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_C DATA FIRST_RESID 363 DATA SEQUENCE SLISALVRAH VDSNPAMTSL DYSRFQANPX XXXXGDDTQH 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 0.000 174.621 174.600 0.035 0.000 1.055 363 S CA 0.000 58.226 58.200 0.043 0.000 1.107 363 S CB 0.000 63.223 63.200 0.038 0.000 0.593 364 L N 2.856 124.099 121.223 0.032 0.000 2.017 364 L HA 0.242 4.581 4.340 -0.002 0.000 0.208 364 L C 2.101 178.982 176.870 0.018 0.000 1.073 364 L CA 2.380 57.231 54.840 0.019 0.000 0.745 364 L CB -0.801 41.268 42.059 0.016 0.000 0.894 364 L HN 0.629 nan 8.230 nan 0.000 0.432 365 I N -0.818 119.768 120.570 0.025 0.000 2.208 365 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 365 I C 2.453 178.587 176.117 0.028 0.000 1.097 365 I CA 1.762 63.070 61.300 0.014 0.000 1.363 365 I CB -0.505 37.509 38.000 0.023 0.000 1.051 365 I HN 0.314 nan 8.210 nan 0.000 0.413 366 S N 0.641 116.367 115.700 0.043 0.000 2.359 366 S HA -0.187 4.282 4.470 -0.002 0.000 0.224 366 S C 2.197 176.827 174.600 0.051 0.000 1.035 366 S CA 1.334 59.564 58.200 0.051 0.000 1.018 366 S CB -0.760 62.471 63.200 0.050 0.000 0.876 366 S HN 0.667 nan 8.310 nan 0.000 0.448 367 A N 1.220 124.062 122.820 0.037 0.000 1.902 367 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 367 A C 2.020 179.628 177.584 0.039 0.000 1.181 367 A CA 1.244 53.298 52.037 0.029 0.000 0.623 367 A CB -0.658 18.347 19.000 0.009 0.000 0.818 367 A HN 0.369 nan 8.150 nan 0.000 0.443 368 L N -0.523 120.722 121.223 0.038 0.000 2.083 368 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 368 L C 2.571 179.531 176.870 0.150 0.000 1.083 368 L CA 1.325 56.205 54.840 0.067 0.000 0.752 368 L CB -0.811 41.268 42.059 0.033 0.000 0.899 368 L HN 0.213 nan 8.230 nan 0.000 0.433 369 V N -0.783 119.204 119.914 0.123 0.000 2.358 369 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 369 V C 2.709 178.927 176.094 0.206 0.000 1.047 369 V CA 1.633 64.037 62.300 0.173 0.000 1.035 369 V CB -0.560 31.334 31.823 0.117 0.000 0.658 369 V HN 0.427 nan 8.190 nan 0.000 0.452 370 R N 0.355 120.939 120.500 0.140 0.000 2.083 370 R HA -0.182 4.157 4.340 -0.002 0.000 0.237 370 R C 2.332 178.722 176.300 0.151 0.000 1.137 370 R CA 1.747 57.919 56.100 0.119 0.000 0.951 370 R CB -0.525 29.822 30.300 0.077 0.000 0.851 370 R HN 0.470 nan 8.270 nan 0.000 0.434 371 A N 0.181 123.102 122.820 0.169 0.000 1.892 371 A HA -0.286 4.033 4.320 -0.002 0.000 0.218 371 A C 2.012 179.854 177.584 0.429 0.000 1.188 371 A CA 2.083 54.257 52.037 0.228 0.000 0.631 371 A CB -1.025 18.038 19.000 0.105 0.000 0.822 371 A HN 0.677 nan 8.150 nan 0.000 0.447 372 H N -0.376 118.906 119.070 0.353 0.000 2.293 372 H HA -0.089 4.466 4.556 -0.001 0.000 0.300 372 H C 1.892 177.334 175.328 0.189 0.000 1.082 372 H CA 2.184 58.407 56.048 0.291 0.000 1.308 372 H CB -0.447 29.474 29.762 0.265 0.000 1.375 372 H HN 0.101 nan 8.280 nan 0.000 0.495 373 V N 0.922 120.874 119.914 0.063 0.000 2.287 373 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 373 V C 1.933 178.012 176.094 -0.026 0.000 1.053 373 V CA 2.311 64.596 62.300 -0.026 0.000 1.027 373 V CB -0.504 31.363 31.823 0.074 0.000 0.646 373 V HN 0.511 nan 8.190 nan 0.000 0.447 374 D N 0.201 120.627 120.400 0.043 0.000 2.264 374 D HA -0.079 4.560 4.640 -0.002 0.000 0.208 374 D C 2.141 178.473 176.300 0.052 0.000 0.966 374 D CA 1.514 55.543 54.000 0.049 0.000 0.864 374 D CB -0.136 40.706 40.800 0.070 0.000 0.933 374 D HN 0.630 nan 8.370 nan 0.000 0.499 375 S N -1.155 114.583 115.700 0.064 0.000 2.577 375 S HA 0.159 4.628 4.470 -0.002 0.000 0.219 375 S C 0.343 174.934 174.600 -0.015 0.000 0.962 375 S CA -0.636 57.611 58.200 0.079 0.000 0.921 375 S CB 0.066 63.389 63.200 0.205 0.000 0.789 375 S HN -0.059 nan 8.310 nan 0.000 0.497 376 N N 2.525 121.165 118.700 -0.099 0.000 2.272 376 N HA 0.567 5.306 4.740 -0.002 0.000 0.305 376 N C -3.025 172.436 175.510 -0.082 0.000 1.103 376 N CA -1.579 51.389 53.050 -0.136 0.000 0.791 376 N CB 1.627 39.928 38.487 -0.310 0.000 1.356 376 N HN 0.115 nan 8.380 nan 0.000 0.486 377 P HA 0.218 nan 4.420 nan 0.000 0.280 377 P C -1.121 176.150 177.300 -0.049 0.000 1.244 377 P CA -0.388 62.688 63.100 -0.039 0.000 0.784 377 P CB 0.776 32.457 31.700 -0.031 0.000 0.913 378 A N 4.493 127.295 122.820 -0.029 0.000 2.477 378 A HA 0.178 4.497 4.320 -0.002 0.000 0.246 378 A C 1.459 179.028 177.584 -0.025 0.000 1.078 378 A CA -0.307 51.715 52.037 -0.025 0.000 0.770 378 A CB -0.204 18.791 19.000 -0.009 0.000 1.011 378 A HN 0.496 nan 8.150 nan 0.000 0.494 379 M N 2.437 122.017 119.600 -0.032 0.000 2.763 379 M HA -0.047 4.432 4.480 -0.002 0.000 0.244 379 M C 1.473 177.776 176.300 