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 1fou_1_F DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFKLQTXX XXXXXXXXXX XXXXXXDEQI DSSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.601 174.600 0.001 0.000 1.055 11 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 11 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 12 I N 3.728 124.299 120.570 0.003 0.000 2.260 12 I HA 0.338 4.508 4.170 -0.000 0.000 0.297 12 I C 0.585 176.706 176.117 0.008 0.000 1.143 12 I CA 0.002 61.306 61.300 0.007 0.000 1.271 12 I CB 0.199 38.205 38.000 0.010 0.000 1.461 12 I HN 0.361 nan 8.210 nan 0.000 0.530 13 N N 3.065 121.769 118.700 0.007 0.000 2.486 13 N HA -0.027 4.713 4.740 -0.000 0.000 0.242 13 N C 1.402 176.917 175.510 0.010 0.000 1.083 13 N CA 0.338 53.392 53.050 0.007 0.000 0.844 13 N CB 0.519 39.007 38.487 0.002 0.000 1.527 13 N HN 0.437 nan 8.380 nan 0.000 0.462 14 E N 2.072 122.277 120.200 0.008 0.000 2.017 14 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 14 E C 1.953 178.563 176.600 0.015 0.000 0.997 14 E CA 0.972 57.378 56.400 0.009 0.000 0.804 14 E CB -0.701 29.003 29.700 0.007 0.000 0.757 14 E HN 0.321 nan 8.360 nan 0.000 0.448 15 I N 0.768 121.348 120.570 0.017 0.000 2.151 15 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 15 I C 2.624 178.760 176.117 0.032 0.000 1.080 15 I CA 1.574 62.888 61.300 0.022 0.000 1.339 15 I CB -0.472 37.541 38.000 0.021 0.000 1.039 15 I HN 0.122 nan 8.210 nan 0.000 0.409 16 Q N 1.516 121.335 119.800 0.031 0.000 2.118 16 Q HA -0.280 4.060 4.340 -0.000 0.000 0.211 16 Q C 2.127 178.158 176.000 0.051 0.000 0.998 16 Q CA 2.021 57.849 55.803 0.042 0.000 0.872 16 Q CB -0.240 28.515 28.738 0.029 0.000 0.925 16 Q HN 0.226 nan 8.270 nan 0.000 0.414 17 R N 0.089 120.610 120.500 0.035 0.000 2.139 17 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 17 R C 2.290 178.621 176.300 0.052 0.000 1.145 17 R CA 1.911 58.032 56.100 0.034 0.000 0.976 17 R CB -0.377 29.933 30.300 0.017 0.000 0.866 17 R HN 0.582 nan 8.270 nan 0.000 0.449 18 Q N -0.361 119.469 119.800 0.051 0.000 2.172 18 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 18 Q C 1.878 177.926 176.000 0.080 0.000 0.964 18 Q CA 1.139 56.975 55.803 0.056 0.000 0.855 18 Q CB -0.073 28.688 28.738 0.038 0.000 0.918 18 Q HN 0.301 nan 8.270 nan 0.000 0.444 19 K N 1.493 121.951 120.400 0.097 0.000 2.005 19 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 19 K C 2.161 178.912 176.600 0.250 0.000 1.044 19 K CA 0.569 56.946 56.287 0.150 0.000 0.942 19 K CB -0.013 32.576 32.500 0.150 0.000 0.727 19 K HN -0.062 nan 8.250 nan 0.000 0.439 20 R N 0.520 121.149 120.500 0.214 0.000 2.249 20 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 20 R C 0.932 177.406 176.300 0.290 0.000 1.121 20 R CA 1.603 57.850 56.100 0.246 0.000 0.997 20 R CB -0.099 30.279 30.300 0.130 0.000 0.867 20 R HN 0.249 nan 8.270 nan 0.000 0.465 21 N N -0.337 118.500 118.700 0.227 0.000 2.392 21 N HA 0.014 4.753 4.740 -0.000 0.000 0.177 21 N C 1.428 177.105 175.510 0.279 0.000 1.066 21 N CA 0.269 53.473 53.050 0.257 0.000 0.895 21 N CB 0.135 38.712 38.487 0.151 0.000 0.988 21 N HN 0.127 nan 8.380 nan 0.000 0.457 22 R N -1.046 119.565 120.500 0.185 0.000 2.090 22 R HA -0.036 4.303 4.340 -0.000 0.000 0.228 22 R C 1.161 177.466 176.300 0.009 0.000 1.110 22 R CA 1.134 57.255 56.100 0.036 0.000 0.973 22 R CB -0.047 30.196 30.300 -0.094 0.000 0.869 22 R HN 0.275 nan 8.270 nan 0.000 0.440 23 W N -0.318 121.089 121.300 0.178 0.000 2.407 23 W HA -0.104 4.556 4.660 -0.000 0.000 0.305 23 W C 1.918 178.678 176.519 0.403 0.000 1.196 23 W CA 0.641 58.132 57.345 0.243 0.000 1.311 23 W CB -0.713 28.938 29.460 0.319 0.000 1.135 23 W HN 0.026 nan 8.180 nan 0.000 0.514 24 F N 1.331 121.574 119.950 0.488 0.000 2.063 24 F HA -0.344 4.183 4.527 -0.000 0.000 0.298 24 F C 2.015 177.993 175.800 0.297 0.000 1.105 24 F CA 2.101 60.325 58.000 0.374 0.000 1.215 24 F CB -0.984 38.147 39.000 0.219 0.000 0.972 24 F HN -0.175 nan 8.300 nan 0.000 0.483 25 I N -0.470 120.163 120.570 0.105 0.000 2.118 25 I HA -0.403 3.767 4.170 -0.000 0.000 0.241 25 I C 2.512 178.564 176.117 -0.109 0.000 1.070 25 I CA 1.952 63.208 61.300 -0.074 0.000 1.327 25 I CB -1.015 37.011 38.000 0.044 0.000 1.034 25 I HN 0.285 nan 8.210 nan 0.000 0.405 26 H N 0.724 119.706 119.070 -0.147 0.000 2.261 26 H HA -0.289 4.267 4.556 -0.000 0.000 0.290 26 H C 2.193 177.420 175.328 -0.168 0.000 1.081 26 H CA 2.466 58.356 56.048 -0.263 0.000 1.196 26 H CB -0.709 28.756 29.762 -0.495 0.000 1.350 26 H HN 0.333 nan 8.280 nan 0.000 0.498 27 Y N -0.162 120.174 120.300 0.061 0.000 2.165 27 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 27 Y C 3.006 178.839 175.900 -0.111 0.000 1.155 27 Y CA 1.111 59.263 58.100 0.087 0.000 1.164 27 Y CB -0.452 38.169 38.460 0.269 0.000 0.978 27 Y HN 0.239 nan 8.280 nan 0.000 0.513 28 L N 0.087 121.197 121.223 -0.189 0.000 2.012 28 L HA -0.307 4.032 4.340 -0.000 0.000 0.210 28 L C 1.884 178.628 176.870 -0.210 0.000 1.073 28 L CA 1.585 56.231 54.840 -0.324 0.000 0.748 28 L CB -0.335 41.338 42.059 -0.643 0.000 0.891 28 L HN 0.353 nan 8.230 nan 0.000 0.431 29 N N -1.036 117.551 118.700 -0.188 0.000 2.135 29 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 29 N C 1.718 177.151 175.510 -0.129 0.000 1.027 29 N CA 1.147 54.105 53.050 -0.152 0.000 0.849 29 N CB -0.624 37.788 38.487 -0.125 0.000 1.002 29 N HN 0.311 nan 8.380 nan 0.000 0.425 30 Y N 2.259 122.377 120.300 -0.304 0.000 2.114 30 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 30 Y C 2.239 178.027 175.900 -0.187 0.000 1.165 30 Y CA 1.223 59.171 58.100 -0.254 0.000 1.148 30 Y CB -0.755 37.517 38.460 -0.313 0.000 0.972 30 Y HN -0.023 nan 8.280 nan 0.000 0.504 31 L N -0.368 120.728 121.223 -0.211 0.000 2.042 31 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 31 L C 2.571 179.158 176.870 -0.471 0.000 1.076 31 L CA 1.818 56.421 54.840 -0.394 0.000 0.749 31 L CB -0.670 41.216 42.059 -0.289 0.000 0.893 31 L HN 0.274 nan 8.230 nan 0.000 0.432 32 Q N -0.284 119.236 119.800 -0.466 0.000 2.020 32 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 32 Q C 2.474 177.925 176.000 -0.914 0.000 0.982 32 Q CA 2.148 57.462 55.803 -0.815 0.000 0.838 32 Q CB -0.209 28.145 28.738 -0.639 0.000 0.899 32 Q HN 0.617 nan 8.270 nan 0.000 0.423 33 S N 0.882 116.307 115.700 -0.458 0.000 2.374 33 S HA -0.201 4.269 4.470 -0.000 0.000 0.227 33 S C 1.961 176.398 174.600 -0.272 0.000 1.037 33 S CA 1.109 59.167 58.200 -0.237 0.000 1.024 33 S CB -0.663 62.506 63.200 -0.051 0.000 0.861 33 S HN 0.298 nan 8.310 nan 0.000 0.456 34 L N 1.179 122.189 121.223 -0.356 0.000 2.056 34 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 34 L C 3.175 179.789 176.870 -0.425 0.000 1.078 34 L CA 1.211 55.820 54.840 -0.384 0.000 0.749 34 L CB -0.863 40.875 42.059 -0.535 0.000 0.901 34 L HN 0.510 nan 8.230 nan 0.000 0.433 35 A N -0.463 122.014 122.820 -0.571 0.000 1.877 35 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 35 A C 1.906 179.153 177.584 -0.561 0.000 1.186 35 A CA 1.550 53.185 52.037 -0.669 0.000 0.620 35 A CB -0.887 17.620 19.000 -0.821 0.000 0.822 35 A HN 0.430 nan 8.150 nan 0.000 0.443 36 Y N 0.299 120.360 120.300 -0.397 0.000 2.497 36 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 36 Y C 2.459 178.345 175.900 -0.022 0.000 1.137 36 Y CA 0.783 58.789 58.100 -0.157 0.000 1.285 36 Y CB -0.594 37.832 38.460 -0.056 0.000 0.991 36 Y HN 0.559 nan 8.280 nan 0.000 0.556 37 Q N 1.846 121.660 119.800 0.024 0.000 2.269 37 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 37 Q C 0.469 176.465 176.000 -0.006 0.000 0.946 37 Q CA 0.401 56.220 55.803 0.027 0.000 0.877 37 Q CB -0.325 28.399 28.738 -0.024 0.000 0.963 37 Q HN 0.601 nan 8.270 nan 0.000 0.472 38 L N -1.180 119.953 121.223 -0.151 0.000 2.319 38 L HA 0.505 4.845 4.340 -0.000 0.000 0.280 38 L C -0.856 175.865 176.870 -0.249 0.000 1.099 38 L CA -0.526 54.137 54.840 -0.296 0.000 0.828 38 L CB 0.101 41.792 42.059 -0.614 0.000 1.150 38 L HN 0.094 nan 8.230 nan 0.000 0.442 39 F N 1.112 121.142 119.950 0.133 0.000 2.164 39 F HA -0.101 4.426 4.527 -0.000 0.000 0.530 39 F C -0.131 175.711 175.800 0.070 0.000 1.300 39 F CA -0.239 57.806 58.000 0.075 0.000 1.696 39 F CB -0.125 38.900 39.000 0.042 0.000 2.733 39 F HN 0.854 nan 8.300 nan 0.000 0.720 40 E N 4.417 124.752 120.200 0.225 0.000 2.914 40 E HA 0.211 4.561 4.350 -0.000 0.000 0.246 40 E C 0.403 177.090 176.600 0.144 0.000 1.146 40 E CA -0.729 55.794 56.400 0.204 0.000 0.803 40 E CB 0.444 30.250 29.700 0.176 0.000 1.409 40 E HN 0.497 nan 8.360 nan 0.000 0.392 41 W N 2.742 124.090 121.300 0.081 0.000 2.262 41 W HA -0.320 4.340 4.660 -0.000 0.000 0.349 41 W C 1.039 177.561 176.519 0.004 0.000 1.437 41 W CA 2.224 59.580 57.345 0.018 0.000 1.392 41 W CB -0.254 29.212 29.460 0.010 0.000 1.078 41 W HN 0.718 nan 8.180 nan 0.000 0.470 42 E N 0.077 120.432 120.200 0.258 0.000 2.310 42 E HA -0.195 4.155 4.350 -0.000 0.000 0.260 42 E C -0.244 176.425 176.600 0.115 0.000 1.101 42 E CA 