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 3g6w_1_C DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVXXXXX XXXKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.217 177.300 -0.139 0.000 1.155 2 P CA 0.000 62.968 63.100 -0.221 0.000 0.800 2 P CB 0.000 31.547 31.700 -0.254 0.000 0.726 3 L N 1.713 122.805 121.223 -0.218 0.000 2.295 3 L HA 0.562 4.901 4.340 -0.001 0.000 0.285 3 L C -1.351 175.311 176.870 -0.346 0.000 1.035 3 L CA -0.315 54.425 54.840 -0.166 0.000 0.806 3 L CB 0.615 42.592 42.059 -0.136 0.000 1.214 3 L HN 0.278 nan 8.230 nan 0.000 0.426 4 Y N 4.636 124.723 120.300 -0.354 0.000 2.447 4 Y HA 0.458 5.007 4.550 -0.001 0.000 0.325 4 Y C -0.326 175.412 175.900 -0.269 0.000 0.976 4 Y CA -0.758 57.055 58.100 -0.479 0.000 1.280 4 Y CB 1.572 39.252 38.460 -1.301 0.000 1.104 4 Y HN 0.266 nan 8.280 nan 0.000 0.486 5 V N 5.647 125.535 119.914 -0.043 0.000 2.368 5 V HA 0.208 4.327 4.120 -0.001 0.000 0.266 5 V C 0.095 176.229 176.094 0.068 0.000 1.045 5 V CA -0.502 61.811 62.300 0.022 0.000 0.899 5 V CB 0.569 32.391 31.823 -0.002 0.000 1.006 5 V HN 0.465 nan 8.190 nan 0.000 0.470 6 I N 5.629 126.272 120.570 0.122 0.000 2.257 6 I HA 0.241 4.411 4.170 -0.001 0.000 0.290 6 I C 0.369 176.547 176.117 0.101 0.000 1.137 6 I CA -0.365 61.020 61.300 0.142 0.000 1.255 6 I CB 0.343 38.466 38.000 0.206 0.000 1.485 6 I HN 0.716 nan 8.210 nan 0.000 0.534 7 D N 3.755 124.201 120.400 0.077 0.000 2.895 7 D HA 0.118 4.758 4.640 -0.001 0.000 0.258 7 D C 0.322 176.657 176.300 0.059 0.000 1.311 7 D CA -0.471 53.566 54.000 0.062 0.000 0.843 7 D CB 0.412 41.239 40.800 0.046 0.000 1.055 7 D HN 0.030 nan 8.370 nan 0.000 0.486 8 K N 0.847 121.287 120.400 0.068 0.000 2.219 8 K HA 0.162 4.482 4.320 -0.001 0.000 0.258 8 K C -1.518 175.118 176.600 0.059 0.000 1.008 8 K CA -1.701 54.622 56.287 0.059 0.000 0.928 8 K CB 0.667 33.205 32.500 0.063 0.000 0.983 8 K HN -0.103 nan 8.250 nan 0.000 0.484 9 P HA -0.199 nan 4.420 nan 0.000 0.216 9 P C 1.432 178.777 177.300 0.075 0.000 1.154 9 P CA 0.894 64.029 63.100 0.059 0.000 0.865 9 P CB 0.095 31.817 31.700 0.038 0.000 0.789 10 I N -0.181 120.416 120.570 0.045 0.000 2.118 10 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 10 I C 2.005 178.175 176.117 0.088 0.000 1.070 10 I CA 2.482 63.804 61.300 0.036 0.000 1.327 10 I CB -1.310 36.700 38.000 0.017 0.000 1.034 10 I HN 0.040 nan 8.210 nan 0.000 0.405 11 T N -1.475 113.126 114.554 0.079 0.000 2.821 11 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 11 T C 2.066 176.815 174.700 0.081 0.000 1.046 11 T CA 1.380 63.526 62.100 0.077 0.000 1.139 11 T CB -0.915 67.997 68.868 0.073 0.000 0.871 11 T HN 0.382 nan 8.240 nan 0.000 0.454 12 L N 0.313 121.588 121.223 0.087 0.000 2.201 12 L HA -0.076 4.263 4.340 -0.001 0.000 0.212 12 L C 3.028 179.949 176.870 0.085 0.000 1.105 12 L CA 1.434 56.319 54.840 0.074 0.000 0.775 12 L CB -0.714 41.386 42.059 0.068 0.000 0.913 12 L HN 0.471 nan 8.230 nan 0.000 0.440 13 H N 0.774 119.855 119.070 0.018 0.000 2.326 13 H HA -0.128 4.427 4.556 -0.002 0.000 0.301 13 H C 2.260 177.595 175.328 0.011 0.000 1.081 13 H CA 1.804 57.862 56.048 0.017 0.000 1.334 13 H CB 0.162 29.933 29.762 0.016 0.000 1.385 13 H HN 0.281 nan 8.280 nan 0.000 0.504 14 I N 0.701 121.353 120.570 0.137 0.000 2.252 14 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 14 I C 2.964 179.062 176.117 -0.032 0.000 1.102 14 I CA 0.589 61.919 61.300 0.049 0.000 1.385 14 I CB -0.299 37.737 38.000 0.060 0.000 1.064 14 I HN 0.236 nan 8.210 nan 0.000 0.414 15 L N 0.573 121.790 121.223 -0.010 0.000 2.013 15 L HA -0.286 4.053 4.340 -0.001 0.000 0.212 15 L C 2.663 179.519 176.870 -0.024 0.000 1.073 15 L CA 2.022 56.852 54.840 -0.018 0.000 0.753 15 L CB -0.515 41.551 42.059 0.011 0.000 0.890 15 L HN 0.305 nan 8.230 nan 0.000 0.432 16 T N -0.623 113.909 114.554 -0.038 0.000 2.624 16 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 16 T C 1.818 176.492 174.700 -0.044 0.000 1.041 16 T CA 1.547 63.619 62.100 -0.047 0.000 1.159 16 T CB -0.237 68.577 68.868 -0.090 0.000 0.863 16 T HN 0.377 nan 8.240 nan 0.000 0.434 17 Q N 0.503 120.253 119.800 -0.084 0.000 2.135 17 Q HA 0.026 4.365 4.340 -0.001 0.000 0.204 17 Q C 2.496 178.508 176.000 0.021 0.000 0.981 17 Q CA 1.086 56.865 55.803 -0.040 0.000 0.856 17 Q CB -0.622 28.077 28.738 -0.066 0.000 0.902 17 Q HN 0.524 nan 8.270 nan 0.000 0.425 18 L N -0.115 121.095 121.223 -0.022 0.000 2.027 18 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 18 L C 2.602 179.585 176.870 0.187 0.000 1.074 18 L CA 1.178 56.013 54.840 -0.010 0.000 0.745 18 L CB -0.297 41.651 42.059 -0.185 0.000 0.898 18 L HN 0.166 nan 8.230 nan 0.000 0.433 19 R N -0.339 120.221 120.500 0.101 0.000 2.096 19 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 19 R C 0.677 177.024 176.300 0.078 0.000 1.127 19 R CA 0.536 56.696 56.100 0.100 0.000 0.968 19 R CB -0.481 29.851 30.300 0.053 0.000 0.861 19 R HN 0.239 nan 8.270 nan 0.000 0.440 20 D N 1.844 122.280 120.400 0.060 0.000 2.520 20 D HA -0.097 4.543 4.640 -0.001 0.000 0.243 20 D C 0.820 177.128 176.300 0.014 0.000 1.160 20 D CA 0.398 54.414 54.000 0.027 0.000 0.877 20 D CB 0.806 41.642 40.800 0.060 0.000 1.150 20 D HN 0.231 nan 8.370 nan 0.000 0.494 21 K N 3.473 123.803 120.400 -0.117 0.000 2.360 21 K HA -0.182 4.137 4.320 -0.001 0.000 0.201 21 K C 1.066 177.597 176.600 -0.115 0.000 1.046 21 K CA 1.077 57.268 56.287 -0.160 0.000 0.945 21 K CB -0.228 32.097 32.500 -0.292 0.000 0.750 21 K HN 0.534 nan 8.250 nan 0.000 0.464 22 Y N 1.696 122.019 120.300 0.039 0.000 2.490 22 Y HA 0.069 4.619 4.550 -0.001 0.000 0.281 22 Y C 0.304 176.232 175.900 0.046 0.000 1.174 22 Y CA -0.449 57.670 58.100 0.033 0.000 1.295 22 Y CB 0.615 39.090 38.460 0.025 0.000 1.062 22 Y HN -0.057 nan 8.280 nan 0.000 0.522 23 T N 1.833 116.505 114.554 0.197 0.000 2.749 23 T HA 0.085 4.435 4.350 -0.001 0.000 0.295 23 T C -0.153 174.647 174.700 0.168 0.000 0.936 23 T CA -0.809 61.399 62.100 0.180 0.000 1.060 23 T CB 0.267 69.258 68.868 0.206 0.000 0.904 23 T HN 0.290 nan 8.240 nan 0.000 0.500 24 D N 1.884 122.365 120.400 0.135 0.000 2.414 24 D HA 0.035 4.675 4.640 -0.001 0.000 0.251 24 D C 1.455 177.831 176.300 0.127 0.000 1.252 24 D CA -0.623 53.439 54.000 0.103 0.000 0.999 24 D CB 0.526 41.371 40.800 0.075 0.000 1.093 24 D HN 0.504 nan 8.370 nan 0.000 0.515 25 Q N -0.512 119.336 119.800 0.079 0.000 2.135 25 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 25 Q C 1.844 177.906 176.000 0.103 0.000 0.981 25 Q CA 1.509 57.363 55.803 0.085 0.000 0.856 25 Q CB -0.191 28.569 28.738 0.037 0.000 0.902 25 Q HN 0.727 nan 8.270 nan 0.000 0.425 26 I N 0.974 121.587 120.570 0.072 0.000 2.163 26 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 26 I C 2.098 178.254 176.117 0.065 0.000 1.081 26 I CA 1.105 62.435 61.300 0.050 0.000 1.353 26 I CB -0.456 37.565 38.000 0.034 0.000 1.054 26 I HN 0.284 nan 8.210 nan 0.000 0.407 27 N N 0.436 119.188 118.700 0.087 0.000 2.270 27 N HA -0.143 4.597 4.740 -0.001 0.000 0.181 27 N C 1.843 177.412 175.510 0.099 0.000 1.016 27 N CA 1.175 54.273 53.050 0.080 0.000 0.870 27 N CB -0.165 38.372 38.487 0.083 0.000 