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 1ovl_1_F DATA FIRST_RESID 363 DATA SEQUENCE SLISALVRAH VDSNPAMTSL DYSRFQANXX XXXXXXDTQH IQQFYDLLTG DATA SEQUENCE SXEIIRGWAE KIPGFADLPK ADQDLLFESA FLELFVLRLA YRSNPVEGKL DATA SEQUENCE IFCNGVVLHR LQCVRGFGEW IDSIVEFSSN LQNXNIDISA FSCIAALAXV DATA SEQUENCE TERHGLKEPK RVEELQNKIV NCLKDHVTFN NXXXXXPNYL SKLLGKLPEL DATA SEQUENCE RTLCTQGLQR IFYLKLEDLV PPPAIIDKLF LDTLPF 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 363 S HA 0.000 nan 4.470 nan 0.000 0.327 363 S C 0.000 174.617 174.600 0.029 0.000 1.055 363 S CA 0.000 58.222 58.200 0.037 0.000 1.107 363 S CB 0.000 63.219 63.200 0.032 0.000 0.593 364 L N 2.508 123.747 121.223 0.027 0.000 2.084 364 L HA 0.452 4.792 4.340 0.001 0.000 0.202 364 L C 2.064 178.941 176.870 0.012 0.000 1.074 364 L CA 2.058 56.907 54.840 0.014 0.000 0.757 364 L CB -0.731 41.334 42.059 0.010 0.000 0.918 364 L HN 0.560 nan 8.230 nan 0.000 0.444 365 I N -0.653 119.927 120.570 0.018 0.000 2.194 365 I HA -0.287 3.883 4.170 0.001 0.000 0.246 365 I C 2.348 178.478 176.117 0.022 0.000 1.093 365 I CA 1.790 63.094 61.300 0.006 0.000 1.355 365 I CB -0.521 37.488 38.000 0.014 0.000 1.046 365 I HN 0.308 nan 8.210 nan 0.000 0.413 366 S N 0.755 116.479 115.700 0.039 0.000 2.356 366 S HA -0.130 4.341 4.470 0.001 0.000 0.223 366 S C 2.189 176.817 174.600 0.047 0.000 1.032 366 S CA 1.273 59.502 58.200 0.048 0.000 1.005 366 S CB -0.753 62.475 63.200 0.048 0.000 0.867 366 S HN 0.690 nan 8.310 nan 0.000 0.449 367 A N 1.147 123.987 122.820 0.033 0.000 1.933 367 A HA -0.028 4.292 4.320 0.001 0.000 0.218 367 A C 1.990 179.593 177.584 0.032 0.000 1.175 367 A CA 1.124 53.176 52.037 0.025 0.000 0.628 367 A CB -0.550 18.453 19.000 0.005 0.000 0.814 367 A HN 0.363 nan 8.150 nan 0.000 0.444 368 L N -0.590 120.651 121.223 0.031 0.000 2.056 368 L HA -0.078 4.262 4.340 0.001 0.000 0.207 368 L C 2.589 179.542 176.870 0.139 0.000 1.078 368 L CA 1.277 56.151 54.840 0.057 0.000 0.749 368 L CB -0.926 41.147 42.059 0.023 0.000 0.901 368 L HN 0.213 nan 8.230 nan 0.000 0.433 369 V N -0.511 119.468 119.914 0.108 0.000 2.358 369 V HA -0.252 3.869 4.120 0.001 0.000 0.246 369 V C 2.740 178.957 176.094 0.206 0.000 1.047 369 V CA 1.695 64.087 62.300 0.153 0.000 1.035 369 V CB -0.560 31.322 31.823 0.099 0.000 0.658 369 V HN 0.448 nan 8.190 nan 0.000 0.452 370 R N 0.414 121.000 120.500 0.142 0.000 2.073 370 R HA -0.163 4.178 4.340 0.001 0.000 0.234 370 R C 2.302 178.697 176.300 0.157 0.000 1.134 370 R CA 1.727 57.903 56.100 0.126 0.000 0.952 370 R CB -0.495 29.854 30.300 0.081 0.000 0.850 370 R HN 0.457 nan 8.270 nan 0.000 0.433 371 A N 0.152 123.072 122.820 0.167 0.000 1.908 371 A HA -0.262 4.058 4.320 0.001 0.000 0.218 371 A C 1.993 179.828 177.584 0.419 0.000 1.181 371 A CA 1.983 54.146 52.037 0.210 0.000 0.627 371 A CB -0.922 18.113 19.000 0.058 0.000 0.818 371 A HN 0.684 nan 8.150 nan 0.000 0.445 372 H N -0.544 118.736 119.070 0.350 0.000 2.321 372 H HA -0.064 4.492 4.556 0.000 0.000 0.300 372 H C 1.839 177.277 175.328 0.184 0.000 1.087 372 H CA 2.077 58.298 56.048 0.288 0.000 1.319 372 H CB -0.223 29.686 29.762 0.244 0.000 1.379 372 H HN 0.115 nan 8.280 nan 0.000 0.501 373 V N 0.805 120.797 119.914 0.130 0.000 2.343 373 V HA -0.213 3.907 4.120 0.001 0.000 0.247 373 V C 1.753 177.855 176.094 0.013 0.000 1.051 373 V CA 2.116 64.442 62.300 0.043 0.000 1.036 373 V CB -0.397 31.494 31.823 0.114 0.000 0.654 373 V HN 0.511 nan 8.190 nan 0.000 0.451 374 D N 0.335 120.773 120.400 0.063 0.000 2.264 374 D HA -0.075 4.565 4.640 0.001 0.000 0.208 374 D C 2.117 178.451 176.300 0.057 0.000 0.966 374 D CA 1.551 55.587 54.000 0.061 0.000 0.864 374 D CB -0.074 40.775 40.800 0.081 0.000 0.933 374 D HN 0.629 nan 8.370 nan 0.000 0.499 375 S N -1.165 114.568 115.700 0.055 0.000 2.557 375 S HA 0.183 4.653 4.470 0.001 0.000 0.223 375 S C 0.344 174.916 174.600 -0.046 0.000 0.969 375 S CA -0.668 57.565 58.200 0.054 0.000 0.927 375 S CB 0.124 63.421 63.200 0.161 0.000 0.806 375 S HN -0.056 nan 8.310 nan 0.000 0.489 376 N N 2.591 121.225 118.700 -0.110 0.000 2.272 376 N HA 0.562 5.302 4.740 0.001 0.000 0.305 376 N C -2.988 172.480 175.510 -0.070 0.000 1.103 376 N CA -1.612 51.355 53.050 -0.139 0.000 0.791 376 N CB 1.565 39.882 38.487 -0.283 0.000 1.356 376 N HN 0.105 nan 8.380 nan 0.000 0.486 377 P HA 0.158 nan 4.420 nan 0.000 0.275 377 P C -1.117 176.165 177.300 -0.029 0.000 1.227 377 P CA -0.368 62.717 63.100 -0.026 0.000 0.781 377 P CB 0.648 32.336 31.700 -0.020 0.000 0.906 378 A N 4.828 127.641 122.820 -0.010 0.000 2.515 378 A HA 0.099 4.419 4.320 0.001 0.000 0.263 378 A C 1.547 179.125 177.584 -0.011 0.000 1.096 378 A CA -0.215 51.819 52.037 -0.006 0.000 0.769 378 A CB -0.431 18.573 19.000 0.006 0.000 1.040 378 A HN 0.474 nan 8.150 nan 0.000 0.505 379 M N 2.916 122.502 119.600 -0.023 0.000 2.706 379 M HA -0.077 4.404 4.480 0.001 0.000 0.251 379 M C 1.691 177.988 176.300 -0.004 0.000 1.070 379 M CA 1.803 57.086 55.300 -0.029 0.000 1.073 379 M CB -1.673 30.897 32.600 -0.050 0.000 1.449 379 M HN 0.922 nan 8.290 nan 0.000 0.531 380 T N -3.866 110.690 114.554 0.004 0.000 3.023 380 T HA 0.129 4.479 4.350 0.001 0.000 0.253 380 T C 0.918 175.634 174.700 0.027 0.000 1.038 380 T CA 0.382 62.489 62.100 0.012 0.000 0.962 380 T CB -0.133 68.738 68.868 0.004 0.000 1.018 380 T HN 0.335 nan 8.240 nan 0.000 0.521 381 S N 1.317 117.036 115.700 0.031 0.000 2.422 381 S HA 0.521 4.991 4.470 0.001 0.000 0.226 381 S C -0.094 174.537 174.600 0.053 0.000 1.242 381 S CA -0.880 57.345 58.200 0.042 0.000 1.231 381 S CB -0.631 62.587 63.200 0.030 0.000 1.067 381 S HN 0.399 nan 8.310 nan 0.000 0.462 382 L N 1.336 122.606 121.223 0.079 0.000 2.436 382 L HA 0.488 4.828 4.340 0.001 0.000 0.265 382 L C 0.184 177.113 176.870 0.097 0.000 1.168 382 L CA -0.529 54.338 54.840 0.044 0.000 0.815 382 L CB 0.413 42.469 42.059 -0.005 0.000 1.109 382 L HN 0.308 nan 8.230 nan 0.000 0.462 383 D N 0.353 120.759 120.400 0.011 0.000 2.412 383 D HA 0.165 4.805 4.640 0.001 0.000 0.224 383 D C -0.210 176.105 176.300 0.025 0.000 1.093 383 D CA -0.169 53.873 54.000 0.070 0.000 0.850 383 D CB 0.671 41.507 40.800 0.059 0.000 1.046 383 D HN 0.254 nan 8.370 nan 0.000 0.507 384 Y N 1.200 121.531 120.300 0.050 0.000 2.485 384 Y HA 0.027 4.577 4.550 0.001 0.000 0.260 384 Y C 2.366 178.352 175.900 0.142 0.000 1.173 384 Y CA 0.038 58.191 58.100 0.088 0.000 1.252 384 Y CB 0.133 38.593 38.460 0.000 0.000 1.123 384 Y HN 0.402 nan 8.280 nan 0.000 0.524 385 S N 0.017 115.852 115.700 0.225 0.000 2.465 385 S HA -0.168 4.302 4.470 0.001 0.000 0.241 385 S C 1.587 176.280 174.600 0.155 0.000 1.000 385 S CA 1.023 59.322 58.200 0.165 0.000 0.964 385 S CB -0.163 63.104 63.200 0.111 0.000 0.763 385 S HN 0.471 nan 8.310 nan 0.000 0.512 386 R N -0.832 119.772 120.500 0.175 0.000 2.508 386 R HA 0.360 4.700 4.340 0.001 0.000 0.300 386 R C -0.491 175.920 176.300 0.185 0.000 0.970 386 R CA -0.407 55.778 56.100 0.140 0.000 1.102 386 R CB 0.135 30.493 30.300 0.096 0.000 1.246 386 R HN 0.445 nan 8.270 nan 0.000 0.539 387 F N 2.240 122.261 119.950 0.118 0.000 2.418 387 F HA 0.156 4.683 4.527 0.000 0.000 0.341 387 F C 0.023 175.899 175.800 0.128 0.000 1.120 387 F CA 0.297 58.383 58.000 0.144 0.000 1.232 387 F CB 0.839 39.975 39.000 0.228 0.000 1.175 387 F HN -0.136 nan 8.300 nan 0.000 0.569 388 Q N 4.185 123.535 119.800 -0.751 0.000 