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 3dga_1_D DATA FIRST_RESID 281 DATA SEQUENCE DDDDEEEDDF VYFNFNKEKE EKNKNSIHPN DFQIYNSLKY KYHPEYQYLN DATA SEQUENCE IIYDIMMNGN KQSDRTGVGV LSKFGYIMKF DLSQYFPLLT TKKLFLRGII DATA SEQUENCE EELLWFIRGE TNGNTLLNKN VRIWEANGTR EFLDNRKLFH REVNDLGPIY DATA SEQUENCE GFQWRHFGAE YTNMYDNYEN KGVDQLKNII NLIKNDPTSR RILLCAWNVK DATA SEQUENCE DLDQMALPPC HILCQFYVFD GKLSCIMYQR SCDLGLGVPF NIASYSIFTH DATA SEQUENCE MIAQVCNLQP AQFIHVLGNA HVYNNHIDSL KIQLNRIPYP FPTLKLNPDI DATA SEQUENCE KNIEDFTISD FTIQNYVHHE KISMDM 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 281 D HA 0.000 nan 4.640 nan 0.000 0.175 281 D C 0.000 176.291 176.300 -0.016 0.000 2.045 281 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 281 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 282 D N 1.352 121.743 120.400 -0.015 0.000 2.074 282 D HA 0.016 4.682 4.640 0.045 0.000 0.221 282 D C 0.229 176.520 176.300 -0.015 0.000 0.972 282 D CA 0.887 54.879 54.000 -0.013 0.000 0.901 282 D CB 0.343 41.136 40.800 -0.012 0.000 1.047 282 D HN 0.415 nan 8.370 nan 0.000 0.453 283 D N -1.580 118.809 120.400 -0.018 0.000 2.989 283 D HA 0.068 4.735 4.640 0.045 0.000 0.284 283 D C 0.543 176.826 176.300 -0.028 0.000 1.212 283 D CA -0.351 53.638 54.000 -0.020 0.000 1.055 283 D CB 0.635 41.426 40.800 -0.015 0.000 1.351 283 D HN -0.000 nan 8.370 nan 0.000 0.611 284 D N -0.368 120.015 120.400 -0.029 0.000 2.240 284 D HA -0.124 4.543 4.640 0.045 0.000 0.206 284 D C 1.344 177.618 176.300 -0.043 0.000 0.963 284 D CA 0.963 54.940 54.000 -0.039 0.000 0.863 284 D CB -0.582 40.196 40.800 -0.036 0.000 0.973 284 D HN 0.666 nan 8.370 nan 0.000 0.501 285 E N 1.010 121.191 120.200 -0.032 0.000 2.197 285 E HA -0.359 4.018 4.350 0.045 0.000 0.205 285 E C 1.625 178.192 176.600 -0.054 0.000 1.029 285 E CA 1.622 58.003 56.400 -0.033 0.000 0.828 285 E CB -0.563 29.131 29.700 -0.009 0.000 0.737 285 E HN 0.228 nan 8.360 nan 0.000 0.464 286 E N 0.742 120.913 120.200 -0.050 0.000 2.455 286 E HA -0.155 4.222 4.350 0.045 0.000 0.202 286 E C 1.214 177.770 176.600 -0.074 0.000 1.045 286 E CA 1.101 57.464 56.400 -0.061 0.000 0.872 286 E CB 0.071 29.743 29.700 -0.046 0.000 0.792 286 E HN 0.532 nan 8.360 nan 0.000 0.542 287 E N -0.632 119.520 120.200 -0.080 0.000 2.385 287 E HA -0.067 4.310 4.350 0.045 0.000 0.194 287 E C 0.971 177.517 176.600 -0.090 0.000 1.013 287 E CA 0.430 56.783 56.400 -0.077 0.000 0.866 287 E CB 0.212 29.857 29.700 -0.092 0.000 0.832 287 E HN 0.211 nan 8.360 nan 0.000 0.500 288 D N 1.178 121.470 120.400 -0.181 0.000 2.137 288 D HA -0.111 4.555 4.640 0.045 0.000 0.202 288 D C 1.391 177.240 176.300 -0.751 0.000 0.970 288 D CA 0.780 54.543 54.000 -0.395 0.000 0.837 288 D CB -0.069 40.542 40.800 -0.315 0.000 0.981 288 D HN 0.016 nan 8.370 nan 0.000 0.475 289 D N -0.288 119.836 120.400 -0.460 0.000 2.182 289 D HA -0.172 4.494 4.640 0.045 0.000 0.201 289 D C 1.768 177.830 176.300 -0.397 0.000 0.986 289 D CA 0.415 54.174 54.000 -0.402 0.000 0.847 289 D CB -0.327 40.305 40.800 -0.279 0.000 0.942 289 D HN 0.212 nan 8.370 nan 0.000 0.467 290 F N 1.122 120.862 119.950 -0.349 0.000 2.171 290 F HA -0.192 4.361 4.527 0.044 0.000 0.300 290 F C 2.153 177.898 175.800 -0.092 0.000 1.090 290 F CA 0.892 58.782 58.000 -0.183 0.000 1.293 290 F CB -0.037 38.889 39.000 -0.122 0.000 1.013 290 F HN -0.203 nan 8.300 nan 0.000 0.486 291 V N -0.729 119.122 119.914 -0.105 0.000 2.453 291 V HA -0.286 3.861 4.120 0.045 0.000 0.247 291 V C 2.082 178.196 176.094 0.034 0.000 1.048 291 V CA 1.601 63.857 62.300 -0.074 0.000 1.049 291 V CB -1.113 30.647 31.823 -0.106 0.000 0.672 291 V HN 0.290 nan 8.190 nan 0.000 0.457 292 Y N -1.001 119.350 120.300 0.085 0.000 2.145 292 Y HA -0.108 4.469 4.550 0.045 0.000 0.286 292 Y C 2.325 178.444 175.900 0.365 0.000 1.145 292 Y CA 0.560 58.753 58.100 0.154 0.000 1.148 292 Y CB -1.233 37.276 38.460 0.082 0.000 0.981 292 Y HN 0.179 nan 8.280 nan 0.000 0.507 293 F N 0.280 120.326 119.950 0.159 0.000 2.333 293 F HA -0.149 4.405 4.527 0.044 0.000 0.300 293 F C 1.511 177.384 175.800 0.120 0.000 1.083 293 F CA 0.791 58.867 58.000 0.126 0.000 1.395 293 F CB -0.701 38.277 39.000 -0.037 0.000 1.056 293 F HN 0.168 nan 8.300 nan 0.000 0.529 294 N N -0.025 118.789 118.700 0.190 0.000 2.276 294 N HA -0.022 4.745 4.740 0.045 0.000 0.212 294 N C 1.517 177.067 175.510 0.066 0.000 1.127 294 N CA 0.022 53.081 53.050 0.014 0.000 0.834 294 N CB -0.223 38.187 38.487 -0.129 0.000 1.014 294 N HN 0.288 nan 8.380 nan 0.000 0.491 295 F N 0.355 120.330 119.950 0.042 0.000 2.333 295 F HA 0.053 4.607 4.527 0.045 0.000 0.300 295 F C 1.487 177.297 175.800 0.018 0.000 1.083 295 F CA 0.716 58.746 58.000 0.050 0.000 1.395 295 F CB -0.538 38.509 39.000 0.079 0.000 1.056 295 F HN -0.121 nan 8.300 nan 0.000 0.529 296 N N -0.142 117.908 118.700 -1.084 0.000 2.254 296 N HA 0.008 4.775 4.740 0.045 0.000 0.190 296 N C 0.404 175.686 175.510 -0.381 0.000 1.107 296 N CA -0.015 52.524 53.050 -0.851 0.000 0.869 296 N CB 0.089 37.913 38.487 -1.104 0.000 0.983 296 N HN -0.041 nan 8.380 nan 0.000 0.487 297 K N 0.964 121.206 120.400 -0.264 0.000 2.218 297 K HA -0.010 4.337 4.320 0.045 0.000 0.250 297 K C 0.113 176.650 176.600 -0.105 0.000 1.024 297 K CA 0.393 56.592 56.287 -0.148 0.000 0.842 297 K CB 0.061 32.505 32.500 -0.094 0.000 1.041 297 K HN 0.161 nan 8.250 nan 0.000 0.522 298 E N 1.544 121.702 120.200 -0.069 0.000 2.259 298 E HA 0.081 4.458 4.350 0.045 0.000 0.281 298 E C -0.001 176.583 176.600 -0.027 0.000 1.027 298 E CA -0.017 56.354 56.400 -0.048 0.000 0.838 298 E CB 1.029 30.704 29.700 -0.042 0.000 1.066 298 E HN 0.343 nan 8.360 nan 0.000 0.401 299 K N 3.200 123.588 120.400 -0.020 0.000 3.239 299 K HA 0.157 4.504 4.320 0.045 0.000 0.204 299 K C -0.619 175.981 176.600 -0.001 0.000 1.126 299 K CA -0.037 56.248 56.287 -0.005 0.000 0.948 299 K CB 0.456 32.957 32.500 0.001 0.000 0.818 299 K HN 0.385 nan 8.250 nan 0.000 0.480 300 E N 1.192 121.390 120.200 -0.004 0.000 2.179 300 E HA 0.070 4.447 4.350 0.045 0.000 0.275 300 E C 0.395 176.996 176.600 0.003 0.000 0.945 300 E CA -0.444 55.955 56.400 -0.002 0.000 0.792 300 E CB 1.535 31.231 29.700 -0.008 0.000 1.125 300 E HN 0.251 nan 8.360 nan 0.000 0.397 301 E N 2.847 123.052 120.200 0.009 0.000 2.017 301 E HA -0.200 4.177 4.350 0.045 0.000 0.193 301 E C 0.321 176.926 176.600 0.009 0.000 0.997 301 E CA 1.263 57.672 56.400 0.016 0.000 0.804 301 E CB -0.452 29.260 29.700 0.021 0.000 0.757 301 E HN 0.402 nan 8.360 nan 0.000 0.448 302 K N 2.860 123.262 120.400 0.003 0.000 2.146 302 K HA 0.091 4.438 4.320 0.045 0.000 0.220 302 K C 0.425 177.012 176.600 -0.022 0.000 1.227 302 K CA -0.160 56.121 56.287 -0.010 0.000 1.185 302 K CB -0.433 32.062 32.500 -0.009 0.000 1.333 302 K HN -0.064 nan 8.250 nan 0.000 0.242 303 N N 2.525 121.210 118.700 -0.025 0.000 2.265 303 N HA -0.139 4.628 4.740 0.045 0.000 0.231 303 N C 0.965 176.447 175.510 -0.047 0.000 1.266 303 N CA 0.426 53.455 53.050 -0.035 0.000 0.862 303 N CB 0.603 39.066 38.487 -0.040 0.000 1.100 303 N HN 0.633 nan 8.380 nan 0.000 0.439 304 K N 1.916 122.288 120.400 -0.047 0.000 2.184 304 K HA -0.255 4.092 4.320 0.045 0.000 0.210 304 K C -0.149 176.418 176.600 -0.055 0.000 1.048 304 K CA 1.503 57.762 56.287 -0.048 0.000 0.931 304 K CB -0.048 32.423 32.500 -0.048 0.000 0.718 304 K HN 0.552 nan 8.250 nan 0.000 0.465 305 N N 0.161 118.819 118.700 -0.070 0.000 2.400 305 N HA 0.060 4.827 4.740 0.045 0.000 0.288 305 N C -0.800 174.653 175.510 -0.096 0.000 1.024 305 N CA -0.324 52.682 53.050 -0.074 0.000 0.894 305 N CB 1.758 40.198 38.487 -0.079 0.000 1.173 305 N HN 0.107 nan 8.380 nan 0.000 0.487 306 S N 1.915 117.557 115.700 -0.098 0.000 3.844 306 S HA 0.151 4.647 4.470 0.045 0.000 0.193 306 S C 0.094 174.541 174.600 -0.255 0.000 1.255 306 S CA -0.101 58.004 58.200 -0.158 0.000 1.028 306 S CB -1.146 62.001 63.200 -0.089 0.000 1.436 306 S HN 0.407 nan 8.310 nan 0.000 0.442 307 I N 1.450 121.853 120.570 -0.278 0.000 2.647 307 I HA 0.332 4.529 4.170 0.045 0.000 0.295 307 I C -0.967 174.968 176.117 -0.302 0.000 1.078 307 I CA -1.173 59.983 61.300 -0.241 0.000 1.048 307 I CB 1.966 39.998 38.000 0.052 0.000 1.239 307 I HN 0.302 nan 8.210 nan 0.000 0.421 308 H N 5.036 124.128 119.070 0.035 0.000 2.724 308 H HA 0.267 4.849 4.556 0.044 0.000 0.278 308 H C -2.181 173.178 175.328 0.051 0.000 1.159 308 H CA -2.455 53.618 56.048 0.041 0.000 1.254 308 H CB 0.249 30.011 29.762 0.001 0.000 1.412 308 H HN 0.260 nan 8.280 nan 0.000 0.488 309 P HA -0.224 nan 4.420 nan 0.000 0.224 309 P C 0.992 178.439 177.300 0.245 0.000 1.138 309 P CA 0.987 64.371 63.100 0.472 0.000 0.780 309 P CB 0.205 32.174 31.700 0.448 0.000 0.755 310 N N -0.699 118.078 118.700 0.128 0.000 2.443 310 N HA -0.120 4.647 4.740 0.045 0.000 0.184 310 N C 0.976 176.478 175.510 -0.014 0.000 1.037 310 N CA 1.031 54.117 53.050 0.060 0.000 0.896 310 N CB -0.246 38.261 38.487 0.034 0.000 0.959 310 N HN 0.305 nan 8.380 nan 0.000 0.442 311 D N -0.430 119.890 120.400 -0.134 0.000 2.213 311 D HA -0.037 4.630 4.640 0.045 0.000 0.205 311 D C 0.566 176.701 176.300 -0.275 0.000 0.961 311 D CA 0.468 54.302 54.000 -0.278 0.000 0.853 311 D CB -0.185 40.335 40.800 -0.467 0.000 0.967 311 D HN 0.231 nan 8.370 nan 0.000 0.496 312 F N 1.608 121.623 119.950 0.107 0.000 2.757 312 F HA 0.176 4.729 4.527 0.043 0.000 0.292 312 F C 2.113 177.992 175.800 0.131 0.000 1.204 312 F CA -0.304 57.780 58.000 0.139 0.000 1.417 312 F CB -0.540 38.600 39.000 0.233 0.000 1.001 312 F HN -0.170 nan 8.300 nan 0.000 0.508 313 Q N 0.937 120.833 119.800 0.161 0.000 2.045 313 Q HA -0.222 4.145 4.340 0.045 0.000 0.206 313 Q C 2.219 178.271 176.000 0.086 0.000 0.991 313 Q CA 2.293 58.156 55.803 0.100 0.000 0.851 313 Q CB -0.107 28.655 28.738 0.040 0.000 0.911 313 Q HN 0.530 nan 8.270 nan 0.000 0.418 314 I N -0.597 120.026 120.570 0.089 0.000 2.179 314 I HA -0.286 3.911 4.170 0.045 0.000 0.242 314 I C 2.198 178.359 176.117 0.073 0.000 1.088 314 I CA 1.291 62.627 61.300 0.060 0.000 1.357 314 I CB -0.570 37.464 38.000 0.057 0.000 1.051 314 I HN 0.343 nan 8.210 nan 0.000 0.409 315 Y N 2.600 122.915 120.300 0.025 0.000 2.102 315 Y HA -0.325 4.252 4.550 0.046 0.000 0.280 315 Y C 2.396 178.224 175.900 -0.120 0.000 1.178 315 Y CA 1.913 60.001 58.100 -0.020 0.000 1.146 315 Y CB -0.460 38.009 38.460 0.014 0.000 0.968 315 Y HN 0.215 nan 8.280 nan 0.000 0.504 316 N N -0.495 118.143 118.700 -0.103 0.000 2.409 316 N HA -0.104 4.663 4.740 0.045 0.000 0.179 316 N C 1.906 177.295 175.510 -0.202 0.000 1.032 316 N CA 1.190 54.108 53.050 -0.220 0.000 0.898 316 N CB -0.380 38.097 38.487 -0.018 0.000 0.971 316 N HN 0.503 nan 8.380 nan 0.000 0.441 317 S N 0.250 115.870 115.700 -0.134 0.000 2.555 317 S HA 0.065 4.561 4.470 0.045 0.000 0.230 317 S C 0.828 175.312 174.600 -0.193 0.000 0.978 317 S CA -0.120 58.002 58.200 -0.130 0.000 0.934 317 S CB -0.330 62.825 63.200 -0.074 0.000 0.766 317 S HN 0.128 nan 8.310 nan 0.000 0.533 318 L N 1.591 122.653 121.223 -0.269 0.000 2.331 318 L HA 0.378 4.745 4.340 0.045 0.000 0.278 318 L C 1.328 177.952 176.870 -0.411 0.000 1.106 318 L CA -0.650 53.993 54.840 -0.329 0.000 0.824 318 L CB 1.093 42.909 42.059 -0.405 0.000 1.142 318 L HN 0.098 nan 8.230 nan 0.000 0.443 319 K N 3.034 123.169 120.400 -0.441 0.000 2.056 319 K HA 0.039 4.385 4.320 0.045 0.000 0.205 319 K C -0.350 175.779 176.600 -0.785 0.000 1.035 319 K CA 1.220 57.125 56.287 -0.636 0.000 0.955 319 K CB 0.077 32.126 32.500 -0.752 