0.979 27 N HN 0.256 nan 8.380 nan 0.000 0.431 28 F N 2.548 122.508 119.950 0.017 0.000 2.084 28 F HA -0.040 4.486 4.527 -0.002 0.000 0.296 28 F C 2.679 178.487 175.800 0.012 0.000 1.111 28 F CA 1.142 59.156 58.000 0.022 0.000 1.224 28 F CB -0.092 38.927 39.000 0.033 0.000 0.991 28 F HN -0.155 nan 8.300 nan 0.000 0.471 29 R N 0.455 121.088 120.500 0.222 0.000 2.096 29 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 29 R C 2.170 178.457 176.300 -0.023 0.000 1.127 29 R CA 1.660 57.813 56.100 0.089 0.000 0.968 29 R CB -0.303 30.020 30.300 0.039 0.000 0.861 29 R HN 0.120 nan 8.270 nan 0.000 0.440 30 K N 0.714 121.104 120.400 -0.015 0.000 2.097 30 K HA -0.044 4.276 4.320 -0.001 0.000 0.205 30 K C 1.663 178.226 176.600 -0.061 0.000 1.050 30 K CA 1.407 57.674 56.287 -0.033 0.000 0.938 30 K CB -0.103 32.391 32.500 -0.011 0.000 0.718 30 K HN 0.217 nan 8.250 nan 0.000 0.442 31 N N 0.098 118.740 118.700 -0.097 0.000 2.354 31 N HA -0.051 4.688 4.740 -0.001 0.000 0.179 31 N C 1.531 176.947 175.510 -0.157 0.000 1.021 31 N CA 0.660 53.637 53.050 -0.121 0.000 0.887 31 N CB 0.045 38.441 38.487 -0.151 0.000 0.974 31 N HN 0.180 nan 8.380 nan 0.000 0.437 32 L N 0.309 121.411 121.223 -0.201 0.000 2.093 32 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 32 L C 2.078 178.893 176.870 -0.092 0.000 1.085 32 L CA 0.676 55.420 54.840 -0.160 0.000 0.755 32 L CB -0.213 41.769 42.059 -0.127 0.000 0.904 32 L HN -0.037 nan 8.230 nan 0.000 0.435 33 V N -0.288 119.577 119.914 -0.081 0.000 2.270 33 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 33 V C 2.575 178.619 176.094 -0.085 0.000 1.043 33 V CA 1.556 63.813 62.300 -0.072 0.000 1.014 33 V CB -0.582 31.204 31.823 -0.061 0.000 0.645 33 V HN 0.411 nan 8.190 nan 0.000 0.447 34 R N -0.210 120.245 120.500 -0.074 0.000 2.096 34 R HA -0.178 4.161 4.340 -0.001 0.000 0.240 34 R C 2.310 178.564 176.300 -0.076 0.000 1.139 34 R CA 1.692 57.753 56.100 -0.066 0.000 0.952 34 R CB -0.626 29.651 30.300 -0.038 0.000 0.854 34 R HN 0.407 nan 8.270 nan 0.000 0.436 35 L N -0.287 120.894 121.223 -0.070 0.000 2.093 35 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 35 L C 2.600 179.420 176.870 -0.084 0.000 1.085 35 L CA 1.249 56.054 54.840 -0.058 0.000 0.755 35 L CB -0.778 41.254 42.059 -0.046 0.000 0.904 35 L HN 0.399 nan 8.230 nan 0.000 0.435 36 G N 0.857 109.599 108.800 -0.097 0.000 2.446 36 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 36 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 36 G C 1.645 176.417 174.900 -0.214 0.000 1.168 36 G CA 1.066 46.096 45.100 -0.116 0.000 0.771 36 G HN 0.473 nan 8.290 nan 0.000 0.551 37 R N 0.038 120.374 120.500 -0.273 0.000 2.090 37 R HA 0.224 4.563 4.340 -0.001 0.000 0.228 37 R C 2.357 178.260 176.300 -0.660 0.000 1.110 37 R CA 1.052 56.845 56.100 -0.512 0.000 0.973 37 R CB -0.537 29.493 30.300 -0.450 0.000 0.869 37 R HN 0.370 nan 8.270 nan 0.000 0.440 38 I N 1.129 121.511 120.570 -0.314 0.000 2.179 38 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 38 I C 2.156 178.212 176.117 -0.102 0.000 1.088 38 I CA 1.299 62.518 61.300 -0.135 0.000 1.357 38 I CB -0.182 37.812 38.000 -0.011 0.000 1.051 38 I HN 0.182 nan 8.210 nan 0.000 0.409 39 L N 0.283 121.442 121.223 -0.106 0.000 2.201 39 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 39 L C 2.622 179.377 176.870 -0.192 0.000 1.105 39 L CA 1.252 56.051 54.840 -0.069 0.000 0.775 39 L CB -0.945 41.096 42.059 -0.029 0.000 0.913 39 L HN 0.288 nan 8.230 nan 0.000 0.440 40 G N -0.754 107.868 108.800 -0.297 0.000 2.418 40 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.217 40 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.217 40 G C 1.275 175.973 174.900 -0.337 0.000 1.158 40 G CA 0.574 45.437 45.100 -0.394 0.000 0.771 40 G HN 0.252 nan 8.290 nan 0.000 0.545 41 Y N 1.381 121.535 120.300 -0.242 0.000 2.293 41 Y HA 0.006 4.555 4.550 -0.002 0.000 0.291 41 Y C 2.829 178.672 175.900 -0.095 0.000 1.137 41 Y CA 0.652 58.647 58.100 -0.175 0.000 1.202 41 Y CB -0.229 38.156 38.460 -0.125 0.000 0.990 41 Y HN 0.191 nan 8.280 nan 0.000 0.537 42 E N 0.090 120.331 120.200 0.067 0.000 2.072 42 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 42 E C 2.389 178.958 176.600 -0.051 0.000 0.985 42 E CA 0.965 57.429 56.400 0.106 0.000 0.801 42 E CB -0.520 29.320 29.700 0.232 0.000 0.750 42 E HN 0.473 nan 8.360 nan 0.000 0.452 43 I N 1.299 121.635 120.570 -0.390 0.000 2.286 43 I HA -0.233 3.937 4.170 -0.001 0.000 0.248 43 I C 2.243 178.231 176.117 -0.214 0.000 1.115 43 I CA 0.752 61.683 61.300 -0.615 0.000 1.392 43 I CB -0.189 37.314 38.000 -0.828 0.000 1.065 43 I HN -0.039 nan 8.210 nan 0.000 0.418 44 S N 1.050 116.749 115.700 -0.001 0.000 2.370 44 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 44 S C 1.646 176.291 174.600 0.076 0.000 1.033 44 S CA 1.331 59.586 58.200 0.090 0.000 1.011 44 S CB -0.404 62.853 63.200 0.095 0.000 0.852 44 S HN 0.477 nan 8.310 nan 0.000 0.457 45 N N 1.201 119.951 118.700 0.083 0.000 2.520 45 N HA -0.054 4.686 4.740 -0.001 0.000 0.185 45 N C 1.588 177.205 175.510 0.178 0.000 1.068 45 N CA 1.408 54.530 53.050 0.120 0.000 0.911 45 N CB -0.414 38.151 38.487 0.130 0.000 0.961 45 N HN 0.698 nan 8.380 nan 0.000 0.446 46 T N -2.827 111.819 114.554 0.153 0.000 3.069 46 T HA 0.264 4.613 4.350 -0.001 0.000 0.252 46 T C 0.837 175.617 174.700 0.132 0.000 1.053 46 T CA -0.246 61.962 62.100 0.181 0.000 0.964 46 T CB 0.151 69.133 68.868 0.190 0.000 1.005 46 T HN -0.079 nan 8.240 nan 0.000 0.532 47 L N 1.594 122.884 121.223 0.111 0.000 2.466 47 L HA 0.442 4.782 4.340 -0.001 0.000 0.257 47 L C 0.192 177.139 176.870 0.127 0.000 1.189 47 L CA -0.827 54.065 54.840 0.086 0.000 0.813 47 L CB 0.313 42.398 42.059 0.044 0.000 1.118 47 L HN 0.094 nan 8.230 nan 0.000 0.471 48 D N -0.181 120.253 120.400 0.058 0.000 2.382 48 D HA 0.328 4.967 4.640 -0.001 0.000 0.245 48 D C -1.094 175.256 176.300 0.084 0.000 1.120 48 D CA 0.687 54.682 54.000 -0.009 0.000 0.890 48 D CB 0.589 41.377 40.800 -0.021 0.000 1.201 48 D HN 0.284 nan 8.370 nan 0.000 0.433 49 Y N -1.113 119.201 120.300 0.022 0.000 2.558 49 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 49 Y C -1.088 174.822 175.900 0.017 0.000 1.125 49 Y CA -1.435 56.676 58.100 0.018 0.000 1.039 49 Y CB 0.622 39.094 38.460 0.020 0.000 1.331 49 Y HN 0.326 nan 8.280 nan 0.000 0.456 50 E N 3.033 123.374 120.200 0.234 0.000 2.235 50 E HA 0.645 4.994 4.350 -0.001 0.000 0.265 50 E C -1.307 175.425 176.600 0.220 0.000 0.940 50 E CA -0.889 55.600 56.400 0.147 0.000 0.819 50 E CB 1.603 31.343 29.700 0.066 0.000 1.206 50 E HN 0.593 nan 8.360 nan 0.000 0.409 51 I N 2.986 123.651 120.570 0.159 0.000 2.395 51 I HA 0.253 4.423 4.170 -0.001 0.000 0.289 51 I C 0.413 176.573 176.117 0.072 0.000 1.023 51 I CA -0.644 60.732 61.300 0.126 0.000 1.350 51 I CB 0.417 38.481 38.000 0.106 0.000 1.409 51 I HN 0.633 nan 8.210 nan 0.000 0.507 52 V N 3.274 123.219 119.914 0.051 0.000 3.181 52 V HA 0.679 4.798 4.120 -0.001 0.000 0.314 52 V C -0.384 175.722 176.094 0.021 0.000 1.173 52 V CA -0.877 61.442 62.300 0.032 0.000 1.052 52 V CB 2.350 34.189 31.823 0.026 0.000 1.123 52 V HN 0.725 nan 8.190 