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 3dug_1_F 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 RKYGADLIXF 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 0.000 176.354 176.600 -0.410 0.000 1.382 4 E CA 0.000 56.206 56.400 -0.323 0.000 0.976 4 E CB 0.000 29.474 29.700 -0.376 0.000 0.812 5 D N 1.430 121.518 120.400 -0.521 0.000 2.505 5 D HA 0.569 5.209 4.640 -0.000 0.000 0.249 5 D C -0.976 175.010 176.300 -0.523 0.000 1.082 5 D CA -0.140 53.633 54.000 -0.378 0.000 0.839 5 D CB 0.840 41.533 40.800 -0.178 0.000 1.317 5 D HN 0.084 nan 8.370 nan 0.000 0.497 6 F N 1.366 121.323 119.950 0.012 0.000 2.532 6 F HA 0.462 4.988 4.527 -0.001 0.000 0.321 6 F C -0.311 175.494 175.800 0.008 0.000 1.089 6 F CA -0.965 57.044 58.000 0.014 0.000 0.926 6 F CB 1.651 40.670 39.000 0.031 0.000 1.168 6 F HN 0.023 nan 8.300 nan 0.000 0.459 7 L N 5.180 126.535 121.223 0.219 0.000 2.342 7 L HA 0.552 4.891 4.340 -0.000 0.000 0.276 7 L C -1.058 175.863 176.870 0.083 0.000 0.997 7 L CA -0.443 54.463 54.840 0.110 0.000 0.838 7 L CB 1.174 43.273 42.059 0.065 0.000 1.224 7 L HN 0.564 nan 8.230 nan 0.000 0.416 8 I N 5.736 126.331 120.570 0.042 0.000 2.297 8 I HA 0.205 4.375 4.170 -0.000 0.000 0.291 8 I C 0.244 176.338 176.117 -0.040 0.000 1.033 8 I CA -0.543 60.741 61.300 -0.027 0.000 1.253 8 I CB 0.766 38.730 38.000 -0.060 0.000 1.396 8 I HN 0.283 nan 8.210 nan 0.000 0.476 9 K N 5.349 125.717 120.400 -0.052 0.000 2.183 9 K HA 0.243 4.562 4.320 -0.000 0.000 0.272 9 K C 0.036 176.594 176.600 -0.071 0.000 1.113 9 K CA -0.059 56.202 56.287 -0.044 0.000 0.949 9 K CB 0.931 33.412 32.500 -0.032 0.000 1.365 9 K HN 0.628 nan 8.250 nan 0.000 0.420 10 S N 1.285 116.952 115.700 -0.055 0.000 2.722 10 S HA 0.250 4.719 4.470 -0.000 0.000 0.292 10 S C 1.185 175.763 174.600 -0.038 0.000 1.135 10 S CA -0.584 57.578 58.200 -0.065 0.000 1.003 10 S CB 1.648 64.825 63.200 -0.038 0.000 1.067 10 S HN 0.570 nan 8.310 nan 0.000 0.546 11 K N 0.399 120.775 120.400 -0.041 0.000 2.217 11 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 11 K C 0.656 177.241 176.600 -0.024 0.000 1.051 11 K CA 0.897 57.164 56.287 -0.032 0.000 0.952 11 K CB -0.341 32.137 32.500 -0.036 0.000 0.736 11 K HN 0.843 nan 8.250 nan 0.000 0.453 12 G N -0.386 108.409 108.800 -0.008 0.000 2.376 12 G HA2 0.156 4.116 3.960 -0.000 0.000 0.302 12 G HA3 0.156 4.116 3.960 -0.000 0.000 0.302 12 G C -2.024 172.898 174.900 0.038 0.000 1.586 12 G CA -0.780 44.312 45.100 -0.013 0.000 0.907 12 G HN 0.196 nan 8.290 nan 0.000 0.655 13 Y N 0.302 120.577 120.300 -0.041 0.000 2.409 13 Y HA 0.815 5.365 4.550 -0.000 0.000 0.339 13 Y C -0.293 175.580 175.900 -0.045 0.000 1.033 13 Y CA -1.864 56.211 58.100 -0.041 0.000 1.094 13 Y CB 1.971 40.410 38.460 -0.035 0.000 1.210 13 Y HN 0.642 nan 8.280 nan 0.000 0.456 14 L N 4.787 126.038 121.223 0.047 0.000 2.369 14 L HA 0.222 4.562 4.340 -0.000 0.000 0.279 14 L C -0.148 176.746 176.870 0.039 0.000 1.108 14 L CA 0.245 55.061 54.840 -0.040 0.000 0.852 14 L CB 0.097 42.141 42.059 -0.025 0.000 1.169 14 L HN 0.818 nan 8.230 nan 0.000 0.452 15 D N 4.669 125.006 120.400 -0.105 0.000 2.346 15 D HA -0.050 4.590 4.640 -0.000 0.000 0.260 15 D C 1.101 177.396 176.300 -0.008 0.000 1.252 15 D CA -0.173 53.823 54.000 -0.006 0.000 0.895 15 D CB 0.894 41.645 40.800 -0.082 0.000 1.097 15 D HN 0.567 nan 8.370 nan 0.000 0.489 16 I N 3.895 124.475 120.570 0.016 0.000 3.176 16 I HA -0.136 4.034 4.170 -0.000 0.000 0.275 16 I C 1.802 177.914 176.117 -0.008 0.000 1.298 16 I CA 0.916 62.213 61.300 -0.005 0.000 1.445 16 I CB -0.236 37.763 38.000 -0.002 0.000 1.075 16 I HN 0.467 nan 8.210 nan 0.000 0.482 17 Q N -0.649 119.145 119.800 -0.010 0.000 2.200 17 Q HA 0.014 4.354 4.340 -0.000 0.000 0.197 17 Q C 2.165 178.158 176.000 -0.012 0.000 0.953 17 Q CA 1.876 57.673 55.803 -0.009 0.000 0.851 17 Q CB -0.265 28.466 28.738 -0.013 0.000 0.938 17 Q HN 0.572 nan 8.270 nan 0.000 0.488 18 T N -3.251 111.290 114.554 -0.022 0.000 2.976 18 T HA 0.202 4.552 4.350 -0.000 0.000 0.257 18 T C 1.424 176.105 174.700 -0.031 0.000 1.051 18 T CA 1.204 63.288 62.100 -0.027 0.000 1.141 18 T CB 0.253 69.098 68.868 -0.038 0.000 0.881 18 T HN 0.409 nan 8.240 nan 0.000 0.461 19 G N 0.559 109.336 108.800 -0.040 0.000 2.179 19 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.220 19 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.220 19 G C -0.212 174.650 174.900 -0.064 0.000 0.990 19 G CA 0.028 45.101 45.100 -0.044 0.000 0.646 19 G HN 0.719 nan 8.290 nan 0.000 0.517 20 E N 0.273 120.423 120.200 -0.083 0.000 2.283 20 E HA 0.617 4.967 4.350 -0.000 0.000 0.271 20 E C 0.606 177.109 176.600 -0.161 0.000 1.031 20 E CA -0.785 55.551 56.400 -0.107 0.000 0.868 20 E CB 0.523 30.160 29.700 -0.105 0.000 1.094 20 E HN 0.112 nan 8.360 nan 0.000 0.401 21 I N 4.655 125.129 120.570 -0.159 0.000 2.322 21 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 21 I C -0.249 175.704 176.117 -0.274 0.000 1.060 21 I CA -0.436 60.739 61.300 -0.208 0.000 1.309 21 I CB -0.076 37.843 38.000 -0.135 0.000 1.415 21 I HN 0.382 nan 8.210 nan 0.000 0.492 22 I N 6.236 126.506 120.570 -0.501 0.000 2.365 22 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 22 I C 0.610 176.515 176.117 -0.355 0.000 1.004 22 I CA -0.694 60.297 61.300 -0.515 0.000 1.311 22 I CB 0.881 38.365 38.000 -0.860 0.000 1.401 22 I HN 0.446 nan 8.210 nan 0.000 0.491 23 K N 5.205 125.509 120.400 -0.160 0.000 2.250 23 K HA 0.621 4.941 4.320 -0.000 0.000 0.280 23 K C -0.604 176.003 176.600 0.012 0.000 1.098 23 K CA -0.089 56.163 56.287 -0.059 0.000 0.916 23 K CB 0.518 32.989 32.500 -0.048 0.000 1.209 23 K HN 0.853 nan 8.250 nan 0.000 0.461 24 A N 3.313 126.190 122.820 0.094 0.000 2.588 24 A HA 0.534 4.853 4.320 -0.000 0.000 0.290 24 A C -1.604 176.046 177.584 0.110 0.000 1.136 24 A CA -0.956 51.161 52.037 0.133 0.000 0.681 24 A CB 1.133 20.280 19.000 0.245 0.000 1.282 24 A HN 0.568 nan 8.150 nan 0.000 0.421 25 D N 0.029 120.470 120.400 0.067 0.000 2.299 25 D HA 0.654 5.294 4.640 -0.000 0.000 0.243 25 D C -0.923 175.384 176.300 0.012 0.000 0.982 25 D CA -0.009 54.011 54.000 0.034 0.000 0.924 25 D CB 1.593 42.406 40.800 0.021 0.000 1.238 25 D HN 0.413 nan 8.370 nan 0.000 0.484 26 L N 1.316 122.536 121.223 -0.005 0.000 2.356 26 L HA 0.399 4.739 4.340 -0.000 0.000 0.277 26 L C -0.778 176.102 176.870 0.016 0.000 0.996 26 L CA -1.025 53.800 54.840 -0.025 0.000 0.822 26 L CB 1.685 43.706 42.059 -0.063 0.000 1.256 26 L HN 0.054 nan 8.230 nan 0.000 0.413 27 L N 5.206 126.439 121.223 0.016 0.000 2.264 27 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 27 L C -0.637 176.262 176.870 0.049 0.000 1.044 27 L CA -0.022 54.840 54.840 0.037 0.000 0.807 27 L CB 0.865 42.938 42.059 0.023 0.000 1.192 27 L HN 0.333 nan 8.230 nan 0.000 0.425 28 I N 6.240 126.861 120.570 0.086 0.000 2.382 28 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 28 I C -0.184 175.979 176.117 0.077 0.000 1.002 28 I CA -0.372 60.992 61.300 0.106 0.000 1.135 28 I CB 1.179 39.293 38.000 0.190 0.000 1.288 28 I HN 0.725 nan 8.210 nan 0.000 0.448 29 R N 4.883 125.415 120.500 0.052 0.000 2.651 29 R HA 0.518 4.858 4.340 -0.000 0.000 0.278 29 R C -0.497 175.822 176.300 0.033 0.000 1.010 29 R CA -0.645 55.471 56.100 0.026 0.000 0.896 29 R CB 1.354 31.657 30.300 0.004 0.000 1.211 29 R HN 0.467 nan 8.270 nan 0.000 0.456 30 N N 1.073 119.788 118.700 0.025 0.000 2.735 30 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 30 N C 0.643 176.179 175.510 0.043 0.000 1.083 30 N CA 1.597 54.664 53.050 0.028 0.000 0.703 30 N CB -1.108 37.391 38.487 0.020 0.000 1.005 30 N HN 1.226 nan 8.380 nan 0.000 0.550 31 G N -1.515 107.322 108.800 0.062 0.000 2.166 31 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 31 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 31 G C 0.178 175.121 174.900 0.072 0.000 0.986 31 G CA 1.369 46.514 45.100 0.075 0.000 0.683 31 G HN 0.538 nan 8.290 nan 0.000 0.527 32 K N -0.782 119.659 120.400 0.068 0.000 2.281 32 K HA 0.739 5.059 4.320 -0.000 0.000 0.242 32 K C 0.430 177.074 176.600 0.073 0.000 0.971 32 K CA -0.927 55.403 56.287 0.072 0.000 0.834 32 K CB 1.351 33.887 32.500 0.060 0.000 1.181 32 K HN 0.127 nan 8.250 nan 0.000 0.435 33 I N 2.676 123.292 120.570 0.077 0.000 2.294 33 I HA 0.102 4.271 4.170 -0.000 0.000 0.295 33 I C 0.778 176.920 176.117 0.042 0.000 1.098 33 I CA -0.052 61.276 61.300 0.045 0.000 1.277 33 I CB 1.075 39.081 38.000 0.011 0.000 1.434 33 I HN 0.742 nan 8.210 nan 0.000 0.498 34 A N 5.558 128.399 122.820 0.034 0.000 1.903 34 A HA 0.147 4.467 4.320 -0.000 0.000 0.213 34 A C 0.835 178.429 177.584 0.017 0.000 1.185 34 A CA 0.844 52.898 52.037 0.029 0.000 0.628 34 A CB 0.160 19.175 19.000 0.025 0.000 0.830 34 A HN 0.681 nan 8.150 nan 0.000 0.446 35 E N -0.841 119.363 120.200 0.007 0.000 2.292 35 E HA 0.590 4.940 4.350 -0.000 0.000 0.272 35 E C -1.759 174.832 176.600 -0.016 0.000 0.881 35 E CA -0.420 55.980 56.400 0.000 0.000 0.754 35 E CB 2.092 31.797 29.700 0.007 0.000 1.201 35 E HN 0.322 nan 8.360 nan 0.000 0.425 36 I N 2.057 122.615 120.570 -0.020 0.000 2.433 36 I HA 0.680 4.849 4.170 -0.000 0.000 0.292 36 I C 0.519 176.649 176.117 0.022 0.000 1.001 36 I CA -0.244 61.042 61.300 -0.023 0.000 1.119 36 I CB 1.762 39.728 38.000 -0.058 0.000 1.289 36 I HN 0.761 nan 8.210 nan 0.000 0.438 37 G N 5.066 113.889 108.800 0.039 0.000 2.278 37 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.265 37 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.265 37 G C -1.114 173.805 174.900 0.032 0.000 1.329 37 G CA -0.942 44.185 45.100 0.045 0.000 1.017 37 G HN 0.454 nan 8.290 nan 0.000 0.472 38 K N 0.672 121.086 120.400 0.024 0.000 2.167 38 K HA 0.390 4.710 4.320 -0.000 0.000 0.275 38 K C -0.358 176.250 176.600 0.013 0.000 1.103 38 K CA 0.058 56.355 56.287 0.016 0.000 0.963 38 K CB -0.219 32.288 32.500 0.012 0.000 1.243 38 K HN 0.297 nan 8.250 nan 0.000 0.407 39 I N 2.401 122.980 120.570 0.014 0.000 2.359 39 I HA 0.073 4.242 4.170 -0.000 0.000 0.294 39 I C 0.402 176.525 176.117 0.009 0.000 0.987 39 I CA -0.834 60.472 61.300 0.011 0.000 1.225 39 I CB 1.028 39.035 38.000 0.012 0.000 1.366 39 I HN 0.359 nan 8.210 nan 0.000 0.466 40 N N 3.322 122.027 118.700 0.007 0.000 2.468 40 N HA -0.047 4.692 4.740 -0.000 0.000 0.265 40 N C 0.108 175.621 175.510 0.005 0.000 1.199 40 N CA 0.190 53.243 53.050 0.005 0.000 0.928 40 N CB 0.661 39.150 38.487 0.003 0.000 1.059 40 N HN 0.662 nan 8.380 nan 0.000 0.467 41 T N 2.608 117.165 114.554 0.005 0.000 3.121 41 T HA 0.033 4.382 4.350 -0.000 0.000 0.256 41 T C 1.171 175.872 174.700 0.001 0.000 0.942 41 T CA 0.110 62.214 62.100 0.006 0.000 1.158 41 T CB -0.244 68.629 68.868 0.008 0.000 0.963 41 T HN 0.568 nan 8.240 nan 0.000 0.660 42 K N 3.140 123.539 120.400 -0.001 0.000 1.997 42 K HA 0.063 4.383 4.320 -0.000 0.000 0.212 42 K C 1.462 178.054 176.600 -0.013 0.000 1.033 42 K CA 1.621 57.904 56.287 -0.006 0.000 0.950 42 K CB 0.118 32.614 32.500 -0.007 0.000 0.751 42 K HN 0.590 nan 8.250 nan 0.000 0.444 43 D N -1.388 118.999 120.400 -0.021 0.000 2.943 43 D HA 0.260 4.900 4.640 -0.000 0.000 0.282 43 D C -0.306 175.966 176.300 -0.047 0.000 1.148 43 D CA 0.603 54.583 54.000 -0.033 0.000 1.006 43 D CB 0.744 41.521 40.800 -0.039 0.000 1.168 43 D HN 0.323 nan 8.370 nan 0.000 0.450 44 A N -0.590 122.190 122.820 -0.067 0.000 2.548 44 A HA 0.634 4.953 4.320 -0.000 0.000 0.262 44 A C -0.146 177.393 177.584 -0.074 0.000 1.271 44 A CA -0.320 51.657 52.037 -0.099 0.000 0.839 44 A CB 0.178 19.068 19.000 -0.184 0.000 1.381 44 A HN 0.162 nan 8.150 nan 0.000 0.468 45 T N -1.594 112.904 114.554 -0.094 0.000 2.748 45 T HA 0.471 4.821 4.350 -0.000 0.000 0.304 45 T C -0.142 174.640 174.700 0.137 0.000 1.041 45 T CA -0.318 61.798 62.100 0.026 0.000 1.033 45 T CB 0.511 69.423 68.868 0.074 0.000 0.995 45 T HN 0.694 nan 8.240 nan 0.000 0.536 46 V N 1.811 121.809 119.914 0.140 0.000 2.384 46 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 46 V C 0.169 176.333 176.094 0.117 0.000 1.020 46 V CA -0.885 61.490 62.300 0.125 0.000 0.850 46 V CB 1.169 33.026 31.823 0.058 0.000 0.987 46 V HN 0.791 nan 8.190 nan 0.000 0.436 47 I N 4.198 124.824 120.570 0.092 0.000 2.294 47 I HA 0.180 4.350 4.170 -0.000 0.000 0.295 47 I C 0.769 176.843 176.117 -0.071 0.000 1.098 47 I CA 0.334 61.615 61.300 -0.030 0.000 1.277 47 I CB 1.037 38.950 38.000 -0.146 0.000 1.434 47 I HN 0.590 nan 8.210 nan 0.000 0.498 48 S N 7.649 123.316 115.700 -0.055 0.000 2.405 48 S HA 0.361 4.831 4.470 -0.000 0.000 0.291 48 S C -0.181 174.354 174.600 -0.109 0.000 1.137 48 S CA -0.371 57.790 58.200 -0.065 0.000 1.061 48 S CB 0.040 63.219 63.200 -0.034 0.000 1.001 48 S HN 0.569 nan 8.310 nan 0.000 0.507 49 I N 7.644 128.123 120.570 -0.152 0.000 2.954 49 I HA 0.396 4.565 4.170 -0.000 0.000 0.312 49 I C -2.204 173.831 176.117 -0.135 0.000 1.391 49 I CA -2.166 59.019 61.300 -0.193 0.000 0.906 49 I CB 1.462 39.226 38.000 -0.394 0.000 2.079 49 I HN 0.471 nan 8.210 nan 0.000 0.618 50 P HA 0.003 nan 4.420 nan 0.000 0.229 50 P C 0.563 177.833 177.300 -0.051 0.000 1.160 50 P CA 1.035 64.099 63.100 -0.060 0.000 0.777 50 P CB 0.226 31.900 31.700 -0.042 0.000 0.814 51 D N -1.323 119.045 120.400 -0.052 0.000 2.369 51 D HA 0.154 4.793 4.640 -0.000 0.000 0.211 51 D C 0.389 176.666 176.300 -0.039 0.000 1.077 51 D CA 0.211 54.188 54.000 -0.038 0.000 0.842 51 D CB 0.605 41.388 40.800 -0.028 0.000 0.947 51 D HN 0.209 nan 8.370 nan 0.000 0.509 52 L N 1.518 122.708 121.223 -0.056 0.000 2.282 52 L HA 0.383 4.722 4.340 -0.000 0.000 0.288 52 L C -0.051 176.794 176.870 -0.042 0.000 1.033 52 L CA -0.839 53.972 54.840 -0.048 0.000 0.807 52 L CB 1.974 43.995 42.059 -0.064 0.000 1.209 52 L HN -0.309 nan 8.230 nan 0.000 0.423 53 I N 3.718 124.274 120.570 -0.023 0.000 2.496 53 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 53 I C -0.141 175.983 176.117 0.010 0.000 1.080 53 I CA 0.078 61.370 61.300 -0.013 0.000 1.404 53 I CB 0.837 38.822 38.000 -0.025 0.000 1.403 53 I HN 0.279 nan 8.210 