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 2ziv_1_B DATA FIRST_RESID 247 DATA SEQUENCE ECLKHIIVVL DPVLLQMEGG GQLLGALQTM ECRCVIEAQA VPCSVTWRRX DATA SEQUENCE XXXXXXXXDW VEEPTVLVLL RAEAFVSMID NGKXXXXXXX XXXXXTLQGF DATA SEQUENCE VTDITAKTAG KALSLVIVDQ EKYFRSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXQLPEVSRV DAEEALVDLQ LHTEAQAQIV QSWKELADFT CAFTKAVAEA DATA SEQUENCE PXXXLRDETT FSFCLESDWA GGVKVDLAGR GLALVWRRQI QQLNRVSLEM DATA SEQUENCE ASAVVNAYPS PQLLVQAYQQ CFSDKERQNL LADIQVRRGE XXXSTSRRIG DATA SEQUENCE PELSRRIYLQ MTTLQPHLSL DS 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 247 E HA 0.000 nan 4.350 nan 0.000 0.291 247 E C 0.000 176.583 176.600 -0.028 0.000 1.382 247 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 247 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 248 C N 5.154 124.439 119.300 -0.026 0.000 2.919 248 C HA 0.436 4.895 4.460 -0.001 0.000 0.337 248 C C 0.456 175.413 174.990 -0.056 0.000 1.039 248 C CA -0.427 58.561 59.018 -0.050 0.000 1.373 248 C CB -0.835 26.891 27.740 -0.024 0.000 1.843 248 C HN 0.744 nan 8.230 nan 0.000 0.493 249 L N 3.342 124.524 121.223 -0.067 0.000 2.509 249 L HA 0.114 4.454 4.340 -0.001 0.000 0.222 249 L C 2.355 179.170 176.870 -0.091 0.000 1.123 249 L CA 0.533 55.343 54.840 -0.051 0.000 0.856 249 L CB -0.298 41.745 42.059 -0.026 0.000 0.985 249 L HN 0.631 nan 8.230 nan 0.000 0.456 250 K N -0.258 120.042 120.400 -0.167 0.000 2.218 250 K HA -0.169 4.151 4.320 -0.001 0.000 0.205 250 K C 1.497 177.955 176.600 -0.236 0.000 1.046 250 K CA 1.052 57.209 56.287 -0.217 0.000 0.933 250 K CB -0.219 32.106 32.500 -0.292 0.000 0.728 250 K HN 0.433 nan 8.250 nan 0.000 0.454 251 H N -0.272 118.769 119.070 -0.050 0.000 2.539 251 H HA 0.136 4.691 4.556 -0.001 0.000 0.267 251 H C 0.513 175.662 175.328 -0.298 0.000 0.982 251 H CA 0.249 56.228 56.048 -0.115 0.000 1.146 251 H CB 0.277 30.017 29.762 -0.038 0.000 1.382 251 H HN 0.014 nan 8.280 nan 0.000 0.577 252 I N 1.561 122.055 120.570 -0.127 0.000 2.488 252 I HA 0.180 4.350 4.170 -0.001 0.000 0.299 252 I C -0.004 176.003 176.117 -0.183 0.000 0.984 252 I CA -0.828 60.387 61.300 -0.141 0.000 1.250 252 I CB 1.632 39.629 38.000 -0.005 0.000 1.389 252 I HN -0.134 nan 8.210 nan 0.000 0.488 253 I N 5.691 126.141 120.570 -0.200 0.000 2.447 253 I HA 0.303 4.472 4.170 -0.001 0.000 0.287 253 I C -0.147 175.916 176.117 -0.090 0.000 1.023 253 I CA -0.517 60.673 61.300 -0.183 0.000 1.083 253 I CB 1.804 39.606 38.000 -0.330 0.000 1.245 253 I HN 0.066 nan 8.210 nan 0.000 0.434 254 V N 6.603 126.457 119.914 -0.100 0.000 2.465 254 V HA 0.475 4.594 4.120 -0.001 0.000 0.279 254 V C -0.029 175.909 176.094 -0.259 0.000 1.045 254 V CA -0.695 61.448 62.300 -0.261 0.000 0.938 254 V CB 1.596 33.301 31.823 -0.196 0.000 0.986 254 V HN 0.419 nan 8.190 nan 0.000 0.467 255 V N 6.492 126.188 119.914 -0.363 0.000 2.409 255 V HA 0.529 4.648 4.120 -0.001 0.000 0.291 255 V C -0.432 175.498 176.094 -0.272 0.000 1.020 255 V CA -0.430 61.724 62.300 -0.243 0.000 0.848 255 V CB 1.444 33.154 31.823 -0.188 0.000 0.990 255 V HN 0.628 nan 8.190 nan 0.000 0.430 256 L N 3.550 124.663 121.223 -0.183 0.000 2.342 256 L HA 0.603 4.942 4.340 -0.001 0.000 0.271 256 L C -0.318 176.489 176.870 -0.105 0.000 1.008 256 L CA -0.401 54.343 54.840 -0.160 0.000 0.818 256 L CB 1.727 43.706 42.059 -0.134 0.000 1.296 256 L HN 0.530 nan 8.230 nan 0.000 0.427 257 D N 2.382 122.728 120.400 -0.090 0.000 2.264 257 D HA 0.299 4.939 4.640 -0.001 0.000 0.250 257 D C -1.571 174.703 176.300 -0.044 0.000 1.113 257 D CA -1.590 52.376 54.000 -0.057 0.000 0.871 257 D CB 1.618 42.391 40.800 -0.044 0.000 1.167 257 D HN 0.240 nan 8.370 nan 0.000 0.447 258 P HA -0.190 nan 4.420 nan 0.000 0.216 258 P C 1.538 178.822 177.300 -0.026 0.000 1.150 258 P CA 1.053 64.135 63.100 -0.031 0.000 0.837 258 P CB -0.122 31.564 31.700 -0.024 0.000 0.786 259 V N -2.424 117.481 119.914 -0.014 0.000 2.720 259 V HA -0.165 3.955 4.120 -0.001 0.000 0.256 259 V C 2.294 178.386 176.094 -0.003 0.000 1.082 259 V CA 1.320 63.618 62.300 -0.004 0.000 1.101 259 V CB -1.697 30.132 31.823 0.011 0.000 0.693 259 V HN -0.064 nan 8.190 nan 0.000 0.479 260 L N 0.155 121.372 121.223 -0.010 0.000 2.007 260 L HA 0.102 4.442 4.340 -0.001 0.000 0.205 260 L C 2.312 179.162 176.870 -0.034 0.000 1.073 260 L CA 1.994 56.832 54.840 -0.003 0.000 0.744 260 L CB -0.462 41.587 42.059 -0.016 0.000 0.898 260 L HN 0.296 nan 8.230 nan 0.000 0.435 261 L N -0.669 120.522 121.223 -0.052 0.000 2.265 261 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 261 L C 2.276 179.090 176.870 -0.093 0.000 1.117 261 L CA 0.862 55.656 54.840 -0.077 0.000 0.782 261 L CB -0.647 41.373 42.059 -0.065 0.000 0.914 261 L HN 0.430 nan 8.230 nan 0.000 0.441 262 Q N -0.403 119.356 119.800 -0.068 0.000 2.482 262 Q HA 0.071 4.411 4.340 -0.001 0.000 0.209 262 Q C 0.472 176.419 176.000 -0.087 0.000 0.961 262 Q CA 0.233 55.996 55.803 -0.066 0.000 0.945 262 Q CB 0.125 28.841 28.738 -0.037 0.000 1.012 262 Q HN 0.518 nan 8.270 nan 0.000 0.515 263 M N -0.185 119.340 119.600 -0.124 0.000 2.291 263 M HA 0.052 4.532 4.480 -0.001 0.000 0.324 263 M C 1.030 177.091 176.300 -0.399 0.000 1.148 263 M CA 0.003 55.197 55.300 -0.178 0.000 1.104 263 M CB 0.784 33.322 32.600 -0.102 0.000 1.483 263 M HN 0.022 nan 8.290 nan 0.000 0.467 264 E N 1.405 121.340 120.200 -0.441 0.000 2.169 264 E HA -0.198 4.151 4.350 -0.001 0.000 0.202 264 E C 1.432 177.432 176.600 -0.999 0.000 1.016 264 E CA 1.509 57.575 56.400 -0.556 0.000 0.817 264 E CB -0.243 29.284 29.700 -0.289 0.000 0.736 264 E HN 0.977 nan 8.360 nan 0.000 0.462 265 G N -0.169 107.459 108.800 -1.954 0.000 3.371 265 G HA2 0.147 4.106 3.960 -0.001 0.000 0.248 265 G HA3 0.147 4.106 3.960 -0.001 0.000 0.248 265 G C 1.067 175.602 174.900 -0.607 0.000 1.161 265 G CA 0.234 44.448 45.100 -1.476 0.000 0.796 265 G HN 0.288 nan 8.290 nan 0.000 0.539 266 G N 1.415 109.924 108.800 -0.485 0.000 2.480 266 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.216 266 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.216 266 G C 1.766 176.577 174.900 -0.150 0.000 1.200 266 G CA 1.279 46.240 45.100 -0.232 0.000 0.782 266 G HN 0.444 nan 8.290 nan 0.000 0.554 267 G N -0.024 108.685 108.800 -0.151 0.000 2.440 267 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.218 267 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.218 267 G C 1.736 176.595 174.900 -0.068 0.000 1.154 267 G CA 1.293 46.336 45.100 -0.095 0.000 0.767 267 G HN 0.541 nan 8.290 nan 0.000 0.552 268 Q N -0.422 119.328 119.800 -0.082 0.000 2.135 268 Q HA -0.043 4.296 4.340 -0.001 0.000 0.204 268 Q C 2.410 178.419 176.000 0.015 0.000 0.981 268 Q CA 1.059 56.849 55.803 -0.022 0.000 0.856 268 Q CB -0.202 28.532 28.738 -0.007 0.000 0.902 268 Q HN 0.530 nan 8.270 nan 0.000 0.425 269 L N -0.029 121.199 121.223 0.009 0.000 2.005 269 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 269 L C 2.344 179.223 176.870 0.016 0.000 1.072 269 L CA 0.894 55.760 54.840 0.043 0.000 0.744 269 L CB -0.337 41.752 42.059 0.049 0.000 0.895 269 L HN 0.383 nan 8.230 nan 0.000 0.433 270 L N 0.361 121.575 121.223 -0.015 0.000 2.042 270 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 270 L C 2.333 179.197 176.870 -0.009 0.000 1.076 270 L CA 2.248 57.076 54.840 -0.021 0.000 0.749 270 L CB -1.375 40.662 42.059 -0.036 0.000 0.893 270 L HN 0.262 nan 8.230 nan 0.000 0.432 271 G N -1.227 107.569 108.800 -0.008 0.000 2.418 271 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 271 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 271 G C 1.608 176.516 174.900 0.013 0.000 1.158 271 G CA 0.964 46.064 45.100 0.000 0.000 0.771 271 G HN 0.659 nan 8.290 nan 0.000 0.545 272 A N 0.637 123.472 122.820 0.025 0.000 1.877 272 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 272 A C 2.441 180.047 177.584 0.037 0.000 1.186 272 A CA 1.335 53.395 52.037 0.038 0.000 0.620 272 A CB -0.461 18.573 19.000 0.058 0.000 0.822 272 A HN 0.350 nan 8.150 nan 0.000 0.443 273 L N -1.189 120.054 121.223 0.034 0.000 2.131 273 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 273 L C 2.841 179.724 176.870 0.021 0.000 1.092 273 L CA 1.544 56.404 54.840 0.034 0.000 0.759 273 L CB -0.492 41.579 42.059 0.021 0.000 0.903 273 L HN 0.495 nan 8.230 nan 0.000 0.435 274 Q N -0.540 119.267 119.800 0.012 0.000 2.119 274 Q HA -0.191 4.149 4.340 -0.001 0.000 0.201 274 Q C 2.336 178.342 176.000 0.010 0.000 0.972 274 Q CA 2.208 58.015 55.803 0.007 0.000 0.847 274 Q CB -0.066 28.673 28.738 0.002 0.000 0.903 274 Q HN 0.624 nan 8.270 nan 0.000 0.433 275 T N -1.198 113.365 114.554 0.014 0.000 2.720 275 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 275 T C 0.990 175.698 174.700 0.014 0.000 1.037 275 T CA 0.705 62.813 62.100 0.014 0.000 1.144 275 T CB -0.228 68.651 68.868 0.018 0.000 0.864 275 T HN 0.076 nan 8.240 nan 0.000 0.444 276 M N 1.475 121.086 119.600 0.018 0.000 2.207 276 M HA 0.156 4.636 4.480 -0.001 0.000 0.311 276 M C 0.761 177.065 176.300 0.008 0.000 1.127 276 M CA 0.216 55.525 55.300 0.016 0.000 1.181 276 M CB 0.268 32.884 32.600 0.025 0.000 1.409 276 M HN 0.198 nan 8.290 nan 0.000 0.461 277 E N 1.160 121.360 120.200 -0.000 0.000 2.545 277 E HA 0.115 4.465 4.350 -0.001 0.000 0.271 277 E C -0.845 175.745 176.600 -0.016 