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 3e5x_1_B 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 ACLKRENILD DATA SEQUENCE KKKNKIIVYN 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 0.000 176.456 176.300 0.259 0.000 2.045 9 D CA 0.000 54.141 54.000 0.234 0.000 0.868 9 D CB 0.000 40.883 40.800 0.139 0.000 0.688 10 F N 2.071 122.158 119.950 0.227 0.000 2.411 10 F HA 0.378 4.896 4.527 -0.015 0.000 0.350 10 F C 0.415 176.339 175.800 0.207 0.000 1.114 10 F CA -0.512 57.578 58.000 0.151 0.000 1.135 10 F CB 0.877 39.947 39.000 0.117 0.000 1.120 10 F HN -0.071 nan 8.300 nan 0.000 0.495 11 C N 5.812 124.731 119.300 -0.635 0.000 2.469 11 C HA 0.480 4.932 4.460 -0.014 0.000 0.298 11 C C 1.002 175.670 174.990 -0.537 0.000 1.436 11 C CA -0.500 58.276 59.018 -0.403 0.000 1.783 11 C CB -1.400 26.161 27.740 -0.299 0.000 2.726 11 C HN 1.000 nan 8.230 nan 0.000 0.541 12 G N 0.648 108.860 108.800 -0.980 0.000 2.425 12 G HA2 0.683 4.635 3.960 -0.014 0.000 0.302 12 G HA3 0.683 4.635 3.960 -0.014 0.000 0.302 12 G C -0.741 174.190 174.900 0.052 0.000 1.159 12 G CA 0.016 44.878 45.100 -0.397 0.000 0.865 12 G HN 0.674 nan 8.290 nan 0.000 0.515 13 A N 1.072 123.998 122.820 0.177 0.000 2.517 13 A HA 0.622 4.934 4.320 -0.014 0.000 0.297 13 A C 0.317 178.068 177.584 0.279 0.000 1.050 13 A CA -0.602 51.576 52.037 0.236 0.000 0.694 13 A CB 1.035 20.244 19.000 0.348 0.000 1.277 13 A HN 0.542 nan 8.150 nan 0.000 0.400 14 I N 1.343 122.015 120.570 0.170 0.000 2.927 14 I HA 0.150 4.311 4.170 -0.014 0.000 0.268 14 I C 0.398 176.616 176.117 0.168 0.000 1.153 14 I CA 0.934 62.334 61.300 0.165 0.000 1.459 14 I CB 0.128 38.172 38.000 0.075 0.000 1.149 14 I HN 0.706 nan 8.210 nan 0.000 0.443 15 I N -2.063 118.492 120.570 -0.024 0.000 2.689 15 I HA 0.442 4.604 4.170 -0.014 0.000 0.299 15 I C -2.666 173.121 176.117 -0.551 0.000 1.059 15 I CA -2.346 58.863 61.300 -0.151 0.000 1.055 15 I CB 1.874 39.809 38.000 -0.108 0.000 1.243 15 I HN -0.235 nan 8.210 nan 0.000 0.425 16 P HA 0.242 nan 4.420 nan 0.000 0.231 16 P C -1.318 175.568 177.300 -0.691 0.000 1.811 16 P CA 0.526 62.998 63.100 -1.047 0.000 1.051 16 P CB -0.144 31.269 31.700 -0.479 0.000 1.951 17 D N 1.840 121.749 120.400 -0.819 0.000 2.977 17 D HA 0.143 4.774 4.640 -0.014 0.000 0.220 17 D C -0.173 175.851 176.300 -0.459 0.000 1.267 17 D CA -0.229 53.527 54.000 -0.407 0.000 0.884 17 D CB 0.731 41.413 40.800 -0.197 0.000 1.667 17 D HN -0.098 nan 8.370 nan 0.000 0.536 18 N N 2.460 120.977 118.700 -0.305 0.000 2.705 18 N HA -0.221 4.510 4.740 -0.014 0.000 0.255 18 N C -0.687 174.733 175.510 -0.149 0.000 1.008 18 N CA 0.550 53.487 53.050 -0.189 0.000 0.742 18 N CB -1.278 37.134 38.487 -0.125 0.000 0.906 18 N HN 0.291 nan 8.380 nan 0.000 0.541 19 F N 0.410 120.249 119.950 -0.184 0.000 2.602 19 F HA 0.048 4.569 4.527 -0.011 0.000 0.385 19 F C 1.530 177.319 175.800 -0.019 0.000 1.063 19 F CA -0.468 57.443 58.000 -0.148 0.000 1.233 19 F CB -0.184 38.653 39.000 -0.271 0.000 1.067 19 F HN 0.213 nan 8.300 nan 0.000 0.564 20 F N 4.202 124.228 119.950 0.126 0.000 2.144 20 F HA -0.225 4.295 4.527 -0.010 0.000 0.127 20 F C -1.992 173.841 175.800 0.054 0.000 1.022 20 F CA -1.182 56.856 58.000 0.063 0.000 0.714 20 F CB -0.912 38.104 39.000 0.028 0.000 0.639 20 F HN 0.217 nan 8.300 nan 0.000 0.784 21 P HA 0.270 nan 4.420 nan 0.000 0.272 21 P C -0.220 177.073 177.300 -0.011 0.000 1.223 21 P CA 0.081 63.163 63.100 -0.029 0.000 0.784 21 P CB 0.732 32.399 31.700 -0.055 0.000 0.923 22 I N 1.157 121.825 120.570 0.162 0.000 2.782 22 I HA 0.153 4.314 4.170 -0.014 0.000 0.279 22 I C 1.467 177.709 176.117 0.208 0.000 1.247 22 I CA -0.248 61.152 61.300 0.167 0.000 1.062 22 I CB 0.739 38.830 38.000 0.152 0.000 1.421 22 I HN 0.353 nan 8.210 nan 0.000 0.558 23 E N 4.068 124.366 120.200 0.164 0.000 2.171 23 E HA -0.210 4.131 4.350 -0.014 0.000 0.197 23 E C 1.389 178.075 176.600 0.142 0.000 0.997 23 E CA 1.547 58.062 56.400 0.192 0.000 0.810 23 E CB 0.310 30.073 29.700 0.104 0.000 0.738 23 E HN 0.543 nan 8.360 nan 0.000 0.467 24 K N -0.017 120.436 120.400 0.088 0.000 2.365 24 K HA -0.064 4.247 4.320 -0.014 0.000 0.199 24 K C 1.886 178.528 176.600 0.069 0.000 1.045 24 K CA 0.021 56.355 56.287 0.079 0.000 0.962 24 K CB 0.054 32.624 32.500 0.116 0.000 0.759 24 K HN 0.089 nan 8.250 nan 0.000 0.469 25 L N 1.386 122.551 121.223 -0.096 0.000 2.261 25 L HA -0.145 4.186 4.340 -0.014 0.000 0.216 25 L C 1.871 178.597 176.870 -0.240 0.000 1.114 25 L CA 1.436 56.089 54.840 -0.311 0.000 0.777 25 L CB -0.691 40.723 42.059 -1.075 0.000 0.910 25 L HN 0.122 nan 8.230 nan 0.000 0.440 26 R N -0.451 120.003 120.500 -0.078 0.000 2.170 26 R HA -0.165 4.166 4.340 -0.014 0.000 0.242 26 R C 1.373 177.650 176.300 -0.037 0.000 1.145 26 R CA 1.171 57.340 56.100 0.114 0.000 0.984 26 R CB -0.280 30.121 30.300 0.169 0.000 0.869 26 R HN 0.467 nan 8.270 nan 0.000 0.455 27 N N -0.389 118.170 118.700 -0.235 0.000 2.521 27 N HA -0.078 4.654 4.740 -0.014 0.000 0.188 27 N C 0.144 175.142 175.510 -0.853 0.000 1.146 27 N CA 0.953 53.672 53.050 -0.552 0.000 0.893 27 N CB 0.276 38.325 38.487 -0.730 0.000 0.975 27 N HN 0.392 nan 8.380 nan 0.000 0.451 28 Y N -1.390 118.940 120.300 0.051 0.000 2.626 28 Y HA 0.109 4.651 4.550 -0.014 0.000 0.248 28 Y C 1.798 177.838 175.900 0.234 0.000 1.147 28 Y CA -0.209 57.949 58.100 0.097 0.000 1.219 28 Y CB 0.137 38.599 38.460 0.003 0.000 1.279 28 Y HN 0.012 nan 8.280 nan 0.000 0.541 29 T N -2.033 112.666 114.554 0.242 0.000 3.007 29 T HA -0.190 4.151 4.350 -0.014 0.000 0.270 29 T C 1.601 176.333 174.700 0.053 0.000 1.107 29 T CA 1.096 63.303 62.100 0.178 0.000 1.118 29 T CB -0.045 68.922 68.868 0.166 0.000 0.889 29 T HN 0.421 nan 8.240 nan 0.000 0.506 30 Q N 0.816 120.658 119.800 0.070 0.000 2.378 30 Q HA 0.120 4.452 4.340 -0.014 0.000 0.205 30 Q C 1.957 177.985 176.000 0.047 0.000 0.954 30 Q CA 0.616 56.440 55.803 0.036 0.000 0.901 30 Q CB -0.628 28.127 28.738 0.028 0.000 0.981 30 Q HN 0.526 nan 8.270 nan 0.000 0.483 31 M N 0.857 120.526 119.600 0.115 0.000 2.492 31 M HA 0.098 4.570 4.480 -0.014 0.000 0.262 31 M C 1.102 177.445 176.300 0.070 0.000 1.090 31 M CA 0.941 56.321 55.300 0.134 0.000 1.110 31 M CB 0.193 32.930 32.600 0.228 0.000 1.407 31 M HN 0.246 nan 8.290 nan 0.000 0.470 32 G N 0.090 108.816 108.800 -0.125 0.000 2.828 32 G HA2 0.727 4.679 3.960 -0.014 0.000 0.244 32 G HA3 0.727 4.679 3.960 -0.014 0.000 0.244 32 G C -1.047 173.733 174.900 -0.201 0.000 1.365 32 G CA -0.768 44.111 45.100 -0.370 0.000 1.041 32 G HN 0.122 nan 8.290 nan 0.000 0.560 33 L N 0.942 122.060 121.223 -0.174 0.000 2.325 33 L HA 0.386 4.718 4.340 -0.014 0.000 0.281 33 L C -0.560 176.282 176.870 -0.046 0.000 1.004 33 L CA -0.915 53.871 54.840 -0.091 0.000 0.823 33 L CB 1.871 43.877 42.059 -0.087 0.000 1.236 33 L HN 0.202 nan 8.230 nan 0.000 0.415 34 I N 3.737 124.279 120.570 -0.046 0.000 2.452 34 I HA 0.229 4.391 4.170 -0.014 0.000 0.287 34 I C 0.324 176.407 176.117 -0.056 0.000 1.079 34 I CA 0.303 61.600 61.300 -0.004 0.000 1.387 34 I CB 0.394 38.388 38.000 -0.010 0.000 1.404 34 I HN 0.633 nan 8.210 nan 0.000 0.522 35 R N 4.309 124.812 120.500 0.004 0.000 2.575 35 R HA 0.446 4.777 4.340 -0.014 0.000 0.293 35 R C -1.224 174.981 176.300 -0.159 0.000 0.983 35 R CA -0.853 55.143 56.100 -0.174 0.000 0.887 35 R CB 2.320 32.434 30.300 -0.311 0.000 1.184 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 D N 1.672 121.830 120.400 -0.404 0.000 2.228 36 D HA 0.454 5.086 4.640 -0.014 0.000 0.247 36 D C -0.878 175.014 176.300 -0.680 0.000 0.995 36 D CA -0.027 53.801 54.000 -0.287 0.000 0.903 36 D CB 1.330 42.032 40.800 -0.163 0.000 1.205 36 