0.000 0.769 319 K HN 0.316 nan 8.250 nan 0.000 0.447 320 Y N 1.338 121.389 120.300 -0.414 0.000 2.331 320 Y HA 0.398 4.975 4.550 0.044 0.000 0.338 320 Y C -0.619 174.853 175.900 -0.714 0.000 0.976 320 Y CA -0.730 56.960 58.100 -0.683 0.000 1.137 320 Y CB 1.602 39.577 38.460 -0.808 0.000 1.172 320 Y HN -0.096 nan 8.280 nan 0.000 0.478 321 K N 4.241 124.283 120.400 -0.597 0.000 2.682 321 K HA 0.234 4.581 4.320 0.045 0.000 0.189 321 K C -0.790 175.724 176.600 -0.142 0.000 1.062 321 K CA -0.310 55.609 56.287 -0.613 0.000 0.997 321 K CB 0.355 32.158 32.500 -1.162 0.000 1.405 321 K HN 0.616 nan 8.250 nan 0.000 0.588 322 Y N -0.475 119.855 120.300 0.050 0.000 2.466 322 Y HA 0.032 4.608 4.550 0.044 0.000 0.272 322 Y C 0.984 176.997 175.900 0.188 0.000 1.169 322 Y CA -0.492 57.672 58.100 0.107 0.000 1.285 322 Y CB -0.494 38.001 38.460 0.058 0.000 1.078 322 Y HN 0.448 nan 8.280 nan 0.000 0.523 323 H N 3.088 122.350 119.070 0.321 0.000 2.929 323 H HA 0.025 4.609 4.556 0.046 0.000 0.317 323 H C -1.765 173.700 175.328 0.228 0.000 1.031 323 H CA -1.534 54.631 56.048 0.195 0.000 1.466 323 H CB 1.491 31.321 29.762 0.113 0.000 1.482 323 H HN 0.039 nan 8.280 nan 0.000 0.561 324 P HA -0.191 nan 4.420 nan 0.000 0.217 324 P C 1.252 178.904 177.300 0.587 0.000 1.148 324 P CA 1.606 64.938 63.100 0.386 0.000 0.834 324 P CB 0.172 32.101 31.700 0.381 0.000 0.783 325 E N -1.679 118.891 120.200 0.617 0.000 2.267 325 E HA -0.226 4.151 4.350 0.045 0.000 0.197 325 E C 1.242 177.964 176.600 0.204 0.000 0.998 325 E CA 0.838 57.473 56.400 0.391 0.000 0.830 325 E CB -0.428 29.262 29.700 -0.017 0.000 0.751 325 E HN 0.305 nan 8.360 nan 0.000 0.491 326 Y N 0.688 121.167 120.300 0.298 0.000 2.497 326 Y HA -0.116 4.462 4.550 0.047 0.000 0.292 326 Y C 2.163 178.183 175.900 0.200 0.000 1.137 326 Y CA 0.994 59.223 58.100 0.215 0.000 1.285 326 Y CB -0.041 38.516 38.460 0.161 0.000 0.991 326 Y HN 0.120 nan 8.280 nan 0.000 0.556 327 Q N -1.483 118.526 119.800 0.347 0.000 2.170 327 Q HA -0.248 4.119 4.340 0.045 0.000 0.203 327 Q C 1.736 177.854 176.000 0.198 0.000 0.976 327 Q CA 1.765 57.698 55.803 0.217 0.000 0.858 327 Q CB -0.340 28.466 28.738 0.113 0.000 0.907 327 Q HN 0.647 nan 8.270 nan 0.000 0.433 328 Y N 1.025 121.421 120.300 0.160 0.000 2.153 328 Y HA -0.150 4.426 4.550 0.043 0.000 0.289 328 Y C 1.858 177.762 175.900 0.007 0.000 1.119 328 Y CA 1.163 59.309 58.100 0.077 0.000 1.116 328 Y CB -0.442 38.087 38.460 0.115 0.000 1.004 328 Y HN -0.051 nan 8.280 nan 0.000 0.501 329 L N 0.686 121.876 121.223 -0.056 0.000 2.021 329 L HA -0.347 4.020 4.340 0.045 0.000 0.215 329 L C 2.190 178.992 176.870 -0.114 0.000 1.074 329 L CA 1.788 56.528 54.840 -0.167 0.000 0.760 329 L CB -0.849 41.219 42.059 0.015 0.000 0.889 329 L HN 0.333 nan 8.230 nan 0.000 0.433 330 N N 0.165 118.916 118.700 0.085 0.000 2.223 330 N HA -0.149 4.618 4.740 0.045 0.000 0.185 330 N C 1.872 177.372 175.510 -0.017 0.000 1.016 330 N CA 1.370 54.495 53.050 0.125 0.000 0.863 330 N CB -0.257 38.332 38.487 0.170 0.000 0.983 330 N HN 0.385 nan 8.380 nan 0.000 0.429 331 I N 0.916 121.374 120.570 -0.186 0.000 2.252 331 I HA -0.176 4.021 4.170 0.045 0.000 0.245 331 I C 2.104 177.982 176.117 -0.398 0.000 1.102 331 I CA 0.748 61.799 61.300 -0.414 0.000 1.385 331 I CB -0.110 37.513 38.000 -0.629 0.000 1.064 331 I HN 0.039 nan 8.210 nan 0.000 0.414 332 I N -0.266 120.050 120.570 -0.424 0.000 2.226 332 I HA -0.348 3.849 4.170 0.045 0.000 0.245 332 I C 2.613 178.572 176.117 -0.263 0.000 1.100 332 I CA 1.649 62.723 61.300 -0.376 0.000 1.374 332 I CB -0.389 37.325 38.000 -0.476 0.000 1.057 332 I HN 0.256 nan 8.210 nan 0.000 0.413 333 Y N 1.699 121.761 120.300 -0.396 0.000 2.163 333 Y HA -0.322 4.254 4.550 0.043 0.000 0.288 333 Y C 2.200 177.940 175.900 -0.266 0.000 1.136 333 Y CA 2.136 59.969 58.100 -0.445 0.000 1.147 333 Y CB -0.364 37.808 38.460 -0.480 0.000 0.987 333 Y HN 0.207 nan 8.280 nan 0.000 0.509 334 D N -0.103 120.236 120.400 -0.102 0.000 2.097 334 D HA -0.202 4.464 4.640 0.045 0.000 0.195 334 D C 2.076 178.307 176.300 -0.115 0.000 0.989 334 D CA 1.978 55.928 54.000 -0.083 0.000 0.827 334 D CB -0.355 40.495 40.800 0.082 0.000 0.966 334 D HN 0.472 nan 8.370 nan 0.000 0.456 335 I N -0.250 120.253 120.570 -0.113 0.000 2.286 335 I HA -0.229 3.968 4.170 0.045 0.000 0.248 335 I C 2.492 178.534 176.117 -0.123 0.000 1.115 335 I CA 0.684 61.939 61.300 -0.075 0.000 1.392 335 I CB -0.213 37.734 38.000 -0.089 0.000 1.065 335 I HN 0.135 nan 8.210 nan 0.000 0.418 336 M N -0.533 118.946 119.600 -0.202 0.000 2.132 336 M HA -0.171 4.336 4.480 0.045 0.000 0.263 336 M C 2.187 178.341 176.300 -0.244 0.000 1.065 336 M CA 1.592 56.774 55.300 -0.197 0.000 1.122 336 M CB -0.007 32.462 32.600 -0.219 0.000 1.365 336 M HN 0.176 nan 8.290 nan 0.000 0.411 337 M N -0.701 118.661 119.600 -0.398 0.000 2.388 337 M HA -0.022 4.484 4.480 0.045 0.000 0.265 337 M C 0.829 177.014 176.300 -0.192 0.000 1.088 337 M CA 1.240 56.324 55.300 -0.360 0.000 1.134 337 M CB -0.750 31.502 32.600 -0.580 0.000 1.384 337 M HN 0.272 nan 8.290 nan 0.000 0.447 338 N N -0.317 118.296 118.700 -0.145 0.000 2.143 338 N HA 0.136 4.903 4.740 0.045 0.000 0.222 338 N C 0.700 176.182 175.510 -0.047 0.000 1.264 338 N CA 0.090 53.093 53.050 -0.078 0.000 0.897 338 N CB 1.150 39.606 38.487 -0.052 0.000 1.092 338 N HN 0.194 nan 8.380 nan 0.000 0.516 339 G N 1.150 109.920 108.800 -0.049 0.000 2.491 339 G HA2 0.039 4.026 3.960 0.045 0.000 0.238 339 G HA3 0.039 4.026 3.960 0.045 0.000 0.238 339 G C 0.178 175.062 174.900 -0.026 0.000 1.277 339 G CA -0.148 44.939 45.100 -0.021 0.000 0.851 339 G HN 0.100 nan 8.290 nan 0.000 0.573 340 N N 0.906 119.596 118.700 -0.017 0.000 2.472 340 N HA 0.139 4.906 4.740 0.045 0.000 0.277 340 N C -0.111 175.382 175.510 -0.028 0.000 1.081 340 N CA -0.097 52.937 53.050 -0.026 0.000 0.973 340 N CB 1.745 40.214 38.487 -0.029 0.000 1.105 340 N HN 0.406 nan 8.380 nan 0.000 0.470 341 K N 2.199 122.582 120.400 -0.028 0.000 2.383 341 K HA 0.128 4.475 4.320 0.045 0.000 0.286 341 K C 0.016 176.599 176.600 -0.030 0.000 1.051 341 K CA 0.180 56.452 56.287 -0.026 0.000 0.974 341 K CB 0.563 33.050 32.500 -0.021 0.000 0.968 341 K HN 0.415 nan 8.250 nan 0.000 0.475 342 Q N 0.861 120.641 119.800 -0.034 0.000 2.456 342 Q HA 0.275 4.642 4.340 0.045 0.000 0.283 342 Q C -0.771 175.208 176.000 -0.034 0.000 1.084 342 Q CA -0.879 54.899 55.803 -0.041 0.000 0.801 342 Q CB 2.309 31.012 28.738 -0.059 0.000 1.434 342 Q HN 0.738 nan 8.270 nan 0.000 0.419 343 S N 0.206 115.888 115.700 -0.030 0.000 2.707 343 S HA 0.660 5.157 4.470 0.045 0.000 0.276 343 S C -0.620 173.964 174.600 -0.026 0.000 1.179 343 S CA -0.470 57.720 58.200 -0.017 0.000 0.992 343 S CB 1.375 64.568 63.200 -0.012 0.000 1.030 343 S HN 0.709 nan 8.310 nan 0.000 0.554 344 D N -0.944 119.452 120.400 -0.007 0.000 2.677 344 D HA 0.209 4.876 4.640 0.045 0.000 0.298 344 D C 0.359 176.667 176.300 0.012 0.000 1.250 344 D CA -0.905 53.088 54.000 -0.011 0.000 0.888 344 D CB 0.959 41.745 40.800 -0.023 0.000 1.397 344 D HN 0.553 nan 8.370 nan 0.000 0.461 345 R N -0.808 119.702 120.500 0.017 0.000 2.371 345 R HA -0.120 4.247 4.340 0.045 0.000 0.226 345 R C 1.325 177.645 176.300 0.034 0.000 1.132 345 R CA 2.206 58.322 56.100 0.027 0.000 1.027 345 R CB -0.338 29.987 30.300 0.041 0.000 0.848 345 R HN 0.618 nan 8.270 nan 0.000 0.479 346 T N -6.325 108.254 114.554 0.042 0.000 2.955 346 T HA 0.270 4.647 4.350 0.045 0.000 0.251 346 T C 1.375 176.085 174.700 0.016 0.000 1.002 346 T CA 0.472 62.587 62.100 0.025 0.000 0.970 346 T CB 0.898 69.768 68.868 0.003 0.000 1.091 346 T HN 0.275 nan 8.240 nan 0.000 0.495 347 G N 0.933 109.748 108.800 0.026 0.000 2.284 347 G HA2 -0.358 3.629 3.960 0.045 0.000 0.247 347 G HA3 -0.358 3.629 3.960 0.045 0.000 0.247 347 G C 1.102 176.017 174.900 0.025 0.000 1.012 347 G CA 0.396 45.507 45.100 0.018 0.000 0.618 347 G HN 0.631 nan 8.290 nan 0.000 0.521 348 V N 1.017 120.950 119.914 0.031 0.000 2.370 348 V HA 0.242 4.388 4.120 0.045 0.000 0.252 348 V C 1.987 178.123 176.094 0.069 0.000 1.068 348 V CA 2.497 64.819 62.300 0.037 0.000 1.061 348 V CB -1.349 30.479 31.823 0.009 0.000 0.656 348 V HN 2.413 nan 8.190 nan 0.000 0.455 349 G N -0.701 108.150 108.800 0.086 0.000 2.785 349 G HA2 0.212 4.199 3.960 0.045 0.000 0.686 349 G HA3 0.212 4.199 3.960 0.045 0.000 0.686 349 G C -0.851 174.092 174.900 0.071 0.000 1.155 349 G CA -0.166 44.967 45.100 0.056 0.000 0.760 349 G HN 1.449 nan 8.290 nan 0.000 0.624 350 V N -0.388 119.526 119.914 0.000 0.000 3.202 350 V HA 0.925 5.071 4.120 0.045 0.000 0.306 350 V C -0.334 175.736 176.094 -0.039 0.000 1.283 350 V CA -1.455 60.816 62.300 -0.049 0.000 1.065 350 V CB 2.042 33.750 31.823 -0.191 0.000 1.079 350 V HN 1.212 nan 8.190 nan 0.000 0.448 351 L N 2.471 123.672 121.223 -0.037 0.000 2.356 351 L HA 0.862 5.229 4.340 0.045 0.000 0.277 351 L C -0.226 176.643 176.870 -0.001 0.000 0.996 351 L CA -0.198 54.629 54.840 -0.022 0.000 0.822 351 L CB 1.991 44.035 42.059 -0.025 0.000 1.256 351 L HN 1.110 nan 8.230 nan 0.000 0.413 352 S N 2.479 118.187 115.700 0.014 0.000 2.564 352 S HA 0.763 5.260 4.470 0.045 0.000 0.274 352 S C -1.076 173.572 174.600 0.081 0.000 1.124 352 S CA -1.053 57.186 58.200 0.064 0.000 0.869 352 S CB 3.002 66.242 63.200 0.067 0.000 1.105 352 S HN 0.358 nan 8.310 nan 0.000 0.472 353 K N 0.334 120.830 120.400 0.160 0.000 2.433 353 K HA 0.616 4.963 4.320 0.045 0.000 0.252 353 K C -1.962 174.771 176.600 0.222 0.000 1.015 353 K CA -0.635 55.748 56.287 0.160 0.000 0.860 353 K CB 1.816 34.453 32.500 0.229 0.000 1.359 353 K HN 0.678 nan 8.250 nan 0.000 0.452 354 F N 0.294 120.173 119.950 -0.119 0.000 2.507 354 F HA 0.492 5.045 4.527 0.044 0.000 0.328 354 F C 0.007 175.656 175.800 -0.252 0.000 1.136 354 F CA -0.602 57.327 58.000 -0.119 0.000 0.930 354 F CB 1.482 40.439 39.000 -0.072 0.000 1.166 354 F HN 0.674 nan 8.300 nan 0.000 0.436 355 G N 4.675 113.200 108.800 -0.459 0.000 3.439 355 G HA2 -0.083 3.904 3.960 0.045 0.000 0.684 355 G HA3 -0.083 3.904 3.960 0.045 0.000 0.684 355 G C -1.872 172.690 174.900 -0.564 0.000 1.005 355 G CA -0.760 44.041 45.100 -0.499 0.000 0.837 355 G HN 0.730 nan 8.290 nan 0.000 0.470 356 Y N 0.609 120.793 120.300 -0.193 0.000 2.609 356 Y HA 0.776 5.353 4.550 0.046 0.000 0.336 356 Y C 0.208 176.002 175.900 -0.177 0.000 1.129 356 Y CA -1.071 56.935 58.100 -0.157 0.000 1.040 356 Y CB 2.201 40.570 38.460 -0.151 0.000 1.310 356 Y HN 0.759 nan 8.280 nan 0.000 0.460 357 I N 3.060 123.651 120.570 0.036 0.000 2.607 357 I HA 0.552 4.749 4.170 0.045 0.000 0.290 357 I C -1.704 174.345 176.117 -0.114 0.000 1.129 357 I CA -0.645 60.611 61.300 -0.072 0.000 1.042 357 I CB 1.149 39.097 38.000 -0.088 0.000 1.242 357 I HN 0.615 nan 8.210 nan 0.000 0.421 358 M N 7.076 126.556 119.600 -0.201 0.000 2.465 358 M HA 0.513 5.019 4.480 0.045 0.000 0.316 358 M C -1.306 174.672 176.300 -0.536 0.000 1.121 358 M CA -0.740 54.350 55.300 -0.350 0.000 0.934 358 M CB 2.457 34.864 32.600 -0.321 0.000 1.692 358 M HN 0.331 nan 8.290 nan 0.000 0.444 359 K N 2.581 122.597 120.400 -0.641 0.000 2.507 359 K HA 0.625 4.972 4.320 0.045 0.000 0.252 359 K C -1.775 174.496 176.600 -0.548 0.000 0.943 359 K CA -0.396 55.584 56.287 -0.511 0.000 0.808 359 K CB 2.081 34.433 32.500 -0.246 0.000 1.142 359 K HN 0.380 nan 8.250 nan 0.000 0.426 360 F N 0.960 120.966 119.950 0.094 0.000 2.495 360 F HA 0.190 4.744 4.527 0.046 0.000 0.327 360 F C 0.382 176.244 175.800 0.103 0.000 1.103 360 F CA -1.102 