1.076 57.560 56.400 0.140 0.000 0.751 42 E CB -1.722 28.024 29.700 0.077 0.000 1.285 42 E HN 0.451 nan 8.360 nan 0.000 0.400 43 N N -0.613 118.159 118.700 0.120 0.000 3.347 43 N HA 0.221 4.961 4.740 -0.000 0.000 0.382 43 N C -1.250 174.275 175.510 0.024 0.000 1.160 43 N CA -0.007 53.078 53.050 0.058 0.000 0.808 43 N CB 0.002 38.519 38.487 0.051 0.000 2.806 43 N HN 0.263 nan 8.380 nan 0.000 0.394 44 L N 0.186 121.386 121.223 -0.038 0.000 0.584 44 L HA -0.091 4.248 4.340 -0.000 0.000 0.356 44 L C -2.635 174.156 176.870 -0.132 0.000 1.004 44 L CA -0.574 54.198 54.840 -0.113 0.000 1.223 44 L CB -1.097 40.903 42.059 -0.099 0.000 0.012 44 L HN 0.507 nan 8.230 nan 0.000 0.091 45 P HA 0.192 nan 4.420 nan 0.000 0.287 45 P C -2.329 174.888 177.300 -0.137 0.000 1.307 45 P CA -1.409 61.507 63.100 -0.306 0.000 0.777 45 P CB 0.608 31.770 31.700 -0.897 0.000 0.883 46 P HA -0.021 nan 4.420 nan 0.000 0.229 46 P C 0.003 177.295 177.300 -0.013 0.000 1.597 46 P CA 0.453 63.536 63.100 -0.028 0.000 1.030 46 P CB -0.574 31.118 31.700 -0.015 0.000 1.897 47 T N -1.292 113.252 114.554 -0.015 0.000 3.123 47 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 47 T C 0.664 175.330 174.700 -0.058 0.000 0.871 47 T CA 0.001 62.099 62.100 -0.004 0.000 0.857 47 T CB -0.083 68.834 68.868 0.082 0.000 1.267 47 T HN 0.188 nan 8.240 nan 0.000 0.556 48 I N 1.395 121.920 120.570 -0.075 0.000 2.297 48 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 48 I C 0.005 176.090 176.117 -0.054 0.000 1.033 48 I CA -1.046 60.169 61.300 -0.142 0.000 1.253 48 I CB 0.212 38.047 38.000 -0.276 0.000 1.396 48 I HN 0.057 nan 8.210 nan 0.000 0.476 49 N N 8.474 127.148 118.700 -0.044 0.000 2.380 49 N HA 0.065 4.805 4.740 -0.000 0.000 0.292 49 N C -2.078 173.490 175.510 0.097 0.000 1.302 49 N CA -1.206 51.857 53.050 0.021 0.000 1.007 49 N CB 0.532 39.020 38.487 0.001 0.000 1.408 49 N HN 0.490 nan 8.380 nan 0.000 0.487 50 P HA -0.018 nan 4.420 nan 0.000 0.267 50 P C 0.038 177.429 177.300 0.151 0.000 1.209 50 P CA 0.376 63.541 63.100 0.107 0.000 0.763 50 P CB 1.712 33.474 31.700 0.104 0.000 0.816 51 S N 3.213 119.022 115.700 0.181 0.000 1.204 51 S HA -0.217 4.253 4.470 -0.000 0.000 0.254 51 S C 0.865 175.550 174.600 0.142 0.000 0.550 51 S CA 0.377 58.678 58.200 0.167 0.000 0.921 51 S CB -2.299 60.990 63.200 0.149 0.000 0.756 51 S HN 0.270 nan 8.310 nan 0.000 0.487 52 F N 3.161 123.129 119.950 0.030 0.000 2.234 52 F HA 0.287 4.814 4.527 -0.000 0.000 0.299 52 F C 1.737 177.561 175.800 0.040 0.000 1.087 52 F CA 1.878 59.886 58.000 0.014 0.000 1.340 52 F CB -0.247 38.754 39.000 0.002 0.000 1.031 52 F HN 0.440 nan 8.300 nan 0.000 0.500 53 L N 0.856 122.138 121.223 0.099 0.000 2.005 53 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 53 L C 2.181 179.097 176.870 0.077 0.000 1.072 53 L CA 1.963 56.834 54.840 0.051 0.000 0.744 53 L CB -0.975 41.124 42.059 0.068 0.000 0.895 53 L HN 0.215 nan 8.230 nan 0.000 0.433 54 E N -0.155 120.152 120.200 0.179 0.000 2.005 54 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 54 E C 2.116 178.769 176.600 0.089 0.000 1.010 54 E CA 1.825 58.377 56.400 0.254 0.000 0.825 54 E CB -0.369 29.524 29.700 0.321 0.000 0.769 54 E HN 0.424 nan 8.360 nan 0.000 0.456 55 K N 0.845 121.166 120.400 -0.132 0.000 2.107 55 K HA -0.199 4.121 4.320 -0.000 0.000 0.211 55 K C 2.476 178.822 176.600 -0.423 0.000 1.049 55 K CA 1.566 57.520 56.287 -0.555 0.000 0.927 55 K CB -0.247 31.898 32.500 -0.592 0.000 0.714 55 K HN -0.029 nan 8.250 nan 0.000 0.452 56 S N 1.071 116.552 115.700 -0.367 0.000 2.426 56 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 56 S C 1.936 176.528 174.600 -0.012 0.000 1.040 56 S CA 1.496 59.572 58.200 -0.206 0.000 1.094 56 S CB -0.402 62.618 63.200 -0.300 0.000 1.072 56 S HN 0.202 nan 8.310 nan 0.000 0.415 57 I N 1.498 122.101 120.570 0.055 0.000 2.203 57 I HA -0.406 3.764 4.170 -0.000 0.000 0.237 57 I C 2.429 178.567 176.117 0.036 0.000 0.993 57 I CA 2.039 63.393 61.300 0.089 0.000 1.277 57 I CB -0.830 37.208 38.000 0.063 0.000 0.984 57 I HN 0.435 nan 8.210 nan 0.000 0.402 58 H N 0.843 119.968 119.070 0.092 0.000 2.292 58 H HA -0.150 4.406 4.556 -0.000 0.000 0.292 58 H C 1.026 176.361 175.328 0.011 0.000 1.100 58 H CA 1.253 57.383 56.048 0.137 0.000 1.238 58 H CB -0.453 29.461 29.762 0.254 0.000 1.355 58 H HN 0.525 nan 8.280 nan 0.000 0.484 59 Q N 0.317 120.038 119.800 -0.132 0.000 2.299 59 Q HA 0.103 4.443 4.340 -0.000 0.000 0.246 59 Q C 0.484 176.109 176.000 -0.624 0.000 0.935 59 Q CA -0.110 55.381 55.803 -0.518 0.000 0.887 59 Q CB 0.430 28.561 28.738 -1.011 0.000 1.223 59 Q HN 0.342 nan 8.270 nan 0.000 0.439 60 F N -0.974 118.968 119.950 -0.013 0.000 3.118 60 F HA -0.349 4.178 4.527 -0.000 0.000 0.277 60 F C 0.687 176.193 175.800 -0.489 0.000 0.880 60 F CA 0.870 58.782 58.000 -0.146 0.000 0.927 60 F CB -2.663 36.303 39.000 -0.056 0.000 1.122 60 F HN 0.916 nan 8.300 nan 0.000 0.520 61 G N -0.770 108.001 108.800 -0.048 0.000 2.578 61 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.275 61 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.275 61 G C 0.213 175.096 174.900 -0.028 0.000 1.271 61 G CA 1.432 46.443 45.100 -0.148 0.000 0.941 61 G HN 1.504 nan 8.290 nan 0.000 0.564 62 Y N -2.737 117.812 120.300 0.414 0.000 2.857 62 Y HA -0.057 4.493 4.550 -0.000 0.000 0.463 62 Y C 1.631 177.699 175.900 0.279 0.000 1.175 62 Y CA 1.137 59.462 58.100 0.375 0.000 2.549 62 Y CB -1.873 36.807 38.460 0.366 0.000 1.208 62 Y HN 2.360 nan 8.280 nan 0.000 0.633 63 V N -0.411 119.824 119.914 0.536 0.000 3.264 63 V HA 0.309 4.429 4.120 -0.000 0.000 0.470 63 V C -0.003 176.158 176.094 0.112 0.000 0.682 63 V CA 0.424 62.909 62.300 0.308 0.000 2.011 63 V CB -0.702 31.232 31.823 0.185 0.000 2.470 63 V HN 1.891 nan 8.190 nan 0.000 0.498 64 G N 5.480 114.172 108.800 -0.180 0.000 2.569 64 G HA2 0.814 4.774 3.960 -0.000 0.000 0.300 64 G HA3 0.814 4.774 3.960 -0.000 0.000 0.300 64 G C -1.408 173.410 174.900 -0.135 0.000 1.269 64 G CA -0.788 44.132 45.100 -0.301 0.000 0.959 64 G HN 0.734 nan 8.290 nan 0.000 0.478 65 F N 0.276 120.116 119.950 -0.183 0.000 2.422 65 F HA 0.607 5.134 4.527 -0.000 0.000 0.333 65 F C -0.573 175.143 175.800 -0.140 0.000 1.095 65 F CA -0.477 57.443 58.000 -0.134 0.000 1.038 65 F CB 2.060 41.013 39.000 -0.078 0.000 1.156 65 F HN 0.357 nan 8.300 nan 0.000 0.483 66 Y N 4.131 124.225 120.300 -0.343 0.000 2.364 66 Y HA 0.160 4.710 4.550 -0.000 0.000 0.326 66 Y C -0.734 174.940 175.900 -0.376 0.000 1.178 66 Y CA -1.754 56.038 58.100 -0.513 0.000 1.422 66 Y CB 0.236 37.907 38.460 -1.316 0.000 1.178 66 Y HN 0.596 nan 8.280 nan 0.000 0.475 67 K N 4.272 124.507 120.400 -0.275 0.000 1.981 67 K HA 0.044 4.364 4.320 -0.000 0.000 0.220 67 K C -0.488 175.792 176.600 -0.534 0.000 1.176 67 K CA 0.246 56.184 56.287 -0.581 0.000 1.181 67 K CB -0.183 31.842 32.500 -0.792 0.000 1.218 67 K HN 0.569 nan 8.250 nan 0.000 0.260 68 D N 3.073 123.010 120.400 -0.772 0.000 2.325 68 D HA -0.055 4.585 4.640 -0.000 0.000 0.237 68 D C -1.119 174.983 176.300 -0.330 0.000 1.328 68 D CA -1.248 52.368 54.000 -0.640 0.000 0.918 68 D CB 0.256 40.639 40.800 -0.696 0.000 1.156 68 D HN 0.303 nan 8.370 nan 0.000 0.485 69 P HA -0.063 nan 4.420 nan 0.000 0.215 69 P C 1.411 178.629 177.300 -0.136 0.000 1.160 69 P CA 0.700 63.718 63.100 -0.137 0.000 0.869 69 P CB 0.142 31.791 31.700 -0.084 0.000 0.782 70 V N 0.713 120.542 119.914 -0.141 0.000 2.214 70 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 70 V C 1.557 177.579 176.094 -0.119 0.000 1.051 70 V CA 1.552 63.781 62.300 -0.118 0.000 1.003 70 V CB -1.263 30.486 31.823 -0.124 0.000 0.635 70 V HN -0.034 nan 8.190 nan 0.000 0.447 71 I N 0.150 120.630 120.570 -0.149 0.000 2.395 71 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 71 I C 1.525 177.549 176.117 -0.155 0.000 1.023 71 I CA 0.657 61.882 61.300 -0.125 0.000 1.350 71 I CB 1.001 38.939 38.000 -0.103 0.000 1.409 71 I HN 0.067 nan 8.210 nan 0.000 0.507 72 S N 4.779 120.431 115.700 -0.080 0.000 2.401 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.236 72 S C 0.039 174.564 174.600 -0.126 0.000 1.058 72 S CA 1.866 60.053 58.200 -0.021 0.000 1.151 72 S CB -0.015 63.251 63.200 0.110 0.000 1.049 72 S HN 0.510 nan 8.310 nan 0.000 0.432 73 Y N -1.375 118.851 120.300 -0.123 0.000 2.592 73 Y HA 0.716 5.265 4.550 -0.000 0.000 0.334 73 Y C -0.493 175.238 175.900 -0.282 0.000 1.136 73 Y CA -0.874 57.118 58.100 -0.179 0.000 1.042 73 Y CB 1.588 39.991 38.460 -0.094 0.000 1.325 73 Y HN 0.257 nan 8.280 nan 0.000 0.457 74 I N 1.145 121.531 120.570 -0.306 0.000 2.908 74 I HA 0.790 4.960 4.170 -0.000 0.000 0.300 74 I C -1.686 174.050 176.117 -0.634 0.000 1.385 74 I CA -0.721 60.328 61.300 -0.419 0.000 1.004 74 I CB 1.789 39.590 38.000 -0.332 0.000 1.309 74 I HN 0.721 nan 8.210 nan 0.000 0.449 75 A N 5.595 128.111 122.820 -0.506 0.000 2.273 75 A HA 0.751 5.071 4.320 -0.000 0.000 0.315 75 A C -0.669 176.851 177.584 -0.106 0.000 1.256 75 A CA -0.406 51.426 52.037 -0.342 0.000 0.851 75 A CB 0.299 19.235 19.000 -0.106 0.000 1.172 75 A HN 0.848 nan 8.150 nan 0.000 0.508 76 C N 1.253 120.469 119.300 -0.141 0.000 2.779 76 C HA 0.774 5.234 4.460 -0.000 0.000 0.314 76 C C -0.441 174.713 174.990 0.273 0.000 1.231 76 C CA -1.290 57.724 59.018 -0.007 0.000 1.652 76 C CB 1.493 29.023 27.740 -0.352 0.000 2.198 76 C HN 0.739 nan 8.230 nan 0.000 0.483 77 N N 0.416 119.301 118.700 0.308 0.000 2.400 77 N HA 0.686 5.426 4.740 -0.000 0.000 0.288 77 N C 0.212 175.851 175.510 0.215 0.000 1.024 77 N CA 0.245 53.453 53.050 0.263 0.000 0.894 77 N CB 2.210 40.641 38.487 -0.094 0.000 1.173 77 N HN 1.118 nan 8.380 nan 0.000 0.487 78 G N 0.142 108.912 108.800 -0.049 0.000 3.253 78 G HA2 0.667 4.627 3.960 -0.000 0.000 0.175 78 G HA3 0.667 4.627 3.960 -0.000 0.000 0.175 78 G C -1.498 173.056 174.900 -0.577 0.000 1.098 78 G CA -0.369 44.465 45.100 -0.443 0.000 0.790 78 G HN 0.544 nan 8.290 nan 0.000 0.648 79 A N 0.166 122.540 122.820 -0.744 0.000 3.007 79 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 79 A C -0.116 177.121 177.584 -0.580 0.000 1.153 79 A CA -0.496 51.227 52.037 -0.522 0.000 0.780 79 A CB -0.204 18.626 19.000 -0.284 0.000 1.258 79 A HN 0.552 nan 8.150 nan 0.000 0.460 80 L N 2.044 122.825 121.223 -0.736 0.000 2.769 80 L HA 0.061 4.401 4.340 -0.000 0.000 0.293 80 L C 0.748 177.423 176.870 -0.326 0.000 1.224 80 L CA 1.233 55.765 54.840 -0.513 0.000 0.906 80 L CB -0.207 41.574 42.059 -0.464 0.000 1.193 80 L HN 0.903 nan 8.230 nan 0.000 0.488 81 S N 0.980 116.529 115.700 -0.252 0.000 2.586 81 S HA 0.706 5.176 4.470 -0.000 0.000 0.277 81 S C -0.266 174.249 174.600 -0.141 0.000 1.131 81 S CA -0.202 57.894 58.200 -0.173 0.000 0.848 81 S CB 1.996 65.098 63.200 -0.164 0.000 1.091 81 S HN 1.142 nan 8.310 nan 0.000 0.453 82 G N 0.556 109.294 108.800 -0.103 0.000 2.398 82 G HA2 0.318 4.278 3.960 -0.000 0.000 0.221 82 G HA3 0.318 4.278 3.960 -0.000 0.000 0.221 82 G C -0.300 174.561 174.900 -0.065 0.000 1.112 82 G CA -0.057 44.993 45.100 -0.084 0.000 0.823 82 G HN 1.210 nan 8.290 nan 0.000 0.487 83 Q N -0.522 119.244 119.800 -0.057 0.000 3.072 83 Q HA -0.157 4.183 4.340 -0.000 0.000 0.063 83 Q C 0.411 176.381 176.000 -0.050 0.000 1.624 83 Q CA 0.722 56.497 55.803 -0.046 0.000 0.332 83 Q CB 0.003 28.718 28.738 -0.038 0.000 0.594 83 Q HN 0.774 nan 8.270 nan 0.000 0.321 84 R N 2.515 122.987 120.500 -0.047 0.000 2.643 84 R HA 0.185 4.525 4.340 -0.000 0.000 0.270 84 R C 0.418 176.687 176.300 -0.053 0.000 1.061 84 R CA -0.256 55.815 56.100 -0.048 0.000 1.107 84 R CB 0.260 30.538 30.300 -0.038 0.000 0.999 84 R HN 0.571 nan 8.270 nan 0.000 0.460 85 D N 0.070 120.430 120.400 -0.067 0.000 2.506 85 D HA 0.032 4.672 4.640 -0.000 0.000 0.272 85 D C 1.227 177.442 176.300 -0.140 0.000 1.214 85 D CA -0.528 53.413 54.000 -0.099 0.000 1.067 85 D CB 0.925 41.654 40.800 -0.119 0.000 1.117 85 D HN 0.174 nan 8.370 nan 0.000 0.578 86 V N -0.149 119.605 119.914 -0.268 0.000 3.244 86 V HA -0.140 3.980 4.120 -0.000 0.000 0.273 86 V C 0.374 176.289 176.094 -0.300 0.000 1.180 86 V CA 1.323 63.414 62.300 -0.347 0.000 1.182 86 V CB -1.561 29.961 31.823 -0.501 0.000 0.796 86 V HN 0.449 nan 8.190 nan 0.000 0.543 87 Y N -0.700 119.582 120.300 -0.030 0.000 2.672 87 Y HA 0.471 5.021 4.550 -0.000 0.000 0.252 87 Y C 1.038 176.898 175.900 -0.065 0.000 1.132 87 Y CA -1.080 56.993 58.100 -0.045 0.000 1.228 87 Y CB -0.339 38.086 38.460 -0.058 0.000 1.310 87 Y HN 0.297 nan 8.280 nan 0.000 0.549 88 N N 1.220 119.951 118.700 0.053 0.000 2.862 88 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 88 N C -0.051 175.446 175.510 -0.021 0.000 1.116 88 N CA 0.550 53.600 53.050 0.001 0.000 0.727 88 N CB -0.601 37.884 38.487 -0.004 0.000 1.083 88 N HN 0.509 nan 8.380 nan 0.000 0.555 89 Q N -0.316 119.466 119.800 -0.029 0.000 2.870 89 Q HA 0.341 4.681 4.340 -0.000 0.000 0.189 89 Q C 1.292 177.250 176.000 -0.069 0.000 1.161 89 Q CA 0.831 56.595 55.803 -0.064 0.000 1.248 89 Q CB 0.225 28.889 28.738 -0.124 0.000 1.302 89 Q HN 0.380 nan 8.270 nan 0.000 0.693 90 A N -1.233 121.538 122.820 -0.082 0.000 2.141 90 A HA 0.110 4.430 4.320 -0.000 0.000 0.201 90 A C 1.093 178.619 177.584 -0.098 0.000 1.344 90 A CA 0.839 52.821 52.037 -0.092 0.000 0.971 90 A CB 0.290 19.233 19.000 -0.094 0.000 1.035 90 A HN 0.809 nan 8.150 nan 0.000 0.480 91 T N -1.063 113.438 114.554 -0.088 0.000 12.763 91 T HA -0.256 4.094 4.350 -0.000 0.000 0.419 91 T C 0.566 175.210 174.700 -0.094 0.000 1.443 91 T CA 1.920 63.980 62.100 -0.066 0.000 2.376 91 T CB -1.765 67.070 68.868 -0.054 0.000 2.832 91 T HN 0.812 nan 8.240 nan 0.000 0.739 92 V N 1.179 121.013 119.914 -0.134 0.000 2.630 92 V HA 0.725 4.845 4.120 -0.000 0.000 0.305 92 V C -0.616 175.311 176.094 -0.279 0.000 1.046 92 V CA -0.794 61.384 62.300 -0.203 0.000 0.934 92 V CB 1.785 33.512 31.823 -0.161 0.000 1.003 92 V HN 0.432 nan 8.190 nan 0.000 0.451 93 F N 4.767 124.298 119.950 -0.698 0.000 2.513 93 F HA 0.494 5.021 4.527 -0.000 0.000 0.358 93 F C 0.681 176.111 175.800 -0.616 0.000 1.118 93 F CA -0.824 56.709 58.000 -0.779 0.000 1.037 93 F CB 0.914 39.147 39.000 -1.278 0.000 1.276 93 F HN 0.525 nan 8.300 nan 0.000 0.446 94 R N 4.454 124.756 120.500 -0.330 0.000 2.325 94 R HA 0.610 4.950 4.340 -0.000 0.000 0.323 94 R C -0.309 176.011 176.300 0.033 0.000 1.177 94 R CA -0.425 55.622 56.100 -0.088 0.000 1.018 94 R CB 0.476 30.706 30.300 -0.117 0.000 1.070 94 R HN 0.532 nan 8.270 nan 0.000 0.495 95 A N 3.010 126.059 122.820 0.382 0.000 2.451 95 A HA 0.475 4.795 4.320 -0.000 0.000 0.266 95 A C 0.384 178.154 177.584 0.310 0.000 1.119 95 A CA -0.062 52.263 52.037 0.480 0.000 0.786 95 A CB 0.389 19.853 19.000 0.775 0.000 1.061 95 A HN 0.924 nan 8.150 nan 0.000 0.503 96 A N 2.506 125.442 122.820 0.193 0.000 3.068 96 A HA 0.881 5.201 4.320 -0.000 0.000 0.229 96 A C 0.744 178.425 177.584 0.161 0.000 1.561 96 A CA 0.235 52.354 52.037 0.136 0.000 0.876 96 A CB -0.243 18.791 19.000 0.057 0.000 1.700 96 A HN 2.704 nan 8.150 nan 0.000 0.535 97 S N -1.008 114.762 115.700 0.116 0.000 3.282 97 S HA -0.075 4.395 4.470 -0.000 0.000 0.856 97 S C -2.332 172.341 174.600 0.121 0.000 1.110 97 S CA 0.022 58.290 58.200 0.114 0.000 1.106 97 S CB -1.063 62.212 63.200 0.125 0.000 0.770 97 S HN 0.797 nan 8.310 nan 0.000 0.262 98 P HA 0.230 nan 4.420 nan 0.000 0.278 98 P C 1.268 178.623 177.300 0.092 0.000 1.270 98 P CA 0.966 64.112 63.100 0.076 0.000 0.800 98 P CB -0.033 31.699 31.700 0.053 0.000 1.142 99 V N -4.504 115.449 119.914 0.064 0.000 1.453 99 V HA -0.289 3.831 4.120 -0.000 0.000 0.040 99 V C 0.203 176.370 176.094 0.122 0.000 1.460 99 V CA 2.254 64.591 62.300 0.063 0.000 2.285 99 V CB -2.801 29.053 31.823 0.052 0.000 1.629 99 V HN 0.727 nan 8.190 nan 0.000 0.876 100 Y N 0.147 120.450 120.300 0.006 0.000 2.348 100 Y HA 0.645 5.195 4.550 -0.000 0.000 0.321 100 Y C -0.121 175.819 175.900 0.065 0.000 1.163 100 Y CA -0.566 57.549 58.100 0.025 0.000 1.070 100 Y CB 1.978 40.448 38.460 0.018 0.000 1.250 100 Y HN 0.161 nan 8.280 nan 0.000 0.425 101 Q N 2.584 122.412 119.800 0.047 0.000 2.063 101 Q HA 0.266 4.606 4.340 -0.000 0.000 0.258 101 Q C -0.627 175.425 176.000 0.087 0.000 0.855 101 Q CA -0.553 55.327 55.803 0.128 0.000 1.057 101 Q CB 0.890 29.668 28.738 0.066 0.000 1.267 101 Q HN 0.293 nan 8.270 nan 0.000 0.419 102 K N 1.105 121.527 120.400 0.037 0.000 2.117 102 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 102 K C 0.016 176.857 176.600 0.402 0.000 1.031 102 K CA -0.083 56.286 56.287 0.136 0.000 0.909 102 K CB 0.691 33.202 32.500 0.019 0.000 1.097 102 K HN -0.009 nan 8.250 nan 0.000 0.492 103 E N 0.134 120.550 120.200 0.359 0.000 2.404 103 E HA 0.570 4.920 4.350 -0.000 0.000 0.264 103 E C -0.818 175.992 176.600 0.349 0.000 0.946 103 E CA -0.645 55.953 56.400 0.329 0.000 0.806 103 E CB 1.194 30.959 29.700 0.109 0.000 1.334 103 E HN 0.470 nan 8.360 nan 0.000 0.429 104 F N -2.480 117.356 119.950 -0.189 0.000 2.952 104 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 104 F C -0.354 175.357 175.800 -0.148 0.000 1.137 104 F CA -1.162 56.641 58.000 -0.330 0.000 0.889 104 F CB 0.310 38.794 39.000 -0.860 0.000 1.335 104 F HN 0.154 nan 8.300 nan 0.000 0.449 105 K N 0.618 121.036 120.400 0.030 0.000 2.829 105 K HA 0.768 5.088 4.320 -0.000 0.000 0.302 105 K C -1.137 175.488 176.600 0.043 0.000 1.028 105 K CA -0.634 55.657 56.287 0.007 0.000 1.054 105 K CB 0.222 32.752 32.500 0.049 0.000 1.279 105 K HN 0.599 nan 8.250 nan 0.000 0.485 106 L N 0.309 121.587 121.223 0.091 0.000 2.466 106 L HA 0.288 4.628 4.340 -0.000 0.000 0.258 106 L C -1.242 175.811 176.870 0.307 0.000 0.973 106 L CA -1.277 53.647 54.840 0.141 0.000 0.826 106 L CB 1.685 43.761 42.059 0.028 0.000 1.372 106 L HN 0.766 nan 8.230 nan 0.000 0.409 107 Y N 1.970 122.277 120.300 0.012 0.000 2.548 107 Y HA -0.360 4.190 4.550 -0.000 0.000 0.064 107 Y C 0.523 176.441 175.900 0.029 0.000 1.730 107 Y CA 0.283 58.381 58.100 -0.004 0.000 1.387 107 Y CB -0.376 38.051 38.460 -0.054 0.000 2.032 107 Y HN 0.844 nan 8.280 nan 0.000 0.261 108 N N 3.284 121.945 118.700 -0.065 