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 3be7_1_B DATA FIRST_RESID 4 DATA SEQUENCE EDFLIKSKGY LDIQTGEIIK ADLLIRNGKI AEIGKINTKD ATVISIPDLI DATA SEQUENCE LIPGLMDSHV HIVGNDSKGE ESIADSSHMG TVWGVVNAEK TLMAGFTTVR DATA SEQUENCE NVGAANYADV SVRDAIERGV INGPTMLVSG PALGITGGHc DHNLLPPEFN DATA SEQUENCE YSSEGVVDSP WEARKMVRKN RKYGADLIKF cATGGVMSRN TDVNAKQFTL DATA SEQUENCE EEMKAIVDEA HNHGMKVAAH AHGLIGIKAA IKAGVDSVEH ASFIDDETID DATA SEQUENCE MAIKNNTVLS MDIFVSDYIL GEGAKAGIRE ESLNKERLVG KKQRENFMNA DATA SEQUENCE HRRGAIITFG TDAGIFDHGD NAKQFAYMVE WGMTPLEAIQ ASTIKTATLF DATA SEQUENCE GIENIGQIKE GFDADIVGVI ENPLANIRTL EEVAFVMKEG KVYKR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.433 176.600 -0.279 0.000 1.382 4 E CA 0.000 56.274 56.400 -0.211 0.000 0.976 4 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 5 D N 1.301 121.425 120.400 -0.459 0.000 2.575 5 D HA 0.621 5.268 4.640 0.012 0.000 0.236 5 D C -1.455 174.492 176.300 -0.588 0.000 1.075 5 D CA -0.251 53.539 54.000 -0.350 0.000 0.860 5 D CB 1.277 41.977 40.800 -0.167 0.000 1.475 5 D HN 0.085 nan 8.370 nan 0.000 0.474 6 F N 1.357 121.317 119.950 0.018 0.000 2.561 6 F HA 0.395 4.930 4.527 0.012 0.000 0.313 6 F C -0.922 174.889 175.800 0.018 0.000 1.126 6 F CA -0.889 57.125 58.000 0.023 0.000 0.918 6 F CB 1.478 40.503 39.000 0.042 0.000 1.199 6 F HN 0.039 nan 8.300 nan 0.000 0.444 7 L N 5.259 126.600 121.223 0.196 0.000 2.287 7 L HA 0.571 4.919 4.340 0.012 0.000 0.287 7 L C -0.589 176.336 176.870 0.091 0.000 1.022 7 L CA -0.601 54.306 54.840 0.110 0.000 0.814 7 L CB 1.069 43.164 42.059 0.060 0.000 1.217 7 L HN 0.501 nan 8.230 nan 0.000 0.420 8 I N 5.503 126.107 120.570 0.056 0.000 2.312 8 I HA 0.271 4.448 4.170 0.012 0.000 0.290 8 I C 0.219 176.319 176.117 -0.028 0.000 1.008 8 I CA -0.679 60.616 61.300 -0.008 0.000 1.226 8 I CB 0.985 38.973 38.000 -0.019 0.000 1.371 8 I HN 0.279 nan 8.210 nan 0.000 0.468 9 K N 4.963 125.328 120.400 -0.058 0.000 2.231 9 K HA 0.315 4.643 4.320 0.012 0.000 0.255 9 K C -0.274 176.288 176.600 -0.063 0.000 1.108 9 K CA -0.121 56.140 56.287 -0.044 0.000 0.997 9 K CB 1.245 33.724 32.500 -0.036 0.000 1.549 9 K HN 0.551 nan 8.250 nan 0.000 0.419 10 S N 1.190 116.867 115.700 -0.039 0.000 2.646 10 S HA 0.193 4.670 4.470 0.012 0.000 0.276 10 S C 1.277 175.860 174.600 -0.029 0.000 1.222 10 S CA -0.516 57.659 58.200 -0.041 0.000 1.014 10 S CB 1.283 64.484 63.200 0.003 0.000 0.991 10 S HN 0.572 nan 8.310 nan 0.000 0.533 11 K N 1.308 121.687 120.400 -0.036 0.000 2.209 11 K HA 0.118 4.445 4.320 0.012 0.000 0.204 11 K C 0.666 177.248 176.600 -0.030 0.000 1.048 11 K CA 0.948 57.216 56.287 -0.032 0.000 0.940 11 K CB -0.239 32.240 32.500 -0.036 0.000 0.729 11 K HN 0.804 nan 8.250 nan 0.000 0.451 12 G N -0.796 107.996 108.800 -0.014 0.000 2.352 12 G HA2 0.090 4.057 3.960 0.012 0.000 0.305 12 G HA3 0.090 4.057 3.960 0.012 0.000 0.305 12 G C -1.949 172.969 174.900 0.031 0.000 1.537 12 G CA -0.692 44.394 45.100 -0.023 0.000 0.959 12 G HN 0.198 nan 8.290 nan 0.000 0.668 13 Y N 0.052 120.332 120.300 -0.033 0.000 2.387 13 Y HA 0.814 5.371 4.550 0.012 0.000 0.336 13 Y C 0.100 175.977 175.900 -0.040 0.000 1.067 13 Y CA -1.637 56.443 58.100 -0.034 0.000 1.114 13 Y CB 1.704 40.146 38.460 -0.029 0.000 1.208 13 Y HN 0.584 nan 8.280 nan 0.000 0.458 14 L N 4.898 126.171 121.223 0.084 0.000 2.477 14 L HA 0.061 4.408 4.340 0.012 0.000 0.272 14 L C 0.115 177.070 176.870 0.142 0.000 1.157 14 L CA 0.293 55.144 54.840 0.018 0.000 0.889 14 L CB 0.176 42.240 42.059 0.008 0.000 1.158 14 L HN 0.823 nan 8.230 nan 0.000 0.473 15 D N 4.825 125.231 120.400 0.009 0.000 2.336 15 D HA 0.001 4.649 4.640 0.012 0.000 0.249 15 D C 0.850 177.169 176.300 0.031 0.000 1.213 15 D CA -0.138 53.916 54.000 0.090 0.000 0.870 15 D CB 1.240 42.058 40.800 0.029 0.000 1.076 15 D HN 0.560 nan 8.370 nan 0.000 0.483 16 I N 3.635 124.226 120.570 0.034 0.000 2.928 16 I HA -0.171 4.006 4.170 0.012 0.000 0.266 16 I C 2.189 178.311 176.117 0.008 0.000 1.234 16 I CA 0.492 61.800 61.300 0.012 0.000 1.483 16 I CB 0.205 38.209 38.000 0.007 0.000 1.097 16 I HN 0.410 nan 8.210 nan 0.000 0.455 17 Q N -0.289 119.513 119.800 0.004 0.000 2.062 17 Q HA -0.106 4.242 4.340 0.012 0.000 0.196 17 Q C 2.284 178.286 176.000 0.003 0.000 0.967 17 Q CA 2.180 57.985 55.803 0.003 0.000 0.832 17 Q CB -0.437 28.299 28.738 -0.004 0.000 0.899 17 Q HN 0.602 nan 8.270 nan 0.000 0.442 18 T N -3.777 110.775 114.554 -0.003 0.000 2.976 18 T HA 0.269 4.627 4.350 0.012 0.000 0.257 18 T C 1.519 176.211 174.700 -0.013 0.000 1.051 18 T CA 1.273 63.368 62.100 -0.010 0.000 1.141 18 T CB 0.460 69.316 68.868 -0.019 0.000 0.881 18 T HN 0.406 nan 8.240 nan 0.000 0.461 19 G N 1.311 110.100 108.800 -0.017 0.000 2.424 19 G HA2 -0.231 3.737 3.960 0.012 0.000 0.207 19 G HA3 -0.231 3.737 3.960 0.012 0.000 0.207 19 G C -0.014 174.859 174.900 -0.045 0.000 1.061 19 G CA 0.090 45.177 45.100 -0.023 0.000 0.657 19 G HN 0.815 nan 8.290 nan 0.000 0.508 20 E N 1.777 121.943 120.200 -0.057 0.000 2.480 20 E HA 0.259 4.617 4.350 0.012 0.000 0.258 20 E C 0.719 177.238 176.600 -0.135 0.000 0.984 20 E CA -0.064 56.285 56.400 -0.085 0.000 0.930 20 E CB 0.233 29.883 29.700 -0.083 0.000 0.936 20 E HN 0.787 nan 8.360 nan 0.000 0.466 21 I N 3.657 124.144 120.570 -0.139 0.000 2.529 21 I HA 0.299 4.477 4.170 0.012 0.000 0.284 21 I C -0.792 175.166 176.117 -0.266 0.000 1.082 21 I CA -0.192 60.988 61.300 -0.199 0.000 1.406 21 I CB 0.611 38.531 38.000 -0.133 0.000 1.405 21 I HN 0.436 nan 8.210 nan 0.000 0.548 22 I N 6.444 126.741 120.570 -0.455 0.000 2.439 22 I HA 0.304 4.482 4.170 0.012 0.000 0.285 22 I C -0.323 175.585 176.117 -0.348 0.000 1.021 22 I CA -0.737 60.282 61.300 -0.468 0.000 1.091 22 I CB 1.606 39.174 38.000 -0.720 0.000 1.242 22 I HN 0.591 nan 8.210 nan 0.000 0.439 23 K N 5.930 126.229 120.400 -0.170 0.000 2.278 23 K HA 0.613 4.940 4.320 0.012 0.000 0.289 23 K C -0.610 175.974 176.600 -0.027 0.000 1.080 23 K CA 0.086 56.326 56.287 -0.078 0.000 0.934 23 K CB 0.351 32.818 32.500 -0.056 0.000 1.093 23 K HN 0.729 nan 8.250 nan 0.000 0.459 24 A N 3.618 126.464 122.820 0.044 0.000 2.593 24 A HA 0.441 4.768 4.320 0.012 0.000 0.290 24 A C -1.471 176.182 177.584 0.114 0.000 1.126 24 A CA -1.021 51.077 52.037 0.100 0.000 0.695 24 A CB 1.035 20.144 19.000 0.182 0.000 1.290 24 A HN 0.627 nan 8.150 nan 0.000 0.414 25 D N 0.248 120.696 120.400 0.079 0.000 2.277 25 D HA 0.595 5.242 4.640 0.012 0.000 0.250 25 D C -0.769 175.559 176.300 0.046 0.000 1.032 25 D CA 0.058 54.090 54.000 0.054 0.000 0.947 25 D CB 1.495 42.315 40.800 0.033 0.000 1.159 25 D HN 0.404 nan 8.370 nan 0.000 0.460 26 L N 1.368 122.609 121.223 0.029 0.000 2.362 26 L HA 0.363 4.710 4.340 0.012 0.000 0.275 26 L C -0.780 176.111 176.870 0.035 0.000 0.998 26 L CA -1.055 53.790 54.840 0.009 0.000 0.820 26 L CB 1.852 43.903 42.059 -0.013 0.000 1.270 26 L HN 0.060 nan 8.230 nan 0.000 0.415 27 L N 4.899 126.141 121.223 0.032 0.000 2.282 27 L HA 0.551 4.898 4.340 0.012 0.000 0.288 27 L C -0.621 176.289 176.870 0.066 0.000 1.033 27 L CA -0.112 54.758 54.840 0.051 0.000 0.807 27 L CB 1.112 43.191 42.059 0.034 0.000 1.209 27 L HN 0.310 nan 8.230 nan 0.000 0.423 28 I N 5.804 126.440 120.570 0.110 0.000 2.355 28 I HA 0.433 4.610 4.170 0.012 0.000 0.288 28 I C -0.179 176.006 176.117 0.114 0.000 0.999 28 I CA -0.440 60.940 61.300 0.133 0.000 1.163 28 I CB 1.241 39.370 38.000 0.215 0.000 1.316 28 I HN 0.672 nan 8.210 nan 0.000 0.454 29 R N 4.852 125.398 120.500 0.077 0.000 2.439 29 R HA 0.490 4.838 4.340 0.012 0.000 0.310 29 R C -0.236 176.098 176.300 0.058 0.000 0.955 29 R CA -0.714 55.417 56.100 0.051 0.000 0.853 29 R CB 1.115 31.428 30.300 0.022 0.000 1.171 29 R HN 0.525 nan 8.270 nan 0.000 0.449 30 N N 1.853 120.589 118.700 0.059 0.000 2.705 30 N HA -0.228 4.519 4.740 0.012 0.000 0.255 30 N C 0.410 175.960 175.510 0.066 0.000 1.008 30 N CA 1.451 54.535 53.050 0.057 0.000 0.742 30 N CB -0.606 37.902 38.487 0.034 0.000 0.906 30 N HN 1.199 nan 8.380 nan 0.000 0.541 31 G N -0.867 107.987 108.800 0.089 0.000 2.159 31 G HA2 -0.319 3.649 3.960 0.012 0.000 0.256 31 G HA3 -0.319 3.649 3.960 0.012 0.000 0.256 31 G C -0.023 174.922 174.900 0.075 0.000 0.977 31 G CA 0.974 46.124 45.100 0.083 0.000 0.652 31 G HN 0.529 nan 8.290 nan 0.000 0.531 32 K N -0.653 119.792 120.400 0.075 0.000 2.435 32 K HA 0.662 4.989 4.320 0.012 0.000 0.251 32 K C -0.005 176.640 176.600 0.075 0.000 0.954 32 K CA -1.137 55.195 56.287 0.074 0.000 0.820 32 K CB 1.903 34.441 32.500 0.062 0.000 1.292 32 K HN 0.118 nan 8.250 nan 0.000 0.436 33 I N 2.614 123.229 120.570 0.075 0.000 2.436 33 I HA 0.018 4.195 4.170 0.012 0.000 0.289 33 I C 1.036 177.177 176.117 0.040 0.000 1.083 33 I CA 0.102 61.429 61.300 0.045 0.000 1.372 33 I CB 1.159 39.163 38.000 0.007 0.000 1.408 33 I HN 0.808 nan 8.210 nan 0.000 0.516 34 A N 6.239 129.080 122.820 0.034 0.000 1.850 34 A HA 0.120 4.447 4.320 0.012 0.000 0.212 34 A C 0.829 178.422 177.584 0.015 0.000 1.208 34 A CA 0.848 52.902 52.037 0.028 0.000 0.609 34 A CB 0.141 19.158 19.000 0.028 0.000 0.860 34 A HN 0.670 nan 8.150 nan 0.000 0.448 35 E N -0.915 119.290 120.200 0.007 0.000 2.266 35 E HA 0.626 4.983 4.350 0.012 0.000 0.268 35 E C -1.714 174.879 176.600 -0.012 0.000 0.879 35 E CA -0.370 56.032 56.400 0.003 0.000 0.762 35 E CB 2.108 31.816 29.700 0.012 0.000 1.199 35 E HN 0.325 nan 8.360 nan 0.000 0.422 36 I N 1.404 121.970 120.570 -0.007 0.000 2.447 36 I HA 0.583 4.761 4.170 0.012 0.000 0.287 36 I C 0.410 176.556 176.117 0.048 0.000 1.023 36 I CA -0.149 61.155 61.300 0.007 0.000 1.083 36 I CB 1.794 39.777 38.000 -0.028 0.000 1.245 36 I HN 0.772 nan 8.210 nan 0.000 0.434 37 G N 5.579 114.420 108.800 0.068 0.000 2.260 37 G HA2 0.001 3.969 3.960 0.012 0.000 0.250 37 G HA3 0.001 3.969 3.960 0.012 0.000 0.250 37 G C -1.451 173.474 174.900 0.042 0.000 1.340 37 G CA -0.899 44.234 45.100 0.055 0.000 1.056 37 G HN 0.409 nan 8.290 nan 0.000 0.471 38 K N 0.272 120.689 120.400 0.028 0.000 2.213 38 K HA 0.647 4.974 4.320 0.012 0.000 0.270 38 K C -0.692 175.918 176.600 0.017 0.000 1.002 38 K CA -0.344 55.956 56.287 0.020 0.000 0.868 38 K CB 1.258 33.767 32.500 0.014 0.000 1.093 38 K HN 0.379 nan 8.250 nan 0.000 0.454 39 I N 2.345 122.925 120.570 0.016 0.000 2.509 39 I HA 0.218 4.396 4.170 0.012 0.000 0.293 39 I C 0.203 176.326 176.117 0.010 0.000 1.020 39 I CA -0.897 60.412 61.300 0.014 0.000 1.088 39 I CB 1.679 39.689 38.000 0.017 0.000 1.267 39 I HN 0.448 nan 8.210 nan 0.000 0.430 40 N N 2.389 121.094 118.700 0.007 0.000 2.467 40 N HA 0.155 4.903 4.740 0.012 0.000 0.262 40 N C 0.226 175.737 175.510 0.003 0.000 1.234 40 N CA 0.178 53.231 53.050 0.004 0.000 0.952 40 N CB 1.497 39.985 38.487 0.003 0.000 1.158 40 N HN 0.628 nan 8.380 nan 0.000 0.463 41 T N -0.350 114.203 114.554 -0.000 0.000 3.460 41 T HA 0.128 4.486 4.350 0.012 0.000 0.304 41 T C 1.040 175.736 174.700 -0.008 0.000 0.991 41 T CA -0.314 61.785 62.100 -0.002 0.000 0.975 41 T CB 0.036 68.905 68.868 0.002 0.000 1.196 41 T HN 0.454 nan 8.240 nan 0.000 0.490 42 K N 0.685 121.079 120.400 -0.010 0.000 2.057 42 K HA -0.045 4.282 4.320 0.012 0.000 0.206 42 K C 1.296 177.884 176.600 -0.019 0.000 1.050 42 K CA 2.039 58.318 56.287 -0.013 0.000 0.935 42 K CB 0.233 32.726 32.500 -0.011 0.000 0.715 42 K HN 0.354 nan 8.250 nan 0.000 0.439 43 D N -0.453 119.931 120.400 -0.027 0.000 2.454 43 D HA 0.081 4.729 4.640 0.012 0.000 0.247 43 D C 0.535 176.804 176.300 -0.051 0.000 1.143 43 D CA 0.947 54.924 54.000 -0.039 0.000 0.972 43 D CB -0.102 40.671 40.800 -0.045 0.000 1.070 43 D HN 0.253 nan 8.370 nan 0.000 0.433 44 A N 0.277 123.054 122.820 -0.072 0.000 2.464 44 A HA 0.585 4.912 4.320 0.012 0.000 0.268 44 A C -0.030 177.494 177.584 -0.101 0.000 1.244 44 A CA -0.318 51.652 52.037 -0.111 0.000 0.871 44 A CB 0.611 19.500 19.000 -0.185 0.000 1.400 44 A HN 0.187 nan 8.150 nan 0.000 0.455 45 T N -1.316 113.150 114.554 -0.147 0.000 2.828 45 T HA 0.539 4.897 4.350 0.012 0.000 0.290 45 T C -0.083 174.663 174.700 0.077 0.000 1.019 45 T CA -0.351 61.732 62.100 -0.028 0.000 1.031 45 T CB 0.610 69.481 68.868 0.006 0.000 1.001 45 T HN 0.971 nan 8.240 nan 0.000 0.531 46 V N 1.640 121.610 119.914 0.093 0.000 2.435 46 V HA 0.470 4.597 4.120 0.012 0.000 0.290 46 V C 0.030 176.187 176.094 0.105 0.000 1.030 46 V CA -1.057 61.299 62.300 0.093 0.000 0.881 46 V CB 1.018 32.866 31.823 0.042 0.000 0.983 46 V HN 0.859 nan 8.190 nan 0.000 0.445 47 I N 2.955 123.576 120.570 0.085 0.000 2.307 47 I HA 0.245 4.422 4.170 0.012 0.000 0.287 47 I C 0.652 176.729 176.117 -0.067 0.000 1.054 47 I CA 0.192 61.492 61.300 -0.000 0.000 1.218 47 I CB 1.295 39.260 38.000 -0.058 0.000 1.398 47 I HN 0.625 nan 8.210 nan 0.000 0.475 48 S N 5.627 121.296 115.700 -0.051 0.000 2.455 48 S HA 0.340 4.818 4.470 0.012 0.000 0.278 48 S C 0.827 175.363 174.600 -0.108 0.000 1.216 48 S CA -0.084 58.078 58.200 -0.063 0.000 1.055 48 S CB 0.266 63.446 63.200 -0.033 0.000 0.939 48 S HN 0.589 nan 8.310 nan 0.000 0.494 49 I N 6.639 127.126 120.570 -0.138 0.000 4.227 49 I HA 0.197 4.375 4.170 0.012 0.000 0.334 49 I C -1.166 174.879 176.117 -0.120 0.000 1.341 49 I CA -0.894 60.292 61.300 -0.190 0.000 1.123 49 I CB 0.484 38.281 38.000 -0.338 0.000 1.097 49 I HN 0.505 nan 8.210 nan 0.000 0.399 50 P HA -0.121 nan 4.420 nan 0.000 0.228 50 P C 0.457 177.725 177.300 -0.054 0.000 1.151 50 P CA 1.224 64.285 63.100 -0.065 0.000 0.770 50 P CB -0.070 31.602 31.700 -0.045 0.000 0.786 51 D N -0.256 120.113 120.400 -0.051 0.000 2.349 51 D HA 0.071 4.719 4.640 0.012 0.000 0.224 51 D C 0.662 176.939 176.300 -0.039 0.000 1.029 51 D CA 0.481 54.458 54.000 -0.038 0.000 0.879 51 D CB 0.351 41.134 40.800 -0.029 0.000 0.906 51 D HN 0.300 nan 8.370 nan 0.000 0.528 52 L N 1.464 122.654 121.223 -0.055 0.000 2.280 52 L HA 0.358 4.705 4.340 0.012 0.000 0.287 52 L C -0.114 176.733 176.870 -0.039 0.000 1.023 52 L CA -0.775 54.037 54.840 -0.046 0.000 0.819 52 L CB 1.832 43.854 42.059 -0.060 0.000 1.212 52 L HN -0.308 nan 8.230 nan 0.000 0.420 53 I N 4.004 124.559 120.570 -0.024 0.000 2.496 53 I HA 0.097 4.275 4.170 0.012 0.000 0.285 53 I C -0.182 175.939 176.117 0.007 0.000 1.080 53 I CA 0.018 61.309 61.300 -0.015 0.000 1.404 53 I CB 0.693 38.676 38.000 -0.028 0.000 1.403 53 I HN 0.307 nan 8.210 nan 0.000 0.539 54 L N 7.796 129.042 121.223 0.039 0.000 2.289 54 L HA 0.561 4.908 4.340 0.012 0.000 0.285 54 L C -0.119 176.794 176.870 0.071 0.000 1.049 54 L CA -0.135 54.749 54.840 0.074 0.000 0.804 54 L CB 0.982 43.102 42.059 0.101 0.000 1.195 54 L HN 0.448 nan 8.230 nan 0.000 0.428 55 I N 1.030 121.622 120.570 0.037 0.000 2.846 55 I HA 0.726 4.903 4.170 0.012 0.000 0.307 55 I C -2.562 173.552 176.117 -0.005 0.000 1.053 55 I CA -2.656 58.645 61.300 0.001 0.000 1.050 55 I CB 1.916 39.874 38.000 -0.069 0.000 1.239 55 I HN 0.338 nan 8.210 nan 0.000 0.439 56 P HA 0.123 nan 4.420 nan 0.000 0.269 56 P C 0.109 177.380 177.300 -0.048 0.000 1.215 56 P CA 0.033 63.124 63.100 -0.015 0.000 0.780 56 P CB 0.377 32.075 31.700 -0.003 0.000 0.898 57 G N 2.554 111.334 108.800 -0.033 0.000 2.224 57 G HA2 0.089 4.057 3.960 0.012 0.000 0.239 57 G HA3 0.089 4.057 3.960 0.012 0.000 0.239 57 G C -0.161 174.684 174.900 -0.091 0.000 1.240 57 G CA -0.281 44.782 45.100 -0.062 0.000 0.896 57 G HN 0.384 nan 8.290 nan 0.000 0.496 58 L N 1.554 122.641 121.223 -0.228 0.000 2.456 58 L HA 0.528 4.876 4.340 0.012 0.000 0.257 58 L C 0.754 177.613 176.870 -0.018 0.000 1.162 58 L CA -0.336 54.315 54.840 -0.315 0.000 0.808 58 L CB 1.087 42.612 42.059 -0.889 0.000 1.136 58 L HN 0.378 nan 8.230 nan 0.000 0.466 59 M N 1.127 120.849 119.600 0.204 0.000 2.464 59 M HA 0.351 4.838 4.480 0.012 0.000 0.308 59 M C -1.399 175.328 176.300 0.712 0.000 1.127 59 M CA -0.582 54.999 55.300 0.468 0.000 0.913 59 M CB 2.371 35.095 32.600 0.208 0.000 1.689 59 M HN 0.379 nan 8.290 nan 0.000 0.445 60 D N 0.617 121.410 120.400 0.656 0.000 2.375 60 D HA 0.355 5.002 4.640 0.012 0.000 0.247 60 D C 0.072 176.640 176.300 0.446 0.000 1.061 60 D CA -0.068 54.220 54.000 0.479 0.000 0.834 60 D CB 1.731 42.614 40.800 0.138 0.000 1.247 60 D HN 0.675 nan 8.370 nan 0.000 0.489 61 S N 2.129 118.057 115.700 0.380 0.000 2.557 61 S HA 0.099 4.576 4.470 0.012 0.000 0.223 61 S C 0.314 175.020 174.600 0.177 0.000 0.969 61 S CA -0.181 58.260 58.200 0.401 0.000 0.927 61 S CB -0.151 63.291 63.200 0.404 0.000 0.806 61 S HN 0.578 nan 8.310 nan 0.000 0.489 62 H N 0.557 119.626 119.070 -0.001 0.000 2.941 62 H HA 0.505 5.068 4.556 0.011 0.000 0.291 62 H C -1.011 174.241 175.328 -0.126 0.000 1.361 62 H CA -0.635 55.353 56.048 -0.101 0.000 1.606 62 H CB 1.078 30.768 29.762 -0.120 0.000 1.848 62 H HN 0.286 nan 8.280 nan 0.000 0.601 63 V N 0.711 120.574 119.914 -0.086 0.000 2.960 63 V HA 0.544 4.672 4.120 0.012 0.000 0.315 63 V C -0.402 175.525 176.094 -0.279 0.000 1.087 63 V CA -0.792 61.464 62.300 -0.074 0.000 0.982 63 V CB 2.428 34.238 31.823 -0.022 0.000 1.039 63 V HN 0.710 nan 8.190 nan 0.000 0.437 64 H N 2.633 121.740 119.070 0.061 0.000 2.423 64 H HA 0.477 5.041 4.556 0.013 0.000 0.237 64 H C 0.607 175.979 175.328 0.072 0.000 1.391 64 H CA -0.199 55.868 56.048 0.032 0.000 1.453 64 H CB 1.509 31.272 29.762 0.002 0.000 1.484 64 H HN 0.642 nan 8.280 nan 0.000 0.505 65 I N 0.838 121.405 120.570 -0.005 0.000 2.315 65 I HA -0.150 4.027 4.170 0.012 0.000 0.248 65 I C 1.196 177.229 176.117 -0.140 0.000 1.117 65 I CA 1.072 62.213 61.300 -0.266 0.000 1.404 65 I CB 0.485 38.343 38.000 -0.236 0.000 1.071 65 I HN 0.170 nan 8.210 nan 0.000 0.419 66 V N 0.974 120.866 119.914 -0.036 0.000 2.439 66 V HA 0.812 4.940 4.120 0.012 0.000 0.282 66 V C -0.071 176.033 176.094 0.015 0.000 1.039 66 V CA 0.146 62.444 62.300 -0.003 0.000 0.913 66 V CB 0.659 32.474 31.823 -0.013 0.000 0.983 66 V HN 0.312 nan 8.190 nan 0.000 0.460 67 G N 4.207 113.016 108.800 0.016 0.000 2.340 67 G HA2 0.116 4.083 3.960 0.012 0.000 0.300 67 G HA3 0.116 4.083 3.960 0.012 0.000 0.300 67 G C -1.613 173.254 174.900 -0.055 0.000 1.488 67 G CA -0.909 44.174 45.100 -0.027 0.000 0.878 67 G HN 0.891 nan 8.290 nan 0.000 0.618 68 N N 0.556 119.196 118.700 -0.100 0.000 2.401 68 N HA 0.302 5.050 4.740 0.012 0.000 0.255 68 N C 0.013 175.256 175.510 -0.446 0.000 1.110 68 N CA -0.356 52.593 53.050 -0.169 0.000 0.949 68 N CB 1.230 39.688 38.487 -0.049 0.000 1.110 68 N HN 0.441 nan 8.380 nan 0.000 0.490 69 D N 0.635 120.370 120.400 -1.107 0.000 2.369 69 D HA 0.050 4.698 4.640 0.012 0.000 0.211 69 D C -0.208 175.532 176.300 -0.934 0.000 1.077 69 D CA 0.178 53.459 54.000 -1.199 0.000 0.842 69 D CB 0.428 40.276 40.800 -1.587 0.000 0.947 69 D HN 0.316 nan 8.370 nan 0.000 0.509 70 S N 0.792 116.236 115.700 -0.426 0.000 2.562 70 S HA 0.212 4.690 4.470 0.012 0.000 0.281 70 S C 0.318 174.906 174.600 -0.019 0.000 1.333 70 S CA 0.243 58.503 58.200 0.100 0.000 1.052 70 S CB 1.249 64.662 63.200 0.356 0.000 0.884 70 S HN 0.034 nan 8.310 nan 0.000 0.506 71 K N 0.664 121.075 120.400 0.018 0.000 2.443 71 K HA 0.735 5.062 4.320 0.012 0.000 0.251 71 K C 0.186 176.794 176.600 0.015 0.000 0.972 71 K CA -0.229 56.053 56.287 -0.009 0.000 0.833 71 K CB 2.047 34.529 32.500 -0.029 0.000 1.317 71 K HN 0.844 nan 8.250 nan 0.000 0.441 72 G N 0.911 109.712 108.800 0.001 0.000 2.396 72 G HA2 -0.184 3.784 3.960 0.012 0.000 0.254 72 G HA3 -0.184 3.784 3.960 0.012 0.000 0.254 72 G C 0.014 174.916 174.900 0.004 0.000 1.248 72 G CA -0.378 44.725 45.100 0.005 0.000 1.033 72 G HN 0.614 nan 8.290 nan 0.000 0.502 73 E N 0.676 120.880 120.200 0.006 0.000 2.216 73 E HA 0.030 4.387 4.350 0.012 0.000 0.192 73 E C 2.118 178.723 176.600 0.008 0.000 0.988 73 E CA 1.331 57.733 56.400 0.004 0.000 0.834 73 E CB -0.021 29.681 29.700 0.004 0.000 0.772 73 E HN 0.705 nan 8.360 nan 0.000 0.479 74 E N 0.677 120.887 120.200 0.017 0.000 2.274 74 E HA -0.088 4.269 4.350 0.012 0.000 0.194 74 E C 1.693 178.308 176.600 0.025 0.000 0.996 74 E CA 1.175 57.588 56.400 0.022 0.000 0.840 74 E CB 0.027 29.746 29.700 0.032 0.000 0.772 74 E HN 0.125 nan 8.360 nan 0.000 0.491 75 S N 0.536 116.251 115.700 0.025 0.000 2.554 75 S HA 0.107 4.585 4.470 0.012 0.000 0.226 75 S C 1.807 176.412 174.600 0.009 0.000 0.980 75 S CA -0.438 57.781 58.200 0.031 0.000 0.939 75 S CB -0.580 62.646 63.200 0.044 0.000 0.832 75 S HN 0.388 nan 8.310 nan 0.000 0.486 76 I N -1.039 119.529 120.570 -0.003 0.000 2.500 76 I HA 0.374 4.552 4.170 0.012 0.000 0.252 76 I C 1.949 178.048 176.117 -0.029 0.000 1.142 76 I CA 0.887 62.174 61.300 -0.021 0.000 1.451 76 I CB -0.322 37.664 38.000 -0.023 0.000 1.093 76 I HN 0.301 nan 8.210 nan 0.000 0.430 77 A N 0.234 123.044 122.820 -0.017 0.000 2.460 77 A HA 0.212 4.540 4.320 0.012 0.000 0.258 77 A C -0.009 177.571 177.584 -0.007 0.000 1.300 77 A CA -0.346 51.680 52.037 -0.019 0.000 0.913 77 A CB -0.600 18.393 19.000 -0.011 0.000 1.031 77 A HN 0.252 nan 8.150 nan 0.000 0.512 78 D N 1.955 122.356 120.400 0.003 0.000 2.458 78 D HA 0.201 4.848 4.640 0.012 0.000 0.243 78 D C 1.037 177.347 176.300 0.017 0.000 1.146 78 D CA 0.654 54.669 54.000 0.024 0.000 0.877 78 D CB 1.027 41.855 40.800 0.046 0.000 1.176 78 D HN 0.448 nan 8.370 nan 0.000 0.461 79 S N 0.814 116.539 115.700 0.042 0.000 2.608 79 S HA 0.058 4.536 4.470 0.012 0.000 0.261 79 S C 1.421 176.046 174.600 0.041 0.000 1.314 79 S CA -0.014 58.219 58.200 0.055 0.000 0.992 79 S CB 0.997 64.274 63.200 0.129 0.000 0.935 79 S HN 0.396 nan 8.310 nan 0.000 0.564 80 S N -0.148 115.542 115.700 -0.017 0.000 2.507 80 S HA -0.122 4.355 4.470 0.012 0.000 0.235 80 S C 1.374 175.893 174.600 -0.134 0.000 0.988 80 S CA 0.674 58.811 58.200 -0.105 0.000 0.944 80 S CB -0.926 62.165 63.200 -0.182 0.000 0.762 80 S HN 0.829 nan 8.310 nan 0.000 0.526 81 H N -0.032 119.043 119.070 0.008 0.000 2.502 81 H HA 0.159 4.723 4.556 0.013 0.000 0.283 81 H C 1.915 177.262 175.328 0.031 0.000 1.015 81 H CA 1.382 57.438 56.048 0.013 0.000 1.298 81 H CB -0.193 29.570 29.762 0.002 0.000 1.411 81 H HN 0.458 nan 8.280 nan 0.000 0.556 82 M N 0.824 120.517 119.600 0.155 0.000 2.159 82 M HA -0.032 4.456 4.480 0.012 0.000 0.263 82 M C 2.349 178.798 176.300 0.248 0.000 1.063 82 M CA 1.455 56.854 55.300 0.165 0.000 1.110 82 M CB -0.691 32.014 32.600 0.176 0.000 1.374 82 M HN 0.164 nan 8.290 nan 0.000 0.411 83 G N -1.884 107.018 108.800 0.171 0.000 2.470 83 G HA2 -0.148 3.820 3.960 0.012 0.000 0.220 83 G HA3 -0.148 3.820 3.960 0.012 0.000 0.220 83 G C 1.313 176.290 174.900 0.129 0.000 1.121 83 G CA 1.354 46.545 45.100 0.151 0.000 0.766 83 G HN 0.531 nan 8.290 nan 0.000 0.553 84 T N 0.320 114.926 114.554 0.087 0.000 2.976 84 T HA 0.024 4.381 4.350 0.012 0.000 0.257 84 T C 2.555 177.291 174.700 0.059 0.000 1.051 84 T CA 0.606 62.740 62.100 0.057 0.000 1.141 84 T CB 0.015 68.906 68.868 0.040 0.000 0.881 84 T HN 0.052 nan 8.240 nan 0.000 0.461 85 V N 0.381 120.326 119.914 0.050 0.000 2.252 85 V HA -0.223 3.904 4.120 0.012 0.000 0.249 85 V C 2.081 178.143 176.094 -0.054 0.000 1.056 85 V CA 1.674 63.949 62.300 -0.042 0.000 1.022 85 V CB -0.757 30.990 31.823 -0.126 0.000 0.641 85 V HN 0.594 nan 8.190 nan 0.000 0.445 86 W N 0.442 121.734 121.300 -0.013 0.000 2.374 86 W HA -0.033 4.634 4.660 0.012 0.000 0.288 86 W C 2.493 178.978 176.519 -0.057 0.000 1.218 86 W CA 1.097 58.428 57.345 -0.023 0.000 1.245 86 W CB -0.763 28.688 29.460 -0.014 0.000 1.126 86 W HN 0.318 nan 8.180 nan 0.000 0.545 87 G N 0.032 108.928 108.800 0.160 0.000 2.442 87 G HA2 -0.273 3.694 3.960 0.012 0.000 0.219 87 G HA3 -0.273 3.694 3.960 0.012 0.000 0.219 87 G C 1.400 176.300 174.900 0.000 0.000 1.141 87 G CA 1.586 46.709 45.100 0.038 0.000 0.763 87 G HN 0.154 nan 8.290 nan 0.000 0.554 88 V N 0.453 120.370 119.914 0.005 0.000 2.295 88 V HA -0.172 3.956 4.120 0.012 0.000 0.246 88 V C 2.994 179.078 176.094 -0.017 0.000 1.049 88 V CA 1.487 63.778 62.300 -0.016 0.000 1.024 88 V CB -0.517 31.290 31.823 -0.026 0.000 0.648 88 V HN 0.249 nan 8.190 nan 0.000 0.447 89 V N 0.838 120.749 119.914 -0.005 0.000 2.261 89 V HA -0.233 3.895 4.120 0.012 0.000 0.246 89 V C 2.306 178.425 176.094 0.042 0.000 1.047 89 V CA 2.270 64.581 62.300 0.017 0.000 1.015 89 V CB -0.818 31.015 31.823 0.017 0.000 0.642 89 V HN 0.576 nan 8.190 nan 0.000 0.446 90 N N 0.334 119.049 118.700 0.024 0.000 2.331 90 N HA -0.042 4.705 4.740 0.012 0.000 0.180 90 N C 1.795 177.220 175.510 -0.143 0.000 1.019 90 N CA 1.401 54.387 53.050 -0.107 0.000 0.881 90 N CB -0.443 37.777 38.487 -0.444 0.000 0.972 90 N HN 0.492 nan 8.380 nan 0.000 0.435 91 A N 1.230 123.985 122.820 -0.108 0.000 1.855 91 A HA -0.167 4.160 4.320 0.012 0.000 0.215 91 A C 2.165 179.717 177.584 -0.053 0.000 1.191 91 A CA 1.535 53.522 52.037 -0.084 0.000 0.613 91 A CB -0.657 18.300 19.000 -0.070 0.000 0.829 91 A HN 0.367 nan 8.150 nan 0.000 0.442 92 E N -0.047 120.131 120.200 -0.037 0.000 2.058 92 E HA -0.245 4.112 4.350 0.012 0.000 0.194 92 E C 1.978 178.583 176.600 0.008 0.000 0.997 92 E CA 1.631 58.016 56.400 -0.025 0.000 0.801 92 E CB -0.125 29.574 29.700 -0.003 0.000 0.746 92 E HN 0.599 nan 8.360 nan 0.000 0.450 93 K N -0.560 119.862 120.400 0.037 0.000 2.152 93 K HA -0.105 4.223 4.320 0.012 0.000 0.206 93 K C 2.114 178.775 176.600 0.102 0.000 1.048 93 K CA 1.692 58.029 56.287 0.083 0.000 0.933 93 K CB -0.028 32.545 32.500 0.121 0.000 0.721 93 K HN 0.173 nan 8.250 nan 0.000 0.447 94 T N 1.379 115.977 114.554 0.074 0.000 2.942 94 T HA -0.072 4.285 4.350 0.012 0.000 0.265 94 T C 1.648 176.438 174.700 0.150 0.000 1.062 94 T CA 0.571 62.736 62.100 0.108 0.000 1.139 94 T CB -0.041 68.856 68.868 0.048 0.000 0.883 94 T HN 0.058 nan 8.240 nan 0.000 0.468 95 L N 0.932 122.184 121.223 0.049 0.000 2.072 95 L HA 0.145 4.492 4.340 0.012 0.000 0.205 95 L C 2.009 178.885 176.870 0.011 0.000 1.079 95 L CA 1.579 56.409 54.840 -0.016 0.000 0.752 95 L CB -0.620 41.321 42.059 -0.196 0.000 0.906 95 L HN 0.110 nan 8.230 nan 0.000 0.436 96 M N -0.647 118.973 119.600 0.034 0.000 2.460 96 M HA 0.026 4.514 4.480 0.012 0.000 0.263 96 M C 2.015 178.374 176.300 0.100 0.000 1.071 96 M CA 1.146 56.480 55.300 0.057 0.000 1.096 96 M CB -1.579 31.059 32.600 0.064 0.000 1.408 96 M HN 0.412 nan 8.290 nan 0.000 0.463 97 A N -0.457 122.464 122.820 0.168 0.000 2.238 97 A HA 0.421 4.749 4.320 0.012 0.000 0.208 97 A C 1.642 179.369 177.584 0.240 0.000 1.177 97 A CA 0.840 53.029 52.037 0.253 0.000 0.804 97 A CB -0.698 18.525 19.000 0.371 0.000 0.823 97 A HN 0.620 nan 8.150 nan 0.000 0.482 98 G N -1.989 106.883 108.800 0.119 0.000 2.132 98 G HA2 -0.232 3.735 3.960 0.012 0.000 0.234 98 G HA3 -0.232 3.735 3.960 0.012 0.000 0.234 98 G C -0.159 174.637 174.900 -0.173 0.000 0.989 98 G CA -0.000 45.068 45.100 -0.054 0.000 0.676 98 G HN 0.342 nan 8.290 nan 0.000 0.522 99 F N 1.491 121.471 119.950 0.049 0.000 2.361 99 F HA 0.507 5.040 4.527 0.011 0.000 0.364 99 F C 1.627 177.448 175.800 0.035 0.000 1.120 99 F CA 0.268 58.312 58.000 0.074 0.000 1.102 99 F CB 1.842 40.918 39.000 0.127 0.000 1.183 99 F HN 0.112 nan 8.300 nan 0.000 0.476 100 T N -2.323 112.321 114.554 0.150 0.000 2.990 100 T HA 0.159 4.517 4.350 0.012 0.000 0.249 100 T C 0.540 175.307 174.700 0.111 0.000 1.039 100 T CA 0.164 62.309 62.100 0.075 0.000 1.036 100 T CB 0.164 69.051 68.868 0.033 0.000 0.994 100 T HN 0.382 nan 8.240 nan 0.000 0.489 101 T N 2.507 117.178 114.554 0.196 0.000 2.937 101 T HA 0.653 5.011 4.350 0.012 0.000 0.297 101 T C -0.728 174.179 174.700 0.346 0.000 0.991 101 T CA -0.667 61.573 62.100 0.233 0.000 0.990 101 T CB 1.898 70.936 68.868 0.284 0.000 0.991 101 T HN 0.452 nan 8.240 nan 0.000 0.440 102 V N 1.291 121.314 119.914 0.182 0.000 3.074 102 V HA 0.755 4.882 4.120 0.012 0.000 0.314 102 V C -0.520 175.466 176.094 -0.181 0.000 1.117 102 V CA -1.494 60.889 62.300 0.139 0.000 1.014 102 V CB 2.224 34.102 31.823 0.092 0.000 1.057 102 V HN 0.777 