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 3e5u_1_A DATA FIRST_RESID 9 DATA SEQUENCE DFCGAIIPDN FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE DATA SEQUENCE GKIKLDIIFE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS DATA SEQUENCE EKSLRTVFRT DEDMIFEIFK NYLTKVAYYA RQVAEMNTYN PTIRILRLFY DATA SEQUENCE ELCSSQGKRV GDTYEITMPL SQKSIGEITG VHHVTVSRVL ASLKRENILD DATA SEQUENCE KXXXXIIVYN LGELKHLSE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.462 176.300 0.270 0.000 2.045 9 D CA 0.000 54.150 54.000 0.249 0.000 0.868 9 D CB 0.000 40.886 40.800 0.144 0.000 0.688 10 F N 1.976 122.058 119.950 0.221 0.000 2.471 10 F HA 0.238 4.780 4.527 0.024 0.000 0.365 10 F C 0.717 176.667 175.800 0.250 0.000 1.095 10 F CA -0.122 57.986 58.000 0.179 0.000 1.174 10 F CB 0.523 39.602 39.000 0.131 0.000 1.105 10 F HN -0.003 nan 8.300 nan 0.000 0.535 11 C N 5.520 124.447 119.300 -0.622 0.000 2.548 11 C HA 0.462 4.935 4.460 0.023 0.000 0.297 11 C C 0.994 175.675 174.990 -0.514 0.000 1.422 11 C CA -0.501 58.281 59.018 -0.393 0.000 1.785 11 C CB -1.458 26.098 27.740 -0.306 0.000 2.593 11 C HN 0.969 nan 8.230 nan 0.000 0.545 12 G N 0.506 108.768 108.800 -0.897 0.000 2.400 12 G HA2 0.723 4.697 3.960 0.023 0.000 0.333 12 G HA3 0.723 4.697 3.960 0.023 0.000 0.333 12 G C -0.911 174.038 174.900 0.081 0.000 1.143 12 G CA -0.083 44.811 45.100 -0.343 0.000 0.914 12 G HN 0.599 nan 8.290 nan 0.000 0.480 13 A N 1.216 124.156 122.820 0.201 0.000 2.455 13 A HA 0.655 4.989 4.320 0.023 0.000 0.300 13 A C 0.311 178.077 177.584 0.304 0.000 1.040 13 A CA -0.623 51.566 52.037 0.253 0.000 0.697 13 A CB 1.147 20.326 19.000 0.299 0.000 1.265 13 A HN 0.554 nan 8.150 nan 0.000 0.407 14 I N 1.454 122.149 120.570 0.208 0.000 2.867 14 I HA 0.155 4.339 4.170 0.023 0.000 0.265 14 I C 0.564 176.819 176.117 0.229 0.000 1.162 14 I CA 0.887 62.311 61.300 0.206 0.000 1.471 14 I CB 0.103 38.169 38.000 0.111 0.000 1.123 14 I HN 0.714 nan 8.210 nan 0.000 0.440 15 I N -2.233 118.367 120.570 0.051 0.000 2.892 15 I HA 0.477 4.660 4.170 0.023 0.000 0.306 15 I C -2.638 173.173 176.117 -0.509 0.000 1.078 15 I CA -2.296 58.952 61.300 -0.088 0.000 1.032 15 I CB 2.108 40.069 38.000 -0.064 0.000 1.229 15 I HN -0.252 nan 8.210 nan 0.000 0.435 16 P HA 0.292 nan 4.420 nan 0.000 0.214 16 P C -1.314 175.582 177.300 -0.672 0.000 1.826 16 P CA 0.403 62.917 63.100 -0.976 0.000 0.977 16 P CB -0.034 31.416 31.700 -0.417 0.000 1.930 17 D N 1.740 121.695 120.400 -0.742 0.000 2.964 17 D HA 0.122 4.776 4.640 0.023 0.000 0.234 17 D C -0.266 175.753 176.300 -0.469 0.000 1.223 17 D CA -0.264 53.494 54.000 -0.403 0.000 0.889 17 D CB 1.128 41.811 40.800 -0.195 0.000 1.609 17 D HN -0.082 nan 8.370 nan 0.000 0.523 18 N N 2.248 120.744 118.700 -0.339 0.000 2.696 18 N HA -0.225 4.529 4.740 0.023 0.000 0.256 18 N C -0.459 174.946 175.510 -0.176 0.000 1.031 18 N CA 0.724 53.648 53.050 -0.210 0.000 0.730 18 N CB -1.756 36.651 38.487 -0.133 0.000 0.894 18 N HN 0.424 nan 8.380 nan 0.000 0.544 19 F N -0.058 119.771 119.950 -0.202 0.000 2.572 19 F HA 0.058 4.599 4.527 0.023 0.000 0.370 19 F C 1.653 177.434 175.800 -0.030 0.000 1.103 19 F CA -0.685 57.224 58.000 -0.151 0.000 1.286 19 F CB 0.184 39.037 39.000 -0.245 0.000 1.105 19 F HN 0.177 nan 8.300 nan 0.000 0.583 20 F N 3.954 123.979 119.950 0.124 0.000 2.175 20 F HA -0.194 4.346 4.527 0.022 0.000 0.125 20 F C -1.981 173.854 175.800 0.058 0.000 1.042 20 F CA -1.399 56.641 58.000 0.067 0.000 0.724 20 F CB -1.012 38.008 39.000 0.034 0.000 0.611 20 F HN 0.105 nan 8.300 nan 0.000 0.788 21 P HA 0.159 nan 4.420 nan 0.000 0.269 21 P C -0.135 177.187 177.300 0.036 0.000 1.209 21 P CA 0.286 63.380 63.100 -0.010 0.000 0.776 21 P CB 0.682 32.347 31.700 -0.059 0.000 0.876 22 I N 0.475 121.169 120.570 0.206 0.000 2.621 22 I HA 0.169 4.353 4.170 0.023 0.000 0.276 22 I C 1.729 177.991 176.117 0.242 0.000 1.118 22 I CA -0.346 61.079 61.300 0.207 0.000 1.159 22 I CB 0.550 38.663 38.000 0.189 0.000 1.357 22 I HN 0.288 nan 8.210 nan 0.000 0.513 23 E N 4.370 124.675 120.200 0.175 0.000 2.171 23 E HA -0.228 4.135 4.350 0.023 0.000 0.197 23 E C 1.823 178.507 176.600 0.140 0.000 0.997 23 E CA 1.549 58.062 56.400 0.189 0.000 0.810 23 E CB -0.296 29.465 29.700 0.101 0.000 0.738 23 E HN 0.643 nan 8.360 nan 0.000 0.467 24 K N -0.647 119.806 120.400 0.089 0.000 2.365 24 K HA 0.208 4.542 4.320 0.023 0.000 0.199 24 K C 2.148 178.778 176.600 0.051 0.000 1.045 24 K CA 0.481 56.813 56.287 0.074 0.000 0.962 24 K CB -0.091 32.477 32.500 0.114 0.000 0.759 24 K HN 0.321 nan 8.250 nan 0.000 0.469 25 L N 0.746 121.899 121.223 -0.117 0.000 2.261 25 L HA -0.189 4.165 4.340 0.023 0.000 0.216 25 L C 2.102 178.781 176.870 -0.319 0.000 1.114 25 L CA 1.049 55.675 54.840 -0.357 0.000 0.777 25 L CB -0.269 41.154 42.059 -1.061 0.000 0.910 25 L HN 0.185 nan 8.230 nan 0.000 0.440 26 R N -0.173 120.253 120.500 -0.124 0.000 2.170 26 R HA -0.166 4.188 4.340 0.023 0.000 0.242 26 R C 1.531 177.810 176.300 -0.034 0.000 1.145 26 R CA 1.242 57.401 56.100 0.098 0.000 0.984 26 R CB -0.440 29.973 30.300 0.188 0.000 0.869 26 R HN 0.449 nan 8.270 nan 0.000 0.455 27 N N -0.265 118.311 118.700 -0.207 0.000 2.515 27 N HA -0.078 4.675 4.740 0.023 0.000 0.185 27 N C 0.226 175.254 175.510 -0.803 0.000 1.109 27 N CA 0.960 53.712 53.050 -0.497 0.000 0.903 27 N CB 0.227 38.327 38.487 -0.645 0.000 0.969 27 N HN 0.385 nan 8.380 nan 0.000 0.450 28 Y N -0.967 119.341 120.300 0.013 0.000 2.641 28 Y HA 0.132 4.700 4.550 0.030 0.000 0.248 28 Y C 1.861 177.884 175.900 0.206 0.000 1.170 28 Y CA -0.253 57.880 58.100 0.055 0.000 1.201 28 Y CB 0.091 38.517 38.460 -0.058 0.000 1.232 28 Y HN 0.021 nan 8.280 nan 0.000 0.537 29 T N -2.991 111.701 114.554 0.231 0.000 2.962 29 T HA -0.201 4.163 4.350 0.023 0.000 0.270 29 T C 1.491 176.254 174.700 0.104 0.000 1.088 29 T CA 1.279 63.503 62.100 0.207 0.000 1.127 29 T CB -0.063 68.905 68.868 0.166 0.000 0.883 29 T HN 0.264 nan 8.240 nan 0.000 0.493 30 Q N 0.885 120.742 119.800 0.095 0.000 2.197 30 Q HA 0.082 4.436 4.340 0.023 0.000 0.207 30 Q C 2.075 178.123 176.000 0.079 0.000 0.984 30 Q CA 1.562 57.404 55.803 0.065 0.000 0.869 30 Q CB -0.656 28.113 28.738 0.052 0.000 0.906 30 Q HN 0.573 nan 8.270 nan 0.000 0.426 31 M N -0.670 119.023 119.600 0.155 0.000 2.556 31 M HA 0.126 4.620 4.480 0.023 0.000 0.245 31 M C 0.906 177.282 176.300 0.127 0.000 1.128 31 M CA 0.304 55.699 55.300 0.157 0.000 1.069 31 M CB 0.493 33.217 32.600 0.206 0.000 1.469 31 M HN 0.186 nan 8.290 nan 0.000 0.494 32 G N 0.065 108.857 108.800 -0.015 0.000 2.828 32 G HA2 0.734 4.707 3.960 0.023 0.000 0.244 32 G HA3 0.734 4.707 3.960 0.023 0.000 0.244 32 G C -1.052 173.738 174.900 -0.183 0.000 1.365 32 G CA -0.719 44.190 45.100 -0.318 0.000 1.041 32 G HN 0.120 nan 8.290 nan 0.000 0.560 33 L N 1.035 122.150 121.223 -0.181 0.000 2.343 33 L HA 0.371 4.725 4.340 0.023 0.000 0.278 33 L C -0.524 176.317 176.870 -0.049 0.000 0.996 33 L CA -0.818 53.970 54.840 -0.086 0.000 0.831 33 L CB 1.844 43.858 42.059 -0.075 0.000 1.232 33 L HN 0.218 nan 8.230 nan 0.000 0.413 34 I N 4.258 124.800 120.570 -0.047 0.000 2.452 34 I HA 0.211 4.394 4.170 0.023 0.000 0.287 34 I C 0.312 176.391 176.117 -0.063 0.000 1.079 34 I CA 0.280 61.575 61.300 -0.009 0.000 1.387 34 I CB 0.412 38.407 38.000 -0.009 0.000 1.404 34 I HN 0.615 nan 8.210 nan 0.000 0.522 35 R N 4.883 125.374 120.500 -0.016 0.000 2.575 35 R HA 0.445 4.798 4.340 0.023 0.000 