D HN 0.205 nan 8.370 nan 0.000 0.459 37 F N 0.427 120.394 119.950 0.027 0.000 2.585 37 F HA 0.504 5.022 4.527 -0.014 0.000 0.319 37 F C 0.403 176.212 175.800 0.015 0.000 1.165 37 F CA -1.119 56.897 58.000 0.027 0.000 0.949 37 F CB 1.444 40.473 39.000 0.048 0.000 1.218 37 F HN 0.264 nan 8.300 nan 0.000 0.453 38 A N 3.181 126.082 122.820 0.136 0.000 2.425 38 A HA 0.272 4.584 4.320 -0.014 0.000 0.242 38 A C 0.367 178.013 177.584 0.103 0.000 1.077 38 A CA -0.540 51.549 52.037 0.088 0.000 0.781 38 A CB 0.270 19.301 19.000 0.052 0.000 1.020 38 A HN 0.799 nan 8.150 nan 0.000 0.494 39 K N 0.447 120.888 120.400 0.067 0.000 2.504 39 K HA 0.168 4.480 4.320 -0.014 0.000 0.278 39 K C 1.284 177.917 176.600 0.055 0.000 1.025 39 K CA 1.380 57.699 56.287 0.053 0.000 1.093 39 K CB -0.308 32.213 32.500 0.036 0.000 0.873 39 K HN 1.657 nan 8.250 nan 0.000 0.483 40 G N 2.157 110.985 108.800 0.047 0.000 2.234 40 G HA2 -0.330 3.622 3.960 -0.014 0.000 0.260 40 G HA3 -0.330 3.622 3.960 -0.014 0.000 0.260 40 G C 0.066 175.008 174.900 0.069 0.000 0.987 40 G CA 0.512 45.642 45.100 0.049 0.000 0.625 40 G HN 0.896 nan 8.290 nan 0.000 0.532 41 S N 0.094 115.850 115.700 0.093 0.000 2.617 41 S HA 0.728 5.189 4.470 -0.014 0.000 0.269 41 S C 0.490 175.146 174.600 0.093 0.000 1.292 41 S CA 0.588 58.871 58.200 0.138 0.000 1.010 41 S CB 1.846 65.168 63.200 0.204 0.000 0.944 41 S HN 1.896 nan 8.310 nan 0.000 0.536 42 A N 2.778 125.674 122.820 0.127 0.000 2.376 42 A HA 0.481 4.793 4.320 -0.014 0.000 0.298 42 A C 1.003 178.532 177.584 -0.093 0.000 1.271 42 A CA -0.816 51.254 52.037 0.054 0.000 0.926 42 A CB -0.302 18.843 19.000 0.241 0.000 1.141 42 A HN 0.935 nan 8.150 nan 0.000 0.539 43 V N 3.457 123.127 119.914 -0.405 0.000 2.453 43 V HA -0.059 4.052 4.120 -0.014 0.000 0.247 43 V C 0.719 176.724 176.094 -0.147 0.000 1.048 43 V CA 1.448 63.311 62.300 -0.728 0.000 1.049 43 V CB -0.613 30.763 31.823 -0.744 0.000 0.672 43 V HN 0.735 nan 8.190 nan 0.000 0.457 44 I N 0.109 120.628 120.570 -0.086 0.000 2.468 44 I HA 0.326 4.488 4.170 -0.014 0.000 0.284 44 I C -0.474 175.727 176.117 0.141 0.000 1.038 44 I CA -0.237 61.094 61.300 0.052 0.000 1.083 44 I CB 1.761 39.753 38.000 -0.012 0.000 1.223 44 I HN 0.084 nan 8.210 nan 0.000 0.443 45 M N 6.944 126.647 119.600 0.171 0.000 2.238 45 M HA 0.271 4.742 4.480 -0.014 0.000 0.347 45 M C -2.284 174.094 176.300 0.130 0.000 1.173 45 M CA -1.263 54.149 55.300 0.187 0.000 1.147 45 M CB 0.251 32.920 32.600 0.115 0.000 1.547 45 M HN 0.150 nan 8.290 nan 0.000 0.455 46 P HA 0.033 nan 4.420 nan 0.000 0.265 46 P C 0.678 177.970 177.300 -0.013 0.000 1.193 46 P CA 0.769 63.851 63.100 -0.030 0.000 0.765 46 P CB 0.462 32.055 31.700 -0.177 0.000 0.823 47 G N 1.272 110.069 108.800 -0.006 0.000 2.212 47 G HA2 -0.299 3.653 3.960 -0.014 0.000 0.266 47 G HA3 -0.299 3.653 3.960 -0.014 0.000 0.266 47 G C 0.219 175.134 174.900 0.025 0.000 0.978 47 G CA 0.097 45.199 45.100 0.004 0.000 0.632 47 G HN 0.643 nan 8.290 nan 0.000 0.537 48 E N 0.901 121.126 120.200 0.043 0.000 2.313 48 E HA 0.371 4.713 4.350 -0.014 0.000 0.276 48 E C -0.298 176.341 176.600 0.064 0.000 1.031 48 E CA -0.524 55.914 56.400 0.062 0.000 0.857 48 E CB 0.358 30.113 29.700 0.092 0.000 1.040 48 E HN 0.234 nan 8.360 nan 0.000 0.408 49 E N 4.461 124.701 120.200 0.068 0.000 2.089 49 E HA 0.190 4.532 4.350 -0.014 0.000 0.284 49 E C -0.239 176.419 176.600 0.097 0.000 1.023 49 E CA -0.399 56.042 56.400 0.070 0.000 0.819 49 E CB 0.759 30.495 29.700 0.061 0.000 1.076 49 E HN 0.414 nan 8.360 nan 0.000 0.396 50 I N 2.517 123.142 120.570 0.092 0.000 2.392 50 I HA 0.172 4.333 4.170 -0.014 0.000 0.295 50 I C 0.993 177.153 176.117 0.071 0.000 0.985 50 I CA -0.296 61.072 61.300 0.113 0.000 1.221 50 I CB 1.309 39.343 38.000 0.057 0.000 1.366 50 I HN 0.355 nan 8.210 nan 0.000 0.467 51 T N 0.093 114.697 114.554 0.083 0.000 3.823 51 T HA 0.444 4.786 4.350 -0.014 0.000 0.261 51 T C -0.072 174.628 174.700 0.001 0.000 0.983 51 T CA -0.467 61.637 62.100 0.008 0.000 1.151 51 T CB -0.144 68.746 68.868 0.036 0.000 1.062 51 T HN 0.392 nan 8.240 nan 0.000 0.542 52 S N 1.381 117.090 115.700 0.015 0.000 2.541 52 S HA 0.590 5.052 4.470 -0.014 0.000 0.271 52 S C -0.375 174.193 174.600 -0.053 0.000 1.133 52 S CA -0.981 57.245 58.200 0.044 0.000 0.876 52 S CB 1.575 64.916 63.200 0.235 0.000 1.105 52 S HN 0.482 nan 8.310 nan 0.000 0.470 53 M N 2.656 122.259 119.600 0.005 0.000 2.228 53 M HA 0.346 4.817 4.480 -0.014 0.000 0.351 53 M C -0.823 175.473 176.300 -0.007 0.000 1.233 53 M CA 0.436 55.739 55.300 0.005 0.000 1.129 53 M CB -0.049 32.581 32.600 0.050 0.000 1.604 53 M HN 0.484 nan 8.290 nan 0.000 0.457 54 I N 3.638 124.117 120.570 -0.152 0.000 2.390 54 I HA 0.282 4.444 4.170 -0.014 0.000 0.283 54 I C -0.810 175.315 176.117 0.012 0.000 1.016 54 I CA -0.426 60.682 61.300 -0.320 0.000 1.151 54 I CB 0.835 38.364 38.000 -0.784 0.000 1.293 54 I HN 0.484 nan 8.210 nan 0.000 0.458 55 F N 7.567 127.537 119.950 0.033 0.000 2.404 55 F HA 0.477 4.996 4.527 -0.013 0.000 0.345 55 F C -0.654 175.198 175.800 0.087 0.000 1.110 55 F CA -0.653 57.422 58.000 0.125 0.000 1.130 55 F CB 0.998 40.203 39.000 0.342 0.000 1.129 55 F HN 0.292 nan 8.300 nan 0.000 0.500 56 L N 8.040 128.913 121.223 -0.584 0.000 2.259 56 L HA 0.248 4.579 4.340 -0.014 0.000 0.288 56 L C 0.199 176.596 176.870 -0.788 0.000 1.051 56 L CA -0.455 54.102 54.840 -0.471 0.000 0.824 56 L CB 1.012 42.927 42.059 -0.240 0.000 1.206 56 L HN 0.738 nan 8.230 nan 0.000 0.429 57 V N 2.078 121.711 119.914 -0.468 0.000 2.323 57 V HA -0.085 4.027 4.120 -0.014 0.000 0.244 57 V C 0.682 176.675 176.094 -0.168 0.000 1.041 57 V CA 1.432 63.557 62.300 -0.292 0.000 1.025 57 V CB -0.215 31.602 31.823 -0.010 0.000 0.656 57 V HN 0.833 nan 8.190 nan 0.000 0.451 58 E N -2.212 117.927 120.200 -0.102 0.000 2.380 58 E HA 0.604 4.945 4.350 -0.014 0.000 0.281 58 E C -0.387 176.195 176.600 -0.030 0.000 0.999 58 E CA -0.299 56.066 56.400 -0.059 0.000 0.800 58 E CB 1.065 30.750 29.700 -0.025 0.000 1.228 58 E HN 1.479 nan 8.360 nan 0.000 0.436 59 G N 0.666 109.450 108.800 -0.026 0.000 2.306 59 G HA2 0.190 4.142 3.960 -0.014 0.000 0.262 59 G HA3 0.190 4.142 3.960 -0.014 0.000 0.262 59 G C -1.049 173.843 174.900 -0.013 0.000 1.263 59 G CA -0.295 44.801 45.100 -0.006 0.000 1.088 59 G HN 0.828 nan 8.290 nan 0.000 0.489 60 K N -0.538 119.863 120.400 0.002 0.000 2.561 60 K HA 0.648 4.960 4.320 -0.014 0.000 0.254 60 K C -1.437 175.173 176.600 0.017 0.000 0.942 60 K CA -0.718 55.577 56.287 0.012 0.000 0.818 60 K CB 1.526 34.034 32.500 0.013 0.000 1.306 60 K HN 0.589 nan 8.250 nan 0.000 0.435 61 I N 2.827 123.413 120.570 0.027 0.000 2.608 61 I HA 0.358 4.520 4.170 -0.014 0.000 0.295 61 I C -0.750 175.366 176.117 -0.002 0.000 1.049 61 I CA -0.902 60.380 61.300 -0.029 0.000 1.063 61 I CB 2.203 40.151 38.000 -0.086 0.000 1.248 61 I HN 0.404 nan 8.210 nan 0.000 0.424 62 K N 6.755 127.089 120.400 -0.111 0.000 2.235 62 K HA 0.600 4.912 4.320 -0.014 0.000 0.266 62 K C -1.644 174.713 176.600 -0.406 0.000 0.980 62 K CA -0.555 55.550 56.287 -0.304 0.000 0.849 62 K CB 1.550 33.908 32.500 -0.236 0.000 1.098 62 K HN 0.575 nan 8.250 nan 0.000 0.445 63 L N 4.430 125.344 121.223 -0.516 0.000 2.343 63 L HA 0.434 4.766 4.340 -0.014 0.000 0.278 63 L C -1.463 175.130 176.870 -0.463 0.000 0.996 63 L CA -0.529 53.989 54.840 -0.535 0.000 0.831 63 L CB 1.293 42.900 42.059 -0.754 0.000 1.232 63 L HN 0.709 nan 8.230 nan 0.000 0.413 64 D N 4.333 124.543 120.400 -0.317 0.000 2.340 64 D HA 0.489 5.121 4.640 -0.014 0.000 0.243 64 D C -0.715 175.476 176.300 -0.183 0.000 0.988 64 D CA -0.143 53.735 54.000 -0.205 0.000 0.959 64 D