0.000 1.508 277 E CA -0.347 56.047 56.400 -0.011 0.000 1.774 277 E CB -0.478 29.209 29.700 -0.023 0.000 1.460 277 E HN 0.551 nan 8.360 nan 0.000 0.449 278 C N -0.847 118.451 119.300 -0.004 0.000 2.455 278 C HA 0.555 5.015 4.460 -0.001 0.000 0.320 278 C C 0.193 175.180 174.990 -0.006 0.000 1.226 278 C CA -1.512 57.503 59.018 -0.006 0.000 1.569 278 C CB 1.222 28.976 27.740 0.024 0.000 2.200 278 C HN 0.366 nan 8.230 nan 0.000 0.491 279 R N 1.763 122.252 120.500 -0.017 0.000 2.389 279 R HA 0.495 4.835 4.340 -0.001 0.000 0.295 279 R C -0.933 175.352 176.300 -0.025 0.000 1.075 279 R CA 0.013 56.108 56.100 -0.008 0.000 1.005 279 R CB 0.266 30.575 30.300 0.014 0.000 0.987 279 R HN 0.959 nan 8.270 nan 0.000 0.452 280 C N 4.580 123.867 119.300 -0.021 0.000 2.329 280 C HA 0.509 4.968 4.460 -0.001 0.000 0.329 280 C C -0.209 174.761 174.990 -0.033 0.000 1.275 280 C CA -0.674 58.319 59.018 -0.043 0.000 1.726 280 C CB 1.126 28.840 27.740 -0.043 0.000 2.291 280 C HN 0.540 nan 8.230 nan 0.000 0.514 281 V N 4.829 124.713 119.914 -0.050 0.000 2.628 281 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 281 V C -0.289 175.774 176.094 -0.052 0.000 1.045 281 V CA -0.383 61.898 62.300 -0.031 0.000 0.905 281 V CB 1.923 33.738 31.823 -0.014 0.000 0.997 281 V HN 0.706 nan 8.190 nan 0.000 0.436 282 I N 4.364 124.912 120.570 -0.036 0.000 2.382 282 I HA 0.538 4.707 4.170 -0.001 0.000 0.285 282 I C -0.162 175.936 176.117 -0.031 0.000 1.007 282 I CA -0.175 61.099 61.300 -0.043 0.000 1.142 282 I CB 1.162 39.140 38.000 -0.036 0.000 1.289 282 I HN 0.665 nan 8.210 nan 0.000 0.453 283 E N 3.827 124.004 120.200 -0.038 0.000 2.445 283 E HA 0.726 5.076 4.350 -0.001 0.000 0.273 283 E C -0.942 175.641 176.600 -0.029 0.000 0.961 283 E CA -1.194 55.190 56.400 -0.026 0.000 0.807 283 E CB 2.053 31.741 29.700 -0.020 0.000 1.362 283 E HN 0.571 nan 8.360 nan 0.000 0.453 284 A N 1.466 124.275 122.820 -0.018 0.000 2.366 284 A HA 0.231 4.551 4.320 -0.001 0.000 0.272 284 A C -0.295 177.279 177.584 -0.018 0.000 1.135 284 A CA -0.396 51.632 52.037 -0.015 0.000 0.804 284 A CB 0.382 19.379 19.000 -0.006 0.000 1.064 284 A HN 0.334 nan 8.150 nan 0.000 0.499 285 Q N 1.070 120.857 119.800 -0.022 0.000 2.214 285 Q HA 0.448 4.788 4.340 -0.001 0.000 0.251 285 Q C 1.338 177.331 176.000 -0.011 0.000 0.936 285 Q CA 0.202 55.990 55.803 -0.026 0.000 0.894 285 Q CB 1.685 30.398 28.738 -0.042 0.000 1.252 285 Q HN 0.837 nan 8.270 nan 0.000 0.448 286 A N 2.062 124.876 122.820 -0.010 0.000 1.903 286 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 286 A C 0.954 178.537 177.584 -0.001 0.000 1.191 286 A CA 1.793 53.828 52.037 -0.003 0.000 0.638 286 A CB -0.116 18.882 19.000 -0.003 0.000 0.823 286 A HN 0.427 nan 8.150 nan 0.000 0.451 287 V N 0.381 120.291 119.914 -0.007 0.000 2.350 287 V HA 0.505 4.625 4.120 -0.001 0.000 0.285 287 V C -2.923 173.180 176.094 0.015 0.000 1.014 287 V CA -2.795 59.506 62.300 0.001 0.000 0.831 287 V CB 1.341 33.146 31.823 -0.029 0.000 1.000 287 V HN 0.169 nan 8.190 nan 0.000 0.433 288 P HA 0.041 nan 4.420 nan 0.000 0.264 288 P C 0.433 177.764 177.300 0.052 0.000 1.173 288 P CA 0.466 63.592 63.100 0.043 0.000 0.761 288 P CB 0.143 31.880 31.700 0.062 0.000 0.794 289 C N 2.233 121.551 119.300 0.031 0.000 4.424 289 C HA -0.072 4.387 4.460 -0.001 0.000 0.304 289 C C 0.452 175.453 174.990 0.018 0.000 1.344 289 C CA 1.089 60.128 59.018 0.034 0.000 2.033 289 C CB -2.815 24.968 27.740 0.071 0.000 1.264 289 C HN 0.805 nan 8.230 nan 0.000 0.750 290 S N -0.808 114.878 115.700 -0.024 0.000 2.595 290 S HA 0.824 5.294 4.470 -0.001 0.000 0.281 290 S C -0.701 173.811 174.600 -0.147 0.000 1.117 290 S CA -0.011 58.151 58.200 -0.062 0.000 0.873 290 S CB 2.174 65.347 63.200 -0.045 0.000 1.108 290 S HN 1.812 nan 8.310 nan 0.000 0.477 291 V N 1.598 121.362 119.914 -0.250 0.000 2.604 291 V HA 0.905 5.025 4.120 -0.001 0.000 0.305 291 V C -0.268 175.391 176.094 -0.725 0.000 1.043 291 V CA 0.401 62.412 62.300 -0.481 0.000 0.888 291 V CB 1.357 32.839 31.823 -0.570 0.000 0.995 291 V HN 1.444 nan 8.190 nan 0.000 0.429 292 T N 2.685 116.799 114.554 -0.732 0.000 2.724 292 T HA 0.755 5.105 4.350 -0.001 0.000 0.274 292 T C -0.802 173.491 174.700 -0.679 0.000 0.984 292 T CA -0.770 61.019 62.100 -0.519 0.000 1.024 292 T CB 1.902 70.688 68.868 -0.136 0.000 1.320 292 T HN 0.813 nan 8.240 nan 0.000 0.555 293 W N -0.432 120.840 121.300 -0.046 0.000 3.083 293 W HA 0.654 5.314 4.660 -0.001 0.000 0.333 293 W C -0.403 176.075 176.519 -0.069 0.000 1.217 293 W CA -0.907 56.402 57.345 -0.061 0.000 1.170 293 W CB 2.540 31.977 29.460 -0.038 0.000 1.437 293 W HN 0.727 nan 8.180 nan 0.000 0.557 294 R N 0.590 121.145 120.500 0.093 0.000 2.764 294 R HA 0.712 5.051 4.340 -0.001 0.000 0.270 294 R C -0.798 175.369 176.300 -0.222 0.000 1.014 294 R CA -1.001 55.073 56.100 -0.043 0.000 0.904 294 R CB 3.143 33.388 30.300 -0.091 0.000 1.236 294 R HN 0.635 nan 8.270 nan 0.000 0.466 306 W N 1.542 122.856 121.300 0.023 0.000 2.295 306 W HA 0.281 4.941 4.660 -0.001 0.000 0.335 306 W C 0.569 177.108 176.519 0.033 0.000 1.351 306 W CA -0.781 56.583 57.345 0.032 0.000 1.273 306 W CB 0.940 30.423 29.460 0.038 0.000 1.214 306 W HN -0.088 nan 8.180 nan 0.000 0.563 307 V N 5.937 126.065 119.914 0.356 0.000 2.461 307 V HA 0.103 4.223 4.120 -0.001 0.000 0.275 307 V C 0.120 176.295 176.094 0.135 0.000 1.047 307 V CA -0.471 61.942 62.300 0.188 0.000 0.955 307 V CB 1.071 32.979 31.823 0.142 0.000 0.988 307 V HN 0.509 nan 8.190 nan 0.000 0.471 308 E N 4.474 124.742 120.200 0.113 0.000 2.290 308 E HA 0.177 4.527 4.350 -0.001 0.000 0.277 308 E C -0.281 176.376 176.600 0.095 0.000 1.035 308 E CA -0.313 56.147 56.400 0.099 0.000 0.873 308 E CB 0.828 30.582 29.700 0.089 0.000 1.029 308 E HN 0.828 nan 8.360 nan 0.000 0.419 309 E N 4.537 124.807 120.200 0.117 0.000 2.366 309 E HA 0.122 4.471 4.350 -0.001 0.000 0.266 309 E C -1.972 174.704 176.600 0.127 0.000 1.051 309 E CA -1.545 54.920 56.400 0.109 0.000 0.884 309 E CB 1.031 30.804 29.700 0.122 0.000 1.006 309 E HN 0.353 nan 8.360 nan 0.000 0.417 310 P HA -0.133 nan 4.420 nan 0.000 0.203 310 P C -0.511 176.879 177.300 0.149 0.000 0.968 310 P CA 1.342 64.498 63.100 0.094 0.000 0.904 310 P CB -0.684 31.051 31.700 0.058 0.000 0.646 311 T N -2.078 112.566 114.554 0.150 0.000 2.535 311 T HA -0.065 4.285 4.350 -0.001 0.000 0.229 311 T C -0.146 174.762 174.700 0.347 0.000 0.988 311 T CA -0.032 62.212 62.100 0.241 0.000 1.211 311 T CB -0.968 68.065 68.868 0.275 0.000 1.021 311 T HN 0.038 nan 8.240 nan 0.000 0.420 312 V N 3.593 123.694 119.914 0.312 0.000 2.808 312 V HA 0.616 4.735 4.120 -0.001 0.000 0.308 312 V C -0.512 175.693 176.094 0.184 0.000 1.099 312 V CA -1.117 61.327 62.300 0.241 0.000 0.920 312 V CB 1.803 33.694 31.823 0.113 0.000 1.014 312 V HN 1.043 nan 8.190 nan 0.000 0.425 313 L N 5.743 127.014 121.223 0.081 0.000 2.294 313 L HA 0.727 5.066 4.340 -0.001 0.000 0.283 313 L C -0.607 176.265 176.870 0.004 0.000 1.015 313 L CA -0.024 54.830 54.840 0.024 0.000 0.831 313 L CB 1.516 43.527 42.059 -0.081 0.000 1.217 313 L HN 0.468 nan 8.230 nan 0.000 0.420 314 V N 5.753 125.693 119.914 0.042 0.000 2.472 314 V HA 0.423 4.542 4.120 -0.001 0.000 0.290 314 V C -0.015 176.120 176.094 0.069 0.000 1.037 314 V CA -0.730 61.597 62.300 0.045 0.000 0.908 314 V CB 1.648 33.495 31.823 0.041 0.000 0.985 314 V HN 0.556 nan 8.190 nan 0.000 0.454 315 L N 5.187 126.456 121.223 0.077 0.000 2.343 315 L HA 0.713 5.053 4.340 -0.001 0.000 0.275 315 L C -0.664 176.266 176.870 0.099 0.000 1.056 315 L CA -0.314 54.574 54.840 0.080 0.000 0.804 315 L CB 1.586 43.703 42.059 0.097 0.000 1.203 315 L HN 0.663 nan 8.230 nan 0.000 0.440 316 L N 3.443 124.702 121.223 0.059 0.000 2.472 316 L HA 0.488 4.828 4.340 -0.001 0.000 0.260 316 L C -0.644 176.234 176.870 0.014 0.000 0.963 316 L CA -0.388 54.484 54.840 0.054 0.000 0.829 316 L CB 2.037 44.133 42.059 0.061 0.000 1.348 316 L HN 0.604 nan 8.230 nan 0.000 0.408 317 R N 2.733 123.254 120.500 0.036 0.000 2.459 317 R HA 0.579 4.919 4.340 -0.001 0.000 0.281 317 R C 1.022 177.347 176.300 0.041 0.000 1.050 317 R CA 0.136 56.257 56.100 0.035 0.000 1.055 317 R CB 1.140 31.475 30.300 0.059 0.000 1.045 317 R HN 0.858 nan 8.270 nan 0.000 0.495 318 A N 2.280 125.117 122.820 0.029 0.000 1.917 318 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 318 A C 2.063 179.667 177.584 0.033 0.000 1.182 318 A CA 2.044 54.118 52.037 0.060 0.000 0.633 318 A CB -0.478 18.509 19.000 -0.021 0.000 0.819 318 A HN 0.948 nan 8.150 nan 0.000 0.448 319 E N -0.299 119.909 120.200 0.013 0.000 2.085 319 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 319 E C 2.060 178.660 176.600 0.000 0.000 0.994 319 E CA 1.263 57.666 56.400 0.006 0.000 0.801 319 E CB -0.301 29.418 29.700 0.030 0.000 0.743 319 E HN 0.552 nan 8.360 nan 0.000 0.453 320 A N 0.166 122.993 122.820 0.012 0.000 1.969 320 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 320 A C 1.956 179.535 177.584 -0.009 0.000 1.169 320 A CA 1.110 53.127 52.037 -0.033 0.000 0.635 320 A CB -0.729 18.233 19.000 -0.062 0.000 0.810 320 A HN 0.494 nan 8.150 nan 0.000 0.445 321 F N 1.113 120.998 119.950 -0.108 0.000 2.060 321 F HA -0.066 4.460 4.527 -0.001 0.000 0.295 321 F C 1.461 177.223 175.800 -0.064 0.000 1.120 321 F CA 1.522 