nan 8.190 nan 0.000 0.438 103 R N 2.072 122.440 120.500 -0.220 0.000 2.287 103 R HA 0.410 4.758 4.340 0.012 0.000 0.316 103 R C -0.298 175.855 176.300 -0.246 0.000 1.050 103 R CA -0.338 55.528 56.100 -0.390 0.000 0.983 103 R CB 0.356 30.363 30.300 -0.488 0.000 1.140 103 R HN 0.964 nan 8.270 nan 0.000 0.528 104 N N 1.231 119.792 118.700 -0.232 0.000 2.492 104 N HA -0.027 4.721 4.740 0.012 0.000 0.262 104 N C 0.281 175.612 175.510 -0.299 0.000 1.202 104 N CA 0.195 53.096 53.050 -0.250 0.000 0.926 104 N CB 1.258 39.641 38.487 -0.173 0.000 1.078 104 N HN 0.263 nan 8.380 nan 0.000 0.454 105 V N 1.106 120.749 119.914 -0.452 0.000 3.451 105 V HA 0.485 4.612 4.120 0.012 0.000 0.288 105 V C 0.164 176.097 176.094 -0.269 0.000 1.502 105 V CA 0.470 62.510 62.300 -0.433 0.000 1.026 105 V CB 0.067 31.505 31.823 -0.642 0.000 0.840 105 V HN 0.779 nan 8.190 nan 0.000 0.437 106 G N -0.135 108.545 108.800 -0.200 0.000 2.750 106 G HA2 0.738 4.705 3.960 0.012 0.000 0.298 106 G HA3 0.738 4.705 3.960 0.012 0.000 0.298 106 G C -1.108 173.843 174.900 0.086 0.000 1.412 106 G CA 0.371 45.502 45.100 0.053 0.000 1.078 106 G HN 0.560 nan 8.290 nan 0.000 0.573 107 A N 0.450 123.260 122.820 -0.016 0.000 2.583 107 A HA 1.057 5.385 4.320 0.012 0.000 0.289 107 A C -0.318 177.193 177.584 -0.122 0.000 1.151 107 A CA -0.078 51.932 52.037 -0.045 0.000 0.695 107 A CB 1.242 20.211 19.000 -0.052 0.000 1.290 107 A HN 2.375 nan 8.150 nan 0.000 0.419 108 A N -0.064 122.675 122.820 -0.136 0.000 2.330 108 A HA 0.691 5.018 4.320 0.012 0.000 0.329 108 A C 0.310 177.755 177.584 -0.232 0.000 1.135 108 A CA -0.077 51.845 52.037 -0.191 0.000 0.817 108 A CB 0.201 19.119 19.000 -0.137 0.000 1.269 108 A HN 1.506 nan 8.150 nan 0.000 0.469 109 N N -0.431 118.084 118.700 -0.308 0.000 2.800 109 N HA -0.266 4.481 4.740 0.012 0.000 0.250 109 N C -0.576 174.876 175.510 -0.096 0.000 1.078 109 N CA 1.568 54.493 53.050 -0.209 0.000 0.804 109 N CB -1.912 36.492 38.487 -0.138 0.000 1.135 109 N HN 1.058 nan 8.380 nan 0.000 0.565 110 Y N -3.064 117.195 120.300 -0.068 0.000 4.079 110 Y HA -0.309 4.248 4.550 0.012 0.000 0.223 110 Y C 1.610 177.482 175.900 -0.046 0.000 1.155 110 Y CA 0.830 58.901 58.100 -0.047 0.000 1.805 110 Y CB -2.185 36.248 38.460 -0.045 0.000 1.571 110 Y HN 0.444 nan 8.280 nan 0.000 0.654 111 A N 0.397 123.215 122.820 -0.004 0.000 2.015 111 A HA -0.195 4.133 4.320 0.012 0.000 0.219 111 A C 2.059 179.641 177.584 -0.003 0.000 1.163 111 A CA 1.602 53.630 52.037 -0.014 0.000 0.646 111 A CB -0.353 18.612 19.000 -0.058 0.000 0.806 111 A HN 0.620 nan 8.150 nan 0.000 0.448 112 D N 0.579 120.973 120.400 -0.011 0.000 2.117 112 D HA -0.173 4.474 4.640 0.012 0.000 0.197 112 D C 1.877 178.184 176.300 0.012 0.000 0.987 112 D CA 1.857 55.850 54.000 -0.012 0.000 0.829 112 D CB -1.328 39.452 40.800 -0.033 0.000 0.961 112 D HN 0.577 nan 8.370 nan 0.000 0.460 113 V N -0.447 119.501 119.914 0.057 0.000 2.548 113 V HA -0.121 4.007 4.120 0.012 0.000 0.249 113 V C 2.159 178.279 176.094 0.042 0.000 1.055 113 V CA 1.910 64.246 62.300 0.060 0.000 1.065 113 V CB -0.516 31.368 31.823 0.102 0.000 0.681 113 V HN 0.114 nan 8.190 nan 0.000 0.462 114 S N 0.338 116.064 115.700 0.044 0.000 2.368 114 S HA -0.108 4.369 4.470 0.012 0.000 0.225 114 S C 1.865 176.476 174.600 0.018 0.000 1.030 114 S CA 1.736 59.955 58.200 0.032 0.000 0.999 114 S CB -0.183 63.037 63.200 0.033 0.000 0.844 114 S HN 0.562 nan 8.310 nan 0.000 0.459 115 V N 1.676 121.595 119.914 0.008 0.000 2.488 115 V HA -0.038 4.090 4.120 0.012 0.000 0.246 115 V C 2.462 178.551 176.094 -0.008 0.000 1.046 115 V CA 1.363 63.660 62.300 -0.004 0.000 1.053 115 V CB -0.572 31.242 31.823 -0.015 0.000 0.679 115 V HN 0.383 nan 8.190 nan 0.000 0.458 116 R N 0.453 120.948 120.500 -0.009 0.000 2.073 116 R HA -0.205 4.143 4.340 0.012 0.000 0.234 116 R C 1.955 178.254 176.300 -0.002 0.000 1.134 116 R CA 2.269 58.362 56.100 -0.012 0.000 0.952 116 R CB -0.418 29.873 30.300 -0.015 0.000 0.850 116 R HN 0.451 nan 8.270 nan 0.000 0.433 117 D N 0.337 120.742 120.400 0.007 0.000 2.144 117 D HA -0.095 4.553 4.640 0.012 0.000 0.200 117 D C 1.726 178.034 176.300 0.012 0.000 0.978 117 D CA 1.426 55.433 54.000 0.011 0.000 0.833 117 D CB -0.225 40.585 40.800 0.016 0.000 0.961 117 D HN 0.408 nan 8.370 nan 0.000 0.470 118 A N 0.500 123.327 122.820 0.011 0.000 1.930 118 A HA -0.113 4.215 4.320 0.012 0.000 0.217 118 A C 2.328 179.920 177.584 0.013 0.000 1.175 118 A CA 0.754 52.799 52.037 0.013 0.000 0.627 118 A CB -0.611 18.396 19.000 0.011 0.000 0.815 118 A HN 0.183 nan 8.150 nan 0.000 0.443 119 I N -0.757 119.817 120.570 0.006 0.000 2.202 119 I HA -0.210 3.967 4.170 0.012 0.000 0.242 119 I C 2.572 178.700 176.117 0.018 0.000 1.091 119 I CA 1.451 62.755 61.300 0.006 0.000 1.368 119 I CB -0.225 37.766 38.000 -0.014 0.000 1.058 119 I HN 0.388 nan 8.210 nan 0.000 0.410 120 E N 1.136 121.345 120.200 0.015 0.000 2.204 120 E HA -0.191 4.166 4.350 0.012 0.000 0.195 120 E C 2.034 178.650 176.600 0.026 0.000 0.990 120 E CA 1.039 57.451 56.400 0.020 0.000 0.821 120 E CB 0.131 29.839 29.700 0.014 0.000 0.750 120 E HN 0.446 nan 8.360 nan 0.000 0.477 121 R N -1.234 119.281 120.500 0.024 0.000 2.317 121 R HA 0.077 4.424 4.340 0.012 0.000 0.208 121 R C 1.197 177.516 176.300 0.032 0.000 0.914 121 R CA 0.515 56.631 56.100 0.026 0.000 1.060 121 R CB 0.422 30.735 30.300 0.021 0.000 1.015 121 R HN 0.187 nan 8.270 nan 0.000 0.498 122 G N 0.716 109.541 108.800 0.041 0.000 2.198 122 G HA2 -0.260 3.708 3.960 0.012 0.000 0.260 122 G HA3 -0.260 3.708 3.960 0.012 0.000 0.260 122 G C 0.734 175.660 174.900 0.044 0.000 1.025 122 G CA 0.391 45.523 45.100 0.054 0.000 0.769 122 G HN 0.202 nan 8.290 nan 0.000 0.507 123 V N -0.001 119.933 119.914 0.033 0.000 2.358 123 V HA 0.123 4.250 4.120 0.012 0.000 0.246 123 V C 1.710 177.821 176.094 0.028 0.000 1.047 123 V CA 2.240 64.555 62.300 0.026 0.000 1.035 123 V CB -0.510 31.325 31.823 0.019 0.000 0.658 123 V HN 0.829 nan 8.190 nan 0.000 0.452 124 I N -3.235 117.352 120.570 0.029 0.000 3.239 124 I HA 0.596 4.773 4.170 0.012 0.000 0.314 124 I C -1.122 175.017 176.117 0.036 0.000 1.126 124 I CA -1.160 60.156 61.300 0.027 0.000 0.973 124 I CB 1.982 39.986 38.000 0.008 0.000 1.252 124 I HN -0.104 nan 8.210 nan 0.000 0.463 125 N N 0.984 119.700 118.700 0.027 0.000 2.487 125 N HA 0.817 5.565 4.740 0.012 0.000 0.292 125 N C -0.230 175.223 175.510 -0.095 0.000 1.108 125 N CA -0.310 52.730 53.050 -0.017 0.000 0.956 125 N CB 1.745 40.247 38.487 0.025 0.000 1.176 125 N HN 1.096 nan 8.380 nan 0.000 0.484 126 G N 0.068 108.757 108.800 -0.185 0.000 2.320 126 G HA2 0.299 4.266 3.960 0.012 0.000 0.296 126 G HA3 0.299 4.266 3.960 0.012 0.000 0.296 126 G C -3.338 171.466 174.900 -0.161 0.000 1.306 126 G CA -0.704 44.306 45.100 -0.150 0.000 0.836 126 G HN 0.347 nan 8.290 nan 0.000 0.517 127 P HA 0.335 nan 4.420 nan 0.000 0.276 127 P C -0.112 177.176 177.300 -0.021 0.000 1.261 127 P CA -0.007 63.072 63.100 -0.035 0.000 0.800 127 P CB 0.718 32.440 31.700 0.036 0.000 1.066 128 T N 2.196 116.755 114.554 0.009 0.000 2.743 128 T HA 0.226 4.583 4.350 0.012 0.000 0.290 128 T C 0.596 175.288 174.700 -0.012 0.000 0.908 128 T CA 0.232 62.336 62.100 0.007 0.000 1.092 128 T CB -0.857 68.028 68.868 0.029 0.000 0.882 128 T HN 0.231 nan 8.240 nan 0.000 0.531 129 M N 4.100 123.676 119.600 -0.040 0.000 2.162 129 M HA 0.305 4.793 4.480 0.012 0.000 0.356 129 M C -0.091 176.142 176.300 -0.111 0.000 1.303 129 M CA -0.283 54.970 55.300 -0.079 0.000 1.116 129 M CB 0.648 33.206 32.600 -0.070 0.000 1.632 129 M HN 0.304 nan 8.290 nan 0.000 0.469 130 L N 5.080 126.182 121.223 -0.202 0.000 2.260 130 L HA 0.460 4.808 4.340 0.012 0.000 0.289 130 L C -0.193 176.565 176.870 -0.186 0.000 1.057 130 L CA -0.851 53.859 54.840 -0.217 0.000 0.811 130 L CB 0.624 42.464 42.059 -0.365 0.000 1.184 130 L HN 0.512 nan 8.230 nan 0.000 0.429 131 V N 0.314 120.161 119.914 -0.112 0.000 2.769 131 V HA 0.542 4.669 4.120 0.012 0.000 0.312 131 V C 0.643 176.704 176.094 -0.056 0.000 1.058 131 V CA -0.137 62.112 62.300 -0.085 0.000 0.952 131 V CB 1.762 33.560 31.823 -0.042 0.000 1.019 131 V HN 0.799 nan 8.190 nan 0.000 0.445 132 S N 1.315 116.981 115.700 -0.055 0.000 2.505 132 S HA 0.487 4.964 4.470 0.012 0.000 0.216 132 S C 1.237 175.848 174.600 0.018 0.000 1.018 132 S CA 0.594 58.777 58.200 -0.029 0.000 0.911 132 S CB -0.427 62.735 63.200 -0.062 0.000 0.818 132 S HN 2.579 nan 8.310 nan 0.000 0.497 133 G N 2.103 110.913 108.800 0.017 0.000 2.692 133 G HA2 -0.180 3.788 3.960 0.012 0.000 0.248 133 G HA3 -0.180 3.788 3.960 0.012 0.000 0.248 133 G C -3.003 171.832 174.900 -0.109 0.000 1.340 133 G CA -0.521 44.559 45.100 -0.032 0.000 0.896 133 G HN 0.466 nan 8.290 nan 0.000 0.570 134 P HA 0.424 nan 4.420 nan 0.000 0.262 134 P C 0.322 177.607 177.300 -0.024 0.000 1.182 134 P CA 0.909 63.927 63.100 -0.136 0.000 0.761 134 P CB 0.572 32.170 31.700 -0.170 0.000 0.795 135 A N 4.471 127.292 122.820 0.001 0.000 2.351 135 A HA 0.405 4.733 4.320 0.012 0.000 0.257 135 A C -0.109 177.540 177.584 0.108 0.000 1.087 135 A CA -0.383 51.693 52.037 0.065 0.000 0.798 135 A CB -0.098 18.938 19.000 0.059 0.000 1.033 135 A HN 0.498 nan 8.150 nan 0.000 0.488 136 L N 1.890 123.242 121.223 0.214 0.000 2.282 136 L HA 0.672 5.020 4.340 0.012 0.000 0.288 136 L C 0.591 177.713 176.870 0.420 0.000 1.033 136 L CA -0.299 54.711 54.840 0.282 0.000 0.807 136 L CB 1.174 43.387 42.059 0.258 0.000 1.209 136 L HN 0.828 nan 8.230 nan 0.000 0.423 137 G N 2.602 111.555 108.800 0.256 0.000 2.672 137 G HA2 0.606 4.574 3.960 0.012 0.000 0.292 137 G HA3 0.606 4.574 3.960 0.012 0.000 0.292 137 G C -0.623 174.129 174.900 -0.248 0.000 1.375 137 G CA -0.873 44.201 45.100 -0.043 0.000 0.890 137 G HN 0.681 nan 8.290 nan 0.000 0.476 138 I N -1.121 119.043 120.570 -0.677 0.000 2.892 138 I HA 0.329 4.506 4.170 0.012 0.000 0.287 138 I C 0.480 176.495 176.117 -0.170 0.000 1.205 138 I CA -0.278 60.797 61.300 -0.375 0.000 1.409 138 I CB 0.258 38.018 38.000 -0.400 0.000 1.367 138 I HN 0.330 nan 8.210 nan 0.000 0.597 139 T N 5.097 119.594 114.554 -0.094 0.000 2.800 139 T HA 0.221 4.578 4.350 0.012 0.000 0.283 139 T C 1.133 175.793 174.700 -0.066 0.000 0.999 139 T CA 1.264 63.326 62.100 -0.064 0.000 1.176 139 T CB -0.004 68.842 68.868 -0.037 0.000 0.973 139 T HN 1.281 nan 8.240 nan 0.000 0.519 140 G N 2.637 111.403 108.800 -0.056 0.000 2.148 140 G HA2 -0.166 3.801 3.960 0.012 0.000 0.254 140 G HA3 -0.166 3.801 3.960 0.012 0.000 0.254 140 G C 0.526 175.397 174.900 -0.047 0.000 0.981 140 G CA -0.005 45.069 45.100 -0.043 0.000 0.670 140 G HN 1.130 nan 8.290 nan 0.000 0.528 141 G N -1.541 107.217 108.800 -0.070 0.000 2.535 141 G HA2 0.453 4.420 3.960 0.012 0.000 0.282 141 G HA3 0.453 4.420 3.960 0.012 0.000 0.282 141 G C 0.671 175.564 174.900 -0.011 0.000 1.350 141 G CA 0.615 45.682 45.100 -0.054 0.000 1.039 141 G HN 0.610 nan 8.290 nan 0.000 0.509 142 H N -1.240 117.783 119.070 -0.079 0.000 2.353 142 H HA -0.143 4.420 4.556 0.012 0.000 0.300 142 H C 2.158 177.416 175.328 -0.117 0.000 1.090 142 H CA 2.015 57.998 56.048 -0.110 0.000 1.327 142 H CB -0.390 29.259 29.762 -0.188 0.000 1.383 142 H HN 0.387 nan 8.280 nan 0.000 0.508 143 c N 0.324 118.781 118.600 -0.238 0.000 2.614 143 c HA 0.300 4.878 4.570 0.012 0.000 0.299 143 c C 0.512 174.533 174.090 -0.115 0.000 1.293 143 c CA -1.096 55.094 56.329 -0.230 0.000 1.713 143 c CB -1.204 41.237 42.510 -0.115 0.000 1.890 143 c HN 0.357 nan 8.230 nan 0.000 0.602 144 D N 0.686 121.028 120.400 -0.096 0.000 2.348 144 D HA 0.189 4.836 4.640 0.012 0.000 0.249 144 D C -0.551 175.751 176.300 0.003 0.000 1.110 144 D CA 0.014 53.984 54.000 -0.049 0.000 0.967 144 D CB 0.648 41.416 40.800 -0.055 0.000 1.139 144 D HN 0.605 nan 8.370 nan 0.000 0.466 145 H N 1.371 120.430 119.070 -0.020 0.000 2.673 145 H HA 0.365 4.929 4.556 0.012 0.000 0.293 145 H C -0.778 174.587 175.328 0.062 0.000 1.065 145 H CA -0.586 55.489 56.048 0.045 0.000 1.236 145 H CB -0.011 29.876 29.762 0.209 0.000 1.389 145 H HN 0.065 nan 8.280 nan 0.000 0.481 146 N N 5.604 124.163 118.700 -0.234 0.000 3.131 146 N HA 0.118 4.866 4.740 0.012 0.000 0.312 146 N C -0.370 174.983 175.510 -0.261 0.000 1.433 146 N CA -0.025 52.924 53.050 -0.168 0.000 1.141 146 N CB 0.593 39.023 38.487 -0.095 0.000 1.431 146 N HN 0.602 nan 8.380 nan 0.000 0.523 147 L N -0.484 120.476 121.223 -0.439 0.000 3.016 147 L HA 0.403 4.751 4.340 0.012 0.000 0.267 147 L C -0.182 176.578 176.870 -0.183 0.000 1.182 147 L CA 0.343 54.961 54.840 -0.370 0.000 0.997 147 L CB 0.479 42.189 42.059 -0.582 0.000 1.354 147 L HN 0.139 nan 8.230 nan 0.000 0.569 148 L N -0.557 120.608 121.223 -0.097 0.000 2.341 148 L HA 0.564 4.912 4.340 0.012 0.000 0.267 148 L C -2.027 174.877 176.870 0.057 0.000 1.009 148 L CA -1.828 52.970 54.840 -0.070 0.000 0.819 148 L CB 1.598 43.571 42.059 -0.142 0.000 1.323 148 L HN -0.151 nan 8.230 nan 0.000 0.425 149 P HA 0.083 nan 4.420 nan 0.000 0.268 149 P C -2.073 175.361 177.300 0.222 0.000 1.208 149 P CA -0.918 62.300 63.100 0.196 0.000 0.777 149 P CB 0.001 31.861 31.700 0.266 0.000 0.875 150 P HA -0.144 nan 4.420 nan 0.000 0.222 150 P C 0.815 178.176 177.300 0.101 0.000 1.147 150 P CA 1.271 64.435 63.100 0.106 0.000 0.790 150 P CB 0.261 31.997 31.700 0.060 0.000 0.780 151 E N -0.940 119.311 120.200 0.085 0.000 2.204 151 E HA -0.095 4.263 4.350 0.012 0.000 0.194 151 E C 1.612 178.164 176.600 -0.079 0.000 0.989 151 E CA 0.961 57.345 56.400 -0.027 0.000 0.824 151 E CB -0.768 28.867 29.700 -0.109 0.000 0.756 151 E HN 0.287 nan 8.360 nan 0.000 0.477 152 F N 0.511 120.490 119.950 0.048 0.000 2.293 152 F HA 0.021 4.555 4.527 0.012 0.000 0.297 152 F C 1.036 176.893 175.800 0.094 0.000 1.089 152 F CA 0.879 58.920 58.000 0.069 0.000 1.377 152 F CB -0.244 38.804 39.000 0.080 0.000 1.051 152 F HN -0.013 nan 8.300 nan 0.000 0.511 153 N N -0.382 118.471 