nan 0.000 0.539 54 L N 7.775 129.024 121.223 0.043 0.000 2.307 54 L HA 0.579 4.919 4.340 -0.000 0.000 0.282 54 L C -0.111 176.808 176.870 0.081 0.000 1.051 54 L CA -0.212 54.674 54.840 0.075 0.000 0.804 54 L CB 1.045 43.158 42.059 0.091 0.000 1.197 54 L HN 0.448 nan 8.230 nan 0.000 0.431 55 I N 0.318 120.918 120.570 0.050 0.000 3.002 55 I HA 0.749 4.919 4.170 -0.000 0.000 0.310 55 I C -2.637 173.485 176.117 0.008 0.000 1.087 55 I CA -2.611 58.697 61.300 0.014 0.000 1.017 55 I CB 2.131 40.097 38.000 -0.057 0.000 1.226 55 I HN 0.321 nan 8.210 nan 0.000 0.443 56 P HA 0.168 nan 4.420 nan 0.000 0.272 56 P C 0.025 177.302 177.300 -0.037 0.000 1.223 56 P CA -0.003 63.096 63.100 -0.002 0.000 0.784 56 P CB 0.468 32.173 31.700 0.009 0.000 0.923 57 G N 2.531 111.319 108.800 -0.019 0.000 2.353 57 G HA2 0.169 4.129 3.960 -0.000 0.000 0.239 57 G HA3 0.169 4.129 3.960 -0.000 0.000 0.239 57 G C -0.217 174.628 174.900 -0.092 0.000 1.295 57 G CA -0.339 44.729 45.100 -0.054 0.000 0.884 57 G HN 0.386 nan 8.290 nan 0.000 0.537 58 L N 1.587 122.666 121.223 -0.239 0.000 2.418 58 L HA 0.461 4.801 4.340 -0.000 0.000 0.265 58 L C 0.772 177.605 176.870 -0.062 0.000 1.143 58 L CA -0.137 54.488 54.840 -0.358 0.000 0.809 58 L CB 1.018 42.495 42.059 -0.970 0.000 1.124 58 L HN 0.364 nan 8.230 nan 0.000 0.456 59 M N 1.658 121.358 119.600 0.168 0.000 2.530 59 M HA 0.374 4.853 4.480 -0.000 0.000 0.307 59 M C -1.289 175.433 176.300 0.704 0.000 1.161 59 M CA -0.594 54.974 55.300 0.446 0.000 0.903 59 M CB 2.333 35.066 32.600 0.222 0.000 1.711 59 M HN 0.395 nan 8.290 nan 0.000 0.451 60 D N 0.565 121.360 120.400 0.659 0.000 2.492 60 D HA 0.296 4.936 4.640 -0.000 0.000 0.248 60 D C 0.231 176.800 176.300 0.447 0.000 1.101 60 D CA -0.075 54.225 54.000 0.500 0.000 0.840 60 D CB 1.763 42.671 40.800 0.179 0.000 1.209 60 D HN 0.695 nan 8.370 nan 0.000 0.524 61 S N 2.376 118.314 115.700 0.396 0.000 2.575 61 S HA 0.025 4.495 4.470 -0.000 0.000 0.215 61 S C 0.478 175.192 174.600 0.190 0.000 0.966 61 S CA 0.103 58.560 58.200 0.429 0.000 0.911 61 S CB -0.096 63.334 63.200 0.384 0.000 0.780 61 S HN 0.575 nan 8.310 nan 0.000 0.514 62 H N 0.516 119.576 119.070 -0.017 0.000 3.059 62 H HA 0.531 5.087 4.556 -0.000 0.000 0.302 62 H C -0.947 174.265 175.328 -0.193 0.000 1.264 62 H CA -0.581 55.383 56.048 -0.139 0.000 1.615 62 H CB 1.199 30.867 29.762 -0.157 0.000 1.795 62 H HN 0.261 nan 8.280 nan 0.000 0.556 63 V N 0.778 120.539 119.914 -0.255 0.000 3.074 63 V HA 0.569 4.689 4.120 -0.000 0.000 0.314 63 V C -0.513 175.306 176.094 -0.458 0.000 1.117 63 V CA -0.822 61.347 62.300 -0.219 0.000 1.014 63 V CB 2.556 34.329 31.823 -0.084 0.000 1.057 63 V HN 0.714 nan 8.190 nan 0.000 0.438 64 H N 2.265 121.359 119.070 0.041 0.000 2.488 64 H HA 0.495 5.051 4.556 -0.000 0.000 0.237 64 H C 0.598 175.958 175.328 0.053 0.000 1.395 64 H CA -0.258 55.799 56.048 0.014 0.000 1.491 64 H CB 1.458 31.216 29.762 -0.006 0.000 1.567 64 H HN 0.636 nan 8.280 nan 0.000 0.508 65 I N 0.600 121.149 120.570 -0.035 0.000 2.286 65 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 65 I C 1.183 177.197 176.117 -0.172 0.000 1.104 65 I CA 0.952 62.062 61.300 -0.317 0.000 1.397 65 I CB 0.530 38.370 38.000 -0.267 0.000 1.072 65 I HN 0.149 nan 8.210 nan 0.000 0.417 66 V N 1.369 121.250 119.914 -0.055 0.000 2.432 66 V HA 0.740 4.860 4.120 -0.000 0.000 0.275 66 V C -0.110 175.987 176.094 0.005 0.000 1.043 66 V CA 0.147 62.440 62.300 -0.012 0.000 0.925 66 V CB 0.487 32.301 31.823 -0.015 0.000 0.985 66 V HN 0.362 nan 8.190 nan 0.000 0.466 67 G N 4.420 113.227 108.800 0.011 0.000 2.351 67 G HA2 0.075 4.035 3.960 -0.000 0.000 0.296 67 G HA3 0.075 4.035 3.960 -0.000 0.000 0.296 67 G C -1.421 173.434 174.900 -0.075 0.000 1.685 67 G CA -0.842 44.237 45.100 -0.035 0.000 0.936 67 G HN 0.970 nan 8.290 nan 0.000 0.714 68 N N 0.752 119.390 118.700 -0.104 0.000 2.420 68 N HA 0.250 4.990 4.740 -0.000 0.000 0.262 68 N C 0.227 175.431 175.510 -0.510 0.000 1.144 68 N CA -0.326 52.621 53.050 -0.172 0.000 0.952 68 N CB 1.181 39.650 38.487 -0.031 0.000 1.081 68 N HN 0.424 nan 8.380 nan 0.000 0.480 69 D N 0.768 120.373 120.400 -1.324 0.000 2.349 69 D HA 0.053 4.692 4.640 -0.000 0.000 0.214 69 D C -0.259 175.562 176.300 -0.798 0.000 1.063 69 D CA 0.269 53.508 54.000 -1.269 0.000 0.847 69 D CB 0.281 39.976 40.800 -1.842 0.000 0.933 69 D HN 0.318 nan 8.370 nan 0.000 0.513 70 S N 1.401 116.909 115.700 -0.319 0.000 2.549 70 S HA 0.183 4.653 4.470 -0.000 0.000 0.279 70 S C 0.560 175.159 174.600 -0.002 0.000 1.321 70 S CA -0.158 58.105 58.200 0.105 0.000 1.054 70 S CB 1.342 64.745 63.200 0.338 0.000 0.899 70 S HN -0.030 nan 8.310 nan 0.000 0.497 71 K N 1.131 121.543 120.400 0.021 0.000 2.313 71 K HA 0.823 5.143 4.320 -0.000 0.000 0.235 71 K C 0.549 177.158 176.600 0.016 0.000 1.035 71 K CA -0.388 55.897 56.287 -0.003 0.000 0.868 71 K CB 1.156 33.648 32.500 -0.013 0.000 1.232 71 K HN 0.915 nan 8.250 nan 0.000 0.459 72 G N 0.653 109.454 108.800 0.003 0.000 2.757 72 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.638 72 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.638 72 G C 0.368 175.269 174.900 0.002 0.000 1.344 72 G CA 0.021 45.124 45.100 0.006 0.000 0.855 72 G HN 0.537 nan 8.290 nan 0.000 0.537 73 E N 0.487 120.688 120.200 0.002 0.000 2.150 73 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 73 E C 2.278 178.879 176.600 0.002 0.000 0.985 73 E CA 1.594 57.992 56.400 -0.003 0.000 0.814 73 E CB -0.113 29.585 29.700 -0.002 0.000 0.752 73 E HN 0.816 nan 8.360 nan 0.000 0.466 74 E N 0.839 121.045 120.200 0.010 0.000 2.333 74 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 74 E C 1.569 178.182 176.600 0.021 0.000 1.007 74 E CA 1.363 57.773 56.400 0.016 0.000 0.845 74 E CB -0.067 29.647 29.700 0.023 0.000 0.766 74 E HN 0.172 nan 8.360 nan 0.000 0.507 75 S N -0.662 115.051 115.700 0.021 0.000 2.554 75 S HA 0.146 4.615 4.470 -0.000 0.000 0.226 75 S C 1.510 176.111 174.600 0.002 0.000 0.980 75 S CA -0.439 57.777 58.200 0.026 0.000 0.939 75 S CB 0.014 63.239 63.200 0.042 0.000 0.832 75 S HN 0.176 nan 8.310 nan 0.000 0.486 76 I N 2.171 122.735 120.570 -0.011 0.000 2.394 76 I HA 0.183 4.353 4.170 -0.000 0.000 0.251 76 I C 2.029 178.122 176.117 -0.040 0.000 1.136 76 I CA 1.211 62.492 61.300 -0.031 0.000 1.425 76 I CB -0.180 37.800 38.000 -0.032 0.000 1.079 76 I HN 0.463 nan 8.210 nan 0.000 0.425 77 A N -0.836 121.969 122.820 -0.025 0.000 2.535 77 A HA 0.226 4.546 4.320 -0.000 0.000 0.273 77 A C 0.211 177.786 177.584 -0.015 0.000 1.267 77 A CA -0.406 51.614 52.037 -0.028 0.000 0.940 77 A CB -0.536 18.452 19.000 -0.020 0.000 1.101 77 A HN 0.198 nan 8.150 nan 0.000 0.521 78 D N 1.950 122.347 120.400 -0.005 0.000 2.488 78 D HA 0.197 4.837 4.640 -0.000 0.000 0.238 78 D C 1.050 177.355 176.300 0.009 0.000 1.138 78 D CA 0.730 54.740 54.000 0.016 0.000 0.873 78 D CB 1.032 41.854 40.800 0.037 0.000 1.183 78 D HN 0.454 nan 8.370 nan 0.000 0.458 79 S N 0.479 116.200 115.700 0.035 0.000 2.624 79 S HA 0.109 4.578 4.470 -0.000 0.000 0.263 79 S C 1.443 176.056 174.600 0.021 0.000 1.287 79 S CA 0.007 58.233 58.200 0.044 0.000 0.990 79 S CB 1.141 64.412 63.200 0.120 0.000 0.950 79 S HN 0.401 nan 8.310 nan 0.000 0.561 80 S N 0.016 115.688 115.700 -0.046 0.000 2.442 80 S HA -0.166 4.303 4.470 -0.000 0.000 0.236 80 S C 1.501 176.015 174.600 -0.144 0.000 1.007 80 S CA 0.900 59.024 58.200 -0.126 0.000 0.965 80 S CB -1.053 62.023 63.200 -0.208 0.000 0.773 80 S HN 0.832 nan 8.310 nan 0.000 0.504 81 H N 0.184 119.255 119.070 0.002 0.000 2.489 81 H HA 0.063 4.618 4.556 -0.001 0.000 0.293 81 H C 1.956 177.298 175.328 0.022 0.000 1.066 81 H CA 1.599 57.651 56.048 0.006 0.000 1.305 81 H CB -0.273 29.487 29.762 -0.004 0.000 1.386 81 H HN 0.465 nan 8.280 nan 0.000 0.551 82 M N 0.691 120.374 119.600 0.138 0.000 2.175 82 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 82 M C 2.411 178.850 176.300 0.231 0.000 1.063 82 M CA 1.439 56.828 55.300 0.149 0.000 1.119 82 M CB -0.603 32.094 32.600 0.161 0.000 1.377 82 M HN 0.166 nan 8.290 nan 0.000 0.415 83 G N -1.652 107.243 108.800 0.159 0.000 2.432 83 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 83 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 83 G C 1.408 176.382 174.900 0.123 0.000 1.135 83 G CA 1.366 46.551 45.100 0.143 0.000 0.767 83 G HN 0.503 nan 8.290 nan 0.000 0.550 84 T N 0.660 115.257 114.554 0.072 0.000 2.812 84 T HA -0.055 4.294 4.350 -0.000 0.000 0.264 84 T C 2.583 177.316 174.700 0.055 0.000 1.042 84 T CA 0.989 63.120 62.100 0.051 0.000 1.140 84 T CB -0.160 68.733 68.868 0.042 0.000 0.870 84 T HN 0.063 nan 8.240 nan 0.000 0.445 85 V N -0.015 119.926 119.914 0.045 0.000 2.287 85 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 85 V C 2.073 178.123 176.094 -0.073 0.000 1.053 85 V CA 1.526 63.797 62.300 -0.048 0.000 1.027 85 V CB -0.734 31.014 31.823 -0.125 0.000 0.646 85 V HN 0.595 nan 8.190 nan 0.000 0.447 86 W N 0.516 121.802 121.300 -0.024 0.000 2.363 86 W HA -0.065 4.595 4.660 -0.001 0.000 0.296 86 W C 2.518 178.993 176.519 -0.072 0.000 1.212 86 W CA 1.290 58.614 57.345 -0.036 0.000 1.260 86 W CB -0.802 28.642 29.460 -0.028 0.000 1.131 86 W HN 0.309 nan 8.180 nan 0.000 0.530 87 G N 0.038 108.930 108.800 0.154 0.000 2.469 87 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 87 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 87 G C 1.417 176.309 174.900 -0.014 0.000 1.150 87 G CA 1.712 46.827 45.100 0.024 0.000 0.763 87 G HN 0.154 nan 8.290 nan 0.000 0.561 88 V N 0.438 120.347 119.914 -0.008 0.000 2.295 88 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 88 V C 3.037 179.113 176.094 -0.031 0.000 1.049 88 V CA 1.625 63.908 62.300 -0.028 0.000 1.024 88 V CB -0.573 31.229 31.823 -0.036 0.000 0.648 88 V HN 0.257 nan 8.190 nan 0.000 0.447 89 V N 0.710 120.608 119.914 -0.026 0.000 2.287 89 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 89 V C 2.275 178.386 176.094 0.028 0.000 1.053 89 V CA 2.247 64.543 62.300 -0.007 0.000 1.027 89 V CB -0.835 30.969 31.823 -0.032 0.000 0.646 89 V HN 0.579 nan 8.190 nan 0.000 0.447 90 N N 0.201 118.916 118.700 0.023 0.000 2.331 90 N HA -0.033 4.707 4.740 -0.000 0.000 0.180 90 N C 1.801 177.224 175.510 -0.144 0.000 1.019 90 N CA 1.372 54.366 53.050 -0.093 0.000 0.881 90 N CB -0.318 37.953 38.487 -0.360 0.000 0.972 90 N HN 0.502 nan 8.380 nan 0.000 0.435 91 A N 1.127 123.881 122.820 -0.110 0.000 1.898 91 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 91 A C 2.187 179.733 177.584 -0.063 0.000 1.181 91 A CA 1.534 53.515 52.037 -0.093 0.000 0.620 91 A CB -0.521 18.432 19.000 -0.079 0.000 0.819 91 A HN 0.387 nan 8.150 nan 0.000 0.442 92 E N 0.131 120.303 120.200 -0.046 0.000 2.051 92 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 92 E C 1.948 178.546 176.600 -0.003 0.000 0.991 92 E CA 1.672 58.051 56.400 -0.034 0.000 0.799 92 E CB -0.157 29.534 29.700 -0.015 0.000 0.748 92 E HN 0.580 nan 8.360 nan 0.000 0.449 93 K N -0.420 119.994 120.400 0.024 0.000 2.103 93 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 93 K C 2.245 178.892 176.600 0.078 0.000 1.048 93 K CA 1.771 58.096 56.287 0.063 0.000 0.930 93 K CB -0.145 32.412 32.500 0.094 0.000 0.716 93 K HN 0.181 nan 8.250 nan 0.000 0.444 94 T N 1.754 116.339 114.554 0.051 0.000 2.737 94 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 94 T C 1.726 176.511 174.700 0.142 0.000 1.038 94 T CA 1.031 63.176 62.100 0.075 0.000 1.144 94 T CB -0.205 68.671 68.868 0.014 0.000 0.866 94 T HN 0.091 nan 8.240 nan 0.000 0.434 95 L N 1.010 122.264 121.223 0.050 0.000 2.017 95 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 95 L C 2.115 178.999 176.870 0.024 0.000 1.073 95 L CA 1.731 56.572 54.840 0.001 0.000 0.745 95 L CB -0.643 41.318 42.059 -0.164 0.000 0.894 95 L HN 0.146 nan 8.230 nan 0.000 0.432 96 M N -0.656 118.963 119.600 0.031 0.000 2.446 96 M HA -0.033 4.447 4.480 -0.000 0.000 0.263 96 M C 2.019 178.377 176.300 0.097 0.000 1.066 96 M CA 1.276 56.608 55.300 0.053 0.000 1.087 96 M CB -1.611 31.022 32.600 0.056 0.000 1.406 96 M HN 0.460 nan 8.290 nan 0.000 0.459 97 A N -0.680 122.239 122.820 0.164 0.000 2.251 97 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 97 A C 1.617 179.354 177.584 0.256 0.000 1.187 97 A CA 0.803 52.988 52.037 0.247 0.000 0.823 97 A CB -0.563 18.639 19.000 0.335 0.000 0.846 97 A HN 0.610 nan 8.150 nan 0.000 0.486 98 G N -1.880 107.008 108.800 0.147 0.000 2.131 98 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 98 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 98 G C -0.164 174.656 174.900 -0.133 0.000 0.990 98 G CA -0.068 45.021 45.100 -0.018 0.000 0.671 98 G HN 0.327 nan 8.290 nan 0.000 0.521 99 F N 1.502 121.483 119.950 0.051 0.000 2.385 99 F HA 0.509 5.036 4.527 -0.000 0.000 0.360 99 F C 1.619 177.442 175.800 0.039 0.000 1.122 99 F CA 0.301 58.345 58.000 0.073 0.000 1.090 99 F CB 1.882 40.949 39.000 0.112 0.000 1.150 99 F HN 0.103 nan 8.300 nan 0.000 0.472 100 T N -2.413 112.232 114.554 0.150 0.000 2.990 100 T HA 0.167 4.517 4.350 -0.000 0.000 0.250 100 T C 0.485 175.255 174.700 0.117 0.000 1.041 100 T CA 0.094 62.246 62.100 0.087 0.000 1.010 100 T CB 0.183 69.078 68.868 0.046 0.000 1.003 100 T HN 0.391 nan 8.240 nan 0.000 0.499 101 T N 2.563 117.235 114.554 0.196 0.000 2.937 101 T HA 0.656 5.006 4.350 -0.000 0.000 0.297 101 T C -0.774 174.125 174.700 0.333 0.000 0.991 101 T CA -0.679 61.560 62.100 0.231 0.000 0.990 101 T CB 1.957 70.996 68.868 0.287 0.000 0.991 101 T HN 0.433 nan 8.240 nan 0.000 0.440 102 V N 1.210 121.228 119.914 0.173 0.000 3.001 102 V HA 0.758 4.877 4.120 -0.000 0.000 0.314 102 V C -0.511 175.484 176.094 -0.166 0.000 1.099 102 V CA -1.522 60.857 62.300 0.130 0.000 0.989 102 V CB 2.203 34.077 31.823 0.085 0.000 1.040 102 V HN 0.808 nan 8.190 nan 0.000 0.434 103 R N 2.252 122.619 120.500 -0.223 0.000 2.247 103 R HA 0.413 4.753 4.340 -0.000 0.000 0.329 103 R C -0.368 175.774 176.300 -0.263 0.000 1.014 103 R CA -0.276 55.588 56.100 -0.394 0.000 0.907 