nan 0.000 0.454 53 E N 0.103 120.312 120.200 0.014 0.000 2.222 53 E HA 0.710 5.060 4.350 -0.001 0.000 0.267 53 E C -1.429 175.174 176.600 0.005 0.000 0.884 53 E CA -0.685 55.720 56.400 0.009 0.000 0.764 53 E CB 2.417 32.123 29.700 0.009 0.000 1.169 53 E HN 0.952 nan 8.360 nan 0.000 0.413 54 V N -0.384 119.531 119.914 0.001 0.000 3.049 54 V HA 0.529 4.649 4.120 -0.001 0.000 0.309 54 V C -0.709 175.383 176.094 -0.002 0.000 1.148 54 V CA -0.994 61.305 62.300 -0.001 0.000 0.990 54 V CB 1.964 33.784 31.823 -0.005 0.000 1.039 54 V HN 0.722 nan 8.190 nan 0.000 0.430 55 E N 2.008 122.206 120.200 -0.003 0.000 2.174 55 E HA 0.570 4.920 4.350 -0.001 0.000 0.282 55 E C 0.043 176.640 176.600 -0.005 0.000 0.992 55 E CA -0.363 56.035 56.400 -0.003 0.000 0.803 55 E CB 1.501 31.200 29.700 -0.002 0.000 1.090 55 E HN 1.081 nan 8.360 nan 0.000 0.396 56 T N 1.238 115.788 114.554 -0.006 0.000 2.874 56 T HA 0.273 4.622 4.350 -0.001 0.000 0.281 56 T C -1.817 172.879 174.700 -0.006 0.000 0.994 56 T CA -1.698 60.398 62.100 -0.007 0.000 1.015 56 T CB 1.187 70.050 68.868 -0.008 0.000 1.028 56 T HN 0.276 nan 8.240 nan 0.000 0.523 57 P HA 0.008 nan 4.420 nan 0.000 0.231 57 P C 0.457 177.753 177.300 -0.006 0.000 1.154 57 P CA 0.596 63.692 63.100 -0.007 0.000 0.762 57 P CB 0.001 31.697 31.700 -0.008 0.000 0.790 58 L N -2.386 118.833 121.223 -0.005 0.000 2.965 58 L HA 0.358 4.698 4.340 -0.001 0.000 0.254 58 L C 1.280 178.148 176.870 -0.004 0.000 1.220 58 L CA 0.427 55.264 54.840 -0.005 0.000 1.023 58 L CB -1.127 40.930 42.059 -0.005 0.000 1.355 58 L HN 0.098 nan 8.230 nan 0.000 0.545 59 G N 0.997 109.795 108.800 -0.004 0.000 2.305 59 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.287 59 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.287 59 G C 0.055 174.953 174.900 -0.002 0.000 1.036 59 G CA 0.396 45.494 45.100 -0.003 0.000 0.887 59 G HN 0.192 nan 8.290 nan 0.000 0.505 60 V N 0.529 120.441 119.914 -0.003 0.000 2.407 60 V HA 0.358 4.478 4.120 -0.001 0.000 0.291 60 V C 0.513 176.605 176.094 -0.002 0.000 1.018 60 V CA -1.001 61.297 62.300 -0.002 0.000 0.842 60 V CB 1.676 33.497 31.823 -0.003 0.000 0.996 60 V HN 0.353 nan 8.190 nan 0.000 0.426 61 K N 2.496 122.896 120.400 -0.001 0.000 2.249 61 K HA 0.602 4.921 4.320 -0.001 0.000 0.280 61 K C -0.099 176.502 176.600 0.000 0.000 1.033 61 K CA -0.068 56.219 56.287 -0.000 0.000 0.946 61 K CB 1.530 34.030 32.500 0.001 0.000 1.005 61 K HN 0.692 nan 8.250 nan 0.000 0.469 62 T N 1.171 115.725 114.554 0.000 0.000 2.843 62 T HA 0.259 4.609 4.350 -0.001 0.000 0.302 62 T C -1.366 173.335 174.700 0.002 0.000 1.232 62 T CA -0.983 61.117 62.100 0.001 0.000 1.009 62 T CB 0.974 69.841 68.868 -0.002 0.000 1.254 62 T HN 0.274 nan 8.240 nan 0.000 0.504 63 K N 1.345 121.747 120.400 0.005 0.000 2.185 63 K HA 0.659 4.978 4.320 -0.001 0.000 0.271 63 K C 0.516 177.117 176.600 0.001 0.000 1.013 63 K CA -0.402 55.890 56.287 0.009 0.000 0.943 63 K CB 1.138 33.648 32.500 0.017 0.000 0.998 63 K HN 0.802 nan 8.250 nan 0.000 0.468 64 G N -0.297 108.503 108.800 0.001 0.000 2.947 64 G HA2 0.596 4.555 3.960 -0.001 0.000 0.293 64 G HA3 0.596 4.555 3.960 -0.001 0.000 0.293 64 G C -1.397 173.490 174.900 -0.022 0.000 1.243 64 G CA -0.452 44.638 45.100 -0.017 0.000 0.802 64 G HN 0.304 nan 8.290 nan 0.000 0.560 65 V N 0.414 120.296 119.914 -0.054 0.000 2.925 65 V HA 0.660 4.780 4.120 -0.001 0.000 0.311 65 V C -1.619 174.440 176.094 -0.057 0.000 1.104 65 V CA -0.573 61.673 62.300 -0.090 0.000 0.954 65 V CB 2.194 33.868 31.823 -0.247 0.000 1.022 65 V HN 0.746 nan 8.190 nan 0.000 0.427 66 D N 3.090 123.487 120.400 -0.006 0.000 2.375 66 D HA 0.321 4.961 4.640 -0.001 0.000 0.241 66 D C -0.397 175.951 176.300 0.079 0.000 1.361 66 D CA -0.324 53.691 54.000 0.024 0.000 0.995 66 D CB 1.227 42.050 40.800 0.039 0.000 1.312 66 D HN 0.467 nan 8.370 nan 0.000 0.576 67 I N 4.062 124.665 120.570 0.055 0.000 2.397 67 I HA -0.037 4.132 4.170 -0.001 0.000 0.291 67 I C 1.872 178.041 176.117 0.087 0.000 1.125 67 I CA 0.062 61.429 61.300 0.111 0.000 1.961 67 I CB -0.379 37.669 38.000 0.081 0.000 1.508 67 I HN 0.360 nan 8.210 nan 0.000 0.886 68 T N -1.388 113.215 114.554 0.083 0.000 2.778 68 T HA -0.237 4.113 4.350 -0.001 0.000 0.269 68 T C 1.383 176.108 174.700 0.041 0.000 1.050 68 T CA 1.160 63.292 62.100 0.053 0.000 1.137 68 T CB -0.245 68.649 68.868 0.043 0.000 0.860 68 T HN 0.344 nan 8.240 nan 0.000 0.468 69 D N 1.103 121.530 120.400 0.044 0.000 2.393 69 D HA 0.007 4.647 4.640 -0.001 0.000 0.220 69 D C 1.586 177.888 176.300 0.003 0.000 0.974 69 D CA 0.298 54.306 54.000 0.014 0.000 0.931 69 D CB -0.446 40.360 40.800 0.010 0.000 0.889 69 D HN 0.437 nan 8.370 nan 0.000 0.512 70 L N 0.129 121.379 121.223 0.046 0.000 2.549 70 L HA -0.047 4.293 4.340 -0.001 0.000 0.229 70 L C 1.598 178.500 176.870 0.053 0.000 1.158 70 L CA 0.451 55.343 54.840 0.087 0.000 0.842 70 L CB -0.091 42.039 42.059 0.118 0.000 0.952 70 L HN 0.030 nan 8.230 nan 0.000 0.452 71 N N -0.103 118.611 118.700 0.022 0.000 2.299 71 N HA 0.031 4.770 4.740 -0.001 0.000 0.187 71 N C 0.094 175.598 175.510 -0.009 0.000 1.099 71 N CA 0.330 53.387 53.050 0.012 0.000 0.867 71 N CB 0.362 38.856 38.487 0.012 0.000 0.974 71 N HN 0.348 nan 8.380 nan 0.000 0.477 72 N N 1.358 120.040 118.700 -0.029 0.000 2.914 72 N HA 0.215 4.954 4.740 -0.001 0.000 0.304 72 N C -0.788 174.666 175.510 -0.092 0.000 1.727 72 N CA -0.079 52.943 53.050 -0.047 0.000 0.986 72 N CB 1.192 39.656 38.487 -0.037 0.000 1.297 72 N HN 0.020 nan 8.380 nan 0.000 0.490 73 I N 1.036 121.539 120.570 -0.111 0.000 2.474 73 I HA 0.386 4.555 4.170 -0.001 0.000 0.294 73 I C 0.138 176.178 176.117 -0.128 0.000 1.005 73 I CA -0.938 60.245 61.300 -0.194 0.000 1.113 73 I CB 2.063 39.871 38.000 -0.320 0.000 1.289 73 I HN -0.197 nan 8.210 nan 0.000 0.436 74 V N 7.007 126.843 119.914 -0.130 0.000 2.327 74 V HA 0.390 4.509 4.120 -0.001 0.000 0.272 74 V C 0.263 176.305 176.094 -0.086 0.000 1.019 74 V CA -0.461 61.789 62.300 -0.083 0.000 0.814 74 V CB 1.185 32.973 31.823 -0.060 0.000 1.040 74 V HN 0.469 nan 8.190 nan 0.000 0.440 75 I N 4.581 125.105 120.570 -0.077 0.000 2.575 75 I HA 0.342 4.512 4.170 -0.001 0.000 0.285 75 I C -0.156 175.940 176.117 -0.035 0.000 1.085 75 I CA 0.080 61.344 61.300 -0.060 0.000 1.403 75 I CB 1.076 39.057 38.000 -0.031 0.000 1.409 75 I HN 0.391 nan 8.210 nan 0.000 0.557 76 I N 5.600 126.152 120.570 -0.029 0.000 2.389 76 I HA 0.221 4.391 4.170 -0.001 0.000 0.288 76 I C -0.675 175.437 176.117 -0.008 0.000 0.999 76 I CA -0.671 60.614 61.300 -0.025 0.000 1.129 76 I CB 1.431 39.409 38.000 -0.037 0.000 1.288 76 I HN 0.516 nan 8.210 nan 0.000 0.444 77 N N 7.070 125.772 118.700 0.003 0.000 2.411 77 N HA 0.260 4.999 4.740 -0.001 0.000 0.259 77 N C -0.448 175.073 175.510 0.018 0.000 1.103 77 N CA -0.261 52.804 53.050 0.025 0.000 0.954 77 N CB 0.887 39.405 38.487 0.051 0.000 1.085 77 N HN 0.367 nan 8.380 nan 0.000 0.485 78 I N 3.539 124.120 120.570 0.018 0.000 2.278 78 I HA 0.080 4.250 4.170 -0.001 0.000 0.296 78 I C 0.557 176.688 176.117 0.023 0.000 1.121 78 I CA -0.415 60.891 61.300 0.009 0.000 1.267 78 I CB -0.492 37.511 38.000 0.004 0.000 1.447 78 I