118.700 0.256 0.000 2.727 153 N HA -0.324 4.423 4.740 0.012 0.000 0.249 153 N C -0.426 175.199 175.510 0.191 0.000 1.048 153 N CA -0.253 52.898 53.050 0.169 0.000 0.714 153 N CB -1.146 37.397 38.487 0.094 0.000 0.959 153 N HN 0.364 nan 8.380 nan 0.000 0.544 154 Y N 0.896 121.278 120.300 0.137 0.000 2.402 154 Y HA 0.359 4.916 4.550 0.013 0.000 0.333 154 Y C -0.185 175.757 175.900 0.069 0.000 1.076 154 Y CA 0.182 58.341 58.100 0.098 0.000 1.299 154 Y CB 0.857 39.370 38.460 0.088 0.000 1.197 154 Y HN 0.030 nan 8.280 nan 0.000 0.517 155 S N 3.746 119.054 115.700 -0.653 0.000 2.566 155 S HA 0.502 4.980 4.470 0.012 0.000 0.298 155 S C -0.667 173.333 174.600 -1.000 0.000 1.083 155 S CA -0.830 56.987 58.200 -0.638 0.000 0.978 155 S CB 1.315 64.352 63.200 -0.271 0.000 1.073 155 S HN 0.819 nan 8.310 nan 0.000 0.491 156 S N 0.918 116.261 115.700 -0.595 0.000 2.655 156 S HA 0.310 4.788 4.470 0.012 0.000 0.265 156 S C 0.861 175.340 174.600 -0.201 0.000 1.240 156 S CA -0.551 57.435 58.200 -0.356 0.000 0.986 156 S CB 0.360 63.494 63.200 -0.110 0.000 0.985 156 S HN 0.767 nan 8.310 nan 0.000 0.562 157 E N 0.704 120.833 120.200 -0.118 0.000 2.110 157 E HA -0.059 4.299 4.350 0.012 0.000 0.193 157 E C 1.718 178.292 176.600 -0.042 0.000 0.988 157 E CA 1.032 57.384 56.400 -0.080 0.000 0.804 157 E CB -0.548 29.091 29.700 -0.102 0.000 0.745 157 E HN 0.888 nan 8.360 nan 0.000 0.458 158 G N 0.221 109.001 108.800 -0.034 0.000 3.189 158 G HA2 0.071 4.039 3.960 0.012 0.000 0.225 158 G HA3 0.071 4.039 3.960 0.012 0.000 0.225 158 G C 0.310 175.237 174.900 0.044 0.000 1.159 158 G CA -0.279 44.832 45.100 0.019 0.000 0.763 158 G HN -0.035 nan 8.290 nan 0.000 0.549 159 V N 1.842 121.756 119.914 -0.001 0.000 2.458 159 V HA 0.274 4.401 4.120 0.012 0.000 0.287 159 V C 0.359 176.483 176.094 0.049 0.000 1.009 159 V CA -0.027 62.276 62.300 0.005 0.000 1.091 159 V CB 0.366 32.156 31.823 -0.055 0.000 0.960 159 V HN 0.259 nan 8.190 nan 0.000 0.476 160 V N 1.734 121.716 119.914 0.114 0.000 2.841 160 V HA 0.692 4.819 4.120 0.012 0.000 0.310 160 V C -0.398 175.816 176.094 0.200 0.000 1.090 160 V CA -0.681 61.705 62.300 0.143 0.000 0.930 160 V CB 2.513 34.423 31.823 0.145 0.000 1.014 160 V HN 0.640 nan 8.190 nan 0.000 0.425 161 D N 1.562 122.045 120.400 0.139 0.000 2.562 161 D HA 0.233 4.880 4.640 0.012 0.000 0.246 161 D C 0.284 176.645 176.300 0.102 0.000 1.347 161 D CA 0.733 54.807 54.000 0.123 0.000 0.800 161 D CB 1.433 42.273 40.800 0.066 0.000 1.111 161 D HN 0.894 nan 8.370 nan 0.000 0.508 162 S N -0.884 114.867 115.700 0.085 0.000 2.570 162 S HA 0.489 4.966 4.470 0.012 0.000 0.270 162 S C -2.580 171.998 174.600 -0.037 0.000 1.149 162 S CA -0.988 57.241 58.200 0.048 0.000 0.837 162 S CB 2.787 66.042 63.200 0.092 0.000 1.124 162 S HN -0.362 nan 8.310 nan 0.000 0.465 163 P HA -0.003 nan 4.420 nan 0.000 0.216 163 P C 0.502 177.552 177.300 -0.417 0.000 1.150 163 P CA 1.272 64.146 63.100 -0.376 0.000 0.837 163 P CB -0.074 31.300 31.700 -0.543 0.000 0.786 164 W N -0.128 121.149 121.300 -0.037 0.000 2.518 164 W HA 0.039 4.708 4.660 0.016 0.000 0.273 164 W C 2.309 178.816 176.519 -0.019 0.000 1.247 164 W CA 0.336 57.665 57.345 -0.027 0.000 1.288 164 W CB -0.581 28.869 29.460 -0.016 0.000 1.107 164 W HN 0.012 nan 8.180 nan 0.000 0.586 165 E N 0.440 120.739 120.200 0.165 0.000 2.077 165 E HA -0.198 4.160 4.350 0.012 0.000 0.193 165 E C 2.328 178.958 176.600 0.050 0.000 0.989 165 E CA 1.354 57.816 56.400 0.103 0.000 0.800 165 E CB -0.289 29.463 29.700 0.087 0.000 0.746 165 E HN 0.243 nan 8.360 nan 0.000 0.452 166 A N 1.101 123.907 122.820 -0.023 0.000 1.872 166 A HA -0.159 4.169 4.320 0.012 0.000 0.214 166 A C 2.050 179.578 177.584 -0.094 0.000 1.187 166 A CA 1.200 53.176 52.037 -0.102 0.000 0.614 166 A CB -0.329 18.508 19.000 -0.271 0.000 0.826 166 A HN 0.003 nan 8.150 nan 0.000 0.442 167 R N 0.140 120.581 120.500 -0.098 0.000 2.133 167 R HA -0.205 4.142 4.340 0.012 0.000 0.245 167 R C 2.227 178.557 176.300 0.051 0.000 1.137 167 R CA 2.326 58.411 56.100 -0.025 0.000 0.947 167 R CB -0.468 29.859 30.300 0.044 0.000 0.865 167 R HN 0.625 nan 8.270 nan 0.000 0.437 168 K N -0.929 119.522 120.400 0.085 0.000 2.147 168 K HA -0.153 4.174 4.320 0.012 0.000 0.205 168 K C 1.901 178.535 176.600 0.057 0.000 1.049 168 K CA 1.620 57.956 56.287 0.081 0.000 0.936 168 K CB -0.078 32.479 32.500 0.095 0.000 0.722 168 K HN 0.065 nan 8.250 nan 0.000 0.446 169 M N 0.335 119.966 119.600 0.053 0.000 2.236 169 M HA -0.068 4.419 4.480 0.012 0.000 0.266 169 M C 1.616 177.951 176.300 0.059 0.000 1.070 169 M CA 1.120 56.460 55.300 0.067 0.000 1.137 169 M CB 0.083 32.723 32.600 0.066 0.000 1.378 169 M HN -0.050 nan 8.290 nan 0.000 0.426 170 V N 0.476 120.404 119.914 0.024 0.000 2.252 170 V HA -0.348 3.779 4.120 0.012 0.000 0.249 170 V C 2.371 178.451 176.094 -0.023 0.000 1.056 170 V CA 2.279 64.587 62.300 0.012 0.000 1.022 170 V CB -0.745 31.081 31.823 0.004 0.000 0.641 170 V HN 0.469 nan 8.190 nan 0.000 0.445 171 R N -0.111 120.370 120.500 -0.032 0.000 2.091 171 R HA -0.208 4.139 4.340 0.012 0.000 0.238 171 R C 2.462 178.693 176.300 -0.115 0.000 1.136 171 R CA 1.841 57.878 56.100 -0.105 0.000 0.959 171 R CB -0.400 29.880 30.300 -0.035 0.000 0.856 171 R HN 0.464 nan 8.270 nan 0.000 0.437 172 K N 0.432 120.815 120.400 -0.028 0.000 2.097 172 K HA -0.122 4.205 4.320 0.012 0.000 0.205 172 K C 1.553 178.181 176.600 0.047 0.000 1.050 172 K CA 1.431 57.719 56.287 0.001 0.000 0.938 172 K CB 0.071 32.656 32.500 0.142 0.000 0.718 172 K HN 0.089 nan 8.250 nan 0.000 0.442 173 N N 0.830 119.607 118.700 0.128 0.000 2.142 173 N HA -0.138 4.610 4.740 0.012 0.000 0.186 173 N C 1.716 177.255 175.510 0.048 0.000 1.023 173 N CA 0.796 53.976 53.050 0.218 0.000 0.852 173 N CB -0.245 38.367 38.487 0.208 0.000 0.998 173 N HN 0.191 nan 8.380 nan 0.000 0.424 174 R N 1.464 121.925 120.500 -0.065 0.000 2.091 174 R HA -0.111 4.237 4.340 0.012 0.000 0.238 174 R C 1.970 178.149 176.300 -0.202 0.000 1.136 174 R CA 1.300 57.311 56.100 -0.149 0.000 0.959 174 R CB -0.110 30.017 30.300 -0.289 0.000 0.856 174 R HN 0.213 nan 8.270 nan 0.000 0.437 175 K N -0.502 119.717 120.400 -0.300 0.000 2.103 175 K HA -0.191 4.137 4.320 0.012 0.000 0.207 175 K C 1.137 177.417 176.600 -0.534 0.000 1.048 175 K CA 1.651 57.652 56.287 -0.476 0.000 0.930 175 K CB -0.057 32.022 32.500 -0.701 0.000 0.716 175 K HN 0.326 nan 8.250 nan 0.000 0.444 176 Y N -1.635 118.487 120.300 -0.295 0.000 2.458 176 Y HA 0.193 4.751 4.550 0.012 0.000 0.256 176 Y C 1.258 176.985 175.900 -0.288 0.000 1.159 176 Y CA -0.059 57.762 58.100 -0.465 0.000 1.261 176 Y CB 1.609 39.385 38.460 -1.140 0.000 1.119 176 Y HN 0.367 nan 8.280 nan 0.000 0.524 177 G N -0.443 108.342 108.800 -0.025 0.000 2.613 177 G HA2 -0.068 3.899 3.960 0.012 0.000 0.199 177 G HA3 -0.068 3.899 3.960 0.012 0.000 0.199 177 G C 0.204 175.128 174.900 0.040 0.000 0.991 177 G CA -0.426 44.684 45.100 0.016 0.000 0.756 177 G HN 0.366 nan 8.290 nan 0.000 0.515 178 A N 0.495 123.359 122.820 0.073 0.000 2.483 178 A HA 0.506 4.833 4.320 0.012 0.000 0.238 178 A C 0.871 178.469 177.584 0.023 0.000 1.070 178 A CA 0.986 53.064 52.037 0.069 0.000 0.770 178 A CB 0.244 19.307 19.000 0.105 0.000 1.008 178 A HN 0.202 nan 8.150 nan 0.000 0.497 179 D N -0.140 120.265 120.400 0.007 0.000 2.379 179 D HA 0.269 4.917 4.640 0.012 0.000 0.208 179 D C -0.327 175.978 176.300 0.008 0.000 1.065 179 D CA 0.622 54.619 54.000 -0.005 0.000 0.848 179 D CB 0.405 41.183 40.800 -0.037 0.000 0.949 179 D HN 0.389 nan 8.370 nan 0.000 0.509 180 L N 1.069 122.302 121.223 0.018 0.000 2.781 180 L HA 0.175 4.523 4.340 0.012 0.000 0.256 180 L C -2.082 174.809 176.870 0.035 0.000 0.930 180 L CA -0.518 54.332 54.840 0.017 0.000 0.967 180 L CB 2.239 44.277 42.059 -0.035 0.000 1.551 180 L HN -0.296 nan 8.230 nan 0.000 0.445 181 I N 3.568 124.174 120.570 0.059 0.000 2.362 181 I HA 0.400 4.578 4.170 0.012 0.000 0.289 181 I C -0.135 176.039 176.117 0.096 0.000 0.994 181 I CA -0.575 60.775 61.300 0.084 0.000 1.158 181 I CB 1.618 39.678 38.000 0.101 0.000 1.315 181 I HN 0.488 nan 8.210 nan 0.000 0.451 182 K N 7.512 127.961 120.400 0.082 0.000 2.159 182 K HA 0.660 4.988 4.320 0.012 0.000 0.266 182 K C -1.136 175.597 176.600 0.222 0.000 0.975 182 K CA -0.257 56.073 56.287 0.072 0.000 0.865 182 K CB 1.232 33.726 32.500 -0.011 0.000 1.087 182 K HN 0.404 nan 8.250 nan 0.000 0.446 183 F N 1.045 121.058 119.950 0.104 0.000 2.613 183 F HA 0.628 5.159 4.527 0.007 0.000 0.314 183 F C -1.316 174.646 175.800 0.269 0.000 1.075 183 F CA -1.305 56.815 58.000 0.201 0.000 0.945 183 F CB 0.859 39.996 39.000 0.228 0.000 1.310 183 F HN 0.342 nan 8.300 nan 0.000 0.467 184 c N 2.365 121.244 118.600 0.464 0.000 2.325 184 c HA 0.707 5.284 4.570 0.012 0.000 0.347 184 c C 1.209 175.573 174.090 0.458 0.000 1.263 184 c CA 0.292 56.838 56.329 0.360 0.000 1.806 184 c CB -0.014 42.640 42.510 0.240 0.000 2.405 184 c HN 1.016 nan 8.230 nan 0.000 0.537 185 A N 2.503 125.525 122.820 0.337 0.000 2.259 185 A HA 0.355 4.682 4.320 0.012 0.000 0.213 185 A C 0.962 178.675 177.584 0.215 0.000 1.209 185 A CA 0.612 52.853 52.037 0.340 0.000 0.910 185 A CB 0.029 19.168 19.000 0.232 0.000 0.946 185 A HN 0.838 nan 8.150 nan 0.000 0.497 186 T N -3.983 110.693 114.554 0.202 0.000 2.858 186 T HA 0.621 4.979 4.350 0.012 0.000 0.285 186 T C 0.578 175.419 174.700 0.236 0.000 1.052 186 T CA -0.124 62.073 62.100 0.163 0.000 1.009 186 T CB 1.018 69.942 68.868 0.093 0.000 1.241 186 T HN 0.600 nan 8.240 nan 0.000 0.542 187 G N -1.124 107.774 108.800 0.164 0.000 2.636 187 G HA2 0.517 4.484 3.960 0.012 0.000 0.246 187 G HA3 0.517 4.484 3.960 0.012 0.000 0.246 187 G C 0.249 175.250 174.900 0.169 0.000 1.216 187 G CA -0.222 44.966 45.100 0.147 0.000 0.854 187 G HN 1.023 nan 8.290 nan 0.000 0.572 188 G N -1.935 106.853 108.800 -0.021 0.000 3.013 188 G HA2 0.454 4.421 3.960 0.012 0.000 0.278 188 G HA3 0.454 4.421 3.960 0.012 0.000 0.278 188 G C 0.564 175.356 174.900 -0.180 0.000 1.353 188 G CA -0.016 44.911 45.100 -0.287 0.000 1.043 188 G HN 0.538 nan 8.290 nan 0.000 0.523 189 V N 0.498 120.281 119.914 -0.218 0.000 2.374 189 V HA 0.001 4.128 4.120 0.012 0.000 0.241 189 V C 2.458 178.516 176.094 -0.059 0.000 1.034 189 V CA 1.042 63.234 62.300 -0.181 0.000 1.037 189 V CB -0.263 31.410 31.823 -0.250 0.000 0.682 189 V HN 0.495 nan 8.190 nan 0.000 0.463 190 M N 0.894 120.507 119.600 0.021 0.000 2.618 190 M HA 0.142 4.629 4.480 0.012 0.000 0.240 190 M C 0.917 177.229 176.300 0.020 0.000 1.123 190 M CA 0.344 55.654 55.300 0.018 0.000 1.060 190 M CB -0.853 31.753 32.600 0.009 0.000 1.535 190 M HN 0.511 nan 8.290 nan 0.000 0.507 191 S N 0.282 116.031 115.700 0.082 0.000 2.617 191 S HA 0.555 5.033 4.470 0.012 0.000 0.283 191 S C 0.061 174.653 174.600 -0.012 0.000 1.189 191 S CA -0.911 57.303 58.200 0.024 0.000 1.036 191 S CB 2.266 65.523 63.200 0.096 0.000 1.014 191 S HN 0.309 nan 8.310 nan 0.000 0.522 192 R N 0.976 121.442 120.500 -0.057 0.000 2.390 192 R HA 0.171 4.518 4.340 0.012 0.000 0.291 192 R C -0.257 176.017 176.300 -0.044 0.000 1.070 192 R CA 0.088 56.151 56.100 -0.061 0.000 1.014 192 R CB -0.045 30.197 30.300 -0.096 0.000 1.007 192 R HN 0.921 nan 8.270 nan 0.000 0.466 193 N N 1.431 120.111 118.700 -0.032 0.000 2.726 193 N HA -0.164 4.584 4.740 0.012 0.000 0.253 193 N C -1.909 173.595 175.510 -0.009 0.000 1.059 193 N CA 1.452 54.488 53.050 -0.023 0.000 0.701 193 N CB -0.683 37.787 38.487 -0.028 0.000 0.899 193 N HN 0.746 nan 8.380 nan 0.000 0.548 194 T N -1.987 112.568 114.554 0.002 0.000 2.921 194 T HA 0.428 4.786 4.350 0.012 0.000 0.297 194 T C -0.761 173.947 174.700 0.012 0.000 1.013 194 T CA -0.998 61.113 62.100 0.019 0.000 0.990 194 T CB 2.009 70.912 68.868 0.058 0.000 1.023 194 T HN 0.140 nan 8.240 nan 0.000 0.447 195 D N 1.833 122.243 120.400 0.016 0.000 2.295 195 D HA 0.215 4.862 4.640 0.012 0.000 0.248 195 D C 0.986 177.308 176.300 0.036 0.000 1.154 195 D CA -0.472 53.537 54.000 0.015 0.000 0.857 195 D CB 1.547 42.353 40.800 0.011 0.000 1.117 195 D HN 0.304 nan 8.370 nan 0.000 0.468 196 V N 3.996 123.929 119.914 0.031 0.000 2.970 196 V HA -0.123 4.004 4.120 0.012 0.000 0.260 196 V C 1.089 177.269 176.094 0.143 0.000 1.100 196 V CA 1.480 63.815 62.300 0.058 0.000 1.122 196 V CB -0.568 31.237 31.823 -0.029 0.000 0.721 196 V HN 0.554 nan 8.190 nan 0.000 0.483 197 N N -0.045 118.716 118.700 0.102 0.000 2.236 197 N HA 0.304 5.051 4.740 0.012 0.000 0.196 197 N C 0.230 175.776 175.510 0.059 0.000 1.114 197 N CA 0.460 53.562 53.050 0.086 0.000 0.859 197 N CB 0.394 38.875 38.487 -0.010 0.000 0.982 197 N HN 0.420 nan 8.380 nan 0.000 0.493 198 A N 0.992 123.847 122.820 0.057 0.000 2.289 198 A HA 0.211 4.539 4.320 0.012 0.000 0.298 198 A C 0.199 177.823 177.584 0.068 0.000 1.208 198 A CA -0.485 51.581 52.037 0.049 0.000 0.845 198 A CB 0.408 19.429 19.000 0.034 0.000 1.125 198 A HN 0.129 nan 8.150 nan 0.000 0.517 199 K N 2.520 122.960 120.400 0.068 0.000 2.451 199 K HA 0.110 4.437 4.320 0.012 0.000 0.280 199 K C -0.325 176.323 176.600 0.080 0.000 1.020 199 K CA 0.505 56.844 56.287 0.088 0.000 1.008 199 K CB 0.224 32.776 32.500 0.087 0.000 0.917 199 K HN 0.823 nan 8.250 nan 0.000 0.478 200 Q N 2.800 122.660 119.800 0.100 0.000 2.345 200 Q HA 0.405 4.753 4.340 0.012 0.000 0.268 200 Q C -1.197 174.883 176.000 0.133 0.000 1.054 200 Q CA -0.952 54.870 55.803 0.032 0.000 0.835 200 Q CB 1.291 29.999 28.738 -0.050 0.000 1.339 200 Q HN 0.510 nan 8.270 nan 0.000 0.447 201 F N -0.500 119.498 119.950 0.080 0.000 2.135 201 F HA -0.236 4.300 4.527 0.014 0.000 0.500 201 F C 0.522 176.337 175.800 0.025 0.000 1.270 201 F CA 0.454 58.476 58.000 0.037 0.000 1.604 201 F CB -1.262 37.752 39.000 0.024 0.000 2.638 201 F HN 0.660 nan 8.300 nan 0.000 0.715 202 T N 1.432 116.118 114.554 0.220 0.000 2.906 202 T HA 0.293 4.651 4.350 0.012 0.000 0.320 202 T C 1.087 175.826 174.700 0.065 