0.006 0.000 1.065 379 M CA 1.602 56.886 55.300 -0.028 0.000 1.070 379 M CB -1.776 30.798 32.600 -0.044 0.000 1.494 379 M HN 0.912 nan 8.290 nan 0.000 0.546 380 T N -3.863 110.697 114.554 0.010 0.000 3.182 380 T HA 0.212 4.561 4.350 -0.002 0.000 0.277 380 T C 0.822 175.543 174.700 0.035 0.000 1.013 380 T CA 0.311 62.425 62.100 0.023 0.000 0.900 380 T CB -0.168 68.705 68.868 0.010 0.000 1.098 380 T HN 0.306 nan 8.240 nan 0.000 0.543 381 S N 0.631 116.352 115.700 0.035 0.000 2.952 381 S HA 0.432 4.901 4.470 -0.002 0.000 0.251 381 S C 0.163 174.786 174.600 0.039 0.000 1.021 381 S CA -0.739 57.483 58.200 0.037 0.000 1.067 381 S CB -0.444 62.768 63.200 0.020 0.000 1.002 381 S HN 0.450 nan 8.310 nan 0.000 0.574 382 L N 2.087 123.344 121.223 0.057 0.000 2.439 382 L HA 0.455 4.794 4.340 -0.002 0.000 0.269 382 L C 0.058 176.946 176.870 0.031 0.000 1.179 382 L CA -0.303 54.523 54.840 -0.023 0.000 0.828 382 L CB 0.275 42.252 42.059 -0.137 0.000 1.106 382 L HN 0.223 nan 8.230 nan 0.000 0.467 383 D N 0.987 121.340 120.400 -0.079 0.000 2.392 383 D HA 0.174 4.813 4.640 -0.002 0.000 0.228 383 D C -0.198 176.063 176.300 -0.066 0.000 1.074 383 D CA -0.242 53.769 54.000 0.019 0.000 0.838 383 D CB 0.815 41.630 40.800 0.025 0.000 1.067 383 D HN 0.274 nan 8.370 nan 0.000 0.511 384 Y N 1.397 121.726 120.300 0.048 0.000 2.458 384 Y HA 0.035 4.584 4.550 -0.001 0.000 0.256 384 Y C 2.436 178.422 175.900 0.143 0.000 1.159 384 Y CA 0.167 58.324 58.100 0.095 0.000 1.261 384 Y CB 0.020 38.511 38.460 0.051 0.000 1.119 384 Y HN 0.438 nan 8.280 nan 0.000 0.524 385 S N 0.604 116.436 115.700 0.219 0.000 2.423 385 S HA -0.237 4.232 4.470 -0.002 0.000 0.238 385 S C 1.604 176.287 174.600 0.139 0.000 1.028 385 S CA 1.293 59.585 58.200 0.153 0.000 1.000 385 S CB -0.240 63.021 63.200 0.101 0.000 0.797 385 S HN 0.506 nan 8.310 nan 0.000 0.487 386 R N -0.720 119.871 120.500 0.151 0.000 2.472 386 R HA 0.346 4.685 4.340 -0.002 0.000 0.279 386 R C -0.493 175.910 176.300 0.172 0.000 0.953 386 R CA -0.379 55.793 56.100 0.120 0.000 1.088 386 R CB 0.052 30.397 30.300 0.075 0.000 1.197 386 R HN 0.455 nan 8.270 nan 0.000 0.536 387 F N 2.279 122.285 119.950 0.094 0.000 2.456 387 F HA 0.178 4.704 4.527 -0.002 0.000 0.358 387 F C -0.170 175.692 175.800 0.104 0.000 1.095 387 F CA -0.116 57.955 58.000 0.119 0.000 1.216 387 F CB 0.891 40.007 39.000 0.193 0.000 1.125 387 F HN -0.173 nan 8.300 nan 0.000 0.549 388 Q N 4.862 124.234 119.800 -0.713 0.000 2.526 388 Q HA 0.526 4.865 4.340 -0.002 0.000 0.238 388 Q C -1.559 174.022 176.000 -0.697 0.000 0.866 388 Q CA -0.331 55.145 55.803 -0.545 0.000 0.801 388 Q CB 1.560 30.170 28.738 -0.213 0.000 1.380 388 Q HN 0.755 nan 8.270 nan 0.000 0.446 389 A N 4.090 126.431 122.820 -0.800 0.000 2.690 389 A HA 0.487 4.807 4.320 -0.002 0.000 0.342 389 A C -0.622 176.698 177.584 -0.439 0.000 1.410 389 A CA -0.665 50.903 52.037 -0.782 0.000 0.958 389 A CB -0.089 18.517 19.000 -0.658 0.000 1.153 389 A HN 0.609 nan 8.150 nan 0.000 0.497 390 N N 3.467 121.959 118.700 -0.346 0.000 2.918 390 N HA 0.274 5.013 4.740 -0.002 0.000 0.270 390 N C -2.147 173.269 175.510 -0.156 0.000 1.536 390 N CA -0.800 52.133 53.050 -0.196 0.000 0.877 390 N CB 0.500 38.906 38.487 -0.136 0.000 1.190 390 N HN 0.464 nan 8.380 nan 0.000 0.492 398 D N -0.158 120.328 120.400 0.143 0.000 2.472 398 D HA 0.220 4.859 4.640 -0.002 0.000 0.237 398 D C 1.095 177.500 176.300 0.174 0.000 1.141 398 D CA 0.077 54.145 54.000 0.113 0.000 0.875 398 D CB 1.036 41.879 40.800 0.072 0.000 1.192 398 D HN 0.253 nan 8.370 nan 0.000 0.450 399 D N 0.374 120.823 120.400 0.081 0.000 2.149 399 D HA -0.163 4.477 4.640 -0.002 0.000 0.198 399 D C 1.878 178.230 176.300 0.088 0.000 0.990 399 D CA 1.062 55.095 54.000 0.055 0.000 0.839 399 D CB -0.212 40.594 40.800 0.009 0.000 0.948 399 D HN 0.432 nan 8.370 nan 0.000 0.460 400 T N -0.135 114.459 114.554 0.067 0.000 2.788 400 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 400 T C 1.831 176.561 174.700 0.051 0.000 1.044 400 T CA 1.447 63.575 62.100 0.047 0.000 1.139 400 T CB 0.004 68.895 68.868 0.039 0.000 0.867 400 T HN 0.181 nan 8.240 nan 0.000 0.454 401 Q N -0.936 118.910 119.800 0.078 0.000 2.119 401 Q HA -0.120 4.219 4.340 -0.002 0.000 0.201 401 Q C 2.231 178.231 176.000 -0.001 0.000 0.972 401 Q CA 1.783 57.607 55.803 0.035 0.000 0.847 401 Q CB -0.191 28.561 28.738 0.024 0.000 0.903 401 Q HN 0.695 nan 8.270 nan 0.000 0.433 402 H N 0.160 119.232 119.070 0.003 0.000 2.357 402 H HA -0.037 4.518 4.556 -0.002 0.000 0.301 402 H C 1.883 177.203 175.328 -0.012 0.000 1.082 402 H CA 1.298 57.357 56.048 0.019 0.000 1.342 402 H CB 0.023 29.802 29.762 0.028 0.000 1.389 402 H