CB 2.881 43.623 40.800 -0.096 0.000 1.226 64 D HN 0.430 nan 8.370 nan 0.000 0.509 65 I N 1.212 121.659 120.570 -0.204 0.000 2.460 65 I HA 0.493 4.655 4.170 -0.014 0.000 0.298 65 I C -1.089 174.801 176.117 -0.378 0.000 0.989 65 I CA -0.871 60.244 61.300 -0.307 0.000 1.173 65 I CB 1.245 39.009 38.000 -0.394 0.000 1.338 65 I HN 0.282 nan 8.210 nan 0.000 0.456 66 I N 6.856 127.197 120.570 -0.381 0.000 2.436 66 I HA 0.414 4.576 4.170 -0.014 0.000 0.289 66 I C -1.176 174.708 176.117 -0.388 0.000 1.010 66 I CA -0.305 60.806 61.300 -0.315 0.000 1.098 66 I CB 0.999 38.918 38.000 -0.135 0.000 1.266 66 I HN 0.391 nan 8.210 nan 0.000 0.434 67 F N 4.718 124.667 119.950 -0.001 0.000 2.368 67 F HA 0.329 4.848 4.527 -0.014 0.000 0.308 67 F C 1.569 177.366 175.800 -0.004 0.000 1.198 67 F CA -0.228 57.771 58.000 -0.001 0.000 1.130 67 F CB 0.356 39.358 39.000 0.003 0.000 1.300 67 F HN 0.486 nan 8.300 nan 0.000 0.537 68 E N 0.438 120.782 120.200 0.240 0.000 2.070 68 E HA -0.232 4.110 4.350 -0.014 0.000 0.197 68 E C 1.426 178.080 176.600 0.089 0.000 1.004 68 E CA 1.849 58.320 56.400 0.118 0.000 0.805 68 E CB -0.604 29.153 29.700 0.095 0.000 0.744 68 E HN 0.596 nan 8.360 nan 0.000 0.451 69 D N -1.145 119.319 120.400 0.106 0.000 2.378 69 D HA 0.043 4.675 4.640 -0.014 0.000 0.227 69 D C 1.206 177.544 176.300 0.063 0.000 1.012 69 D CA 0.824 54.865 54.000 0.069 0.000 0.905 69 D CB -0.096 40.738 40.800 0.056 0.000 0.895 69 D HN 0.267 nan 8.370 nan 0.000 0.532 70 G N -0.558 108.285 108.800 0.071 0.000 2.175 70 G HA2 -0.283 3.668 3.960 -0.014 0.000 0.244 70 G HA3 -0.283 3.668 3.960 -0.014 0.000 0.244 70 G C 0.349 175.284 174.900 0.059 0.000 0.982 70 G CA 0.260 45.382 45.100 0.038 0.000 0.641 70 G HN 0.658 nan 8.290 nan 0.000 0.527 71 S N 0.238 116.014 115.700 0.126 0.000 2.549 71 S HA 0.476 4.938 4.470 -0.014 0.000 0.283 71 S C 0.106 174.799 174.600 0.154 0.000 1.320 71 S CA 0.697 58.996 58.200 0.166 0.000 1.058 71 S CB 1.149 64.487 63.200 0.230 0.000 0.882 71 S HN 0.515 nan 8.310 nan 0.000 0.498 72 E N 2.503 122.766 120.200 0.106 0.000 2.248 72 E HA 0.464 4.806 4.350 -0.014 0.000 0.267 72 E C -1.317 175.323 176.600 0.065 0.000 0.877 72 E CA -0.902 55.521 56.400 0.038 0.000 0.759 72 E CB 0.718 30.437 29.700 0.031 0.000 1.182 72 E HN 0.411 nan 8.360 nan 0.000 0.418 73 K N 3.003 123.412 120.400 0.015 0.000 2.468 73 K HA 0.282 4.593 4.320 -0.014 0.000 0.252 73 K C -0.882 175.707 176.600 -0.019 0.000 0.932 73 K CA -1.042 55.273 56.287 0.047 0.000 0.794 73 K CB 1.668 34.247 32.500 0.132 0.000 1.241 73 K HN 0.541 nan 8.250 nan 0.000 0.428 74 L N 3.705 124.920 121.223 -0.014 0.000 2.601 74 L HA -0.018 4.314 4.340 -0.014 0.000 0.277 74 L C 0.578 177.434 176.870 -0.024 0.000 1.219 74 L CA 0.769 55.560 54.840 -0.081 0.000 0.915 74 L CB 0.055 42.073 42.059 -0.068 0.000 1.160 74 L HN 0.715 nan 8.230 nan 0.000 0.494 75 L N 5.306 126.469 121.223 -0.101 0.000 2.265 75 L HA 0.211 4.542 4.340 -0.014 0.000 0.195 75 L C -0.254 176.751 176.870 0.224 0.000 1.083 75 L CA 0.163 55.031 54.840 0.046 0.000 0.798 75 L CB -0.122 41.867 42.059 -0.117 0.000 0.989 75 L HN 0.804 nan 8.230 nan 0.000 0.472 76 Y N -4.269 116.003 120.300 -0.047 0.000 2.689 76 Y HA 0.516 5.058 4.550 -0.014 0.000 0.333 76 Y C -1.464 174.230 175.900 -0.343 0.000 1.208 76 Y CA -1.865 56.159 58.100 -0.127 0.000 1.055 76 Y CB 0.649 39.123 38.460 0.023 0.000 1.304 76 Y HN -0.193 nan 8.280 nan 0.000 0.455 77 Y N 1.212 121.606 120.300 0.157 0.000 2.387 77 Y HA 0.802 5.347 4.550 -0.009 0.000 0.330 77 Y C 0.115 176.099 175.900 0.140 0.000 1.133 77 Y CA -0.432 57.719 58.100 0.085 0.000 1.152 77 Y CB 2.095 40.536 38.460 -0.032 0.000 1.215 77 Y HN 0.875 nan 8.280 nan 0.000 0.466 78 A N 1.279 124.261 122.820 0.271 0.000 2.414 78 A HA 0.857 5.169 4.320 -0.014 0.000 0.306 78 A C -0.252 177.363 177.584 0.052 0.000 1.054 78 A CA -0.049 52.070 52.037 0.137 0.000 0.724 78 A CB 1.118 20.240 19.000 0.203 0.000 1.267 78 A HN 0.874 nan 8.150 nan 0.000 0.418 79 G N -0.068 108.727 108.800 -0.009 0.000 3.251 79 G HA2 0.615 4.567 3.960 -0.014 0.000 0.248 79 G HA3 0.615 4.567 3.960 -0.014 0.000 0.248 79 G C 0.377 175.228 174.900 -0.082 0.000 1.320 79 G CA -0.198 44.878 45.100 -0.039 0.000 0.982 79 G HN 1.428 nan 8.290 nan 0.000 0.575 80 G N -0.365 108.382 108.800 -0.087 0.000 2.224 80 G HA2 0.298 4.250 3.960 -0.014 0.000 0.239 80 G HA3 0.298 4.250 3.960 -0.014 0.000 0.239 80 G C 0.547 175.372 174.900 -0.125 0.000 1.240 80 G CA 0.873 45.898 45.100 -0.126 0.000 0.896 80 G HN 0.890 nan 8.290 nan 0.000 0.496 81 N N -0.087 118.468 118.700 -0.242 0.000 2.965 81 N HA -0.184 4.547 4.740 -0.014 0.000 0.232 81 N C 0.655 176.208 175.510 0.071 0.000 0.913 81 N CA 1.234 54.265 53.050 -0.032 0.000 0.981 81 N CB -1.351 37.208 38.487 0.119 0.000 1.077 81 N HN 0.534 nan 8.380 nan 0.000 0.589 82 S N 0.394 116.061 115.700 -0.055 0.000 2.593 82 S HA 0.487 4.948 4.470 -0.014 0.000 0.269 82 S C 0.252 174.905 174.600 0.089 0.000 1.334 82 S CA -0.235 57.976 58.200 0.018 0.000 1.015 82 S CB 1.483 64.673 63.200 -0.016 0.000 0.912 82 S HN 0.300 nan 8.310 nan 0.000 0.541 83 L N 2.251 123.540 121.223 0.110 0.000 2.410 83 L HA 0.596 4.927 4.340 -0.014 0.000 0.270 83 L C -1.391 175.509 176.870 0.050 0.000 0.983 83 L CA -0.221 54.696 54.840 0.127 0.000 0.822 83 L CB 1.281 43.404 42.059 0.106 0.000 1.285 83 L HN 0.600 nan 8.230 nan 0.000 0.409 84 I N 4.500 125.092 120.570 0.037 0.000 2.312 84 I HA 0.346 4.508 4.170 -0.014 0.000 0.290 84 I C 1.155 177.252 176.117 -0.033 0.000 1.008 84 I CA -0.220 61.108 61.300 0.046 0.000 1.226 84 I CB 1.627 39.607 38.000 -0.033 0.000 1.371 84 I HN 0.842 nan 8.210 nan 0.000 0.468 85 G N 5.454 114.231 108.800 -0.038 0.000 3.379 85 G HA2 0.055 4.007 3.960 -0.014 0.000 0.253 85 G HA3 0.055 4.007 3.960 -0.014 0.000 0.253 85 G C 0.643 175.596 174.900 0.089 0.000 1.262 85 G CA -0.332 44.718 45.100 -0.083 0.000 0.959 85 G HN 0.543 nan 8.290 nan 0.000 0.524 86 K N 0.802 121.213 120.400 0.019 0.000 3.006 86 K HA 0.176 4.487 4.320 -0.014 0.000 0.265 86 K C 1.131 177.702 176.600 -0.049 0.000 1.279 86 K CA -0.472 55.824 56.287 0.016 0.000 1.229 86 K CB 0.498 32.988 32.500 -0.018 0.000 1.555 86 K HN 0.158 nan 8.250 nan 0.000 0.300 87 L N 0.465 121.626 121.223 -0.104 0.000 2.240 87 L HA 0.026 4.357 4.340 -0.014 0.000 0.211 87 L C -0.224 176.232 176.870 -0.689 0.000 1.106 87 L CA 1.429 56.024 54.840 -0.408 0.000 0.793 87 L CB 0.066 41.782 42.059 -0.571 0.000 0.927 87 L HN 0.217 nan 8.230 nan 0.000 0.446 88 Y N -0.824 119.525 120.300 0.082 0.000 2.602 88 Y HA 0.537 5.078 4.550 -0.014 0.000 0.342 88 Y C -2.032 173.897 175.900 0.048 0.000 1.029 88 Y CA -2.764 55.370 58.100 0.058 0.000 1.080 88 Y CB 0.378 38.863 38.460 0.042 0.000 1.284 88 Y HN -0.153 nan 8.280 nan 0.000 0.485 89 P HA 0.041 nan 4.420 nan 0.000 0.271 89 P C 0.289 177.651 177.300 0.104 0.000 1.216 89 P CA 0.083 63.255 63.100 0.120 0.000 0.771 89 P CB 1.272 33.031 31.700 0.098 0.000 0.864 90 T N -2.182 112.414 114.554 0.069 0.000 2.975 90 T HA 0.325 4.667 4.350 -0.014 0.000 0.261 90 T C 1.290 176.009 174.700 0.030 0.000 0.984 90 T CA 0.709 62.839 62.100 0.050 0.000 0.911 90 T CB -0.366 68.528 68.868 0.044 0.000 1.127 90 T HN 0.576 nan 8.240 nan 0.000 0.514 91 G N 1.995 110.812 108.800 0.028 0.000 2.253 91 G HA2 -0.243 3.709 3.960 -0.014 0.000 0.251 91 G HA3 -0.243 3.709 3.960 -0.014 0.000 0.251 91 G C -0.054 174.853 174.900 0.012 0.000 0.998 91 G CA -0.037 45.076 45.100 0.022 0.000 0.621 91 G HN 0.638 nan 8.290 nan 0.000 0.524 92 N N 0.989 119.687 118.700 -0.004 0.000 2.518 92 N HA 0.381 5.113 4.740 -0.014 0.000 0.283 92 N C -0.535 174.945 175.510 -0.050 0.000 1.119 92 N CA -0.398 52.628 53.050 -0.040 0.000 0.983 92 N CB 1.102 39.550 38.487 -0.066 0.000 1.139 92 N HN 0.293 nan 8.380 nan 0.000 0.465 93 N N 2.445 121.097 118.700 -0.080 0.000 2.420 93 N HA 0.200 4.932 4.740 -0.014 0.000 0.249 93 N C -1.071 174.382 175.510 -0.096 0.000 1.033 93 N CA -0.249 52.758 53.050 -0.072 0.000 0.944 93 N CB 0.208 38.653 38.487 -0.071 0.000 1.113 93 N HN 0.353 nan 8.380 nan 0.000 0.502 94 I N 3.451 123.987 120.570 -0.056 0.000 2.412 94 I HA 0.240 4.402 4.170 -0.014 0.000 0.296 94 I C -0.716 175.420 176.117 0.031 0.000 0.987 94 I CA -0.811 60.451 61.300 -0.063 0.000 1.180 94 I CB 0.924 38.867 38.000 -0.095 0.000 1.340 94 I HN 0.464 nan 8.210 nan 0.000 0.455 95 Y N 5.674 125.885 120.300 -0.148 0.000 2.338 95 Y HA 0.713 5.256 4.550 -0.013 0.000 0.328 95 Y C -0.594 175.213 175.900 -0.155 0.000 0.965 95 Y CA -1.386 56.640 58.100 -0.124 0.000 1.208 95 Y CB 1.430 39.827 38.460 -0.105 0.000 1.132 95 Y HN 0.610 nan 8.280 nan 0.000 0.469 96 A N 4.618 127.194 122.820 -0.406 0.000 2.318 96 A HA 0.760 5.071 4.320 -0.014 0.000 0.317 96 A C -0.485 176.753 177.584 -0.576 0.000 1.159 96 A CA -0.294 51.455 52.037 -0.481 0.000 0.799 96 A CB 0.482 19.281 19.000 -0.336 0.000 1.194 96 A HN 0.777 nan 8.150 nan 0.000 0.479 97 T N -0.431 113.796 114.554 -0.545 0.000 2.887 97 T HA 0.748 5.089 4.350 -0.014 0.000 0.288 97 T C -0.052 174.520 174.700 -0.215 0.000 1.021 97 T CA -0.139 61.722 62.100 -0.398 0.000 1.000 97 T CB 1.693 70.334 68.868 -0.377 0.000 1.034 97 T HN 1.487 nan 8.240 nan 0.000 0.467 98 A N 3.032 125.779 122.820 -0.122 0.000 2.404 98 A HA 0.517 4.829 4.320 -0.014 0.000 0.273 98 A C 1.102 178.682 177.584 -0.006 0.000 1.144 98 A CA -0.724 51.293 52.037 -0.034 0.000 0.806 98 A CB -0.262 18.778 19.000 0.066 0.000 1.080 98 A HN 0.996 nan 8.150 nan 0.000 0.509 99 M N 1.099 120.702 119.600 0.005 0.000 2.541 99 M HA 0.087 4.559 4.480 -0.014 0.000 0.252 99 M C 0.687 177.000 176.300 0.021 0.000 1.125 99 M CA 0.860 56.173 55.300 0.021 0.000 1.091 99 M CB -0.027 32.596 32.600 0.039 0.000 1.420 99 M HN 0.907 nan 8.290 nan 0.000 0.486 100 E N -0.848 119.367 120.200 0.025 0.000 2.454 100 E HA 0.427 4.769 4.350 -0.014 0.000 0.279 100 E C -2.943 173.682 176.600 0.041 0.000 1.029 100 E CA -2.340 54.076 56.400 0.025 0.000 0.831 100 E CB 0.829 30.536 29.700 0.013 0.000 1.405 100 E HN -0.255 nan 8.360 nan 0.000 0.463 101 P HA 0.071 nan 4.420 nan 0.000 0.262 101 P C -0.829 176.506 177.300 0.059 0.000 1.182 101 P CA 0.238 63.368 63.100 0.050 0.000 0.761 101 P CB 0.403 32.120 31.700 0.030 0.000 0.795 102 T N 3.762 118.377 114.554 0.101 0.000 2.928 102 T HA 0.391 4.733 4.350 -0.014 0.000 0.296 102 T C -0.348 174.448 174.700 0.161 0.000 1.000 102 T CA -0.651 61.521 62.100 0.119 0.000 0.989 102 T CB 1.298 70.248 68.868 0.137 0.000 1.005 102 T HN 0.289 nan 8.240 nan 0.000 0.442 103 R N 2.418 122.979 120.500 0.102 0.000 2.294 103 R HA 0.673 5.005 4.340 -0.014 0.000 0.319 103 R C -0.123 176.252 176.300 0.125 0.000 0.984 103 R CA -0.416 55.749 56.100 0.108 0.000 0.861 103 R CB 0.701 31.033 30.300 0.054 0.000 1.104 103 R HN 0.768 nan 8.270 nan 0.000 0.451 104 T N 0.015 114.709 114.554 0.233 0.000 2.930 104 T HA 0.470 4.812 4.350 -0.014 0.000 0.290 104 T C -0.886 174.003 174.700 0.314 0.000 1.052 104 T CA -0.801 61.460 62.100 0.269 0.000 1.017 104 T CB 1.666 70.803 68.868 0.449 0.000 1.137 104 T HN 0.619 nan 8.240 nan 0.000 0.511 105 C N 2.770 122.249 119.300 0.298 0.000 2.381 105 C HA 0.737 5.189 4.460 -0.014 0.000 0.328 105 C C -1.502 173.544 174.990 0.092 0.000 1.190 105 C CA -0.864 58.254 59.018 0.166 0.000 1.369 105 C CB -0.819 26.956 27.740 0.059 0.000 2.029 105 C HN 0.860 nan 8.230 nan 0.000 0.448 106 W N 5.325 126.501 121.300 -0.206 0.000 2.361 106 W HA 0.571 5.223 4.660 -0.014 0.000 0.309 106 W C -0.560 175.810 176.519 -0.247 0.000 1.122 106 W CA -0.589 56.695 57.345 -0.101 0.000 1.208 106 W CB 0.516 29.965 29.460 -0.018 0.000 1.246 106 W HN 0.533 nan 8.180 nan 0.000 0.490 107 F N 3.067 123.118 119.950 0.167 0.000 2.403 107 F HA 0.290 4.808 4.527 -0.015 0.000 0.355 107 F C 0.934 176.754 175.800 0.033 0.000 1.119 107 F CA -1.024 57.015 58.000 0.065 0.000 1.007 107 F CB 0.821 39.814 39.000 -0.012 0.000 1.194 107 F HN 0.223 nan 8.300 nan 0.000 0.443 108 S N 1.332 117.149 115.700 0.195 0.000 2.596 108 S HA 0.044 4.506 4.470 -0.014 0.000 0.260 108 S C 1.343 175.980 174.600 0.061 0.000 1.336 108 S CA -0.375 57.889 58.200 0.106 0.000 0.993 108 S CB 0.948 64.198 63.200 0.083 0.000 0.923 108 S HN 0.814 nan 8.310 nan 0.000 0.567 109 E N 0.905 121.119 120.200 0.024 0.000 2.038 109 E HA -0.255 4.087 4.350 -0.014 0.000 0.195 109 E C 2.026 178.636 176.600 0.016 0.000 1.000 109 E CA 1.575 57.992 56.400 0.029 0.000 0.803 109 E CB -0.233 29.514 29.700 0.078 0.000 0.750 109 E HN 0.777 nan 8.360 nan 0.000 0.448 110 K N 0.263 120.680 120.400 0.029 0.000 2.063 110 K HA -0.177 4.134 4.320 -0.014 0.000 0.208 110 K C 2.322 178.915 176.600 -0.013 0.000 1.048 110 K CA 1.770 58.065 56.287 0.014 0.000 0.928 110 K CB -0.195 32.321 32.500 0.026 0.000 0.713 110 K HN 0.153 nan 8.250 nan 0.000 0.442 111 S N 0.599 116.308 115.700 0.016 0.000 2.387 111 S HA -0.107 4.355 4.470 -0.014 0.000 0.226 111 S C 2.054 176.603 174.600 -0.085 0.000 1.026 111 S CA 0.834 59.056 58.200 0.036 0.000 0.972 111 S CB -0.535 62.751 63.200 0.144 0.000 0.814 111 S HN 0.332 nan 8.310 nan 0.000 0.477 112 L N 1.167 122.274 121.223 -0.193 0.000 2.043 112 L HA -0.157 4.175 4.340 -0.014 0.000 0.212 112 L C 3.154 179.487 176.870 -0.895 0.000 1.075 112 L CA 1.823 56.279 54.840 -0.640 0.000 0.752 112 L CB -0.619 41.145 42.059 -0.492 0.000 0.891 112 L HN 0.337 nan 8.230 nan 0.000 0.432 113 R N -0.579 119.690 120.500 -0.384 0.000 2.113 113 R HA -0.177 4.155 4.340 -0.014 0.000 0.244 113 R C 2.239 178.419 176.300 -0.200 0.000 1.142 113 R CA 2.068 58.052 56.100 -0.194 0.000 0.953 113 R CB -0.941 29.335 30.300 -0.040 0.000 0.860 113 R HN 0.393 nan 8.270 nan 0.000 0.438 114 T N 0.737 115.185 114.554 -0.176 0.000 2.746 114 T HA -0.090 4.251 4.350 -0.014 0.000 0.267 114 T C 2.066 176.660 174.700 -0.176 0.000 1.039 114 T CA 1.320 63.352 62.100 -0.114 0.000 1.142 114 T CB -0.238 68.605 68.868 -0.041 0.000 0.866 114 T HN -0.001 nan 8.240 nan 0.000 0.444 115 V N 1.280 120.981 119.914 -0.354 0.000 2.252 115 V HA -0.173 3.939 4.120 -0.014 0.000 0.249 115 V C 2.243 178.087 176.094 -0.417 0.000 1.056 115 V CA 1.785 63.766 62.300 -0.532 0.000 1.022 115 V CB -0.838 30.496 31.823 -0.814 0.000 0.641 115 V HN 0.376 nan 8.190 nan 0.000 0.445 116 F N 0.518 120.316 119.950 -0.253 0.000 2.234 116 F HA -0.020 4.498 4.527 -0.014 0.000 0.299 116 F C 2.502 178.219 175.800 -0.138 0.000 1.087 116 F CA 0.813 58.681 58.000 -0.221 0.000 1.340 116 F CB -1.076 37.806 39.000 -0.197 0.000 1.031 116 F HN 0.054 nan 8.300 nan 0.000 0.500 117 R N -0.447 120.079 120.500 0.045 0.000 2.152 117 R HA -0.091 4.241 4.340 -0.014 0.000 0.232 117 R C 1.931 178.244 176.300 0.022 0.000 1.117 117 R CA 1.762 57.880 56.100 0.031 0.000 0.981 117 R CB -0.715 29.593 30.300 0.014 0.000 0.870 117 R HN 0.229 nan 8.270 nan 0.000 0.451 118 T N -0.737 113.816 114.554 -0.002 0.000 2.894 118 T HA -0.041 4.301 4.350 -0.014 0.000 0.258 118 T C 0.099 174.821 174.700 0.037 0.000 1.043 118 T CA 0.828 62.948 62.100 0.034 0.000 1.141 118 T CB 0.127 69.044 68.868 0.081 0.000 0.873 118 T HN 0.104 nan 8.240 nan 0.000 0.449 119 D N 0.269 120.649 120.400 -0.033 0.000 2.323 119 D HA 0.186 4.818 4.640 -0.014 0.000 0.242 119 D C 0.616 176.911 176.300 -0.008 0.000 1.347 119 D CA -0.264 53.727 54.000 -0.014 0.000 0.988 119 D CB 1.112 41.890 40.800 -0.036 0.000 1.314 119 D HN 