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 2hk5_1_A DATA FIRST_RESID 229 DATA SEQUENCE AQKPWEKDAW EIPRESLKLE KKLGAGQFGE VWMATYNKHT KVAVKTMKPG DATA SEQUENCE SMSVEAFLAE ANVMKTLQHD KLVKLHAVVT KEPIYIITEF MAKGSLLDFL DATA SEQUENCE KSDEGSKQPL PKLIDFSAQI AEGMAFIEQR NYIHRDLRAA NILVSASLVC DATA SEQUENCE KIADFGLARV IEDNEYTARE GAKFPIKWTA PEAINFGSFT IKSDVWSFGI DATA SEQUENCE LLMEIVTYGR IPYPGMSNPE VIRALERGYR MPRPENCPEE LYNIMMRCWK DATA SEQUENCE NRPEERPTFE YIQSVLDDF 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 229 A HA 0.000 nan 4.320 nan 0.000 0.244 229 A C 0.000 177.538 177.584 -0.077 0.000 1.274 229 A CA 0.000 52.011 52.037 -0.042 0.000 0.836 229 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 230 Q N 2.173 121.920 119.800 -0.088 0.000 2.286 230 Q HA 0.135 4.476 4.340 0.001 0.000 0.290 230 Q C -0.134 175.738 176.000 -0.213 0.000 1.049 230 Q CA 0.098 55.815 55.803 -0.143 0.000 0.923 230 Q CB 0.560 29.232 28.738 -0.110 0.000 1.183 230 Q HN 0.519 nan 8.270 nan 0.000 0.383 231 K N 5.650 125.818 120.400 -0.386 0.000 2.350 231 K HA 0.087 4.408 4.320 0.001 0.000 0.279 231 K C -1.765 174.544 176.600 -0.485 0.000 1.027 231 K CA -1.683 54.251 56.287 -0.587 0.000 0.969 231 K CB 0.492 32.183 32.500 -1.348 0.000 0.954 231 K HN 0.521 nan 8.250 nan 0.000 0.474 232 P HA -0.156 nan 4.420 nan 0.000 0.219 232 P C 0.801 178.093 177.300 -0.014 0.000 1.146 232 P CA 1.467 64.522 63.100 -0.075 0.000 0.808 232 P CB -0.055 31.672 31.700 0.044 0.000 0.779 233 W N 1.475 122.785 121.300 0.017 0.000 3.278 233 W HA 0.264 4.925 4.660 0.001 0.000 0.308 233 W C 0.019 176.550 176.519 0.020 0.000 1.253 233 W CA -0.392 56.962 57.345 0.016 0.000 1.759 233 W CB -0.740 28.727 29.460 0.012 0.000 1.093 233 W HN 0.070 nan 8.180 nan 0.000 0.648 234 E N 2.305 122.309 120.200 -0.326 0.000 2.242 234 E HA 0.446 4.797 4.350 0.001 0.000 0.275 234 E C -0.838 175.725 176.600 -0.061 0.000 1.002 234 E CA -0.706 55.561 56.400 -0.221 0.000 0.841 234 E CB 1.697 31.093 29.700 -0.506 0.000 1.109 234 E HN -0.103 nan 8.360 nan 0.000 0.394 235 K N 1.490 121.901 120.400 0.018 0.000 2.132 235 K HA 0.254 4.575 4.320 0.001 0.000 0.241 235 K C -0.537 176.089 176.600 0.042 0.000 1.000 235 K CA -0.675 55.640 56.287 0.046 0.000 0.911 235 K CB 0.738 33.282 32.500 0.074 0.000 1.093 235 K HN 0.679 nan 8.250 nan 0.000 0.460 236 D N -0.869 119.581 120.400 0.083 0.000 2.689 236 D HA 0.273 4.914 4.640 0.001 0.000 0.255 236 D C 0.313 176.686 176.300 0.122 0.000 1.113 236 D CA -0.775 53.293 54.000 0.114 0.000 1.115 236 D CB 0.470 41.371 40.800 0.170 0.000 1.334 236 D HN 0.353 nan 8.370 nan 0.000 0.621 237 A N -0.751 122.137 122.820 0.113 0.000 2.121 237 A HA -0.062 4.259 4.320 0.001 0.000 0.218 237 A C 1.398 178.901 177.584 -0.135 0.000 1.154 237 A CA 0.516 52.505 52.037 -0.080 0.000 0.679 237 A CB -0.879 17.949 19.000 -0.286 0.000 0.795 237 A HN 0.630 nan 8.150 nan 0.000 0.458 238 W N 0.086 121.385 121.300 -0.000 0.000 3.003 238 W HA 0.167 4.827 4.660 0.001 0.000 0.257 238 W C 0.592 177.124 176.519 0.022 0.000 1.308 238 W CA 0.115 57.461 57.345 0.002 0.000 1.529 238 W CB 0.023 29.479 29.460 -0.006 0.000 1.115 238 W HN 0.376 nan 8.180 nan 0.000 0.659 239 E N 1.963 122.282 120.200 0.199 0.000 2.384 239 E HA 0.142 4.492 4.350 0.001 0.000 0.266 239 E C -0.081 176.591 176.600 0.121 0.000 1.012 239 E CA 0.230 56.721 56.400 0.152 0.000 0.901 239 E CB 0.336 30.107 29.700 0.118 0.000 0.967 239 E HN 0.142 nan 8.360 nan 0.000 0.435 240 I N 0.793 121.447 120.570 0.139 0.000 2.892 240 I HA 0.679 4.850 4.170 0.001 0.000 0.306 240 I C -2.429 173.772 176.117 0.141 0.000 1.078 240 I CA -2.920 58.477 61.300 0.161 0.000 1.032 240 I CB 2.257 40.401 38.000 0.239 0.000 1.229 240 I HN 0.352 nan 8.210 nan 0.000 0.435 241 P HA 0.198 nan 4.420 nan 0.000 0.276 241 P C 0.075 177.436 177.300 0.101 0.000 1.230 241 P CA -0.286 62.865 63.100 0.085 0.000 0.776 241 P CB 1.516 33.252 31.700 0.059 0.000 0.888 242 R N 2.898 123.437 120.500 0.064 0.000 2.117 242 R HA -0.164 4.176 4.340 0.001 0.000 0.243 242 R C 1.736 178.087 176.300 0.084 0.000 1.143 242 R CA 1.621 57.767 56.100 0.077 0.000 0.968 242 R CB -0.058 30.235 30.300 -0.010 0.000 0.863 242 R HN 0.547 nan 8.270 nan 0.000 0.444 243 E N 0.319 120.544 120.200 0.042 0.000 2.478 243 E HA -0.102 4.249 4.350 0.001 0.000 0.198 243 E C 1.334 177.932 176.600 -0.005 0.000 1.046 243 E CA 1.189 57.599 56.400 0.016 0.000 0.870 243 E CB 0.022 29.721 29.700 -0.001 0.000 0.818 243 E HN 0.407 nan 8.360 nan 0.000 0.527 244 S N 0.420 116.122 115.700 0.004 0.000 2.489 244 S HA 0.037 4.508 4.470 0.001 0.000 0.228 244 S C 1.074 175.639 174.600 -0.059 0.000 0.995 244 S CA -0.147 57.990 58.200 -0.105 0.000 0.934 244 S CB -0.375 62.753 63.200 -0.120 0.000 0.771 244 S HN 0.167 nan 8.310 nan 0.000 0.522 245 L N 1.442 122.712 121.223 0.078 0.000 2.309 245 L HA 0.581 4.922 4.340 0.001 0.000 0.282 245 L C -0.297 176.594 176.870 0.035 0.000 1.036 245 L CA -0.711 54.190 54.840 0.102 0.000 0.806 245 L CB 1.568 43.725 42.059 0.163 0.000 1.220 245 L HN 0.031 nan 8.230 nan 0.000 0.429 246 K N 3.180 123.587 120.400 0.012 0.000 2.483 246 K HA 0.426 4.746 4.320 0.001 0.000 0.256 246 K C -1.302 175.284 176.600 -0.023 0.000 0.961 246 K CA -0.555 55.723 56.287 -0.015 0.000 0.873 246 K CB 0.919 33.410 32.500 -0.014 0.000 1.107 246 K HN 0.286 nan 8.250 nan 0.000 0.432 247 L N 4.956 126.126 121.223 -0.088 0.000 2.385 247 L HA 0.143 4.484 4.340 0.001 0.000 0.281 247 L C 1.062 177.973 176.870 0.069 0.000 1.106 247 L CA 0.695 55.469 54.840 -0.110 0.000 0.856 247 L CB 0.783 42.502 42.059 -0.566 0.000 1.186 247 L HN 0.794 nan 8.230 nan 0.000 0.453 248 E N 2.385 122.711 120.200 0.210 0.000 2.162 248 E HA 0.112 4.462 4.350 0.001 0.000 0.193 248 E C 0.039 176.825 176.600 0.310 0.000 0.953 248 E CA 0.551 57.066 56.400 0.192 0.000 0.849 248 E CB 0.522 30.269 29.700 0.078 0.000 0.810 248 E HN 0.396 nan 8.360 nan 0.000 0.470 249 K N 0.793 121.410 120.400 0.362 0.000 2.565 249 K HA 0.230 4.550 4.320 0.001 0.000 0.251 249 K C -0.934 175.488 176.600 -0.297 0.000 0.956 249 K CA -0.412 55.922 56.287 0.079 0.000 0.809 249 K CB 2.771 35.285 32.500 0.025 0.000 1.267 249 K HN -0.202 nan 8.250 nan 0.000 0.438 250 K N 3.970 123.799 120.400 -0.951 0.000 2.383 250 K HA 0.129 4.450 4.320 0.001 0.000 0.286 250 K C 0.276 176.544 176.600 -0.552 0.000 1.051 250 K CA 0.069 55.555 56.287 -1.335 0.000 0.974 250 K CB 0.467 32.165 32.500 -1.336 0.000 0.968 250 K HN 0.570 nan 8.250 nan 0.000 0.475 251 L N 2.734 123.718 121.223 -0.397 0.000 2.354 251 L HA 0.244 4.585 4.340 0.001 0.000 0.212 251 L C 1.082 177.866 176.870 -0.143 0.000 1.091 251 L CA 0.240 54.980 54.840 -0.167 0.000 0.828 251 L CB 0.411 42.440 42.059 -0.052 0.000 0.973 251 L HN 0.851 nan 8.230 nan 0.000 0.461 252 G N -0.966 107.728 108.800 -0.177 0.000 2.506 252 G HA2 0.673 4.634 3.960 0.001 0.000 0.292 252 G HA3 0.673 4.634 3.960 0.001 0.000 0.292 252 G C -2.163 172.685 174.900 -0.087 0.000 1.425 252 G CA 0.148 45.186 45.100 -0.104 0.000 0.788 252 G HN 0.066 nan 8.290 nan 0.000 0.490 253 A N -1.482 121.314 122.820 -0.039 0.000 2.610 253 A HA 1.060 5.380 4.320 0.001 0.000 0.291 253 A C -0.023 177.566 177.584 0.007 0.000 1.086 253 A CA 0.282 52.319 52.037 -0.001 0.000 0.677 253 A CB 1.573 20.568 19.000 -0.008 0.000 1.278 253 A HN 2.401 nan 8.150 nan 0.000 0.414 254 G N -1.284 107.528 108.800 0.020 0.000 2.782 254 G HA2 0.486 4.446 3.960 0.001 0.000 0.304 254 G HA3 0.486 4.446 3.960 0.001 0.000 0.304 254 G C 0.252 175.104 174.900 -0.081 0.000 1.315 254 G CA 0.381 45.471 45.100 -0.017 0.000 0.791 254 G HN 1.148 nan 8.290 nan 0.000 0.519 255 Q N -1.160 118.495 119.800 -0.242 0.000 2.297 255 Q HA 0.064 4.405 4.340 0.001 0.000 0.204 255 Q C 0.949 176.674 176.000 -0.458 0.000 0.962 255 Q CA 1.622 57.177 55.803 -0.414 0.000 0.879 255 Q CB -0.208 28.163 28.738 -0.611 0.000 0.947 255 Q HN 0.362 nan 8.270 nan 0.000 0.462 256 F N 0.188 120.174 119.950 0.060 0.000 2.721 256 F HA 0.490 5.018 4.527 0.002 0.000 0.301 256 F C 1.237 177.095 175.800 0.096 0.000 1.096 256 F CA 0.378 58.426 58.000 0.081 0.000 1.308 256 F CB 1.143 40.212 39.000 0.117 0.000 1.086 256 F HN 0.285 nan 8.300 nan 0.000 0.587 257 G N -0.297 108.634 108.800 0.219 0.000 2.373 257 G HA2 0.246 4.207 3.960 0.001 0.000 0.250 257 G HA3 0.246 4.207 3.960 0.001 0.000 0.250 257 G C -1.473 173.536 174.900 0.182 0.000 1.304 257 G CA -0.936 44.276 45.100 0.187 0.000 0.948 257 G HN 0.024 nan 8.290 nan 0.000 0.474 258 E N -1.516 118.821 120.200 0.229 0.000 2.392 258 E HA 0.643 4.994 4.350 0.001 0.000 0.269 258 E C -1.242 175.506 176.600 0.247 0.000 0.924 258 E CA -0.921 55.607 56.400 0.214 0.000 0.784 258 E CB 3.114 33.004 29.700 0.316 0.000 1.292 258 E HN 0.368 nan 8.360 nan 0.000 0.447 259 V N 1.508 121.492 119.914 0.118 0.000 2.487 259 V HA 0.402 4.522 4.120 0.001 0.000 0.298 259 V C -1.277 174.825 176.094 0.013 0.000 1.028 259 V CA -0.790 61.590 62.300 0.133 0.000 0.860 259 V CB 0.683 32.549 31.823 0.073 0.000 0.991 259 V HN 0.587 nan 8.190 nan 0.000 0.427 260 W N 3.783 125.093 121.300 0.016 0.000 2.689 260 W HA 0.706 5.366 4.660 0.000 0.000 0.340 260 W C 0.144 176.694 176.519 0.052 0.000 1.060 260 W CA -0.765 56.588 57.345 0.013 0.000 1.218 260 W CB 1.941 31.372 29.460 -0.047 0.000 1.410 260 W HN 0.503 nan 8.180 nan 0.000 0.528 261 M N 3.383 123.149 119.600 0.276 0.000 2.180 261 M HA 0.693 5.174 4.480 0.001 0.000 0.358 261 M C -0.535 