0.293 35 R C -1.293 174.912 176.300 -0.158 0.000 0.983 35 R CA -0.905 55.086 56.100 -0.181 0.000 0.887 35 R CB 2.501 32.613 30.300 -0.312 0.000 1.184 35 R HN 0.460 nan 8.270 nan 0.000 0.445 36 D N 2.312 122.481 120.400 -0.385 0.000 2.198 36 D HA 0.436 5.090 4.640 0.023 0.000 0.247 36 D C -0.720 175.206 176.300 -0.624 0.000 1.010 36 D CA -0.084 53.746 54.000 -0.283 0.000 0.880 36 D CB 1.474 42.183 40.800 -0.152 0.000 1.209 36 D HN 0.219 nan 8.370 nan 0.000 0.451 37 F N 0.628 120.590 119.950 0.021 0.000 2.536 37 F HA 0.495 5.034 4.527 0.019 0.000 0.322 37 F C 0.597 176.403 175.800 0.010 0.000 1.144 37 F CA -1.101 56.911 58.000 0.020 0.000 0.924 37 F CB 1.527 40.551 39.000 0.039 0.000 1.181 37 F HN 0.273 nan 8.300 nan 0.000 0.438 38 A N 3.218 126.115 122.820 0.128 0.000 2.466 38 A HA 0.238 4.572 4.320 0.023 0.000 0.238 38 A C 0.331 177.977 177.584 0.103 0.000 1.074 38 A CA -0.514 51.574 52.037 0.086 0.000 0.774 38 A CB 0.223 19.253 19.000 0.050 0.000 1.015 38 A HN 0.815 nan 8.150 nan 0.000 0.498 39 K N 0.549 120.989 120.400 0.066 0.000 2.484 39 K HA 0.279 4.613 4.320 0.023 0.000 0.280 39 K C 1.176 177.806 176.600 0.051 0.000 1.013 39 K CA 1.188 57.506 56.287 0.051 0.000 1.029 39 K CB -0.221 32.299 32.500 0.033 0.000 0.902 39 K HN 1.684 nan 8.250 nan 0.000 0.481 40 G N 2.132 110.957 108.800 0.041 0.000 2.195 40 G HA2 -0.303 3.670 3.960 0.023 0.000 0.246 40 G HA3 -0.303 3.670 3.960 0.023 0.000 0.246 40 G C -0.026 174.907 174.900 0.055 0.000 0.984 40 G CA 0.354 45.478 45.100 0.041 0.000 0.633 40 G HN 0.916 nan 8.290 nan 0.000 0.525 41 S N -0.012 115.736 115.700 0.080 0.000 2.632 41 S HA 0.798 5.281 4.470 0.023 0.000 0.271 41 S C 0.372 175.015 174.600 0.071 0.000 1.260 41 S CA 0.456 58.731 58.200 0.126 0.000 1.010 41 S CB 2.054 65.380 63.200 0.211 0.000 0.965 41 S HN 1.874 nan 8.310 nan 0.000 0.534 42 A N 2.127 125.009 122.820 0.104 0.000 2.354 42 A HA 0.525 4.859 4.320 0.023 0.000 0.281 42 A C 0.878 178.393 177.584 -0.114 0.000 1.174 42 A CA -0.832 51.210 52.037 0.008 0.000 0.828 42 A CB 0.025 19.127 19.000 0.170 0.000 1.099 42 A HN 0.894 nan 8.150 nan 0.000 0.516 43 V N 3.388 123.042 119.914 -0.432 0.000 2.446 43 V HA 0.024 4.158 4.120 0.023 0.000 0.244 43 V C 0.641 176.664 176.094 -0.118 0.000 1.039 43 V CA 1.342 63.188 62.300 -0.758 0.000 1.045 43 V CB -0.415 30.958 31.823 -0.751 0.000 0.681 43 V HN 0.723 nan 8.190 nan 0.000 0.459 44 I N 0.159 120.678 120.570 -0.085 0.000 2.439 44 I HA 0.347 4.531 4.170 0.023 0.000 0.285 44 I C -0.460 175.733 176.117 0.126 0.000 1.021 44 I CA -0.163 61.168 61.300 0.051 0.000 1.091 44 I CB 1.873 39.861 38.000 -0.019 0.000 1.242 44 I HN 0.099 nan 8.210 nan 0.000 0.439 45 M N 7.191 126.889 119.600 0.163 0.000 2.255 45 M HA 0.345 4.839 4.480 0.023 0.000 0.336 45 M C -2.309 174.077 176.300 0.142 0.000 1.135 45 M CA -1.438 53.977 55.300 0.192 0.000 1.145 45 M CB 0.427 33.104 32.600 0.127 0.000 1.473 45 M HN 0.170 nan 8.290 nan 0.000 0.462 46 P HA 0.033 nan 4.420 nan 0.000 0.266 46 P C 0.680 177.978 177.300 -0.004 0.000 1.195 46 P CA 0.750 63.838 63.100 -0.019 0.000 0.768 46 P CB 0.379 31.978 31.700 -0.169 0.000 0.838 47 G N 1.214 110.013 108.800 -0.002 0.000 2.189 47 G HA2 -0.308 3.666 3.960 0.023 0.000 0.267 47 G HA3 -0.308 3.666 3.960 0.023 0.000 0.267 47 G C 0.194 175.110 174.900 0.027 0.000 0.975 47 G CA 0.213 45.316 45.100 0.006 0.000 0.644 47 G HN 0.672 nan 8.290 nan 0.000 0.537 48 E N 1.049 121.276 120.200 0.045 0.000 2.289 48 E HA 0.363 4.727 4.350 0.023 0.000 0.278 48 E C 0.031 176.671 176.600 0.067 0.000 1.032 48 E CA -0.445 55.995 56.400 0.067 0.000 0.854 48 E CB 0.300 30.060 29.700 0.100 0.000 1.046 48 E HN 0.423 nan 8.360 nan 0.000 0.409 49 E N 4.957 125.199 120.200 0.070 0.000 2.152 49 E HA 0.183 4.547 4.350 0.023 0.000 0.285 49 E C -0.237 176.423 176.600 0.101 0.000 1.043 49 E CA -0.418 56.025 56.400 0.072 0.000 0.839 49 E CB 0.993 30.731 29.700 0.063 0.000 1.069 49 E HN 0.436 nan 8.360 nan 0.000 0.399 50 I N 2.661 123.286 120.570 0.092 0.000 2.377 50 I HA 0.130 4.314 4.170 0.023 0.000 0.293 50 I C 0.807 176.965 176.117 0.069 0.000 0.987 50 I CA -0.404 60.961 61.300 0.109 0.000 1.185 50 I CB 1.403 39.430 38.000 0.045 0.000 1.341 50 I HN 0.400 nan 8.210 nan 0.000 0.455 51 T N 0.404 115.007 114.554 0.082 0.000 3.624 51 T HA 0.510 4.874 4.350 0.023 0.000 0.244 51 T C -0.030 174.673 174.700 0.005 0.000 1.063 51 T CA -0.496 61.615 62.100 0.019 0.000 1.252 51 T CB -0.086 68.814 68.868 0.053 0.000 1.021 51 T HN 0.401 nan 8.240 nan 0.000 0.590 52 S N 1.217 116.915 115.700 -0.003 0.000 2.541 52 S HA 0.581 5.065 4.470 0.023 0.000 0.271 52 S C -0.524 174.029 174.600 -0.078 0.000 1.133 52 S CA -1.003 57.206 58.200 0.014 0.000 0.876 52 S CB 1.622 64.928 63.200 0.176 0.000 1.105 52 S HN 0.492 nan 8.310 nan 0.000 0.470 53 M N 2.370 121.966 119.600 -0.007 0.000 2.217 53 M HA 0.416 4.910 4.480 0.023 0.000 0.354 53 M C -0.875 175.407 176.300 -0.031 0.000 1.225 53 M CA 0.269 55.567 55.300 -0.004 0.000 1.137 53 M CB 0.183 32.813 32.600 0.049 0.000 1.576 53 M HN 0.482 nan 8.290 nan 0.000 0.461 54 I N 3.188 123.667 120.570 -0.151 0.000 2.411 54 I HA 0.285 4.469 4.170 0.023 0.000 0.284 54 I C -0.937 175.192 176.117 0.019 0.000 1.012 54 I CA -0.472 60.645 61.300 -0.306 0.000 1.119 54 I CB 0.988 38.550 38.000 -0.729 0.000 1.261 54 I HN 0.482 nan 8.210 nan 0.000 0.448 55 F N 7.432 127.406 119.950 0.039 0.000 2.404 55 F HA 0.435 4.977 4.527 0.026 0.000 0.345 55 F C -0.444 175.411 175.800 0.092 0.000 1.110 55 F CA -0.686 57.389 58.000 0.125 0.000 1.130 55 F CB 1.009 40.201 39.000 0.320 0.000 1.129 55 F HN 0.307 nan 8.300 nan 0.000 0.500 56 L N 7.981 128.836 121.223 -0.614 0.000 2.312 56 L HA 0.207 4.560 4.340 0.023 0.000 0.287 56 L C 0.336 176.761 176.870 -0.742 0.000 1.091 56 L CA -0.372 54.186 54.840 -0.470 0.000 0.846 56 L CB 0.686 42.586 42.059 -0.265 0.000 1.219 56 L HN 0.725 nan 8.230 nan 0.000 0.439 57 V N 3.348 123.015 119.914 -0.411 0.000 2.307 57 V HA -0.111 4.023 4.120 0.023 0.000 0.245 57 V C 0.409 176.422 176.094 -0.135 0.000 1.045 57 V CA 1.501 63.664 62.300 -0.227 0.000 1.024 57 V CB -0.613 31.239 31.823 0.048 0.000 0.651 57 V HN 0.937 nan 8.190 nan 0.000 0.449 58 E N -2.018 118.132 120.200 -0.084 0.000 2.378 58 E HA 0.574 4.938 4.350 0.023 0.000 0.283 58 E C -0.368 176.216 176.600 -0.025 0.000 0.979 58 E CA 0.026 56.398 56.400 -0.048 0.000 0.795 58 E CB 1.370 31.062 29.700 -0.014 0.000 1.221 58 E HN 0.410 nan 8.360 nan 0.000 0.428 59 G N 1.348 110.133 108.800 -0.026 0.000 2.295 59 G HA2 0.153 4.126 3.960 0.023 0.000 0.195 59 G HA3 0.153 4.126 3.960 0.023 0.000 0.195 59 G C -1.375 173.514 174.900 -0.018 0.000 1.269 59 G CA -0.382 44.712 45.100 -0.010 0.000 1.170 59 G HN 0.737 nan 8.290 nan 0.000 0.511 60 K N -0.381 120.016 120.400 -0.005 0.000 2.570 60 K HA 0.631 4.965 4.320 0.023 0.000 0.256 60 K C -1.630 174.977 176.600 0.013 0.000 0.939 60 K CA -0.751 55.538 56.287 0.005 0.000 0.833 60 K CB 1.326 33.825 32.500 -0.001 0.000 1.318 60 K HN 0.616 nan 8.250 nan 0.000 0.433 61 I N 3.139 123.725 120.570 0.027 0.000 2.509 61 I HA 0.344 4.528 4.170 0.023 0.000 0.293 61 I C -0.663 175.470 176.117 0.027 0.000 1.020 61 I CA -0.918 60.371 61.300 -0.019 0.000 1.088 61 I CB 2.153 40.106 38.000 -0.078 0.000 1.267 61 I HN 0.446 nan 8.210 nan 0.000 0.430 62 K N 6.938 127.295 120.400 -0.071 0.000 2.240 62 K HA 0.569 4.903 4.320 0.023 0.000 0.271 62 K C -1.584 174.795 176.600 -0.369 0.000 