0.116 nan 8.370 nan 0.000 0.564 120 E N 2.199 122.419 120.200 0.033 0.000 2.204 120 E HA -0.212 4.130 4.350 -0.014 0.000 0.195 120 E C 0.492 177.120 176.600 0.047 0.000 0.990 120 E CA 1.016 57.434 56.400 0.029 0.000 0.821 120 E CB 0.284 30.027 29.700 0.071 0.000 0.750 120 E HN 0.437 nan 8.360 nan 0.000 0.477 121 D N 0.336 120.790 120.400 0.090 0.000 2.221 121 D HA -0.170 4.462 4.640 -0.014 0.000 0.204 121 D C 1.759 178.088 176.300 0.049 0.000 0.982 121 D CA 0.809 54.893 54.000 0.140 0.000 0.857 121 D CB -0.083 40.777 40.800 0.099 0.000 0.934 121 D HN 0.293 nan 8.370 nan 0.000 0.475 122 M N 0.041 119.614 119.600 -0.046 0.000 2.213 122 M HA -0.092 4.380 4.480 -0.014 0.000 0.263 122 M C 2.225 178.364 176.300 -0.270 0.000 1.062 122 M CA 0.668 55.914 55.300 -0.090 0.000 1.105 122 M CB -0.729 31.801 32.600 -0.117 0.000 1.385 122 M HN 0.108 nan 8.290 nan 0.000 0.417 123 I N -0.590 119.604 120.570 -0.626 0.000 2.118 123 I HA -0.332 3.830 4.170 -0.014 0.000 0.241 123 I C 2.053 177.420 176.117 -1.250 0.000 1.070 123 I CA 1.616 62.114 61.300 -1.337 0.000 1.327 123 I CB -0.555 36.459 38.000 -1.643 0.000 1.034 123 I HN 0.090 nan 8.210 nan 0.000 0.405 124 F N 0.459 120.072 119.950 -0.561 0.000 2.367 124 F HA -0.066 4.452 4.527 -0.015 0.000 0.298 124 F C 2.504 178.186 175.800 -0.197 0.000 1.094 124 F CA 0.682 58.470 58.000 -0.353 0.000 1.409 124 F CB -0.380 38.532 39.000 -0.147 0.000 1.064 124 F HN -0.013 nan 8.300 nan 0.000 0.528 125 E N 0.524 120.717 120.200 -0.013 0.000 2.106 125 E HA -0.126 4.216 4.350 -0.014 0.000 0.192 125 E C 2.427 179.004 176.600 -0.038 0.000 0.984 125 E CA 1.045 57.476 56.400 0.051 0.000 0.806 125 E CB -0.480 29.295 29.700 0.125 0.000 0.750 125 E HN 0.411 nan 8.360 nan 0.000 0.458 126 I N 0.350 120.840 120.570 -0.135 0.000 2.315 126 I HA -0.222 3.940 4.170 -0.014 0.000 0.248 126 I C 2.052 178.190 176.117 0.034 0.000 1.117 126 I CA 0.640 61.874 61.300 -0.110 0.000 1.404 126 I CB -0.284 37.643 38.000 -0.121 0.000 1.071 126 I HN -0.043 nan 8.210 nan 0.000 0.419 127 F N 1.798 121.706 119.950 -0.070 0.000 2.095 127 F HA -0.216 4.302 4.527 -0.014 0.000 0.298 127 F C 2.446 178.176 175.800 -0.118 0.000 1.104 127 F CA 1.227 59.205 58.000 -0.036 0.000 1.232 127 F CB -1.180 37.772 39.000 -0.080 0.000 0.987 127 F HN -0.013 nan 8.300 nan 0.000 0.475 128 K N 0.007 120.354 120.400 -0.088 0.000 2.044 128 K HA -0.243 4.068 4.320 -0.014 0.000 0.210 128 K C 2.045 178.301 176.600 -0.572 0.000 1.049 128 K CA 1.585 57.542 56.287 -0.550 0.000 0.927 128 K CB -0.471 31.311 32.500 -1.197 0.000 0.713 128 K HN 0.219 nan 8.250 nan 0.000 0.443 129 N N 0.260 118.753 118.700 -0.344 0.000 2.084 129 N HA -0.179 4.553 4.740 -0.014 0.000 0.190 129 N C 1.801 177.219 175.510 -0.154 0.000 1.030 129 N CA 1.496 54.466 53.050 -0.133 0.000 0.849 129 N CB -0.087 38.381 38.487 -0.032 0.000 1.012 129 N HN 0.183 nan 8.380 nan 0.000 0.423 130 Y N 1.054 121.307 120.300 -0.078 0.000 2.181 130 Y HA -0.143 4.399 4.550 -0.013 0.000 0.288 130 Y C 2.311 178.140 175.900 -0.119 0.000 1.146 130 Y CA 0.885 58.943 58.100 -0.070 0.000 1.164 130 Y CB -0.690 37.765 38.460 -0.008 0.000 0.982 130 Y HN 0.094 nan 8.280 nan 0.000 0.515 131 L N -0.610 120.632 121.223 0.033 0.000 2.083 131 L HA -0.173 4.159 4.340 -0.014 0.000 0.209 131 L C 2.146 178.947 176.870 -0.116 0.000 1.083 131 L CA 2.123 56.928 54.840 -0.060 0.000 0.752 131 L CB -1.155 40.847 42.059 -0.096 0.000 0.899 131 L HN 0.149 nan 8.230 nan 0.000 0.433 132 T N -0.231 114.222 114.554 -0.168 0.000 2.665 132 T HA -0.238 4.104 4.350 -0.014 0.000 0.268 132 T C 1.888 176.411 174.700 -0.295 0.000 1.035 132 T CA 2.060 64.049 62.100 -0.186 0.000 1.151 132 T CB -0.172 68.640 68.868 -0.093 0.000 0.862 132 T HN 0.374 nan 8.240 nan 0.000 0.438 133 K N 0.364 120.519 120.400 -0.409 0.000 2.057 133 K HA -0.007 4.305 4.320 -0.014 0.000 0.206 133 K C 2.374 178.968 176.600 -0.010 0.000 1.050 133 K CA 0.843 56.846 56.287 -0.472 0.000 0.935 133 K CB -0.384 31.922 32.500 -0.322 0.000 0.715 133 K HN 0.136 nan 8.250 nan 0.000 0.439 134 V N 1.578 121.503 119.914 0.019 0.000 2.255 134 V HA -0.287 3.825 4.120 -0.014 0.000 0.247 134 V C 2.383 178.500 176.094 0.039 0.000 1.051 134 V CA 2.157 64.497 62.300 0.067 0.000 1.018 134 V CB -0.808 31.025 31.823 0.016 0.000 0.641 134 V HN 0.372 nan 8.190 nan 0.000 0.445 135 A N -1.021 121.787 122.820 -0.021 0.000 1.933 135 A HA -0.277 4.035 4.320 -0.014 0.000 0.218 135 A C 2.172 179.730 177.584 -0.043 0.000 1.175 135 A CA 2.203 54.218 52.037 -0.037 0.000 0.628 135 A CB -0.767 18.191 19.000 -0.070 0.000 0.814 135 A HN 0.665 nan 8.150 nan 0.000 0.444 136 Y N -1.036 119.184 120.300 -0.133 0.000 2.133 136 Y HA -0.227 4.315 4.550 -0.013 0.000 0.287 136 Y C 2.173 177.962 175.900 -0.185 0.000 1.134 136 Y CA 2.022 60.022 58.100 -0.167 0.000 1.133 136 Y CB -0.471 37.850 38.460 -0.232 0.000 0.987 136 Y HN 0.350 nan 8.280 nan 0.000 0.502 137 Y N -0.376 119.925 120.300 0.001 0.000 2.220 137 Y HA -0.033 4.510 4.550 -0.013 0.000 0.291 137 Y C 2.638 178.493 175.900 -0.075 0.000 1.129 137 Y CA 1.048 59.140 58.100 -0.013 0.000 1.161 137 Y CB -1.116 37.422 38.460 0.130 0.000 0.997 137 Y HN 0.226 nan 8.280 nan 0.000 0.522 138 A N 0.400 123.265 122.820 0.074 0.000 1.877 138 A HA -0.243 4.069 4.320 -0.014 0.000 0.216 138 A C 2.322 179.887 177.584 -0.031 0.000 1.186 138 A CA 1.961 54.013 52.037 0.024 0.000 0.620 138 A CB -0.777 18.233 19.000 0.017 0.000 0.822 138 A HN 0.418 nan 8.150 nan 0.000 0.443 139 R N -0.881 119.569 120.500 -0.083 0.000 2.083 139 R HA -0.251 4.080 4.340 -0.014 0.000 0.237 139 R C 2.408 178.636 176.300 -0.120 0.000 1.137 139 R CA 2.106 58.148 56.100 -0.096 0.000 0.951 139 R CB -0.322 29.906 30.300 -0.121 0.000 0.851 139 R HN 0.540 nan 8.270 nan 0.000 0.434 140 Q N 0.175 119.834 119.800 -0.234 0.000 2.096 140 Q HA -0.121 4.211 4.340 -0.014 0.000 0.204 140 Q C 1.970 177.943 176.000 -0.045 0.000 0.982 140 Q CA 2.109 57.798 55.803 -0.190 0.000 0.850 140 Q CB -0.192 28.340 28.738 -0.344 0.000 0.901 140 Q HN 0.273 nan 8.270 nan 0.000 0.422 141 V N 0.622 120.531 119.914 -0.008 0.000 2.287 141 V HA -0.313 3.799 4.120 -0.014 0.000 0.248 141 V C 2.287 178.379 176.094 -0.002 0.000 1.053 141 V CA 1.928 64.238 62.300 0.016 0.000 1.027 141 V CB -1.416 30.424 31.823 0.029 0.000 0.646 141 V HN 0.534 nan 8.190 nan 0.000 0.447 142 A N -0.564 122.250 122.820 -0.011 0.000 1.883 142 A HA -0.293 4.019 4.320 -0.014 0.000 0.217 142 A C 2.333 179.908 177.584 -0.015 0.000 1.186 142 A CA 2.075 54.101 52.037 -0.018 0.000 0.624 142 A CB -0.598 18.394 19.000 -0.013 0.000 0.822 142 A HN 0.612 nan 8.150 nan 0.000 0.444 143 E N -0.591 119.625 120.200 0.026 0.000 2.085 143 E HA -0.214 4.128 4.350 -0.014 0.000 0.194 143 E C 2.030 178.678 176.600 0.080 0.000 0.994 143 E CA 1.522 57.990 56.400 0.114 0.000 0.801 143 E CB -0.201 29.579 29.700 0.133 0.000 0.743 143 E HN 0.683 nan 8.360 nan 0.000 0.453 144 M N 0.552 120.172 119.600 0.034 0.000 2.213 144 M HA -0.121 4.350 4.480 -0.014 0.000 0.263 144 M C 1.485 177.778 176.300 -0.012 0.000 1.062 144 M CA 0.925 56.237 55.300 0.021 0.000 1.105 144 M CB -0.023 32.587 32.600 0.018 0.000 1.385 144 M HN -0.014 nan 8.290 nan 0.000 0.417 145 N N -0.651 118.027 118.700 -0.035 0.000 2.461 145 N HA 0.011 4.743 4.740 -0.014 0.000 0.188 145 N C 1.025 176.459 175.510 -0.126 0.000 1.134 145 N CA 0.905 53.916 53.050 -0.064 0.000 0.878 145 N CB 0.196 38.651 38.487 -0.052 0.000 0.972 145 N HN 0.334 nan 8.380 nan 0.000 0.456 146 T N -1.382 113.050 114.554 -0.203 0.000 3.098 146 T HA 0.188 4.529 4.350 -0.014 0.000 0.246 146 T C 0.012 174.363 174.700 -0.582 0.000 0.983 146 T CA 0.271 62.092 62.100 -0.465 