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 1htb_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICRTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSICT VLTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 T N -0.388 114.155 114.554 -0.019 0.000 3.028 2 T HA 0.657 5.079 4.350 0.120 0.000 0.262 2 T C 0.701 175.379 174.700 -0.037 0.000 0.916 2 T CA 0.531 62.605 62.100 -0.043 0.000 0.873 2 T CB -0.168 68.654 68.868 -0.077 0.000 1.232 2 T HN 1.235 nan 8.240 nan 0.000 0.529 3 A N 1.161 123.970 122.820 -0.019 0.000 2.565 3 A HA 0.504 4.896 4.320 0.120 0.000 0.237 3 A C 1.858 179.429 177.584 -0.022 0.000 1.053 3 A CA 0.700 52.727 52.037 -0.017 0.000 0.755 3 A CB -1.094 17.900 19.000 -0.011 0.000 0.980 3 A HN 1.637 nan 8.150 nan 0.000 0.506 4 G N 1.634 110.421 108.800 -0.023 0.000 2.245 4 G HA2 -0.273 3.759 3.960 0.120 0.000 0.264 4 G HA3 -0.273 3.759 3.960 0.120 0.000 0.264 4 G C 0.315 175.200 174.900 -0.025 0.000 0.985 4 G CA 1.108 46.194 45.100 -0.023 0.000 0.625 4 G HN 0.927 nan 8.290 nan 0.000 0.536 5 K N -0.077 120.305 120.400 -0.031 0.000 2.166 5 K HA 0.685 5.078 4.320 0.120 0.000 0.245 5 K C 0.191 176.764 176.600 -0.044 0.000 0.967 5 K CA -0.978 55.289 56.287 -0.034 0.000 0.863 5 K CB 2.563 35.041 32.500 -0.036 0.000 1.107 5 K HN 0.011 nan 8.250 nan 0.000 0.436 6 V N 2.727 122.618 119.914 -0.038 0.000 2.686 6 V HA 0.151 4.343 4.120 0.120 0.000 0.295 6 V C 0.245 176.299 176.094 -0.068 0.000 1.055 6 V CA -0.105 62.172 62.300 -0.038 0.000 1.050 6 V CB 0.429 32.242 31.823 -0.017 0.000 0.984 6 V HN 0.529 nan 8.190 nan 0.000 0.482 7 I N 4.734 125.247 120.570 -0.094 0.000 2.460 7 I HA 0.455 4.698 4.170 0.120 0.000 0.298 7 I C 0.082 176.144 176.117 -0.092 0.000 0.989 7 I CA -0.744 60.455 61.300 -0.168 0.000 1.173 7 I CB 1.629 39.395 38.000 -0.388 0.000 1.338 7 I HN 0.370 nan 8.210 nan 0.000 0.456 8 K N 5.938 126.293 120.400 -0.076 0.000 2.389 8 K HA 0.464 4.857 4.320 0.120 0.000 0.261 8 K C -0.971 175.631 176.600 0.003 0.000 1.014 8 K CA -0.258 56.023 56.287 -0.011 0.000 0.920 8 K CB 1.271 33.773 32.500 0.004 0.000 1.149 8 K HN 0.883 nan 8.250 nan 0.000 0.444 9 C N 0.975 120.300 119.300 0.042 0.000 3.235 9 C HA 0.637 5.169 4.460 0.120 0.000 0.351 9 C C -0.543 174.517 174.990 0.117 0.000 1.520 9 C CA -1.165 57.910 59.018 0.095 0.000 1.474 9 C CB 1.303 29.143 27.740 0.167 0.000 2.019 9 C HN 0.475 nan 8.230 nan 0.000 0.446 10 K N 1.001 121.492 120.400 0.151 0.000 2.118 10 K HA 0.785 5.177 4.320 0.120 0.000 0.267 10 K C -0.185 176.542 176.600 0.211 0.000 0.991 10 K CA 0.297 56.703 56.287 0.199 0.000 0.916 10 K CB 1.567 34.232 32.500 0.275 0.000 1.041 10 K HN 1.165 nan 8.250 nan 0.000 0.455 11 A N 0.546 123.521 122.820 0.257 0.000 2.594 11 A HA 0.670 5.062 4.320 0.120 0.000 0.295 11 A C -1.475 176.282 177.584 0.288 0.000 1.071 11 A CA -0.708 51.484 52.037 0.259 0.000 0.685 11 A CB 1.624 20.616 19.000 -0.013 0.000 1.285 11 A HN 0.573 nan 8.150 nan 0.000 0.405 12 A N 1.227 124.239 122.820 0.320 0.000 2.366 12 A HA 0.585 4.977 4.320 0.120 0.000 0.322 12 A C -0.395 177.236 177.584 0.079 0.000 1.397 12 A CA -0.296 51.773 52.037 0.054 0.000 0.984 12 A CB -0.319 18.492 19.000 -0.315 0.000 1.149 12 A HN 1.189 nan 8.150 nan 0.000 0.540 13 V N 3.578 123.491 119.914 -0.000 0.000 2.439 13 V HA 0.286 4.478 4.120 0.120 0.000 0.282 13 V C -0.107 175.848 176.094 -0.232 0.000 1.039 13 V CA -0.428 61.730 62.300 -0.236 0.000 0.913 13 V CB 1.296 32.741 31.823 -0.630 0.000 0.983 13 V HN 0.761 nan 8.190 nan 0.000 0.460 14 L N 4.779 125.862 121.223 -0.234 0.000 2.262 14 L HA 0.427 4.840 4.340 0.120 0.000 0.288 14 L C 0.036 176.739 176.870 -0.279 0.000 1.035 14 L CA 0.256 54.943 54.840 -0.254 0.000 0.820 14 L CB 0.893 42.784 42.059 -0.279 0.000 1.204 14 L HN 0.725 nan 8.230 nan 0.000 0.424 15 W N 2.416 123.689 121.300 -0.046 0.000 2.523 15 W HA 0.190 4.870 4.660 0.034 0.000 0.278 15 W C 0.415 176.913 176.519 -0.035 0.000 1.236 15 W CA -0.077 57.256 57.345 -0.019 0.000 1.306 15 W CB 0.360 29.811 29.460 -0.015 0.000 1.101 15 W HN 0.402 nan 8.180 nan 0.000 0.577 16 E N -1.243 119.033 120.200 0.127 0.000 2.390 16 E HA 0.268 4.690 4.350 0.120 0.000 0.277 16 E C -0.991 175.580 176.600 -0.047 0.000 0.939 16 E CA -0.859 55.566 56.400 0.042 0.000 0.769 16 E CB 2.768 32.499 29.700 0.052 0.000 1.251 16 E HN -0.431 nan 8.360 nan 0.000 0.450 17 V N 2.486 122.368 119.914 -0.054 0.000 2.999 17 V HA -0.080 4.112 4.120 0.120 0.000 0.307 17 V C 0.770 176.810 176.094 -0.090 0.000 1.084 17 V CA 0.699 62.948 62.300 -0.084 0.000 1.155 17 V CB 0.341 32.131 31.823 -0.056 0.000 0.975 17 V HN 0.782 nan 8.190 nan 0.000 0.490 18 K N 0.048 120.380 120.400 -0.114 0.000 3.193 18 K HA -0.184 4.208 4.320 0.120 0.000 0.294 18 K C -0.071 176.458 176.600 -0.119 0.000 1.185 18 K CA 0.961 57.184 56.287 -0.108 0.000 0.866 18 K CB -0.545 31.912 32.500 -0.073 0.000 1.227 18 K HN 0.514 nan 8.250 nan 0.000 0.467 19 K N 0.286 120.592 120.400 -0.155 0.000 2.203 19 K HA 0.408 4.800 4.320 0.120 0.000 0.251 19 K C -2.557 173.904 176.600 -0.232 0.000 0.944 19 K CA -2.197 54.007 56.287 -0.139 0.000 0.829 19 K CB 1.408 33.862 32.500 -0.077 0.000 1.125 19 K HN -0.231 nan 8.250 nan 0.000 0.430 20 P HA 0.049 nan 4.420 nan 0.000 0.268 20 P C -0.424 176.756 177.300 -0.200 0.000 1.208 20 P CA 0.003 63.003 63.100 -0.167 0.000 0.777 20 P CB 0.243 31.909 31.700 -0.058 0.000 0.875 21 F N 0.467 120.313 119.950 -0.173 0.000 2.484 21 F HA 0.177 4.771 4.527 0.112 0.000 0.360 21 F C 1.374 177.112 175.800 -0.103 0.000 1.101 21 F CA 0.684 58.573 58.000 -0.186 0.000 1.251 21 F CB 0.369 39.183 39.000 -0.310 0.000 1.132 21 F HN 0.081 nan 8.300 nan 0.000 0.570 22 S N 4.743 120.546 115.700 0.171 0.000 2.433 22 S HA 0.532 5.074 4.470 0.120 0.000 0.310 22 S C -0.376 174.300 174.600 0.126 0.000 1.097 22 S CA -0.718 57.585 58.200 0.171 0.000 1.103 22 S CB 0.098 63.509 63.200 0.351 0.000 0.992 22 S HN 0.456 nan 8.310 nan 0.000 0.469 23 I N 5.502 126.113 120.570 0.068 0.000 2.308 23 I HA 0.252 4.494 4.170 0.120 0.000 0.293 23 I C 0.476 176.665 176.117 0.119 0.000 1.078 23 I CA -0.094 61.238 61.300 0.054 0.000 1.292 23 I CB 0.308 38.293 38.000 -0.025 0.000 1.423 23 I HN 0.563 nan 8.210 nan 0.000 0.493 24 E N 5.120 125.407 120.200 0.145 0.000 2.264 24 E HA 0.379 4.802 4.350 0.120 0.000 0.260 24 E C -0.999 175.684 176.600 0.138 0.000 0.961 24 E CA -0.774 55.724 56.400 0.163 0.000 0.834 24 E CB 1.668 31.493 29.700 0.209 0.000 1.230 24 E HN 0.343 nan 8.360 nan 0.000 0.412 25 D N 1.554 122.031 120.400 0.128 0.000 2.373 25 D HA 0.265 4.977 4.640 0.120 0.000 0.227 25 D C -0.285 176.075 176.300 0.101 0.000 1.091 25 D CA -0.197 53.867 54.000 0.107 0.000 0.840 25 D CB 1.479 42.334 40.800 0.091 0.000 1.060 25 D HN 0.184 nan 8.370 nan 0.000 0.502 26 V N 0.229 120.194 119.914 0.086 0.000 3.019 26 V HA 0.660 4.852 4.120 0.120 0.000 0.317 26 V C -0.315 175.835 176.094 0.093 0.000 1.094 26 V CA -0.896 61.456 62.300 0.086 0.000 1.000 26 V CB 2.295 34.142 31.823 0.040 0.000 1.060 26 V HN 0.123 nan 8.190 nan 0.000 0.443 27 E N 1.488 121.754 120.200 0.110 0.000 2.133 27 E HA 0.627 5.049 4.350 0.120 0.000 0.274 27 E C -0.900 175.786 176.600 0.144 0.000 0.930 27 E CA -0.339 56.116 56.400 0.091 0.000 0.770 27 E CB 1.810 31.551 29.700 0.069 0.000 1.104 27 E HN 0.690 nan 8.360 nan 0.000 0.403 28 V N 2.601 122.587 119.914 0.120 0.000 2.394 28 V HA 0.634 4.827 4.120 0.120 0.000 0.282 28 V C 0.293 176.405 176.094 0.031 0.000 1.031 28 V CA -0.955 61.432 62.300 0.145 0.000 0.881 28 V CB 1.344 33.275 31.823 0.178 0.000 0.982 28 V HN 0.801 nan 8.190 nan 0.000 0.451 29 A N 7.922 130.738 122.820 -0.006 0.000 2.304 29 A HA 0.752 5.144 4.320 0.120 0.000 0.271 29 A C -2.168 175.399 177.584 -0.028 0.000 1.091 29 A CA -1.496 50.529 52.037 -0.021 0.000 0.812 29 A CB 0.100 19.083 19.000 -0.028 0.000 1.056 29 A HN 0.667 nan 8.150 nan 0.000 0.489 30 P HA 0.180 nan 4.420 nan 0.000 0.269 30 P C -2.670 174.615 177.300 -0.025 0.000 1.215 30 P CA -0.916 62.169 63.100 -0.025 0.000 0.780 30 P CB -0.246 31.439 31.700 -0.025 0.000 0.898 31 P HA 0.170 nan 4.420 nan 0.000 0.275 31 P C -0.059 177.224 177.300 -0.028 0.000 1.227 31 P CA 0.094 63.181 63.100 -0.022 0.000 0.781 31 P CB 1.094 32.787 31.700 -0.012 0.000 0.906 32 K N 1.338 121.724 120.400 -0.024 0.000 2.627 32 K HA 0.512 4.904 4.320 0.120 0.000 0.269 32 K C 0.528 177.108 176.600 -0.033 0.000 1.029 32 K CA -0.750 55.524 56.287 -0.022 0.000 1.026 32 K CB 0.181 32.676 32.500 -0.007 0.000 1.350 32 K HN 0.496 nan 8.250 nan 0.000 0.506 33 A N 0.537 123.336 122.820 -0.035 0.000 2.540 33 A HA 0.066 4.458 4.320 0.120 0.000 0.239 33 A C -0.640 176.950 177.584 0.010 0.000 1.061 33 A CA 0.258 52.214 52.037 -0.136 0.000 0.758 33 A CB -0.903 18.037 19.000 -0.101 0.000 0.991 33 A HN 0.748 nan 8.150 nan 0.000 0.502 34 Y N -1.030 119.257 120.300 -0.021 0.000 4.177 34 Y HA -0.218 4.403 4.550 0.119 0.000 0.227 34 Y C 0.362 176.247 175.900 -0.025 0.000 1.154 34 Y CA 1.378 59.465 58.100 -0.022 0.000 1.887 34 Y CB -2.321 36.124 38.460 -0.024 0.000 1.594 34 Y HN 0.810 nan 8.280 nan 0.000 0.668 35 E N -0.653 119.583 120.200 0.060 0.000 2.336 35 E HA 0.806 5.229 4.350 0.120 0.000 0.267 35 E C -0.849 175.760 176.600 0.014 0.000 0.906 35 E CA -1.302 55.117 56.400 0.033 0.000 0.781 35 E CB 2.948 32.653 29.700 0.009 0.000 1.261 35 E HN -0.060 nan 8.360 nan 0.000 0.436 36 V N 1.585 121.510 119.914 0.019 0.000 2.588 36 V HA 0.397 4.589 4.120 0.120 0.000 0.304 36 V C -0.339 175.772 176.094 0.029 0.000 1.042 36 V CA -0.818 61.493 62.300 0.019 0.000 0.877 36 V CB 1.810 33.645 31.823 0.020 0.000 0.996 36 V HN 0.536 nan 8.190 nan 0.000 0.425 37 R N 4.347 124.869 120.500 0.036 0.000 2.294 37 R HA 0.712 5.124 4.340 0.120 0.000 0.319 37 R C -1.303 175.041 176.300 0.073 0.000 0.984 37 R CA -0.419 55.722 56.100 0.067 0.000 0.861 37 R CB 0.937 31.282 30.300 0.075 0.000 1.104 37 R HN 0.718 nan 8.270 nan 0.000 0.451 38 I N 3.251 123.862 120.570 0.068 0.000 2.603 38 I HA 0.324 4.566 4.170 0.120 0.000 0.300 38 I C -0.300 175.757 176.117 -0.099 0.000 1.017 38 I CA -0.930 60.368 61.300 -0.004 0.000 1.098 38 I CB 2.128 40.111 38.000 -0.029 0.000 1.279 38 I HN 0.426 nan 8.210 nan 0.000 0.437 39 K N 5.380 125.635 120.400 -0.242 0.000 2.263 39 K HA 0.446 4.838 4.320 0.120 0.000 0.272 39 K C -0.720 175.571 176.600 -0.515 0.000 1.033 39 K CA -0.738 55.174 56.287 -0.625 0.000 0.884 39 K CB 1.026 33.209 32.500 -0.529 0.000 1.107 39 K HN 0.441 nan 8.250 nan 0.000 0.460 40 M N 4.149 123.328 119.600 -0.702 0.000 2.228 40 M HA 0.046 4.598 4.480 0.120 0.000 0.351 40 M C 0.106 176.044 176.300 -0.604 0.000 1.233 40 M CA 0.276 55.134 55.300 -0.738 0.000 1.129 40 M CB 1.504 33.316 32.600 -1.313 0.000 1.604 40 M HN 0.589 nan 8.290 nan 0.000 0.457 41 V N 2.061 121.813 119.914 -0.270 0.000 2.996 41 V HA 0.548 4.740 4.120 0.120 0.000 0.235 41 V C 0.077 176.284 176.094 0.188 0.000 1.205 41 V CA 0.631 62.911 62.300 -0.033 0.000 1.225 41 V CB 0.387 32.188 31.823 -0.037 0.000 0.995 41 V HN 0.868 nan 8.190 nan 0.000 0.484 42 A N 0.669 123.580 122.820 0.151 0.000 2.459 42 A HA 0.730 5.122 4.320 0.120 0.000 0.296 42 A C -1.135 176.582 177.584 0.223 0.000 1.039 42 A CA -0.306 51.865 52.037 0.224 0.000 0.698 42 A CB 1.951 21.013 19.000 0.104 0.000 1.261 42 A HN 0.685 nan 8.150 nan 0.000 0.405 43 V N 0.113 120.217 119.914 0.316 0.000 2.604 43 V HA 0.985 5.177 4.120 0.120 0.000 0.305 43 V C 0.283 176.492 176.094 0.193 0.000 1.043 43 V CA -0.025 62.450 62.300 0.291 0.000 0.888 43 V CB 1.351 33.492 31.823 0.530 0.000 0.995 43 V HN 1.504 nan 8.190 nan 0.000 0.429 44 G N 2.900 111.774 108.800 0.124 0.000 2.410 44 G HA2 0.691 4.724 3.960 0.120 0.000 0.330 44 G HA3 0.691 4.724 3.960 0.120 0.000 0.330 44 G C -0.700 174.242 174.900 0.071 0.000 1.142 44 G CA -0.996 44.136 45.100 0.052 0.000 0.902 44 G HN 0.856 nan 8.290 nan 0.000 0.491 45 I N 1.334 121.886 120.570 -0.031 0.000 2.287 45 I HA 0.166 4.408 4.170 0.120 0.000 0.290 45 I C 0.340 176.388 176.117 -0.115 0.000 1.069 45 I CA -0.398 60.839 61.300 -0.105 0.000 1.237 45 I CB 0.805 38.518 38.000 -0.478 0.000 1.418 45 I HN 0.307 nan 8.210 nan 0.000 0.481 46 C N 6.237 125.524 119.300 -0.021 0.000 2.405 46 C HA 0.288 4.820 4.460 0.120 0.000 0.365 46 C C 2.080 177.085 174.990 0.025 0.000 1.233 46 C CA -0.540 58.475 59.018 -0.005 0.000 2.230 46 C CB 1.025 28.772 27.740 0.011 0.000 2.443 46 C HN 0.934 nan 8.230 nan 0.000 0.556 47 R N 1.968 122.435 120.500 -0.055 0.000 2.127 47 R HA -0.085 4.327 4.340 0.120 0.000 0.238 47 R C 1.896 178.019 176.300 -0.294 0.000 1.134 47 R CA 2.667 58.666 56.100 -0.167 0.000 0.975 47 R CB -0.929 29.240 30.300 -0.218 0.000 0.865 47 R HN 0.912 nan 8.270 nan 0.000 0.447 48 T N 0.830 115.301 114.554 -0.139 0.000 2.849 48 T HA -0.109 4.313 4.350 0.120 0.000 0.270 48 T C 0.904 175.693 174.700 0.147 0.000 1.066 48 T CA 1.524 63.613 62.100 -0.019 0.000 1.130 48 T CB -0.253 68.611 68.868 -0.006 0.000 0.864 48 T HN 0.357 nan 8.240 