1.018 62 K CA -0.518 55.624 56.287 -0.243 0.000 0.874 62 K CB 1.307 33.709 32.500 -0.163 0.000 1.098 62 K HN 0.550 nan 8.250 nan 0.000 0.458 63 L N 4.414 125.352 121.223 -0.475 0.000 2.325 63 L HA 0.450 4.804 4.340 0.023 0.000 0.281 63 L C -1.425 175.179 176.870 -0.444 0.000 1.004 63 L CA -0.448 54.086 54.840 -0.510 0.000 0.823 63 L CB 1.377 42.978 42.059 -0.764 0.000 1.236 63 L HN 0.711 nan 8.230 nan 0.000 0.415 64 D N 4.129 124.348 120.400 -0.302 0.000 2.423 64 D HA 0.487 5.141 4.640 0.023 0.000 0.235 64 D C -0.888 175.306 176.300 -0.177 0.000 1.011 64 D CA -0.183 53.698 54.000 -0.198 0.000 0.963 64 D CB 2.897 43.645 40.800 -0.086 0.000 1.349 64 D HN 0.429 nan 8.370 nan 0.000 0.508 65 I N 0.862 121.313 120.570 -0.198 0.000 2.460 65 I HA 0.442 4.626 4.170 0.023 0.000 0.298 65 I C -0.952 174.970 176.117 -0.326 0.000 0.989 65 I CA -0.616 60.508 61.300 -0.292 0.000 1.173 65 I CB 0.799 38.551 38.000 -0.412 0.000 1.338 65 I HN 0.216 nan 8.210 nan 0.000 0.456 66 I N 7.118 127.488 120.570 -0.333 0.000 2.436 66 I HA 0.336 4.520 4.170 0.023 0.000 0.289 66 I C -0.724 175.195 176.117 -0.331 0.000 1.010 66 I CA -0.425 60.725 61.300 -0.251 0.000 1.098 66 I CB 1.514 39.440 38.000 -0.123 0.000 1.266 66 I HN 0.405 nan 8.210 nan 0.000 0.434 67 F N 2.374 122.318 119.950 -0.010 0.000 2.368 67 F HA 0.324 4.866 4.527 0.024 0.000 0.315 67 F C 1.949 177.743 175.800 -0.011 0.000 1.145 67 F CA 0.158 58.153 58.000 -0.008 0.000 1.095 67 F CB 0.640 39.638 39.000 -0.003 0.000 1.286 67 F HN 0.672 nan 8.300 nan 0.000 0.530 68 E N 0.535 120.864 120.200 0.215 0.000 2.086 68 E HA -0.283 4.081 4.350 0.023 0.000 0.200 68 E C 1.320 177.967 176.600 0.079 0.000 1.012 68 E CA 1.907 58.370 56.400 0.106 0.000 0.812 68 E CB -1.350 28.402 29.700 0.087 0.000 0.743 68 E HN 0.735 nan 8.360 nan 0.000 0.453 69 D N -1.855 118.599 120.400 0.090 0.000 2.392 69 D HA 0.225 4.878 4.640 0.023 0.000 0.228 69 D C 1.487 177.819 176.300 0.055 0.000 1.003 69 D CA 1.204 55.239 54.000 0.058 0.000 0.917 69 D CB -0.261 40.564 40.800 0.043 0.000 0.890 69 D HN 1.008 nan 8.370 nan 0.000 0.532 70 G N -0.258 108.583 108.800 0.067 0.000 2.199 70 G HA2 -0.299 3.675 3.960 0.023 0.000 0.254 70 G HA3 -0.299 3.675 3.960 0.023 0.000 0.254 70 G C 0.401 175.337 174.900 0.061 0.000 0.982 70 G CA 0.290 45.412 45.100 0.037 0.000 0.632 70 G HN 0.756 nan 8.290 nan 0.000 0.529 71 S N -0.141 115.631 115.700 0.120 0.000 2.560 71 S HA 0.500 4.984 4.470 0.023 0.000 0.284 71 S C -0.049 174.649 174.600 0.163 0.000 1.327 71 S CA 0.421 58.710 58.200 0.149 0.000 1.055 71 S CB 2.300 65.610 63.200 0.183 0.000 0.868 71 S HN 0.680 nan 8.310 nan 0.000 0.506 72 E N 0.861 121.127 120.200 0.110 0.000 2.248 72 E HA 0.433 4.796 4.350 0.023 0.000 0.267 72 E C -1.343 175.300 176.600 0.071 0.000 0.877 72 E CA -0.846 55.586 56.400 0.053 0.000 0.759 72 E CB 0.801 30.522 29.700 0.035 0.000 1.182 72 E HN 0.454 nan 8.360 nan 0.000 0.418 73 K N 3.272 123.693 120.400 0.034 0.000 2.371 73 K HA 0.299 4.633 4.320 0.023 0.000 0.251 73 K C -0.743 175.846 176.600 -0.020 0.000 0.934 73 K CA -1.076 55.240 56.287 0.048 0.000 0.798 73 K CB 1.781 34.354 32.500 0.122 0.000 1.204 73 K HN 0.569 nan 8.250 nan 0.000 0.427 74 L N 3.405 124.618 121.223 -0.017 0.000 2.540 74 L HA -0.034 4.319 4.340 0.023 0.000 0.276 74 L C 0.705 177.556 176.870 -0.032 0.000 1.212 74 L CA 0.686 55.476 54.840 -0.084 0.000 0.893 74 L CB 0.112 42.114 42.059 -0.095 0.000 1.138 74 L HN 0.688 nan 8.230 nan 0.000 0.491 75 L N 5.388 126.547 121.223 -0.107 0.000 2.262 75 L HA 0.220 4.574 4.340 0.023 0.000 0.197 75 L C -0.337 176.666 176.870 0.221 0.000 1.073 75 L CA 0.057 54.914 54.840 0.028 0.000 0.800 75 L CB -0.097 41.883 42.059 -0.132 0.000 0.987 75 L HN 0.790 nan 8.230 nan 0.000 0.470 76 Y N -4.281 115.990 120.300 -0.049 0.000 2.677 76 Y HA 0.504 5.066 4.550 0.021 0.000 0.334 76 Y C -1.500 174.217 175.900 -0.305 0.000 1.196 76 Y CA -1.875 56.148 58.100 -0.128 0.000 1.059 76 Y CB 0.605 39.060 38.460 -0.009 0.000 1.315 76 Y HN -0.199 nan 8.280 nan 0.000 0.455 77 Y N 1.175 121.570 120.300 0.158 0.000 2.419 77 Y HA 0.841 5.404 4.550 0.023 0.000 0.328 77 Y C 0.042 176.013 175.900 0.119 0.000 1.162 77 Y CA -0.587 57.565 58.100 0.088 0.000 1.174 77 Y CB 2.282 40.727 38.460 -0.024 0.000 1.228 77 Y HN 0.882 nan 8.280 nan 0.000 0.473 78 A N 1.031 124.005 122.820 0.257 0.000 2.455 78 A HA 0.799 5.133 4.320 0.023 0.000 0.300 78 A C -0.384 177.225 177.584 0.043 0.000 1.040 78 A CA -0.064 52.045 52.037 0.120 0.000 0.697 78 A CB 1.008 20.123 19.000 0.193 0.000 1.265 78 A HN 0.877 nan 8.150 nan 0.000 0.407 79 G N 0.123 108.911 108.800 -0.020 0.000 3.209 79 G HA2 0.615 4.589 3.960 0.023 0.000 0.236 79 G HA3 0.615 4.589 3.960 0.023 0.000 0.236 79 G C 0.436 175.282 174.900 -0.090 0.000 1.329 79 G CA -0.212 44.860 45.100 -0.047 0.000 1.015 79 G HN 1.456 nan 8.290 nan 0.000 0.571 80 G N -0.294 108.450 108.800 -0.092 0.000 2.225 80 G HA2 0.298 4.271 3.960 0.023 0.000 0.245 80 G HA3 0.298 4.271 3.960 0.023 0.000 0.245 80 G C 0.527 175.352 174.900 -0.126 0.000 1.249 80 G CA 0.832 45.858 45.100 -0.125 0.000 0.919 80 G HN 0.845 nan 8.290 nan 0.000 0.486 81 N N 0.091 118.645 118.700 -0.243 0.000 2.965 81 N HA -0.183 4.571 4.740 0.023 0.000 0.232 81 N C 0.676 176.185 175.510 -0.003 0.000 0.913 81 N CA 1.212 54.202 53.050 -0.099 0.000 0.981 81 N CB -1.356 37.192 38.487 0.102 0.000 1.077 81 N HN 0.529 nan 8.380 nan 0.000 0.589 82 S N 0.346 115.979 115.700 -0.112 0.000 2.600 82 S HA 0.495 4.979 4.470 0.023 0.000 0.265 82 S C 0.246 174.872 174.600 0.043 0.000 1.325 82 S CA -0.221 57.967 58.200 -0.020 0.000 1.002 82 S CB 1.404 64.580 63.200 -0.040 0.000 0.921 82 S HN 0.297 nan 8.310 nan 0.000 0.554 83 L N 2.136 123.415 121.223 0.093 0.000 2.409 83 L HA 0.583 4.937 4.340 0.023 0.000 0.272 83 L C -1.362 175.542 176.870 0.057 0.000 0.980 83 L CA -0.173 54.739 54.840 0.121 0.000 0.826 83 L CB 1.225 43.353 42.059 0.115 0.000 1.268 83 L HN 0.591 nan 8.230 nan 0.000 0.407 84 I N 4.512 125.113 120.570 0.050 0.000 2.304 84 I HA 0.350 4.533 4.170 0.023 0.000 0.291 84 I C 1.101 177.211 176.117 -0.012 0.000 1.018 84 I CA -0.182 61.161 61.300 0.071 0.000 1.260 84 I CB 1.581 39.571 38.000 -0.016 0.000 1.390 84 I HN 0.846 nan 8.210 nan 0.000 0.475 85 G N 5.587 114.386 108.800 -0.002 0.000 3.591 85 G HA2 0.096 4.070 3.960 0.023 0.000 0.282 85 G HA3 0.096 4.070 3.960 0.023 0.000 0.282 85 G C 0.624 175.593 174.900 0.114 0.000 1.238 85 G CA -0.345 44.727 45.100 -0.046 0.000 0.993 85 G HN 0.540 nan 8.290 nan 0.000 0.542 86 K N 0.874 121.293 120.400 0.032 0.000 3.006 86 K HA 0.163 4.497 4.320 0.023 0.000 0.262 86 K C 1.150 177.726 176.600 -0.040 0.000 1.289 86 K CA -0.494 55.808 56.287 0.024 0.000 1.245 86 K CB 0.468 32.957 32.500 -0.019 0.000 1.614 86 K HN 0.156 nan 8.250 nan 0.000 0.322 87 L N 0.534 121.706 121.223 -0.086 0.000 2.291 87 L HA -0.025 4.329 4.340 0.023 0.000 0.214 87 L C -0.338 176.152 176.870 -0.633 0.000 1.120 87 L CA 1.490 56.099 54.840 -0.385 0.000 0.799 87 L CB -0.043 41.698 42.059 -0.530 0.000 0.925 87 L HN 0.229 nan 8.230 nan 0.000 0.446 88 Y N -1.878 118.469 120.300 0.079 0.000 2.562 88 Y HA 0.486 5.038 4.550 0.004 0.000 0.345 88 Y C -2.128 173.799 175.900 0.045 0.000 1.045 88 Y CA -2.696 55.438 58.100 0.057 0.000 1.028 88 Y CB 0.456 38.943 38.460 0.044 0.000 1.297 88 Y HN -0.191 nan 8.280 nan 0.000 0.463 89 P HA 0.044 nan 4.420 nan 0.000 0.266 89 P C 0.474 177.833 177.300 0.098 