HN 0.425 nan 8.210 nan 0.000 0.509 79 L N 7.497 128.740 121.223 0.033 0.000 2.837 79 L HA -0.276 4.064 4.340 -0.001 0.000 0.300 79 L C 1.428 178.286 176.870 -0.019 0.000 1.211 79 L CA 1.100 55.962 54.840 0.036 0.000 0.890 79 L CB -0.178 41.924 42.059 0.073 0.000 1.200 79 L HN 0.780 nan 8.230 nan 0.000 0.492 80 R N 1.489 121.956 120.500 -0.055 0.000 2.418 80 R HA -0.249 4.091 4.340 -0.001 0.000 0.061 80 R C 1.417 177.704 176.300 -0.022 0.000 0.916 80 R CA 0.864 56.806 56.100 -0.265 0.000 1.698 80 R CB -1.736 28.329 30.300 -0.392 0.000 0.504 80 R HN 0.697 nan 8.270 nan 0.000 0.694 81 A N 0.710 123.544 122.820 0.023 0.000 2.054 81 A HA -0.145 4.175 4.320 -0.001 0.000 0.223 81 A C 2.097 179.812 177.584 0.218 0.000 1.169 81 A CA 2.990 55.148 52.037 0.201 0.000 0.655 81 A CB -0.682 18.398 19.000 0.134 0.000 0.812 81 A HN 0.711 nan 8.150 nan 0.000 0.462 82 A N -0.730 122.178 122.820 0.147 0.000 1.968 82 A HA 0.134 4.453 4.320 -0.001 0.000 0.217 82 A C 2.143 179.808 177.584 0.136 0.000 1.169 82 A CA 1.332 53.440 52.037 0.118 0.000 0.638 82 A CB -0.749 18.296 19.000 0.075 0.000 0.812 82 A HN 0.423 nan 8.150 nan 0.000 0.446 83 V N 0.687 120.725 119.914 0.206 0.000 2.250 83 V HA -0.229 3.891 4.120 -0.001 0.000 0.250 83 V C -0.039 176.121 176.094 0.111 0.000 1.060 83 V CA 2.693 65.107 62.300 0.190 0.000 1.030 83 V CB -1.819 30.199 31.823 0.324 0.000 0.643 83 V HN 0.393 nan 8.190 nan 0.000 0.445 84 P HA -0.112 nan 4.420 nan 0.000 0.217 84 P C 1.915 179.223 177.300 0.012 0.000 1.150 84 P CA 0.985 64.099 63.100 0.024 0.000 0.832 84 P CB -0.069 31.644 31.700 0.021 0.000 0.787 85 L N -0.396 120.848 121.223 0.035 0.000 2.046 85 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 85 L C 2.084 178.953 176.870 -0.002 0.000 1.077 85 L CA 1.889 56.734 54.840 0.008 0.000 0.747 85 L CB -1.149 40.927 42.059 0.028 0.000 0.896 85 L HN -0.191 nan 8.230 nan 0.000 0.432 86 V N -0.352 119.575 119.914 0.021 0.000 2.515 86 V HA -0.270 3.849 4.120 -0.001 0.000 0.250 86 V C 2.525 178.618 176.094 -0.001 0.000 1.058 86 V CA 1.726 64.036 62.300 0.017 0.000 1.064 86 V CB -0.761 31.083 31.823 0.035 0.000 0.675 86 V HN 0.591 nan 8.190 nan 0.000 0.461 87 E N 0.756 120.953 120.200 -0.005 0.000 2.070 87 E HA -0.233 4.117 4.350 -0.001 0.000 0.197 87 E C 2.273 178.839 176.600 -0.057 0.000 1.004 87 E CA 1.744 58.130 56.400 -0.023 0.000 0.805 87 E CB -0.469 29.216 29.700 -0.025 0.000 0.744 87 E HN 0.579 nan 8.360 nan 0.000 0.451 88 G N 0.942 109.696 108.800 -0.077 0.000 2.402 88 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 88 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 88 G C 1.606 176.393 174.900 -0.189 0.000 1.162 88 G CA 0.531 45.551 45.100 -0.134 0.000 0.777 88 G HN 0.207 nan 8.290 nan 0.000 0.539 89 L N 0.060 121.203 121.223 -0.135 0.000 2.043 89 L HA -0.070 4.269 4.340 -0.001 0.000 0.212 89 L C 2.840 179.634 176.870 -0.126 0.000 1.075 89 L CA 0.692 55.458 54.840 -0.124 0.000 0.752 89 L CB -0.376 41.703 42.059 0.034 0.000 0.891 89 L HN 0.197 nan 8.230 nan 0.000 0.432 90 L N -0.341 120.847 121.223 -0.058 0.000 2.353 90 L HA -0.196 4.144 4.340 -0.001 0.000 0.220 90 L C 2.426 179.229 176.870 -0.111 0.000 1.133 90 L CA 0.791 55.609 54.840 -0.036 0.000 0.798 90 L CB -0.417 41.634 42.059 -0.014 0.000 0.922 90 L HN 0.258 nan 8.230 nan 0.000 0.445 91 K N -0.153 120.136 120.400 -0.184 0.000 2.365 91 K HA 0.020 4.339 4.320 -0.001 0.000 0.199 91 K C 1.753 178.185 176.600 -0.280 0.000 1.045 91 K CA 1.116 57.287 56.287 -0.194 0.000 0.962 91 K CB 0.062 32.436 32.500 -0.209 0.000 0.759 91 K HN 0.276 nan 8.250 nan 0.000 0.469 92 A N -0.383 122.132 122.820 -0.509 0.000 2.229 92 A HA 0.255 4.575 4.320 -0.001 0.000 0.211 92 A C 0.424 177.454 177.584 -0.923 0.000 1.193 92 A CA -0.127 51.441 52.037 -0.780 0.000 0.879 92 A CB 0.329 18.569 19.000 -1.268 0.000 0.911 92 A HN 0.167 nan 8.150 nan 0.000 0.492 93 F N -0.764 119.129 119.950 -0.094 0.000 2.593 93 F HA 0.310 4.838 4.527 0.001 0.000 0.336 93 F C -2.131 173.632 175.800 -0.061 0.000 1.491 93 F CA -1.574 56.377 58.000 -0.082 0.000 1.114 93 F CB 1.263 40.194 39.000 -0.115 0.000 1.468 93 F HN 0.009 nan 8.300 nan 0.000 0.579 94 P HA -0.179 nan 4.420 nan 0.000 0.216 94 P C 1.000 178.326 177.300 0.044 0.000 1.150 94 P CA 1.551 64.670 63.100 0.030 0.000 0.837 94 P CB 0.181 31.884 31.700 0.006 0.000 0.786 95 K N -0.786 119.648 120.400 0.057 0.000 2.505 95 K HA 0.232 4.551 4.320 -0.001 0.000 0.192 95 K C 0.771 177.391 176.600 0.032 0.000 1.025 95 K CA -0.268 56.043 56.287 0.039 0.000 1.086 95 K CB -0.116 32.405 32.500 0.034 0.000 0.840 95 K HN 0.104 nan 8.250 nan 0.000 0.514 96 A N 1.585 124.434 122.820 0.049 0.000 2.407 96 A HA 0.264 4.583 4.320 -0.001 0.000 0.248 96 A C -0.217 177.369 177.584 0.004 0.000 1.082 96 A CA -0.235 51.809 52.037 0.013 0.000 0.785 96 A CB 0.316 19.330 19.000 0.023 0.000 1.020 96 A HN 0.198 nan 8.150 nan 0.000 0.489 97 R N 0.858 121.350 120.500 -0.014 0.000 2.368 97 R HA 0.432 4.772 4.340 -0.001 0.000 0.302 97 R C -0.332 175.960 176.300 -0.013 0.000 1.002 97 R CA -0.086 56.008 56.100 -0.009 0.000 0.929 97 R CB 1.243 31.535 30.300 -0.014 0.000 1.073 97 R HN 0.849 nan 8.270 nan 0.000 0.464 98 Q N 0.285 120.084 119.800 -0.002 0.000 2.214 98 Q HA 0.598 4.937 4.340 -0.001 0.000 0.251 98 Q C -0.173 175.824 176.000 -0.006 0.000 0.936 98 Q CA -0.860 54.942 55.803 -0.001 0.000 0.894 98 Q CB 2.170 30.917 28.738 0.016 0.000 1.252 98 Q HN 0.751 nan 8.270 nan 0.000 0.448 99 G N 0.214 109.005 108.800 -0.015 0.000 2.542 99 G HA2 0.586 4.545 3.960 -0.001 0.000 0.311 99 G HA3 0.586 4.545 3.960 -0.001 0.000 0.311 99 G C -1.217 173.666 174.900 -0.029 0.000 1.298 99 G CA -0.340 44.740 45.100 -0.034 0.000 0.973 99 G HN 0.369 nan 8.290 nan 0.000 0.487 100 V N 1.907 121.788 119.914 -0.055 0.000 2.715 100 V HA 0.727 4.847 4.120 -0.001 0.000 0.310 100 V C -0.359 175.637 176.094 -0.164 0.000 1.054 100 V CA -0.803 61.480 62.300 -0.027 0.000 0.928 100 V CB 1.841 33.732 31.823 0.114 0.000 1.007 100 V HN 0.770 nan 8.190 nan 0.000 0.437 101 I N 2.208 122.732 120.570 -0.078 0.000 2.690 101 I HA 0.643 4.813 4.170 -0.001 0.000 0.286 101 I C -0.159 175.960 176.117 0.004 0.000 1.313 101 I CA -0.092 61.137 61.300 -0.118 0.000 1.070 101 I CB 1.490 39.416 38.000 -0.123 0.000 1.323 101 I HN 0.772 nan 8.210 nan 0.000 0.432 102 G N 5.833 114.683 108.800 0.084 0.000 2.368 102 G HA2 0.795 4.755 3.960 -0.001 0.000 0.320 102 G HA3 0.795 4.755 3.960 -0.001 0.000 0.320 102 G C -0.690 174.245 174.900 0.058 0.000 1.158 102 G CA 0.017 45.196 45.100 0.131 0.000 0.912 102 G HN 0.842 nan 8.290 nan 0.000 0.456 103 A N 1.782 124.576 122.820 -0.044 0.000 2.470 103 A HA 1.009 5.328 4.320 -0.001 0.000 0.271 103 A C 0.065 177.476 177.584 -0.290 0.000 1.269 103 A CA -0.104 51.820 52.037 -0.188 0.000 0.828 103 A CB 1.681 20.609 19.000 -0.120 0.000 1.374 103 A HN 2.112 nan 8.150 nan 0.000 0.454 104 S N -1.173 114.335 115.700 -0.320 0.000 2.597 104 S HA 0.523 4.993 4.470 -0.001 0.000 0.274 104 S C -0.466 174.052 174.600 -0.135 0.000 1.132 104 S CA -1.050 57.004 58.200 -0.244 0.000 0.835 104 S CB 0.684 63.652 63.200 -0.387 0.000 1.092 104 S HN 0.796 nan 8.310 nan 0.000 