175.857 176.300 0.152 0.000 1.233 261 M CA 0.294 55.712 55.300 0.197 0.000 1.114 261 M CB 0.525 33.183 32.600 0.097 0.000 1.594 261 M HN 0.510 nan 8.290 nan 0.000 0.467 262 A N 2.802 125.658 122.820 0.060 0.000 2.566 262 A HA 0.813 5.133 4.320 0.001 0.000 0.292 262 A C -0.744 176.835 177.584 -0.007 0.000 1.112 262 A CA -0.528 51.533 52.037 0.040 0.000 0.707 262 A CB 1.603 20.630 19.000 0.045 0.000 1.302 262 A HN 0.816 nan 8.150 nan 0.000 0.409 263 T N -1.659 112.901 114.554 0.010 0.000 2.855 263 T HA 0.595 4.946 4.350 0.001 0.000 0.281 263 T C -0.962 173.793 174.700 0.091 0.000 1.007 263 T CA -0.351 61.765 62.100 0.027 0.000 1.009 263 T CB 1.114 69.980 68.868 -0.003 0.000 0.983 263 T HN 0.938 nan 8.240 nan 0.000 0.455 264 Y N 2.855 123.148 120.300 -0.011 0.000 2.331 264 Y HA 0.358 4.909 4.550 0.001 0.000 0.338 264 Y C 0.694 176.609 175.900 0.025 0.000 0.976 264 Y CA -0.675 57.427 58.100 0.004 0.000 1.137 264 Y CB 0.428 38.880 38.460 -0.014 0.000 1.172 264 Y HN 1.043 nan 8.280 nan 0.000 0.478 265 N N 5.842 124.241 118.700 -0.503 0.000 2.707 265 N HA -0.400 4.341 4.740 0.001 0.000 0.253 265 N C 0.699 176.212 175.510 0.006 0.000 0.998 265 N CA 1.145 53.985 53.050 -0.350 0.000 0.751 265 N CB -0.337 37.809 38.487 -0.569 0.000 0.920 265 N HN 0.926 nan 8.380 nan 0.000 0.539 266 K N -1.952 118.472 120.400 0.041 0.000 4.528 266 K HA -0.332 3.988 4.320 0.001 0.000 0.441 266 K C 0.198 176.860 176.600 0.103 0.000 0.390 266 K CA 2.028 58.361 56.287 0.077 0.000 1.912 266 K CB -1.090 31.446 32.500 0.061 0.000 0.729 266 K HN 0.705 nan 8.250 nan 0.000 0.541 267 H N -0.715 118.343 119.070 -0.020 0.000 2.705 267 H HA 0.196 4.753 4.556 0.001 0.000 0.269 267 H C -0.270 175.060 175.328 0.004 0.000 0.998 267 H CA 0.453 56.497 56.048 -0.007 0.000 1.193 267 H CB 0.937 30.699 29.762 -0.000 0.000 1.485 267 H HN 0.044 nan 8.280 nan 0.000 0.521 268 T N 1.758 116.403 114.554 0.151 0.000 2.842 268 T HA 0.178 4.529 4.350 0.001 0.000 0.308 268 T C -0.083 174.641 174.700 0.039 0.000 1.041 268 T CA -0.745 61.411 62.100 0.093 0.000 0.964 268 T CB 2.261 71.208 68.868 0.130 0.000 0.972 268 T HN 0.075 nan 8.240 nan 0.000 0.460 269 K N 3.098 123.482 120.400 -0.027 0.000 2.368 269 K HA 0.436 4.756 4.320 0.001 0.000 0.282 269 K C -0.029 176.539 176.600 -0.052 0.000 1.035 269 K CA -0.252 55.964 56.287 -0.120 0.000 0.973 269 K CB 0.198 32.539 32.500 -0.265 0.000 0.957 269 K HN 0.535 nan 8.250 nan 0.000 0.474 270 V N -0.017 119.881 119.914 -0.027 0.000 3.181 270 V HA 0.899 5.020 4.120 0.001 0.000 0.308 270 V C -1.114 175.086 176.094 0.177 0.000 1.214 270 V CA -1.165 61.167 62.300 0.053 0.000 1.053 270 V CB 1.733 33.529 31.823 -0.045 0.000 1.069 270 V HN 0.741 nan 8.190 nan 0.000 0.441 271 A N 1.017 123.964 122.820 0.212 0.000 2.317 271 A HA 0.889 5.210 4.320 0.001 0.000 0.327 271 A C -0.672 177.000 177.584 0.147 0.000 1.178 271 A CA -0.677 51.494 52.037 0.224 0.000 0.817 271 A CB 1.479 20.602 19.000 0.205 0.000 1.189 271 A HN 1.535 nan 8.150 nan 0.000 0.489 272 V N 2.658 122.655 119.914 0.139 0.000 2.444 272 V HA 0.371 4.491 4.120 0.001 0.000 0.294 272 V C 0.068 176.244 176.094 0.136 0.000 1.022 272 V CA -0.755 61.585 62.300 0.067 0.000 0.850 272 V CB 1.486 33.216 31.823 -0.154 0.000 0.992 272 V HN 0.904 nan 8.190 nan 0.000 0.426 273 K N 3.448 123.956 120.400 0.179 0.000 2.248 273 K HA 0.514 4.835 4.320 0.001 0.000 0.281 273 K C 0.120 176.958 176.600 0.397 0.000 1.054 273 K CA -0.228 56.226 56.287 0.279 0.000 0.903 273 K CB 1.103 33.761 32.500 0.264 0.000 1.077 273 K HN 0.913 nan 8.250 nan 0.000 0.474 274 T N 1.424 116.182 114.554 0.340 0.000 2.902 274 T HA 0.369 4.719 4.350 0.001 0.000 0.283 274 T C 0.059 174.854 174.700 0.158 0.000 1.009 274 T CA -0.959 61.326 62.100 0.309 0.000 1.051 274 T CB 1.240 70.261 68.868 0.255 0.000 0.999 274 T HN 0.630 nan 8.240 nan 0.000 0.474 275 M N 2.593 122.076 119.600 -0.196 0.000 2.209 275 M HA 0.382 4.863 4.480 0.001 0.000 0.355 275 M C -0.040 176.194 176.300 -0.111 0.000 1.171 275 M CA -0.782 54.284 55.300 -0.390 0.000 1.069 275 M CB 1.021 32.986 32.600 -1.058 0.000 1.622 275 M HN 0.799 nan 8.290 nan 0.000 0.459 276 K N 6.758 127.161 120.400 0.005 0.000 2.378 276 K HA 0.291 4.612 4.320 0.001 0.000 0.288 276 K C -2.435 174.165 176.600 -0.000 0.000 1.057 276 K CA -1.353 54.950 56.287 0.027 0.000 0.971 276 K CB 0.390 32.923 32.500 0.055 0.000 0.975 276 K HN 0.297 nan 8.250 nan 0.000 0.475 277 P HA -0.019 nan 4.420 nan 0.000 0.262 277 P C 0.359 177.663 177.300 0.006 0.000 1.182 277 P CA 0.816 63.905 63.100 -0.019 0.000 0.761 277 P CB 0.775 32.464 31.700 -0.018 0.000 0.795 278 G N 2.542 111.351 108.800 0.014 0.000 2.179 278 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 278 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 278 G C 1.117 176.051 174.900 0.057 0.000 0.977 278 G CA 0.585 45.702 45.100 0.030 0.000 0.641 278 G HN 0.603 nan 8.290 nan 0.000 0.533 279 S N -0.632 115.120 115.700 0.086 0.000 2.501 279 S HA 0.550 5.021 4.470 0.001 0.000 0.220 279 S C 0.965 175.737 174.600 0.286 0.000 0.997 279 S CA 1.370 59.661 58.200 0.152 0.000 0.919 279 S CB -0.196 63.102 63.200 0.162 0.000 0.778 279 S HN 1.780 nan 8.310 nan 0.000 0.523 280 M N -1.242 118.480 119.600 0.202 0.000 3.069 280 M HA 0.474 4.954 4.480 0.001 0.000 0.274 280 M C -0.887 175.465 176.300 0.087 0.000 1.146 280 M CA -0.784 54.614 55.300 0.164 0.000 0.807 280 M CB 1.198 33.884 32.600 0.143 0.000 1.621 280 M HN -0.133 nan 8.290 nan 0.000 0.521 281 S N 0.506 116.243 115.700 0.061 0.000 2.516 281 S HA 0.276 4.746 4.470 0.001 0.000 0.282 281 S C 0.805 175.455 174.600 0.084 0.000 1.286 281 S CA -0.426 57.807 58.200 0.055 0.000 1.066 281 S CB 0.604 63.828 63.200 0.039 0.000 0.884 281 S HN 0.533 nan 8.310 nan 0.000 0.491 282 V N 5.423 125.378 119.914 0.068 0.000 2.287 282 V HA -0.103 4.017 4.120 0.001 0.000 0.248 282 V C 2.535 178.710 176.094 0.135 0.000 1.053 282 V CA 1.902 64.255 62.300 0.089 0.000 1.027 282 V CB -0.728 31.122 31.823 0.044 0.000 0.646 282 V HN 0.792 nan 8.190 nan 0.000 0.447 283 E N 0.265 120.515 120.200 0.083 0.000 2.110 283 E HA -0.180 4.171 4.350 0.001 0.000 0.193 283 E C 2.313 178.949 176.600 0.061 0.000 0.988 283 E CA 1.564 58.003 56.400 0.065 0.000 0.804 283 E CB -0.553 29.170 29.700 0.038 0.000 0.745 283 E HN 0.597 nan 8.360 nan 0.000 0.458 284 A N 0.484 123.340 122.820 0.061 0.000 1.897 284 A HA -0.122 4.199 4.320 0.001 0.000 0.215 284 A C 2.093 179.703 177.584 0.042 0.000 1.181 284 A CA 0.969 53.023 52.037 0.029 0.000 0.620 284 A CB -0.752 18.250 19.000 0.003 0.000 0.821 284 A HN 0.276 nan 8.150 nan 0.000 0.443 285 F N 0.715 120.645 119.950 -0.035 0.000 2.069 285 F HA -0.167 4.361 4.527 0.002 0.000 0.298 285 F C 1.852 177.649 175.800 -0.005 0.000 1.113 285 F CA 1.920 59.908 58.000 -0.020 0.000 1.214 285 F CB -0.222 38.784 39.000 0.010 0.000 0.978 285 F HN 0.131 nan 8.300 nan 0.000 0.474 286 L N -0.199 121.119 121.223 0.160 0.000 2.217 286 L HA -0.109 4.232 4.340 0.001 0.000 0.211 286 L C 2.703 179.532 176.870 -0.068 0.000 1.107 286 L CA 0.789 55.653 54.840 0.040 0.000 0.783 286 L CB -1.024 41.109 42.059 0.124 0.000 0.919 286 L HN 0.277 nan 8.230 nan 0.000 0.442 287 A N -0.214 122.575 122.820 -0.052 0.000 2.019 287 A HA -0.251 4.070 4.320 0.001 0.000 0.219 287 A C 2.256 179.779 177.584 -0.100 0.000 1.164 287 A CA 1.660 53.659 52.037 -0.064 0.000 0.644 287 A CB -0.410 18.571 19.000 -0.033 0.000 0.805 287 A HN 0.467 nan 8.150 nan 0.000 0.449 288 E N -0.051 120.068 120.200 -0.136 0.000 2.058 288 E HA -0.183 4.167 4.350 0.001 0.000 0.194 288 E C 2.182 178.678 176.600 -0.174 0.000 0.997 288 E CA 1.112 57.434 56.400 -0.130 0.000 0.801 288 E CB -0.245 29.349 29.700 -0.177 0.000 0.746 288 E HN 0.565 nan 8.360 nan 0.000 0.450 289 A N 1.249 123.937 122.820 -0.220 0.000 1.933 289 A HA -0.211 4.110 4.320 0.001 0.000 0.218 289 A C 1.888 179.270 177.584 -0.336 0.000 1.175 289 A CA 1.534 53.414 52.037 -0.263 0.000 0.628 289 A CB -0.562 18.301 19.000 -0.228 0.000 0.814 289 A HN 0.260 nan 8.150 nan 0.000 0.444 290 N N 0.222 118.762 118.700 -0.266 0.000 2.120 290 N HA -0.125 4.615 4.740 0.001 0.000 0.188 290 N C 1.714 177.064 175.510 -0.266 0.000 1.024 290 N CA 1.606 54.492 53.050 -0.274 0.000 0.852 290 N CB -0.591 37.798 38.487 -0.164 0.000 1.003 290 N HN 0.268 nan 8.380 nan 0.000 0.424 291 V N 1.621 121.406 119.914 -0.215 0.000 2.343 291 V HA -0.201 3.919 4.120 0.001 0.000 0.247 291 V C 2.233 178.069 176.094 -0.431 0.000 1.051 291 V CA 1.440 63.597 62.300 -0.238 0.000 1.036 291 V CB -0.441 31.306 31.823 -0.127 0.000 0.654 291 V HN 0.283 nan 8.190 nan 0.000 0.451 292 M N -0.882 118.430 119.600 -0.480 0.000 2.296 292 M HA -0.138 4.343 4.480 0.001 0.000 0.265 292 M C 2.148 178.178 176.300 -0.451 0.000 1.064 292 M CA 1.525 56.474 55.300 -0.585 0.000 1.109 292 M CB -0.444 31.859 32.600 -0.495 0.000 1.396 292 M HN 0.216 nan 8.290 nan 0.000 0.430 293 K N -0.242 119.875 120.400 -0.471 0.000 2.063 293 K HA -0.115 4.206 4.320 0.001 0.000 0.208 293 K C 1.983 178.432 176.600 -0.251 0.000 1.048 293 K CA 1.755 57.762 56.287 -0.467 0.000 0.928 293 K CB -0.337 31.728 32.500 -0.725 0.000 0.713 293 K HN 0.292 nan 8.250 nan 0.000 0.442 294 T N 1.381 115.779 114.554 -0.261 0.000 2.812 294 T HA 0.004 4.355 4.350 0.001 0.000 0.264 294 T C 0.889 175.483 174.700 -0.176 0.000 1.042 294 T CA 0.747 62.735 62.100 -0.187 0.000 1.140 294 T CB 0.060 68.806 68.868 -0.203 0.000 0.870 294 T