0.000 1.195 89 P CA 0.233 63.402 63.100 0.114 0.000 0.768 89 P CB 0.771 32.527 31.700 0.093 0.000 0.838 90 T N -1.848 112.744 114.554 0.063 0.000 2.959 90 T HA 0.332 4.696 4.350 0.023 0.000 0.254 90 T C 1.346 176.060 174.700 0.023 0.000 1.003 90 T CA 0.531 62.657 62.100 0.043 0.000 0.950 90 T CB -0.280 68.609 68.868 0.035 0.000 1.090 90 T HN 0.573 nan 8.240 nan 0.000 0.503 91 G N 1.913 110.726 108.800 0.021 0.000 2.225 91 G HA2 -0.234 3.740 3.960 0.023 0.000 0.254 91 G HA3 -0.234 3.740 3.960 0.023 0.000 0.254 91 G C -0.083 174.818 174.900 0.001 0.000 0.988 91 G CA -0.098 45.011 45.100 0.014 0.000 0.625 91 G HN 0.621 nan 8.290 nan 0.000 0.527 92 N N 0.904 119.593 118.700 -0.018 0.000 2.518 92 N HA 0.380 5.134 4.740 0.023 0.000 0.283 92 N C -0.476 174.994 175.510 -0.066 0.000 1.119 92 N CA -0.434 52.580 53.050 -0.060 0.000 0.983 92 N CB 1.034 39.466 38.487 -0.091 0.000 1.139 92 N HN 0.274 nan 8.380 nan 0.000 0.465 93 N N 2.292 120.933 118.700 -0.098 0.000 2.408 93 N HA 0.210 4.964 4.740 0.023 0.000 0.257 93 N C -1.022 174.426 175.510 -0.103 0.000 1.064 93 N CA -0.197 52.805 53.050 -0.081 0.000 0.952 93 N CB 0.244 38.685 38.487 -0.078 0.000 1.093 93 N HN 0.359 nan 8.380 nan 0.000 0.490 94 I N 3.447 123.981 120.570 -0.060 0.000 2.493 94 I HA 0.271 4.455 4.170 0.023 0.000 0.298 94 I C -0.685 175.452 176.117 0.033 0.000 0.998 94 I CA -0.847 60.416 61.300 -0.062 0.000 1.137 94 I CB 1.221 39.167 38.000 -0.090 0.000 1.310 94 I HN 0.513 nan 8.210 nan 0.000 0.445 95 Y N 4.625 124.839 120.300 -0.143 0.000 2.327 95 Y HA 0.693 5.257 4.550 0.022 0.000 0.325 95 Y C -0.789 175.021 175.900 -0.149 0.000 0.999 95 Y CA -0.722 57.307 58.100 -0.118 0.000 1.195 95 Y CB 1.464 39.864 38.460 -0.100 0.000 1.132 95 Y HN 0.663 nan 8.280 nan 0.000 0.455 96 A N 4.347 126.934 122.820 -0.387 0.000 2.318 96 A HA 0.710 5.043 4.320 0.023 0.000 0.317 96 A C -0.583 176.677 177.584 -0.540 0.000 1.159 96 A CA -0.416 51.352 52.037 -0.450 0.000 0.799 96 A CB 0.808 19.618 19.000 -0.317 0.000 1.194 96 A HN 0.706 nan 8.150 nan 0.000 0.479 97 T N -0.448 113.790 114.554 -0.526 0.000 2.887 97 T HA 0.754 5.118 4.350 0.023 0.000 0.288 97 T C -0.071 174.493 174.700 -0.226 0.000 1.021 97 T CA -0.129 61.728 62.100 -0.406 0.000 1.000 97 T CB 1.696 70.300 68.868 -0.440 0.000 1.034 97 T HN 1.537 nan 8.240 nan 0.000 0.467 98 A N 3.199 125.932 122.820 -0.145 0.000 2.354 98 A HA 0.537 4.871 4.320 0.023 0.000 0.281 98 A C 1.075 178.649 177.584 -0.016 0.000 1.174 98 A CA -0.745 51.260 52.037 -0.054 0.000 0.828 98 A CB -0.190 18.830 19.000 0.033 0.000 1.099 98 A HN 1.006 nan 8.150 nan 0.000 0.516 99 M N 1.049 120.648 119.600 -0.002 0.000 2.541 99 M HA 0.092 4.586 4.480 0.023 0.000 0.252 99 M C 0.571 176.878 176.300 0.012 0.000 1.125 99 M CA 0.828 56.136 55.300 0.012 0.000 1.091 99 M CB -0.012 32.605 32.600 0.028 0.000 1.420 99 M HN 0.914 nan 8.290 nan 0.000 0.486 100 E N -1.403 118.808 120.200 0.018 0.000 2.439 100 E HA 0.397 4.761 4.350 0.023 0.000 0.279 100 E C -2.947 173.675 176.600 0.037 0.000 1.077 100 E CA -2.320 54.092 56.400 0.020 0.000 0.849 100 E CB 0.566 30.271 29.700 0.008 0.000 1.408 100 E HN -0.261 nan 8.360 nan 0.000 0.457 101 P HA 0.063 nan 4.420 nan 0.000 0.261 101 P C -1.029 176.307 177.300 0.059 0.000 1.183 101 P CA 0.495 63.625 63.100 0.050 0.000 0.761 101 P CB 0.393 32.111 31.700 0.030 0.000 0.785 102 T N 4.146 118.763 114.554 0.105 0.000 2.881 102 T HA 0.390 4.754 4.350 0.023 0.000 0.291 102 T C -0.368 174.436 174.700 0.174 0.000 0.990 102 T CA -0.689 61.484 62.100 0.122 0.000 0.976 102 T CB 1.205 70.147 68.868 0.122 0.000 0.970 102 T HN 0.235 nan 8.240 nan 0.000 0.438 103 R N 2.483 123.050 120.500 0.112 0.000 2.294 103 R HA 0.646 5.000 4.340 0.023 0.000 0.319 103 R C -0.109 176.274 176.300 0.139 0.000 0.984 103 R CA -0.402 55.770 56.100 0.120 0.000 0.861 103 R CB 0.631 30.969 30.300 0.065 0.000 1.104 103 R HN 0.776 nan 8.270 nan 0.000 0.451 104 T N 0.107 114.807 114.554 0.244 0.000 2.924 104 T HA 0.435 4.799 4.350 0.023 0.000 0.291 104 T C -0.860 174.025 174.700 0.309 0.000 1.045 104 T CA -0.803 61.465 62.100 0.279 0.000 1.015 104 T CB 1.643 70.786 68.868 0.458 0.000 1.103 104 T HN 0.613 nan 8.240 nan 0.000 0.496 105 C N 3.159 122.631 119.300 0.286 0.000 2.322 105 C HA 0.733 5.207 4.460 0.023 0.000 0.324 105 C C -1.348 173.653 174.990 0.018 0.000 1.249 105 C CA -0.866 58.233 59.018 0.135 0.000 1.453 105 C CB -0.966 26.812 27.740 0.062 0.000 2.145 105 C HN 0.849 nan 8.230 nan 0.000 0.466 106 W N 5.539 126.685 121.300 -0.257 0.000 2.335 106 W HA 0.530 5.197 4.660 0.011 0.000 0.307 106 W C -0.512 175.808 176.519 -0.332 0.000 1.117 106 W CA -0.621 56.630 57.345 -0.156 0.000 1.228 106 W CB 0.312 29.746 29.460 -0.044 0.000 1.240 106 W HN 0.545 nan 8.180 nan 0.000 0.468 107 F N 3.250 123.286 119.950 0.143 0.000 2.375 107 F HA 0.282 4.811 4.527 0.003 0.000 0.361 107 F C 1.048 176.862 175.800 0.024 0.000 1.117 107 F CA -0.934 57.097 58.000 0.052 0.000 1.037 107 F CB 0.795 39.777 39.000 -0.031 0.000 1.192 107 F HN 0.220 nan 8.300 nan 0.000 0.452 108 S N 1.293 117.094 115.700 0.168 0.000 2.606 108 S HA 0.030 4.514 4.470 0.023 0.000 0.257 108 S C 1.328 175.958 174.600 0.049 0.000 1.327 108 S CA -0.397 57.859 58.200 0.094 0.000 0.984 108 S CB 0.896 64.141 63.200 0.075 0.000 0.941 108 S HN 0.816 nan 8.310 nan 0.000 0.576 109 E N 0.734 120.942 120.200 0.013 0.000 2.058 109 E HA -0.233 4.131 4.350 0.023 0.000 0.194 109 E C 2.026 178.628 176.600 0.003 0.000 0.997 109 E CA 1.405 57.812 56.400 0.011 0.000 0.801 109 E CB -0.209 29.527 29.700 0.060 0.000 0.746 109 E HN 0.759 nan 8.360 nan 0.000 0.450 110 K N 0.406 120.817 120.400 0.019 0.000 2.063 110 K HA -0.172 4.162 4.320 0.023 0.000 0.208 110 K C 2.344 178.932 176.600 -0.019 0.000 1.048 110 K CA 1.758 58.049 56.287 0.007 0.000 0.928 110 K CB -0.212 32.301 32.500 0.022 0.000 0.713 110 K HN 0.149 nan 8.250 nan 0.000 0.442 111 S N 0.779 116.485 115.700 0.010 0.000 2.368 111 S HA -0.152 4.332 4.470 0.023 0.000 0.225 111 S C 2.048 176.590 174.600 -0.098 0.000 1.030 111 S CA 1.161 59.380 58.200 0.031 0.000 0.999 111 S CB -0.604 62.685 63.200 0.149 0.000 0.844 111 S HN 0.348 nan 8.310 nan 0.000 0.459 112 L N 0.944 122.037 121.223 -0.216 0.000 2.083 112 L HA -0.056 4.298 4.340 0.023 0.000 0.209 112 L C 3.169 179.520 176.870 -0.865 0.000 1.083 112 L CA 1.454 55.881 54.840 -0.688 0.000 0.752 112 L CB -0.514 41.189 42.059 -0.593 0.000 0.899 112 L HN 0.302 nan 8.230 nan 0.000 0.433 113 R N -0.573 119.707 120.500 -0.367 0.000 2.091 113 R HA -0.154 4.200 4.340 0.023 0.000 0.238 113 R C 2.259 178.442 176.300 -0.195 0.000 1.136 113 R CA 1.974 57.958 56.100 -0.193 0.000 0.959 113 R CB -0.754 29.518 30.300 -0.046 0.000 0.856 113 R HN 0.364 nan 8.270 nan 0.000 0.437 114 T N 0.647 115.096 114.554 -0.175 0.000 2.821 114 T HA -0.078 4.286 4.350 0.023 0.000 0.267 114 T C 2.029 176.630 174.700 -0.165 0.000 1.046 114 T CA 1.223 63.259 62.100 -0.107 0.000 1.139 114 T CB -0.152 68.690 68.868 -0.043 0.000 0.871 114 T HN 0.000 nan 8.240 nan 0.000 0.454 115 V N 1.232 120.942 119.914 -0.340 0.000 2.261 115 V HA -0.142 3.992 4.120 0.023 0.000 0.246 115 V C 2.220 178.100 176.094 -0.357 0.000 1.047 115 V CA 1.671 63.685 62.300 -0.476 0.000 1.015 115 V CB -0.830 30.556 31.823 -0.729 0.000 0.642 115 V HN 0.371 nan 8.190 nan 0.000 0.446 116 F N 0.707 120.505 119.950 -0.254 0.000 2.234 116 F HA -0.024 4.530 4.527 0.044 0.000 0.299 116 F C 