HN 0.152 nan 8.280 nan 0.000 0.511 403 I N 0.035 120.628 120.570 0.038 0.000 2.202 403 I HA -0.256 3.913 4.170 -0.002 0.000 0.242 403 I C 2.321 178.217 176.117 -0.369 0.000 1.091 403 I CA 1.035 62.230 61.300 -0.175 0.000 1.368 403 I CB -0.172 37.710 38.000 -0.197 0.000 1.058 403 I HN 0.262 nan 8.210 nan 0.000 0.410 404 Q N 0.510 120.206 119.800 -0.173 0.000 2.124 404 Q HA -0.273 4.066 4.340 -0.002 0.000 0.202 404 Q C 2.075 178.052 176.000 -0.037 0.000 0.977 404 Q CA 1.635 57.400 55.803 -0.064 0.000 0.850 404 Q CB -0.305 28.448 28.738 0.026 0.000 0.901 404 Q HN 0.580 nan 8.270 nan 0.000 0.429 405 Q N -0.770 119.009 119.800 -0.035 0.000 2.084 405 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 405 Q C 1.932 177.940 176.000 0.014 0.000 0.978 405 Q CA 1.170 56.964 55.803 -0.015 0.000 0.844 405 Q CB -0.219 28.498 28.738 -0.035 0.000 0.898 405 Q HN 0.312 nan 8.270 nan 0.000 0.426 406 F N 0.423 120.274 119.950 -0.164 0.000 2.102 406 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 406 F C 1.468 177.174 175.800 -0.157 0.000 1.105 406 F CA 1.427 59.271 58.000 -0.260 0.000 1.239 406 F CB -0.612 38.137 39.000 -0.418 0.000 0.991 406 F HN 0.133 nan 8.300 nan 0.000 0.474 407 Y N 0.980 121.111 120.300 -0.281 0.000 2.224 407 Y HA -0.185 4.365 4.550 -0.001 0.000 0.289 407 Y C 2.510 178.263 175.900 -0.246 0.000 1.146 407 Y CA 1.157 59.046 58.100 -0.351 0.000 1.182 407 Y CB -1.428 36.937 38.460 -0.158 0.000 0.983 407 Y HN 0.135 nan 8.280 nan 0.000 0.524 408 D N -0.131 120.278 120.400 0.015 0.000 2.117 408 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 408 D C 2.337 178.628 176.300 -0.015 0.000 0.982 408 D CA 0.980 54.981 54.000 0.001 0.000 0.828 408 D CB -0.433 40.372 40.800 0.007 0.000 0.967 408 D HN 0.296 nan 8.370 nan 0.000 0.464 409 L N 0.308 121.502 121.223 -0.048 0.000 2.131 409 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 409 L C 2.521 179.457 176.870 0.109 0.000 1.092 409 L CA 0.536 55.387 54.840 0.017 0.000 0.759 409 L CB -0.239 41.774 42.059 -0.075 0.000 0.903 409 L HN 0.030 nan 8.230 nan 0.000 0.435 410 L N -0.749 120.376 121.223 -0.164 0.000 2.023 410 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 410 L C 2.863 179.755 176.870 0.036 0.000 1.073 410 L CA 1.831 56.508 54.840 -0.270 0.000 0.745 410 L CB -0.799 40.992 42.059 -0.447 0.000 0.900 410 L HN 0.407 nan 8.230 nan 0.000 0.435 411 T N -3.240 111.295 114.554 -0.032 0.000 2.867 411 T HA -0.100 4.249 4.350 -0.002 0.000 0.268 411 T C 1.871 176.593 174.700 0.036 0.000 1.057 411 T CA 0.998 63.079 62.100 -0.032 0.000 1.136 411 T CB -0.854 67.986 68.868 -0.047 0.000 0.874 411 T HN 0.379 nan 8.240 nan 0.000 0.466 412 G N 1.027 109.877 108.800 0.084 0.000 2.471 412 G HA2 0.105 4.065 3.960 -0.002 0.000 0.219 412 G HA3 0.105 4.065 3.960 -0.002 0.000 0.219 412 G C 0.842 175.859 174.900 0.195 0.000 1.125 412 G CA 0.331 45.501 45.100 0.116 0.000 0.775 412 G HN 0.571 nan 8.290 nan 0.000 0.548 416 I N 1.541 122.221 120.570 0.183 0.000 2.127 416 I HA -0.223 3.946 4.170 -0.002 0.000 0.241 416 I C 2.125 178.405 176.117 0.272 0.000 1.075 416 I CA 1.518 62.937 61.300 0.198 0.000 1.334 416 I CB -0.233 37.885 38.000 0.198 0.000 1.040 416 I HN 0.103 nan 8.210 nan 0.000 0.405 417 I N 0.110 120.912 120.570 0.386 0.000 2.394 417 I HA -0.260 3.909 4.170 -0.002 0.000 0.251 417 I C 2.747 179.196 176.117 0.553 0.000 1.136 417 I CA 1.001 62.613 61.300 0.519 0.000 1.425 417 I CB -0.409 37.991 38.000 0.668 0.000 1.079 417 I HN 0.226 nan 8.210 nan 0.000 0.425 418 R N 1.119 121.799 120.500 0.301 0.000 2.075 418 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 418 R C 2.370 178.653 176.300 -0.027 0.000 1.126 418 R CA 1.577 57.571 56.100 -0.177 0.000 0.963 418 R CB -0.493 29.537 30.300 -0.452 0.000 0.858 418 R HN 0.387 nan 8.270 nan 0.000 0.435 419 G N 0.302 109.145 108.800 0.070 0.000 2.446 419 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.217 419 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.217 419 G C 1.145 176.106 174.900 0.102 0.000 1.168 419 G CA 0.846 45.988 45.100 0.070 0.000 0.771 419 G HN 0.621 nan 8.290 nan 0.000 0.551 420 W N 1.953 123.262 121.300 0.016 0.000 2.335 420 W HA -0.024 4.635 4.660 -0.002 0.000 0.311 420 W C 2.682 179.166 176.519 -0.058 0.000 1.213 420 W CA 2.523 59.876 57.345 0.013 0.000 1.274 420 W CB -0.432 29.067 29.460 0.065 0.000 1.148 420 W HN 0.263 nan 8.180 nan 0.000 0.498 421 A N 0.575 123.214 122.820 -0.303 0.000 1.908 421 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 421 A C 1.798 178.974 177.584 -0.681 0.000 1.181 421 A CA 1.980 53.470 52.037 -0.911 0.000 0.627 421 A CB -0.994 17.604 19.000 -0.671 0.000 0.818 421 A HN 