0.457 105 R N 0.538 121.003 120.500 -0.059 0.000 3.452 105 R HA 0.429 4.768 4.340 -0.001 0.000 0.215 105 R C 0.673 176.968 176.300 -0.009 0.000 0.961 105 R CA 0.347 56.436 56.100 -0.018 0.000 1.139 105 R CB -1.053 29.250 30.300 0.005 0.000 0.783 105 R HN 1.171 nan 8.270 nan 0.000 0.455 116 D N 5.074 125.469 120.400 -0.008 0.000 3.478 116 D HA -0.059 4.581 4.640 -0.001 0.000 0.329 116 D C 0.126 176.445 176.300 0.033 0.000 1.124 116 D CA -0.354 53.652 54.000 0.011 0.000 0.888 116 D CB -0.672 40.148 40.800 0.033 0.000 1.789 116 D HN 0.614 nan 8.370 nan 0.000 0.318 117 M N 1.756 121.370 119.600 0.022 0.000 2.129 117 M HA -0.213 4.266 4.480 -0.001 0.000 0.548 117 M C -0.696 175.622 176.300 0.030 0.000 1.200 117 M CA 1.119 56.433 55.300 0.024 0.000 0.569 117 M CB 0.228 32.839 32.600 0.019 0.000 1.920 117 M HN 0.049 nan 8.290 nan 0.000 0.586 118 D N 3.373 123.792 120.400 0.033 0.000 2.403 118 D HA 0.628 5.267 4.640 -0.001 0.000 0.278 118 D C -0.060 176.258 176.300 0.030 0.000 1.230 118 D CA -0.060 53.961 54.000 0.035 0.000 1.062 118 D CB 0.471 41.294 40.800 0.039 0.000 1.119 118 D HN 0.544 nan 8.370 nan 0.000 0.557 119 V N -2.654 117.278 119.914 0.031 0.000 3.102 119 V HA 0.670 4.790 4.120 -0.001 0.000 0.312 119 V C -1.646 174.490 176.094 0.069 0.000 1.135 119 V CA -0.947 61.369 62.300 0.027 0.000 1.022 119 V CB 1.853 33.667 31.823 -0.014 0.000 1.056 119 V HN 0.474 nan 8.190 nan 0.000 0.436 120 Y N 2.442 122.677 120.300 -0.108 0.000 2.391 120 Y HA 0.731 5.280 4.550 -0.001 0.000 0.341 120 Y C -0.281 175.526 175.900 -0.154 0.000 0.965 120 Y CA -1.236 56.810 58.100 -0.089 0.000 1.067 120 Y CB 1.701 40.135 38.460 -0.044 0.000 1.199 120 Y HN 0.770 nan 8.280 nan 0.000 0.450 121 I N 8.191 128.481 120.570 -0.467 0.000 2.421 121 I HA -0.015 4.155 4.170 -0.001 0.000 0.291 121 I C 0.371 176.378 176.117 -0.183 0.000 1.089 121 I CA 0.527 61.636 61.300 -0.318 0.000 1.354 121 I CB 0.282 38.117 38.000 -0.275 0.000 1.413 121 I HN 0.857 nan 8.210 nan 0.000 0.513 122 Y N 4.939 125.259 120.300 0.033 0.000 2.153 122 Y HA -0.090 4.460 4.550 -0.001 0.000 0.289 122 Y C 0.790 176.788 175.900 0.163 0.000 1.119 122 Y CA 0.303 58.500 58.100 0.162 0.000 1.116 122 Y CB 0.300 38.871 38.460 0.185 0.000 1.004 122 Y HN 0.508 nan 8.280 nan 0.000 0.501 123 Y N 0.805 121.210 120.300 0.176 0.000 2.536 123 Y HA 0.505 5.054 4.550 -0.001 0.000 0.347 123 Y C -1.104 174.816 175.900 0.033 0.000 1.000 123 Y CA -2.276 55.873 58.100 0.082 0.000 1.051 123 Y CB 1.744 40.252 38.460 0.079 0.000 1.259 123 Y HN -0.131 nan 8.280 nan 0.000 0.468 124 K N 4.590 124.546 120.400 -0.739 0.000 2.670 124 K HA 0.349 4.669 4.320 -0.001 0.000 0.274 124 K C -2.154 174.044 176.600 -0.670 0.000 1.068 124 K CA -0.630 55.263 56.287 -0.656 0.000 0.967 124 K CB 0.744 33.083 32.500 -0.269 0.000 1.297 124 K HN 0.455 nan 8.250 nan 0.000 0.477 125 K N 5.743 125.715 120.400 -0.712 0.000 2.621 125 K HA 0.438 4.758 4.320 -0.001 0.000 0.233 125 K C -1.464 175.029 176.600 -0.179 0.000 0.972 125 K CA -0.363 55.733 56.287 -0.317 0.000 0.988 125 K CB 0.578 32.998 32.500 -0.133 0.000 1.187 125 K HN 0.516 nan 8.250 nan 0.000 0.471 126 I N 6.093 126.588 120.570 -0.126 0.000 2.378 126 I HA 0.404 4.574 4.170 -0.001 0.000 0.291 126 I C -1.721 174.365 176.117 -0.052 0.000 0.992 126 I CA -2.160 59.090 61.300 -0.084 0.000 1.154 126 I CB 1.708 39.657 38.000 -0.086 0.000 1.315 126 I HN 0.504 nan 8.210 nan 0.000 0.448 127 P HA 0.061 nan 4.420 nan 0.000 0.272 127 P C -0.762 176.522 177.300 -0.026 0.000 1.230 127 P CA -0.318 62.768 63.100 -0.024 0.000 0.788 127 P CB 0.652 32.342 31.700 -0.017 0.000 0.949 128 D N 1.543 121.931 120.400 -0.020 0.000 2.402 128 D HA 0.072 4.712 4.640 -0.001 0.000 0.268 128 D C 0.461 176.748 176.300 -0.022 0.000 1.294 128 D CA 0.609 54.597 54.000 -0.020 0.000 0.945 128 D CB 0.245 41.036 40.800 -0.015 0.000 1.112 128 D HN 0.256 nan 8.370 nan 0.000 0.517 129 I N 3.179 123.734 120.570 -0.026 0.000 2.416 129 I HA 0.052 4.222 4.170 -0.001 0.000 0.288 129 I C 1.080 177.183 176.117 -0.024 0.000 1.051 129 I CA -0.279 61.005 61.300 -0.027 0.000 1.375 129 I CB 0.661 38.643 38.000 -0.030 0.000 1.407 129 I HN -0.036 nan 8.210 nan 0.000 0.516 130 R N 5.838 126.324 120.500 -0.024 0.000 2.248 130 R HA 0.408 4.748 4.340 -0.001 0.000 0.337 130 R C 0.087 176.372 176.300 -0.025 0.000 1.085 130 R CA -0.509 55.578 56.100 -0.022 0.000 0.934 130 R CB 0.655 30.943 30.300 -0.021 0.000 1.034 130 R HN 0.733 nan 8.270 nan 0.000 0.465 131 A N 3.091 125.896 122.820 -0.025 0.000 2.567 131 A HA -0.023 4.297 4.320 -0.001 0.000 0.240 131 A C 0.550 178.116 177.584 -0.031 0.000 1.053 131 A CA 0.128 52.147 52.037 -0.029 0.000 0.755 131 A CB -0.007 18.977 19.000 -0.028 0.000 0.978 131 A HN 0.827 nan 8.150 nan 0.000 0.507 132 K N 0.019 120.397 120.400 -0.038 0.000 3.130 132 K HA -0.184 4.136 4.320 -0.001 0.000 0.282 132 K C 0.458 177.042 176.600 -0.028 0.000 1.145 132 K CA 1.400 57.665 56.287 -0.037 0.000 0.831 132 K CB -1.866 30.612 32.500 -0.036 0.000 1.226 132 K HN 0.637 nan 8.250 nan 0.000 0.478 133 V N -1.702 118.196 119.914 -0.026 0.000 3.141 133 V HA 0.091 4.210 4.120 -0.001 0.000 0.225 133 V C 0.600 176.679 176.094 -0.025 0.000 1.352 133 V CA 0.193 62.479 62.300 -0.023 0.000 1.316 133 V CB 0.297 32.108 31.823 -0.020 0.000 1.126 133 V HN 0.142 nan 8.190 nan 0.000 0.493 134 D N 2.148 122.530 120.400 -0.029 0.000 2.341 134 D HA 0.216 4.855 4.640 -0.001 0.000 0.245 134 D C -0.521 175.759 176.300 -0.032 0.000 1.106 134 D CA 0.214 54.191 54.000 -0.037 0.000 0.905 134 D CB 0.623 41.400 40.800 -0.039 0.000 1.202 134 D HN 0.240 nan 8.370 nan 0.000 0.426 135 N N 1.258 119.928 118.700 -0.051 0.000 2.511 135 N HA 0.170 4.909 4.740 -0.001 0.000 0.249 135 N C -0.693 174.786 175.510 -0.052 0.000 0.971 135 N CA -0.350 52.688 53.050 -0.020 0.000 0.938 135 N CB 1.834 40.279 38.487 -0.069 0.000 1.131 135 N HN 0.084 nan 8.380 nan 0.000 0.505 136 V N 3.785 123.701 119.914 0.004 0.000 2.498 136 V HA 0.363 4.483 4.120 -0.001 0.000 0.279 136 V C 0.611 176.713 176.094 0.014 0.000 1.048 136 V CA -0.330 61.959 62.300 -0.019 0.000 0.967 136 V CB 0.962 32.779 31.823 -0.011 0.000 0.988 136 V HN 0.454 nan 8.190 nan 0.000 0.473 137 I N 6.093 126.626 120.570 -0.061 0.000 2.382 137 I HA 0.443 4.613 4.170 -0.001 0.000 0.285 137 I C -0.439 175.663 176.117 -0.025 0.000 1.007 137 I CA -0.269 60.999 61.300 -0.053 0.000 1.142 137 I CB 1.508 39.379 38.000 -0.215 0.000 1.289 137 I HN 0.437 nan 8.210 nan 0.000 0.453 138 I N 5.910 126.488 120.570 0.014 0.000 2.315 138 I HA 0.469 4.639 4.170 -0.001 0.000 0.291 138 I C 0.486 176.615 176.117 0.020 0.000 1.006 138 I CA -0.224 61.080 61.300 0.006 0.000 1.265 138 I CB 1.393 39.392 38.000 -0.002 0.000 1.387 138 I HN 0.583 nan 8.210 nan 0.000 0.475 139 A N 4.926 127.754 122.820 0.014 0.000 2.312 139 A HA 0.715 5.034 4.320 -0.001 0.000 0.326 139 A C -0.743 176.859 177.584 0.029 0.000 1.172 139 A CA -0.223 51.829 52.037 0.025 0.000 0.821 139 A CB 0.936 19.950 19.000 0.023 0.000 1.166 139 A HN 0.689 nan 8.150 nan 0.000 0.493 140 D N 2.110 122.532 120.400 0.037 0.000 2.127 140 D HA 0.156 4.795 4.640 -0.001 0.000 0.167 140 D C -2.149 174.176 