0.000 1.088 202 T CA -0.273 61.891 62.100 0.106 0.000 1.120 202 T CB 0.876 69.777 68.868 0.054 0.000 1.000 202 T HN 0.749 nan 8.240 nan 0.000 0.550 203 L N 0.915 122.160 121.223 0.038 0.000 2.021 203 L HA -0.124 4.223 4.340 0.012 0.000 0.215 203 L C 2.727 179.558 176.870 -0.065 0.000 1.074 203 L CA 2.327 57.168 54.840 0.001 0.000 0.760 203 L CB -1.038 41.026 42.059 0.008 0.000 0.889 203 L HN 0.999 nan 8.230 nan 0.000 0.433 204 E N -0.731 119.428 120.200 -0.068 0.000 2.058 204 E HA -0.286 4.072 4.350 0.012 0.000 0.194 204 E C 2.042 178.518 176.600 -0.206 0.000 0.997 204 E CA 1.700 58.028 56.400 -0.120 0.000 0.801 204 E CB -0.116 29.530 29.700 -0.089 0.000 0.746 204 E HN 0.661 nan 8.360 nan 0.000 0.450 205 E N -0.066 120.016 120.200 -0.197 0.000 2.058 205 E HA -0.213 4.145 4.350 0.012 0.000 0.194 205 E C 2.213 178.465 176.600 -0.579 0.000 0.997 205 E CA 1.508 57.698 56.400 -0.350 0.000 0.801 205 E CB -0.069 29.495 29.700 -0.227 0.000 0.746 205 E HN 0.347 nan 8.360 nan 0.000 0.450 206 M N 0.436 119.742 119.600 -0.490 0.000 2.065 206 M HA -0.214 4.274 4.480 0.012 0.000 0.259 206 M C 2.185 178.230 176.300 -0.424 0.000 1.069 206 M CA 1.605 56.566 55.300 -0.566 0.000 1.110 206 M CB -0.261 32.232 32.600 -0.178 0.000 1.328 206 M HN -0.033 nan 8.290 nan 0.000 0.405 207 K N 0.193 120.433 120.400 -0.266 0.000 2.103 207 K HA -0.122 4.206 4.320 0.012 0.000 0.207 207 K C 2.025 178.463 176.600 -0.270 0.000 1.048 207 K CA 1.477 57.636 56.287 -0.213 0.000 0.930 207 K CB -0.299 32.112 32.500 -0.149 0.000 0.716 207 K HN 0.315 nan 8.250 nan 0.000 0.444 208 A N 1.342 123.958 122.820 -0.341 0.000 1.933 208 A HA -0.136 4.191 4.320 0.012 0.000 0.218 208 A C 2.095 179.466 177.584 -0.355 0.000 1.175 208 A CA 1.217 53.028 52.037 -0.378 0.000 0.628 208 A CB -0.528 18.187 19.000 -0.474 0.000 0.814 208 A HN 0.169 nan 8.150 nan 0.000 0.444 209 I N -0.591 119.714 120.570 -0.440 0.000 2.142 209 I HA -0.216 3.962 4.170 0.012 0.000 0.240 209 I C 2.371 178.315 176.117 -0.288 0.000 1.078 209 I CA 1.225 62.278 61.300 -0.411 0.000 1.343 209 I CB -0.415 37.166 38.000 -0.699 0.000 1.046 209 I HN 0.156 nan 8.210 nan 0.000 0.405 210 V N 0.802 120.530 119.914 -0.310 0.000 2.261 210 V HA -0.328 3.799 4.120 0.012 0.000 0.246 210 V C 2.276 178.146 176.094 -0.373 0.000 1.047 210 V CA 2.366 64.454 62.300 -0.352 0.000 1.015 210 V CB -0.685 30.957 31.823 -0.301 0.000 0.642 210 V HN 0.457 nan 8.190 nan 0.000 0.446 211 D N -0.067 120.191 120.400 -0.237 0.000 2.133 211 D HA -0.250 4.398 4.640 0.012 0.000 0.195 211 D C 2.116 178.364 176.300 -0.086 0.000 0.997 211 D CA 1.869 55.789 54.000 -0.133 0.000 0.840 211 D CB -0.062 40.661 40.800 -0.128 0.000 0.947 211 D HN 0.476 nan 8.370 nan 0.000 0.452 212 E N -0.514 119.629 120.200 -0.096 0.000 2.107 212 E HA 0.051 4.408 4.350 0.012 0.000 0.191 212 E C 1.828 178.484 176.600 0.094 0.000 0.982 212 E CA 1.239 57.632 56.400 -0.012 0.000 0.809 212 E CB -0.421 29.275 29.700 -0.006 0.000 0.756 212 E HN 0.281 nan 8.360 nan 0.000 0.459 213 A N -0.216 122.629 122.820 0.043 0.000 1.872 213 A HA -0.156 4.171 4.320 0.012 0.000 0.214 213 A C 1.952 179.651 177.584 0.193 0.000 1.187 213 A CA 1.647 53.755 52.037 0.119 0.000 0.614 213 A CB -0.956 18.072 19.000 0.046 0.000 0.826 213 A HN 0.468 nan 8.150 nan 0.000 0.442 214 H N -1.075 118.015 119.070 0.033 0.000 2.422 214 H HA -0.150 4.410 4.556 0.008 0.000 0.298 214 H C 2.173 177.488 175.328 -0.021 0.000 1.098 214 H CA 1.056 57.111 56.048 0.013 0.000 1.315 214 H CB 0.037 29.800 29.762 0.001 0.000 1.382 214 H HN 0.589 nan 8.280 nan 0.000 0.523 215 N N 0.728 119.458 118.700 0.050 0.000 2.205 215 N HA -0.158 4.590 4.740 0.012 0.000 0.186 215 N C 0.954 176.319 175.510 -0.242 0.000 1.015 215 N CA 1.300 54.270 53.050 -0.132 0.000 0.862 215 N CB -0.052 38.291 38.487 -0.239 0.000 0.986 215 N HN 0.440 nan 8.380 nan 0.000 0.429 216 H N -1.911 117.186 119.070 0.046 0.000 2.549 216 H HA 0.362 4.926 4.556 0.013 0.000 0.279 216 H C 0.976 176.324 175.328 0.034 0.000 1.018 216 H CA 0.340 56.406 56.048 0.030 0.000 1.175 216 H CB 0.342 30.117 29.762 0.021 0.000 1.485 216 H HN 0.255 nan 8.280 nan 0.000 0.543 217 G N 1.116 109.989 108.800 0.121 0.000 2.198 217 G HA2 -0.334 3.633 3.960 0.012 0.000 0.260 217 G HA3 -0.334 3.633 3.960 0.012 0.000 0.260 217 G C 0.075 175.036 174.900 0.101 0.000 1.025 217 G CA 0.111 45.260 45.100 0.081 0.000 0.769 217 G HN 0.278 nan 8.290 nan 0.000 0.507 218 M N -0.367 119.325 119.600 0.153 0.000 2.233 218 M HA 0.477 4.964 4.480 0.012 0.000 0.355 218 M C 0.664 177.084 176.300 0.200 0.000 1.191 218 M CA -0.452 54.932 55.300 0.140 0.000 1.101 218 M CB 1.286 33.962 32.600 0.127 0.000 1.592 218 M HN 0.069 nan 8.290 nan 0.000 0.461 219 K N 1.338 121.827 120.400 0.148 0.000 2.168 219 K HA 0.512 4.840 4.320 0.012 0.000 0.258 219 K C -1.113 175.584 176.600 0.162 0.000 1.010 219 K CA -0.187 56.207 56.287 0.179 0.000 0.929 219 K CB 0.969 33.543 32.500 0.123 0.000 0.998 219 K HN 0.440 nan 8.250 nan 0.000 0.479 220 V N 1.456 121.476 119.914 0.178 0.000 2.588 220 V HA 0.643 4.770 4.120 0.012 0.000 0.304 220 V C -0.804 175.335 176.094 0.075 0.000 1.042 220 V CA -1.138 61.238 62.300 0.127 0.000 0.877 220 V CB 1.587 33.481 31.823 0.118 0.000 0.996 220 V HN 0.835 nan 8.190 nan 0.000 0.425 221 A N 3.408 126.235 122.820 0.011 0.000 2.318 221 A HA 0.940 5.268 4.320 0.012 0.000 0.324 221 A C -0.037 177.390 177.584 -0.262 0.000 1.170 221 A CA -0.372 51.616 52.037 -0.081 0.000 0.810 221 A CB 1.402 20.354 19.000 -0.081 0.000 1.198 221 A HN 1.422 nan 8.150 nan 0.000 0.484 222 A N 1.886 124.494 122.820 -0.355 0.000 2.287 222 A HA 0.569 4.896 4.320 0.012 0.000 0.317 222 A C -0.265 177.162 177.584 -0.262 0.000 1.220 222 A CA -0.555 51.114 52.037 -0.614 0.000 0.835 222 A CB -0.093 18.454 19.000 -0.754 0.000 1.180 222 A HN 1.174 nan 8.150 nan 0.000 0.500 223 H N 2.229 121.166 119.070 -0.222 0.000 3.046 223 H HA 0.428 4.992 4.556 0.013 0.000 0.303 223 H C -0.029 175.248 175.328 -0.085 0.000 1.002 223 H CA 1.146 57.169 56.048 -0.041 0.000 1.460 223 H CB 0.368 30.197 29.762 0.112 0.000 1.493 223 H HN 0.872 nan 8.280 nan 0.000 0.559 224 A N 5.767 128.247 122.820 -0.566 0.000 2.480 224 A HA 0.245 4.573 4.320 0.012 0.000 0.289 224 A C -0.562 176.699 177.584 -0.539 0.000 1.044 224 A CA -0.742 51.020 52.037 -0.458 0.000 0.761 224 A CB 0.761 19.654 19.000 -0.177 0.000 1.289 224 A HN 0.945 nan 8.150 nan 0.000 0.401 225 H N 2.372 121.237 119.070 -0.341 0.000 2.337 225 H HA 0.134 4.699 4.556 0.014 0.000 0.311 225 H C 1.682 176.981 175.328 -0.050 0.000 1.054 225 H CA 1.244 57.119 56.048 -0.288 0.000 1.385 225 H CB 0.138 29.700 29.762 -0.334 0.000 1.437 225 H HN 0.763 nan 8.280 nan 0.000 0.553 226 G N 0.946 109.900 108.800 0.257 0.000 2.544 226 G HA2 0.157 4.124 3.960 0.012 0.000 0.242 226 G HA3 0.157 4.124 3.960 0.012 0.000 0.242 226 G C 1.036 176.059 174.900 0.206 0.000 1.247 226 G CA -0.283 45.028 45.100 0.352 0.000 0.840 226 G HN 0.200 nan 8.290 nan 0.000 0.578 227 L N 2.178 123.514 121.223 0.188 0.000 2.056 227 L HA 0.001 4.349 4.340 0.012 0.000 0.207 227 L C 2.648 179.566 176.870 0.079 0.000 1.078 227 L CA 1.416 56.329 54.840 0.123 0.000 0.749 227 L CB -0.420 41.694 42.059 0.090 0.000 0.901 227 L HN 0.643 nan 8.230 nan 0.000 0.433 228 I N -0.517 120.094 120.570 0.068 0.000 2.286 228 I HA -0.208 3.969 4.170 0.012 0.000 0.248 228 I C 2.470 178.629 176.117 0.071 0.000 1.115 228 I CA 1.211 62.546 61.300 0.059 0.000 1.392 228 I CB -1.209 36.820 38.000 0.049 0.000 1.065 228 I HN 0.422 nan 8.210 nan 0.000 0.418 229 G N 1.418 110.267 108.800 0.080 0.000 2.421 229 G HA2 -0.187 3.780 3.960 0.012 0.000 0.216 229 G HA3 -0.187 3.780 3.960 0.012 0.000 0.216 229 G C 1.699 176.640 174.900 0.067 0.000 1.171 229 G CA 0.616 45.769 45.100 0.089 0.000 0.775 229 G HN 0.300 nan 8.290 nan 0.000 0.543 230 I N 0.520 121.116 120.570 0.043 0.000 2.163 230 I HA -0.201 3.977 4.170 0.012 0.000 0.243 230 I C 2.847 178.987 176.117 0.038 0.000 1.085 230 I CA 1.429 62.743 61.300 0.022 0.000 1.347 230 I CB -0.203 37.808 38.000 0.019 0.000 1.044 230 I HN 0.118 nan 8.210 nan 0.000 0.408 231 K N 0.886 121.315 120.400 0.047 0.000 2.020 231 K HA -0.223 4.105 4.320 0.012 0.000 0.212 231 K C 2.279 178.911 176.600 0.053 0.000 1.050 231 K CA 1.840 58.154 56.287 0.046 0.000 0.929 231 K CB -0.427 32.100 32.500 0.044 0.000 0.714 231 K HN 0.348 nan 8.250 nan 0.000 0.443 232 A N 1.409 124.269 122.820 0.068 0.000 1.902 232 A HA -0.134 4.193 4.320 0.012 0.000 0.217 232 A C 2.379 180.024 177.584 0.102 0.000 1.181 232 A CA 1.918 54.004 52.037 0.081 0.000 0.623 232 A CB -0.739 18.321 19.000 0.101 0.000 0.818 232 A HN 0.374 nan 8.150 nan 0.000 0.443 233 A N -0.090 122.800 122.820 0.117 0.000 1.877 233 A HA -0.089 4.239 4.320 0.012 0.000 0.216 233 A C 2.133 179.771 177.584 0.091 0.000 1.186 233 A CA 1.533 53.651 52.037 0.136 0.000 0.620 233 A CB -0.609 18.428 19.000 0.061 0.000 0.822 233 A HN 0.490 nan 8.150 nan 0.000 0.443 234 I N -0.732 119.873 120.570 0.059 0.000 2.163 234 I HA -0.277 3.901 4.170 0.012 0.000 0.243 234 I C 2.569 178.717 176.117 0.051 0.000 1.085 234 I CA 1.782 63.112 61.300 0.049 0.000 1.347 234 I CB -0.221 37.801 38.000 0.037 0.000 1.044 234 I HN 0.302 nan 8.210 nan 0.000 0.408 235 K N 0.625 121.054 120.400 0.048 0.000 2.147 235 K HA -0.153 4.174 4.320 0.012 0.000 0.205 235 K C 2.092 178.712 176.600 0.033 0.000 1.049 235 K CA 1.330 57.640 56.287 0.038 0.000 0.936 235 K CB -0.082 32.439 32.500 0.035 0.000 0.722 235 K HN 0.336 nan 8.250 nan 0.000 0.446 236 A N -0.048 122.799 122.820 0.044 0.000 2.014 236 A HA 0.078 4.405 4.320 0.012 0.000 0.218 236 A C 1.230 178.826 177.584 0.019 0.000 1.163 236 A CA 1.261 53.311 52.037 0.021 0.000 0.652 236 A CB -0.202 18.821 19.000 0.038 0.000 0.808 236 A HN 0.447 nan 8.150 nan 0.000 0.449 237 G N -0.786 108.046 108.800 0.055 0.000 2.226 237 G HA2 0.025 3.993 3.960 0.012 0.000 0.176 237 G HA3 0.025 3.993 3.960 0.012 0.000 0.176 237 G C 0.186 175.158 174.900 0.121 0.000 1.042 237 G CA 0.158 45.308 45.100 0.084 0.000 0.732 237 G HN 1.606 nan 8.290 nan 0.000 0.494 238 V N -2.647 117.330 119.914 0.105 0.000 3.185 238 V HA 0.521 4.649 4.120 0.012 0.000 0.305 238 V C 1.105 177.280 176.094 0.135 0.000 1.090 238 V CA 0.651 63.020 62.300 0.116 0.000 1.107 238 V CB 1.165 33.036 31.823 0.079 0.000 1.061 238 V HN 0.158 nan 8.190 nan 0.000 0.480 239 D N 0.914 121.404 120.400 0.150 0.000 2.301 239 D HA 0.090 4.737 4.640 0.012 0.000 0.206 239 D C 0.722 177.070 176.300 0.078 0.000 0.979 239 D CA 1.361 55.438 54.000 0.128 0.000 0.874 239 D CB 0.629 41.522 40.800 0.155 0.000 0.968 239 D HN 0.820 nan 8.370 nan 0.000 0.510 240 S N 0.109 115.839 115.700 0.051 0.000 2.548 240 S HA 0.457 4.935 4.470 0.012 0.000 0.276 240 S C -0.639 173.942 174.600 -0.032 0.000 1.129 240 S CA -0.918 57.293 58.200 0.018 0.000 0.931 240 S CB 2.535 65.753 63.200 0.031 0.000 1.068 240 S HN -0.157 nan 8.310 nan 0.000 0.480 241 V N 3.287 123.176 119.914 -0.042 0.000 2.432 241 V HA 0.351 4.478 4.120 0.012 0.000 0.271 241 V C 0.134 176.161 176.094 -0.113 0.000 1.046 241 V CA -0.403 61.844 62.300 -0.089 0.000 0.945 241 V CB 0.651 32.430 31.823 -0.073 0.000 0.992 241 V HN 0.849 nan 8.190 nan 0.000 0.471 242 E N 4.505 124.608 120.200 -0.162 0.000 2.313 242 E HA 0.301 4.658 4.350 0.012 0.000 0.272 242 E C 0.807 177.165 176.600 -0.404 0.000 1.038 242 E CA -0.273 55.968 56.400 -0.266 0.000 0.863 242 E CB 0.618 30.195 29.700 -0.205 0.000 1.060 242 E HN 0.830 nan 8.360 nan 0.000 0.402 243 H N 1.488 120.426 119.070 -0.220 0.000 5.009 243 H HA -0.361 4.203 4.556 0.013 0.000 0.059 243 H C 0.841 175.999 175.328 -0.284 0.000 0.567 243 H CA 1.949 57.791 56.048 -0.345 0.000 0.993 243 H CB -1.366 27.993 29.762 -0.671 0.000 0.557 243 H HN 0.775 nan 8.280 nan 0.000 0.791 244 A N 0.277 122.981 122.820 -0.194 0.000 2.783 244 A HA -0.246 4.081 4.320 0.012 0.000 0.292 244 A C 1.756 179.264 177.584 -0.127 0.000 1.495 244 A CA 1.698 53.654 52.037 -0.134 0.000 0.787 244 A CB -1.962 16.995 19.000 -0.073 0.000 1.017 244 A HN 0.663 nan 8.150 nan 0.000 0.516 245 S N -1.520 114.043 115.700 -0.228 0.000 2.383 245 S HA 0.062 4.539 4.470 0.012 0.000 0.227 245 S C 0.728 175.099 174.600 -0.382 0.000 1.026 245 S CA 1.624 59.604 58.200 -0.367 0.000 0.981 245 S CB -0.203 62.669 63.200 -0.546 0.000 0.818 245 S HN 0.737 nan 8.310 nan 0.000 0.472 246 F N 0.917 120.875 119.950 0.013 0.000 2.850 246 F HA 0.481 5.015 4.527 0.011 0.000 0.306 246 F C 0.276 176.079 175.800 0.005 0.000 1.162 246 F CA -1.564 56.440 58.000 0.006 0.000 1.327 246 F CB -0.522 38.480 39.000 0.005 0.000 0.953 246 F HN 0.046 nan 8.300 nan 0.000 0.507 247 I N 2.428 123.071 120.570 0.121 0.000 2.710 247 I HA -0.018 4.159 4.170 0.012 0.000 0.286 247 I C 0.240 176.407 176.117 0.083 0.000 1.181 247 I CA 0.211 61.559 61.300 0.080 0.000 1.430 247 I CB 0.197 38.219 38.000 0.038 0.000 1.367 247 I HN 0.248 nan 8.210 nan 0.000 0.577 248 D N 4.550 124.990 120.400 0.067 0.000 2.621 248 D HA 0.184 4.832 4.640 0.012 0.000 0.255 248 D C 0.335 176.660 176.300 0.041 0.000 1.122 248 D CA -0.460 53.574 54.000 0.057 0.000 1.096 248 D CB 0.477 41.308 40.800 0.052 0.000 1.282 248 D HN 0.365 nan 8.370 nan 0.000 0.619 249 D N -0.220 120.201 120.400 0.036 0.000 2.123 249 D HA -0.151 4.497 4.640 0.012 0.000 0.196 249 D C 1.582 177.895 176.300 0.023 0.000 0.992 249 D CA 1.367 55.383 54.000 0.028 0.000 0.833 249 D CB 0.056 40.872 40.800 0.025 0.000 0.954 249 D HN 0.541 nan 8.370 nan 0.000 0.455 250 E N -0.645 119.569 120.200 0.023 0.000 2.150 250 E HA -0.094 4.264 4.350 0.012 0.000 0.193 250 E C 1.869 178.481 176.600 0.021 0.000 0.985 250 E CA 1.422 57.834 56.400 0.020 0.000 0.814 250 E CB 0.097 29.809 29.700 0.020 0.000 0.752 250 E HN 0.382 nan 8.360 nan 0.000 0.466 251 T N -2.153 112.416 114.554 0.025 0.000 2.990 251 T HA 0.155 4.512 4.350 0.012 0.000 0.250 251 T C 1.862 176.575 174.700 