2.506 178.217 175.800 -0.149 0.000 1.087 116 F CA 0.770 58.634 58.000 -0.228 0.000 1.340 116 F CB -1.147 37.729 39.000 -0.206 0.000 1.031 116 F HN 0.058 nan 8.300 nan 0.000 0.500 117 R N -0.470 120.057 120.500 0.045 0.000 2.159 117 R HA -0.101 4.253 4.340 0.023 0.000 0.237 117 R C 1.874 178.181 176.300 0.012 0.000 1.131 117 R CA 1.757 57.872 56.100 0.024 0.000 0.982 117 R CB -0.739 29.568 30.300 0.011 0.000 0.868 117 R HN 0.239 nan 8.270 nan 0.000 0.453 118 T N -0.831 113.713 114.554 -0.017 0.000 2.983 118 T HA -0.024 4.340 4.350 0.023 0.000 0.250 118 T C 0.038 174.742 174.700 0.006 0.000 1.037 118 T CA 0.708 62.816 62.100 0.014 0.000 1.142 118 T CB 0.191 69.091 68.868 0.052 0.000 0.876 118 T HN 0.077 nan 8.240 nan 0.000 0.455 119 D N 0.390 120.736 120.400 -0.089 0.000 2.330 119 D HA 0.220 4.873 4.640 0.023 0.000 0.249 119 D C 0.626 176.893 176.300 -0.055 0.000 1.306 119 D CA -0.246 53.707 54.000 -0.078 0.000 0.956 119 D CB 0.986 41.681 40.800 -0.176 0.000 1.261 119 D HN 0.055 nan 8.370 nan 0.000 0.544 120 E N 1.798 121.998 120.200 -0.000 0.000 2.187 120 E HA -0.263 4.101 4.350 0.023 0.000 0.199 120 E C 0.599 177.214 176.600 0.026 0.000 1.004 120 E CA 1.315 57.720 56.400 0.007 0.000 0.813 120 E CB 0.320 30.057 29.700 0.062 0.000 0.736 120 E HN 0.479 nan 8.360 nan 0.000 0.468 121 D N -0.168 120.265 120.400 0.055 0.000 2.218 121 D HA -0.164 4.490 4.640 0.023 0.000 0.204 121 D C 1.776 178.087 176.300 0.018 0.000 0.976 121 D CA 0.778 54.841 54.000 0.105 0.000 0.853 121 D CB -0.088 40.757 40.800 0.075 0.000 0.939 121 D HN 0.289 nan 8.370 nan 0.000 0.481 122 M N 0.170 119.716 119.600 -0.091 0.000 2.213 122 M HA -0.068 4.426 4.480 0.023 0.000 0.263 122 M C 2.273 178.356 176.300 -0.362 0.000 1.062 122 M CA 0.612 55.827 55.300 -0.142 0.000 1.105 122 M CB -0.712 31.808 32.600 -0.133 0.000 1.385 122 M HN 0.089 nan 8.290 nan 0.000 0.417 123 I N -0.494 119.606 120.570 -0.784 0.000 2.151 123 I HA -0.338 3.846 4.170 0.023 0.000 0.243 123 I C 2.124 177.396 176.117 -1.408 0.000 1.080 123 I CA 1.648 62.056 61.300 -1.486 0.000 1.339 123 I CB -0.569 36.391 38.000 -1.734 0.000 1.039 123 I HN 0.103 nan 8.210 nan 0.000 0.409 124 F N 0.573 120.157 119.950 -0.610 0.000 2.234 124 F HA -0.098 4.450 4.527 0.034 0.000 0.296 124 F C 2.594 178.272 175.800 -0.203 0.000 1.089 124 F CA 0.733 58.516 58.000 -0.363 0.000 1.343 124 F CB -0.371 38.531 39.000 -0.163 0.000 1.040 124 F HN -0.027 nan 8.300 nan 0.000 0.498 125 E N 0.684 120.868 120.200 -0.028 0.000 2.077 125 E HA -0.177 4.187 4.350 0.023 0.000 0.193 125 E C 2.384 178.946 176.600 -0.064 0.000 0.989 125 E CA 1.211 57.629 56.400 0.031 0.000 0.800 125 E CB -0.601 29.169 29.700 0.116 0.000 0.746 125 E HN 0.446 nan 8.360 nan 0.000 0.452 126 I N 0.459 120.929 120.570 -0.165 0.000 2.252 126 I HA -0.238 3.946 4.170 0.023 0.000 0.245 126 I C 2.133 178.254 176.117 0.006 0.000 1.102 126 I CA 0.688 61.902 61.300 -0.143 0.000 1.385 126 I CB -0.293 37.607 38.000 -0.167 0.000 1.064 126 I HN -0.048 nan 8.210 nan 0.000 0.414 127 F N 1.675 121.563 119.950 -0.104 0.000 2.091 127 F HA -0.249 4.292 4.527 0.023 0.000 0.299 127 F C 2.463 178.182 175.800 -0.135 0.000 1.103 127 F CA 1.326 59.293 58.000 -0.055 0.000 1.228 127 F CB -1.215 37.729 39.000 -0.092 0.000 0.984 127 F HN 0.007 nan 8.300 nan 0.000 0.477 128 K N -0.024 120.311 120.400 -0.108 0.000 2.063 128 K HA -0.216 4.118 4.320 0.023 0.000 0.208 128 K C 2.064 178.321 176.600 -0.572 0.000 1.048 128 K CA 1.395 57.353 56.287 -0.549 0.000 0.928 128 K CB -0.409 31.360 32.500 -1.217 0.000 0.713 128 K HN 0.221 nan 8.250 nan 0.000 0.442 129 N N 0.427 118.912 118.700 -0.359 0.000 2.058 129 N HA -0.193 4.561 4.740 0.023 0.000 0.191 129 N C 1.801 177.235 175.510 -0.127 0.000 1.037 129 N CA 1.573 54.550 53.050 -0.121 0.000 0.848 129 N CB -0.177 38.277 38.487 -0.055 0.000 1.021 129 N HN 0.265 nan 8.380 nan 0.000 0.422 130 Y N 0.754 121.012 120.300 -0.070 0.000 2.081 130 Y HA -0.236 4.323 4.550 0.014 0.000 0.280 130 Y C 2.525 178.355 175.900 -0.117 0.000 1.163 130 Y CA 0.995 59.057 58.100 -0.063 0.000 1.135 130 Y CB -0.383 38.076 38.460 -0.001 0.000 0.970 130 Y HN 0.119 nan 8.280 nan 0.000 0.498 131 L N -0.181 121.058 121.223 0.027 0.000 2.012 131 L HA -0.225 4.129 4.340 0.023 0.000 0.210 131 L C 2.217 179.015 176.870 -0.120 0.000 1.073 131 L CA 2.276 57.074 54.840 -0.070 0.000 0.748 131 L CB -1.192 40.801 42.059 -0.109 0.000 0.891 131 L HN 0.151 nan 8.230 nan 0.000 0.431 132 T N -0.302 114.152 114.554 -0.166 0.000 2.720 132 T HA -0.229 4.135 4.350 0.023 0.000 0.268 132 T C 1.873 176.389 174.700 -0.307 0.000 1.037 132 T CA 1.929 63.922 62.100 -0.178 0.000 1.144 132 T CB -0.193 68.632 68.868 -0.071 0.000 0.864 132 T HN 0.373 nan 8.240 nan 0.000 0.444 133 K N 0.460 120.598 120.400 -0.437 0.000 2.002 133 K HA -0.064 4.270 4.320 0.023 0.000 0.209 133 K C 2.378 178.943 176.600 -0.057 0.000 1.048 133 K CA 1.133 57.124 56.287 -0.493 0.000 0.930 133 K CB -0.559 31.778 32.500 -0.271 0.000 0.714 133 K HN 0.143 nan 8.250 nan 0.000 0.438 134 V N 1.553 121.470 119.914 0.005 0.000 2.255 134 V HA -0.301 3.833 4.120 0.023 0.000 0.247 134 V C 2.410 178.516 176.094 0.021 0.000 1.051 134 V CA 2.150 64.482 62.300 0.053 0.000 1.018 134 V CB -0.879 30.949 31.823 0.007 0.000 0.641 134 V HN 0.401 nan 8.190 nan 0.000 0.445 135 A N -1.020 121.778 122.820 -0.037 0.000 1.908 135 A HA -0.300 4.034 4.320 0.023 0.000 0.218 135 A C 2.162 179.718 177.584 -0.046 0.000 1.181 135 A CA 2.344 54.353 52.037 -0.047 0.000 0.627 135 A CB -0.825 18.128 19.000 -0.078 0.000 0.818 135 A HN 0.658 nan 8.150 nan 0.000 0.445 136 Y N -0.962 119.235 120.300 -0.172 0.000 2.089 136 Y HA -0.283 4.280 4.550 0.023 0.000 0.282 136 Y C 2.253 178.029 175.900 -0.207 0.000 1.139 136 Y CA 2.204 60.172 58.100 -0.220 0.000 1.123 136 Y CB -0.604 37.655 38.460 -0.335 0.000 0.980 136 Y HN 0.392 nan 8.280 nan 0.000 0.493 137 Y N -0.697 119.632 120.300 0.049 0.000 2.263 137 Y HA -0.094 4.470 4.550 0.022 0.000 0.292 137 Y C 2.619 178.484 175.900 -0.059 0.000 1.130 137 Y CA 0.815 58.924 58.100 0.015 0.000 1.179 137 Y CB -0.737 37.805 38.460 0.137 0.000 0.998 137 Y HN 0.228 nan 8.280 nan 0.000 0.532 138 A N 0.519 123.385 122.820 0.077 0.000 1.902 138 A HA -0.239 4.095 4.320 0.023 0.000 0.217 138 A C 2.233 179.801 177.584 -0.027 0.000 1.181 138 A CA 1.882 53.935 52.037 0.027 0.000 0.623 138 A CB -0.722 18.285 19.000 0.012 0.000 0.818 138 A HN 0.433 nan 8.150 nan 0.000 0.443 139 R N -0.991 119.460 120.500 -0.082 0.000 2.081 139 R HA -0.214 4.139 4.340 0.023 0.000 0.235 139 R C 2.377 178.612 176.300 -0.108 0.000 1.131 139 R CA 1.929 57.974 56.100 -0.091 0.000 0.960 139 R CB -0.270 29.962 30.300 -0.113 0.000 0.856 139 R HN 0.524 nan 8.270 nan 0.000 0.436 140 Q N 0.253 119.932 119.800 -0.202 0.000 2.050 140 Q HA -0.116 4.238 4.340 0.023 0.000 0.202 140 Q C 2.018 177.999 176.000 -0.033 0.000 0.980 140 Q CA 2.113 57.821 55.803 -0.158 0.000 0.840 140 Q CB -0.271 28.324 28.738 -0.238 0.000 0.898 140 Q HN 0.233 nan 8.270 nan 0.000 0.424 141 V N 0.806 120.722 119.914 0.003 0.000 2.231 141 V HA -0.382 3.752 4.120 0.023 0.000 0.250 141 V C 2.277 178.369 176.094 -0.003 0.000 1.058 141 V CA 2.227 64.538 62.300 0.018 0.000 1.022 141 V CB -1.534 30.308 31.823 0.032 0.000 0.640 141 V HN 0.542 nan 8.190 nan 0.000 0.445 142 A N -0.525 122.287 122.820 -0.013 0.000 1.883 142 A HA -0.315 4.019 4.320 0.023 0.000 0.217 142 A C 2.297 179.864 177.584 -0.029 