HN 0.067 nan 8.240 nan 0.000 0.445 295 L N 2.607 123.647 121.223 -0.306 0.000 2.466 295 L HA 0.307 4.647 4.340 0.001 0.000 0.248 295 L C -0.072 176.708 176.870 -0.150 0.000 1.240 295 L CA -0.161 54.585 54.840 -0.157 0.000 1.180 295 L CB -0.245 41.554 42.059 -0.432 0.000 1.413 295 L HN 0.166 nan 8.230 nan 0.000 0.406 296 Q N 1.853 121.603 119.800 -0.082 0.000 2.314 296 Q HA 0.428 4.769 4.340 0.001 0.000 0.259 296 Q C -0.880 174.931 176.000 -0.315 0.000 0.951 296 Q CA -0.376 55.326 55.803 -0.168 0.000 0.909 296 Q CB 1.947 30.620 28.738 -0.108 0.000 1.236 296 Q HN 0.289 nan 8.270 nan 0.000 0.444 297 H N 1.034 119.827 119.070 -0.463 0.000 3.068 297 H HA 0.040 4.597 4.556 0.001 0.000 0.342 297 H C -0.341 174.793 175.328 -0.323 0.000 1.284 297 H CA -0.763 54.929 56.048 -0.594 0.000 1.181 297 H CB 1.652 30.756 29.762 -1.097 0.000 1.898 297 H HN 0.615 nan 8.280 nan 0.000 0.540 298 D N 1.064 121.683 120.400 0.365 0.000 2.203 298 D HA -0.135 4.506 4.640 0.001 0.000 0.199 298 D C 0.816 177.055 176.300 -0.101 0.000 0.997 298 D CA 1.429 55.478 54.000 0.082 0.000 0.863 298 D CB 0.488 41.349 40.800 0.102 0.000 0.928 298 D HN 0.206 nan 8.370 nan 0.000 0.458 299 K N -0.696 119.480 120.400 -0.374 0.000 2.372 299 K HA 0.192 4.513 4.320 0.001 0.000 0.200 299 K C -0.477 175.962 176.600 -0.268 0.000 1.022 299 K CA -0.218 55.856 56.287 -0.355 0.000 1.125 299 K CB 0.724 32.949 32.500 -0.458 0.000 0.855 299 K HN 0.152 nan 8.250 nan 0.000 0.524 300 L N 0.542 121.636 121.223 -0.216 0.000 2.334 300 L HA 0.300 4.641 4.340 0.001 0.000 0.276 300 L C -0.098 176.758 176.870 -0.023 0.000 1.014 300 L CA -0.887 53.926 54.840 -0.046 0.000 0.815 300 L CB 1.760 43.792 42.059 -0.044 0.000 1.268 300 L HN -0.269 nan 8.230 nan 0.000 0.428 301 V N 2.978 122.932 119.914 0.066 0.000 2.673 301 V HA 0.014 4.135 4.120 0.001 0.000 0.303 301 V C 0.533 176.621 176.094 -0.010 0.000 1.046 301 V CA -0.183 62.140 62.300 0.039 0.000 1.126 301 V CB 0.493 32.367 31.823 0.086 0.000 0.934 301 V HN 0.654 nan 8.190 nan 0.000 0.487 302 K N 4.973 125.349 120.400 -0.040 0.000 2.253 302 K HA 0.367 4.688 4.320 0.001 0.000 0.277 302 K C -0.618 175.880 176.600 -0.170 0.000 1.053 302 K CA -0.846 55.355 56.287 -0.143 0.000 0.892 302 K CB 0.986 33.364 32.500 -0.204 0.000 1.102 302 K HN 0.530 nan 8.250 nan 0.000 0.469 303 L N 5.747 126.872 121.223 -0.163 0.000 2.462 303 L HA 0.028 4.369 4.340 0.001 0.000 0.272 303 L C 0.637 177.452 176.870 -0.091 0.000 1.166 303 L CA 0.851 55.638 54.840 -0.087 0.000 0.880 303 L CB 0.327 42.294 42.059 -0.154 0.000 1.142 303 L HN 0.787 nan 8.230 nan 0.000 0.473 304 H N 4.433 123.573 119.070 0.118 0.000 2.481 304 H HA 0.531 5.087 4.556 0.001 0.000 0.291 304 H C 0.176 175.619 175.328 0.191 0.000 1.009 304 H CA 0.516 56.629 56.048 0.108 0.000 1.282 304 H CB 0.824 30.577 29.762 -0.016 0.000 1.457 304 H HN 0.677 nan 8.280 nan 0.000 0.525 305 A N 0.795 123.813 122.820 0.329 0.000 2.536 305 A HA 0.545 4.866 4.320 0.001 0.000 0.293 305 A C -1.265 176.464 177.584 0.242 0.000 1.119 305 A CA -0.085 52.127 52.037 0.292 0.000 0.654 305 A CB 1.202 20.280 19.000 0.131 0.000 1.291 305 A HN 0.071 nan 8.150 nan 0.000 0.439 306 V N -2.573 117.482 119.914 0.234 0.000 3.114 306 V HA 0.900 5.021 4.120 0.001 0.000 0.308 306 V C -1.215 174.996 176.094 0.195 0.000 1.168 306 V CA -0.794 61.631 62.300 0.209 0.000 1.015 306 V CB 1.472 33.394 31.823 0.164 0.000 1.050 306 V HN 1.127 nan 8.190 nan 0.000 0.433 307 V N 2.637 122.664 119.914 0.189 0.000 2.407 307 V HA 0.537 4.658 4.120 0.001 0.000 0.291 307 V C 0.944 177.066 176.094 0.046 0.000 1.018 307 V CA 0.490 62.841 62.300 0.085 0.000 0.842 307 V CB 1.615 33.431 31.823 -0.012 0.000 0.996 307 V HN 1.174 nan 8.190 nan 0.000 0.426 308 T N 0.527 115.105 114.554 0.040 0.000 3.129 308 T HA 0.339 4.689 4.350 0.001 0.000 0.267 308 T C 0.260 174.966 174.700 0.009 0.000 1.018 308 T CA -0.410 61.717 62.100 0.045 0.000 0.903 308 T CB -0.126 68.784 68.868 0.069 0.000 1.067 308 T HN 0.500 nan 8.240 nan 0.000 0.549 309 K N 1.940 122.322 120.400 -0.030 0.000 2.138 309 K HA 0.444 4.765 4.320 0.001 0.000 0.263 309 K C -0.069 176.466 176.600 -0.108 0.000 0.965 309 K CA -0.694 55.565 56.287 -0.047 0.000 0.868 309 K CB 1.631 34.109 32.500 -0.037 0.000 1.083 309 K HN 0.243 nan 8.250 nan 0.000 0.443 310 E N 3.125 123.271 120.200 -0.090 0.000 2.452 310 E HA 0.009 4.359 4.350 0.001 0.000 0.261 310 E C -1.929 174.584 176.600 -0.145 0.000 0.987 310 E CA -1.415 54.916 56.400 -0.115 0.000 0.926 310 E CB 0.330 29.986 29.700 -0.073 0.000 0.934 310 E HN 0.238 nan 8.360 nan 0.000 0.452 311 P HA 0.022 nan 4.420 nan 0.000 0.268 311 P C -0.730 176.358 177.300 -0.352 0.000 1.204 311 P CA 0.025 63.000 63.100 -0.209 0.000 0.768 311 P CB 0.298 31.915 31.700 -0.139 0.000 0.842 312 I N 4.135 124.574 120.570 -0.218 0.000 2.416 312 I HA 0.154 4.324 4.170 0.001 0.000 0.288 312 I C 0.019 176.197 176.117 0.103 0.000 1.051 312 I CA -0.267 60.949 61.300 -0.140 0.000 1.375 312 I CB -0.510 37.369 38.000 -0.202 0.000 1.407 312 I HN 0.295 nan 8.210 nan 0.000 0.516 313 Y N 6.047 126.432 120.300 0.142 0.000 2.468 313 Y HA 0.583 5.133 4.550 0.001 0.000 0.342 313 Y C 0.245 176.323 175.900 0.297 0.000 1.021 313 Y CA -1.662 56.574 58.100 0.226 0.000 1.079 313 Y CB 1.626 40.170 38.460 0.140 0.000 1.226 313 Y HN 0.316 nan 8.280 nan 0.000 0.460 314 I N 4.100 124.944 120.570 0.457 0.000 2.433 314 I HA 0.427 4.598 4.170 0.001 0.000 0.292 314 I C -0.980 175.252 176.117 0.192 0.000 1.001 314 I CA -0.674 60.770 61.300 0.240 0.000 1.119 314 I CB 1.634 39.675 38.000 0.068 0.000 1.289 314 I HN 0.337 nan 8.210 nan 0.000 0.438 315 I N 5.397 126.071 120.570 0.173 0.000 2.378 315 I HA 0.443 4.613 4.170 0.001 0.000 0.291 315 I C 0.379 176.610 176.117 0.191 0.000 0.992 315 I CA -0.003 61.390 61.300 0.156 0.000 1.154 315 I CB 1.973 40.055 38.000 0.136 0.000 1.315 315 I HN 0.636 nan 8.210 nan 0.000 0.448 316 T N 1.073 115.749 114.554 0.203 0.000 2.858 316 T HA 0.547 4.898 4.350 0.001 0.000 0.285 316 T C -0.362 174.555 174.700 0.362 0.000 1.052 316 T CA -1.050 61.242 62.100 0.321 0.000 1.009 316 T CB 1.233 70.204 68.868 0.171 0.000 1.241 316 T HN 0.617 nan 8.240 nan 0.000 0.542 317 E N 0.360 120.839 120.200 0.464 0.000 2.436 317 E HA 0.162 4.513 4.350 0.001 0.000 0.262 317 E C -0.997 175.723 176.600 0.199 0.000 1.063 317 E CA -0.732 55.861 56.400 0.323 0.000 0.944 317 E CB 0.220 30.117 29.700 0.328 0.000 0.950 317 E HN 0.517 nan 8.360 nan 0.000 0.444 318 F N 2.628 122.596 119.950 0.028 0.000 2.399 318 F HA 0.265 4.793 4.527 0.001 0.000 0.342 318 F C -0.307 175.495 175.800 0.004 0.000 1.106 318 F CA -0.707 57.301 58.000 0.014 0.000 1.196 318 F CB 0.997 39.999 39.000 0.004 0.000 1.163 318 F HN 0.350 nan 8.300 nan 0.000 0.547 319 M N 7.085 126.212 119.600 -0.789 0.000 1.999 319 M HA 0.286 4.767 4.480 0.001 0.000 0.299 319 M C 0.690 176.515 176.300 -0.791 0.000 0.900 319 M CA -0.420 54.541 55.300 -0.566 0.000 0.904 319 M CB 0.723 33.122 32.600 -0.335 0.000 1.477 319 M HN 0.841 nan 8.290 nan 0.000 0.403 320 A N 2.861 125.299 122.820 -0.636 0.000 1.940 320 A HA -0.122 4.199 4.320 0.001 0.000 0.219 320 A C 1.806 179.212 177.584 -0.296 0.000 1.176 320 A CA 1.683 53.438 52.037 -0.469 0.000 0.631 320 A CB -0.092 18.921 19.000 0.020 0.000 0.814 320 A HN 0.724 nan 8.150 nan 0.000 0.446 321 K N -0.968 119.249 120.400 -0.305 0.000 2.458 321 K HA 0.341 4.662 4.320 0.001 0.000 0.194 321 K C 1.033 177.513 176.600 -0.201 0.000 1.024 321 K CA 0.443 56.578 56.287 -0.252 0.000 1.108 321 K CB -0.032 32.159 32.500 -0.515 0.000 0.846 321 K HN 0.674 nan 8.250 nan 0.000 0.518 322 G N 0.895 109.550 108.800 -0.242 0.000 2.553 322 G HA2 -0.316 3.644 3.960 0.001 0.000 0.242 322 G HA3 -0.316 3.644 3.960 0.001 0.000 0.242 322 G C -0.217 174.597 174.900 -0.143 0.000 1.277 322 G CA -0.233 44.768 45.100 -0.165 0.000 0.910 322 G HN 0.346 nan 8.290 nan 0.000 0.576 323 S N -0.524 115.130 115.700 -0.077 0.000 2.576 323 S HA 0.414 4.884 4.470 0.001 0.000 0.276 323 S C 1.587 176.174 174.600 -0.021 0.000 1.339 323 S CA 0.475 58.639 58.200 -0.061 0.000 1.039 323 S CB 1.440 64.617 63.200 -0.039 0.000 0.902 323 S HN 1.935 nan 8.310 nan 0.000 0.516 324 L N 3.356 124.554 121.223 -0.042 0.000 2.083 324 L HA 0.056 4.397 4.340 0.001 0.000 0.209 324 L C 2.066 178.975 176.870 0.065 0.000 1.083 324 L CA 1.703 56.539 54.840 -0.007 0.000 0.752 324 L CB -1.046 40.977 42.059 -0.060 0.000 0.899 324 L HN 0.860 nan 8.230 nan 0.000 0.433 325 L N -0.450 120.796 121.223 0.039 0.000 2.017 325 L HA -0.184 4.157 4.340 0.001 0.000 0.208 325 L C 1.983 178.889 176.870 0.060 0.000 1.073 325 L CA 1.985 56.858 54.840 0.054 0.000 0.745 325 L CB -1.037 41.046 42.059 0.041 0.000 0.894 325 L HN 0.296 nan 8.230 nan 0.000 0.432 326 D N -1.073 119.360 120.400 0.056 0.000 2.219 326 D HA -0.195 4.446 4.640 0.001 0.000 0.205 326 D C 1.962 178.313 176.300 0.086 0.000 0.970 326 D CA 1.177 55.210 54.000 0.056 0.000 0.851 326 D CB -0.246 40.579 40.800 0.042 0.000 0.943 326 D HN 0.406 nan 8.370 nan 0.000 0.488 327 F N 1.563 121.491 119.950 -0.037 0.000 2.084 327 F HA -0.076 4.452 4.527 0.001 0.000 0.296 327 F C 2.039 177.846 175.800 0.012 0.000 1.111 327 F CA 1.073 59.050 58.000 -0.039 0.000 1.224 327 F CB -0.580 38.357 39.000 -0.105 0.000 0.991 327 F HN -0.153 nan 8.300 nan 0.000 0.471 328 L N 0.285 121.433 121.223 -0.125 0.000 2.127 328 L HA -0.226 4.115 4.340 0.001 0.000 0.211 328 L C 2.223 179.071 