0.000 2.020 108 N HA -0.261 4.479 4.740 -0.000 0.000 0.199 108 N C 0.593 175.976 175.510 -0.211 0.000 1.059 108 N CA 2.574 55.549 53.050 -0.125 0.000 0.877 108 N CB -0.511 37.914 38.487 -0.103 0.000 1.078 108 N HN 0.856 nan 8.380 nan 0.000 0.452 109 Y N -0.517 119.457 120.300 -0.545 0.000 2.592 109 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 109 Y C 0.294 176.045 175.900 -0.249 0.000 1.129 109 Y CA 0.344 58.111 58.100 -0.556 0.000 1.124 109 Y CB -0.594 37.420 38.460 -0.744 0.000 2.786 109 Y HN 0.380 nan 8.280 nan 0.000 0.394 110 R N 1.382 121.635 120.500 -0.411 0.000 2.854 110 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 110 R C -0.903 175.164 176.300 -0.389 0.000 0.994 110 R CA 0.125 56.024 56.100 -0.335 0.000 0.945 110 R CB 1.139 31.261 30.300 -0.296 0.000 1.194 110 R HN 0.657 nan 8.270 nan 0.000 0.476 111 D N 3.489 123.763 120.400 -0.209 0.000 2.755 111 D HA -0.241 4.399 4.640 -0.000 0.000 0.227 111 D C -0.149 176.074 176.300 -0.128 0.000 1.211 111 D CA 1.356 55.266 54.000 -0.150 0.000 0.663 111 D CB -0.413 40.294 40.800 -0.155 0.000 0.983 111 D HN 0.647 nan 8.370 nan 0.000 0.407 112 M N -0.468 119.092 119.600 -0.066 0.000 6.010 112 M HA -0.092 4.388 4.480 -0.000 0.000 0.705 112 M C -1.505 174.827 176.300 0.053 0.000 2.508 112 M CA -0.138 55.190 55.300 0.045 0.000 0.140 112 M CB 0.180 32.907 32.600 0.211 0.000 2.401 112 M HN 0.022 nan 8.290 nan 0.000 0.750 113 K N 2.126 122.528 120.400 0.003 0.000 2.323 113 K HA 0.644 4.964 4.320 -0.000 0.000 0.259 113 K C -1.041 175.560 176.600 0.001 0.000 0.947 113 K CA 0.104 56.386 56.287 -0.009 0.000 0.819 113 K CB 1.476 33.951 32.500 -0.041 0.000 1.109 113 K HN 0.557 nan 8.250 nan 0.000 0.429 114 E N 2.061 122.266 120.200 0.008 0.000 2.449 114 E HA 0.129 4.479 4.350 -0.000 0.000 0.278 114 E C -1.245 175.366 176.600 0.018 0.000 0.992 114 E CA -0.998 55.413 56.400 0.017 0.000 0.807 114 E CB 1.442 31.160 29.700 0.030 0.000 1.350 114 E HN 0.484 nan 8.360 nan 0.000 0.462 115 E N 0.600 120.817 120.200 0.029 0.000 2.408 115 E HA 0.004 4.354 4.350 -0.000 0.000 0.259 115 E C -0.131 176.499 176.600 0.051 0.000 1.110 115 E CA 1.298 57.722 56.400 0.040 0.000 0.929 115 E CB 0.371 30.099 29.700 0.046 0.000 0.971 115 E HN 0.691 nan 8.360 nan 0.000 0.438 116 D N 1.246 121.690 120.400 0.073 0.000 2.439 116 D HA -0.345 4.295 4.640 -0.000 0.000 0.172 116 D C 0.728 177.071 176.300 0.073 0.000 1.026 116 D CA 1.876 55.934 54.000 0.097 0.000 1.043 116 D CB -1.640 39.198 40.800 0.063 0.000 1.098 116 D HN 0.691 nan 8.370 nan 0.000 0.467 117 M N -2.826 116.813 119.600 0.064 0.000 7.319 117 M HA -0.221 4.259 4.480 -0.000 0.000 0.345 117 M C 1.020 177.397 176.300 0.129 0.000 0.480 117 M CA 2.298 57.642 55.300 0.072 0.000 1.311 117 M CB -1.646 30.992 32.600 0.063 0.000 0.421 117 M HN 1.484 nan 8.290 nan 0.000 1.020 118 G N -0.951 107.960 108.800 0.185 0.000 2.462 118 G HA2 0.496 4.456 3.960 -0.000 0.000 0.424 118 G HA3 0.496 4.456 3.960 -0.000 0.000 0.424 118 G C -1.338 173.711 174.900 0.248 0.000 1.573 118 G CA -0.600 44.716 45.100 0.359 0.000 0.913 118 G HN 1.764 nan 8.290 nan 0.000 0.672 119 V N 0.582 120.649 119.914 0.255 0.000 2.697 119 V HA 0.690 4.810 4.120 -0.000 0.000 0.300 119 V C -0.039 176.080 176.094 0.040 0.000 1.115 119 V CA -0.967 61.421 62.300 0.147 0.000 0.912 119 V CB 1.668 33.589 31.823 0.163 0.000 1.024 119 V HN 1.146 nan 8.190 nan 0.000 0.431 120 V N 5.309 125.188 119.914 -0.058 0.000 2.448 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 120 V C -0.219 175.703 176.094 -0.287 0.000 1.025 120 V CA -0.513 61.653 62.300 -0.223 0.000 0.859 120 V CB 1.870 33.457 31.823 -0.394 0.000 0.988 120 V HN 0.750 nan 8.190 nan 0.000 0.431 121 I N 4.575 125.050 120.570 -0.158 0.000 2.377 121 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 121 I C -0.872 175.226 176.117 -0.032 0.000 0.987 121 I CA -0.509 60.776 61.300 -0.024 0.000 1.185 121 I CB 1.296 39.411 38.000 0.192 0.000 1.341 121 I HN 0.520 nan 8.210 nan 0.000 0.455 122 Y N 4.060 124.442 120.300 0.137 0.000 2.387 122 Y HA 0.209 4.759 4.550 -0.000 0.000 0.336 122 Y C 1.370 177.304 175.900 0.058 0.000 1.067 122 Y CA -0.611 57.559 58.100 0.116 0.000 1.114 122 Y CB 1.566 40.067 38.460 0.068 0.000 1.208 122 Y HN 0.582 nan 8.280 nan 0.000 0.458 123 N N 1.752 120.609 118.700 0.263 0.000 2.223 123 N HA -0.162 4.578 4.740 -0.000 0.000 0.185 123 N C -0.536 175.040 175.510 0.109 0.000 1.016 123 N CA 1.080 54.226 53.050 0.160 0.000 0.863 123 N CB 0.159 38.748 38.487 0.170 0.000 0.983 123 N HN 0.842 nan 8.380 nan 0.000 0.429 124 N N -1.110 117.604 118.700 0.022 0.000 3.227 124 N HA -0.021 4.719 4.740 -0.000 0.000 0.241 124 N C -0.709 174.699 175.510 -0.171 0.000 1.480 124 N CA -0.491 52.483 53.050 -0.125 0.000 0.886 124 N CB 0.173 38.500 38.487 -0.267 0.000 1.406 124 N HN -0.301 nan 8.380 nan 0.000 0.514 125 D N -0.196 120.084 120.400 -0.201 0.000 2.354 125 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 125 D C 0.715 176.827 176.300 -0.313 0.000 0.970 125 D CA 1.502 55.376 54.000 -0.211 0.000 0.905 125 D CB -0.071 40.629 40.800 -0.166 0.000 0.903 125 D HN 0.475 nan 8.370 nan 0.000 0.508 126 M N -1.510 117.830 119.600 -0.433 0.000 2.347 126 M HA 0.405 4.885 4.480 -0.000 0.000 0.302 126 M C 0.709 176.496 176.300 -0.856 0.000 1.051 126 M CA -0.047 54.804 55.300 -0.749 0.000 0.988 126 M CB 0.844 32.756 32.600 -1.147 0.000 1.475 126 M HN -0.103 nan 8.290 nan 0.000 0.530 127 A N 0.679 123.200 122.820 -0.500 0.000 2.704 127 A HA -0.211 4.109 4.320 -0.000 0.000 0.299 127 A C -0.186 177.326 177.584 -0.119 0.000 1.507 127 A CA 0.739 52.609 52.037 -0.279 0.000 0.776 127 A CB -2.537 16.245 19.000 -0.364 0.000 1.027 127 A HN 0.556 nan 8.150 nan 0.000 0.475 128 F N -0.748 119.198 119.950 -0.006 0.000 2.379 128 F HA 0.504 5.031 4.527 -0.000 0.000 0.332 128 F C -1.566 174.278 175.800 0.073 0.000 1.096 128 F CA -2.508 55.511 58.000 0.031 0.000 1.105 128 F CB 1.406 40.434 39.000 0.046 0.000 1.189 128 F HN 0.070 nan 8.300 nan 0.000 0.515 129 P HA 0.206 nan 4.420 nan 0.000 0.278 129 P C -0.012 177.477 177.300 0.315 0.000 1.266 129 P CA -0.271 62.965 63.100 0.227 0.000 0.807 129 P CB 0.939 32.714 31.700 0.125 0.000 1.094 130 T N -1.376 113.400 114.554 0.369 0.000 2.976 130 T HA -0.075 4.275 4.350 -0.000 0.000 0.257 130 T C 1.540 176.374 174.700 0.224 0.000 1.051 130 T CA 1.451 63.799 62.100 0.414 0.000 1.141 130 T CB -1.044 68.111 68.868 0.477 0.000 0.881 130 T HN 0.422 nan 8.240 nan 0.000 0.461 131 T N 3.188 117.836 114.554 0.155 0.000 2.624 131 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 131 T C -0.435 174.305 174.700 0.067 0.000 1.050 131 T CA 1.956 64.105 62.100 0.082 0.000 1.163 131 T CB -1.638 67.269 68.868 0.064 0.000 0.861 131 T HN 0.421 nan 8.240 nan 0.000 0.443 132 P HA -0.129 nan 4.420 nan 0.000 0.216 132 P C 1.499 178.798 177.300 -0.002 0.000 1.154 132 P CA 1.501 64.615 63.100 0.023 0.000 0.865 132 P CB -0.313 31.382 31.700 -0.009 0.000 0.789 133 T N 0.308 114.869 114.554 0.013 0.000 2.857 133 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 133 T C 1.819 176.523 174.700 0.006 0.000 1.048 133 T CA 0.674 62.740 62.100 -0.058 0.000 1.139 133 T CB -0.665 68.114 68.868 -0.149 0.000 0.874 133 T HN 0.061 nan 8.240 nan 0.000 0.455 134 L N 0.850 122.087 121.223 0.023 0.000 2.549 134 L HA -0.012 4.328 4.340 -0.000 0.000 0.230 134 L C 2.270 179.162 176.870 0.037 0.000 1.162 134 L CA 1.088 55.927 54.840 -0.000 0.000 0.834 134 L CB -0.345 41.671 42.059 -0.071 0.000 0.947 134 L HN 0.357 nan 8.230 nan 0.000 0.452 135 E N -0.797 119.447 120.200 0.074 0.000 2.372 135 E HA -0.054 4.296 4.350 -0.000 0.000 0.201 135 E C 1.889 178.588 176.600 0.165 0.000 0.938 135 E CA 0.037 56.547 56.400 0.183 0.000 0.944 135 E CB 0.259 30.097 29.700 0.230 0.000 0.937 135 E HN 0.227 nan 8.360 nan 0.000 0.495 136 L N 0.220 121.439 121.223 -0.007 0.000 2.131 136 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 136 L C 1.658 178.373 176.870 -0.257 0.000 1.092 136 L CA 1.643 56.376 54.840 -0.177 0.000 0.759 136 L CB -0.194 41.661 42.059 -0.341 0.000 0.903 136 L HN 0.014 nan 8.230 nan 0.000 0.435 137 F N -1.210 118.708 119.950 -0.054 0.000 2.220 137 F HA 0.077 4.604 4.527 -0.000 0.000 0.290 137 F C 2.470 178.268 175.800 -0.004 0.000 1.080 137 F CA 0.824 58.781 58.000 -0.071 0.000 1.318 137 F CB -0.800 38.106 39.000 -0.157 0.000 1.063 137 F HN 0.070 nan 8.300 nan 0.000 0.498 138 A N 0.411 123.371 122.820 0.233 0.000 1.971 138 A HA -0.290 4.030 4.320 -0.000 0.000 0.222 138 A C 2.301 180.123 177.584 0.396 0.000 1.182 138 A CA 2.239 54.414 52.037 0.230 0.000 0.649 138 A CB -1.280 17.726 19.000 0.010 0.000 0.818 138 A HN 0.371 nan 8.150 nan 0.000 0.458 139 A N -1.114 121.946 122.820 0.399 0.000 1.854 139 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 139 A C 1.934 179.576 177.584 0.097 0.000 1.192 139 A CA 1.357 53.552 52.037 0.263 0.000 0.611 139 A CB -0.457 18.592 19.000 0.081 0.000 0.832 139 A HN 0.419 nan 8.150 nan 0.000 0.442 140 E N -0.088 120.126 120.200 0.023 0.000 