103 R CB 0.391 30.384 30.300 -0.512 0.000 1.146 103 R HN 0.964 nan 8.270 nan 0.000 0.499 104 N N 2.069 120.625 118.700 -0.240 0.000 2.470 104 N HA 0.019 4.759 4.740 -0.000 0.000 0.268 104 N C 0.057 175.403 175.510 -0.275 0.000 1.136 104 N CA -0.021 52.880 53.050 -0.249 0.000 0.961 104 N CB 1.443 39.834 38.487 -0.160 0.000 1.067 104 N HN 0.313 nan 8.380 nan 0.000 0.468 105 V N 2.053 121.710 119.914 -0.428 0.000 3.346 105 V HA 0.525 4.645 4.120 -0.000 0.000 0.309 105 V C 0.106 176.113 176.094 -0.144 0.000 1.457 105 V CA 0.365 62.438 62.300 -0.378 0.000 1.069 105 V CB -0.218 31.222 31.823 -0.638 0.000 0.944 105 V HN 0.801 nan 8.190 nan 0.000 0.449 106 G N 0.276 109.077 108.800 0.002 0.000 2.139 106 G HA2 0.656 4.616 3.960 -0.000 0.000 0.315 106 G HA3 0.656 4.616 3.960 -0.000 0.000 0.315 106 G C -1.025 173.959 174.900 0.141 0.000 1.599 106 G CA 0.345 45.527 45.100 0.138 0.000 0.960 106 G HN 0.736 nan 8.290 nan 0.000 0.615 107 A N 0.706 123.537 122.820 0.018 0.000 2.606 107 A HA 1.059 5.378 4.320 -0.000 0.000 0.293 107 A C -0.086 177.434 177.584 -0.107 0.000 1.082 107 A CA -0.003 52.018 52.037 -0.027 0.000 0.685 107 A CB 1.386 20.371 19.000 -0.025 0.000 1.284 107 A HN 2.418 nan 8.150 nan 0.000 0.408 108 A N 0.672 123.416 122.820 -0.126 0.000 2.295 108 A HA 0.671 4.990 4.320 -0.000 0.000 0.318 108 A C 0.538 177.983 177.584 -0.232 0.000 1.134 108 A CA -0.026 51.900 52.037 -0.185 0.000 0.827 108 A CB -0.010 18.902 19.000 -0.146 0.000 1.136 108 A HN 1.548 nan 8.150 nan 0.000 0.493 109 N N -0.570 117.941 118.700 -0.314 0.000 2.800 109 N HA -0.263 4.477 4.740 -0.000 0.000 0.250 109 N C -0.547 174.888 175.510 -0.124 0.000 1.078 109 N CA 1.704 54.616 53.050 -0.230 0.000 0.804 109 N CB -1.883 36.516 38.487 -0.146 0.000 1.135 109 N HN 0.990 nan 8.380 nan 0.000 0.565 110 Y N -3.308 116.960 120.300 -0.054 0.000 4.409 110 Y HA -0.312 4.238 4.550 -0.001 0.000 0.228 110 Y C 1.587 177.464 175.900 -0.037 0.000 1.108 110 Y CA 0.826 58.906 58.100 -0.033 0.000 1.955 110 Y CB -2.128 36.313 38.460 -0.031 0.000 1.615 110 Y HN 0.415 nan 8.280 nan 0.000 0.665 111 A N 0.365 123.189 122.820 0.007 0.000 2.015 111 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 111 A C 2.064 179.652 177.584 0.007 0.000 1.163 111 A CA 1.621 53.655 52.037 -0.005 0.000 0.646 111 A CB -0.347 18.621 19.000 -0.054 0.000 0.806 111 A HN 0.613 nan 8.150 nan 0.000 0.448 112 D N 0.595 120.998 120.400 0.005 0.000 2.117 112 D HA -0.167 4.472 4.640 -0.000 0.000 0.197 112 D C 1.895 178.210 176.300 0.024 0.000 0.987 112 D CA 1.860 55.861 54.000 0.002 0.000 0.829 112 D CB -1.357 39.436 40.800 -0.012 0.000 0.961 112 D HN 0.584 nan 8.370 nan 0.000 0.460 113 V N -0.500 119.456 119.914 0.070 0.000 2.515 113 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 113 V C 2.162 178.284 176.094 0.046 0.000 1.058 113 V CA 1.945 64.286 62.300 0.069 0.000 1.064 113 V CB -0.575 31.314 31.823 0.110 0.000 0.675 113 V HN 0.110 nan 8.190 nan 0.000 0.461 114 S N 0.434 116.163 115.700 0.049 0.000 2.368 114 S HA -0.096 4.373 4.470 -0.000 0.000 0.224 114 S C 1.923 176.534 174.600 0.020 0.000 1.029 114 S CA 1.660 59.881 58.200 0.035 0.000 0.988 114 S CB -0.218 63.005 63.200 0.039 0.000 0.838 114 S HN 0.547 nan 8.310 nan 0.000 0.462 115 V N 2.049 121.970 119.914 0.010 0.000 2.358 115 V HA -0.122 3.997 4.120 -0.000 0.000 0.246 115 V C 2.510 178.599 176.094 -0.009 0.000 1.047 115 V CA 1.664 63.961 62.300 -0.004 0.000 1.035 115 V CB -0.635 31.178 31.823 -0.016 0.000 0.658 115 V HN 0.395 nan 8.190 nan 0.000 0.452 116 R N 0.342 120.837 120.500 -0.008 0.000 2.083 116 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 116 R C 1.995 178.294 176.300 -0.002 0.000 1.137 116 R CA 2.349 58.442 56.100 -0.011 0.000 0.951 116 R CB -0.438 29.855 30.300 -0.012 0.000 0.851 116 R HN 0.479 nan 8.270 nan 0.000 0.434 117 D N 0.289 120.693 120.400 0.007 0.000 2.144 117 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 117 D C 1.732 178.038 176.300 0.010 0.000 0.984 117 D CA 1.449 55.456 54.000 0.010 0.000 0.834 117 D CB -0.267 40.542 40.800 0.016 0.000 0.955 117 D HN 0.410 nan 8.370 nan 0.000 0.465 118 A N 0.460 123.285 122.820 0.009 0.000 1.933 118 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 118 A C 2.320 179.908 177.584 0.007 0.000 1.175 118 A CA 0.820 52.863 52.037 0.009 0.000 0.628 118 A CB -0.627 18.377 19.000 0.007 0.000 0.814 118 A HN 0.191 nan 8.150 nan 0.000 0.444 119 I N -0.842 119.728 120.570 -0.000 0.000 2.202 119 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 119 I C 2.612 178.736 176.117 0.011 0.000 1.091 119 I CA 1.454 62.751 61.300 -0.004 0.000 1.368 119 I CB -0.275 37.711 38.000 -0.023 0.000 1.058 119 I HN 0.393 nan 8.210 nan 0.000 0.410 120 E N 1.433 121.639 120.200 0.010 0.000 2.118 120 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 120 E C 2.102 178.717 176.600 0.024 0.000 0.992 120 E CA 1.326 57.736 56.400 0.018 0.000 0.804 120 E CB 0.050 29.758 29.700 0.012 0.000 0.741 120 E HN 0.443 nan 8.360 nan 0.000 0.458 121 R N -1.146 119.367 120.500 0.022 0.000 2.313 121 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 121 R C 1.302 177.620 176.300 0.030 0.000 0.958 121 R CA 0.518 56.632 56.100 0.024 0.000 1.047 121 R CB 0.171 30.482 30.300 0.019 0.000 0.955 121 R HN 0.255 nan 8.270 nan 0.000 0.481 122 G N 0.420 109.243 108.800 0.038 0.000 2.160 122 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 122 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 122 G C 0.725 175.651 174.900 0.043 0.000 1.008 122 G CA 0.349 45.480 45.100 0.052 0.000 0.724 122 G HN 0.211 nan 8.290 nan 0.000 0.514 123 V N 0.109 120.041 119.914 0.030 0.000 2.379 123 V HA 0.191 4.311 4.120 -0.000 0.000 0.245 123 V C 1.603 177.710 176.094 0.022 0.000 1.044 123 V CA 2.126 64.440 62.300 0.022 0.000 1.036 123 V CB -0.445 31.387 31.823 0.015 0.000 0.664 123 V HN 0.820 nan 8.190 nan 0.000 0.453 124 I N -3.069 117.512 120.570 0.019 0.000 3.042 124 I HA 0.597 4.766 4.170 -0.000 0.000 0.310 124 I C -1.075 175.047 176.117 0.009 0.000 1.117 124 I CA -1.055 60.252 61.300 0.012 0.000 1.003 124 I CB 2.005 40.001 38.000 -0.006 0.000 1.228 124 I HN -0.141 nan 8.210 nan 0.000 0.443 125 N N 1.996 120.694 118.700 -0.004 0.000 2.499 125 N HA 0.768 5.508 4.740 -0.000 0.000 0.281 125 N C -0.131 175.301 175.510 -0.131 0.000 1.098 125 N CA -0.148 52.856 53.050 -0.077 0.000 0.979 125 N CB 1.713 40.163 38.487 -0.062 0.000 1.121 125 N HN 1.060 nan 8.380 nan 0.000 0.466 126 G N 0.732 109.410 108.800 -0.203 0.000 2.349 126 G HA2 0.313 4.273 3.960 -0.000 0.000 0.294 126 G HA3 0.313 4.273 3.960 -0.000 0.000 0.294 126 G C -3.289 171.520 174.900 -0.152 0.000 1.380 126 G CA -0.715 44.293 45.100 -0.153 0.000 0.811 126 G HN 0.289 nan 8.290 nan 0.000 0.519 127 P HA 0.304 nan 4.420 nan 0.000 0.274 127 P C 0.037 177.324 177.300 -0.021 0.000 1.246 127 P CA 0.054 63.136 63.100 -0.030 0.000 0.795 127 P CB 0.554 32.278 31.700 0.040 0.000 1.006 128 T N 2.291 116.849 114.554 0.007 0.000 2.817 128 T HA 0.205 4.555 4.350 -0.000 0.000 0.295 128 T C 0.567 175.261 174.700 -0.010 0.000 0.958 128 T CA 0.390 62.494 62.100 0.006 0.000 1.157 128 T CB -0.586 68.300 68.868 0.030 0.000 0.898 128 T HN 0.245 nan 8.240 nan 0.000 0.536 129 M N 3.878 123.455 119.600 -0.039 0.000 2.264 129 M HA 0.416 4.896 4.480 -0.000 0.000 0.352 129 M C -0.383 175.851 176.300 -0.109 0.000 1.173 129 M CA -0.546 54.708 55.300 -0.077 0.000 1.075 129 M CB 1.299 33.857 32.600 -0.070 0.000 1.621 129 M HN 0.292 nan 8.290 nan 0.000 0.457 130 L N 4.434 125.539 121.223 -0.196 0.000 2.280 130 L HA 0.570 4.910 4.340 -0.000 0.000 0.287 130 L C -0.474 176.288 176.870 -0.180 0.000 1.023 130 L CA -0.954 53.760 54.840 -0.210 0.000 0.819 130 L CB 1.166 43.008 42.059 -0.361 0.000 1.212 130 L HN 0.525 nan 8.230 nan 0.000 0.420 131 V N 0.226 120.079 119.914 -0.102 0.000 2.769 131 V HA 0.538 4.657 4.120 -0.000 0.000 0.312 131 V C 0.658 176.731 176.094 -0.035 0.000 1.058 131 V CA -0.171 62.087 62.300 -0.071 0.000 0.952 131 V CB 1.712 33.517 31.823 -0.030 0.000 1.019 131 V HN 0.799 nan 8.190 nan 0.000 0.445 132 S N 1.476 117.158 115.700 -0.030 0.000 2.502 132 S HA 0.514 4.983 4.470 -0.000 0.000 0.215 132 S C 1.219 175.849 174.600 0.050 0.000 1.009 132 S CA 0.634 58.834 58.200 0.001 0.000 0.908 132 S CB -0.351 62.835 63.200 -0.023 0.000 0.801 132 S HN 2.579 nan 8.310 nan 0.000 0.505 133 G N 1.898 110.727 108.800 0.049 0.000 2.645 133 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 133 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 133 G C -3.147 171.708 174.900 -0.074 0.000 1.331 133 G CA -0.555 44.557 45.100 0.020 0.000 0.890 133 G HN 0.468 nan 8.290 nan 0.000 0.572 134 P HA 0.484 nan 4.420 nan 0.000 0.271 134 P C 0.246 177.548 177.300 0.004 0.000 1.220 134 P CA 0.725 63.763 63.100 -0.103 0.000 0.768 134 P CB 0.897 32.506 31.700 -0.152 0.000 0.848 135 A N 4.590 127.427 122.820 0.029 0.000 2.445 135 A HA 0.312 4.631 4.320 -0.000 0.000 0.242 135 A C 0.067 177.724 177.584 0.122 0.000 1.075 135 A CA -0.253 51.835 52.037 0.085 0.000 0.777 135 A CB -0.290 18.756 19.000 0.077 0.000 1.013 135 A HN 0.499 nan 8.150 nan 0.000 0.493 136 L N 1.926 123.276 121.223 0.212 0.000 2.312 136 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 136 L C 0.694 177.808 176.870 0.406 0.000 1.070 136 L CA -0.189 54.813 54.840 0.270 0.000 0.805 136 L CB 1.052 43.260 42.059 0.248 0.000 1.174 136 L HN 0.854 nan 8.230 nan 0.000 0.434 137 G N 2.136 111.105 108.800 0.282 0.000 2.684 137 G HA2 0.589 4.548 3.960 -0.000 0.000 0.290 137 G HA3 0.589 4.548 3.960 -0.000 0.000 0.290 137 G C -0.870 173.872 174.900 -0.262 0.000 1.425 137 G CA -0.828 44.293 45.100 0.034 0.000 0.822 137 G HN 0.653 nan 8.290 nan 0.000 0.482 138 I N -1.650 118.533 120.570 -0.645 0.000 3.079 138 I HA 0.530 4.700 4.170 -0.000 0.000 0.295 138 I C 0.413 176.400 176.117 -0.217 0.000 1.094 138 I CA -0.517 60.506 61.300 -0.461 0.000 1.295 138 I CB 0.683 38.377 38.000 -0.510 0.000 1.443 138 I HN 0.306 nan 8.210 nan 0.000 0.607 139 T N 3.811 118.279 114.554 -0.144 0.000 2.831 139 T HA 0.301 4.651 4.350 -0.000 0.000 0.291 139 T C 1.030 175.676 174.700 -0.090 0.000 0.981 139 T CA 1.144 63.187 62.100 -0.096 0.000 1.174 139 T CB 0.080 68.910 68.868 -0.063 0.000 0.929 139 T HN 1.219 nan 8.240 nan 0.000 0.532 140 G N 2.889 111.641 108.800 -0.079 0.000 2.143 140 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.249 140 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.249 140 G C 0.522 175.382 174.900 -0.067 0.000 0.981 140 G CA -0.127 44.937 45.100 -0.060 0.000 0.665 140 G HN 1.111 nan 8.290 nan 0.000 0.528 141 G N -1.593 107.150 108.800 -0.096 0.000 2.588 141 G HA2 0.442 4.402 3.960 -0.000 0.000 0.278 141 G HA3 0.442 4.402 3.960 -0.000 0.000 0.278 141 G C 0.655 175.522 174.900 -0.054 0.000 1.307 141 G CA 0.581 45.637 45.100 -0.074 0.000 1.016 141 G HN 0.608 nan 8.290 nan 0.000 0.503 142 H N -1.412 117.597 119.070 -0.101 0.000 2.387 142 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 142 H C 2.264 177.454 175.328 -0.231 0.000 1.099 142 H CA 2.131 58.088 56.048 -0.153 0.000 1.315 142 H CB -0.260 29.411 29.762 -0.152 0.000 1.380 142 H HN 0.278 nan 8.280 nan 0.000 0.513 143 c N 0.457 118.909 118.600 -0.247 0.000 2.468 143 c HA 0.019 4.588 4.570 -0.000 0.000 0.277 143 c C 0.941 174.859 174.090 -0.288 0.000 1.400 143 c CA 0.085 56.253 56.329 -0.268 0.000 1.770 143 c CB -0.688 41.791 42.510 -0.051 0.000 1.905 143 c HN 0.579 nan 8.230 nan 0.000 0.519 144 D N -0.476 119.778 120.400 -0.243 0.000 2.313 144 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 144 D C -0.613 175.508 176.300 -0.298 0.000 1.094 144 D CA 0.154 54.044 54.000 -0.183 0.000 0.925 144 D CB 0.432 41.158 40.800 -0.122 0.000 1.188 144 D HN 0.397 nan 8.370 nan 0.000 0.430 145 H N 1.838 120.881 119.070 -0.044 0.000 2.641 145 H HA 0.334 4.890 4.556 -0.000 0.000 0.295 145 H C -0.117 175.241 175.328 0.050 0.000 1.070 145 H CA -0.517 55.541 56.048 0.018 0.000 1.257 145 H CB 0.513 30.340 29.762 0.108 0.000 1.393 145 H HN 0.161 nan 8.280 nan 0.000 0.464 146 N N 4.082 122.814 118.700 0.053 0.000 2.558 146 N HA 0.049 4.789 4.740 -0.000 0.000 0.281 146 N C 0.130 175.659 175.510 0.031 0.000 1.219 146 N CA 0.109 53.182 53.050 0.038 0.000 0.942 146 N CB 0.566 39.051 38.487 -0.003 0.000 1.241 146 N HN 0.475 nan 8.380 nan 0.000 0.511 147 L N -0.494 120.753 121.223 0.041 0.000 2.664 147 L HA 0.334 4.673 4.340 -0.000 0.000 0.233 147 L C 0.413 177.245 176.870 -0.064 0.000 1.113 147 L CA 0.480 55.311 54.840 -0.015 0.000 0.896 147 L CB 0.359 42.402 42.059 -0.026 0.000 1.163 147 L HN 0.131 nan 8.230 nan 0.000 0.497 148 L N -0.162 121.028 121.223 -0.056 0.000 2.331 148 L HA 0.453 4.792 4.340 -0.000 0.000 0.275 148 L C -1.883 174.996 176.870 0.015 0.000 1.022 148 L CA -1.970 52.786 54.840 -0.140 0.000 0.812 148 L CB 1.163 43.051 42.059 -0.285 0.000 1.257 148 L HN -0.138 nan 8.230 nan 0.000 0.435 149 P HA 0.037 nan 4.420 nan 0.000 0.269 149 P C -2.058 175.385 177.300 0.240 0.000 1.211 149 P CA -0.836 62.380 63.100 0.193 0.000 0.781 149 P CB -0.025 31.852 31.700 0.296 0.000 0.877 150 P HA -0.114 nan 4.420 nan 0.000 0.226 150 P C 0.847 178.215 177.300 0.114 0.000 1.153 150 P CA 1.169 64.340 63.100 0.119 0.000 0.777 150 P CB 0.261 32.002 31.700 0.069 0.000 0.794 151 E N -0.636 119.627 120.200 0.105 0.000 2.153 151 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 151 E C 1.611 178.173 176.600 -0.063 0.000 0.988 151 E CA 1.092 57.482 56.400 -0.017 0.000 0.811 151 E CB -0.899 28.734 29.700 -0.112 0.000 0.746 151 E HN 0.295 nan 8.360 nan 0.000 0.466 152 F N 0.240 120.211 119.950 0.035 0.000 2.325 152 F HA -0.009 4.518 4.527 -0.000 0.000 0.299 152 F C 0.934 176.782 175.800 0.080 0.000 1.090 152 F CA 0.833 58.864 58.000 0.051 0.000 1.392 152 F CB -0.379 38.651 39.000 0.050 0.000 1.053 152 F HN -0.050 nan 8.300 nan 0.000 0.521 153 N N -0.783 118.062 118.700 0.243 0.000 2.727 153 N HA -0.323 4.416 4.740 -0.000 0.000 0.249 153 N C -0.566 175.055 175.510 