176.870 -0.035 0.000 1.089 328 L CA 1.452 56.221 54.840 -0.118 0.000 0.757 328 L CB -0.678 41.407 42.059 0.042 0.000 0.899 328 L HN 0.128 nan 8.230 nan 0.000 0.434 329 K N -0.295 120.093 120.400 -0.020 0.000 2.459 329 K HA 0.031 4.352 4.320 0.001 0.000 0.193 329 K C 1.127 177.701 176.600 -0.044 0.000 1.030 329 K CA 0.211 56.494 56.287 -0.007 0.000 1.026 329 K CB 0.201 32.712 32.500 0.019 0.000 0.809 329 K HN 0.367 nan 8.250 nan 0.000 0.504 330 S N 0.327 115.976 115.700 -0.085 0.000 2.681 330 S HA 0.083 4.554 4.470 0.001 0.000 0.270 330 S C 0.492 175.020 174.600 -0.121 0.000 1.209 330 S CA -0.594 57.558 58.200 -0.080 0.000 0.988 330 S CB 1.231 64.402 63.200 -0.048 0.000 1.006 330 S HN -0.024 nan 8.310 nan 0.000 0.558 331 D N 0.376 120.730 120.400 -0.077 0.000 2.117 331 D HA -0.056 4.585 4.640 0.001 0.000 0.198 331 D C 1.737 177.986 176.300 -0.086 0.000 0.982 331 D CA 1.375 55.334 54.000 -0.068 0.000 0.828 331 D CB -0.132 40.650 40.800 -0.030 0.000 0.967 331 D HN 0.763 nan 8.370 nan 0.000 0.464 332 E N 0.195 120.345 120.200 -0.083 0.000 2.072 332 E HA -0.092 4.259 4.350 0.001 0.000 0.190 332 E C 2.285 178.729 176.600 -0.260 0.000 0.982 332 E CA 0.957 57.322 56.400 -0.058 0.000 0.803 332 E CB -0.190 29.577 29.700 0.112 0.000 0.755 332 E HN 0.316 nan 8.360 nan 0.000 0.453 333 G N 0.604 108.962 108.800 -0.736 0.000 2.422 333 G HA2 -0.300 3.660 3.960 0.001 0.000 0.218 333 G HA3 -0.300 3.660 3.960 0.001 0.000 0.218 333 G C 1.657 176.423 174.900 -0.223 0.000 1.146 333 G CA 1.172 45.641 45.100 -1.051 0.000 0.769 333 G HN 0.411 nan 8.290 nan 0.000 0.547 334 S N -0.036 115.569 115.700 -0.159 0.000 2.474 334 S HA 0.053 4.524 4.470 0.001 0.000 0.235 334 S C 1.818 176.345 174.600 -0.121 0.000 0.997 334 S CA 1.084 59.194 58.200 -0.149 0.000 0.949 334 S CB -0.103 62.975 63.200 -0.203 0.000 0.766 334 S HN 0.384 nan 8.310 nan 0.000 0.517 335 K N 0.795 121.173 120.400 -0.037 0.000 2.410 335 K HA 0.223 4.544 4.320 0.001 0.000 0.200 335 K C -0.178 176.476 176.600 0.089 0.000 1.023 335 K CA -0.090 56.201 56.287 0.008 0.000 1.149 335 K CB 0.276 32.779 32.500 0.004 0.000 0.859 335 K HN 0.374 nan 8.250 nan 0.000 0.514 336 Q N 1.998 121.908 119.800 0.184 0.000 2.314 336 Q HA 0.191 4.531 4.340 0.001 0.000 0.257 336 Q C -2.258 173.850 176.000 0.181 0.000 0.975 336 Q CA -1.927 53.998 55.803 0.204 0.000 0.933 336 Q CB 0.854 29.776 28.738 0.306 0.000 1.195 336 Q HN 0.136 nan 8.270 nan 0.000 0.426 337 P HA 0.033 nan 4.420 nan 0.000 0.274 337 P C 0.837 178.132 177.300 -0.009 0.000 1.256 337 P CA -0.595 62.539 63.100 0.058 0.000 0.795 337 P CB 1.070 32.785 31.700 0.024 0.000 1.038 338 L N 2.014 123.233 121.223 -0.006 0.000 2.021 338 L HA -0.136 4.205 4.340 0.001 0.000 0.215 338 L C -0.761 176.024 176.870 -0.142 0.000 1.074 338 L CA 2.704 57.502 54.840 -0.071 0.000 0.760 338 L CB -2.693 39.348 42.059 -0.031 0.000 0.889 338 L HN 0.381 nan 8.230 nan 0.000 0.433 339 P HA -0.163 nan 4.420 nan 0.000 0.216 339 P C 1.420 178.581 177.300 -0.230 0.000 1.150 339 P CA 1.306 64.330 63.100 -0.126 0.000 0.837 339 P CB -0.017 31.646 31.700 -0.061 0.000 0.786 340 K N -0.477 119.750 120.400 -0.288 0.000 2.097 340 K HA 0.005 4.326 4.320 0.001 0.000 0.205 340 K C 2.120 178.151 176.600 -0.948 0.000 1.050 340 K CA 0.967 56.911 56.287 -0.572 0.000 0.938 340 K CB -1.145 31.076 32.500 -0.464 0.000 0.718 340 K HN 0.256 nan 8.250 nan 0.000 0.442 341 L N 0.288 121.178 121.223 -0.555 0.000 2.042 341 L HA -0.155 4.186 4.340 0.001 0.000 0.210 341 L C 2.373 179.062 176.870 -0.303 0.000 1.076 341 L CA 1.179 55.791 54.840 -0.380 0.000 0.749 341 L CB -0.452 41.450 42.059 -0.262 0.000 0.893 341 L HN 0.056 nan 8.230 nan 0.000 0.432 342 I N -0.465 119.910 120.570 -0.325 0.000 2.546 342 I HA -0.222 3.948 4.170 0.001 0.000 0.255 342 I C 1.988 177.990 176.117 -0.192 0.000 1.163 342 I CA 0.766 61.891 61.300 -0.292 0.000 1.457 342 I CB -0.233 37.490 38.000 -0.462 0.000 1.092 342 I HN 0.196 nan 8.210 nan 0.000 0.434 343 D N 0.686 120.932 120.400 -0.257 0.000 2.084 343 D HA -0.180 4.461 4.640 0.001 0.000 0.194 343 D C 2.073 178.360 176.300 -0.022 0.000 0.990 343 D CA 1.566 55.460 54.000 -0.177 0.000 0.826 343 D CB -0.239 40.384 40.800 -0.294 0.000 0.971 343 D HN 0.143 nan 8.370 nan 0.000 0.453 344 F N 1.307 121.246 119.950 -0.017 0.000 2.126 344 F HA -0.128 4.399 4.527 0.001 0.000 0.299 344 F C 2.739 178.549 175.800 0.018 0.000 1.096 344 F CA 0.636 58.632 58.000 -0.006 0.000 1.255 344 F CB -1.238 37.758 39.000 -0.007 0.000 0.997 344 F HN -0.109 nan 8.300 nan 0.000 0.479 345 S N -0.004 115.804 115.700 0.180 0.000 2.368 345 S HA -0.116 4.355 4.470 0.001 0.000 0.225 345 S C 2.369 177.126 174.600 0.262 0.000 1.030 345 S CA 1.011 59.319 58.200 0.179 0.000 0.999 345 S CB -0.683 62.546 63.200 0.049 0.000 0.844 345 S HN 0.364 nan 8.310 nan 0.000 0.459 346 A N 1.272 124.175 122.820 0.139 0.000 1.930 346 A HA -0.127 4.194 4.320 0.001 0.000 0.217 346 A C 2.099 179.737 177.584 0.089 0.000 1.175 346 A CA 1.228 53.327 52.037 0.104 0.000 0.627 346 A CB -0.532 18.496 19.000 0.047 0.000 0.815 346 A HN 0.521 nan 8.150 nan 0.000 0.443 347 Q N -0.320 119.538 119.800 0.096 0.000 2.046 347 Q HA -0.083 4.258 4.340 0.001 0.000 0.200 347 Q C 1.985 178.004 176.000 0.031 0.000 0.975 347 Q CA 1.652 57.487 55.803 0.054 0.000 0.836 347 Q CB -0.361 28.422 28.738 0.074 0.000 0.896 347 Q HN 0.729 nan 8.270 nan 0.000 0.428 348 I N 0.826 121.460 120.570 0.106 0.000 2.163 348 I HA -0.305 3.865 4.170 0.001 0.000 0.243 348 I C 2.443 178.583 176.117 0.039 0.000 1.085 348 I CA 1.034 62.406 61.300 0.120 0.000 1.347 348 I CB -0.500 37.670 38.000 0.283 0.000 1.044 348 I HN 0.182 nan 8.210 nan 0.000 0.408 349 A N 0.297 123.153 122.820 0.060 0.000 1.940 349 A HA -0.300 4.021 4.320 0.001 0.000 0.219 349 A C 2.327 179.831 177.584 -0.133 0.000 1.176 349 A CA 2.198 54.120 52.037 -0.192 0.000 0.631 349 A CB -0.704 18.236 19.000 -0.099 0.000 0.814 349 A HN 0.551 nan 8.150 nan 0.000 0.446 350 E N -0.656 119.510 120.200 -0.057 0.000 2.072 350 E HA -0.092 4.259 4.350 0.001 0.000 0.191 350 E C 2.085 178.639 176.600 -0.077 0.000 0.985 350 E CA 1.022 57.406 56.400 -0.026 0.000 0.801 350 E CB -0.471 29.225 29.700 -0.007 0.000 0.750 350 E HN 0.494 nan 8.360 nan 0.000 0.452 351 G N 0.832 109.512 108.800 -0.200 0.000 2.442 351 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 351 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 351 G C 1.501 176.318 174.900 -0.138 0.000 1.141 351 G CA 0.833 45.782 45.100 -0.252 0.000 0.763 351 G HN 0.191 nan 8.290 nan 0.000 0.554 352 M N 0.953 120.354 119.600 -0.331 0.000 2.319 352 M HA 0.189 4.670 4.480 0.001 0.000 0.265 352 M C 2.932 178.946 176.300 -0.477 0.000 1.068 352 M CA 0.843 55.751 55.300 -0.654 0.000 1.118 352 M CB -0.954 30.677 32.600 -1.615 0.000 1.395 352 M HN 0.315 nan 8.290 nan 0.000 0.435 353 A N -0.268 122.435 122.820 -0.194 0.000 1.933 353 A HA -0.193 4.128 4.320 0.001 0.000 0.218 353 A C 2.086 179.733 177.584 0.104 0.000 1.175 353 A CA 1.276 53.345 52.037 0.054 0.000 0.628 353 A CB -0.973 18.093 19.000 0.110 0.000 0.814 353 A HN 0.430 nan 8.150 nan 0.000 0.444 354 F N 0.635 120.594 119.950 0.016 0.000 2.113 354 F HA -0.101 4.427 4.527 0.001 0.000 0.297 354 F C 1.925 177.742 175.800 0.028 0.000 1.103 354 F CA 1.557 59.605 58.000 0.080 0.000 1.248 354 F CB -0.246 38.936 39.000 0.303 0.000 0.999 354 F HN 0.167 nan 8.300 nan 0.000 0.475 355 I N 0.444 120.979 120.570 -0.058 0.000 2.208 355 I HA -0.310 3.861 4.170 0.001 0.000 0.245 355 I C 2.483 178.550 176.117 -0.083 0.000 1.097 355 I CA 1.847 63.066 61.300 -0.134 0.000 1.363 355 I CB -0.665 37.316 38.000 -0.031 0.000 1.051 355 I HN 0.313 nan 8.210 nan 0.000 0.413 356 E N 0.936 121.120 120.200 -0.026 0.000 2.021 356 E HA -0.336 4.015 4.350 0.001 0.000 0.200 356 E C 2.275 178.878 176.600 0.005 0.000 1.015 356 E CA 1.705 58.144 56.400 0.066 0.000 0.824 356 E CB -0.235 29.568 29.700 0.172 0.000 0.762 356 E HN 0.372 nan 8.360 nan 0.000 0.454 357 Q N 0.047 119.820 119.800 -0.045 0.000 2.181 357 Q HA -0.178 4.163 4.340 0.001 0.000 0.205 357 Q C 1.678 177.594 176.000 -0.141 0.000 0.980 357 Q CA 1.111 56.871 55.803 -0.072 0.000 0.862 357 Q CB 0.051 28.757 28.738 -0.054 0.000 0.905 357 Q HN 0.124 nan 8.270 nan 0.000 0.429 358 R N 0.910 121.249 120.500 -0.270 0.000 2.320 358 R HA 0.058 4.398 4.340 0.001 0.000 0.211 358 R C -0.013 176.302 176.300 0.026 0.000 0.931 358 R CA 0.037 56.004 56.100 -0.221 0.000 1.071 358 R CB -0.330 29.675 30.300 -0.492 0.000 1.025 358 R HN 0.349 nan 8.270 nan 0.000 0.495 359 N N -0.273 118.439 118.700 0.019 0.000 2.780 359 N HA -0.243 4.498 4.740 0.001 0.000 0.248 359 N C -1.033 174.474 175.510 -0.005 0.000 1.102 359 N CA 0.910 53.971 53.050 0.018 0.000 0.697 359 N CB -1.599 36.877 38.487 -0.018 0.000 1.028 359 N HN 0.241 nan 8.380 nan 0.000 0.554 360 Y N -0.047 120.219 120.300 -0.058 0.000 2.598 360 Y HA 0.749 5.299 4.550 0.001 0.000 0.340 360 Y C 0.987 176.892 175.900 0.008 0.000 1.038 360 Y CA -0.974 57.106 58.100 -0.034 0.000 1.100 360 Y CB 1.370 39.796 38.460 -0.057 0.000 1.281 360 Y HN 0.099 nan 8.280 nan 0.000 0.488 361 I N -2.395 118.278 120.570 0.171 0.000 2.892 361 I HA 0.466 4.637 4.170 0.001 0.000 0.306 361 I C 0.015 176.254 176.117 0.202 0.000 1.078 361 I CA -0.680 60.717 61.300 0.161 0.000 1.032 361 I CB 2.602 40.660 38.000 0.097 0.000 1.229 361 I HN 0.774 nan 8.210 nan 0.000 0.435 362 H N 2.614 121.728 119.070 0.074 