59.473 58.000 -0.080 0.000 1.205 321 F CB -0.510 38.469 39.000 -0.034 0.000 0.986 321 F HN -0.067 nan 8.300 nan 0.000 0.470 322 V N 1.083 120.911 119.914 -0.143 0.000 3.264 322 V HA -0.032 4.088 4.120 -0.001 0.000 0.343 322 V C 1.118 177.114 176.094 -0.164 0.000 1.235 322 V CA 1.273 63.425 62.300 -0.246 0.000 1.439 322 V CB -1.626 30.042 31.823 -0.259 0.000 1.119 322 V HN 0.546 nan 8.190 nan 0.000 0.423 323 S N 0.018 115.610 115.700 -0.180 0.000 3.916 323 S HA 0.057 4.526 4.470 -0.001 0.000 0.231 323 S C 1.630 176.152 174.600 -0.130 0.000 1.161 323 S CA 0.492 58.619 58.200 -0.122 0.000 0.938 323 S CB -0.114 63.031 63.200 -0.092 0.000 1.170 323 S HN 0.427 nan 8.310 nan 0.000 0.508 324 M N 2.511 122.023 119.600 -0.146 0.000 2.195 324 M HA -0.092 4.388 4.480 -0.001 0.000 0.260 324 M C 1.757 177.991 176.300 -0.111 0.000 1.066 324 M CA 2.213 57.447 55.300 -0.109 0.000 1.089 324 M CB -0.397 32.151 32.600 -0.086 0.000 1.377 324 M HN 0.673 nan 8.290 nan 0.000 0.411 325 I N -2.976 117.479 120.570 -0.192 0.000 2.585 325 I HA 0.028 4.198 4.170 -0.001 0.000 0.254 325 I C 0.547 176.585 176.117 -0.132 0.000 1.129 325 I CA 0.872 62.060 61.300 -0.188 0.000 1.455 325 I CB -0.663 37.136 38.000 -0.336 0.000 1.111 325 I HN 0.016 nan 8.210 nan 0.000 0.433 326 D N 2.973 123.292 120.400 -0.135 0.000 3.032 326 D HA 0.127 4.767 4.640 -0.001 0.000 0.241 326 D C -0.752 175.512 176.300 -0.060 0.000 1.196 326 D CA 0.121 54.071 54.000 -0.083 0.000 0.927 326 D CB -0.517 40.237 40.800 -0.076 0.000 1.129 326 D HN 0.278 nan 8.370 nan 0.000 0.458 327 N N -0.154 118.513 118.700 -0.054 0.000 2.569 327 N HA 0.225 4.965 4.740 -0.001 0.000 0.254 327 N C 0.758 176.252 175.510 -0.028 0.000 1.004 327 N CA -0.322 52.705 53.050 -0.038 0.000 0.904 327 N CB 1.846 40.311 38.487 -0.038 0.000 1.165 327 N HN 0.152 nan 8.380 nan 0.000 0.513 328 G N 1.386 110.173 108.800 -0.022 0.000 3.155 328 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.213 328 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.213 328 G C 0.478 175.370 174.900 -0.013 0.000 1.196 328 G CA 0.412 45.502 45.100 -0.016 0.000 0.846 328 G HN 0.547 nan 8.290 nan 0.000 0.516 343 L N 0.825 122.061 121.223 0.023 0.000 3.011 343 L HA 0.403 4.743 4.340 -0.001 0.000 0.185 343 L C 2.359 179.278 176.870 0.081 0.000 1.457 343 L CA -0.915 53.939 54.840 0.024 0.000 1.482 343 L CB -0.042 42.018 42.059 0.002 0.000 2.432 343 L HN 1.003 nan 8.230 nan 0.000 0.546 344 Q N 0.332 120.174 119.800 0.070 0.000 2.631 344 Q HA -0.067 4.273 4.340 -0.001 0.000 0.220 344 Q C 1.280 177.341 176.000 0.102 0.000 0.978 344 Q CA 0.879 56.748 55.803 0.111 0.000 0.961 344 Q CB -0.633 28.142 28.738 0.062 0.000 0.988 344 Q HN 0.815 nan 8.270 nan 0.000 0.567 345 G N 0.678 109.536 108.800 0.097 0.000 2.471 345 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 345 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 345 G C 0.919 175.893 174.900 0.123 0.000 1.125 345 G CA 0.338 45.484 45.100 0.077 0.000 0.775 345 G HN 0.482 nan 8.290 nan 0.000 0.548 346 F N 1.908 121.868 119.950 0.017 0.000 2.065 346 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 346 F C 2.519 178.339 175.800 0.033 0.000 1.112 346 F CA 1.591 59.607 58.000 0.027 0.000 1.212 346 F CB -0.478 38.545 39.000 0.038 0.000 0.975 346 F HN 0.011 nan 8.300 nan 0.000 0.476 347 V N 0.068 119.914 119.914 -0.113 0.000 2.759 347 V HA -0.247 3.872 4.120 -0.001 0.000 0.256 347 V C 2.162 178.173 176.094 -0.138 0.000 1.080 347 V CA 1.956 64.124 62.300 -0.220 0.000 1.101 347 V CB -1.382 30.421 31.823 -0.033 0.000 0.698 347 V HN 0.454 nan 8.190 nan 0.000 0.477 348 T N 1.102 115.617 114.554 -0.064 0.000 2.614 348 T HA -0.204 4.146 4.350 -0.001 0.000 0.263 348 T C 1.744 176.413 174.700 -0.052 0.000 1.055 348 T CA 1.767 63.846 62.100 -0.035 0.000 1.162 348 T CB -0.536 68.329 68.868 -0.005 0.000 0.863 348 T HN 0.780 nan 8.240 nan 0.000 0.414 349 D N 1.645 122.014 120.400 -0.052 0.000 2.178 349 D HA -0.091 4.549 4.640 -0.001 0.000 0.201 349 D C 2.117 178.367 176.300 -0.084 0.000 0.980 349 D CA 0.760 54.733 54.000 -0.045 0.000 0.842 349 D CB -0.571 40.219 40.800 -0.016 0.000 0.948 349 D HN 0.387 nan 8.370 nan 0.000 0.472 350 I N 1.326 121.792 120.570 -0.173 0.000 2.335 350 I HA -0.243 3.927 4.170 -0.001 0.000 0.251 350 I C 2.076 178.127 176.117 -0.109 0.000 1.129 350 I CA 1.683 62.859 61.300 -0.206 0.000 1.402 350 I CB -0.331 37.441 38.000 -0.380 0.000 1.069 350 I HN 0.117 nan 8.210 nan 0.000 0.424 351 T N -0.366 114.139 114.554 -0.082 0.000 3.035 351 T HA 0.148 4.498 4.350 -0.001 0.000 0.259 351 T C 1.987 176.674 174.700 -0.022 0.000 1.078 351 T CA 0.723 62.800 62.100 -0.038 0.000 1.132 351 T CB -0.092 68.762 68.868 -0.024 0.000 0.900 351 T HN 0.375 nan 8.240 nan 0.000 0.480 352 A N 2.143 124.948 122.820 -0.025 0.000 1.968 352 A HA 0.016 4.336 4.320 -0.001 0.000 0.217 352 A C 2.214 179.793 177.584 -0.009 0.000 1.169 352 A CA 0.986 53.016 52.037 -0.012 0.000 0.638 352 A CB -0.315 18.679 19.000 -0.010 0.000 0.812 352 A HN 0.430 nan 8.150 nan 0.000 0.446 353 K N -1.505 118.884 120.400 -0.018 0.000 2.361 353 K HA 0.029 4.349 4.320 -0.001 0.000 0.196 353 K C 1.014 177.609 176.600 -0.007 0.000 1.039 353 K CA 1.013 57.293 56.287 -0.012 0.000 1.001 353 K CB 0.135 32.623 32.500 -0.019 0.000 0.795 353 K HN 0.274 nan 8.250 nan 0.000 0.495 354 T N 0.782 115.330 114.554 -0.010 0.000 3.243 354 T HA 0.266 4.615 4.350 -0.001 0.000 0.264 354 T C -0.017 174.691 174.700 0.014 0.000 1.000 354 T CA -0.146 61.956 62.100 0.004 0.000 0.901 354 T CB -0.311 68.558 68.868 0.001 0.000 1.083 354 T HN 0.225 nan 8.240 nan 0.000 0.559 355 A N 0.949 123.776 122.820 0.011 0.000 1.708 355 A HA 0.145 4.464 4.320 -0.001 0.000 0.237 355 A C 1.329 178.926 177.584 0.022 0.000 1.162 355 A CA 0.900 52.946 52.037 0.016 0.000 0.778 355 A CB -1.993 17.017 19.000 0.018 0.000 1.127 355 A HN 1.595 nan 8.150 nan 0.000 0.305 356 G N 0.607 109.419 108.800 0.020 0.000 2.296 356 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.263 356 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.263 356 G C 0.490 175.412 174.900 0.036 0.000 0.887 356 G CA 0.723 45.838 45.100 0.026 0.000 1.318 356 G HN 0.955 nan 8.290 nan 0.000 0.403 357 K N 0.559 120.987 120.400 0.046 0.000 2.435 357 K HA 0.536 4.855 4.320 -0.001 0.000 0.199 357 K C 1.081 177.729 176.600 0.081 0.000 1.153 357 K CA 0.458 56.785 56.287 0.066 0.000 0.974 357 K CB 0.602 33.150 32.500 0.080 0.000 0.997 357 K HN 1.853 nan 8.250 nan 0.000 0.547 358 A N 1.536 124.401 122.820 0.075 0.000 3.810 358 A HA -0.074 4.246 4.320 -0.001 0.000 0.239 358 A C -0.704 176.954 177.584 0.123 0.000 1.198 358 A CA -0.507 51.582 52.037 0.087 0.000 0.765 358 A CB -1.848 17.203 19.000 0.086 0.000 1.007 358 A HN 0.191 nan 8.150 nan 0.000 0.403 359 L N 1.148 122.426 121.223 0.092 0.000 2.485 359 L HA 0.677 5.017 4.340 -0.001 0.000 0.275 359 L C 0.577 177.526 176.870 0.131 0.000 1.207 359 L CA 1.700 56.598 54.840 0.095 0.000 0.855 359 L CB 1.298 43.380 42.059 0.038 0.000 1.114 359 L HN 1.166 nan 8.230 nan 0.000 0.485 360 S N 4.291 120.092 115.700 0.167 0.000 2.619 360 S HA 0.722 5.192 4.470 -0.001 0.000 0.280 360 S C -1.111 173.580 174.600 0.150 0.000 1.150 360 S CA -0.620 57.707 58.200 0.212 0.000 0.978 360 S CB 0.724 64.180 63.200 0.427 0.000 1.041 360 S HN 0.505 nan 8.310 nan 0.000 0.485 361 L N 4.061 125.337 121.223 0.090 0.000 2.331 361 L HA 0.727 5.067 4.340 -0.001 0.000 0.275 361 L C -0.811 176.035 176.870 -0.041 0.000 1.022 361 L CA -0.482 54.380 54.840 0.035 0.000 0.812 361 L CB 2.043 44.115 42.059 0.021 0.000 1.257 361 L HN 0.478 nan 8.230 nan 0.000 0.435 362 V N 4.065 123.941 119.914 -0.063 0.000 2.447 362 V HA 0.432 4.551 4.120 -0.001 0.000 0.292 362 V C -0.215 175.781 176.094 -0.163 0.000 1.021 362 V CA -0.523 61.682 62.300 -0.159 0.000 0.850 362 V CB 1.460 33.201 31.823 -0.137 0.000 1.005 362 V HN 0.490 nan 8.190 nan 0.000 0.426 363 I N 4.886 125.296 120.570 -0.266 0.000 2.371 363 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 363 I C -0.120 175.855 176.117 -0.238 0.000 1.028 363 I CA -0.425 60.696 61.300 -0.299 0.000 1.345 363 I CB 1.475 39.120 38.000 -0.591 0.000 1.407 363 I HN 0.278 nan 8.210 nan 0.000 0.501 364 V N 5.993 125.793 119.914 -0.190 0.000 2.427 364 V HA 0.355 4.475 4.120 -0.001 0.000 0.286 364 V C -0.181 175.792 176.094 -0.201 0.000 1.034 364 V CA -0.312 61.826 62.300 -0.270 0.000 0.893 364 V CB 1.615 33.195 31.823 -0.407 0.000 0.982 364 V HN 0.887 nan 8.190 nan 0.000 0.452 365 D N 4.674 124.950 120.400 -0.206 0.000 2.934 365 D HA 0.007 4.647 4.640 -0.001 0.000 0.249 365 D C 0.850 177.084 176.300 -0.111 0.000 1.293 365 D CA -0.409 53.534 54.000 -0.094 0.000 0.812 365 D CB 0.868 41.692 40.800 0.041 0.000 1.439 365 D HN 0.467 nan 8.370 nan 0.000 0.555 366 Q N 1.705 121.378 119.800 -0.213 0.000 2.234 366 Q HA -0.232 4.107 4.340 -0.001 0.000 0.206 366 Q C 1.022 176.994 176.000 -0.047 0.000 0.980 366 Q CA 1.408 57.109 55.803 -0.170 0.000 0.869 366 Q CB -0.722 27.892 28.738 -0.206 0.000 0.912 366 Q HN 0.746 nan 8.270 nan 0.000 0.436 367 E N 1.433 121.624 120.200 -0.014 0.000 2.510 367 E HA -0.138 4.212 4.350 -0.001 0.000 0.202 367 E C -0.048 176.565 176.600 0.021 0.000 1.072 367 E CA 0.427 56.839 56.400 0.019 0.000 0.883 367 E CB -0.261 29.465 29.700 0.045 