nan 0.000 0.481 49 D N 1.007 121.564 120.400 0.261 0.000 2.149 49 D HA -0.069 4.643 4.640 0.120 0.000 0.201 49 D C 1.887 178.382 176.300 0.324 0.000 0.972 49 D CA 0.926 55.114 54.000 0.313 0.000 0.835 49 D CB -0.287 40.879 40.800 0.610 0.000 0.966 49 D HN 0.333 nan 8.370 nan 0.000 0.476 50 D N -0.134 120.481 120.400 0.358 0.000 2.178 50 D HA -0.146 4.566 4.640 0.120 0.000 0.202 50 D C 1.832 178.273 176.300 0.235 0.000 0.974 50 D CA 0.863 55.076 54.000 0.355 0.000 0.841 50 D CB 0.084 41.080 40.800 0.326 0.000 0.953 50 D HN 0.109 nan 8.370 nan 0.000 0.478 51 H N -0.629 118.530 119.070 0.148 0.000 2.422 51 H HA -0.057 4.571 4.556 0.120 0.000 0.298 51 H C 2.187 177.534 175.328 0.032 0.000 1.098 51 H CA 0.892 56.991 56.048 0.085 0.000 1.315 51 H CB -0.432 29.379 29.762 0.081 0.000 1.382 51 H HN 0.125 nan 8.280 nan 0.000 0.523 52 V N -0.032 119.948 119.914 0.110 0.000 2.379 52 V HA -0.151 4.041 4.120 0.120 0.000 0.245 52 V C 2.650 178.711 176.094 -0.055 0.000 1.044 52 V CA 1.090 63.374 62.300 -0.027 0.000 1.036 52 V CB -0.544 31.143 31.823 -0.227 0.000 0.664 52 V HN 0.194 nan 8.190 nan 0.000 0.453 53 V N 1.177 121.056 119.914 -0.060 0.000 2.407 53 V HA -0.195 3.997 4.120 0.120 0.000 0.248 53 V C 2.543 178.596 176.094 -0.068 0.000 1.055 53 V CA 2.207 64.423 62.300 -0.141 0.000 1.049 53 V CB -0.815 30.879 31.823 -0.215 0.000 0.662 53 V HN 0.746 nan 8.190 nan 0.000 0.455 54 S N -0.211 115.499 115.700 0.017 0.000 2.561 54 S HA 0.231 4.773 4.470 0.120 0.000 0.225 54 S C 1.674 176.274 174.600 0.000 0.000 0.977 54 S CA 0.794 59.003 58.200 0.015 0.000 0.926 54 S CB 0.413 63.656 63.200 0.072 0.000 0.769 54 S HN 1.179 nan 8.310 nan 0.000 0.533 55 G N 1.443 110.242 108.800 -0.002 0.000 2.175 55 G HA2 -0.295 3.737 3.960 0.120 0.000 0.244 55 G HA3 -0.295 3.737 3.960 0.120 0.000 0.244 55 G C 0.516 175.413 174.900 -0.006 0.000 0.982 55 G CA 0.257 45.350 45.100 -0.011 0.000 0.641 55 G HN 0.584 nan 8.290 nan 0.000 0.527 56 N N -0.636 118.065 118.700 0.002 0.000 2.457 56 N HA 0.282 5.094 4.740 0.120 0.000 0.180 56 N C 0.598 176.084 175.510 -0.040 0.000 1.050 56 N CA 0.511 53.534 53.050 -0.045 0.000 0.906 56 N CB 0.372 38.782 38.487 -0.129 0.000 0.968 56 N HN 0.433 nan 8.380 nan 0.000 0.445 57 L N 1.389 122.624 121.223 0.020 0.000 2.381 57 L HA 0.449 4.861 4.340 0.120 0.000 0.274 57 L C -1.175 175.722 176.870 0.044 0.000 0.988 57 L CA -0.708 54.161 54.840 0.050 0.000 0.824 57 L CB 1.815 43.953 42.059 0.132 0.000 1.263 57 L HN -0.218 nan 8.230 nan 0.000 0.410 58 V N 3.200 123.137 119.914 0.039 0.000 2.481 58 V HA 0.657 4.849 4.120 0.120 0.000 0.286 58 V C 0.101 176.226 176.094 0.051 0.000 1.042 58 V CA -0.208 62.108 62.300 0.027 0.000 0.928 58 V CB 1.602 33.432 31.823 0.012 0.000 0.986 58 V HN 0.851 nan 8.190 nan 0.000 0.462 59 T N 4.783 119.355 114.554 0.031 0.000 2.977 59 T HA 0.419 4.841 4.350 0.120 0.000 0.345 59 T C -3.015 171.659 174.700 -0.042 0.000 1.562 59 T CA -0.900 61.226 62.100 0.044 0.000 1.090 59 T CB 2.058 71.029 68.868 0.173 0.000 1.383 59 T HN 0.461 nan 8.240 nan 0.000 0.484 60 P HA 0.278 nan 4.420 nan 0.000 0.262 60 P C -0.859 176.288 177.300 -0.255 0.000 1.182 60 P CA 0.008 62.891 63.100 -0.363 0.000 0.761 60 P CB 0.255 31.407 31.700 -0.913 0.000 0.795 61 L N 5.068 126.233 121.223 -0.096 0.000 2.333 61 L HA 0.548 4.960 4.340 0.120 0.000 0.269 61 L C -1.886 175.106 176.870 0.204 0.000 1.010 61 L CA -2.310 52.560 54.840 0.052 0.000 0.818 61 L CB 1.807 43.884 42.059 0.030 0.000 1.306 61 L HN 0.262 nan 8.230 nan 0.000 0.430 62 P HA 0.203 nan 4.420 nan 0.000 0.272 62 P C -1.010 176.321 177.300 0.051 0.000 1.230 62 P CA -0.127 62.993 63.100 0.033 0.000 0.788 62 P CB 2.328 33.957 31.700 -0.118 0.000 0.949 63 V N 2.249 122.114 119.914 -0.081 0.000 3.120 63 V HA 0.426 4.618 4.120 0.120 0.000 0.303 63 V C -1.139 174.915 176.094 -0.066 0.000 1.238 63 V CA -1.004 61.298 62.300 0.002 0.000 1.008 63 V CB 2.300 34.151 31.823 0.047 0.000 1.064 63 V HN 0.371 nan 8.190 nan 0.000 0.434 64 I N 6.190 126.738 120.570 -0.037 0.000 2.330 64 I HA 0.363 4.605 4.170 0.120 0.000 0.286 64 I C 0.144 176.299 176.117 0.062 0.000 1.025 64 I CA -0.273 60.993 61.300 -0.056 0.000 1.197 64 I CB 1.289 39.079 38.000 -0.351 0.000 1.358 64 I HN 0.476 nan 8.210 nan 0.000 0.467 65 L N 5.080 126.360 121.223 0.096 0.000 2.540 65 L HA 0.682 5.094 4.340 0.120 0.000 0.215 65 L C 0.709 177.289 176.870 -0.483 0.000 1.204 65 L CA -0.391 54.406 54.840 -0.072 0.000 0.841 65 L CB 0.373 42.436 42.059 0.007 0.000 1.420 65 L HN 0.769 nan 8.230 nan 0.000 0.519 66 G N -0.180 108.181 108.800 -0.731 0.000 3.069 66 G HA2 -0.013 4.019 3.960 0.120 0.000 0.686 66 G HA3 -0.013 4.019 3.960 0.120 0.000 0.686 66 G C -0.473 174.364 174.900 -0.104 0.000 1.161 66 G CA -0.103 44.347 45.100 -1.082 0.000 0.804 66 G HN 1.079 nan 8.290 nan 0.000 0.608 67 H N -0.065 118.907 119.070 -0.163 0.000 3.943 67 H HA 0.244 4.871 4.556 0.119 0.000 0.265 67 H C 0.210 175.568 175.328 0.049 0.000 1.133 67 H CA 0.483 56.514 56.048 -0.028 0.000 1.188 67 H CB 0.533 30.240 29.762 -0.092 0.000 1.486 67 H HN 0.602 nan 8.280 nan 0.000 0.795 68 E N 1.667 121.619 120.200 -0.413 0.000 2.042 68 E HA 0.613 5.035 4.350 0.120 0.000 0.260 68 E C -0.910 175.671 176.600 -0.033 0.000 0.975 68 E CA -0.395 55.892 56.400 -0.189 0.000 0.799 68 E CB 0.413 29.959 29.700 -0.256 0.000 1.131 68 E HN 0.508 nan 8.360 nan 0.000 0.423 69 A N 2.731 125.564 122.820 0.022 0.000 2.568 69 A HA 0.923 5.316 4.320 0.120 0.000 0.291 69 A C -1.580 176.016 177.584 0.020 0.000 1.159 69 A CA -0.266 51.792 52.037 0.036 0.000 0.679 69 A CB 1.768 20.789 19.000 0.036 0.000 1.285 69 A HN 0.550 nan 8.150 nan 0.000 0.428 70 A N -0.809 122.011 122.820 0.001 0.000 2.517 70 A HA 0.893 5.285 4.320 0.120 0.000 0.297 70 A C -0.184 177.367 177.584 -0.056 0.000 1.050 70 A CA 0.206 52.231 52.037 -0.020 0.000 0.694 70 A CB 1.270 20.260 19.000 -0.017 0.000 1.277 70 A HN 2.518 nan 8.150 nan 0.000 0.400 71 G N -0.043 108.715 108.800 -0.069 0.000 2.619 71 G HA2 0.611 4.643 3.960 0.120 0.000 0.305 71 G HA3 0.611 4.643 3.960 0.120 0.000 0.305 71 G C -1.954 172.895 174.900 -0.085 0.000 1.330 71 G CA -0.509 44.523 45.100 -0.113 0.000 0.789 71 G HN 0.681 nan 8.290 nan 0.000 0.487 72 I N 0.287 120.795 120.570 -0.104 0.000 2.474 72 I HA 0.377 4.619 4.170 0.120 0.000 0.294 72 I C 0.284 176.370 176.117 -0.053 0.000 1.005 72 I CA -0.721 60.540 61.300 -0.065 0.000 1.113 72 I CB 2.174 40.139 38.000 -0.057 0.000 1.289 72 I HN 0.224 nan 8.210 nan 0.000 0.436 73 V N 6.375 126.274 119.914 -0.024 0.000 2.458 73 V HA -0.006 4.186 4.120 0.120 0.000 0.287 73 V C 1.431 177.534 176.094 0.015 0.000 1.009 73 V CA 0.217 62.515 62.300 -0.003 0.000 1.091 73 V CB 0.304 32.127 31.823 0.000 0.000 0.960 73 V HN 0.862 nan 8.190 nan 0.000 0.476 74 E N 3.604 123.832 120.200 0.046 0.000 2.122 74 E HA -0.022 4.400 4.350 0.120 0.000 0.190 74 E C 0.733 177.365 176.600 0.053 0.000 0.977 74 E CA 1.130 57.581 56.400 0.085 0.000 0.820 74 E CB 0.634 30.457 29.700 0.204 0.000 0.770 74 E HN 0.856 nan 8.360 nan 0.000 0.462 75 S N -0.874 114.850 115.700 0.040 0.000 2.567 75 S HA 0.490 5.033 4.470 0.120 0.000 0.270 75 S C -0.668 173.936 174.600 0.007 0.000 1.152 75 S CA -0.466 57.744 58.200 0.017 0.000 0.835 75 S CB 1.527 64.734 63.200 0.010 0.000 1.115 75 S HN 0.122 nan 8.310 nan 0.000 0.459 76 V N -0.674 119.236 119.914 -0.008 0.000 2.864 76 V HA 1.020 5.212 4.120 0.120 0.000 0.314 76 V C 0.548 176.619 176.094 -0.039 0.000 1.073 76 V CA -0.208 62.081 62.300 -0.019 0.000 0.956 76 V CB 1.128 32.938 31.823 -0.022 0.000 1.023 76 V HN 1.427 nan 8.190 nan 0.000 0.435 77 G N 1.590 110.357 108.800 -0.054 0.000 2.477 77 G HA2 0.554 4.586 3.960 0.120 0.000 0.304 77 G HA3 0.554 4.586 3.960 0.120 0.000 0.304 77 G C -0.199 174.614 174.900 -0.144 0.000 1.175 77 G CA -0.529 44.520 45.100 -0.085 0.000 0.907 77 G HN 1.172 nan 8.290 nan 0.000 0.509 78 E N -0.613 119.488 120.200 -0.166 0.000 2.502 78 E HA 0.361 4.783 4.350 0.120 0.000 0.261 78 E C 1.115 177.468 176.600 -0.411 0.000 0.974 78 E CA 0.255 56.527 56.400 -0.213 0.000 0.936 78 E CB 0.484 30.082 29.700 -0.170 0.000 0.926 78 E HN 1.224 nan 8.360 nan 0.000 0.459 79 G N 1.969 110.552 108.800 -0.362 0.000 2.308 79 G HA2 -0.297 3.735 3.960 0.120 0.000 0.221 79 G HA3 -0.297 3.735 3.960 0.120 0.000 0.221 79 G C 0.306 175.055 174.900 -0.252 0.000 1.032 79 G CA -0.184 44.607 45.100 -0.515 0.000 0.623 79 G HN 0.612 nan 8.290 nan 0.000 0.506 80 V N 2.657 122.456 119.914 -0.192 0.000 2.617 80 V HA 0.380 4.573 4.120 0.120 0.000 0.304 80 V C 1.693 177.776 176.094 -0.018 0.000 1.040 80 V CA 1.928 64.205 62.300 -0.038 0.000 1.149 80 V CB 1.114 32.917 31.823 -0.033 0.000 0.914 80 V HN 1.022 nan 8.190 nan 0.000 0.487 81 T N -1.360 113.206 114.554 0.020 0.000 2.992 81 T HA -0.034 4.388 4.350 0.120 0.000 0.255 81 T C 1.362 176.070 174.700 0.013 0.000 0.938 81 T CA 0.477 62.585 62.100 0.013 0.000 0.895 81 T CB 0.088 68.971 68.868 0.026 0.000 1.221 81 T HN 0.689 nan 8.240 nan 0.000 0.512 82 T N -0.015 114.550 114.554 0.020 0.000 3.088 82 T HA 0.438 4.860 4.350 0.120 0.000 0.259 82 T C 0.466 175.170 174.700 0.006 0.000 1.122 82 T CA -0.051 62.057 62.100 0.013 0.000 1.095 82 T CB 0.126 69.003 68.868 0.016 0.000 0.930 82 T HN 0.342 nan 8.240 nan 0.000 0.508 83 V N -0.370 119.547 119.914 0.005 0.000 3.178 83 V HA 0.742 4.934 4.120 0.120 0.000 0.302 83 V C -1.881 174.212 176.094 -0.002 0.000 1.262 83 V CA -1.081 61.220 62.300 0.001 0.000 1.030 83 V CB 2.696 34.521 31.823 0.003 0.000 1.074 83 V HN 0.226 nan 8.190 nan 0.000 0.438 84 K N 3.152 123.550 120.400 -0.004 0.000 2.509 84 K HA 0.694 5.086 4.320 0.120 0.000 0.266 84 K C -2.926 173.672 176.600 -0.003 0.000 0.987 84 K CA -1.950 54.334 56.287 -0.005 0.000 0.868 84 K CB 2.274 34.770 32.500 -0.006 0.000 1.421 84 K HN 0.351 nan 8.250 nan 0.000 0.444 85 P HA 0.002 nan 4.420 nan 0.000 0.266 85 P C 0.384 177.684 177.300 -0.000 0.000 1.193 85 P CA 1.257 64.358 63.100 0.002 0.000 0.770 85 P CB 0.477 32.179 31.700 0.004 0.000 0.836 86 G N 1.152 109.952 108.800 -0.001 0.000 2.267 86 G HA2 -0.216 3.816 3.960 0.120 0.000 0.257 86 G HA3 -0.216 3.816 3.960 0.120 0.000 0.257 86 G C 0.101 174.996 174.900 -0.009 0.000 0.998 86 G CA -0.111 44.987 45.100 -0.004 0.000 0.620 86 G HN 0.529 nan 8.290 nan 0.000 0.529 87 D N 1.297 121.692 120.400 -0.008 0.000 2.414 87 D HA 0.334 5.046 4.640 0.120 0.000 0.242 87 D C 0.686 176.978 176.300 -0.014 0.000 1.129 87 D CA 0.319 54.313 54.000 -0.010 0.000 0.885 87 D CB 0.648 41.443 40.800 -0.007 0.000 1.198 87 D HN 0.305 nan 8.370 nan 0.000 0.437 88 K N 1.137 121.528 120.400 -0.014 0.000 2.297 88 K HA 0.336 4.728 4.320 0.120 0.000 0.286 88 K C -0.175 176.415 176.600 -0.016 0.000 1.053 88 K CA -0.545 55.731 56.287 -0.018 0.000 0.940 88 K CB 1.144 33.635 32.500 -0.014 0.000 1.019 88 K HN 0.240 nan 8.250 nan 0.000 0.475 89 V N 0.540 120.443 119.914 -0.019 0.000 3.040 89 V HA 0.621 4.813 4.120 0.120 0.000 0.312 89 V C -0.551 175.538 176.094 -0.009 0.000 1.115 89 V CA -1.113 61.180 62.300 -0.012 0.000 0.998 89 V CB 1.893 33.711 31.823 -0.008 0.000 1.042 89 V HN 0.608 nan 8.190 nan 0.000 0.433 90 I N 2.756 123.328 120.570 0.004 0.000 2.410 90 I HA 0.492 4.735 4.170 0.120 0.000 0.286 90 I C -2.640 173.505 176.117 0.047 0.000 1.009 90 I CA -2.101 59.212 61.300 0.022 0.000 1.111 90 I CB 2.775 40.790 38.000 0.024 0.000 1.262 90 I HN 0.503 nan 8.210 nan 0.000 0.443 91 P HA 0.230 nan 4.420 nan 0.000 0.276 91 P C -1.042 176.343 177.300 0.142 0.000 1.230 91 P CA -0.124 63.028 63.100 0.085 0.000 0.776 91 P CB 0.536 32.286 31.700 0.084 0.000 0.888 92 L N 4.215 125.521 121.223 0.138 0.000 2.272 92 L HA 0.384 4.796 4.340 0.120 0.000 0.289 92 L C 1.363 178.330 176.870 0.161 0.000 1.032 92 L CA -0.647 54.310 54.840 0.195 0.000 0.810 92 L CB 0.551 42.690 42.059 0.134 0.000 1.205 92 L HN 0.432 nan 8.230 nan 0.000 0.422 93 F N -0.011 119.995 119.950 0.093 0.000 2.604 93 F HA 0.108 4.707 4.527 0.120 0.000 0.298 93 F C 0.535 176.316 175.800 -0.031 0.000 1.131 93 F CA -0.082 57.889 58.000 -0.050 0.000 1.457 93 F CB -0.294 38.619 39.000 -0.145 0.000 1.095 93 F HN 0.296 nan 8.300 nan 0.000 0.574 94 T N 4.175 118.634 114.554 -0.158 0.000 2.906 94 T HA 0.318 4.740 4.350 0.120 0.000 0.302 94 T C -2.600 172.102 174.700 0.003 0.000 1.002 94 T CA -1.386 60.686 62.100 -0.047 0.000 0.988 94 T CB 2.264 71.127 68.868 -0.007 0.000 0.972 94 T HN -0.122 nan 8.240 nan 0.000 0.447 95 P HA 0.164 nan 4.420 nan 0.000 0.277 95 P C -0.747 176.530 177.300 -0.038 0.000 1.276 95 P CA -0.434 62.650 63.100 -0.026 0.000 0.788 95 P CB 0.996 32.672 31.700 -0.041 0.000 1.114 96 Q N -0.156 119.621 119.800 -0.038 0.000 3.244 96 Q HA 0.207 4.619 4.340 0.120 0.000 0.249 96 Q C 0.991 176.967 176.000 -0.041 0.000 0.951 96 Q CA -0.410 55.369 55.803 -0.040 0.000 0.740 96 Q CB -0.249 28.466 28.738 -0.038 0.000 1.334 96 Q HN 0.593 nan 8.270 nan 0.000 0.448 97 C N 0.140 119.409 119.300 -0.051 0.000 2.409 97 C