0.022 0.000 1.041 251 T CA -0.270 61.845 62.100 0.026 0.000 1.010 251 T CB -0.114 68.773 68.868 0.031 0.000 1.003 251 T HN -0.033 nan 8.240 nan 0.000 0.499 252 I N 2.351 122.933 120.570 0.021 0.000 2.163 252 I HA -0.184 3.994 4.170 0.012 0.000 0.243 252 I C 2.241 178.365 176.117 0.011 0.000 1.085 252 I CA 1.650 62.959 61.300 0.015 0.000 1.347 252 I CB -0.276 37.732 38.000 0.014 0.000 1.044 252 I HN 0.185 nan 8.210 nan 0.000 0.408 253 D N 0.286 120.693 120.400 0.012 0.000 2.144 253 D HA -0.165 4.483 4.640 0.012 0.000 0.199 253 D C 2.310 178.617 176.300 0.012 0.000 0.984 253 D CA 1.324 55.329 54.000 0.009 0.000 0.834 253 D CB -0.172 40.634 40.800 0.010 0.000 0.955 253 D HN 0.328 nan 8.370 nan 0.000 0.465 254 M N 0.491 120.100 119.600 0.016 0.000 2.108 254 M HA -0.149 4.338 4.480 0.012 0.000 0.261 254 M C 2.284 178.596 176.300 0.019 0.000 1.066 254 M CA 1.459 56.770 55.300 0.018 0.000 1.107 254 M CB -0.146 32.467 32.600 0.022 0.000 1.356 254 M HN -0.027 nan 8.290 nan 0.000 0.406 255 A N 0.235 123.066 122.820 0.018 0.000 1.972 255 A HA -0.118 4.210 4.320 0.012 0.000 0.219 255 A C 2.029 179.622 177.584 0.016 0.000 1.169 255 A CA 1.362 53.410 52.037 0.018 0.000 0.635 255 A CB -0.797 18.212 19.000 0.015 0.000 0.810 255 A HN 0.449 nan 8.150 nan 0.000 0.446 256 I N -0.847 119.729 120.570 0.010 0.000 2.202 256 I HA -0.221 3.956 4.170 0.012 0.000 0.242 256 I C 2.412 178.535 176.117 0.009 0.000 1.091 256 I CA 1.522 62.825 61.300 0.006 0.000 1.368 256 I CB -0.155 37.844 38.000 -0.001 0.000 1.058 256 I HN 0.198 nan 8.210 nan 0.000 0.410 257 K N 0.437 120.843 120.400 0.010 0.000 2.283 257 K HA -0.097 4.231 4.320 0.012 0.000 0.202 257 K C 1.303 177.912 176.600 0.015 0.000 1.048 257 K CA 0.902 57.196 56.287 0.011 0.000 0.948 257 K CB 0.026 32.533 32.500 0.012 0.000 0.742 257 K HN 0.294 nan 8.250 nan 0.000 0.458 258 N N 0.375 119.087 118.700 0.020 0.000 2.254 258 N HA 0.000 4.748 4.740 0.012 0.000 0.190 258 N C -0.467 175.059 175.510 0.028 0.000 1.107 258 N CA 0.212 53.278 53.050 0.026 0.000 0.869 258 N CB 0.431 38.938 38.487 0.034 0.000 0.983 258 N HN 0.063 nan 8.380 nan 0.000 0.487 259 N N 0.779 119.493 118.700 0.023 0.000 2.735 259 N HA -0.132 4.616 4.740 0.012 0.000 0.248 259 N C -0.945 174.584 175.510 0.033 0.000 1.083 259 N CA 0.777 53.842 53.050 0.024 0.000 0.703 259 N CB -1.746 36.753 38.487 0.020 0.000 1.005 259 N HN 0.141 nan 8.380 nan 0.000 0.550 260 T N 0.554 115.128 114.554 0.034 0.000 2.738 260 T HA 0.260 4.618 4.350 0.012 0.000 0.293 260 T C 1.043 175.761 174.700 0.030 0.000 0.913 260 T CA -0.374 61.748 62.100 0.036 0.000 1.103 260 T CB 1.398 70.286 68.868 0.033 0.000 0.880 260 T HN -0.044 nan 8.240 nan 0.000 0.526 261 V N 5.002 124.938 119.914 0.036 0.000 2.740 261 V HA 0.088 4.215 4.120 0.012 0.000 0.303 261 V C 0.237 176.347 176.094 0.026 0.000 1.054 261 V CA -0.470 61.852 62.300 0.037 0.000 1.106 261 V CB 0.566 32.419 31.823 0.050 0.000 0.957 261 V HN 0.557 nan 8.190 nan 0.000 0.486 262 L N 4.235 125.474 121.223 0.027 0.000 2.282 262 L HA 0.399 4.746 4.340 0.012 0.000 0.288 262 L C 0.350 177.238 176.870 0.029 0.000 1.033 262 L CA 0.451 55.300 54.840 0.016 0.000 0.807 262 L CB 1.298 43.369 42.059 0.019 0.000 1.209 262 L HN 0.649 nan 8.230 nan 0.000 0.423 263 S N 5.488 121.183 115.700 -0.008 0.000 2.505 263 S HA 0.568 5.045 4.470 0.012 0.000 0.280 263 S C -0.357 174.189 174.600 -0.090 0.000 1.197 263 S CA -0.582 57.609 58.200 -0.016 0.000 1.138 263 S CB -0.221 62.979 63.200 -0.000 0.000 1.010 263 S HN 0.491 nan 8.310 nan 0.000 0.480 264 M N 4.219 123.799 119.600 -0.032 0.000 2.066 264 M HA 0.310 4.798 4.480 0.012 0.000 0.340 264 M C -0.849 175.355 176.300 -0.160 0.000 1.053 264 M CA -0.796 54.474 55.300 -0.050 0.000 0.983 264 M CB 1.255 33.939 32.600 0.140 0.000 1.520 264 M HN 0.438 nan 8.290 nan 0.000 0.428 265 D N 4.834 125.113 120.400 -0.202 0.000 2.522 265 D HA 0.173 4.820 4.640 0.012 0.000 0.218 265 D C 0.866 176.996 176.300 -0.284 0.000 1.149 265 D CA -0.398 53.451 54.000 -0.252 0.000 0.981 265 D CB 0.025 40.692 40.800 -0.221 0.000 1.041 265 D HN 0.766 nan 8.370 nan 0.000 0.518 266 I N -2.693 117.650 120.570 -0.378 0.000 3.603 266 I HA 0.126 4.304 4.170 0.012 0.000 0.297 266 I C 1.499 177.338 176.117 -0.463 0.000 1.269 266 I CA -0.387 60.651 61.300 -0.436 0.000 1.361 266 I CB -0.257 37.366 38.000 -0.628 0.000 1.063 266 I HN 0.037 nan 8.210 nan 0.000 0.448 267 F N 2.158 121.678 119.950 -0.717 0.000 2.084 267 F HA -0.071 4.462 4.527 0.011 0.000 0.296 267 F C 2.206 177.611 175.800 -0.659 0.000 1.111 267 F CA 1.742 59.090 58.000 -1.087 0.000 1.224 267 F CB -0.662 37.776 39.000 -0.937 0.000 0.991 267 F HN -0.062 nan 8.300 nan 0.000 0.471 268 V N -0.379 119.072 119.914 -0.771 0.000 2.809 268 V HA -0.167 3.960 4.120 0.012 0.000 0.256 268 V C 2.539 178.335 176.094 -0.497 0.000 1.080 268 V CA 1.912 63.721 62.300 -0.818 0.000 1.102 268 V CB -0.707 30.944 31.823 -0.287 0.000 0.705 268 V HN 0.589 nan 8.190 nan 0.000 0.475 269 S N 0.095 115.566 115.700 -0.382 0.000 2.387 269 S HA -0.241 4.237 4.470 0.012 0.000 0.230 269 S C 1.633 176.103 174.600 -0.217 0.000 1.035 269 S CA 2.163 60.213 58.200 -0.250 0.000 1.014 269 S CB -0.441 62.633 63.200 -0.210 0.000 0.836 269 S HN 0.775 nan 8.310 nan 0.000 0.466 270 D N -0.736 119.504 120.400 -0.267 0.000 2.224 270 D HA -0.018 4.630 4.640 0.012 0.000 0.205 270 D C 1.430 177.641 176.300 -0.148 0.000 0.965 270 D CA 0.765 54.683 54.000 -0.135 0.000 0.852 270 D CB -0.340 40.477 40.800 0.029 0.000 0.947 270 D HN 0.640 nan 8.370 nan 0.000 0.494 271 Y N 0.877 120.907 120.300 -0.449 0.000 2.220 271 Y HA -0.077 4.480 4.550 0.013 0.000 0.291 271 Y C 2.012 177.800 175.900 -0.188 0.000 1.129 271 Y CA 1.236 59.151 58.100 -0.308 0.000 1.161 271 Y CB -0.154 38.053 38.460 -0.423 0.000 0.997 271 Y HN -0.127 nan 8.280 nan 0.000 0.522 272 I N -0.126 120.376 120.570 -0.113 0.000 2.163 272 I HA -0.308 3.870 4.170 0.012 0.000 0.240 272 I C 2.125 178.136 176.117 -0.177 0.000 1.081 272 I CA 1.390 62.611 61.300 -0.132 0.000 1.353 272 I CB -0.392 37.564 38.000 -0.073 0.000 1.054 272 I HN 0.197 nan 8.210 nan 0.000 0.407 273 L N 0.070 121.207 121.223 -0.143 0.000 2.376 273 L HA -0.015 4.333 4.340 0.012 0.000 0.219 273 L C 2.141 178.942 176.870 -0.115 0.000 1.133 273 L CA 0.814 55.586 54.840 -0.113 0.000 0.816 273 L CB -0.828 41.181 42.059 -0.083 0.000 0.933 273 L HN 0.323 nan 8.230 nan 0.000 0.449 274 G N -1.018 107.695 108.800 -0.145 0.000 2.549 274 G HA2 -0.098 3.869 3.960 0.012 0.000 0.219 274 G HA3 -0.098 3.869 3.960 0.012 0.000 0.219 274 G C 1.181 175.960 174.900 -0.201 0.000 1.677 274 G CA -0.112 44.909 45.100 -0.132 0.000 0.929 274 G HN 0.072 nan 8.290 nan 0.000 0.549 275 E N 0.841 120.855 120.200 -0.310 0.000 2.274 275 E HA -0.029 4.328 4.350 0.012 0.000 0.194 275 E C 2.434 178.750 176.600 -0.473 0.000 0.996 275 E CA 0.786 56.971 56.400 -0.359 0.000 0.840 275 E CB -0.202 29.287 29.700 -0.353 0.000 0.772 275 E HN 0.341 nan 8.360 nan 0.000 0.491 276 G N 0.298 108.727 108.800 -0.617 0.000 2.623 276 G HA2 -0.051 3.916 3.960 0.012 0.000 0.214 276 G HA3 -0.051 3.916 3.960 0.012 0.000 0.214 276 G C 1.585 176.347 174.900 -0.230 0.000 1.138 276 G CA 0.567 45.376 45.100 -0.484 0.000 0.794 276 G HN 0.304 nan 8.290 nan 0.000 0.535 277 A N 1.729 124.433 122.820 -0.192 0.000 1.933 277 A HA -0.037 4.290 4.320 0.012 0.000 0.218 277 A C 2.236 179.763 177.584 -0.096 0.000 1.175 277 A CA 1.949 53.912 52.037 -0.123 0.000 0.628 277 A CB -0.215 18.723 19.000 -0.104 0.000 0.814 277 A HN 0.480 nan 8.150 nan 0.000 0.444 278 K N -1.230 119.111 120.400 -0.099 0.000 2.361 278 K HA 0.412 4.739 4.320 0.012 0.000 0.194 278 K C 1.607 178.167 176.600 -0.066 0.000 1.032 278 K CA 0.845 57.090 56.287 -0.071 0.000 1.048 278 K CB -0.071 32.394 32.500 -0.058 0.000 0.842 278 K HN 0.216 nan 8.250 nan 0.000 0.526 279 A N 1.409 124.176 122.820 -0.088 0.000 2.119 279 A HA 0.234 4.562 4.320 0.012 0.000 0.216 279 A C 1.643 179.200 177.584 -0.044 0.000 1.152 279 A CA 1.130 53.130 52.037 -0.062 0.000 0.708 279 A CB -0.217 18.736 19.000 -0.077 0.000 0.805 279 A HN 0.590 nan 8.150 nan 0.000 0.460 280 G N -1.612 107.156 108.800 -0.054 0.000 3.578 280 G HA2 0.029 3.997 3.960 0.012 0.000 0.220 280 G HA3 0.029 3.997 3.960 0.012 0.000 0.220 280 G C 0.047 174.916 174.900 -0.052 0.000 0.933 280 G CA -0.215 44.856 45.100 -0.047 0.000 0.847 280 G HN 0.235 nan 8.290 nan 0.000 0.612 281 I N 2.576 123.110 120.570 -0.059 0.000 2.471 281 I HA 0.296 4.474 4.170 0.012 0.000 0.286 281 I C 1.118 177.198 176.117 -0.060 0.000 1.079 281 I CA -0.513 60.752 61.300 -0.060 0.000 1.398 281 I CB 0.745 38.706 38.000 -0.066 0.000 1.403 281 I HN 0.021 nan 8.210 nan 0.000 0.530 282 R N 4.251 124.717 120.500 -0.057 0.000 2.738 282 R HA -0.012 4.335 4.340 0.012 0.000 0.268 282 R C 1.365 177.632 176.300 -0.055 0.000 1.062 282 R CA -0.216 55.852 56.100 -0.054 0.000 1.158 282 R CB 0.570 30.838 30.300 -0.054 0.000 1.046 282 R HN 0.634 nan 8.270 nan 0.000 0.493 283 E N 1.759 121.929 120.200 -0.049 0.000 2.152 283 E HA -0.233 4.125 4.350 0.012 0.000 0.192 283 E C 1.283 177.854 176.600 -0.048 0.000 0.983 283 E CA 1.083 57.455 56.400 -0.047 0.000 0.818 283 E CB 0.226 29.901 29.700 -0.041 0.000 0.758 283 E HN 0.575 nan 8.360 nan 0.000 0.467 284 E N 0.030 120.202 120.200 -0.047 0.000 2.110 284 E HA -0.124 4.233 4.350 0.012 0.000 0.193 284 E C 1.947 178.515 176.600 -0.054 0.000 0.988 284 E CA 1.087 57.459 56.400 -0.047 0.000 0.804 284 E CB 0.129 29.803 29.700 -0.043 0.000 0.745 284 E HN 0.127 nan 8.360 nan 0.000 0.458 285 S N 0.676 116.341 115.700 -0.058 0.000 2.387 285 S HA -0.065 4.413 4.470 0.012 0.000 0.226 285 S C 1.981 176.534 174.600 -0.079 0.000 1.026 285 S CA 0.569 58.728 58.200 -0.068 0.000 0.972 285 S CB -0.088 63.074 63.200 -0.063 0.000 0.814 285 S HN 0.254 nan 8.310 nan 0.000 0.477 286 L N 1.698 122.878 121.223 -0.071 0.000 2.109 286 L HA -0.055 4.293 4.340 0.012 0.000 0.207 286 L C 2.282 179.111 176.870 -0.069 0.000 1.086 286 L CA 0.761 55.557 54.840 -0.073 0.000 0.760 286 L CB -0.541 41.478 42.059 -0.068 0.000 0.910 286 L HN 0.293 nan 8.230 nan 0.000 0.437 287 N N 0.372 119.036 118.700 -0.060 0.000 2.166 287 N HA -0.163 4.584 4.740 0.012 0.000 0.186 287 N C 1.698 177.173 175.510 -0.058 0.000 1.019 287 N CA 1.211 54.230 53.050 -0.052 0.000 0.856 287 N CB 0.036 38.497 38.487 -0.043 0.000 0.993 287 N HN 0.391 nan 8.380 nan 0.000 0.426 288 K N 0.498 120.852 120.400 -0.076 0.000 2.296 288 K HA -0.054 4.274 4.320 0.012 0.000 0.200 288 K C 1.571 178.090 176.600 -0.135 0.000 1.048 288 K CA 0.431 56.659 56.287 -0.098 0.000 0.966 288 K CB 0.171 32.600 32.500 -0.119 0.000 0.754 288 K HN -0.010 nan 8.250 nan 0.000 0.466 289 E N 1.434 121.556 120.200 -0.130 0.000 2.152 289 E HA -0.075 4.283 4.350 0.012 0.000 0.192 289 E C 1.661 178.198 176.600 -0.105 0.000 0.983 289 E CA 1.140 57.455 56.400 -0.143 0.000 0.818 289 E CB 0.157 29.779 29.700 -0.129 0.000 0.758 289 E HN 0.109 nan 8.360 nan 0.000 0.467 290 R N -0.467 119.989 120.500 -0.073 0.000 2.096 290 R HA -0.105 4.242 4.340 0.012 0.000 0.235 290 R C 2.076 178.365 176.300 -0.019 0.000 1.127 290 R CA 1.067 57.141 56.100 -0.044 0.000 0.968 290 R CB -0.308 29.971 30.300 -0.035 0.000 0.861 290 R HN 0.177 nan 8.270 nan 0.000 0.440 291 L N -0.325 120.892 121.223 -0.010 0.000 2.083 291 L HA -0.134 4.214 4.340 0.012 0.000 0.209 291 L C 2.057 179.014 176.870 0.145 0.000 1.083 291 L CA 1.450 56.327 54.840 0.063 0.000 0.752 291 L CB -0.130 41.969 42.059 0.066 0.000 0.899 291 L HN -0.024 nan 8.230 nan 0.000 0.433 292 V N -1.927 117.978 119.914 -0.016 0.000 3.048 292 V HA 0.155 4.283 4.120 0.012 0.000 0.241 292 V C 2.252 178.231 176.094 -0.192 0.000 1.129 292 V CA 1.020 63.208 62.300 -0.187 0.000 1.128 292 V CB -0.057 31.520 31.823 -0.410 0.000 0.849 292 V HN 0.441 nan 8.190 nan 0.000 0.475 293 G N 0.348 109.058 108.800 -0.149 0.000 2.453 293 G HA2 -0.339 3.628 3.960 0.012 0.000 0.215 293 G HA3 -0.339 3.628 3.960 0.012 0.000 0.215 293 G C 1.526 176.329 174.900 -0.163 0.000 1.201 293 G CA 1.454 46.456 45.100 -0.163 0.000 0.784 293 G HN 0.449 nan 8.290 nan 0.000 0.545 294 K N 0.346 120.688 120.400 -0.096 0.000 2.032 294 K HA -0.095 4.232 4.320 0.012 0.000 0.209 294 K C 2.376 178.902 176.600 -0.122 0.000 1.048 294 K CA 1.739 57.977 56.287 -0.082 0.000 0.927 294 K CB -0.179 32.325 32.500 0.005 0.000 0.712 294 K HN 0.206 nan 8.250 nan 0.000 0.441 295 K N 0.527 120.898 120.400 -0.048 0.000 2.288 295 K HA -0.087 4.240 4.320 0.012 0.000 0.201 295 K C 2.094 178.648 176.600 -0.078 0.000 1.048 295 K CA 1.147 57.441 56.287 0.013 0.000 0.956 295 K CB 0.003 32.630 32.500 0.211 0.000 0.746 295 K HN 0.302 nan 8.250 nan 0.000 0.461 296 Q N 0.510 120.197 119.800 -0.189 0.000 2.046 296 Q HA -0.184 4.163 4.340 0.012 0.000 0.200 296 Q C 1.838 177.705 176.000 -0.221 0.000 0.975 296 Q CA 1.531 57.207 55.803 -0.212 0.000 0.836 296 Q CB -0.041 28.552 28.738 -0.242 0.000 0.896 296 Q HN 0.298 nan 8.270 nan 0.000 0.428 297 R N 0.001 120.229 120.500 -0.453 0.000 2.148 297 R HA -0.068 4.279 4.340 0.012 0.000 0.223 297 R C 1.596 177.512 176.300 -0.640 0.000 1.088 297 R CA 1.210 56.852 56.100 -0.763 0.000 0.985 297 R CB -0.483 28.863 30.300 -1.588 0.000 0.880 297 R HN 0.344 nan 8.270 nan 0.000 0.451 298 E N 1.122 121.041 120.200 -0.469 0.000 2.070 298 E HA -0.168 4.189 4.350 0.012 0.000 0.197 298 E C 1.427 178.082 176.600 0.092 0.000 1.004 298 E CA 1.648 58.040 56.400 -0.014 0.000 0.805 298 E CB -0.009 29.718 29.700 0.045 0.000 0.744 298 E HN 0.398 nan 8.360 nan 0.000 0.451 299 N N -0.352 118.376 118.700 0.046 0.000 2.416 299 N HA -0.076 4.672 4.740 0.012 0.000 0.177 299 N C 1.377 176.951 175.510 0.106 0.000 1.036 299 N CA 0.359 53.455 53.050 0.078 0.000 0.901 299 N CB -0.217 38.305 38.487 0.059 0.000 0.976 299 N HN 0.142 nan 8.380 nan 0.000 0.444 300 F N 1.356 121.279 119.950 -0.046 0.000 2.102 300 F HA -0.083 