0.000 0.818 367 E HN 0.151 nan 8.360 nan 0.000 0.548 368 K N -0.887 119.530 120.400 0.029 0.000 3.130 368 K HA -0.308 4.012 4.320 -0.001 0.000 0.282 368 K C 0.479 177.121 176.600 0.071 0.000 1.145 368 K CA 1.169 57.484 56.287 0.048 0.000 0.831 368 K CB -2.715 29.797 32.500 0.020 0.000 1.226 368 K HN 0.429 nan 8.250 nan 0.000 0.478 369 Y N 0.613 120.843 120.300 -0.117 0.000 2.096 369 Y HA -0.226 4.324 4.550 -0.000 0.000 0.278 369 Y C 1.248 176.942 175.900 -0.343 0.000 1.192 369 Y CA 2.108 60.038 58.100 -0.283 0.000 1.143 369 Y CB -0.252 37.932 38.460 -0.459 0.000 0.963 369 Y HN 0.160 nan 8.280 nan 0.000 0.505 370 F N 1.514 121.658 119.950 0.323 0.000 2.894 370 F HA 0.290 4.817 4.527 -0.000 0.000 0.310 370 F C 0.931 176.790 175.800 0.098 0.000 1.204 370 F CA -0.480 57.646 58.000 0.210 0.000 1.290 370 F CB -0.555 38.525 39.000 0.132 0.000 1.317 370 F HN -0.216 nan 8.300 nan 0.000 0.545 371 R N 0.729 121.328 120.500 0.165 0.000 2.734 371 R HA 0.408 4.748 4.340 -0.001 0.000 0.266 371 R C 0.246 176.597 176.300 0.085 0.000 1.044 371 R CA 0.456 56.613 56.100 0.095 0.000 1.128 371 R CB 0.681 31.002 30.300 0.035 0.000 1.010 371 R HN 0.430 nan 8.270 nan 0.000 0.461 400 L N -2.440 118.787 121.223 0.008 0.000 0.728 400 L HA -0.160 4.180 4.340 -0.001 0.000 0.359 400 L C -2.145 174.735 176.870 0.015 0.000 1.005 400 L CA -0.315 54.532 54.840 0.011 0.000 1.218 400 L CB -1.319 40.751 42.059 0.017 0.000 0.029 400 L HN 0.593 nan 8.230 nan 0.000 0.142 401 P HA 0.005 nan 4.420 nan 0.000 0.256 401 P C 0.026 177.344 177.300 0.029 0.000 1.173 401 P CA 0.358 63.464 63.100 0.010 0.000 0.768 401 P CB 0.362 32.062 31.700 0.000 0.000 0.758 402 E N 1.325 121.546 120.200 0.035 0.000 2.485 402 E HA 0.087 4.436 4.350 -0.001 0.000 0.266 402 E C -0.253 176.403 176.600 0.094 0.000 1.137 402 E CA 0.205 56.648 56.400 0.072 0.000 1.010 402 E CB 0.374 30.096 29.700 0.036 0.000 0.986 402 E HN 0.217 nan 8.360 nan 0.000 0.460 403 V N 2.787 122.804 119.914 0.171 0.000 2.509 403 V HA 0.076 4.195 4.120 -0.001 0.000 0.289 403 V C 0.088 176.368 176.094 0.311 0.000 1.026 403 V CA -0.560 61.851 62.300 0.186 0.000 0.872 403 V CB 1.359 33.270 31.823 0.147 0.000 1.017 403 V HN 0.807 nan 8.190 nan 0.000 0.436 404 S N 5.674 121.508 115.700 0.223 0.000 2.633 404 S HA 0.353 4.822 4.470 -0.001 0.000 0.257 404 S C 1.118 175.901 174.600 0.304 0.000 1.265 404 S CA -0.422 57.918 58.200 0.233 0.000 0.980 404 S CB 0.859 64.136 63.200 0.128 0.000 1.017 404 S HN 0.608 nan 8.310 nan 0.000 0.577 405 R N -0.514 120.127 120.500 0.235 0.000 2.119 405 R HA 0.026 4.365 4.340 -0.001 0.000 0.222 405 R C 2.086 178.423 176.300 0.061 0.000 1.088 405 R CA 0.928 57.121 56.100 0.155 0.000 0.984 405 R CB -0.845 29.528 30.300 0.122 0.000 0.884 405 R HN 0.540 nan 8.270 nan 0.000 0.447 406 V N 1.199 121.153 119.914 0.066 0.000 2.379 406 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 406 V C 1.870 177.983 176.094 0.033 0.000 1.044 406 V CA 1.568 63.890 62.300 0.037 0.000 1.036 406 V CB -0.413 31.432 31.823 0.036 0.000 0.664 406 V HN 0.214 nan 8.190 nan 0.000 0.453 407 D N 0.739 121.170 120.400 0.052 0.000 2.116 407 D HA -0.206 4.434 4.640 -0.001 0.000 0.193 407 D C 2.224 178.530 176.300 0.010 0.000 0.998 407 D CA 1.936 55.957 54.000 0.035 0.000 0.836 407 D CB 0.007 40.840 40.800 0.057 0.000 0.951 407 D HN 0.457 nan 8.370 nan 0.000 0.449 408 A N 1.074 123.902 122.820 0.013 0.000 1.930 408 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 408 A C 2.056 179.639 177.584 -0.001 0.000 1.175 408 A CA 1.228 53.253 52.037 -0.020 0.000 0.627 408 A CB -0.393 18.492 19.000 -0.193 0.000 0.815 408 A HN 0.206 nan 8.150 nan 0.000 0.443 409 E N -0.212 119.977 120.200 -0.018 0.000 2.077 409 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 409 E C 1.985 178.590 176.600 0.008 0.000 0.989 409 E CA 1.325 57.718 56.400 -0.012 0.000 0.800 409 E CB -0.175 29.517 29.700 -0.013 0.000 0.746 409 E HN 0.738 nan 8.360 nan 0.000 0.452 410 E N 0.725 120.932 120.200 0.012 0.000 2.051 410 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 410 E C 2.132 178.749 176.600 0.030 0.000 0.991 410 E CA 0.869 57.280 56.400 0.018 0.000 0.799 410 E CB -0.126 29.583 29.700 0.015 0.000 0.748 410 E HN 0.193 nan 8.360 nan 0.000 0.449 411 A N 1.498 124.334 122.820 0.026 0.000 1.865 411 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 411 A C 2.250 179.885 177.584 0.085 0.000 1.191 411 A CA 1.264 53.325 52.037 0.040 0.000 0.623 411 A CB -0.805 18.192 19.000 -0.004 0.000 0.826 411 A HN 0.122 nan 8.150 nan 0.000 0.444 412 L N -0.554 120.724 121.223 0.092 0.000 2.017 412 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 412 L C 2.528 179.428 176.870 0.050 0.000 1.073 412 L CA 1.177 56.063 54.840 0.077 0.000 0.745 412 L CB -0.692 41.388 42.059 0.036 0.000 0.894 412 L HN 0.245 nan 8.230 nan 0.000 0.432 413 V N -0.150 119.784 119.914 0.033 0.000 2.392 413 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 413 V C 2.317 178.430 176.094 0.032 0.000 1.059 413 V CA 2.107 64.419 62.300 0.020 0.000 1.051 413 V CB -0.524 31.305 31.823 0.009 0.000 0.658 413 V HN 0.555 nan 8.190 nan 0.000 0.455 414 D N -0.293 120.146 120.400 0.065 0.000 2.149 414 D HA -0.130 4.509 4.640 -0.001 0.000 0.201 414 D C 2.184 178.594 176.300 0.185 0.000 0.972 414 D CA 1.032 55.108 54.000 0.127 0.000 0.835 414 D CB 0.176 41.064 40.800 0.146 0.000 0.966 414 D HN 0.431 nan 8.370 nan 0.000 0.476 415 L N 0.604 121.908 121.223 0.136 0.000 2.093 415 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 415 L C 2.685 179.616 176.870 0.102 0.000 1.085 415 L CA 1.176 56.098 54.840 0.136 0.000 0.755 415 L CB -0.243 41.891 42.059 0.125 0.000 0.904 415 L HN 0.071 nan 8.230 nan 0.000 0.435 416 Q N -0.137 119.699 119.800 0.061 0.000 2.079 416 Q HA -0.215 4.124 4.340 -0.001 0.000 0.200 416 Q C 2.197 178.195 176.000 -0.003 0.000 0.974 416 Q CA 1.677 57.496 55.803 0.027 0.000 0.840 416 Q CB -0.118 28.626 28.738 0.010 0.000 0.898 416 Q HN 0.590 nan 8.270 nan 0.000 0.430 417 L N -0.361 120.833 121.223 -0.049 0.000 2.291 417 L HA -0.117 4.223 4.340 -0.001 0.000 0.214 417 L C 2.095 178.825 176.870 -0.233 0.000 1.120 417 L CA 0.549 55.294 54.840 -0.159 0.000 0.799 417 L CB -0.287 41.625 42.059 -0.244 0.000 0.925 417 L HN 0.336 nan 8.230 nan 0.000 0.446 418 H N -1.244 117.836 119.070 0.016 0.000 2.604 418 H HA 0.157 4.713 4.556 -0.001 0.000 0.273 418 H C 0.873 176.211 175.328 0.016 0.000 0.971 418 H CA 0.976 57.033 56.048 0.016 0.000 1.249 418 H CB 0.614 30.388 29.762 0.019 0.000 1.449 418 H HN 0.288 nan 8.280 nan 0.000 0.512 419 T N -1.062 113.566 114.554 0.124 0.000 2.908 419 T HA 0.231 4.581 4.350 -0.001 0.000 0.290 419 T C 0.510 175.238 174.700 0.047 0.000 1.034 419 T CA -0.874 61.272 62.100 0.076 0.000 1.010 419 T CB 2.759 71.670 68.868 0.071 0.000 1.068 419 T HN -0.032 nan 8.240 nan 0.000 0.481 420 E N 0.819 121.041 120.200 0.036 0.000 2.359 420 E HA 0.266 4.616 4.350 -0.001 0.000 0.187 420 E C 0.600 177.222 176.600 0.036 0.000 1.081 420 E CA -0.171 56.247 56.400 0.029 0.000 0.929 420 E CB -0.120 29.595 29.700 0.025 0.000 1.086 420 E HN 0.751 nan 8.360 nan 0.000 0.462 421 A N 1.433 124.277 122.820 0.040 0.000 2.331 421 A HA 0.241 4.561 4.320 -0.001 0.000 0.283 421 A C 0.439 178.053 177.584 0.050 0.000 1.142 421 A CA -0.518 51.547 52.037 0.047 0.000 0.812 421 A CB 0.731 19.755 19.000 0.040 0.000 1.074 421 A HN -0.026 nan 8.150 nan 0.000 0.497 422 Q N 0.001 119.840 119.800 0.065 0.000 2.260 422 Q HA 0.638 4.977 4.340 -0.001 0.000 0.242 422 Q C -0.248 175.780 176.000 0.046 0.000 0.932 422 Q CA -0.037 55.803 55.803 0.061 0.000 0.891 422 Q CB 1.893 30.691 28.738 0.101 0.000 1.222 422 Q HN 0.941 nan 8.270 nan 0.000 0.453 423 A N 1.338 124.163 122.820 0.008 0.000 2.612 423 A HA 0.627 4.947 4.320 -0.001 0.000 0.293 423 A C -1.483 176.040 177.584 -0.102 0.000 1.075 423 A CA -0.569 51.441 52.037 -0.045 0.000 0.680 423 A CB 2.026 21.001 19.000 -0.041 0.000 1.279 423 A HN 0.786 nan 8.150 nan 0.000 0.411 424 Q N -0.325 119.364 119.800 -0.184 0.000 2.874 424 Q HA 0.728 5.068 4.340 -0.001 0.000 0.303 424 Q C -1.899 173.920 176.000 -0.302 0.000 0.876 424 Q CA -0.813 54.854 55.803 -0.227 0.000 0.765 424 Q CB 0.947 29.547 28.738 -0.230 0.000 1.478 424 Q HN 0.676 nan 8.270 nan 0.000 0.434 425 I N 1.522 121.921 120.570 -0.285 0.000 2.533 425 I HA 0.621 4.790 4.170 -0.001 0.000 0.290 425 I C -0.585 175.400 176.117 -0.220 0.000 1.056 425 I CA -1.314 59.816 61.300 -0.284 0.000 1.057 425 I CB 2.190 40.008 38.000 -0.302 0.000 1.240 425 I HN 0.615 nan 8.210 nan 0.000 0.423 426 V N 3.153 122.935 119.914 -0.221 0.000 2.667 426 V HA 0.527 4.646 4.120 -0.001 0.000 0.308 426 V C -0.291 175.700 176.094 -0.172 0.000 1.048 426 V CA -0.487 61.702 62.300 -0.185 0.000 0.928 426 V CB 1.693 33.395 31.823 -0.201 0.000 1.004 426 V HN 0.846 nan 8.190 nan 0.000 0.444 427 Q N 2.242 121.963 119.800 -0.131 0.000 2.186 427 Q HA 0.549 4.888 4.340 -0.001 0.000 0.241 427 Q C 0.250 176.148 176.000 -0.170 0.000 0.849 427 Q CA 0.324 56.053 55.803 -0.123 0.000 1.053 427 Q CB 0.665 29.377 28.738 -0.043 0.000 1.146 427 Q HN 0.988 nan 8.270 nan 0.000 0.475 428 S N -1.545 114.013 115.700 -0.238 0.000 2.552 428 S HA 0.299 4.769 4.470 -0.001 0.000 0.272 428 S C -1.094 173.361 174.600 -0.241 0.000 1.150 428 S CA -0.809 57.255 58.200 -0.227 0.000 0.849 428 S CB 0.016 63.180 63.200 -0.060 0.000 1.113 428 S HN 0.377 nan 8.310 nan 0.000 0.458 429 W N 2.253 123.572 121.300 0.030 0.000 2.436 429 W HA 0.146 4.806 4.660 -0.001 0.000 0.284 429 W C 2.309 178.854 176.519 0.044 0.000 1.225 429 W CA 0.691 58.057 57.345 0.034 0.000 1.271 429 W CB -0.064 29.413 29.460 0.028 0.000 1.114 429 W HN 0.730 nan 8.180 nan 0.000 0.559 430 K N 1.326 121.864 120.400 0.231 0.000 2.063 430 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 430 K C 1.565 178.247 176.600 0.137 0.000 1.048 430 K CA 1.857 58.241 56.287 0.161 0.000 0.928 430 K CB -0.330 32.238 32.500 0.113 0.000 0.713 430 K HN 0.155 nan 8.250 nan 0.000 0.442 431 E N 0.245 120.503 120.200 0.097 0.000 2.051 431 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 431 E C 2.045 178.736 176.600 0.152 0.000 0.991 431 E CA 1.244 57.698 56.400 0.091 0.000 0.799 431 E CB -0.287 29.425 29.700 0.020 0.000 0.748 431 E HN 0.276 nan 8.360 nan 0.000 0.449 432 L N 0.789 122.092 121.223 0.134 0.000 2.043 432 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 432 L C 2.413 179.448 176.870 0.275 0.000 1.075 432 L CA 1.469 56.432 54.840 0.205 0.000 0.752 432 L CB -0.336 41.845 42.059 0.203 0.000 0.891 432 L HN 0.140 nan 8.230 nan 0.000 0.432 433 A N -0.101 122.860 122.820 0.235 0.000 1.845 433 A HA -0.264 4.056 4.320 -0.001 0.000 0.215 433 A C 1.835 179.524 177.584 0.175 0.000 1.195 433 A CA 1.983 54.134 52.037 0.191 0.000 0.616 433 A CB -0.800 18.295 19.000 0.158 0.000 0.832 433 A HN 0.501 nan 8.150 nan 0.000 0.443 434 D N -1.035 119.466 120.400 0.168 0.000 2.133 434 D HA -0.165 4.474 4.640 -0.001 0.000 0.195 434 D C 1.617 178.020 176.300 0.172 0.000 0.997 434 D CA 1.482 55.569 54.000 0.145 0.000 0.840 434 D CB -0.511 40.367 40.800 0.129 0.000 0.947 434 D HN 0.475 nan 8.370 nan 0.000 0.452 435 F N 1.644 121.657 119.950 0.105 0.000 2.102 435 F HA -0.197 4.330 4.527 -0.001 0.000 0.298 435 F C 2.295 178.217 175.800 0.204 0.000 1.105 435 F CA 1.555 59.635 58.000 0.133 0.000 1.239 435 F CB -0.557 38.514 39.000 0.118 0.000 0.991 435 F HN -0.140 nan 8.300 nan 0.000 0.474 436 T N -0.453 114.195 114.554 0.157 0.000 2.867 436 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 436 T C 2.175 176.939 174.700 0.108 0.000 1.057 436 T CA 1.424 63.589 62.100 0.108 0.000 1.136 436 T CB -1.038 67.941 68.868 0.186 0.000 0.874 436 T HN 0.406 nan 8.240 nan 0.000 0.466 437 C N 1.560 120.915 119.300 0.092 0.000 2.453 437 C HA 0.147 4.607 4.460 -0.001 0.000 0.277 437 C C 3.242 178.259 174.990 0.045 0.000 1.262 437 C CA 0.351 59.420 59.018 0.085 0.000 1.718 437 C CB -1.348 26.437 27.740 0.074 0.000 2.031 437 C HN 0.658 nan 8.230 nan 0.000 0.480 438 A N -0.359 122.457 122.820 -0.007 0.000 1.902 438 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 438 A C 2.014 179.531 177.584 -0.113 0.000 1.181 438 A CA 1.678 53.681 52.037 -0.057 0.000 0.623 438 A CB -0.969 17.986 19.000 -0.075 0.000 0.818 438 A HN 0.593 nan 8.150 nan 0.000 0.443 439 F N 1.110 120.820 119.950 -0.399 0.000 2.126 439 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 439 F C 2.593 178.171 175.800 -0.370 0.000 1.096 439 F CA 2.084 59.813 58.000 -0.452 0.000 1.255 439 F CB -0.219 38.455 39.000 -0.544 0.000 0.997 439 F HN 0.239 nan 8.300 nan 0.000 0.479 440 T N 0.647 115.290 114.554 0.148 0.000 2.652 440 T HA -0.235 4.115 4.350 -0.001 0.000 0.267 440 T C 1.812 176.474 174.700 -0.063 0.000 1.039 440 T CA 1.836 63.980 62.100 0.073 0.000 1.153 440 T CB -0.318 68.718 68.868 0.280 0.000 0.863 440 T HN 0.262 nan 8.240 nan 0.000 0.428 441 K N 1.250 121.632 120.400 -0.031 0.000 2.152 441 K HA -0.022 4.298 4.320 -0.001 0.000 0.206 441 K C 2.645 179.182 176.600 -0.106 0.000 1.048 441 K CA 1.163 57.420 56.287 -0.051 0.000 0.933 441 K CB -0.314 32.173 32.500 -0.023 0.000 0.721 441 K HN 0.318 nan 8.250 nan 0.000 0.447 442 A N 1.271 123.994 122.820 -0.162 0.000 1.877 442 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 442 A C 2.417 179.853 177.584 -0.246 0.000 1.186 442 A CA 1.392 53.297 52.037 -0.220 0.000 0.620 442 A CB -0.716 18.075 19.000 -0.348 0.000 0.822 442 A HN 0.071 nan 8.150 nan 0.000 0.443 443 V N 0.150 119.869 119.914 -0.326 0.000 2.469 443 V HA -0.278 3.842 4.120 -0.001 0.000 0.251 443 V C 2.995 178.963 176.094 -0.210 0.000 1.064 443 V CA 1.644 63.738 62.300 -0.344 0.000 1.066 443 V CB -1.355 30.081 31.823 -0.645 0.000 0.667 443 V HN 0.646 nan 8.190 nan 0.000 0.461 444 A N 0.846 123.569 122.820 -0.161 0.000 2.001 444 A HA -0.239 4.081 4.320 -0.001 0.000 0.224 444 A C 1.241 178.788 177.584 -0.062 0.000 1.203 444 A CA 2.223 54.210 52.037 -0.085 0.000 0.667 444 A CB -0.302 18.661 19.000 -0.062 0.000 0.823 444 A HN 0.752 nan 8.150 nan 0.000 0.473 445 E N -1.977 118.175 120.200 -0.080 0.000 2.409 445 E HA 0.613 4.962 4.350 -0.001 0.000 0.259 445 E C 0.180 176.737 176.600 -0.072 0.000 0.932 445 E CA 0.084 56.447 56.400 -0.061 0.000 0.809 445 E CB 0.587 30.255 29.700 -0.053 0.000 1.341 445 E HN 0.187 nan 8.360 nan 0.000 0.405 446 A N 4.841 127.624 122.820 -0.062 0.000 1.877 446 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 446 A C -0.410 177.146 177.584 -0.048 0.000 1.186 446 A CA 1.180 53.182 52.037 -0.059 0.000 0.620 446 A CB -1.524 17.452 19.000 -0.040 0.000 0.822 446 A HN 0.688 nan 8.150 nan 0.000 0.443 452 R N 1.004 121.509 120.500 0.009 0.000 1.933 452 R HA 0.168 4.507 4.340 -0.001 0.000 0.167 452 R C -0.697 175.607 176.300 0.006 0.000 1.823 452 R CA 1.302 57.405 56.100 0.005 0.000 1.418 452 R CB -0.049 30.254 30.300 0.004 0.000 1.174 452 R HN 0.856 nan 8.270 nan 0.000 0.476 453 D N 1.485 121.890 120.400 0.010 0.000 2.749 453 D HA 0.092 4.731 4.640 -0.001 0.000 0.338 453 D C -0.489 175.825 176.300 0.023 0.000 1.236 453 D CA -0.439 53.567 54.000 0.009 0.000 0.845 453 D CB -0.163 40.639 40.800 0.004 0.000 1.080 453 D HN 0.309 nan 8.370 nan 0.000 0.497 454 E N -0.502 119.720 120.200 0.038 0.000 2.428 454 E HA 0.170 4.519 4.350 -0.001 0.000 0.257 454 E C 0.099 176.742 176.600 0.073 0.000 1.197 454 E CA -0.572 55.864 56.400 0.060 0.000 0.974 454 E CB 0.373 30.123 29.700 0.083 0.000 0.976 454 E HN 0.099 nan 8.360 nan 0.000 0.463 455 T N -0.411 114.200 114.554 0.095 0.000 2.882 455 T HA 0.046 4.395 4.350 -0.001 0.000 0.287 455 T C 1.395 176.187 174.700 0.154 0.000 1.014 455 T CA 0.068 62.238 62.100 0.117 0.000 1.049 455 T CB 0.888 69.845 68.868 0.148 0.000 1.001 455 T HN 0.657 nan 8.240 nan 0.000 0.525 456 T N 2.359 117.003 114.554 0.150 0.000 2.803 456 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 456 T C 1.644 176.482 174.700 0.229 0.000 1.052 456 T CA 1.270 63.478 62.100 0.179 0.000 1.136 456 T CB -0.600 68.347 68.868 0.131 0.000 0.864 456 T HN 0.597 nan 8.240 nan 0.000 0.467 457 F N 1.859 121.858 119.950 0.082 0.000 2.163 457 F HA 0.124 4.651 4.527 -0.001 0.000 0.297 457 F C 2.711 178.536 175.800 0.042 0.000 1.094 457 F CA 0.979 59.010 58.000 0.050 0.000 1.290 457 F CB -0.741 38.274 39.000 0.025 0.000 1.017 457 F HN 0.220 nan 8.300 nan 0.000 0.483 458 S N -0.361 115.323 115.700 -0.027 0.000 2.368 458 S HA -0.214 4.255 4.470 -0.001 0.000 0.224 458 S C 2.102 176.620 174.600 -0.137 0.000 1.029 458 S CA 1.250 59.372 58.200 -0.129 0.000 0.988 458 S CB -0.917 62.296 63.200 0.022 0.000 0.838 458 S HN 0.471 nan 8.310 nan 0.000 0.462 459 F N 2.630 122.513 119.950 -0.111 0.000 2.134 459 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 459 F C 2.613 178.336 175.800 -0.129 0.000 1.097 459 F CA 1.651 59.593 58.000 -0.096 0.000 1.264 459 F CB -0.947 38.023 39.000 -0.051 0.000 1.001 459 F HN 0.513 nan 8.300 nan 0.000 0.479 460 C N 0.439 119.602 119.300 -0.228 0.000 2.422 460 C HA -0.041 4.419 4.460 -0.001 0.000 0.286 460 C C 2.433 177.175 174.990 -0.413 0.000 1.412 460 C CA 0.382 59.219 59.018 -0.302 0.000 1.786 460 C CB -2.075 25.614 27.740 -0.085 0.000 1.835 460 C HN 0.565 nan 8.230 nan 0.000 0.533 461 L N 0.495 121.435 121.223 -0.471 0.000 2.492 461 L HA 0.123 4.463 4.340 -0.001 0.000 0.223 461 L C 1.232 177.892 176.870 -0.349 0.000 1.132 461 L CA 0.623 55.219 54.840 -0.408 0.000 0.850 461 L CB -0.399 41.404 42.059 -0.428 0.000 0.966 461 L HN 0.498 nan 8.230 nan 0.000 0.454 462 E N 0.547 120.476 120.200 -0.451 0.000 2.366 462 E HA 0.122 4.472 4.350 -0.001 0.000 0.266 462 E C 0.283 176.653 176.600 -0.383 0.000 1.051 462 E CA -0.288 55.864 56.400 -0.413 0.000 0.884 462 E CB 0.993 30.385 29.700 -0.513 0.000 1.006 462 E HN 0.105 nan 8.360 nan 0.000 0.417 463 S N 1.655 117.182 115.700 -0.287 0.000 2.592 463 S HA 0.196 4.666 4.470 -0.001 0.000 0.271 463 S C -0.342 174.100 174.600 -0.263 0.000 1.326 463 S CA -0.862 57.193 58.200 -0.242 0.000 1.024 463 S CB 0.892 63.971 63.200 -0.202 0.000 0.921 463 S HN 0.516 nan 8.310 nan 0.000 0.527 464 D N -0.023 120.262 120.400 -0.190 0.000 2.414 464 D HA 0.350 4.990 4.640 -0.001 0.000 0.241 464 D C 0.186 176.423 176.300 -0.105 0.000 1.008 464 D CA -1.090 52.827 54.000 -0.138 0.000 1.001 464 D CB -0.084 40.708 40.800 -0.015 0.000 1.277 464 D HN 0.570 nan 8.370 nan 0.000 0.538 465 W N 0.272 121.557 121.300 -0.024 0.000 2.313 465 W HA -0.092 4.567 4.660 -0.001 0.000 0.293 465 W C 2.396 178.905 176.519 -0.018 0.000 1.216 465 W CA 1.670 59.003 57.345 -0.020 0.000 1.223 465 W CB -0.483 28.971 29.460 -0.011 0.000 1.138 465 W HN 0.623 nan 8.180 nan 0.000 0.535 466 A N 0.241 123.172 122.820 0.186 0.000 1.930 466 A HA 0.265 4.585 4.320 -0.001 0.000 0.217 466 A C 1.902 179.519 177.584 0.055 0.000 1.175 466 A CA 1.717 53.819 52.037 0.108 0.000 0.627 466 A CB -1.241 17.805 19.000 0.078 0.000 0.815 466 A HN 0.493 nan 8.150 nan 0.000 0.443 467 G N -1.794 107.015 108.800 0.015 0.000 2.564 467 G HA2 0.144 4.104 3.960 -0.001 0.000 0.273 467 G HA3 0.144 4.104 3.960 -0.001 0.000 0.273 467 G C 0.555 175.453 174.900 -0.004 0.000 1.242 467 G CA 0.092 45.183 45.100 -0.015 0.000 0.951 467 G HN 1.598 nan 8.290 nan 0.000 0.564 468 G N -2.171 106.627 108.800 -0.004 0.000 2.667 468 G HA2 0.726 4.686 3.960 -0.001 0.000 0.310 468 G HA3 0.726 4.686 3.960 -0.001 0.000 0.310 468 G C -0.726 174.183 174.900 0.015 0.000 1.259 468 G CA 0.177 45.281 45.100 0.005 0.000 1.019 468 G HN 1.349 nan 8.290 nan 0.000 0.496 469 V N 1.242 121.169 119.914 0.021 0.000 2.481 469 V HA 0.313 4.432 4.120 -0.001 0.000 0.286 469 V C -0.154 175.951 176.094 0.020 0.000 1.042 469 V CA -1.015 61.300 62.300 0.025 0.000 0.928 469 V CB 1.608 33.452 31.823 0.035 0.000 0.986 469 V HN 0.476 nan 8.190 nan 0.000 0.462 470 K N 3.646 124.057 120.400 0.018 0.000 2.349 470 K HA 0.369 4.689 4.320 -0.001 0.000 0.288 470 K C -0.720 175.889 176.600 0.015 0.000 1.058 470 K CA -0.025 56.270 56.287 0.014 0.000 0.953 470 K CB 1.268 33.776 32.500 0.012 0.000 0.997 470 K HN 0.435 nan 8.250 nan 0.000 0.477 471 V N 3.849 123.771 119.914 0.013 0.000 2.448 471 V HA 0.069 4.188 4.120 -0.001 0.000 0.295 471 V C 0.110 176.209 176.094 0.008 0.000 1.025 471 V CA -1.201 61.106 62.300 0.012 0.000 0.859 471 V CB 1.703 33.534 31.823 0.013 0.000 0.988 471 V HN 0.749 nan 8.190 nan 0.000 0.431 472 D N 4.378 124.782 120.400 0.007 0.000 2.414 472 D HA 0.143 4.783 4.640 -0.001 0.000 0.251 472 D C 1.144 177.445 176.300 0.002 0.000 1.252 472 D CA -0.632 53.370 54.000 0.004 0.000 0.999 472 D CB 0.662 41.465 40.800 0.005 0.000 1.093 472 D HN 0.117 nan 8.370 nan 0.000 0.515 473 L N -0.160 121.063 121.223 0.000 0.000 2.127 473 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 473 L C 2.330 179.198 176.870 -0.003 0.000 1.089 473 L CA 1.854 56.693 54.840 -0.002 0.000 0.757 473 L CB -2.058 39.999 42.059 -0.002 0.000 0.899 473 L HN 0.707 nan 8.230 nan 0.000 0.434 474 A N -1.062 121.757 122.820 -0.001 0.000 2.119 474 A HA 0.267 4.587 4.320 -0.001 0.000 0.217 474 A C 1.940 179.522 177.584 -0.004 0.000 1.153 474 A CA 1.240 53.276 52.037 -0.002 0.000 0.692 474 A CB -0.332 18.667 19.000 -0.001 0.000 0.799 474 A HN 0.543 nan 8.150 nan 0.000 0.458 475 G N -1.374 107.425 108.800 -0.002 0.000 2.201 475 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.212 475 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.212 475 G C 0.279 175.182 174.900 0.005 0.000 0.994 475 G CA -0.070 45.029 45.100 -0.002 0.000 0.644 475 G HN 0.558 nan 8.290 nan 0.000 0.508 476 R N 0.242 120.746 120.500 0.008 0.000 2.537 476 R HA 0.376 4.716 4.340 -0.001 0.000 0.281 476 R C 1.533 177.845 176.300 0.019 0.000 0.988 476 R CA 1.412 57.520 56.100 0.013 0.000 1.077 476 R CB 0.303 30.610 30.300 0.011 0.000 0.932 476 R HN 1.345 nan 8.270 nan 0.000 0.409 477 G N 1.887 110.703 108.800 0.027 0.000 2.238 477 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 477 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 477 G C 0.743 175.672 174.900 0.049 0.000 0.996 477 G CA -0.189 44.932 45.100 0.034 0.000 0.632 477 G HN 0.521 nan 8.290 nan 0.000 0.503 478 L N 0.803 122.053 121.223 0.046 0.000 2.201 478 L HA 0.094 4.434 4.340 -0.001 0.000 0.212 478 L C 3.277 180.216 176.870 0.115 0.000 1.105 478 L CA 1.591 56.467 54.840 0.061 0.000 0.775 478 L CB -0.607 41.465 42.059 0.023 0.000 0.913 478 L HN 0.451 nan 8.230 nan 0.000 0.440 479 A N 0.339 123.223 122.820 0.107 0.000 1.883 479 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 479 A C 2.215 179.901 177.584 0.170 0.000 1.186 479 A CA 1.811 53.944 52.037 0.160 0.000 0.624 479 A CB -0.738 18.327 19.000 0.108 0.000 0.822 479 A HN 0.316 nan 8.150 nan 0.000 0.444 480 L N -0.236 121.052 121.223 0.108 0.000 2.131 480 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 480 L C 2.428 179.359 176.870 0.102 0.000 1.092 480 L CA 1.577 56.467 54.840 0.084 0.000 0.759 480 L CB -0.314 41.779 42.059 0.057 0.000 0.903 480 L HN 0.185 nan 8.230 nan 0.000 0.435 481 V N -1.352 118.637 119.914 0.126 0.000 2.295 481 V HA -0.347 3.773 4.120 -0.001 0.000 0.246 481 V C 2.146 178.378 176.094 0.230 0.000 1.049 481 V CA 2.233 64.616 62.300 0.139 0.000 1.024 481 V CB -0.965 30.931 31.823 0.122 0.000 0.648 481 V HN 0.702 nan 8.190 nan 0.000 0.447 482 W N 1.020 122.331 121.300 0.018 0.000 2.318 482 W HA -0.274 4.386 4.660 -0.001 0.000 0.313 482 W C 2.822 179.357 176.519 0.027 0.000 1.221 482 W CA 1.913 59.272 57.345 0.024 0.000 1.266 482 W CB -0.105 29.370 29.460 0.026 0.000 1.150 482 W HN 0.117 nan 8.180 nan 0.000 0.496 483 R N 0.584 121.094 120.500 0.016 0.000 2.080 483 R HA -0.197 4.143 4.340 -0.001 0.000 0.236 483 R C 2.346 178.588 176.300 -0.096 0.000 1.137 483 R CA 1.854 57.871 56.100 -0.139 0.000 0.943 483 R CB -0.511 29.759 30.300 -0.050 0.000 0.846 483 R HN 0.171 nan 8.270 nan 0.000 0.431 484 R N 0.018 120.513 120.500 -0.008 0.000 2.193 484 R HA -0.100 4.240 4.340 -0.001 0.000 0.229 484 R C 2.416 178.719 176.300 0.005 0.000 1.110 484 R CA 1.235 57.336 56.100 0.002 0.000 0.988 484 R CB -0.040 30.277 30.300 0.029 0.000 0.871 484 R HN 0.443 nan 8.270 nan 0.000 0.458 485 Q N 0.096 119.912 119.800 0.027 0.000 2.046 485 Q HA -0.105 4.235 4.340 -0.001 0.000 0.200 485 Q C 1.957 177.935 176.000 -0.036 0.000 0.975 485 Q CA 0.937 56.772 55.803 0.052 0.000 0.836 485 Q CB 0.084 28.942 28.738 0.200 0.000 0.896 485 Q HN 0.264 nan 8.270 nan 0.000 0.428 486 I N 1.017 121.482 120.570 -0.174 0.000 2.361 486 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 486 I C 1.917 177.971 176.117 -0.104 0.000 1.133 486 I CA 1.447 62.624 61.300 -0.205 0.000 1.413 486 I CB -0.953 36.828 38.000 -0.365 0.000 1.073 486 I HN 0.301 nan 8.210 nan 0.000 0.424 487 Q N 0.163 119.916 119.800 -0.079 0.000 2.488 487 Q HA -0.136 4.204 4.340 -0.001 0.000 0.211 487 Q C 1.666 177.658 176.000 -0.013 0.000 0.967 487 Q CA 0.513 56.292 55.803 -0.040 0.000 0.926 487 Q CB 0.127 28.849 28.738 -0.027 0.000 0.992 487 Q HN 0.512 nan 8.270 nan 0.000 0.506 488 Q N -0.412 119.384 119.800 -0.007 0.000 2.432 488 Q HA 0.051 4.391 4.340 -0.001 0.000 0.205 488 Q C 0.238 176.248 176.000 0.017 0.000 0.945 488 Q CA 0.366 56.177 55.803 0.013 0.000 0.924 488 Q CB 0.355 29.106 28.738 0.021 0.000 1.016 488 Q HN 0.247 nan 8.270 nan 0.000 0.503 489 L N 2.213 123.439 121.223 0.005 0.000 2.371 489 L HA 0.148 4.487 4.340 -0.001 0.000 0.272 489 L C 0.560 177.437 176.870 0.011 0.000 1.124 489 L CA -0.097 54.749 54.840 0.009 0.000 0.816 489 L CB 0.289 42.349 42.059 0.001 0.000 1.129 489 L HN 0.065 nan 8.230 nan 0.000 0.448 490 N N 3.205 121.915 118.700 0.017 0.000 2.374 490 N HA -0.016 4.724 4.740 -0.001 0.000 0.241 490 N C 0.664 176.180 175.510 0.011 0.000 1.262 490 N CA 0.204 53.264 53.050 0.017 0.000 0.880 490 N CB 0.218 38.716 38.487 0.018 0.000 1.105 490 N HN 0.384 nan 8.380 nan 0.000 0.438 491 R N -1.898 118.607 120.500 0.009 0.000 3.875 491 R HA -0.159 4.180 4.340 -0.001 0.000 0.321 491 R C -0.944 175.357 176.300 0.002 0.000 1.196 491 R CA 0.340 56.444 56.100 0.006 0.000 0.868 491 R CB -1.940 28.364 30.300 0.007 0.000 1.333 491 R HN 0.220 nan 8.270 nan 0.000 0.522 492 V N 1.745 121.658 119.914 -0.001 0.000 2.357 492 V HA 0.239 4.358 4.120 -0.001 0.000 0.284 492 V C 0.817 176.904 176.094 -0.011 0.000 1.018 492 V CA -0.138 62.157 62.300 -0.010 0.000 0.841 492 V CB 1.749 33.560 31.823 -0.020 0.000 0.991 492 V HN 0.359 nan 8.190 nan 0.000 0.437 493 S N 4.897 120.590 115.700 -0.012 0.000 2.624 493 S HA 0.319 4.789 4.470 -0.001 0.000 0.263 493 S C 1.022 175.611 174.600 -0.018 0.000 1.287 493 S CA -0.353 57.840 58.200 -0.011 0.000 0.990 493 S CB 1.184 64.378 63.200 -0.009 0.000 0.950 493 S HN 0.644 nan 8.310 nan 0.000 0.561 494 L N 0.884 122.098 121.223 -0.015 0.000 2.012 494 L HA -0.029 4.311 4.340 -0.001 0.000 0.210 494 L C 2.294 179.150 176.870 -0.023 0.000 1.073 494 L CA 1.983 56.812 54.840 -0.019 0.000 0.748 494 L CB -1.212 40.840 42.059 -0.012 0.000 0.891 494 L HN 0.897 nan 8.230 nan 0.000 0.431 495 E N -0.781 119.408 120.200 -0.018 0.000 2.150 495 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 495 E C 2.157 178.745 176.600 -0.021 0.000 0.985 495 E CA 1.657 58.047 56.400 -0.017 0.000 0.814 495 E CB -0.252 29.441 29.700 -0.012 0.000 0.752 495 E HN 0.556 nan 8.360 nan 0.000 0.466 496 M N 0.363 119.950 119.600 -0.021 0.000 2.086 496 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 496 M C 2.462 178.738 176.300 -0.039 0.000 1.067 496 M CA 1.537 56.824 55.300 -0.022 0.000 1.116 496 M CB -0.175 32.415 32.600 -0.017 0.000 1.348 496 M HN 0.156 nan 8.290 nan 0.000 0.407 497 A N -0.283 122.503 122.820 -0.056 0.000 1.908 497 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 497 A C 2.226 179.748 177.584 -0.103 0.000 1.181 497 A CA 2.213 54.191 52.037 -0.098 0.000 0.627 497 A CB -0.853 18.086 19.000 -0.102 0.000 0.818 497 A HN 0.499 nan 8.150 nan 0.000 0.445 498 