0.000 1.094 146 T CB 0.389 68.846 68.868 -0.685 0.000 1.035 146 T HN 0.001 nan 8.240 nan 0.000 0.456 147 Y N 2.727 123.018 120.300 -0.016 0.000 2.446 147 Y HA 0.520 5.063 4.550 -0.012 0.000 0.338 147 Y C 0.417 176.307 175.900 -0.016 0.000 1.055 147 Y CA -1.788 56.302 58.100 -0.016 0.000 1.101 147 Y CB 0.920 39.371 38.460 -0.015 0.000 1.221 147 Y HN 0.149 nan 8.280 nan 0.000 0.460 148 N N 1.515 120.308 118.700 0.155 0.000 2.408 148 N HA 0.265 4.997 4.740 -0.014 0.000 0.260 148 N C -2.473 173.079 175.510 0.070 0.000 1.242 148 N CA -1.904 51.193 53.050 0.078 0.000 0.959 148 N CB 0.380 38.899 38.487 0.054 0.000 1.201 148 N HN 0.157 nan 8.380 nan 0.000 0.511 149 P HA -0.184 nan 4.420 nan 0.000 0.215 149 P C 1.109 178.424 177.300 0.025 0.000 1.157 149 P CA 2.440 65.551 63.100 0.018 0.000 0.874 149 P CB -0.258 31.441 31.700 -0.001 0.000 0.790 150 T N -2.645 111.929 114.554 0.032 0.000 2.788 150 T HA -0.129 4.213 4.350 -0.014 0.000 0.268 150 T C 1.778 176.496 174.700 0.030 0.000 1.044 150 T CA 1.052 63.173 62.100 0.036 0.000 1.139 150 T CB -1.136 67.755 68.868 0.037 0.000 0.867 150 T HN -0.132 nan 8.240 nan 0.000 0.454 151 I N 2.103 122.690 120.570 0.028 0.000 2.226 151 I HA -0.076 4.086 4.170 -0.014 0.000 0.245 151 I C 2.789 178.884 176.117 -0.037 0.000 1.100 151 I CA 1.196 62.492 61.300 -0.006 0.000 1.374 151 I CB -1.112 36.903 38.000 0.025 0.000 1.057 151 I HN 0.319 nan 8.210 nan 0.000 0.413 152 R N 0.446 120.948 120.500 0.004 0.000 2.091 152 R HA -0.139 4.193 4.340 -0.014 0.000 0.238 152 R C 2.340 178.609 176.300 -0.051 0.000 1.136 152 R CA 1.322 57.413 56.100 -0.015 0.000 0.959 152 R CB -0.380 29.933 30.300 0.022 0.000 0.856 152 R HN 0.335 nan 8.270 nan 0.000 0.437 153 I N 0.882 121.426 120.570 -0.044 0.000 2.179 153 I HA -0.288 3.874 4.170 -0.014 0.000 0.242 153 I C 2.292 178.378 176.117 -0.052 0.000 1.088 153 I CA 1.300 62.540 61.300 -0.099 0.000 1.357 153 I CB -0.278 37.716 38.000 -0.009 0.000 1.051 153 I HN 0.119 nan 8.210 nan 0.000 0.409 154 L N 0.132 121.391 121.223 0.060 0.000 2.017 154 L HA -0.186 4.146 4.340 -0.014 0.000 0.208 154 L C 2.777 179.708 176.870 0.102 0.000 1.073 154 L CA 1.424 56.346 54.840 0.137 0.000 0.745 154 L CB -0.624 41.477 42.059 0.070 0.000 0.894 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 R N -0.253 120.246 120.500 -0.001 0.000 2.105 155 R HA -0.204 4.128 4.340 -0.014 0.000 0.239 155 R C 2.207 178.533 176.300 0.042 0.000 1.135 155 R CA 1.305 57.409 56.100 0.007 0.000 0.967 155 R CB -0.530 29.696 30.300 -0.123 0.000 0.861 155 R HN 0.190 nan 8.270 nan 0.000 0.442 156 L N 0.227 121.422 121.223 -0.047 0.000 1.994 156 L HA -0.128 4.203 4.340 -0.014 0.000 0.208 156 L C 1.845 178.670 176.870 -0.076 0.000 1.071 156 L CA 1.742 56.514 54.840 -0.114 0.000 0.745 156 L CB -0.471 41.435 42.059 -0.255 0.000 0.892 156 L HN 0.054 nan 8.230 nan 0.000 0.431 157 F N -2.030 117.940 119.950 0.033 0.000 2.134 157 F HA -0.261 4.256 4.527 -0.017 0.000 0.299 157 F C 2.402 178.206 175.800 0.007 0.000 1.097 157 F CA 1.429 59.441 58.000 0.019 0.000 1.264 157 F CB -0.558 38.462 39.000 0.033 0.000 1.001 157 F HN 0.205 nan 8.300 nan 0.000 0.479 158 Y N 1.539 121.920 120.300 0.134 0.000 2.097 158 Y HA -0.268 4.275 4.550 -0.011 0.000 0.282 158 Y C 2.201 178.096 175.900 -0.009 0.000 1.152 158 Y CA 1.923 60.038 58.100 0.025 0.000 1.136 158 Y CB -0.762 37.696 38.460 -0.004 0.000 0.975 158 Y HN 0.087 nan 8.280 nan 0.000 0.498 159 E N -0.337 119.726 120.200 -0.228 0.000 2.058 159 E HA -0.228 4.113 4.350 -0.014 0.000 0.194 159 E C 2.074 178.553 176.600 -0.201 0.000 0.997 159 E CA 1.327 57.568 56.400 -0.264 0.000 0.801 159 E CB -0.397 29.270 29.700 -0.056 0.000 0.746 159 E HN 0.327 nan 8.360 nan 0.000 0.450 160 L N 0.819 121.984 121.223 -0.098 0.000 2.012 160 L HA -0.213 4.119 4.340 -0.014 0.000 0.210 160 L C 2.440 179.253 176.870 -0.096 0.000 1.073 160 L CA 1.534 56.341 54.840 -0.055 0.000 0.748 160 L CB -0.859 41.213 42.059 0.021 0.000 0.891 160 L HN 0.334 nan 8.230 nan 0.000 0.431 161 C N -1.952 117.265 119.300 -0.138 0.000 2.429 161 C HA -0.137 4.315 4.460 -0.014 0.000 0.277 161 C C 3.279 178.078 174.990 -0.318 0.000 1.262 161 C CA 1.241 60.134 59.018 -0.208 0.000 1.733 161 C CB -0.801 26.796 27.740 -0.238 0.000 2.010 161 C HN 0.649 nan 8.230 nan 0.000 0.483 162 S N -0.575 114.866 115.700 -0.433 0.000 2.399 162 S HA -0.160 4.301 4.470 -0.014 0.000 0.231 162 S C 2.143 176.603 174.600 -0.234 0.000 1.022 162 S CA 2.000 59.945 58.200 -0.426 0.000 0.983 162 S CB -0.385 62.406 63.200 -0.681 0.000 0.803 162 S HN 0.790 nan 8.310 nan 0.000 0.480 163 S N -0.600 114.992 115.700 -0.181 0.000 2.427 163 S HA 0.198 4.660 4.470 -0.014 0.000 0.224 163 S C 1.681 176.243 174.600 -0.064 0.000 1.047 163 S CA 0.423 58.562 58.200 -0.101 0.000 0.953 163 S CB -0.166 62.998 63.200 -0.060 0.000 0.824 163 S HN 0.598 nan 8.310 nan 0.000 0.502 164 Q N -0.082 119.683 119.800 -0.058 0.000 2.164 164 Q HA 0.293 4.625 4.340 -0.014 0.000 0.226 164 Q C 0.364 176.363 176.000 -0.003 0.000 0.813 164 Q CA -0.138 55.650 55.803 -0.025 0.000 0.978 164 Q CB 1.109 29.835 28.738 -0.020 0.000 1.149 164 Q HN 0.556 nan 8.270 nan 0.000 0.489 165 G N 1.640 110.436 108.800 -0.007 0.000 2.361 165 G HA2 0.095 4.047 3.960 -0.014 0.000 0.260 165 G HA3 0.095 4.047 3.960 -0.014 0.000 0.260 165 G C -0.716 174.296 174.900 0.185 0.000 1.261 165 G CA -0.005 45.147 45.100 0.087 0.000 0.897 165 G HN -0.058 nan 8.290 nan 0.000 0.499 166 K N 2.639 123.124 120.400 0.142 0.000 2.265 166 K HA 0.227 4.539 4.320 -0.014 0.000 0.267 166 K C 0.188 176.792 176.600 0.007 0.000 0.994 166 K CA -0.912 55.418 56.287 0.071 0.000 0.860 166 K CB 0.696 33.207 32.500 0.018 0.000 1.099 166 K HN 0.316 nan 8.250 nan 0.000 0.448 167 R N 3.069 123.514 120.500 -0.091 0.000 2.457 167 R HA 0.072 4.404 4.340 -0.014 0.000 0.335 167 R C -0.777 175.421 176.300 -0.171 0.000 1.003 167 R CA 0.034 55.961 56.100 -0.287 0.000 1.003 167 R CB 0.162 30.282 30.300 -0.300 0.000 0.950 167 R HN 0.304 nan 8.270 nan 0.000 0.428 168 V N 3.798 123.613 119.914 -0.165 0.000 2.313 168 V HA 0.270 4.382 4.120 -0.014 0.000 0.278 168 V C 1.289 177.319 176.094 -0.105 0.000 1.017 168 V CA 0.273 62.511 62.300 -0.103 0.000 0.823 168 V CB 0.944 32.725 31.823 -0.070 0.000 1.010 168 V HN 1.097 nan 8.190 nan 0.000 0.443 169 G N 4.649 113.396 108.800 -0.088 0.000 2.634 169 G HA2 -0.351 3.601 3.960 -0.014 0.000 0.318 169 G HA3 -0.351 3.601 3.960 -0.014 0.000 0.318 169 G C 0.704 175.546 174.900 -0.097 0.000 1.207 169 G CA 0.798 45.855 45.100 -0.071 0.000 0.987 169 G HN 0.621 nan 8.290 nan 0.000 0.547 170 D N 1.871 122.234 120.400 -0.062 0.000 2.368 170 D HA 0.318 4.949 4.640 -0.014 0.000 0.218 170 D C 1.159 177.427 176.300 -0.053 0.000 1.112 170 D CA 1.271 55.243 54.000 -0.047 0.000 0.834 170 D CB -0.055 40.751 40.800 0.010 0.000 0.953 170 D HN 0.775 nan 8.370 nan 0.000 0.505 171 T N -3.032 111.446 114.554 -0.126 0.000 2.865 171 T HA 0.495 4.837 4.350 -0.014 0.000 0.294 171 T C -0.760 173.784 174.700 -0.260 0.000 1.119 171 T CA -0.760 61.266 62.100 -0.123 0.000 1.007 171 T CB 1.515 70.303 68.868 -0.133 0.000 1.225 171 T HN -0.165 nan 8.240 nan 0.000 0.515 172 Y N 0.341 120.581 120.300 -0.101 0.000 2.360 172 Y HA 0.547 5.086 4.550 -0.019 0.000 0.337 172 Y C 0.718 176.546 175.900 -0.121 0.000 1.039 172 Y CA -0.823 57.225 58.100 -0.087 0.000 1.109 172 Y CB 1.514 39.933 38.460 -0.067 0.000 1.201 172 Y HN 0.624 nan 8.280 nan 0.000 0.458 173 E N 3.784 124.009 120.200 0.042 0.000 2.166 173 E HA 0.452 4.794 4.350 -0.014 0.000 0.275 173 E C -1.076 175.534 176.600 0.016 0.000 0.941 173 E CA -0.579 55.817 56.400 -0.007 0.000 0.784 173 E CB 1.832 31.514 