57.039 58.000 0.235 0.000 0.949 360 F CB 1.307 40.479 39.000 0.287 0.000 1.142 360 F HN 0.387 nan 8.300 nan 0.000 0.457 361 D N 3.715 124.195 120.400 0.134 0.000 2.441 361 D HA 0.204 4.871 4.640 0.045 0.000 0.221 361 D C 0.965 177.018 176.300 -0.411 0.000 1.156 361 D CA 0.079 53.991 54.000 -0.148 0.000 0.896 361 D CB 0.589 41.307 40.800 -0.137 0.000 1.028 361 D HN 0.548 nan 8.370 nan 0.000 0.509 362 L N 2.322 123.472 121.223 -0.121 0.000 2.450 362 L HA -0.143 4.224 4.340 0.045 0.000 0.224 362 L C 2.149 178.972 176.870 -0.078 0.000 1.149 362 L CA 0.793 55.598 54.840 -0.058 0.000 0.816 362 L CB -0.433 41.642 42.059 0.026 0.000 0.932 362 L HN 0.336 nan 8.230 nan 0.000 0.449 363 S N -1.625 114.005 115.700 -0.117 0.000 2.501 363 S HA -0.042 4.454 4.470 0.045 0.000 0.220 363 S C 1.733 176.304 174.600 -0.049 0.000 0.997 363 S CA 0.077 58.244 58.200 -0.055 0.000 0.919 363 S CB 0.153 63.333 63.200 -0.032 0.000 0.778 363 S HN 0.386 nan 8.310 nan 0.000 0.523 364 Q N 0.076 119.769 119.800 -0.178 0.000 2.350 364 Q HA 0.335 4.702 4.340 0.045 0.000 0.225 364 Q C -0.620 175.417 176.000 0.062 0.000 0.878 364 Q CA 0.265 56.028 55.803 -0.066 0.000 0.935 364 Q CB 0.676 29.404 28.738 -0.016 0.000 1.099 364 Q HN 0.886 nan 8.270 nan 0.000 0.527 365 Y N -3.892 116.533 120.300 0.210 0.000 2.841 365 Y HA 0.474 5.051 4.550 0.045 0.000 0.373 365 Y C -1.855 174.155 175.900 0.183 0.000 1.170 365 Y CA -2.313 55.927 58.100 0.234 0.000 1.196 365 Y CB -0.054 38.600 38.460 0.323 0.000 1.433 365 Y HN -0.170 nan 8.280 nan 0.000 0.479 366 F N 5.377 125.474 119.950 0.245 0.000 2.385 366 F HA 0.634 5.186 4.527 0.042 0.000 0.360 366 F C -2.254 173.370 175.800 -0.293 0.000 1.122 366 F CA -3.211 54.800 58.000 0.018 0.000 1.090 366 F CB 1.859 40.827 39.000 -0.053 0.000 1.150 366 F HN 0.314 nan 8.300 nan 0.000 0.472 367 P HA 0.000 nan 4.420 nan 0.000 0.237 367 P C -0.620 175.881 177.300 -1.331 0.000 1.701 367 P CA 0.132 62.255 63.100 -1.628 0.000 0.955 367 P CB -0.002 30.865 31.700 -1.388 0.000 1.937 368 L N 2.298 122.973 121.223 -0.914 0.000 2.257 368 L HA 0.217 4.583 4.340 0.045 0.000 0.290 368 L C 0.295 177.135 176.870 -0.049 0.000 1.044 368 L CA -0.781 53.809 54.840 -0.417 0.000 0.810 368 L CB 0.383 42.309 42.059 -0.223 0.000 1.193 368 L HN 0.044 nan 8.230 nan 0.000 0.425 369 L N 4.566 125.732 121.223 -0.096 0.000 2.653 369 L HA -0.032 4.334 4.340 0.045 0.000 0.288 369 L C 1.337 178.377 176.870 0.283 0.000 1.243 369 L CA 0.829 55.713 54.840 0.073 0.000 0.906 369 L CB 0.097 42.051 42.059 -0.175 0.000 1.154 369 L HN 0.862 nan 8.230 nan 0.000 0.498 370 T N -4.003 110.733 114.554 0.303 0.000 3.001 370 T HA -0.038 4.338 4.350 0.045 0.000 0.251 370 T C 1.328 176.198 174.700 0.284 0.000 1.040 370 T CA 0.346 62.649 62.100 0.338 0.000 0.985 370 T CB -0.061 68.987 68.868 0.300 0.000 1.011 370 T HN 0.714 nan 8.240 nan 0.000 0.509 371 T N 0.399 115.034 114.554 0.136 0.000 3.284 371 T HA 0.262 4.639 4.350 0.045 0.000 0.252 371 T C 0.254 174.984 174.700 0.050 0.000 1.144 371 T CA -0.264 61.868 62.100 0.052 0.000 1.021 371 T CB -0.704 68.100 68.868 -0.107 0.000 0.984 371 T HN 0.842 nan 8.240 nan 0.000 0.545 372 K N -0.680 119.787 120.400 0.112 0.000 2.660 372 K HA 0.321 4.668 4.320 0.045 0.000 0.285 372 K C -1.884 174.716 176.600 -0.001 0.000 0.997 372 K CA -1.130 55.186 56.287 0.048 0.000 0.861 372 K CB 1.049 33.529 32.500 -0.034 0.000 1.469 372 K HN -0.057 nan 8.250 nan 0.000 0.395 373 K N 2.688 123.016 120.400 -0.120 0.000 2.258 373 K HA 0.340 4.686 4.320 0.045 0.000 0.284 373 K C -1.114 175.256 176.600 -0.383 0.000 1.051 373 K CA -0.511 55.547 56.287 -0.381 0.000 0.923 373 K CB 0.550 32.748 32.500 -0.503 0.000 1.046 373 K HN 0.531 nan 8.250 nan 0.000 0.474 374 L N 5.021 126.080 121.223 -0.274 0.000 2.365 374 L HA 0.472 4.839 4.340 0.045 0.000 0.273 374 L C -0.928 175.841 176.870 -0.169 0.000 1.000 374 L CA -1.018 53.676 54.840 -0.243 0.000 0.819 374 L CB 1.132 43.062 42.059 -0.214 0.000 1.284 374 L HN 0.516 nan 8.230 nan 0.000 0.418 375 F N 3.157 123.207 119.950 0.166 0.000 2.421 375 F HA 0.417 4.952 4.527 0.014 0.000 0.337 375 F C 0.727 176.586 175.800 0.098 0.000 1.105 375 F CA -0.588 57.471 58.000 0.098 0.000 1.049 375 F CB 1.354 40.395 39.000 0.068 0.000 1.139 375 F HN 0.288 nan 8.300 nan 0.000 0.479 376 L N 2.115 123.462 121.223 0.207 0.000 2.817 376 L HA 0.256 4.623 4.340 0.045 0.000 0.248 376 L C 2.252 179.093 176.870 -0.049 0.000 1.133 376 L CA 0.018 54.897 54.840 0.065 0.000 0.935 376 L CB 0.007 42.069 42.059 0.005 0.000 1.266 376 L HN 0.644 nan 8.230 nan 0.000 0.535 377 R N 1.135 121.606 120.500 -0.047 0.000 2.080 377 R HA -0.150 4.217 4.340 0.045 0.000 0.236 377 R C 2.158 178.361 176.300 -0.162 0.000 1.137 377 R CA 1.933 57.964 56.100 -0.115 0.000 0.943 377 R CB -0.448 29.788 30.300 -0.107 0.000 0.846 377 R HN 0.340 nan 8.270 nan 0.000 0.431 378 G N 1.746 110.451 108.800 -0.158 0.000 2.514 378 G HA2 -0.311 3.676 3.960 0.045 0.000 0.217 378 G HA3 -0.311 3.676 3.960 0.045 0.000 0.217 378 G C 1.407 176.161 174.900 -0.244 0.000 1.198 378 G CA 1.546 46.521 45.100 -0.208 0.000 0.780 378 G HN 0.521 nan 8.290 nan 0.000 0.565 379 I N -0.745 119.685 120.570 -0.233 0.000 2.493 379 I HA 0.014 4.211 4.170 0.045 0.000 0.254 379 I C 2.455 178.412 176.117 -0.268 0.000 1.160 379 I CA 0.950 62.111 61.300 -0.233 0.000 1.445 379 I CB -0.339 37.576 38.000 -0.142 0.000 1.086 379 I HN 0.189 nan 8.210 nan 0.000 0.433 380 I N 0.730 121.123 120.570 -0.295 0.000 2.286 380 I HA -0.142 4.054 4.170 0.045 0.000 0.245 380 I C 2.556 178.452 176.117 -0.368 0.000 1.104 380 I CA 1.083 62.119 61.300 -0.440 0.000 1.397 380 I CB -0.481 37.141 38.000 -0.630 0.000 1.072 380 I HN 0.241 nan 8.210 nan 0.000 0.417 381 E N 0.643 120.673 120.200 -0.284 0.000 2.110 381 E HA -0.278 4.099 4.350 0.045 0.000 0.193 381 E C 1.941 178.404 176.600 -0.230 0.000 0.988 381 E CA 1.145 57.417 56.400 -0.213 0.000 0.804 381 E CB -0.204 29.378 29.700 -0.197 0.000 0.745 381 E HN 0.557 nan 8.360 nan 0.000 0.458 382 E N 0.666 120.668 120.200 -0.330 0.000 2.077 382 E HA -0.201 4.176 4.350 0.045 0.000 0.193 382 E C 2.212 178.433 176.600 -0.631 0.000 0.989 382 E CA 0.721 56.843 56.400 -0.462 0.000 0.800 382 E CB -0.053 29.363 29.700 -0.474 0.000 0.746 382 E HN 0.072 nan 8.360 nan 0.000 0.452 383 L N 0.974 121.905 121.223 -0.486 0.000 2.017 383 L HA -0.159 4.208 4.340 0.045 0.000 0.208 383 L C 2.260 179.077 176.870 -0.089 0.000 1.073 383 L CA 1.558 56.196 54.840 -0.337 0.000 0.745 383 L CB -0.401 41.529 42.059 -0.215 0.000 0.894 383 L HN 0.247 nan 8.230 nan 0.000 0.432 384 L N -2.388 118.807 121.223 -0.047 0.000 2.083 384 L HA -0.235 4.132 4.340 0.045 0.000 0.209 384 L C 2.372 179.338 176.870 0.160 0.000 1.083 384 L CA 1.403 56.304 54.840 0.103 0.000 0.752 384 L CB -0.869 41.246 42.059 0.095 0.000 0.899 384 L HN 0.480 nan 8.230 nan 0.000 0.433 385 W N 0.764 121.978 121.300 -0.142 0.000 2.358 385 W HA -0.218 4.472 4.660 0.050 0.000 0.303 385 W C 2.295 178.811 176.519 -0.005 0.000 1.208 385 W CA 1.294 58.569 57.345 -0.117 0.000 1.274 385 W CB -0.268 29.046 29.460 -0.244 0.000 1.138 385 W HN -0.019 nan 8.180 nan 0.000 0.515 386 F N 0.477 120.387 119.950 -0.067 0.000 2.075 386 F HA -0.186 4.369 4.527 0.046 0.000 0.297 386 F C 2.359 178.074 175.800 -0.143 0.000 1.113 386 F CA 1.281 59.036 58.000 -0.407 0.000 1.218 386 F CB -1.610 36.924 39.000 -0.776 0.000 0.984 386 F HN -0.161 nan 8.300 nan 0.000 0.472 387 I N -0.271 120.490 120.570 0.319 0.000 2.315 387 I HA -0.311 3.885 4.170 0.045 0.000 0.251 387 I C 2.320 178.576 176.117 0.232 0.000 1.125 387 I CA 1.294 62.820 61.300 0.377 0.000 1.392 387 I CB -0.418 37.807 38.000 0.376 0.000 1.065 387 I HN 0.100 nan 8.210 nan 0.000 0.424 388 R N 0.577 121.167 120.500 0.149 0.000 2.276 388 R HA 0.046 4.413 4.340 0.045 0.000 0.203 388 R C 1.458 177.794 176.300 0.060 0.000 1.017 388 R CA 0.728 56.892 56.100 0.107 0.000 1.010 388 R CB 0.002 30.362 30.300 0.101 0.000 0.900 388 R HN 0.520 nan 8.270 nan 0.000 0.469 389 G N 1.677 110.472 108.800 -0.008 0.000 2.143 389 G HA2 -0.283 3.704 3.960 0.045 0.000 0.248 389 G HA3 -0.283 3.704 3.960 0.045 0.000 0.248 389 G C -0.229 174.602 174.900 -0.116 0.000 0.991 389 G CA -0.029 45.051 45.100 -0.032 0.000 0.689 389 G HN 0.368 nan 8.290 nan 0.000 0.522 390 E N -0.115 119.873 120.200 -0.354 0.000 2.383 390 E HA 0.415 4.791 4.350 0.045 0.000 0.264 390 E C 1.426 177.555 176.600 -0.785 0.000 1.050 390 E CA 0.683 56.791 56.400 -0.488 0.000 0.896 390 E CB 0.543 29.902 29.700 -0.568 0.000 0.982 390 E HN 0.466 nan 8.360 nan 0.000 0.424 391 T N -1.546 112.786 114.554 -0.370 0.000 3.058 391 T HA 0.023 4.400 4.350 0.045 0.000 0.278 391 T C 0.285 174.971 174.700 -0.023 0.000 0.974 391 T CA -0.536 61.377 62.100 -0.312 0.000 0.893 391 T CB 0.152 68.930 68.868 -0.150 0.000 1.138 391 T HN 0.174 nan 8.240 nan 0.000 0.529 392 N N 1.872 120.625 118.700 0.089 0.000 2.401 392 N HA 0.306 5.073 4.740 0.045 0.000 0.255 392 N C 1.438 177.126 175.510 0.297 0.000 1.110 392 N CA 0.155 53.277 53.050 0.119 0.000 0.949 392 N CB 1.129 39.626 38.487 0.017 0.000 1.110 392 N HN 0.365 nan 8.380 nan 0.000 0.490 393 G N 3.496 112.390 108.800 0.156 0.000 2.471 393 G HA2 -0.227 3.759 3.960 0.045 0.000 0.219 393 G HA3 -0.227 3.759 3.960 0.045 0.000 0.219 393 G C 1.250 176.122 174.900 -0.047 0.000 1.125 393 G CA 0.349 45.462 45.100 0.022 0.000 0.775 393 G HN 0.668 nan 8.290 nan 0.000 0.548 394 N N 0.133 118.840 118.700 0.011 0.000 2.166 394 N HA -0.094 4.672 4.740 0.045 0.000 0.186 394 N C 2.178 177.681 175.510 -0.012 0.000 1.019 394 N CA 1.472 54.526 53.050 0.007 0.000 0.856 394 N CB -0.170 38.347 38.487 0.050 0.000 0.993 394 N HN 0.157 nan 8.380 nan 0.000 0.426 395 T N 1.033 115.602 114.554 0.024 0.000 2.737 395 T HA -0.112 4.264 4.350 0.045 0.000 0.269 395 T C 1.796 176.424 174.700 -0.121 0.000 1.040 395 T CA 0.937 63.051 62.100 0.024 0.000 1.142 395 T CB -0.160 68.820 68.868 0.187 0.000 0.861 395 T HN 0.195 nan 8.240 nan 0.000 0.456 396 L N -0.180 120.869 121.223 -0.291 0.000 2.168 396 L HA 0.167 4.534 4.340 0.045 0.000 0.203 396 L C 2.427 179.165 176.870 -0.221 0.000 1.078 396 L CA 0.549 55.161 54.840 -0.381 0.000 0.780 396 L CB -0.482 41.180 42.059 -0.662 0.000 0.939 396 L HN 0.198 nan 8.230 nan 0.000 0.451 397 L N 0.275 121.400 121.223 -0.164 0.000 2.079 397 L HA -0.229 4.138 4.340 0.045 0.000 0.210 397 L C 2.026 178.849 176.870 -0.077 0.000 1.081 397 L CA 1.097 55.875 54.840 -0.102 0.000 0.752 397 L CB -0.645 41.376 42.059 -0.063 0.000 0.896 397 L HN 0.410 nan 8.230 nan 0.000 0.433 398 N N 0.263 118.925 118.700 -0.062 0.000 2.512 398 N HA -0.101 4.666 4.740 0.045 0.000 0.183 398 N C 1.148 176.627 175.510 -0.052 0.000 1.073 398 N CA 0.947 53.973 53.050 -0.041 0.000 0.911 398 N CB 0.059 38.537 38.487 -0.016 0.000 0.964 398 N HN 0.421 nan 8.380 nan 0.000 0.447 399 K N 0.292 120.644 120.400 -0.080 0.000 2.373 399 K HA 0.193 4.539 4.320 0.045 0.000 0.202 399 K C -0.209 176.330 176.600 -0.102 0.000 1.025 399 K CA -0.235 56.000 56.287 -0.086 0.000 1.115 399 K CB 0.512 32.950 32.500 -0.103 0.000 0.858 399 K HN -0.053 nan 8.250 nan 0.000 0.525 400 N N 0.846 119.486 118.700 -0.099 0.000 2.747 400 N HA -0.145 4.621 4.740 0.045 0.000 0.249 400 N C -1.116 174.317 175.510 -0.129 0.000 1.107 400 N CA 0.597 53.586 53.050 -0.102 0.000 0.707 400 N CB -1.074 37.359 38.487 -0.090 0.000 1.054 400 N HN -0.059 nan 8.380 nan 0.000 0.555 401 V N 1.341 121.160 119.914 -0.158 0.000 2.294 401 V HA 0.212 4.358 4.120 