2.429 388 Q HA 0.516 4.857 4.340 0.001 0.000 0.247 388 Q C -1.984 173.660 176.000 -0.595 0.000 0.915 388 Q CA -0.426 55.113 55.803 -0.441 0.000 0.971 388 Q CB 1.431 30.078 28.738 -0.152 0.000 1.468 388 Q HN 0.827 nan 8.270 nan 0.000 0.439 389 A N 4.642 127.198 122.820 -0.441 0.000 2.786 389 A HA 0.577 4.897 4.320 0.001 0.000 0.346 389 A C -0.559 176.881 177.584 -0.240 0.000 1.265 389 A CA -0.574 51.184 52.037 -0.466 0.000 0.858 389 A CB -0.285 18.431 19.000 -0.474 0.000 1.118 389 A HN 0.712 nan 8.150 nan 0.000 0.482 400 T N -1.479 113.117 114.554 0.071 0.000 2.962 400 T HA -0.111 4.239 4.350 0.001 0.000 0.270 400 T C 1.182 175.902 174.700 0.034 0.000 1.088 400 T CA 1.672 63.801 62.100 0.047 0.000 1.127 400 T CB -0.251 68.640 68.868 0.038 0.000 0.883 400 T HN 0.305 nan 8.240 nan 0.000 0.493 401 Q N 0.370 120.187 119.800 0.027 0.000 2.046 401 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 401 Q C 2.090 178.035 176.000 -0.092 0.000 0.975 401 Q CA 1.762 57.535 55.803 -0.051 0.000 0.836 401 Q CB -0.691 27.977 28.738 -0.116 0.000 0.896 401 Q HN 0.732 nan 8.270 nan 0.000 0.428 402 H N 0.431 119.497 119.070 -0.006 0.000 2.387 402 H HA -0.021 4.535 4.556 0.000 0.000 0.299 402 H C 2.085 177.390 175.328 -0.039 0.000 1.090 402 H CA 1.250 57.297 56.048 -0.001 0.000 1.332 402 H CB -0.134 29.634 29.762 0.010 0.000 1.386 402 H HN 0.147 nan 8.280 nan 0.000 0.516 403 I N 0.059 120.643 120.570 0.023 0.000 2.252 403 I HA -0.245 3.926 4.170 0.001 0.000 0.245 403 I C 2.359 178.255 176.117 -0.367 0.000 1.102 403 I CA 0.958 62.158 61.300 -0.167 0.000 1.385 403 I CB -0.166 37.737 38.000 -0.163 0.000 1.064 403 I HN 0.286 nan 8.210 nan 0.000 0.414 404 Q N 0.575 120.284 119.800 -0.152 0.000 2.124 404 Q HA -0.261 4.079 4.340 0.001 0.000 0.202 404 Q C 2.097 178.085 176.000 -0.020 0.000 0.977 404 Q CA 1.630 57.422 55.803 -0.018 0.000 0.850 404 Q CB -0.249 28.516 28.738 0.046 0.000 0.901 404 Q HN 0.577 nan 8.270 nan 0.000 0.429 405 Q N -0.743 119.033 119.800 -0.040 0.000 2.167 405 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 405 Q C 1.914 177.899 176.000 -0.025 0.000 0.970 405 Q CA 0.998 56.785 55.803 -0.026 0.000 0.855 405 Q CB -0.190 28.531 28.738 -0.029 0.000 0.911 405 Q HN 0.304 nan 8.270 nan 0.000 0.438 406 F N 0.465 120.267 119.950 -0.246 0.000 2.134 406 F HA -0.231 4.296 4.527 0.000 0.000 0.299 406 F C 1.320 176.963 175.800 -0.262 0.000 1.097 406 F CA 1.323 59.069 58.000 -0.423 0.000 1.264 406 F CB -0.589 38.058 39.000 -0.588 0.000 1.001 406 F HN 0.106 nan 8.300 nan 0.000 0.479 407 Y N 1.134 121.228 120.300 -0.343 0.000 2.181 407 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 407 Y C 2.530 178.263 175.900 -0.278 0.000 1.146 407 Y CA 1.297 59.155 58.100 -0.402 0.000 1.164 407 Y CB -1.390 36.950 38.460 -0.200 0.000 0.982 407 Y HN 0.114 nan 8.280 nan 0.000 0.515 408 D N -0.049 120.352 120.400 0.001 0.000 2.117 408 D HA -0.151 4.490 4.640 0.001 0.000 0.197 408 D C 2.390 178.682 176.300 -0.014 0.000 0.987 408 D CA 1.087 55.082 54.000 -0.008 0.000 0.829 408 D CB -0.574 40.227 40.800 0.003 0.000 0.961 408 D HN 0.282 nan 8.370 nan 0.000 0.460 409 L N 0.400 121.594 121.223 -0.047 0.000 2.013 409 L HA -0.197 4.144 4.340 0.001 0.000 0.212 409 L C 2.656 179.633 176.870 0.177 0.000 1.073 409 L CA 0.850 55.705 54.840 0.024 0.000 0.753 409 L CB -0.457 41.529 42.059 -0.122 0.000 0.890 409 L HN 0.036 nan 8.230 nan 0.000 0.432 410 L N -0.608 120.575 121.223 -0.068 0.000 2.017 410 L HA -0.211 4.130 4.340 0.001 0.000 0.208 410 L C 2.882 179.774 176.870 0.038 0.000 1.073 410 L CA 2.028 56.757 54.840 -0.186 0.000 0.745 410 L CB -0.965 40.850 42.059 -0.407 0.000 0.894 410 L HN 0.479 nan 8.230 nan 0.000 0.432 411 T N -3.358 111.177 114.554 -0.032 0.000 2.867 411 T HA -0.092 4.258 4.350 0.001 0.000 0.268 411 T C 1.851 176.583 174.700 0.053 0.000 1.057 411 T CA 1.012 63.091 62.100 -0.035 0.000 1.136 411 T CB -0.723 68.111 68.868 -0.057 0.000 0.874 411 T HN 0.395 nan 8.240 nan 0.000 0.466 412 G N 1.057 109.923 108.800 0.111 0.000 2.421 412 G HA2 0.115 4.076 3.960 0.001 0.000 0.217 412 G HA3 0.115 4.076 3.960 0.001 0.000 0.217 412 G C 0.930 175.970 174.900 0.233 0.000 1.143 412 G CA 0.281 45.467 45.100 0.145 0.000 0.784 412 G HN 0.567 nan 8.290 nan 0.000 0.541 416 I N 1.796 122.503 120.570 0.229 0.000 2.179 416 I HA -0.219 3.952 4.170 0.001 0.000 0.242 416 I C 2.322 178.613 176.117 0.290 0.000 1.088 416 I CA 1.476 62.908 61.300 0.220 0.000 1.357 416 I CB -0.146 37.974 38.000 0.201 0.000 1.051 416 I HN 0.125 nan 8.210 nan 0.000 0.409 417 I N 0.064 120.882 120.570 0.413 0.000 2.546 417 I HA -0.217 3.953 4.170 0.001 0.000 0.255 417 I C 2.717 179.200 176.117 0.610 0.000 1.163 417 I CA 0.791 62.409 61.300 0.530 0.000 1.457 417 I CB -0.377 37.977 38.000 0.591 0.000 1.092 417 I HN 0.199 nan 8.210 nan 0.000 0.434 418 R N 1.225 121.954 120.500 0.381 0.000 2.081 418 R HA -0.138 4.203 4.340 0.001 0.000 0.235 418 R C 2.355 178.635 176.300 -0.034 0.000 1.131 418 R CA 1.678 57.679 56.100 -0.165 0.000 0.960 418 R CB -0.496 29.614 30.300 -0.318 0.000 0.856 418 R HN 0.384 nan 8.270 nan 0.000 0.436 419 G N 0.153 109.003 108.800 0.083 0.000 2.440 419 G HA2 -0.327 3.634 3.960 0.001 0.000 0.218 419 G HA3 -0.327 3.634 3.960 0.001 0.000 0.218 419 G C 1.152 176.108 174.900 0.094 0.000 1.154 419 G CA 0.773 45.916 45.100 0.072 0.000 0.767 419 G HN 0.621 nan 8.290 nan 0.000 0.552 420 W N 1.922 123.227 121.300 0.008 0.000 2.333 420 W HA -0.001 4.659 4.660 0.000 0.000 0.316 420 W C 2.667 179.147 176.519 -0.065 0.000 1.215 420 W CA 2.471 59.817 57.345 0.002 0.000 1.278 420 W CB -0.412 29.073 29.460 0.042 0.000 1.154 420 W HN 0.249 nan 8.180 nan 0.000 0.486 421 A N 0.404 123.042 122.820 -0.303 0.000 1.940 421 A HA -0.264 4.056 4.320 0.001 0.000 0.219 421 A C 1.831 178.999 177.584 -0.693 0.000 1.176 421 A CA 2.006 53.503 52.037 -0.900 0.000 0.631 421 A CB -0.981 17.677 19.000 -0.570 0.000 0.814 421 A HN 0.547 nan 8.150 nan 0.000 0.446 422 E N -0.642 119.386 120.200 -0.288 0.000 2.338 422 E HA -0.103 4.247 4.350 0.001 0.000 0.197 422 E C 0.877 177.414 176.600 -0.104 0.000 1.007 422 E CA 0.637 56.986 56.400 -0.085 0.000 0.849 422 E CB 0.096 29.773 29.700 -0.039 0.000 0.774 422 E HN 0.306 nan 8.360 nan 0.000 0.506 423 K N 0.247 120.518 120.400 -0.215 0.000 2.372 423 K HA 0.197 4.517 4.320 0.001 0.000 0.200 423 K C 0.177 176.642 176.600 -0.226 0.000 1.022 423 K CA 0.004 56.192 56.287 -0.164 0.000 1.125 423 K CB 0.495 32.930 32.500 -0.109 0.000 0.855 423 K HN 0.136 nan 8.250 nan 0.000 0.524 424 I N 3.487 123.856 120.570 -0.336 0.000 2.352 424 I HA 0.104 4.275 4.170 0.001 0.000 0.290 424 I C -2.211 173.854 176.117 -0.088 0.000 1.036 424 I CA -2.185 58.936 61.300 -0.298 0.000 1.336 424 I CB 0.762 38.467 38.000 -0.491 0.000 1.407 424 I HN -0.281 nan 8.210 nan 0.000 0.497 425 P HA 0.059 nan 4.420 nan 0.000 0.262 425 P C 0.803 178.110 177.300 0.012 0.000 1.199 425 P CA 0.652 63.743 63.100 -0.014 0.000 0.763 425 P CB 0.583 32.274 31.700 -0.015 0.000 0.790 426 G N 2.658 111.471 108.800 0.022 0.000 2.213 426 G HA2 -0.365 3.595 3.960 0.001 0.000 0.236 426 G HA3 -0.365 3.595 3.960 0.001 0.000 0.236 426 G C 0.746 175.665 174.900 0.033 0.000 0.991 426 G CA 0.104 45.215 45.100 0.018 0.000 0.629 426 G HN 0.480 nan 8.290 nan 0.000 0.517 427 F N 2.151 122.052 119.950 -0.082 0.000 2.098 427 F HA 0.359 4.887 4.527 0.001 0.000 0.294 427 