2.267 140 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 140 E C 1.918 178.508 176.600 -0.017 0.000 0.998 140 E CA 0.810 57.201 56.400 -0.015 0.000 0.830 140 E CB -0.262 29.418 29.700 -0.033 0.000 0.751 140 E HN 0.652 nan 8.360 nan 0.000 0.491 141 L N -0.064 121.137 121.223 -0.037 0.000 2.022 141 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 141 L C 2.530 179.299 176.870 -0.167 0.000 1.076 141 L CA 1.065 55.765 54.840 -0.233 0.000 0.749 141 L CB -0.540 41.134 42.059 -0.641 0.000 0.903 141 L HN 0.016 nan 8.230 nan 0.000 0.439 142 A N -0.566 122.278 122.820 0.040 0.000 2.032 142 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 142 A C 2.186 179.809 177.584 0.065 0.000 1.165 142 A CA 2.003 54.171 52.037 0.219 0.000 0.645 142 A CB -0.583 18.692 19.000 0.458 0.000 0.807 142 A HN 0.541 nan 8.150 nan 0.000 0.453 143 E N -0.187 120.026 120.200 0.021 0.000 2.006 143 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 143 E C 1.946 178.510 176.600 -0.060 0.000 0.993 143 E CA 1.028 57.418 56.400 -0.017 0.000 0.808 143 E CB -0.228 29.457 29.700 -0.025 0.000 0.764 143 E HN 0.596 nan 8.360 nan 0.000 0.449 144 L N 0.895 122.071 121.223 -0.079 0.000 2.042 144 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 144 L C 2.668 179.447 176.870 -0.151 0.000 1.076 144 L CA 1.317 56.097 54.840 -0.102 0.000 0.749 144 L CB -0.371 41.632 42.059 -0.093 0.000 0.893 144 L HN 0.100 nan 8.230 nan 0.000 0.432 145 K N 0.520 120.797 120.400 -0.204 0.000 2.281 145 K HA -0.234 4.085 4.320 -0.000 0.000 0.203 145 K C 1.840 178.270 176.600 -0.283 0.000 1.046 145 K CA 1.492 57.570 56.287 -0.349 0.000 0.938 145 K CB -0.076 32.071 32.500 -0.589 0.000 0.737 145 K HN 0.386 nan 8.250 nan 0.000 0.458 146 E N -0.356 119.748 120.200 -0.158 0.000 2.140 146 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 146 E C 1.766 178.313 176.600 -0.087 0.000 0.973 146 E CA 0.533 56.876 56.400 -0.094 0.000 0.829 146 E CB 0.021 29.700 29.700 -0.034 0.000 0.781 146 E HN 0.352 nan 8.360 nan 0.000 0.466 147 I N 1.183 121.697 120.570 -0.092 0.000 2.315 147 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 147 I C 2.269 178.321 176.117 -0.107 0.000 1.117 147 I CA 0.857 62.105 61.300 -0.087 0.000 1.404 147 I CB -0.269 37.681 38.000 -0.084 0.000 1.071 147 I HN 0.195 nan 8.210 nan 0.000 0.419 148 I N 0.027 120.518 120.570 -0.132 0.000 2.133 148 I HA -0.269 3.901 4.170 -0.000 0.000 0.238 148 I C 2.753 178.794 176.117 -0.127 0.000 1.074 148 I CA 1.227 62.438 61.300 -0.149 0.000 1.342 148 I CB -0.532 37.369 38.000 -0.165 0.000 1.053 148 I HN 0.109 nan 8.210 nan 0.000 0.404 149 S N 0.349 115.978 115.700 -0.117 0.000 2.420 149 S HA -0.148 4.322 4.470 -0.000 0.000 0.237 149 S C 1.970 176.536 174.600 -0.057 0.000 1.023 149 S CA 1.155 59.309 58.200 -0.078 0.000 0.991 149 S CB -0.225 62.937 63.200 -0.064 0.000 0.792 149 S HN 0.221 nan 8.310 nan 0.000 0.488 150 V N 1.932 121.807 119.914 -0.065 0.000 2.255 150 V HA -0.109 4.011 4.120 -0.000 0.000 0.243 150 V C 2.415 178.472 176.094 -0.062 0.000 1.038 150 V CA 1.877 64.145 62.300 -0.052 0.000 1.008 150 V CB -0.720 31.072 31.823 -0.052 0.000 0.645 150 V HN 0.597 nan 8.190 nan 0.000 0.449 151 N N 0.307 118.953 118.700 -0.091 0.000 2.166 151 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 151 N C 2.020 177.460 175.510 -0.115 0.000 1.019 151 N CA 1.853 54.834 53.050 -0.114 0.000 0.856 151 N CB 0.063 38.449 38.487 -0.168 0.000 0.993 151 N HN 0.771 nan 8.380 nan 0.000 0.426 152 Q N 0.140 119.870 119.800 -0.117 0.000 2.050 152 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 152 Q C 1.551 177.549 176.000 -0.003 0.000 0.980 152 Q CA 1.077 56.844 55.803 -0.060 0.000 0.840 152 Q CB -0.477 28.237 28.738 -0.041 0.000 0.898 152 Q HN 0.280 nan 8.270 nan 0.000 0.424 153 N N 1.222 119.913 118.700 -0.015 0.000 2.205 153 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 153 N C 1.732 177.243 175.510 0.001 0.000 1.015 153 N CA 1.375 54.424 53.050 -0.002 0.000 0.862 153 N CB -0.180 38.302 38.487 -0.008 0.000 0.986 153 N HN 0.446 nan 8.380 nan 0.000 0.429 154 A N 0.879 123.694 122.820 -0.007 0.000 2.178 154 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 154 A C 1.855 179.449 177.584 0.017 0.000 1.157 154 A CA 0.854 52.890 52.037 -0.002 0.000 0.689 154 A CB -0.098 18.894 19.000 -0.013 0.000 0.787 154 A HN 0.161 nan 8.150 nan 0.000 0.465 155 Q N -0.079 119.743 119.800 0.037 0.000 2.488 155 Q HA -0.040 4.300 4.340 -0.000 0.000 0.211 155 Q C 1.344 177.365 176.000 0.034 0.000 0.967 155 Q CA 1.072 56.913 55.803 0.065 0.000 0.926 155 Q CB -0.153 28.658 28.738 0.122 0.000 0.992 155 Q HN 0.745 nan 8.270 nan 0.000 0.506 156 K N -0.003 120.408 120.400 0.018 0.000 2.262 156 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 156 K C 0.716 177.314 176.600 -0.003 0.000 1.049 156 K CA 1.023 57.313 56.287 0.004 0.000 0.979 156 K CB 0.479 32.980 32.500 0.001 0.000 0.773 156 K HN 0.120 nan 8.250 nan 0.000 0.474 157 T N 0.892 115.445 114.554 -0.001 0.000 3.390 157 T HA 0.316 4.666 4.350 -0.000 0.000 0.315 157 T C -2.732 171.969 174.700 0.001 0.000 1.799 157 T CA -1.800 60.297 62.100 -0.005 0.000 1.553 157 T CB 0.800 69.662 68.868 -0.010 0.000 1.002 157 T HN -0.123 nan 8.240 nan 0.000 0.715 158 P HA 0.612 nan 4.420 nan 0.000 0.304 158 P C -0.602 176.707 177.300 0.013 0.000 1.365 158 P CA -0.732 62.377 63.100 0.015 0.000 0.935 158 P CB 2.015 33.724 31.700 0.015 0.000 1.091 159 V N 1.900 121.833 119.914 0.033 0.000 3.284 159 V HA -0.204 3.916 4.120 -0.000 0.000 0.470 159 V C -0.453 175.665 176.094 0.040 0.000 0.682 159 V CA 0.279 62.603 62.300 0.041 0.000 2.009 159 V CB -1.442 30.388 31.823 0.012 0.000 2.467 159 V HN 0.711 nan 8.190 nan 0.000 0.498 160 L N 6.565 127.845 121.223 0.095 0.000 2.404 160 L HA 0.701 5.041 4.340 -0.000 0.000 0.272 160 L C -0.316 176.659 176.870 0.175 0.000 0.980 160 L CA -0.647 54.244 54.840 0.085 0.000 0.836 160 L CB 1.544 43.628 42.059 0.041 0.000 1.238 160 L HN 0.701 nan 8.230 nan 0.000 0.408 161 I N 4.481 125.111 120.570 0.100 0.000 2.437 161 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 161 I C -0.010 176.171 176.117 0.107 0.000 0.984 161 I CA -0.694 60.668 61.300 0.104 0.000 1.214 161 I CB 1.734 39.754 38.000 0.033 0.000 1.365 161 I HN 0.548 nan 8.210 nan 0.000 0.469 162 R N 4.804 125.392 120.500 0.147 0.000 2.288 162 R HA 0.580 4.920 4.340 -0.000 0.000 0.326 162 R C -0.828 175.507 176.300 0.059 0.000 0.959 162 R CA -0.501 55.674 56.100 0.126 0.000 0.834 162 R CB 1.453 31.895 30.300 0.238 0.000 1.157 162 R HN 0.831 nan 8.270 nan 0.000 0.470 163 A N 4.474 127.309 122.820 0.025 0.000 2.910 163 A HA 0.052 4.372 4.320 -0.000 0.000 0.316 163 A C 0.804 178.429 177.584 0.068 0.000 1.493 163 A CA -0.509 51.537 52.037 0.014 0.000 1.150 163 A CB -0.201 18.789 19.000 -0.016 0.000 1.159 163 A HN 0.918 nan 8.150 nan 0.000 0.526 164 N N 1.457 120.204 118.700 0.078 0.000 2.334 164 N HA -0.134 4.606 4.740 -0.000 0.000 0.187 164 N C -0.755 174.809 175.510 0.090 0.000 1.016 164 N CA 1.601 54.699 53.050 0.080 0.000 0.879 164 N CB 0.099 38.632 38.487 0.076 0.000 0.965 164 N HN 0.539 nan 8.380 nan 0.000 0.438 165 D N -0.364 120.112 120.400 0.126 0.000 2.473 165 D HA 0.232 4.872 4.640 -0.000 0.000 0.253 165 D C -1.095 175.301 176.300 0.160 0.000 1.233 165 D CA -0.282 53.798 54.000 0.133 0.000 0.908 165 D CB 0.334 41.217 40.800 0.138 0.000 1.170 165 D HN 0.145 nan 8.370 nan 0.000 0.558 166 N N 2.381 121.149 118.700 0.113 0.000 3.229 166 N HA 0.046 4.786 4.740 -0.000 0.000 0.275 166 N C 0.711 176.267 175.510 0.076 0.000 1.225 166 N CA -0.263 52.847 53.050 0.101 0.000 1.119 166 N CB 0.936 39.466 38.487 0.072 0.000 1.392 166 N HN 0.285 nan 8.380 nan 0.000 0.520 167 N N 1.261 120.015 118.700 0.090 0.000 2.202 167 N HA -0.100 4.639 4.740 -0.000 0.000 0.191 167 N C 1.238 176.769 175.510 0.035 0.000 1.054 167 N CA 1.218 54.328 53.050 0.099 0.000 0.877 167 N CB 0.386 39.001 38.487 0.214 0.000 1.057 167 N HN 0.387 nan 8.380 nan 0.000 0.456 168 Q N 0.513 120.246 119.800 -0.112 0.000 2.490 168 Q HA 0.190 4.530 4.340 -0.000 0.000 0.190 168 Q C 0.827 176.674 176.000 -0.254 0.000 0.969 168 Q CA -0.234 55.414 55.803 -0.258 0.000 0.844 168 Q CB -0.403 27.963 28.738 -0.619 0.000 1.050 168 Q HN 0.338 nan 8.270 nan 0.000 0.601 169 L N 2.065 123.041 121.223 -0.412 0.000 2.476 169 L HA 0.154 4.494 4.340 -0.000 0.000 0.255 169 L C -0.215 176.612 176.870 -0.072 0.000 1.218 169 L CA 0.162 54.861 54.840 -0.236 0.000 0.819 169 L CB 1.010 42.883 42.059 -0.311 0.000 1.119 169 L HN 0.497 nan 8.230 nan 0.000 0.485 170 S N 2.137 117.861 115.700 0.040 0.000 2.541 170 S HA 0.468 4.938 4.470 -0.000 0.000 0.280 170 S C -0.396 174.326 174.600 0.203 0.000 1.112 170 S CA -0.973 57.316 58.200 0.148 0.000 0.925 170 S CB 1.475 64.719 63.200 0.073 0.000 1.067 170 S HN 0.559 nan 8.310 nan 0.000 0.479 171 L N 2.078 123.440 121.223 0.232 0.000 2.332 171 L HA 0.114 4.453 4.340 -0.000 0.000 0.219 171 L C 1.688 178.634 176.870 0.128 0.000 1.199 171 L CA 0.478 55.375 54.840 0.096 0.000 0.830 