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 2jih_1_A DATA FIRST_RESID 256 DATA SEQUENCE SHRYVETMLV ADQSMAEFHG SGLKHYLLTL FSVAARLYKH PSIRNSVSLV DATA SEQUENCE VVKILVIHDE QKGPEVTSNA ALTLRNFcNW QKQHNPPSDR DAEHYDTAIL DATA SEQUENCE FTRQDLcGSQ TcDTLGMADV GTVcDPSRSc SVIEDDGLQA AFTTAHELGH DATA SEQUENCE VFNMPHDDAK QcASLNXXXX DSHMMASMLS NLDHSQPWSP cSAYMITSFL DATA SEQUENCE DNGHGEcLMD KPQNPIQLPG DLPGTSYDAN RQcQFTFGED SKHcPXXXXT DATA SEQUENCE cSTLWcTGXX XXVLVcQTKH FPWADGTScG EGKWcINGKc VNKLVP 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 256 S HA 0.000 nan 4.470 nan 0.000 0.327 256 S C 0.000 174.610 174.600 0.016 0.000 1.055 256 S CA 0.000 58.259 58.200 0.098 0.000 1.107 256 S CB 0.000 63.235 63.200 0.058 0.000 0.593 257 H N 1.934 120.972 119.070 -0.054 0.000 2.467 257 H HA 0.489 5.046 4.556 0.003 0.000 0.326 257 H C -0.299 174.868 175.328 -0.268 0.000 1.094 257 H CA -0.799 55.120 56.048 -0.215 0.000 1.253 257 H CB 1.014 30.612 29.762 -0.273 0.000 1.439 257 H HN 0.294 nan 8.280 nan 0.000 0.479 258 R N 3.261 123.608 120.500 -0.254 0.000 2.294 258 R HA 0.235 4.577 4.340 0.003 0.000 0.319 258 R C -1.043 175.098 176.300 -0.264 0.000 0.984 258 R CA -0.663 55.364 56.100 -0.122 0.000 0.861 258 R CB 0.212 30.513 30.300 0.001 0.000 1.104 258 R HN 0.552 nan 8.270 nan 0.000 0.451 259 Y N 0.759 121.144 120.300 0.141 0.000 2.328 259 Y HA 0.301 4.852 4.550 0.002 0.000 0.333 259 Y C 0.308 176.294 175.900 0.142 0.000 0.958 259 Y CA -0.945 57.236 58.100 0.135 0.000 1.167 259 Y CB 1.807 40.337 38.460 0.116 0.000 1.151 259 Y HN 0.139 nan 8.280 nan 0.000 0.470 260 V N 3.997 124.066 119.914 0.257 0.000 2.304 260 V HA 0.149 4.271 4.120 0.003 0.000 0.262 260 V C -0.050 176.168 176.094 0.206 0.000 1.061 260 V CA -0.865 61.558 62.300 0.205 0.000 0.872 260 V CB 0.040 31.962 31.823 0.166 0.000 1.077 260 V HN 0.742 nan 8.190 nan 0.000 0.480 261 E N 3.081 123.393 120.200 0.186 0.000 2.265 261 E HA 0.254 4.606 4.350 0.003 0.000 0.272 261 E C -0.054 176.624 176.600 0.131 0.000 1.067 261 E CA 0.063 56.559 56.400 0.160 0.000 0.900 261 E CB 0.660 30.455 29.700 0.157 0.000 1.017 261 E HN 0.613 nan 8.360 nan 0.000 0.431 262 T N 3.437 118.033 114.554 0.071 0.000 2.856 262 T HA 0.380 4.731 4.350 0.003 0.000 0.283 262 T C -0.320 174.291 174.700 -0.148 0.000 1.008 262 T CA -0.668 61.411 62.100 -0.034 0.000 0.997 262 T CB 1.126 69.919 68.868 -0.124 0.000 0.992 262 T HN 0.374 nan 8.240 nan 0.000 0.454 263 M N 4.255 123.688 119.600 -0.278 0.000 2.205 263 M HA 0.527 5.008 4.480 0.003 0.000 0.344 263 M C -1.647 174.512 176.300 -0.236 0.000 1.085 263 M CA -0.730 54.331 55.300 -0.397 0.000 1.001 263 M CB 0.383 32.418 32.600 -0.942 0.000 1.626 263 M HN 0.479 nan 8.290 nan 0.000 0.442 264 L N 5.931 127.049 121.223 -0.175 0.000 2.295 264 L HA 0.675 5.017 4.340 0.003 0.000 0.285 264 L C -0.964 175.920 176.870 0.023 0.000 1.035 264 L CA -0.925 53.895 54.840 -0.033 0.000 0.806 264 L CB 1.560 43.549 42.059 -0.117 0.000 1.214 264 L HN 0.483 nan 8.230 nan 0.000 0.426 265 V N 2.083 122.067 119.914 0.117 0.000 2.656 265 V HA 0.807 4.928 4.120 0.003 0.000 0.307 265 V C -0.254 175.878 176.094 0.063 0.000 1.051 265 V CA -0.555 61.798 62.300 0.088 0.000 0.893 265 V CB 1.852 33.790 31.823 0.191 0.000 0.999 265 V HN 0.861 nan 8.190 nan 0.000 0.426 266 A N 2.849 125.666 122.820 -0.004 0.000 2.374 266 A HA 0.785 5.106 4.320 0.003 0.000 0.305 266 A C -0.613 176.912 177.584 -0.098 0.000 1.053 266 A CA -0.646 51.379 52.037 -0.020 0.000 0.726 266 A CB 1.287 20.269 19.000 -0.029 0.000 1.229 266 A HN 0.907 nan 8.150 nan 0.000 0.431 267 D N 0.991 121.324 120.400 -0.113 0.000 2.414 267 D HA 0.022 4.664 4.640 0.003 0.000 0.259 267 D C 0.942 177.180 176.300 -0.104 0.000 1.269 267 D CA -0.137 53.780 54.000 -0.139 0.000 1.028 267 D CB 0.387 41.092 40.800 -0.157 0.000 1.093 267 D HN 0.546 nan 8.370 nan 0.000 0.545 268 Q N -0.617 119.129 119.800 -0.091 0.000 2.124 268 Q HA -0.193 4.149 4.340 0.003 0.000 0.202 268 Q C 1.946 177.932 176.000 -0.023 0.000 0.977 268 Q CA 2.015 57.785 55.803 -0.056 0.000 0.850 268 Q CB -0.118 28.603 28.738 -0.029 0.000 0.901 268 Q HN 0.630 nan 8.270 nan 0.000 0.429 269 S N -0.150 115.536 115.700 -0.024 0.000 2.382 269 S HA -0.161 4.311 4.470 0.003 0.000 0.228 269 S C 1.959 176.587 174.600 0.048 0.000 1.027 269 S CA 1.157 59.359 58.200 0.003 0.000 0.991 269 S CB -0.244 62.940 63.200 -0.028 0.000 0.823 269 S HN 0.295 nan 8.310 nan 0.000 0.469 270 M N 1.927 121.552 119.600 0.042 0.000 2.132 270 M HA 0.119 4.600 4.480 0.003 0.000 0.263 270 M C 2.729 179.117 176.300 0.146 0.000 1.065 270 M CA 1.588 56.966 55.300 0.130 0.000 1.122 270 M CB -1.867 30.773 32.600 0.066 0.000 1.365 270 M HN 0.564 nan 8.290 nan 0.000 0.411 271 A N -0.160 122.670 122.820 0.017 0.000 1.902 271 A HA -0.163 4.158 4.320 0.003 0.000 0.217 271 A C 2.142 179.760 177.584 0.057 0.000 1.181 271 A CA 1.615 53.637 52.037 -0.026 0.000 0.623 271 A CB -0.668 18.205 19.000 -0.212 0.000 0.818 271 A HN 0.528 nan 8.150 nan 0.000 0.443 272 E N -1.541 118.695 120.200 0.061 0.000 2.047 272 E HA -0.149 4.203 4.350 0.003 0.000 0.191 272 E C 1.796 178.423 176.600 0.046 0.000 0.987 272 E CA 1.173 57.609 56.400 0.059 0.000 0.799 272 E CB -0.207 29.527 29.700 0.057 0.000 0.752 272 E HN 0.685 nan 8.360 nan 0.000 0.449 273 F N 0.740 120.642 119.950 -0.081 0.000 2.113 273 F HA -0.196 4.334 4.527 0.005 0.000 0.297 273 F C 2.296 177.937 175.800 -0.265 0.000 1.103 273 F CA 1.574 59.456 58.000 -0.197 0.000 1.248 273 F CB 0.081 38.898 39.000 -0.304 0.000 0.999 273 F HN 0.088 nan 8.300 nan 0.000 0.475 274 H N -0.130 118.928 119.070 -0.020 0.000 2.525 274 H HA 0.202 4.759 4.556 0.002 0.000 0.275 274 H C 1.861 177.147 175.328 -0.069 0.000 0.984 274 H CA 0.752 56.738 56.048 -0.103 0.000 1.264 274 H CB -0.485 29.230 29.762 -0.078 0.000 1.432 274 H HN 0.480 nan 8.280 nan 0.000 0.549 275 G N 1.196 110.035 108.800 0.065 0.000 2.611 275 G HA2 -0.436 3.525 3.960 0.003 0.000 0.301 275 G HA3 -0.436 3.525 3.960 0.003 0.000 0.301 275 G C 1.551 176.512 174.900 0.101 0.000 1.233 275 G CA 1.775 46.913 45.100 0.064 0.000 0.993 275 G HN 0.508 nan 8.290 nan 0.000 0.553 276 S N 0.141 115.891 115.700 0.083 0.000 2.423 276 S HA 0.186 4.658 4.470 0.003 0.000 0.231 276 S C 2.345 177.010 174.600 0.109 0.000 1.014 276 S CA 1.623 59.877 58.200 0.090 0.000 0.965 276 S CB -0.425 62.812 63.200 0.063 0.000 0.785 276 S HN 2.040 nan 8.310 nan 0.000 0.495 277 G N 0.938 109.819 108.800 0.135 0.000 2.848 277 G HA2 0.161 4.122 3.960 0.003 0.000 0.208 277 G HA3 0.161 4.122 3.960 0.003 0.000 0.208 277 G C 1.079 176.093 174.900 0.190 0.000 1.152 277 G CA 0.387 45.605 45.100 0.196 0.000 0.789 277 G HN 0.475 nan 8.290 nan 0.000 0.531 278 L N 0.299 121.591 121.223 0.115 0.000 2.046 278 L HA 0.060 4.402 4.340 0.003 0.000 0.208 278 L C 2.603 179.464 176.870 -0.015 0.000 1.077 278 L CA 1.925 56.757 54.840 -0.013 0.000 0.747 278 L CB -0.262 41.797 42.059 -0.000 0.000 0.896 278 L HN 0.099 nan 8.230 nan 0.000 0.432 279 K N -1.681 118.744 120.400 0.041 0.000 2.057 279 K HA -0.211 4.110 4.320 0.003 0.000 0.206 279 K C 2.191 178.815 176.600 0.040 0.000 1.050 279 K CA 1.380 57.677 56.287 0.016 0.000 0.935 279 K CB -0.328 32.196 32.500 0.041 0.000 0.715 279 K HN 0.428 nan 8.250 nan 0.000 0.439 280 H N -0.241 118.853 119.070 0.039 0.000 2.352 280 H HA -0.191 4.367 4.556 0.003 0.000 0.299 280 H C 1.865 177.250 175.328 0.096 0.000 1.097 280 H CA 1.877 57.966 56.048 0.069 0.000 1.311 280 H CB -0.196 29.632 29.762 0.109 0.000 1.377 280 H HN 0.269 nan 8.280 nan 0.000 0.504 281 Y N 0.232 120.510 120.300 -0.037 0.000 2.145 281 Y HA -0.208 4.343 4.550 0.002 0.000 0.286 281 Y C 2.232 177.907 175.900 -0.375 0.000 1.145 281 Y CA 1.722 59.684 58.100 -0.231 0.000 1.148 281 Y CB -0.242 37.884 38.460 -0.556 0.000 0.981 281 Y HN 0.179 nan 8.280 nan 0.000 0.507 282 L N -0.348 120.673 121.223 -0.338 0.000 2.012 282 L HA -0.279 4.062 4.340 0.003 0.000 0.210 282 L C 2.374 179.017 176.870 -0.379 0.000 1.073 282 L CA 1.467 55.995 54.840 -0.521 0.000 0.748 282 L CB -0.732 41.068 42.059 -0.432 0.000 0.891 282 L HN 0.311 nan 8.230 nan 0.000 0.431 283 L N -1.011 120.063 121.223 -0.247 0.000 2.191 283 L HA -0.173 4.169 4.340 0.003 0.000 0.212 283 L C 2.539 179.309 176.870 -0.168 0.000 1.103 283 L CA 1.119 55.872 54.840 -0.144 0.000 0.769 283 L CB -0.818 41.172 42.059 -0.116 0.000 0.908 283 L HN 0.270 nan 8.230 nan 0.000 0.438 284 T N 0.112 114.484 114.554 -0.304 0.000 2.770 284 T HA -0.084 4.267 4.350 0.003 0.000 0.263 284 T C 1.996 176.549 174.700 -0.245 0.000 1.039 284 T CA 0.981 62.918 62.100 -0.271 0.000 1.142 284 T CB -0.155 68.583 68.868 -0.216 0.000 0.868 284 T HN 0.179 nan 8.240 nan 0.000 0.435 285 L N -0.228 120.770 121.223 -0.374 0.000 2.012 285 L HA -0.091 4.251 4.340 0.003 0.000 0.210 285 L C 2.266 179.056 176.870 -0.134 0.000 1.073 285 L CA 1.624 56.270 54.840 -0.323 0.000 0.748 285 L CB -0.526 41.250 42.059 -0.472 0.000 0.891 285 L HN 0.236 nan 8.230 nan 0.000 0.431 286 F N 0.552 120.374 119.950 -0.214 0.000 2.293 286 F HA -0.198 4.330 4.527 0.002 0.000 0.297 286 F C 2.837 178.590 175.800 -0.079 0.000 1.089 286 F CA 1.144 59.083 58.000 -0.103 0.000 1.377 286 F CB 0.022 38.973 39.000 -0.082 0.000 1.051 286 F HN 0.130 nan 8.300 nan 0.000 0.511 287 S N -0.468 115.208 115.700 -0.040 0.000 2.356 287 S HA -0.184 4.288 4.470 0.003 0.000 0.223 287 S C 2.000 176.519 174.600 -0.135 0.000 1.032 287 S CA 1.531 59.687 58.200 -0.074 0.000 1.005 287 S CB -1.244 61.927 63.200 -0.048 0.000 0.867 287 S HN 0.169 nan 8.310 nan 0.000 0.449 288 V N 2.985 122.799 119.914 -0.167 0.000 2.255 288 V HA -0.165 3.957 4.120 0.003 0.000 0.247 288 V C 3.231 179.171 176.094 -0.256 0.000 1.051 288 V CA 1.866 64.036 62.300 -0.217 0.000 1.018 288 V