0.185 0.000 1.048 153 N CA 0.069 53.215 53.050 0.160 0.000 0.714 153 N CB -1.347 37.194 38.487 0.089 0.000 0.959 153 N HN 0.367 nan 8.380 nan 0.000 0.544 154 Y N 0.463 120.828 120.300 0.108 0.000 2.365 154 Y HA 0.495 5.045 4.550 -0.001 0.000 0.340 154 Y C -0.212 175.713 175.900 0.041 0.000 1.016 154 Y CA -0.251 57.890 58.100 0.068 0.000 1.196 154 Y CB 0.802 39.288 38.460 0.043 0.000 1.167 154 Y HN 0.084 nan 8.280 nan 0.000 0.509 155 S N 4.157 119.508 115.700 -0.582 0.000 2.500 155 S HA 0.448 4.917 4.470 -0.000 0.000 0.301 155 S C -0.629 173.441 174.600 -0.884 0.000 1.092 155 S CA -0.851 57.006 58.200 -0.572 0.000 1.030 155 S CB 1.110 64.163 63.200 -0.246 0.000 1.031 155 S HN 0.837 nan 8.310 nan 0.000 0.483 156 S N 1.663 117.000 115.700 -0.605 0.000 2.626 156 S HA 0.260 4.730 4.470 -0.000 0.000 0.257 156 S C 1.065 175.568 174.600 -0.162 0.000 1.288 156 S CA -0.490 57.511 58.200 -0.332 0.000 0.980 156 S CB 0.276 63.516 63.200 0.067 0.000 0.975 156 S HN 0.804 nan 8.310 nan 0.000 0.577 157 E N 0.700 120.855 120.200 -0.075 0.000 2.085 157 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 157 E C 1.704 178.292 176.600 -0.019 0.000 0.994 157 E CA 1.207 57.577 56.400 -0.051 0.000 0.801 157 E CB -0.708 28.948 29.700 -0.074 0.000 0.743 157 E HN 0.879 nan 8.360 nan 0.000 0.453 158 G N 0.011 108.807 108.800 -0.007 0.000 3.284 158 G HA2 0.110 4.070 3.960 -0.000 0.000 0.236 158 G HA3 0.110 4.070 3.960 -0.000 0.000 0.236 158 G C 0.087 175.018 174.900 0.052 0.000 1.158 158 G CA -0.301 44.821 45.100 0.036 0.000 0.774 158 G HN 0.001 nan 8.290 nan 0.000 0.545 159 V N 1.837 121.755 119.914 0.006 0.000 2.485 159 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 159 V C 0.417 176.533 176.094 0.037 0.000 1.022 159 V CA -0.143 62.156 62.300 -0.003 0.000 1.067 159 V CB 0.469 32.255 31.823 -0.063 0.000 0.967 159 V HN 0.256 nan 8.190 nan 0.000 0.479 160 V N 1.685 121.650 119.914 0.085 0.000 2.876 160 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 160 V C -0.383 175.791 176.094 0.133 0.000 1.085 160 V CA -0.691 61.682 62.300 0.122 0.000 0.945 160 V CB 2.563 34.483 31.823 0.162 0.000 1.017 160 V HN 0.674 nan 8.190 nan 0.000 0.428 161 D N 1.832 122.296 120.400 0.106 0.000 2.636 161 D HA 0.271 4.911 4.640 -0.000 0.000 0.270 161 D C 0.175 176.531 176.300 0.094 0.000 1.430 161 D CA 0.619 54.668 54.000 0.083 0.000 0.796 161 D CB 1.351 42.168 40.800 0.028 0.000 1.117 161 D HN 0.902 nan 8.370 nan 0.000 0.480 162 S N -0.925 114.839 115.700 0.107 0.000 2.565 162 S HA 0.457 4.926 4.470 -0.000 0.000 0.269 162 S C -2.606 172.006 174.600 0.020 0.000 1.153 162 S CA -0.960 57.289 58.200 0.081 0.000 0.835 162 S CB 2.693 65.962 63.200 0.115 0.000 1.122 162 S HN -0.349 nan 8.310 nan 0.000 0.462 163 P HA 0.011 nan 4.420 nan 0.000 0.216 163 P C 0.576 177.677 177.300 -0.332 0.000 1.150 163 P CA 1.295 64.216 63.100 -0.299 0.000 0.837 163 P CB -0.072 31.346 31.700 -0.471 0.000 0.786 164 W N -0.085 121.208 121.300 -0.013 0.000 2.476 164 W HA 0.021 4.681 4.660 -0.000 0.000 0.281 164 W C 2.318 178.837 176.519 0.001 0.000 1.230 164 W CA 0.438 57.778 57.345 -0.008 0.000 1.287 164 W CB -0.554 28.905 29.460 -0.002 0.000 1.108 164 W HN 0.020 nan 8.180 nan 0.000 0.567 165 E N 0.354 120.673 120.200 0.199 0.000 2.072 165 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 165 E C 2.344 178.995 176.600 0.085 0.000 0.985 165 E CA 1.232 57.712 56.400 0.132 0.000 0.801 165 E CB -0.319 29.448 29.700 0.111 0.000 0.750 165 E HN 0.224 nan 8.360 nan 0.000 0.452 166 A N 1.180 124.018 122.820 0.030 0.000 1.902 166 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 166 A C 2.082 179.632 177.584 -0.055 0.000 1.181 166 A CA 1.380 53.391 52.037 -0.044 0.000 0.623 166 A CB -0.330 18.562 19.000 -0.180 0.000 0.818 166 A HN 0.001 nan 8.150 nan 0.000 0.443 167 R N -0.031 120.437 120.500 -0.052 0.000 2.083 167 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 167 R C 2.234 178.574 176.300 0.066 0.000 1.137 167 R CA 2.106 58.202 56.100 -0.006 0.000 0.951 167 R CB -0.367 29.966 30.300 0.054 0.000 0.851 167 R HN 0.620 nan 8.270 nan 0.000 0.434 168 K N -0.908 119.553 120.400 0.100 0.000 2.103 168 K HA -0.120 4.199 4.320 -0.000 0.000 0.204 168 K C 1.849 178.490 176.600 0.068 0.000 1.052 168 K CA 1.405 57.749 56.287 0.094 0.000 0.945 168 K CB -0.054 32.511 32.500 0.108 0.000 0.722 168 K HN 0.037 nan 8.250 nan 0.000 0.443 169 M N 0.528 120.168 119.600 0.068 0.000 2.229 169 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 169 M C 1.608 177.949 176.300 0.068 0.000 1.063 169 M CA 1.208 56.556 55.300 0.080 0.000 1.114 169 M CB 0.047 32.697 32.600 0.083 0.000 1.387 169 M HN -0.043 nan 8.290 nan 0.000 0.420 170 V N 0.029 119.964 119.914 0.035 0.000 2.295 170 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 170 V C 2.350 178.432 176.094 -0.020 0.000 1.049 170 V CA 2.000 64.312 62.300 0.020 0.000 1.024 170 V CB -0.672 31.157 31.823 0.011 0.000 0.648 170 V HN 0.446 nan 8.190 nan 0.000 0.447 171 R N -0.114 120.370 120.500 -0.027 0.000 2.096 171 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 171 R C 2.444 178.669 176.300 -0.126 0.000 1.127 171 R CA 1.590 57.625 56.100 -0.109 0.000 0.968 171 R CB -0.313 29.967 30.300 -0.033 0.000 0.861 171 R HN 0.440 nan 8.270 nan 0.000 0.440 172 K N 0.357 120.733 120.400 -0.039 0.000 2.062 172 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 172 K C 1.572 178.172 176.600 -0.000 0.000 1.051 172 K CA 1.199 57.469 56.287 -0.027 0.000 0.941 172 K CB 0.091 32.665 32.500 0.123 0.000 0.719 172 K HN 0.060 nan 8.250 nan 0.000 0.440 173 N N 1.044 119.811 118.700 0.111 0.000 2.069 173 N HA -0.175 4.564 4.740 -0.000 0.000 0.191 173 N C 1.739 177.262 175.510 0.022 0.000 1.031 173 N CA 1.000 54.169 53.050 0.199 0.000 0.852 173 N CB -0.237 38.369 38.487 0.198 0.000 1.018 173 N HN 0.192 nan 8.380 nan 0.000 0.423 174 R N 1.321 121.773 120.500 -0.080 0.000 2.081 174 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 174 R C 2.008 178.175 176.300 -0.220 0.000 1.131 174 R CA 1.286 57.294 56.100 -0.153 0.000 0.960 174 R CB -0.088 30.050 30.300 -0.270 0.000 0.856 174 R HN 0.212 nan 8.270 nan 0.000 0.436 175 K N -0.294 119.909 120.400 -0.328 0.000 2.032 175 K HA -0.192 4.127 4.320 -0.000 0.000 0.209 175 K C 1.040 177.288 176.600 -0.586 0.000 1.048 175 K CA 1.696 57.679 56.287 -0.507 0.000 0.927 175 K CB -0.147 31.923 32.500 -0.717 0.000 0.712 175 K HN 0.303 nan 8.250 nan 0.000 0.441 176 Y N -0.514 119.586 120.300 -0.333 0.000 2.470 176 Y HA 0.202 4.751 4.550 -0.000 0.000 0.284 176 Y C 0.974 176.691 175.900 -0.305 0.000 1.188 176 Y CA -0.010 57.794 58.100 -0.493 0.000 1.269 176 Y CB 1.009 38.760 38.460 -1.181 0.000 1.094 176 Y HN 0.398 nan 8.280 nan 0.000 0.518 177 G N 0.102 108.852 108.800 -0.082 0.000 2.131 177 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 177 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 177 G C 0.119 175.036 174.900 0.029 0.000 1.000 177 G CA -0.295 44.793 45.100 -0.019 0.000 0.680 177 G HN 0.549 nan 8.290 nan 0.000 0.514 178 A N -0.140 122.712 122.820 0.054 0.000 2.407 178 A HA 0.586 4.906 4.320 -0.000 0.000 0.248 178 A C 1.161 178.762 177.584 0.027 0.000 1.082 178 A CA 0.696 52.776 52.037 0.072 0.000 0.785 178 A CB 0.395 19.463 19.000 0.113 0.000 1.020 178 A HN 0.225 nan 8.150 nan 0.000 0.489 179 D N 0.267 120.676 120.400 0.014 0.000 2.201 179 D HA 0.113 4.753 4.640 -0.000 0.000 0.209 179 D C 0.725 177.034 176.300 0.015 0.000 0.961 179 D CA 1.310 55.311 54.000 0.002 0.000 0.861 179 D CB 0.032 40.814 40.800 -0.029 0.000 0.997 179 D HN 0.624 nan 8.370 nan 0.000 0.486 180 L N -2.107 119.123 121.223 0.011 0.000 2.277 180 L HA 0.556 4.895 4.340 -0.000 0.000 0.254 180 L C -0.753 176.143 176.870 0.043 0.000 1.044 180 L CA -0.996 53.862 54.840 0.029 0.000 0.842 180 L CB 1.959 44.021 42.059 0.006 0.000 1.422 180 L HN -0.338 nan 8.230 nan 0.000 0.422 184 c N 2.745 121.642 118.600 0.495 0.000 2.303 184 c HA 0.722 5.292 4.570 -0.000 0.000 0.341 184 c C 1.320 175.732 174.090 0.537 0.000 1.244 184 c CA 0.469 57.044 56.329 0.410 0.000 1.765 184 c CB -0.030 42.665 42.510 0.309 0.000 2.379 184 c HN 0.977 nan 8.230 nan 0.000 0.530 185 A N 2.859 125.881 122.820 0.336 0.000 2.197 185 A HA 0.323 4.642 4.320 -0.000 0.000 0.210 185 A C 1.004 178.727 177.584 0.231 0.000 1.180 185 A CA 0.783 53.038 52.037 0.362 0.000 0.846 185 A CB 0.028 19.145 19.000 0.194 0.000 0.884 185 A HN 0.829 nan 8.150 nan 0.000 0.487 186 T N -4.393 110.273 114.554 0.186 0.000 2.838 186 T HA 0.613 4.962 4.350 -0.000 0.000 0.292 186 T C 0.478 175.297 174.700 0.198 0.000 1.113 186 T CA -0.123 62.059 62.100 0.137 0.000 1.008 186 T CB 1.011 69.915 68.868 0.061 0.000 1.259 186 T HN 0.601 nan 8.240 nan 0.000 0.520 187 G N -1.163 107.723 108.800 0.144 0.000 2.667 187 G HA2 0.546 4.506 3.960 -0.000 0.000 0.250 187 G HA3 0.546 4.506 3.960 -0.000 0.000 0.250 187 G C 0.194 175.172 174.900 0.130 0.000 1.212 187 G CA -0.235 44.946 45.100 0.136 0.000 0.874 187 G HN 1.073 nan 8.290 nan 0.000 0.561 188 G N -2.181 106.581 108.800 -0.063 0.000 2.818 188 G HA2 0.452 4.412 3.960 -0.000 0.000 0.286 188 G HA3 0.452 4.412 3.960 -0.000 0.000 0.286 188 G C 0.613 175.437 174.900 -0.127 0.000 1.364 188 G CA -0.013 44.923 45.100 -0.274 0.000 0.938 188 G HN 0.543 nan 8.290 nan 0.000 0.490 189 V N 0.774 120.585 119.914 -0.171 0.000 2.283 189 V HA -0.085 4.035 4.120 -0.000 0.000 0.243 189 V C 2.672 178.754 176.094 -0.020 0.000 1.039 189 V CA 1.335 63.554 62.300 -0.136 0.000 1.016 189 V CB -0.369 31.334 31.823 -0.200 0.000 0.650 189 V HN 0.543 nan 8.190 nan 0.000 0.449 190 M N 0.651 120.285 119.600 0.057 0.000 2.562 190 M HA 0.083 4.563 4.480 -0.000 0.000 0.257 190 M C 1.142 177.457 176.300 0.025 0.000 1.099 190 M CA 0.473 55.798 55.300 0.042 0.000 1.099 190 M CB -1.030 31.591 32.600 0.036 0.000 1.427 190 M HN 0.551 nan 8.290 nan 0.000 0.489 191 S N 0.668 116.418 115.700 0.083 0.000 2.632 191 S HA 0.493 4.963 4.470 -0.000 0.000 0.271 191 S C 0.146 174.747 174.600 0.001 0.000 1.260 191 S CA -0.868 57.328 58.200 -0.006 0.000 1.010 191 S CB 2.080 65.274 63.200 -0.011 0.000 0.965 191 S HN 0.340 nan 8.310 nan 0.000 0.534 192 R N 0.966 121.451 120.500 -0.026 0.000 2.349 192 R HA 0.193 4.533 4.340 -0.000 0.000 0.299 192 R C -0.254 176.040 176.300 -0.011 0.000 1.027 192 R CA -0.163 55.928 56.100 -0.016 0.000 0.958 192 R CB 0.100 30.390 30.300 -0.018 0.000 1.047 192 R HN 0.899 nan 8.270 nan 0.000 0.468 193 N N 1.928 120.626 118.700 -0.005 0.000 2.727 193 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 193 N C -1.782 173.730 175.510 0.004 0.000 1.040 193 N CA 1.484 54.533 53.050 -0.002 0.000 0.712 193 N CB -0.721 37.764 38.487 -0.004 0.000 0.912 193 N HN 0.790 nan 8.380 nan 0.000 0.545 194 T N -1.998 112.565 114.554 0.015 0.000 2.881 194 T HA 0.399 4.749 4.350 -0.000 0.000 0.290 194 T C -0.690 174.024 174.700 0.023 0.000 1.000 194 T CA -0.975 61.144 62.100 0.031 0.000 0.978 194 T CB 2.380 71.293 68.868 0.076 0.000 0.997 194 T HN 0.052 nan 8.240 nan 0.000 0.443 195 D N 2.292 122.706 120.400 0.023 0.000 2.339 195 D HA 0.254 4.894 4.640 -0.000 0.000 0.241 195 D C 1.201 177.524 176.300 0.038 0.000 1.183 195 D CA -0.581 53.430 54.000 0.019 0.000 0.859 195 D CB 1.300 42.107 40.800 0.012 0.000 1.067 195 D HN 0.301 nan 8.370 nan 0.000 0.484 196 V N 4.284 124.218 119.914 0.034 0.000 2.392 196 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 196 V C 1.681 177.849 176.094 0.123 0.000 1.059 196 V CA 1.793 64.133 62.300 0.067 0.000 1.051 196 V CB -0.493 31.341 31.823 0.019 0.000 0.658 196 V HN 0.616 nan 8.190 nan 0.000 0.455 197 N N -0.722 118.022 118.700 0.074 0.000 2.412 197 N HA 0.220 4.960 4.740 -0.000 0.000 0.184 197 N C 0.463 175.997 175.510 0.039 0.000 1.101 197 N CA 0.324 53.403 53.050 0.048 0.000 0.881 197 N CB 0.124 38.579 38.487 -0.053 0.000 0.969 197 N HN 0.463 nan 8.380 nan 0.000 0.459 198 A N 1.104 123.949 122.820 0.041 0.000 2.331 198 A HA 0.209 4.529 4.320 -0.000 0.000 0.283 198 A C 0.086 177.706 177.584 0.060 0.000 1.142 198 A CA -0.384 51.676 52.037 0.039 0.000 0.812 198 A CB 0.510 19.526 19.000 0.026 0.000 1.074 198 A HN 0.111 nan 8.150 nan 0.000 0.497 199 K N 2.066 122.504 120.400 0.062 0.000 2.298 199 K HA 0.221 4.541 4.320 -0.000 0.000 0.280 199 K C -0.447 176.203 176.600 0.084 0.000 1.032 199 K CA 0.129 56.469 56.287 0.088 0.000 0.958 199 K CB 0.315 32.869 32.500 0.090 0.000 0.978 199 K HN 0.813 nan 8.250 nan 0.000 0.472 200 Q N 2.847 122.716 119.800 0.115 0.000 2.309 200 Q HA 0.415 4.755 4.340 -0.000 0.000 0.264 200 Q C -1.293 174.810 176.000 0.170 0.000 1.008 200 Q CA -0.843 54.992 55.803 0.053 0.000 0.853 200 Q CB 1.248 29.983 28.738 -0.005 0.000 1.314 200 Q HN 0.535 nan 8.270 nan 0.000 0.448 201 F N -0.797 119.194 119.950 0.069 0.000 2.164 201 F HA -0.234 4.293 4.527 -0.001 0.000 0.455 201 F C 0.395 176.206 175.800 0.017 0.000 1.290 201 F CA 0.366 58.383 58.000 0.029 0.000 1.431 201 F CB -1.010 37.999 39.000 0.015 0.000 3.308 201 F HN 0.646 nan 8.300 nan 0.000 0.575 202 T N 0.899 115.592 114.554 0.232 0.000 2.813 202 T HA 0.437 4.786 4.350 -0.000 0.000 0.297 202 T C 0.913 175.653 174.700 0.067 0.000 1.036 202 T CA -0.326 61.842 62.100 0.113 0.000 1.044 202 T CB 1.165 70.072 68.868 0.066 0.000 0.993 202 T HN 0.750 nan 8.240 nan 0.000 0.535 203 L N 0.558 121.800 121.223 0.032 0.000 2.083 203 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 203 L C 2.739 179.568 176.870 -0.067 0.000 1.083 203 L CA 1.946 56.783 54.840 -0.005 0.000 0.752 203 L CB -0.951 41.111 42.059 0.006 0.000 0.899 203 L HN 0.977 nan 8.230 nan 0.000 0.433 204 E N -0.580 119.583 120.200 -0.063 0.000 2.085 204 E HA -0.280 4.069 4.350 -0.000 0.000 0.194 204 E C 1.990 178.481 176.600 -0.183 0.000 0.994 204 E CA 1.643 57.979 56.400 -0.107 0.000 0.801 204 E CB -0.033 29.622 29.700 -0.076 0.000 0.743 204 E HN 0.651 nan 8.360 nan 0.000 0.453 205 E N -0.182 119.918 120.200 -0.167 0.000 2.072 205 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 205 E C 2.190 178.467 