0.045 0.000 0.272 401 V C 1.230 177.215 176.094 -0.182 0.000 1.027 401 V CA -0.273 61.912 62.300 -0.191 0.000 0.823 401 V CB 1.180 32.855 31.823 -0.246 0.000 1.030 401 V HN 0.106 nan 8.190 nan 0.000 0.457 402 R N 3.473 123.882 120.500 -0.151 0.000 2.568 402 R HA 0.370 4.737 4.340 0.045 0.000 0.288 402 R C 1.277 177.495 176.300 -0.136 0.000 1.077 402 R CA -0.101 55.925 56.100 -0.123 0.000 1.102 402 R CB 0.122 30.364 30.300 -0.097 0.000 1.278 402 R HN 0.646 nan 8.270 nan 0.000 0.560 403 I N -0.668 119.803 120.570 -0.165 0.000 2.208 403 I HA -0.252 3.945 4.170 0.045 0.000 0.245 403 I C 1.116 177.055 176.117 -0.296 0.000 1.097 403 I CA 1.700 62.853 61.300 -0.244 0.000 1.363 403 I CB 0.029 37.875 38.000 -0.257 0.000 1.051 403 I HN 0.357 nan 8.210 nan 0.000 0.413 404 W N 0.536 121.707 121.300 -0.216 0.000 3.278 404 W HA 0.121 4.808 4.660 0.046 0.000 0.308 404 W C 2.207 178.623 176.519 -0.172 0.000 1.253 404 W CA -0.218 57.024 57.345 -0.172 0.000 1.759 404 W CB -0.215 29.155 29.460 -0.150 0.000 1.093 404 W HN 0.099 nan 8.180 nan 0.000 0.648 405 E N 1.261 121.466 120.200 0.009 0.000 2.070 405 E HA -0.281 4.096 4.350 0.045 0.000 0.197 405 E C 2.256 178.820 176.600 -0.060 0.000 1.004 405 E CA 2.034 58.420 56.400 -0.023 0.000 0.805 405 E CB -0.096 29.577 29.700 -0.044 0.000 0.744 405 E HN 0.161 nan 8.360 nan 0.000 0.451 406 A N 0.814 123.562 122.820 -0.121 0.000 2.067 406 A HA -0.128 4.219 4.320 0.045 0.000 0.219 406 A C 1.678 179.040 177.584 -0.370 0.000 1.158 406 A CA 1.237 53.172 52.037 -0.170 0.000 0.661 406 A CB -0.313 18.585 19.000 -0.170 0.000 0.801 406 A HN 0.294 nan 8.150 nan 0.000 0.452 407 N N -0.240 118.190 118.700 -0.451 0.000 2.398 407 N HA 0.002 4.768 4.740 0.045 0.000 0.188 407 N C 1.230 176.606 175.510 -0.224 0.000 1.122 407 N CA 0.957 53.512 53.050 -0.826 0.000 0.866 407 N CB 0.231 38.448 38.487 -0.450 0.000 0.970 407 N HN 0.475 nan 8.380 nan 0.000 0.462 408 G N 0.442 109.221 108.800 -0.034 0.000 3.324 408 G HA2 -0.008 3.979 3.960 0.045 0.000 0.251 408 G HA3 -0.008 3.979 3.960 0.045 0.000 0.251 408 G C 0.556 175.514 174.900 0.097 0.000 1.072 408 G CA -0.127 45.022 45.100 0.080 0.000 0.787 408 G HN 0.249 nan 8.290 nan 0.000 0.537 409 T N -2.075 112.543 114.554 0.106 0.000 2.868 409 T HA 0.298 4.674 4.350 0.045 0.000 0.292 409 T C 1.496 176.278 174.700 0.138 0.000 1.028 409 T CA -0.376 61.790 62.100 0.110 0.000 1.059 409 T CB 2.150 71.079 68.868 0.102 0.000 0.991 409 T HN 0.052 nan 8.240 nan 0.000 0.531 410 R N 1.048 121.608 120.500 0.100 0.000 2.080 410 R HA -0.127 4.240 4.340 0.045 0.000 0.236 410 R C 2.126 178.481 176.300 0.091 0.000 1.137 410 R CA 2.059 58.212 56.100 0.089 0.000 0.943 410 R CB -1.050 29.293 30.300 0.072 0.000 0.846 410 R HN 0.841 nan 8.270 nan 0.000 0.431 411 E N -0.328 119.929 120.200 0.095 0.000 2.049 411 E HA -0.195 4.182 4.350 0.045 0.000 0.198 411 E C 1.749 178.395 176.600 0.075 0.000 1.007 411 E CA 1.791 58.240 56.400 0.082 0.000 0.809 411 E CB -0.567 29.184 29.700 0.085 0.000 0.749 411 E HN 0.392 nan 8.360 nan 0.000 0.450 412 F N 0.619 120.571 119.950 0.004 0.000 2.102 412 F HA -0.135 4.420 4.527 0.047 0.000 0.298 412 F C 1.840 177.621 175.800 -0.033 0.000 1.105 412 F CA 1.268 59.264 58.000 -0.007 0.000 1.239 412 F CB -0.088 38.918 39.000 0.009 0.000 0.991 412 F HN -0.044 nan 8.300 nan 0.000 0.474 413 L N -0.236 121.065 121.223 0.130 0.000 2.046 413 L HA -0.229 4.137 4.340 0.045 0.000 0.208 413 L C 2.094 178.838 176.870 -0.210 0.000 1.077 413 L CA 1.407 56.243 54.840 -0.006 0.000 0.747 413 L CB -0.906 41.186 42.059 0.055 0.000 0.896 413 L HN 0.083 nan 8.230 nan 0.000 0.432 414 D N -0.013 120.295 120.400 -0.153 0.000 2.178 414 D HA -0.152 4.515 4.640 0.045 0.000 0.201 414 D C 1.896 177.993 176.300 -0.338 0.000 0.980 414 D CA 0.949 54.809 54.000 -0.232 0.000 0.842 414 D CB -0.276 40.578 40.800 0.089 0.000 0.948 414 D HN 0.310 nan 8.370 nan 0.000 0.472 415 N N 0.478 119.017 118.700 -0.268 0.000 2.396 415 N HA -0.050 4.717 4.740 0.045 0.000 0.180 415 N C 1.391 176.686 175.510 -0.358 0.000 1.028 415 N CA 0.309 53.196 53.050 -0.271 0.000 0.893 415 N CB 0.161 38.489 38.487 -0.265 0.000 0.967 415 N HN 0.060 nan 8.380 nan 0.000 0.440 416 R N 1.191 121.424 120.500 -0.446 0.000 2.320 416 R HA 0.078 4.445 4.340 0.045 0.000 0.211 416 R C 0.054 176.131 176.300 -0.372 0.000 0.931 416 R CA -0.051 55.822 56.100 -0.379 0.000 1.071 416 R CB 0.089 30.185 30.300 -0.340 0.000 1.025 416 R HN -0.058 nan 8.270 nan 0.000 0.495 417 K N -0.649 119.411 120.400 -0.567 0.000 3.230 417 K HA -0.143 4.204 4.320 0.045 0.000 0.285 417 K C -0.256 175.870 176.600 -0.789 0.000 1.196 417 K CA 0.512 56.284 56.287 -0.858 0.000 0.838 417 K CB -1.921 30.360 32.500 -0.366 0.000 1.262 417 K HN 0.177 nan 8.250 nan 0.000 0.492 418 L N 0.768 121.624 121.223 -0.612 0.000 2.990 418 L HA 0.229 4.596 4.340 0.045 0.000 0.231 418 L C 0.763 177.487 176.870 -0.243 0.000 1.341 418 L CA -0.510 54.153 54.840 -0.297 0.000 1.208 418 L CB -0.303 41.665 42.059 -0.151 0.000 1.571 418 L HN 0.040 nan 8.230 nan 0.000 0.453 419 F N -0.866 119.031 119.950 -0.089 0.000 2.307 419 F HA -0.183 4.371 4.527 0.045 0.000 0.301 419 F C 2.202 177.795 175.800 -0.345 0.000 1.076 419 F CA 1.092 58.955 58.000 -0.228 0.000 1.383 419 F CB -0.505 38.299 39.000 -0.327 0.000 1.055 419 F HN 0.427 nan 8.300 nan 0.000 0.526 420 H N -1.068 118.098 119.070 0.160 0.000 2.594 420 H HA 0.245 4.828 4.556 0.045 0.000 0.279 420 H C 0.544 175.920 175.328 0.080 0.000 1.042 420 H CA -0.149 55.966 56.048 0.112 0.000 1.177 420 H CB 0.132 29.952 29.762 0.096 0.000 1.524 420 H HN -0.012 nan 8.280 nan 0.000 0.537 421 R N 2.148 122.725 120.500 0.129 0.000 2.357 421 R HA 0.090 4.456 4.340 0.045 0.000 0.296 421 R C 0.028 176.387 176.300 0.099 0.000 1.052 421 R CA -0.305 55.859 56.100 0.107 0.000 0.988 421 R CB 0.546 30.886 30.300 0.065 0.000 1.025 421 R HN 0.209 nan 8.270 nan 0.000 0.469 422 E N 2.660 122.924 120.200 0.107 0.000 2.383 422 E HA 0.090 4.467 4.350 0.045 0.000 0.264 422 E C -0.627 176.026 176.600 0.090 0.000 1.050 422 E CA -0.548 55.916 56.400 0.106 0.000 0.896 422 E CB 0.852 30.633 29.700 0.134 0.000 0.982 422 E HN 0.376 nan 8.360 nan 0.000 0.424 423 V N 5.153 125.119 119.914 0.087 0.000 2.644 423 V HA -0.131 4.015 4.120 0.045 0.000 0.305 423 V C 0.790 176.927 176.094 0.072 0.000 1.053 423 V CA 1.575 63.923 62.300 0.080 0.000 1.186 423 V CB -0.254 31.613 31.823 0.073 0.000 0.895 423 V HN 1.078 nan 8.190 nan 0.000 0.490 424 N N 0.914 119.656 118.700 0.070 0.000 2.965 424 N HA -0.170 4.597 4.740 0.045 0.000 0.232 424 N C 0.138 175.674 175.510 0.043 0.000 0.913 424 N CA 0.906 53.991 53.050 0.058 0.000 0.981 424 N CB -0.454 38.060 38.487 0.045 0.000 1.077 424 N HN 0.847 nan 8.380 nan 0.000 0.589 425 D N 1.360 121.785 120.400 0.041 0.000 2.393 425 D HA 0.189 4.856 4.640 0.045 0.000 0.232 425 D C 0.850 177.162 176.300 0.020 0.000 1.192 425 D CA -0.202 53.812 54.000 0.024 0.000 0.882 425 D CB 0.557 41.387 40.800 0.051 0.000 1.038 425 D HN 0.262 nan 8.370 nan 0.000 0.499 426 L N 3.108 124.318 121.223 -0.023 0.000 2.610 426 L HA 0.204 4.571 4.340 0.045 0.000 0.232 426 L C 1.566 178.301 176.870 -0.224 0.000 1.149 426 L CA 0.341 55.140 54.840 -0.069 0.000 0.872 426 L CB -0.707 41.294 42.059 -0.098 0.000 0.992 426 L HN 0.628 nan 8.230 nan 0.000 0.447 427 G N 0.773 109.344 108.800 -0.382 0.000 2.725 427 G HA2 -0.202 3.785 3.960 0.045 0.000 0.220 427 G HA3 -0.202 3.785 3.960 0.045 0.000 0.220 427 G C -2.466 171.672 174.900 -1.269 0.000 1.357 427 G CA -0.482 44.077 45.100 -0.903 0.000 0.866 427 G HN 0.053 nan 8.290 nan 0.000 0.548 428 P HA 0.225 nan 4.420 nan 0.000 0.235 428 P C 0.753 177.778 177.300 -0.459 0.000 1.720 428 P CA 0.294 62.798 63.100 -0.993 0.000 1.003 428 P CB -1.010 30.222 31.700 -0.780 0.000 1.968 429 I N -3.559 116.740 120.570 -0.451 0.000 3.078 429 I HA 0.206 4.403 4.170 0.045 0.000 0.318 429 I C 1.394 177.277 176.117 -0.389 0.000 1.016 429 I CA -0.985 60.070 61.300 -0.408 0.000 1.130 429 I CB 0.095 37.862 38.000 -0.388 0.000 1.397 429 I HN -0.094 nan 8.210 nan 0.000 0.570 430 Y N 2.552 122.586 120.300 -0.444 0.000 1.837 430 Y HA -0.395 4.182 4.550 0.045 0.000 0.148 430 Y C 2.581 177.943 175.900 -0.897 0.000 1.041 430 Y CA 2.746 60.346 58.100 -0.833 0.000 0.733 430 Y CB -1.923 35.599 38.460 -1.563 0.000 0.619 430 Y HN 0.827 nan 8.280 nan 0.000 0.645 431 G N -1.464 106.920 108.800 -0.694 0.000 2.513 431 G HA2 -0.349 3.638 3.960 0.045 0.000 0.219 431 G HA3 -0.349 3.638 3.960 0.045 0.000 0.219 431 G C 1.563 176.368 174.900 -0.157 0.000 1.160 431 G CA 1.243 46.075 45.100 -0.446 0.000 0.767 431 G HN 0.441 nan 8.290 nan 0.000 0.571 432 F N 1.207 120.991 119.950 -0.277 0.000 2.102 432 F HA -0.069 4.485 4.527 0.044 0.000 0.298 432 F C 2.938 178.713 175.800 -0.042 0.000 1.105 432 F CA 1.880 59.794 58.000 -0.143 0.000 1.239 432 F CB -0.064 38.782 39.000 -0.257 0.000 0.991 432 F HN 0.088 nan 8.300 nan 0.000 0.474 433 Q N -0.803 118.998 119.800 0.003 0.000 2.119 433 Q HA -0.206 4.161 4.340 0.045 0.000 0.201 433 Q C 2.106 178.274 176.000 0.280 0.000 0.972 433 Q CA 1.411 57.272 55.803 0.098 0.000 0.847 433 Q CB -0.972 27.861 28.738 0.158 0.000 0.903 433 Q HN 0.523 nan 8.270 nan 0.000 0.433 434 W N 1.174 122.463 121.300 -0.018 0.000 2.388 434 W HA -0.086 4.601 4.660 0.045 0.000 0.294 434 W C 1.753 178.216 176.519 -0.093 0.000 1.212 434 W CA 0.794 58.136 57.345 -0.004 0.000 1.271 434 W CB -0.031 29.427 29.460 -0.003 0.000 1.126 434 W HN 0.127 nan 8.180 nan 0.000 0.535 435 R N -1.478 119.006 120.500 -0.027 0.000 2.437 435 R HA 0.123 4.489 4.340 0.045 0.000 0.257 435 R C 0.210 176.012 176.300 -0.829 0.000 0.927 435 R CA 0.492 56.361 56.100 -0.386 0.000 1.078 435 R CB -0.329 29.680 30.300 -0.485 0.000 1.161 435 R HN 0.295 nan 8.270 nan 0.000 0.529 436 H N -1.202 117.702 119.070 -0.278 0.000 3.109 436 H HA 0.113 4.695 4.556 0.044 0.000 0.248 436 H C -0.527 174.579 175.328 -0.370 0.000 1.177 436 H CA -0.989 54.793 56.048 -0.444 0.000 0.977 436 H CB -0.169 29.018 29.762 -0.958 0.000 2.165 436 H HN -0.065 nan 8.280 nan 0.000 0.693 437 F N 2.761 122.591 119.950 -0.199 0.000 2.548 437 F HA 0.204 4.757 4.527 0.044 0.000 0.403 437 F C 1.459 177.245 175.800 -0.022 0.000 1.004 437 F CA 2.231 60.186 58.000 -0.075 0.000 1.177 437 F CB 0.227 39.225 39.000 -0.003 0.000 0.974 437 F HN 0.537 nan 8.300 nan 0.000 0.541 438 G N 3.284 112.097 108.800 0.021 0.000 2.313 438 G HA2 -0.085 3.901 3.960 0.045 0.000 0.215 438 G HA3 -0.085 3.901 3.960 0.045 0.000 0.215 438 G C 0.357 175.320 174.900 0.105 0.000 1.023 438 G CA -0.092 45.095 45.100 0.145 0.000 0.626 438 G HN 1.342 nan 8.290 nan 0.000 0.503 439 A N 0.302 123.183 122.820 0.102 0.000 2.448 439 A HA 0.578 4.925 4.320 0.045 0.000 0.239 439 A C 0.362 178.121 177.584 0.291 0.000 1.080 439 A CA 0.912 53.059 52.037 0.182 0.000 0.779 439 A CB 0.336 19.424 19.000 0.148 0.000 1.026 439 A HN 0.647 nan 8.150 nan 0.000 0.499 440 E N 0.133 120.488 120.200 0.258 0.000 2.180 440 E HA 0.317 4.694 4.350 0.045 0.000 0.283 440 E C -1.167 175.593 176.600 0.265 0.000 1.061 440 E CA 0.046 56.571 56.400 0.208 0.000 0.861 440 E CB 0.163 29.943 29.700 0.132 0.000 1.056 440 E HN 0.441 nan 8.360 nan 0.000 0.407 441 Y N 3.773 124.066 120.300 -0.011 0.000 2.377 441 Y HA 0.137 4.714 4.550 0.045 0.000 0.330 441 Y C 1.206 177.088 175.900 -0.029 0.000 1.108 441 Y CA 0.709 58.684 58.100 -0.207 0.000 1.308 441 Y CB 0.854 38.970 38.460 -0.574 0.000 1.216 441 Y HN 0.707 nan 8.280 nan 0.000 0.518 