F C 2.693 178.453 175.800 -0.067 0.000 1.107 427 F CA 2.425 60.375 58.000 -0.083 0.000 1.234 427 F CB -0.532 38.389 39.000 -0.133 0.000 1.002 427 F HN 0.310 nan 8.300 nan 0.000 0.472 428 A N -0.441 122.381 122.820 0.002 0.000 2.186 428 A HA -0.175 4.145 4.320 0.001 0.000 0.219 428 A C 1.747 179.256 177.584 -0.125 0.000 1.159 428 A CA 1.859 53.851 52.037 -0.076 0.000 0.680 428 A CB -0.880 18.126 19.000 0.010 0.000 0.787 428 A HN 0.515 nan 8.150 nan 0.000 0.467 429 D N -0.459 119.872 120.400 -0.114 0.000 2.333 429 D HA 0.113 4.754 4.640 0.001 0.000 0.208 429 D C 0.728 176.950 176.300 -0.129 0.000 0.984 429 D CA 0.147 54.090 54.000 -0.096 0.000 0.873 429 D CB 0.004 40.768 40.800 -0.060 0.000 0.935 429 D HN 0.414 nan 8.370 nan 0.000 0.521 430 L N 1.419 122.518 121.223 -0.205 0.000 2.476 430 L HA 0.160 4.501 4.340 0.001 0.000 0.264 430 L C -2.026 174.729 176.870 -0.191 0.000 1.224 430 L CA -1.603 53.112 54.840 -0.208 0.000 0.821 430 L CB -0.375 41.501 42.059 -0.304 0.000 1.101 430 L HN -0.318 nan 8.230 nan 0.000 0.488 431 P HA -0.025 nan 4.420 nan 0.000 0.265 431 P C -0.019 177.202 177.300 -0.133 0.000 1.193 431 P CA -0.043 62.990 63.100 -0.112 0.000 0.765 431 P CB 0.610 32.260 31.700 -0.083 0.000 0.823 432 K N 4.801 125.137 120.400 -0.107 0.000 2.089 432 K HA -0.245 4.075 4.320 0.001 0.000 0.210 432 K C 1.758 178.313 176.600 -0.074 0.000 1.048 432 K CA 2.333 58.562 56.287 -0.096 0.000 0.926 432 K CB -1.132 31.330 32.500 -0.063 0.000 0.714 432 K HN 0.442 nan 8.250 nan 0.000 0.448 433 A N 0.548 123.333 122.820 -0.059 0.000 1.902 433 A HA -0.169 4.152 4.320 0.001 0.000 0.217 433 A C 1.757 179.320 177.584 -0.036 0.000 1.181 433 A CA 2.111 54.125 52.037 -0.038 0.000 0.623 433 A CB -0.735 18.242 19.000 -0.038 0.000 0.818 433 A HN 0.477 nan 8.150 nan 0.000 0.443 434 D N -0.521 119.839 120.400 -0.067 0.000 2.144 434 D HA -0.106 4.534 4.640 0.001 0.000 0.200 434 D C 2.221 178.480 176.300 -0.069 0.000 0.978 434 D CA 1.272 55.233 54.000 -0.065 0.000 0.833 434 D CB -0.312 40.431 40.800 -0.095 0.000 0.961 434 D HN 0.599 nan 8.370 nan 0.000 0.470 435 Q N 0.289 119.983 119.800 -0.176 0.000 2.061 435 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 435 Q C 1.398 177.492 176.000 0.157 0.000 0.984 435 Q CA 1.239 56.900 55.803 -0.237 0.000 0.846 435 Q CB -0.036 28.487 28.738 -0.358 0.000 0.902 435 Q HN 0.338 nan 8.270 nan 0.000 0.421 436 D N 0.495 120.957 120.400 0.104 0.000 2.178 436 D HA -0.127 4.513 4.640 0.001 0.000 0.202 436 D C 1.814 178.236 176.300 0.203 0.000 0.974 436 D CA 0.559 54.668 54.000 0.182 0.000 0.841 436 D CB -0.073 40.785 40.800 0.097 0.000 0.953 436 D HN 0.138 nan 8.370 nan 0.000 0.478 437 L N 0.809 122.107 121.223 0.126 0.000 2.056 437 L HA -0.071 4.269 4.340 0.001 0.000 0.207 437 L C 2.183 179.141 176.870 0.147 0.000 1.078 437 L CA 1.082 55.982 54.840 0.101 0.000 0.749 437 L CB -0.632 41.452 42.059 0.042 0.000 0.901 437 L HN 0.044 nan 8.230 nan 0.000 0.433 438 L N -1.337 120.010 121.223 0.207 0.000 2.056 438 L HA -0.240 4.100 4.340 0.001 0.000 0.207 438 L C 2.556 179.613 176.870 0.312 0.000 1.078 438 L CA 1.121 56.114 54.840 0.254 0.000 0.749 438 L CB -0.694 41.570 42.059 0.340 0.000 0.901 438 L HN 0.185 nan 8.230 nan 0.000 0.433 439 F N 1.365 121.476 119.950 0.268 0.000 2.075 439 F HA -0.206 4.321 4.527 0.000 0.000 0.297 439 F C 2.424 178.362 175.800 0.231 0.000 1.113 439 F CA 1.712 59.866 58.000 0.258 0.000 1.218 439 F CB -0.208 38.955 39.000 0.271 0.000 0.984 439 F HN 0.019 nan 8.300 nan 0.000 0.472 440 E N -0.453 119.841 120.200 0.155 0.000 2.160 440 E HA -0.182 4.168 4.350 0.001 0.000 0.195 440 E C 2.243 178.836 176.600 -0.011 0.000 0.991 440 E CA 1.500 57.905 56.400 0.009 0.000 0.810 440 E CB -0.246 29.506 29.700 0.088 0.000 0.742 440 E HN 0.330 nan 8.360 nan 0.000 0.466 441 S N -0.140 115.579 115.700 0.032 0.000 2.446 441 S HA 0.042 4.512 4.470 0.001 0.000 0.225 441 S C 1.718 176.326 174.600 0.013 0.000 1.016 441 S CA 0.703 58.912 58.200 0.016 0.000 0.943 441 S CB 0.391 63.611 63.200 0.033 0.000 0.786 441 S HN 0.322 nan 8.310 nan 0.000 0.508 442 A N -0.068 122.765 122.820 0.022 0.000 2.390 442 A HA 0.377 4.698 4.320 0.001 0.000 0.232 442 A C 1.363 178.920 177.584 -0.045 0.000 1.233 442 A CA -0.394 51.651 52.037 0.012 0.000 0.907 442 A CB -0.510 18.528 19.000 0.063 0.000 0.967 442 A HN 0.411 nan 8.150 nan 0.000 0.512 443 F N 0.794 120.604 119.950 -0.234 0.000 2.063 443 F HA -0.262 4.265 4.527 0.000 0.000 0.298 443 F C 1.792 177.563 175.800 -0.049 0.000 1.109 443 F CA 2.191 60.019 58.000 -0.288 0.000 1.212 443 F CB -0.181 38.525 39.000 -0.490 0.000 0.973 443 F HN 0.223 nan 8.300 nan 0.000 0.480 444 L N 0.183 121.333 121.223 -0.121 0.000 2.042 444 L HA -0.244 4.096 4.340 0.001 0.000 0.210 444 L C 2.334 179.194 176.870 -0.016 0.000 1.076 444 L CA 2.204 57.002 54.840 -0.070 0.000 0.749 444 L CB -0.626 41.488 42.059 0.093 0.000 0.893 444 L HN 0.328 nan 8.230 nan 0.000 0.432 445 E N -0.278 119.905 120.200 -0.028 0.000 2.072 445 E HA -0.236 4.114 4.350 0.001 0.000 0.191 445 E C 2.284 178.852 176.600 -0.054 0.000 0.985 445 E CA 1.016 57.408 56.400 -0.012 0.000 0.801 445 E CB -0.099 29.588 29.700 -0.021 0.000 0.750 445 E HN 0.495 nan 8.360 nan 0.000 0.452 446 L N 0.171 121.313 121.223 -0.136 0.000 2.056 446 L HA -0.155 4.185 4.340 0.001 0.000 0.207 446 L C 2.432 179.190 176.870 -0.186 0.000 1.078 446 L CA 0.923 55.646 54.840 -0.194 0.000 0.749 446 L CB -0.358 41.564 42.059 -0.228 0.000 0.901 446 L HN 0.137 nan 8.230 nan 0.000 0.433 447 F N 0.164 119.860 119.950 -0.422 0.000 2.134 447 F HA -0.200 4.327 4.527 0.001 0.000 0.299 447 F C 2.188 177.927 175.800 -0.101 0.000 1.097 447 F CA 1.587 59.399 58.000 -0.313 0.000 1.264 447 F CB -0.240 38.468 39.000 -0.487 0.000 1.001 447 F HN -0.254 nan 8.300 nan 0.000 0.479 448 V N 0.373 120.384 119.914 0.162 0.000 2.323 448 V HA -0.244 3.877 4.120 0.001 0.000 0.244 448 V C 2.333 178.432 176.094 0.009 0.000 1.041 448 V CA 1.653 64.004 62.300 0.085 0.000 1.025 448 V CB -0.828 31.090 31.823 0.158 0.000 0.656 448 V HN 0.441 nan 8.190 nan 0.000 0.451 449 L N 0.422 121.679 121.223 0.055 0.000 2.012 449 L HA -0.180 4.160 4.340 0.001 0.000 0.210 449 L C 2.570 179.570 176.870 0.217 0.000 1.073 449 L CA 1.998 56.959 54.840 0.201 0.000 0.748 449 L CB -0.652 41.483 42.059 0.128 0.000 0.891 449 L HN 0.179 nan 8.230 nan 0.000 0.431 450 R N -1.098 119.447 120.500 0.076 0.000 2.120 450 R HA -0.141 4.199 4.340 0.001 0.000 0.234 450 R C 2.147 178.389 176.300 -0.098 0.000 1.123 450 R CA 1.493 57.635 56.100 0.070 0.000 0.975 450 R CB -0.584 29.665 30.300 -0.085 0.000 0.866 450 R HN 0.368 nan 8.270 nan 0.000 0.446 451 L N 0.458 121.527 121.223 -0.256 0.000 2.056 451 L HA -0.003 4.337 4.340 0.001 0.000 0.207 451 L C 2.179 178.879 176.870 -0.284 0.000 1.078 451 L CA 1.878 56.471 54.840 -0.412 0.000 0.749 451 L CB -0.570 41.124 42.059 -0.608 0.000 0.901 451 L HN 0.098 nan 8.230 nan 0.000 0.433 452 A N -1.379 121.369 122.820 -0.119 0.000 1.933 452 A HA -0.269 4.051 4.320 0.001 0.000 0.218 452 A C 2.275 179.802 177.584 -0.095 0.000 1.175 452 A CA 1.808 53.817 52.037 -0.048 0.000 0.628 452 A CB -1.136 17.993 19.000 0.215 0.000 0.814 452 A HN 0.638 nan 8.150 nan 0.000 0.444 453 Y N 1.042 121.196 120.300 -0.243 0.000 2.263 453 Y HA -0.132 4.418 4.550 0.001 0.000 0.292 453 Y C 2.455 178.129 175.900 -0.377 0.000 1.130 453 Y CA 1.866 59.714 58.100 -0.420 0.000 1.179 453 Y CB -0.123 37.793 38.460 -0.907 0.000 0.998 453 Y HN 0.459 nan 8.280 nan 0.000 0.532 454 R N -0.663 119.637 120.500 -0.335 0.000 2.254 454 R HA 0.208 4.549 4.340 0.001 0.000 0.195 454 R C 0.788 176.896 176.300 -0.321 0.000 0.957 454 R CA 0.436 56.322 56.100 -0.358 0.000 1.024 454 R CB -0.315 29.839 30.300 -0.242 0.000 0.952 454 R HN 0.052 nan 8.270 nan 0.000 0.484 455 S N 1.099 116.611 115.700 -0.313 0.000 2.641 455 S HA 0.084 4.554 4.470 0.001 0.000 0.261 455 S C -0.129 174.329 174.600 -0.236 0.000 1.257 455 S CA -0.575 57.455 58.200 -0.285 0.000 0.983 455 S CB 0.653 63.662 63.200 -0.318 0.000 0.990 455 S HN 0.317 nan 8.310 nan 0.000 0.572 456 N N 1.566 120.153 118.700 -0.189 0.000 2.776 456 N HA 0.257 4.998 4.740 0.001 0.000 0.245 456 N C -2.052 173.383 175.510 -0.124 0.000 1.121 456 N CA -2.093 50.871 53.050 -0.144 0.000 0.852 456 N CB 1.229 39.654 38.487 -0.104 0.000 1.142 456 N HN 0.184 nan 8.380 nan 0.000 0.514 457 P HA -0.145 nan 4.420 nan 0.000 0.215 457 P C 1.452 178.702 177.300 -0.083 0.000 1.153 457 P CA 0.848 63.877 63.100 -0.118 0.000 0.853 457 P CB 0.607 32.237 31.700 -0.117 0.000 0.788 458 V N 0.885 120.759 119.914 -0.068 0.000 2.332 458 V HA -0.198 3.923 4.120 0.001 0.000 0.248 458 V C 2.219 178.305 176.094 -0.013 0.000 1.055 458 V CA 1.987 64.263 62.300 -0.040 0.000 1.038 458 V CB -1.289 30.511 31.823 -0.038 0.000 0.651 458 V HN 0.187 nan 8.190 nan 0.000 0.450 459 E N -0.503 119.694 120.200 -0.005 0.000 2.479 459 E HA 0.255 4.605 4.350 0.001 0.000 0.193 459 E C 1.461 178.114 176.600 0.089 0.000 1.049 459 E CA 0.445 56.879 56.400 0.057 0.000 0.870 459 E CB 0.227 29.961 29.700 0.057 0.000 0.944 459 E HN 0.630 nan 8.360 nan 0.000 0.492 460 G N 2.471 111.251 108.800 -0.034 0.000 2.283 460 G HA2 -0.337 3.623 3.960 0.001 0.000 0.280 460 G HA3 -0.337 3.623 3.960 0.001 0.000 0.280 460 G C -0.138 174.649 174.900 -0.188 0.000 1.029 460 G CA 0.436 45.419 45.100 -0.194 0.000 0.840 460 G HN 0.148 nan 8.290 nan 0.000 0.505 461 K N 0.049 120.429 120.400 -0.033 0.000 2.265 461 K HA 0.505 4.825 4.320 0.001 0.000 0.267 461 K C 0.058 176.598 176.600 -0.099 0.000 0.994 461 K CA -0.945 55.372 56.287 0.051 0.000 0.860 461 K CB 1.403 33.940 32.500 0.063 0.000 1.099 461 K HN 0.003 nan 8.250 nan 0.000 0.448 462 L N 5.248 126.408 121.223 -0.104 0.000 2.275 462 L HA 0.446 4.787 4.340 0.001 0.000 0.288 462 L C 0.032 176.689 176.870 -0.355 0.000 1.046 462 L CA -0.279 54.369 54.840 -0.321 0.000 0.805 462 L CB 0.599 42.444 42.059 -0.357 0.000 1.193 462 L HN 0.577 nan 8.230 nan 0.000 0.426 463 I N 3.974 124.242 120.570 -0.503 0.000 2.355 463 I HA 0.320 4.491 4.170 0.001 0.000 0.288 463 I C -0.241 175.554 176.117 -0.536 0.000 0.999 463 I CA -0.426 60.653 61.300 -0.370 0.000 1.163 463 I CB 1.152 38.990 38.000 -0.269 0.000 1.316 463 I HN 0.284 nan 8.210 nan 0.000 0.454 464 F N 3.624 123.509 119.950 -0.107 0.000 2.380 464 F HA 0.225 4.752 4.527 0.000 0.000 0.321 464 F C 1.631 177.378 175.800 -0.088 0.000 1.103 464 F CA -0.434 57.502 58.000 -0.108 0.000 1.067 464 F CB 0.591 39.598 39.000 0.011 0.000 1.265 464 F HN 0.491 nan 8.300 nan 0.000 0.517 465 C N 0.691 120.041 119.300 0.084 0.000 2.396 465 C HA -0.254 4.206 4.460 0.001 0.000 0.277 465 C C 2.223 177.266 174.990 0.090 0.000 1.231 465 C CA 1.823 60.873 59.018 0.053 0.000 1.775 465 C CB -1.811 25.990 27.740 0.102 0.000 2.036 465 C HN 0.916 nan 8.230 nan 0.000 0.484 466 N N -0.147 118.642 118.700 0.149 0.000 2.461 466 N HA 0.218 4.958 4.740 0.001 0.000 0.188 466 N C 1.181 176.744 175.510 0.087 0.000 1.134 466 N CA 0.847 53.968 53.050 0.117 0.000 0.878 466 N CB 0.072 38.636 38.487 0.130 0.000 0.972 466 N HN 0.536 nan 8.380 nan 0.000 0.456 467 G N 0.116 108.961 108.800 0.076 0.000 2.175 467 G HA2 -0.267 3.693 3.960 0.001 0.000 0.244 467 G HA3 -0.267 3.693 3.960 0.001 0.000 0.244 467 G C 0.002 174.920 174.900 0.030 0.000 0.982 467 G CA 0.076 45.196 45.100 0.033 0.000 0.641 467 G HN 0.216 nan 8.290 nan 0.000 0.527 468 V N 1.113 121.091 119.914 0.107 0.000 2.637 468 V HA 0.447 4.568 4.120 0.001 0.000 0.296 468 V C 0.791 176.972 176.094 0.145 0.000 1.046 468 V CA -0.092 62.278 62.300 0.117 0.000 1.066 468 V CB 1.682 33.590 31.823 0.142 0.000 0.968 468 V HN 0.327 nan 8.190 nan 0.000 0.483 469 V N 6.415 126.335 119.914 0.010 0.000 2.409 469 V HA 0.521 4.642 4.120 0.001 0.000 0.291 469 V C -0.446 175.833 176.094 0.308 0.000 1.020 469 V CA -0.620 61.660 62.300 -0.033 0.000 0.848 469 V CB 1.511 32.934 31.823 -0.665 0.000 0.990 469 V HN 0.487 nan 8.190 nan 0.000 0.430 470 L N 3.257 124.727 121.223 0.411 0.000 2.388 470 L HA 0.559 4.899 4.340 0.001 0.000 0.264 470 L C -0.405 176.683 176.870 0.364 0.000 0.998 470 L CA -0.744 54.339 54.840 0.406 0.000 0.817 470 L CB 1.663 43.918 42.059 0.327 0.000 1.338 470 L HN 0.761 nan 8.230 nan 0.000 0.414 471 H N 1.963 121.049 119.070 0.027 0.000 2.562 471 H HA 0.216 4.772 4.556 0.001 0.000 0.352 471 H C 1.255 176.582 175.328 -0.002 0.000 1.125 471 H CA 0.195 56.255 56.048 0.020 0.000 1.379 471 H CB 1.234 30.828 29.762 -0.280 0.000 1.464 471 H HN 0.536 nan 8.280 nan 0.000 0.563 472 R N 3.451 123.605 120.500 -0.576 0.000 2.133 472 R HA -0.164 4.176 4.340 0.001 0.000 0.247 472 R C 1.346 177.558 176.300 -0.146 0.000 1.151 472 R CA 2.069 57.959 56.100 -0.351 0.000 0.971 472 R CB -0.402 29.655 30.300 -0.406 0.000 0.866 472 R HN 0.771 nan 8.270 nan 0.000 0.447 473 L N 0.396 121.618 121.223 -0.002 0.000 2.265 473 L HA -0.180 4.160 4.340 0.001 0.000 0.215 473 L C 2.482 179.373 176.870 0.035 0.000 1.117 473 L CA 1.316 56.215 54.840 0.099 0.000 0.782 473 L CB -0.233 41.967 42.059 0.235 0.000 0.914 473 L HN 0.357 nan 8.230 nan 0.000 0.441 474 Q N -1.465 118.371 119.800 0.060 0.000 2.165 474 Q HA -0.100 4.240 4.340 0.001 0.000 0.197 474 Q C 2.463 178.546 176.000 0.137 0.000 0.952 474 Q CA 1.306 57.161 55.803 0.088 0.000 0.848 474 Q CB -0.097 28.720 28.738 0.130 0.000 0.931 474 Q HN 0.525 nan 8.270 nan 0.000 0.470 475 C N 0.208 119.589 119.300 0.135 0.000 2.435 475 C HA -0.060 4.400 4.460 0.001 0.000 0.279 475 C C 2.659 177.763 174.990 0.191 0.000 1.321 475 C CA 0.309 59.467 59.018 0.233 0.000 1.752 475 C CB -0.810 26.929 27.740 -0.000 0.000 1.959 475 C HN 0.409 nan 8.230 nan 0.000 0.500 476 V N 1.480 121.422 119.914 0.046 0.000 2.568 476 V HA -0.209 3.911 4.120 0.001 0.000 0.253 476 V C 2.634 178.723 176.094 -0.009 0.000 1.072 476 V CA 2.318 64.628 62.300 0.017 0.000 1.084 476 V CB -0.580 31.229 31.823 -0.023 0.000 0.676 476 V HN 0.528 nan 8.190 nan 0.000 0.469 477 R N 0.107 120.575 120.500 -0.053 0.000 2.189 477 R HA 0.074 4.415 4.340 0.001 0.000 0.218 477 R C 1.917 178.194 176.300 -0.039 0.000 1.074 477 R CA 1.691 57.713 56.100 -0.130 0.000 0.991 477 R CB -0.560 29.464 30.300 -0.460 0.000 0.883 477 R HN 0.557 nan 8.270 nan 0.000 0.457 478 G N -1.876 106.942 108.800 0.030 0.000 2.828 478 G HA2 -0.016 3.944 3.960 0.001 0.000 0.201 478 G HA3 -0.016 3.944 3.960 0.001 0.000 0.201 478 G C 0.912 175.497 174.900 -0.525 0.000 1.102 478 G CA -0.203 44.844 45.100 -0.090 0.000 0.815 478 G HN 0.232 nan 8.290 nan 0.000 0.590 479 F N 1.539 121.222 119.950 -0.445 0.000 2.325 479 F HA 0.316 4.843 4.527 0.001 0.000 0.299 479 F C 1.951 177.606 175.800 -0.242 0.000 1.090 479 F CA 1.038 58.706 58.000 -0.554 0.000 1.392 479 F CB -0.051 38.873 39.000 -0.127 0.000 1.053 479 F HN 0.423 nan 8.300 nan 0.000 