0.000 1.186 142 A CA 2.226 54.249 52.037 -0.025 0.000 0.624 142 A CB -0.630 18.358 19.000 -0.020 0.000 0.822 142 A HN 0.692 nan 8.150 nan 0.000 0.444 143 E N -0.577 119.632 120.200 0.016 0.000 2.058 143 E HA -0.233 4.131 4.350 0.023 0.000 0.194 143 E C 2.027 178.668 176.600 0.068 0.000 0.997 143 E CA 1.648 58.107 56.400 0.098 0.000 0.801 143 E CB -0.247 29.523 29.700 0.118 0.000 0.746 143 E HN 0.651 nan 8.360 nan 0.000 0.450 144 M N 0.529 120.148 119.600 0.032 0.000 2.202 144 M HA -0.139 4.355 4.480 0.023 0.000 0.262 144 M C 1.454 177.744 176.300 -0.017 0.000 1.063 144 M CA 1.028 56.339 55.300 0.020 0.000 1.097 144 M CB -0.069 32.542 32.600 0.019 0.000 1.382 144 M HN 0.058 nan 8.290 nan 0.000 0.413 145 N N -0.699 117.975 118.700 -0.043 0.000 2.461 145 N HA 0.007 4.761 4.740 0.023 0.000 0.188 145 N C 1.058 176.485 175.510 -0.138 0.000 1.134 145 N CA 0.921 53.927 53.050 -0.073 0.000 0.878 145 N CB 0.137 38.589 38.487 -0.060 0.000 0.972 145 N HN 0.335 nan 8.380 nan 0.000 0.456 146 T N -1.332 113.088 114.554 -0.223 0.000 3.058 146 T HA 0.178 4.542 4.350 0.023 0.000 0.247 146 T C -0.257 174.099 174.700 -0.575 0.000 0.987 146 T CA 0.305 62.113 62.100 -0.487 0.000 1.062 146 T CB 0.377 68.771 68.868 -0.790 0.000 1.048 146 T HN -0.037 nan 8.240 nan 0.000 0.468 147 Y N 3.106 123.394 120.300 -0.019 0.000 2.429 147 Y HA 0.526 5.090 4.550 0.023 0.000 0.342 147 Y C 0.325 176.212 175.900 -0.021 0.000 1.004 147 Y CA -2.634 55.453 58.100 -0.020 0.000 1.075 147 Y CB 0.717 39.166 38.460 -0.019 0.000 1.214 147 Y HN 0.140 nan 8.280 nan 0.000 0.455 148 N N 2.535 121.320 118.700 0.142 0.000 2.354 148 N HA 0.198 4.952 4.740 0.023 0.000 0.246 148 N C -2.344 173.201 175.510 0.057 0.000 1.285 148 N CA -1.688 51.401 53.050 0.065 0.000 0.925 148 N CB 0.272 38.783 38.487 0.040 0.000 1.174 148 N HN 0.189 nan 8.380 nan 0.000 0.478 149 P HA -0.224 nan 4.420 nan 0.000 0.216 149 P C 1.246 178.556 177.300 0.017 0.000 1.157 149 P CA 2.674 65.780 63.100 0.011 0.000 0.880 149 P CB -0.292 31.400 31.700 -0.014 0.000 0.791 150 T N -2.624 111.942 114.554 0.020 0.000 2.720 150 T HA -0.161 4.202 4.350 0.023 0.000 0.268 150 T C 1.779 176.490 174.700 0.019 0.000 1.037 150 T CA 1.284 63.399 62.100 0.025 0.000 1.144 150 T CB -1.181 67.703 68.868 0.026 0.000 0.864 150 T HN -0.133 nan 8.240 nan 0.000 0.444 151 I N 1.966 122.545 120.570 0.016 0.000 2.315 151 I HA -0.030 4.154 4.170 0.023 0.000 0.248 151 I C 2.817 178.899 176.117 -0.058 0.000 1.117 151 I CA 1.083 62.368 61.300 -0.024 0.000 1.404 151 I CB -1.124 36.875 38.000 -0.002 0.000 1.071 151 I HN 0.336 nan 8.210 nan 0.000 0.419 152 R N 0.584 121.079 120.500 -0.008 0.000 2.091 152 R HA -0.149 4.205 4.340 0.023 0.000 0.238 152 R C 2.330 178.595 176.300 -0.059 0.000 1.136 152 R CA 1.332 57.419 56.100 -0.021 0.000 0.959 152 R CB -0.416 29.899 30.300 0.026 0.000 0.856 152 R HN 0.322 nan 8.270 nan 0.000 0.437 153 I N 0.954 121.490 120.570 -0.057 0.000 2.179 153 I HA -0.300 3.883 4.170 0.023 0.000 0.242 153 I C 2.269 178.320 176.117 -0.109 0.000 1.088 153 I CA 1.392 62.613 61.300 -0.132 0.000 1.357 153 I CB -0.298 37.666 38.000 -0.061 0.000 1.051 153 I HN 0.118 nan 8.210 nan 0.000 0.409 154 L N 0.050 121.296 121.223 0.039 0.000 2.056 154 L HA -0.160 4.194 4.340 0.023 0.000 0.207 154 L C 2.728 179.662 176.870 0.107 0.000 1.078 154 L CA 1.315 56.242 54.840 0.144 0.000 0.749 154 L CB -0.598 41.508 42.059 0.079 0.000 0.901 154 L HN 0.156 nan 8.230 nan 0.000 0.433 155 R N -0.202 120.295 120.500 -0.005 0.000 2.120 155 R HA -0.170 4.184 4.340 0.023 0.000 0.234 155 R C 2.203 178.536 176.300 0.055 0.000 1.123 155 R CA 1.098 57.204 56.100 0.010 0.000 0.975 155 R CB -0.464 29.768 30.300 -0.114 0.000 0.866 155 R HN 0.187 nan 8.270 nan 0.000 0.446 156 L N 0.184 121.385 121.223 -0.036 0.000 2.017 156 L HA -0.097 4.256 4.340 0.023 0.000 0.208 156 L C 1.808 178.665 176.870 -0.021 0.000 1.073 156 L CA 1.697 56.486 54.840 -0.084 0.000 0.745 156 L CB -0.388 41.531 42.059 -0.232 0.000 0.894 156 L HN 0.051 nan 8.230 nan 0.000 0.432 157 F N -1.988 117.987 119.950 0.042 0.000 2.146 157 F HA -0.263 4.278 4.527 0.023 0.000 0.298 157 F C 2.412 178.223 175.800 0.018 0.000 1.096 157 F CA 1.388 59.404 58.000 0.027 0.000 1.275 157 F CB -0.500 38.523 39.000 0.037 0.000 1.008 157 F HN 0.182 nan 8.300 nan 0.000 0.480 158 Y N 1.432 121.819 120.300 0.146 0.000 2.145 158 Y HA -0.249 4.315 4.550 0.023 0.000 0.286 158 Y C 2.180 178.083 175.900 0.004 0.000 1.145 158 Y CA 1.844 59.966 58.100 0.036 0.000 1.148 158 Y CB -0.645 37.815 38.460 0.001 0.000 0.981 158 Y HN 0.086 nan 8.280 nan 0.000 0.507 159 E N 0.077 120.220 120.200 -0.095 0.000 2.077 159 E HA -0.208 4.155 4.350 0.023 0.000 0.193 159 E C 2.234 178.749 176.600 -0.141 0.000 0.989 159 E CA 1.613 57.922 56.400 -0.151 0.000 0.800 159 E CB -0.333 29.368 29.700 0.002 0.000 0.746 159 E HN 0.481 nan 8.360 nan 0.000 0.452 160 L N 0.226 121.417 121.223 -0.054 0.000 2.083 160 L HA -0.215 4.138 4.340 0.023 0.000 0.209 160 L C 2.656 179.482 176.870 -0.073 0.000 1.083 160 L CA 0.610 55.435 54.840 -0.025 0.000 0.752 160 L CB -0.339 41.749 42.059 0.048 0.000 0.899 160 L HN 0.369 nan 8.230 nan 0.000 0.433 161 C N -0.648 118.577 119.300 -0.125 0.000 2.462 161 C HA -0.151 4.323 4.460 0.023 0.000 0.278 161 C C 3.178 177.990 174.990 -0.298 0.000 1.253 161 C CA 1.439 60.338 59.018 -0.198 0.000 1.713 161 C CB -0.508 27.090 27.740 -0.237 0.000 2.049 161 C HN 0.520 nan 8.230 nan 0.000 0.477 162 S N 1.081 116.513 115.700 -0.448 0.000 2.400 162 S HA -0.166 4.318 4.470 0.023 0.000 0.232 162 S C 1.989 176.460 174.600 -0.215 0.000 1.025 162 S CA 1.862 59.822 58.200 -0.400 0.000 0.993 162 S CB -0.340 62.538 63.200 -0.537 0.000 0.808 162 S HN 0.917 nan 8.310 nan 0.000 0.478 163 S N 0.319 115.922 115.700 -0.163 0.000 2.404 163 S HA 0.135 4.619 4.470 0.023 0.000 0.223 163 S C 1.717 176.278 174.600 -0.064 0.000 1.040 163 S CA 0.705 58.848 58.200 -0.095 0.000 0.957 163 S CB -0.409 62.757 63.200 -0.057 0.000 0.826 163 S HN 0.599 nan 8.310 nan 0.000 0.491 164 Q N 0.780 120.548 119.800 -0.054 0.000 2.127 164 Q HA 0.545 4.899 4.340 0.023 0.000 0.222 164 Q C 0.681 176.679 176.000 -0.003 0.000 0.794 164 Q CA 0.110 55.899 55.803 -0.023 0.000 1.010 164 Q CB -0.044 28.685 28.738 -0.015 0.000 1.170 164 Q HN 0.721 nan 8.270 nan 0.000 0.479 165 G N 1.257 110.055 108.800 -0.003 0.000 2.370 165 G HA2 0.480 4.454 3.960 0.023 0.000 0.272 165 G HA3 0.480 4.454 3.960 0.023 0.000 0.272 165 G C -0.326 174.667 174.900 0.155 0.000 1.208 165 G CA -0.339 44.802 45.100 0.068 0.000 0.856 165 G HN 0.306 nan 8.290 nan 0.000 0.500 166 K N 2.179 122.652 120.400 0.122 0.000 2.265 166 K HA 0.246 4.580 4.320 0.023 0.000 0.267 166 K C 0.155 176.761 176.600 0.010 0.000 0.994 166 K CA -0.743 55.585 56.287 0.068 0.000 0.860 166 K CB 2.256 34.766 32.500 0.017 0.000 1.099 166 K HN 0.495 nan 8.250 nan 0.000 0.448 167 R N 2.338 122.799 120.500 -0.066 0.000 2.446 167 R HA 0.061 4.414 4.340 0.023 0.000 0.314 167 R C -0.862 175.311 176.300 -0.211 0.000 1.003 167 R CA 0.087 55.993 56.100 -0.323 0.000 1.018 167 R CB 0.243 30.360 30.300 -0.305 0.000 0.945 167 R HN 0.332 nan 8.270 nan 0.000 0.419 168 V N 6.113 125.886 119.914 -0.234 0.000 2.385 168 V HA 0.382 4.516 4.120 0.023 0.000 0.277 168 V C 0.963 176.980 176.094 -0.127 0.000 1.012 168 V CA 0.058 62.279 62.300 -0.133 0.000 0.832 168 V CB 0.591 32.362 31.823 -0.085 0.000 1.028 168 V HN 1.161 nan 8.190 nan 