CB -1.669 29.988 31.823 -0.277 0.000 0.641 288 V HN 0.699 nan 8.190 nan 0.000 0.445 289 A N 0.004 122.657 122.820 -0.278 0.000 1.908 289 A HA -0.174 4.148 4.320 0.003 0.000 0.218 289 A C 2.441 179.960 177.584 -0.107 0.000 1.181 289 A CA 2.325 54.243 52.037 -0.198 0.000 0.627 289 A CB -0.920 17.937 19.000 -0.237 0.000 0.818 289 A HN 0.619 nan 8.150 nan 0.000 0.445 290 A N -0.458 122.178 122.820 -0.306 0.000 1.940 290 A HA -0.207 4.115 4.320 0.003 0.000 0.219 290 A C 2.254 179.836 177.584 -0.003 0.000 1.176 290 A CA 1.738 53.662 52.037 -0.187 0.000 0.631 290 A CB -0.470 18.401 19.000 -0.215 0.000 0.814 290 A HN 0.567 nan 8.150 nan 0.000 0.446 291 R N -0.765 119.720 120.500 -0.026 0.000 2.075 291 R HA -0.023 4.319 4.340 0.003 0.000 0.232 291 R C 2.085 178.434 176.300 0.082 0.000 1.126 291 R CA 1.423 57.535 56.100 0.020 0.000 0.963 291 R CB -0.498 29.792 30.300 -0.017 0.000 0.858 291 R HN 0.534 nan 8.270 nan 0.000 0.435 292 L N -0.801 120.458 121.223 0.060 0.000 2.042 292 L HA -0.233 4.109 4.340 0.003 0.000 0.210 292 L C 1.941 178.994 176.870 0.305 0.000 1.076 292 L CA 1.421 56.326 54.840 0.109 0.000 0.749 292 L CB -0.432 41.600 42.059 -0.045 0.000 0.893 292 L HN 0.217 nan 8.230 nan 0.000 0.432 293 Y N -0.233 120.199 120.300 0.220 0.000 2.571 293 Y HA -0.111 4.440 4.550 0.002 0.000 0.294 293 Y C 2.187 178.084 175.900 -0.005 0.000 1.141 293 Y CA 0.907 59.060 58.100 0.088 0.000 1.308 293 Y CB -0.129 38.312 38.460 -0.032 0.000 1.002 293 Y HN 0.060 nan 8.280 nan 0.000 0.551 294 K N -0.845 119.642 120.400 0.145 0.000 2.404 294 K HA -0.043 4.279 4.320 0.003 0.000 0.194 294 K C 0.287 176.924 176.600 0.062 0.000 1.023 294 K CA -0.064 56.260 56.287 0.062 0.000 1.094 294 K CB 0.041 32.571 32.500 0.051 0.000 0.841 294 K HN 0.172 nan 8.250 nan 0.000 0.523 295 H N 1.340 120.457 119.070 0.078 0.000 2.764 295 H HA 0.033 4.591 4.556 0.003 0.000 0.341 295 H C -1.903 173.456 175.328 0.051 0.000 1.072 295 H CA -1.531 54.574 56.048 0.095 0.000 1.444 295 H CB 1.523 31.390 29.762 0.175 0.000 1.458 295 H HN -0.095 nan 8.280 nan 0.000 0.572 296 P HA -0.172 nan 4.420 nan 0.000 0.221 296 P C 1.441 178.760 177.300 0.031 0.000 1.145 296 P CA 1.504 64.527 63.100 -0.129 0.000 0.795 296 P CB 0.066 31.651 31.700 -0.191 0.000 0.775 297 S N -0.914 114.957 115.700 0.284 0.000 2.469 297 S HA -0.119 4.353 4.470 0.003 0.000 0.238 297 S C 1.868 176.524 174.600 0.094 0.000 0.998 297 S CA 0.518 58.867 58.200 0.248 0.000 0.957 297 S CB -1.498 61.916 63.200 0.357 0.000 0.764 297 S HN 0.148 nan 8.310 nan 0.000 0.514 298 I N 0.968 121.507 120.570 -0.051 0.000 3.001 298 I HA -0.027 4.144 4.170 0.003 0.000 0.268 298 I C 0.394 176.343 176.117 -0.280 0.000 1.267 298 I CA 0.307 61.352 61.300 -0.424 0.000 1.472 298 I CB -0.158 37.310 38.000 -0.886 0.000 1.089 298 I HN 0.112 nan 8.210 nan 0.000 0.468 299 R N 1.216 121.621 120.500 -0.159 0.000 3.953 299 R HA -0.190 4.151 4.340 0.003 0.000 0.340 299 R C -0.828 175.376 176.300 -0.160 0.000 1.195 299 R CA 0.539 56.563 56.100 -0.127 0.000 0.929 299 R CB -3.155 27.089 30.300 -0.093 0.000 1.402 299 R HN 0.495 nan 8.270 nan 0.000 0.540 300 N N -0.727 117.846 118.700 -0.211 0.000 2.494 300 N HA 0.156 4.897 4.740 0.003 0.000 0.270 300 N C -1.153 174.206 175.510 -0.252 0.000 1.285 300 N CA -0.467 52.447 53.050 -0.227 0.000 0.812 300 N CB 2.177 40.509 38.487 -0.259 0.000 1.557 300 N HN 0.030 nan 8.380 nan 0.000 0.487 301 S N 0.925 116.451 115.700 -0.290 0.000 2.404 301 S HA 0.495 4.967 4.470 0.003 0.000 0.309 301 S C -0.839 173.570 174.600 -0.318 0.000 1.076 301 S CA -0.386 57.593 58.200 -0.369 0.000 1.095 301 S CB -0.309 62.479 63.200 -0.686 0.000 0.972 301 S HN 0.260 nan 8.310 nan 0.000 0.484 302 V N 4.721 124.498 119.914 -0.228 0.000 2.525 302 V HA 0.479 4.600 4.120 0.003 0.000 0.299 302 V C -0.203 175.843 176.094 -0.080 0.000 1.034 302 V CA -0.680 61.525 62.300 -0.160 0.000 0.863 302 V CB 1.960 33.682 31.823 -0.169 0.000 0.999 302 V HN 0.814 nan 8.190 nan 0.000 0.423 303 S N 5.735 121.386 115.700 -0.081 0.000 2.601 303 S HA 0.579 5.051 4.470 0.003 0.000 0.312 303 S C -0.294 174.372 174.600 0.111 0.000 1.107 303 S CA -0.474 57.738 58.200 0.020 0.000 1.129 303 S CB 0.359 63.581 63.200 0.036 0.000 0.982 303 S HN 0.553 nan 8.310 nan 0.000 0.469 304 L N 4.981 126.245 121.223 0.068 0.000 2.361 304 L HA 0.437 4.779 4.340 0.003 0.000 0.278 304 L C 0.106 177.172 176.870 0.326 0.000 1.113 304 L CA -0.490 54.432 54.840 0.137 0.000 0.849 304 L CB 0.161 42.096 42.059 -0.207 0.000 1.155 304 L HN 0.347 nan 8.230 nan 0.000 0.452 305 V N 1.727 121.878 119.914 0.394 0.000 2.823 305 V HA 0.623 4.744 4.120 0.003 0.000 0.312 305 V C -0.236 175.975 176.094 0.196 0.000 1.072 305 V CA -0.820 61.673 62.300 0.321 0.000 0.937 305 V CB 2.102 34.065 31.823 0.234 0.000 1.013 305 V HN 0.334 nan 8.190 nan 0.000 0.430 306 V N 4.002 123.958 119.914 0.070 0.000 2.407 306 V HA 0.399 4.520 4.120 0.003 0.000 0.278 306 V C 0.994 177.077 176.094 -0.018 0.000 1.037 306 V CA 0.397 62.636 62.300 -0.102 0.000 0.900 306 V CB 1.388 33.078 31.823 -0.221 0.000 0.983 306 V HN 1.120 nan 8.190 nan 0.000 0.459 307 V N 1.629 121.535 119.914 -0.013 0.000 3.605 307 V HA 0.515 4.636 4.120 0.003 0.000 0.284 307 V C 0.319 176.425 176.094 0.021 0.000 1.386 307 V CA 0.362 62.679 62.300 0.029 0.000 1.053 307 V CB -0.123 31.745 31.823 0.075 0.000 0.857 307 V HN 0.761 nan 8.190 nan 0.000 0.436 308 K N 0.431 120.813 120.400 -0.030 0.000 2.570 308 K HA 0.655 4.976 4.320 0.003 0.000 0.256 308 K C -1.977 174.574 176.600 -0.081 0.000 0.939 308 K CA -0.622 55.647 56.287 -0.030 0.000 0.833 308 K CB 2.477 34.974 32.500 -0.003 0.000 1.318 308 K HN 0.297 nan 8.250 nan 0.000 0.433 309 I N 4.877 125.421 120.570 -0.043 0.000 2.465 309 I HA 0.403 4.574 4.170 0.003 0.000 0.291 309 I C -0.836 175.283 176.117 0.003 0.000 1.014 309 I CA -0.896 60.378 61.300 -0.043 0.000 1.093 309 I CB 1.723 39.697 38.000 -0.043 0.000 1.267 309 I HN 0.366 nan 8.210 nan 0.000 0.431 310 L N 6.656 127.889 121.223 0.017 0.000 2.349 310 L HA 0.582 4.923 4.340 0.003 0.000 0.278 310 L C -0.771 176.121 176.870 0.035 0.000 0.996 310 L CA -0.870 54.005 54.840 0.060 0.000 0.825 310 L CB 2.043 44.167 42.059 0.108 0.000 1.243 310 L HN 0.276 nan 8.230 nan 0.000 0.412 311 V N 4.623 124.551 119.914 0.024 0.000 2.472 311 V HA 0.396 4.518 4.120 0.003 0.000 0.290 311 V C 0.154 176.202 176.094 -0.078 0.000 1.037 311 V CA -0.389 61.861 62.300 -0.082 0.000 0.908 311 V CB 2.200 33.915 31.823 -0.180 0.000 0.985 311 V HN 0.511 nan 8.190 nan 0.000 0.454 312 I N 4.018 124.499 120.570 -0.147 0.000 2.377 312 I HA 0.303 4.474 4.170 0.003 0.000 0.282 312 I C 0.744 176.794 176.117 -0.111 0.000 1.091 312 I CA -0.138 61.116 61.300 -0.077 0.000 1.207 312 I CB 0.303 38.233 38.000 -0.117 0.000 1.429 312 I HN 0.687 nan 8.210 nan 0.000 0.491 313 H N 1.399 120.487 119.070 0.029 0.000 2.470 313 H HA 0.023 4.581 4.556 0.003 0.000 0.289 313 H C 0.152 175.494 175.328 0.024 0.000 1.033 313 H CA 0.820 56.885 56.048 0.027 0.000 1.331 313 H CB 0.143 29.925 29.762 0.033 0.000 1.414 313 H HN 0.434 nan 8.280 nan 0.000 0.545 314 D N -0.017 120.466 120.400 0.139 0.000 2.453 314 D HA 0.010 4.652 4.640 0.003 0.000 0.238 314 D C 0.993 177.326 176.300 0.055 0.000 1.088 314 D CA -0.253 53.803 54.000 0.093 0.000 0.854 314 D CB 0.838 41.702 40.800 0.106 0.000 1.076 314 D HN 0.039 nan 8.370 nan 0.000 0.533 315 E N 2.687 122.902 120.200 0.026 0.000 2.147 315 E HA -0.280 4.072 4.350 0.003 0.000 0.199 315 E C 1.065 177.667 176.600 0.003 0.000 1.005 315 E CA 1.536 57.931 56.400 -0.008 0.000 0.810 315 E CB 0.281 29.975 29.700 -0.010 0.000 0.736 315 E HN 0.677 nan 8.360 nan 0.000 0.460 316 Q N -0.224 119.601 119.800 0.040 0.000 2.181 316 Q HA -0.117 4.224 4.340 0.003 0.000 0.205 316 Q C 1.827 177.901 176.000 0.123 0.000 0.980 316 Q CA 1.061 56.906 55.803 0.069 0.000 0.862 316 Q CB -0.050 28.731 28.738 0.071 0.000 0.905 316 Q HN 0.210 nan 8.270 nan 0.000 0.429 317 K N 0.046 120.531 120.400 0.142 0.000 2.505 317 K HA 0.071 4.393 4.320 0.003 0.000 0.192 317 K C 0.599 177.400 176.600 0.336 0.000 1.025 317 K CA 0.105 56.545 56.287 0.255 0.000 1.086 317 K CB 0.538 33.174 32.500 0.227 0.000 0.840 317 K HN 0.088 nan 8.250 nan 0.000 0.514 318 G N 1.793 110.616 108.800 0.037 0.000 3.108 318 G HA2 0.397 4.358 3.960 0.003 0.000 0.268 318 G HA3 0.397 4.358 3.960 0.003 0.000 0.268 318 G C -2.900 171.594 174.900 -0.676 0.000 1.361 318 G CA -1.206 43.584 45.100 -0.516 0.000 1.047 318 G HN -0.178 nan 8.290 nan 0.000 0.540 319 P HA 0.276 nan 4.420 nan 0.000 0.276 319 P C -0.756 176.420 177.300 -0.207 0.000 1.252 319 P CA -0.447 62.399 63.100 -0.422 0.000 0.802 319 P CB 1.335 32.854 31.700 -0.301 0.000 1.035 320 E N 0.970 121.124 120.200 -0.077 0.000 2.220 320 E HA 0.199 4.550 4.350 0.003 0.000 0.272 320 E C -0.970 175.591 176.600 -0.064 0.000 1.099 320 E CA -0.113 56.256 56.400 -0.053 0.000 0.907 320 E CB -0.471 29.222 29.700 -0.011 0.000 1.022 320 E HN 0.077 nan 8.360 nan 0.000 0.428 321 V N 4.909 124.772 119.914 -0.085 0.000 2.407 321 V HA 0.510 4.631 4.120 0.003 0.000 0.278 321 V C 0.481 176.540 176.094 -0.059 0.000 1.037 321 V CA -0.414 61.834 62.300 -0.087 0.000 0.900 321 V CB 1.282 33.033 31.823 -0.119 0.000 0.983 321 V HN 0.798 nan 8.190 nan 0.000 0.459 322 T N 1.746 116.271 114.554 -0.049 0.000 2.778 322 T HA 0.319 4.670 4.350 0.003 0.000 0.293 322 T C 1.093 175.773 174.700 -0.035 0.000 1.144 322 T CA 0.270 62.349 62.100 -0.035 0.000 1.010 322 T CB 1.949 70.805 68.868 -0.021 0.000 1.325 322 T HN 0.775 nan 8.240 nan 0.000 0.515 323 S N 1.368 117.053 115.700 -0.026 0.000 2.461 323 S HA 0.029 4.500 4.470 0.003 0.000 0.228 323 S C 0.873 175.461 174.600 -0.020 0.000 1.005 323 S CA 0.295 58.481 58.200 -0.025 0.000 0.942 323 S CB -0.498 62.691 63.200 -0.018 0.000 0.776 323 S HN 0.634 nan 8.310 nan 0.000 0.514 324 N N 2.129 120.820 118.700 -0.015 0.000 2.416 324 N HA 0.369 5.111 4.740 0.003 0.000 0.271 324 N C 0.929 176.433 175.510 -0.011 0.000 1.245 324 N CA 0.480 53.524 53.050 -0.009 0.000 0.940 324 N CB 0.915 39.400 38.487 -0.004 0.000 1.175 324 N HN 0.282 nan 8.380 nan 0.000 0.483 325 A N 4.240 127.054 122.820 -0.010 0.000 1.902 325 A HA -0.049 4.272 4.320 0.003 0.000 0.217 325 A C 1.973 179.556 177.584 -0.002 0.000 1.181 325 A CA 1.746 53.775 52.037 -0.012 0.000 0.623 325 A CB -0.828 18.168 19.000 -0.006 0.000 0.818 325 A HN 0.723 nan 8.150 nan 0.000 0.443 326 A N -1.227 121.596 122.820 0.005 0.000 2.016 326 A HA 0.193 4.515 4.320 0.003 0.000 0.217 326 A C 2.044 179.641 177.584 0.021 0.000 1.162 326 A CA 1.392 53.437 52.037 0.013 0.000 0.662 326 A CB -0.375 18.630 19.000 0.009 0.000 0.812 326 A HN 0.523 nan 8.150 nan 0.000 0.450 327 L N -0.679 120.554 121.223 0.016 0.000 2.068 327 L HA -0.015 4.326 4.340 0.003 0.000 0.204 327 L C 2.426 179.314 176.870 0.029 0.000 1.076 327 L CA 2.563 57.416 54.840 0.022 0.000 0.753 327 L CB -0.997 41.070 42.059 0.014 0.000 0.910 327 L HN 0.308 nan 8.230 nan 0.000 0.439 328 T N 0.225 114.786 114.554 0.012 0.000 2.685 328 T HA -0.249 4.102 4.350 0.003 0.000 0.268 328 T C 1.786 176.517 174.700 0.052 0.000 1.034 328 T CA 2.056 64.159 62.100 0.004 0.000 1.149 328 T CB -0.461 68.383 68.868 -0.040 0.000 0.860 328 T HN 0.302 nan 8.240 nan 0.000 0.449 329 L N 0.882 122.139 121.223 0.057 0.000 2.093 329 L HA 0.094 4.436 4.340 0.003 0.000 0.208 329 L C 2.463 179.425 176.870 0.152 0.000 1.085 329 L CA 1.703 56.616 54.840 0.121 0.000 0.755 329 L CB -0.476 41.627 42.059 0.074 0.000 0.904 329 L HN 0.045 nan 8.230 nan 0.000 0.435 330 R N -0.668 119.888 120.500 0.094 0.000 2.075 330 R HA -0.144 4.198 4.340 0.003 0.000 0.232 330 R C 2.054 178.416 176.300 0.102 0.000 1.126 330 R CA 1.451 57.600 56.100 0.081 0.000 0.963 330 R CB -0.192 30.139 30.300 0.052 0.000 0.858 330 R HN 0.446 nan 8.270 nan 0.000 0.435 331 N N 0.387 119.151 118.700 0.106 0.000 2.094 331 N HA -0.231 4.511 4.740 0.003 0.000 0.191 331 N C 1.461 177.092 175.510 0.200 0.000 1.023 331 N CA 1.527 54.651 53.050 0.122 0.000 0.857 331 N CB -0.523 38.010 38.487 0.077 0.000 1.013 331 N HN 0.247 nan 8.380 nan 0.000 0.426 332 F N 0.581 120.559 119.950 0.046 0.000 2.113 332 F HA -0.163 4.365 4.527 0.002 0.000 0.297 332 F C 2.597 178.513 175.800 0.194 0.000 1.103 332 F CA 0.961 59.012 58.000 0.086 0.000 1.248 332 F CB -0.376 38.623 39.000 -0.002 0.000 0.999 332 F HN 0.048 nan 8.300 nan 0.000 0.475 333 c N 1.353 119.948 118.600 -0.007 0.000 2.425 333 c HA -0.155 4.417 4.570 0.003 0.000 0.277 333 c C 2.690 176.741 174.090 -0.066 0.000 1.280 333 c CA 1.446 57.699 56.329 -0.127 0.000 1.744 333 c CB -1.593 40.917 42.510 0.000 0.000 1.989 333 c HN 0.549 nan 8.230 nan 0.000 0.491 334 N N -0.378 118.339 118.700 0.029 0.000 2.058 334 N HA -0.176 4.566 4.740 0.003 0.000 0.191 334 N C 1.441 177.001 175.510 0.082 0.000 1.037 334 N CA 1.786 54.867 53.050 0.052 0.000 0.848 334 N CB -0.804 37.732 38.487 0.082 0.000 1.021 334 N HN 0.863 nan 8.380 nan 0.000 0.422 335 W N 2.723 123.993 121.300 -0.049 0.000 2.363 335 W HA -0.237 4.426 4.660 0.004 0.000 0.296 335 W C 2.297 178.841 176.519 0.042 0.000 1.212 335 W CA 2.083 59.435 57.345 0.011 0.000 1.260 335 W CB -0.100 29.384 29.460 0.041 0.000 1.131 335 W HN 0.199 nan 8.180 nan 0.000 0.530 336 Q N 0.724 120.503 119.800 -0.035 0.000 2.224 336 Q HA -0.156 4.186 4.340 0.003 0.000 0.203 336 Q C 1.804 177.738 176.000 -0.109 0.000 0.970 336 Q CA 1.916 57.580 55.803 -0.233 0.000 0.865 336 Q CB -0.831 27.710 28.738 -0.328 0.000 0.922 336 Q HN 0.249 nan 8.270 nan 0.000 0.445 337 K N 0.845 121.182 120.400 -0.104 0.000 2.052 337 K HA -0.316 4.005 4.320 0.003 0.000 0.215 337 K C 2.197 178.712 176.600 -0.142 0.000 1.053 337 K CA 2.002 58.231 56.287 -0.097 0.000 0.934 337 K CB -0.359 32.093 32.500 -0.079 0.000 0.717 337 K HN 0.609 nan 8.250 nan 0.000 0.450 338 Q N 0.542 120.213 119.800 -0.215 0.000 2.368 338 Q HA -0.196 4.146 4.340 0.003 0.000 0.210 338 Q C 0.909 176.620 176.000 -0.481 0.000 0.982 338 Q CA 1.420 57.015 55.803 -0.347 0.000 0.884 338 Q CB 0.028 28.491 28.738 -0.458 0.000 0.933 338 Q HN 0.539 nan 8.270 nan 0.000 0.460 339 H N -0.541 118.372 119.070 -0.261 0.000 2.549 339 H HA 0.218 4.775 4.556 0.003 0.000 0.279 339 H C -0.302 175.028 175.328 0.003 0.000 1.018 339 H CA -0.192 55.765 56.048 -0.150 0.000 1.175 339 H CB 0.491 30.091 29.762 -0.269 0.000 1.485 339 H HN 0.123 nan 8.280 nan 0.000 0.543 340 N N 2.018 120.664 118.700 -0.089 0.000 2.446 340 N HA 0.202 4.944 4.740 0.003 0.000 0.265 340 N C -2.651 172.747 175.510 -0.186 0.000 0.975 340 N CA -1.956 50.866 53.050 -0.380 0.000 0.928 340 N CB 1.643 39.657 38.487 -0.788 0.000 1.160 340 N HN -0.085 nan 8.380 nan 0.000 0.495 341 P HA 0.089 nan 4.420 nan 0.000 0.267 341 P C -1.942 175.396 177.300 0.064 0.000 1.201 341 P CA -0.698 62.398 63.100 -0.007 0.000 0.775 341 P CB 0.479 32.194 31.700 0.024 0.000 0.854 342 P HA 0.019 nan 4.420 nan 0.000 0.230 342 P C 0.315 177.492 177.300 -0.206 0.000 1.168 342 P CA 0.785 63.839 63.100 -0.076 0.000 0.793 342 P CB 0.382 32.039 31.700 -0.072 0.000 0.851 343 S N -0.205 115.354 115.700 -0.235 0.000 2.578 343 S HA 0.204 4.675 4.470 0.003 0.000 0.283 343 S C 0.879 175.135 174.600 -0.574 0.000 1.195 343 S CA -0.513 57.496 58.200 -0.319 0.000 1.050 343 S CB 0.371 63.467 63.200 -0.174 0.000 1.012 343 S HN -0.154 nan 8.310 nan 0.000 0.511 344 D N 2.480 122.515 120.400 -0.608 0.000 2.371 344 D HA 0.004 4.646 4.640 0.003 0.000 0.221 344 D C 2.231 178.446 176.300 -0.141 0.000 0.986 344 D CA 0.635 54.366 54.000 -0.449 0.000 0.899 344 D CB 0.094 40.758 40.800 -0.226 0.000 0.902 344 D HN 0.647 nan 8.370 nan 0.000 0.530 345 R N 0.882 121.301 120.500 -0.135 0.000 2.115 345 R HA -0.089 4.252 4.340 0.003 0.000 0.230 345 R C 1.166 177.444 176.300 -0.036 0.000 1.111 345 R CA 1.110 57.169 56.100 -0.069 0.000 0.976 345 R CB -1.121 29.138 30.300 -0.069 0.000 0.870 345 R HN 0.207 nan 8.270 nan 0.000 0.445 346 D N 0.015 120.396 120.400 -0.032 0.000 2.417 346 D HA 0.275 4.917 4.640 0.003 0.000 0.250 346 D C 1.302 177.630 176.300 0.047 0.000 1.166 346 D CA 0.522 54.528 54.000 0.009 0.000 0.881 346 D CB 1.432 42.242 40.800 0.016 0.000 1.164 346 D HN 0.277 nan 8.370 nan 0.000 0.467 347 A N 4.789 127.629 122.820 0.035 0.000 1.986 347 A HA -0.209 4.113 4.320 0.003 0.000 0.220 347 A C 1.684 179.309 177.584 0.069 0.000 1.171 347 A CA 1.362 53.424 52.037 0.042 0.000 0.640 347 A CB -0.206 18.809 19.000 0.026 0.000 0.811 347 A HN 0.762 nan 8.150 nan 0.000 0.451 348 E N -1.204 119.043 120.200 0.078 0.000 2.489 348 E HA 0.005 4.356 4.350 0.003 0.000 0.193 348 E C -0.031 176.646 176.600 0.129 0.000 1.057 348 E CA -0.252 56.212 56.400 0.106 0.000 0.866 348 E CB -0.106 29.651 29.700 0.096 0.000 0.916 348 E HN 0.825 nan 8.360 nan 0.000 0.500 349 H N 0.749 119.817 119.070 -0.002 0.000 2.803 349 H HA 0.029 4.587 4.556 0.003 0.000 0.330 349 H C -0.846 174.468 175.328 -0.023 0.000 1.057 349 H CA -0.164 55.819 56.048 -0.108 0.000 1.458 349 H CB 0.130 29.818 29.762 -0.123 0.000 1.470 349 H HN -0.057 nan 8.280 nan 0.000 0.560 350 Y N 1.875 121.804 120.300 -0.619 0.000 2.429 350 Y HA 0.322 4.874 4.550 0.003 0.000 0.342 350 Y C 0.181 175.859 175.900 -0.369 0.000 1.004 350 Y CA -1.291 56.616 58.100 -0.323 0.000 1.075 350 Y CB 1.124 39.471 38.460 -0.188 0.000 1.214 350 Y HN 0.519 nan 8.280 nan 0.000 0.455 351 D N 0.696 121.122 120.400 0.044 0.000 2.323 351 D HA 0.027 4.669 4.640 0.003 0.000 0.209 351 D C 0.053 176.397 176.300 0.073 0.000 0.973 351 D CA 1.009 55.043 54.000 0.057 0.000 0.874 351 D CB 0.641 41.498 40.800 0.094 0.000 0.930 351 D HN 0.589 nan 8.370 nan 0.000 0.521 352 T N -0.610 114.025 114.554 0.134 0.000 2.942 352 T HA 0.569 4.921 4.350 0.003 0.000 0.327 352 T C -1.953 172.790 174.700 0.071 0.000 1.360 352 T CA -0.629 61.526 62.100 0.091 0.000 1.055 352 T CB 1.814 70.684 68.868 0.004 0.000 1.261 352 T HN -0.036 nan 8.240 nan 0.000 0.485 353 A N 3.511 126.369 122.820 0.063 0.000 2.365 353 A HA 0.921 5.243 4.320 0.003 0.000 0.318 353 A C -1.142 176.593 177.584 0.252 0.000 1.091 353 A CA -0.645 51.418 52.037 0.043 0.000 0.763 353 A CB 0.818 19.790 19.000 -0.046 0.000 1.248 353 A HN 0.784 nan 8.150 nan 0.000 0.442 354 I N 2.240 122.933 120.570 0.204 0.000 2.512 354 I HA 0.300 4.471 4.170 0.003 0.000 0.287 354 I C -1.158 174.762 176.117 -0.328 0.000 1.069 354 I CA -0.618 60.651 61.300 -0.050 0.000 1.056 354 I CB 1.954 39.882 38.000 -0.121 0.000 1.229 354 I HN 0.551 nan 8.210 nan 0.000 0.429 355 L N 7.022 127.719 121.223 -0.878 0.000 2.275 355 L HA 0.588 4.929 4.340 0.003 0.000 0.288 355 L C -1.338 175.044 176.870 -0.812 0.000 1.046 355 L CA 0.181 54.431 54.840 -0.983 0.000 0.805 355 L CB 0.649 41.721 42.059 -1.646 0.000 1.193 355 L HN 0.253 nan 8.230 nan 0.000 0.426 356 F N 3.338 123.113 119.950 -0.291 0.000 2.427 356 F HA 0.597 5.126 4.527 0.004 0.000 0.346 356 F C 0.648 176.337 175.800 -0.186 0.000 1.120 356 F CA -0.365 57.521 58.000 -0.190 0.000 1.033 356 F CB 1.885 40.812 39.000 -0.121 0.000 1.126 356 F HN 0.490 nan 8.300 nan 0.000 0.462 357 T N 2.531 117.056 114.554 -0.049 0.000 2.907 357 T HA 0.371 4.723 4.350 0.003 0.000 0.292 357 T C 0.940 175.612 174.700 -0.047 0.000 1.043 357 T CA -0.774 61.289 62.100 -0.063 0.000 1.003 357 T CB 1.221 70.017 68.868 -0.121 0.000 1.084 357 T HN 0.583 nan 8.240 nan 0.000 0.483 358 R N 1.391 121.850 120.500 -0.068 0.000 2.275 358 R HA 0.059 4.401 4.340 0.003 0.000 0.199 358 R C 0.719 176.956 176.300 -0.105 0.000 0.989 358 R CA 0.071 56.097 56.100 -0.123 0.000 1.016 358 R CB -0.521 29.667 30.300 -0.187 0.000 0.918 358 R HN 0.599 nan 8.270 nan 0.000 0.473 359 Q N 2.467 122.217 119.800 -0.083 0.000 2.263 359 Q HA -0.086 4.255 4.340 0.003 0.000 0.289 359 Q C -0.639 175.321 176.000 -0.066 0.000 1.061 359 Q CA 0.282 56.043 55.803 -0.070 0.000 0.927 359 Q CB 0.408 29.105 28.738 -0.068 0.000 1.154 359 Q HN -0.103 nan 8.270 nan 0.000 0.378 360 D N 4.260 124.627 120.400 -0.055 0.000 2.363 360 D HA 0.075 4.717 4.640 0.003 0.000 0.263 360 D C -0.708 175.569 176.300 -0.037 0.000 1.258 360 D CA 0.136 54.110 54.000 -0.044 0.000 0.907 360 D CB 0.230 41.010 40.800 -0.033 0.000 1.107 360 D HN 0.576 nan 8.370 nan 0.000 0.495 361 L N 3.309 124.510 121.223 -0.037 0.000 2.350 361 L HA 0.349 4.691 4.340 0.003 0.000 0.275 361 L C -0.083 176.776 176.870 -0.019 0.000 1.099 361 L CA -0.743 54.078 54.840 -0.032 0.000 0.808 361 L CB 1.252 43.289 42.059 -0.037 0.000 1.149 361 L HN 0.405 nan 8.230 nan 0.000 0.442 362 c N 1.860 120.452 118.600 -0.014 0.000 2.498 362 c HA 0.659 5.231 4.570 0.003 0.000 0.316 362 c C 0.941 175.030 174.090 -0.001 0.000 1.209 362 c CA -0.900 55.425 56.329 -0.006 0.000 1.518 362 c CB 0.843 43.350 42.510 -0.006 0.000 2.147 362 c HN 0.974 nan 8.230 nan 0.000 0.483 363 G N 1.403 110.206 108.800 0.005 0.000 2.485 363 G HA2 0.367 4.329 3.960 0.003 0.000 0.260 363 G HA3 0.367 4.329 3.960 0.003 0.000 0.260 363 G C 0.766 175.671 174.900 0.007 0.000 1.459 363 G CA 0.129 45.234 45.100 0.009 0.000 1.060 363 G HN 0.890 nan 8.290 nan 0.000 0.546 364 S N -0.955 114.750 115.700 0.010 0.000 2.710 364 S HA 0.172 4.644 4.470 0.003 0.000 0.224 364 S C 0.894 175.498 174.600 0.008 0.000 0.948 364 S CA 0.474 58.679 58.200 0.008 0.000 0.949 364 S CB 0.233 63.438 63.200 0.008 0.000 0.778 364 S HN 0.555 nan 8.310 nan 0.000 0.498 365 Q N 1.022 120.827 119.800 0.008 0.000 2.093 365 Q HA 0.253 4.595 4.340 0.003 0.000 0.159 365 Q C 0.561 176.564 176.000 0.005 0.000 0.589 365 Q CA 0.704 56.511 55.803 0.007 0.000 0.849 365 Q CB -0.184 28.559 28.738 0.009 0.000 1.103 365 Q HN 0.444 nan 8.270 nan 0.000 0.346 366 T N -2.341 112.216 114.554 0.005 0.000 2.926 366 T HA 0.529 4.881 4.350 0.003 0.000 0.289 366 T C 0.072 174.773 174.700 0.002 0.000 1.054 366 T CA -0.750 61.352 62.100 0.003 0.000 1.015 366 T CB 1.484 70.353 68.868 0.002 0.000 1.167 366 T HN 0.333 nan 8.240 nan 0.000 0.526 367 c N 1.498 120.098 118.600 0.001 0.000 2.480 367 c HA 0.282 4.854 4.570 0.003 0.000 0.317 367 c C 1.546 175.635 174.090 -0.001 0.000 1.300 367 c CA -0.486 55.842 56.329 -0.002 0.000 1.706 367 c CB -1.898 40.609 42.510 -0.004 0.000 1.840 367 c HN 0.828 nan 8.230 nan 0.000 0.596 368 D N 1.022 121.423 120.400 0.001 0.000 2.312 368 D HA -0.045 4.596 4.640 0.003 0.000 0.211 368 D C 0.971 177.274 176.300 0.004 0.000 0.964 368 D CA 0.762 54.763 54.000 0.003 0.000 0.877 368 D CB -0.185 40.615 40.800 -0.001 0.000 0.924 368 D HN 0.407 nan 8.370 nan 0.000 0.515 369 T N 1.240 115.796 114.554 0.004 0.000 2.891 369 T HA -0.009 4.343 4.350 0.003 0.000 0.296 369 T C 1.624 176.323 174.700 -0.001 0.000 1.025 369 T CA 0.295 62.398 62.100 0.005 0.000 1.149 369 T CB 0.877 69.750 68.868 0.007 0.000 1.007 369 T HN 0.056 nan 8.240 nan 0.000 0.528 370 L N 1.746 122.967 121.223 -0.003 0.000 2.609 370 L HA 0.407 4.749 4.340 0.003 0.000 0.230 370 L C 1.340 178.200 176.870 -0.016 0.000 1.087 370 L CA -0.052 54.782 54.840 -0.011 0.000 0.874 370 L CB 0.146 42.199 42.059 -0.009 0.000 1.114 370 L HN 0.847 nan 8.230 nan 0.000 0.488 371 G N -0.398 108.405 108.800 0.004 0.000 2.559 371 G HA2 0.558 4.520 3.960 0.003 0.000 0.291 371 G HA3 0.558 4.520 3.960 0.003 0.000 0.291 371 G C -1.864 173.072 174.900 0.060 0.000 1.424 371 G CA -0.408 44.698 45.100 0.010 0.000 0.786 371 G HN -0.183 nan 8.290 nan 0.000 0.485 372 M N -0.086 119.546 119.600 0.054 0.000 2.465 372 M HA 0.695 5.176 4.480 0.003 0.000 0.284 372 M C -1.382 174.973 176.300 0.090 0.000 1.212 372 M CA -0.612 54.739 55.300 0.086 0.000 0.910 372 M CB 2.260 34.883 32.600 0.039 0.000 1.725 372 M HN 1.419 nan 8.290 nan 0.000 0.477 373 A N 2.199 125.088 122.820 0.114 0.000 2.587 373 A HA 0.736 5.058 4.320 0.003 0.000 0.293 373 A C -1.831 175.752 177.584 -0.002 0.000 1.087 373 A CA -0.767 51.323 52.037 0.088 0.000 0.692 373 A CB 1.610 20.706 19.000 0.159 0.000 1.291 373 A HN 0.724 nan 8.150 nan 0.000 0.407 374 D N 0.288 120.687 120.400 -0.001 0.000 2.312 374 D HA 0.459 5.101 4.640 0.003 0.000 0.248 374 D C -0.341 175.933 176.300 -0.043 0.000 1.086 374 D CA 0.132 54.108 54.000 -0.041 0.000 0.948 374 D CB 1.751 42.542 40.800 -0.015 0.000 1.162 374 D HN 0.200 nan 8.370 nan 0.000 0.446 375 V N 0.713 120.583 119.914 -0.074 0.000 2.383 375 V HA 0.503 4.625 4.120 0.003 0.000 0.275 375 V C 1.133 177.191 176.094 -0.061 0.000 1.036 375 V CA -0.147 62.111 62.300 -0.070 0.000 0.889 375 V CB 0.796 32.561 31.823 -0.097 0.000 0.985 375 V HN 0.878 nan 8.190 nan 0.000 0.459 376 G N 3.917 112.633 108.800 -0.139 0.000 2.149 376 G HA2 -0.248 3.713 3.960 0.003 0.000 0.235 376 G HA3 -0.248 3.713 3.960 0.003 0.000 0.235 376 G C 0.603 175.564 174.900 0.102 0.000 1.018 376 G CA 0.451 45.459 45.100 -0.155 0.000 0.728 376 G HN 1.136 nan 8.290 nan 0.000 0.508 377 T N -3.147 111.409 114.554 0.003 0.000 3.122 377 T HA 0.347 4.699 4.350 0.003 0.000 0.250 377 T C 2.063 176.794 174.700 0.052 0.000 1.067 377 T CA 1.064 63.191 62.100 0.046 0.000 0.966 377 T CB 0.950 69.821 68.868 0.005 0.000 1.002 377 T HN 0.770 nan 8.240 nan 0.000 0.542 378 V N 0.544 120.489 119.914 0.051 0.000 2.568 378 V HA -0.078 4.044 4.120 0.003 0.000 0.253 378 V C 1.809 177.915 176.094 0.021 0.000 1.072 378 V CA 1.429 63.687 62.300 -0.070 0.000 1.084 378 V CB -0.597 31.033 31.823 -0.322 0.000 0.676 378 V HN 0.795 nan 8.190 nan 0.000 0.469 379 c N 0.212 118.871 118.600 0.097 0.000 2.994 379 c HA 0.336 4.907 4.570 0.003 0.000 0.284 379 c C 0.373 174.503 174.090 0.067 0.000 1.404 379 c CA -0.657 55.723 56.329 0.085 0.000 1.775 379 c CB -0.897 41.670 42.510 0.095 0.000 2.458 379 c HN 0.625 nan 8.230 nan 0.000 0.593 380 D N 1.056 121.490 120.400 0.056 0.000 2.454 380 D HA 0.269 4.911 4.640 0.003 0.000 0.225 380 D C -1.685 174.628 176.300 0.023 0.000 1.081 380 D CA -1.970 52.053 54.000 0.037 0.000 0.864 380 D CB 1.478 42.299 40.800 0.035 0.000 1.040 380 D HN 0.008 nan 8.370 nan 0.000 0.517 381 P HA -0.140 nan 4.420 nan 0.000 0.218 381 P C 1.079 178.368 177.300 -0.019 0.000 1.146 381 P CA 1.043 64.136 63.100 -0.011 0.000 0.813 381 P CB 0.212 31.904 31.700 -0.014 0.000 0.778 382 S N -1.934 113.759 115.700 -0.011 0.000 2.528 382 S HA 0.107 4.579 4.470 0.003 0.000 0.219 382 S C 1.580 176.175 174.600 -0.008 0.000 0.985 382 S CA 0.166 58.358 58.200 -0.015 0.000 0.914 382 S CB -0.311 62.883 63.200 -0.010 0.000 0.776 382 S HN 0.127 nan 8.310 nan 0.000 0.526 383 R N 0.157 120.657 120.500 0.001 0.000 2.544 383 R HA 0.295 4.637 4.340 0.003 0.000 0.303 383 R C 0.113 176.421 176.300 0.013 0.000 0.939 383 R CA 0.116 56.221 56.100 0.008 0.000 1.102 383 R CB 0.388 30.695 30.300 0.012 0.000 1.440 383 R HN 0.276 nan 8.270 nan 0.000 0.532 384 S N 1.409 117.117 115.700 0.013 0.000 3.455 384 S HA 0.202 4.673 4.470 0.003 0.000 0.288 384 S C -0.477 174.143 174.600 0.034 0.000 1.231 384 S CA -0.107 58.100 58.200 0.011 0.000 1.031 384 S CB -0.567 62.640 63.200 0.011 0.000 1.570 384 S HN 0.269 nan 8.310 nan 0.000 0.519 385 c N 2.653 121.285 118.600 0.054 0.000 3.086 385 c HA 0.861 5.432 4.570 0.003 0.000 0.311 385 c C -0.457 173.720 174.090 0.144 0.000 1.260 385 c CA -0.978 55.433 56.329 0.137 0.000 1.426 385 c CB 1.538 44.132 42.510 0.139 0.000 1.826 385 c HN 0.809 nan 8.230 nan 0.000 0.474 386 S N 0.056 115.865 115.700 0.182 0.000 2.570 386 S HA 0.877 5.349 4.470 0.003 0.000 0.270 386 S C -1.117 173.433 174.600 -0.084 0.000 1.149 386 S CA -0.722 57.516 58.200 0.062 0.000 0.837 386 S CB 1.137 64.355 63.200 0.030 0.000 1.124 386 S HN 1.744 nan 8.310 nan 0.000 0.465 387 V N -0.633 119.191 119.914 -0.151 0.000 2.735 387 V HA 0.817 4.939 4.120 0.003 0.000 0.310 387 V C -1.157 174.769 176.094 -0.280 0.000 1.061 387 V CA -0.837 61.270 62.300 -0.321 0.000 0.913 387 V CB 1.394 33.071 31.823 -0.243 0.000 1.005 387 V HN 0.904 nan 8.190 nan 0.000 0.428 388 I N 2.338 122.667 120.570 -0.402 0.000 2.499 388 I HA 0.464 4.636 4.170 0.003 0.000 0.288 388 I C -0.003 176.013 176.117 -0.169 0.000 1.048 388 I CA -0.383 60.740 61.300 -0.294 0.000 1.062 388 I CB 1.870 39.581 38.000 -0.483 0.000 1.238 388 I HN 0.956 nan 8.210 nan 0.000 0.426 389 E N 4.382 124.532 120.200 -0.084 0.000 2.217 389 E HA -0.013 4.338 4.350 0.003 0.000 0.279 389 E C -0.528 176.072 176.600 0.001 0.000 1.068 389 E CA -0.307 56.064 56.400 -0.048 0.000 0.882 389 E CB 0.657 30.329 29.700 -0.048 0.000 1.039 389 E HN 0.427 nan 8.360 nan 0.000 0.418 390 D N 4.419 124.840 120.400 0.035 0.000 2.367 390 D HA -0.049 4.592 4.640 0.003 0.000 0.255 390 D C -0.414 175.857 176.300 -0.047 0.000 1.300 390 D CA -0.105 53.930 54.000 0.058 0.000 0.959 390 D CB 0.386 41.256 40.800 0.116 0.000 1.064 390 D HN 0.378 nan 8.370 nan 0.000 0.509 391 D N 2.917 123.285 120.400 -0.053 0.000 2.643 391 D HA 0.348 4.990 4.640 0.003 0.000 0.244 391 D C 0.922 177.168 176.300 -0.090 0.000 1.257 391 D CA -0.378 53.559 54.000 -0.105 0.000 0.831 391 D CB -0.127 40.624 40.800 -0.082 0.000 1.043 391 D HN 0.498 nan 8.370 nan 0.000 0.488 392 G N 0.346 109.151 108.800 0.008 0.000 2.582 392 G HA2 -0.232 3.729 3.960 0.003 0.000 0.222 392 G HA3 -0.232 3.729 3.960 0.003 0.000 0.222 392 G C 0.362 175.276 174.900 0.023 0.000 1.311 392 G CA -0.309 44.868 45.100 0.128 0.000 0.915 392 G HN 0.232 nan 8.290 nan 0.000 0.528 393 L N 1.690 122.935 121.223 0.036 0.000 2.549 393 L HA -0.064 4.278 4.340 0.003 0.000 0.229 393 L C 3.143 179.981 176.870 -0.053 0.000 1.158 393 L CA 1.681 56.482 54.840 -0.065 0.000 0.842 393 L CB -0.368 41.718 42.059 0.045 0.000 0.952 393 L HN 0.733 nan 8.230 nan 0.000 0.452 394 Q N 0.332 120.035 119.800 -0.163 0.000 2.224 394 Q HA -0.165 4.176 4.340 0.003 0.000 0.203 394 Q C 2.141 178.100 176.000 -0.068 0.000 0.970 394 Q CA 1.475 57.132 55.803 -0.244 0.000 0.865 394 Q CB -0.617 27.509 28.738 -1.021 0.000 0.922 394 Q HN 0.416 nan 8.270 nan 0.000 0.445 395 A N 1.727 124.500 122.820 -0.078 0.000 2.093 395 A HA -0.093 4.229 4.320 0.003 0.000 0.222 395 A C 2.402 180.016 177.584 0.050 0.000 1.162 395 A CA 1.947 53.991 52.037 0.011 0.000 0.655 395 A CB -0.711 18.325 19.000 0.059 0.000 0.805 395 A HN 0.557 nan 8.150 nan 0.000 0.461 396 A N -1.212 121.593 122.820 -0.026 0.000 1.930 396 A HA 0.098 4.420 4.320 0.003 0.000 0.217 396 A C 1.866 179.334 177.584 -0.193 0.000 1.175 396 A CA 1.375 53.335 52.037 -0.128 0.000 0.627 396 A CB -0.595 18.248 19.000 -0.261 0.000 0.815 396 A HN 0.481 nan 8.150 nan 0.000 0.443 397 F N 0.475 120.391 119.950 -0.056 0.000 2.128 397 F HA -0.075 4.454 4.527 0.002 0.000 0.295 397 F C 2.743 178.546 175.800 0.004 0.000 1.100 397 F CA 1.674 59.647 58.000 -0.045 0.000 1.260 397 F CB -1.123 37.819 39.000 -0.095 0.000 1.009 397 F HN 0.099 nan 8.300 nan 0.000 0.476 398 T N -0.599 114.052 114.554 0.160 0.000 2.635 398 T HA -0.238 4.114 4.350 0.003 0.000 0.267 398 T C 1.996 176.783 174.700 0.144 0.000 1.040 398 T CA 2.250 64.413 62.100 0.106 0.000 1.156 398 T CB -0.860 68.030 68.868 0.036 0.000 0.863 398 T HN 0.255 nan 8.240 nan 0.000 0.430 399 T N 2.170 116.797 114.554 0.122 0.000 2.624 399 T HA -0.186 4.165 4.350 0.003 0.000 0.268 399 T C 2.371 177.185 174.700 0.189 0.000 1.041 399 T CA 1.560 63.744 62.100 0.139 0.000 1.159 399 T CB -0.782 68.208 68.868 0.204 0.000 0.863 399 T HN 0.492 nan 8.240 nan 0.000 0.434 400 A N 0.758 123.696 122.820 0.196 0.000 1.940 400 A HA -0.187 4.135 4.320 0.003 0.000 0.219 400 A C 2.017 179.844 177.584 0.405 0.000 1.176 400 A CA 2.386 54.649 52.037 0.376 0.000 0.631 400 A CB -0.962 18.167 19.000 0.214 0.000 0.814 400 A HN 0.782 nan 8.150 nan 0.000 0.446 401 H N -0.425 118.742 119.070 0.161 0.000 2.326 401 H HA -0.071 4.486 4.556 0.003 0.000 0.301 401 H C 1.858 177.210 175.328 0.039 0.000 1.081 401 H CA 1.733 57.833 56.048 0.088 0.000 1.334 401 H CB 0.090 29.878 29.762 0.042 0.000 1.385 401 H HN 0.363 nan 8.280 nan 0.000 0.504 402 E N 0.618 120.949 120.200 0.219 0.000 2.150 402 E HA -0.099 4.252 4.350 0.003 0.000 0.193 402 E C 2.416 179.095 176.600 0.132 0.000 0.985 402 E CA 0.582 57.095 56.400 0.187 0.000 0.814 402 E CB -0.147 29.668 29.700 0.191 0.000 0.752 402 E HN 0.568 nan 8.360 nan 0.000 0.466 403 L N 0.311 121.637 121.223 0.171 0.000 2.291 403 L HA -0.020 4.322 4.340 0.003 0.000 0.214 403 L C 2.305 179.349 176.870 0.291 0.000 1.120 403 L CA 0.751 55.688 54.840 0.161 0.000 0.799 403 L CB -0.555 41.572 42.059 0.114 0.000 0.925 403 L HN 0.163 nan 8.230 nan 0.000 0.446 404 G N -0.727 108.248 108.800 0.290 0.000 2.480 404 G HA2 -0.282 3.680 3.960 0.003 0.000 0.216 404 G HA3 -0.282 3.680 3.960 0.003 0.000 0.216 404 G C 1.314 176.253 174.900 0.065 0.000 1.200 404 G CA 0.553 45.775 45.100 0.203 0.000 0.782 404 G HN 0.319 nan 8.290 nan 0.000 0.554 405 H N 0.330 119.398 119.070 -0.003 0.000 2.321 405 H HA -0.096 4.462 4.556 0.003 0.000 0.295 405 H C 2.881 178.141 175.328 -0.113 0.000 1.102 405 H CA 1.403 57.410 56.048 -0.069 0.000 1.266 405 H CB -0.903 28.822 29.762 -0.061 0.000 1.363 405 H HN 0.176 nan 8.280 nan 0.000 0.492 406 V N 0.477 120.408 119.914 0.030 0.000 2.469 406 V HA -0.231 3.890 4.120 0.003 0.000 0.251 406 V C 1.901 177.779 176.094 -0.360 0.000 1.064 406 V CA 1.434 63.648 62.300 -0.143 0.000 1.066 406 V CB -0.759 30.963 31.823 -0.168 0.000 0.667 406 V HN 0.227 nan 8.190 nan 0.000 0.461 407 F N -0.099 119.688 119.950 -0.272 0.000 2.731 407 F HA 0.196 4.724 4.527 0.002 0.000 0.304 407 F C 1.484 176.788 175.800 -0.825 0.000 1.133 407 F CA 0.304 57.995 58.000 -0.515 0.000 1.380 407 F CB -0.111 38.751 39.000 -0.230 0.000 1.079 407 F HN 0.228 nan 8.300 nan 0.000 0.550 408 N N 0.264 118.674 118.700 -0.484 0.000 2.878 408 N HA -0.229 4.512 4.740 0.003 0.000 0.247 408 N C -0.273 175.187 175.510 -0.085 0.000 1.021 408 N CA 0.661 53.513 53.050 -0.330 0.000 0.873 408 N CB -1.318 36.878 38.487 -0.485 0.000 1.128 408 N HN 0.211 nan 8.380 nan 0.000 0.571 409 M N 1.156 120.742 119.600 -0.024 0.000 2.219 409 M HA 0.273 4.754 4.480 0.003 0.000 0.353 409 M C -1.746 174.618 176.300 0.107 0.000 1.304 409 M CA -1.023 54.302 55.300 0.041 0.000 1.115 409 M CB 0.614 33.236 32.600 0.037 0.000 1.664 409 M HN 0.011 nan 8.290 nan 0.000 0.459 410 P HA 0.211 nan 4.420 nan 0.000 0.297 410 P C -0.937 176.480 177.300 0.196 0.000 1.307 410 P CA -0.455 62.718 63.100 0.122 0.000 0.773 410 P CB 0.438 32.186 31.700 0.080 0.000 1.265 411 H N -0.713 118.462 119.070 0.176 0.000 2.790 411 H HA 0.025 4.581 4.556 0.000 0.000 0.358 411 H C 0.919 176.312 175.328 0.107 0.000 1.103 411 H CA -0.234 55.908 56.048 0.156 0.000 1.426 411 H CB 0.428 30.293 29.762 0.170 0.000 1.424 411 H HN 0.375 nan 8.280 nan 0.000 0.599 412 D N 1.369 121.903 120.400 0.224 0.000 2.371 412 D HA -0.103 4.538 4.640 0.003 0.000 0.221 412 D C 0.663 177.030 176.300 0.111 0.000 0.986 412 D CA 0.884 54.970 54.000 0.143 0.000 0.899 412 D CB -0.092 40.788 40.800 0.133 0.000 0.902 412 D HN 0.644 nan 8.370 nan 0.000 0.530 413 D N -0.673 119.799 120.400 0.121 0.000 2.427 413 D HA 0.241 4.883 4.640 0.003 0.000 0.224 413 D C 0.183 176.538 176.300 0.092 0.000 1.157 413 D CA -0.462 53.588 54.000 0.084 0.000 0.828 413 D CB -0.020 40.814 40.800 0.058 0.000 0.974 413 D HN -0.056 nan 8.370 nan 0.000 0.498 414 A N 0.652 123.536 122.820 0.107 0.000 2.293 414 A HA 0.348 4.669 4.320 0.003 0.000 0.302 414 A C 1.400 179.018 177.584 0.056 0.000 1.119 414 A CA -0.704 51.385 52.037 0.086 0.000 0.823 414 A CB 0.960 20.016 19.000 0.093 0.000 1.097 414 A HN -0.056 nan 8.150 nan 0.000 0.491 415 K N 0.865 121.291 120.400 0.042 0.000 2.063 415 K HA -0.193 4.129 4.320 0.003 0.000 0.208 415 K C 2.092 178.704 176.600 0.019 0.000 1.048 415 K CA 1.970 58.274 56.287 0.027 0.000 0.928 415 K CB -0.309 32.204 32.500 0.023 0.000 0.713 415 K HN 0.913 nan 8.250 nan 0.000 0.442 416 Q N 0.172 119.987 119.800 0.025 0.000 2.297 416 Q HA -0.126 4.215 4.340 0.003 0.000 0.208 416 Q C 1.737 177.734 176.000 -0.005 0.000 0.981 416 Q CA 1.382 57.194 55.803 0.013 0.000 0.876 416 Q CB -0.756 28.003 28.738 0.035 0.000 0.921 416 Q HN 0.243 nan 8.270 nan 0.000 0.446 417 c N 0.880 119.490 118.600 0.016 0.000 2.613 417 c HA 0.436 5.007 4.570 0.003 0.000 0.273 417 c C 2.524 176.612 174.090 -0.003 0.000 1.304 417 c CA -0.020 56.314 56.329 0.009 0.000 1.702 417 c CB -1.173 41.365 42.510 0.048 0.000 1.792 417 c HN 0.632 nan 8.230 nan 0.000 0.588 418 A N 1.369 124.185 122.820 -0.008 0.000 1.855 418 A HA -0.140 4.182 4.320 0.003 0.000 0.215 418 A C 2.384 179.955 177.584 -0.021 0.000 1.191 418 A CA 2.084 54.117 52.037 -0.006 0.000 0.613 418 A CB -1.054 17.944 19.000 -0.003 0.000 0.829 418 A HN 0.550 nan 8.150 nan 0.000 0.442 419 S N -0.195 115.481 115.700 -0.041 0.000 2.374 419 S HA -0.168 4.303 4.470 0.003 0.000 0.227 419 S C 1.940 176.505 174.600 -0.059 0.000 1.037 419 S CA 1.830 59.998 58.200 -0.054 0.000 1.024 419 S CB -0.570 62.583 63.200 -0.079 0.000 0.861 419 S HN 0.421 nan 8.310 nan 0.000 0.456 420 L N 0.872 122.048 121.223 -0.079 0.000 2.095 420 L HA 0.127 4.468 4.340 0.003 0.000 0.204 420 L C 1.146 177.998 176.870 -0.031 0.000 1.080 420 L CA 0.371 55.164 54.840 -0.079 0.000 0.759 420 L CB -0.526 41.458 42.059 -0.124 0.000 0.914 420 L HN 0.287 nan 8.230 nan 0.000 0.439 427 S N -0.416 115.071 115.700 -0.356 0.000 2.741 427 S HA 0.282 4.753 4.470 0.003 0.000 0.247 427 S C 0.117 174.316 174.600 -0.669 0.000 1.050 427 S CA -0.373 57.528 58.200 -0.497 0.000 1.025 427 S CB 0.080 62.960 63.200 -0.533 0.000 0.897 427 S HN 0.471 nan 8.310 nan 0.000 0.508 428 H N -0.132 118.844 119.070 -0.157 0.000 2.941 428 H HA 0.426 4.983 4.556 0.002 0.000 0.344 428 H C 0.798 176.001 175.328 -0.208 0.000 1.235 428 H CA -1.028 54.901 56.048 -0.200 0.000 1.149 428 H CB 0.790 30.477 29.762 -0.125 0.000 1.885 428 H HN 0.030 nan 8.280 nan 0.000 0.558 429 M N 0.359 119.838 119.600 -0.201 0.000 2.108 429 M HA -0.059 4.422 4.480 0.003 0.000 0.261 429 M C 1.178 177.508 176.300 0.049 0.000 1.066 429 M CA 1.628 56.770 55.300 -0.263 0.000 1.107 429 M CB -0.367 31.703 32.600 -0.885 0.000 1.356 429 M HN 0.424 nan 8.290 nan 0.000 0.406 430 M N -0.413 119.236 119.600 0.081 0.000 2.493 430 M HA 0.273 4.754 4.480 0.003 0.000 0.244 430 M C 0.345 176.751 176.300 0.177 0.000 1.182 430 M CA -0.482 54.908 55.300 0.150 0.000 0.981 430 M CB -1.501 31.159 32.600 0.100 0.000 1.551 430 M HN 0.006 nan 8.290 nan 0.000 0.476 431 A N 1.204 124.078 122.820 0.089 0.000 2.540 431 A HA 0.222 4.544 4.320 0.003 0.000 0.239 431 A C 1.422 178.931 177.584 -0.125 0.000 1.061 431 A CA 0.521 52.547 52.037 -0.019 0.000 0.758 431 A CB 0.191 19.156 19.000 -0.059 0.000 0.991 431 A HN 0.621 nan 8.150 nan 0.000 0.502 432 S N 1.833 117.338 115.700 -0.326 0.000 2.481 432 S HA 0.052 4.523 4.470 0.003 0.000 0.231 432 S C 0.634 175.068 174.600 -0.277 0.000 0.996 432 S CA 1.136 58.985 58.200 -0.585 0.000 0.942 432 S CB -0.711 62.148 63.200 -0.568 0.000 0.768 432 S HN 0.844 nan 8.310 nan 0.000 0.520 433 M N 0.146 119.636 119.600 -0.183 0.000 2.518 433 M HA 0.654 5.135 4.480 0.003 0.000 0.300 433 M C -1.519 174.708 176.300 -0.121 0.000 1.175 433 M CA -1.110 54.110 55.300 -0.133 0.000 0.890 433 M CB 1.438 33.979 32.600 -0.099 0.000 1.710 433 M HN -0.175 nan 8.290 nan 0.000 0.453 434 L N 1.723 122.887 121.223 -0.099 