0.000 2.393 362 H HA 0.305 4.862 4.556 0.001 0.000 0.307 362 H C 0.560 175.873 175.328 -0.025 0.000 1.038 362 H CA 0.374 56.444 56.048 0.037 0.000 1.351 362 H CB 0.527 30.299 29.762 0.016 0.000 1.464 362 H HN 0.745 nan 8.280 nan 0.000 0.575 363 R N -0.410 120.079 120.500 -0.019 0.000 3.840 363 R HA -0.159 4.182 4.340 0.001 0.000 0.464 363 R C -0.715 175.476 176.300 -0.182 0.000 0.986 363 R CA 1.158 57.188 56.100 -0.117 0.000 1.305 363 R CB -1.505 28.574 30.300 -0.369 0.000 1.950 363 R HN 0.370 nan 8.270 nan 0.000 0.526 364 D N 0.345 120.447 120.400 -0.498 0.000 2.940 364 D HA 0.166 4.807 4.640 0.001 0.000 0.366 364 D C -1.083 174.933 176.300 -0.474 0.000 1.446 364 D CA -0.376 53.358 54.000 -0.444 0.000 0.780 364 D CB 0.363 40.895 40.800 -0.446 0.000 1.206 364 D HN 0.010 nan 8.370 nan 0.000 0.454 365 L N 2.407 123.520 121.223 -0.183 0.000 2.360 365 L HA 0.502 4.843 4.340 0.001 0.000 0.276 365 L C 0.034 176.970 176.870 0.110 0.000 1.121 365 L CA 0.561 55.465 54.840 0.106 0.000 0.845 365 L CB -0.038 42.214 42.059 0.321 0.000 1.143 365 L HN 0.299 nan 8.230 nan 0.000 0.452 366 R N 3.483 124.016 120.500 0.055 0.000 3.033 366 R HA 0.463 4.804 4.340 0.001 0.000 0.284 366 R C -0.327 175.977 176.300 0.007 0.000 0.997 366 R CA -0.296 55.812 56.100 0.014 0.000 0.851 366 R CB 0.033 30.051 30.300 -0.470 0.000 1.297 366 R HN 0.390 nan 8.270 nan 0.000 0.518 367 A N 1.020 123.878 122.820 0.065 0.000 1.972 367 A HA -0.012 4.309 4.320 0.001 0.000 0.219 367 A C 2.196 179.772 177.584 -0.013 0.000 1.169 367 A CA 2.035 54.096 52.037 0.040 0.000 0.635 367 A CB -0.804 18.246 19.000 0.084 0.000 0.810 367 A HN 0.882 nan 8.150 nan 0.000 0.446 368 A N 0.049 122.837 122.820 -0.054 0.000 1.978 368 A HA -0.170 4.151 4.320 0.001 0.000 0.220 368 A C 1.473 179.007 177.584 -0.083 0.000 1.170 368 A CA 1.763 53.753 52.037 -0.078 0.000 0.636 368 A CB -0.411 18.506 19.000 -0.138 0.000 0.810 368 A HN 0.500 nan 8.150 nan 0.000 0.448 369 N N -0.430 118.215 118.700 -0.091 0.000 2.279 369 N HA 0.229 4.970 4.740 0.001 0.000 0.226 369 N C -0.662 174.800 175.510 -0.080 0.000 1.126 369 N CA 0.101 53.097 53.050 -0.088 0.000 0.846 369 N CB 0.535 38.965 38.487 -0.095 0.000 1.050 369 N HN 0.264 nan 8.380 nan 0.000 0.502 370 I N 1.086 121.614 120.570 -0.071 0.000 2.530 370 I HA 0.404 4.574 4.170 0.001 0.000 0.297 370 I C 0.131 176.184 176.117 -0.106 0.000 1.011 370 I CA -0.650 60.601 61.300 -0.081 0.000 1.107 370 I CB 1.764 39.729 38.000 -0.057 0.000 1.285 370 I HN -0.211 nan 8.210 nan 0.000 0.436 371 L N 5.118 126.264 121.223 -0.128 0.000 2.319 371 L HA 0.720 5.060 4.340 0.001 0.000 0.267 371 L C -0.710 176.027 176.870 -0.221 0.000 1.011 371 L CA -1.006 53.736 54.840 -0.164 0.000 0.818 371 L CB 2.425 44.396 42.059 -0.147 0.000 1.316 371 L HN 0.189 nan 8.230 nan 0.000 0.432 372 V N 0.323 120.058 119.914 -0.298 0.000 2.531 372 V HA 0.409 4.530 4.120 0.001 0.000 0.301 372 V C 0.065 175.935 176.094 -0.373 0.000 1.034 372 V CA -0.639 61.416 62.300 -0.408 0.000 0.865 372 V CB 1.744 33.154 31.823 -0.688 0.000 0.995 372 V HN 0.910 nan 8.190 nan 0.000 0.424 373 S N 3.852 119.379 115.700 -0.288 0.000 2.686 373 S HA 0.634 5.104 4.470 0.001 0.000 0.270 373 S C 1.411 175.893 174.600 -0.198 0.000 1.194 373 S CA 0.134 58.207 58.200 -0.212 0.000 0.990 373 S CB 1.609 64.738 63.200 -0.119 0.000 1.029 373 S HN 1.171 nan 8.310 nan 0.000 0.560 374 A N 0.859 123.615 122.820 -0.107 0.000 2.019 374 A HA 0.034 4.355 4.320 0.001 0.000 0.219 374 A C 2.012 179.576 177.584 -0.034 0.000 1.164 374 A CA 1.511 53.517 52.037 -0.052 0.000 0.644 374 A CB -1.187 17.828 19.000 0.025 0.000 0.805 374 A HN 1.303 nan 8.150 nan 0.000 0.449 375 S N -1.064 114.619 115.700 -0.028 0.000 2.582 375 S HA 0.477 4.948 4.470 0.001 0.000 0.234 375 S C 0.455 175.060 174.600 0.007 0.000 0.961 375 S CA 0.152 58.353 58.200 0.002 0.000 0.953 375 S CB -0.583 62.626 63.200 0.015 0.000 0.800 375 S HN 0.707 nan 8.310 nan 0.000 0.471 376 L N -0.425 120.766 121.223 -0.053 0.000 3.730 376 L HA -0.124 4.217 4.340 0.001 0.000 0.410 376 L C -0.717 176.175 176.870 0.036 0.000 1.234 376 L CA -0.332 54.492 54.840 -0.027 0.000 0.911 376 L CB -2.321 39.854 42.059 0.194 0.000 1.942 376 L HN 0.318 nan 8.230 nan 0.000 0.860 377 V N -0.176 119.710 119.914 -0.047 0.000 2.383 377 V HA 0.259 4.380 4.120 0.001 0.000 0.275 377 V C 0.834 176.862 176.094 -0.110 0.000 1.036 377 V CA -0.453 61.831 62.300 -0.027 0.000 0.889 377 V CB 1.536 33.345 31.823 -0.023 0.000 0.985 377 V HN 0.355 nan 8.190 nan 0.000 0.459 378 C N 5.988 125.238 119.300 -0.083 0.000 2.452 378 C HA 0.549 5.010 4.460 0.001 0.000 0.379 378 C C 0.474 175.408 174.990 -0.092 0.000 1.275 378 C CA -0.756 58.184 59.018 -0.129 0.000 2.056 378 C CB -0.418 27.269 27.740 -0.089 0.000 2.506 378 C HN 0.866 nan 8.230 nan 0.000 0.560 379 K N 2.813 123.149 120.400 -0.107 0.000 2.469 379 K HA 0.578 4.898 4.320 0.001 0.000 0.254 379 K C -1.208 175.340 176.600 -0.087 0.000 0.939 379 K CA -0.503 55.728 56.287 -0.092 0.000 0.812 379 K CB 1.930 34.382 32.500 -0.080 0.000 1.301 379 K HN 0.517 nan 8.250 nan 0.000 0.433 380 I N 2.216 122.735 120.570 -0.086 0.000 2.441 380 I HA 0.241 4.412 4.170 0.001 0.000 0.287 380 I C 0.290 176.292 176.117 -0.191 0.000 1.049 380 I CA 0.124 61.329 61.300 -0.158 0.000 1.381 380 I CB 1.196 39.063 38.000 -0.220 0.000 1.409 380 I HN 0.733 nan 8.210 nan 0.000 0.523 381 A N 4.049 126.664 122.820 -0.341 0.000 2.548 381 A HA 0.504 4.825 4.320 0.001 0.000 0.262 381 A C -0.433 176.755 177.584 -0.659 0.000 1.271 381 A CA -0.474 51.340 52.037 -0.370 0.000 0.839 381 A CB 0.707 19.629 19.000 -0.130 0.000 1.381 381 A HN 0.714 nan 8.150 nan 0.000 0.468 382 D N -1.252 118.936 120.400 -0.354 0.000 3.617 382 D HA -0.144 4.496 4.640 0.001 0.000 0.226 382 D C -0.812 175.329 176.300 -0.266 0.000 1.125 382 D CA 0.737 54.610 54.000 -0.212 0.000 1.083 382 D CB -0.787 39.935 40.800 -0.130 0.000 0.833 382 D HN 0.418 nan 8.370 nan 0.000 0.399 383 F N 0.264 120.242 119.950 0.046 0.000 2.730 383 F HA 0.301 4.828 4.527 0.001 0.000 0.295 383 F C 2.188 177.986 175.800 -0.004 0.000 1.143 383 F CA 0.007 58.039 58.000 0.054 0.000 1.367 383 F CB 0.601 39.569 39.000 -0.052 0.000 0.970 383 F HN 0.331 nan 8.300 nan 0.000 0.514 384 G N 0.381 109.214 108.800 0.056 0.000 2.432 384 G HA2 -0.153 3.808 3.960 0.001 0.000 0.219 384 G HA3 -0.153 3.808 3.960 0.001 0.000 0.219 384 G C 1.411 176.297 174.900 -0.024 0.000 1.135 384 G CA 0.610 45.698 45.100 -0.019 0.000 0.767 384 G HN 0.409 nan 8.290 nan 0.000 0.550 385 L N 0.517 121.721 121.223 -0.031 0.000 2.640 385 L HA 0.390 4.730 4.340 0.001 0.000 0.230 385 L C 1.435 178.255 176.870 -0.082 0.000 1.123 385 L CA -0.446 54.348 54.840 -0.076 0.000 0.900 385 L CB 0.138 42.134 42.059 -0.105 0.000 1.146 385 L HN 0.178 nan 8.230 nan 0.000 0.484 386 A N 1.263 124.123 122.820 0.067 0.000 2.440 386 A HA 0.551 4.871 4.320 0.001 0.000 0.251 386 A C 0.030 177.663 177.584 0.082 0.000 1.089 386 A CA 0.038 52.167 52.037 0.153 0.000 0.779 386 A CB 0.271 19.494 19.000 0.372 0.000 1.022 386 A HN 0.195 nan 8.150 nan 0.000 0.492 387 R N 1.243 121.738 120.500 -0.008 0.000 2.698 387 R HA 0.435 4.775 4.340 0.001 0.000 0.275 387 R C -1.152 174.905 176.300 -0.406 0.000 1.001 387 R CA -0.810 55.174 56.100 -0.195 0.000 0.896 387 R CB 1.553 31.556 30.300 -0.494 0.000 1.218 387 R HN 0.500 nan 8.270 nan 0.000 0.462 388 V N 2.992 122.514 119.914 -0.654 0.000 2.655 388 V HA 0.132 4.253 4.120 0.001 0.000 0.300 388 V C 0.968 176.890 176.094 -0.287 0.000 1.044 388 V CA -0.111 61.716 62.300 -0.788 0.000 1.095 388 V CB 0.401 31.879 31.823 -0.575 0.000 0.952 388 V HN 0.453 nan 8.190 nan 0.000 0.485 389 I N 4.324 124.772 120.570 -0.204 0.000 2.304 389 I HA 0.320 4.490 4.170 0.001 0.000 0.291 389 I C 0.338 176.437 176.117 -0.030 0.000 1.018 389 I CA -0.137 61.142 61.300 -0.035 0.000 1.260 389 I CB 1.242 39.246 38.000 0.007 0.000 1.390 389 I HN 0.717 nan 8.210 nan 0.000 0.475 390 E N 6.354 126.557 120.200 0.005 0.000 2.156 390 E HA 0.189 4.540 4.350 0.001 0.000 0.279 390 E C -0.493 176.113 176.600 0.011 0.000 0.965 390 E CA -0.483 55.916 56.400 -0.002 0.000 0.789 390 E CB 1.203 30.900 29.700 -0.006 0.000 1.098 390 E HN 0.431 nan 8.360 nan 0.000 0.397 391 D N 2.656 123.060 120.400 0.006 0.000 2.723 391 D HA -0.234 4.407 4.640 0.001 0.000 0.236 391 D C -0.180 176.133 176.300 0.021 0.000 1.138 391 D CA 0.951 54.957 54.000 0.009 0.000 0.676 391 D CB -1.624 39.178 40.800 0.003 0.000 1.069 391 D HN 0.868 nan 8.370 nan 0.000 0.430 392 N N -0.802 117.916 118.700 0.030 0.000 2.732 392 N HA -0.289 4.451 4.740 0.001 0.000 0.250 392 N C -0.049 175.499 175.510 0.064 0.000 1.097 392 N CA 1.579 54.656 53.050 0.045 0.000 0.812 392 N CB -0.292 38.215 38.487 0.035 0.000 1.148 392 N HN 0.698 nan 8.380 nan 0.000 0.572 393 E N -0.153 120.090 120.200 0.071 0.000 2.291 393 E HA 0.264 4.615 4.350 0.001 0.000 0.276 393 E C -1.697 174.985 176.600 0.137 0.000 0.896 393 E CA -0.705 55.757 56.400 0.103 0.000 0.774 393 E CB 1.057 30.796 29.700 0.065 0.000 1.227 393 E HN 0.205 nan 8.360 nan 0.000 0.413 394 Y N 2.775 123.122 120.300 0.079 0.000 2.313 394 Y HA 0.365 4.916 4.550 0.001 0.000 0.332 394 Y C -0.695 175.292 175.900 0.145 0.000 1.071 394 Y CA -0.055 58.098 58.100 0.087 0.000 1.169 394 Y CB 1.578 40.083 38.460 0.075 0.000 1.192 394 Y HN 0.383 nan 8.280 nan 0.000 0.487 395 T N 6.434 120.831 114.554 -0.261 0.000 2.801 395 T HA 0.592 4.942 4.350 