0.521 480 G N 0.541 109.355 108.800 0.023 0.000 2.698 480 G HA2 -0.270 3.690 3.960 0.001 0.000 0.225 480 G HA3 -0.270 3.690 3.960 0.001 0.000 0.225 480 G C 0.655 175.605 174.900 0.083 0.000 1.345 480 G CA -0.099 45.009 45.100 0.013 0.000 0.871 480 G HN 0.431 nan 8.290 nan 0.000 0.540 481 E N -0.871 119.362 120.200 0.055 0.000 2.510 481 E HA -0.103 4.248 4.350 0.001 0.000 0.202 481 E C 1.718 178.411 176.600 0.156 0.000 1.072 481 E CA 1.267 57.707 56.400 0.067 0.000 0.883 481 E CB -0.040 29.679 29.700 0.032 0.000 0.818 481 E HN 0.624 nan 8.360 nan 0.000 0.548 482 W N 1.675 122.982 121.300 0.011 0.000 2.374 482 W HA -0.137 4.524 4.660 0.001 0.000 0.288 482 W C 1.702 178.252 176.519 0.051 0.000 1.218 482 W CA 0.902 58.278 57.345 0.052 0.000 1.245 482 W CB -0.373 29.149 29.460 0.104 0.000 1.126 482 W HN 0.191 nan 8.180 nan 0.000 0.545 483 I N 1.403 121.963 120.570 -0.017 0.000 2.264 483 I HA -0.318 3.853 4.170 0.001 0.000 0.248 483 I C 1.982 177.977 176.117 -0.203 0.000 1.111 483 I CA 2.211 63.350 61.300 -0.269 0.000 1.382 483 I CB -0.660 37.204 38.000 -0.227 0.000 1.060 483 I HN -0.119 nan 8.210 nan 0.000 0.418 484 D N -0.206 120.145 120.400 -0.083 0.000 2.144 484 D HA -0.137 4.503 4.640 0.001 0.000 0.199 484 D C 2.320 178.598 176.300 -0.037 0.000 0.984 484 D CA 1.596 55.561 54.000 -0.058 0.000 0.834 484 D CB -0.219 40.572 40.800 -0.016 0.000 0.955 484 D HN 0.336 nan 8.370 nan 0.000 0.465 485 S N 0.468 116.170 115.700 0.004 0.000 2.402 485 S HA -0.040 4.430 4.470 0.001 0.000 0.229 485 S C 2.210 176.810 174.600 0.001 0.000 1.021 485 S CA 0.334 58.566 58.200 0.054 0.000 0.974 485 S CB -0.001 63.306 63.200 0.178 0.000 0.800 485 S HN 0.274 nan 8.310 nan 0.000 0.484 486 I N 1.036 121.505 120.570 -0.168 0.000 2.252 486 I HA -0.120 4.051 4.170 0.001 0.000 0.245 486 I C 2.155 178.223 176.117 -0.081 0.000 1.102 486 I CA 0.836 62.017 61.300 -0.199 0.000 1.385 486 I CB -0.429 37.277 38.000 -0.489 0.000 1.064 486 I HN 0.141 nan 8.210 nan 0.000 0.414 487 V N 0.927 120.761 119.914 -0.132 0.000 2.332 487 V HA -0.318 3.802 4.120 0.001 0.000 0.248 487 V C 2.499 178.562 176.094 -0.051 0.000 1.055 487 V CA 2.208 64.440 62.300 -0.113 0.000 1.038 487 V CB -0.690 31.056 31.823 -0.130 0.000 0.651 487 V HN 0.518 nan 8.190 nan 0.000 0.450 488 E N -0.293 119.902 120.200 -0.009 0.000 2.051 488 E HA -0.284 4.066 4.350 0.001 0.000 0.192 488 E C 2.127 178.760 176.600 0.055 0.000 0.991 488 E CA 1.761 58.174 56.400 0.021 0.000 0.799 488 E CB -0.235 29.494 29.700 0.048 0.000 0.748 488 E HN 0.566 nan 8.360 nan 0.000 0.449 489 F N 0.932 120.854 119.950 -0.047 0.000 2.146 489 F HA -0.141 4.386 4.527 0.001 0.000 0.298 489 F C 2.566 178.341 175.800 -0.041 0.000 1.096 489 F CA 1.665 59.648 58.000 -0.029 0.000 1.275 489 F CB -0.606 38.384 39.000 -0.017 0.000 1.008 489 F HN 0.008 nan 8.300 nan 0.000 0.480 490 S N -1.004 114.662 115.700 -0.058 0.000 2.356 490 S HA -0.235 4.235 4.470 0.001 0.000 0.223 490 S C 2.409 176.890 174.600 -0.198 0.000 1.032 490 S CA 1.684 59.786 58.200 -0.163 0.000 1.005 490 S CB -0.942 62.185 63.200 -0.121 0.000 0.867 490 S HN 0.536 nan 8.310 nan 0.000 0.449 491 S N 1.417 117.032 115.700 -0.141 0.000 2.368 491 S HA -0.106 4.364 4.470 0.001 0.000 0.225 491 S C 1.847 176.367 174.600 -0.134 0.000 1.030 491 S CA 1.524 59.653 58.200 -0.120 0.000 0.999 491 S CB -0.710 62.442 63.200 -0.080 0.000 0.844 491 S HN 0.654 nan 8.310 nan 0.000 0.459 492 N N 1.321 119.927 118.700 -0.158 0.000 2.142 492 N HA -0.052 4.688 4.740 0.001 0.000 0.186 492 N C 1.687 177.066 175.510 -0.218 0.000 1.023 492 N CA 1.060 54.015 53.050 -0.159 0.000 0.852 492 N CB -0.795 37.609 38.487 -0.138 0.000 0.998 492 N HN 0.347 nan 8.380 nan 0.000 0.424 493 L N 1.858 122.859 121.223 -0.369 0.000 1.994 493 L HA -0.156 4.185 4.340 0.001 0.000 0.208 493 L C 2.087 178.871 176.870 -0.143 0.000 1.071 493 L CA 1.751 56.392 54.840 -0.332 0.000 0.745 493 L CB -0.710 41.062 42.059 -0.478 0.000 0.892 493 L HN 0.145 nan 8.230 nan 0.000 0.431 494 Q N -0.513 119.200 119.800 -0.145 0.000 2.291 494 Q HA -0.099 4.241 4.340 0.001 0.000 0.205 494 Q C 0.530 176.489 176.000 -0.069 0.000 0.970 494 Q CA 0.272 56.010 55.803 -0.108 0.000 0.876 494 Q CB -0.153 28.490 28.738 -0.160 0.000 0.935 494 Q HN 0.553 nan 8.270 nan 0.000 0.455 498 I N 1.485 122.184 120.570 0.215 0.000 2.396 498 I HA 0.064 4.234 4.170 0.001 0.000 0.289 498 I C 0.518 176.792 176.117 0.261 0.000 1.056 498 I CA -0.443 61.023 61.300 0.277 0.000 1.365 498 I CB 0.415 38.564 38.000 0.248 0.000 1.407 498 I HN 0.172 nan 8.210 nan 0.000 0.509 499 D N 5.298 125.833 120.400 0.224 0.000 2.344 499 D HA 0.034 4.675 4.640 0.001 0.000 0.244 499 D C 1.117 177.515 176.300 0.164 0.000 1.134 499 D CA -0.448 53.664 54.000 0.187 0.000 0.930 499 D CB 1.237 42.147 40.800 0.184 0.000 1.175 499 D HN 0.582 nan 8.370 nan 0.000 0.437 500 I N 0.327 120.987 120.570 0.150 0.000 2.399 500 I HA -0.319 3.851 4.170 0.001 0.000 0.254 500 I C 1.506 177.608 176.117 -0.025 0.000 1.146 500 I CA 1.208 62.562 61.300 0.090 0.000 1.412 500 I CB 0.029 38.103 38.000 0.123 0.000 1.076 500 I HN 0.373 nan 8.210 nan 0.000 0.432 501 S N 0.671 116.330 115.700 -0.068 0.000 2.357 501 S HA -0.051 4.419 4.470 0.001 0.000 0.221 501 S C 2.134 176.538 174.600 -0.326 0.000 1.031 501 S CA 1.106 59.164 58.200 -0.237 0.000 0.982 501 S CB -0.281 62.652 63.200 -0.445 0.000 0.853 501 S HN 0.662 nan 8.310 nan 0.000 0.458 502 A N 0.920 123.565 122.820 -0.290 0.000 1.877 502 A HA -0.053 4.267 4.320 0.001 0.000 0.216 502 A C 1.909 179.408 177.584 -0.141 0.000 1.186 502 A CA 1.351 53.297 52.037 -0.152 0.000 0.620 502 A CB -0.912 18.137 19.000 0.082 0.000 0.822 502 A HN 0.507 nan 8.150 nan 0.000 0.443 503 F N 1.310 121.086 119.950 -0.291 0.000 2.134 503 F HA -0.172 4.356 4.527 0.001 0.000 0.299 503 F C 2.474 178.034 175.800 -0.401 0.000 1.097 503 F CA 1.926 59.640 58.000 -0.477 0.000 1.264 503 F CB -0.152 38.261 39.000 -0.979 0.000 1.001 503 F HN 0.194 nan 8.300 nan 0.000 0.479 504 S N -0.763 114.724 115.700 -0.356 0.000 2.442 504 S HA -0.201 4.269 4.470 0.001 0.000 0.236 504 S C 2.064 176.560 174.600 -0.173 0.000 1.007 504 S CA 1.151 59.205 58.200 -0.244 0.000 0.965 504 S CB -0.809 62.351 63.200 -0.067 0.000 0.773 504 S HN 0.539 nan 8.310 nan 0.000 0.504 505 C N 0.912 120.088 119.300 -0.207 0.000 2.522 505 C HA 0.163 4.624 4.460 0.001 0.000 0.280 505 C C 2.432 177.322 174.990 -0.167 0.000 1.303 505 C CA -0.162 58.773 59.018 -0.139 0.000 1.709 505 C CB -1.047 26.619 27.740 -0.124 0.000 2.071 505 C HN 0.483 nan 8.230 nan 0.000 0.492 506 I N 2.032 122.440 120.570 -0.270 0.000 2.264 506 I HA -0.181 3.989 4.170 0.001 0.000 0.248 506 I C 2.750 178.677 176.117 -0.317 0.000 1.111 506 I CA 1.984 63.119 61.300 -0.275 0.000 1.382 506 I CB -1.653 36.159 38.000 -0.313 0.000 1.060 506 I HN 0.277 nan 8.210 nan 0.000 0.418 507 A N 0.828 123.324 122.820 -0.540 0.000 1.902 507 A HA -0.125 4.195 4.320 0.001 0.000 0.217 507 A C 2.554 180.159 177.584 0.034 0.000 1.181 507 A CA 1.978 53.755 52.037 -0.434 0.000 0.623 507 A CB -0.761 17.831 19.000 -0.680 0.000 0.818 507 A HN 0.414 nan 8.150 nan 0.000 0.443 508 A N -0.466 122.456 122.820 0.170 0.000 1.969 508 A HA 0.034 4.354 4.320 0.001 0.000 0.218 508 A C 2.070 179.715 177.584 0.100 0.000 1.169 508 A CA 1.356 53.527 52.037 0.224 0.000 0.635 508 A CB -0.513 18.532 19.000 0.076 0.000 0.810 508 A HN 0.478 nan 8.150 nan 