0.000 2.455 434 L HA 0.503 4.845 4.340 0.003 0.000 0.272 434 L C 0.454 177.262 176.870 -0.102 0.000 1.174 434 L CA 0.599 55.387 54.840 -0.086 0.000 0.869 434 L CB 0.617 42.672 42.059 -0.007 0.000 1.130 434 L HN 0.898 nan 8.230 nan 0.000 0.474 435 S N 0.730 116.356 115.700 -0.123 0.000 2.903 435 S HA 0.470 4.942 4.470 0.003 0.000 0.314 435 S C -0.719 173.790 174.600 -0.152 0.000 1.177 435 S CA -0.865 57.256 58.200 -0.132 0.000 0.859 435 S CB 1.069 64.189 63.200 -0.134 0.000 1.265 435 S HN 0.646 nan 8.310 nan 0.000 0.584 436 N N 2.105 120.712 118.700 -0.155 0.000 2.431 436 N HA 0.253 4.995 4.740 0.003 0.000 0.265 436 N C -0.695 174.649 175.510 -0.276 0.000 1.184 436 N CA -0.103 52.838 53.050 -0.182 0.000 0.943 436 N CB 0.076 38.480 38.487 -0.138 0.000 1.080 436 N HN 0.445 nan 8.380 nan 0.000 0.477 437 L N 2.221 123.221 121.223 -0.371 0.000 2.455 437 L HA 0.087 4.429 4.340 0.003 0.000 0.272 437 L C 0.344 176.829 176.870 -0.641 0.000 1.174 437 L CA -0.017 54.537 54.840 -0.477 0.000 0.869 437 L CB 0.384 42.166 42.059 -0.462 0.000 1.130 437 L HN 0.434 nan 8.230 nan 0.000 0.474 438 D N 3.520 123.647 120.400 -0.456 0.000 2.383 438 D HA -0.017 4.624 4.640 0.003 0.000 0.245 438 D C 0.973 177.104 176.300 -0.281 0.000 1.263 438 D CA 0.158 53.961 54.000 -0.329 0.000 0.936 438 D CB 0.293 40.948 40.800 -0.241 0.000 1.053 438 D HN 0.538 nan 8.370 nan 0.000 0.507 439 H N 1.624 120.641 119.070 -0.088 0.000 2.521 439 H HA -0.086 4.472 4.556 0.003 0.000 0.286 439 H C 1.877 177.156 175.328 -0.083 0.000 1.034 439 H CA 1.169 57.165 56.048 -0.086 0.000 1.278 439 H CB 0.182 29.919 29.762 -0.042 0.000 1.386 439 H HN 0.436 nan 8.280 nan 0.000 0.567 440 S N -0.249 115.482 115.700 0.052 0.000 2.470 440 S HA -0.011 4.460 4.470 0.003 0.000 0.225 440 S C 1.048 175.680 174.600 0.053 0.000 1.006 440 S CA 0.230 58.487 58.200 0.095 0.000 0.934 440 S CB 0.381 63.640 63.200 0.098 0.000 0.778 440 S HN 0.137 nan 8.310 nan 0.000 0.517 441 Q N 1.086 120.858 119.800 -0.047 0.000 3.429 441 Q HA 0.391 4.733 4.340 0.003 0.000 0.237 441 Q C -2.368 173.594 176.000 -0.064 0.000 0.932 441 Q CA -1.718 54.067 55.803 -0.029 0.000 0.731 441 Q CB 2.043 30.845 28.738 0.107 0.000 1.383 441 Q HN 0.188 nan 8.270 nan 0.000 0.446 442 P HA -0.122 nan 4.420 nan 0.000 0.221 442 P C -0.470 176.554 177.300 -0.459 0.000 1.150 442 P CA 0.922 63.778 63.100 -0.408 0.000 0.800 442 P CB 0.228 31.517 31.700 -0.684 0.000 0.787 443 W N 1.756 122.952 121.300 -0.174 0.000 2.335 443 W HA 0.327 4.988 4.660 0.002 0.000 0.307 443 W C 0.929 177.157 176.519 -0.484 0.000 1.117 443 W CA -0.590 56.605 57.345 -0.250 0.000 1.228 443 W CB 0.545 29.877 29.460 -0.213 0.000 1.240 443 W HN -0.148 nan 8.180 nan 0.000 0.468 444 S N 2.864 118.290 115.700 -0.456 0.000 2.584 444 S HA 0.143 4.614 4.470 0.003 0.000 0.270 444 S C -1.648 172.836 174.600 -0.193 0.000 1.346 444 S CA -0.799 57.017 58.200 -0.641 0.000 1.018 444 S CB 1.079 64.113 63.200 -0.276 0.000 0.899 444 S HN 0.310 nan 8.310 nan 0.000 0.542 445 P HA -0.079 nan 4.420 nan 0.000 0.217 445 P C 1.619 178.930 177.300 0.017 0.000 1.148 445 P CA 0.811 63.892 63.100 -0.031 0.000 0.828 445 P CB -0.189 31.497 31.700 -0.024 0.000 0.783 446 c N -1.332 117.275 118.600 0.012 0.000 2.466 446 c HA -0.060 4.511 4.570 0.003 0.000 0.278 446 c C 2.838 176.990 174.090 0.103 0.000 1.288 446 c CA 1.475 57.837 56.329 0.056 0.000 1.722 446 c CB -1.630 40.910 42.510 0.049 0.000 2.017 446 c HN 0.179 nan 8.230 nan 0.000 0.488 447 S N 0.742 116.488 115.700 0.077 0.000 2.368 447 S HA -0.092 4.379 4.470 0.003 0.000 0.225 447 S C 2.150 176.747 174.600 -0.005 0.000 1.030 447 S CA 1.418 59.664 58.200 0.076 0.000 0.999 447 S CB -0.505 62.815 63.200 0.200 0.000 0.844 447 S HN 0.815 nan 8.310 nan 0.000 0.459 448 A N 0.327 123.148 122.820 0.000 0.000 1.902 448 A HA -0.119 4.203 4.320 0.003 0.000 0.217 448 A C 1.973 179.555 177.584 -0.004 0.000 1.181 448 A CA 1.578 53.583 52.037 -0.054 0.000 0.623 448 A CB -0.885 18.103 19.000 -0.021 0.000 0.818 448 A HN 0.614 nan 8.150 nan 0.000 0.443 449 Y N -0.309 119.963 120.300 -0.045 0.000 2.220 449 Y HA -0.142 4.409 4.550 0.002 0.000 0.291 449 Y C 2.308 178.209 175.900 0.002 0.000 1.129 449 Y CA 1.945 60.034 58.100 -0.018 0.000 1.161 449 Y CB -0.136 38.322 38.460 -0.003 0.000 0.997 449 Y HN 0.184 nan 8.280 nan 0.000 0.522 450 M N -0.351 119.349 119.600 0.166 0.000 2.200 450 M HA -0.142 4.340 4.480 0.003 0.000 0.265 450 M C 2.365 178.679 176.300 0.024 0.000 1.066 450 M CA 1.387 56.752 55.300 0.108 0.000 1.127 450 M CB -0.959 31.728 32.600 0.145 0.000 1.379 450 M HN 0.502 nan 8.290 nan 0.000 0.420 451 I N 0.111 120.656 120.570 -0.041 0.000 2.353 451 I HA -0.234 3.937 4.170 0.003 0.000 0.248 451 I C 1.994 178.098 176.117 -0.021 0.000 1.119 451 I CA 1.181 62.444 61.300 -0.062 0.000 1.417 451 I CB 0.011 37.851 38.000 -0.267 0.000 1.078 451 I HN 0.238 nan 8.210 nan 0.000 0.421 452 T N 0.420 114.911 114.554 -0.105 0.000 2.652 452 T HA -0.179 4.173 4.350 0.003 0.000 0.267 452 T C 1.992 176.627 174.700 -0.109 0.000 1.039 452 T CA 1.960 63.986 62.100 -0.124 0.000 1.153 452 T CB -0.360 68.407 68.868 -0.169 0.000 0.863 452 T HN 0.389 nan 8.240 nan 0.000 0.428 453 S N 1.149 116.726 115.700 -0.206 0.000 2.365 453 S HA -0.129 4.342 4.470 0.003 0.000 0.225 453 S C 1.662 176.289 174.600 0.045 0.000 1.039 453 S CA 1.311 59.415 58.200 -0.160 0.000 1.033 453 S CB -0.728 62.335 63.200 -0.229 0.000 0.887 453 S HN 0.485 nan 8.310 nan 0.000 0.447 454 F N 1.838 121.780 119.950 -0.013 0.000 2.091 454 F HA -0.163 4.366 4.527 0.003 0.000 0.299 454 F C 1.902 177.775 175.800 0.122 0.000 1.103 454 F CA 1.443 59.504 58.000 0.102 0.000 1.228 454 F CB -0.182 38.880 39.000 0.103 0.000 0.984 454 F HN 0.106 nan 8.300 nan 0.000 0.477 455 L N -0.574 120.764 121.223 0.191 0.000 2.131 455 L HA -0.147 4.195 4.340 0.003 0.000 0.206 455 L C 1.942 178.794 176.870 -0.030 0.000 1.087 455 L CA 0.975 55.860 54.840 0.075 0.000 0.767 455 L CB -0.706 41.408 42.059 0.092 0.000 0.917 455 L HN 0.009 nan 8.230 nan 0.000 0.441 456 D N 0.351 120.728 120.400 -0.039 0.000 2.144 456 D HA -0.170 4.472 4.640 0.003 0.000 0.199 456 D C 1.643 177.886 176.300 -0.096 0.000 0.984 456 D CA 1.194 55.153 54.000 -0.067 0.000 0.834 456 D CB -0.348 40.407 40.800 -0.074 0.000 0.955 456 D HN 0.378 nan 8.370 nan 0.000 0.465 457 N N -0.418 118.218 118.700 -0.108 0.000 2.571 457 N HA 0.064 4.805 4.740 0.003 0.000 0.189 457 N C 0.875 176.138 175.510 -0.412 0.000 1.154 457 N CA 0.436 53.373 53.050 -0.189 0.000 0.907 457 N CB 0.415 38.860 38.487 -0.069 0.000 0.977 457 N HN 0.174 nan 8.380 nan 0.000 0.449 458 G N 0.823 109.433 108.800 -0.317 0.000 2.142 458 G HA2 -0.235 3.726 3.960 0.003 0.000 0.225 458 G HA3 -0.235 3.726 3.960 0.003 0.000 0.225 458 G C 0.273 174.947 174.900 -0.375 0.000 1.015 458 G CA -0.274 44.646 45.100 -0.299 0.000 0.716 458 G HN 0.501 nan 8.290 nan 0.000 0.508 459 H N -0.207 118.655 119.070 -0.348 0.000 2.539 459 H HA 0.279 4.837 4.556 0.004 0.000 0.269 459 H C 2.065 177.211 175.328 -0.304 0.000 0.980 459 H CA 0.969 56.702 56.048 -0.524 0.000 1.152 459 H CB 0.770 29.776 29.762 -1.261 0.000 1.407 459 H HN 0.484 nan 8.280 nan 0.000 0.564 460 G N 0.300 109.092 108.800 -0.014 0.000 4.222 460 G HA2 0.030 3.992 3.960 0.003 0.000 0.301 460 G HA3 0.030 3.992 3.960 0.003 0.000 0.301 460 G C 1.009 175.960 174.900 0.085 0.000 1.171 460 G CA -0.298 44.882 45.100 0.133 0.000 0.937 460 G HN 0.289 nan 8.290 nan 0.000 0.557 461 E N -0.204 120.013 120.200 0.029 0.000 2.204 461 E HA -0.173 4.178 4.350 0.003 0.000 0.195 461 E C 2.350 178.981 176.600 0.052 0.000 0.990 461 E CA 1.505 57.919 56.400 0.023 0.000 0.821 461 E CB -0.081 29.610 29.700 -0.015 0.000 0.750 461 E HN 0.555 nan 8.360 nan 0.000 0.477 462 c N -0.547 118.094 118.600 0.068 0.000 2.522 462 c HA 0.159 4.731 4.570 0.003 0.000 0.271 462 c C 1.865 176.029 174.090 0.123 0.000 1.425 462 c CA -0.361 56.018 56.329 0.083 0.000 1.751 462 c CB -1.081 41.485 42.510 0.092 0.000 1.775 462 c HN 0.308 nan 8.230 nan 0.000 0.557 463 L N -0.046 121.262 121.223 0.142 0.000 2.611 463 L HA 0.200 4.542 4.340 0.003 0.000 0.229 463 L C 2.170 179.170 176.870 0.217 0.000 1.137 463 L CA 0.004 54.957 54.840 0.188 0.000 0.901 463 L CB -0.390 41.794 42.059 0.209 0.000 1.098 463 L HN 0.223 nan 8.230 nan 0.000 0.456 464 M N -0.423 119.281 119.600 0.174 0.000 2.394 464 M HA 0.049 4.531 4.480 0.003 0.000 0.266 464 M C 0.598 177.034 176.300 0.227 0.000 1.098 464 M CA 0.642 56.055 55.300 0.189 0.000 1.149 464 M CB -0.615 32.051 32.600 0.111 0.000 1.369 464 M HN 0.250 nan 8.290 nan 0.000 0.450 465 D N 1.522 122.014 120.400 0.153 0.000 2.345 465 D HA 0.140 4.781 4.640 0.003 0.000 0.247 465 D C -0.318 175.975 176.300 -0.012 0.000 1.108 465 D CA -0.022 54.017 54.000 0.066 0.000 0.894 465 D CB 1.302 42.120 40.800 0.031 0.000 1.203 465 D HN 0.046 nan 8.370 nan 0.000 0.430 466 K N 1.562 121.843 120.400 -0.198 0.000 2.237 466 K HA 0.243 4.565 4.320 0.003 0.000 0.270 466 K C -1.977 174.479 176.600 -0.240 0.000 1.015 466 K CA -1.363 54.629 56.287 -0.490 0.000 0.949 466 K CB 0.573 32.776 32.500 -0.495 0.000 0.976 466 K HN 0.442 nan 8.250 nan 0.000 0.472 467 P HA 0.006 nan 4.420 nan 0.000 0.271 467 P C -1.279 175.980 177.300 -0.068 0.000 1.218 467 P CA -0.076 62.981 63.100 -0.071 0.000 0.780 467 P CB 0.678 32.369 31.700 -0.015 0.000 0.901 468 Q N 1.139 120.924 119.800 -0.025 0.000 2.293 468 Q HA 0.259 4.600 4.340 0.003 0.000 0.261 468 Q C 0.086 176.086 176.000 0.000 0.000 0.960 468 Q CA -0.697 55.094 55.803 -0.019 0.000 0.882 468 Q CB 1.031 29.762 28.738 -0.012 0.000 1.275 468 Q HN 0.458 nan 8.270 nan 0.000 0.445 469 N N 2.248 120.947 118.700 -0.000 0.000 2.689 469 N HA -0.143 4.598 4.740 0.003 0.000 0.263 469 N C -2.204 173.318 175.510 