0.000 0.436 169 G N 4.580 113.314 108.800 -0.111 0.000 2.583 169 G HA2 -0.267 3.707 3.960 0.023 0.000 0.292 169 G HA3 -0.267 3.707 3.960 0.023 0.000 0.292 169 G C 0.217 175.043 174.900 -0.124 0.000 1.203 169 G CA 0.573 45.620 45.100 -0.088 0.000 0.987 169 G HN 0.627 nan 8.290 nan 0.000 0.554 170 D N 2.128 122.485 120.400 -0.071 0.000 2.413 170 D HA 0.347 5.001 4.640 0.023 0.000 0.237 170 D C 1.205 177.481 176.300 -0.041 0.000 1.171 170 D CA 1.302 55.270 54.000 -0.053 0.000 0.839 170 D CB -0.157 40.645 40.800 0.004 0.000 0.950 170 D HN 0.837 nan 8.370 nan 0.000 0.499 171 T N -2.737 111.735 114.554 -0.137 0.000 2.864 171 T HA 0.545 4.909 4.350 0.023 0.000 0.299 171 T C -1.173 173.350 174.700 -0.294 0.000 1.166 171 T CA -0.798 61.249 62.100 -0.088 0.000 1.007 171 T CB 1.715 70.568 68.868 -0.025 0.000 1.219 171 T HN -0.139 nan 8.240 nan 0.000 0.506 172 Y N 0.214 120.473 120.300 -0.069 0.000 2.393 172 Y HA 0.571 5.135 4.550 0.023 0.000 0.341 172 Y C 0.350 176.188 175.900 -0.103 0.000 0.988 172 Y CA -0.905 57.154 58.100 -0.069 0.000 1.078 172 Y CB 2.004 40.430 38.460 -0.057 0.000 1.203 172 Y HN 0.653 nan 8.280 nan 0.000 0.453 173 E N 4.070 124.296 120.200 0.044 0.000 2.145 173 E HA 0.462 4.826 4.350 0.023 0.000 0.270 173 E C -1.097 175.512 176.600 0.015 0.000 0.906 173 E CA -0.525 55.871 56.400 -0.008 0.000 0.761 173 E CB 1.882 31.564 29.700 -0.031 0.000 1.116 173 E HN 0.509 nan 8.360 nan 0.000 0.408 174 I N 2.401 122.971 120.570 0.000 0.000 2.315 174 I HA 0.139 4.323 4.170 0.023 0.000 0.291 174 I C 0.116 176.234 176.117 0.002 0.000 1.006 174 I CA -0.260 61.045 61.300 0.009 0.000 1.265 174 I CB 1.312 39.324 38.000 0.021 0.000 1.387 174 I HN 0.315 nan 8.210 nan 0.000 0.475 175 T N 9.175 123.729 114.554 0.001 0.000 2.832 175 T HA 0.638 5.001 4.350 0.023 0.000 0.313 175 T C -0.306 174.392 174.700 -0.004 0.000 1.035 175 T CA -0.388 61.710 62.100 -0.004 0.000 0.950 175 T CB -0.032 68.832 68.868 -0.007 0.000 0.984 175 T HN 0.633 nan 8.240 nan 0.000 0.486 176 M N 2.551 122.151 119.600 -0.001 0.000 2.484 176 M HA 0.518 5.012 4.480 0.023 0.000 0.292 176 M C -3.100 173.201 176.300 0.001 0.000 1.123 176 M CA -1.749 53.549 55.300 -0.004 0.000 0.910 176 M CB 1.434 34.034 32.600 0.000 0.000 1.782 176 M HN 0.081 nan 8.290 nan 0.000 0.512 177 P HA 0.471 nan 4.420 nan 0.000 0.276 177 P C -1.599 175.702 177.300 0.001 0.000 1.235 177 P CA -0.162 62.933 63.100 -0.008 0.000 0.772 177 P CB 1.234 32.916 31.700 -0.029 0.000 0.871 178 L N 2.714 123.953 121.223 0.028 0.000 2.595 178 L HA 0.228 4.582 4.340 0.023 0.000 0.259 178 L C 0.080 176.990 176.870 0.067 0.000 1.033 178 L CA -0.099 54.770 54.840 0.047 0.000 0.901 178 L CB 0.909 43.019 42.059 0.085 0.000 1.151 178 L HN 0.502 nan 8.230 nan 0.000 0.453 179 S N 1.823 117.551 115.700 0.047 0.000 2.593 179 S HA 0.228 4.712 4.470 0.023 0.000 0.269 179 S C 0.901 175.555 174.600 0.090 0.000 1.334 179 S CA -0.311 57.925 58.200 0.061 0.000 1.015 179 S CB 0.956 64.178 63.200 0.037 0.000 0.912 179 S HN 0.706 nan 8.310 nan 0.000 0.541 180 Q N 0.879 120.748 119.800 0.116 0.000 2.096 180 Q HA -0.224 4.130 4.340 0.023 0.000 0.204 180 Q C 2.117 178.203 176.000 0.143 0.000 0.982 180 Q CA 1.902 57.800 55.803 0.158 0.000 0.850 180 Q CB -0.384 28.492 28.738 0.230 0.000 0.901 180 Q HN 0.884 nan 8.270 nan 0.000 0.422 181 K N 0.623 121.081 120.400 0.096 0.000 2.044 181 K HA -0.172 4.162 4.320 0.023 0.000 0.210 181 K C 2.167 178.818 176.600 0.085 0.000 1.049 181 K CA 1.826 58.155 56.287 0.070 0.000 0.927 181 K CB -0.012 32.506 32.500 0.031 0.000 0.713 181 K HN -0.007 nan 8.250 nan 0.000 0.443 182 S N 0.551 116.296 115.700 0.075 0.000 2.387 182 S HA -0.035 4.448 4.470 0.023 0.000 0.226 182 S C 1.869 176.511 174.600 0.070 0.000 1.026 182 S CA 1.220 59.466 58.200 0.077 0.000 0.972 182 S CB -0.233 62.995 63.200 0.046 0.000 0.814 182 S HN 0.273 nan 8.310 nan 0.000 0.477 183 I N 1.669 122.270 120.570 0.052 0.000 2.163 183 I HA -0.175 4.009 4.170 0.023 0.000 0.243 183 I C 2.700 178.841 176.117 0.040 0.000 1.085 183 I CA 1.269 62.574 61.300 0.007 0.000 1.347 183 I CB -0.884 37.101 38.000 -0.026 0.000 1.044 183 I HN 0.371 nan 8.210 nan 0.000 0.408 184 G N 0.187 109.039 108.800 0.086 0.000 2.421 184 G HA2 -0.228 3.746 3.960 0.023 0.000 0.216 184 G HA3 -0.228 3.746 3.960 0.023 0.000 0.216 184 G C 1.483 176.451 174.900 0.115 0.000 1.171 184 G CA 0.644 45.812 45.100 0.113 0.000 0.775 184 G HN 0.393 nan 8.290 nan 0.000 0.543 185 E N 0.113 120.382 120.200 0.115 0.000 2.021 185 E HA -0.168 4.196 4.350 0.023 0.000 0.200 185 E C 2.534 179.217 176.600 0.138 0.000 1.015 185 E CA 1.216 57.691 56.400 0.126 0.000 0.824 185 E CB -0.252 29.528 29.700 0.134 0.000 0.762 185 E HN 0.488 nan 8.360 nan 0.000 0.454 186 I N 0.996 121.643 120.570 0.129 0.000 2.091 186 I HA -0.317 3.867 4.170 0.023 0.000 0.239 186 I C 2.831 179.031 176.117 0.138 0.000 1.061 186 I CA 1.886 63.277 61.300 0.151 0.000 1.317 186 I CB -0.675 37.388 38.000 0.105 0.000 1.031 186 I HN 0.286 nan 8.210 nan 0.000 0.401 187 T N -1.454 113.148 114.554 0.080 0.000 3.055 187 T HA 0.134 4.498 4.350 0.023 0.000 0.265 187 T C 1.502 176.244 174.700 0.071 0.000 1.111 187 T CA 0.443 62.577 62.100 0.055 0.000 1.118 187 T CB -0.318 68.555 68.868 0.008 0.000 0.909 187 T HN 0.615 nan 8.240 nan 0.000 0.501 188 G N 0.877 109.735 108.800 0.096 0.000 2.333 188 G HA2 -0.128 3.846 3.960 0.023 0.000 0.296 188 G HA3 -0.128 3.846 3.960 0.023 0.000 0.296 188 G C -0.180 174.757 174.900 0.062 0.000 1.059 188 G CA 0.074 45.232 45.100 0.096 0.000 1.050 188 G HN 0.757 nan 8.290 nan 0.000 0.508 189 V N 1.349 121.310 119.914 0.079 0.000 2.555 189 V HA 0.486 4.620 4.120 0.023 0.000 0.302 189 V C 0.570 176.775 176.094 0.185 0.000 1.038 189 V CA -1.514 60.822 62.300 0.061 0.000 0.887 189 V CB 1.648 33.495 31.823 0.039 0.000 0.991 189 V HN 0.438 nan 8.190 nan 0.000 0.434 190 H N 2.247 121.354 119.070 0.062 0.000 2.852 190 H HA 0.062 4.631 4.556 0.023 0.000 0.362 190 H C 1.076 176.460 175.328 0.093 0.000 1.122 190 H CA 0.554 56.650 56.048 0.080 0.000 1.419 190 H CB 0.387 30.186 29.762 0.061 0.000 1.401 190 H HN 0.836 nan 8.280 nan 0.000 0.609 191 H N 2.072 121.224 119.070 0.137 0.000 2.352 191 H HA -0.129 4.440 4.556 0.023 0.000 0.299 191 H C 2.038 177.416 175.328 0.083 0.000 1.097 191 H CA 1.877 57.977 56.048 0.086 0.000 1.311 191 H CB -0.172 29.619 29.762 0.047 0.000 1.377 191 H HN 0.358 nan 8.280 nan 0.000 0.504 192 V N -0.150 119.711 119.914 -0.087 0.000 2.332 192 V HA -0.283 3.851 4.120 0.023 0.000 0.248 192 V C 2.052 178.095 176.094 -0.084 0.000 1.055 192 V CA 2.739 64.966 62.300 -0.121 0.000 1.038 192 V CB -0.756 31.069 31.823 0.004 0.000 0.651 192 V HN 0.686 nan 8.190 nan 0.000 0.450 193 T N -0.454 114.098 114.554 -0.003 0.000 2.857 193 T HA -0.112 4.252 4.350 0.023 0.000 0.266 193 T C 1.865 176.567 174.700 0.003 0.000 1.048 193 T CA 1.538 63.645 62.100 0.011 0.000 1.139 193 T CB -0.160 68.729 68.868 0.034 0.000 0.874 193 T HN 0.366 nan 8.240 nan 0.000 0.455 194 V N 1.690 121.605 119.914 0.002 0.000 2.287 194 V HA -0.197 3.937 4.120 0.023 0.000 0.248 194 V C 2.716 178.813 176.094 0.005 0.000 1.053 194 V CA 1.916 64.232 62.300 0.027 0.000 1.027 194 V CB -0.823 31.044 31.823 0.073 0.000 0.646 194 V HN 0.443 nan 8.190 nan 0.000 0.447 195 S N -0.770 114.861 115.700 -0.115 0.000 2.356 195 S HA -0.240 4.244 4.470 0.023 0.000 0.223 195 S C 2.104 176.690 174.600 -0.023 0.000 1.032 195 S CA 1.844 59.987 