0.001 0.000 0.306 395 T C -0.145 174.466 174.700 -0.148 0.000 1.020 395 T CA -0.608 61.437 62.100 -0.091 0.000 0.948 395 T CB 0.432 69.245 68.868 -0.091 0.000 0.962 395 T HN 0.819 nan 8.240 nan 0.000 0.465 396 A N 4.236 127.197 122.820 0.234 0.000 2.445 396 A HA 0.461 4.781 4.320 0.001 0.000 0.242 396 A C 0.951 178.651 177.584 0.194 0.000 1.075 396 A CA -0.712 51.520 52.037 0.326 0.000 0.777 396 A CB 0.215 19.607 19.000 0.653 0.000 1.013 396 A HN 0.925 nan 8.150 nan 0.000 0.493 397 R N 1.779 122.370 120.500 0.151 0.000 2.784 397 R HA 0.089 4.430 4.340 0.001 0.000 0.266 397 R C -0.235 176.144 176.300 0.131 0.000 1.044 397 R CA -0.245 55.917 56.100 0.103 0.000 1.151 397 R CB 0.476 30.820 30.300 0.074 0.000 1.037 397 R HN 0.694 nan 8.270 nan 0.000 0.478 398 E N 1.737 121.993 120.200 0.093 0.000 2.204 398 E HA -0.108 4.242 4.350 0.001 0.000 0.195 398 E C 1.774 178.421 176.600 0.078 0.000 0.990 398 E CA 1.771 58.226 56.400 0.092 0.000 0.821 398 E CB -0.256 29.485 29.700 0.068 0.000 0.750 398 E HN 0.931 nan 8.360 nan 0.000 0.477 399 G N 0.677 109.511 108.800 0.057 0.000 2.813 399 G HA2 0.136 4.096 3.960 0.001 0.000 0.209 399 G HA3 0.136 4.096 3.960 0.001 0.000 0.209 399 G C 0.661 175.564 174.900 0.005 0.000 1.150 399 G CA 0.341 45.459 45.100 0.029 0.000 0.785 399 G HN 0.272 nan 8.290 nan 0.000 0.535 400 A N 0.645 123.483 122.820 0.030 0.000 2.520 400 A HA 0.482 4.803 4.320 0.001 0.000 0.245 400 A C 0.357 177.864 177.584 -0.128 0.000 1.072 400 A CA 0.328 52.317 52.037 -0.079 0.000 0.761 400 A CB 0.305 19.371 19.000 0.110 0.000 1.004 400 A HN 0.241 nan 8.150 nan 0.000 0.499 401 K N 1.313 121.499 120.400 -0.358 0.000 2.316 401 K HA 0.667 4.987 4.320 0.001 0.000 0.251 401 K C -1.643 174.642 176.600 -0.524 0.000 0.934 401 K CA -0.178 55.965 56.287 -0.241 0.000 0.802 401 K CB 1.821 34.254 32.500 -0.111 0.000 1.171 401 K HN 0.612 nan 8.250 nan 0.000 0.426 402 F N 1.592 121.597 119.950 0.092 0.000 2.588 402 F HA 0.295 4.823 4.527 0.001 0.000 0.310 402 F C -1.938 173.931 175.800 0.116 0.000 1.082 402 F CA -2.219 55.850 58.000 0.116 0.000 0.929 402 F CB 1.571 40.691 39.000 0.201 0.000 1.254 402 F HN 0.322 nan 8.300 nan 0.000 0.455 403 P HA 0.136 nan 4.420 nan 0.000 0.259 403 P C 0.876 178.407 177.300 0.385 0.000 1.211 403 P CA 0.509 63.795 63.100 0.311 0.000 0.810 403 P CB 0.398 32.251 31.700 0.255 0.000 0.815 404 I N 2.728 123.457 120.570 0.265 0.000 2.208 404 I HA -0.278 3.892 4.170 0.001 0.000 0.245 404 I C 2.156 178.350 176.117 0.129 0.000 1.097 404 I CA 1.653 63.041 61.300 0.147 0.000 1.363 404 I CB -0.297 37.731 38.000 0.047 0.000 1.051 404 I HN 0.318 nan 8.210 nan 0.000 0.413 405 K N -0.491 120.009 120.400 0.167 0.000 2.362 405 K HA -0.134 4.186 4.320 0.001 0.000 0.200 405 K C 1.556 178.161 176.600 0.008 0.000 1.046 405 K CA 0.946 57.224 56.287 -0.016 0.000 0.952 405 K CB 0.011 32.384 32.500 -0.212 0.000 0.753 405 K HN 0.454 nan 8.250 nan 0.000 0.466 406 W N 1.019 122.462 121.300 0.239 0.000 3.177 406 W HA 0.123 4.784 4.660 0.001 0.000 0.309 406 W C -0.014 176.679 176.519 0.291 0.000 1.224 406 W CA -0.025 57.491 57.345 0.286 0.000 1.718 406 W CB 0.554 30.142 29.460 0.213 0.000 1.078 406 W HN -0.188 nan 8.180 nan 0.000 0.618 407 T N 1.133 115.890 114.554 0.339 0.000 2.829 407 T HA 0.534 4.884 4.350 0.001 0.000 0.282 407 T C 0.238 174.749 174.700 -0.315 0.000 0.990 407 T CA -0.433 61.724 62.100 0.095 0.000 1.028 407 T CB 2.234 71.154 68.868 0.088 0.000 0.951 407 T HN -0.048 nan 8.240 nan 0.000 0.460 408 A N 4.614 127.107 122.820 -0.546 0.000 2.540 408 A HA 0.330 4.650 4.320 0.001 0.000 0.239 408 A C -1.124 175.959 177.584 -0.835 0.000 1.061 408 A CA -0.991 50.376 52.037 -1.117 0.000 0.758 408 A CB -0.216 18.434 19.000 -0.583 0.000 0.991 408 A HN 0.540 nan 8.150 nan 0.000 0.502 409 P HA -0.249 nan 4.420 nan 0.000 0.216 409 P C 1.413 178.439 177.300 -0.457 0.000 1.154 409 P CA 1.818 64.567 63.100 -0.586 0.000 0.865 409 P CB 0.062 31.450 31.700 -0.520 0.000 0.789 410 E N 0.160 120.129 120.200 -0.386 0.000 2.150 410 E HA -0.141 4.210 4.350 0.001 0.000 0.193 410 E C 1.848 178.261 176.600 -0.312 0.000 0.985 410 E CA 1.645 57.901 56.400 -0.239 0.000 0.814 410 E CB -1.110 28.546 29.700 -0.074 0.000 0.752 410 E HN 0.164 nan 8.360 nan 0.000 0.466 411 A N 1.577 124.103 122.820 -0.490 0.000 1.897 411 A HA 0.013 4.334 4.320 0.001 0.000 0.215 411 A C 2.397 179.668 177.584 -0.520 0.000 1.181 411 A CA 1.019 52.592 52.037 -0.773 0.000 0.620 411 A CB -0.550 17.653 19.000 -1.328 0.000 0.821 411 A HN 0.226 nan 8.150 nan 0.000 0.443 412 I N 0.169 120.505 120.570 -0.390 0.000 2.142 412 I HA -0.258 3.913 4.170 0.001 0.000 0.240 412 I C 2.117 178.088 176.117 -0.245 0.000 1.078 412 I CA 1.308 62.482 61.300 -0.210 0.000 1.343 412 I CB -0.364 37.513 38.000 -0.206 0.000 1.046 412 I HN 0.288 nan 8.210 nan 0.000 0.405 413 N N 0.247 118.674 118.700 -0.454 0.000 2.216 413 N HA -0.076 4.665 4.740 0.001 0.000 0.183 413 N C 1.053 176.102 175.510 -0.767 0.000 1.017 413 N CA 1.410 54.016 53.050 -0.740 0.000 0.861 413 N CB 0.020 37.767 38.487 -1.235 0.000 0.986 413 N HN 0.291 nan 8.380 nan 0.000 0.428 414 F N -1.633 118.273 119.950 -0.072 0.000 2.781 414 F HA 0.405 4.932 4.527 0.001 0.000 0.322 414 F C 1.390 177.176 175.800 -0.023 0.000 1.108 414 F CA -0.406 57.568 58.000 -0.043 0.000 1.179 414 F CB 0.009 38.977 39.000 -0.054 0.000 1.072 414 F HN -0.054 nan 8.300 nan 0.000 0.545 415 G N 0.777 109.618 108.800 0.068 0.000 2.179 415 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 415 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 415 G C 0.180 175.128 174.900 0.080 0.000 1.010 415 G CA 0.474 45.648 45.100 0.123 0.000 0.736 415 G HN 0.259 nan 8.290 nan 0.000 0.513 416 S N 0.602 116.262 115.700 -0.067 0.000 3.072 416 S HA 0.540 5.010 4.470 0.001 0.000 0.306 416 S C 0.045 174.540 174.600 -0.176 0.000 1.207 416 S CA -0.251 57.931 58.200 -0.030 0.000 1.008 416 S CB -0.091 63.116 63.200 0.012 0.000 1.390 416 S HN 0.310 nan 8.310 nan 0.000 0.523 417 F N 2.604 122.590 119.950 0.061 0.000 2.410 417 F HA 0.459 4.987 4.527 0.001 0.000 0.348 417 F C 1.354 177.205 175.800 0.086 0.000 1.106 417 F CA -0.314 57.713 58.000 0.045 0.000 1.163 417 F CB 1.106 40.127 39.000 0.036 0.000 1.129 417 F HN 0.388 nan 8.300 nan 0.000 0.516 418 T N -0.160 114.522 114.554 0.213 0.000 2.778 418 T HA 0.331 4.681 4.350 0.001 0.000 0.293 418 T C 0.512 175.331 174.700 0.197 0.000 1.144 418 T CA -0.695 61.512 62.100 0.179 0.000 1.010 418 T CB 1.060 69.998 68.868 0.116 0.000 1.325 418 T HN 0.368 nan 8.240 nan 0.000 0.515 419 I N 0.844 121.523 120.570 0.182 0.000 2.454 419 I HA -0.025 4.146 4.170 0.001 0.000 0.254 419 I C 1.890 178.141 176.117 0.224 0.000 1.156 419 I CA 1.497 62.940 61.300 0.238 0.000 1.433 419 I CB -0.483 37.649 38.000 0.220 0.000 1.082 419 I HN 0.502 nan 8.210 nan 0.000 0.432 420 K N 0.168 120.653 120.400 0.143 0.000 2.217 420 K HA 0.026 4.347 4.320 0.001 0.000 0.202 420 K C 2.286 178.990 176.600 0.172 0.000 1.051 420 K CA 1.287 57.638 56.287 0.107 0.000 0.952 420 K CB -0.745 31.799 32.500 0.073 0.000 0.736 420 K HN 0.553 nan 8.250 nan 0.000 0.453 421 S N 1.102 116.904 115.700 0.169 0.000 2.406 421 S HA -0.098 4.373 4.470 0.001 0.000 0.228 421 S C 1.460 176.249 174.600 0.315 0.000 1.020 421 S CA 0.909 59.212 58.200 0.171 0.000 0.965 421 S CB -0.094 63.102 63.200 -0.006 0.000 0.798 421 S HN 0.098 nan 8.310 nan 0.000 0.488 422 D N 1.630 122.243 120.400 0.356 0.000 2.178 422 D HA -0.011 4.630 4.640 0.001 0.000 0.201 422 D C 2.065 178.715 176.300 0.585 0.000 0.980 422 D CA 0.790 55.078 54.000 0.480 0.000 0.842 422 D CB -0.469 40.642 40.800 0.519 0.000 0.948 422 D HN 0.317 nan 8.370 nan 0.000 0.472 423 V N 0.862 120.981 119.914 0.342 0.000 2.332 423 V HA -0.210 3.911 4.120 0.001 0.000 0.248 423 V C 2.169 178.441 176.094 0.297 0.000 1.055 423 V CA 1.284 63.606 62.300 0.037 0.000 1.038 423 V CB -0.417 31.257 31.823 -0.248 0.000 0.651 423 V HN 0.399 nan 8.190 nan 0.000 0.450 424 W N 1.065 122.493 121.300 0.212 0.000 2.355 424 W HA -0.200 4.461 4.660 0.001 0.000 0.309 424 W C 2.546 179.313 176.519 0.413 0.000 1.206 424 W CA 2.122 59.660 57.345 0.323 0.000 1.284 424 W CB -0.603 29.012 29.460 0.259 0.000 1.145 424 W HN 0.329 nan 8.180 nan 0.000 0.502 425 S N 0.638 116.771 115.700 0.721 0.000 2.383 425 S HA -0.236 4.235 4.470 0.001 0.000 0.229 425 S C 1.562 176.467 174.600 0.509 0.000 1.030 425 S CA 1.605 60.181 58.200 0.628 0.000 1.002 425 S CB -1.010 62.510 63.200 0.533 0.000 0.829 425 S HN 0.317 nan 8.310 nan 0.000 0.467 426 F N 2.539 122.714 119.950 0.376 0.000 2.186 426 F HA 0.024 4.552 4.527 0.001 0.000 0.299 426 F C 2.243 178.135 175.800 0.153 0.000 1.090 426 F CA 1.080 59.261 58.000 0.301 0.000 1.307 426 F CB -0.884 38.373 39.000 0.428 0.000 1.019 426 F HN 0.217 nan 8.300 nan 0.000 0.489 427 G N 0.969 109.821 108.800 0.087 0.000 2.422 427 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 427 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 427 G C 1.647 176.583 174.900 0.060 0.000 1.146 427 G CA 1.096 46.044 45.100 -0.254 0.000 0.769 427 G HN 0.349 nan 8.290 nan 0.000 0.547 428 I N 0.641 121.409 120.570 0.329 0.000 2.286 428 I HA -0.015 4.156 4.170 0.001 0.000 0.245 428 I C 2.629 178.820 176.117 0.122 0.000 1.104 428 I CA 0.550 61.996 61.300 0.244 0.000 1.397 428 I CB -1.066 37.033 38.000 0.166 0.000 1.072 428 I HN 0.156 nan 8.210 nan 0.000 0.417 429 L N 0.603 121.901 