0.020 0.000 0.987 469 N CA -0.617 52.439 53.050 0.010 0.000 0.782 469 N CB -0.028 38.467 38.487 0.012 0.000 0.903 469 N HN 0.430 nan 8.380 nan 0.000 0.547 470 P HA 0.110 nan 4.420 nan 0.000 0.272 470 P C 0.244 177.565 177.300 0.035 0.000 1.230 470 P CA 0.043 63.165 63.100 0.035 0.000 0.788 470 P CB 0.722 32.453 31.700 0.051 0.000 0.949 471 I N 1.390 121.978 120.570 0.029 0.000 2.471 471 I HA 0.053 4.225 4.170 0.003 0.000 0.286 471 I C 1.413 177.555 176.117 0.042 0.000 1.079 471 I CA -0.223 61.092 61.300 0.026 0.000 1.398 471 I CB 0.108 38.110 38.000 0.004 0.000 1.403 471 I HN 0.406 nan 8.210 nan 0.000 0.530 472 Q N 6.653 126.480 119.800 0.044 0.000 2.262 472 Q HA 0.078 4.420 4.340 0.003 0.000 0.298 472 Q C -0.958 175.076 176.000 0.058 0.000 1.083 472 Q CA 0.042 55.877 55.803 0.053 0.000 0.962 472 Q CB 0.493 29.260 28.738 0.049 0.000 1.104 472 Q HN 0.547 nan 8.270 nan 0.000 0.376 473 L N 6.947 128.212 121.223 0.070 0.000 2.349 473 L HA 0.334 4.675 4.340 0.003 0.000 0.275 473 L C -1.811 175.087 176.870 0.047 0.000 1.115 473 L CA -2.212 52.668 54.840 0.066 0.000 0.820 473 L CB 0.604 42.718 42.059 0.093 0.000 1.135 473 L HN 0.630 nan 8.230 nan 0.000 0.445 474 P HA 0.044 nan 4.420 nan 0.000 0.267 474 P C 0.635 177.953 177.300 0.030 0.000 1.209 474 P CA -0.015 63.104 63.100 0.032 0.000 0.763 474 P CB 0.891 32.577 31.700 -0.024 0.000 0.816 475 G N 2.133 110.961 108.800 0.047 0.000 2.683 475 G HA2 -0.044 3.917 3.960 0.003 0.000 0.213 475 G HA3 -0.044 3.917 3.960 0.003 0.000 0.213 475 G C 0.202 175.131 174.900 0.050 0.000 1.142 475 G CA -0.029 45.098 45.100 0.046 0.000 0.793 475 G HN 0.401 nan 8.290 nan 0.000 0.534 476 D N 0.188 120.623 120.400 0.058 0.000 2.357 476 D HA 0.280 4.921 4.640 0.003 0.000 0.242 476 D C 0.789 177.112 176.300 0.039 0.000 1.153 476 D CA -0.221 53.823 54.000 0.074 0.000 0.918 476 D CB 1.229 42.081 40.800 0.087 0.000 1.181 476 D HN -0.026 nan 8.370 nan 0.000 0.435 477 L N 2.339 123.581 121.223 0.033 0.000 2.464 477 L HA 0.133 4.475 4.340 0.003 0.000 0.264 477 L C -0.995 175.874 176.870 -0.001 0.000 1.199 477 L CA -1.342 53.472 54.840 -0.043 0.000 0.818 477 L CB 0.447 42.387 42.059 -0.199 0.000 1.102 477 L HN 0.280 nan 8.230 nan 0.000 0.473 478 P HA -0.101 nan 4.420 nan 0.000 0.219 478 P C 1.277 178.665 177.300 0.147 0.000 1.150 478 P CA 1.194 64.342 63.100 0.081 0.000 0.814 478 P CB 0.117 31.875 31.700 0.096 0.000 0.787 479 G N -0.500 108.370 108.800 0.117 0.000 2.509 479 G HA2 -0.173 3.789 3.960 0.003 0.000 0.218 479 G HA3 -0.173 3.789 3.960 0.003 0.000 0.218 479 G C 1.390 176.392 174.900 0.169 0.000 1.124 479 G CA 0.982 46.178 45.100 0.161 0.000 0.776 479 G HN 0.191 nan 8.290 nan 0.000 0.547 480 T N 0.732 115.377 114.554 0.151 0.000 2.821 480 T HA -0.087 4.264 4.350 0.003 0.000 0.267 480 T C 2.784 177.517 174.700 0.055 0.000 1.046 480 T CA 1.512 63.706 62.100 0.158 0.000 1.139 480 T CB -0.137 68.837 68.868 0.176 0.000 0.871 480 T HN 0.270 nan 8.240 nan 0.000 0.454 481 S N -0.419 115.258 115.700 -0.039 0.000 2.395 481 S HA 0.089 4.561 4.470 0.003 0.000 0.225 481 S C -0.010 174.408 174.600 -0.304 0.000 1.027 481 S CA 0.618 58.648 58.200 -0.284 0.000 0.965 481 S CB -0.060 62.783 63.200 -0.595 0.000 0.812 481 S HN 0.558 nan 8.310 nan 0.000 0.482 482 Y N 2.064 122.489 120.300 0.209 0.000 2.349 482 Y HA 0.287 4.840 4.550 0.004 0.000 0.324 482 Y C -0.402 175.566 175.900 0.115 0.000 1.005 482 Y CA -1.800 56.429 58.100 0.215 0.000 1.240 482 Y CB 0.787 39.492 38.460 0.409 0.000 1.117 482 Y HN 0.155 nan 8.280 nan 0.000 0.463 483 D N 1.100 121.609 120.400 0.181 0.000 2.384 483 D HA 0.193 4.835 4.640 0.003 0.000 0.244 483 D C 1.330 177.599 176.300 -0.052 0.000 1.251 483 D CA 0.016 54.056 54.000 0.066 0.000 0.961 483 D CB 0.756 41.579 40.800 0.039 0.000 1.116 483 D HN 0.473 nan 8.370 nan 0.000 0.484 484 A N 0.529 123.222 122.820 -0.211 0.000 1.892 484 A HA -0.299 4.022 4.320 0.003 0.000 0.218 484 A C 1.923 179.326 177.584 -0.302 0.000 1.188 484 A CA 1.809 53.547 52.037 -0.499 0.000 0.631 484 A CB -0.921 17.414 19.000 -1.107 0.000 0.822 484 A HN 0.620 nan 8.150 nan 0.000 0.447 485 N N -0.525 118.076 118.700 -0.165 0.000 2.166 485 N HA -0.118 4.624 4.740 0.003 0.000 0.186 485 N C 1.775 177.188 175.510 -0.163 0.000 1.019 485 N CA 1.066 54.062 53.050 -0.089 0.000 0.856 485 N CB -0.411 38.051 38.487 -0.042 0.000 0.993 485 N HN 0.339 nan 8.380 nan 0.000 0.426 486 R N 1.311 121.687 120.500 -0.207 0.000 2.092 486 R HA 0.008 4.350 4.340 0.003 0.000 0.231 486 R C 2.117 177.905 176.300 -0.854 0.000 1.119 486 R CA 0.869 56.704 56.100 -0.443 0.000 0.970 486 R CB -0.534 29.635 30.300 -0.218 0.000 0.864 486 R HN 0.522 nan 8.270 nan 0.000 0.440 487 Q N -0.554 118.999 119.800 -0.411 0.000 2.079 487 Q HA -0.117 4.225 4.340 0.003 0.000 0.200 487 Q C 2.397 178.328 176.000 -0.115 0.000 0.974 487 Q CA 1.484 57.177 55.803 -0.183 0.000 0.840 487 Q CB -0.220 28.509 28.738 -0.014 0.000 0.898 487 Q HN 0.281 nan 8.270 nan 0.000 0.430 488 c N 0.884 119.429 118.600 -0.091 0.000 2.429 488 c HA -0.160 4.412 4.570 0.003 0.000 0.277 488 c C 2.590 176.715 174.090 0.058 0.000 1.262 488 c CA 0.831 57.203 56.329 0.071 0.000 1.733 488 c CB -0.805 41.764 42.510 0.098 0.000 2.010 488 c HN 0.539 nan 8.230 nan 0.000 0.483 489 Q N -0.287 119.455 119.800 -0.097 0.000 2.061 489 Q HA -0.181 4.160 4.340 0.003 0.000 0.204 489 Q C 1.977 178.027 176.000 0.085 0.000 0.984 489 Q CA 1.798 57.571 55.803 -0.051 0.000 0.846 489 Q CB -0.365 28.259 28.738 -0.189 0.000 0.902 489 Q HN 0.755 nan 8.270 nan 0.000 0.421 490 F N -0.039 119.965 119.950 0.089 0.000 2.161 490 F HA -0.224 4.304 4.527 0.002 0.000 0.300 490 F C 2.413 178.120 175.800 -0.154 0.000 1.089 490 F CA 0.891 58.898 58.000 0.012 0.000 1.282 490 F CB -0.163 38.862 39.000 0.041 0.000 1.010 490 F HN 0.087 nan 8.300 nan 0.000 0.485 491 T N -1.083 113.461 114.554 -0.017 0.000 2.939 491 T HA -0.009 4.343 4.350 0.003 0.000 0.254 491 T C 1.070 175.447 174.700 -0.538 0.000 1.041 491 T CA 0.884 62.765 62.100 -0.365 0.000 1.142 491 T CB -0.266 68.246 68.868 -0.593 0.000 0.874 491 T HN 0.131 nan 8.240 nan 0.000 0.452 492 F N 0.924 120.888 119.950 0.024 0.000 2.661 492 F HA 0.499 5.026 4.527 0.001 0.000 0.306 492 F C 1.327 177.142 175.800 0.025 0.000 1.094 492 F CA -0.213 57.792 58.000 0.009 0.000 1.254 492 F CB 0.724 39.726 39.000 0.004 0.000 1.040 492 F HN 0.310 nan 8.300 nan 0.000 0.562 493 G N 1.512 110.419 108.800 0.179 0.000 2.662 493 G HA2 -0.207 3.754 3.960 0.003 0.000 0.686 493 G HA3 -0.207 3.754 3.960 0.003 0.000 0.686 493 G C 0.498 175.520 174.900 0.202 0.000 1.271 493 G CA -0.249 44.989 45.100 0.230 0.000 0.816 493 G HN 0.428 nan 8.290 nan 0.000 0.608 494 E N -0.608 119.691 120.200 0.166 0.000 2.333 494 E HA -0.093 4.258 4.350 0.003 0.000 0.198 494 E C 1.040 177.645 176.600 0.009 0.000 1.007 494 E CA 1.491 57.902 56.400 0.018 0.000 0.845 494 E CB 0.042 29.687 29.700 -0.093 0.000 0.766 494 E HN 0.376 nan 8.360 nan 0.000 0.507 495 D N 0.736 121.159 120.400 0.037 0.000 2.348 495 D HA 0.035 4.677 4.640 0.003 0.000 0.211 495 D C 0.402 176.716 176.300 0.024 0.000 0.998 495 D CA 0.298 54.310 54.000 0.020 0.000 0.873 495 D CB 0.288 41.100 40.800 0.020 0.000 0.925 495 D HN 0.047 nan 8.370 nan 0.000 0.524 496 S N 0.130 115.862 115.700 0.053 0.000 2.585 496 S HA 0.335 4.806 4.470 0.003 0.000 0.273 496 S C 0.027 174.647 174.600 0.033 0.000 1.339 496 S CA -0.313 57.921 58.200 0.057 0.000 1.028 496 S CB 0.594 63.881 63.200 0.145 0.000 0.906 496 S HN 0.177 nan 8.310 nan 0.000 0.528 497 K N 2.023 122.441 120.400 0.031 0.000 2.533 497 K HA 0.335 4.657 4.320 0.003 0.000 0.284 497 K C -0.953 175.688 176.600 0.067 0.000 1.025 497 K CA -1.002 55.304 56.287 0.031 0.000 0.900 497 K CB 0.569 33.079 32.500 0.017 0.000 1.519 497 K HN 0.706 nan 8.250 nan 0.000 0.432 498 H N 0.258 119.296 119.070 -0.053 0.000 2.848 498 H HA 0.021 4.578 4.556 0.002 0.000 0.341 498 H C 0.098 175.421 175.328 -0.010 0.000 1.060 498 H CA -0.009 56.001 56.048 -0.063 0.000 1.444 498 H CB 1.236 30.916 29.762 -0.136 0.000 1.446 498 H HN 0.738 nan 8.280 nan 0.000 0.583 499 c N 5.748 124.127 118.600 -0.368 0.000 6.476 499 c HA 0.179 4.750 4.570 0.003 0.000 0.265 499 c C -0.977 172.862 174.090 -0.418 0.000 1.505 499 c CA -0.046 56.111 56.329 -0.287 0.000 1.778 499 c CB -1.229 41.219 42.510 -0.103 0.000 1.938 499 c HN 0.850 nan 8.230 nan 0.000 0.478 506 c N 1.007 118.540 118.600 -1.778 0.000 5.863 506 c HA -0.258 4.313 4.570 0.003 0.000 0.319 506 c C 2.623 176.443 174.090 -0.449 0.000 2.357 506 c CA 1.815 57.460 56.329 -1.140 0.000 2.115 506 c CB -2.519 39.664 42.510 -0.545 0.000 3.146 506 c HN 1.402 nan 8.230 nan 0.000 0.319 507 S N -1.286 114.268 115.700 -0.244 0.000 2.421 507 S HA 0.189 4.660 4.470 0.003 0.000 0.224 507 S C 0.523 175.207 174.600 0.140 0.000 1.035 507 S CA 1.457 59.651 58.200 -0.009 0.000 0.953 507 S CB 0.082 63.289 63.200 0.011 0.000 0.810 507 S HN 0.693 nan 8.310 nan 0.000 0.497 508 T N 2.361 117.072 114.554 0.262 0.000 2.928 508 T HA 0.526 4.878 4.350 0.003 0.000 0.296 508 T C -1.421 173.653 174.700 0.624 0.000 1.000 508 T CA -0.544 61.764 62.100 0.347 0.000 0.989 508 T CB 2.008 71.035 68.868 0.264 0.000 1.005 508 T HN 0.198 nan 8.240 nan 0.000 0.442 509 L N 4.012 125.512 121.223 0.462 0.000 2.278 509 L HA 0.605 4.946 4.340 0.003 0.000 0.287 509 L C -1.408 175.548 176.870 0.143 0.000 1.072 509 L CA -0.229 54.814 54.840 0.337 0.000 0.819 509 L CB 0.055 42.168 42.059 0.090 0.000 1.176 509 L HN 0.631 nan 8.230 nan 0.000 0.435 510 W N 4.509 125.930 121.300 0.201 0.000 2.512 510 W HA 0.650 5.312 4.660 0.004 0.000 0.335 510 W C -0.512 176.015 176.519 0.013 0.000 1.088 510 W CA -0.222 57.159 57.345 0.059 0.000 1.236 510 W CB 1.656 31.117 29.460 0.002 0.000 1.307 510 W