HA 0.127 4.659 4.460 0.120 0.000 0.284 97 C C 1.774 176.734 174.990 -0.050 0.000 1.354 97 C CA 1.042 60.026 59.018 -0.057 0.000 1.787 97 C CB -1.245 26.453 27.740 -0.070 0.000 1.900 97 C HN 1.017 nan 8.230 nan 0.000 0.520 98 G N 0.585 109.360 108.800 -0.041 0.000 2.220 98 G HA2 -0.342 3.690 3.960 0.120 0.000 0.269 98 G HA3 -0.342 3.690 3.960 0.120 0.000 0.269 98 G C 0.943 175.823 174.900 -0.033 0.000 0.977 98 G CA 0.992 46.072 45.100 -0.032 0.000 0.634 98 G HN 0.677 nan 8.290 nan 0.000 0.539 99 K N -0.448 119.927 120.400 -0.042 0.000 2.350 99 K HA 0.266 4.658 4.320 0.120 0.000 0.196 99 K C 1.899 178.478 176.600 -0.036 0.000 1.084 99 K CA 0.538 56.801 56.287 -0.041 0.000 0.967 99 K CB 0.250 32.718 32.500 -0.052 0.000 0.950 99 K HN 0.720 nan 8.250 nan 0.000 0.512 100 C N 0.885 120.161 119.300 -0.040 0.000 2.649 100 C HA 0.297 4.829 4.460 0.120 0.000 0.377 100 C C 1.938 176.913 174.990 -0.025 0.000 1.321 100 C CA -0.869 58.127 59.018 -0.036 0.000 2.368 100 C CB 1.132 28.844 27.740 -0.047 0.000 2.597 100 C HN 0.532 nan 8.230 nan 0.000 0.678 101 R N 0.905 121.394 120.500 -0.019 0.000 2.113 101 R HA -0.122 4.290 4.340 0.120 0.000 0.244 101 R C 1.736 178.033 176.300 -0.004 0.000 1.142 101 R CA 2.681 58.775 56.100 -0.010 0.000 0.953 101 R CB -0.560 29.737 30.300 -0.006 0.000 0.860 101 R HN 0.791 nan 8.270 nan 0.000 0.438 102 V N 0.183 120.094 119.914 -0.004 0.000 2.295 102 V HA -0.315 3.877 4.120 0.120 0.000 0.246 102 V C 2.632 178.727 176.094 0.002 0.000 1.049 102 V CA 1.893 64.198 62.300 0.007 0.000 1.024 102 V CB -0.617 31.213 31.823 0.011 0.000 0.648 102 V HN 0.560 nan 8.190 nan 0.000 0.447 103 C N -0.192 119.100 119.300 -0.013 0.000 2.413 103 C HA -0.149 4.384 4.460 0.120 0.000 0.277 103 C C 2.573 177.558 174.990 -0.008 0.000 1.265 103 C CA 0.939 59.949 59.018 -0.014 0.000 1.752 103 C CB -1.048 26.676 27.740 -0.026 0.000 1.998 103 C HN 0.505 nan 8.230 nan 0.000 0.489 104 K N 0.500 120.895 120.400 -0.009 0.000 2.525 104 K HA -0.000 4.392 4.320 0.120 0.000 0.192 104 K C 0.359 176.959 176.600 -0.000 0.000 1.029 104 K CA 0.085 56.369 56.287 -0.005 0.000 1.029 104 K CB -0.153 32.342 32.500 -0.008 0.000 0.814 104 K HN 0.408 nan 8.250 nan 0.000 0.503 105 N N 1.115 119.817 118.700 0.003 0.000 2.422 105 N HA 0.101 4.913 4.740 0.120 0.000 0.266 105 N C -2.293 173.222 175.510 0.008 0.000 1.007 105 N CA -2.235 50.819 53.050 0.007 0.000 0.941 105 N CB 1.710 40.203 38.487 0.010 0.000 1.115 105 N HN -0.231 nan 8.380 nan 0.000 0.492 106 P HA -0.020 nan 4.420 nan 0.000 0.220 106 P C 0.086 177.392 177.300 0.009 0.000 1.148 106 P CA 1.079 64.184 63.100 0.010 0.000 0.803 106 P CB 0.507 32.213 31.700 0.010 0.000 0.782 107 E N -1.092 119.113 120.200 0.008 0.000 2.476 107 E HA 0.097 4.519 4.350 0.120 0.000 0.196 107 E C 0.004 176.609 176.600 0.007 0.000 1.029 107 E CA -0.017 56.386 56.400 0.004 0.000 0.896 107 E CB 0.011 29.713 29.700 0.003 0.000 1.012 107 E HN 0.213 nan 8.360 nan 0.000 0.475 108 S N -0.009 115.702 115.700 0.017 0.000 2.568 108 S HA 0.488 5.030 4.470 0.120 0.000 0.293 108 S C 0.281 174.907 174.600 0.043 0.000 1.089 108 S CA -0.870 57.350 58.200 0.033 0.000 0.945 108 S CB 1.434 64.660 63.200 0.043 0.000 1.077 108 S HN 0.114 nan 8.310 nan 0.000 0.485 109 N N -0.247 118.497 118.700 0.074 0.000 2.118 109 N HA -0.024 4.788 4.740 0.120 0.000 0.226 109 N C -0.641 174.946 175.510 0.128 0.000 1.305 109 N CA -0.177 52.919 53.050 0.077 0.000 0.890 109 N CB -0.280 38.249 38.487 0.069 0.000 1.118 109 N HN 0.642 nan 8.380 nan 0.000 0.511 110 Y N 2.889 123.198 120.300 0.016 0.000 2.518 110 Y HA 0.246 4.868 4.550 0.120 0.000 0.337 110 Y C 0.447 176.351 175.900 0.007 0.000 1.261 110 Y CA -1.327 56.785 58.100 0.019 0.000 1.856 110 Y CB -0.979 37.492 38.460 0.017 0.000 1.798 110 Y HN 0.225 nan 8.280 nan 0.000 0.440 111 C N 5.364 124.565 119.300 -0.165 0.000 2.597 111 C HA -0.019 4.513 4.460 0.120 0.000 0.412 111 C C 1.870 176.670 174.990 -0.318 0.000 1.348 111 C CA -0.286 58.621 59.018 -0.185 0.000 1.769 111 C CB -0.696 26.972 27.740 -0.120 0.000 2.641 111 C HN 0.943 nan 8.230 nan 0.000 0.612 112 L N 4.233 125.333 121.223 -0.206 0.000 2.633 112 L HA -0.013 4.399 4.340 0.120 0.000 0.235 112 L C 1.889 178.658 176.870 -0.168 0.000 1.163 112 L CA 0.935 55.661 54.840 -0.190 0.000 0.859 112 L CB -0.473 41.523 42.059 -0.105 0.000 0.973 112 L HN 0.666 nan 8.230 nan 0.000 0.451 113 K N 0.426 120.729 120.400 -0.162 0.000 2.410 113 K HA 0.113 4.505 4.320 0.120 0.000 0.200 113 K C 0.231 176.753 176.600 -0.131 0.000 1.023 113 K CA -0.117 56.096 56.287 -0.123 0.000 1.149 113 K CB -0.459 31.983 32.500 -0.097 0.000 0.859 113 K HN 0.457 nan 8.250 nan 0.000 0.514 114 N N 0.371 118.952 118.700 -0.199 0.000 2.288 114 N HA -0.052 4.760 4.740 0.120 0.000 0.237 114 N C -0.122 175.325 175.510 -0.105 0.000 1.311 114 N CA -0.027 52.917 53.050 -0.176 0.000 0.909 114 N CB 0.468 38.752 38.487 -0.338 0.000 1.167 114 N HN -0.204 nan 8.380 nan 0.000 0.476 115 D N -1.382 118.982 120.400 -0.059 0.000 2.740 115 D HA 0.170 4.882 4.640 0.120 0.000 0.301 115 D C 0.020 176.318 176.300 -0.004 0.000 1.408 115 D CA -0.304 53.679 54.000 -0.029 0.000 0.808 115 D CB 0.014 40.796 40.800 -0.030 0.000 1.128 115 D HN 0.476 nan 8.370 nan 0.000 0.465 116 L N -0.543 120.706 121.223 0.043 0.000 2.265 116 L HA 0.452 4.864 4.340 0.120 0.000 0.195 116 L C 2.127 179.070 176.870 0.121 0.000 1.083 116 L CA 1.678 56.577 54.840 0.099 0.000 0.798 116 L CB -0.859 41.330 42.059 0.216 0.000 0.989 116 L HN 0.131 nan 8.230 nan 0.000 0.472 117 G N 0.178 109.089 108.800 0.185 0.000 2.721 117 G HA2 -0.347 3.685 3.960 0.120 0.000 0.218 117 G HA3 -0.347 3.685 3.960 0.120 0.000 0.218 117 G C 0.275 175.220 174.900 0.075 0.000 1.265 117 G CA 1.205 46.393 45.100 0.148 0.000 0.796 117 G HN 0.542 nan 8.290 nan 0.000 0.620 118 N N 1.015 119.745 118.700 0.051 0.000 2.776 118 N HA 0.421 5.233 4.740 0.120 0.000 0.245 118 N C -2.980 172.547 175.510 0.030 0.000 1.121 118 N CA -1.031 52.039 53.050 0.034 0.000 0.852 118 N CB 2.176 40.678 38.487 0.025 0.000 1.142 118 N HN 0.042 nan 8.380 nan 0.000 0.514 119 P HA -0.017 nan 4.420 nan 0.000 0.252 119 P C 0.323 177.643 177.300 0.034 0.000 1.183 119 P CA 0.292 63.417 63.100 0.042 0.000 0.973 119 P CB 0.440 32.176 31.700 0.060 0.000 0.990 120 R N 2.584 123.109 120.500 0.042 0.000 2.127 120 R HA 0.072 4.484 4.340 0.120 0.000 0.217 120 R C 1.486 177.852 176.300 0.110 0.000 1.074 120 R CA 0.749 56.883 56.100 0.058 0.000 0.991 120 R CB -0.238 30.092 30.300 0.050 0.000 0.895 120 R HN 0.653 nan 8.270 nan 0.000 0.450 121 G N 1.719 110.597 108.800 0.131 0.000 2.198 121 G HA2 -0.284 3.748 3.960 0.120 0.000 0.257 121 G HA3 -0.284 3.748 3.960 0.120 0.000 0.257 121 G C 0.180 175.281 174.900 0.334 0.000 1.042 121 G CA 0.696 45.945 45.100 0.249 0.000 0.791 121 G HN 0.497 nan 8.290 nan 0.000 0.502 122 T N -2.969 111.675 114.554 0.151 0.000 2.693 122 T HA 0.805 5.227 4.350 0.120 0.000 0.278 122 T C 0.499 175.073 174.700 -0.209 0.000 0.994 122 T CA -1.000 61.102 62.100 0.003 0.000 1.033 122 T CB 2.005 70.884 68.868 0.018 0.000 1.342 122 T HN 0.421 nan 8.240 nan 0.000 0.538 123 L N 0.701 121.715 121.223 -0.348 0.000 2.469 123 L HA 0.361 4.774 4.340 0.120 0.000 0.253 123 L C 2.040 178.824 176.870 -0.143 0.000 1.143 123 L CA -0.879 53.783 54.840 -0.297 0.000 0.804 123 L CB 0.448 42.312 42.059 -0.324 0.000 1.214 123 L HN 0.825 nan 8.230 nan 0.000 0.476 124 Q N 0.311 120.048 119.800 -0.104 0.000 2.449 124 Q HA -0.204 4.208 4.340 0.120 0.000 0.214 124 Q C 0.643 176.607 176.000 -0.060 0.000 0.986 124 Q CA 1.271 57.030 55.803 -0.073 0.000 0.893 124 Q CB -0.115 28.582 28.738 -0.068 0.000 0.940 124 Q HN 0.596 nan 8.270 nan 0.000 0.477 125 D N -1.461 118.903 120.400 -0.061 0.000 2.349 125 D HA 0.039 4.751 4.640 0.120 0.000 0.214 125 D C 1.028 177.308 176.300 -0.033 0.000 1.063 125 D CA 0.666 54.641 54.000 -0.040 0.000 0.847 125 D CB 0.185 40.968 40.800 -0.028 0.000 0.933 125 D HN 0.204 nan 8.370 nan 0.000 0.513 126 G N -0.363 108.414 108.800 -0.038 0.000 2.143 126 G HA2 -0.225 3.808 3.960 0.120 0.000 0.249 126 G HA3 -0.225 3.808 3.960 0.120 0.000 0.249 126 G C 0.219 175.115 174.900 -0.008 0.000 0.981 126 G CA 0.527 45.618 45.100 -0.015 0.000 0.665 126 G HN 0.531 nan 8.290 nan 0.000 0.528 127 T N -0.432 114.101 114.554 -0.035 0.000 2.916 127 T HA 0.741 5.163 4.350 0.120 0.000 0.292 127 T C 0.194 174.866 174.700 -0.046 0.000 1.055 127 T CA -0.742 61.344 62.100 -0.024 0.000 1.009 127 T CB 2.008 70.862 68.868 -0.024 0.000 1.118 127 T HN 0.407 nan 8.240 nan 0.000 0.497 128 R N 0.309 120.823 120.500 0.023 0.000 2.720 128 R HA 0.574 4.986 4.340 0.120 0.000 0.272 128 R C 0.672 177.027 176.300 0.092 0.000 0.991 128 R CA -0.959 55.233 56.100 0.153 0.000 1.010 128 R CB 0.975 31.359 30.300 0.141 0.000 1.141 128 R HN 0.351 nan 8.270 nan 0.000 0.494 129 R N 0.868 121.420 120.500 0.087 0.000 2.476 129 R HA 0.209 4.621 4.340 0.120 0.000 0.276 129 R C -0.508 175.619 176.300 -0.289 0.000 0.941 129 R CA 0.107 56.092 56.100 -0.192 0.000 1.088 129 R CB 0.491 30.621 30.300 -0.284 0.000 1.216 129 R HN 0.308 nan 8.270 nan 0.000 0.533 130 F N 0.504 120.441 119.950 -0.021 0.000 2.470 130 F HA 0.500 5.095 4.527 0.114 0.000 0.329 130 F C 0.531 176.312 175.800 -0.032 0.000 1.072 130 F CA -0.649 57.312 58.000 -0.064 0.000 0.989 130 F CB 1.778 40.684 39.000 -0.157 0.000 1.193 130 F HN -0.354 nan 8.300 nan 0.000 0.481 131 T N 1.265 115.942 114.554 0.204 0.000 3.071 131 T HA 0.383 4.805 4.350 0.120 0.000 0.311 131 T C -1.740 173.039 174.700 0.131 0.000 1.042 131 T CA -0.569 61.609 62.100 0.131 0.000 1.028 131 T CB 1.319 70.245 68.868 0.097 0.000 1.068 131 T HN 0.799 nan 8.240 nan 0.000 0.451 132 C N 4.875 124.265 119.300 0.150 0.000 2.381 132 C HA 0.640 5.172 4.460 0.120 0.000 0.328 132 C C 0.694 175.829 174.990 0.241 0.000 1.190 132 C CA -0.431 58.704 59.018 0.196 0.000 1.369 132 C CB -0.649 27.224 27.740 0.221 0.000 2.029 132 C HN 1.111 nan 8.230 nan 0.000 0.448 133 R N 4.232 124.835 120.500 0.172 0.000 3.525 133 R HA -0.180 4.233 4.340 0.120 0.000 0.276 133 R C 1.252 177.614 176.300 0.103 0.000 1.116 133 R CA 1.054 57.228 56.100 0.123 0.000 0.745 133 R CB -1.891 28.477 30.300 0.114 0.000 1.185 133 R HN 1.972 nan 8.270 nan 0.000 0.454 134 G N -0.483 108.375 108.800 0.098 0.000 2.328 134 G HA2 -0.415 3.617 3.960 0.120 0.000 0.256 134 G HA3 -0.415 3.617 3.960 0.120 0.000 0.256 134 G C 0.092 175.045 174.900 0.088 0.000 1.014 134 G CA 0.961 46.108 45.100 0.078 0.000 0.620 134 G HN 0.410 nan 8.290 nan 0.000 0.530 135 K N 2.439 122.914 120.400 0.125 0.000 2.234 135 K HA 0.486 4.878 4.320 0.120 0.000 0.282 135 K C -2.388 174.281 176.600 0.115 0.000 1.039 135 K CA -1.660 54.706 56.287 0.132 0.000 0.928 135 K CB 1.533 34.155 32.500 0.204 0.000 1.039 135 K HN 0.157 nan 8.250 nan 0.000 0.470 136 P HA 0.093 nan 4.420 nan 0.000 0.276 136 P C -0.574 176.709 177.300 -0.029 0.000 1.230 136 P CA -0.069 63.044 63.100 0.022 0.000 0.776 136 P CB 0.643 32.332 31.700 -0.018 0.000 0.888 137 I N 3.530 124.102 120.570 0.005 0.000 2.392 137 I HA 0.268 4.510 4.170 0.120 0.000 0.295 137 I C 1.049 177.174 176.117 0.014 0.000 0.985 137 I CA -0.845 60.441 61.300 -0.023 0.000 1.221 137 I CB 0.318 38.299 38.000 -0.031 0.000 1.366 137 I HN 0.425 nan 8.210 nan 0.000 0.467 138 H N 4.575 123.722 119.070 0.129 0.000 2.690 138 H HA 0.245 4.875 4.556 0.124 0.000 0.365 138 H C 0.101 175.581 175.328 0.253 0.000 1.142 138 H CA 0.212 56.384 56.048 0.208 0.000 1.417 138 H CB 0.628 30.487 29.762 0.162 0.000 1.446 138 H HN 0.416 nan 8.280 nan 0.000 0.599 139 H N 0.972 120.276 119.070 0.391 0.000 2.488 139 H HA 0.149 4.783 4.556 0.129 0.000 0.347 139 H C -0.829 174.717 175.328 0.363 0.000 1.174 139 H CA -0.406 55.872 56.048 0.383 0.000 1.307 139 H CB 1.404 31.314 29.762 0.248 0.000 1.517 139 H HN 0.371 nan 8.280 nan 0.000 0.554 140 F N 2.079 122.187 119.950 0.262 0.000 2.477 140 F HA 0.197 4.795 4.527 0.119 0.000 0.335 140 F C 0.279 176.149 175.800 0.117 0.000 1.130 140 F CA -0.979 57.102 58.000 0.136 0.000 0.948 140 F CB 0.210 39.251 39.000 0.068 0.000 1.154 140 F HN 0.594 nan 8.300 nan 0.000 0.439 141 L N 5.908 126.892 121.223 -0.398 0.000 4.137 141 L HA -0.298 4.114 4.340 0.120 0.000 0.421 141 L C 1.222 178.048 176.870 -0.073 0.000 1.162 141 L CA 0.879 55.507 54.840 -0.354 0.000 0.978 141 L CB -2.013 39.666 42.059 -0.635 0.000 1.957 141 L HN 1.181 nan 8.230 nan 0.000 0.978 142 G N -0.830 107.989 108.800 0.031 0.000 2.187 142 G HA2 -0.397 3.635 3.960 0.120 0.000 0.261 142 G HA3 -0.397 3.635 3.960 0.120 0.000 0.261 142 G C 0.723 175.698 174.900 0.125 0.000 1.000 142 G CA 1.460 46.595 45.100 0.059 0.000 0.718 142 G HN 0.723 nan 8.290 nan 0.000 0.519 143 T N -4.759 109.899 114.554 0.173 0.000 3.125 143 T HA 0.417 4.839 4.350 0.120 0.000 0.252 143 T C 1.328 176.177 174.700 0.248 0.000 0.981 143 T CA 1.194 63.406 62.100 0.186 0.000 1.069 143 T CB 0.114 69.077 68.868 0.158 0.000 1.091 143 T HN 1.263 