442 T N 0.939 115.228 114.554 -0.442 0.000 3.391 442 T HA 0.280 4.657 4.350 0.045 0.000 0.233 442 T C -0.252 174.223 174.700 -0.374 0.000 0.960 442 T CA 0.415 62.352 62.100 -0.272 0.000 1.342 442 T CB -0.073 68.680 68.868 -0.192 0.000 1.124 442 T HN 0.662 nan 8.240 nan 0.000 0.396 443 N N 0.199 118.606 118.700 -0.489 0.000 2.591 443 N HA 0.339 5.105 4.740 0.045 0.000 0.263 443 N C 0.773 176.100 175.510 -0.304 0.000 1.308 443 N CA -0.695 52.187 53.050 -0.281 0.000 0.837 443 N CB 1.030 39.497 38.487 -0.033 0.000 1.548 443 N HN 0.378 nan 8.380 nan 0.000 0.493 444 M N -1.573 117.936 119.600 -0.152 0.000 2.435 444 M HA -0.049 4.458 4.480 0.045 0.000 0.262 444 M C -0.064 176.116 176.300 -0.199 0.000 1.065 444 M CA 1.374 56.587 55.300 -0.145 0.000 1.076 444 M CB -0.631 31.819 32.600 -0.251 0.000 1.403 444 M HN 0.564 nan 8.290 nan 0.000 0.454 445 Y N 0.636 120.923 120.300 -0.021 0.000 2.500 445 Y HA 0.245 4.822 4.550 0.045 0.000 0.270 445 Y C 1.008 176.831 175.900 -0.128 0.000 1.134 445 Y CA -0.553 57.523 58.100 -0.040 0.000 1.293 445 Y CB -0.424 38.014 38.460 -0.037 0.000 1.063 445 Y HN 0.266 nan 8.280 nan 0.000 0.534 446 D N 0.632 120.949 120.400 -0.139 0.000 2.361 446 D HA -0.078 4.589 4.640 0.045 0.000 0.239 446 D C -0.249 175.736 176.300 -0.525 0.000 1.200 446 D CA 0.182 53.935 54.000 -0.410 0.000 0.915 446 D CB 0.461 40.833 40.800 -0.713 0.000 1.170 446 D HN -0.004 nan 8.370 nan 0.000 0.444 447 N N 1.838 120.253 118.700 -0.476 0.000 2.422 447 N HA 0.037 4.804 4.740 0.045 0.000 0.266 447 N C -0.644 174.600 175.510 -0.444 0.000 1.007 447 N CA -0.076 52.790 53.050 -0.306 0.000 0.941 447 N CB 0.283 38.679 38.487 -0.150 0.000 1.115 447 N HN 0.342 nan 8.380 nan 0.000 0.492 448 Y N 0.661 120.889 120.300 -0.120 0.000 2.531 448 Y HA 0.250 4.827 4.550 0.044 0.000 0.249 448 Y C 0.400 176.177 175.900 -0.205 0.000 1.168 448 Y CA -0.434 57.489 58.100 -0.293 0.000 1.226 448 Y CB 0.137 38.182 38.460 -0.691 0.000 1.177 448 Y HN 0.400 nan 8.280 nan 0.000 0.527 449 E N 2.334 122.596 120.200 0.102 0.000 2.765 449 E HA -0.157 4.220 4.350 0.045 0.000 0.256 449 E C 0.100 176.797 176.600 0.162 0.000 0.935 449 E CA 0.531 57.038 56.400 0.179 0.000 0.954 449 E CB 0.022 29.786 29.700 0.106 0.000 0.908 449 E HN 0.375 nan 8.360 nan 0.000 0.500 450 N N 1.916 120.743 118.700 0.212 0.000 2.741 450 N HA -0.194 4.573 4.740 0.045 0.000 0.251 450 N C -0.973 174.629 175.510 0.154 0.000 1.112 450 N CA 1.238 54.379 53.050 0.152 0.000 0.750 450 N CB -0.770 37.773 38.487 0.093 0.000 1.119 450 N HN 0.451 nan 8.380 nan 0.000 0.561 451 K N 0.813 121.342 120.400 0.215 0.000 2.244 451 K HA 0.576 4.923 4.320 0.045 0.000 0.260 451 K C 0.820 177.557 176.600 0.229 0.000 0.951 451 K CA 0.188 56.579 56.287 0.172 0.000 0.826 451 K CB 1.746 34.330 32.500 0.140 0.000 1.108 451 K HN 0.286 nan 8.250 nan 0.000 0.433 452 G N 0.515 109.404 108.800 0.149 0.000 2.814 452 G HA2 -0.225 3.762 3.960 0.045 0.000 0.677 452 G HA3 -0.225 3.762 3.960 0.045 0.000 0.677 452 G C -0.598 174.363 174.900 0.102 0.000 1.429 452 G CA -1.036 44.139 45.100 0.125 0.000 0.868 452 G HN 0.366 nan 8.290 nan 0.000 0.553 453 V N 1.413 121.389 119.914 0.103 0.000 2.470 453 V HA 0.265 4.411 4.120 0.045 0.000 0.276 453 V C 0.652 176.752 176.094 0.010 0.000 1.040 453 V CA 0.277 62.611 62.300 0.057 0.000 1.008 453 V CB 1.537 33.389 31.823 0.049 0.000 0.990 453 V HN 0.739 nan 8.190 nan 0.000 0.477 454 D N 4.548 124.934 120.400 -0.024 0.000 2.483 454 D HA 0.141 4.808 4.640 0.045 0.000 0.220 454 D C 1.178 177.462 176.300 -0.026 0.000 1.173 454 D CA 0.081 54.046 54.000 -0.058 0.000 0.964 454 D CB 0.918 41.682 40.800 -0.061 0.000 1.046 454 D HN 0.625 nan 8.370 nan 0.000 0.517 455 Q N 1.678 121.472 119.800 -0.010 0.000 2.050 455 Q HA -0.175 4.192 4.340 0.045 0.000 0.202 455 Q C 1.836 177.815 176.000 -0.036 0.000 0.980 455 Q CA 0.791 56.581 55.803 -0.022 0.000 0.840 455 Q CB 0.095 28.826 28.738 -0.012 0.000 0.898 455 Q HN 0.404 nan 8.270 nan 0.000 0.424 456 L N 1.503 122.707 121.223 -0.031 0.000 2.021 456 L HA -0.251 4.115 4.340 0.045 0.000 0.215 456 L C 1.989 178.843 176.870 -0.026 0.000 1.074 456 L CA 1.940 56.761 54.840 -0.032 0.000 0.760 456 L CB -0.294 41.796 42.059 0.052 0.000 0.889 456 L HN 0.046 nan 8.230 nan 0.000 0.433 457 K N -1.029 119.362 120.400 -0.015 0.000 2.062 457 K HA -0.109 4.238 4.320 0.045 0.000 0.205 457 K C 1.876 178.456 176.600 -0.034 0.000 1.051 457 K CA 1.228 57.504 56.287 -0.019 0.000 0.941 457 K CB -0.162 32.333 32.500 -0.010 0.000 0.719 457 K HN 0.381 nan 8.250 nan 0.000 0.440 458 N N 1.450 120.131 118.700 -0.032 0.000 2.120 458 N HA -0.171 4.595 4.740 0.045 0.000 0.188 458 N C 1.898 177.381 175.510 -0.044 0.000 1.024 458 N CA 1.409 54.439 53.050 -0.033 0.000 0.852 458 N CB -0.321 38.149 38.487 -0.028 0.000 1.003 458 N HN 0.375 nan 8.380 nan 0.000 0.424 459 I N -1.865 118.671 120.570 -0.057 0.000 2.353 459 I HA -0.062 4.134 4.170 0.045 0.000 0.248 459 I C 1.941 177.969 176.117 -0.149 0.000 1.119 459 I CA 1.029 62.279 61.300 -0.083 0.000 1.417 459 I CB -0.395 37.555 38.000 -0.082 0.000 1.078 459 I HN -0.085 nan 8.210 nan 0.000 0.421 460 I N 1.920 122.399 120.570 -0.150 0.000 2.226 460 I HA -0.250 3.947 4.170 0.045 0.000 0.245 460 I C 2.282 178.332 176.117 -0.111 0.000 1.100 460 I CA 1.408 62.612 61.300 -0.159 0.000 1.374 460 I CB -0.716 37.217 38.000 -0.113 0.000 1.057 460 I HN 0.365 nan 8.210 nan 0.000 0.413 461 N N 0.839 119.493 118.700 -0.077 0.000 2.188 461 N HA -0.098 4.669 4.740 0.045 0.000 0.184 461 N C 1.984 177.460 175.510 -0.057 0.000 1.018 461 N CA 1.152 54.167 53.050 -0.057 0.000 0.858 461 N CB -0.197 38.266 38.487 -0.039 0.000 0.989 461 N HN 0.342 nan 8.380 nan 0.000 0.426 462 L N 0.736 121.924 121.223 -0.059 0.000 2.093 462 L HA -0.064 4.302 4.340 0.045 0.000 0.208 462 L C 2.169 179.003 176.870 -0.059 0.000 1.085 462 L CA 0.750 55.562 54.840 -0.046 0.000 0.755 462 L CB -0.263 41.778 42.059 -0.029 0.000 0.904 462 L HN 0.103 nan 8.230 nan 0.000 0.435 463 I N -0.294 120.219 120.570 -0.095 0.000 2.226 463 I HA -0.304 3.893 4.170 0.045 0.000 0.245 463 I C 2.472 178.535 176.117 -0.090 0.000 1.100 463 I CA 1.430 62.664 61.300 -0.110 0.000 1.374 463 I CB -0.235 37.652 38.000 -0.190 0.000 1.057 463 I HN 0.221 nan 8.210 nan 0.000 0.413 464 K N 0.472 120.821 120.400 -0.085 0.000 2.062 464 K HA -0.070 4.276 4.320 0.045 0.000 0.205 464 K C 1.622 178.189 176.600 -0.056 0.000 1.051 464 K CA 1.222 57.468 56.287 -0.069 0.000 0.941 464 K CB -0.084 32.378 32.500 -0.063 0.000 0.719 464 K HN 0.337 nan 8.250 nan 0.000 0.440 465 N N 0.239 118.910 118.700 -0.049 0.000 2.368 465 N HA -0.060 4.706 4.740 0.045 0.000 0.178 465 N C -0.041 175.448 175.510 -0.034 0.000 1.076 465 N CA 0.739 53.766 53.050 -0.038 0.000 0.889 465 N CB 0.572 39.040 38.487 -0.032 0.000 1.040 465 N HN 0.075 nan 8.380 nan 0.000 0.463 466 D N 0.539 120.917 120.400 -0.035 0.000 2.952 466 D HA 0.178 4.845 4.640 0.045 0.000 0.373 466 D C -1.677 174.604 176.300 -0.031 0.000 1.360 466 D CA -1.817 52.166 54.000 -0.028 0.000 0.788 466 D CB 0.631 41.420 40.800 -0.018 0.000 1.192 466 D HN -0.068 nan 8.370 nan 0.000 0.462 467 P HA -0.232 nan 4.420 nan 0.000 0.218 467 P C 1.122 178.386 177.300 -0.059 0.000 1.152 467 P CA 1.490 64.555 63.100 -0.057 0.000 0.857 467 P CB -0.262 31.394 31.700 -0.074 0.000 0.787 468 T N -4.237 110.291 114.554 -0.042 0.000 3.219 468 T HA 0.137 4.514 4.350 0.045 0.000 0.249 468 T C 0.816 175.514 174.700 -0.003 0.000 1.099 468 T CA -0.344 61.736 62.100 -0.033 0.000 0.988 468 T CB -0.752 68.110 68.868 -0.009 0.000 0.999 468 T HN 0.041 nan 8.240 nan 0.000 0.550 469 S N 0.924 116.625 115.700 0.003 0.000 2.585 469 S HA 0.275 4.772 4.470 0.045 0.000 0.273 469 S C 0.827 175.456 174.600 0.049 0.000 1.339 469 S CA -0.710 57.503 58.200 0.021 0.000 1.028 469 S CB 0.482 63.691 63.200 0.017 0.000 0.906 469 S HN 0.578 nan 8.310 nan 0.000 0.528 470 R N 1.957 122.489 120.500 0.053 0.000 2.586 470 R HA 0.274 4.640 4.340 0.045 0.000 0.336 470 R C 0.488 176.825 176.300 0.061 0.000 1.060 470 R CA -0.080 56.064 56.100 0.073 0.000 1.079 470 R CB 0.338 30.677 30.300 0.065 0.000 1.317 470 R HN 0.543 nan 8.270 nan 0.000 0.568 471 R N 0.502 121.035 120.500 0.054 0.000 2.596 471 R HA 0.294 4.660 4.340 0.045 0.000 0.369 471 R C -0.121 176.215 176.300 0.060 0.000 1.042 471 R CA -0.141 55.986 56.100 0.044 0.000 1.120 471 R CB 0.643 30.956 30.300 0.023 0.000 1.353 471 R HN 0.068 nan 8.270 nan 0.000 0.564 472 I N 2.447 123.076 120.570 0.098 0.000 2.270 472 I HA 0.099 4.296 4.170 0.045 0.000 0.300 472 I C -0.743 175.502 176.117 0.214 0.000 1.186 472 I CA 0.035 61.424 61.300 0.148 0.000 1.431 472 I CB -0.063 38.050 38.000 0.189 0.000 1.485 472 I HN -0.091 nan 8.210 nan 0.000 0.650 473 L N 5.565 126.875 121.223 0.145 0.000 2.354 473 L HA 0.570 4.937 4.340 0.045 0.000 0.264 473 L C -0.736 176.207 176.870 0.121 0.000 1.008 473 L CA -0.661 54.259 54.840 0.134 0.000 0.819 473 L CB 2.031 44.134 42.059 0.073 0.000 1.339 473 L HN 0.239 nan 8.230 nan 0.000 0.420 474 L N 2.047 123.352 121.223 0.137 0.000 2.343 474 L HA 0.604 4.971 4.340 0.045 0.000 0.278 474 L C -1.099 175.869 176.870 0.163 0.000 0.996 474 L CA -0.176 54.713 54.840 0.081 0.000 0.831 474 L CB 1.310 43.371 42.059 0.004 0.000 1.232 474 L HN 0.727 nan 8.230 nan 0.000 0.413 475 C N 4.101 123.511 119.300 0.183 0.000 2.322 475 C HA 0.808 5.295 4.460 0.045 0.000 0.324 475 C C 1.271 176.523 174.990 0.436 0.000 1.284 475 C CA 0.068 59.257 59.018 0.284 0.000 1.606 475 C CB 0.644 28.501 27.740 0.196 0.000 2.251 475 C HN 0.991 nan 8.230 nan 0.000 0.502 476 A N 4.803 127.912 122.820 0.481 0.000 2.197 476 A HA 0.195 4.542 4.320 0.045 0.000 0.210 476 A C 0.988 178.746 177.584 0.291 0.000 1.180 476 A CA -0.172 52.107 52.037 0.403 0.000 0.846 476 A CB -0.165 19.064 19.000 0.382 0.000 0.884 476 A HN 0.924 nan 8.150 nan 0.000 0.487 477 W N 2.877 124.287 121.300 0.183 0.000 2.110 477 W HA 0.149 4.835 4.660 0.043 0.000 0.450 477 W C -0.457 176.163 176.519 0.168 0.000 0.893 477 W CA -0.349 57.071 57.345 0.124 0.000 1.688 477 W CB -0.111 29.423 29.460 0.122 0.000 1.779 477 W HN 0.218 nan 8.180 nan 0.000 0.300 478 N N 3.836 122.504 118.700 -0.053 0.000 2.482 478 N HA -0.008 4.759 4.740 0.045 0.000 0.242 478 N C 1.036 176.391 175.510 -0.258 0.000 1.100 478 N CA 0.111 53.096 53.050 -0.109 0.000 0.946 478 N CB 0.966 39.151 38.487 -0.504 0.000 1.227 478 N HN 0.156 nan 8.380 nan 0.000 0.508 479 V N 4.028 123.877 119.914 -0.107 0.000 2.313 479 V HA -0.287 3.860 4.120 0.045 0.000 0.253 479 V C 2.445 178.457 176.094 -0.138 0.000 1.070 479 V CA 1.856 64.081 62.300 -0.125 0.000 1.057 479 V CB -0.411 31.470 31.823 0.095 0.000 0.653 479 V HN 0.673 nan 8.190 nan 0.000 0.450 480 K N -0.558 119.782 120.400 -0.100 0.000 2.211 480 K HA -0.178 4.169 4.320 0.045 0.000 0.203 480 K C 1.182 177.693 176.600 -0.148 0.000 1.050 480 K CA 1.607 57.836 56.287 -0.096 0.000 0.945 480 K CB -0.042 32.421 32.500 -0.062 0.000 0.732 480 K HN 0.477 nan 8.250 nan 0.000 0.451 481 D N 0.201 120.466 120.400 -0.225 0.000 2.398 481 D HA 0.053 4.720 4.640 0.045 0.000 0.210 481 D C 1.570 177.700 176.300 -0.282 0.000 1.094 481 D CA 0.003 53.858 54.000 -0.242 0.000 0.839 481 D CB 0.279 40.914 40.800 -0.275 0.000 0.963 481 D HN 0.145 nan 8.370 nan 0.000 0.506 482 L N 0.854 121.879 121.223 -0.330 0.000 1.978 482 L HA -0.238 4.129 4.340 0.045 0.000 0.218 482 L C 1.655 178.373 176.870 -0.253 0.000 1.075 482 L CA 1.405 56.018 54.840 -0.378 0.000 0.767 482 L CB -0.382 