0.000 0.445 509 L N -0.816 120.422 121.223 0.026 0.000 2.291 509 L HA 0.051 4.392 4.340 0.001 0.000 0.214 509 L C 1.862 178.748 176.870 0.028 0.000 1.120 509 L CA 0.155 55.003 54.840 0.014 0.000 0.799 509 L CB -0.682 41.364 42.059 -0.022 0.000 0.925 509 L HN 0.427 nan 8.230 nan 0.000 0.446 513 T N 1.120 115.726 114.554 0.087 0.000 2.841 513 T HA 0.582 4.932 4.350 0.001 0.000 0.296 513 T C -0.829 173.906 174.700 0.059 0.000 1.166 513 T CA -0.324 61.812 62.100 0.060 0.000 1.007 513 T CB 2.106 71.004 68.868 0.050 0.000 1.253 513 T HN 0.833 nan 8.240 nan 0.000 0.511 514 E N 2.660 122.887 120.200 0.046 0.000 2.376 514 E HA 0.450 4.800 4.350 0.001 0.000 0.266 514 E C -0.442 176.189 176.600 0.052 0.000 1.009 514 E CA -0.524 55.903 56.400 0.045 0.000 0.902 514 E CB 0.545 30.268 29.700 0.039 0.000 0.972 514 E HN 0.257 nan 8.360 nan 0.000 0.439 515 R N 2.121 122.655 120.500 0.057 0.000 2.725 515 R HA 0.233 4.573 4.340 0.001 0.000 0.277 515 R C -1.095 175.256 176.300 0.086 0.000 0.987 515 R CA -1.259 54.881 56.100 0.067 0.000 0.901 515 R CB 1.244 31.578 30.300 0.057 0.000 1.207 515 R HN 0.718 nan 8.270 nan 0.000 0.463 516 H N -0.039 119.032 119.070 0.003 0.000 2.955 516 H HA 0.318 4.874 4.556 -0.000 0.000 0.290 516 H C 1.051 176.378 175.328 -0.001 0.000 1.047 516 H CA 1.740 57.788 56.048 -0.000 0.000 1.484 516 H CB 0.146 29.906 29.762 -0.004 0.000 1.501 516 H HN 0.904 nan 8.280 nan 0.000 0.521 517 G N 4.536 113.116 108.800 -0.367 0.000 2.318 517 G HA2 -0.188 3.772 3.960 0.001 0.000 0.172 517 G HA3 -0.188 3.772 3.960 0.001 0.000 0.172 517 G C -0.400 174.415 174.900 -0.142 0.000 1.002 517 G CA -0.234 44.683 45.100 -0.305 0.000 0.697 517 G HN 0.579 nan 8.290 nan 0.000 0.483 518 L N 1.385 122.557 121.223 -0.085 0.000 2.543 518 L HA 0.172 4.513 4.340 0.001 0.000 0.285 518 L C 1.746 178.583 176.870 -0.056 0.000 1.236 518 L CA 1.161 55.971 54.840 -0.049 0.000 0.871 518 L CB 0.890 42.936 42.059 -0.021 0.000 1.121 518 L HN 0.349 nan 8.230 nan 0.000 0.501 519 K N 2.045 122.414 120.400 -0.051 0.000 2.076 519 K HA 0.002 4.322 4.320 0.001 0.000 0.204 519 K C 0.068 176.645 176.600 -0.039 0.000 1.051 519 K CA 1.046 57.304 56.287 -0.048 0.000 0.949 519 K CB 0.366 32.836 32.500 -0.049 0.000 0.726 519 K HN 0.570 nan 8.250 nan 0.000 0.443 520 E N 0.403 120.581 120.200 -0.038 0.000 3.406 520 E HA 0.119 4.469 4.350 0.001 0.000 0.210 520 E C -2.318 174.269 176.600 -0.022 0.000 1.167 520 E CA -1.630 54.752 56.400 -0.030 0.000 1.132 520 E CB 1.561 31.239 29.700 -0.035 0.000 1.309 520 E HN 0.108 nan 8.360 nan 0.000 0.424 521 P HA -0.246 nan 4.420 nan 0.000 0.218 521 P C 0.789 178.089 177.300 0.001 0.000 1.147 521 P CA 1.300 64.399 63.100 -0.002 0.000 0.827 521 P CB 0.305 32.008 31.700 0.004 0.000 0.778 522 K N -0.991 119.407 120.400 -0.004 0.000 2.057 522 K HA -0.037 4.283 4.320 0.001 0.000 0.206 522 K C 2.115 178.713 176.600 -0.004 0.000 1.050 522 K CA 1.058 57.344 56.287 -0.002 0.000 0.935 522 K CB -0.544 31.954 32.500 -0.004 0.000 0.715 522 K HN -0.016 nan 8.250 nan 0.000 0.439 523 R N 0.609 121.101 120.500 -0.012 0.000 2.091 523 R HA -0.076 4.264 4.340 0.001 0.000 0.238 523 R C 2.242 178.537 176.300 -0.008 0.000 1.136 523 R CA 1.142 57.232 56.100 -0.017 0.000 0.959 523 R CB -1.118 29.161 30.300 -0.034 0.000 0.856 523 R HN 0.092 nan 8.270 nan 0.000 0.437 524 V N 1.115 121.027 119.914 -0.003 0.000 2.261 524 V HA -0.230 3.890 4.120 0.001 0.000 0.246 524 V C 2.464 178.571 176.094 0.022 0.000 1.047 524 V CA 2.054 64.364 62.300 0.016 0.000 1.015 524 V CB -0.531 31.307 31.823 0.024 0.000 0.642 524 V HN 0.407 nan 8.190 nan 0.000 0.446 525 E N -0.158 120.052 120.200 0.016 0.000 2.153 525 E HA -0.287 4.063 4.350 0.001 0.000 0.194 525 E C 2.096 178.703 176.600 0.012 0.000 0.988 525 E CA 1.458 57.867 56.400 0.015 0.000 0.811 525 E CB 0.023 29.731 29.700 0.013 0.000 0.746 525 E HN 0.654 nan 8.360 nan 0.000 0.466 526 E N 0.762 120.967 120.200 0.008 0.000 2.012 526 E HA -0.171 4.179 4.350 0.001 0.000 0.197 526 E C 2.066 178.671 176.600 0.009 0.000 1.007 526 E CA 1.223 57.626 56.400 0.006 0.000 0.816 526 E CB -0.336 29.364 29.700 0.000 0.000 0.762 526 E HN 0.290 nan 8.360 nan 0.000 0.451 527 L N 0.557 121.788 121.223 0.012 0.000 2.042 527 L HA -0.271 4.069 4.340 0.001 0.000 0.210 527 L C 2.647 179.530 176.870 0.021 0.000 1.076 527 L CA 1.756 56.608 54.840 0.019 0.000 0.749 527 L CB -0.353 41.726 42.059 0.032 0.000 0.893 527 L HN 0.368 nan 8.230 nan 0.000 0.432 528 Q N 0.186 120.001 119.800 0.025 0.000 2.002 528 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 528 Q C 1.821 177.829 176.000 0.012 0.000 0.988 528 Q CA 2.520 58.337 55.803 0.023 0.000 0.843 528 Q CB -0.226 28.528 28.738 0.026 0.000 0.908 528 Q HN 0.628 nan 8.270 nan 0.000 0.420 529 N N -0.047 118.659 118.700 0.010 0.000 2.205 529 N HA -0.184 4.556 4.740 0.001 0.000 0.186 529 N C 1.810 177.322 175.510 0.003 0.000 1.015 529 N CA 0.947 54.000 53.050 0.006 0.000 0.862 529 N CB -0.079 38.412 38.487 0.006 0.000 0.986 529 N HN 0.202 nan 8.380 nan 0.000 0.429 530 K N 1.192 121.595 120.400 0.005 0.000 2.057 530 K HA -0.064 4.256 4.320 0.001 0.000 0.207 530 K C 1.845 178.445 176.600 -0.001 0.000 1.049 530 K CA 0.953 57.242 56.287 0.004 0.000 0.931 530 K CB 0.064 32.568 32.500 0.006 0.000 0.714 530 K HN 0.151 nan 8.250 nan 0.000 0.440 531 I N 0.232 120.801 120.570 -0.002 0.000 2.406 531 I HA -0.201 3.969 4.170 0.001 0.000 0.249 531 I C 2.005 178.112 176.117 -0.017 0.000 1.122 531 I CA 0.499 61.793 61.300 -0.011 0.000 1.431 531 I CB 0.025 38.019 38.000 -0.009 0.000 1.087 531 I HN -0.039 nan 8.210 nan 0.000 0.424 532 V N 1.241 121.148 119.914 -0.012 0.000 2.343 532 V HA -0.283 3.838 4.120 0.001 0.000 0.247 532 V C 1.919 178.003 176.094 -0.017 0.000 1.051 532 V CA 2.179 64.471 62.300 -0.014 0.000 1.036 532 V CB -0.954 30.865 31.823 -0.007 0.000 0.654 532 V HN 0.489 nan 8.190 nan 0.000 0.451 533 N N -0.961 117.730 118.700 -0.015 0.000 2.244 533 N HA -0.191 4.549 4.740 0.001 0.000 0.183 533 N C 1.904 177.393 175.510 -0.035 0.000 1.016 533 N CA 1.324 54.362 53.050 -0.020 0.000 0.866 533 N CB -0.249 38.232 38.487 -0.009 0.000 0.980 533 N HN 0.527 nan 8.380 nan 0.000 0.430 534 C N 0.596 119.880 119.300 -0.025 0.000 2.446 534 C HA 0.013 4.474 4.460 0.001 0.000 0.277 534 C C 2.494 177.462 174.990 -0.037 0.000 1.275 534 C CA 0.406 59.408 59.018 -0.027 0.000 1.727 534 C CB -1.021 26.709 27.740 -0.017 0.000 2.010 534 C HN 0.428 nan 8.230 nan 0.000 0.486 535 L N 1.193 122.397 121.223 -0.032 0.000 2.156 535 L HA 0.009 4.349 4.340 0.001 0.000 0.208 535 L C 2.509 179.378 176.870 -0.002 0.000 1.095 535 L CA 1.846 56.678 54.840 -0.013 0.000 0.770 535 L CB -0.860 41.187 42.059 -0.020 0.000 0.914 535 L HN 0.278 nan 8.230 nan 0.000 0.439 536 K N -0.264 120.113 120.400 -0.038 0.000 2.009 536 K HA -0.180 4.140 4.320 0.001 0.000 0.210 536 K C 1.794 178.297 176.600 -0.163 0.000 1.049 536 K CA 1.832 58.083 56.287 -0.061 0.000 0.929 536 K CB -0.334 32.135 32.500 -0.052 0.000 0.714 536 K HN 0.408 nan 8.250 nan 0.000 0.440 537 D N -0.164 120.074 120.400 -0.269 0.000 2.092 537 D HA -0.209 4.431 4.640 0.001 0.000 0.193 537 D C 1.912 177.648 176.300 -0.940 0.000 0.994 537 D CA 1.141 54.726 54.000 -0.692 0.000 0.828 537 D CB -0.567 39.836 40.800 -0.662 0.000 0.963 537 D HN 0.345 nan 8.370 nan 0.000 0.450 538 H N 1.072 119.825 119.070 -0.528 0.000 2.426 538 H HA -0.098 4.459 