176.300 0.042 0.000 1.210 140 D CA -0.409 53.613 54.000 0.036 0.000 0.976 140 D CB 1.213 42.027 40.800 0.022 0.000 1.975 140 D HN 0.150 nan 8.370 nan 0.000 0.527 141 P HA -0.149 nan 4.420 nan 0.000 0.218 141 P C 0.338 177.664 177.300 0.043 0.000 1.152 141 P CA 1.054 64.185 63.100 0.050 0.000 0.857 141 P CB 0.240 31.982 31.700 0.070 0.000 0.787 142 M N -0.152 119.464 119.600 0.027 0.000 2.134 142 M HA 0.357 4.836 4.480 -0.001 0.000 0.310 142 M C -0.200 176.096 176.300 -0.008 0.000 0.966 142 M CA -0.629 54.673 55.300 0.003 0.000 0.922 142 M CB 2.040 34.617 32.600 -0.037 0.000 1.537 142 M HN -0.193 nan 8.290 nan 0.000 0.424 143 I N 2.444 123.018 120.570 0.006 0.000 2.388 143 I HA 0.362 4.531 4.170 -0.001 0.000 0.281 143 I C 0.852 176.981 176.117 0.020 0.000 1.046 143 I CA -0.226 61.080 61.300 0.011 0.000 1.187 143 I CB 1.315 39.327 38.000 0.021 0.000 1.351 143 I HN 0.828 nan 8.210 nan 0.000 0.472 144 A N 4.025 126.853 122.820 0.013 0.000 1.974 144 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 144 A C 1.923 179.586 177.584 0.131 0.000 1.479 144 A CA 1.408 53.469 52.037 0.041 0.000 0.615 144 A CB -0.588 18.404 19.000 -0.014 0.000 1.130 144 A HN 0.583 nan 8.150 nan 0.000 0.497 145 T N -3.575 111.059 114.554 0.134 0.000 3.144 145 T HA 0.446 4.795 4.350 -0.001 0.000 0.249 145 T C 0.903 175.715 174.700 0.186 0.000 1.089 145 T CA 1.138 63.396 62.100 0.264 0.000 0.989 145 T CB -0.045 68.927 68.868 0.173 0.000 0.992 145 T HN 1.898 nan 8.240 nan 0.000 0.540 146 A N 0.463 123.331 122.820 0.080 0.000 2.799 146 A HA -0.248 4.072 4.320 -0.001 0.000 0.274 146 A C 1.867 179.467 177.584 0.027 0.000 1.393 146 A CA 1.326 53.376 52.037 0.023 0.000 0.909 146 A CB -2.533 16.444 19.000 -0.038 0.000 1.012 146 A HN 0.611 nan 8.150 nan 0.000 0.653 147 S N -1.185 114.543 115.700 0.046 0.000 2.348 147 S HA -0.085 4.384 4.470 -0.001 0.000 0.219 147 S C 2.030 176.640 174.600 0.016 0.000 1.033 147 S CA 1.702 59.925 58.200 0.038 0.000 0.974 147 S CB -0.397 62.830 63.200 0.045 0.000 0.868 147 S HN 0.831 nan 8.310 nan 0.000 0.459 148 T N 2.558 117.114 114.554 0.004 0.000 2.624 148 T HA -0.216 4.134 4.350 -0.001 0.000 0.268 148 T C 1.852 176.544 174.700 -0.013 0.000 1.041 148 T CA 1.876 63.968 62.100 -0.014 0.000 1.159 148 T CB -0.417 68.439 68.868 -0.020 0.000 0.863 148 T HN 0.174 nan 8.240 nan 0.000 0.434 149 M N 0.970 120.566 119.600 -0.007 0.000 2.082 149 M HA -0.027 4.453 4.480 -0.001 0.000 0.258 149 M C 2.028 178.319 176.300 -0.015 0.000 1.071 149 M CA 1.596 56.888 55.300 -0.013 0.000 1.103 149 M CB -0.957 31.640 32.600 -0.006 0.000 1.307 149 M HN 0.215 nan 8.290 nan 0.000 0.409 150 L N -0.555 120.676 121.223 0.013 0.000 2.079 150 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 150 L C 2.405 179.297 176.870 0.037 0.000 1.081 150 L CA 1.551 56.423 54.840 0.053 0.000 0.752 150 L CB -0.972 41.135 42.059 0.080 0.000 0.896 150 L HN 0.306 nan 8.230 nan 0.000 0.433 151 K N 0.399 120.806 120.400 0.013 0.000 2.097 151 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 151 K C 1.771 178.356 176.600 -0.025 0.000 1.049 151 K CA 1.529 57.815 56.287 -0.001 0.000 0.933 151 K CB -0.469 32.021 32.500 -0.017 0.000 0.717 151 K HN 0.070 nan 8.250 nan 0.000 0.442 152 V N 1.128 121.018 119.914 -0.040 0.000 2.358 152 V HA -0.183 3.937 4.120 -0.001 0.000 0.246 152 V C 2.348 178.397 176.094 -0.076 0.000 1.047 152 V CA 1.613 63.878 62.300 -0.059 0.000 1.035 152 V CB -0.424 31.365 31.823 -0.057 0.000 0.658 152 V HN 0.274 nan 8.190 nan 0.000 0.452 153 L N -0.088 121.072 121.223 -0.106 0.000 2.042 153 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 153 L C 2.600 179.380 176.870 -0.150 0.000 1.076 153 L CA 2.040 56.748 54.840 -0.220 0.000 0.749 153 L CB -0.611 41.184 42.059 -0.440 0.000 0.893 153 L HN 0.420 nan 8.230 nan 0.000 0.432 154 E N -0.331 119.854 120.200 -0.025 0.000 2.284 154 E HA -0.258 4.092 4.350 -0.001 0.000 0.200 154 E C 1.872 178.482 176.600 0.016 0.000 1.008 154 E CA 1.184 57.618 56.400 0.056 0.000 0.829 154 E CB 0.252 29.989 29.700 0.062 0.000 0.744 154 E HN 0.424 nan 8.360 nan 0.000 0.491 155 E N -0.608 119.577 120.200 -0.024 0.000 2.099 155 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 155 E C 2.234 178.814 176.600 -0.034 0.000 0.962 155 E CA 0.461 56.843 56.400 -0.030 0.000 0.826 155 E CB -0.096 29.575 29.700 -0.049 0.000 0.788 155 E HN 0.130 nan 8.360 nan 0.000 0.461 156 V N 1.584 121.466 119.914 -0.053 0.000 2.295 156 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 156 V C 2.593 178.668 176.094 -0.033 0.000 1.049 156 V CA 1.469 63.739 62.300 -0.050 0.000 1.024 156 V CB -0.665 31.118 31.823 -0.066 0.000 0.648 156 V HN 0.043 nan 8.190 nan 0.000 0.447 157 V N -0.143 119.749 119.914 -0.036 0.000 2.453 157 V HA -0.317 3.802 4.120 -0.001 0.000 0.252 157 V C 2.391 178.506 176.094 0.035 0.000 1.068 157 V CA 2.000 64.315 62.300 0.026 0.000 1.070 157 V CB -0.924 30.956 31.823 0.095 0.000 0.664 157 V HN 0.565 nan 8.190 nan 0.000 0.461 158 K N 0.584 120.999 120.400 0.025 0.000 2.152 158 K HA -0.085 4.235 4.320 -0.001 0.000 0.206 158 K C 1.967 178.567 176.600 -0.001 0.000 1.048 158 K CA 1.429 57.727 56.287 0.017 0.000 0.933 158 K CB -0.323 32.184 32.500 0.010 0.000 0.721 158 K HN 0.508 nan 8.250 nan 0.000 0.447 159 A N 1.635 124.449 122.820 -0.011 0.000 2.259 159 A HA -0.059 4.261 4.320 -0.001 0.000 0.208 159 A C 0.397 177.966 177.584 -0.025 0.000 1.201 159 A CA -0.154 51.871 52.037 -0.019 0.000 0.824 159 A CB -0.412 18.574 19.000 -0.024 0.000 0.838 159 A HN 0.405 nan 8.150 nan 0.000 0.485 160 N N 0.093 118.776 118.700 -0.028 0.000 2.691 160 N HA -0.118 4.622 4.740 -0.001 0.000 0.277 160 N C -2.499 172.979 175.510 -0.053 0.000 1.029 160 N CA 0.956 53.974 53.050 -0.052 0.000 0.798 160 N CB -0.360 38.093 38.487 -0.057 0.000 0.922 160 N HN 0.368 nan 8.380 nan 0.000 0.562 161 P HA 0.054 nan 4.420 nan 0.000 0.274 161 P C 0.791 178.065 177.300 -0.044 0.000 1.246 161 P CA -0.361 62.719 63.100 -0.034 0.000 0.795 161 P CB 0.825 32.515 31.700 -0.018 0.000 1.006 162 K N 0.736 121.117 120.400 -0.032 0.000 2.103 162 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 162 K C 0.630 177.221 176.600 -0.015 0.000 1.048 162 K CA 1.317 57.586 56.287 -0.030 0.000 0.930 162 K CB 0.171 32.661 32.500 -0.017 0.000 0.716 162 K HN 0.407 nan 8.250 nan 0.000 0.444 163 R N -1.053 119.452 120.500 0.009 0.000 2.733 163 R HA 0.469 4.808 4.340 -0.001 0.000 0.272 163 R C -1.264 175.074 176.300 0.064 0.000 1.029 163 R CA -0.811 55.314 56.100 0.042 0.000 0.888 163 R CB 1.472 31.753 30.300 -0.032 0.000 1.251 163 R HN -0.033 nan 8.270 nan 0.000 0.464 164 I N 1.422 122.043 120.570 0.084 0.000 2.534 164 I HA 0.384 4.553 4.170 -0.001 0.000 0.288 164 I C -1.405 174.740 176.117 0.045 0.000 1.077 164 I CA -0.693 60.664 61.300 0.096 0.000 1.051 164 I CB 1.740 39.807 38.000 0.112 0.000 1.234 164 I HN 0.419 nan 8.210 nan 0.000 0.425 165 Y N 5.677 126.012 120.300 0.058 0.000 2.549 165 Y HA 0.662 5.212 4.550 0.000 0.000 0.339 165 Y C -0.132 175.807 175.900 0.066 0.000 1.053 165 Y CA -0.784 57.374 58.100 0.097 0.000 1.105 165 Y CB 2.120 40.546 38.460 -0.057 0.000 1.258 165 Y HN 0.292 nan 8.280 nan 