41.396 42.059 -0.468 0.000 0.890 482 L HN -0.032 nan 8.230 nan 0.000 0.434 483 D N -0.499 119.788 120.400 -0.189 0.000 2.263 483 D HA -0.179 4.488 4.640 0.045 0.000 0.208 483 D C 2.197 178.412 176.300 -0.142 0.000 0.971 483 D CA 1.000 54.916 54.000 -0.141 0.000 0.867 483 D CB -0.124 40.614 40.800 -0.103 0.000 0.929 483 D HN 0.495 nan 8.370 nan 0.000 0.492 484 Q N -0.716 118.982 119.800 -0.170 0.000 2.424 484 Q HA 0.146 4.512 4.340 0.045 0.000 0.204 484 Q C 0.561 176.425 176.000 -0.227 0.000 0.933 484 Q CA 0.133 55.829 55.803 -0.179 0.000 0.929 484 Q CB 0.326 28.947 28.738 -0.195 0.000 1.037 484 Q HN 0.291 nan 8.270 nan 0.000 0.511 485 M N -0.436 119.029 119.600 -0.225 0.000 2.250 485 M HA 0.215 4.721 4.480 0.045 0.000 0.344 485 M C 1.148 177.412 176.300 -0.060 0.000 1.150 485 M CA -0.280 54.898 55.300 -0.203 0.000 1.147 485 M CB 0.955 33.426 32.600 -0.216 0.000 1.498 485 M HN 0.082 nan 8.290 nan 0.000 0.461 486 A N 3.588 126.428 122.820 0.034 0.000 1.948 486 A HA -0.007 4.339 4.320 0.045 0.000 0.220 486 A C 0.711 178.483 177.584 0.313 0.000 1.177 486 A CA 1.533 53.709 52.037 0.232 0.000 0.636 486 A CB -0.439 18.744 19.000 0.305 0.000 0.815 486 A HN 0.815 nan 8.150 nan 0.000 0.449 487 L N -5.555 115.790 121.223 0.204 0.000 2.672 487 L HA 0.583 4.950 4.340 0.045 0.000 0.256 487 L C -3.435 173.467 176.870 0.054 0.000 0.946 487 L CA -2.133 52.806 54.840 0.164 0.000 0.889 487 L CB 1.371 43.586 42.059 0.260 0.000 1.441 487 L HN -0.210 nan 8.230 nan 0.000 0.418 488 P HA 0.219 nan 4.420 nan 0.000 0.267 488 P C -2.529 174.792 177.300 0.035 0.000 1.200 488 P CA -0.495 62.543 63.100 -0.103 0.000 0.772 488 P CB -0.091 31.552 31.700 -0.095 0.000 0.855 489 P HA 0.037 nan 4.420 nan 0.000 0.272 489 P C -0.051 177.417 177.300 0.279 0.000 1.223 489 P CA -0.034 63.039 63.100 -0.044 0.000 0.784 489 P CB 0.779 32.249 31.700 -0.385 0.000 0.923 490 C N 0.311 119.757 119.300 0.242 0.000 2.518 490 C HA 0.044 4.530 4.460 0.045 0.000 0.283 490 C C 1.227 176.428 174.990 0.353 0.000 1.351 490 C CA 0.287 59.451 59.018 0.243 0.000 1.745 490 C CB -1.564 26.265 27.740 0.148 0.000 2.107 490 C HN 0.619 nan 8.230 nan 0.000 0.502 491 H N 1.236 120.614 119.070 0.514 0.000 3.008 491 H HA 0.150 4.732 4.556 0.043 0.000 0.268 491 H C 1.082 176.702 175.328 0.486 0.000 1.323 491 H CA -0.666 55.637 56.048 0.424 0.000 1.401 491 H CB 0.318 30.357 29.762 0.462 0.000 1.556 491 H HN 0.202 nan 8.280 nan 0.000 0.502 492 I N 2.323 123.190 120.570 0.496 0.000 2.142 492 I HA -0.175 4.022 4.170 0.045 0.000 0.240 492 I C 0.817 177.176 176.117 0.403 0.000 1.078 492 I CA 1.292 62.850 61.300 0.431 0.000 1.343 492 I CB -0.762 37.398 38.000 0.267 0.000 1.046 492 I HN 0.450 nan 8.210 nan 0.000 0.405 493 L N -3.121 118.307 121.223 0.342 0.000 2.892 493 L HA 0.612 4.978 4.340 0.045 0.000 0.269 493 L C -1.313 175.679 176.870 0.202 0.000 1.058 493 L CA -1.074 53.933 54.840 0.277 0.000 0.923 493 L CB 1.946 44.113 42.059 0.181 0.000 1.518 493 L HN -0.218 nan 8.230 nan 0.000 0.402 494 C N 0.460 119.853 119.300 0.155 0.000 2.535 494 C HA 0.788 5.275 4.460 0.045 0.000 0.319 494 C C -0.618 174.319 174.990 -0.089 0.000 1.171 494 C CA -0.244 58.786 59.018 0.020 0.000 1.394 494 C CB 1.486 29.281 27.740 0.092 0.000 1.990 494 C HN 0.874 nan 8.230 nan 0.000 0.466 495 Q N 1.960 121.644 119.800 -0.194 0.000 2.342 495 Q HA 0.745 5.112 4.340 0.045 0.000 0.267 495 Q C -1.721 174.114 176.000 -0.276 0.000 1.038 495 Q CA -0.311 55.424 55.803 -0.113 0.000 0.832 495 Q CB 1.198 29.927 28.738 -0.014 0.000 1.323 495 Q HN 0.635 nan 8.270 nan 0.000 0.448 496 F N 2.022 122.040 119.950 0.113 0.000 2.507 496 F HA 0.501 5.055 4.527 0.044 0.000 0.327 496 F C -0.891 175.019 175.800 0.184 0.000 1.068 496 F CA -0.645 57.429 58.000 0.124 0.000 0.965 496 F CB 1.458 40.493 39.000 0.058 0.000 1.192 496 F HN 0.509 nan 8.300 nan 0.000 0.476 497 Y N 1.523 121.963 120.300 0.233 0.000 2.421 497 Y HA 0.703 5.279 4.550 0.044 0.000 0.339 497 Y C -1.697 174.296 175.900 0.154 0.000 0.996 497 Y CA -1.144 57.045 58.100 0.149 0.000 1.046 497 Y CB 1.618 40.136 38.460 0.097 0.000 1.226 497 Y HN 0.318 nan 8.280 nan 0.000 0.445 498 V N 7.260 126.989 119.914 -0.308 0.000 2.444 498 V HA 0.494 4.640 4.120 0.045 0.000 0.294 498 V C -1.328 174.615 176.094 -0.252 0.000 1.022 498 V CA -0.839 61.344 62.300 -0.194 0.000 0.850 498 V CB 1.379 33.135 31.823 -0.113 0.000 0.992 498 V HN 0.618 nan 8.190 nan 0.000 0.426 499 F N 3.656 123.455 119.950 -0.252 0.000 2.588 499 F HA 0.541 5.095 4.527 0.044 0.000 0.318 499 F C 0.096 175.857 175.800 -0.065 0.000 1.155 499 F CA -0.800 57.096 58.000 -0.174 0.000 0.967 499 F CB 1.672 40.605 39.000 -0.111 0.000 1.236 499 F HN 0.717 nan 8.300 nan 0.000 0.455 500 D N 4.596 124.390 120.400 -1.009 0.000 2.704 500 D HA -0.134 4.533 4.640 0.045 0.000 0.232 500 D C 1.037 177.159 176.300 -0.296 0.000 1.183 500 D CA 2.052 55.631 54.000 -0.701 0.000 0.647 500 D CB -0.925 39.391 40.800 -0.807 0.000 1.013 500 D HN 1.517 nan 8.370 nan 0.000 0.415 501 G N 0.326 108.997 108.800 -0.216 0.000 2.168 501 G HA2 -0.358 3.629 3.960 0.045 0.000 0.257 501 G HA3 -0.358 3.629 3.960 0.045 0.000 0.257 501 G C 0.249 175.104 174.900 -0.074 0.000 0.997 501 G CA 0.786 45.812 45.100 -0.124 0.000 0.708 501 G HN 0.631 nan 8.290 nan 0.000 0.520 502 K N -0.850 119.521 120.400 -0.048 0.000 2.324 502 K HA 0.700 5.046 4.320 0.045 0.000 0.253 502 K C -0.886 175.747 176.600 0.055 0.000 0.932 502 K CA -1.071 55.225 56.287 0.015 0.000 0.799 502 K CB 2.373 34.910 32.500 0.063 0.000 1.154 502 K HN 0.097 nan 8.250 nan 0.000 0.425 503 L N 1.406 122.666 121.223 0.062 0.000 2.313 503 L HA 0.455 4.822 4.340 0.045 0.000 0.283 503 L C -1.032 175.950 176.870 0.186 0.000 1.013 503 L CA 0.179 55.090 54.840 0.119 0.000 0.816 503 L CB 1.803 43.901 42.059 0.065 0.000 1.236 503 L HN 0.528 nan 8.230 nan 0.000 0.419 504 S N 3.270 119.137 115.700 0.277 0.000 2.566 504 S HA 0.726 5.223 4.470 0.045 0.000 0.298 504 S C -1.405 173.347 174.600 0.254 0.000 1.083 504 S CA -0.582 57.769 58.200 0.251 0.000 0.978 504 S CB 1.673 65.012 63.200 0.232 0.000 1.073 504 S HN 0.831 nan 8.310 nan 0.000 0.491 505 C N 3.104 122.509 119.300 0.175 0.000 2.698 505 C HA 0.737 5.224 4.460 0.045 0.000 0.309 505 C C -1.324 173.692 174.990 0.043 0.000 1.186 505 C CA -0.685 58.337 59.018 0.007 0.000 1.474 505 C CB -0.419 27.327 27.740 0.009 0.000 2.020 505 C HN 0.874 nan 8.230 nan 0.000 0.474 506 I N 6.236 126.761 120.570 -0.075 0.000 2.433 506 I HA 0.474 4.671 4.170 0.045 0.000 0.292 506 I C -0.305 175.803 176.117 -0.015 0.000 1.001 506 I CA -0.291 60.978 61.300 -0.052 0.000 1.119 506 I CB 1.705 39.669 38.000 -0.060 0.000 1.289 506 I HN 0.553 nan 8.210 nan 0.000 0.438 507 M N 7.701 127.309 119.600 0.014 0.000 2.253 507 M HA 0.332 4.839 4.480 0.045 0.000 0.314 507 M C -2.010 174.322 176.300 0.053 0.000 1.019 507 M CA -0.646 54.644 55.300 -0.016 0.000 0.932 507 M CB 1.738 34.211 32.600 -0.211 0.000 1.606 507 M HN 0.536 nan 8.290 nan 0.000 0.430 508 Y N 4.062 124.362 120.300 -0.001 0.000 2.335 508 Y HA 0.421 4.998 4.550 0.046 0.000 0.339 508 Y C -0.702 175.260 175.900 0.103 0.000 0.987 508 Y CA -0.075 58.048 58.100 0.038 0.000 1.140 508 Y CB 0.937 39.398 38.460 0.001 0.000 1.173 508 Y HN 0.704 nan 8.280 nan 0.000 0.486 509 Q N 6.555 126.203 119.800 -0.254 0.000 2.333 509 Q HA 0.282 4.648 4.340 0.045 0.000 0.265 509 Q C 0.767 176.654 176.000 -0.188 0.000 0.989 509 Q CA -0.727 55.078 55.803 0.004 0.000 0.842 509 Q CB 1.082 29.931 28.738 0.185 0.000 1.262 509 Q HN 0.976 nan 8.270 nan 0.000 0.451 510 R N 1.362 121.931 120.500 0.115 0.000 2.090 510 R HA 0.107 4.474 4.340 0.045 0.000 0.228 510 R C 0.353 176.754 176.300 0.169 0.000 1.110 510 R CA 0.650 56.853 56.100 0.172 0.000 0.973 510 R CB 0.232 30.637 30.300 0.176 0.000 0.869 510 R HN 0.289 nan 8.270 nan 0.000 0.440 511 S N -0.033 115.785 115.700 0.196 0.000 2.647 511 S HA 0.485 4.982 4.470 0.045 0.000 0.300 511 S C -1.347 173.366 174.600 0.189 0.000 1.129 511 S CA -0.879 57.477 58.200 0.259 0.000 1.029 511 S CB 1.381 64.760 63.200 0.299 0.000 1.007 511 S HN 0.376 nan 8.310 nan 0.000 0.484 512 C N 3.805 123.116 119.300 0.018 0.000 2.346 512 C HA 0.515 5.002 4.460 0.045 0.000 0.326 512 C C -0.322 174.351 174.990 -0.528 0.000 1.224 512 C CA -1.129 57.809 59.018 -0.133 0.000 1.408 512 C CB 0.205 27.872 27.740 -0.121 0.000 2.089 512 C HN 0.909 nan 8.230 nan 0.000 0.456 513 D N 2.799 123.084 120.400 -0.192 0.000 2.441 513 D HA 0.227 4.894 4.640 0.045 0.000 0.221 513 D C 1.134 177.448 176.300 0.024 0.000 1.156 513 D CA -0.458 53.469 54.000 -0.123 0.000 0.896 513 D CB 0.531 41.507 40.800 0.294 0.000 1.028 513 D HN 0.323 nan 8.370 nan 0.000 0.509 514 L N 3.515 124.702 121.223 -0.060 0.000 2.042 514 L HA -0.043 4.323 4.340 0.045 0.000 0.210 514 L C 2.164 179.166 176.870 0.219 0.000 1.076 514 L CA 1.984 56.864 54.840 0.068 0.000 0.749 514 L CB -1.331 40.677 42.059 -0.086 0.000 0.893 514 L HN 0.638 nan 8.230 nan 0.000 0.432 515 G N -1.113 107.848 108.800 0.267 0.000 2.404 515 G HA2 -0.171 3.816 3.960 0.045 0.000 0.215 515 G HA3 -0.171 3.816 3.960 0.045 0.000 0.215 515 G C 1.725 176.729 174.900 0.172 0.000 1.174 515 G CA 0.520 45.795 45.100 0.292 0.000 0.780 515 G HN 0.293 nan 8.290 nan 0.000 0.537 516 L N -0.700 120.696 121.223 0.287 0.000 2.435 516 L HA 0.259 4.626 4.340 0.045 0.000 0.195 516 L C 3.030 180.056 176.870 0.261 0.000 1.072 516 L CA 0.745 55.729 54.840 0.239 0.000 0.833 516 L CB -0.379 41.882 42.059 0.338 0.000 1.081 516 L HN 0.306 nan 8.230 nan 0.000 0.485 517 G N 0.031 109.005 108.800 0.290 0.000 2.524 517 G HA2 -0.202 3.785 3.960 0.045 0.000 0.215 517 G HA3 -0.202 3.785 3.960 0.045 0.000 0.215 517 G C 1.528 176.585 174.900 0.261 0.000 1.239 517 G CA 1.012 46.297 45.100 0.310 0.000 0.798 517 G HN 0.104 nan 8.290 nan 0.000 0.557 518 V N 2.505 122.541 119.914 0.203 0.000 2.277 518 V HA -0.213 3.933 4.120 0.045 0.000 0.255 518 V C 0.486 176.621 176.094 0.068 0.000 1.074 518 V CA 2.667 65.088 62.300 0.201 0.000 1.058 518 V CB -1.390 30.550 31.823 0.196 0.000 0.656 518 V HN 0.324 nan 8.190 nan 0.000 0.449 519 P HA -0.153 nan 4.420 nan 0.000 0.215 519 P C 1.594 178.712 177.300 -0.304 0.000 1.157 519 P CA 1.643 64.490 63.100 -0.423 0.000 0.874 519 P CB -0.157 31.167 31.700 -0.626 0.000 0.790 520 F N -0.494 119.440 119.950 -0.026 0.000 2.186 520 F HA -0.105 4.442 4.527 0.034 0.000 0.299 520 F C 2.038 177.851 175.800 0.021 0.000 1.090 520 F CA 1.283 59.278 58.000 -0.009 0.000 1.307 520 F CB -1.717 37.296 39.000 0.021 0.000 1.019 520 F HN -0.033 nan 8.300 nan 0.000 0.489 521 N N 0.438 119.298 118.700 0.267 0.000 2.120 521 N HA -0.171 4.595 4.740 0.045 0.000 0.188 521 N C 1.892 177.460 175.510 0.097 0.000 1.024 521 N CA 1.268 54.443 53.050 0.208 0.000 0.852 521 N CB -0.258 38.405 38.487 0.294 0.000 1.003 521 N HN 0.197 nan 8.380 nan 0.000 0.424 522 I N 1.231 121.865 120.570 0.108 0.000 2.179 522 I HA -0.262 3.935 4.170 0.045 0.000 0.242 522 I C 2.551 178.539 176.117 -0.213 0.000 1.088 522 I CA 0.957 62.289 61.300 0.053 0.000 1.357 522 I CB -0.375 37.612 38.000 -0.021 0.000 1.051 522 I HN 0.158 nan 8.210 nan 0.000 0.409 523 A N -0.094 122.613 122.820 -0.188 0.000 1.877 523 A HA -0.211 4.135 4.320 0.045 0.000 0.216 523 A C 2.488 180.080 177.584 0.013 0.000 1.186 523 A CA 2.209 54.166 52.037 -0.133 0.000 0.620 523 A CB -0.882 18.130 19.000 0.021 0.000 0.822 523 A HN 0.358 nan 8.150 nan 0.000 0.443 524 S N -1.445 114.259 115.700 0.008 0.000 2.359 524 S HA -0.205 4.292 