176.600 -0.539 0.000 0.985 205 E CA 1.205 57.435 56.400 -0.285 0.000 0.801 205 E CB -0.022 29.620 29.700 -0.095 0.000 0.750 205 E HN 0.335 nan 8.360 nan 0.000 0.452 206 M N 0.468 119.771 119.600 -0.496 0.000 2.117 206 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 206 M C 2.111 178.146 176.300 -0.441 0.000 1.065 206 M CA 1.472 56.394 55.300 -0.630 0.000 1.114 206 M CB -0.196 32.249 32.600 -0.259 0.000 1.361 206 M HN -0.032 nan 8.290 nan 0.000 0.408 207 K N 0.233 120.467 120.400 -0.278 0.000 2.097 207 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 207 K C 2.109 178.553 176.600 -0.260 0.000 1.050 207 K CA 1.370 57.531 56.287 -0.210 0.000 0.938 207 K CB -0.233 32.180 32.500 -0.145 0.000 0.718 207 K HN 0.280 nan 8.250 nan 0.000 0.442 208 A N 1.595 124.221 122.820 -0.324 0.000 1.902 208 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 208 A C 2.124 179.507 177.584 -0.335 0.000 1.181 208 A CA 1.254 53.077 52.037 -0.357 0.000 0.623 208 A CB -0.584 18.154 19.000 -0.437 0.000 0.818 208 A HN 0.158 nan 8.150 nan 0.000 0.443 209 I N -0.576 119.741 120.570 -0.421 0.000 2.127 209 I HA -0.249 3.921 4.170 -0.000 0.000 0.241 209 I C 2.395 178.337 176.117 -0.292 0.000 1.075 209 I CA 1.415 62.476 61.300 -0.400 0.000 1.334 209 I CB -0.410 37.182 38.000 -0.679 0.000 1.040 209 I HN 0.165 nan 8.210 nan 0.000 0.405 210 V N 0.766 120.493 119.914 -0.313 0.000 2.295 210 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 210 V C 2.199 178.085 176.094 -0.347 0.000 1.049 210 V CA 2.438 64.534 62.300 -0.341 0.000 1.024 210 V CB -0.658 31.007 31.823 -0.262 0.000 0.648 210 V HN 0.495 nan 8.190 nan 0.000 0.447 211 D N -0.252 120.023 120.400 -0.209 0.000 2.104 211 D HA -0.248 4.391 4.640 -0.000 0.000 0.194 211 D C 2.101 178.352 176.300 -0.083 0.000 0.994 211 D CA 1.641 55.572 54.000 -0.113 0.000 0.830 211 D CB -0.040 40.692 40.800 -0.113 0.000 0.959 211 D HN 0.436 nan 8.370 nan 0.000 0.452 212 E N -0.250 119.891 120.200 -0.098 0.000 2.072 212 E HA -0.050 4.299 4.350 -0.000 0.000 0.191 212 E C 1.854 178.501 176.600 0.079 0.000 0.985 212 E CA 1.353 57.744 56.400 -0.015 0.000 0.801 212 E CB -0.498 29.203 29.700 0.001 0.000 0.750 212 E HN 0.323 nan 8.360 nan 0.000 0.452 213 A N -0.327 122.504 122.820 0.018 0.000 1.898 213 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 213 A C 1.982 179.657 177.584 0.151 0.000 1.181 213 A CA 1.782 53.866 52.037 0.078 0.000 0.620 213 A CB -0.924 18.069 19.000 -0.012 0.000 0.819 213 A HN 0.483 nan 8.150 nan 0.000 0.442 214 H N -1.226 117.862 119.070 0.029 0.000 2.389 214 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 214 H C 2.223 177.536 175.328 -0.024 0.000 1.081 214 H CA 1.048 57.102 56.048 0.010 0.000 1.345 214 H CB -0.002 29.760 29.762 -0.000 0.000 1.393 214 H HN 0.634 nan 8.280 nan 0.000 0.520 215 N N 0.394 119.120 118.700 0.044 0.000 2.258 215 N HA -0.185 4.554 4.740 -0.000 0.000 0.187 215 N C 1.143 176.508 175.510 -0.242 0.000 1.012 215 N CA 1.209 54.178 53.050 -0.134 0.000 0.870 215 N CB -0.009 38.333 38.487 -0.241 0.000 0.977 215 N HN 0.423 nan 8.380 nan 0.000 0.434 216 H N -1.599 117.501 119.070 0.049 0.000 2.549 216 H HA 0.267 4.822 4.556 -0.000 0.000 0.279 216 H C 1.029 176.381 175.328 0.040 0.000 1.018 216 H CA 0.588 56.656 56.048 0.034 0.000 1.175 216 H CB 0.230 30.005 29.762 0.022 0.000 1.485 216 H HN 0.341 nan 8.280 nan 0.000 0.543 217 G N 1.749 110.627 108.800 0.129 0.000 2.198 217 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.260 217 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.260 217 G C 0.157 175.129 174.900 0.120 0.000 1.025 217 G CA 0.308 45.466 45.100 0.098 0.000 0.769 217 G HN 0.256 nan 8.290 nan 0.000 0.507 218 M N -0.568 119.132 119.600 0.167 0.000 2.363 218 M HA 0.520 5.000 4.480 -0.000 0.000 0.343 218 M C 0.503 176.932 176.300 0.214 0.000 1.165 218 M CA -0.514 54.874 55.300 0.147 0.000 1.046 218 M CB 1.655 34.327 32.600 0.120 0.000 1.648 218 M HN 0.040 nan 8.290 nan 0.000 0.452 219 K N 1.152 121.653 120.400 0.169 0.000 2.118 219 K HA 0.595 4.915 4.320 -0.000 0.000 0.264 219 K C -1.119 175.572 176.600 0.151 0.000 1.000 219 K CA -0.567 55.845 56.287 0.207 0.000 0.929 219 K CB 1.414 34.008 32.500 0.156 0.000 1.021 219 K HN 0.425 nan 8.250 nan 0.000 0.463 220 V N 1.835 121.843 119.914 0.156 0.000 2.417 220 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 220 V C -0.385 175.756 176.094 0.078 0.000 1.024 220 V CA -1.022 61.340 62.300 0.104 0.000 0.861 220 V CB 1.299 33.168 31.823 0.077 0.000 0.985 220 V HN 0.866 nan 8.190 nan 0.000 0.436 221 A N 3.767 126.606 122.820 0.032 0.000 2.317 221 A HA 0.929 5.249 4.320 -0.000 0.000 0.327 221 A C 0.039 177.503 177.584 -0.201 0.000 1.178 221 A CA -0.365 51.650 52.037 -0.038 0.000 0.817 221 A CB 1.320 20.308 19.000 -0.019 0.000 1.189 221 A HN 1.403 nan 8.150 nan 0.000 0.489 222 A N 1.781 124.423 122.820 -0.296 0.000 2.311 222 A HA 0.559 4.879 4.320 -0.000 0.000 0.306 222 A C -0.406 177.030 177.584 -0.247 0.000 1.189 222 A CA -0.566 51.118 52.037 -0.588 0.000 0.791 222 A CB -0.024 18.460 19.000 -0.860 0.000 1.172 222 A HN 1.194 nan 8.150 nan 0.000 0.481 223 H N 2.335 121.286 119.070 -0.199 0.000 3.091 223 H HA 0.439 4.995 4.556 -0.000 0.000 0.289 223 H C -0.010 175.245 175.328 -0.120 0.000 0.995 223 H CA 1.113 57.138 56.048 -0.038 0.000 1.461 223 H CB 0.386 30.201 29.762 0.090 0.000 1.510 223 H HN 0.835 nan 8.280 nan 0.000 0.546 224 A N 5.967 128.445 122.820 -0.571 0.000 2.497 224 A HA 0.237 4.557 4.320 -0.000 0.000 0.280 224 A C -0.444 176.840 177.584 -0.499 0.000 1.065 224 A CA -0.742 51.023 52.037 -0.455 0.000 0.781 224 A CB 0.630 19.521 19.000 -0.182 0.000 1.289 224 A HN 0.947 nan 8.150 nan 0.000 0.415 225 H N 2.467 121.320 119.070 -0.362 0.000 2.320 225 H HA 0.101 4.656 4.556 -0.001 0.000 0.309 225 H C 1.697 177.017 175.328 -0.014 0.000 1.057 225 H CA 1.416 57.300 56.048 -0.274 0.000 1.374 225 H CB 0.129 29.719 29.762 -0.288 0.000 1.421 225 H HN 0.734 nan 8.280 nan 0.000 0.532 226 G N 1.204 110.157 108.800 0.255 0.000 2.441 226 G HA2 0.152 4.112 3.960 -0.000 0.000 0.243 226 G HA3 0.152 4.112 3.960 -0.000 0.000 0.243 226 G C 1.149 176.167 174.900 0.196 0.000 1.281 226 G CA -0.254 45.038 45.100 0.320 0.000 0.854 226 G HN 0.233 nan 8.290 nan 0.000 0.560 227 L N 3.523 124.867 121.223 0.203 0.000 2.013 227 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 227 L C 2.467 179.383 176.870 0.077 0.000 1.073 227 L CA 1.810 56.726 54.840 0.126 0.000 0.753 227 L CB -0.469 41.650 42.059 0.100 0.000 0.890 227 L HN 0.652 nan 8.230 nan 0.000 0.432 228 I N -0.892 119.717 120.570 0.064 0.000 2.361 228 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 228 I C 2.118 178.274 176.117 0.066 0.000 1.133 228 I CA 1.372 62.704 61.300 0.054 0.000 1.413 228 I CB -0.437 37.587 38.000 0.041 0.000 1.073 228 I HN 0.392 nan 8.210 nan 0.000 0.424 229 G N 0.631 109.475 108.800 0.074 0.000 2.396 229 G HA2 -0.135 3.824 3.960 -0.000 0.000 0.214 229 G HA3 -0.135 3.824 3.960 -0.000 0.000 0.214 229 G C 1.587 176.526 174.900 0.065 0.000 1.166 229 G CA 0.576 45.728 45.100 0.085 0.000 0.793 229 G HN 0.410 nan 8.290 nan 0.000 0.533 230 I N 0.632 121.226 120.570 0.040 0.000 2.163 230 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 230 I C 2.804 178.943 176.117 0.037 0.000 1.085 230 I CA 1.287 62.599 61.300 0.020 0.000 1.347 230 I CB -0.164 37.847 38.000 0.018 0.000 1.044 230 I HN 0.100 nan 8.210 nan 0.000 0.408 231 K N 0.923 121.351 120.400 0.046 0.000 2.009 231 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 231 K C 2.306 178.937 176.600 0.053 0.000 1.049 231 K CA 1.749 58.063 56.287 0.045 0.000 0.929 231 K CB -0.388 32.138 32.500 0.043 0.000 0.714 231 K HN 0.345 nan 8.250 nan 0.000 0.440 232 A N 1.573 124.433 122.820 0.066 0.000 1.902 232 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 232 A C 2.408 180.052 177.584 0.100 0.000 1.181 232 A CA 1.939 54.024 52.037 0.080 0.000 0.623 232 A CB -0.707 18.353 19.000 0.101 0.000 0.818 232 A HN 0.363 nan 8.150 nan 0.000 0.443 233 A N -0.135 122.756 122.820 0.117 0.000 1.902 233 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 233 A C 2.128 179.770 177.584 0.097 0.000 1.181 233 A CA 1.564 53.686 52.037 0.143 0.000 0.623 233 A CB -0.604 18.432 19.000 0.059 0.000 0.818 233 A HN 0.505 nan 8.150 nan 0.000 0.443 234 I N -0.746 119.862 120.570 0.063 0.000 2.179 234 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 234 I C 2.522 178.672 176.117 0.054 0.000 1.088 234 I CA 1.789 63.120 61.300 0.053 0.000 1.357 234 I CB -0.240 37.784 38.000 0.039 0.000 1.051 234 I HN 0.300 nan 8.210 nan 0.000 0.409 235 K N 1.003 121.433 120.400 0.049 0.000 2.211 235 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 235 K C 2.065 178.686 176.600 0.036 0.000 1.047 235 K CA 1.359 57.670 56.287 0.039 0.000 0.935 235 K CB -0.054 32.466 32.500 0.035 0.000 0.728 235 K HN 0.344 nan 8.250 nan 0.000 0.452 236 A N -0.036 122.812 122.820 0.046 0.000 2.016 236 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 236 A C 1.256 178.859 177.584 0.031 0.000 1.162 236 A CA 1.150 53.202 52.037 0.025 0.000 0.662 236 A CB -0.212 18.809 19.000 0.034 0.000 0.812 236 A HN 0.478 nan 8.150 nan 0.000 0.450 237 G N -0.695 108.145 108.800 0.067 0.000 2.226 237 G HA2 0.018 3.978 3.960 -0.000 0.000 0.176 237 G HA3 0.018 3.978 3.960 -0.000 0.000 0.176 237 G C 0.198 175.183 174.900 0.142 0.000 1.042 237 G CA 0.156 45.318 45.100 0.103 0.000 0.732 237 G HN 1.639 nan 8.290 nan 0.000 0.494 238 V N -2.404 117.581 119.914 0.118 0.000 3.096 238 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 238 V C 1.188 177.365 176.094 0.138 0.000 1.088 238 V CA 1.029 63.402 62.300 0.122 0.000 1.129 238 V CB 1.002 32.871 31.823 0.078 0.000 1.014 238 V HN 0.172 nan 8.190 nan 0.000 0.486 239 D N 1.289 121.783 120.400 0.157 0.000 2.249 239 D HA 0.114 4.754 4.640 -0.000 0.000 0.205 239 D C 0.740 177.094 176.300 0.090 0.000 0.962 239 D CA 1.377 55.460 54.000 0.139 0.000 0.860 239 D CB 0.118 41.021 40.800 0.171 0.000 0.955 239 D HN 0.936 nan 8.370 nan 0.000 0.505 240 S N -0.643 115.096 115.700 0.065 0.000 2.546 240 S HA 0.591 5.061 4.470 -0.000 0.000 0.274 240 S C -1.009 173.584 174.600 -0.011 0.000 1.121 240 S CA -1.023 57.199 58.200 0.037 0.000 0.887 240 S CB 2.102 65.337 63.200 0.058 0.000 1.094 240 S HN -0.149 nan 8.310 nan 0.000 0.474 241 V N 2.843 122.741 119.914 -0.027 0.000 2.347 241 V HA 0.451 4.571 4.120 -0.000 0.000 0.280 241 V C -0.327 175.708 176.094 -0.099 0.000 1.021 241 V CA -0.598 61.658 62.300 -0.075 0.000 0.847 241 V CB 1.204 32.988 31.823 -0.065 0.000 0.990 241 V HN 0.882 nan 8.190 nan 0.000 0.444 242 E N 4.351 124.473 120.200 -0.130 0.000 2.366 242 E HA 0.303 4.652 4.350 -0.000 0.000 0.266 242 E C 0.798 177.183 176.600 -0.357 0.000 1.051 242 E CA -0.071 56.176 56.400 -0.256 0.000 0.884 242 E CB 0.465 30.071 29.700 -0.156 0.000 1.006 242 E HN 0.819 nan 8.360 nan 0.000 0.417 243 H N 1.478 120.384 119.070 -0.273 0.000 4.884 243 H HA -0.348 4.208 4.556 -0.001 0.000 0.061 243 H C 0.791 175.964 175.328 -0.259 0.000 0.590 243 H CA 1.816 57.663 56.048 -0.335 0.000 0.961 243 H CB -1.371 28.019 29.762 -0.620 0.000 0.443 243 H HN 0.752 nan 8.280 nan 0.000 0.794 244 A N 0.481 123.208 122.820 -0.156 0.000 2.745 244 A HA -0.245 4.075 4.320 -0.000 0.000 0.296 244 A C 1.715 179.226 177.584 -0.123 0.000 1.500 244 A CA 1.702 53.669 52.037 -0.117 0.000 0.766 244 A CB -1.922 17.038 19.000 -0.067 0.000 1.030 244 A HN 0.662 nan 8.150 nan 0.000 0.489 245 S N -1.479 114.091 115.700 -0.217 0.000 2.402 245 S HA 0.023 4.492 4.470 -0.000 0.000 0.229 245 S C 0.604 174.894 174.600 -0.517 0.000 1.021 245 S CA 1.632 59.579 58.200 -0.422 0.000 0.974 245 S CB -0.200 62.634 63.200 -0.611 0.000 0.800 245 S HN 0.763 nan 8.310 nan 0.000 0.484 246 F N 0.893 120.851 119.950 0.014 0.000 2.893 246 F HA 0.489 5.015 4.527 -0.001 0.000 0.340 246 F C 0.001 175.804 175.800 0.006 0.000 1.300 246 F CA -1.286 56.717 58.000 0.005 0.000 1.227 246 F CB -0.256 38.745 39.000 0.001 0.000 1.044 246 F HN 0.031 nan 8.300 nan 0.000 0.512 247 I N 2.653 123.289 120.570 0.110 0.000 2.416 247 I HA 0.109 4.278 4.170 -0.000 0.000 0.288 247 I C 0.038 176.202 176.117 0.078 0.000 1.051 247 I CA -0.304 61.042 61.300 0.077 0.000 1.375 247 I CB 0.195 38.217 38.000 0.036 0.000 1.407 247 I HN 0.247 nan 8.210 nan 0.000 0.516 248 D N 4.857 125.299 120.400 0.069 0.000 2.478 248 D HA 0.139 4.778 4.640 -0.000 0.000 0.263 248 D C 0.481 176.805 176.300 0.040 0.000 1.153 248 D CA -0.445 53.589 54.000 0.057 0.000 1.038 248 D CB 0.643 41.474 40.800 0.051 0.000 1.120 248 D HN 0.403 nan 8.370 nan 0.000 0.564 249 D N -0.128 120.293 120.400 0.034 0.000 2.116 249 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 249 D C 1.661 177.973 176.300 0.020 0.000 0.998 249 D CA 1.538 55.553 54.000 0.025 0.000 0.836 249 D CB -0.057 40.756 40.800 0.022 0.000 0.951 249 D HN 0.596 nan 8.370 nan 0.000 0.449 250 E N -0.426 119.787 120.200 0.021 0.000 2.110 250 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 250 E C 2.024 178.636 176.600 0.020 0.000 0.988 250 E CA 1.590 58.001 56.400 0.019 0.000 0.804 250 E CB -0.130 29.581 29.700 0.019 0.000 0.745 250 E HN 0.426 nan 8.360 nan 0.000 0.458 251 T N -1.489 113.079 114.554 0.024 0.000 3.057 251 T HA 0.115 4.465 4.350 -0.000 0.000 0.254 251 T C 1.891 176.604 174.700 0.021 0.000 1.094 251 T CA -0.083 62.031 62.100 0.025 0.000 1.088 251 T CB -0.125 68.761 68.868 0.031 0.000 0.934 251 T HN 0.000 nan 8.240 nan 0.000 0.497 252 I N 2.026 122.608 120.570 0.019 0.000 2.226 252 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 252 I C 2.117 178.239 176.117 0.008 0.000 1.100 252 I CA 1.364 62.671 61.300 0.013 0.000 1.374 252 I CB -0.247 37.759 38.000 0.010 0.000 1.057 252 I HN 0.151 nan 8.210 nan 0.000 0.413 253 D N 0.418 120.823 120.400 0.009 0.000 2.144 253 D HA -0.168 4.471 4.640 -0.000 0.000 0.200 253 D C 2.273 178.579 176.300 0.010 0.000 0.978 253 D CA 1.279 55.283 54.000 0.007 0.000 0.833 253 D CB -0.191 40.613 