58.200 -0.096 0.000 1.005 195 S CB -0.384 62.684 63.200 -0.220 0.000 0.867 195 S HN 0.533 nan 8.310 nan 0.000 0.449 196 R N 0.784 121.269 120.500 -0.026 0.000 2.073 196 R HA -0.077 4.277 4.340 0.023 0.000 0.234 196 R C 2.109 178.427 176.300 0.031 0.000 1.134 196 R CA 1.405 57.507 56.100 0.004 0.000 0.952 196 R CB -0.418 29.885 30.300 0.004 0.000 0.850 196 R HN 0.258 nan 8.270 nan 0.000 0.433 197 V N 1.073 121.017 119.914 0.049 0.000 2.295 197 V HA -0.238 3.896 4.120 0.023 0.000 0.246 197 V C 2.214 178.371 176.094 0.105 0.000 1.049 197 V CA 1.419 63.769 62.300 0.083 0.000 1.024 197 V CB -0.413 31.475 31.823 0.109 0.000 0.648 197 V HN 0.246 nan 8.190 nan 0.000 0.447 198 L N 0.495 121.792 121.223 0.122 0.000 2.083 198 L HA -0.103 4.251 4.340 0.023 0.000 0.209 198 L C 2.595 179.498 176.870 0.055 0.000 1.083 198 L CA 2.217 57.121 54.840 0.107 0.000 0.752 198 L CB -1.286 40.853 42.059 0.134 0.000 0.899 198 L HN 0.293 nan 8.230 nan 0.000 0.433 199 A N -1.741 121.107 122.820 0.046 0.000 1.930 199 A HA -0.217 4.117 4.320 0.023 0.000 0.217 199 A C 2.601 180.204 177.584 0.032 0.000 1.175 199 A CA 1.859 53.916 52.037 0.033 0.000 0.627 199 A CB -0.861 18.154 19.000 0.025 0.000 0.815 199 A HN 0.392 nan 8.150 nan 0.000 0.443 200 S N -0.478 115.243 115.700 0.036 0.000 2.368 200 S HA -0.090 4.394 4.470 0.023 0.000 0.225 200 S C 1.917 176.539 174.600 0.036 0.000 1.030 200 S CA 1.411 59.632 58.200 0.034 0.000 0.999 200 S CB -0.473 62.750 63.200 0.038 0.000 0.844 200 S HN 0.495 nan 8.310 nan 0.000 0.459 201 L N 0.943 122.189 121.223 0.037 0.000 2.093 201 L HA -0.047 4.307 4.340 0.023 0.000 0.208 201 L C 2.667 179.557 176.870 0.034 0.000 1.085 201 L CA 1.553 56.409 54.840 0.027 0.000 0.755 201 L CB -0.411 41.641 42.059 -0.012 0.000 0.904 201 L HN 0.363 nan 8.230 nan 0.000 0.435 202 K N 0.567 120.987 120.400 0.033 0.000 2.062 202 K HA -0.193 4.141 4.320 0.023 0.000 0.205 202 K C 2.348 178.967 176.600 0.033 0.000 1.051 202 K CA 0.955 57.272 56.287 0.049 0.000 0.941 202 K CB -0.039 32.488 32.500 0.044 0.000 0.719 202 K HN 0.058 nan 8.250 nan 0.000 0.440 203 R N 0.974 121.488 120.500 0.024 0.000 2.105 203 R HA -0.143 4.210 4.340 0.023 0.000 0.239 203 R C 0.954 177.260 176.300 0.011 0.000 1.135 203 R CA 1.950 58.058 56.100 0.014 0.000 0.967 203 R CB -0.010 30.299 30.300 0.016 0.000 0.861 203 R HN 0.349 nan 8.270 nan 0.000 0.442 204 E N 0.099 120.312 120.200 0.022 0.000 2.479 204 E HA 0.034 4.398 4.350 0.023 0.000 0.193 204 E C -0.376 176.238 176.600 0.024 0.000 1.049 204 E CA -0.137 56.278 56.400 0.023 0.000 0.870 204 E CB 0.272 29.993 29.700 0.035 0.000 0.944 204 E HN 0.349 nan 8.360 nan 0.000 0.492 205 N N 0.261 118.974 118.700 0.021 0.000 2.754 205 N HA -0.214 4.540 4.740 0.023 0.000 0.248 205 N C 0.441 176.033 175.510 0.136 0.000 1.093 205 N CA 0.702 53.757 53.050 0.008 0.000 0.699 205 N CB -1.530 36.907 38.487 -0.082 0.000 1.016 205 N HN 0.334 nan 8.380 nan 0.000 0.552 206 I N -0.530 120.133 120.570 0.155 0.000 2.729 206 I HA 0.139 4.323 4.170 0.023 0.000 0.256 206 I C 0.969 177.172 176.117 0.145 0.000 1.115 206 I CA 0.619 62.006 61.300 0.144 0.000 1.446 206 I CB 0.338 38.382 38.000 0.072 0.000 1.176 206 I HN 0.155 nan 8.210 nan 0.000 0.446 207 L N 0.069 121.339 121.223 0.079 0.000 2.526 207 L HA 0.443 4.796 4.340 0.023 0.000 0.263 207 L C -2.127 174.695 176.870 -0.081 0.000 0.943 207 L CA -0.610 54.155 54.840 -0.125 0.000 0.859 207 L CB 2.231 44.116 42.059 -0.289 0.000 1.313 207 L HN -0.152 nan 8.230 nan 0.000 0.406 208 D N 4.548 124.868 120.400 -0.133 0.000 2.453 208 D HA 0.304 4.958 4.640 0.023 0.000 0.238 208 D C -0.906 175.330 176.300 -0.107 0.000 1.088 208 D CA -0.232 53.745 54.000 -0.039 0.000 0.854 208 D CB 1.478 42.347 40.800 0.116 0.000 1.076 208 D HN 0.336 nan 8.370 nan 0.000 0.533 215 I N 6.174 126.605 120.570 -0.231 0.000 2.321 215 I HA 0.374 4.558 4.170 0.023 0.000 0.291 215 I C -0.302 175.499 176.117 -0.526 0.000 0.998 215 I CA -0.990 60.083 61.300 -0.377 0.000 1.227 215 I CB 1.688 39.374 38.000 -0.523 0.000 1.368 215 I HN 0.168 nan 8.210 nan 0.000 0.466 216 V N 7.637 127.357 119.914 -0.323 0.000 2.334 216 V HA 0.109 4.243 4.120 0.023 0.000 0.267 216 V C 0.299 176.306 176.094 -0.144 0.000 1.040 216 V CA -0.057 62.125 62.300 -0.198 0.000 0.866 216 V CB 0.465 32.274 31.823 -0.025 0.000 1.019 216 V HN 0.634 nan 8.190 nan 0.000 0.468 217 Y N 2.342 122.669 120.300 0.044 0.000 2.365 217 Y HA 0.120 4.684 4.550 0.023 0.000 0.293 217 Y C 1.522 177.462 175.900 0.065 0.000 1.119 217 Y CA 0.510 58.635 58.100 0.042 0.000 1.203 217 Y CB 0.417 38.885 38.460 0.013 0.000 1.026 217 Y HN 0.582 nan 8.280 nan 0.000 0.549 218 N N 0.707 119.534 118.700 0.211 0.000 2.690 218 N HA 0.069 4.822 4.740 0.023 0.000 0.255 218 N C 0.405 175.995 175.510 0.134 0.000 1.195 218 N CA -0.058 53.087 53.050 0.158 0.000 0.790 218 N CB 0.719 39.279 38.487 0.121 0.000 1.216 218 N HN 0.179 nan 8.380 nan 0.000 0.528 219 L N 2.155 123.473 121.223 0.158 0.000 2.131 219 L HA 0.042 4.396 4.340 0.023 0.000 0.210 219 L C 1.570 178.507 176.870 0.113 0.000 1.092 219 L CA 2.100 57.002 54.840 0.104 0.000 0.759 219 L CB -0.718 41.333 42.059 -0.014 0.000 0.903 219 L HN 0.580 nan 8.230 nan 0.000 0.435 220 G N -0.668 108.194 108.800 0.104 0.000 2.418 220 G HA2 -0.250 3.724 3.960 0.023 0.000 0.217 220 G HA3 -0.250 3.724 3.960 0.023 0.000 0.217 220 G C 1.444 176.384 174.900 0.067 0.000 1.158 220 G CA 0.249 45.393 45.100 0.073 0.000 0.771 220 G HN 0.325 nan 8.290 nan 0.000 0.545 221 E N -0.004 120.241 120.200 0.074 0.000 2.072 221 E HA -0.052 4.312 4.350 0.023 0.000 0.190 221 E C 2.525 179.192 176.600 0.111 0.000 0.982 221 E CA 0.463 56.922 56.400 0.098 0.000 0.803 221 E CB -0.417 29.331 29.700 0.080 0.000 0.755 221 E HN 0.346 nan 8.360 nan 0.000 0.453 222 L N 1.957 123.233 121.223 0.087 0.000 2.013 222 L HA -0.218 4.136 4.340 0.023 0.000 0.212 222 L C 2.323 179.197 176.870 0.006 0.000 1.073 222 L CA 2.103 56.989 54.840 0.077 0.000 0.753 222 L CB -0.493 41.633 42.059 0.111 0.000 0.890 222 L HN -0.018 nan 8.230 nan 0.000 0.432 223 K N -1.579 118.784 120.400 -0.061 0.000 2.026 223 K HA -0.280 4.053 4.320 0.023 0.000 0.208 223 K C 2.395 178.867 176.600 -0.214 0.000 1.048 223 K CA 1.653 57.721 56.287 -0.366 0.000 0.929 223 K CB -0.515 31.745 32.500 -0.400 0.000 0.713 223 K HN 0.664 nan 8.250 nan 0.000 0.439 224 H N 0.953 119.938 119.070 -0.141 0.000 2.290 224 H HA -0.151 4.419 4.556 0.023 0.000 0.298 224 H C 2.109 177.392 175.328 -0.075 0.000 1.087 224 H CA 2.132 58.125 56.048 -0.091 0.000 1.291 224 H CB -0.182 29.553 29.762 -0.046 0.000 1.369 224 H HN 0.212 nan 8.280 nan 0.000 0.492 225 L N 0.873 122.027 121.223 -0.114 0.000 2.042 225 L HA -0.191 4.162 4.340 0.023 0.000 0.210 225 L C 3.003 179.778 176.870 -0.159 0.000 1.076 225 L CA 1.616 56.369 54.840 -0.145 0.000 0.749 225 L CB -0.648 41.409 42.059 -0.003 0.000 0.893 225 L HN 0.388 nan 8.230 nan 0.000 0.432 226 S N -1.290 114.323 115.700 -0.145 0.000 2.500 226 S HA -0.087 4.397 4.470 0.023 0.000 0.239 226 S C 0.728 175.191 174.600 -0.228 0.000 0.989 226 S CA 0.449 58.546 58.200 -0.172 0.000 0.951 226 S CB -0.251 62.840 63.200 -0.182 0.000 0.759 226 S HN 0.481 nan 8.310 nan 0.000 0.523 227 E N 0.000 120.062 120.200 -0.230 0.000 2.725 227 E HA 0.000 4.364 4.350 0.023 0.000 0.291 227 E CA 0.000 56.287 56.400 -0.189 0.000 0.976 227 E CB 0.000 29.598 29.700 -0.170 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440