 0.000 0.762 301 K HN 0.365 nan 8.250 nan 0.000 0.472 302 E N 0.313 120.486 120.200 -0.046 0.000 2.118 302 E HA -0.177 4.170 4.350 -0.005 0.000 0.195 302 E C 1.815 178.379 176.600 -0.059 0.000 0.992 302 E CA 1.527 57.871 56.400 -0.094 0.000 0.804 302 E CB -0.071 29.493 29.700 -0.228 0.000 0.741 302 E HN 0.266 nan 8.360 nan 0.000 0.458 303 V N -0.742 119.155 119.914 -0.029 0.000 3.241 303 V HA -0.071 4.047 4.120 -0.005 0.000 0.269 303 V C 0.769 176.864 176.094 0.002 0.000 1.151 303 V CA 0.985 63.283 62.300 -0.004 0.000 1.158 303 V CB -0.244 31.595 31.823 0.026 0.000 0.764 303 V HN -0.008 nan 8.190 nan 0.000 0.508 304 K N 1.409 121.808 120.400 -0.001 0.000 3.165 304 K HA 0.569 4.886 4.320 -0.005 0.000 0.259 304 K C -0.330 176.267 176.600 -0.004 0.000 1.282 304 K CA -0.068 56.220 56.287 0.002 0.000 1.259 304 K CB -0.196 32.308 32.500 0.006 0.000 1.546 304 K HN 0.565 nan 8.250 nan 0.000 0.384 305 I N 0.000 120.566 120.570 -0.007 0.000 2.984 305 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 305 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 305 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 305 I HN 0.000 nan 8.210 nan 0.000 0.494