S N 0.228 115.889 115.700 -0.065 0.000 2.402 498 S HA 0.018 4.487 4.470 -0.001 0.000 0.229 498 S C 2.219 176.795 174.600 -0.041 0.000 1.021 498 S CA 1.029 59.199 58.200 -0.050 0.000 0.974 498 S CB -0.457 62.726 63.200 -0.028 0.000 0.800 498 S HN 0.798 nan 8.310 nan 0.000 0.484 499 A N 1.631 124.431 122.820 -0.034 0.000 1.858 499 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 499 A C 2.374 179.949 177.584 -0.016 0.000 1.190 499 A CA 1.604 53.627 52.037 -0.022 0.000 0.617 499 A CB -1.067 17.925 19.000 -0.013 0.000 0.827 499 A HN 0.327 nan 8.150 nan 0.000 0.443 500 V N -0.516 119.386 119.914 -0.019 0.000 2.255 500 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 500 V C 2.523 178.633 176.094 0.026 0.000 1.051 500 V CA 2.116 64.426 62.300 0.017 0.000 1.018 500 V CB -0.834 30.961 31.823 -0.047 0.000 0.641 500 V HN 0.348 nan 8.190 nan 0.000 0.445 501 V N 1.105 120.965 119.914 -0.091 0.000 2.626 501 V HA -0.222 3.897 4.120 -0.001 0.000 0.252 501 V C 2.346 178.475 176.094 0.058 0.000 1.067 501 V CA 2.106 64.361 62.300 -0.075 0.000 1.081 501 V CB -0.849 30.813 31.823 -0.269 0.000 0.686 501 V HN 0.725 nan 8.190 nan 0.000 0.468 502 N N 0.714 119.418 118.700 0.006 0.000 2.171 502 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 502 N C 1.885 177.364 175.510 -0.052 0.000 1.021 502 N CA 1.556 54.604 53.050 -0.004 0.000 0.854 502 N CB 0.086 38.561 38.487 -0.020 0.000 0.994 502 N HN 0.421 nan 8.380 nan 0.000 0.426 503 A N -0.027 122.731 122.820 -0.104 0.000 1.898 503 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 503 A C 0.189 177.428 177.584 -0.575 0.000 1.181 503 A CA 1.034 52.868 52.037 -0.338 0.000 0.620 503 A CB -0.444 18.358 19.000 -0.329 0.000 0.819 503 A HN 0.462 nan 8.150 nan 0.000 0.442 504 Y N -0.703 119.645 120.300 0.080 0.000 2.787 504 Y HA 0.302 4.851 4.550 -0.001 0.000 0.352 504 Y C -1.850 174.236 175.900 0.311 0.000 1.027 504 Y CA -2.089 56.096 58.100 0.143 0.000 1.219 504 Y CB 1.084 39.623 38.460 0.131 0.000 1.110 504 Y HN 0.215 nan 8.280 nan 0.000 0.614 505 P HA -0.128 nan 4.420 nan 0.000 0.231 505 P C -0.014 177.430 177.300 0.241 0.000 1.154 505 P CA 1.057 64.335 63.100 0.297 0.000 0.762 505 P CB 0.287 32.066 31.700 0.131 0.000 0.790 506 S N -3.742 112.045 115.700 0.146 0.000 2.552 506 S HA 0.440 4.910 4.470 -0.001 0.000 0.272 506 S C -2.797 171.470 174.600 -0.556 0.000 1.150 506 S CA -1.312 56.626 58.200 -0.438 0.000 0.849 506 S CB 1.710 64.760 63.200 -0.250 0.000 1.113 506 S HN -0.347 nan 8.310 nan 0.000 0.458 507 P HA -0.105 nan 4.420 nan 0.000 0.216 507 P C 1.529 178.671 177.300 -0.264 0.000 1.150 507 P CA 1.242 63.867 63.100 -0.791 0.000 0.837 507 P CB 0.116 31.331 31.700 -0.808 0.000 0.786 508 Q N -1.145 118.517 119.800 -0.231 0.000 2.079 508 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 508 Q C 2.022 177.989 176.000 -0.056 0.000 0.974 508 Q CA 1.134 56.870 55.803 -0.111 0.000 0.840 508 Q CB -1.057 27.623 28.738 -0.098 0.000 0.898 508 Q HN 0.218 nan 8.270 nan 0.000 0.430 509 L N 0.821 122.031 121.223 -0.022 0.000 2.083 509 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 509 L C 2.179 179.076 176.870 0.046 0.000 1.083 509 L CA 1.280 56.162 54.840 0.071 0.000 0.752 509 L CB -1.276 40.877 42.059 0.157 0.000 0.899 509 L HN 0.257 nan 8.230 nan 0.000 0.433 510 L N -1.308 119.904 121.223 -0.017 0.000 2.109 510 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 510 L C 2.388 179.004 176.870 -0.423 0.000 1.086 510 L CA 1.244 55.883 54.840 -0.334 0.000 0.760 510 L CB -0.280 41.767 42.059 -0.021 0.000 0.910 510 L HN 0.055 nan 8.230 nan 0.000 0.437 511 V N 0.081 119.925 119.914 -0.116 0.000 2.667 511 V HA -0.196 3.923 4.120 -0.001 0.000 0.252 511 V C 2.654 178.754 176.094 0.011 0.000 1.065 511 V CA 1.090 63.412 62.300 0.036 0.000 1.083 511 V CB -0.215 31.647 31.823 0.066 0.000 0.692 511 V HN 0.503 nan 8.190 nan 0.000 0.468 512 Q N -0.172 119.600 119.800 -0.046 0.000 2.123 512 Q HA -0.028 4.311 4.340 -0.001 0.000 0.199 512 Q C 2.454 178.423 176.000 -0.052 0.000 0.966 512 Q CA 1.604 57.392 55.803 -0.025 0.000 0.845 512 Q CB -0.570 28.161 28.738 -0.011 0.000 0.907 512 Q HN 0.620 nan 8.270 nan 0.000 0.439 513 A N 0.169 122.898 122.820 -0.150 0.000 2.024 513 A HA -0.189 4.131 4.320 -0.001 0.000 0.220 513 A C 1.573 179.072 177.584 -0.141 0.000 1.164 513 A CA 1.198 53.125 52.037 -0.183 0.000 0.643 513 A CB -0.621 18.128 19.000 -0.419 0.000 0.806 513 A HN 0.300 nan 8.150 nan 0.000 0.451 514 Y N -0.121 120.128 120.300 -0.086 0.000 2.457 514 Y HA -0.056 4.494 4.550 -0.001 0.000 0.292 514 Y C 2.574 178.424 175.900 -0.083 0.000 1.125 514 Y CA 0.809 58.862 58.100 -0.079 0.000 1.254 514 Y CB -0.237 38.234 38.460 0.019 0.000 1.012 514 Y HN 0.336 nan 8.280 nan 0.000 0.555 515 Q N 0.098 119.941 119.800 0.070 0.000 2.083 515 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 515 Q C 1.453 177.386 176.000 -0.112 0.000 0.969 515 Q CA 1.149 56.944 55.803 -0.013 0.000 0.838 515 Q CB -0.428 28.303 28.738 -0.012 0.000 0.900 515 Q HN 0.503 nan 8.270 nan 0.000 0.436 516 Q N -0.439 119.297 119.800 -0.106 0.000 2.387 516 Q HA 0.064 4.404 4.340 -0.001 0.000 0.211 516 Q C 0.002 175.825 176.000 -0.295 0.000 0.952 516 Q CA -0.139 55.555 55.803 -0.181 0.000 0.957 516 Q CB 0.064 28.772 28.738 -0.051 0.000 1.002 516 Q HN 0.181 nan 8.270 nan 0.000 0.502 517 C N -0.862 118.277 119.300 -0.268 0.000 2.347 517 C HA 0.363 4.823 4.460 -0.001 0.000 0.366 517 C C 0.504 175.211 174.990 -0.472 0.000 1.241 517 C CA -0.539 58.358 59.018 -0.201 0.000 2.360 517 C CB 0.151 27.859 27.740 -0.053 0.000 2.290 517 C HN 0.433 nan 8.230 nan 0.000 0.587 518 F N 1.236 121.185 119.950 -0.001 0.000 2.764 518 F HA 0.316 4.843 4.527 -0.001 0.000 0.310 518 F C 0.918 176.711 175.800 -0.011 0.000 1.124 518 F CA 0.026 58.025 58.000 -0.002 0.000 1.252 518 F CB -0.086 38.915 39.000 0.002 0.000 1.010 518 F HN 0.649 nan 8.300 nan 0.000 0.518 519 S N -2.392 113.351 115.700 0.072 0.000 2.678 519 S HA 0.150 4.620 4.470 -0.001 0.000 0.290 519 S C -0.643 173.928 174.600 -0.048 0.000 1.047 519 S CA -0.972 57.245 58.200 0.029 0.000 0.851 519 S CB 0.905 64.136 63.200 0.052 0.000 1.058 519 S HN -0.078 nan 8.310 nan 0.000 0.451 520 D N 0.856 121.226 120.400 -0.049 0.000 2.378 520 D HA 0.081 4.721 4.640 -0.001 0.000 0.227 520 D C 1.185 177.413 176.300 -0.119 0.000 1.012 520 D CA 0.599 54.537 54.000 -0.102 0.000 0.905 520 D CB 0.138 40.947 40.800 0.014 0.000 0.895 520 D HN 0.587 nan 8.370 nan 0.000 0.532 521 K N 0.344 120.703 120.400 -0.068 0.000 2.308 521 K HA 0.005 4.325 4.320 -0.001 0.000 0.197 521 K C 1.624 178.189 176.600 -0.058 0.000 1.049 521 K CA 0.213 56.473 56.287 -0.045 0.000 0.991 521 K CB 0.510 33.005 32.500 -0.008 0.000 0.836 521 K HN -0.015 nan 8.250 nan 0.000 0.500 522 E N 0.478 120.642 120.200 -0.059 0.000 2.170 522 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 522 E C 1.781 178.328 176.600 -0.089 0.000 0.981 522 E CA 0.340 56.722 56.400 -0.030 0.000 0.830 522 E CB 0.327 30.045 29.700 0.031 0.000 0.775 522 E HN 0.169 nan 8.360 nan 0.000 0.470 523 R N 0.506 120.858 120.500 -0.245 0.000 2.062 523 R HA -0.134 4.205 4.340 -0.001 0.000 0.229 523 R C 2.552 178.496 176.300 -0.593 0.000 1.128 523 R CA 1.662 57.471 56.100 -0.484 0.000 0.960 523 R CB -0.342 29.336 30.300 -1.036 0.000 0.855 523 R HN 0.336 nan 8.270 nan 0.000 0.432 524 Q N 0.362 119.812 119.800 -0.585 0.000 2.541 524 Q HA -0.063 4.277 4.340 -0.001 0.000 0.215 524 Q C 0.435 176.423 176.000 -0.020 0.000 0.977 524 Q CA 1.339 57.025 55.803 -0.195 0.000 0.934 524 Q CB -0.046 28.695 28.738 0.004 0.000 0.988 524 Q HN 0.416 nan 8.270 nan 0.000 0.521 525 N N -0.498 118.185 118.700 -0.029 0.000 2.159 525 N HA 0.086 4.826 4.740 -0.001 0.000 0.217 525 N C 0.885 176.427 175.510 0.054 0.000 1.223 525 N CA -0.141 52.924 53.050 0.025 0.000 0.896 525 N CB 0.397 38.893 38.487 0.015 0.000 1.064 525 N HN 0.072 nan 8.380 nan 0.000 0.518 526 L N 0.956 122.219 121.223 0.067 0.000 2.357 526 L HA -0.105 4.235 4.340 -0.001 0.000 0.220 526 L C 0.916 177.857 176.870 0.119 0.000 1.123 526 L CA 1.709 56.606 54.840 0.095 0.000 0.782 526 L CB -0.002 42.123 42.059 0.109 0.000 0.910 526 L HN 0.235 nan 8.230 nan 0.000 0.442 527 L N -2.553 118.740 121.223 0.117 0.000 2.920 527 L HA 0.328 4.667 4.340 -0.001 0.000 0.257 527 L C 2.220 179.142 176.870 0.087 0.000 1.150 527 L CA 0.428 55.342 54.840 0.124 0.000 0.959 527 L CB -0.452 41.685 42.059 0.129 0.000 1.321 527 L HN 0.076 nan 8.230 nan 0.000 0.555 528 A N 0.362 123.224 122.820 0.071 0.000 1.986 528 A HA -0.226 4.094 4.320 -0.001 0.000 0.220 528 A C 1.577 179.187 177.584 0.043 0.000 1.171 528 A CA 2.093 54.161 52.037 0.051 0.000 0.640 528 A CB -0.318 18.708 19.000 0.043 0.000 0.811 528 A HN 0.313 nan 8.150 nan 0.000 0.451 529 D N -0.608 119.820 120.400 0.046 0.000 2.328 529 D HA 0.181 4.821 4.640 -0.001 0.000 0.226 529 D C 0.168 176.487 176.300 0.032 0.000 1.066 529 D CA 0.027 54.048 54.000 0.035 0.000 0.861 529 D CB -0.100 40.721 40.800 0.034 0.000 0.912 529 D HN 0.470 nan 8.370 nan 0.000 0.521 530 I N 1.479 122.073 120.570 0.040 0.000 2.452 530 I HA 0.017 4.186 4.170 -0.001 0.000 0.287 530 I C 0.723 176.851 176.117 0.018 0.000 1.079 530 I CA -0.307 61.010 61.300 0.029 0.000 1.387 530 I CB 0.552 38.578 38.000 0.043 0.000 1.404 530 I HN -0.297 