40.800 0.007 0.000 0.961 253 D HN 0.299 nan 8.370 nan 0.000 0.470 254 M N 0.498 120.106 119.600 0.014 0.000 2.080 254 M HA -0.169 4.310 4.480 -0.000 0.000 0.260 254 M C 2.264 178.575 176.300 0.019 0.000 1.068 254 M CA 1.570 56.880 55.300 0.018 0.000 1.109 254 M CB -0.148 32.465 32.600 0.021 0.000 1.342 254 M HN 0.008 nan 8.290 nan 0.000 0.405 255 A N 0.404 123.235 122.820 0.018 0.000 1.902 255 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 255 A C 2.010 179.604 177.584 0.016 0.000 1.181 255 A CA 1.495 53.544 52.037 0.019 0.000 0.623 255 A CB -0.892 18.118 19.000 0.016 0.000 0.818 255 A HN 0.459 nan 8.150 nan 0.000 0.443 256 I N -0.503 120.073 120.570 0.010 0.000 2.163 256 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 256 I C 2.546 178.668 176.117 0.008 0.000 1.085 256 I CA 1.886 63.190 61.300 0.006 0.000 1.347 256 I CB -0.213 37.786 38.000 -0.002 0.000 1.044 256 I HN 0.332 nan 8.210 nan 0.000 0.408 257 K N 0.667 121.073 120.400 0.010 0.000 2.147 257 K HA -0.151 4.168 4.320 -0.000 0.000 0.205 257 K C 1.350 177.959 176.600 0.014 0.000 1.049 257 K CA 1.318 57.612 56.287 0.011 0.000 0.936 257 K CB 0.034 32.540 32.500 0.011 0.000 0.722 257 K HN 0.353 nan 8.250 nan 0.000 0.446 258 N N 0.794 119.505 118.700 0.019 0.000 2.236 258 N HA -0.009 4.731 4.740 -0.000 0.000 0.196 258 N C -0.449 175.077 175.510 0.027 0.000 1.114 258 N CA 0.097 53.162 53.050 0.025 0.000 0.859 258 N CB 0.514 39.021 38.487 0.032 0.000 0.982 258 N HN 0.159 nan 8.380 nan 0.000 0.493 259 N N 0.852 119.566 118.700 0.023 0.000 2.741 259 N HA -0.122 4.618 4.740 -0.000 0.000 0.250 259 N C -0.944 174.587 175.510 0.034 0.000 1.115 259 N CA 0.804 53.869 53.050 0.025 0.000 0.724 259 N CB -1.586 36.913 38.487 0.020 0.000 1.090 259 N HN 0.158 nan 8.380 nan 0.000 0.558 260 T N 0.395 114.970 114.554 0.035 0.000 2.752 260 T HA 0.312 4.661 4.350 -0.000 0.000 0.295 260 T C 0.977 175.699 174.700 0.035 0.000 0.923 260 T CA -0.417 61.707 62.100 0.041 0.000 1.112 260 T CB 1.607 70.497 68.868 0.037 0.000 0.884 260 T HN -0.059 nan 8.240 nan 0.000 0.525 261 V N 4.633 124.573 119.914 0.043 0.000 2.715 261 V HA 0.128 4.248 4.120 -0.000 0.000 0.299 261 V C 0.156 176.270 176.094 0.033 0.000 1.054 261 V CA -0.557 61.769 62.300 0.043 0.000 1.077 261 V CB 0.691 32.549 31.823 0.057 0.000 0.972 261 V HN 0.581 nan 8.190 nan 0.000 0.484 262 L N 4.251 125.495 121.223 0.034 0.000 2.277 262 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 262 L C 0.419 177.308 176.870 0.032 0.000 1.028 262 L CA 0.535 55.388 54.840 0.022 0.000 0.835 262 L CB 1.170 43.244 42.059 0.026 0.000 1.215 262 L HN 0.661 nan 8.230 nan 0.000 0.425 263 S N 5.680 121.377 115.700 -0.004 0.000 2.473 263 S HA 0.558 5.028 4.470 -0.000 0.000 0.312 263 S C -0.136 174.390 174.600 -0.123 0.000 1.087 263 S CA -0.529 57.659 58.200 -0.021 0.000 1.077 263 S CB -0.293 62.911 63.200 0.006 0.000 1.065 263 S HN 0.485 nan 8.310 nan 0.000 0.510 264 M N 4.251 123.809 119.600 -0.070 0.000 2.205 264 M HA 0.332 4.812 4.480 -0.000 0.000 0.344 264 M C -0.784 175.379 176.300 -0.229 0.000 1.085 264 M CA -0.800 54.429 55.300 -0.117 0.000 1.001 264 M CB 1.571 34.207 32.600 0.061 0.000 1.626 264 M HN 0.493 nan 8.290 nan 0.000 0.442 265 D N 4.615 124.848 120.400 -0.278 0.000 2.518 265 D HA 0.189 4.829 4.640 -0.000 0.000 0.230 265 D C 0.838 176.969 176.300 -0.282 0.000 1.138 265 D CA -0.435 53.389 54.000 -0.294 0.000 0.964 265 D CB -0.055 40.581 40.800 -0.274 0.000 1.011 265 D HN 0.747 nan 8.370 nan 0.000 0.517 266 I N -2.297 118.048 120.570 -0.376 0.000 2.617 266 I HA 0.028 4.198 4.170 -0.000 0.000 0.256 266 I C 1.844 177.753 176.117 -0.347 0.000 1.167 266 I CA 0.073 61.130 61.300 -0.405 0.000 1.469 266 I CB -0.400 37.229 38.000 -0.618 0.000 1.098 266 I HN 0.090 nan 8.210 nan 0.000 0.436 267 F N 2.131 121.716 119.950 -0.609 0.000 2.113 267 F HA -0.089 4.437 4.527 -0.000 0.000 0.297 267 F C 2.335 177.760 175.800 -0.625 0.000 1.103 267 F CA 1.653 59.082 58.000 -0.952 0.000 1.248 267 F CB -0.706 37.651 39.000 -1.072 0.000 0.999 267 F HN -0.106 nan 8.300 nan 0.000 0.475 268 V N -0.230 119.203 119.914 -0.801 0.000 2.688 268 V HA -0.268 3.852 4.120 -0.000 0.000 0.256 268 V C 2.596 178.435 176.094 -0.425 0.000 1.084 268 V CA 2.226 64.097 62.300 -0.715 0.000 1.103 268 V CB -0.838 30.866 31.823 -0.198 0.000 0.688 268 V HN 0.625 nan 8.190 nan 0.000 0.480 269 S N -0.378 115.121 115.700 -0.334 0.000 2.400 269 S HA -0.220 4.250 4.470 -0.000 0.000 0.232 269 S C 1.618 176.106 174.600 -0.186 0.000 1.025 269 S CA 1.975 60.049 58.200 -0.210 0.000 0.993 269 S CB -0.433 62.661 63.200 -0.176 0.000 0.808 269 S HN 0.775 nan 8.310 nan 0.000 0.478 270 D N -0.614 119.643 120.400 -0.238 0.000 2.183 270 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 270 D C 1.447 177.643 176.300 -0.172 0.000 0.969 270 D CA 0.818 54.734 54.000 -0.139 0.000 0.842 270 D CB -0.344 40.454 40.800 -0.003 0.000 0.957 270 D HN 0.609 nan 8.370 nan 0.000 0.484 271 Y N 0.984 121.024 120.300 -0.433 0.000 2.163 271 Y HA -0.104 4.446 4.550 -0.001 0.000 0.288 271 Y C 2.006 177.799 175.900 -0.179 0.000 1.136 271 Y CA 1.320 59.233 58.100 -0.312 0.000 1.147 271 Y CB -0.185 38.033 38.460 -0.405 0.000 0.987 271 Y HN -0.099 nan 8.280 nan 0.000 0.509 272 I N -0.240 120.266 120.570 -0.106 0.000 2.202 272 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 272 I C 2.161 178.177 176.117 -0.167 0.000 1.091 272 I CA 1.382 62.611 61.300 -0.117 0.000 1.368 272 I CB -0.413 37.559 38.000 -0.047 0.000 1.058 272 I HN 0.227 nan 8.210 nan 0.000 0.410 273 L N 0.063 121.202 121.223 -0.140 0.000 2.217 273 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 273 L C 2.298 179.093 176.870 -0.125 0.000 1.107 273 L CA 1.069 55.842 54.840 -0.112 0.000 0.783 273 L CB -0.828 41.184 42.059 -0.079 0.000 0.919 273 L HN 0.306 nan 8.230 nan 0.000 0.442 274 G N -0.693 108.010 108.800 -0.162 0.000 2.618 274 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.222 274 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.222 274 G C 1.243 176.007 174.900 -0.227 0.000 1.520 274 G CA -0.118 44.889 45.100 -0.154 0.000 0.930 274 G HN 0.120 nan 8.290 nan 0.000 0.547 275 E N 0.879 120.863 120.200 -0.360 0.000 2.150 275 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 275 E C 2.568 178.853 176.600 -0.525 0.000 0.985 275 E CA 1.065 57.197 56.400 -0.445 0.000 0.814 275 E CB -0.426 28.927 29.700 -0.577 0.000 0.752 275 E HN 0.377 nan 8.360 nan 0.000 0.466 276 G N 1.060 109.450 108.800 -0.683 0.000 2.511 276 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.217 276 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.217 276 G C 1.698 176.472 174.900 -0.210 0.000 1.133 276 G CA 0.606 45.444 45.100 -0.437 0.000 0.792 276 G HN 0.328 nan 8.290 nan 0.000 0.539 277 A N 0.508 123.214 122.820 -0.189 0.000 1.972 277 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 277 A C 2.121 179.649 177.584 -0.092 0.000 1.169 277 A CA 1.897 53.863 52.037 -0.118 0.000 0.635 277 A CB -0.206 18.732 19.000 -0.103 0.000 0.810 277 A HN 0.360 nan 8.150 nan 0.000 0.446 278 K N -1.180 119.160 120.400 -0.100 0.000 2.354 278 K HA 0.347 4.666 4.320 -0.000 0.000 0.194 278 K C 1.732 178.294 176.600 -0.063 0.000 1.038 278 K CA 0.605 56.850 56.287 -0.070 0.000 1.052 278 K CB 0.024 32.487 32.500 -0.061 0.000 0.861 278 K HN 0.346 nan 8.250 nan 0.000 0.535 279 A N 0.271 123.041 122.820 -0.083 0.000 2.066 279 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 279 A C 1.327 178.888 177.584 -0.037 0.000 1.157 279 A CA 1.289 53.293 52.037 -0.054 0.000 0.670 279 A CB -0.195 18.771 19.000 -0.057 0.000 0.804 279 A HN 0.440 nan 8.150 nan 0.000 0.453 280 G N -1.603 107.170 108.800 -0.045 0.000 2.200 280 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.145 280 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.145 280 G C -0.007 174.871 174.900 -0.038 0.000 1.021 280 G CA -0.191 44.887 45.100 -0.037 0.000 0.720 280 G HN 0.295 nan 8.290 nan 0.000 0.494 281 I N 2.107 122.651 120.570 -0.043 0.000 2.471 281 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 281 I C 1.333 177.426 176.117 -0.041 0.000 1.079 281 I CA -0.468 60.809 61.300 -0.040 0.000 1.398 281 I CB 0.549 38.523 38.000 -0.042 0.000 1.403 281 I HN 0.055 nan 8.210 nan 0.000 0.530 282 R N 4.100 124.578 120.500 -0.036 0.000 2.784 282 R HA -0.014 4.325 4.340 -0.000 0.000 0.266 282 R C 1.089 177.368 176.300 -0.035 0.000 1.044 282 R CA -0.524 55.556 56.100 -0.033 0.000 1.151 282 R CB 0.548 30.830 30.300 -0.029 0.000 1.037 282 R HN 0.540 nan 8.270 nan 0.000 0.478 283 E N 1.760 121.941 120.200 -0.032 0.000 2.118 283 E HA -0.227 4.122 4.350 -0.000 0.000 0.195 283 E C 1.540 178.121 176.600 -0.031 0.000 0.992 283 E CA 1.388 57.769 56.400 -0.031 0.000 0.804 283 E CB 0.027 29.711 29.700 -0.027 0.000 0.741 283 E HN 0.575 nan 8.360 nan 0.000 0.458 284 E N -0.253 119.930 120.200 -0.028 0.000 2.150 284 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 284 E C 1.859 178.439 176.600 -0.033 0.000 0.985 284 E CA 0.968 57.351 56.400 -0.027 0.000 0.814 284 E CB 0.150 29.837 29.700 -0.022 0.000 0.752 284 E HN 0.048 nan 8.360 nan 0.000 0.466 285 S N 0.526 116.205 115.700 -0.035 0.000 2.387 285 S HA -0.033 4.436 4.470 -0.000 0.000 0.226 285 S C 1.943 176.510 174.600 -0.055 0.000 1.026 285 S CA 0.517 58.691 58.200 -0.043 0.000 0.972 285 S CB -0.059 63.119 63.200 -0.036 0.000 0.814 285 S HN 0.258 nan 8.310 nan 0.000 0.477 286 L N 1.597 122.789 121.223 -0.051 0.000 2.141 286 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 286 L C 2.060 178.899 176.870 -0.053 0.000 1.094 286 L CA 0.770 55.576 54.840 -0.056 0.000 0.763 286 L CB -0.615 41.412 42.059 -0.053 0.000 0.908 286 L HN 0.230 nan 8.230 nan 0.000 0.437 287 N N 0.343 119.016 118.700 -0.045 0.000 2.188 287 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 287 N C 1.718 177.201 175.510 -0.044 0.000 1.018 287 N CA 1.116 54.143 53.050 -0.039 0.000 0.858 287 N CB -0.059 38.409 38.487 -0.032 0.000 0.989 287 N HN 0.290 nan 8.380 nan 0.000 0.426 288 K N 0.332 120.699 120.400 -0.056 0.000 2.288 288 K HA -0.064 4.256 4.320 -0.000 0.000 0.201 288 K C 1.477 178.011 176.600 -0.111 0.000 1.048 288 K CA 0.550 56.792 56.287 -0.075 0.000 0.956 288 K CB 0.157 32.605 32.500 -0.086 0.000 0.746 288 K HN 0.041 nan 8.250 nan 0.000 0.461 289 E N 1.363 121.501 120.200 -0.104 0.000 2.107 289 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 289 E C 1.641 178.187 176.600 -0.091 0.000 0.982 289 E CA 1.227 57.555 56.400 -0.120 0.000 0.809 289 E CB 0.143 29.781 29.700 -0.102 0.000 0.756 289 E HN 0.098 nan 8.360 nan 0.000 0.459 290 R N -0.602 119.863 120.500 -0.059 0.000 2.148 290 R HA -0.039 4.300 4.340 -0.000 0.000 0.227 290 R C 1.956 178.251 176.300 -0.007 0.000 1.103 290 R CA 0.763 56.843 56.100 -0.033 0.000 0.983 290 R CB -0.148 30.137 30.300 -0.025 0.000 0.874 290 R HN 0.169 nan 8.270 nan 0.000 0.451 291 L N -0.530 120.694 121.223 0.002 0.000 2.156 291 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 291 L C 1.967 178.941 176.870 0.173 0.000 1.095 291 L CA 1.298 56.184 54.840 0.076 0.000 0.770 291 L CB -0.037 42.064 42.059 0.070 0.000 0.914 291 L HN -0.040 nan 8.230 nan 0.000 0.439 292 V N -1.556 118.356 119.914 -0.002 0.000 2.581 292 V HA 0.104 4.223 4.120 -0.000 0.000 0.240 292 V C 2.377 178.350 176.094 -0.203 0.000 1.054 292 V CA 1.174 63.357 62.300 -0.195 0.000 1.076 292 V CB -0.705 30.873 31.823 -0.408 0.000 0.748 292 V HN 0.444 nan 8.190 nan 0.000 0.474 293 G N 0.256 108.967 108.800 -0.149 0.000 2.545 293 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.217 293 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.217 293 G C 1.599 176.411 174.900 -0.147 0.000 1.218 293 G CA 1.486 46.497 45.100 -0.149 0.000 0.787 293 G HN 0.449 nan 8.290 nan 0.000 0.571 294 K N 0.378 120.732 120.400 -0.077 0.000 2.097 294 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 294 K C 2.458 179.014 176.600 -0.073 0.000 1.049 294 K CA 1.587 57.845 56.287 -0.047 0.000 0.933 294 K CB -0.155 32.362 32.500 0.029 0.000 0.717 294 K HN 0.264 nan 8.250 nan 0.000 0.442 295 K N 0.716 121.098 120.400 -0.030 0.000 2.155 295 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 295 K C 2.206 178.754 176.600 -0.086 0.000 1.052 295 K CA 1.004 57.303 56.287 0.019 0.000 0.948 295 K CB 0.096 32.721 32.500 0.208 0.000 0.728 295 K HN 0.188 nan 8.250 nan 0.000 0.448 296 Q N 0.561 120.237 119.800 -0.205 0.000 2.079 296 Q HA -0.175 4.164 4.340 -0.000 0.000 0.200 296 Q C 1.731 177.585 176.000 -0.244 0.000 0.974 296 Q CA 1.394 57.054 55.803 -0.238 0.000 0.840 296 Q CB 0.101 28.680 28.738 -0.265 0.000 0.898 296 Q HN 0.310 nan 8.270 nan 0.000 0.430 297 R N -0.009 120.212 120.500 -0.465 0.000 2.148 297 R HA -0.064 4.275 4.340 -0.000 0.000 0.223 297 R C 1.739 177.674 176.300 -0.609 0.000 1.088 297 R CA 1.128 56.722 56.100 -0.843 0.000 0.985 297 R CB -0.347 28.865 30.300 -1.813 0.000 0.880 297 R HN 0.372 nan 8.270 nan 0.000 0.451 298 E N 1.228 121.229 120.200 -0.332 0.000 2.077 298 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 298 E C 1.664 178.335 176.600 0.119 0.000 0.989 298 E CA 0.949 57.398 56.400 0.081 0.000 0.800 298 E CB -0.053 29.718 29.700 0.118 0.000 0.746 298 E HN 0.343 nan 8.360 nan 0.000 0.452 299 N N 0.340 119.074 118.700 0.056 0.000 2.270 299 N HA -0.122 4.617 4.740 -0.000 0.000 0.181 299 N C 1.566 177.137 175.510 0.103 0.000 1.016 299 N CA 0.606 53.700 53.050 0.073 0.000 0.870 299 N CB -0.225 38.288 38.487 0.044 0.000 0.979 299 N HN 0.139 nan 8.380 nan 0.000 0.431 300 F N 1.471 121.391 119.950 -0.049 0.000 2.102 300 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 300 F C 2.436 178.295 175.800 0.100 0.000 1.105 300 F CA 1.187 59.181 58.000 -0.010 0.000 1.239 300 F CB -0.228 38.716 39.000 -0.093 0.000 0.991 300 F HN -0.083 nan 8.300 nan 0.000 0.474 301 M N 0.326 120.064 119.600 0.229 0.000 2.117 301 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 301 M C 2.007 178.370 176.300 0.104 0.000 1.065 301 M CA 2.146 57.573 