171 L CB -0.112 41.925 42.059 -0.037 0.000 1.192 171 L HN 1.129 nan 8.230 nan 0.000 0.571 172 K N -0.994 119.565 120.400 0.265 0.000 8.623 172 K HA -0.315 4.005 4.320 -0.000 0.000 0.494 172 K C 1.552 178.198 176.600 0.077 0.000 0.366 172 K CA 2.136 58.543 56.287 0.199 0.000 1.954 172 K CB -1.204 31.353 32.500 0.096 0.000 0.699 172 K HN 0.593 nan 8.250 nan 0.000 0.968 173 Q N 0.458 120.278 119.800 0.033 0.000 2.050 173 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 173 Q C 2.111 178.064 176.000 -0.078 0.000 0.980 173 Q CA 2.010 57.801 55.803 -0.020 0.000 0.840 173 Q CB -0.222 28.511 28.738 -0.010 0.000 0.898 173 Q HN 0.426 nan 8.270 nan 0.000 0.424 174 V N -0.065 119.798 119.914 -0.085 0.000 2.490 174 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 174 V C 1.856 177.748 176.094 -0.336 0.000 1.061 174 V CA 1.532 63.727 62.300 -0.175 0.000 1.064 174 V CB -0.851 30.890 31.823 -0.138 0.000 0.670 174 V HN 0.340 nan 8.190 nan 0.000 0.461 175 Y N 0.277 120.439 120.300 -0.229 0.000 2.497 175 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 175 Y C 1.104 176.377 175.900 -1.044 0.000 1.137 175 Y CA 0.619 58.416 58.100 -0.504 0.000 1.285 175 Y CB -0.135 38.142 38.460 -0.303 0.000 0.991 175 Y HN 0.345 nan 8.280 nan 0.000 0.556 176 N N 0.470 118.910 118.700 -0.434 0.000 3.301 176 N HA 0.086 4.826 4.740 -0.000 0.000 0.289 176 N C 0.524 175.908 175.510 -0.209 0.000 1.343 176 N CA -0.088 52.759 53.050 -0.337 0.000 1.136 176 N CB 0.512 38.921 38.487 -0.130 0.000 1.402 176 N HN 0.434 nan 8.380 nan 0.000 0.516 177 Q N -0.274 119.382 119.800 -0.239 0.000 2.439 177 Q HA 0.085 4.425 4.340 -0.000 0.000 0.193 177 Q C -0.300 175.728 176.000 0.047 0.000 0.724 177 Q CA -0.122 55.635 55.803 -0.077 0.000 0.919 177 Q CB 0.057 28.739 28.738 -0.093 0.000 1.289 177 Q HN 0.405 nan 8.270 nan 0.000 0.440 178 Y N 2.370 122.696 120.300 0.044 0.000 3.316 178 Y HA -0.362 4.188 4.550 -0.000 0.000 0.215 178 Y C 0.945 176.865 175.900 0.033 0.000 1.138 178 Y CA 0.615 58.747 58.100 0.054 0.000 1.303 178 Y CB -1.109 37.388 38.460 0.062 0.000 1.324 178 Y HN 0.514 nan 8.280 nan 0.000 0.605 179 E N -0.056 120.234 120.200 0.150 0.000 2.086 179 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 179 E C 2.174 178.829 176.600 0.091 0.000 1.012 179 E CA 1.099 57.554 56.400 0.092 0.000 0.812 179 E CB -0.662 29.070 29.700 0.053 0.000 0.743 179 E HN 0.547 nan 8.360 nan 0.000 0.453 180 G N 0.507 109.370 108.800 0.106 0.000 2.168 180 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 180 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 180 G C 0.771 175.702 174.900 0.051 0.000 0.977 180 G CA 0.540 45.689 45.100 0.081 0.000 0.659 180 G HN 0.293 nan 8.290 nan 0.000 0.533 181 N N 0.505 119.233 118.700 0.046 0.000 2.422 181 N HA 0.409 5.149 4.740 -0.000 0.000 0.181 181 N C 0.887 176.414 175.510 0.028 0.000 1.080 181 N CA 1.264 54.333 53.050 0.031 0.000 0.893 181 N CB 0.422 38.925 38.487 0.026 0.000 0.973 181 N HN 1.135 nan 8.380 nan 0.000 0.456 182 A N 0.720 123.560 122.820 0.033 0.000 2.601 182 A HA 0.502 4.822 4.320 -0.000 0.000 0.291 182 A C -2.619 174.986 177.584 0.036 0.000 1.075 182 A CA -1.014 51.040 52.037 0.028 0.000 0.671 182 A CB 0.801 19.813 19.000 0.020 0.000 1.277 182 A HN -0.143 nan 8.150 nan 0.000 0.417 183 P HA 0.244 nan 4.420 nan 0.000 0.269 183 P C -0.026 177.294 177.300 0.034 0.000 1.211 183 P CA 0.089 63.213 63.100 0.040 0.000 0.781 183 P CB 0.186 31.906 31.700 0.033 0.000 0.877 184 V N 2.787 122.724 119.914 0.038 0.000 2.740 184 V HA 0.087 4.207 4.120 -0.000 0.000 0.303 184 V C 0.935 177.023 176.094 -0.010 0.000 1.054 184 V CA 0.308 62.601 62.300 -0.012 0.000 1.106 184 V CB -0.247 31.541 31.823 -0.058 0.000 0.957 184 V HN 0.337 nan 8.190 nan 0.000 0.486 185 I N 4.196 124.755 120.570 -0.017 0.000 2.509 185 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 185 I C -1.034 175.136 176.117 0.088 0.000 1.020 185 I CA -0.383 60.934 61.300 0.028 0.000 1.088 185 I CB 2.111 40.117 38.000 0.010 0.000 1.267 185 I HN 0.531 nan 8.210 nan 0.000 0.430 186 F N 6.113 126.020 119.950 -0.072 0.000 2.434 186 F HA 0.725 5.252 4.527 -0.000 0.000 0.367 186 F C -0.275 175.513 175.800 -0.019 0.000 1.093 186 F CA -0.598 57.363 58.000 -0.065 0.000 1.085 186 F CB 0.834 39.800 39.000 -0.058 0.000 1.322 186 F HN 0.418 nan 8.300 nan 0.000 0.452 187 A N 3.489 126.169 122.820 -0.234 0.000 2.365 187 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 187 A C -0.711 176.773 177.584 -0.166 0.000 1.091 187 A CA -0.252 51.685 52.037 -0.166 0.000 0.763 187 A CB 0.891 19.847 19.000 -0.073 0.000 1.248 187 A HN 0.831 nan 8.150 nan 0.000 0.442 188 H N 0.015 118.942 119.070 -0.238 0.000 3.652 188 H HA 0.090 4.646 4.556 -0.000 0.000 0.262 188 H C 0.549 175.803 175.328 -0.122 0.000 1.104 188 H CA 0.885 56.812 56.048 -0.202 0.000 1.182 188 H CB -0.232 29.363 29.762 -0.278 0.000 1.756 188 H HN 1.025 nan 8.280 nan 0.000 0.867 189 E N -0.814 119.292 120.200 -0.156 0.000 5.171 189 E HA -0.350 4.000 4.350 -0.000 0.000 0.184 189 E C 1.361 177.830 176.600 -0.218 0.000 1.101 189 E CA 1.584 57.877 56.400 -0.178 0.000 2.026 189 E CB -1.510 28.079 29.700 -0.185 0.000 1.810 189 E HN 0.448 nan 8.360 nan 0.000 0.414 190 A N 0.760 123.348 122.820 -0.388 0.000 1.968 190 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 190 A C 1.214 178.739 177.584 -0.099 0.000 1.169 190 A CA 0.872 52.742 52.037 -0.278 0.000 0.638 190 A CB -0.226 18.530 19.000 -0.406 0.000 0.812 190 A HN 0.231 nan 8.150 nan 0.000 0.446 191 L N 1.133 122.323 121.223 -0.056 0.000 2.473 191 L HA 0.231 4.571 4.340 -0.000 0.000 0.268 191 L C 0.260 177.142 176.870 0.019 0.000 1.215 191 L CA -0.240 54.615 54.840 0.025 0.000 0.823 191 L CB 0.249 42.343 42.059 0.058 0.000 1.099 191 L HN 0.583 nan 8.230 nan 0.000 0.483 192 D N -0.892 119.534 120.400 0.044 0.000 2.744 192 D HA 0.064 4.704 4.640 -0.000 0.000 0.304 192 D C 0.010 176.334 176.300 0.041 0.000 1.179 192 D CA -0.457 53.562 54.000 0.030 0.000 1.024 192 D CB 1.410 42.220 40.800 0.017 0.000 1.453 192 D HN 0.377 nan 8.370 nan 0.000 0.529 193 S N -0.965 114.750 115.700 0.026 0.000 3.077 193 S HA -0.001 4.469 4.470 -0.000 0.000 0.244 193 S C -0.336 174.277 174.600 0.022 0.000 1.013 193 S CA 0.336 58.550 58.200 0.022 0.000 1.121 193 S CB -0.860 62.347 63.200 0.012 0.000 0.847 193 S HN 0.412 nan 8.310 nan 0.000 0.514 194 D N -0.061 120.359 120.400 0.035 0.000 2.912 194 D HA 0.021 4.661 4.640 -0.000 0.000 0.297 194 D C 0.073 176.404 176.300 0.052 0.000 1.636 194 D CA 0.335 54.356 54.000 0.034 0.000 0.868 194 D CB 0.114 40.932 40.800 0.030 0.000 1.484 194 D HN 0.554 nan 8.370 nan 0.000 0.423 195 S N 0.247 115.990 115.700 0.072 0.000 2.562 195 S HA 0.516 4.986 4.470 -0.000 0.000 0.246 195 S C 0.284 174.944 174.600 0.099 0.000 1.056 195 S CA -0.266 57.993 58.200 0.099 0.000 1.042 195 S CB 0.196 63.477 63.200 0.134 0.000 0.822 195 S HN 0.184 nan 8.310 nan 0.000 0.465 196 I N 0.482 121.085 120.570 0.055 0.000 2.744 196 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 196 I C -1.458 174.647 176.117 -0.020 0.000 1.530 196 I CA -0.195 61.110 61.300 0.009 0.000 1.064 196 I CB 2.373 40.363 38.000 -0.017 0.000 1.429 196 I HN 0.280 nan 8.210 nan 0.000 0.425 197 E N 5.119 125.300 120.200 -0.032 0.000 2.308 197 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 197 E C -1.902 174.555 176.600 -0.237 0.000 0.890 197 E CA -0.606 55.685 56.400 -0.182 0.000 0.754 197 E CB 2.631 32.229 29.700 -0.169 0.000 1.207 197 E HN 0.264 nan 8.360 nan 0.000 0.426 198 V N 4.759 124.431 119.914 -0.403 0.000 2.448 198 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 198 V C -0.928 174.924 176.094 -0.404 0.000 1.025 198 V CA -0.535 61.624 62.300 -0.235 0.000 0.859 198 V CB 0.724 32.480 31.823 -0.111 0.000 0.988 198 V HN 0.525 nan 8.190 nan 0.000 0.431 199 F N 2.414 122.359 119.950 -0.008 0.000 2.561 199 F HA 0.599 5.126 4.527 -0.000 0.000 0.321 199 F C 0.363 176.158 175.800 -0.007 0.000 1.065 199 F CA -1.042 56.954 58.000 -0.007 0.000 0.934 199 F CB 1.732 40.727 39.000 -0.007 0.000 1.215 199 F HN 0.212 nan 8.300 nan 0.000 0.471 200 K N 0.641 121.152 120.400 0.186 0.000 2.183 200 K HA 0.449 4.769 4.320 -0.000 0.000 0.274 200 K C -0.189 176.467 176.600 0.092 0.000 1.009 200 K CA -0.301 56.047 56.287 0.102 0.000 0.888 200 K CB 1.539 34.077 32.500 0.063 0.000 1.078 200 K HN 0.681 nan 8.250 nan 0.000 0.459 201 T N 0.525 115.115 114.554 0.059 0.000 3.111 201 T HA -0.028 4.322 4.350 -0.000 0.000 0.284 201 T C -0.392 174.322 174.700 0.023 0.000 0.983 201 T CA -0.352 61.768 62.100 0.033 0.000 0.900 201 T CB 0.031 68.909 68.868 0.018 0.000 1.132 201 T HN 0.675 nan 8.240 nan 0.000 0.531 202 D N 2.183 122.601 120.400 0.029 0.000 2.434 202 D HA 0.221 4.861 4.640 -0.000 0.000 0.252 202 D C -0.149 176.167 176.300 0.027 0.000 1.185 202 D CA -0.137 53.881 54.000 0.029 0.000 0.886 202 D CB 1.048 41.868 40.800 0.032 0.000 1.148 202 D HN 0.188 nan 8.370 nan 0.000 0.483 203 A N 4.915 127.750 122.820 0.025 0.000 2.252 203 A HA 0.425 4.745 4.320 -0.000 0.000 0.309 203 A C -1.951 175.651 177.584 0.030 0.000 1.285 203 A CA -1.374 50.672 52.037 0.015 0.000 0.900 203 A CB 0.251 19.250 19.000 -0.002 0.000 1.157 203 A HN 0.554 nan 8.150 nan 0.000 0.536 204 P HA -0.203 nan 4.420 nan 0.000 0.266 204 P C -0.882 176.455 177.300 0.060 0.000 1.162 204 P CA 0.754 63.885 63.100 0.051 0.000 0.758 204 P CB 0.181 31.898 31.700 0.028 0.000 0.774 205 Y N 3.410 123.702 120.300 -0.013 0.000 2.452 205 Y HA 0.294 4.844 4.550 -0.000 0.000 0.348 205 Y C 1.071 176.961 175.900 -0.017 0.000 0.985 205 Y CA -0.035 58.056 58.100 -0.016 0.000 1.214 205 Y CB 0.532 38.982 38.460 -0.016 0.000 1.136 205 Y HN 0.198 nan 8.280 nan 0.000 0.523 206 V N 2.872 122.593 119.914 -0.321 0.000 3.276 206 V HA 0.125 4.245 4.120 -0.000 0.000 0.319 206 V C 0.830 176.737 176.094 -0.311 0.000 1.476 206 V CA 0.158 62.340 62.300 -0.196 0.000 1.097 206 V CB -0.355 31.400 31.823 -0.113 0.000 0.988 206 V HN 0.598 nan 8.190 nan 0.000 0.473 207 V N 0.907 120.411 119.914 -0.683 0.000 2.469 207 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 207 V C 2.312 178.271 176.094 -0.224 0.000 1.064 207 V CA 2.739 64.724 62.300 -0.524 0.000 1.066 207 V CB -0.503 30.846 31.823 -0.790 0.000 0.667 207 V HN 0.631 nan 8.190 nan 0.000 0.461 208 D N -0.846 119.502 120.400 -0.086 0.000 2.349 208 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 208 D C 2.065 178.368 176.300 0.006 0.000 1.016 208 D CA 0.485 54.509 54.000 0.040 0.000 0.870 208 D CB 0.229 41.133 40.800 0.173 0.000 0.917 208 D HN 0.468 nan 8.370 nan 0.000 0.524 209 K N -0.026 120.361 120.400 -0.022 0.000 2.202 209 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 209 K C 2.172 178.750 176.600 -0.037 0.000 1.051 209 K CA 0.063 56.339 56.287 -0.018 0.000 0.977 209 K CB 0.384 32.874 32.500 -0.017 0.000 0.792 209 K HN 0.027 nan 8.250 nan 0.000 0.469 210 L N 1.222 122.405 121.223 -0.066 0.000 2.046 210 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 210 L C 2.145 178.977 176.870 -0.063 0.000 1.077 210 L CA 1.187 55.983 54.840 -0.073 0.000 0.747 210 L CB -0.484 41.512 42.059 -0.106 0.000 0.896 210 L HN 0.212 nan 8.230 nan 0.000 0.432 211 N N -0.078 118.583 118.700 -0.065 0.000 2.149 211 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 211 N C 1.771 177.261 175.510 -0.033 0.000 1.019 211 N CA 1.313 54.328 53.050 -0.057 0.000 0.857 211 N CB -0.024 38.434 38.487 -0.048 0.000 0.997 211 N HN 0.319 nan 8.380 nan 0.000 0.426 212 A N -0.121 122.687 122.820 -0.021 0.000 1.898 212 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 212 A C 2.129 179.716 177.584 0.004 0.000 1.181 212 A CA 1.088 53.122 52.037 -0.005 0.000 0.620 212 A CB -0.563 18.436 19.000 -0.000 0.000 0.819 212 A HN 0.320 nan 8.150 nan 0.000 0.442 213 Q N -0.178 119.620 119.800 -0.003 0.000 2.123 213 Q HA -0.142 4.198 4.340 -0.000 0.000 0.199 213 Q C 2.086 178.099 176.000 0.022 0.000 0.966 213 Q CA 1.604 57.412 55.803 0.008 0.000 0.845 213 Q CB -0.222 28.513 28.738 -0.005 0.000 0.907 213 Q HN 0.756 nan 8.270 nan 0.000 0.439 214 K N 0.357 120.758 120.400 0.002 0.000 2.009 214 K HA -0.169 4.150 4.320 -0.000 0.000 0.210 214 K C 1.703 178.344 176.600 0.069 0.000 1.049 214 K CA 1.465 57.758 56.287 0.011 0.000 0.929 214 K CB -0.011 32.464 32.500 -0.043 0.000 0.714 214 K HN 0.166 nan 8.250 nan 0.000 0.440 215 N N 0.711 119.437 118.700 0.043 0.000 2.094 215 N HA -0.212 4.528 4.740 -0.000 0.000 0.191 215 N C 1.703 177.287 175.510 0.123 0.000 1.023 215 N CA 1.476 54.572 53.050 0.077 0.000 0.857 215 N CB -0.424 38.082 38.487 0.032 0.000 1.013 215 N HN 0.324 nan 8.380 nan 0.000 0.426 216 A N 1.079 123.946 122.820 0.078 0.000 1.835 216 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 216 A C 2.560 180.194 177.584 0.083 0.000 1.199 216 A CA 1.739 53.817 52.037 0.067 0.000 0.615 216 A CB -1.040 17.989 19.000 0.048 0.000 0.838 216 A HN 0.095 nan 8.150 nan 0.000 0.444 217 V N -1.075 118.903 119.914 0.105 0.000 2.370 217 V HA -0.306 3.814 4.120 -0.000 0.000 0.252 217 V C 2.238 178.367 176.094 0.059 0.000 1.068 217 V CA 2.036 64.424 62.300 0.148 0.000 1.061 217 V CB -0.980 30.946 31.823 0.172 0.000 0.656 217 V HN 0.798 nan 8.190 nan 0.000 0.455 218 W N 1.193 122.436 121.300 -0.095 0.000 2.378 218 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 218 W C 2.369 178.772 176.519 -0.194 0.000 1.197 218 W CA 1.822 59.080 57.345 -0.146 0.000 1.304 218 W CB -0.329 29.092 29.460 -0.066 0.000 1.148 218 W HN 0.375 nan 8.180 nan 0.000 0.494 219 N N 0.903 119.622 118.700 0.030 0.000 2.069 219 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 219 N C 1.528 176.916 175.510 -0.203 0.000 1.031 219 N CA 1.989 54.992 53.050 -0.079 0.000 0.852 219 N CB -1.091 37.403 38.487 0.013 0.000 1.018 219 N HN 0.346 nan 8.380 nan 0.000 0.423 220 E N 0.235 120.330 120.200 -0.175 0.000 2.108 220 E HA -0.266 4.083 4.350 -0.000 0.000 0.203 220 E C 1.869 178.206 176.600 -0.438 0.000 1.022 220 E CA 1.647 57.933 56.400 -0.189 0.000 0.823 220 E CB -0.079 29.586 29.700 -0.057 0.000 0.744 220 E HN 0.188 nan 8.360 nan 0.000 0.456 221 M N -0.516 118.579 119.600 -0.842 0.000 2.064 221 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 221 M C 1.878 177.822 176.300 -0.593 0.000 1.073 221 M CA 1.514 56.199 55.300 -1.025 0.000 1.124 221 M CB -0.174 31.648 32.600 -1.297 0.000 1.326 221 M HN 0.146 nan 8.290 nan 0.000 0.410 222 M N -0.328 118.889 119.600 -0.638 0.000 2.082 222 M HA -0.188 4.292 4.480 -0.000 0.000 0.258 222 M C 2.147 178.282 176.300 -0.275 0.000 1.069 222 M CA 2.149 57.168 55.300 -0.469 0.000 1.102 222 M CB -2.254 30.119 32.600 -0.378 0.000 1.336 222 M HN 0.315 nan 8.290 nan 0.000 0.404 223 T N 0.265 114.702 114.554 -0.194 0.000 2.803 223 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 223 T C 1.391 176.062 174.700 -0.048 0.000 1.052 223 T CA 0.913 62.951 62.100 -0.104 0.000 1.136 223 T CB -0.569 68.268 68.868 -0.052 0.000 0.864 223 T HN 0.277 nan 8.240 nan 0.000 0.467 224 F N 3.017 122.859 119.950 -0.181 0.000 2.667 224 F HA -0.024 4.503 4.527 -0.000 0.000 0.295 224 F C 1.016 176.808 175.800 -0.012 0.000 1.185 224 F CA 0.422 58.384 58.000 -0.063 0.000 1.479 224 F CB -0.204 38.732 39.000 -0.106 0.000 1.116 224 F HN 0.092 nan 8.300 nan 0.000 0.606 225 K N 0.226 120.517 120.400 -0.183 0.000 3.118 225 K HA 0.150 4.470 4.320 -0.000 0.000 0.199 225 K C -0.492 175.882 176.600 -0.376 0.000 1.379 225 K CA -0.466 55.630 56.287 -0.318 0.000 0.742 225 K CB -1.522 30.669 32.500 -0.515 0.000 1.201 225 K HN 0.148 nan 8.250 nan 0.000 0.499 226 L N 1.001 122.032 121.223 -0.321 0.000 3.181 226 L HA -0.309 4.031 4.340 -0.000 0.000 0.569 226 L C -0.579 176.081 176.870 -0.349 0.000 1.002 226 L CA 1.322 55.930 54.840 -0.386 0.000 1.276 226 L CB -0.115 41.528 42.059 -0.693 0.000 1.285 226 L HN 0.785 nan 8.230 nan 0.000 0.642 227 Q N 2.142 121.787 119.800 -0.259 0.000 1.695 227 Q HA 0.252 4.592 4.340 -0.000 0.000 0.146 227 Q C 0.612 176.508 176.000 -0.173 0.000 0.477 227 Q CA 0.786 56.439 55.803 -0.249 0.000 0.781 227 Q CB -0.196 28.386 28.738 -0.261 0.000 0.877 227 Q HN 0.791 nan 8.270 nan 0.000 0.227 248 E N 1.547 121.757 120.200 0.017 0.000 2.051 248 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 248 E C 1.285 177.896 176.600 0.018 0.000 0.991 248 E CA 1.408 57.822 56.400 0.023 0.000 0.799 248 E CB 0.311 30.023 29.700 0.021 0.000 0.748 248 E HN 0.509 nan 8.360 nan 0.000 0.449 249 Q N 0.272 120.079 119.800 0.012 0.000 2.002 249 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 249 Q C 2.345 178.343 176.000 -0.004 0.000 0.988 249 Q CA 1.520 57.328 55.803 0.009 0.000 0.843 249 Q CB -0.254 28.490 28.738 0.010 0.000 0.908 249 Q HN 0.369 nan 8.270 nan 0.000 0.420 250 I N 1.304 121.863 120.570 -0.018 0.000 2.264 250 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 250 I C 1.659 177.732 176.117 -0.073 0.000 1.111 250 I CA 1.561 62.830 61.300 -0.051 0.000 1.382 250 I CB -0.814 37.150 38.000 -0.059 0.000 1.060 250 I HN 0.284 nan 8.210 nan 0.000 0.418 251 D N -0.137 120.243 120.400 -0.034 0.000 2.355 251 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 251 D C 2.229 178.576 176.300 0.078 0.000 1.010 251 D CA 0.906 54.897 54.000 -0.015 0.000 0.875 251 D CB 0.533 41.361 40.800 0.046 0.000 0.966 251 D HN 0.314 nan 8.370 nan 0.000 0.512 252 S N -0.228 115.507 115.700 0.059 0.000 2.428 252 S HA -0.051 4.419 4.470 -0.000 0.000 0.230 252 S C 2.055 176.687 174.600 0.053 0.000 1.014 252 S CA 0.734 58.974 58.200 0.067 0.000 0.957 252 S CB 0.043 63.266 63.200 0.039 0.000 0.784 252 S HN -0.052 nan 8.310 nan 0.000 0.499 253 S N 1.887 117.602 115.700 0.024 0.000 2.368 253 S HA 0.088 4.558 4.470 -0.000 0.000 0.224 253 S C 2.110 176.747 174.600 0.060 0.000 1.029 253 S CA 1.086 59.283 58.200 -0.005 0.000 0.988 253 S CB -1.050 62.131 63.200 -0.032 0.000 0.838 253 S HN 0.743 nan 8.310 nan 0.000 0.462 254 G N 1.068 109.918 108.800 0.084 0.000 2.421 254 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 254 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 254 G C 1.352 176.549 