4.453 4.527 0.015 0.000 0.298 300 F C 2.308 178.166 175.800 0.097 0.000 1.105 300 F CA 1.226 59.222 58.000 -0.007 0.000 1.239 300 F CB -0.135 38.815 39.000 -0.084 0.000 0.991 300 F HN -0.063 nan 8.300 nan 0.000 0.474 301 M N 0.310 120.088 119.600 0.298 0.000 2.117 301 M HA -0.246 4.241 4.480 0.012 0.000 0.262 301 M C 1.975 178.357 176.300 0.137 0.000 1.065 301 M CA 2.098 57.563 55.300 0.275 0.000 1.114 301 M CB -0.467 32.427 32.600 0.491 0.000 1.361 301 M HN 0.280 nan 8.290 nan 0.000 0.408 302 N N 0.414 119.184 118.700 0.118 0.000 2.188 302 N HA -0.047 4.701 4.740 0.012 0.000 0.184 302 N C 1.489 177.018 175.510 0.031 0.000 1.018 302 N CA 1.785 54.881 53.050 0.076 0.000 0.858 302 N CB -0.137 38.397 38.487 0.078 0.000 0.989 302 N HN 0.407 nan 8.380 nan 0.000 0.426 303 A N -0.867 121.954 122.820 0.002 0.000 1.897 303 A HA -0.110 4.217 4.320 0.012 0.000 0.215 303 A C 2.116 179.676 177.584 -0.040 0.000 1.181 303 A CA 1.521 53.544 52.037 -0.024 0.000 0.620 303 A CB -1.045 17.934 19.000 -0.036 0.000 0.821 303 A HN 0.528 nan 8.150 nan 0.000 0.443 304 H N -0.371 118.577 119.070 -0.204 0.000 2.387 304 H HA -0.052 4.512 4.556 0.013 0.000 0.299 304 H C 2.220 177.497 175.328 -0.085 0.000 1.090 304 H CA 1.934 57.868 56.048 -0.189 0.000 1.332 304 H CB -0.104 29.474 29.762 -0.306 0.000 1.386 304 H HN 0.394 nan 8.280 nan 0.000 0.516 305 R N 0.250 120.735 120.500 -0.025 0.000 2.081 305 R HA -0.064 4.283 4.340 0.012 0.000 0.235 305 R C 1.989 178.251 176.300 -0.063 0.000 1.131 305 R CA 1.530 57.608 56.100 -0.037 0.000 0.960 305 R CB 0.043 30.358 30.300 0.026 0.000 0.856 305 R HN 0.340 nan 8.270 nan 0.000 0.436 306 R N -1.592 118.880 120.500 -0.047 0.000 2.246 306 R HA 0.062 4.410 4.340 0.012 0.000 0.199 306 R C 0.823 177.090 176.300 -0.056 0.000 0.984 306 R CA 0.700 56.778 56.100 -0.037 0.000 1.015 306 R CB 0.639 30.931 30.300 -0.014 0.000 0.930 306 R HN 0.486 nan 8.270 nan 0.000 0.475 307 G N -0.013 108.733 108.800 -0.091 0.000 2.151 307 G HA2 -0.165 3.803 3.960 0.012 0.000 0.140 307 G HA3 -0.165 3.803 3.960 0.012 0.000 0.140 307 G C -0.055 174.802 174.900 -0.072 0.000 1.020 307 G CA -0.220 44.817 45.100 -0.106 0.000 0.688 307 G HN 0.421 nan 8.290 nan 0.000 0.500 308 A N -0.012 122.776 122.820 -0.054 0.000 2.340 308 A HA 0.768 5.095 4.320 0.012 0.000 0.268 308 A C 0.501 178.084 177.584 -0.000 0.000 1.100 308 A CA -0.289 51.736 52.037 -0.020 0.000 0.803 308 A CB 0.370 19.363 19.000 -0.012 0.000 1.043 308 A HN 0.771 nan 8.150 nan 0.000 0.488 309 I N 1.902 122.481 120.570 0.015 0.000 2.452 309 I HA 0.184 4.362 4.170 0.012 0.000 0.287 309 I C -0.319 175.828 176.117 0.050 0.000 1.079 309 I CA 0.808 62.130 61.300 0.037 0.000 1.387 309 I CB 0.221 38.241 38.000 0.033 0.000 1.404 309 I HN 0.385 nan 8.210 nan 0.000 0.522 310 I N 5.996 126.613 120.570 0.077 0.000 2.436 310 I HA 0.370 4.547 4.170 0.012 0.000 0.289 310 I C 0.146 176.341 176.117 0.131 0.000 1.010 310 I CA -0.413 60.942 61.300 0.092 0.000 1.098 310 I CB 2.076 40.111 38.000 0.059 0.000 1.266 310 I HN 0.573 nan 8.210 nan 0.000 0.434 311 T N 1.607 116.238 114.554 0.128 0.000 2.950 311 T HA 0.469 4.827 4.350 0.012 0.000 0.288 311 T C -0.452 174.364 174.700 0.192 0.000 1.035 311 T CA -0.608 61.582 62.100 0.150 0.000 1.028 311 T CB 1.567 70.494 68.868 0.098 0.000 1.109 311 T HN 0.247 nan 8.240 nan 0.000 0.514 312 F N 2.023 122.011 119.950 0.064 0.000 2.541 312 F HA 0.517 5.050 4.527 0.011 0.000 0.347 312 F C 0.686 176.526 175.800 0.066 0.000 1.242 312 F CA -0.144 57.880 58.000 0.039 0.000 1.123 312 F CB -0.601 38.419 39.000 0.034 0.000 1.354 312 F HN 0.883 nan 8.300 nan 0.000 0.621 313 G N 2.474 111.170 108.800 -0.173 0.000 2.513 313 G HA2 0.426 4.394 3.960 0.012 0.000 0.317 313 G HA3 0.426 4.394 3.960 0.012 0.000 0.317 313 G C 0.246 174.949 174.900 -0.328 0.000 1.277 313 G CA -0.139 44.876 45.100 -0.140 0.000 0.955 313 G HN 0.532 nan 8.290 nan 0.000 0.484 314 T N -1.770 112.647 114.554 -0.228 0.000 2.955 314 T HA 0.158 4.515 4.350 0.012 0.000 0.251 314 T C 0.703 175.404 174.700 0.002 0.000 1.002 314 T CA 0.756 62.772 62.100 -0.141 0.000 0.970 314 T CB 0.178 69.078 68.868 0.053 0.000 1.091 314 T HN 0.486 nan 8.240 nan 0.000 0.495 315 D N 1.980 122.309 120.400 -0.118 0.000 2.689 315 D HA -0.133 4.515 4.640 0.012 0.000 0.237 315 D C 0.271 176.406 176.300 -0.274 0.000 1.148 315 D CA 0.755 54.712 54.000 -0.072 0.000 0.656 315 D CB -1.406 39.322 40.800 -0.121 0.000 1.050 315 D HN 0.897 nan 8.370 nan 0.000 0.426 316 A N -0.448 122.085 122.820 -0.478 0.000 2.511 316 A HA 0.503 4.830 4.320 0.012 0.000 0.242 316 A C 1.787 178.908 177.584 -0.772 0.000 1.069 316 A CA 1.403 52.747 52.037 -1.155 0.000 0.763 316 A CB 0.502 19.066 19.000 -0.728 0.000 1.001 316 A HN 1.192 nan 8.150 nan 0.000 0.498 317 G N 1.125 109.222 108.800 -1.171 0.000 2.436 317 G HA2 -0.233 3.735 3.960 0.012 0.000 0.204 317 G HA3 -0.233 3.735 3.960 0.012 0.000 0.204 317 G C 0.969 175.590 174.900 -0.464 0.000 1.026 317 G CA 0.334 45.077 45.100 -0.596 0.000 0.658 317 G HN 0.609 nan 8.290 nan 0.000 0.499 318 I N 1.495 121.775 120.570 -0.485 0.000 2.130 318 I HA 0.178 4.355 4.170 0.012 0.000 0.234 318 I C 1.874 177.670 176.117 -0.536 0.000 1.067 318 I CA 1.292 62.388 61.300 -0.341 0.000 1.339 318 I CB -0.515 37.370 38.000 -0.191 0.000 1.073 318 I HN 0.357 nan 8.210 nan 0.000 0.405 319 F N 0.959 120.416 119.950 -0.822 0.000 2.399 319 F HA 0.324 4.858 4.527 0.011 0.000 0.313 319 F C 0.071 175.532 175.800 -0.564 0.000 1.202 319 F CA -1.373 55.962 58.000 -1.109 0.000 1.192 319 F CB -0.212 38.222 39.000 -0.944 0.000 1.256 319 F HN -0.078 nan 8.300 nan 0.000 0.558 320 D N 0.860 121.179 120.400 -0.134 0.000 2.425 320 D HA 0.012 4.659 4.640 0.012 0.000 0.247 320 D C 0.222 176.475 176.300 -0.079 0.000 1.147 320 D CA 0.255 54.203 54.000 -0.086 0.000 0.879 320 D CB 0.051 40.904 40.800 0.088 0.000 1.179 320 D HN 0.486 nan 8.370 nan 0.000 0.456 321 H N 0.924 119.956 119.070 -0.062 0.000 2.964 321 H HA 0.244 4.807 4.556 0.012 0.000 0.328 321 H C 1.577 176.947 175.328 0.069 0.000 1.030 321 H CA 1.122 57.148 56.048 -0.035 0.000 1.445 321 H CB 0.988 30.723 29.762 -0.045 0.000 1.449 321 H HN 0.753 nan 8.280 nan 0.000 0.581 322 G N 3.560 112.482 108.800 0.203 0.000 2.376 322 G HA2 -0.244 3.724 3.960 0.012 0.000 0.208 322 G HA3 -0.244 3.724 3.960 0.012 0.000 0.208 322 G C 0.640 175.665 174.900 0.209 0.000 1.032 322 G CA 0.077 45.295 45.100 0.197 0.000 0.641 322 G HN 0.552 nan 8.290 nan 0.000 0.503 323 D N 1.516 122.057 120.400 0.235 0.000 2.325 323 D HA 0.156 4.804 4.640 0.012 0.000 0.234 323 D C 1.761 178.117 176.300 0.093 0.000 1.122 323 D CA 0.160 54.256 54.000 0.161 0.000 0.850 323 D CB -0.200 40.688 40.800 0.146 0.000 0.921 323 D HN 0.463 nan 8.370 nan 0.000 0.513 324 N N 1.297 120.141 118.700 0.240 0.000 2.149 324 N HA -0.152 4.595 4.740 0.012 0.000 0.188 324 N C 1.752 177.382 175.510 0.200 0.000 1.019 324 N CA 1.191 54.340 53.050 0.165 0.000 0.857 324 N CB -0.217 38.083 38.487 -0.311 0.000 0.997 324 N HN 0.166 nan 8.380 nan 0.000 0.426 325 A N 0.903 123.947 122.820 0.374 0.000 2.119 325 A HA -0.044 4.283 4.320 0.012 0.000 0.217 325 A C 1.827 179.603 177.584 0.320 0.000 1.153 325 A CA 0.783 53.167 52.037 0.579 0.000 0.692 325 A CB -0.307 19.043 19.000 0.583 0.000 0.799 325 A HN 0.185 nan 8.150 nan 0.000 0.458 326 K N -0.473 119.885 120.400 -0.071 0.000 2.286 326 K HA -0.238 4.089 4.320 0.012 0.000 0.203 326 K C 2.038 178.497 176.600 -0.235 0.000 1.045 326 K CA 1.569 57.667 56.287 -0.316 0.000 0.935 326 K CB -0.092 31.871 32.500 -0.896 0.000 0.737 326 K HN 0.701 nan 8.250 nan 0.000 0.460 327 Q N -0.290 119.384 119.800 -0.211 0.000 2.378 327 Q HA -0.075 4.273 4.340 0.012 0.000 0.205 327 Q C 1.372 177.495 176.000 0.204 0.000 0.954 327 Q CA 0.610 56.368 55.803 -0.075 0.000 0.901 327 Q CB 0.105 28.630 28.738 -0.354 0.000 0.981 327 Q HN 0.184 nan 8.270 nan 0.000 0.483 328 F N 0.356 120.521 119.950 0.359 0.000 2.095 328 F HA -0.221 4.313 4.527 0.012 0.000 0.298 328 F C 2.376 178.284 175.800 0.179 0.000 1.104 328 F CA 1.346 59.504 58.000 0.262 0.000 1.232 328 F CB -0.788 38.280 39.000 0.113 0.000 0.987 328 F HN 0.180 nan 8.300 nan 0.000 0.475 329 A N -1.074 121.935 122.820 0.315 0.000 1.940 329 A HA -0.233 4.094 4.320 0.012 0.000 0.219 329 A C 2.027 179.673 177.584 0.105 0.000 1.176 329 A CA 1.587 53.711 52.037 0.145 0.000 0.631 329 A CB -1.395 17.628 19.000 0.038 0.000 0.814 329 A HN 0.467 nan 8.150 nan 0.000 0.446 330 Y N -1.493 118.873 120.300 0.110 0.000 2.293 330 Y HA -0.112 4.445 4.550 0.012 0.000 0.291 330 Y C 2.518 178.505 175.900 0.144 0.000 1.137 330 Y CA 1.633 59.816 58.100 0.140 0.000 1.202 330 Y CB -0.300 38.205 38.460 0.074 0.000 0.990 330 Y HN 0.269 nan 8.280 nan 0.000 0.537 331 M N -0.537 119.222 119.600 0.265 0.000 2.175 331 M HA -0.160 4.327 4.480 0.012 0.000 0.264 331 M C 2.238 178.728 176.300 0.317 0.000 1.063 331 M CA 1.484 56.936 55.300 0.252 0.000 1.119 331 M CB -0.175 32.613 32.600 0.313 0.000 1.377 331 M HN 0.259 nan 8.290 nan 0.000 0.415 332 V N -2.988 117.068 119.914 0.236 0.000 2.719 332 V HA -0.093 4.035 4.120 0.012 0.000 0.252 332 V C 1.800 177.957 176.094 0.105 0.000 1.065 332 V CA 1.609 64.007 62.300 0.163 0.000 1.086 332 V CB -0.824 31.071 31.823 0.119 0.000 0.700 332 V HN 0.505 nan 8.190 nan 0.000 0.467 333 E N -0.543 119.702 120.200 0.075 0.000 2.204 333 E HA -0.162 4.196 4.350 0.012 0.000 0.194 333 E C 1.158 177.639 176.600 -0.198 0.000 0.989 333 E CA 1.449 57.793 56.400 -0.095 0.000 0.824 333 E CB -0.040 29.566 29.700 -0.157 0.000 0.756 333 E HN 0.865 nan 8.360 nan 0.000 0.477 334 W N -0.751 120.633 121.300 0.140 0.000 2.926 334 W HA 0.311 4.978 4.660 0.012 0.000 0.419 334 W C 0.886 177.601 176.519 0.328 0.000 0.993 334 W CA 0.324 57.809 57.345 0.232 0.000 2.025 334 W CB 1.341 30.934 29.460 0.223 0.000 1.152 334 W HN 0.181 nan 8.180 nan 0.000 0.659 335 G N -0.686 108.316 108.800 0.337 0.000 2.551 335 G HA2 -0.185 3.783 3.960 0.012 0.000 0.186 335 G HA3 -0.185 3.783 3.960 0.012 0.000 0.186 335 G C 0.290 175.279 174.900 0.148 0.000 1.002 335 G CA -0.752 44.481 45.100 0.221 0.000 0.723 335 G HN 0.000 nan 8.290 nan 0.000 0.481 336 M N 2.797 122.431 119.600 0.056 0.000 2.242 336 M HA 0.381 4.869 4.480 0.012 0.000 0.344 336 M C 1.372 177.739 176.300 0.112 0.000 1.140 336 M CA 0.356 55.648 55.300 -0.013 0.000 1.160 336 M CB 0.894 33.474 32.600 -0.033 0.000 1.491 336 M HN 0.409 nan 8.290 nan 0.000 0.459 337 T N -0.158 114.477 114.554 0.135 0.000 2.898 337 T HA 0.192 4.549 4.350 0.012 0.000 0.301 337 T C -2.069 172.689 174.700 0.097 0.000 1.049 337 T CA -1.515 60.646 62.100 0.101 0.000 1.095 337 T CB 0.659 69.580 68.868 0.089 0.000 0.976 337 T HN 0.398 nan 8.240 nan 0.000 0.539 338 P HA -0.127 nan 4.420 nan 0.000 0.216 338 P C 1.672 179.001 177.300 0.048 0.000 1.154 338 P CA 0.526 63.661 63.100 0.058 0.000 0.865 338 P CB -0.071 31.641 31.700 0.019 0.000 0.789 339 L N 0.285 121.533 121.223 0.040 0.000 2.012 339 L HA -0.200 4.148 4.340 0.012 0.000 0.210 339 L C 2.053 178.966 176.870 0.071 0.000 1.073 339 L CA 1.977 56.839 54.840 0.036 0.000 0.748 339 L CB -1.275 40.801 42.059 0.030 0.000 0.891 339 L HN -0.041 nan 8.230 nan 0.000 0.431 340 E N -0.714 119.549 120.200 0.104 0.000 2.204 340 E HA -0.185 4.172 4.350 0.012 0.000 0.195 340 E C 2.112 178.811 176.600 0.164 0.000 0.990 340 E CA 0.931 57.416 56.400 0.142 0.000 0.821 340 E CB -0.265 29.552 29.700 0.196 0.000 0.750 340 E HN 0.672 nan 8.360 nan 0.000 0.477 341 A N 0.752 123.684 122.820 0.186 0.000 1.968 341 A HA -0.101 4.227 4.320 0.012 0.000 0.217 341 A C 2.074 179.859 177.584 0.335 0.000 1.169 341 A CA 0.835 53.050 52.037 0.298 0.000 0.638 341 A CB -0.294 18.931 19.000 0.375 0.000 0.812 341 A HN 0.125 nan 8.150 nan 0.000 0.446 342 I N -0.926 119.745 120.570 0.168 0.000 2.480 342 I HA -0.205 3.973 4.170 0.012 0.000 0.251 342 I C 2.559 178.719 176.117 0.071 0.000 1.124 342 I CA 0.840 62.178 61.300 0.065 0.000 1.444 342 I CB -0.430 37.515 38.000 -0.092 0.000 1.098 342 I HN 0.326 nan 8.210 nan 0.000 0.428 343 Q N 1.014 120.861 119.800 0.077 0.000 2.152 343 Q HA -0.222 4.126 4.340 0.012 0.000 0.206 343 Q C 2.340 178.394 176.000 0.089 0.000 0.985 343 Q CA 1.836 57.683 55.803 0.072 0.000 0.863 343 Q CB -0.311 28.473 28.738 0.077 0.000 0.904 343 Q HN 0.612 nan 8.270 nan 0.000 0.422 344 A N 0.042 122.947 122.820 0.142 0.000 2.168 344 A HA -0.038 4.289 4.320 0.012 0.000 0.215 344 A C 1.565 179.253 177.584 0.172 0.000 1.152 344 A CA 1.034 53.173 52.037 0.169 0.000 0.716 344 A CB 0.225 19.371 19.000 0.244 0.000 0.794 344 A HN 0.245 nan 8.150 nan 0.000 0.465 345 S N -1.285 114.490 115.700 0.126 0.000 2.650 345 S HA 0.155 4.632 4.470 0.012 0.000 0.240 345 S C 0.994 175.606 174.600 0.021 0.000 1.007 345 S CA 0.368 58.619 58.200 0.086 0.000 0.984 345 S CB 0.186 63.361 63.200 -0.041 0.000 0.910 345 S HN 0.762 nan 8.310 nan 0.000 0.509 346 T N 0.353 114.912 114.554 0.007 0.000 3.431 346 T HA 0.256 4.613 4.350 0.012 0.000 0.207 346 T C 1.698 176.393 174.700 -0.009 0.000 0.979 346 T CA 0.234 62.331 62.100 -0.005 0.000 1.141 346 T CB -0.955 67.913 68.868 0.001 0.000 1.278 346 T HN 0.242 nan 8.240 nan 0.000 0.334 347 I N -0.033 120.545 120.570 0.014 0.000 2.761 347 I HA 0.413 4.590 4.170 0.012 0.000 0.261 347 I C 2.314 178.432 176.117 0.002 0.000 1.198 347 I CA 0.943 62.258 61.300 0.026 0.000 1.482 347 I CB -0.280 37.744 38.000 0.041 0.000 1.100 347 I HN 0.064 nan 8.210 nan 0.000 0.445 348 K N 1.341 121.736 120.400 -0.008 0.000 2.166 348 K HA 0.028 4.356 4.320 0.012 0.000 0.201 348 K C 2.123 178.673 176.600 -0.082 0.000 1.052 348 K CA 1.614 57.895 56.287 -0.009 0.000 0.969 348 K CB -0.262 32.260 32.500 0.037 0.000 0.761 348 K HN 0.533 nan 8.250 nan 0.000 0.459 349 T N -1.305 113.140 114.554 -0.182 0.000 2.821 349 T HA -0.034 4.324 4.350 0.012 0.000 0.267 349 T C 2.038 176.340 174.700 -0.663 0.000 1.046 349 T CA 0.987 