29.700 -0.031 0.000 1.115 173 E HN 0.513 nan 8.360 nan 0.000 0.399 174 I N 2.485 123.055 120.570 -0.001 0.000 2.307 174 I HA 0.130 4.292 4.170 -0.014 0.000 0.289 174 I C 0.034 176.148 176.117 -0.004 0.000 1.021 174 I CA -0.305 60.998 61.300 0.004 0.000 1.224 174 I CB 1.300 39.309 38.000 0.015 0.000 1.376 174 I HN 0.317 nan 8.210 nan 0.000 0.470 175 T N 8.815 123.366 114.554 -0.006 0.000 3.162 175 T HA 0.533 4.874 4.350 -0.014 0.000 0.316 175 T C -0.191 174.500 174.700 -0.014 0.000 1.182 175 T CA -0.306 61.787 62.100 -0.012 0.000 1.015 175 T CB -0.293 68.567 68.868 -0.014 0.000 1.089 175 T HN 0.603 nan 8.240 nan 0.000 0.646 176 M N 1.759 121.353 119.600 -0.011 0.000 2.471 176 M HA 0.601 5.072 4.480 -0.014 0.000 0.284 176 M C -3.205 173.087 176.300 -0.014 0.000 1.203 176 M CA -2.300 52.988 55.300 -0.019 0.000 0.915 176 M CB 2.437 35.023 32.600 -0.022 0.000 1.734 176 M HN -0.100 nan 8.290 nan 0.000 0.485 177 P HA 0.331 nan 4.420 nan 0.000 0.281 177 P C -1.509 175.773 177.300 -0.030 0.000 1.286 177 P CA -0.104 62.980 63.100 -0.027 0.000 0.772 177 P CB 0.891 32.566 31.700 -0.043 0.000 0.862 178 L N 3.986 125.212 121.223 0.005 0.000 2.401 178 L HA 0.321 4.653 4.340 -0.014 0.000 0.263 178 L C 0.224 177.118 176.870 0.040 0.000 1.004 178 L CA -0.320 54.528 54.840 0.014 0.000 0.881 178 L CB 0.898 42.989 42.059 0.052 0.000 1.219 178 L HN 0.355 nan 8.230 nan 0.000 0.441 179 S N 2.348 118.057 115.700 0.016 0.000 2.589 179 S HA 0.163 4.625 4.470 -0.014 0.000 0.265 179 S C 0.864 175.503 174.600 0.064 0.000 1.342 179 S CA -0.268 57.954 58.200 0.036 0.000 1.005 179 S CB 0.748 63.959 63.200 0.019 0.000 0.909 179 S HN 0.745 nan 8.310 nan 0.000 0.555 180 Q N 0.654 120.501 119.800 0.078 0.000 2.084 180 Q HA -0.186 4.146 4.340 -0.014 0.000 0.202 180 Q C 2.185 178.239 176.000 0.091 0.000 0.978 180 Q CA 1.702 57.563 55.803 0.097 0.000 0.844 180 Q CB -0.302 28.501 28.738 0.108 0.000 0.898 180 Q HN 0.865 nan 8.270 nan 0.000 0.426 181 K N 0.483 120.929 120.400 0.077 0.000 2.032 181 K HA -0.160 4.152 4.320 -0.014 0.000 0.209 181 K C 2.156 178.809 176.600 0.088 0.000 1.048 181 K CA 1.743 58.079 56.287 0.081 0.000 0.927 181 K CB -0.006 32.533 32.500 0.064 0.000 0.712 181 K HN -0.018 nan 8.250 nan 0.000 0.441 182 S N 0.719 116.464 115.700 0.074 0.000 2.383 182 S HA -0.058 4.404 4.470 -0.014 0.000 0.227 182 S C 1.871 176.513 174.600 0.069 0.000 1.026 182 S CA 1.241 59.492 58.200 0.085 0.000 0.981 182 S CB -0.224 62.998 63.200 0.037 0.000 0.818 182 S HN 0.276 nan 8.310 nan 0.000 0.472 183 I N 1.568 122.164 120.570 0.042 0.000 2.226 183 I HA -0.165 3.997 4.170 -0.014 0.000 0.245 183 I C 2.681 178.814 176.117 0.026 0.000 1.100 183 I CA 1.198 62.500 61.300 0.003 0.000 1.374 183 I CB -0.850 37.144 38.000 -0.011 0.000 1.057 183 I HN 0.364 nan 8.210 nan 0.000 0.413 184 G N 0.425 109.263 108.800 0.063 0.000 2.446 184 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.217 184 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.217 184 G C 1.489 176.436 174.900 0.078 0.000 1.168 184 G CA 0.777 45.923 45.100 0.077 0.000 0.771 184 G HN 0.425 nan 8.290 nan 0.000 0.551 185 E N -0.018 120.240 120.200 0.096 0.000 2.085 185 E HA -0.105 4.237 4.350 -0.014 0.000 0.194 185 E C 2.472 179.138 176.600 0.110 0.000 0.994 185 E CA 0.826 57.291 56.400 0.108 0.000 0.801 185 E CB -0.146 29.631 29.700 0.127 0.000 0.743 185 E HN 0.503 nan 8.360 nan 0.000 0.453 186 I N 0.801 121.431 120.570 0.101 0.000 2.277 186 I HA -0.194 3.968 4.170 -0.014 0.000 0.243 186 I C 2.665 178.841 176.117 0.098 0.000 1.094 186 I CA 1.510 62.879 61.300 0.116 0.000 1.393 186 I CB -0.234 37.815 38.000 0.083 0.000 1.078 186 I HN 0.214 nan 8.210 nan 0.000 0.417 187 T N -2.228 112.354 114.554 0.046 0.000 3.067 187 T HA 0.166 4.508 4.350 -0.014 0.000 0.261 187 T C 1.659 176.369 174.700 0.017 0.000 1.110 187 T CA 0.590 62.701 62.100 0.020 0.000 1.113 187 T CB 0.260 69.118 68.868 -0.018 0.000 0.917 187 T HN 0.533 nan 8.240 nan 0.000 0.499 188 G N 0.809 109.623 108.800 0.024 0.000 2.184 188 G HA2 -0.257 3.695 3.960 -0.014 0.000 0.264 188 G HA3 -0.257 3.695 3.960 -0.014 0.000 0.264 188 G C 0.131 174.968 174.900 -0.106 0.000 0.975 188 G CA 0.133 45.225 45.100 -0.013 0.000 0.642 188 G HN 0.734 nan 8.290 nan 0.000 0.536 189 V N 1.334 121.203 119.914 -0.075 0.000 2.649 189 V HA 0.400 4.512 4.120 -0.014 0.000 0.292 189 V C 1.040 177.102 176.094 -0.054 0.000 1.055 189 V CA -0.625 61.608 62.300 -0.111 0.000 1.023 189 V CB 0.931 32.736 31.823 -0.030 0.000 0.992 189 V HN 0.432 nan 8.190 nan 0.000 0.480 190 H N 3.736 122.836 119.070 0.049 0.000 2.679 190 H HA 0.103 4.651 4.556 -0.014 0.000 0.369 190 H C 1.408 176.762 175.328 0.042 0.000 1.178 190 H CA 0.183 56.267 56.048 0.060 0.000 1.419 190 H CB 0.543 30.322 29.762 0.028 0.000 1.458 190 H HN 0.857 nan 8.280 nan 0.000 0.605 191 H N 0.976 120.158 119.070 0.186 0.000 2.387 191 H HA -0.110 4.437 4.556 -0.014 0.000 0.299 191 H C 1.617 177.002 175.328 0.094 0.000 1.090 191 H CA 1.636 57.752 56.048 0.113 0.000 1.332 191 H CB -0.485 29.330 29.762 0.088 0.000 1.386 191 H HN 0.363 nan 8.280 nan 0.000 0.516 192 V N 1.682 121.237 119.914 -0.598 0.000 2.332 192 V HA -0.243 3.869 4.120 -0.014 0.000 0.248 192 V C 2.683 178.728 176.094 -0.081 0.000 1.055 192 V CA 2.272 64.381 62.300 -0.319 0.000 1.038 192 V CB -0.944 30.687 31.823 -0.320 0.000 0.651 192 V HN 0.502 nan 8.190 nan 0.000 0.450 193 T N -0.082 114.452 114.554 -0.034 0.000 2.821 193 T HA -0.132 4.209 4.350 -0.014 0.000 0.267 193 T C 1.957 176.683 174.700 0.044 0.000 1.046 193 T CA 1.474 63.584 62.100 0.017 0.000 1.139 193 T CB -0.165 68.721 68.868 0.031 0.000 0.871 193 T HN 0.288 nan 8.240 nan 0.000 0.454 194 V N 1.524 121.475 119.914 0.061 0.000 2.261 194 V HA -0.184 3.928 4.120 -0.014 0.000 0.246 194 V C 2.714 178.870 176.094 0.104 0.000 1.047 194 V CA 1.850 64.207 62.300 0.094 0.000 1.015 194 V CB -0.890 31.000 31.823 0.112 0.000 0.642 194 V HN 0.435 nan 8.190 nan 0.000 0.446 195 S N -0.499 115.256 115.700 0.092 0.000 2.359 195 S HA -0.302 4.160 4.470 -0.014 0.000 0.223 195 S C 2.111 176.752 174.600 0.068 0.000 1.039 195 S CA 2.157 60.408 58.200 0.086 0.000 1.042 195 S CB -0.456 62.795 63.200 0.085 0.000 0.915 195 S HN 0.527 nan 8.310 nan 0.000 0.439 196 R N 0.630 121.159 120.500 0.049 0.000 2.091 196 R HA -0.095 4.237 4.340 -0.014 0.000 0.238 196 R C 2.123 178.456 176.300 0.054 0.000 1.136 196 R CA 1.506 57.631 56.100 0.042 0.000 0.959 196 R CB -0.400 29.917 30.300 0.028 0.000 0.856 196 R HN 0.286 nan 8.270 nan 0.000 0.437 197 V N 0.974 120.931 119.914 0.072 0.000 2.307 197 V HA -0.221 3.891 4.120 -0.014 0.000 0.245 197 V C 2.229 178.384 176.094 0.101 0.000 1.045 197 V CA 1.307 63.661 62.300 0.091 0.000 1.024 197 V CB -0.405 31.487 31.823 0.114 0.000 0.651 197 V HN 0.233 nan 8.190 nan 0.000 0.449 198 L N 0.632 121.926 121.223 0.120 0.000 2.042 198 L HA -0.154 4.178 4.340 -0.014 0.000 0.210 198 L C 2.621 179.520 176.870 0.048 0.000 1.076 198 L CA 2.345 57.241 54.840 0.093 0.000 0.749 198 L CB -1.243 40.890 42.059 0.124 0.000 0.893 198 L HN 0.300 nan 8.230 nan 0.000 0.432 199 A N -1.467 121.384 122.820 0.052 0.000 1.933 199 A HA -0.219 4.093 4.320 -0.014 0.000 0.218 199 A C 2.436 180.037 177.584 0.030 0.000 1.175 199 A CA 1.829 53.888 52.037 0.037 0.000 0.628 199 A CB -1.233 17.790 19.000 0.038 0.000 0.814 199 A HN 0.564 nan 8.150 nan 0.000 0.444 200 C N -0.718 118.603 119.300 0.034 0.000 2.446 200 C HA -0.014 4.438 4.460 -0.014 0.000 0.277 200 C C 2.554 177.559 174.990 0.025 0.000 1.275 200 C CA 0.781 59.817 59.018 0.029 0.000 1.727 200 C CB -1.596 26.165 27.740 0.034 0.000 2.010 200 C HN 0.615 nan 8.230 