0.554 nan 8.150 nan 0.000 0.445 422 E N -0.858 119.187 120.200 -0.258 0.000 2.409 422 E HA -0.129 4.220 4.350 -0.002 0.000 0.198 422 E C 1.098 177.647 176.600 -0.084 0.000 1.024 422 E CA 0.860 57.233 56.400 -0.045 0.000 0.861 422 E CB -0.015 29.680 29.700 -0.009 0.000 0.788 422 E HN 0.312 nan 8.360 nan 0.000 0.521 423 K N 0.351 120.637 120.400 -0.190 0.000 2.374 423 K HA 0.201 4.520 4.320 -0.002 0.000 0.196 423 K C 0.043 176.523 176.600 -0.199 0.000 1.023 423 K CA -0.008 56.193 56.287 -0.145 0.000 1.103 423 K CB 0.432 32.874 32.500 -0.096 0.000 0.848 423 K HN 0.028 nan 8.250 nan 0.000 0.528 424 I N 2.807 123.192 120.570 -0.308 0.000 2.337 424 I HA 0.139 4.308 4.170 -0.002 0.000 0.291 424 I C -2.135 173.927 176.117 -0.091 0.000 1.046 424 I CA -2.379 58.755 61.300 -0.277 0.000 1.324 424 I CB 0.862 38.583 38.000 -0.465 0.000 1.409 424 I HN -0.181 nan 8.210 nan 0.000 0.494 425 P HA -0.074 nan 4.420 nan 0.000 0.255 425 P C 0.879 178.185 177.300 0.010 0.000 1.161 425 P CA 1.076 64.167 63.100 -0.015 0.000 0.768 425 P CB 0.354 32.046 31.700 -0.013 0.000 0.746 426 G N 3.058 111.871 108.800 0.022 0.000 2.397 426 G HA2 -0.374 3.586 3.960 -0.002 0.000 0.211 426 G HA3 -0.374 3.586 3.960 -0.002 0.000 0.211 426 G C 0.960 175.884 174.900 0.039 0.000 1.077 426 G CA 0.133 45.247 45.100 0.023 0.000 0.649 426 G HN 0.455 nan 8.290 nan 0.000 0.511 427 F N 2.538 122.438 119.950 -0.083 0.000 2.063 427 F HA 0.064 4.590 4.527 -0.002 0.000 0.298 427 F C 2.785 178.543 175.800 -0.071 0.000 1.109 427 F CA 3.087 61.036 58.000 -0.085 0.000 1.212 427 F CB -0.427 38.493 39.000 -0.133 0.000 0.973 427 F HN 0.457 nan 8.300 nan 0.000 0.480 428 A N -0.996 121.861 122.820 0.061 0.000 2.248 428 A HA -0.095 4.224 4.320 -0.002 0.000 0.210 428 A C 1.585 179.123 177.584 -0.075 0.000 1.174 428 A CA 1.506 53.530 52.037 -0.022 0.000 0.750 428 A CB -0.727 18.287 19.000 0.023 0.000 0.780 428 A HN 0.479 nan 8.150 nan 0.000 0.478 429 D N -0.654 119.693 120.400 -0.088 0.000 2.388 429 D HA 0.161 4.800 4.640 -0.002 0.000 0.208 429 D C 0.702 176.934 176.300 -0.113 0.000 1.035 429 D CA 0.090 54.043 54.000 -0.079 0.000 0.875 429 D CB 0.085 40.855 40.800 -0.050 0.000 0.984 429 D HN 0.385 nan 8.370 nan 0.000 0.508 430 L N 1.764 122.878 121.223 -0.181 0.000 2.473 430 L HA 0.169 4.508 4.340 -0.002 0.000 0.268 430 L C -2.046 174.712 176.870 -0.187 0.000 1.215 430 L CA -1.545 53.176 54.840 -0.199 0.000 0.823 430 L CB -0.277 41.599 42.059 -0.305 0.000 1.099 430 L HN -0.296 nan 8.230 nan 0.000 0.483 431 P HA -0.028 nan 4.420 nan 0.000 0.265 431 P C -0.034 177.184 177.300 -0.137 0.000 1.193 431 P CA -0.080 62.952 63.100 -0.114 0.000 0.765 431 P CB 0.549 32.196 31.700 -0.088 0.000 0.823 432 K N 4.302 124.636 120.400 -0.109 0.000 2.286 432 K HA -0.205 4.114 4.320 -0.002 0.000 0.203 432 K C 1.619 178.171 176.600 -0.079 0.000 1.045 432 K CA 1.975 58.202 56.287 -0.101 0.000 0.935 432 K CB -0.934 31.527 32.500 -0.066 0.000 0.737 432 K HN 0.449 nan 8.250 nan 0.000 0.460 433 A N 0.431 123.210 122.820 -0.069 0.000 1.872 433 A HA -0.110 4.209 4.320 -0.002 0.000 0.214 433 A C 1.745 179.301 177.584 -0.048 0.000 1.187 433 A CA 1.826 53.837 52.037 -0.045 0.000 0.614 433 A CB -0.665 18.309 19.000 -0.042 0.000 0.826 433 A HN 0.428 nan 8.150 nan 0.000 0.442 434 D N -0.432 119.918 120.400 -0.084 0.000 2.144 434 D HA -0.133 4.506 4.640 -0.002 0.000 0.199 434 D C 2.215 178.452 176.300 -0.104 0.000 0.984 434 D CA 1.408 55.355 54.000 -0.089 0.000 0.834 434 D CB -0.215 40.512 40.800 -0.122 0.000 0.955 434 D HN 0.589 nan 8.370 nan 0.000 0.465 435 Q N 0.326 119.994 119.800 -0.219 0.000 2.002 435 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 435 Q C 1.598 177.673 176.000 0.124 0.000 0.988 435 Q CA 1.380 57.008 55.803 -0.290 0.000 0.843 435 Q CB -0.084 28.423 28.738 -0.386 0.000 0.908 435 Q HN 0.339 nan 8.270 nan 0.000 0.420 436 D N 0.607 121.063 120.400 0.095 0.000 2.133 436 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 436 D C 1.821 178.252 176.300 0.219 0.000 0.997 436 D CA 0.780 54.894 54.000 0.189 0.000 0.840 436 D CB -0.241 40.621 40.800 0.104 0.000 0.947 436 D HN 0.140 nan 8.370 nan 0.000 0.452 437 L N 0.767 122.069 121.223 0.131 0.000 2.046 437 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 437 L C 2.282 179.246 176.870 0.157 0.000 1.077 437 L CA 1.142 56.049 54.840 0.112 0.000 0.747 437 L CB -0.686 41.406 42.059 0.055 0.000 0.896 437 L HN 0.074 nan 8.230 nan 0.000 0.432 438 L N -1.682 119.672 121.223 0.218 0.000 2.072 438 L HA -0.229 4.110 4.340 -0.002 0.000 0.205 438 L C 2.496 179.572 176.870 0.343 0.000 1.079 438 L CA 0.975 55.982 54.840 0.279 0.000 0.752 438 L CB -0.652 41.639 42.059 