nan 8.240 nan 0.000 0.460 144 S N 2.260 118.123 115.700 0.271 0.000 3.405 144 S HA -0.155 4.387 4.470 0.120 0.000 0.373 144 S C 1.036 175.717 174.600 0.136 0.000 0.939 144 S CA 0.810 59.155 58.200 0.241 0.000 1.295 144 S CB -1.882 61.558 63.200 0.400 0.000 0.919 144 S HN 1.043 nan 8.310 nan 0.000 0.535 145 T N -2.549 112.029 114.554 0.039 0.000 3.148 145 T HA 0.153 4.575 4.350 0.120 0.000 0.253 145 T C 0.510 175.324 174.700 0.189 0.000 1.134 145 T CA 0.106 62.230 62.100 0.040 0.000 1.051 145 T CB -0.255 68.627 68.868 0.023 0.000 0.959 145 T HN 0.337 nan 8.240 nan 0.000 0.525 146 F N 2.838 122.878 119.950 0.151 0.000 2.783 146 F HA 0.629 5.224 4.527 0.114 0.000 0.338 146 F C 0.830 176.745 175.800 0.192 0.000 1.178 146 F CA -1.435 56.730 58.000 0.274 0.000 1.343 146 F CB -1.238 37.844 39.000 0.136 0.000 1.496 146 F HN 0.175 nan 8.300 nan 0.000 0.583 147 S N -0.677 115.099 115.700 0.127 0.000 2.537 147 S HA 0.277 4.819 4.470 0.120 0.000 0.270 147 S C 0.687 175.099 174.600 -0.314 0.000 1.142 147 S CA -0.529 57.625 58.200 -0.077 0.000 0.870 147 S CB 1.432 64.566 63.200 -0.109 0.000 1.112 147 S HN 0.377 nan 8.310 nan 0.000 0.466 148 Q N 0.993 120.634 119.800 -0.265 0.000 2.234 148 Q HA -0.038 4.374 4.340 0.120 0.000 0.206 148 Q C -0.705 175.015 176.000 -0.465 0.000 0.980 148 Q CA 1.467 57.030 55.803 -0.401 0.000 0.869 148 Q CB 0.028 28.762 28.738 -0.007 0.000 0.912 148 Q HN 0.645 nan 8.270 nan 0.000 0.436 149 Y N -1.786 118.413 120.300 -0.168 0.000 2.504 149 Y HA 0.417 5.039 4.550 0.119 0.000 0.344 149 Y C -0.174 175.766 175.900 0.066 0.000 1.023 149 Y CA -0.718 57.341 58.100 -0.069 0.000 1.020 149 Y CB 2.478 40.930 38.460 -0.014 0.000 1.282 149 Y HN -0.323 nan 8.280 nan 0.000 0.454 150 T N 1.542 116.235 114.554 0.231 0.000 2.841 150 T HA 0.793 5.215 4.350 0.120 0.000 0.296 150 T C -1.909 172.904 174.700 0.189 0.000 1.166 150 T CA -0.549 61.740 62.100 0.316 0.000 1.007 150 T CB 1.283 70.321 68.868 0.284 0.000 1.253 150 T HN 0.332 nan 8.240 nan 0.000 0.511 151 V N 3.053 123.050 119.914 0.139 0.000 2.588 151 V HA 0.804 4.996 4.120 0.120 0.000 0.304 151 V C -0.073 176.064 176.094 0.072 0.000 1.042 151 V CA -0.646 61.692 62.300 0.063 0.000 0.877 151 V CB 1.306 33.123 31.823 -0.009 0.000 0.996 151 V HN 0.850 nan 8.190 nan 0.000 0.425 152 V N 0.494 120.438 119.914 0.049 0.000 3.102 152 V HA 0.693 4.885 4.120 0.120 0.000 0.312 152 V C -0.594 175.509 176.094 0.014 0.000 1.135 152 V CA -0.843 61.480 62.300 0.038 0.000 1.022 152 V CB 2.341 34.201 31.823 0.061 0.000 1.056 152 V HN 0.753 nan 8.190 nan 0.000 0.436 153 D N 1.316 121.717 120.400 0.002 0.000 2.339 153 D HA 0.129 4.841 4.640 0.120 0.000 0.245 153 D C 0.803 177.117 176.300 0.025 0.000 1.115 153 D CA 0.329 54.334 54.000 0.008 0.000 0.917 153 D CB 2.088 42.880 40.800 -0.014 0.000 1.192 153 D HN 0.903 nan 8.370 nan 0.000 0.428 154 E N 1.567 121.795 120.200 0.046 0.000 2.058 154 E HA -0.256 4.167 4.350 0.120 0.000 0.194 154 E C 1.301 177.917 176.600 0.026 0.000 0.997 154 E CA 1.339 57.768 56.400 0.049 0.000 0.801 154 E CB 0.065 29.822 29.700 0.094 0.000 0.746 154 E HN 0.449 nan 8.360 nan 0.000 0.450 155 N N 0.203 118.910 118.700 0.010 0.000 2.609 155 N HA -0.092 4.720 4.740 0.120 0.000 0.190 155 N C 0.668 176.174 175.510 -0.006 0.000 1.157 155 N CA 1.072 54.117 53.050 -0.008 0.000 0.918 155 N CB 0.013 38.482 38.487 -0.029 0.000 0.978 155 N HN 0.131 nan 8.380 nan 0.000 0.448 156 A N -0.594 122.229 122.820 0.006 0.000 2.500 156 A HA 0.486 4.878 4.320 0.120 0.000 0.267 156 A C -0.072 177.532 177.584 0.034 0.000 1.290 156 A CA -0.407 51.641 52.037 0.019 0.000 0.928 156 A CB 0.173 19.185 19.000 0.020 0.000 1.066 156 A HN 0.167 nan 8.150 nan 0.000 0.516 157 V N -0.459 119.469 119.914 0.023 0.000 2.888 157 V HA 0.773 4.966 4.120 0.120 0.000 0.309 157 V C -1.075 175.025 176.094 0.010 0.000 1.114 157 V CA -0.166 62.148 62.300 0.024 0.000 0.940 157 V CB 1.856 33.693 31.823 0.024 0.000 1.021 157 V HN 0.683 nan 8.190 nan 0.000 0.426 158 A N 5.716 128.539 122.820 0.005 0.000 2.342 158 A HA 0.751 5.143 4.320 0.120 0.000 0.323 158 A C -0.596 176.983 177.584 -0.008 0.000 1.125 158 A CA -0.744 51.288 52.037 -0.009 0.000 0.785 158 A CB 1.533 20.517 19.000 -0.026 0.000 1.221 158 A HN 0.779 nan 8.150 nan 0.000 0.463 159 K N 3.420 123.814 120.400 -0.010 0.000 2.258 159 K HA 0.462 4.854 4.320 0.120 0.000 0.284 159 K C -0.582 176.010 176.600 -0.013 0.000 1.051 159 K CA -0.087 56.194 56.287 -0.010 0.000 0.923 159 K CB 0.169 32.664 32.500 -0.007 0.000 1.046 159 K HN 0.721 nan 8.250 nan 0.000 0.474 160 I N -0.634 119.929 120.570 -0.012 0.000 3.100 160 I HA 0.345 4.588 4.170 0.120 0.000 0.312 160 I C 0.211 176.322 176.117 -0.009 0.000 1.063 160 I CA -1.091 60.202 61.300 -0.012 0.000 1.031 160 I CB 0.989 38.981 38.000 -0.013 0.000 1.243 160 I HN 0.440 nan 8.210 nan 0.000 0.483 161 D N 1.781 122.178 120.400 -0.005 0.000 2.586 161 D HA -0.014 4.698 4.640 0.120 0.000 0.234 161 D C 1.125 177.424 176.300 -0.003 0.000 1.132 161 D CA 0.611 54.609 54.000 -0.004 0.000 0.860 161 D CB 1.554 42.354 40.800 -0.001 0.000 1.159 161 D HN 0.756 nan 8.370 nan 0.000 0.490 162 A N 3.890 126.706 122.820 -0.006 0.000 2.076 162 A HA -0.083 4.309 4.320 0.120 0.000 0.220 162 A C 1.898 179.480 177.584 -0.003 0.000 1.160 162 A CA 1.706 53.740 52.037 -0.006 0.000 0.653 162 A CB -0.056 18.939 19.000 -0.008 0.000 0.801 162 A HN 0.619 nan 8.150 nan 0.000 0.455 163 A N -0.544 122.274 122.820 -0.003 0.000 2.275 163 A HA 0.378 4.770 4.320 0.120 0.000 0.212 163 A C 1.085 178.678 177.584 0.015 0.000 1.201 163 A CA 0.255 52.291 52.037 -0.001 0.000 0.843 163 A CB -0.307 18.686 19.000 -0.012 0.000 0.873 163 A HN 0.301 nan 8.150 nan 0.000 0.492 164 S N 2.692 118.407 115.700 0.025 0.000 2.546 164 S HA 0.262 4.804 4.470 0.120 0.000 0.290 164 S C -2.458 172.173 174.600 0.052 0.000 1.290 164 S CA -0.378 57.856 58.200 0.057 0.000 1.069 164 S CB 0.260 63.484 63.200 0.040 0.000 0.846 164 S HN 0.386 nan 8.310 nan 0.000 0.495 165 P HA 0.196 nan 4.420 nan 0.000 0.280 165 P C 0.579 177.889 177.300 0.017 0.000 1.386 165 P CA -0.325 62.814 63.100 0.064 0.000 0.899 165 P CB 0.404 32.174 31.700 0.116 0.000 1.098 166 L N 2.589 123.814 121.223 0.003 0.000 2.189 166 L HA -0.200 4.212 4.340 0.120 0.000 0.214 166 L C 2.149 179.010 176.870 -0.016 0.000 1.097 166 L CA 1.525 56.357 54.840 -0.013 0.000 0.764 166 L CB -0.728 41.326 42.059 -0.008 0.000 0.900 166 L HN 0.368 nan 8.230 nan 0.000 0.436 167 E N -0.003 120.195 120.200 -0.003 0.000 2.482 167 E HA -0.130 4.292 4.350 0.120 0.000 0.196 167 E C 1.451 178.034 176.600 -0.029 0.000 1.047 167 E CA 0.643 57.044 56.400 0.002 0.000 0.869 167 E CB 0.112 29.822 29.700 0.016 0.000 0.836 167 E HN 0.368 nan 8.360 nan 0.000 0.520 168 K N 0.385 120.742 120.400 -0.072 0.000 2.273 168 K HA 0.150 4.542 4.320 0.120 0.000 0.206 168 K C 1.822 178.232 176.600 -0.317 0.000 1.072 168 K CA 0.262 56.450 56.287 -0.165 0.000 0.953 168 K CB -0.295 32.121 32.500 -0.140 0.000 1.043 168 K HN -0.056 nan 8.250 nan 0.000 0.477 169 V N 1.972 121.684 119.914 -0.336 0.000 3.078 169 V HA -0.216 3.976 4.120 0.120 0.000 0.265 169 V C 1.897 177.891 176.094 -0.167 0.000 1.122 169 V CA 1.712 63.804 62.300 -0.347 0.000 1.141 169 V CB -0.766 30.914 31.823 -0.238 0.000 0.735 169 V HN 0.598 nan 8.190 nan 0.000 0.498 170 C N -1.132 118.109 119.300 -0.099 0.000 2.422 170 C HA -0.099 4.433 4.460 0.120 0.000 0.279 170 C C 2.350 177.331 174.990 -0.015 0.000 1.305 170 C CA 0.389 59.387 59.018 -0.033 0.000 1.757 170 C CB -1.648 26.092 27.740 -0.001 0.000 1.962 170 C HN 0.506 nan 8.230 nan 0.000 0.499 171 L N 0.742 121.939 121.223 -0.042 0.000 2.261 171 L HA -0.073 4.339 4.340 0.120 0.000 0.216 171 L C 2.582 179.502 176.870 0.083 0.000 1.114 171 L CA 1.412 56.259 54.840 0.011 0.000 0.777 171 L CB -0.557 41.498 42.059 -0.006 0.000 0.910 171 L HN 0.365 nan 8.230 nan 0.000 0.440 172 I N -0.205 120.382 120.570 0.029 0.000 3.001 172 I HA -0.105 4.137 4.170 0.120 0.000 0.268 172 I C 2.419 178.640 176.117 0.174 0.000 1.267 172 I CA 0.727 62.087 61.300 0.101 0.000 1.472 172 I CB -0.467 37.524 38.000 -0.015 0.000 1.089 172 I HN 0.213 nan 8.210 nan 0.000 0.468 173 G N -0.501 108.395 108.800 0.159 0.000 2.471 173 G HA2 -0.198 3.834 3.960 0.120 0.000 0.219 173 G HA3 -0.198 3.834 3.960 0.120 0.000 0.219 173 G C 1.286 176.427 174.900 0.401 0.000 1.125 173 G CA 1.055 46.300 45.100 0.242 0.000 0.775 173 G HN 0.511 nan 8.290 nan 0.000 0.548 174 C N -2.572 116.926 119.300 0.330 0.000 3.273 174 C HA 0.444 4.976 4.460 0.120 0.000 0.294 174 C C 2.883 178.046 174.990 0.288 0.000 2.302 174 C CA 1.534 60.779 59.018 0.379 0.000 1.481 174 C CB -0.529 27.313 27.740 0.170 0.000 1.652 174 C HN 0.411 nan 8.230 nan 0.000 0.650 175 G N 0.888 109.786 108.800 0.164 0.000 2.681 175 G HA2 -0.318 3.714 3.960 0.120 0.000 0.220 175 G HA3 -0.318 3.714 3.960 0.120 0.000 0.220 175 G C 1.341 176.334 174.900 0.155 0.000 1.210 175 G CA 1.825 47.007 45.100 0.136 0.000 0.783 175 G HN 0.639 nan 8.290 nan 0.000 0.609 176 F N 2.570 122.558 119.950 0.064 0.000 2.084 176 F HA -0.116 4.483 4.527 0.119 0.000 0.296 176 F C 3.167 179.033 175.800 0.111 0.000 1.111 176 F CA 2.150 60.163 58.000 0.021 0.000 1.224 176 F CB -0.380 38.555 39.000 -0.107 0.000 0.991 176 F HN 0.279 nan 8.300 nan 0.000 0.471 177 S N -1.169 114.675 115.700 0.239 0.000 2.382 177 S HA -0.199 4.343 4.470 0.120 0.000 0.228 177 S C 1.953 176.807 174.600 0.422 0.000 1.027 177 S CA 1.647 60.047 58.200 0.333 0.000 0.991 177 S CB -1.293 62.101 63.200 0.324 0.000 0.823 177 S HN 0.444 nan 8.310 nan 0.000 0.469 178 T N 2.072 116.841 114.554 0.359 0.000 2.674 178 T HA 0.035 4.457 4.350 0.120 0.000 0.265 178 T C 2.068 176.834 174.700 0.110 0.000 1.039 178 T CA 1.558 63.832 62.100 0.290 0.000 1.150 178 T CB -1.179 67.856 68.868 0.279 0.000 0.864 178 T HN 0.632 nan 8.240 nan 0.000 0.427 179 G N -0.440 108.365 108.800 0.009 0.000 2.404 179 G HA2 -0.207 3.825 3.960 0.120 0.000 0.215 179 G HA3 -0.207 3.825 3.960 0.120 0.000 0.215 179 G C 1.421 176.192 174.900 -0.215 0.000 1.174 179 G CA 0.584 45.621 45.100 -0.106 0.000 0.780 179 G HN 0.527 nan 8.290 nan 0.000 0.537 180 Y N 1.800 121.830 120.300 -0.450 0.000 2.242 180 Y HA 0.021 4.643 4.550 0.120 0.000 0.291 180 Y C 2.744 178.512 175.900 -0.220 0.000 1.137 180 Y CA 1.575 59.389 58.100 -0.477 0.000 1.181 180 Y CB -0.254 37.643 38.460 -0.939 0.000 0.989 180 Y HN 0.138 nan 8.280 nan 0.000 0.527 181 G N -1.611 107.195 108.800 0.010 0.000 2.448 181 G HA2 -0.165 3.867 3.960 0.120 0.000 0.218 181 G HA3 -0.165 3.867 3.960 0.120 0.000 0.218 181 G C 1.787 176.520 174.900 -0.278 0.000 1.135 181 G CA 0.807 45.726 45.100 -0.303 0.000 0.784 181 G HN 0.402 nan 8.290 nan 0.000 0.543 182 S N 0.948 116.556 115.700 -0.152 0.000 2.368 182 S HA -0.034 4.508 4.470 0.120 0.000 0.225 182 S C 2.733 177.327 174.600 -0.010 0.000 1.030 182 S CA 1.263 59.443 58.200 -0.033 0.000 0.999 182 S CB -0.244 62.979 63.200 0.038 0.000 0.844 182 S HN 0.568 nan 8.310 nan 0.000 0.459 183 A N 0.726 123.382 122.820 -0.274 0.000 1.855 183 A HA 0.065 4.458 4.320 0.120 0.000 0.213 183 A C 2.348 179.768 177.584 -0.274 0.000 1.195 183 A CA 1.129 52.978 52.037 -0.314 0.000 0.610 183 A CB -0.857 17.804 19.000 -0.566 0.000 0.837 183 A HN 0.317 nan 8.150 nan 0.000 0.444 184 V N 0.689 120.376 119.914 -0.379 0.000 2.323 184 V HA -0.239 3.953 4.120 0.120 0.000 0.244 184 V C 2.095 178.059 176.094 -0.218 0.000 1.041 184 V CA 2.439 64.549 62.300 -0.316 0.000 1.025 184 V CB -0.927 30.662 31.823 -0.392 0.000 0.656 184 V HN 0.678 nan 8.190 nan 0.000 0.451 185 N N -0.850 117.694 118.700 -0.260 0.000 2.420 185 N HA -0.026 4.786 4.740 0.120 0.000 0.185 185 N C 1.646 177.071 175.510 -0.141 0.000 1.033 185 N CA 0.910 53.821 53.050 -0.231 0.000 0.879 185 N CB 0.024 38.267 38.487 -0.407 0.000 1.071 185 N HN 0.208 nan 8.380 nan 0.000 0.437 186 V N 1.466 121.309 119.914 -0.118 0.000 2.229 186 V HA -0.131 4.061 4.120 0.120 0.000 0.243 186 V C 2.327 178.433 176.094 0.021 0.000 1.042 186 V CA 2.132 64.414 62.300 -0.031 0.000 1.000 186 V CB -0.935 30.893 31.823 0.008 0.000 0.637 186 V HN 0.337 nan 8.190 nan 0.000 0.446 187 A N -1.555 121.304 122.820 0.065 0.000 1.930 187 A HA -0.053 4.339 4.320 0.120 0.000 0.215 187 A C 1.211 178.782 177.584 -0.021 0.000 1.176 187 A CA 0.963 53.054 52.037 0.090 0.000 0.632 187 A CB -0.291 18.800 19.000 0.151 0.000 0.819 187 A HN 0.589 nan 8.150 nan 0.000 0.445 188 K N -0.669 119.653 120.400 -0.129 0.000 3.372 188 K HA -0.102 4.290 4.320 0.120 0.000 0.272 188 K C -0.621 175.770 176.600 -0.348 0.000 1.037 188 K CA 0.351 56.539 56.287 -0.165 0.000 0.777 188 K CB -2.120 30.349 32.500 -0.051 0.000 1.347 188 K HN 0.252 nan 8.250 nan 0.000 0.460 189 V N 2.062 121.621 119.914 -0.591 0.000 2.539 189 V HA -0.090 4.102 4.120 0.120 0.000 0.300 189 V C 1.465 177.354 176.094 -0.343 0.000 1.019 189 V CA 0.993 62.771 62.300 -0.870 0.000 1.160 189 V CB 0.415 31.900 31.823 -0.562 0.000 