174.900 0.495 0.000 1.143 254 G CA 1.110 46.340 45.100 0.217 0.000 0.784 254 G HN 0.461 nan 8.290 nan 0.000 0.541 255 T N 1.140 115.935 114.554 0.403 0.000 2.869 255 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 255 T C 2.511 177.329 174.700 0.196 0.000 1.082 255 T CA 1.085 63.398 62.100 0.355 0.000 1.123 255 T CB -0.154 68.844 68.868 0.215 0.000 0.856 255 T HN 0.087 nan 8.240 nan 0.000 0.499 256 V N 0.747 120.737 119.914 0.126 0.000 2.287 256 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 256 V C 2.021 178.062 176.094 -0.090 0.000 1.053 256 V CA 1.778 64.036 62.300 -0.071 0.000 1.027 256 V CB -0.701 30.958 31.823 -0.273 0.000 0.646 256 V HN 0.465 nan 8.190 nan 0.000 0.447 257 F N -1.067 118.950 119.950 0.113 0.000 2.187 257 F HA -0.036 4.491 4.527 -0.000 0.000 0.295 257 F C 2.207 177.932 175.800 -0.125 0.000 1.091 257 F CA 0.933 59.000 58.000 0.112 0.000 1.308 257 F CB -0.750 38.513 39.000 0.439 0.000 1.030 257 F HN 0.021 nan 8.300 nan 0.000 0.487 258 L N 1.422 122.771 121.223 0.211 0.000 1.989 258 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 258 L C 2.392 179.129 176.870 -0.221 0.000 1.071 258 L CA 2.107 56.828 54.840 -0.197 0.000 0.749 258 L CB -0.989 41.127 42.059 0.095 0.000 0.890 258 L HN 0.266 nan 8.230 nan 0.000 0.431 259 K N -0.286 120.061 120.400 -0.088 0.000 2.049 259 K HA -0.295 4.025 4.320 -0.000 0.000 0.219 259 K C 2.190 178.723 176.600 -0.110 0.000 1.056 259 K CA 2.455 58.685 56.287 -0.095 0.000 0.946 259 K CB -0.363 32.103 32.500 -0.057 0.000 0.723 259 K HN 0.422 nan 8.250 nan 0.000 0.453 260 S N 0.192 115.837 115.700 -0.092 0.000 2.482 260 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 260 S C 1.851 176.406 174.600 -0.076 0.000 1.048 260 S CA 2.237 60.410 58.200 -0.044 0.000 1.158 260 S CB -0.346 62.854 63.200 0.001 0.000 1.130 260 S HN 0.477 nan 8.310 nan 0.000 0.413 261 R N 1.360 121.764 120.500 -0.160 0.000 2.178 261 R HA -0.123 4.217 4.340 -0.000 0.000 0.257 261 R C 2.339 178.488 176.300 -0.252 0.000 1.163 261 R CA 2.002 57.976 56.100 -0.209 0.000 0.981 261 R CB -0.797 29.117 30.300 -0.642 0.000 0.878 261 R HN 0.654 nan 8.270 nan 0.000 0.454 262 E N 0.609 120.632 120.200 -0.295 0.000 2.006 262 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 262 E C 1.920 178.462 176.600 -0.097 0.000 0.993 262 E CA 1.435 57.700 56.400 -0.226 0.000 0.808 262 E CB -0.020 29.545 29.700 -0.225 0.000 0.764 262 E HN 0.585 nan 8.360 nan 0.000 0.449 263 E N 0.581 120.740 120.200 -0.068 0.000 2.160 263 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 263 E C 1.926 178.539 176.600 0.022 0.000 0.991 263 E CA 1.021 57.411 56.400 -0.016 0.000 0.810 263 E CB -0.257 29.438 29.700 -0.009 0.000 0.742 263 E HN 0.237 nan 8.360 nan 0.000 0.466 264 A N 2.460 125.296 122.820 0.027 0.000 1.829 264 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 264 A C 2.685 180.311 177.584 0.069 0.000 1.207 264 A CA 1.834 53.908 52.037 0.063 0.000 0.622 264 A CB -1.478 17.578 19.000 0.093 0.000 0.846 264 A HN 0.735 nan 8.150 nan 0.000 0.447 265 C N -0.206 119.169 119.300 0.124 0.000 2.385 265 C HA -0.083 4.377 4.460 -0.000 0.000 0.306 265 C C 2.119 177.127 174.990 0.030 0.000 1.433 265 C CA 1.244 60.328 59.018 0.110 0.000 1.796 265 C CB -2.059 25.891 27.740 0.350 0.000 1.749 265 C HN 0.708 nan 8.230 nan 0.000 0.565 266 E N 1.038 121.255 120.200 0.028 0.000 2.152 266 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 266 E C 2.145 178.755 176.600 0.017 0.000 0.983 266 E CA 0.911 57.321 56.400 0.017 0.000 0.818 266 E CB 0.056 29.768 29.700 0.021 0.000 0.758 266 E HN 0.761 nan 8.360 nan 0.000 0.467 267 K N 0.813 121.234 120.400 0.034 0.000 1.974 267 K HA -0.072 4.248 4.320 -0.000 0.000 0.211 267 K C 2.291 178.884 176.600 -0.012 0.000 1.039 267 K CA 1.212 57.517 56.287 0.029 0.000 0.947 267 K CB -0.461 32.107 32.500 0.112 0.000 0.735 267 K HN 0.129 nan 8.250 nan 0.000 0.441 268 I N 2.048 122.601 120.570 -0.028 0.000 2.381 268 I HA -0.363 3.807 4.170 -0.000 0.000 0.255 268 I C 1.979 178.054 176.117 -0.070 0.000 1.140 268 I CA 1.315 62.572 61.300 -0.073 0.000 1.404 268 I CB -0.127 37.736 38.000 -0.229 0.000 1.075 268 I HN 0.300 nan 8.210 nan 0.000 0.433 269 N N 1.488 120.155 118.700 -0.054 0.000 2.166 269 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 269 N C 0.592 176.092 175.510 -0.017 0.000 1.019 269 N CA 1.103 54.134 53.050 -0.031 0.000 0.856 269 N CB -0.081 38.398 38.487 -0.014 0.000 0.993 269 N HN 0.548 nan 8.380 nan 0.000 0.426 270 E N 0.481 120.661 120.200 -0.033 0.000 2.452 270 E HA 0.013 4.363 4.350 -0.000 0.000 0.293 270 E C -0.143 176.379 176.600 -0.130 0.000 1.535 270 E CA -0.062 56.308 56.400 -0.050 0.000 1.816 270 E CB 0.057 29.729 29.700 -0.047 0.000 1.494 270 E HN 0.155 nan 8.360 nan 0.000 0.464 271 L N -1.111 120.026 121.223 -0.144 0.000 3.483 271 L HA 0.142 4.482 4.340 -0.000 0.000 0.327 271 L C -0.290 176.450 176.870 -0.217 0.000 1.318 271 L CA 0.169 54.835 54.840 -0.290 0.000 0.979 271 L CB -0.124 41.883 42.059 -0.087 0.000 1.404 271 L HN 0.367 nan 8.230 nan 0.000 0.615 272 Y N -2.502 117.832 120.300 0.056 0.000 3.294 272 Y HA -0.315 4.235 4.550 -0.000 0.000 0.430 272 Y C 1.316 177.241 175.900 0.041 0.000 1.338 272 Y CA 0.295 58.428 58.100 0.055 0.000 2.150 272 Y CB -1.666 36.843 38.460 0.082 0.000 0.891 272 Y HN 0.390 nan 8.280 nan 0.000 0.462 273 G N 0.277 109.179 108.800 0.170 0.000 2.525 273 G HA2 0.562 4.522 3.960 -0.000 0.000 0.287 273 G HA3 0.562 4.522 3.960 -0.000 0.000 0.287 273 G C 0.381 175.288 174.900 0.013 0.000 1.350 273 G CA 0.035 45.166 45.100 0.053 0.000 1.039 273 G HN 0.117 nan 8.290 nan 0.000 0.513 274 L N -1.122 120.085 121.223 -0.026 0.000 2.806 274 L HA 0.275 4.615 4.340 -0.000 0.000 0.203 274 L C 0.049 176.905 176.870 -0.023 0.000 1.435 274 L CA -0.404 54.427 54.840 -0.015 0.000 2.687 274 L CB 0.056 42.113 42.059 -0.005 0.000 2.525 274 L HN 0.632 nan 8.230 nan 0.000 0.963 275 N N 0.696 119.398 118.700 0.003 0.000 2.614 275 N HA -0.160 4.580 4.740 -0.000 0.000 0.276 275 N C -0.072 175.492 175.510 0.089 0.000 1.119 275 N CA 0.886 53.977 53.050 0.068 0.000 0.742 275 N CB -1.384 37.128 38.487 0.042 0.000 0.900 275 N HN 0.374 nan 8.380 nan 0.000 0.549 276 V N -0.638 119.303 119.914 0.044 0.000 3.635 276 V HA 0.077 4.197 4.120 -0.000 0.000 0.266 276 V C 1.707 177.779 176.094 -0.037 0.000 1.316 276 V CA 1.438 63.743 62.300 0.009 0.000 1.060 276 V CB 0.196 32.016 31.823 -0.006 0.000 0.820 276 V HN 0.508 nan 8.190 nan 0.000 0.447 277 K N 0.767 121.145 120.400 -0.037 0.000 2.284 277 K HA 0.299 4.619 4.320 -0.000 0.000 0.198 277 K C 1.453 177.940 176.600 -0.188 0.000 1.048 277 K CA 1.427 57.657 56.287 -0.096 0.000 0.987 277 K CB -0.857 31.608 32.500 -0.057 0.000 0.800 277 K HN 0.526 nan 8.250 nan 0.000 0.486 278 V N -1.183 118.599 119.914 -0.221 0.000 0.653 278 V HA -0.549 3.571 4.120 -0.000 0.000 0.092 278 V C 0.659 176.596 176.094 -0.263 0.000 1.285 278 V CA 2.199 64.219 62.300 -0.466 0.000 3.217 278 V CB -2.390 28.892 31.823 -0.902 0.000 0.450 278 V HN 0.990 nan 8.190 nan 0.000 0.444 279 K N 1.200 121.424 120.400 -0.293 0.000 5.226 279 K HA -0.245 4.075 4.320 -0.000 0.000 0.572 279 K C -0.680 175.907 176.600 -0.022 0.000 2.579 279 K CA 1.114 57.256 56.287 -0.241 0.000 2.030 279 K CB -1.512 30.909 32.500 -0.131 0.000 2.527 279 K HN 0.904 nan 8.250 nan 0.000 0.150 280 F N 3.223 123.236 119.950 0.104 0.000 2.533 280 F HA 0.071 4.598 4.527 -0.000 0.000 0.378 280 F C 2.204 178.053 175.800 0.083 0.000 1.070 280 F CA 0.278 58.346 58.000 0.113 0.000 1.172 280 F CB 0.467 39.513 39.000 0.077 0.000 1.085 280 F HN 0.702 nan 8.300 nan 0.000 0.552 281 R N 2.863 123.532 120.500 0.281 0.000 2.174 281 R HA -0.261 4.079 4.340 -0.000 0.000 0.253 281 R C 0.207 176.627 176.300 0.201 0.000 1.165 281 R CA 1.460 57.677 56.100 0.195 0.000 0.984 281 R CB -0.242 30.152 30.300 0.156 0.000 0.873 281 R HN 0.597 nan 8.270 nan 0.000 0.456 282 Y N 1.908 122.252 120.300 0.074 0.000 2.535 282 Y HA 0.212 4.762 4.550 -0.000 0.000 0.349 282 Y C -0.545 175.401 175.900 0.078 0.000 0.992 282 Y CA -0.921 57.202 58.100 0.038 0.000 1.248 282 Y CB 0.315 38.756 38.460 -0.031 0.000 1.124 282 Y HN 0.117 nan 8.280 nan 0.000 0.520 283 D N 3.086 123.360 120.400 -0.209 0.000 2.636 283 D HA 0.297 4.937 4.640 -0.000 0.000 0.236 283 D C -0.671 175.481 176.300 -0.247 0.000 1.176 283 D CA -0.424 53.489 54.000 -0.144 0.000 1.081 283 D CB 1.032 41.810 40.800 -0.037 0.000 1.213 283 D HN 0.257 nan 8.370 nan 0.000 0.633 284 I N 1.465 121.960 120.570 -0.125 0.000 2.311 284 I HA 0.111 4.281 4.170 -0.000 0.000 0.297 284 I C 0.173 176.228 176.117 -0.103 0.000 1.131 284 I CA 0.248 61.485 61.300 -0.105 0.000 1.289 284 I CB -0.074 37.896 38.000 -0.050 0.000 1.446 284 I HN -0.027 nan 8.210 nan 0.000 0.524 285 V N 0.000 119.834 119.914 -0.133 0.000 2.409 285 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 285 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 285 V CB 0.000 31.756 31.823 -0.111 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556