0.387 0.000 0.906 438 L HN 0.160 nan 8.230 nan 0.000 0.436 439 F N 1.281 121.400 119.950 0.281 0.000 2.084 439 F HA -0.193 4.332 4.527 -0.002 0.000 0.296 439 F C 2.405 178.335 175.800 0.216 0.000 1.111 439 F CA 1.684 59.840 58.000 0.260 0.000 1.224 439 F CB -0.199 38.958 39.000 0.261 0.000 0.991 439 F HN 0.007 nan 8.300 nan 0.000 0.471 440 E N -0.325 119.933 120.200 0.096 0.000 2.118 440 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 440 E C 2.172 178.753 176.600 -0.031 0.000 0.992 440 E CA 1.557 57.932 56.400 -0.040 0.000 0.804 440 E CB -0.205 29.540 29.700 0.074 0.000 0.741 440 E HN 0.352 nan 8.360 nan 0.000 0.458 441 S N -0.090 115.625 115.700 0.026 0.000 2.461 441 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 441 S C 1.694 176.299 174.600 0.009 0.000 1.005 441 S CA 0.683 58.892 58.200 0.016 0.000 0.942 441 S CB 0.475 63.699 63.200 0.040 0.000 0.776 441 S HN 0.317 nan 8.310 nan 0.000 0.514 442 A N 0.060 122.893 122.820 0.022 0.000 2.382 442 A HA 0.400 4.719 4.320 -0.002 0.000 0.228 442 A C 1.372 178.953 177.584 -0.004 0.000 1.217 442 A CA -0.396 51.656 52.037 0.026 0.000 0.923 442 A CB -0.486 18.568 19.000 0.089 0.000 0.979 442 A HN 0.367 nan 8.150 nan 0.000 0.515 443 F N 1.015 120.828 119.950 -0.228 0.000 2.063 443 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 443 F C 1.766 177.546 175.800 -0.034 0.000 1.109 443 F CA 2.177 60.027 58.000 -0.250 0.000 1.212 443 F CB -0.328 38.383 39.000 -0.481 0.000 0.973 443 F HN 0.225 nan 8.300 nan 0.000 0.480 444 L N -0.007 121.046 121.223 -0.285 0.000 2.042 444 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 444 L C 2.391 179.208 176.870 -0.089 0.000 1.076 444 L CA 2.026 56.719 54.840 -0.245 0.000 0.749 444 L CB -0.537 41.503 42.059 -0.031 0.000 0.893 444 L HN 0.294 nan 8.230 nan 0.000 0.432 445 E N -0.287 119.871 120.200 -0.070 0.000 2.077 445 E HA -0.245 4.104 4.350 -0.002 0.000 0.193 445 E C 2.278 178.840 176.600 -0.063 0.000 0.989 445 E CA 1.182 57.557 56.400 -0.041 0.000 0.800 445 E CB -0.109 29.568 29.700 -0.039 0.000 0.746 445 E HN 0.495 nan 8.360 nan 0.000 0.452 446 L N 0.124 121.283 121.223 -0.106 0.000 2.046 446 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 446 L C 2.408 179.204 176.870 -0.124 0.000 1.077 446 L CA 0.986 55.743 54.840 -0.139 0.000 0.747 446 L CB -0.395 41.598 42.059 -0.110 0.000 0.896 446 L HN 0.143 nan 8.230 nan 0.000 0.432 447 F N 0.247 119.982 119.950 -0.359 0.000 2.075 447 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 447 F C 2.288 178.033 175.800 -0.091 0.000 1.113 447 F CA 1.743 59.578 58.000 -0.275 0.000 1.218 447 F CB -0.224 38.468 39.000 -0.514 0.000 0.984 447 F HN -0.267 nan 8.300 nan 0.000 0.472 448 V N 0.486 120.447 119.914 0.078 0.000 2.343 448 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 448 V C 2.300 178.370 176.094 -0.040 0.000 1.051 448 V CA 1.769 64.068 62.300 -0.002 0.000 1.036 448 V CB -0.807 31.064 31.823 0.081 0.000 0.654 448 V HN 0.460 nan 8.190 nan 0.000 0.451 449 L N 0.238 121.471 121.223 0.015 0.000 2.046 449 L HA -0.133 4.207 4.340 -0.002 0.000 0.208 449 L C 2.549 179.543 176.870 0.205 0.000 1.077 449 L CA 1.919 56.861 54.840 0.170 0.000 0.747 449 L CB -0.596 41.531 42.059 0.113 0.000 0.896 449 L HN 0.164 nan 8.230 nan 0.000 0.432 450 R N -1.106 119.439 120.500 0.076 0.000 2.092 450 R HA -0.108 4.231 4.340 -0.002 0.000 0.231 450 R C 2.129 178.370 176.300 -0.099 0.000 1.119 450 R CA 1.382 57.523 56.100 0.068 0.000 0.970 450 R CB -0.574 29.707 30.300 -0.033 0.000 0.864 450 R HN 0.331 nan 8.270 nan 0.000 0.440 451 L N 0.588 121.657 121.223 -0.257 0.000 2.056 451 L HA -0.042 4.297 4.340 -0.002 0.000 0.207 451 L C 2.155 178.854 176.870 -0.285 0.000 1.078 451 L CA 1.934 56.526 54.840 -0.413 0.000 0.749 451 L CB -0.598 41.086 42.059 -0.625 0.000 0.901 451 L HN 0.118 nan 8.230 nan 0.000 0.433 452 A N -1.503 121.244 122.820 -0.121 0.000 1.898 452 A HA -0.255 4.064 4.320 -0.002 0.000 0.216 452 A C 2.284 179.835 177.584 -0.056 0.000 1.181 452 A CA 1.674 53.693 52.037 -0.031 0.000 0.620 452 A CB -1.148 17.994 19.000 0.236 0.000 0.819 452 A HN 0.605 nan 8.150 nan 0.000 0.442 453 Y N 1.344 121.523 120.300 -0.202 0.000 2.200 453 Y HA -0.202 4.347 4.550 -0.002 0.000 0.290 453 Y C 2.505 178.195 175.900 -0.351 0.000 1.137 453 Y CA 2.083 59.958 58.100 -0.376 0.000 1.163 453 Y CB -0.195 37.749 38.460 -0.860 0.000 0.988 453 Y HN 0.475 nan 8.280 nan 0.000 0.518 454 R N -0.663 119.649 120.500 -0.312 0.000 2.246 454 R HA 0.188 4.527 4.340 -0.002 0.000 0.199 454 R C 0.945 177.056 176.300 -0.315 0.000 0.984 454 R CA 0.501 56.393 56.100 -0.347 0.000 1.015 454 R CB -0.418 29.738 30.300 -0.240 0.000 0.930 454 R HN 