0.901 189 V HN 0.528 nan 8.190 nan 0.000 0.481 190 T N 5.216 119.685 114.554 -0.143 0.000 2.849 190 T HA 0.440 4.862 4.350 0.120 0.000 0.284 190 T C -2.536 172.183 174.700 0.033 0.000 1.004 190 T CA -1.873 60.245 62.100 0.029 0.000 1.021 190 T CB 1.246 70.204 68.868 0.150 0.000 1.013 190 T HN 0.450 nan 8.240 nan 0.000 0.527 191 P HA 0.388 nan 4.420 nan 0.000 0.275 191 P C 1.051 178.379 177.300 0.046 0.000 1.227 191 P CA 0.581 63.698 63.100 0.029 0.000 0.781 191 P CB 0.544 32.258 31.700 0.022 0.000 0.906 192 G N 1.468 110.294 108.800 0.043 0.000 2.179 192 G HA2 -0.252 3.781 3.960 0.120 0.000 0.260 192 G HA3 -0.252 3.781 3.960 0.120 0.000 0.260 192 G C 0.471 175.409 174.900 0.063 0.000 0.977 192 G CA 0.405 45.531 45.100 0.044 0.000 0.641 192 G HN 0.774 nan 8.290 nan 0.000 0.533 193 S N -0.447 115.315 115.700 0.103 0.000 2.634 193 S HA 0.689 5.231 4.470 0.120 0.000 0.261 193 S C 0.150 174.836 174.600 0.142 0.000 1.271 193 S CA 0.635 58.931 58.200 0.160 0.000 0.985 193 S CB 1.654 65.066 63.200 0.354 0.000 0.968 193 S HN 0.697 nan 8.310 nan 0.000 0.568 194 T N 0.780 115.426 114.554 0.153 0.000 2.823 194 T HA 0.643 5.065 4.350 0.120 0.000 0.279 194 T C -0.574 174.244 174.700 0.197 0.000 0.998 194 T CA -0.557 61.616 62.100 0.121 0.000 0.994 194 T CB 0.488 69.391 68.868 0.059 0.000 0.960 194 T HN 0.825 nan 8.240 nan 0.000 0.448 195 C N 1.840 121.252 119.300 0.187 0.000 2.889 195 C HA 0.972 5.504 4.460 0.120 0.000 0.307 195 C C -0.060 175.043 174.990 0.189 0.000 1.251 195 C CA -1.007 58.172 59.018 0.267 0.000 1.593 195 C CB 1.186 29.141 27.740 0.358 0.000 2.104 195 C HN 1.066 nan 8.230 nan 0.000 0.476 196 A N 1.141 124.106 122.820 0.242 0.000 2.374 196 A HA 0.806 5.198 4.320 0.120 0.000 0.305 196 A C -1.268 176.496 177.584 0.299 0.000 1.053 196 A CA -0.297 51.828 52.037 0.148 0.000 0.726 196 A CB 0.976 20.042 19.000 0.110 0.000 1.229 196 A HN 0.768 nan 8.150 nan 0.000 0.431 197 V N 2.720 122.727 119.914 0.154 0.000 2.378 197 V HA 0.422 4.614 4.120 0.120 0.000 0.288 197 V C -1.169 175.004 176.094 0.132 0.000 1.016 197 V CA -0.246 62.204 62.300 0.250 0.000 0.840 197 V CB 0.882 32.773 31.823 0.114 0.000 0.994 197 V HN 0.709 nan 8.190 nan 0.000 0.431 198 F N 3.184 123.226 119.950 0.154 0.000 2.371 198 F HA 0.729 5.328 4.527 0.120 0.000 0.363 198 F C 0.884 176.757 175.800 0.123 0.000 1.122 198 F CA -0.080 57.993 58.000 0.123 0.000 1.129 198 F CB 1.406 40.472 39.000 0.110 0.000 1.173 198 F HN 0.760 nan 8.300 nan 0.000 0.489 199 G N 3.942 112.883 108.800 0.235 0.000 3.225 199 G HA2 -0.090 3.942 3.960 0.120 0.000 0.686 199 G HA3 -0.090 3.942 3.960 0.120 0.000 0.686 199 G C -1.147 173.839 174.900 0.144 0.000 1.105 199 G CA -1.148 44.065 45.100 0.187 0.000 0.831 199 G HN 0.659 nan 8.290 nan 0.000 0.578 200 L N 2.974 124.274 121.223 0.129 0.000 2.892 200 L HA 0.531 4.943 4.340 0.120 0.000 0.251 200 L C 1.313 178.238 176.870 0.091 0.000 1.339 200 L CA 0.043 54.950 54.840 0.112 0.000 0.900 200 L CB 0.416 42.561 42.059 0.143 0.000 1.246 200 L HN 0.819 nan 8.230 nan 0.000 0.524 201 G N -0.783 108.065 108.800 0.079 0.000 2.702 201 G HA2 0.419 4.451 3.960 0.120 0.000 0.254 201 G HA3 0.419 4.451 3.960 0.120 0.000 0.254 201 G C 0.976 175.910 174.900 0.058 0.000 1.380 201 G CA 0.176 45.312 45.100 0.059 0.000 1.042 201 G HN 0.287 nan 8.290 nan 0.000 0.557 202 G N -1.040 107.789 108.800 0.048 0.000 2.469 202 G HA2 -0.190 3.842 3.960 0.120 0.000 0.219 202 G HA3 -0.190 3.842 3.960 0.120 0.000 0.219 202 G C 1.606 176.543 174.900 0.061 0.000 1.150 202 G CA 1.727 46.863 45.100 0.059 0.000 0.763 202 G HN 0.439 nan 8.290 nan 0.000 0.561 203 V N 1.309 121.254 119.914 0.052 0.000 2.323 203 V HA 0.003 4.195 4.120 0.120 0.000 0.244 203 V C 3.130 179.235 176.094 0.018 0.000 1.041 203 V CA 1.916 64.241 62.300 0.042 0.000 1.025 203 V CB -1.116 30.745 31.823 0.062 0.000 0.656 203 V HN 0.435 nan 8.190 nan 0.000 0.451 204 G N -0.134 108.691 108.800 0.043 0.000 2.418 204 G HA2 -0.191 3.842 3.960 0.120 0.000 0.217 204 G HA3 -0.191 3.842 3.960 0.120 0.000 0.217 204 G C 1.622 176.525 174.900 0.004 0.000 1.158 204 G CA 0.817 45.939 45.100 0.036 0.000 0.771 204 G HN 0.447 nan 8.290 nan 0.000 0.545 205 L N 0.976 122.218 121.223 0.032 0.000 2.131 205 L HA -0.085 4.327 4.340 0.120 0.000 0.210 205 L C 3.125 180.004 176.870 0.015 0.000 1.092 205 L CA 1.160 56.023 54.840 0.038 0.000 0.759 205 L CB -0.201 41.900 42.059 0.071 0.000 0.903 205 L HN 0.175 nan 8.230 nan 0.000 0.435 206 S N -0.177 115.517 115.700 -0.010 0.000 2.402 206 S HA -0.100 4.442 4.470 0.120 0.000 0.229 206 S C 2.167 176.659 174.600 -0.180 0.000 1.021 206 S CA 0.982 59.126 58.200 -0.093 0.000 0.974 206 S CB -0.202 62.869 63.200 -0.214 0.000 0.800 206 S HN 0.499 nan 8.310 nan 0.000 0.484 207 A N 1.251 123.951 122.820 -0.199 0.000 1.930 207 A HA 0.020 4.412 4.320 0.120 0.000 0.217 207 A C 2.294 179.678 177.584 -0.335 0.000 1.175 207 A CA 1.111 52.930 52.037 -0.364 0.000 0.627 207 A CB -0.774 17.974 19.000 -0.421 0.000 0.815 207 A HN 0.334 nan 8.150 nan 0.000 0.443 208 V N 0.099 119.908 119.914 -0.174 0.000 2.295 208 V HA -0.345 3.847 4.120 0.120 0.000 0.246 208 V C 2.649 178.699 176.094 -0.073 0.000 1.049 208 V CA 2.317 64.556 62.300 -0.102 0.000 1.024 208 V CB -0.748 31.058 31.823 -0.027 0.000 0.648 208 V HN 0.576 nan 8.190 nan 0.000 0.447 209 M N 0.208 119.796 119.600 -0.020 0.000 2.080 209 M HA -0.136 4.416 4.480 0.120 0.000 0.260 209 M C 2.291 178.601 176.300 0.017 0.000 1.068 209 M CA 2.250 57.595 55.300 0.075 0.000 1.109 209 M CB -0.967 31.759 32.600 0.210 0.000 1.342 209 M HN 0.510 nan 8.290 nan 0.000 0.405 210 G N -0.757 107.933 108.800 -0.183 0.000 2.432 210 G HA2 -0.183 3.849 3.960 0.120 0.000 0.219 210 G HA3 -0.183 3.849 3.960 0.120 0.000 0.219 210 G C 1.474 176.154 174.900 -0.366 0.000 1.135 210 G CA 0.881 45.655 45.100 -0.544 0.000 0.767 210 G HN 0.468 nan 8.290 nan 0.000 0.550 211 C N -0.020 119.115 119.300 -0.275 0.000 2.457 211 C HA 0.130 4.662 4.460 0.120 0.000 0.278 211 C C 2.746 177.679 174.990 -0.095 0.000 1.309 211 C CA 0.752 59.658 59.018 -0.186 0.000 1.735 211 C CB -0.216 27.445 27.740 -0.132 0.000 1.992 211 C HN 0.334 nan 8.230 nan 0.000 0.493 212 K N 1.813 122.179 120.400 -0.056 0.000 2.026 212 K HA -0.091 4.301 4.320 0.120 0.000 0.208 212 K C 2.149 178.757 176.600 0.012 0.000 1.048 212 K CA 2.062 58.349 56.287 -0.000 0.000 0.929 212 K CB -0.690 31.832 32.500 0.036 0.000 0.713 212 K HN 0.411 nan 8.250 nan 0.000 0.439 213 A N 0.743 123.573 122.820 0.017 0.000 1.972 213 A HA -0.060 4.333 4.320 0.120 0.000 0.219 213 A C 2.239 179.820 177.584 -0.005 0.000 1.169 213 A CA 1.961 54.030 52.037 0.054 0.000 0.635 213 A CB -0.526 18.555 19.000 0.134 0.000 0.810 213 A HN 0.391 nan 8.150 nan 0.000 0.446 214 A N -1.820 120.953 122.820 -0.079 0.000 2.168 214 A HA 0.374 4.766 4.320 0.120 0.000 0.215 214 A C 1.802 179.361 177.584 -0.043 0.000 1.152 214 A CA 1.367 53.351 52.037 -0.088 0.000 0.716 214 A CB -0.843 18.057 19.000 -0.165 0.000 0.794 214 A HN 1.922 nan 8.150 nan 0.000 0.465 215 G N -2.065 106.723 108.800 -0.019 0.000 2.130 215 G HA2 0.161 4.193 3.960 0.120 0.000 0.216 215 G HA3 0.161 4.193 3.960 0.120 0.000 0.216 215 G C 0.329 175.234 174.900 0.008 0.000 0.999 215 G CA 0.176 45.277 45.100 0.003 0.000 0.686 215 G HN 1.545 nan 8.290 nan 0.000 0.515 216 A N -0.153 122.668 122.820 0.001 0.000 2.498 216 A HA 0.728 5.120 4.320 0.120 0.000 0.239 216 A C 1.654 179.257 177.584 0.031 0.000 1.068 216 A CA 1.114 53.167 52.037 0.027 0.000 0.766 216 A CB 0.515 19.534 19.000 0.031 0.000 1.003 216 A HN 1.810 nan 8.150 nan 0.000 0.497 217 A N 2.273 125.117 122.820 0.041 0.000 1.975 217 A HA 0.236 4.628 4.320 0.120 0.000 0.215 217 A C 1.290 178.891 177.584 0.027 0.000 1.170 217 A CA 1.239 53.295 52.037 0.031 0.000 0.656 217 A CB 0.010 19.028 19.000 0.030 0.000 0.821 217 A HN 0.811 nan 8.150 nan 0.000 0.449 218 R N -0.771 119.751 120.500 0.036 0.000 2.564 218 R HA 0.644 5.056 4.340 0.120 0.000 0.284 218 R C -2.121 174.200 176.300 0.036 0.000 1.031 218 R CA -0.482 55.635 56.100 0.027 0.000 0.904 218 R CB 1.197 31.511 30.300 0.023 0.000 1.199 218 R HN 0.209 nan 8.270 nan 0.000 0.443 219 I N 6.386 126.966 120.570 0.017 0.000 2.493 219 I HA 0.326 4.568 4.170 0.120 0.000 0.279 219 I C -0.448 175.657 176.117 -0.020 0.000 1.045 219 I CA -0.474 60.836 61.300 0.017 0.000 1.106 219 I CB 1.730 39.735 38.000 0.009 0.000 1.216 219 I HN 0.457 nan 8.210 nan 0.000 0.459 220 I N 5.438 125.992 120.570 -0.026 0.000 2.325 220 I HA 0.499 4.741 4.170 0.120 0.000 0.291 220 I C 0.601 176.644 176.117 -0.122 0.000 1.019 220 I CA -0.249 60.999 61.300 -0.088 0.000 1.302 220 I CB 1.274 39.219 38.000 -0.093 0.000 1.401 220 I HN 0.569 nan 8.210 nan 0.000 0.485 221 A N 6.927 129.647 122.820 -0.167 0.000 2.292 221 A HA 0.748 5.140 4.320 0.120 0.000 0.319 221 A C -0.497 176.953 177.584 -0.224 0.000 1.206 221 A CA -0.457 51.484 52.037 -0.161 0.000 0.835 221 A CB 1.024 19.948 19.000 -0.126 0.000 1.164 221 A HN 0.481 nan 8.150 nan 0.000 0.505 222 V N 3.010 122.800 119.914 -0.205 0.000 2.495 222 V HA 0.644 4.836 4.120 0.120 0.000 0.298 222 V C -0.571 175.551 176.094 0.046 0.000 1.031 222 V CA -0.479 61.707 62.300 -0.190 0.000 0.871 222 V CB 1.675 33.136 31.823 -0.602 0.000 0.988 222 V HN 1.006 nan 8.190 nan 0.000 0.432 223 D N 2.036 122.562 120.400 0.211 0.000 2.685 223 D HA 0.304 5.016 4.640 0.120 0.000 0.236 223 D C 0.290 176.726 176.300 0.226 0.000 1.233 223 D CA -0.429 53.715 54.000 0.239 0.000 0.760 223 D CB 2.371 43.343 40.800 0.287 0.000 1.410 223 D HN 0.481 nan 8.370 nan 0.000 0.439 224 I N -0.649 119.999 120.570 0.130 0.000 3.603 224 I HA 0.267 4.510 4.170 0.120 0.000 0.297 224 I C 0.530 176.640 176.117 -0.011 0.000 1.269 224 I CA -0.063 61.288 61.300 0.084 0.000 1.361 224 I CB -0.012 38.037 38.000 0.081 0.000 1.063 224 I HN -0.036 nan 8.210 nan 0.000 0.448 225 N N 2.954 121.616 118.700 -0.063 0.000 2.485 225 N HA 0.129 4.941 4.740 0.120 0.000 0.243 225 N C 0.826 176.068 175.510 -0.446 0.000 0.987 225 N CA -0.472 52.483 53.050 -0.159 0.000 0.940 225 N CB 1.088 39.531 38.487 -0.074 0.000 1.122 225 N HN 0.356 nan 8.380 nan 0.000 0.509 226 K N 1.679 121.713 120.400 -0.609 0.000 2.365 226 K HA -0.021 4.371 4.320 0.120 0.000 0.199 226 K C -0.010 176.144 176.600 -0.743 0.000 1.045 226 K CA 0.720 56.285 56.287 -1.203 0.000 0.962 226 K CB 0.287 32.367 32.500 -0.701 0.000 0.759 226 K HN 0.261 nan 8.250 nan 0.000 0.469 227 D N 1.738 121.929 120.400 -0.348 0.000 2.263 227 D HA -0.092 4.620 4.640 0.120 0.000 0.208 227 D C 1.337 177.590 176.300 -0.078 0.000 0.971 227 D CA 0.863 54.771 54.000 -0.153 0.000 0.867 227 D CB 0.116 40.868 40.800 -0.081 0.000 0.929 227 D HN 0.188 nan 8.370 nan 0.000 0.492 228 K N 0.106 120.447 120.400 -0.099 0.000 2.366 228 K HA -0.004 4.388 4.320 0.120 0.000 0.198 228 K C 1.691 178.452 176.600 0.269 0.000 1.044 228 K CA 0.079 56.413 56.287 0.078 0.000 0.973 228 K CB -0.269 32.296 32.500 0.108 0.000 0.767 228 K HN 0.190 nan 8.250 nan 0.000 0.475 229 F N 1.524 121.490 119.950 0.027 0.000 2.171 229 F HA -0.097 4.502 4.527 0.120 0.000 0.300 229 F C 2.423 178.237 175.800 0.024 0.000 1.090 229 F CA 0.414 58.428 58.000 0.024 0.000 1.293 229 F CB -1.384 37.630 39.000 0.022 0.000 1.013 229 F HN -0.004 nan 8.300 nan 0.000 0.486 230 A N 0.223 123.171 122.820 0.214 0.000 1.877 230 A HA -0.178 4.214 4.320 0.120 0.000 0.216 230 A C 2.422 180.069 177.584 0.104 0.000 1.186 230 A CA 1.468 53.580 52.037 0.126 0.000 0.620 230 A CB -0.481 18.572 19.000 0.087 0.000 0.822 230 A HN 0.098 nan 8.150 nan 0.000 0.443 231 K N -0.218 120.246 120.400 0.106 0.000 2.026 231 K HA -0.047 4.346 4.320 0.120 0.000 0.208 231 K C 2.362 179.017 176.600 0.092 0.000 1.048 231 K CA 1.300 57.642 56.287 0.091 0.000 0.929 231 K CB -0.878 31.676 32.500 0.089 0.000 0.713 231 K HN 0.435 nan 8.250 nan 0.000 0.439 232 A N 2.137 125.023 122.820 0.110 0.000 1.873 232 A HA -0.242 4.150 4.320 0.120 0.000 0.218 232 A C 2.167 179.779 177.584 0.046 0.000 1.193 232 A CA 2.048 54.132 52.037 0.078 0.000 0.629 232 A CB -0.466 18.585 19.000 0.084 0.000 0.826 232 A HN 0.289 nan 8.150 nan 0.000 0.447 233 K N -0.885 119.541 120.400 0.044 0.000 2.057 233 K HA -0.193 4.199 4.320 0.120 0.000 0.207 233 K C 2.176 178.799 176.600 0.038 0.000 1.049 233 K CA 1.487 57.789 56.287 0.025 0.000 0.931 233 K CB -0.201 32.315 32.500 0.025 0.000 0.714 233 K HN 0.728 nan 8.250 nan 0.000 0.440 234 E N 1.099 121.331 120.200 0.053 0.000 2.118 234 E HA -0.187 4.235 4.350 0.120 0.000 0.195 234 E C 1.711 178.347 176.600 0.060 0.000 0.992 234 E CA 0.926 57.359 56.400 0.054 0.000 0.804 234 E CB 0.048 29.784 29.700 0.059 0.000 0.741 234 E HN 0.253 nan 8.360 nan 0.000 0.458 235 L N -1.311 119.952 121.223 0.066 0.000 2.558 235 L HA 0.181 4.593 4.340 0.120 0.000 0.225 235 L C 1.548 178.456 176.870 0.064 0.000 1.128 235 L CA 0.607 55.493 54.840 0.077 0.000 0.868 235 L CB 0.507 42.619 42.059 0.088 0.000 1.006 235 L HN 0.434 nan 