nan 0.000 0.486 201 L N 1.075 122.313 121.223 0.025 0.000 2.079 201 L HA -0.212 4.119 4.340 -0.014 0.000 0.210 201 L C 2.748 179.630 176.870 0.019 0.000 1.081 201 L CA 1.780 56.628 54.840 0.012 0.000 0.752 201 L CB -0.626 41.414 42.059 -0.033 0.000 0.896 201 L HN 0.464 nan 8.230 nan 0.000 0.433 202 K N 0.408 120.818 120.400 0.016 0.000 2.076 202 K HA -0.186 4.125 4.320 -0.014 0.000 0.204 202 K C 2.341 178.941 176.600 -0.000 0.000 1.051 202 K CA 0.917 57.220 56.287 0.026 0.000 0.949 202 K CB 0.003 32.519 32.500 0.027 0.000 0.726 202 K HN 0.096 nan 8.250 nan 0.000 0.443 203 R N 0.964 121.464 120.500 0.001 0.000 2.120 203 R HA -0.104 4.228 4.340 -0.014 0.000 0.234 203 R C 1.082 177.373 176.300 -0.014 0.000 1.123 203 R CA 1.697 57.791 56.100 -0.009 0.000 0.975 203 R CB 0.060 30.361 30.300 0.002 0.000 0.866 203 R HN 0.300 nan 8.270 nan 0.000 0.446 204 E N 0.240 120.439 120.200 -0.001 0.000 2.489 204 E HA 0.018 4.359 4.350 -0.014 0.000 0.193 204 E C -0.422 176.176 176.600 -0.004 0.000 1.057 204 E CA -0.057 56.344 56.400 0.002 0.000 0.866 204 E CB 0.271 29.983 29.700 0.020 0.000 0.916 204 E HN 0.353 nan 8.360 nan 0.000 0.500 205 N N -0.032 118.655 118.700 -0.022 0.000 2.780 205 N HA -0.199 4.533 4.740 -0.014 0.000 0.248 205 N C 0.238 175.788 175.510 0.066 0.000 1.102 205 N CA 0.665 53.670 53.050 -0.074 0.000 0.697 205 N CB -1.567 36.839 38.487 -0.134 0.000 1.028 205 N HN 0.284 nan 8.380 nan 0.000 0.554 206 I N -0.884 119.762 120.570 0.125 0.000 2.962 206 I HA 0.138 4.299 4.170 -0.014 0.000 0.246 206 I C 0.785 177.015 176.117 0.188 0.000 1.091 206 I CA 0.462 61.848 61.300 0.143 0.000 1.469 206 I CB 0.183 38.227 38.000 0.073 0.000 1.324 206 I HN 0.191 nan 8.210 nan 0.000 0.461 207 L N -2.526 118.762 121.223 0.109 0.000 2.469 207 L HA 0.673 5.004 4.340 -0.014 0.000 0.256 207 L C -1.544 175.342 176.870 0.026 0.000 1.006 207 L CA -0.589 54.260 54.840 0.014 0.000 0.832 207 L CB 1.478 43.406 42.059 -0.218 0.000 1.421 207 L HN -0.194 nan 8.230 nan 0.000 0.410 208 D N 1.406 121.805 120.400 -0.002 0.000 2.420 208 D HA 0.256 4.888 4.640 -0.014 0.000 0.255 208 D C -1.065 175.204 176.300 -0.053 0.000 1.185 208 D CA -0.236 53.790 54.000 0.044 0.000 0.904 208 D CB 1.144 42.072 40.800 0.215 0.000 1.102 208 D HN 0.499 nan 8.370 nan 0.000 0.534 209 K N 3.572 123.922 120.400 -0.084 0.000 2.228 209 K HA 0.159 4.471 4.320 -0.014 0.000 0.284 209 K C 0.001 176.607 176.600 0.010 0.000 1.088 209 K CA -0.025 56.232 56.287 -0.051 0.000 0.941 209 K CB 0.151 32.637 32.500 -0.023 0.000 1.158 209 K HN 0.401 nan 8.250 nan 0.000 0.438 210 K N 1.643 122.049 120.400 0.009 0.000 2.399 210 K HA 0.151 4.462 4.320 -0.014 0.000 0.247 210 K C 1.207 177.821 176.600 0.022 0.000 1.036 210 K CA -0.549 55.749 56.287 0.018 0.000 0.977 210 K CB 0.725 33.232 32.500 0.013 0.000 1.272 210 K HN 0.192 nan 8.250 nan 0.000 0.501 211 K N 0.561 120.972 120.400 0.018 0.000 2.001 211 K HA -0.073 4.239 4.320 -0.014 0.000 0.208 211 K C 0.838 177.442 176.600 0.005 0.000 1.048 211 K CA 1.566 57.861 56.287 0.014 0.000 0.932 211 K CB 0.123 32.628 32.500 0.010 0.000 0.715 211 K HN 0.362 nan 8.250 nan 0.000 0.437 212 N N 0.418 119.119 118.700 0.001 0.000 2.230 212 N HA 0.064 4.795 4.740 -0.014 0.000 0.202 212 N C -0.854 174.652 175.510 -0.006 0.000 1.119 212 N CA 0.261 53.308 53.050 -0.006 0.000 0.851 212 N CB 1.119 39.601 38.487 -0.008 0.000 0.990 212 N HN 0.098 nan 8.380 nan 0.000 0.497 213 K N 0.309 120.707 120.400 -0.002 0.000 2.589 213 K HA 0.379 4.691 4.320 -0.014 0.000 0.265 213 K C -1.808 174.784 176.600 -0.014 0.000 0.935 213 K CA -0.453 55.828 56.287 -0.010 0.000 0.850 213 K CB 1.606 34.096 32.500 -0.017 0.000 1.372 213 K HN -0.161 nan 8.250 nan 0.000 0.420 214 I N 4.727 125.282 120.570 -0.023 0.000 2.389 214 I HA 0.400 4.562 4.170 -0.014 0.000 0.288 214 I C -0.511 175.542 176.117 -0.107 0.000 0.999 214 I CA -0.701 60.563 61.300 -0.059 0.000 1.129 214 I CB 1.531 39.518 38.000 -0.022 0.000 1.288 214 I HN 0.392 nan 8.210 nan 0.000 0.444 215 I N 6.815 127.273 120.570 -0.187 0.000 2.339 215 I HA 0.307 4.469 4.170 -0.014 0.000 0.290 215 I C -0.478 175.358 176.117 -0.469 0.000 0.994 215 I CA -0.767 60.330 61.300 -0.338 0.000 1.191 215 I CB 1.627 39.332 38.000 -0.491 0.000 1.343 215 I HN 0.191 nan 8.210 nan 0.000 0.458 216 V N 7.414 127.138 119.914 -0.317 0.000 2.333 216 V HA 0.130 4.242 4.120 -0.014 0.000 0.274 216 V C 0.128 176.123 176.094 -0.164 0.000 1.028 216 V CA -0.248 61.938 62.300 -0.189 0.000 0.851 216 V CB 0.669 32.470 31.823 -0.037 0.000 1.000 216 V HN 0.609 nan 8.190 nan 0.000 0.456 217 Y N 2.219 122.552 120.300 0.055 0.000 2.365 217 Y HA 0.146 4.693 4.550 -0.005 0.000 0.293 217 Y C 1.465 177.409 175.900 0.073 0.000 1.119 217 Y CA 0.579 58.709 58.100 0.050 0.000 1.203 217 Y CB 0.316 38.787 38.460 0.018 0.000 1.026 217 Y HN 0.612 nan 8.280 nan 0.000 0.549 218 N N 0.146 118.972 118.700 0.210 0.000 2.685 218 N HA 0.067 4.798 4.740 -0.014 0.000 0.252 218 N C 0.131 175.720 175.510 0.132 0.000 1.261 218 N CA -0.078 53.069 53.050 0.162 0.000 0.768 218 N CB 0.563 39.130 38.487 0.133 0.000 1.304 218 N HN 0.163 nan 8.380 nan 0.000 0.536 219 L N 2.718 124.029 121.223 0.147 0.000 2.156 219 L HA 0.338 4.670 4.340 -0.014 0.000 0.208 219 L C 1.830 178.763 176.870 0.104 0.000 1.095 219 L CA 2.155 57.053 54.840 0.096 0.000 0.770 219 L CB -0.502 41.542 42.059 -0.026 0.000 0.914 219 L HN 0.501 nan 8.230 nan 0.000 0.439 220 G N -0.892 107.967 108.800 0.099 0.000 2.421 220 G HA2 -0.320 3.631 3.960 -0.014 0.000 0.216 220 G HA3 -0.320 3.631 3.960 -0.014 0.000 0.216 220 G C 1.468 176.406 174.900 0.064 0.000 1.171 220 G CA 0.846 45.988 45.100 0.070 0.000 0.775 220 G HN 0.467 nan 8.290 nan 0.000 0.543 221 E N 0.110 120.354 120.200 0.073 0.000 2.047 221 E HA -0.093 4.249 4.350 -0.014 0.000 0.191 221 E C 2.319 178.977 176.600 0.097 0.000 0.987 221 E CA 0.701 57.158 56.400 0.094 0.000 0.799 221 E CB -0.496 29.251 29.700 0.077 0.000 0.752 221 E HN 0.226 nan 8.360 nan 0.000 0.449 222 L N 1.415 122.684 121.223 0.077 0.000 2.021 222 L HA -0.259 4.073 4.340 -0.014 0.000 0.215 222 L C 2.268 179.131 176.870 -0.013 0.000 1.074 222 L CA 2.465 57.346 54.840 0.069 0.000 0.760 222 L CB -0.731 41.397 42.059 0.116 0.000 0.889 222 L HN 0.164 nan 8.230 nan 0.000 0.433 223 K N -1.764 118.580 120.400 -0.095 0.000 2.009 223 K HA -0.309 4.003 4.320 -0.014 0.000 0.210 223 K C 2.310 178.767 176.600 -0.238 0.000 1.049 223 K CA 1.804 57.842 56.287 -0.414 0.000 0.929 223 K CB -0.385 31.839 32.500 -0.461 0.000 0.714 223 K HN 0.615 nan 8.250 nan 0.000 0.440 224 H N 0.694 119.673 119.070 -0.152 0.000 2.289 224 H HA -0.122 4.425 4.556 -0.015 0.000 0.296 224 H C 1.919 177.199 175.328 -0.080 0.000 1.091 224 H CA 2.331 58.319 56.048 -0.100 0.000 1.274 224 H CB -0.349 29.382 29.762 -0.052 0.000 1.364 224 H HN 0.172 nan 8.280 nan 0.000 0.490 225 L N 0.045 121.166 121.223 -0.169 0.000 2.042 225 L HA -0.201 4.131 4.340 -0.014 0.000 0.210 225 L C 2.791 179.565 176.870 -0.160 0.000 1.076 225 L CA 1.544 56.288 54.840 -0.159 0.000 0.749 225 L CB -0.739 41.309 42.059 -0.018 0.000 0.893 225 L HN 0.485 nan 8.230 nan 0.000 0.432 226 S N -1.114 114.497 115.700 -0.148 0.000 2.440 226 S HA -0.130 4.332 4.470 -0.014 0.000 0.238 226 S C 0.825 175.296 174.600 -0.215 0.000 1.010 226 S CA 0.553 58.656 58.200 -0.162 0.000 0.972 226 S CB -0.372 62.727 63.200 -0.168 0.000 0.774 226 S HN 0.479 nan 8.310 nan 0.000 0.501 227 E N 0.000 120.056 120.200 -0.240 0.000 2.725 227 E HA 0.000 4.342 4.350 -0.014 0.000 0.291 227 E CA 0.000 56.279 56.400 -0.202 0.000 0.976 227 E CB 0.000 29.585 29.700 -0.192 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440