4.556 0.001 0.000 0.298 538 H C 1.933 177.159 175.328 -0.169 0.000 1.107 538 H CA 1.068 56.949 56.048 -0.279 0.000 1.298 538 H CB 0.112 29.816 29.762 -0.098 0.000 1.377 538 H HN -0.036 nan 8.280 nan 0.000 0.519 539 V N 0.872 120.713 119.914 -0.123 0.000 2.488 539 V HA -0.196 3.924 4.120 0.001 0.000 0.246 539 V C 2.970 178.992 176.094 -0.120 0.000 1.046 539 V CA 1.897 64.154 62.300 -0.072 0.000 1.053 539 V CB -0.677 31.188 31.823 0.071 0.000 0.679 539 V HN 0.678 nan 8.190 nan 0.000 0.458 540 T N -1.664 112.796 114.554 -0.155 0.000 2.701 540 T HA -0.172 4.178 4.350 0.001 0.000 0.263 540 T C 1.894 176.636 174.700 0.071 0.000 1.040 540 T CA 1.390 63.456 62.100 -0.058 0.000 1.147 540 T CB -0.799 68.036 68.868 -0.055 0.000 0.865 540 T HN 0.395 nan 8.240 nan 0.000 0.426 541 F N 2.536 122.445 119.950 -0.069 0.000 2.087 541 F HA -0.102 4.425 4.527 0.001 0.000 0.299 541 F C 1.419 177.153 175.800 -0.110 0.000 1.100 541 F CA 0.821 58.774 58.000 -0.079 0.000 1.226 541 F CB -0.667 38.283 39.000 -0.083 0.000 0.983 541 F HN 0.195 nan 8.300 nan 0.000 0.479 542 N N 1.239 119.946 118.700 0.013 0.000 2.906 542 N HA 0.070 4.810 4.740 0.001 0.000 0.282 542 N C -0.728 174.737 175.510 -0.075 0.000 1.293 542 N CA 0.071 53.071 53.050 -0.082 0.000 1.059 542 N CB -0.310 38.047 38.487 -0.216 0.000 1.388 542 N HN 0.384 nan 8.380 nan 0.000 0.533 550 N N -1.973 116.776 118.700 0.081 0.000 2.909 550 N HA -0.296 4.445 4.740 0.001 0.000 0.242 550 N C 0.759 176.321 175.510 0.088 0.000 0.975 550 N CA 0.945 54.035 53.050 0.067 0.000 0.921 550 N CB -1.314 37.201 38.487 0.047 0.000 1.112 550 N HN 0.327 nan 8.380 nan 0.000 0.581 551 Y N 1.454 121.756 120.300 0.005 0.000 2.200 551 Y HA -0.013 4.538 4.550 0.001 0.000 0.290 551 Y C 2.279 178.184 175.900 0.008 0.000 1.137 551 Y CA 1.395 59.500 58.100 0.007 0.000 1.163 551 Y CB -0.072 38.392 38.460 0.008 0.000 0.988 551 Y HN 0.267 nan 8.280 nan 0.000 0.518 552 L N -0.438 120.857 121.223 0.119 0.000 2.265 552 L HA -0.157 4.183 4.340 0.001 0.000 0.215 552 L C 1.846 178.695 176.870 -0.034 0.000 1.117 552 L CA 1.872 56.734 54.840 0.037 0.000 0.782 552 L CB -0.917 41.180 42.059 0.063 0.000 0.914 552 L HN 0.292 nan 8.230 nan 0.000 0.441 553 S N -0.294 115.389 115.700 -0.028 0.000 2.362 553 S HA -0.050 4.420 4.470 0.001 0.000 0.221 553 S C 1.761 176.319 174.600 -0.069 0.000 1.032 553 S CA 0.494 58.675 58.200 -0.033 0.000 0.973 553 S CB 0.048 63.242 63.200 -0.009 0.000 0.849 553 S HN 0.356 nan 8.310 nan 0.000 0.465 554 K N 1.002 121.335 120.400 -0.111 0.000 2.211 554 K HA 0.079 4.400 4.320 0.001 0.000 0.203 554 K C 1.869 178.353 176.600 -0.193 0.000 1.050 554 K CA 0.457 56.660 56.287 -0.140 0.000 0.945 554 K CB -0.497 31.904 32.500 -0.165 0.000 0.732 554 K HN 0.207 nan 8.250 nan 0.000 0.451 555 L N 0.652 121.714 121.223 -0.269 0.000 2.005 555 L HA -0.121 4.220 4.340 0.001 0.000 0.207 555 L C 1.982 178.782 176.870 -0.117 0.000 1.072 555 L CA 1.367 56.059 54.840 -0.247 0.000 0.744 555 L CB -0.652 41.252 42.059 -0.259 0.000 0.895 555 L HN 0.017 nan 8.230 nan 0.000 0.433 556 L N -0.419 120.755 121.223 -0.082 0.000 2.275 556 L HA -0.007 4.334 4.340 0.001 0.000 0.215 556 L C 2.447 179.303 176.870 -0.022 0.000 1.119 556 L CA 1.590 56.404 54.840 -0.043 0.000 0.790 556 L CB -1.872 40.170 42.059 -0.029 0.000 0.919 556 L HN 0.345 nan 8.230 nan 0.000 0.443 557 G N -1.149 107.635 108.800 -0.028 0.000 2.448 557 G HA2 -0.217 3.743 3.960 0.001 0.000 0.219 557 G HA3 -0.217 3.743 3.960 0.001 0.000 0.219 557 G C 1.763 176.684 174.900 0.036 0.000 1.127 557 G CA 0.228 45.327 45.100 -0.001 0.000 0.766 557 G HN 0.200 nan 8.290 nan 0.000 0.552 558 K N 0.213 120.639 120.400 0.042 0.000 2.211 558 K HA 0.096 4.416 4.320 0.001 0.000 0.203 558 K C 2.466 179.168 176.600 0.169 0.000 1.050 558 K CA 0.342 56.717 56.287 0.146 0.000 0.945 558 K CB -0.396 32.175 32.500 0.118 0.000 0.732 558 K HN 0.366 nan 8.250 nan 0.000 0.451 559 L N 0.567 121.836 121.223 0.077 0.000 1.994 559 L HA -0.167 4.173 4.340 0.001 0.000 0.208 559 L C -0.617 176.272 176.870 0.032 0.000 1.071 559 L CA 1.516 56.384 54.840 0.046 0.000 0.745 559 L CB -1.582 40.486 42.059 0.015 0.000 0.892 559 L HN 0.076 nan 8.230 nan 0.000 0.431 560 P HA -0.150 nan 4.420 nan 0.000 0.217 560 P C 1.270 178.584 177.300 0.024 0.000 1.150 560 P CA 1.214 64.328 63.100 0.023 0.000 0.832 560 P CB 0.051 31.765 31.700 0.024 0.000 0.787 561 E N -0.794 119.442 120.200 0.060 0.000 2.106 561 E HA -0.159 4.192 4.350 0.001 0.000 0.192 561 E C 1.851 178.408 176.600 -0.072 0.000 0.984 561 E CA 0.714 57.156 56.400 0.071 0.000 0.806 561 E CB -0.648 29.183 29.700 0.219 0.000 0.750 561 E HN 0.134 nan 8.360 nan 0.000 0.458 562 L N 1.171 122.317 121.223 -0.128 0.000 2.093 562 L HA -0.125 4.215 4.340 0.001 0.000 0.208 562 L C 2.296 179.067 176.870 -0.165 0.000 1.085 562 L CA 1.577 56.203 54.840 -0.357 0.000 0.755 562 L CB -0.223 41.726 42.059 -0.183 0.000 0.904 562 L HN -0.122 nan 8.230 nan 0.000 0.435 563 R N -0.602 119.856 120.500 -0.070 0.000 2.073 563 R HA -0.115 4.226 4.340 0.001 0.000 0.234 563 R C 2.140 178.425 176.300 -0.025 0.000 1.134 563 R CA 2.363 58.443 56.100 -0.033 0.000 0.952 563 R CB -1.104 29.188 30.300 -0.014 0.000 0.850 563 R HN 0.426 nan 8.270 nan 0.000 0.433 564 T N 1.962 116.503 114.554 -0.021 0.000 2.788 564 T HA -0.082 4.268 4.350 0.001 0.000 0.268 564 T C 1.568 176.274 174.700 0.010 0.000 1.044 564 T CA 1.138 63.236 62.100 -0.004 0.000 1.139 564 T CB -0.275 68.599 68.868 0.010 0.000 0.867 564 T HN 0.143 nan 8.240 nan 0.000 0.454 565 L N 0.863 122.083 121.223 -0.006 0.000 2.083 565 L HA -0.097 4.244 4.340 0.001 0.000 0.209 565 L C 2.087 179.100 176.870 0.238 0.000 1.083 565 L CA 1.725 56.616 54.840 0.086 0.000 0.752 565 L CB -0.982 41.016 42.059 -0.102 0.000 0.899 565 L HN 0.378 nan 8.230 nan 0.000 0.433 566 C N -0.211 119.168 119.300 0.132 0.000 2.468 566 C HA -0.072 4.388 4.460 0.001 0.000 0.277 566 C C 2.829 177.761 174.990 -0.097 0.000 1.400 566 C CA 0.987 60.082 59.018 0.129 0.000 1.770 566 C CB -1.071 26.738 27.740 0.116 0.000 1.905 566 C HN 0.718 nan 8.230 nan 0.000 0.519 567 T N -1.024 113.487 114.554 -0.073 0.000 2.833 567 T HA -0.282 4.069 4.350 0.001 0.000 0.269 567 T C 1.743 176.335 174.700 -0.180 0.000 1.054 567 T CA 1.518 63.558 62.100 -0.100 0.000 1.135 567 T CB -0.462 68.379 68.868 -0.045 0.000 0.869 567 T HN 0.631 nan 8.240 nan 0.000 0.466 568 Q N 0.769 120.428 119.800 -0.236 0.000 2.224 568 Q HA -0.008 4.332 4.340 0.001 0.000 0.203 568 Q C 2.521 178.024 176.000 -0.828 0.000 0.970 568 Q CA 1.355 56.939 55.803 -0.364 0.000 0.865 568 Q CB -0.639 27.976 28.738 -0.205 0.000 0.922 568 Q HN 0.758 nan 8.270 nan 0.000 0.445 569 G N 0.560 108.580 108.800 -1.300 0.000 2.408 569 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 569 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 569 G C 1.354 175.947 174.900 -0.511 0.000 1.150 569 G CA 0.304 44.390 45.100 -1.690 0.000 0.776 569 G HN 0.252 nan 8.290 nan 0.000 0.542 570 L N -0.141 120.928 121.223 -0.258 0.000 2.093 570 L HA -0.096 4.244 4.340 0.001 0.000 0.208 570 L C 3.141 180.121 176.870 0.184 0.000 1.085 570 L CA 0.988 55.850 54.840 0.036 0.000 0.755 570 L CB -0.408 41.613 42.059 -0.064 0.000 0.904 570 L HN 0.279 nan 8.230 nan 0.000 0.435 571 Q N -0.432 119.388 119.800 0.034 0.000 2.084 571 Q HA -0.251 4.089 4.340 0.001 0.000 0.202 571 Q C 2.266 178.383 176.000 0.195 0.000 