62.777 62.100 -0.517 0.000 1.139 349 T CB -0.421 68.028 68.868 -0.698 0.000 0.871 349 T HN 0.099 nan 8.240 nan 0.000 0.454 350 A N 1.962 124.580 122.820 -0.337 0.000 1.902 350 A HA -0.077 4.250 4.320 0.012 0.000 0.217 350 A C 2.611 180.175 177.584 -0.032 0.000 1.181 350 A CA 2.099 54.048 52.037 -0.146 0.000 0.623 350 A CB -1.508 17.479 19.000 -0.022 0.000 0.818 350 A HN 0.540 nan 8.150 nan 0.000 0.443 351 T N 0.122 114.660 114.554 -0.026 0.000 2.746 351 T HA -0.145 4.213 4.350 0.012 0.000 0.267 351 T C 1.841 176.567 174.700 0.044 0.000 1.039 351 T CA 1.528 63.638 62.100 0.016 0.000 1.142 351 T CB -0.389 68.489 68.868 0.016 0.000 0.866 351 T HN 0.346 nan 8.240 nan 0.000 0.444 352 L N 0.476 121.716 121.223 0.028 0.000 2.046 352 L HA 0.045 4.392 4.340 0.012 0.000 0.208 352 L C 1.855 178.893 176.870 0.280 0.000 1.077 352 L CA 1.725 56.635 54.840 0.116 0.000 0.747 352 L CB -0.842 41.276 42.059 0.100 0.000 0.896 352 L HN 0.103 nan 8.230 nan 0.000 0.432 353 F N 0.786 120.760 119.950 0.041 0.000 2.365 353 F HA 0.206 4.739 4.527 0.010 0.000 0.300 353 F C 2.223 178.037 175.800 0.023 0.000 1.090 353 F CA 0.575 58.595 58.000 0.033 0.000 1.408 353 F CB -1.262 37.762 39.000 0.039 0.000 1.060 353 F HN 0.317 nan 8.300 nan 0.000 0.534 354 G N 0.522 109.446 108.800 0.206 0.000 2.157 354 G HA2 -0.305 3.663 3.960 0.012 0.000 0.248 354 G HA3 -0.305 3.663 3.960 0.012 0.000 0.248 354 G C 0.234 175.184 174.900 0.083 0.000 0.979 354 G CA 0.115 45.279 45.100 0.107 0.000 0.650 354 G HN 0.318 nan 8.290 nan 0.000 0.529 355 I N 1.292 121.931 120.570 0.115 0.000 2.304 355 I HA 0.476 4.653 4.170 0.012 0.000 0.291 355 I C 0.528 176.652 176.117 0.011 0.000 1.018 355 I CA -0.705 60.635 61.300 0.066 0.000 1.260 355 I CB 1.139 39.203 38.000 0.106 0.000 1.390 355 I HN 0.069 nan 8.210 nan 0.000 0.475 356 E N 4.504 124.674 120.200 -0.049 0.000 2.312 356 E HA 0.303 4.660 4.350 0.012 0.000 0.259 356 E C 0.090 176.509 176.600 -0.301 0.000 1.122 356 E CA -0.356 55.960 56.400 -0.140 0.000 0.922 356 E CB 0.398 30.025 29.700 -0.122 0.000 1.109 356 E HN 0.521 nan 8.360 nan 0.000 0.442 357 N N -0.395 117.882 118.700 -0.706 0.000 2.741 357 N HA -0.183 4.565 4.740 0.012 0.000 0.250 357 N C -0.973 174.168 175.510 -0.615 0.000 1.115 357 N CA 1.347 53.666 53.050 -1.218 0.000 0.724 357 N CB -1.911 36.179 38.487 -0.662 0.000 1.090 357 N HN 0.474 nan 8.380 nan 0.000 0.558 358 I N -6.523 113.902 120.570 -0.242 0.000 3.002 358 I HA 0.766 4.943 4.170 0.012 0.000 0.310 358 I C 1.371 177.658 176.117 0.282 0.000 1.087 358 I CA -0.405 60.955 61.300 0.100 0.000 1.017 358 I CB 1.873 39.915 38.000 0.070 0.000 1.226 358 I HN -0.014 nan 8.210 nan 0.000 0.443 359 G N 1.700 110.638 108.800 0.229 0.000 2.159 359 G HA2 -0.198 3.769 3.960 0.012 0.000 0.256 359 G HA3 -0.198 3.769 3.960 0.012 0.000 0.256 359 G C -0.103 174.868 174.900 0.119 0.000 0.977 359 G CA 0.070 45.254 45.100 0.140 0.000 0.652 359 G HN 0.794 nan 8.290 nan 0.000 0.531 360 Q N -0.923 118.962 119.800 0.142 0.000 2.394 360 Q HA 0.616 4.963 4.340 0.012 0.000 0.273 360 Q C -0.145 175.745 176.000 -0.184 0.000 1.089 360 Q CA -1.050 54.671 55.803 -0.137 0.000 0.812 360 Q CB 2.028 30.464 28.738 -0.503 0.000 1.353 360 Q HN 0.290 nan 8.270 nan 0.000 0.438 361 I N 2.364 122.812 120.570 -0.202 0.000 2.270 361 I HA 0.150 4.328 4.170 0.012 0.000 0.300 361 I C -0.024 175.834 176.117 -0.431 0.000 1.186 361 I CA 0.361 61.471 61.300 -0.316 0.000 1.431 361 I CB -0.187 37.562 38.000 -0.418 0.000 1.485 361 I HN 0.247 nan 8.210 nan 0.000 0.650 362 K N 3.652 123.787 120.400 -0.442 0.000 2.443 362 K HA 0.465 4.793 4.320 0.012 0.000 0.251 362 K C -0.645 175.841 176.600 -0.190 0.000 0.972 362 K CA -0.810 55.221 56.287 -0.426 0.000 0.833 362 K CB 1.781 33.787 32.500 -0.823 0.000 1.317 362 K HN 0.235 nan 8.250 nan 0.000 0.441 363 E N 0.251 120.395 120.200 -0.093 0.000 2.324 363 E HA 0.214 4.572 4.350 0.012 0.000 0.271 363 E C 0.599 177.270 176.600 0.118 0.000 1.028 363 E CA 1.219 57.624 56.400 0.008 0.000 0.890 363 E CB 0.840 30.542 29.700 0.003 0.000 1.004 363 E HN 0.817 nan 8.360 nan 0.000 0.431 364 G N 3.090 111.975 108.800 0.142 0.000 2.279 364 G HA2 -0.289 3.679 3.960 0.012 0.000 0.223 364 G HA3 -0.289 3.679 3.960 0.012 0.000 0.223 364 G C 0.122 175.156 174.900 0.223 0.000 1.015 364 G CA -0.572 44.632 45.100 0.173 0.000 0.621 364 G HN 0.482 nan 8.290 nan 0.000 0.506 365 F N 1.927 121.873 119.950 -0.007 0.000 2.440 365 F HA 0.441 4.975 4.527 0.011 0.000 0.323 365 F C 0.991 176.793 175.800 0.004 0.000 1.192 365 F CA -0.380 57.619 58.000 -0.002 0.000 1.252 365 F CB 0.442 39.435 39.000 -0.013 0.000 1.214 365 F HN 0.003 nan 8.300 nan 0.000 0.578 366 D N 0.812 121.289 120.400 0.128 0.000 2.414 366 D HA 0.226 4.874 4.640 0.012 0.000 0.242 366 D C -0.177 176.187 176.300 0.107 0.000 1.129 366 D CA 0.182 54.234 54.000 0.087 0.000 0.885 366 D CB 0.931 41.761 40.800 0.049 0.000 1.198 366 D HN 0.510 nan 8.370 nan 0.000 0.437 367 A N 2.631 125.502 122.820 0.084 0.000 3.074 367 A HA 0.110 4.438 4.320 0.012 0.000 0.251 367 A C -0.562 177.058 177.584 0.060 0.000 1.695 367 A CA -0.392 51.690 52.037 0.074 0.000 1.343 367 A CB -0.343 18.705 19.000 0.079 0.000 1.078 367 A HN 0.329 nan 8.150 nan 0.000 0.644 368 D N 0.739 121.175 120.400 0.060 0.000 2.396 368 D HA 0.558 5.205 4.640 0.012 0.000 0.225 368 D C -0.640 175.674 176.300 0.023 0.000 1.121 368 D CA 0.505 54.529 54.000 0.039 0.000 0.853 368 D CB 1.030 41.860 40.800 0.050 0.000 1.043 368 D HN 0.335 nan 8.370 nan 0.000 0.500 369 I N 1.564 122.135 120.570 0.001 0.000 2.644 369 I HA 0.218 4.396 4.170 0.012 0.000 0.291 369 I C -1.184 174.931 176.117 -0.004 0.000 1.180 369 I CA -0.949 60.370 61.300 0.031 0.000 1.040 369 I CB 2.666 40.728 38.000 0.104 0.000 1.255 369 I HN 0.033 nan 8.210 nan 0.000 0.422 370 V N 6.085 126.018 119.914 0.032 0.000 2.531 370 V HA 0.873 5.000 4.120 0.012 0.000 0.301 370 V C -0.176 176.011 176.094 0.155 0.000 1.034 370 V CA -0.113 62.206 62.300 0.031 0.000 0.865 370 V CB 1.668 33.449 31.823 -0.069 0.000 0.995 370 V HN 0.763 nan 8.190 nan 0.000 0.424 371 G N 4.776 113.777 108.800 0.335 0.000 2.338 371 G HA2 0.596 4.563 3.960 0.012 0.000 0.298 371 G HA3 0.596 4.563 3.960 0.012 0.000 0.298 371 G C -1.126 173.842 174.900 0.113 0.000 1.140 371 G CA -0.369 44.875 45.100 0.239 0.000 0.860 371 G HN 1.016 nan 8.290 nan 0.000 0.470 372 V N 2.990 122.927 119.914 0.039 0.000 2.962 372 V HA 0.380 4.507 4.120 0.012 0.000 0.313 372 V C 0.828 176.916 176.094 -0.010 0.000 1.099 372 V CA -0.679 61.622 62.300 0.002 0.000 0.971 372 V CB 2.097 33.895 31.823 -0.041 0.000 1.028 372 V HN 0.724 nan 8.190 nan 0.000 0.430 373 I N 1.722 122.285 120.570 -0.012 0.000 2.277 373 I HA 0.069 4.246 4.170 0.012 0.000 0.243 373 I C 1.166 177.270 176.117 -0.021 0.000 1.094 373 I CA 1.005 62.298 61.300 -0.012 0.000 1.393 373 I CB 0.092 38.089 38.000 -0.005 0.000 1.078 373 I HN 0.639 nan 8.210 nan 0.000 0.417 374 E N 0.418 120.601 120.200 -0.028 0.000 2.405 374 E HA 0.197 4.555 4.350 0.012 0.000 0.249 374 E C -0.344 176.231 176.600 -0.041 0.000 1.028 374 E CA -0.763 55.618 56.400 -0.032 0.000 0.897 374 E CB 0.809 30.491 29.700 -0.030 0.000 1.262 374 E HN 0.109 nan 8.360 nan 0.000 0.442 375 N N 1.438 120.114 118.700 -0.041 0.000 2.401 375 N HA 0.081 4.828 4.740 0.012 0.000 0.255 375 N C -2.037 173.440 175.510 -0.055 0.000 1.110 375 N CA -1.463 51.559 53.050 -0.047 0.000 0.949 375 N CB 0.878 39.340 38.487 -0.042 0.000 1.110 375 N HN 0.112 nan 8.380 nan 0.000 0.490 376 P HA -0.033 nan 4.420 nan 0.000 0.223 376 P C 1.117 178.373 177.300 -0.073 0.000 1.151 376 P CA 0.576 63.619 63.100 -0.095 0.000 0.787 376 P CB 0.347 31.962 31.700 -0.142 0.000 0.788 377 L N -1.527 119.662 121.223 -0.056 0.000 2.376 377 L HA -0.032 4.315 4.340 0.012 0.000 0.219 377 L C 2.218 179.073 176.870 -0.026 0.000 1.133 377 L CA 1.194 56.013 54.840 -0.035 0.000 0.816 377 L CB -0.917 41.123 42.059 -0.032 0.000 0.933 377 L HN -0.046 nan 8.230 nan 0.000 0.449 378 A N -1.011 121.791 122.820 -0.031 0.000 1.884 378 A HA 0.027 4.355 4.320 0.012 0.000 0.212 378 A C 1.125 178.695 177.584 -0.023 0.000 1.265 378 A CA 0.336 52.359 52.037 -0.025 0.000 0.626 378 A CB -0.137 18.847 19.000 -0.026 0.000 0.943 378 A HN 0.340 nan 8.150 nan 0.000 0.466 379 N N 0.024 118.706 118.700 -0.030 0.000 2.518 379 N HA 0.321 5.068 4.740 0.012 0.000 0.254 379 N C -0.083 175.402 175.510 -0.041 0.000 0.979 379 N CA -0.215 52.818 53.050 -0.028 0.000 0.930 379 N CB 1.422 39.895 38.487 -0.024 0.000 1.152 379 N HN 0.305 nan 8.380 nan 0.000 0.505 380 I N 3.467 124.017 120.570 -0.033 0.000 2.928 380 I HA -0.014 4.163 4.170 0.012 0.000 0.266 380 I C 1.717 177.801 176.117 -0.054 0.000 1.234 380 I CA 0.438 61.702 61.300 -0.061 0.000 1.483 380 I CB 0.122 38.115 38.000 -0.012 0.000 1.097 380 I HN 0.492 nan 8.210 nan 0.000 0.455 381 R N -0.180 120.313 120.500 -0.011 0.000 2.328 381 R HA -0.004 4.343 4.340 0.012 0.000 0.206 381 R C 1.513 177.808 176.300 -0.008 0.000 0.990 381 R CA 0.919 57.026 56.100 0.012 0.000 1.085 381 R CB -0.320 29.991 30.300 0.017 0.000 0.998 381 R HN 0.393 nan 8.270 nan 0.000 0.484 382 T N 0.285 114.813 114.554 -0.044 0.000 2.951 382 T HA -0.013 4.345 4.350 0.012 0.000 0.268 382 T C 1.717 176.384 174.700 -0.055 0.000 1.073 382 T CA 0.626 62.699 62.100 -0.045 0.000 1.134 382 T CB 0.031 68.863 68.868 -0.061 0.000 0.884 382 T HN 0.216 nan 8.240 nan 0.000 0.479 383 L N 0.909 122.069 121.223 -0.107 0.000 2.376 383 L HA 0.032 4.379 4.340 0.012 0.000 0.219 383 L C 2.390 179.279 176.870 0.033 0.000 1.133 383 L CA 0.981 55.743 54.840 -0.131 0.000 0.816 383 L CB -0.723 41.087 42.059 -0.415 0.000 0.933 383 L HN 0.356 nan 8.230 nan 0.000 0.449 384 E N 0.289 120.530 120.200 0.070 0.000 2.358 384 E HA -0.060 4.298 4.350 0.012 0.000 0.195 384 E C 0.424 177.070 176.600 0.077 0.000 1.010 384 E CA 0.456 56.917 56.400 0.102 0.000 0.856 384 E CB 0.188 29.935 29.700 0.079 0.000 0.795 384 E HN 0.427 nan 8.360 nan 0.000 0.504 385 E N 1.428 121.657 120.200 0.048 0.000 2.873 385 E HA 0.138 4.495 4.350 0.012 0.000 0.232 385 E C -1.050 175.571 176.600 0.035 0.000 1.123 385 E CA -0.322 56.105 56.400 0.044 0.000 0.809 385 E CB 1.410 31.131 29.700 0.034 0.000 1.366 385 E HN -0.015 nan 8.360 nan 0.000 0.400 386 V N -0.964 118.977 119.914 0.045 0.000 2.743 386 V HA 0.760 4.887 4.120 0.012 0.000 0.301 386 V C 0.609 176.740 176.094 0.062 0.000 1.057 386 V CA -0.039 62.285 62.300 0.040 0.000 1.006 386 V CB 1.612 33.450 31.823 0.025 0.000 1.024 386 V HN 0.447 nan 8.190 nan 0.000 0.473 387 A N 2.889 125.760 122.820 0.086 0.000 2.312 387 A HA 0.606 4.934 4.320 0.012 0.000 0.215 387 A C 0.098 177.799 177.584 0.195 0.000 1.256 387 A CA 0.161 52.264 52.037 0.110 0.000 0.966 387 A CB 0.197 19.248 19.000 0.086 0.000 1.053 387 A HN 1.151 nan 8.150 nan 0.000 0.510 388 F N 0.059 120.010 119.950 0.001 0.000 2.585 388 F HA 0.589 5.124 4.527 0.012 0.000 0.319 388 F C -1.592 174.212 175.800 0.007 0.000 1.165 388 F CA -1.126 56.873 58.000 -0.002 0.000 0.949 388 F CB 1.951 40.941 39.000 -0.017 0.000 1.218 388 F HN -0.191 nan 8.300 nan 0.000 0.453 389 V N 7.796 127.375 119.914 -0.559 0.000 2.443 389 V HA 0.421 4.549 4.120 0.012 0.000 0.293 389 V C -0.411 175.295 176.094 -0.646 0.000 1.021 389 V CA -0.562 61.456 62.300 -0.470 0.000 0.848 389 V CB 1.642 33.382 31.823 -0.139 0.000 0.998 389 V HN 0.872 nan 8.190 nan 0.000 0.424 390 M N 5.545 124.756 119.600 -0.648 0.000 2.149 390 M HA 0.509 4.997 4.480 0.012 0.000 0.342 390 M C -0.603 175.668 176.300 -0.048 0.000 1.068 390 M CA -0.398 54.708 55.300 -0.324 0.000 0.991 390 M CB 0.941 33.360 32.600 -0.302 0.000 1.596 390 M HN 0.573 nan 8.290 nan 0.000 0.439 391 K N 4.350 124.847 120.400 0.162 0.000 2.323 391 K HA 0.247 4.574 4.320 0.012 0.000 0.259 391 K C -0.637 176.073 176.600 0.184 0.000 0.947 391 K CA -0.041 56.338 56.287 0.154 0.000 0.819 391 K CB 0.964 33.512 32.500 0.080 0.000 1.109 391 K HN 0.863 nan 8.250 nan 0.000 0.429 392 E N 2.408 122.671 120.200 0.105 0.000 2.360 392 E HA -0.294 4.063 4.350 0.012 0.000 0.238 392 E C 0.565 177.218 176.600 0.088 0.000 1.186 392 E CA 0.730 57.187 56.400 0.094 0.000 0.719 392 E CB -1.353 28.407 29.700 0.099 0.000 1.236 392 E HN 1.194 nan 8.360 nan 0.000 0.386 393 G N -0.523 108.318 108.800 0.069 0.000 2.417 393 G HA2 -0.373 3.595 3.960 0.012 0.000 0.233 393 G HA3 -0.373 3.595 3.960 0.012 0.000 0.233 393 G C 0.336 175.222 174.900 -0.024 0.000 1.103 393 G CA 0.534 45.679 45.100 0.075 0.000 0.647 393 G HN 0.218 nan 8.290 nan 0.000 0.512 394 K N 0.780 121.143 120.400 -0.061 0.000 2.218 394 K HA 0.516 4.843 4.320 0.012 0.000 0.276 394 K C -0.043 176.278 176.600 -0.465 0.000 1.022 394 K CA -0.146 55.985 56.287 -0.260 0.000 0.946 394 K CB 2.602 34.910 32.500 -0.320 0.000 1.000 394 K HN 0.383 nan 8.250 nan 0.000 0.468 395 V N 4.568 124.164 119.914 -0.529 0.000 2.432 395 V HA 0.125 4.252 4.120 0.012 0.000 0.275 395 V C -0.412 175.381 176.094 -0.502 0.000 1.043 395 V CA 0.167 62.191 62.300 -0.460 0.000 0.925 395 V CB 0.283 31.917 31.823 -0.316 0.000 0.985 395 V HN 0.725 nan 8.190 nan 0.000 0.466 396 Y N 4.229 124.409 120.300 -0.201 0.000 2.539 396 Y HA 0.429 4.987 4.550 0.013 0.000 0.284 396 Y C 1.280 177.127 175.900 -0.089 0.000 1.134 396 Y CA 0.192 58.221 58.100 -0.118 0.000 1.251 396 Y CB 0.502 38.900 38.460 -0.104 0.000 1.260 396 Y HN 0.467 nan 8.280 nan 0.000 0.528 397 K N 1.083 121.492 120.400 0.016 0.000 2.376 397 K HA 0.512 4.839 4.320 0.012 0.000 0.257 397 K C -0.726 175.913 176.600 0.066 0.000 0.939 397 K CA -0.534 55.773 56.287 0.032 0.000 0.809 397 K CB 1.433 33.953 32.500 0.033 0.000 1.121 397 K HN -0.018 nan 8.250 nan 0.000 0.425 398 R N 0.000 120.559 120.500 0.099 0.000 2.786 398 R HA 0.000 4.347 4.340 0.012 0.000 0.208 398 R CA 0.000 56.184 56.100 0.141 0.000 0.921 398 R CB 0.000 30.397 30.300 0.162 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535