0.000 0.478 166 I N 2.515 123.263 120.570 0.297 0.000 2.466 166 I HA 0.429 4.598 4.170 -0.001 0.000 0.289 166 I C -1.395 174.857 176.117 0.225 0.000 1.026 166 I CA -0.954 60.456 61.300 0.183 0.000 1.078 166 I CB 1.740 39.817 38.000 0.130 0.000 1.249 166 I HN 0.215 nan 8.210 nan 0.000 0.429 167 V N 5.024 125.021 119.914 0.138 0.000 2.409 167 V HA 0.628 4.747 4.120 -0.001 0.000 0.291 167 V C -0.075 176.079 176.094 0.101 0.000 1.020 167 V CA -0.417 61.959 62.300 0.127 0.000 0.848 167 V CB 1.296 33.144 31.823 0.042 0.000 0.990 167 V HN 0.852 nan 8.190 nan 0.000 0.430 168 S N 4.508 120.280 115.700 0.120 0.000 2.618 168 S HA 0.686 5.156 4.470 -0.001 0.000 0.277 168 S C 0.236 174.886 174.600 0.082 0.000 1.138 168 S CA -0.869 57.382 58.200 0.084 0.000 0.844 168 S CB 2.123 65.369 63.200 0.076 0.000 1.127 168 S HN 0.244 nan 8.310 nan 0.000 0.474 169 I N 0.484 121.088 120.570 0.056 0.000 2.364 169 I HA 0.335 4.505 4.170 -0.001 0.000 0.241 169 I C 0.651 176.799 176.117 0.052 0.000 1.082 169 I CA 0.906 62.233 61.300 0.045 0.000 1.401 169 I CB -0.788 37.222 38.000 0.017 0.000 1.126 169 I HN 0.592 nan 8.210 nan 0.000 0.429 170 I N 0.500 121.099 120.570 0.048 0.000 2.646 170 I HA 0.311 4.481 4.170 -0.001 0.000 0.299 170 I C -0.461 175.681 176.117 0.042 0.000 1.036 170 I CA -0.371 60.956 61.300 0.046 0.000 1.074 170 I CB 2.134 40.161 38.000 0.046 0.000 1.258 170 I HN 0.124 nan 8.210 nan 0.000 0.430 171 S N 2.194 117.919 115.700 0.042 0.000 2.541 171 S HA 0.558 5.027 4.470 -0.001 0.000 0.271 171 S C -0.545 174.080 174.600 0.041 0.000 1.133 171 S CA -0.828 57.395 58.200 0.038 0.000 0.876 171 S CB 1.677 64.899 63.200 0.037 0.000 1.105 171 S HN 0.688 nan 8.310 nan 0.000 0.470 172 S N 0.685 116.416 115.700 0.051 0.000 2.603 172 S HA 0.349 4.818 4.470 -0.001 0.000 0.268 172 S C 0.799 175.437 174.600 0.063 0.000 1.317 172 S CA -0.370 57.871 58.200 0.070 0.000 1.012 172 S CB 0.910 64.175 63.200 0.109 0.000 0.926 172 S HN 0.894 nan 8.310 nan 0.000 0.539 173 E N 0.102 120.343 120.200 0.068 0.000 2.150 173 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 173 E C 1.419 178.050 176.600 0.052 0.000 0.985 173 E CA 0.925 57.352 56.400 0.045 0.000 0.814 173 E CB -0.221 29.506 29.700 0.045 0.000 0.752 173 E HN 0.842 nan 8.360 nan 0.000 0.466 174 Y N 0.379 120.679 120.300 -0.001 0.000 2.128 174 Y HA -0.163 4.386 4.550 -0.001 0.000 0.284 174 Y C 2.047 177.945 175.900 -0.003 0.000 1.154 174 Y CA 2.087 60.186 58.100 -0.002 0.000 1.149 174 Y CB -0.831 37.630 38.460 0.001 0.000 0.976 174 Y HN 0.035 nan 8.280 nan 0.000 0.505 175 G N -0.389 108.357 108.800 -0.090 0.000 2.433 175 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 175 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 175 G C 1.792 176.605 174.900 -0.145 0.000 1.186 175 G CA 1.588 46.599 45.100 -0.150 0.000 0.779 175 G HN 0.361 nan 8.290 nan 0.000 0.543 176 V N 1.855 121.723 119.914 -0.076 0.000 2.278 176 V HA -0.315 3.804 4.120 -0.001 0.000 0.251 176 V C 2.696 178.729 176.094 -0.101 0.000 1.062 176 V CA 2.228 64.489 62.300 -0.064 0.000 1.038 176 V CB -0.534 31.267 31.823 -0.038 0.000 0.646 176 V HN 0.574 nan 8.190 nan 0.000 0.447 177 N N 0.245 118.867 118.700 -0.129 0.000 2.142 177 N HA -0.219 4.521 4.740 -0.001 0.000 0.186 177 N C 2.032 177.428 175.510 -0.190 0.000 1.023 177 N CA 1.851 54.815 53.050 -0.142 0.000 0.852 177 N CB -0.111 38.302 38.487 -0.122 0.000 0.998 177 N HN 0.533 nan 8.380 nan 0.000 0.424 178 K N 0.487 120.706 120.400 -0.301 0.000 2.147 178 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 178 K C 2.146 178.648 176.600 -0.163 0.000 1.049 178 K CA 0.770 56.884 56.287 -0.289 0.000 0.936 178 K CB 0.057 32.286 32.500 -0.452 0.000 0.722 178 K HN 0.225 nan 8.250 nan 0.000 0.446 179 I N 0.674 121.170 120.570 -0.123 0.000 2.277 179 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 179 I C 1.949 178.038 176.117 -0.047 0.000 1.094 179 I CA 0.836 62.113 61.300 -0.039 0.000 1.393 179 I CB -0.099 37.884 38.000 -0.027 0.000 1.078 179 I HN 0.108 nan 8.210 nan 0.000 0.417 180 L N -0.169 121.001 121.223 -0.089 0.000 2.465 180 L HA -0.080 4.259 4.340 -0.001 0.000 0.224 180 L C 2.359 179.149 176.870 -0.134 0.000 1.145 180 L CA 0.592 55.363 54.840 -0.114 0.000 0.834 180 L CB -0.355 41.639 42.059 -0.107 0.000 0.944 180 L HN 0.151 nan 8.230 nan 0.000 0.451 181 S N -0.631 114.989 115.700 -0.133 0.000 2.446 181 S HA -0.078 4.392 4.470 -0.001 0.000 0.225 181 S C 1.937 176.427 174.600 -0.182 0.000 1.016 181 S CA 0.747 58.864 58.200 -0.139 0.000 0.943 181 S CB 0.253 63.378 63.200 -0.125 0.000 0.786 181 S HN 0.329 nan 8.310 nan 0.000 0.508 182 K N -0.204 120.055 120.400 -0.236 0.000 2.202 182 K HA 0.090 4.409 4.320 -0.001 0.000 0.201 182 K C -0.739 175.476 176.600 -0.640 0.000 1.051 182 K CA 0.575 56.604 56.287 -0.430 0.000 0.977 182 K CB 0.249 32.444 32.500 -0.508 0.000 0.792 182 K HN 0.279 nan 8.250 nan 0.000 0.469 183 Y N 0.262 120.382 120.300 -0.301 0.000 2.646 183 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 183 Y C -2.232 173.254 175.900 -0.690 0.000 1.004 183 Y CA -2.308 55.407 58.100 -0.642 0.000 1.301 183 Y CB 1.825 39.866 38.460 -0.697 0.000 1.093 183 Y HN 0.089 nan 8.280 nan 0.000 0.530 184 P HA -0.123 nan 4.420 nan 0.000 0.222 184 P C 1.191 178.350 177.300 -0.236 0.000 1.153 184 P CA 1.061 64.013 63.100 -0.247 0.000 0.798 184 P CB 0.002 31.639 31.700 -0.105 0.000 0.796 185 F N -1.913 118.019 119.950 -0.030 0.000 2.661 185 F HA 0.176 4.702 4.527 -0.001 0.000 0.298 185 F C 0.860 176.579 175.800 -0.135 0.000 1.137 185 F CA -0.653 57.298 58.000 -0.081 0.000 1.454 185 F CB -1.566 37.425 39.000 -0.015 0.000 1.103 185 F HN -0.236 nan 8.300 nan 0.000 0.577 186 I N 0.812 121.211 120.570 -0.286 0.000 2.692 186 I HA -0.071 4.099 4.170 -0.001 0.000 0.284 186 I C -0.628 175.418 176.117 -0.119 0.000 1.159 186 I CA -0.141 61.097 61.300 -0.103 0.000 1.423 186 I CB 0.385 38.276 38.000 -0.182 0.000 1.380 186 I HN -0.020 nan 8.210 nan 0.000 0.580 187 Y N 6.417 126.667 120.300 -0.083 0.000 2.504 187 Y HA 0.353 4.903 4.550 -0.001 0.000 0.339 187 Y C 0.050 176.062 175.900 0.188 0.000 0.974 187 Y CA -0.355 57.753 58.100 0.013 0.000 1.232 187 Y CB 0.845 39.129 38.460 -0.294 0.000 1.108 187 Y HN 0.377 nan 8.280 nan 0.000 0.509 188 L N 5.120 126.502 121.223 0.265 0.000 2.255 188 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 188 L C -1.369 175.650 176.870 0.248 0.000 1.046 188 L CA -0.386 54.599 54.840 0.243 0.000 0.816 188 L CB 0.158 42.275 42.059 0.098 0.000 1.197 188 L HN 0.426 nan 8.230 nan 0.000 0.427 189 F N 3.174 123.247 119.950 0.205 0.000 2.422 189 F HA 0.633 5.159 4.527 -0.001 0.000 0.333 189 F C 0.519 176.397 175.800 0.130 0.000 1.095 189 F CA -0.235 57.883 58.000 0.197 0.000 1.038 189 F CB 2.125 41.219 39.000 0.157 0.000 1.156 189 F HN 0.319 nan 8.300 nan 0.000 0.483 190 T N 1.489 116.195 114.554 0.253 0.000 2.830 190 T HA 0.364 4.714 4.350 -0.001 0.000 0.322 190 T C -0.002 174.779 174.700 0.135 0.000 1.501 190 T CA -0.501 61.696 62.100 0.163 0.000 1.036 190 T CB 1.262 70.194 68.868 0.106 0.000 1.379 190 T HN 0.210 nan 8.240 nan 0.000 0.493 191 V N 1.426 121.402 119.914 0.103 0.000 