8.230 nan 0.000 0.454 236 G N -0.953 107.873 108.800 0.044 0.000 2.613 236 G HA2 -0.102 3.930 3.960 0.120 0.000 0.199 236 G HA3 -0.102 3.930 3.960 0.120 0.000 0.199 236 G C 0.318 175.225 174.900 0.012 0.000 0.991 236 G CA -0.212 44.906 45.100 0.031 0.000 0.756 236 G HN 0.263 nan 8.290 nan 0.000 0.515 237 A N 1.580 124.402 122.820 0.003 0.000 2.484 237 A HA 0.547 4.939 4.320 0.120 0.000 0.268 237 A C 1.733 179.301 177.584 -0.027 0.000 1.114 237 A CA 1.488 53.513 52.037 -0.022 0.000 0.780 237 A CB 0.118 19.092 19.000 -0.044 0.000 1.061 237 A HN 1.279 nan 8.150 nan 0.000 0.505 238 T N -0.006 114.533 114.554 -0.026 0.000 2.995 238 T HA 0.059 4.481 4.350 0.120 0.000 0.269 238 T C 0.406 175.080 174.700 -0.043 0.000 1.091 238 T CA 1.211 63.298 62.100 -0.023 0.000 1.128 238 T CB -0.454 68.407 68.868 -0.012 0.000 0.891 238 T HN 0.886 nan 8.240 nan 0.000 0.492 239 E N -0.919 119.234 120.200 -0.077 0.000 2.388 239 E HA 0.461 4.883 4.350 0.120 0.000 0.282 239 E C -1.872 174.600 176.600 -0.214 0.000 1.026 239 E CA -1.171 55.158 56.400 -0.119 0.000 0.820 239 E CB 0.696 30.346 29.700 -0.084 0.000 1.226 239 E HN 0.178 nan 8.360 nan 0.000 0.432 240 C N 2.230 121.317 119.300 -0.355 0.000 2.507 240 C HA 0.820 5.352 4.460 0.120 0.000 0.319 240 C C 0.061 174.689 174.990 -0.603 0.000 1.208 240 C CA -0.648 57.960 59.018 -0.683 0.000 1.619 240 C CB 0.243 27.143 27.740 -1.400 0.000 2.230 240 C HN 0.722 nan 8.230 nan 0.000 0.492 241 I N 0.460 120.773 120.570 -0.427 0.000 2.730 241 I HA 0.613 4.855 4.170 0.120 0.000 0.298 241 I C -1.185 175.037 176.117 0.175 0.000 1.089 241 I CA -0.324 60.941 61.300 -0.058 0.000 1.041 241 I CB 1.945 39.949 38.000 0.008 0.000 1.235 241 I HN 0.522 nan 8.210 nan 0.000 0.423 242 N N 5.829 124.755 118.700 0.376 0.000 2.476 242 N HA 0.466 5.278 4.740 0.120 0.000 0.257 242 N C -2.157 173.564 175.510 0.351 0.000 0.970 242 N CA -2.465 50.812 53.050 0.377 0.000 0.938 242 N CB 1.911 40.600 38.487 0.337 0.000 1.144 242 N HN 0.377 nan 8.380 nan 0.000 0.500 243 P HA -0.140 nan 4.420 nan 0.000 0.218 243 P C 0.578 178.045 177.300 0.278 0.000 1.146 243 P CA 1.394 64.641 63.100 0.245 0.000 0.813 243 P CB 0.332 32.125 31.700 0.155 0.000 0.778 244 Q N -1.121 118.798 119.800 0.198 0.000 2.437 244 Q HA -0.116 4.296 4.340 0.120 0.000 0.210 244 Q C 0.883 176.941 176.000 0.096 0.000 0.972 244 Q CA 0.780 56.662 55.803 0.131 0.000 0.903 244 Q CB -0.350 28.440 28.738 0.087 0.000 0.967 244 Q HN 0.340 nan 8.270 nan 0.000 0.486 245 D N -0.861 119.594 120.400 0.092 0.000 2.349 245 D HA 0.000 4.712 4.640 0.120 0.000 0.215 245 D C -0.413 175.715 176.300 -0.287 0.000 1.016 245 D CA 0.581 54.500 54.000 -0.135 0.000 0.870 245 D CB 0.280 40.913 40.800 -0.279 0.000 0.917 245 D HN 0.160 nan 8.370 nan 0.000 0.524 246 Y N 0.045 120.366 120.300 0.036 0.000 2.528 246 Y HA 0.356 4.978 4.550 0.120 0.000 0.335 246 Y C 1.559 177.475 175.900 0.027 0.000 1.093 246 Y CA -0.816 57.301 58.100 0.029 0.000 1.134 246 Y CB 1.510 39.988 38.460 0.029 0.000 1.253 246 Y HN -0.420 nan 8.280 nan 0.000 0.478 247 K N 0.452 120.962 120.400 0.184 0.000 2.284 247 K HA 0.122 4.514 4.320 0.120 0.000 0.198 247 K C -0.017 176.647 176.600 0.106 0.000 1.048 247 K CA 0.394 56.746 56.287 0.109 0.000 0.987 247 K CB 0.319 32.862 32.500 0.071 0.000 0.800 247 K HN 0.483 nan 8.250 nan 0.000 0.486 248 K N 1.728 122.208 120.400 0.132 0.000 2.118 248 K HA 0.202 4.594 4.320 0.120 0.000 0.264 248 K C -2.600 174.031 176.600 0.052 0.000 1.000 248 K CA -1.974 54.358 56.287 0.075 0.000 0.929 248 K CB 0.747 33.282 32.500 0.058 0.000 1.021 248 K HN -0.222 nan 8.250 nan 0.000 0.463 249 P HA -0.038 nan 4.420 nan 0.000 0.268 249 P C 0.651 177.943 177.300 -0.013 0.000 1.204 249 P CA -0.091 63.019 63.100 0.016 0.000 0.768 249 P CB 0.412 32.116 31.700 0.007 0.000 0.842 250 I N 3.304 123.875 120.570 0.002 0.000 2.229 250 I HA -0.327 3.915 4.170 0.120 0.000 0.250 250 I C 2.036 178.145 176.117 -0.014 0.000 1.096 250 I CA 1.852 63.136 61.300 -0.026 0.000 1.358 250 I CB -0.560 37.494 38.000 0.090 0.000 1.047 250 I HN 0.455 nan 8.210 nan 0.000 0.422 251 Q N -0.267 119.547 119.800 0.024 0.000 2.224 251 Q HA -0.192 4.220 4.340 0.120 0.000 0.203 251 Q C 1.590 177.575 176.000 -0.025 0.000 0.970 251 Q CA 1.350 57.163 55.803 0.016 0.000 0.865 251 Q CB -0.656 28.076 28.738 -0.011 0.000 0.922 251 Q HN 0.521 nan 8.270 nan 0.000 0.445 252 E N 1.085 121.262 120.200 -0.039 0.000 2.072 252 E HA -0.038 4.384 4.350 0.120 0.000 0.190 252 E C 2.435 179.000 176.600 -0.059 0.000 0.982 252 E CA 0.952 57.327 56.400 -0.041 0.000 0.803 252 E CB -0.386 29.296 29.700 -0.029 0.000 0.755 252 E HN 0.208 nan 8.360 nan 0.000 0.453 253 V N 1.871 121.719 119.914 -0.109 0.000 2.252 253 V HA -0.283 3.909 4.120 0.120 0.000 0.249 253 V C 2.589 178.604 176.094 -0.132 0.000 1.056 253 V CA 1.760 63.950 62.300 -0.183 0.000 1.022 253 V CB -0.682 30.872 31.823 -0.449 0.000 0.641 253 V HN 0.177 nan 8.190 nan 0.000 0.445 254 L N -0.764 120.392 121.223 -0.112 0.000 2.083 254 L HA -0.196 4.217 4.340 0.120 0.000 0.209 254 L C 2.584 179.436 176.870 -0.030 0.000 1.083 254 L CA 1.681 56.482 54.840 -0.065 0.000 0.752 254 L CB -0.633 41.411 42.059 -0.025 0.000 0.899 254 L HN 0.276 nan 8.230 nan 0.000 0.433 255 K N -0.033 120.352 120.400 -0.025 0.000 2.026 255 K HA -0.193 4.199 4.320 0.120 0.000 0.208 255 K C 2.023 178.620 176.600 -0.006 0.000 1.048 255 K CA 1.549 57.829 56.287 -0.011 0.000 0.929 255 K CB -0.133 32.353 32.500 -0.023 0.000 0.713 255 K HN 0.400 nan 8.250 nan 0.000 0.439 256 E N 0.397 120.588 120.200 -0.016 0.000 2.106 256 E HA -0.130 4.292 4.350 0.120 0.000 0.192 256 E C 1.994 178.592 176.600 -0.004 0.000 0.984 256 E CA 1.006 57.403 56.400 -0.007 0.000 0.806 256 E CB -0.039 29.657 29.700 -0.006 0.000 0.750 256 E HN 0.312 nan 8.360 nan 0.000 0.458 257 M N 0.275 119.867 119.600 -0.015 0.000 2.319 257 M HA -0.070 4.482 4.480 0.120 0.000 0.265 257 M C 1.670 177.966 176.300 -0.007 0.000 1.068 257 M CA 1.285 56.578 55.300 -0.012 0.000 1.118 257 M CB 0.101 32.684 32.600 -0.028 0.000 1.395 257 M HN 0.062 nan 8.290 nan 0.000 0.435 258 T N -4.421 110.131 114.554 -0.003 0.000 3.266 258 T HA 0.215 4.637 4.350 0.120 0.000 0.278 258 T C -0.007 174.695 174.700 0.004 0.000 1.010 258 T CA -0.301 61.799 62.100 0.001 0.000 0.909 258 T CB -0.097 68.773 68.868 0.004 0.000 1.122 258 T HN 0.330 nan 8.240 nan 0.000 0.536 259 D N 0.568 120.973 120.400 0.008 0.000 2.699 259 D HA -0.090 4.622 4.640 0.120 0.000 0.239 259 D C 1.193 177.523 176.300 0.050 0.000 1.136 259 D CA 1.823 55.831 54.000 0.013 0.000 0.668 259 D CB -1.422 39.372 40.800 -0.010 0.000 1.060 259 D HN 1.074 nan 8.370 nan 0.000 0.429 260 G N -1.491 107.353 108.800 0.074 0.000 2.201 260 G HA2 0.359 4.391 3.960 0.120 0.000 0.212 260 G HA3 0.359 4.391 3.960 0.120 0.000 0.212 260 G C 0.999 176.006 174.900 0.178 0.000 0.994 260 G CA 0.532 45.724 45.100 0.153 0.000 0.644 260 G HN 1.789 nan 8.290 nan 0.000 0.508 261 G N -1.739 107.129 108.800 0.113 0.000 2.453 261 G HA2 0.510 4.542 3.960 0.120 0.000 0.665 261 G HA3 0.510 4.542 3.960 0.120 0.000 0.665 261 G C 0.191 175.122 174.900 0.052 0.000 1.411 261 G CA 0.330 45.471 45.100 0.070 0.000 0.889 261 G HN 1.909 nan 8.290 nan 0.000 0.651 262 V N -0.888 119.038 119.914 0.021 0.000 3.566 262 V HA 0.455 4.647 4.120 0.120 0.000 0.301 262 V C 0.958 177.012 176.094 -0.066 0.000 1.105 262 V CA 1.187 63.490 62.300 0.006 0.000 1.142 262 V CB 1.009 32.860 31.823 0.045 0.000 1.107 262 V HN 0.713 nan 8.190 nan 0.000 0.481 263 D N -0.324 120.009 120.400 -0.113 0.000 2.277 263 D HA 0.194 4.906 4.640 0.120 0.000 0.209 263 D C -0.125 175.689 176.300 -0.809 0.000 0.970 263 D CA 1.298 55.051 54.000 -0.412 0.000 0.874 263 D CB 0.316 40.907 40.800 -0.349 0.000 0.982 263 D HN 0.558 nan 8.370 nan 0.000 0.504 264 F N 0.387 120.315 119.950 -0.036 0.000 2.557 264 F HA 0.319 4.918 4.527 0.120 0.000 0.316 264 F C -0.028 175.653 175.800 -0.198 0.000 1.141 264 F CA -0.738 57.167 58.000 -0.157 0.000 0.922 264 F CB 2.077 41.020 39.000 -0.094 0.000 1.194 264 F HN -0.441 nan 8.300 nan 0.000 0.443 265 S N 2.494 118.074 115.700 -0.199 0.000 2.578 265 S HA 0.778 5.320 4.470 0.120 0.000 0.301 265 S C -1.342 173.022 174.600 -0.393 0.000 1.091 265 S CA -0.613 57.542 58.200 -0.076 0.000 1.032 265 S CB 1.222 64.411 63.200 -0.017 0.000 1.064 265 S HN 0.364 nan 8.310 nan 0.000 0.508 266 F N 1.353 121.455 119.950 0.253 0.000 2.579 266 F HA 0.327 4.926 4.527 0.120 0.000 0.325 266 F C 0.145 176.078 175.800 0.221 0.000 1.162 266 F CA -0.618 57.500 58.000 0.197 0.000 0.946 266 F CB 1.417 40.511 39.000 0.156 0.000 1.211 266 F HN 0.392 nan 8.300 nan 0.000 0.447 267 E N 3.475 123.826 120.200 0.252 0.000 2.081 267 E HA 0.383 4.805 4.350 0.120 0.000 0.281 267 E C -0.768 175.963 176.600 0.219 0.000 0.986 267 E CA -0.091 56.412 56.400 0.171 0.000 0.796 267 E CB 1.469 31.204 29.700 0.057 0.000 1.085 267 E HN 0.486 nan 8.360 nan 0.000 0.398 268 V N 6.727 126.787 119.914 0.243 0.000 2.727 268 V HA 0.226 4.418 4.120 0.120 0.000 0.336 268 V C 0.758 176.955 176.094 0.172 0.000 1.228 268 V CA -0.050 62.366 62.300 0.194 0.000 1.270 268 V CB -0.472 31.456 31.823 0.176 0.000 1.486 268 V HN 0.602 nan 8.190 nan 0.000 0.638 269 I N 0.232 120.904 120.570 0.170 0.000 3.746 269 I HA 0.574 4.816 4.170 0.120 0.000 0.262 269 I C 1.567 177.786 176.117 0.170 0.000 1.153 269 I CA 0.676 62.075 61.300 0.165 0.000 1.395 269 I CB 0.572 38.671 38.000 0.165 0.000 1.589 269 I HN 0.408 nan 8.210 nan 0.000 0.441 270 G N 2.421 111.300 108.800 0.132 0.000 2.237 270 G HA2 -0.122 3.910 3.960 0.120 0.000 0.153 270 G HA3 -0.122 3.910 3.960 0.120 0.000 0.153 270 G C -0.211 174.719 174.900 0.050 0.000 1.039 270 G CA -0.626 44.533 45.100 0.099 0.000 0.719 270 G HN 0.216 nan 8.290 nan 0.000 0.491 271 R N -0.792 119.741 120.500 0.054 0.000 2.740 271 R HA 0.669 5.081 4.340 0.120 0.000 0.282 271 R C 1.572 177.888 176.300 0.027 0.000 0.969 271 R CA -0.996 55.126 56.100 0.037 0.000 0.918 271 R CB 1.262 31.594 30.300 0.053 0.000 1.175 271 R HN 0.064 nan 8.270 nan 0.000 0.464 272 L N 1.348 122.583 121.223 0.020 0.000 2.083 272 L HA -0.223 4.189 4.340 0.120 0.000 0.209 272 L C 1.769 178.649 176.870 0.016 0.000 1.083 272 L CA 1.430 56.285 54.840 0.024 0.000 0.752 272 L CB -0.416 41.654 42.059 0.019 0.000 0.899 272 L HN 0.770 nan 8.230 nan 0.000 0.433 273 D N -0.697 119.710 120.400 0.011 0.000 2.117 273 D HA -0.186 4.526 4.640 0.120 0.000 0.198 273 D C 1.929 178.211 176.300 -0.030 0.000 0.982 273 D CA 1.954 55.954 54.000 -0.000 0.000 0.828 273 D CB -0.845 39.965 40.800 0.017 0.000 0.967 273 D HN 0.360 nan 8.370 nan 0.000 0.464 274 T N -1.786 112.754 114.554 -0.023 0.000 2.904 274 T HA -0.003 4.419 4.350 0.120 0.000 0.267 274 T C 2.247 176.805 174.700 -0.237 0.000 1.059 274 T CA 0.678 62.716 62.100 -0.103 0.000 1.137 274 T CB -0.411 68.471 68.868 0.023 0.000 0.879 274 T HN 0.042 nan 8.240 nan 0.000 0.467 275 M N -0.114 119.432 119.600 -0.090 0.000 2.175 275 M HA 0.094 4.646 4.480 0.120 0.000 0.264 275 M C 2.399 178.655 176.300 -0.072 0.000 1.063 275 M CA 1.570 56.856 55.300 -0.022 0.000 1.119 275 M CB -0.341 32.325 32.600 0.111 0.000 1.377 275 M HN 0.257 nan 8.290 nan 0.000 0.415 276 M N 0.201 119.748 119.600 -0.088 0.000 2.099 276 M HA -0.030 4.522 4.480 0.120 0.000 0.262 276 M C 2.145 178.309 176.300 -0.226 0.000 1.067 276 M CA 2.038 57.248 55.300 -0.149 0.000 1.124 276 M CB -0.514 32.036 32.600 -0.084 0.000 1.353 276 M HN 0.199 nan 8.290 nan 0.000 0.410 277 A N -1.348 121.342 122.820 -0.216 0.000 1.940 277 A HA -0.171 4.221 4.320 0.120 0.000 0.219 277 A C 2.340 179.715 177.584 -0.349 0.000 1.176 277 A CA 2.205 54.114 52.037 -0.213 0.000 0.631 277 A CB -1.346 17.574 19.000 -0.133 0.000 0.814 277 A HN 0.587 nan 8.150 nan 0.000 0.446 278 S N -0.905 114.430 115.700 -0.608 0.000 2.368 278 S HA -0.122 4.420 4.470 0.120 0.000 0.224 278 S C 1.888 176.276 174.600 -0.352 0.000 1.029 278 S CA 1.496 59.307 58.200 -0.648 0.000 0.988 278 S CB -0.382 62.433 63.200 -0.641 0.000 0.838 278 S HN 0.540 nan 8.310 nan 0.000 0.462 279 L N 1.205 122.182 121.223 -0.410 0.000 2.156 279 L HA 0.259 4.671 4.340 0.120 0.000 0.208 279 L C 1.921 178.559 176.870 -0.388 0.000 1.095 279 L CA 1.496 56.006 54.840 -0.551 0.000 0.770 279 L CB -0.552 40.912 42.059 -0.991 0.000 0.914 279 L HN 0.344 nan 8.230 nan 0.000 0.439 280 L N -0.557 120.485 121.223 -0.300 0.000 2.156 280 L HA -0.180 4.232 4.340 0.120 0.000 0.208 280 L C 2.678 179.461 176.870 -0.144 0.000 1.095 280 L CA 1.119 55.833 54.840 -0.210 0.000 0.770 280 L CB -0.622 41.339 42.059 -0.163 0.000 0.914 280 L HN 0.615 nan 8.230 nan 0.000 0.439 281 C N -1.641 117.600 119.300 -0.098 0.000 2.539 281 C HA 0.126 4.658 4.460 0.120 0.000 0.268 281 C C 1.670 176.642 174.990 -0.030 0.000 1.395 281 C CA -1.496 57.510 59.018 -0.020 0.000 1.757 281 C CB -2.054 25.752 27.740 0.108 0.000 1.851 281 C HN 0.615 nan 8.230 nan 0.000 0.545 282 C N 0.847 120.097 119.300 -0.083 0.000 