121.223 0.124 0.000 2.079 429 L HA -0.230 4.110 4.340 0.001 0.000 0.210 429 L C 2.579 179.361 176.870 -0.147 0.000 1.081 429 L CA 1.568 56.429 54.840 0.035 0.000 0.752 429 L CB -0.205 41.846 42.059 -0.012 0.000 0.896 429 L HN 0.203 nan 8.230 nan 0.000 0.433 430 L N -0.886 120.137 121.223 -0.334 0.000 2.042 430 L HA -0.292 4.048 4.340 0.001 0.000 0.210 430 L C 2.629 179.410 176.870 -0.149 0.000 1.076 430 L CA 1.448 56.094 54.840 -0.322 0.000 0.749 430 L CB -0.304 41.522 42.059 -0.388 0.000 0.893 430 L HN 0.388 nan 8.230 nan 0.000 0.432 431 M N -0.105 119.457 119.600 -0.063 0.000 2.175 431 M HA -0.174 4.306 4.480 0.001 0.000 0.264 431 M C 1.965 178.257 176.300 -0.014 0.000 1.063 431 M CA 1.706 57.007 55.300 0.002 0.000 1.119 431 M CB -0.285 32.370 32.600 0.091 0.000 1.377 431 M HN 0.103 nan 8.290 nan 0.000 0.415 432 E N -0.132 120.071 120.200 0.005 0.000 2.085 432 E HA -0.202 4.149 4.350 0.001 0.000 0.194 432 E C 2.046 178.641 176.600 -0.008 0.000 0.994 432 E CA 1.768 58.192 56.400 0.039 0.000 0.801 432 E CB -0.344 29.431 29.700 0.125 0.000 0.743 432 E HN 0.565 nan 8.360 nan 0.000 0.453 433 I N 0.352 120.891 120.570 -0.050 0.000 2.179 433 I HA -0.223 3.948 4.170 0.001 0.000 0.242 433 I C 2.482 178.460 176.117 -0.232 0.000 1.088 433 I CA 0.697 61.938 61.300 -0.098 0.000 1.357 433 I CB -0.116 37.844 38.000 -0.066 0.000 1.051 433 I HN 0.018 nan 8.210 nan 0.000 0.409 434 V N 0.703 120.508 119.914 -0.181 0.000 2.809 434 V HA -0.168 3.953 4.120 0.001 0.000 0.256 434 V C 2.078 178.098 176.094 -0.124 0.000 1.080 434 V CA 2.193 64.374 62.300 -0.198 0.000 1.102 434 V CB -0.555 31.204 31.823 -0.107 0.000 0.705 434 V HN 0.663 nan 8.190 nan 0.000 0.475 435 T N -4.280 110.250 114.554 -0.040 0.000 3.186 435 T HA 0.124 4.474 4.350 0.001 0.000 0.257 435 T C 0.558 175.383 174.700 0.208 0.000 1.029 435 T CA -0.159 62.004 62.100 0.104 0.000 0.916 435 T CB -0.576 68.329 68.868 0.061 0.000 1.041 435 T HN 0.461 nan 8.240 nan 0.000 0.562 436 Y N 1.095 121.402 120.300 0.012 0.000 3.305 436 Y HA -0.151 4.400 4.550 0.001 0.000 0.212 436 Y C 1.513 177.419 175.900 0.011 0.000 1.248 436 Y CA 0.793 58.896 58.100 0.005 0.000 1.359 436 Y CB -2.135 36.314 38.460 -0.019 0.000 1.407 436 Y HN 0.695 nan 8.280 nan 0.000 0.572 437 G N -0.589 108.279 108.800 0.113 0.000 2.157 437 G HA2 -0.359 3.601 3.960 0.001 0.000 0.248 437 G HA3 -0.359 3.601 3.960 0.001 0.000 0.248 437 G C 0.372 175.340 174.900 0.112 0.000 0.979 437 G CA -0.052 45.114 45.100 0.108 0.000 0.650 437 G HN 0.637 nan 8.290 nan 0.000 0.529 438 R N 1.065 121.624 120.500 0.099 0.000 2.679 438 R HA 0.352 4.693 4.340 0.001 0.000 0.268 438 R C 1.693 178.040 176.300 0.078 0.000 1.044 438 R CA 0.033 56.179 56.100 0.077 0.000 1.105 438 R CB 0.110 30.444 30.300 0.057 0.000 0.989 438 R HN 0.723 nan 8.270 nan 0.000 0.447 439 I N 2.179 122.797 120.570 0.080 0.000 2.813 439 I HA 0.175 4.346 4.170 0.001 0.000 0.287 439 I C -2.145 173.944 176.117 -0.046 0.000 1.196 439 I CA -1.800 59.546 61.300 0.077 0.000 1.421 439 I CB 0.312 38.371 38.000 0.098 0.000 1.365 439 I HN 0.475 nan 8.210 nan 0.000 0.591 440 P HA 0.068 nan 4.420 nan 0.000 0.272 440 P C -0.991 176.216 177.300 -0.154 0.000 1.230 440 P CA 0.180 63.071 63.100 -0.348 0.000 0.788 440 P CB 0.030 31.365 31.700 -0.608 0.000 0.949 441 Y N -1.803 118.420 120.300 -0.128 0.000 2.981 441 Y HA -0.175 4.375 4.550 0.001 0.000 0.204 441 Y C -1.432 174.438 175.900 -0.051 0.000 1.265 441 Y CA -0.293 57.766 58.100 -0.068 0.000 0.941 441 Y CB -2.515 35.891 38.460 -0.089 0.000 1.254 441 Y HN 0.370 nan 8.280 nan 0.000 0.469 442 P HA 0.153 nan 4.420 nan 0.000 0.262 442 P C 1.205 178.529 177.300 0.040 0.000 1.199 442 P CA 1.713 64.835 63.100 0.037 0.000 0.763 442 P CB 1.258 32.970 31.700 0.020 0.000 0.790 443 G N 2.655 111.476 108.800 0.035 0.000 2.195 443 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 443 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 443 G C 0.096 175.001 174.900 0.008 0.000 0.984 443 G CA -0.103 45.008 45.100 0.020 0.000 0.633 443 G HN 0.469 nan 8.290 nan 0.000 0.525 444 M N 1.819 121.429 119.600 0.016 0.000 2.314 444 M HA 0.537 5.018 4.480 0.001 0.000 0.342 444 M C 1.121 177.405 176.300 -0.026 0.000 1.171 444 M CA -0.049 55.239 55.300 -0.020 0.000 1.098 444 M CB 1.608 34.188 32.600 -0.033 0.000 1.559 444 M HN 0.451 nan 8.290 nan 0.000 0.459 445 S N 1.049 116.720 115.700 -0.048 0.000 2.645 445 S HA 0.294 4.765 4.470 0.001 0.000 0.266 445 S C 0.609 175.165 174.600 -0.075 0.000 1.258 445 S CA -0.738 57.436 58.200 -0.044 0.000 0.990 445 S CB 0.775 63.950 63.200 -0.042 0.000 0.967 445 S HN 0.703 nan 8.310 nan 0.000 0.556 446 N N 1.930 120.595 118.700 -0.057 0.000 2.106 446 N HA 0.047 4.788 4.740 0.001 0.000 0.188 446 N C -1.098 174.350 175.510 -0.103 0.000 1.029 446 N CA 1.131 54.135 53.050 -0.077 0.000 0.848 446 N CB -1.864 36.605 38.487 -0.029 0.000 1.007 446 N HN 0.551 nan 8.380 nan 0.000 0.423 447 P HA -0.099 nan 4.420 nan 0.000 0.217 447 P C 1.324 178.562 177.300 -0.104 0.000 1.150 447 P CA 1.111 64.161 63.100 -0.084 0.000 0.832 447 P CB 0.041 31.705 31.700 -0.060 0.000 0.787 448 E N -0.041 120.095 120.200 -0.108 0.000 2.085 448 E HA -0.143 4.207 4.350 0.001 0.000 0.194 448 E C 1.828 178.317 176.600 -0.186 0.000 0.994 448 E CA 1.113 57.435 56.400 -0.131 0.000 0.801 448 E CB -0.365 29.262 29.700 -0.122 0.000 0.743 448 E HN -0.075 nan 8.360 nan 0.000 0.453 449 V N 1.080 120.853 119.914 -0.234 0.000 2.295 449 V HA -0.268 3.853 4.120 0.001 0.000 0.246 449 V C 2.361 178.286 176.094 -0.282 0.000 1.049 449 V CA 1.743 63.821 62.300 -0.372 0.000 1.024 449 V CB -0.356 31.114 31.823 -0.588 0.000 0.648 449 V HN 0.345 nan 8.190 nan 0.000 0.447 450 I N -0.655 119.787 120.570 -0.213 0.000 2.226 450 I HA -0.246 3.925 4.170 0.001 0.000 0.245 450 I C 2.736 178.780 176.117 -0.123 0.000 1.100 450 I CA 1.606 62.804 61.300 -0.169 0.000 1.374 450 I CB -0.360 37.550 38.000 -0.150 0.000 1.057 450 I HN 0.206 nan 8.210 nan 0.000 0.413 451 R N 0.443 120.878 120.500 -0.109 0.000 2.090 451 R HA -0.068 4.272 4.340 0.001 0.000 0.228 451 R C 2.456 178.722 176.300 -0.057 0.000 1.110 451 R CA 1.273 57.327 56.100 -0.076 0.000 0.973 451 R CB -0.416 29.841 30.300 -0.072 0.000 0.869 451 R HN 0.348 nan 8.270 nan 0.000 0.440 452 A N 1.527 124.296 122.820 -0.086 0.000 1.883 452 A HA -0.155 4.166 4.320 0.001 0.000 0.217 452 A C 2.195 179.839 177.584 0.099 0.000 1.186 452 A CA 1.232 53.244 52.037 -0.042 0.000 0.624 452 A CB -0.625 18.252 19.000 -0.206 0.000 0.822 452 A HN 0.166 nan 8.150 nan 0.000 0.444 453 L N -0.798 120.468 121.223 0.073 0.000 2.012 453 L HA -0.242 4.099 4.340 0.001 0.000 0.210 453 L C 2.617 179.541 176.870 0.090 0.000 1.073 453 L CA 1.843 56.758 54.840 0.124 0.000 0.748 453 L CB -0.737 41.367 42.059 0.076 0.000 0.891 453 L HN 0.477 nan 8.230 nan 0.000 0.431 454 E N -0.221 119.995 120.200 0.026 0.000 2.130 454 E HA -0.272 4.079 4.350 0.001 0.000 0.196 454 E C 2.256 178.883 176.600 0.045 0.000 0.998 454 E CA 1.065 57.477 56.400 0.019 0.000 0.806 454 E CB -0.139 29.553 29.700 -0.012 0.000 0.738 454 E HN 0.305 nan 8.360 nan 0.000 0.459 455 R N -0.470 120.062 120.500 0.053 0.000 2.276 455 R HA -0.068 4.273 4.340 0.001 0.000 0.203 455 R C 0.981 177.337 176.300 0.093 0.000 1.017 455 R CA 0.932 57.070 56.100 0.063 0.000 1.010 455 R CB 0.213 30.544 30.300 0.053 0.000 0.900 455 R HN 0.317 nan 8.270 nan 0.000 0.469 456 G N -0.238 108.633 108.800 0.118 0.000 2.195 456 G HA2 -0.331 3.629 3.960 0.001 0.000 0.224 456 G HA3 -0.331 3.629 3.960 0.001 0.000 0.224 456 G C -0.053 174.939 174.900 0.153 0.000 0.990 456 G CA 0.112 45.286 45.100 0.124 0.000 0.639 456 G HN 0.462 nan 8.290 nan 0.000 0.514 457 Y N 3.089 123.423 120.300 0.057 0.000 2.805 457 Y HA 0.468 5.019 4.550 0.001 0.000 0.337 457 Y C 0.665 176.611 175.900 0.076 0.000 1.252 457 Y CA 0.325 58.463 58.100 0.064 0.000 1.515 457 Y CB 0.471 38.961 38.460 0.050 0.000 1.305 457 Y HN 0.272 nan 8.280 nan 0.000 0.600 458 R N 5.653 125.750 120.500 -0.671 0.000 2.808 458 R HA 0.332 4.673 4.340 0.001 0.000 0.272 458 R C -0.907 174.846 176.300 -0.912 0.000 0.995 458 R CA -1.262 54.488 56.100 -0.584 0.000 0.917 458 R CB 1.674 31.869 30.300 -0.175 0.000 1.217 458 R HN 0.844 nan 8.270 nan 0.000 0.471 459 M N 3.785 123.033 119.600 -0.586 0.000 2.251 459 M HA 0.071 4.551 4.480 0.001 0.000 0.343 459 M C -1.715 174.574 176.300 -0.018 0.000 1.245 459 M CA -0.649 54.456 55.300 -0.326 0.000 1.061 459 M CB 0.248 32.628 32.600 -0.367 0.000 1.723 459 M HN 0.139 nan 8.290 nan 0.000 0.449 460 P HA 0.122 nan 4.420 nan 0.000 0.274 460 P C -1.041 176.150 177.300 -0.183 0.000 1.237 460 P CA -0.409 62.657 63.100 -0.056 0.000 0.793 460 P CB 0.507 32.172 31.700 -0.059 0.000 0.977 461 R N 2.182 122.283 120.500 -0.664 0.000 2.370 461 R HA 0.224 4.564 4.340 0.001 0.000 0.309 461 R C -1.892 174.230 176.300 -0.297 0.000 1.059 461 R CA -1.226 54.409 56.100 -0.776 0.000 0.981 461 R CB -0.608 29.016 30.300 -1.127 0.000 0.972 461 R HN 0.371 nan 8.270 nan 0.000 0.437 462 P HA -0.025 nan 4.420 nan 0.000 0.270 462 P C 0.154 177.411 177.300 -0.071 0.000 1.223 462 P CA -0.187 62.868 63.100 -0.075 0.000 0.785 462 P CB 0.618 32.305 31.700 -0.022 0.000 0.923 463 E N 1.194 121.370 120.200 -0.040 0.000 2.065 463 E HA -0.285 4.066 4.350 0.001 0.000 0.201 463 E C 1.393 177.986 176.600 -0.013 0.000 1.016 463 E CA 1.691 58.075 56.400 -0.027 0.000 0.818 463 E CB -0.238 29.455 29.700 -0.012 0.000 0.749 463 E HN 0.551 nan 8.360 nan 0.000 0.453 464 N N 0.452 119.158 118.700 0.009 0.000 2.461 464 N HA -0.080 4.661 4.740 0.001 0.000 0.188 464 N C -0.063 175.458 175.510 0.017 0.000 1.134 464 N CA 0.137 53.204 53.050 0.029 0.000 0.878 464 N CB -0.406 38.126 38.487 0.075 0.000 0.972 464 N HN 0.010 nan 8.380 nan 0.000 0.456 465 C N 2.876 122.173 119.300 -0.004 0.000 2.373 465 C HA 0.443 4.903 4.460 0.001 0.000 0.354 465 C C -2.260 172.744 174.990 0.023 0.000 1.249 465 C CA -1.672 57.345 59.018 -0.002 0.000 1.784 465 C CB -0.228 27.504 27.740 -0.013 0.000 2.408 465 C HN 0.300 nan 8.230 nan 0.000 0.542 466 P HA 0.135 nan 4.420 nan 0.000 0.271 466 P C 0.625 178.014 177.300 0.149 0.000 1.218 466 P CA 0.144 63.321 63.100 0.128 0.000 0.780 466 P CB 0.467 32.321 31.700 0.256 0.000 0.901 467 E N 1.816 122.083 120.200 0.112 0.000 2.097 467 E HA -0.265 4.085 4.350 0.001 0.000 0.196 467 E C 1.002 177.696 176.600 0.156 0.000 1.000 467 E CA 1.520 57.990 56.400 0.116 0.000 0.804 467 E CB 0.082 29.820 29.700 0.065 0.000 0.740 467 E HN 0.504 nan 8.360 nan 0.000 0.454 468 E N 0.132 120.427 120.200 0.158 0.000 2.204 468 E HA -0.175 4.176 4.350 0.001 0.000 0.194 468 E C 2.072 178.832 176.600 0.266 0.000 0.989 468 E CA 0.606 57.094 56.400 0.147 0.000 0.824 468 E CB -0.042 29.641 29.700 -0.027 0.000 0.756 468 E HN 0.202 nan 8.360 nan 0.000 0.477 469 L N -0.006 121.417 121.223 0.334 0.000 2.072 469 L HA -0.111 4.229 4.340 0.001 0.000 0.205 469 L C 2.158 179.063 176.870 0.059 0.000 1.079 469 L CA 1.510 56.446 54.840 0.160 0.000 0.752 469 L CB -0.438 41.619 42.059 -0.004 0.000 0.906 469 L HN 0.071 nan 8.230 nan 0.000 0.436 470 Y N 0.368 120.645 120.300 -0.038 0.000 2.293 470 Y HA -0.195 4.356 4.550 0.001 0.000 0.291 470 Y C 2.252 178.075 175.900 -0.128 0.000 1.137 470 Y CA 1.671 59.711 58.100 -0.100 0.000 1.202 470 Y CB -0.262 38.168 38.460 -0.051 0.000 0.990 470 Y HN 0.356 nan 8.280 nan 0.000 0.537 471 N N 0.419 119.087 118.700 -0.053 0.000 2.331 471 N HA -0.136 4.604 4.740 0.001 0.000 0.180 471 N C 1.909 177.307 175.510 -0.187 0.000 1.019 471 N CA 1.466 54.439 53.050 -0.129 0.000 0.881 471 N CB -0.533 37.947 38.487 -0.012 0.000 0.972 471 N HN 0.635 nan 8.380 nan 0.000 0.435 472 I N -0.635 119.852 120.570 -0.139 0.000 2.353 472 I HA -0.079 4.091 4.170 0.001 0.000 0.248 472 I C 1.994 177.896 176.117 -0.359 0.000 1.119 472 I CA 1.098 62.314 61.300 -0.140 0.000 1.417 472 I CB -0.168 37.828 38.000 -0.007 0.000 1.078 472 I HN -0.067 nan 8.210 nan 0.000 0.421 473 M N -0.212 119.044 119.600 -0.572 0.000 2.080 473 M HA -0.199 4.282 4.480 0.001 0.000 0.260 473 M C 2.228 177.684 176.300 -1.406 0.000 1.068 473 M CA 1.939 56.556 55.300 -1.139 0.000 1.109 473 M CB -0.398 31.423 32.600 -1.298 0.000 1.342 473 M HN 0.316 nan 8.290 nan 0.000 0.405 474 M N -0.468 118.555 119.600 -0.962 0.000 2.159 474 M HA -0.166 4.315 4.480 0.001 0.000 0.263 474 M C 2.057 178.131 176.300 -0.376 0.000 1.063 474 M CA 1.746 56.688 55.300 -0.596 0.000 1.110 474 M CB -1.127 31.189 32.600 -0.473 0.000 1.374 474 M HN 0.266 nan 8.290 nan 0.000 0.411 475 R N -0.959 119.339 120.500 -0.336 0.000 2.115 475 R HA -0.101 4.240 4.340 0.001 0.000 0.230 475 R C 2.271 178.440 176.300 -0.218 0.000 1.111 475 R CA 1.312 57.288 56.100 -0.207 0.000 0.976 475 R CB -0.494 29.720 30.300 -0.144 0.000 0.870 475 R HN 0.382 nan 8.270 nan 0.000 0.445 476 C N -0.798 118.272 119.300 -0.384 0.000 2.448 476 C HA -0.023 4.437 4.460 0.001 0.000 0.280 476 C C 1.207 176.038 174.990 -0.265 0.000 1.398 476 C CA -0.126 58.687 59.018 -0.342 0.000 1.774 476 C CB -0.625 26.833 27.740 -0.470 0.000 1.888 476 C HN 0.585 nan 8.230 nan 0.000 0.519 477 W N 1.588 122.637 121.300 -0.418 0.000 3.151 477 W HA 0.319 4.979 4.660 0.001 0.000 0.424 477 W C 0.550 176.990 176.519 -0.132 0.000 1.012 477 W CA -1.186 55.735 57.345 -0.708 0.000 2.018 477 W CB -0.977 27.913 29.460 -0.951 0.000 1.087 477 W HN 0.326 nan 8.180 nan 0.000 0.740 478 K N 1.049 121.549 120.400 0.167 0.000 2.436 478 K HA -0.088 4.233 4.320 0.001 0.000 0.275 478 K C 1.343 178.130 176.600 0.311 0.000 0.999 478 K CA 0.034 56.429 56.287 0.180 0.000 0.980 478 K CB 0.810 33.361 32.500 0.086 0.000 0.919 478 K HN -0.120 nan 8.250 nan 0.000 0.484 479 N N 2.173 121.019 118.700 0.243 0.000 2.061 479 N HA -0.165 4.576 4.740 0.001 0.000 0.193 479 N C -0.261 175.341 175.510 0.153 0.000 1.030 479 N CA 1.478 54.656 53.050 0.213 0.000 0.856 479 N CB 0.346 38.913 38.487 0.134 0.000 1.023 479 N HN 0.313 nan 8.380 nan 0.000 0.424 480 R N 0.535 121.105 120.500 0.116 0.000 2.202 480 R HA 0.164 4.505 4.340 0.001 0.000 0.334 480 R C -1.755 174.595 176.300 0.083 0.000 1.036 480 R CA -1.751 54.397 56.100 0.079 0.000 0.878 480 R CB 0.827 31.158 30.300 0.051 0.000 1.067 480 R HN 0.270 nan 8.270 nan 0.000 0.457 481 P HA -0.239 nan 4.420 nan 0.000 0.216 481 P C 1.115 178.444 177.300 0.047 0.000 1.157 481 P CA 1.351 64.496 63.100 0.075 0.000 0.880 481 P CB 0.216 31.946 31.700 0.050 0.000 0.791 482 E N 0.712 120.929 120.200 0.029 0.000 2.265 482 E HA -0.205 4.145 4.350 0.001 0.000 0.196 482 E C 1.212 177.807 176.600 -0.007 0.000 0.996 482 E CA 1.262 57.668 56.400 0.009 0.000 0.832 482 E CB -0.830 28.873 29.700 0.006 0.000 0.756 482 E HN 0.396 nan 8.360 nan 0.000 0.491 483 E N 0.619 120.819 120.200 -0.000 0.000 2.478 483 E HA 0.085 4.436 4.350 0.001 0.000 0.194 483 E C 0.273 176.849 176.600 -0.041 0.000 1.045 483 E CA -0.237 56.150 56.400 -0.022 0.000 0.868 483 E CB 0.247 29.943 29.700 -0.006 0.000 0.885 483 E HN 0.184 nan 8.360 nan 0.000 0.505 484 R N 2.065 122.552 120.500 -0.022 0.000 2.582 484 R HA 0.161 4.502 4.340 0.001 0.000 0.271 484 R C -2.193 174.041 176.300 -0.110 0.000 1.078 484 R CA -1.529 54.541 56.100 -0.049 0.000 1.127 484 R CB -0.111 30.191 30.300 0.002 0.000 1.038 484 R HN -0.035 nan 8.270 nan 0.000 0.500 485 P HA 0.030 nan 4.420 nan 0.000 0.276 485 P C -0.433 176.764 177.300 -0.172 0.000 1.252 485 P CA -0.433 62.553 63.100 -0.190 0.000 0.802 485 P CB 0.567 32.180 31.700 -0.145 0.000 1.035 486 T N -2.197 112.298 114.554 -0.099 0.000 2.868 486 T HA 0.216 4.566 4.350 0.001 0.000 0.292 486 T C 1.019 175.679 174.700 -0.066 0.000 1.028 486 T CA -0.181 61.882 62.100 -0.062 0.000 1.059 486 T CB -0.099 68.791 68.868 0.038 0.000 0.991 486 T HN 0.087 nan 8.240 nan 0.000 0.531 487 F N 0.306 120.259 119.950 0.004 0.000 2.216 487 F HA 0.058 4.586 4.527 0.001 0.000 0.300 487 F C 2.604 178.386 175.800 -0.030 0.000 1.085 487 F CA 1.452 59.411 58.000 -0.067 0.000 1.326 487 F CB -0.548 38.395 39.000 -0.095 0.000 1.027 487 F HN 0.872 nan 8.300 nan 0.000 0.497 488 E N -0.620 119.696 120.200 0.193 0.000 2.085 488 E HA -0.327 4.024 4.350 0.001 0.000 0.194 488 E C 2.217 178.884 176.600 0.112 0.000 0.994 488 E CA 1.632 58.112 56.400 0.134 0.000 0.801 488 E CB -0.499 29.274 29.700 0.120 0.000 0.743 488 E HN 0.531 nan 8.360 nan 0.000 0.453 489 Y N 0.736 121.043 120.300 0.011 0.000 2.220 489 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 489 Y C 1.970 177.867 175.900 -0.004 0.000 1.129 489 Y CA 1.672 59.769 58.100 -0.005 0.000 1.161 489 Y CB -0.107 38.335 38.460 -0.029 0.000 0.997 489 Y HN 0.028 nan 8.280 nan 0.000 0.522 490 I N 0.354 120.951 120.570 0.044 0.000 2.179 490 I HA -0.356 3.815 4.170 0.001 0.000 0.242 490 I C 2.653 178.739 176.117 -0.052 0.000 1.088 490 I CA 1.836 63.120 61.300 -0.027 0.000 1.357 490 I CB -0.549 37.426 38.000 -0.042 0.000 1.051 490 I HN 0.345 nan 8.210 nan 0.000 0.409 491 Q N 0.777 120.568 119.800 -0.015 0.000 2.112 491 Q HA -0.269 4.072 4.340 0.001 0.000 0.206 491 Q C 2.338 178.320 176.000 -0.031 0.000 0.987 491 Q CA 2.679 58.482 55.803 -0.001 0.000 0.858 491 Q CB -0.058 28.696 28.738 0.026 0.000 0.905 491 Q HN 0.609 nan 8.270 nan 0.000 0.420 492 S N -1.001 114.648 115.700 -0.086 0.000 2.387 492 S HA -0.076 4.394 4.470 0.001 0.000 0.226 492 S C 1.996 176.515 174.600 -0.136 0.000 1.026 492 S CA 1.094 59.233 58.200 -0.102 0.000 0.972 492 S CB -0.525 62.606 63.200 -0.114 0.000 0.814 492 S HN 0.248 nan 8.310 nan 0.000 0.477 493 V N 2.203 121.970 119.914 -0.245 0.000 2.295 493 V HA -0.101 4.019 4.120 0.001 0.000 0.246 493 V C 2.594 178.710 176.094 0.036 0.000 1.049 493 V CA 1.898 64.095 62.300 -0.172 0.000 1.024 493 V CB -0.793 30.875 31.823 -0.259 0.000 0.648 493 V HN 0.474 nan 8.190 nan 0.000 0.447 494 L N -0.516 120.739 121.223 0.053 0.000 2.141 494 L HA -0.149 4.192 4.340 0.001 0.000 0.209 494 L C 2.343 179.270 176.870 0.094 0.000 1.094 494 L CA 1.294 56.197 54.840 0.105 0.000 0.763 494 L CB -0.644 41.450 42.059 0.059 0.000 0.908 494 L HN 0.338 nan 8.230 nan 0.000 0.437 495 D N 0.233 120.661 120.400 0.047 0.000 2.144 495 D HA -0.154 4.487 4.640 0.001 0.000 0.199 495 D C 0.910 177.240 176.300 0.051 0.000 0.984 495 D CA 1.212 55.234 54.000 0.037 0.000 0.834 495 D CB 0.038 40.846 40.800 0.014 0.000 0.955 495 D HN 0.316 nan 8.370 nan 0.000 0.465 496 D N -0.522 119.907 120.400 0.048 0.000 2.491 496 D HA 0.039 4.679 4.640 0.001 0.000 0.228 496 D C 0.474 176.804 176.300 0.049 0.000 1.183 496 D CA -0.335 53.682 54.000 0.028 0.000 0.827 496 D CB -0.371 40.418 40.800 -0.019 0.000 0.989 496 D HN 0.098 nan 8.370 nan 0.000 0.494 497 F N 0.000 119.925 119.950 -0.041 0.000 2.286 497 F HA 0.000 4.528 4.527 0.001 0.000 0.279 497 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 497 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 497 F HN 0.000 nan 8.300 nan 0.000 0.574