2.685 191 V HA 0.578 4.697 4.120 -0.001 0.000 0.244 191 V C 1.050 177.182 176.094 0.063 0.000 1.054 191 V CA 1.312 63.663 62.300 0.085 0.000 1.076 191 V CB 0.011 31.874 31.823 0.067 0.000 0.725 191 V HN 0.990 nan 8.190 nan 0.000 0.467 192 A N -0.463 122.390 122.820 0.055 0.000 2.549 192 A HA 0.776 5.096 4.320 -0.001 0.000 0.297 192 A C -1.201 176.408 177.584 0.041 0.000 1.061 192 A CA -0.419 51.644 52.037 0.044 0.000 0.690 192 A CB 1.509 20.533 19.000 0.040 0.000 1.287 192 A HN 0.145 nan 8.150 nan 0.000 0.402 193 I N 2.280 122.870 120.570 0.033 0.000 2.405 193 I HA 0.231 4.400 4.170 -0.001 0.000 0.280 193 I C -1.010 175.126 176.117 0.032 0.000 1.027 193 I CA -0.572 60.746 61.300 0.030 0.000 1.161 193 I CB 1.418 39.430 38.000 0.020 0.000 1.300 193 I HN 0.534 nan 8.210 nan 0.000 0.463 194 D N 8.765 129.188 120.400 0.038 0.000 2.302 194 D HA 0.154 4.794 4.640 -0.001 0.000 0.248 194 D C -1.139 175.186 176.300 0.042 0.000 1.094 194 D CA -1.677 52.347 54.000 0.040 0.000 0.897 194 D CB 1.221 42.048 40.800 0.045 0.000 1.200 194 D HN 0.267 nan 8.370 nan 0.000 0.429 195 P HA -0.168 nan 4.420 nan 0.000 0.213 195 P C 0.250 177.575 177.300 0.043 0.000 1.170 195 P CA 1.525 64.647 63.100 0.037 0.000 0.902 195 P CB 0.434 32.151 31.700 0.029 0.000 0.789 196 E N -0.045 120.179 120.200 0.040 0.000 2.412 196 E HA 0.622 4.972 4.350 -0.001 0.000 0.255 196 E C -0.582 176.043 176.600 0.041 0.000 0.933 196 E CA -1.189 55.232 56.400 0.035 0.000 0.823 196 E CB 1.784 31.497 29.700 0.022 0.000 1.352 196 E HN 0.127 nan 8.360 nan 0.000 0.406 197 L N -0.631 120.608 121.223 0.027 0.000 2.565 197 L HA 0.504 4.844 4.340 -0.001 0.000 0.261 197 L C -1.042 175.838 176.870 0.017 0.000 0.932 197 L CA -1.287 53.575 54.840 0.037 0.000 0.878 197 L CB 1.415 43.493 42.059 0.033 0.000 1.333 197 L HN 0.637 nan 8.230 nan 0.000 0.409 198 N N 1.530 120.253 118.700 0.038 0.000 2.262 198 N HA 0.108 4.848 4.740 -0.001 0.000 0.260 198 N C 0.303 175.816 175.510 0.005 0.000 1.305 198 N CA -0.096 52.965 53.050 0.017 0.000 0.913 198 N CB -0.097 38.402 38.487 0.020 0.000 1.116 198 N HN 0.735 nan 8.380 nan 0.000 0.512 199 N N -0.810 117.888 118.700 -0.003 0.000 2.364 199 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 199 N C 0.851 176.362 175.510 0.003 0.000 1.022 199 N CA 0.960 54.004 53.050 -0.010 0.000 0.883 199 N CB 0.026 38.505 38.487 -0.012 0.000 0.965 199 N HN 0.443 nan 8.380 nan 0.000 0.438 200 K N -1.158 119.255 120.400 0.021 0.000 2.044 200 K HA 0.218 4.537 4.320 -0.001 0.000 0.204 200 K C 1.324 177.973 176.600 0.082 0.000 1.045 200 K CA 1.278 57.592 56.287 0.045 0.000 0.951 200 K CB -0.167 32.358 32.500 0.041 0.000 0.738 200 K HN 0.265 nan 8.250 nan 0.000 0.443 201 G N 0.060 108.926 108.800 0.110 0.000 2.276 201 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.177 201 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.177 201 G C -0.659 174.332 174.900 0.152 0.000 1.017 201 G CA -0.620 44.542 45.100 0.103 0.000 0.750 201 G HN 0.090 nan 8.290 nan 0.000 0.506 202 Y N 0.484 120.788 120.300 0.006 0.000 2.307 202 Y HA 0.664 5.213 4.550 -0.001 0.000 0.324 202 Y C 1.288 177.201 175.900 0.021 0.000 1.238 202 Y CA -0.642 57.468 58.100 0.016 0.000 1.280 202 Y CB 0.767 39.233 38.460 0.010 0.000 1.248 202 Y HN 0.103 nan 8.280 nan 0.000 0.508 203 I N 4.571 125.190 120.570 0.081 0.000 2.416 203 I HA 0.154 4.324 4.170 -0.001 0.000 0.288 203 I C -0.732 175.452 176.117 0.111 0.000 1.051 203 I CA 0.011 61.353 61.300 0.071 0.000 1.375 203 I CB 0.320 38.335 38.000 0.025 0.000 1.407 203 I HN 0.244 nan 8.210 nan 0.000 0.516 204 L N 8.502 129.777 121.223 0.087 0.000 2.329 204 L HA 0.412 4.751 4.340 -0.001 0.000 0.279 204 L C -1.496 175.408 176.870 0.055 0.000 1.014 204 L CA -1.338 53.547 54.840 0.075 0.000 0.814 204 L CB 2.066 44.161 42.059 0.061 0.000 1.257 204 L HN 0.407 nan 8.230 nan 0.000 0.424 205 P HA 0.003 nan 4.420 nan 0.000 0.227 205 P C 0.889 178.236 177.300 0.078 0.000 1.161 205 P CA 0.952 64.085 63.100 0.055 0.000 0.788 205 P CB 0.602 32.325 31.700 0.037 0.000 0.822 206 G N 1.710 110.557 108.800 0.078 0.000 2.596 206 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.295 206 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.295 206 G C 0.229 175.194 174.900 0.108 0.000 1.240 206 G CA 0.862 46.018 45.100 0.093 0.000 0.985 206 G HN 0.455 nan 8.290 nan 0.000 0.555 207 L N -2.460 118.850 121.223 0.145 0.000 3.826 207 L HA 0.691 5.030 4.340 -0.001 0.000 0.362 207 L C 1.093 178.068 176.870 0.175 0.000 1.235 207 L CA 0.956 55.904 54.840 0.181 0.000 1.207 207 L CB 0.140 42.358 42.059 0.265 0.000 1.518 207 L HN 2.723 nan 8.230 nan 0.000 0.628 208 G N 0.138 109.062 108.800 0.205 0.000 2.568 208 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.222 208 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.222 208 G C -1.133 173.932 174.900 0.275 0.000 1.321 208 G CA 0.007 45.257 45.100 0.250 0.000 0.893 208 G HN 0.363 nan 8.290 nan 0.000 0.569 209 D N 1.596 122.127 120.400 0.217 0.000 2.374 209 D HA 0.504 5.144 4.640 -0.001 0.000 0.240 209 D C 1.569 177.890 176.300 0.035 0.000 1.229 209 D CA 0.794 54.883 54.000 0.149 0.000 0.895 209 D CB 0.854 41.742 40.800 0.145 0.000 1.046 209 D HN 0.838 nan 8.370 nan 0.000 0.498 210 A N 3.891 126.775 122.820 0.107 0.000 1.883 210 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 210 A C 2.085 179.795 177.584 0.210 0.000 1.186 210 A CA 1.907 54.090 52.037 0.244 0.000 0.624 210 A CB -0.892 18.302 19.000 0.324 0.000 0.822 210 A HN 0.625 nan 8.150 nan 0.000 0.444 211 G N -0.420 108.471 108.800 0.151 0.000 2.476 211 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.218 211 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.218 211 G C 1.262 176.263 174.900 0.169 0.000 1.164 211 G CA 1.244 46.426 45.100 0.137 0.000 0.768 211 G HN 0.538 nan 8.290 nan 0.000 0.560 212 D N -0.047 120.388 120.400 0.058 0.000 2.149 212 D HA -0.038 4.602 4.640 -0.001 0.000 0.201 212 D C 2.698 178.980 176.300 -0.031 0.000 0.972 212 D CA 0.380 54.400 54.000 0.033 0.000 0.835 212 D CB -0.025 40.778 40.800 0.006 0.000 0.966 212 D HN 0.094 nan 8.370 nan 0.000 0.476 213 R N 0.821 121.193 120.500 -0.213 0.000 2.092 213 R HA -0.011 4.328 4.340 -0.001 0.000 0.231 213 R C 2.105 178.250 176.300 -0.257 0.000 1.119 213 R CA 0.843 56.637 56.100 -0.510 0.000 0.970 213 R CB -0.513 28.891 30.300 -1.493 0.000 0.864 213 R HN 0.114 nan 8.270 nan 0.000 0.440 214 A N -0.091 122.750 122.820 0.034 0.000 1.855 214 A HA -0.016 4.304 4.320 -0.001 0.000 0.213 214 A C 1.971 179.611 177.584 0.094 0.000 1.195 214 A CA 0.804 52.988 52.037 0.245 0.000 0.610 214 A CB -0.556 18.686 19.000 0.403 0.000 0.837 214 A HN 0.224 nan 8.150 nan 0.000 0.444 215 F N -0.218 119.760 119.950 0.046 0.000 2.512 215 F HA 0.335 4.864 4.527 0.003 0.000 0.296 215 F C 1.701 177.511 175.800 0.017 0.000 1.110 215 F CA 0.679 58.701 58.000 0.035 0.000 1.446 215 F CB -0.155 38.867 39.000 0.036 0.000 1.092 215 F HN 0.505 nan 8.300 nan 0.000 0.554 216 G N 0.000 108.900 108.800 0.166 0.000 5.446 216 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.151 45.100 0.085 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925