0.043 nan 8.270 nan 0.000 0.475 455 S N 1.167 116.683 115.700 -0.307 0.000 2.617 455 S HA 0.056 4.525 4.470 -0.002 0.000 0.259 455 S C -0.064 174.389 174.600 -0.245 0.000 1.301 455 S CA -0.526 57.496 58.200 -0.295 0.000 0.984 455 S CB 0.609 63.613 63.200 -0.327 0.000 0.954 455 S HN 0.308 nan 8.310 nan 0.000 0.572 456 N N 1.280 119.853 118.700 -0.211 0.000 2.898 456 N HA 0.305 5.044 4.740 -0.002 0.000 0.245 456 N C -2.319 173.105 175.510 -0.143 0.000 1.185 456 N CA -2.120 50.832 53.050 -0.164 0.000 0.879 456 N CB 0.987 39.394 38.487 -0.133 0.000 1.157 456 N HN 0.100 nan 8.380 nan 0.000 0.503 457 P HA -0.208 nan 4.420 nan 0.000 0.214 457 P C 1.578 178.822 177.300 -0.093 0.000 1.172 457 P CA 1.111 64.138 63.100 -0.123 0.000 0.925 457 P CB 0.398 32.030 31.700 -0.112 0.000 0.793 458 V N 0.201 120.070 119.914 -0.074 0.000 2.250 458 V HA -0.294 3.826 4.120 -0.002 0.000 0.253 458 V C 1.985 178.063 176.094 -0.026 0.000 1.065 458 V CA 2.166 64.438 62.300 -0.047 0.000 1.039 458 V CB -1.378 30.420 31.823 -0.042 0.000 0.647 458 V HN 0.266 nan 8.190 nan 0.000 0.446 459 E N -0.252 119.934 120.200 -0.023 0.000 2.489 459 E HA 0.230 4.579 4.350 -0.002 0.000 0.193 459 E C 1.487 178.105 176.600 0.030 0.000 1.057 459 E CA 0.489 56.907 56.400 0.030 0.000 0.866 459 E CB 0.030 29.752 29.700 0.036 0.000 0.916 459 E HN 0.712 nan 8.360 nan 0.000 0.500 460 G N 2.604 111.356 108.800 -0.081 0.000 2.273 460 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.280 460 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.280 460 G C -0.135 174.611 174.900 -0.257 0.000 1.047 460 G CA 0.365 45.319 45.100 -0.243 0.000 0.869 460 G HN 0.155 nan 8.290 nan 0.000 0.502 461 K N 0.269 120.600 120.400 -0.115 0.000 2.334 461 K HA 0.433 4.752 4.320 -0.002 0.000 0.265 461 K C 0.242 176.732 176.600 -0.184 0.000 1.039 461 K CA -0.895 55.352 56.287 -0.066 0.000 0.920 461 K CB 1.113 33.555 32.500 -0.097 0.000 1.160 461 K HN 0.034 nan 8.250 nan 0.000 0.451 462 L N 5.301 126.408 121.223 -0.194 0.000 2.290 462 L HA 0.393 4.732 4.340 -0.002 0.000 0.284 462 L C 0.113 176.705 176.870 -0.463 0.000 1.078 462 L CA -0.092 54.503 54.840 -0.408 0.000 0.815 462 L CB 0.434 42.215 42.059 -0.462 0.000 1.162 462 L HN 0.561 nan 8.230 nan 0.000 0.435 463 I N 4.121 124.343 120.570 -0.580 0.000 2.355 463 I HA 0.315 4.484 4.170 -0.002 0.000 0.288 463 I C -0.251 175.527 176.117 -0.565 0.000 0.999 463 I CA -0.456 60.585 61.300 -0.432 0.000 1.163 463 I CB 1.196 39.009 38.000 -0.312 0.000 1.316 463 I HN 0.286 nan 8.210 nan 0.000 0.454 464 F N 3.530 123.402 119.950 -0.130 0.000 2.380 464 F HA 0.238 4.764 4.527 -0.001 0.000 0.321 464 F C 1.610 177.366 175.800 -0.073 0.000 1.103 464 F CA -0.432 57.506 58.000 -0.104 0.000 1.067 464 F CB 0.655 39.661 39.000 0.009 0.000 1.265 464 F HN 0.481 nan 8.300 nan 0.000 0.517 465 C N 0.689 120.076 119.300 0.145 0.000 2.398 465 C HA -0.242 4.217 4.460 -0.002 0.000 0.279 465 C C 2.118 177.175 174.990 0.111 0.000 1.250 465 C CA 1.827 60.907 59.018 0.102 0.000 1.786 465 C CB -1.874 25.969 27.740 0.172 0.000 2.018 465 C HN 0.902 nan 8.230 nan 0.000 0.494 466 N N -0.511 118.283 118.700 0.155 0.000 2.322 466 N HA 0.254 4.994 4.740 -0.002 0.000 0.194 466 N C 1.158 176.711 175.510 0.072 0.000 1.126 466 N CA 0.825 53.940 53.050 0.109 0.000 0.845 466 N CB 0.181 38.737 38.487 0.115 0.000 0.976 466 N HN 0.492 nan 8.380 nan 0.000 0.475 467 G N 0.199 109.034 108.800 0.058 0.000 2.217 467 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.246 467 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.246 467 G C 0.032 174.915 174.900 -0.029 0.000 0.990 467 G CA 0.101 45.200 45.100 -0.002 0.000 0.627 467 G HN 0.214 nan 8.290 nan 0.000 0.522 468 V N 1.341 121.289 119.914 0.056 0.000 2.655 468 V HA 0.428 4.547 4.120 -0.002 0.000 0.300 468 V C 0.884 177.021 176.094 0.072 0.000 1.044 468 V CA -0.078 62.252 62.300 0.052 0.000 1.095 468 V CB 1.644 33.521 31.823 0.089 0.000 0.952 468 V HN 0.330 nan 8.190 nan 0.000 0.485 469 V N 6.479 126.341 119.914 -0.088 0.000 2.417 469 V HA 0.525 4.644 4.120 -0.002 0.000 0.291 469 V C -0.369 175.860 176.094 0.224 0.000 1.024 469 V CA -0.587 61.637 62.300 -0.127 0.000 0.861 469 V CB 1.457 32.869 31.823 -0.686 0.000 0.985 469 V HN 0.528 nan 8.190 nan 0.000 0.436 470 L N 3.403 124.836 121.223 0.349 0.000 2.401 470 L HA 0.544 4.883 4.340 -0.002 0.000 0.266 470 L C -0.371 176.758 176.870 0.431 0.000 0.991 470 L CA -0.583 54.523 54.840 0.442 0.000 0.818 470 L CB 1.734 44.020 42.059 0.377 0.000 1.321 470 L HN 0.743 nan 8.230 nan 0.000 0.413 471 H N 2.158 121.391 119.070 0.272 0.000 2.615 471 H HA 0.245 4.800 4.556 -0.002 0.000 0.363 471 H C 1.187 176.556 