4.470 0.045 0.000 0.222 524 S C 1.835 176.345 174.600 -0.150 0.000 1.038 524 S CA 1.941 60.110 58.200 -0.052 0.000 1.051 524 S CB -0.558 62.618 63.200 -0.039 0.000 0.944 524 S HN 0.657 nan 8.310 nan 0.000 0.433 525 Y N 1.521 121.664 120.300 -0.262 0.000 2.439 525 Y HA 0.030 4.606 4.550 0.043 0.000 0.292 525 Y C 2.754 178.386 175.900 -0.447 0.000 1.130 525 Y CA 0.632 58.521 58.100 -0.351 0.000 1.254 525 Y CB -0.291 37.781 38.460 -0.647 0.000 1.000 525 Y HN 0.183 nan 8.280 nan 0.000 0.554 526 S N 0.031 115.510 115.700 -0.367 0.000 2.368 526 S HA -0.139 4.358 4.470 0.045 0.000 0.224 526 S C 2.039 176.805 174.600 0.275 0.000 1.029 526 S CA 1.264 59.405 58.200 -0.099 0.000 0.988 526 S CB -0.381 62.714 63.200 -0.175 0.000 0.838 526 S HN 0.373 nan 8.310 nan 0.000 0.462 527 I N 0.563 121.298 120.570 0.274 0.000 2.179 527 I HA -0.188 4.009 4.170 0.045 0.000 0.242 527 I C 2.151 178.400 176.117 0.219 0.000 1.088 527 I CA 1.242 62.676 61.300 0.222 0.000 1.357 527 I CB -0.377 37.687 38.000 0.108 0.000 1.051 527 I HN 0.209 nan 8.210 nan 0.000 0.409 528 F N 1.826 121.773 119.950 -0.005 0.000 2.216 528 F HA -0.217 4.337 4.527 0.045 0.000 0.300 528 F C 2.485 178.342 175.800 0.095 0.000 1.085 528 F CA 1.769 59.766 58.000 -0.005 0.000 1.326 528 F CB -0.745 38.187 39.000 -0.114 0.000 1.027 528 F HN -0.030 nan 8.300 nan 0.000 0.497 529 T N -0.838 113.770 114.554 0.090 0.000 2.777 529 T HA -0.167 4.210 4.350 0.045 0.000 0.266 529 T C 1.895 176.603 174.700 0.014 0.000 1.040 529 T CA 1.525 63.667 62.100 0.071 0.000 1.141 529 T CB -0.482 68.485 68.868 0.166 0.000 0.868 529 T HN 0.420 nan 8.240 nan 0.000 0.444 530 H N 0.729 119.802 119.070 0.005 0.000 2.321 530 H HA 0.010 4.593 4.556 0.046 0.000 0.300 530 H C 2.457 177.738 175.328 -0.078 0.000 1.087 530 H CA 1.447 57.489 56.048 -0.010 0.000 1.319 530 H CB -0.208 29.559 29.762 0.008 0.000 1.379 530 H HN 0.347 nan 8.280 nan 0.000 0.501 531 M N 0.126 119.716 119.600 -0.017 0.000 2.082 531 M HA -0.206 4.301 4.480 0.045 0.000 0.258 531 M C 2.432 178.664 176.300 -0.113 0.000 1.071 531 M CA 1.467 56.659 55.300 -0.180 0.000 1.103 531 M CB -0.242 32.160 32.600 -0.330 0.000 1.307 531 M HN 0.158 nan 8.290 nan 0.000 0.409 532 I N 0.604 121.000 120.570 -0.291 0.000 2.208 532 I HA -0.253 3.944 4.170 0.045 0.000 0.245 532 I C 2.768 178.757 176.117 -0.213 0.000 1.097 532 I CA 1.772 62.861 61.300 -0.352 0.000 1.363 532 I CB -1.791 35.812 38.000 -0.661 0.000 1.051 532 I HN 0.284 nan 8.210 nan 0.000 0.413 533 A N 0.213 122.941 122.820 -0.154 0.000 1.883 533 A HA -0.289 4.057 4.320 0.045 0.000 0.217 533 A C 2.383 179.932 177.584 -0.057 0.000 1.186 533 A CA 2.081 54.058 52.037 -0.100 0.000 0.624 533 A CB -0.821 18.126 19.000 -0.089 0.000 0.822 533 A HN 0.558 nan 8.150 nan 0.000 0.444 534 Q N 0.012 119.807 119.800 -0.009 0.000 2.079 534 Q HA -0.116 4.250 4.340 0.045 0.000 0.200 534 Q C 1.806 177.822 176.000 0.026 0.000 0.974 534 Q CA 2.172 57.995 55.803 0.033 0.000 0.840 534 Q CB -0.301 28.503 28.738 0.110 0.000 0.898 534 Q HN 0.692 nan 8.270 nan 0.000 0.430 535 V N -2.400 117.540 119.914 0.042 0.000 3.510 535 V HA -0.011 4.136 4.120 0.045 0.000 0.270 535 V C 1.246 177.319 176.094 -0.034 0.000 1.201 535 V CA 0.784 63.095 62.300 0.018 0.000 1.166 535 V CB -0.263 31.597 31.823 0.062 0.000 0.825 535 V HN 0.418 nan 8.190 nan 0.000 0.484 536 C N 1.116 120.381 119.300 -0.058 0.000 3.243 536 C HA 0.415 4.901 4.460 0.045 0.000 0.286 536 C C 0.988 175.939 174.990 -0.066 0.000 1.373 536 C CA -0.470 58.501 59.018 -0.079 0.000 1.749 536 C CB -1.794 25.873 27.740 -0.122 0.000 2.313 536 C HN 0.777 nan 8.230 nan 0.000 0.644 537 N N 1.499 120.170 118.700 -0.049 0.000 2.725 537 N HA -0.145 4.621 4.740 0.045 0.000 0.251 537 N C -0.666 174.814 175.510 -0.051 0.000 1.031 537 N CA 0.906 53.929 53.050 -0.044 0.000 0.720 537 N CB -1.105 37.356 38.487 -0.044 0.000 0.930 537 N HN 0.554 nan 8.380 nan 0.000 0.543 538 L N -0.303 120.888 121.223 -0.053 0.000 2.283 538 L HA 0.444 4.811 4.340 0.045 0.000 0.259 538 L C 0.220 177.061 176.870 -0.048 0.000 1.027 538 L CA -0.939 53.867 54.840 -0.055 0.000 0.828 538 L CB 1.497 43.518 42.059 -0.062 0.000 1.380 538 L HN -0.121 nan 8.230 nan 0.000 0.425 539 Q N 2.058 121.832 119.800 -0.044 0.000 2.256 539 Q HA 0.409 4.776 4.340 0.045 0.000 0.257 539 Q C -2.438 173.526 176.000 -0.059 0.000 0.936 539 Q CA -1.966 53.809 55.803 -0.048 0.000 0.903 539 Q CB 1.778 30.497 28.738 -0.032 0.000 1.263 539 Q HN 0.222 nan 8.270 nan 0.000 0.440 540 P HA 0.144 nan 4.420 nan 0.000 0.275 540 P C -0.780 176.481 177.300 -0.066 0.000 1.227 540 P CA 0.174 63.193 63.100 -0.135 0.000 0.781 540 P CB 1.388 32.852 31.700 -0.393 0.000 0.906 541 A N 3.830 126.658 122.820 0.013 0.000 2.392 541 A HA 0.217 4.564 4.320 0.045 0.000 0.217 541 A C 0.572 178.191 177.584 0.058 0.000 2.391 541 A CA 0.383 52.446 52.037 0.043 0.000 1.329 541 A CB -0.232 18.826 19.000 0.098 0.000 1.199 541 A HN 0.586 nan 8.150 nan 0.000 0.527 542 Q N -1.210 118.651 119.800 0.101 0.000 2.301 542 Q HA 0.557 4.924 4.340 0.045 0.000 0.267 542 Q C -1.963 174.164 176.000 0.210 0.000 1.035 542 Q CA -0.665 55.209 55.803 0.117 0.000 0.856 542 Q CB 2.471 31.240 28.738 0.052 0.000 1.337 542 Q HN 0.489 nan 8.270 nan 0.000 0.450 543 F N 3.063 123.077 119.950 0.105 0.000 2.445 543 F HA 0.512 5.066 4.527 0.044 0.000 0.348 543 F C -1.519 174.343 175.800 0.104 0.000 1.125 543 F CA -1.009 57.067 58.000 0.127 0.000 0.983 543 F CB 0.497 39.616 39.000 0.198 0.000 1.198 543 F HN 0.367 nan 8.300 nan 0.000 0.436 544 I N 6.188 126.447 120.570 -0.519 0.000 2.336 544 I HA 0.258 4.455 4.170 0.045 0.000 0.292 544 I C -0.652 175.008 176.117 -0.760 0.000 0.991 544 I CA -0.594 60.369 61.300 -0.562 0.000 1.227 544 I CB 1.396 39.240 38.000 -0.261 0.000 1.366 544 I HN 0.636 nan 8.210 nan 0.000 0.466 545 H N 5.727 124.336 119.070 -0.768 0.000 2.551 545 H HA 0.515 5.097 4.556 0.043 0.000 0.321 545 H C -1.276 173.897 175.328 -0.259 0.000 1.028 545 H CA -0.793 54.960 56.048 -0.492 0.000 1.215 545 H CB 1.371 30.934 29.762 -0.332 0.000 1.414 545 H HN 0.320 nan 8.280 nan 0.000 0.480 546 V N 7.641 127.567 119.914 0.019 0.000 2.347 546 V HA 0.176 4.323 4.120 0.045 0.000 0.280 546 V C 0.049 175.978 176.094 -0.275 0.000 1.021 546 V CA -0.660 61.565 62.300 -0.125 0.000 0.847 546 V CB 1.084 32.865 31.823 -0.069 0.000 0.990 546 V HN 0.621 nan 8.190 nan 0.000 0.444 547 L N 4.352 125.413 121.223 -0.269 0.000 2.289 547 L HA 0.581 4.948 4.340 0.045 0.000 0.285 547 L C 1.273 177.954 176.870 -0.314 0.000 1.049 547 L CA -0.037 54.641 54.840 -0.270 0.000 0.804 547 L CB 1.265 43.241 42.059 -0.139 0.000 1.195 547 L HN 0.737 nan 8.230 nan 0.000 0.428 548 G N 2.266 110.855 108.800 -0.352 0.000 2.568 548 G HA2 -0.095 3.891 3.960 0.045 0.000 0.212 548 G HA3 -0.095 3.891 3.960 0.045 0.000 0.212 548 G C 0.361 175.339 174.900 0.131 0.000 1.821 548 G CA -0.155 44.794 45.100 -0.252 0.000 0.904 548 G HN 0.604 nan 8.290 nan 0.000 0.566 549 N N 1.888 120.790 118.700 0.337 0.000 2.402 549 N HA 0.382 5.149 4.740 0.045 0.000 0.252 549 N C -0.635 175.034 175.510 0.265 0.000 1.118 549 N CA -0.105 53.188 53.050 0.404 0.000 0.945 549 N CB 0.882 39.556 38.487 0.312 0.000 1.147 549 N HN 0.309 nan 8.380 nan 0.000 0.495 550 A N 5.016 127.973 122.820 0.227 0.000 2.249 550 A HA 0.390 4.737 4.320 0.045 0.000 0.314 550 A C -0.482 177.122 177.584 0.035 0.000 1.290 550 A CA -0.659 51.410 52.037 0.053 0.000 0.893 550 A CB 0.308 19.406 19.000 0.163 0.000 1.165 550 A HN 0.858 nan 8.150 nan 0.000 0.530 551 H N -0.038 118.995 119.070 -0.062 0.000 2.821 551 H HA 0.727 5.309 4.556 0.043 0.000 0.373 551 H C -1.799 173.408 175.328 -0.202 0.000 1.165 551 H CA -1.239 54.717 56.048 -0.154 0.000 1.154 551 H CB 1.401 31.007 29.762 -0.259 0.000 1.765 551 H HN 0.241 nan 8.280 nan 0.000 0.549 552 V N 2.897 122.764 119.914 -0.079 0.000 2.376 552 V HA 0.111 4.257 4.120 0.045 0.000 0.287 552 V C -0.777 175.270 176.094 -0.078 0.000 1.015 552 V CA -0.715 61.549 62.300 -0.059 0.000 0.834 552 V CB 0.497 32.306 31.823 -0.022 0.000 1.001 552 V HN 0.577 nan 8.190 nan 0.000 0.428 553 Y N 3.804 124.091 120.300 -0.021 0.000 2.597 553 Y HA 0.044 4.622 4.550 0.046 0.000 0.336 553 Y C 1.927 177.781 175.900 -0.076 0.000 1.216 553 Y CA 0.225 58.246 58.100 -0.131 0.000 1.463 553 Y CB 0.382 38.592 38.460 -0.416 0.000 1.303 553 Y HN 0.580 nan 8.280 nan 0.000 0.576 554 N N 2.054 120.827 118.700 0.121 0.000 2.149 554 N HA -0.199 4.568 4.740 0.045 0.000 0.188 554 N C 0.977 176.551 175.510 0.106 0.000 1.019 554 N CA 1.374 54.477 53.050 0.088 0.000 0.857 554 N CB -0.237 38.289 38.487 0.065 0.000 0.997 554 N HN 0.702 nan 8.380 nan 0.000 0.426 555 N N 0.062 118.824 118.700 0.102 0.000 2.485 555 N HA -0.088 4.678 4.740 0.045 0.000 0.199 555 N C 0.479 176.167 175.510 0.297 0.000 1.236 555 N CA 0.467 53.597 53.050 0.135 0.000 0.852 555 N CB -0.532 38.008 38.487 0.087 0.000 1.018 555 N HN 0.511 nan 8.380 nan 0.000 0.457 556 H N -0.723 118.413 119.070 0.110 0.000 3.255 556 H HA 0.317 4.902 4.556 0.049 0.000 0.256 556 H C 1.618 176.989 175.328 0.071 0.000 1.049 556 H CA -0.394 55.713 56.048 0.099 0.000 1.202 556 H CB 0.847 30.694 29.762 0.142 0.000 1.497 556 H HN 0.044 nan 8.280 nan 0.000 0.503 557 I N 1.519 122.201 120.570 0.188 0.000 2.091 557 I HA -0.333 3.863 4.170 0.045 0.000 0.239 557 I C 1.820 177.990 176.117 0.088 0.000 1.061 557 I CA 1.508 62.880 61.300 0.120 0.000 1.317 557 I CB -0.205 37.851 38.000 0.093 0.000 1.031 557 I HN 0.262 nan 8.210 nan 0.000 0.401 558 D N 0.605 121.047 120.400 0.069 0.000 2.158 558 D HA -0.146 4.520 4.640 0.045 0.000 0.197 558 D C 2.345 178.658 176.300 0.022 0.000 0.995 558 D CA 1.551 55.571 54.000 0.033 0.000 0.846 558 D CB -0.142 40.675 40.800 0.029 0.000 0.941 558 D HN 0.309 nan 8.370 nan 0.000 0.456 559 S N 0.288 116.007 115.700 0.032 0.000 2.362 559 S HA 0.022 4.518 4.470 0.045 0.000 0.221 559 S C 2.262 176.867 174.600 0.009 0.000 1.032 559 S CA 0.174 58.377 58.200 0.005 0.000 0.973 559 S CB -0.077 63.110 63.200 -0.021 0.000 0.849 559 S HN 0.213 nan 8.310 nan 0.000 0.465 560 L N 1.499 122.743 121.223 0.034 0.000 2.079 560 L HA -0.147 4.220 4.340 0.045 0.000 0.210 560 L C 2.442 179.351 176.870 0.065 0.000 1.081 560 L CA 1.159 56.021 54.840 0.038 0.000 0.752 560 L CB -0.492 41.596 42.059 0.048 0.000 0.896 560 L HN 0.266 nan 8.230 nan 0.000 0.433 561 K N 0.258 120.712 120.400 0.090 0.000 2.057 561 K HA -0.151 4.196 4.320 0.045 0.000 0.207 561 K C 2.054 178.667 176.600 0.021 0.000 1.049 561 K CA 1.340 57.686 56.287 0.098 0.000 0.931 561 K CB -0.222 32.237 32.500 -0.068 0.000 0.714 561 K HN 0.315 nan 8.250 nan 0.000 0.440 562 I N 1.070 121.633 120.570 -0.012 0.000 2.361 562 I HA -0.283 3.913 4.170 0.045 0.000 0.251 562 I C 2.752 178.843 176.117 -0.045 0.000 1.133 562 I CA 1.182 62.462 61.300 -0.033 0.000 1.413 562 I CB -0.191 37.790 38.000 -0.032 0.000 1.073 562 I HN 0.301 nan 8.210 nan 0.000 0.424 563 Q N 0.638 120.418 119.800 -0.034 0.000 2.137 563 Q HA -0.177 4.190 4.340 0.045 0.000 0.198 563 Q C 2.214 178.175 176.000 -0.065 0.000 0.960 563 Q CA 1.042 56.806 55.803 -0.066 0.000 0.847 563 Q CB 0.111 28.832 28.738 -0.028 0.000 0.915 563 Q HN 0.317 nan 8.270 nan 0.000 0.448 564 L N 1.446 122.661 121.223 -0.014 0.000 2.353 564 L HA -0.114 4.253 4.340 0.045 0.000 0.220 564 L C 0.977 177.897 176.870 0.083 0.000 1.133 564 L CA 1.358 56.181 54.840 -0.029 0.000 0.798 564 L CB -0.177 41.843 42.059 -0.065 0.000 0.922 564 L HN 0.239 nan 8.230 nan 0.000 0.445 565 N