55.300 0.211 0.000 1.114 301 M CB -0.469 32.402 32.600 0.452 0.000 1.361 301 M HN 0.308 nan 8.290 nan 0.000 0.408 302 N N 0.503 119.263 118.700 0.099 0.000 2.142 302 N HA -0.061 4.678 4.740 -0.000 0.000 0.186 302 N C 1.547 177.065 175.510 0.013 0.000 1.023 302 N CA 1.944 55.030 53.050 0.061 0.000 0.852 302 N CB -0.226 38.303 38.487 0.069 0.000 0.998 302 N HN 0.409 nan 8.380 nan 0.000 0.424 303 A N -0.664 122.151 122.820 -0.009 0.000 1.898 303 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 303 A C 2.169 179.718 177.584 -0.059 0.000 1.181 303 A CA 1.828 53.845 52.037 -0.032 0.000 0.620 303 A CB -1.153 17.829 19.000 -0.030 0.000 0.819 303 A HN 0.631 nan 8.150 nan 0.000 0.442 304 H N -0.432 118.508 119.070 -0.217 0.000 2.321 304 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 304 H C 2.238 177.504 175.328 -0.103 0.000 1.087 304 H CA 2.081 58.002 56.048 -0.212 0.000 1.319 304 H CB -0.178 29.376 29.762 -0.347 0.000 1.379 304 H HN 0.397 nan 8.280 nan 0.000 0.501 305 R N -0.037 120.367 120.500 -0.160 0.000 2.083 305 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 305 R C 2.496 178.709 176.300 -0.145 0.000 1.137 305 R CA 1.729 57.730 56.100 -0.164 0.000 0.951 305 R CB -0.069 30.212 30.300 -0.032 0.000 0.851 305 R HN 0.344 nan 8.270 nan 0.000 0.434 306 R N -1.084 119.362 120.500 -0.090 0.000 2.237 306 R HA -0.037 4.303 4.340 -0.000 0.000 0.219 306 R C 0.890 177.143 176.300 -0.079 0.000 1.080 306 R CA 0.894 56.955 56.100 -0.064 0.000 0.995 306 R CB 0.232 30.513 30.300 -0.032 0.000 0.875 306 R HN 0.511 nan 8.270 nan 0.000 0.462 307 G N -0.537 108.190 108.800 -0.121 0.000 2.141 307 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.164 307 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.164 307 G C -0.065 174.796 174.900 -0.066 0.000 1.009 307 G CA -0.201 44.831 45.100 -0.114 0.000 0.677 307 G HN 0.463 nan 8.290 nan 0.000 0.508 308 A N 0.053 122.841 122.820 -0.052 0.000 2.340 308 A HA 0.759 5.079 4.320 -0.000 0.000 0.268 308 A C 0.611 178.200 177.584 0.009 0.000 1.100 308 A CA -0.358 51.669 52.037 -0.016 0.000 0.803 308 A CB 0.352 19.346 19.000 -0.011 0.000 1.043 308 A HN 0.811 nan 8.150 nan 0.000 0.488 309 I N 2.310 122.894 120.570 0.023 0.000 2.505 309 I HA 0.135 4.305 4.170 -0.000 0.000 0.287 309 I C -0.361 175.789 176.117 0.056 0.000 1.104 309 I CA 0.764 62.090 61.300 0.044 0.000 1.387 309 I CB 0.043 38.066 38.000 0.039 0.000 1.404 309 I HN 0.393 nan 8.210 nan 0.000 0.528 310 I N 6.244 126.862 120.570 0.081 0.000 2.436 310 I HA 0.303 4.472 4.170 -0.000 0.000 0.289 310 I C 0.399 176.602 176.117 0.143 0.000 1.010 310 I CA -0.421 60.943 61.300 0.106 0.000 1.098 310 I CB 1.938 39.996 38.000 0.097 0.000 1.266 310 I HN 0.590 nan 8.210 nan 0.000 0.434 311 T N 1.794 116.430 114.554 0.136 0.000 2.936 311 T HA 0.438 4.787 4.350 -0.000 0.000 0.282 311 T C -0.442 174.385 174.700 0.211 0.000 1.003 311 T CA -0.567 61.629 62.100 0.159 0.000 1.005 311 T CB 1.534 70.466 68.868 0.108 0.000 1.097 311 T HN 0.255 nan 8.240 nan 0.000 0.532 312 F N 1.624 121.623 119.950 0.082 0.000 2.423 312 F HA 0.559 5.085 4.527 -0.000 0.000 0.356 312 F C 0.492 176.329 175.800 0.062 0.000 1.170 312 F CA -0.390 57.646 58.000 0.059 0.000 1.163 312 F CB -0.431 38.619 39.000 0.083 0.000 1.318 312 F HN 0.863 nan 8.300 nan 0.000 0.569 313 G N 2.741 111.392 108.800 -0.249 0.000 2.590 313 G HA2 0.406 4.366 3.960 -0.000 0.000 0.310 313 G HA3 0.406 4.366 3.960 -0.000 0.000 0.310 313 G C 0.246 174.911 174.900 -0.392 0.000 1.347 313 G CA -0.164 44.815 45.100 -0.202 0.000 0.963 313 G HN 0.586 nan 8.290 nan 0.000 0.494 314 T N -1.332 113.050 114.554 -0.288 0.000 2.990 314 T HA 0.157 4.507 4.350 -0.000 0.000 0.249 314 T C 0.745 175.486 174.700 0.068 0.000 1.039 314 T CA 0.802 62.802 62.100 -0.167 0.000 1.036 314 T CB 0.174 69.032 68.868 -0.016 0.000 0.994 314 T HN 0.506 nan 8.240 nan 0.000 0.489 315 D N 1.690 122.107 120.400 0.029 0.000 2.716 315 D HA -0.122 4.518 4.640 -0.000 0.000 0.239 315 D C 0.157 176.440 176.300 -0.029 0.000 1.125 315 D CA 0.718 54.809 54.000 0.151 0.000 0.681 315 D CB -1.481 39.377 40.800 0.096 0.000 1.070 315 D HN 0.882 nan 8.370 nan 0.000 0.432 316 A N -0.373 122.266 122.820 -0.302 0.000 2.477 316 A HA 0.556 4.876 4.320 -0.000 0.000 0.246 316 A C 1.718 178.864 177.584 -0.730 0.000 1.078 316 A CA 1.416 52.827 52.037 -1.043 0.000 0.770 316 A CB 0.653 19.134 19.000 -0.866 0.000 1.011 316 A HN 1.134 nan 8.150 nan 0.000 0.494 317 G N 1.258 109.414 108.800 -1.073 0.000 3.180 317 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.197 317 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.197 317 G C 1.028 175.685 174.900 -0.405 0.000 1.149 317 G CA 0.232 45.037 45.100 -0.491 0.000 0.847 317 G HN 0.575 nan 8.290 nan 0.000 0.469 318 I N 1.730 122.094 120.570 -0.344 0.000 2.090 318 I HA 0.128 4.298 4.170 -0.000 0.000 0.236 318 I C 1.938 177.789 176.117 -0.443 0.000 1.064 318 I CA 1.602 62.769 61.300 -0.222 0.000 1.324 318 I CB -0.558 37.408 38.000 -0.055 0.000 1.044 318 I HN 0.373 nan 8.210 nan 0.000 0.399 319 F N 0.980 120.466 119.950 -0.773 0.000 2.348 319 F HA 0.414 4.940 4.527 -0.000 0.000 0.308 319 F C -0.047 175.384 175.800 -0.613 0.000 1.175 319 F CA -1.426 55.875 58.000 -1.164 0.000 1.080 319 F CB -0.318 38.046 39.000 -1.059 0.000 1.341 319 F HN -0.143 nan 8.300 nan 0.000 0.518 320 D N 0.312 120.534 120.400 -0.296 0.000 2.425 320 D HA 0.077 4.716 4.640 -0.000 0.000 0.247 320 D C -0.171 175.935 176.300 -0.324 0.000 1.147 320 D CA 0.203 54.072 54.000 -0.220 0.000 0.879 320 D CB 0.031 40.853 40.800 0.036 0.000 1.179 320 D HN 0.380 nan 8.370 nan 0.000 0.456 321 H N 1.487 120.429 119.070 -0.214 0.000 2.929 321 H HA 0.315 4.871 4.556 -0.001 0.000 0.317 321 H C 1.513 176.819 175.328 -0.037 0.000 1.031 321 H CA 0.966 56.908 56.048 -0.177 0.000 1.466 321 H CB 1.030 30.714 29.762 -0.130 0.000 1.482 321 H HN 0.758 nan 8.280 nan 0.000 0.561 322 G N 3.767 112.620 108.800 0.089 0.000 2.278 322 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.210 322 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.210 322 G C 0.601 175.595 174.900 0.157 0.000 1.000 322 G CA 0.003 45.179 45.100 0.127 0.000 0.635 322 G HN 0.534 nan 8.290 nan 0.000 0.495 323 D N 1.153 121.667 120.400 0.190 0.000 2.336 323 D HA 0.176 4.816 4.640 -0.000 0.000 0.228 323 D C 1.778 178.190 176.300 0.186 0.000 1.120 323 D CA 0.032 54.157 54.000 0.209 0.000 0.839 323 D CB -0.151 40.812 40.800 0.271 0.000 0.932 323 D HN 0.434 nan 8.370 nan 0.000 0.509 324 N N 1.109 119.916 118.700 0.177 0.000 2.223 324 N HA -0.128 4.611 4.740 -0.000 0.000 0.185 324 N C 1.725 177.290 175.510 0.093 0.000 1.016 324 N CA 1.018 54.107 53.050 0.065 0.000 0.863 324 N CB -0.205 38.004 38.487 -0.463 0.000 0.983 324 N HN 0.140 nan 8.380 nan 0.000 0.429 325 A N 0.821 123.813 122.820 0.287 0.000 2.172 325 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 325 A C 1.825 179.511 177.584 0.170 0.000 1.154 325 A CA 0.881 53.167 52.037 0.415 0.000 0.701 325 A CB -0.311 19.007 19.000 0.529 0.000 0.789 325 A HN 0.209 nan 8.150 nan 0.000 0.465 326 K N -0.591 119.702 120.400 -0.178 0.000 2.283 326 K HA -0.173 4.147 4.320 -0.000 0.000 0.202 326 K C 2.062 178.387 176.600 -0.459 0.000 1.048 326 K CA 1.316 57.375 56.287 -0.381 0.000 0.948 326 K CB -0.070 31.968 32.500 -0.770 0.000 0.742 326 K HN 0.695 nan 8.250 nan 0.000 0.458 327 Q N 0.035 119.483 119.800 -0.586 0.000 2.364 327 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 327 Q C 1.318 177.369 176.000 0.085 0.000 0.970 327 Q CA 0.979 56.555 55.803 -0.377 0.000 0.888 327 Q CB 0.053 28.456 28.738 -0.558 0.000 0.951 327 Q HN 0.172 nan 8.270 nan 0.000 0.469 328 F N 0.166 120.287 119.950 0.284 0.000 2.134 328 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 328 F C 2.365 178.278 175.800 0.188 0.000 1.097 328 F CA 1.153 59.294 58.000 0.234 0.000 1.264 328 F CB -0.899 38.160 39.000 0.099 0.000 1.001 328 F HN 0.190 nan 8.300 nan 0.000 0.479 329 A N -0.998 122.036 122.820 0.357 0.000 1.902 329 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 329 A C 2.050 179.760 177.584 0.210 0.000 1.181 329 A CA 1.474 53.647 52.037 0.227 0.000 0.623 329 A CB -1.431 17.662 19.000 0.155 0.000 0.818 329 A HN 0.466 nan 8.150 nan 0.000 0.443 330 Y N -1.436 118.946 120.300 0.137 0.000 2.293 330 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 330 Y C 2.539 178.577 175.900 0.230 0.000 1.137 330 Y CA 1.535 59.751 58.100 0.193 0.000 1.202 330 Y CB -0.258 38.278 38.460 0.127 0.000 0.990 330 Y HN 0.280 nan 8.280 nan 0.000 0.537 331 M N -0.523 119.282 119.600 0.341 0.000 2.200 331 M HA -0.147 4.333 4.480 -0.000 0.000 0.265 331 M C 2.205 178.719 176.300 0.356 0.000 1.066 331 M CA 1.326 56.818 55.300 0.321 0.000 1.127 331 M CB -0.066 32.754 32.600 0.367 0.000 1.379 331 M HN 0.258 nan 8.290 nan 0.000 0.420 332 V N -2.693 117.378 119.914 0.261 0.000 2.591 332 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 332 V C 1.823 177.990 176.094 0.122 0.000 1.053 332 V CA 1.886 64.289 62.300 0.171 0.000 1.068 332 V CB -1.060 30.832 31.823 0.115 0.000 0.689 332 V HN 0.561 nan 8.190 nan 0.000 0.462 333 E N -0.287 119.969 120.200 0.094 0.000 2.153 333 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 333 E C 1.254 177.759 176.600 -0.158 0.000 0.988 333 E CA 1.561 57.915 56.400 -0.076 0.000 0.811 333 E CB -0.135 29.475 29.700 -0.150 0.000 0.746 333 E HN 0.830 nan 8.360 nan 0.000 0.466 334 W N -0.187 121.204 121.300 0.153 0.000 3.086 334 W HA 0.336 4.996 4.660 -0.000 0.000 0.436 334 W C 0.851 177.543 176.519 0.288 0.000 0.939 334 W CA 0.409 57.898 57.345 0.241 0.000 2.108 334 W CB 0.908 30.543 29.460 0.291 0.000 1.093 334 W HN 0.253 nan 8.180 nan 0.000 0.783 335 G N -0.428 108.546 108.800 0.289 0.000 2.192 335 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.193 335 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.193 335 G C 0.141 175.105 174.900 0.107 0.000 0.999 335 G CA -0.656 44.562 45.100 0.197 0.000 0.659 335 G HN 0.113 nan 8.290 nan 0.000 0.503 336 M N 2.109 121.750 119.600 0.068 0.000 2.409 336 M HA 0.472 4.952 4.480 -0.000 0.000 0.329 336 M C 1.187 177.523 176.300 0.059 0.000 1.180 336 M CA -0.134 55.136 55.300 -0.049 0.000 1.053 336 M CB 1.379 33.952 32.600 -0.046 0.000 1.586 336 M HN 0.362 nan 8.290 nan 0.000 0.461 337 T N -0.969 113.623 114.554 0.062 0.000 2.899 337 T HA 0.242 4.592 4.350 -0.000 0.000 0.295 337 T C -2.148 172.583 174.700 0.052 0.000 1.033 337 T CA -1.561 60.574 62.100 0.057 0.000 1.084 337 T CB 0.667 69.567 68.868 0.054 0.000 0.979 337 T HN 0.372 nan 8.240 nan 0.000 0.532 338 P HA -0.152 nan 4.420 nan 0.000 0.218 338 P C 1.668 178.959 177.300 -0.015 0.000 1.154 338 P CA 0.597 63.703 63.100 0.009 0.000 0.872 338 P CB -0.073 31.618 31.700 -0.015 0.000 0.790 339 L N 0.147 121.365 121.223 -0.009 0.000 2.012 339 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 339 L C 2.094 178.972 176.870 0.015 0.000 1.073 339 L CA 1.956 56.788 54.840 -0.013 0.000 0.748 339 L CB -1.318 40.737 42.059 -0.006 0.000 0.891 339 L HN -0.057 nan 8.230 nan 0.000 0.431 340 E N -0.596 119.632 120.200 0.046 0.000 2.110 340 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 340 E C 2.154 178.813 176.600 0.098 0.000 0.988 340 E CA 1.067 57.511 56.400 0.074 0.000 0.804 340 E CB -0.268 29.481 29.700 0.082 0.000 0.745 340 E HN 0.684 nan 8.360 nan 0.000 0.458 341 A N 0.876 123.767 122.820 0.120 0.000 1.898 341 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 341 A C 2.110 179.825 177.584 0.219 0.000 1.181 341 A CA 1.003 53.185 52.037 0.241 0.000 0.620 341 A CB -0.446 18.741 19.000 0.311 0.000 0.819 341 A HN 0.145 nan 8.150 nan 0.000 0.442 342 I N -0.734 119.842 120.570 0.009 0.000 2.439 342 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 342 I C 2.629 178.736 176.117 -0.017 0.000 1.139 342 I CA 1.082 62.311 61.300 -0.118 0.000 1.438 342 I CB -0.372 37.486 38.000 -0.237 0.000 1.085 342 I HN 0.391 nan 8.210 nan 0.000 0.427 343 Q N 0.753 120.567 119.800 0.024 0.000 2.167 343 Q HA -0.139 4.200 4.340 -0.000 0.000 0.202 343 Q C 2.450 178.492 176.000 0.070 0.000 0.970 343 Q CA 1.549 57.376 55.803 0.039 0.000 0.855 343 Q CB -0.206 28.560 28.738 0.046 0.000 0.911 343 Q HN 0.588 nan 8.270 nan 0.000 0.438 344 A N -0.001 122.895 122.820 0.127 0.000 2.067 344 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 344 A C 1.991 179.690 177.584 0.192 0.000 1.158 344 A CA 1.485 53.629 52.037 0.178 0.000 0.661 344 A CB -0.179 18.983 19.000 0.270 0.000 0.801 344 A HN 0.242 nan 8.150 nan 0.000 0.452 345 S N -1.594 114.193 115.700 0.146 0.000 2.557 345 S HA 0.097 4.567 4.470 -0.000 0.000 0.223 345 S C 1.323 175.935 174.600 0.021 0.000 0.969 345 S CA 1.104 59.357 58.200 0.088 0.000 0.927 345 S CB -0.261 62.899 63.200 -0.067 0.000 0.806 345 S HN 0.773 nan 8.310 nan 0.000 0.489 346 T N -0.159 114.396 114.554 0.002 0.000 3.431 346 T HA 0.248 4.598 4.350 -0.000 0.000 0.207 346 T C 1.684 176.373 174.700 -0.017 0.000 0.979 346 T CA 0.457 62.548 62.100 -0.015 0.000 1.141 346 T CB -0.996 67.864 68.868 -0.014 0.000 1.278 346 T HN 0.283 nan 8.240 nan 0.000 0.334 347 I N 0.496 121.070 120.570 0.007 0.000 2.353 347 I HA 0.276 4.446 4.170 -0.000 0.000 0.248 347 I C 2.445 178.558 176.117 -0.006 0.000 1.119 347 I CA 1.058 62.371 61.300 0.020 0.000 1.417 347 I CB -0.440 37.583 38.000 0.038 0.000 1.078 347 I HN 0.030 nan 8.210 nan 0.000 0.421 348 K N 1.633 122.029 120.400 -0.007 0.000 2.025 348 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 348 K C 2.288 178.837 176.600 -0.086 0.000 1.049 348 K CA 2.319 58.600 56.287 -0.010 0.000 0.933 348 K CB -0.909 31.613 32.500 0.037 0.000 0.714 348 K HN 0.646 nan 8.250 nan 0.000 0.438 349 T N -1.196 113.250 114.554 -0.180 0.000 2.708 349 T HA -0.104 4.245 4.350 -0.000 0.000 0.266 349 T C 2.063 176.344 174.700 -0.698 0.000 1.037 349 T CA 1.211 62.995 62.100 -0.527 0.000 1.146 349 T CB -0.669 67.817 68.868 -0.637 0.000 0.865 349 T HN 0.118 nan 8.240 nan 0.000 0.435 350 A N 1.977 124.578 122.820 -0.365 0.000 1.917 350 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 350 A C 2.629 180.180 177.584 -0.055 0.000 1.182 350 A CA 2.440 54.379 52.037 -0.164 0.000 0.633 350 A CB -1.612 17.370 19.000 -0.030 0.000 0.819 350 A HN 0.600 nan 8.150 nan 0.000 0.448 351 T N -0.111 114.416 114.554 -0.044 0.000 2.777 351 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 351 T C 1.833 176.557 174.700 0.039 0.000 1.040 351 T CA 1.352 63.458 62.100 0.010 0.000 1.141 351 T CB -0.395 68.482 68.868 0.014 0.000 0.868 351 T HN 0.331 nan 8.240 nan 0.000 0.444 352 L N 0.783 122.015 121.223 0.014 0.000 2.042 352 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 352 L C 1.813 178.852 176.870 0.282 0.000 1.076 352 L CA 1.799 56.704 54.840 0.108 0.000 0.749 352 L CB -0.973 41.136 42.059 0.084 0.000 0.893 352 L HN 0.126 nan 8.230 nan 0.000 0.432 353 F N 0.795 120.775 119.950 0.049 0.000 2.407 353 F HA 0.241 4.768 4.527 -0.000 0.000 0.299 353 F C 2.141 177.959 175.800 0.031 0.000 1.097 353 F CA 0.413 58.438 58.000 0.041 0.000 1.422 353 F CB -1.464 37.563 39.000 0.044 0.000 1.067 353 F HN 0.302 nan 8.300 nan 0.000 0.539 354 G N 1.112 110.036 108.800 0.208 0.000 2.160 354 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.251 354 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.251 354 G C 0.119 175.073 174.900 0.091 0.000 1.008 354 G CA 0.187 45.355 45.100 0.113 0.000 0.724 354 G HN 0.345 nan 8.290 nan 0.000 0.514 355 I N 0.287 120.927 120.570 0.115 0.000 2.354 355 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 355 I C 0.131 176.251 176.117 0.005 0.000 0.989 355 I CA -1.008 60.331 61.300 0.065 0.000 1.188 355 I CB 1.407 39.473 38.000 0.109 0.000 1.342 355 I HN -0.079 nan 8.210 nan 0.000 0.457 356 E N 4.554 124.718 120.200 -0.061 0.000 2.284 356 E HA 0.222 4.572 4.350 -0.000 0.000 0.255 356 E C 0.397 176.794 176.600 -0.338 0.000 1.052 356 E CA -0.330 55.972 56.400 -0.163 0.000 0.904 356 E CB 0.695 30.316 29.700 -0.131 0.000 1.217 356 E HN 0.740 nan 8.360 nan 0.000 0.438 357 N N -0.033 118.193 118.700 -0.790 0.000 2.741 357 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 357 N C -0.559 174.536 175.510 -0.693 0.000 1.112 357 N CA 1.357 53.636 53.050 -1.285 0.000 0.750 357 N CB -2.227 35.870 38.487 -0.651 0.000 1.119 357 N HN 0.491 nan 8.380 nan 0.000 0.561 358 I N -7.049 113.316 120.570 -0.342 0.000 3.074 358 I HA 0.757 4.927 4.170 -0.000 0.000 0.310 358 I C 1.408 177.663 176.117 0.229 0.000 1.153 358 I CA -0.339 60.993 61.300 0.053 0.000 0.993 358 I CB 1.741 39.770 38.000 0.048 0.000 1.237 358 I HN 0.096 nan 8.210 nan 0.000 0.443 359 G N 1.641 110.566 108.800 0.208 0.000 2.195 359 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.246 359 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.246 359 G C -0.069 174.913 174.900 0.138 0.000 0.984 359 G CA 0.126 45.314 45.100 0.146 0.000 0.633 359 G HN 0.797 nan 8.290 nan 0.000 0.525 360 Q N -0.662 119.253 119.800 0.193 0.000 2.359 360 Q HA 0.604 4.944 4.340 -0.000 0.000 0.274 360 Q C -0.352 175.586 176.000 -0.104 0.000 1.074 360 Q CA -0.954 54.824 55.803 -0.043 0.000 0.810 360 Q CB 2.192 30.733 28.738 -0.328 0.000 1.342 360 Q HN 0.307 nan 8.270 nan 0.000 0.427 361 I N 2.605 123.101 120.570 -0.124 0.000 2.311 361 I HA 0.206 4.375 4.170 -0.000 0.000 0.297 361 I C -0.068 175.846 176.117 -0.339 0.000 1.131 361 I CA 0.404 61.567 61.300 -0.228 0.000 1.289 361 I CB -0.094 37.717 38.000 -0.315 0.000 1.446 361 I HN 0.289 nan 8.210 nan 0.000 0.524 362 K N 4.716 124.904 120.400 -0.353 0.000 2.532 362 K HA 0.379 4.699 4.320 -0.000 0.000 0.265 362 K C -0.905 175.587 176.600 -0.180 0.000 0.948 362 K CA -0.814 55.237 56.287 -0.394 0.000 0.842 362 K CB 2.165 34.162 32.500 -0.839 0.000 1.392 362 K HN 0.348 nan 8.250 nan 0.000 0.436 363 E N 0.136 120.280 120.200 -0.094 0.000 2.324 363 E HA 0.182 4.531 4.350 -0.000 0.000 0.271 363 E C 0.612 177.290 176.600 0.129 0.000 1.028 363 E CA 1.320 57.728 56.400 0.014 0.000 0.890 363 E CB 0.736 30.439 29.700 0.005 0.000 1.004 363 E HN 0.842 nan 8.360 nan 0.000 0.431 364 G N 3.463 112.355 108.800 0.152 0.000 2.258 364 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 364 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 364 G C 0.130 175.171 174.900 0.235 0.000 1.006 364 G CA -0.482 44.728 45.100 0.183 0.000 0.620 364 G HN 0.508 nan 8.290 nan 0.000 0.511 365 F N 2.025 121.975 119.950 -0.001 0.000 2.444 365 F HA 0.414 4.941 4.527 -0.000 0.000 0.331 365 F C 0.920 176.725 175.800 0.009 0.000 1.167 365 F CA -0.565 57.437 58.000 0.004 0.000 1.262 365 F CB 0.479 39.476 39.000 -0.004 0.000 1.196 365 F HN -0.041 nan 8.300 nan 0.000 0.583 366 D N 1.070 121.542 120.400 0.119 0.000 2.399 366 D HA 0.162 4.801 4.640 -0.000 0.000 0.241 366 D C -0.055 176.312 176.300 0.112 0.000 1.133 366 D CA 0.101 54.154 54.000 0.087 0.000 0.890 366 D CB 1.007 41.836 40.800 0.049 0.000 1.201 366 D HN 0.516 nan 8.370 nan 0.000 0.432 367 A N 2.494 125.371 122.820 0.094 0.000 3.077 367 A HA 0.093 4.412 4.320 -0.000 0.000 0.255 367 A C -0.453 177.182 177.584 0.085 0.000 1.728 367 A CA -0.353 51.738 52.037 0.091 0.000 1.383 367 A CB -0.363 18.697 19.000 0.099 0.000 1.097 367 A HN 0.238 nan 8.150 nan 0.000 0.634 368 D N 1.144 121.593 120.400 0.081 0.000 2.467 368 D HA 0.472 5.112 4.640 -0.000 0.000 0.220 368 D C -0.576 175.754 176.300 0.050 0.000 1.103 368 D CA 0.463 54.501 54.000 0.063 0.000 0.886 368 D CB 0.805 41.644 40.800 0.066 0.000 1.025 368 D HN 0.379 nan 8.370 nan 0.000 0.514 369 I N 1.461 122.060 120.570 0.047 0.000 2.533 369 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 369 I C -0.652 175.512 176.117 0.077 0.000 1.056 369 I CA -0.918 60.430 61.300 0.079 0.000 1.057 369 I CB 2.591 40.676 38.000 0.141 0.000 1.240 369 I HN -0.109 nan 8.210 nan 0.000 0.423 370 V N 4.959 124.920 119.914 0.078 0.000 2.448 370 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 370 V C 0.416 176.613 176.094 0.172 0.000 1.025 370 V CA -0.539 61.806 62.300 0.075 0.000 0.859 370 V CB 1.701 33.503 31.823 -0.035 0.000 0.988 370 V HN 0.851 nan 8.190 nan 0.000 0.431 371 G N 3.059 112.054 108.800 0.325 0.000 2.332 371 G HA2 0.588 4.547 3.960 -0.000 0.000 0.310 371 G HA3 0.588 4.547 3.960 -0.000 0.000 0.310 371 G C -1.145 173.828 174.900 0.121 0.000 1.123 371 G CA -0.342 44.895 45.100 0.228 0.000 0.873 371 G HN 0.587 nan 8.290 nan 0.000 0.460 372 V N 3.067 123.010 119.914 0.049 0.000 2.962 372 V HA 0.398 4.517 4.120 -0.000 0.000 0.313 372 V C 0.869 176.967 176.094 0.006 0.000 1.099 372 V CA -0.717 61.594 62.300 0.020 0.000 0.971 372 V CB 2.032 33.845 31.823 -0.017 0.000 1.028 372 V HN 0.733 nan 8.190 nan 0.000 0.430 373 I N 1.897 122.470 120.570 0.006 0.000 2.141 373 I HA -0.011 4.158 4.170 -0.000 0.000 0.236 373 I C 1.129 177.240 176.117 -0.010 0.000 1.071 373 I CA 1.090 62.391 61.300 0.002 0.000 1.345 373 I CB 0.014 38.019 38.000 0.009 0.000 1.066 373 I HN 0.681 nan 8.210 nan 0.000 0.406 374 E N 0.769 120.961 120.200 -0.014 0.000 2.330 374 E HA 0.133 4.482 4.350 -0.000 0.000 0.256 374 E C -0.118 176.463 176.600 -0.031 0.000 1.146 374 E CA -0.743 55.645 56.400 -0.020 0.000 0.945 374 E CB 0.408 30.097 29.700 -0.017 0.000 1.182 374 E HN 0.118 nan 8.360 nan 0.000 0.480 375 N N 1.367 120.046 118.700 -0.035 0.000 2.442 375 N HA 0.048 4.787 4.740 -0.000 0.000 0.265 375 N C -1.999 173.478 175.510 -0.055 0.000 1.138 375 N CA -1.428 51.594 53.050 -0.045 0.000 0.956 375 N CB 1.016 39.477 38.487 -0.043 0.000 1.067 375 N HN 0.135 nan 8.380 nan 0.000 0.474 376 P HA -0.028 nan 4.420 nan 0.000 0.223 376 P C 1.221 178.466 177.300 -0.092 0.000 1.151 376 P CA 0.593 63.630 63.100 -0.105 0.000 0.787 376 P CB 0.418 32.026 31.700 -0.153 0.000 0.788 377 L N -1.420 119.760 121.223 -0.072 0.000 2.341 377 L HA 0.068 4.407 4.340 -0.000 0.000 0.214 377 L C 2.291 179.138 176.870 -0.038 0.000 1.115 377 L CA 1.070 55.877 54.840 -0.054 0.000 0.820 377 L CB -1.225 40.804 42.059 -0.049 0.000 0.944 377 L HN -0.090 nan 8.230 nan 0.000 0.452 378 A N -0.634 122.163 122.820 -0.038 0.000 1.844 378 A HA 0.003 4.323 4.320 -0.000 0.000 0.212 378 A C 1.042 178.612 177.584 -0.023 0.000 1.221 378 A CA 0.817 52.837 52.037 -0.028 0.000 0.607 378 A CB -0.265 18.719 19.000 -0.027 0.000 0.878 378 A HN 0.391 nan 8.150 nan 0.000 0.451 379 N N -0.850 117.833 118.700 -0.027 0.000 2.524 379 N HA 0.368 5.108 4.740 -0.000 0.000 0.261 379 N C -0.072 175.419 175.510 -0.032 0.000 0.998 379 N CA -0.366 52.672 53.050 -0.020 0.000 0.915 379 N CB 0.936 39.416 38.487 -0.013 0.000 1.187 379 N HN 0.235 nan 8.380 nan 0.000 0.507 380 I N 2.539 123.094 120.570 -0.026 0.000 2.676 380 I HA 0.024 4.193 4.170 -0.000 0.000 0.259 380 I C 1.000 177.104 176.117 -0.023 0.000 1.194 380 I CA 0.623 61.890 61.300 -0.053 0.000 1.473 380 I CB 0.210 38.194 38.000 -0.026 0.000 1.096 380 I HN 0.465 nan 8.210 nan 0.000 0.443 381 R N -0.024 120.490 120.500 0.024 0.000 2.823 381 R HA 0.065 4.405 4.340 -0.000 0.000 0.250 381 R C 1.064 177.383 176.300 0.032 0.000 1.332 381 R CA 0.409 56.541 56.100 0.053 0.000 1.259 381 R CB -0.316 30.021 30.300 0.061 0.000 1.225 381 R HN 0.334 nan 8.270 nan 0.000 0.545 382 T N -0.609 113.945 114.554 -0.001 0.000 3.051 382 T HA 0.071 4.420 4.350 -0.000 0.000 0.255 382 T C 1.705 176.404 174.700 -0.002 0.000 1.085 382 T CA 0.216 62.314 62.100 -0.003 0.000 1.109 382 T CB 0.182 69.036 68.868 -0.023 0.000 0.921 382 T HN 0.208 nan 8.240 nan 0.000 0.488 383 L N 1.107 122.311 121.223 -0.031 0.000 2.265 383 L HA -0.035 4.305 4.340 -0.000 0.000 0.215 383 L C 2.491 179.428 176.870 0.111 0.000 1.117 383 L CA 1.213 56.037 54.840 -0.026 0.000 0.782 383 L CB -0.709 41.234 42.059 -0.193 0.000 0.914 383 L HN 0.346 nan 8.230 nan 0.000 0.441 384 E N 0.171 120.449 120.200 0.130 0.000 2.268 384 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 384 E C 0.645 177.315 176.600 0.116 0.000 0.995 384 E CA 0.558 57.044 56.400 0.144 0.000 0.836 384 E CB 0.168 29.937 29.700 0.115 0.000 0.763 384 E HN 0.370 nan 8.360 nan 0.000 0.491 385 E N 1.017 121.269 120.200 0.087 0.000 2.761 385 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 385 E C -0.835 175.802 176.600 0.062 0.000 1.097 385 E CA -0.435 56.011 56.400 0.077 0.000 0.773 385 E CB 1.101 30.841 29.700 0.066 0.000 1.453 385 E HN -0.004 nan 8.360 nan 0.000 0.388 386 V N 0.500 120.454 119.914 0.067 0.000 3.003 386 V HA 0.689 4.808 4.120 -0.000 0.000 0.305 386 V C 0.665 176.800 176.094 0.069 0.000 1.078 386 V CA 0.643 62.975 62.300 0.054 0.000 1.083 386 V CB 1.531 33.376 31.823 0.038 0.000 1.039 386 V HN 0.575 nan 8.190 nan 0.000 0.481 387 A N 2.722 125.595 122.820 0.088 0.000 2.287 387 A HA 0.592 4.912 4.320 -0.000 0.000 0.214 387 A C 0.204 177.899 177.584 0.185 0.000 1.228 387 A CA 0.130 52.233 52.037 0.110 0.000 0.939 387 A CB 0.145 19.199 19.000 0.091 0.000 0.992 387 A HN 1.209 nan 8.150 nan 0.000 0.502 388 F N 0.007 119.959 119.950 0.004 0.000 2.573 388 F HA 0.603 5.130 4.527 -0.000 0.000 0.316 388 F C -1.640 174.166 175.800 0.009 0.000 1.148 388 F CA -0.952 57.048 58.000 -0.001 0.000 0.940 388 F CB 1.979 40.967 39.000 -0.020 0.000 1.214 388 F HN -0.174 nan 8.300 nan 0.000 0.448 389 V N 7.646 127.153 119.914 -0.678 0.000 2.525 389 V HA 0.476 4.596 4.120 -0.000 0.000 0.299 389 V C -0.591 175.096 176.094 -0.678 0.000 1.034 389 V CA -0.609 61.396 62.300 -0.491 0.000 0.863 389 V CB 1.729 33.459 31.823 -0.156 0.000 0.999 389 V HN 0.895 nan 8.190 nan 0.000 0.423 390 M N 5.276 124.567 119.600 -0.515 0.000 2.253 390 M HA 0.580 5.060 4.480 -0.000 0.000 0.314 390 M C -1.067 175.236 176.300 0.005 0.000 1.019 390 M CA -0.498 54.650 55.300 -0.253 0.000 0.932 390 M CB 1.525 34.007 32.600 -0.196 0.000 1.606 390 M HN 0.618 nan 8.290 nan 0.000 0.430 391 K N 4.056 124.566 120.400 0.183 0.000 2.376 391 K HA 0.288 4.608 4.320 -0.000 0.000 0.257 391 K C -0.663 176.057 176.600 0.200 0.000 0.939 391 K CA -0.058 56.338 56.287 0.181 0.000 0.809 391 K CB 1.085 33.666 32.500 0.136 0.000 1.121 391 K HN 0.896 nan 8.250 nan 0.000 0.425 392 E N 2.168 122.444 120.200 0.127 0.000 2.328 392 E HA -0.266 4.084 4.350 -0.000 0.000 0.233 392 E C 0.373 177.042 176.600 0.115 0.000 1.219 392 E CA 0.710 57.177 56.400 0.112 0.000 0.717 392 E CB -1.425 28.339 29.700 0.107 0.000 1.210 392 E HN 1.150 nan 8.360 nan 0.000 0.381 393 G N -0.088 108.781 108.800 0.116 0.000 2.148 393 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.254 393 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.254 393 G C 0.040 175.025 174.900 0.143 0.000 0.981 393 G CA 0.694 45.883 45.100 0.149 0.000 0.670 393 G HN 0.231 nan 8.290 nan 0.000 0.528 394 K N -0.038 120.382 120.400 0.034 0.000 2.292 394 K HA 0.586 4.906 4.320 -0.000 0.000 0.257 394 K C -0.254 176.128 176.600 -0.363 0.000 0.940 394 K CA -0.810 55.386 56.287 -0.152 0.000 0.811 394 K CB 2.968 35.316 32.500 -0.254 0.000 1.120 394 K HN 0.224 nan 8.250 nan 0.000 0.428 395 V N 4.724 124.383 119.914 -0.426 0.000 2.461 395 V HA 0.134 4.254 4.120 -0.000 0.000 0.275 395 V C -0.521 175.268 176.094 -0.508 0.000 1.047 395 V CA 0.415 62.459 62.300 -0.426 0.000 0.955 395 V CB 0.210 31.859 31.823 -0.291 0.000 0.988 395 V HN 0.763 nan 8.190 nan 0.000 0.471 396 Y N 4.365 124.538 120.300 -0.210 0.000 2.483 396 Y HA 0.452 5.002 4.550 -0.000 0.000 0.258 396 Y C 1.039 176.872 175.900 -0.112 0.000 1.083 396 Y CA -0.127 57.898 58.100 -0.124 0.000 1.283 396 Y CB 0.642 39.044 38.460 -0.098 0.000 1.178 396 Y HN 0.497 nan 8.280 nan 0.000 0.515 397 K N 0.852 121.222 120.400 -0.051 0.000 2.482 397 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 397 K C -0.928 175.676 176.600 0.006 0.000 0.936 397 K CA -0.571 55.704 56.287 -0.020 0.000 0.791 397 K CB 1.842 34.337 32.500 -0.010 0.000 1.213 397 K HN -0.045 nan 8.250 nan 0.000 0.428 398 R N 0.000 120.543 120.500 0.072 0.000 2.786 398 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 398 R CA 0.000 56.179 56.100 0.132 0.000 0.921 398 R CB 0.000 30.384 30.300 0.140 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535