175.328 0.068 0.000 1.148 471 H CA 0.192 56.344 56.048 0.173 0.000 1.401 471 H CB 1.073 30.767 29.762 -0.113 0.000 1.461 471 H HN 0.480 nan 8.280 nan 0.000 0.588 472 R N 3.069 123.266 120.500 -0.505 0.000 2.096 472 R HA -0.141 4.198 4.340 -0.002 0.000 0.240 472 R C 1.925 178.208 176.300 -0.027 0.000 1.139 472 R CA 1.975 57.911 56.100 -0.273 0.000 0.952 472 R CB -0.683 29.406 30.300 -0.352 0.000 0.854 472 R HN 0.807 nan 8.270 nan 0.000 0.436 473 L N 0.730 122.074 121.223 0.202 0.000 2.127 473 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 473 L C 2.575 179.532 176.870 0.144 0.000 1.089 473 L CA 1.544 56.506 54.840 0.204 0.000 0.757 473 L CB -0.354 41.857 42.059 0.252 0.000 0.899 473 L HN 0.310 nan 8.230 nan 0.000 0.434 474 Q N -1.391 118.517 119.800 0.180 0.000 2.187 474 Q HA -0.110 4.229 4.340 -0.002 0.000 0.199 474 Q C 2.416 178.571 176.000 0.259 0.000 0.957 474 Q CA 1.309 57.240 55.803 0.214 0.000 0.857 474 Q CB -0.110 28.734 28.738 0.177 0.000 0.929 474 Q HN 0.554 nan 8.270 nan 0.000 0.453 475 C N -0.123 119.274 119.300 0.161 0.000 2.467 475 C HA -0.011 4.448 4.460 -0.002 0.000 0.279 475 C C 2.597 177.696 174.990 0.182 0.000 1.347 475 C CA 0.005 59.117 59.018 0.156 0.000 1.748 475 C CB -0.680 26.985 27.740 -0.125 0.000 1.977 475 C HN 0.372 nan 8.230 nan 0.000 0.501 476 V N 1.187 121.154 119.914 0.088 0.000 2.688 476 V HA -0.202 3.917 4.120 -0.002 0.000 0.256 476 V C 2.589 178.712 176.094 0.049 0.000 1.084 476 V CA 2.076 64.415 62.300 0.064 0.000 1.103 476 V CB -0.581 31.255 31.823 0.022 0.000 0.688 476 V HN 0.542 nan 8.190 nan 0.000 0.480 477 R N -0.597 119.925 120.500 0.037 0.000 2.193 477 R HA 0.066 4.405 4.340 -0.002 0.000 0.213 477 R C 1.999 178.313 176.300 0.022 0.000 1.055 477 R CA 1.344 57.400 56.100 -0.074 0.000 0.995 477 R CB -0.311 29.734 30.300 -0.424 0.000 0.893 477 R HN 0.563 nan 8.270 nan 0.000 0.459 478 G N -1.362 107.533 108.800 0.158 0.000 2.645 478 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.207 478 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.207 478 G C 0.863 175.592 174.900 -0.284 0.000 1.145 478 G CA -0.185 44.958 45.100 0.072 0.000 0.831 478 G HN 0.192 nan 8.290 nan 0.000 0.563 479 F N 1.547 121.309 119.950 -0.313 0.000 2.367 479 F HA 0.314 4.840 4.527 -0.001 0.000 0.298 479 F C 1.954 177.655 175.800 -0.165 0.000 1.094 479 F CA 0.784 58.535 58.000 -0.416 0.000 1.409 479 F CB -0.166 38.804 39.000 -0.050 0.000 1.064 479 F HN 0.418 nan 8.300 nan 0.000 0.528 480 G N 0.545 109.393 108.800 0.081 0.000 2.698 480 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.225 480 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.225 480 G C 0.870 175.836 174.900 0.110 0.000 1.345 480 G CA -0.044 45.082 45.100 0.043 0.000 0.871 480 G HN 0.395 nan 8.290 nan 0.000 0.540 481 E N -1.127 119.116 120.200 0.072 0.000 2.273 481 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 481 E C 1.854 178.556 176.600 0.170 0.000 1.002 481 E CA 1.776 58.225 56.400 0.083 0.000 0.828 481 E CB -0.102 29.627 29.700 0.047 0.000 0.747 481 E HN 0.684 nan 8.360 nan 0.000 0.491 482 W N 1.845 123.163 121.300 0.029 0.000 2.387 482 W HA -0.144 4.514 4.660 -0.002 0.000 0.272 482 W C 1.774 178.351 176.519 0.098 0.000 1.224 482 W CA 0.984 58.373 57.345 0.072 0.000 1.210 482 W CB -0.239 29.284 29.460 0.105 0.000 1.125 482 W HN 0.182 nan 8.180 nan 0.000 0.572 483 I N 0.892 121.471 120.570 0.015 0.000 2.493 483 I HA -0.234 3.935 4.170 -0.002 0.000 0.254 483 I C 1.882 177.897 176.117 -0.171 0.000 1.160 483 I CA 1.852 63.021 61.300 -0.218 0.000 1.445 483 I CB -0.553 37.335 38.000 -0.186 0.000 1.086 483 I HN -0.178 nan 8.210 nan 0.000 0.433 484 D N -0.231 120.134 120.400 -0.058 0.000 2.144 484 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 484 D C 2.286 178.573 176.300 -0.021 0.000 0.978 484 D CA 1.353 55.330 54.000 -0.037 0.000 0.833 484 D CB -0.018 40.784 40.800 0.003 0.000 0.961 484 D HN 0.294 nan 8.370 nan 0.000 0.470 485 S N 0.237 115.945 115.700 0.014 0.000 2.428 485 S HA 0.017 4.486 4.470 -0.002 0.000 0.230 485 S C 2.146 176.751 174.600 0.009 0.000 1.014 485 S CA 0.227 58.463 58.200 0.061 0.000 0.957 485 S CB 0.167 63.476 63.200 0.182 0.000 0.784 485 S HN 0.273 nan 8.310 nan 0.000 0.499 486 I N 0.875 121.352 120.570 -0.155 0.000 2.333 486 I HA -0.085 4.084 4.170 -0.002 0.000 0.246 486 I C 2.081 178.158 176.117 -0.066 0.000 1.106 486 I CA 0.756 61.951 61.300 -0.176 0.000 1.411 486 I CB -0.381 37.356 38.000 -0.438 0.000 1.082 486 I HN 0.133 nan 8.210 nan 0.000 0.420 487 V N 1.143 120.986 119.914 -0.119 0.000 2.407 487 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 487 V C 2.506 178.573 176.094 -0.045 0.000 