2.466 282 C HA 0.548 5.080 4.460 0.120 0.000 0.379 282 C C 0.508 175.448 174.990 -0.082 0.000 1.251 282 C CA -0.772 58.196 59.018 -0.083 0.000 2.263 282 C CB -0.985 26.672 27.740 -0.139 0.000 2.511 282 C HN 0.681 nan 8.230 nan 0.000 0.573 283 H N 1.814 120.803 119.070 -0.135 0.000 3.157 283 H HA 0.075 4.703 4.556 0.120 0.000 0.299 283 H C 1.670 176.922 175.328 -0.126 0.000 0.961 283 H CA 1.488 57.465 56.048 -0.119 0.000 1.428 283 H CB 0.724 30.418 29.762 -0.114 0.000 1.459 283 H HN 0.898 nan 8.280 nan 0.000 0.566 284 E N 3.451 123.361 120.200 -0.483 0.000 2.233 284 E HA -0.279 4.143 4.350 0.120 0.000 0.199 284 E C 1.372 177.858 176.600 -0.191 0.000 1.004 284 E CA 1.375 57.581 56.400 -0.324 0.000 0.819 284 E CB -0.025 29.468 29.700 -0.346 0.000 0.738 284 E HN 0.603 nan 8.360 nan 0.000 0.478 285 A N 0.535 123.299 122.820 -0.094 0.000 2.085 285 A HA 0.163 4.555 4.320 0.120 0.000 0.208 285 A C 1.929 179.561 177.584 0.079 0.000 1.191 285 A CA 0.445 52.520 52.037 0.062 0.000 0.799 285 A CB 0.268 19.354 19.000 0.142 0.000 0.877 285 A HN 0.614 nan 8.150 nan 0.000 0.473 286 C N -2.238 117.137 119.300 0.124 0.000 3.489 286 C HA 0.616 5.149 4.460 0.120 0.000 0.264 286 C C 0.930 175.838 174.990 -0.138 0.000 2.026 286 C CA -0.492 58.509 59.018 -0.028 0.000 1.705 286 C CB -0.677 27.023 27.740 -0.068 0.000 3.389 286 C HN 0.498 nan 8.230 nan 0.000 0.459 287 G N 0.712 109.441 108.800 -0.118 0.000 2.389 287 G HA2 0.597 4.629 3.960 0.120 0.000 0.317 287 G HA3 0.597 4.629 3.960 0.120 0.000 0.317 287 G C -0.807 173.953 174.900 -0.235 0.000 1.137 287 G CA -0.035 44.930 45.100 -0.225 0.000 0.870 287 G HN 0.309 nan 8.290 nan 0.000 0.496 288 T N 0.327 114.691 114.554 -0.317 0.000 2.824 288 T HA 0.554 4.976 4.350 0.120 0.000 0.282 288 T C -0.328 174.289 174.700 -0.138 0.000 0.993 288 T CA -0.306 61.700 62.100 -0.158 0.000 0.967 288 T CB 1.567 70.405 68.868 -0.049 0.000 0.960 288 T HN 0.508 nan 8.240 nan 0.000 0.441 289 S N 2.401 118.064 115.700 -0.062 0.000 2.473 289 S HA 0.710 5.252 4.470 0.120 0.000 0.307 289 S C -0.780 173.888 174.600 0.112 0.000 1.094 289 S CA -0.555 57.610 58.200 -0.059 0.000 1.070 289 S CB 0.599 63.707 63.200 -0.154 0.000 1.019 289 S HN 0.471 nan 8.310 nan 0.000 0.480 290 V N 6.413 126.311 119.914 -0.026 0.000 2.448 290 V HA 0.503 4.695 4.120 0.120 0.000 0.295 290 V C -0.290 175.878 176.094 0.123 0.000 1.025 290 V CA -0.688 61.643 62.300 0.053 0.000 0.859 290 V CB 1.545 33.379 31.823 0.018 0.000 0.988 290 V HN 0.832 nan 8.190 nan 0.000 0.431 291 I N 4.619 125.252 120.570 0.105 0.000 2.325 291 I HA 0.276 4.518 4.170 0.120 0.000 0.291 291 I C 0.641 176.810 176.117 0.086 0.000 1.019 291 I CA 0.032 61.385 61.300 0.088 0.000 1.302 291 I CB 1.631 39.618 38.000 -0.022 0.000 1.401 291 I HN 0.409 nan 8.210 nan 0.000 0.485 292 V N 5.059 125.049 119.914 0.127 0.000 3.359 292 V HA 0.171 4.363 4.120 0.120 0.000 0.245 292 V C 1.272 177.432 176.094 0.109 0.000 1.247 292 V CA 0.229 62.605 62.300 0.126 0.000 1.145 292 V CB 0.388 32.310 31.823 0.164 0.000 0.906 292 V HN 0.846 nan 8.190 nan 0.000 0.464 293 G N 0.647 109.517 108.800 0.117 0.000 2.491 293 G HA2 0.349 4.381 3.960 0.120 0.000 0.238 293 G HA3 0.349 4.381 3.960 0.120 0.000 0.238 293 G C -0.496 174.460 174.900 0.093 0.000 1.277 293 G CA 0.059 45.233 45.100 0.124 0.000 0.851 293 G HN 0.087 nan 8.290 nan 0.000 0.573 294 V N 5.348 125.339 119.914 0.130 0.000 2.385 294 V HA 0.255 4.447 4.120 0.120 0.000 0.269 294 V C -1.391 174.683 176.094 -0.034 0.000 1.043 294 V CA -1.192 61.149 62.300 0.068 0.000 0.906 294 V CB 1.409 33.320 31.823 0.146 0.000 0.995 294 V HN 0.695 nan 8.190 nan 0.000 0.467 295 P HA 0.312 nan 4.420 nan 0.000 0.274 295 P C -2.772 174.450 177.300 -0.130 0.000 1.231 295 P CA -1.711 61.340 63.100 -0.082 0.000 0.790 295 P CB 0.245 31.912 31.700 -0.056 0.000 0.951 296 P HA 0.110 nan 4.420 nan 0.000 0.269 296 P C -0.198 177.057 177.300 -0.075 0.000 1.209 296 P CA 0.036 63.063 63.100 -0.122 0.000 0.776 296 P CB 0.138 31.787 31.700 -0.085 0.000 0.876 297 A N 2.678 125.461 122.820 -0.062 0.000 2.565 297 A HA 0.152 4.544 4.320 0.120 0.000 0.237 297 A C 0.973 178.539 177.584 -0.030 0.000 1.053 297 A CA 0.659 52.674 52.037 -0.038 0.000 0.755 297 A CB -1.059 17.925 19.000 -0.025 0.000 0.980 297 A HN 0.611 nan 8.150 nan 0.000 0.506 298 S N 0.470 116.154 115.700 -0.026 0.000 3.581 298 S HA -0.133 4.409 4.470 0.120 0.000 0.354 298 S C 0.109 174.697 174.600 -0.021 0.000 1.059 298 S CA 1.341 59.528 58.200 -0.021 0.000 1.060 298 S CB -1.462 61.729 63.200 -0.015 0.000 0.908 298 S HN 0.809 nan 8.310 nan 0.000 0.475 299 Q N 0.635 120.420 119.800 -0.025 0.000 2.266 299 Q HA 0.595 5.007 4.340 0.120 0.000 0.261 299 Q C -0.080 175.910 176.000 -0.016 0.000 0.985 299 Q CA -0.432 55.360 55.803 -0.019 0.000 0.873 299 Q CB 1.246 29.972 28.738 -0.021 0.000 1.306 299 Q HN 0.485 nan 8.270 nan 0.000 0.447 300 N N 0.577 119.273 118.700 -0.007 0.000 2.265 300 N HA 0.602 5.414 4.740 0.120 0.000 0.300 300 N C -1.011 174.509 175.510 0.016 0.000 1.148 300 N CA -0.582 52.468 53.050 -0.001 0.000 0.772 300 N CB 1.805 40.292 38.487 -0.001 0.000 1.434 300 N HN 0.271 nan 8.380 nan 0.000 0.481 301 L N 0.394 121.638 121.223 0.035 0.000 2.334 301 L HA 0.572 4.984 4.340 0.120 0.000 0.273 301 L C -0.330 176.576 176.870 0.060 0.000 1.013 301 L CA -0.684 54.194 54.840 0.064 0.000 0.816 301 L CB 1.754 43.895 42.059 0.137 0.000 1.278 301 L HN 0.463 nan 8.230 nan 0.000 0.431 302 S N 3.878 119.605 115.700 0.044 0.000 2.438 302 S HA 0.544 5.086 4.470 0.120 0.000 0.316 302 S C -0.606 174.012 174.600 0.030 0.000 1.084 302 S CA -0.398 57.821 58.200 0.031 0.000 1.107 302 S CB 0.885 64.093 63.200 0.013 0.000 0.981 302 S HN 0.391 nan 8.310 nan 0.000 0.466 303 I N 3.905 124.501 120.570 0.042 0.000 2.498 303 I HA 0.413 4.655 4.170 0.120 0.000 0.290 303 I C -1.127 174.994 176.117 0.008 0.000 1.032 303 I CA -0.711 60.604 61.300 0.025 0.000 1.073 303 I CB 1.708 39.768 38.000 0.101 0.000 1.251 303 I HN 0.479 nan 8.210 nan 0.000 0.426 304 N N 8.837 127.522 118.700 -0.025 0.000 2.408 304 N HA 0.283 5.095 4.740 0.120 0.000 0.257 304 N C -2.042 173.452 175.510 -0.027 0.000 1.064 304 N CA -1.659 51.376 53.050 -0.025 0.000 0.952 304 N CB 1.664 40.127 38.487 -0.039 0.000 1.093 304 N HN 0.400 nan 8.380 nan 0.000 0.490 305 P HA -0.144 nan 4.420 nan 0.000 0.218 305 P C 1.324 178.611 177.300 -0.021 0.000 1.146 305 P CA 0.995 64.093 63.100 -0.003 0.000 0.820 305 P CB 0.212 31.914 31.700 0.003 0.000 0.778 306 M N -1.427 118.154 119.600 -0.032 0.000 2.358 306 M HA -0.094 4.458 4.480 0.120 0.000 0.264 306 M C 1.644 177.906 176.300 -0.063 0.000 1.064 306 M CA 1.503 56.777 55.300 -0.043 0.000 1.093 306 M CB -1.052 31.522 32.600 -0.043 0.000 1.401 306 M HN -0.125 nan 8.290 nan 0.000 0.440 307 L N -1.294 119.881 121.223 -0.080 0.000 2.131 307 L HA -0.220 4.192 4.340 0.120 0.000 0.210 307 L C 1.973 178.776 176.870 -0.112 0.000 1.092 307 L CA 1.031 55.799 54.840 -0.121 0.000 0.759 307 L CB -0.626 41.332 42.059 -0.168 0.000 0.903 307 L HN 0.342 nan 8.230 nan 0.000 0.435 308 L N -1.516 119.664 121.223 -0.070 0.000 2.354 308 L HA -0.093 4.319 4.340 0.120 0.000 0.212 308 L C 2.365 179.215 176.870 -0.033 0.000 1.091 308 L CA 0.001 54.816 54.840 -0.043 0.000 0.828 308 L CB -0.241 41.823 42.059 0.009 0.000 0.973 308 L HN 0.183 nan 8.230 nan 0.000 0.461 309 L N 0.642 121.846 121.223 -0.032 0.000 2.079 309 L HA -0.209 4.203 4.340 0.120 0.000 0.210 309 L C 2.663 179.514 176.870 -0.032 0.000 1.081 309 L CA 2.446 57.271 54.840 -0.026 0.000 0.752 309 L CB -0.718 41.326 42.059 -0.024 0.000 0.896 309 L HN 0.408 nan 8.230 nan 0.000 0.433 310 T N -3.757 110.769 114.554 -0.048 0.000 2.962 310 T HA 0.146 4.569 4.350 0.120 0.000 0.270 310 T C 1.419 176.094 174.700 -0.041 0.000 1.088 310 T CA 0.802 62.871 62.100 -0.050 0.000 1.127 310 T CB -0.281 68.541 68.868 -0.077 0.000 0.883 310 T HN 0.586 nan 8.240 nan 0.000 0.493 311 G N 0.470 109.246 108.800 -0.041 0.000 2.507 311 G HA2 -0.064 3.968 3.960 0.120 0.000 0.205 311 G HA3 -0.064 3.968 3.960 0.120 0.000 0.205 311 G C 0.076 174.952 174.900 -0.039 0.000 0.996 311 G CA -0.751 44.331 45.100 -0.030 0.000 0.776 311 G HN 0.501 nan 8.290 nan 0.000 0.532 312 R N 0.374 120.839 120.500 -0.059 0.000 2.615 312 R HA 0.575 4.987 4.340 0.120 0.000 0.270 312 R C -0.501 175.781 176.300 -0.030 0.000 1.081 312 R CA 0.407 56.462 56.100 -0.074 0.000 1.154 312 R CB 0.643 30.868 30.300 -0.124 0.000 1.063 312 R HN 0.114 nan 8.270 nan 0.000 0.519 313 T N 1.409 115.951 114.554 -0.021 0.000 2.841 313 T HA 0.254 4.676 4.350 0.120 0.000 0.285 313 T C -1.518 173.260 174.700 0.131 0.000 0.991 313 T CA -0.524 61.605 62.100 0.048 0.000 0.966 313 T CB 0.973 69.860 68.868 0.032 0.000 0.962 313 T HN 0.387 nan 8.240 nan 0.000 0.438 314 W N 5.212 126.479 121.300 -0.056 0.000 2.656 314 W HA 0.664 5.397 4.660 0.121 0.000 0.327 314 W C -0.760 175.732 176.519 -0.045 0.000 1.041 314 W CA -1.599 55.710 57.345 -0.060 0.000 1.229 314 W CB 1.058 30.481 29.460 -0.061 0.000 1.397 314 W HN 0.744 nan 8.180 nan 0.000 0.479 315 K N 3.650 124.094 120.400 0.074 0.000 2.579 315 K HA 0.903 5.295 4.320 0.120 0.000 0.284 315 K C -0.636 175.904 176.600 -0.100 0.000 0.990 315 K CA -1.090 55.160 56.287 -0.062 0.000 0.880 315 K CB 1.550 34.054 32.500 0.007 0.000 1.488 315 K HN 0.532 nan 8.250 nan 0.000 0.425 316 G N -0.382 108.345 108.800 -0.121 0.000 2.733 316 G HA2 0.866 4.898 3.960 0.120 0.000 0.288 316 G HA3 0.866 4.898 3.960 0.120 0.000 0.288 316 G C -1.654 173.211 174.900 -0.058 0.000 1.373 316 G CA -0.653 44.391 45.100 -0.094 0.000 0.895 316 G HN 0.863 nan 8.290 nan 0.000 0.479 317 A N -1.007 121.798 122.820 -0.025 0.000 2.599 317 A HA 0.677 5.069 4.320 0.120 0.000 0.294 317 A C -1.439 176.175 177.584 0.051 0.000 1.055 317 A CA -0.413 51.623 52.037 -0.002 0.000 0.683 317 A CB 1.277 20.287 19.000 0.016 0.000 1.278 317 A HN 1.363 nan 8.150 nan 0.000 0.412 318 V N 1.822 121.789 119.914 0.090 0.000 2.612 318 V HA 0.473 4.665 4.120 0.120 0.000 0.301 318 V C 0.457 176.737 176.094 0.309 0.000 1.046 318 V CA 0.227 62.651 62.300 0.207 0.000 0.946 318 V CB 1.080 33.048 31.823 0.242 0.000 1.003 318 V HN 1.189 nan 8.190 nan 0.000 0.459 319 Y N 3.281 123.737 120.300 0.259 0.000 3.825 319 Y HA -0.272 4.350 4.550 0.121 0.000 0.221 319 Y C 1.506 177.509 175.900 0.172 0.000 1.195 319 Y CA 1.404 59.618 58.100 0.190 0.000 1.699 319 Y CB -1.268 37.156 38.460 -0.059 0.000 1.531 319 Y HN 1.198 nan 8.280 nan 0.000 0.640 320 G N -0.696 108.262 108.800 0.263 0.000 2.233 320 G HA2 0.016 4.049 3.960 0.120 0.000 0.270 320 G HA3 0.016 4.049 3.960 0.120 0.000 0.270 320 G C 1.782 176.544 174.900 -0.230 0.000 1.011 320 G CA 1.314 46.433 45.100 0.032 0.000 0.762 320 G HN 2.073 nan 8.290 nan 0.000 0.511 321 G N -2.274 106.474 108.800 -0.086 0.000 2.179 321 G HA2 -0.207 3.825 3.960 0.120 0.000 0.260 321 G HA3 -0.207 3.825 3.960 0.120 0.000 0.260 321 G C 0.307 175.094 174.900 -0.188 0.000 0.977 321 G CA 0.426 45.436 45.100 -0.151 0.000 0.641 321 G HN 1.133 nan 8.290 nan 0.000 0.533 322 F N 1.759 121.692 119.950 -0.028 0.000 2.467 322 F HA 0.421 5.020 4.527 0.120 0.000 0.362 322 F C 1.245 176.933 175.800 -0.186 0.000 1.090 322 F CA -0.396 57.529 58.000 -0.126 0.000 1.202 322 F CB 0.891 39.756 39.000 -0.224 0.000 1.113 322 F HN -0.093 nan 8.300 nan 0.000 0.541 323 K N 2.932 123.378 120.400 0.077 0.000 2.378 323 K HA 0.063 4.455 4.320 0.120 0.000 0.288 323 K C 1.239 177.786 176.600 -0.089 0.000 1.057 323 K CA 0.080 56.364 56.287 -0.006 0.000 0.971 323 K CB 0.716 33.222 32.500 0.010 0.000 0.975 323 K HN 0.845 nan 8.250 nan 0.000 0.475 324 S N 3.877 119.464 115.700 -0.189 0.000 2.456 324 S HA -0.322 4.220 4.470 0.120 0.000 0.232 324 S C 1.878 176.363 174.600 -0.193 0.000 1.046 324 S CA 1.416 59.428 58.200 -0.312 0.000 1.175 324 S CB -0.270 62.803 63.200 -0.211 0.000 1.129 324 S HN 0.713 nan 8.310 nan 0.000 0.420 325 K N 1.224 121.563 120.400 -0.103 0.000 2.152 325 K HA -0.146 4.246 4.320 0.120 0.000 0.206 325 K C 2.473 179.036 176.600 -0.063 0.000 1.048 325 K CA 1.672 57.919 56.287 -0.066 0.000 0.933 325 K CB -0.187 32.290 32.500 -0.038 0.000 0.721 325 K HN 0.719 nan 8.250 nan 0.000 0.447 326 E N -1.309 118.856 120.200 -0.058 0.000 2.122 326 E HA -0.062 4.360 4.350 0.120 0.000 0.190 326 E C 1.744 178.315 176.600 -0.050 0.000 0.977 326 E CA 0.892 57.269 56.400 -0.038 0.000 0.820 326 E CB 0.101 29.791 29.700 -0.017 0.000 0.770 326 E HN 0.428 nan 8.360 nan 0.000 0.462 327 G N 0.583 109.335 108.800 -0.080 0.000 2.459 327 G HA2 -0.091 3.941 3.960 0.120 0.000 0.213 327 G HA3 -0.091 3.941 3.960 0.120 0.000 0.213 327 G C 1.409 176.141 174.900 -0.280 0.000 1.155 327 G CA 0.109 45.133 45.100 -0.128 0.000 0.811 327 G HN 0.117 nan 8.290 nan 0.000 0.534 328 I N 2.234 122.635 120.570 -0.283 0.000 2.127 328 I HA -0.073 4.169 4.170 0.120 0.000 0.241 328 I C 0.158 176.186 176.117 -0.147 0.000 1.075 328 I CA 1.015 62.163 61.300 -0.254 0.000 1.334 