N -0.470 118.266 118.700 0.060 0.000 2.251 565 N HA 0.111 4.878 4.740 0.045 0.000 0.217 565 N C -0.146 175.344 175.510 -0.034 0.000 1.124 565 N CA 0.069 53.161 53.050 0.069 0.000 0.843 565 N CB 0.455 38.975 38.487 0.055 0.000 1.024 565 N HN 0.302 nan 8.380 nan 0.000 0.501 566 R N 0.523 120.940 120.500 -0.138 0.000 2.460 566 R HA 0.472 4.838 4.340 0.045 0.000 0.303 566 R C -0.107 176.052 176.300 -0.235 0.000 0.968 566 R CA -0.584 55.312 56.100 -0.340 0.000 0.889 566 R CB 1.879 31.699 30.300 -0.800 0.000 1.123 566 R HN -0.036 nan 8.270 nan 0.000 0.455 567 I N 4.745 125.226 120.570 -0.149 0.000 2.371 567 I HA 0.182 4.379 4.170 0.045 0.000 0.290 567 I C -1.937 174.008 176.117 -0.286 0.000 1.028 567 I CA -2.108 59.115 61.300 -0.128 0.000 1.345 567 I CB 1.057 39.008 38.000 -0.082 0.000 1.407 567 I HN 0.239 nan 8.210 nan 0.000 0.501 568 P HA 0.014 nan 4.420 nan 0.000 0.267 568 P C -1.261 175.695 177.300 -0.574 0.000 1.200 568 P CA 0.272 62.992 63.100 -0.633 0.000 0.772 568 P CB 0.303 31.285 31.700 -1.196 0.000 0.855 569 Y N 1.860 122.009 120.300 -0.253 0.000 2.453 569 Y HA 0.369 4.944 4.550 0.041 0.000 0.326 569 Y C -1.626 174.258 175.900 -0.027 0.000 1.186 569 Y CA -2.616 55.413 58.100 -0.117 0.000 1.200 569 Y CB 0.020 38.416 38.460 -0.107 0.000 1.247 569 Y HN 0.317 nan 8.280 nan 0.000 0.482 570 P HA -0.061 nan 4.420 nan 0.000 0.265 570 P C -0.574 176.873 177.300 0.244 0.000 1.193 570 P CA 0.305 63.521 63.100 0.193 0.000 0.765 570 P CB 0.333 32.131 31.700 0.164 0.000 0.823 571 F N 4.210 124.306 119.950 0.244 0.000 2.535 571 F HA 0.132 4.684 4.527 0.042 0.000 0.332 571 F C -0.707 175.252 175.800 0.266 0.000 1.208 571 F CA -1.318 56.822 58.000 0.233 0.000 1.330 571 F CB -1.031 38.040 39.000 0.118 0.000 1.167 571 F HN 0.354 nan 8.300 nan 0.000 0.597 572 P HA 0.355 nan 4.420 nan 0.000 0.338 572 P C -1.013 176.494 177.300 0.345 0.000 1.308 572 P CA -0.184 63.149 63.100 0.388 0.000 0.753 572 P CB 1.081 33.010 31.700 0.381 0.000 1.579 573 T N -3.145 111.545 114.554 0.226 0.000 2.868 573 T HA 0.560 4.937 4.350 0.045 0.000 0.306 573 T C -1.012 173.671 174.700 -0.028 0.000 1.224 573 T CA -0.748 61.454 62.100 0.169 0.000 1.012 573 T CB 1.024 69.982 68.868 0.150 0.000 1.221 573 T HN 0.330 nan 8.240 nan 0.000 0.499 574 L N 1.007 122.137 121.223 -0.155 0.000 2.322 574 L HA 0.747 5.114 4.340 0.045 0.000 0.281 574 L C -0.376 176.367 176.870 -0.212 0.000 1.014 574 L CA -0.557 54.049 54.840 -0.390 0.000 0.815 574 L CB 1.377 42.920 42.059 -0.860 0.000 1.247 574 L HN 0.894 nan 8.230 nan 0.000 0.421 575 K N 5.902 126.207 120.400 -0.157 0.000 2.358 575 K HA 0.563 4.909 4.320 0.045 0.000 0.260 575 K C -1.735 174.796 176.600 -0.115 0.000 0.956 575 K CA -0.560 55.676 56.287 -0.086 0.000 0.834 575 K CB 0.956 33.431 32.500 -0.041 0.000 1.102 575 K HN 0.748 nan 8.250 nan 0.000 0.431 576 L N 3.551 124.713 121.223 -0.101 0.000 2.317 576 L HA 0.268 4.635 4.340 0.045 0.000 0.281 576 L C 0.215 177.040 176.870 -0.076 0.000 1.024 576 L CA -1.157 53.596 54.840 -0.145 0.000 0.810 576 L CB 1.442 43.440 42.059 -0.102 0.000 1.240 576 L HN 0.736 nan 8.230 nan 0.000 0.427 577 N N 4.529 123.171 118.700 -0.098 0.000 2.374 577 N HA -0.034 4.733 4.740 0.045 0.000 0.269 577 N C -1.894 173.579 175.510 -0.063 0.000 1.310 577 N CA -0.912 52.094 53.050 -0.074 0.000 0.877 577 N CB 1.204 39.636 38.487 -0.092 0.000 1.096 577 N HN 0.302 nan 8.380 nan 0.000 0.484 578 P HA -0.103 nan 4.420 nan 0.000 0.216 578 P C 0.578 177.840 177.300 -0.064 0.000 1.150 578 P CA 1.038 64.115 63.100 -0.039 0.000 0.837 578 P CB 0.284 31.967 31.700 -0.028 0.000 0.786 579 D N -0.203 120.148 120.400 -0.082 0.000 2.104 579 D HA -0.115 4.552 4.640 0.045 0.000 0.194 579 D C 0.837 177.046 176.300 -0.151 0.000 0.994 579 D CA 0.841 54.782 54.000 -0.098 0.000 0.830 579 D CB -0.681 40.064 40.800 -0.091 0.000 0.959 579 D HN 0.114 nan 8.370 nan 0.000 0.452 580 I N 1.866 122.291 120.570 -0.240 0.000 2.845 580 I HA -0.117 4.080 4.170 0.045 0.000 0.290 580 I C 1.348 177.279 176.117 -0.311 0.000 1.202 580 I CA 0.708 61.751 61.300 -0.429 0.000 1.406 580 I CB 0.004 37.437 38.000 -0.945 0.000 1.383 580 I HN -0.108 nan 8.210 nan 0.000 0.549 581 K N 4.014 124.273 120.400 -0.235 0.000 2.477 581 K HA 0.174 4.520 4.320 0.045 0.000 0.208 581 K C 0.153 176.699 176.600 -0.090 0.000 1.117 581 K CA -0.039 56.174 56.287 -0.123 0.000 1.039 581 K CB 0.615 33.064 32.500 -0.085 0.000 0.937 581 K HN 0.549 nan 8.250 nan 0.000 0.570 582 N N 1.315 119.937 118.700 -0.130 0.000 2.314 582 N HA 0.122 4.889 4.740 0.045 0.000 0.294 582 N C 0.662 176.184 175.510 0.019 0.000 1.029 582 N CA -0.186 52.837 53.050 -0.045 0.000 0.845 582 N CB 1.595 40.057 38.487 -0.042 0.000 1.321 582 N HN -0.174 nan 8.380 nan 0.000 0.481 583 I N 3.460 124.115 120.570 0.141 0.000 2.502 583 I HA -0.174 4.023 4.170 0.045 0.000 0.258 583 I C 1.387 177.717 176.117 0.355 0.000 1.172 583 I CA 1.753 63.245 61.300 0.320 0.000 1.430 583 I CB 0.067 38.200 38.000 0.223 0.000 1.086 583 I HN 0.640 nan 8.210 nan 0.000 0.440 584 E N -0.501 119.816 120.200 0.195 0.000 2.478 584 E HA -0.058 4.318 4.350 0.045 0.000 0.194 584 E C 0.730 177.408 176.600 0.130 0.000 1.045 584 E CA 0.301 56.809 56.400 0.181 0.000 0.868 584 E CB 0.015 29.789 29.700 0.123 0.000 0.885 584 E HN 0.519 nan 8.360 nan 0.000 0.505 585 D N 0.089 120.500 120.400 0.019 0.000 2.339 585 D HA 0.033 4.700 4.640 0.045 0.000 0.217 585 D C -0.110 176.110 176.300 -0.134 0.000 1.050 585 D CA 0.182 54.130 54.000 -0.086 0.000 0.856 585 D CB 0.049 40.738 40.800 -0.185 0.000 0.922 585 D HN 0.022 nan 8.370 nan 0.000 0.518 586 F N 1.470 121.479 119.950 0.098 0.000 2.459 586 F HA 0.200 4.754 4.527 0.045 0.000 0.346 586 F C 1.559 177.472 175.800 0.189 0.000 1.128 586 F CA -0.054 58.026 58.000 0.133 0.000 1.268 586 F CB 0.837 39.986 39.000 0.247 0.000 1.161 586 F HN -0.266 nan 8.300 nan 0.000 0.583 587 T N -0.250 114.550 114.554 0.410 0.000 2.883 587 T HA 0.336 4.713 4.350 0.045 0.000 0.296 587 T C 0.499 175.443 174.700 0.405 0.000 1.117 587 T CA -0.733 61.549 62.100 0.304 0.000 1.006 587 T CB 1.316 70.280 68.868 0.159 0.000 1.191 587 T HN 0.422 nan 8.240 nan 0.000 0.508 588 I N 1.769 122.487 120.570 0.247 0.000 2.315 588 I HA -0.144 4.053 4.170 0.045 0.000 0.251 588 I C 2.478 178.753 176.117 0.262 0.000 1.125 588 I CA 2.380 63.803 61.300 0.204 0.000 1.392 588 I CB -0.460 37.575 38.000 0.059 0.000 1.065 588 I HN 0.874 nan 8.210 nan 0.000 0.424 589 S N -0.881 114.930 115.700 0.185 0.000 2.515 589 S HA -0.095 4.401 4.470 0.045 0.000 0.231 589 S C 1.460 176.138 174.600 0.129 0.000 0.987 589 S CA 0.908 59.186 58.200 0.129 0.000 0.936 589 S CB -0.582 62.662 63.200 0.073 0.000 0.766 589 S HN 0.482 nan 8.310 nan 0.000 0.528 590 D N 0.548 121.050 120.400 0.170 0.000 2.349 590 D HA 0.190 4.856 4.640 0.045 0.000 0.224 590 D C -0.723 175.457 176.300 -0.199 0.000 1.029 590 D CA 0.329 54.317 54.000 -0.020 0.000 0.879 590 D CB -0.079 40.681 40.800 -0.067 0.000 0.906 590 D HN 0.436 nan 8.370 nan 0.000 0.528 591 F N 0.348 120.309 119.950 0.019 0.000 2.467 591 F HA 0.377 4.932 4.527 0.047 0.000 0.336 591 F C 0.506 176.260 175.800 -0.077 0.000 1.123 591 F CA -0.628 57.339 58.000 -0.056 0.000 0.964 591 F CB 1.969 40.911 39.000 -0.097 0.000 1.136 591 F HN -0.466 nan 8.300 nan 0.000 0.447 592 T N 4.698 119.273 114.554 0.036 0.000 2.921 592 T HA 0.528 4.905 4.350 0.045 0.000 0.297 592 T C -0.735 173.921 174.700 -0.073 0.000 1.013 592 T CA -0.497 61.600 62.100 -0.003 0.000 0.990 592 T CB 1.460 70.326 68.868 -0.002 0.000 1.023 592 T HN 0.170 nan 8.240 nan 0.000 0.447 593 I N 3.366 123.899 120.570 -0.062 0.000 2.359 593 I HA 0.386 4.583 4.170 0.045 0.000 0.294 593 I C 0.267 176.394 176.117 0.017 0.000 0.987 593 I CA -0.559 60.688 61.300 -0.089 0.000 1.225 593 I CB 1.498 39.436 38.000 -0.104 0.000 1.366 593 I HN 0.621 nan 8.210 nan 0.000 0.466 594 Q N 5.058 124.883 119.800 0.041 0.000 2.342 594 Q HA 0.406 4.773 4.340 0.045 0.000 0.267 594 Q C -0.295 175.792 176.000 0.145 0.000 1.038 594 Q CA -0.762 55.093 55.803 0.086 0.000 0.832 594 Q CB 1.759 30.534 28.738 0.062 0.000 1.323 594 Q HN 0.464 nan 8.270 nan 0.000 0.448 595 N N 1.323 120.107 118.700 0.140 0.000 2.725 595 N HA -0.240 4.526 4.740 0.045 0.000 0.251 595 N C -1.342 174.309 175.510 0.234 0.000 1.031 595 N CA 0.723 53.860 53.050 0.145 0.000 0.720 595 N CB -0.909 37.654 38.487 0.126 0.000 0.930 595 N HN 0.557 nan 8.380 nan 0.000 0.543 596 Y N 1.062 121.429 120.300 0.112 0.000 2.627 596 Y HA 0.347 4.922 4.550 0.041 0.000 0.347 596 Y C -0.164 175.822 175.900 0.143 0.000 1.099 596 Y CA -0.679 57.521 58.100 0.167 0.000 1.408 596 Y CB 0.292 38.866 38.460 0.189 0.000 1.247 596 Y HN -0.007 nan 8.280 nan 0.000 0.506 597 V N 8.226 128.106 119.914 -0.056 0.000 2.406 597 V HA 0.287 4.434 4.120 0.045 0.000 0.272 597 V C -0.379 175.473 176.094 -0.403 0.000 1.043 597 V CA -0.130 61.939 62.300 -0.384 0.000 0.915 597 V CB 0.269 31.849 31.823 -0.405 0.000 0.988 597 V HN 0.874 nan 8.190 nan 0.000 0.466 598 H N 1.722 120.465 119.070 -0.546 0.000 2.977 598 H HA 0.635 5.216 4.556 0.042 0.000 0.350 598 H C -0.624 174.631 175.328 -0.121 0.000 1.238 598 H CA -0.989 54.885 56.048 -0.291 0.000 1.124 598 H CB 1.027 30.412 29.762 -0.630 0.000 1.866 598 H HN 0.537 nan 8.280 nan 0.000 0.550 599 H N -0.149 119.068 119.070 0.246 0.000 2.505 599 H HA 0.141 4.721 4.556 0.041 0.000 0.358 599 H C 0.119 175.560 175.328 0.187 0.000 1.304 599 H CA -0.047 56.107 56.048 0.176 0.000 1.393 599 H CB 1.202 31.025 29.762 0.101 0.000 1.591 599 H HN 0.866 nan 8.280 nan 0.000 0.595 600 E N 0.843 121.188 120.200 0.242 0.000 2.416 600 E HA 0.133 4.509 4.350 0.045 0.000 0.254 600 E C -0.516 176.150 176.600 0.109 0.000 1.241 600 E CA -0.635 55.861 56.400 0.161 0.000 0.969 600 E CB 0.754 30.514 29.700 0.100 0.000 0.999 600 E HN 0.332 nan 8.360 nan 0.000 0.481 601 K N 0.363 120.795 120.400 0.052 0.000 2.336 601 K HA 0.272 4.619 4.320 0.045 0.000 0.262 601 K C -0.279 176.322 176.600 0.002 0.000 0.992 601 K CA 0.184 56.466 56.287 -0.009 0.000 0.927 601 K CB 0.300 32.794 32.500 -0.010 0.000 0.956 601 K HN 0.412 nan 8.250 nan 0.000 0.495 602 I N 1.178 121.735 120.570 -0.022 0.000 2.563 602 I HA 0.046 4.242 4.170 0.045 0.000 0.285 602 I C -0.848 175.250 176.117 -0.032 0.000 1.123 602 I CA -0.520 60.766 61.300 -0.022 0.000 1.059 602 I CB 2.113 40.093 38.000 -0.033 0.000 1.229 602 I HN 0.470 nan 8.210 nan 0.000 0.442 603 S N 6.539 122.229 115.700 -0.016 0.000 2.455 603 S HA 0.205 4.702 4.470 0.045 0.000 0.278 603 S C 1.344 175.913 174.600 -0.052 0.000 1.216 603 S CA -0.582 57.608 58.200 -0.017 0.000 1.055 603 S CB 0.806 64.010 63.200 0.008 0.000 0.939 603 S HN 0.482 nan 8.310 nan 0.000 0.494 604 M N 1.785 121.311 119.600 -0.122 0.000 2.374 604 M HA -0.026 4.481 4.480 0.045 0.000 0.264 604 M C 0.448 176.687 176.300 -0.101 0.000 1.067 604 M CA 1.073 56.205 55.300 -0.280 0.000 1.103 604 M CB -0.751 31.388 32.600 -0.767 0.000 1.402 604 M HN 0.452 nan 8.290 nan 0.000 0.444 605 D N 1.395 121.799 120.400 0.008 0.000 2.722 605 D HA 0.197 4.864 4.640 0.045 0.000 0.239 605 D C 0.716 177.047 176.300 0.052 0.000 1.249 605 D CA -0.037 54.016 54.000 0.088 0.000 0.830 605 D CB -0.074 40.781 40.800 0.092 0.000 1.025 605 D HN 0.430 nan 8.370 nan 0.000 0.486 606 M N 0.000 119.620 119.600 0.034 0.000 2.572 606 M HA 0.000 4.507 4.480 0.045 0.000 0.227 606 M CA 0.000 55.316 55.300 0.026 0.000 0.988 606 M CB 0.000 32.610 32.600 0.016 0.000 1.302 606 M HN 0.000 nan 8.290 nan 0.000 0.411