nan 8.210 nan 0.000 0.522 531 Q N 4.297 124.103 119.800 0.009 0.000 2.293 531 Q HA 0.099 4.439 4.340 -0.001 0.000 0.251 531 Q C 1.023 177.024 176.000 0.000 0.000 0.930 531 Q CA -0.206 55.600 55.803 0.004 0.000 0.893 531 Q CB 1.718 30.457 28.738 0.001 0.000 1.215 531 Q HN 0.586 nan 8.270 nan 0.000 0.425 532 V N 1.449 121.362 119.914 -0.001 0.000 2.324 532 V HA -0.167 3.953 4.120 -0.001 0.000 0.250 532 V C 0.436 176.526 176.094 -0.007 0.000 1.060 532 V CA 1.590 63.887 62.300 -0.004 0.000 1.042 532 V CB -0.314 31.506 31.823 -0.004 0.000 0.650 532 V HN 0.670 nan 8.190 nan 0.000 0.450 533 R N 0.195 120.691 120.500 -0.006 0.000 2.629 533 R HA 0.446 4.786 4.340 -0.001 0.000 0.277 533 R C -0.654 175.642 176.300 -0.008 0.000 1.637 533 R CA -0.635 55.461 56.100 -0.008 0.000 1.663 533 R CB 0.799 31.095 30.300 -0.006 0.000 1.228 533 R HN 0.332 nan 8.270 nan 0.000 0.632 534 R N 0.150 120.644 120.500 -0.010 0.000 2.480 534 R HA 0.150 4.490 4.340 -0.001 0.000 0.303 534 R C 1.225 177.519 176.300 -0.011 0.000 0.985 534 R CA 1.427 57.520 56.100 -0.011 0.000 1.051 534 R CB 0.439 30.729 30.300 -0.015 0.000 0.935 534 R HN 0.814 nan 8.270 nan 0.000 0.410 535 G N 1.360 110.155 108.800 -0.009 0.000 2.318 535 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.172 535 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.172 535 G C -0.051 174.845 174.900 -0.006 0.000 1.002 535 G CA -0.572 44.523 45.100 -0.008 0.000 0.697 535 G HN 0.486 nan 8.290 nan 0.000 0.483 541 T N -1.039 113.514 114.554 -0.001 0.000 0.541 541 T HA 0.082 4.432 4.350 -0.001 0.000 0.774 541 T C 0.257 174.956 174.700 -0.001 0.000 0.992 541 T CA 1.328 63.427 62.100 -0.001 0.000 4.077 541 T CB -1.952 66.915 68.868 -0.001 0.000 2.303 541 T HN 2.364 nan 8.240 nan 0.000 0.398 542 S N 0.114 115.814 115.700 -0.001 0.000 6.848 542 S HA 0.586 5.056 4.470 -0.001 0.000 0.083 542 S C -0.018 174.583 174.600 0.000 0.000 1.436 542 S CA 0.811 59.011 58.200 -0.001 0.000 1.070 542 S CB -0.250 62.949 63.200 -0.001 0.000 1.519 542 S HN 2.236 nan 8.310 nan 0.000 0.563 543 R N 1.153 121.654 120.500 0.002 0.000 4.229 543 R HA 0.071 4.411 4.340 -0.001 0.000 0.322 543 R C -0.807 175.496 176.300 0.005 0.000 0.276 543 R CA 1.040 57.142 56.100 0.004 0.000 1.068 543 R CB -0.651 29.651 30.300 0.003 0.000 1.230 543 R HN 1.020 nan 8.270 nan 0.000 0.437 544 R N 1.711 122.216 120.500 0.008 0.000 2.782 544 R HA 0.532 4.871 4.340 -0.001 0.000 0.258 544 R C 0.841 177.149 176.300 0.014 0.000 1.055 544 R CA -0.899 55.208 56.100 0.012 0.000 1.065 544 R CB 0.598 30.907 30.300 0.015 0.000 1.172 544 R HN 0.392 nan 8.270 nan 0.000 0.510 545 I N 0.237 120.819 120.570 0.019 0.000 2.226 545 I HA -0.057 4.113 4.170 -0.001 0.000 0.245 545 I C 1.211 177.342 176.117 0.024 0.000 1.100 545 I CA 2.245 63.559 61.300 0.022 0.000 1.374 545 I CB -1.741 36.278 38.000 0.032 0.000 1.057 545 I HN 1.041 nan 8.210 nan 0.000 0.413 546 G N 0.893 109.709 108.800 0.027 0.000 2.690 546 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.686 546 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.686 546 G C -1.884 173.036 174.900 0.033 0.000 1.277 546 G CA -0.169 44.947 45.100 0.026 0.000 0.799 546 G HN 0.077 nan 8.290 nan 0.000 0.613 547 P HA -0.072 nan 4.420 nan 0.000 0.219 547 P C 1.301 178.624 177.300 0.038 0.000 1.150 547 P CA 1.421 64.542 63.100 0.035 0.000 0.814 547 P CB 0.217 31.933 31.700 0.027 0.000 0.787 548 E N 0.586 120.805 120.200 0.032 0.000 2.023 548 E HA -0.151 4.199 4.350 -0.001 0.000 0.196 548 E C 2.124 178.746 176.600 0.037 0.000 1.003 548 E CA 0.924 57.343 56.400 0.031 0.000 0.809 548 E CB -0.862 28.851 29.700 0.022 0.000 0.755 548 E HN 0.174 nan 8.360 nan 0.000 0.449 549 L N 0.406 121.650 121.223 0.035 0.000 1.994 549 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 549 L C 2.728 179.633 176.870 0.058 0.000 1.071 549 L CA 1.678 56.541 54.840 0.037 0.000 0.745 549 L CB -0.555 41.521 42.059 0.028 0.000 0.892 549 L HN 0.171 nan 8.230 nan 0.000 0.431 550 S N -0.544 115.197 115.700 0.068 0.000 2.392 550 S HA -0.286 4.183 4.470 -0.001 0.000 0.232 550 S C 2.118 176.797 174.600 0.132 0.000 1.041 550 S CA 1.594 59.855 58.200 0.101 0.000 1.026 550 S CB -0.251 63.001 63.200 0.088 0.000 0.845 550 S HN 0.359 nan 8.310 nan 0.000 0.465 551 R N 0.105 120.667 120.500 0.104 0.000 2.062 551 R HA 0.057 4.397 4.340 -0.001 0.000 0.231 551 R C 2.711 179.075 176.300 0.108 0.000 1.136 551 R CA 1.281 57.457 56.100 0.128 0.000 0.948 551 R CB -0.205 30.145 30.300 0.084 0.000 0.845 551 R HN 0.400 nan 8.270 nan 0.000 0.430 552 R N 0.175 120.712 120.500 0.062 0.000 2.091 552 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 552 R C 2.333 178.650 176.300 0.028 0.000 1.136 552 R CA 1.522 57.639 56.100 0.028 0.000 0.959 552 R CB -0.370 29.943 30.300 0.023 0.000 0.856 552 R HN 0.288 nan 8.270 nan 0.000 0.437 553 I N -0.200 120.412 120.570 0.071 0.000 2.226 553 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 553 I C 2.400 178.597 176.117 0.133 0.000 1.100 553 I CA 1.170 62.527 61.300 0.096 0.000 1.374 553 I CB -0.360 37.709 38.000 0.116 0.000 1.057 553 I HN 0.171 nan 8.210 nan 0.000 0.413 554 Y N 1.746 122.061 120.300 0.025 0.000 2.200 554 Y HA -0.185 4.364 4.550 -0.001 0.000 0.290 554 Y C 2.196 177.975 175.900 -0.203 0.000 1.137 554 Y CA 1.385 59.372 58.100 -0.187 0.000 1.163 554 Y CB -0.457 37.796 38.460 -0.344 0.000 0.988 554 Y HN 0.005 nan 8.280 nan 0.000 0.518 555 L N 0.112 121.048 121.223 -0.480 0.000 1.994 555 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 555 L C 2.784 179.469 176.870 -0.309 0.000 1.071 555 L CA 1.896 56.436 54.840 -0.501 0.000 0.745 555 L CB -0.735 41.185 42.059 -0.232 0.000 0.892 555 L HN 0.243 nan 8.230 nan 0.000 0.431 556 Q N -0.283 119.427 119.800 -0.151 0.000 2.181 556 Q HA -0.212 4.128 4.340 -0.001 0.000 0.205 556 Q C 1.978 177.952 176.000 -0.044 0.000 0.980 556 Q CA 1.423 57.184 55.803 -0.071 0.000 0.862 556 Q CB 0.072 28.801 28.738 -0.014 0.000 0.905 556 Q HN 0.409 nan 8.270 nan 0.000 0.429 557 M N -1.046 118.539 119.600 -0.026 0.000 2.556 557 M HA 0.023 4.503 4.480 -0.001 0.000 0.245 557 M C 1.214 177.506 176.300 -0.012 0.000 1.128 557 M CA 0.718 56.055 55.300 0.062 0.000 1.069 557 M CB 0.030 32.773 32.600 0.238 0.000 1.469 557 M HN 0.014 nan 8.290 nan 0.000 0.494 558 T N -0.991 113.449 114.554 -0.189 0.000 3.058 558 T HA 0.033 4.383 4.350 -0.001 0.000 0.247 558 T C 0.945 175.528 174.700 -0.195 0.000 0.987 558 T CA 0.324 62.282 62.100 -0.237 0.000 1.062 558 T CB 0.570 69.101 68.868 -0.562 0.000 1.048 558 T HN 0.288 nan 8.240 nan 0.000 0.468 559 T N 1.684 116.103 114.554 -0.225 0.000 2.903 559 T HA 0.236 4.586 4.350 -0.001 0.000 0.314 559 T C 0.689 175.336 174.700 -0.088 0.000 1.078 559 T CA 0.039 62.049 62.100 -0.150 0.000 1.114 559 T CB 0.136 68.915 68.868 -0.147 0.000 0.987 559 T HN 0.150 nan 8.240 nan 0.000 0.548 560 L N 3.071 124.255 121.223 -0.064 0.000 2.769 560 L HA 0.265 4.604 4.340 -0.001 0.000 0.240 560 L C 0.928 177.778 176.870 -0.032 0.000 1.163 560 L CA 0.072 54.887 54.840 -0.042 0.000 0.962 560 L CB 0.078 42.118 42.059 -0.031 0.000 1.258 560 L HN 0.621 nan 8.230 nan 0.000 0.513 561 Q N 1.400 121.178 119.800 -0.038 0.000 2.509 561 Q HA 0.174 4.514 4.340 -0.001 0.000 0.230 561 Q C -1.380 174.600 176.000 -0.033 0.000 1.089 561 Q CA -1.704 54.090 55.803 -0.014 0.000 0.901 561 Q CB 1.374 30.106 28.738 -0.010 0.000 1.208 561 Q HN 0.012 nan 8.270 nan 0.000 0.529 562 P HA -0.209 nan 4.420 nan 0.000 0.216 562 P C 0.248 177.371 177.300 -0.294 0.000 1.150 562 P CA 1.518 64.505 63.100 -0.188 0.000 0.843 562 P CB 0.305 31.849 31.700 -0.260 0.000 0.787 563 H N -1.271 117.756 119.070 -0.072 0.000 2.547 563 H HA 0.171 4.727 4.556 -0.001 0.000 0.266 563 H C 0.854 176.155 175.328 -0.045 0.000 0.988 563 H CA -0.527 55.482 56.048 -0.066 0.000 1.147 563 H CB -0.716 29.005 29.762 -0.067 0.000 1.365 563 H HN 0.067 nan 8.280 nan 0.000 0.589 564 L N 1.431 122.666 121.223 0.020 0.000 2.540 564 L HA 0.032 4.372 4.340 -0.001 0.000 0.276 564 L C 0.026 176.894 176.870 -0.005 0.000 1.212 564 L CA 0.382 55.223 54.840 0.002 0.000 0.893 564 L CB 0.527 42.569 42.059 -0.027 0.000 1.138 564 L HN -0.038 nan 8.230 nan 0.000 0.491 565 S N 5.800 121.502 115.700 0.004 0.000 2.480 565 S HA 0.519 4.988 4.470 -0.001 0.000 0.286 565 S C -0.365 174.234 174.600 -0.003 0.000 1.180 565 S CA -0.628 57.575 58.200 0.005 0.000 1.075 565 S CB 0.744 63.952 63.200 0.013 0.000 0.996 565 S HN 0.516 nan 8.310 nan 0.000 0.487 566 L N 3.914 125.136 121.223 -0.001 0.000 2.278 566 L HA 0.461 4.801 4.340 -0.001 0.000 0.287 566 L C 0.014 176.886 176.870 0.005 0.000 1.072 566 L CA -0.197 54.640 54.840 -0.003 0.000 0.819 566 L CB 0.197 42.255 42.059 -0.002 0.000 1.176 566 L HN 0.592 nan 8.230 nan 0.000 0.435 567 D N 0.439 120.842 120.400 0.005 0.000 4.018 567 D HA 0.365 5.005 4.640 -0.001 0.000 0.260 567 D C -0.145 176.162 176.300 0.011 0.000 1.574 567 D CA -0.132 53.873 54.000 0.008 0.000 1.019 567 D CB 0.617 41.421 40.800 0.007 0.000 1.362 567 D HN 0.460 nan 8.370 nan 0.000 0.648 568 S N 0.000 115.707 115.700 0.011 0.000 2.498 568 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 568 S CA 0.000 58.208 58.200 0.013 0.000 1.107 568 S CB 0.000 63.207 63.200 0.011 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517