0.978 571 Q CA 1.386 57.273 55.803 0.140 0.000 0.844 571 Q CB -0.169 28.593 28.738 0.039 0.000 0.898 571 Q HN 0.249 nan 8.270 nan 0.000 0.426 572 R N 1.355 121.886 120.500 0.052 0.000 2.073 572 R HA -0.092 4.248 4.340 0.001 0.000 0.234 572 R C 1.871 178.314 176.300 0.239 0.000 1.134 572 R CA 1.479 57.643 56.100 0.107 0.000 0.952 572 R CB -0.551 29.757 30.300 0.014 0.000 0.850 572 R HN 0.255 nan 8.270 nan 0.000 0.433 573 I N -0.173 120.557 120.570 0.266 0.000 2.286 573 I HA -0.239 3.932 4.170 0.001 0.000 0.248 573 I C 2.110 178.298 176.117 0.118 0.000 1.115 573 I CA 1.383 62.842 61.300 0.266 0.000 1.392 573 I CB -0.344 37.839 38.000 0.305 0.000 1.065 573 I HN 0.166 nan 8.210 nan 0.000 0.418 574 F N 0.732 120.706 119.950 0.040 0.000 2.146 574 F HA -0.318 4.209 4.527 0.001 0.000 0.298 574 F C 2.603 178.403 175.800 -0.001 0.000 1.096 574 F CA 1.516 59.483 58.000 -0.055 0.000 1.275 574 F CB -0.339 38.769 39.000 0.180 0.000 1.008 574 F HN 0.024 nan 8.300 nan 0.000 0.480 575 Y N 0.887 121.193 120.300 0.010 0.000 2.181 575 Y HA -0.239 4.312 4.550 0.000 0.000 0.288 575 Y C 1.938 177.762 175.900 -0.127 0.000 1.146 575 Y CA 1.938 59.983 58.100 -0.093 0.000 1.164 575 Y CB -0.560 37.906 38.460 0.009 0.000 0.982 575 Y HN 0.072 nan 8.280 nan 0.000 0.515 576 L N 0.220 121.412 121.223 -0.053 0.000 2.131 576 L HA -0.229 4.111 4.340 0.001 0.000 0.210 576 L C 2.388 179.140 176.870 -0.196 0.000 1.092 576 L CA 1.627 56.412 54.840 -0.092 0.000 0.759 576 L CB -0.464 41.690 42.059 0.159 0.000 0.903 576 L HN 0.197 nan 8.230 nan 0.000 0.435 577 K N -0.045 120.205 120.400 -0.250 0.000 2.062 577 K HA -0.099 4.221 4.320 0.001 0.000 0.205 577 K C 2.092 178.478 176.600 -0.358 0.000 1.051 577 K CA 1.025 57.136 56.287 -0.294 0.000 0.941 577 K CB -0.107 32.172 32.500 -0.369 0.000 0.719 577 K HN 0.230 nan 8.250 nan 0.000 0.440 578 L N 0.933 121.849 121.223 -0.511 0.000 2.027 578 L HA -0.171 4.169 4.340 0.001 0.000 0.206 578 L C 2.638 179.275 176.870 -0.389 0.000 1.074 578 L CA 1.272 55.826 54.840 -0.476 0.000 0.745 578 L CB -0.469 41.242 42.059 -0.579 0.000 0.898 578 L HN 0.281 nan 8.230 nan 0.000 0.433 579 E N 0.438 120.328 120.200 -0.516 0.000 2.086 579 E HA -0.369 3.981 4.350 0.001 0.000 0.200 579 E C 0.824 177.280 176.600 -0.239 0.000 1.012 579 E CA 1.753 57.896 56.400 -0.428 0.000 0.812 579 E CB 0.077 29.444 29.700 -0.555 0.000 0.743 579 E HN 0.466 nan 8.360 nan 0.000 0.453 580 D N -1.767 118.508 120.400 -0.209 0.000 3.077 580 D HA -0.221 4.420 4.640 0.001 0.000 0.212 580 D C 0.641 176.893 176.300 -0.081 0.000 1.125 580 D CA 0.905 54.826 54.000 -0.131 0.000 0.970 580 D CB -1.487 39.241 40.800 -0.121 0.000 1.110 580 D HN 0.385 nan 8.370 nan 0.000 0.419 581 L N -0.532 120.646 121.223 -0.074 0.000 1.961 581 L HA 0.066 4.406 4.340 0.001 0.000 0.209 581 L C 1.016 177.887 176.870 0.000 0.000 1.075 581 L CA 1.710 56.532 54.840 -0.031 0.000 0.749 581 L CB 0.049 42.096 42.059 -0.019 0.000 0.890 581 L HN 0.150 nan 8.230 nan 0.000 0.433 582 V N 1.595 121.529 119.914 0.034 0.000 2.289 582 V HA 0.431 4.551 4.120 0.001 0.000 0.272 582 V C -2.415 173.766 176.094 0.145 0.000 1.026 582 V CA -2.073 60.281 62.300 0.089 0.000 0.807 582 V CB 0.721 32.614 31.823 0.116 0.000 1.044 582 V HN 0.138 nan 8.190 nan 0.000 0.443 583 P HA 0.202 nan 4.420 nan 0.000 0.262 583 P C -2.608 174.632 177.300 -0.100 0.000 1.182 583 P CA -0.473 62.614 63.100 -0.022 0.000 0.761 583 P CB -0.104 31.561 31.700 -0.058 0.000 0.795 584 P HA 0.125 nan 4.420 nan 0.000 0.268 584 P C -2.283 174.724 177.300 -0.489 0.000 1.205 584 P CA -0.729 61.935 63.100 -0.727 0.000 0.771 584 P CB -0.525 30.867 31.700 -0.514 0.000 0.858 585 P HA 0.024 nan 4.420 nan 0.000 0.273 585 P C 0.578 177.739 177.300 -0.232 0.000 1.250 585 P CA -0.058 62.867 63.100 -0.292 0.000 0.793 585 P CB 0.371 31.917 31.700 -0.257 0.000 1.011 586 A N 1.235 123.964 122.820 -0.151 0.000 1.917 586 A HA -0.229 4.091 4.320 0.001 0.000 0.219 586 A C 2.008 179.524 177.584 -0.113 0.000 1.182 586 A CA 1.780 53.749 52.037 -0.113 0.000 0.633 586 A CB -1.597 17.355 19.000 -0.079 0.000 0.819 586 A HN 0.564 nan 8.150 nan 0.000 0.448 587 I N -0.407 120.087 120.570 -0.127 0.000 2.361 587 I HA -0.172 3.998 4.170 0.001 0.000 0.251 587 I C 1.856 177.885 176.117 -0.146 0.000 1.133 587 I CA 1.017 62.243 61.300 -0.124 0.000 1.413 587 I CB -0.081 37.845 38.000 -0.123 0.000 1.073 587 I HN 0.260 nan 8.210 nan 0.000 0.424 588 I N 0.107 120.559 120.570 -0.198 0.000 2.406 588 I HA -0.178 3.993 4.170 0.001 0.000 0.249 588 I C 1.977 178.035 176.117 -0.098 0.000 1.122 588 I CA 1.109 62.290 61.300 -0.198 0.000 1.431 588 I CB -1.461 36.314 38.000 -0.375 0.000 1.087 588 I HN 0.204 nan 8.210 nan 0.000 0.424 589 D N 0.892 121.225 120.400 -0.112 0.000 2.144 589 D HA -0.201 4.439 4.640 0.001 0.000 0.199 589 D C 2.166 178.502 176.300 0.060 0.000 0.984 589 D CA 1.002 54.985 54.000 -0.029 0.000 0.834 589 D CB -0.049 40.710 40.800 -0.069 0.000 0.955 589 D HN 0.305 nan 8.370 nan 0.000 0.465 590 K N 0.564 120.961 120.400 -0.006 0.000 2.057 590 K HA -0.076 4.244 4.320 0.001 0.000 0.206 590 K C 2.215 178.816 176.600 0.001 0.000 1.050 590 K CA 0.523 56.807 56.287 -0.004 0.000 0.935 590 K CB -0.205 32.271 32.500 -0.039 0.000 0.715 590 K HN 0.109 nan 8.250 nan 0.000 0.439 591 L N 0.677 121.889 121.223 -0.018 0.000 2.042 591 L HA -0.190 4.151 4.340 0.001 0.000 0.210 591 L C 2.267 179.164 176.870 0.046 0.000 1.076 591 L CA 1.394 56.224 54.840 -0.016 0.000 0.749 591 L CB -0.362 41.678 42.059 -0.032 0.000 0.893 591 L HN 0.243 nan 8.230 nan 0.000 0.432 592 F N 0.678 120.594 119.950 -0.057 0.000 2.026 592 F HA -0.291 4.236 4.527 0.000 0.000 0.296 592 F C 2.229 177.986 175.800 -0.072 0.000 1.133 592 F CA 1.996 59.970 58.000 -0.043 0.000 1.188 592 F CB -0.434 38.559 39.000 -0.012 0.000 0.968 592 F HN -0.055 nan 8.300 nan 0.000 0.476 593 L N -0.121 121.120 121.223 0.031 0.000 2.079 593 L HA -0.235 4.105 4.340 0.001 0.000 0.210 593 L C 2.112 178.877 176.870 -0.176 0.000 1.081 593 L CA 1.428 56.200 54.840 -0.114 0.000 0.752 593 L CB -0.956 41.116 42.059 0.021 0.000 0.896 593 L HN 0.163 nan 8.230 nan 0.000 0.433 594 D N -0.429 119.908 120.400 -0.106 0.000 2.144 594 D HA -0.122 4.518 4.640 0.001 0.000 0.199 594 D C 2.109 178.333 176.300 -0.127 0.000 0.984 594 D CA 1.633 55.578 54.000 -0.091 0.000 0.834 594 D CB -0.009 40.761 40.800 -0.050 0.000 0.955 594 D HN 0.318 nan 8.370 nan 0.000 0.465 595 T N 0.516 114.968 114.554 -0.170 0.000 3.054 595 T HA 0.053 4.403 4.350 0.001 0.000 0.259 595 T C 0.789 175.317 174.700 -0.287 0.000 1.092 595 T CA -0.478 61.516 62.100 -0.176 0.000 1.121 595 T CB 0.229 69.022 68.868 -0.125 0.000 0.912 595 T HN -0.058 nan 8.240 nan 0.000 0.489 596 L N 4.074 125.013 121.223 -0.473 0.000 2.678 596 L HA 0.020 4.360 4.340 0.001 0.000 0.285 596 L C -0.932 175.632 176.870 -0.510 0.000 1.233 596 L CA -0.797 53.630 54.840 -0.687 0.000 0.920 596 L CB 0.075 41.553 42.059 -0.967 0.000 1.176 596 L HN 0.085 nan 8.230 nan 0.000 0.495 597 P HA 0.026 nan 4.420 nan 0.000 0.257 597 P C -0.393 176.875 177.300 -0.053 0.000 1.281 597 P CA 0.341 63.349 63.100 -0.154 0.000 0.826 597 P CB -0.007 31.671 31.700 -0.037 0.000 1.237 598 F N 0.000 119.891 119.950 -0.099 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 598 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 598 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574