HN 0.448 nan 8.180 nan 0.000 0.567 511 c N 1.370 120.067 118.600 0.162 0.000 2.888 511 c HA 0.579 5.151 4.570 0.003 0.000 0.308 511 c C 0.497 174.537 174.090 -0.083 0.000 1.213 511 c CA -0.844 55.511 56.329 0.043 0.000 1.461 511 c CB 1.051 43.634 42.510 0.120 0.000 1.934 511 c HN 0.730 nan 8.230 nan 0.000 0.474 512 T N 0.468 114.988 114.554 -0.057 0.000 2.856 512 T HA 0.616 4.968 4.350 0.003 0.000 0.306 512 T C 0.263 174.889 174.700 -0.123 0.000 1.062 512 T CA 0.247 62.303 62.100 -0.073 0.000 1.083 512 T CB 1.030 69.874 68.868 -0.040 0.000 0.984 512 T HN 1.373 nan 8.240 nan 0.000 0.542 519 L N 4.054 125.257 121.223 -0.035 0.000 2.865 519 L HA 0.216 4.558 4.340 0.003 0.000 0.283 519 L C -0.321 176.522 176.870 -0.045 0.000 1.101 519 L CA 1.141 55.956 54.840 -0.043 0.000 1.061 519 L CB -0.162 41.866 42.059 -0.051 0.000 1.437 519 L HN 0.437 nan 8.230 nan 0.000 0.460 520 V N 5.823 125.711 119.914 -0.042 0.000 2.394 520 V HA 0.373 4.495 4.120 0.003 0.000 0.282 520 V C 0.045 176.112 176.094 -0.045 0.000 1.031 520 V CA -0.443 61.833 62.300 -0.041 0.000 0.881 520 V CB 1.330 33.130 31.823 -0.039 0.000 0.982 520 V HN 0.920 nan 8.190 nan 0.000 0.451 521 c N 5.200 123.791 118.600 -0.016 0.000 2.614 521 c HA 0.839 5.410 4.570 0.003 0.000 0.320 521 c C -0.188 173.982 174.090 0.134 0.000 1.200 521 c CA -0.753 55.600 56.329 0.040 0.000 1.700 521 c CB 1.532 44.078 42.510 0.059 0.000 2.275 521 c HN 0.968 nan 8.230 nan 0.000 0.492 522 Q N 0.439 120.255 119.800 0.026 0.000 2.511 522 Q HA 0.820 5.162 4.340 0.003 0.000 0.289 522 Q C -1.360 174.363 176.000 -0.462 0.000 1.021 522 Q CA -0.426 55.245 55.803 -0.219 0.000 0.785 522 Q CB 2.218 30.653 28.738 -0.505 0.000 1.472 522 Q HN 0.603 nan 8.270 nan 0.000 0.411 523 T N -0.634 113.557 114.554 -0.606 0.000 2.853 523 T HA 0.391 4.743 4.350 0.003 0.000 0.311 523 T C -0.888 173.554 174.700 -0.430 0.000 1.307 523 T CA -0.587 61.142 62.100 -0.618 0.000 1.019 523 T CB 1.696 69.646 68.868 -1.531 0.000 1.264 523 T HN 0.634 nan 8.240 nan 0.000 0.497 524 K N 1.288 121.495 120.400 -0.321 0.000 2.373 524 K HA 0.140 4.462 4.320 0.003 0.000 0.202 524 K C -0.211 175.875 176.600 -0.856 0.000 1.025 524 K CA -0.326 55.654 56.287 -0.512 0.000 1.115 524 K CB 0.084 32.353 32.500 -0.385 0.000 0.858 524 K HN 0.709 nan 8.250 nan 0.000 0.525 525 H N -0.697 118.021 119.070 -0.587 0.000 2.903 525 H HA -0.156 4.400 4.556 0.001 0.000 0.285 525 H C -0.513 174.566 175.328 -0.415 0.000 1.231 525 H CA 0.755 56.522 56.048 -0.469 0.000 1.135 525 H CB -2.506 27.017 29.762 -0.399 0.000 1.328 525 H HN 0.159 nan 8.280 nan 0.000 0.388 526 F N 0.756 120.696 119.950 -0.017 0.000 2.399 526 F HA 0.409 4.936 4.527 0.001 0.000 0.328 526 F C -1.597 174.245 175.800 0.069 0.000 1.084 526 F CA -2.186 55.810 58.000 -0.007 0.000 1.053 526 F CB 1.093 40.077 39.000 -0.028 0.000 1.209 526 F HN -0.150 nan 8.300 nan 0.000 0.502 527 P HA 0.045 nan 4.420 nan 0.000 0.276 527 P C -1.173 176.369 177.300 0.404 0.000 1.261 527 P CA -0.525 62.749 63.100 0.289 0.000 0.800 527 P CB 0.452 32.243 31.700 0.153 0.000 1.066 528 W N 0.247 121.601 121.300 0.089 0.000 2.190 528 W HA 0.443 5.104 4.660 0.002 0.000 0.330 528 W C 0.618 177.170 176.519 0.055 0.000 1.299 528 W CA -0.461 56.929 57.345 0.075 0.000 1.215 528 W CB -0.956 28.537 29.460 0.054 0.000 1.147 528 W HN 0.345 nan 8.180 nan 0.000 0.563 529 A N 3.090 126.077 122.820 0.279 0.000 2.531 529 A HA 0.016 4.338 4.320 0.003 0.000 0.236 529 A C 0.247 177.896 177.584 0.109 0.000 1.062 529 A CA -0.250 51.897 52.037 0.183 0.000 0.760 529 A CB -0.081 19.027 19.000 0.180 0.000 0.995 529 A HN 0.555 nan 8.150 nan 0.000 0.501 530 D N 0.830 121.234 120.400 0.007 0.000 2.493 530 D HA 0.361 5.002 4.640 0.003 0.000 0.240 530 D C 1.309 177.453 176.300 -0.259 0.000 1.142 530 D CA 2.043 55.943 54.000 -0.167 0.000 0.872 530 D CB 0.767 41.448 40.800 -0.197 0.000 1.173 530 D HN 1.083 nan 8.370 nan 0.000 0.467 531 G N 2.067 110.561 108.800 -0.509 0.000 2.213 531 G HA2 -0.250 3.712 3.960 0.003 0.000 0.226 531 G HA3 -0.250 3.712 3.960 0.003 0.000 0.226 531 G C 0.537 175.503 174.900 0.111 0.000 0.992 531 G CA 0.071 44.854 45.100 -0.530 0.000 0.632 531 G HN 0.564 nan 8.290 nan 0.000 0.511 532 T N 1.965 116.605 114.554 0.145 0.000 2.853 532 T HA 0.439 4.791 4.350 0.003 0.000 0.298 532 T C 0.762 175.696 174.700 0.391 0.000 0.978 532 T CA 0.892 63.167 62.100 0.292 0.000 1.152 532 T CB 1.473 70.565 68.868 0.374 0.000 0.914 532 T HN 0.705 nan 8.240 nan 0.000 0.539 533 S N 1.642 117.552 115.700 0.351 0.000 2.525 533 S HA 0.069 4.541 4.470 0.003 0.000 0.285 533 S C 0.852 175.668 174.600 0.359 0.000 1.283 533 S CA -0.880 57.513 58.200 0.322 0.000 1.072 533 S CB -0.551 62.778 63.200 0.216 0.000 0.867 533 S HN 0.941 nan 8.310 nan 0.000 0.492 534 c N 2.884 121.659 118.600 0.292 0.000 2.814 534 c HA 0.821 5.392 4.570 0.003 0.000 0.242 534 c C 0.692 174.876 174.090 0.156 0.000 1.704 534 c CA -0.290 56.184 56.329 0.241 0.000 1.608 534 c CB -1.417 41.130 42.510 0.063 0.000 2.939 534 c HN 1.257 nan 8.230 nan 0.000 0.512 535 G N 0.867 109.756 108.800 0.150 0.000 2.440 535 G HA2 0.164 4.125 3.960 0.003 0.000 0.684 535 G HA3 0.164 4.125 3.960 0.003 0.000 0.684 535 G C -1.009 173.932 174.900 0.067 0.000 1.309 535 G CA -0.606 44.552 45.100 0.097 0.000 0.931 535 G HN 0.736 nan 8.290 nan 0.000 0.612 536 E N 0.076 120.301 120.200 0.042 0.000 2.417 536 E HA 0.432 4.784 4.350 0.003 0.000 0.261 536 E C 1.494 178.088 176.600 -0.010 0.000 1.000 536 E CA 1.586 57.994 56.400 0.015 0.000 0.919 536 E CB -0.009 29.697 29.700 0.010 0.000 0.955 536 E HN 2.395 nan 8.360 nan 0.000 0.455 537 G N 3.874 112.647 108.800 -0.045 0.000 2.162 537 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 537 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 537 G C -0.155 174.678 174.900 -0.113 0.000 0.976 537 G CA 0.679 45.722 45.100 -0.095 0.000 0.655 537 G HN 0.515 nan 8.290 nan 0.000 0.533 538 K N -0.934 119.438 120.400 -0.047 0.000 2.443 538 K HA 0.757 5.079 4.320 0.003 0.000 0.251 538 K C -0.459 176.252 176.600 0.186 0.000 0.972 538 K CA -0.713 55.593 56.287 0.032 0.000 0.833 538 K CB 2.204 34.746 32.500 0.070 0.000 1.317 538 K HN 0.430 nan 8.250 nan 0.000 0.441 539 W N -0.736 120.582 121.300 0.030 0.000 3.005 539 W HA 0.437 5.099 4.660 0.004 0.000 0.343 539 W C -1.618 174.915 176.519 0.023 0.000 1.243 539 W CA -1.621 55.754 57.345 0.051 0.000 1.186 539 W CB -0.676 28.823 29.460 0.064 0.000 1.453 539 W HN 0.469 nan 8.180 nan 0.000 0.575 540 c N 3.350 122.019 118.600 0.115 0.000 2.514 540 c HA 0.672 5.244 4.570 0.003 0.000 0.392 540 c C 0.278 174.220 174.090 -0.247 0.000 1.294 540 c CA -0.271 56.020 56.329 -0.062 0.000 1.957 540 c CB -1.069 41.439 42.510 -0.004 0.000 2.541 540 c HN 0.323 nan 8.230 nan 0.000 0.569 541 I N 4.087 124.544 120.570 -0.187 0.000 2.512 541 I HA 0.271 4.442 4.170 0.003 0.000 0.287 541 I C -0.165 175.836 176.117 -0.192 0.000 1.069 541 I CA -0.168 60.998 61.300 -0.224 0.000 1.056 541 I CB 1.376 39.265 38.000 -0.186 0.000 1.229 541 I HN 0.712 nan 8.210 nan 0.000 0.429 542 N N 4.439 122.973 118.700 -0.277 0.000 2.721 542 N HA -0.201 4.541 4.740 0.003 0.000 0.249 542 N C 1.018 176.409 175.510 -0.198 0.000 1.072 542 N CA 1.420 54.207 53.050 -0.437 0.000 0.710 542 N CB -0.892 37.301 38.487 -0.490 0.000 0.993 542 N HN 1.176 nan 8.380 nan 0.000 0.547 543 G N -1.281 107.440 108.800 -0.131 0.000 2.176 543 G HA2 -0.339 3.623 3.960 0.003 0.000 0.252 543 G HA3 -0.339 3.623 3.960 0.003 0.000 0.252 543 G C -0.148 174.685 174.900 -0.111 0.000 1.024 543 G CA 0.889 45.936 45.100 -0.088 0.000 0.755 543 G HN 0.562 nan 8.290 nan 0.000 0.507 544 K N -1.044 119.287 120.400 -0.114 0.000 2.422 544 K HA 0.561 4.883 4.320 0.003 0.000 0.251 544 K C -0.268 176.283 176.600 -0.081 0.000 0.933 544 K CA -0.710 55.522 56.287 -0.092 0.000 0.798 544 K CB 2.214 34.684 32.500 -0.049 0.000 1.238 544 K HN 0.244 nan 8.250 nan 0.000 0.428 545 c N 4.500 123.053 118.600 -0.079 0.000 2.289 545 c HA 0.475 5.047 4.570 0.003 0.000 0.340 545 c C 0.140 174.253 174.090 0.038 0.000 1.152 545 c CA -0.347 55.966 56.329 -0.027 0.000 1.650 545 c CB -1.704 40.769 42.510 -0.062 0.000 2.203 545 c HN 0.541 nan 8.230 nan 0.000 0.511 546 V N 5.215 125.196 119.914 0.112 0.000 2.994 546 V HA 0.658 4.779 4.120 0.003 0.000 0.318 546 V C -0.113 176.079 176.094 0.164 0.000 1.085 546 V CA -0.822 61.554 62.300 0.126 0.000 0.998 546 V CB 1.365 33.266 31.823 0.130 0.000 1.063 546 V HN 0.710 nan 8.190 nan 0.000 0.447 547 N N 1.653 120.408 118.700 0.092 0.000 2.513 547 N HA 0.249 4.991 4.740 0.003 0.000 0.268 547 N C 0.735 176.247 175.510 0.003 0.000 1.180 547 N CA -0.013 53.054 53.050 0.028 0.000 0.948 547 N CB 1.080 39.571 38.487 0.007 0.000 1.083 547 N HN 0.721 nan 8.380 nan 0.000 0.455 548 K N 1.043 121.319 120.400 -0.206 0.000 2.097 548 K HA 0.021 4.342 4.320 0.003 0.000 0.206 548 K C 0.145 176.646 176.600 -0.165 0.000 1.049 548 K CA 0.818 56.840 56.287 -0.442 0.000 0.933 548 K CB 0.011 32.008 32.500 -0.837 0.000 0.717 548 K HN 0.402 nan 8.250 nan 0.000 0.442 549 L N 2.762 123.917 121.223 -0.113 0.000 2.283 549 L HA 0.118 4.460 4.340 0.003 0.000 0.287 549 L C -0.239 176.629 176.870 -0.003 0.000 1.073 549 L CA -0.859 53.952 54.840 -0.049 0.000 0.822 549 L CB 0.852 42.880 42.059 -0.052 0.000 1.186 549 L HN -0.075 nan 8.230 nan 0.000 0.436 550 V N 2.433 122.362 119.914 0.025 0.000 2.498 550 V HA 0.499 4.620 4.120 0.003 0.000 0.279 550 V C -1.071 175.038 176.094 0.026 0.000 1.048 550 V CA -1.311 61.013 62.300 0.040 0.000 0.967 550 V CB 0.023 31.884 31.823 0.064 0.000 0.988 550 V HN 0.688 nan 8.190 nan 0.000 0.473 551 P HA 0.000 nan 4.420 nan 0.000 0.216 551 P CA 0.000 63.110 63.100 0.017 0.000 0.800 551 P CB 0.000 31.709 31.700 0.016 0.000 0.726