328 I CB -0.815 37.076 38.000 -0.183 0.000 1.040 328 I HN 0.115 nan 8.210 nan 0.000 0.405 329 P HA -0.233 nan 4.420 nan 0.000 0.217 329 P C 1.592 178.864 177.300 -0.047 0.000 1.148 329 P CA 1.613 64.679 63.100 -0.056 0.000 0.828 329 P CB 0.048 31.723 31.700 -0.042 0.000 0.783 330 K N 0.520 120.883 120.400 -0.062 0.000 2.057 330 K HA -0.035 4.358 4.320 0.120 0.000 0.206 330 K C 2.293 178.881 176.600 -0.021 0.000 1.050 330 K CA 1.060 57.327 56.287 -0.034 0.000 0.935 330 K CB -1.295 31.191 32.500 -0.024 0.000 0.715 330 K HN 0.077 nan 8.250 nan 0.000 0.439 331 L N -0.010 121.172 121.223 -0.068 0.000 2.131 331 L HA -0.140 4.273 4.340 0.120 0.000 0.210 331 L C 2.091 179.019 176.870 0.098 0.000 1.092 331 L CA 0.692 55.542 54.840 0.016 0.000 0.759 331 L CB -0.244 41.749 42.059 -0.111 0.000 0.903 331 L HN -0.003 nan 8.230 nan 0.000 0.435 332 V N -0.274 119.656 119.914 0.027 0.000 2.358 332 V HA -0.242 3.950 4.120 0.120 0.000 0.246 332 V C 2.719 178.839 176.094 0.042 0.000 1.047 332 V CA 1.619 63.949 62.300 0.050 0.000 1.035 332 V CB -0.865 30.966 31.823 0.013 0.000 0.658 332 V HN 0.470 nan 8.190 nan 0.000 0.452 333 A N 0.321 123.142 122.820 0.002 0.000 1.883 333 A HA -0.270 4.122 4.320 0.120 0.000 0.217 333 A C 1.963 179.503 177.584 -0.072 0.000 1.186 333 A CA 2.170 54.190 52.037 -0.029 0.000 0.624 333 A CB -0.717 18.270 19.000 -0.021 0.000 0.822 333 A HN 0.526 nan 8.150 nan 0.000 0.444 334 D N -1.111 119.259 120.400 -0.051 0.000 2.149 334 D HA -0.151 4.561 4.640 0.120 0.000 0.198 334 D C 1.550 177.583 176.300 -0.446 0.000 0.990 334 D CA 1.332 55.253 54.000 -0.131 0.000 0.839 334 D CB -0.462 40.381 40.800 0.072 0.000 0.948 334 D HN 0.489 nan 8.370 nan 0.000 0.460 335 F N 0.926 120.489 119.950 -0.646 0.000 2.134 335 F HA -0.164 4.436 4.527 0.121 0.000 0.299 335 F C 2.069 177.588 175.800 -0.468 0.000 1.097 335 F CA 1.096 58.580 58.000 -0.861 0.000 1.264 335 F CB -0.120 38.569 39.000 -0.519 0.000 1.001 335 F HN -0.178 nan 8.300 nan 0.000 0.479 336 M N 0.452 119.828 119.600 -0.372 0.000 2.159 336 M HA -0.046 4.506 4.480 0.120 0.000 0.263 336 M C 2.260 178.346 176.300 -0.357 0.000 1.063 336 M CA 1.485 56.572 55.300 -0.355 0.000 1.110 336 M CB -2.031 30.481 32.600 -0.146 0.000 1.374 336 M HN 0.282 nan 8.290 nan 0.000 0.411 337 A N 0.012 122.653 122.820 -0.299 0.000 2.261 337 A HA 0.009 4.401 4.320 0.120 0.000 0.208 337 A C 0.760 178.174 177.584 -0.283 0.000 1.223 337 A CA 0.213 52.109 52.037 -0.235 0.000 0.833 337 A CB -0.432 18.474 19.000 -0.157 0.000 0.830 337 A HN 0.479 nan 8.150 nan 0.000 0.483 338 K N -0.898 119.239 120.400 -0.438 0.000 3.209 338 K HA -0.228 4.164 4.320 0.120 0.000 0.289 338 K C 0.592 176.999 176.600 -0.321 0.000 1.191 338 K CA 1.383 57.417 56.287 -0.422 0.000 0.851 338 K CB -2.000 30.333 32.500 -0.279 0.000 1.242 338 K HN 0.698 nan 8.250 nan 0.000 0.480 339 K N -0.006 120.180 120.400 -0.357 0.000 2.209 339 K HA -0.086 4.306 4.320 0.120 0.000 0.204 339 K C 0.800 177.398 176.600 -0.003 0.000 1.048 339 K CA 1.653 57.850 56.287 -0.149 0.000 0.940 339 K CB -0.144 32.325 32.500 -0.052 0.000 0.729 339 K HN 0.382 nan 8.250 nan 0.000 0.451 340 F N -3.543 116.392 119.950 -0.024 0.000 2.713 340 F HA 0.468 5.067 4.527 0.120 0.000 0.311 340 F C -0.814 174.994 175.800 0.013 0.000 1.141 340 F CA -1.452 56.560 58.000 0.019 0.000 0.939 340 F CB 1.210 40.235 39.000 0.042 0.000 1.325 340 F HN -0.397 nan 8.300 nan 0.000 0.453 341 S N 0.532 116.431 115.700 0.331 0.000 2.568 341 S HA 0.733 5.275 4.470 0.120 0.000 0.302 341 S C -0.344 174.456 174.600 0.333 0.000 1.082 341 S CA -0.746 57.624 58.200 0.284 0.000 1.009 341 S CB 1.501 64.787 63.200 0.144 0.000 1.069 341 S HN 0.811 nan 8.310 nan 0.000 0.500 342 L N 2.172 123.569 121.223 0.290 0.000 2.766 342 L HA 0.299 4.711 4.340 0.120 0.000 0.242 342 L C 1.020 177.945 176.870 0.091 0.000 1.136 342 L CA -0.053 54.850 54.840 0.104 0.000 0.933 342 L CB 0.046 42.037 42.059 -0.114 0.000 1.241 342 L HN 0.592 nan 8.230 nan 0.000 0.522 343 D N 1.416 121.886 120.400 0.118 0.000 2.178 343 D HA -0.151 4.561 4.640 0.120 0.000 0.201 343 D C 2.141 178.480 176.300 0.065 0.000 0.980 343 D CA 1.485 55.533 54.000 0.080 0.000 0.842 343 D CB 0.338 41.184 40.800 0.076 0.000 0.948 343 D HN 0.339 nan 8.370 nan 0.000 0.472 344 A N 0.573 123.441 122.820 0.079 0.000 2.015 344 A HA -0.071 4.321 4.320 0.120 0.000 0.219 344 A C 2.367 179.993 177.584 0.070 0.000 1.163 344 A CA 0.645 52.724 52.037 0.071 0.000 0.646 344 A CB -0.499 18.550 19.000 0.083 0.000 0.806 344 A HN 0.182 nan 8.150 nan 0.000 0.448 345 L N -0.508 120.763 121.223 0.080 0.000 2.072 345 L HA 0.054 4.466 4.340 0.120 0.000 0.205 345 L C 0.480 177.386 176.870 0.060 0.000 1.079 345 L CA 0.375 55.261 54.840 0.078 0.000 0.752 345 L CB -0.504 41.612 42.059 0.096 0.000 0.906 345 L HN 0.217 nan 8.230 nan 0.000 0.436 346 I N 1.231 121.829 120.570 0.046 0.000 2.483 346 I HA -0.065 4.177 4.170 0.120 0.000 0.291 346 I C 1.366 177.498 176.117 0.026 0.000 1.112 346 I CA 0.101 61.422 61.300 0.035 0.000 1.350 346 I CB 0.676 38.688 38.000 0.019 0.000 1.419 346 I HN 0.240 nan 8.210 nan 0.000 0.523 347 T N 1.351 115.937 114.554 0.053 0.000 3.000 347 T HA 0.173 4.595 4.350 0.120 0.000 0.248 347 T C 0.684 175.268 174.700 -0.193 0.000 1.034 347 T CA 0.280 62.369 62.100 -0.017 0.000 1.060 347 T CB 0.165 69.084 68.868 0.086 0.000 0.983 347 T HN 0.457 nan 8.240 nan 0.000 0.482 348 H N -0.086 118.967 119.070 -0.029 0.000 2.806 348 H HA 0.671 5.299 4.556 0.120 0.000 0.367 348 H C -1.602 173.701 175.328 -0.042 0.000 1.136 348 H CA -0.797 55.229 56.048 -0.038 0.000 1.178 348 H CB 2.699 32.429 29.762 -0.053 0.000 1.718 348 H HN 0.010 nan 8.280 nan 0.000 0.540 349 V N 4.583 124.536 119.914 0.065 0.000 2.569 349 V HA 0.382 4.574 4.120 0.120 0.000 0.301 349 V C -0.408 175.691 176.094 0.008 0.000 1.044 349 V CA -0.548 61.765 62.300 0.021 0.000 0.874 349 V CB 1.957 33.782 31.823 0.004 0.000 1.002 349 V HN 0.478 nan 8.190 nan 0.000 0.424 350 L N 5.740 126.951 121.223 -0.020 0.000 2.359 350 L HA 0.697 5.109 4.340 0.120 0.000 0.256 350 L C -2.632 174.195 176.870 -0.072 0.000 1.026 350 L CA -2.039 52.776 54.840 -0.042 0.000 0.828 350 L CB 3.239 45.262 42.059 -0.061 0.000 1.406 350 L HN 0.366 nan 8.230 nan 0.000 0.413 351 P HA 0.059 nan 4.420 nan 0.000 0.277 351 P C 0.545 177.757 177.300 -0.146 0.000 1.240 351 P CA -0.373 62.673 63.100 -0.090 0.000 0.798 351 P CB 0.924 32.592 31.700 -0.053 0.000 0.979 352 F N 2.813 122.506 119.950 -0.429 0.000 2.111 352 F HA -0.289 4.302 4.527 0.106 0.000 0.300 352 F C 1.772 177.376 175.800 -0.327 0.000 1.088 352 F CA 2.127 59.791 58.000 -0.561 0.000 1.243 352 F CB -0.758 37.673 39.000 -0.948 0.000 0.996 352 F HN 0.280 nan 8.300 nan 0.000 0.483 353 E N 0.296 120.346 120.200 -0.250 0.000 2.187 353 E HA -0.222 4.200 4.350 0.120 0.000 0.199 353 E C 1.466 177.894 176.600 -0.287 0.000 1.004 353 E CA 1.650 57.888 56.400 -0.270 0.000 0.813 353 E CB -0.353 29.294 29.700 -0.089 0.000 0.736 353 E HN 0.428 nan 8.360 nan 0.000 0.468 354 K N 0.332 120.589 120.400 -0.239 0.000 2.596 354 K HA 0.188 4.580 4.320 0.120 0.000 0.211 354 K C 1.369 177.840 176.600 -0.216 0.000 1.046 354 K CA -0.176 56.002 56.287 -0.182 0.000 1.202 354 K CB 0.012 32.443 32.500 -0.115 0.000 0.925 354 K HN 0.170 nan 8.250 nan 0.000 0.486 355 I N 0.984 121.338 120.570 -0.361 0.000 2.194 355 I HA -0.391 3.851 4.170 0.120 0.000 0.246 355 I C 1.535 177.606 176.117 -0.077 0.000 1.093 355 I CA 1.492 62.576 61.300 -0.360 0.000 1.355 355 I CB 0.108 37.664 38.000 -0.740 0.000 1.046 355 I HN 0.364 nan 8.210 nan 0.000 0.413 356 N N 0.763 119.423 118.700 -0.066 0.000 2.120 356 N HA -0.227 4.585 4.740 0.120 0.000 0.188 356 N C 1.717 177.274 175.510 0.078 0.000 1.024 356 N CA 1.482 54.572 53.050 0.067 0.000 0.852 356 N CB -0.309 38.190 38.487 0.020 0.000 1.003 356 N HN 0.518 nan 8.380 nan 0.000 0.424 357 E N 0.159 120.356 120.200 -0.006 0.000 2.118 357 E HA -0.121 4.301 4.350 0.120 0.000 0.195 357 E C 1.940 178.505 176.600 -0.058 0.000 0.992 357 E CA 0.925 57.311 56.400 -0.024 0.000 0.804 357 E CB -0.196 29.475 29.700 -0.047 0.000 0.741 357 E HN 0.393 nan 8.360 nan 0.000 0.458 358 G N 0.474 109.226 108.800 -0.081 0.000 2.446 358 G HA2 -0.253 3.779 3.960 0.120 0.000 0.217 358 G HA3 -0.253 3.779 3.960 0.120 0.000 0.217 358 G C 1.228 175.969 174.900 -0.265 0.000 1.168 358 G CA 0.540 45.524 45.100 -0.192 0.000 0.771 358 G HN 0.164 nan 8.290 nan 0.000 0.551 359 F N 1.351 121.174 119.950 -0.213 0.000 2.234 359 F HA 0.031 4.632 4.527 0.123 0.000 0.299 359 F C 2.396 177.918 175.800 -0.463 0.000 1.087 359 F CA 1.182 58.986 58.000 -0.327 0.000 1.340 359 F CB -0.081 38.821 39.000 -0.164 0.000 1.031 359 F HN 0.064 nan 8.300 nan 0.000 0.500 360 D N 0.182 120.575 120.400 -0.012 0.000 2.178 360 D HA -0.127 4.586 4.640 0.120 0.000 0.201 360 D C 2.423 178.692 176.300 -0.052 0.000 0.980 360 D CA 1.005 55.039 54.000 0.057 0.000 0.842 360 D CB -0.357 40.486 40.800 0.072 0.000 0.948 360 D HN 0.245 nan 8.370 nan 0.000 0.472 361 L N 0.054 121.179 121.223 -0.163 0.000 2.056 361 L HA -0.149 4.263 4.340 0.120 0.000 0.207 361 L C 2.393 179.137 176.870 -0.211 0.000 1.078 361 L CA 0.419 55.121 54.840 -0.230 0.000 0.749 361 L CB -0.332 41.476 42.059 -0.419 0.000 0.901 361 L HN 0.076 nan 8.230 nan 0.000 0.433 362 L N -0.460 120.595 121.223 -0.281 0.000 2.017 362 L HA -0.233 4.179 4.340 0.120 0.000 0.208 362 L C 2.466 179.280 176.870 -0.094 0.000 1.073 362 L CA 1.940 56.634 54.840 -0.245 0.000 0.745 362 L CB -0.618 41.206 42.059 -0.391 0.000 0.894 362 L HN 0.230 nan 8.230 nan 0.000 0.432 363 H N -1.250 117.817 119.070 -0.004 0.000 2.387 363 H HA -0.110 4.517 4.556 0.119 0.000 0.299 363 H C 2.233 177.564 175.328 0.005 0.000 1.099 363 H CA 1.267 57.328 56.048 0.021 0.000 1.315 363 H CB -0.120 29.668 29.762 0.043 0.000 1.380 363 H HN 0.540 nan 8.280 nan 0.000 0.513 364 S N -0.409 115.351 115.700 0.100 0.000 2.522 364 S HA 0.065 4.607 4.470 0.120 0.000 0.227 364 S C 1.912 176.525 174.600 0.021 0.000 0.986 364 S CA 0.385 58.614 58.200 0.048 0.000 0.929 364 S CB 0.053 63.266 63.200 0.021 0.000 0.769 364 S HN 0.701 nan 8.310 nan 0.000 0.529 365 G N 1.834 110.640 108.800 0.009 0.000 2.153 365 G HA2 -0.262 3.770 3.960 0.120 0.000 0.252 365 G HA3 -0.262 3.770 3.960 0.120 0.000 0.252 365 G C 0.713 175.610 174.900 -0.005 0.000 0.994 365 G CA 0.521 45.622 45.100 0.003 0.000 0.698 365 G HN 0.507 nan 8.290 nan 0.000 0.521 366 K N -0.020 120.368 120.400 -0.021 0.000 2.379 366 K HA 0.175 4.567 4.320 0.120 0.000 0.194 366 K C 1.344 177.969 176.600 0.041 0.000 1.031 366 K CA 0.998 57.291 56.287 0.010 0.000 1.037 366 K CB 0.516 33.019 32.500 0.005 0.000 0.824 366 K HN 0.796 nan 8.250 nan 0.000 0.516 367 S N -0.601 115.064 115.700 -0.059 0.000 2.638 367 S HA 0.581 5.124 4.470 0.120 0.000 0.302 367 S C 0.790 175.390 174.600 0.000 0.000 1.096 367 S CA -0.948 57.227 58.200 -0.042 0.000 0.953 367 S CB 1.681 64.695 63.200 -0.309 0.000 1.107 367 S HN -0.051 nan 8.310 nan 0.000 0.503 368 I N -0.719 119.880 120.570 0.049 0.000 4.791 368 I HA 0.293 4.535 4.170 0.120 0.000 0.235 368 I C -0.098 176.025 176.117 0.010 0.000 1.007 368 I CA -0.315 61.007 61.300 0.036 0.000 1.764 368 I CB 0.050 38.088 38.000 0.063 0.000 1.526 368 I HN 0.545 nan 8.210 nan 0.000 0.462 369 C N 1.895 121.215 119.300 0.032 0.000 2.298 369 C HA 0.523 5.055 4.460 0.120 0.000 0.323 369 C C 0.220 175.218 174.990 0.012 0.000 1.284 369 C CA -0.409 58.612 59.018 0.005 0.000 1.577 369 C CB 0.525 28.279 27.740 0.022 0.000 2.249 369 C HN 0.368 nan 8.230 nan 0.000 0.497 370 T N 3.074 117.602 114.554 -0.043 0.000 2.794 370 T HA 0.528 4.950 4.350 0.120 0.000 0.280 370 T C -0.178 174.496 174.700 -0.044 0.000 0.987 370 T CA -0.232 61.846 62.100 -0.037 0.000 0.993 370 T CB 1.143 69.926 68.868 -0.143 0.000 0.939 370 T HN 0.437 nan 8.240 nan 0.000 0.449 371 V N 4.943 124.851 119.914 -0.011 0.000 2.459 371 V HA 0.481 4.673 4.120 0.120 0.000 0.295 371 V C -0.245 175.838 176.094 -0.018 0.000 1.029 371 V CA -0.901 61.397 62.300 -0.002 0.000 0.874 371 V CB 1.523 33.355 31.823 0.014 0.000 0.985 371 V HN 0.712 nan 8.190 nan 0.000 0.438 372 L N 4.647 125.860 121.223 -0.015 0.000 2.282 372 L HA 0.618 5.030 4.340 0.120 0.000 0.288 372 L C 0.423 177.246 176.870 -0.077 0.000 1.033 372 L CA -0.299 54.492 54.840 -0.083 0.000 0.807 372 L CB 1.857 43.841 42.059 -0.125 0.000 1.209 372 L HN 0.790 nan 8.230 nan 0.000 0.423 373 T N -1.002 113.487 114.554 -0.108 0.000 2.859 373 T HA 0.667 5.089 4.350 0.120 0.000 0.281 373 T C -0.296 174.323 174.700 -0.135 0.000 1.005 373 T CA -0.560 61.525 62.100 -0.024 0.000 1.025 373 T CB 1.274 70.154 68.868 0.019 0.000 0.977 373 T HN 0.098 nan 8.240 nan 0.000 0.458 374 F N 0.000 119.943 119.950 -0.012 0.000 2.286 374 F HA 0.000 4.595 4.527 0.113 0.000 0.279 374 F CA 0.000 57.972 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.903 39.000 -0.162 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574