1.055 487 V CA 2.186 64.423 62.300 -0.105 0.000 1.049 487 V CB -0.716 31.032 31.823 -0.125 0.000 0.662 487 V HN 0.531 nan 8.190 nan 0.000 0.455 488 E N -0.067 120.131 120.200 -0.003 0.000 2.051 488 E HA -0.283 4.066 4.350 -0.002 0.000 0.192 488 E C 2.173 178.803 176.600 0.051 0.000 0.991 488 E CA 1.724 58.138 56.400 0.022 0.000 0.799 488 E CB -0.282 29.447 29.700 0.048 0.000 0.748 488 E HN 0.545 nan 8.360 nan 0.000 0.449 489 F N 1.228 121.153 119.950 -0.042 0.000 2.171 489 F HA -0.177 4.349 4.527 -0.001 0.000 0.300 489 F C 2.585 178.363 175.800 -0.036 0.000 1.090 489 F CA 1.772 59.756 58.000 -0.026 0.000 1.293 489 F CB -0.532 38.459 39.000 -0.014 0.000 1.013 489 F HN 0.041 nan 8.300 nan 0.000 0.486 490 S N -1.212 114.484 115.700 -0.007 0.000 2.399 490 S HA -0.198 4.271 4.470 -0.002 0.000 0.231 490 S C 2.350 176.850 174.600 -0.167 0.000 1.022 490 S CA 1.459 59.592 58.200 -0.113 0.000 0.983 490 S CB -0.788 62.360 63.200 -0.085 0.000 0.803 490 S HN 0.527 nan 8.310 nan 0.000 0.480 491 S N 1.447 117.070 115.700 -0.129 0.000 2.355 491 S HA -0.061 4.408 4.470 -0.002 0.000 0.222 491 S C 1.891 176.411 174.600 -0.134 0.000 1.031 491 S CA 1.275 59.407 58.200 -0.114 0.000 0.993 491 S CB -0.659 62.495 63.200 -0.076 0.000 0.859 491 S HN 0.641 nan 8.310 nan 0.000 0.453 492 N N 1.412 120.013 118.700 -0.165 0.000 2.166 492 N HA -0.075 4.664 4.740 -0.002 0.000 0.186 492 N C 1.678 177.052 175.510 -0.227 0.000 1.019 492 N CA 1.070 54.015 53.050 -0.174 0.000 0.856 492 N CB -0.711 37.672 38.487 -0.173 0.000 0.993 492 N HN 0.362 nan 8.380 nan 0.000 0.426 493 L N 1.762 122.768 121.223 -0.362 0.000 2.046 493 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 493 L C 2.060 178.858 176.870 -0.119 0.000 1.077 493 L CA 1.641 56.298 54.840 -0.305 0.000 0.747 493 L CB -0.444 41.374 42.059 -0.400 0.000 0.896 493 L HN 0.154 nan 8.230 nan 0.000 0.432 494 Q N -0.549 119.179 119.800 -0.121 0.000 2.172 494 Q HA -0.050 4.289 4.340 -0.002 0.000 0.200 494 Q C 0.543 176.510 176.000 -0.054 0.000 0.964 494 Q CA 0.235 55.988 55.803 -0.084 0.000 0.855 494 Q CB -0.207 28.456 28.738 -0.125 0.000 0.918 494 Q HN 0.569 nan 8.270 nan 0.000 0.444 498 I N 1.476 122.163 120.570 0.195 0.000 2.416 498 I HA 0.040 4.209 4.170 -0.002 0.000 0.288 498 I C 0.623 176.895 176.117 0.259 0.000 1.051 498 I CA -0.326 61.123 61.300 0.248 0.000 1.375 498 I CB 0.443 38.580 38.000 0.229 0.000 1.407 498 I HN 0.208 nan 8.210 nan 0.000 0.516 499 D N 5.240 125.774 120.400 0.223 0.000 2.354 499 D HA 0.074 4.713 4.640 -0.002 0.000 0.247 499 D C 1.108 177.520 176.300 0.186 0.000 1.138 499 D CA -0.479 53.639 54.000 0.196 0.000 0.958 499 D CB 1.253 42.164 40.800 0.185 0.000 1.144 499 D HN 0.550 nan 8.370 nan 0.000 0.458 500 I N 0.204 120.876 120.570 0.170 0.000 2.194 500 I HA -0.337 3.832 4.170 -0.002 0.000 0.246 500 I C 1.762 177.893 176.117 0.024 0.000 1.093 500 I CA 1.383 62.761 61.300 0.130 0.000 1.355 500 I CB -0.057 38.035 38.000 0.153 0.000 1.046 500 I HN 0.400 nan 8.210 nan 0.000 0.413 501 S N 0.795 116.468 115.700 -0.044 0.000 2.359 501 S HA -0.191 4.278 4.470 -0.002 0.000 0.224 501 S C 2.129 176.566 174.600 -0.272 0.000 1.035 501 S CA 1.390 59.457 58.200 -0.222 0.000 1.018 501 S CB -0.481 62.402 63.200 -0.528 0.000 0.876 501 S HN 0.681 nan 8.310 nan 0.000 0.448 502 A N 0.742 123.428 122.820 -0.224 0.000 1.902 502 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 502 A C 1.930 179.440 177.584 -0.124 0.000 1.181 502 A CA 1.421 53.395 52.037 -0.105 0.000 0.623 502 A CB -0.858 18.196 19.000 0.089 0.000 0.818 502 A HN 0.519 nan 8.150 nan 0.000 0.443 503 F N 1.262 121.052 119.950 -0.267 0.000 2.171 503 F HA -0.127 4.399 4.527 -0.002 0.000 0.300 503 F C 2.400 177.964 175.800 -0.393 0.000 1.090 503 F CA 1.763 59.481 58.000 -0.469 0.000 1.293 503 F CB -0.153 38.245 39.000 -1.002 0.000 1.013 503 F HN 0.185 nan 8.300 nan 0.000 0.486 504 S N -0.746 114.790 115.700 -0.273 0.000 2.423 504 S HA -0.186 4.283 4.470 -0.002 0.000 0.231 504 S C 2.140 176.650 174.600 -0.150 0.000 1.014 504 S CA 1.201 59.297 58.200 -0.173 0.000 0.965 504 S CB -0.818 62.383 63.200 0.002 0.000 0.785 504 S HN 0.546 nan 8.310 nan 0.000 0.495 505 C N 1.135 120.327 119.300 -0.181 0.000 2.486 505 C HA 0.127 4.586 4.460 -0.002 0.000 0.279 505 C C 2.456 177.351 174.990 -0.159 0.000 1.302 505 C CA -0.092 58.850 59.018 -0.126 0.000 1.720 505 C CB -1.098 26.576 27.740 -0.110 0.000 2.030 505 C HN 0.487 nan 8.230 nan 0.000 0.490 506 I N 1.969 122.378 120.570 -0.269 0.000 2.163 506 I HA -0.188 3.981 4.170 -0.002 0.000 0.243 506 I C 2.812 178.747 176.117 -0.304 0.000 1.085 506 I CA 2.065 63.198 61.300 -0.280 0.000 1.347 506 I CB -1.738 36.051 38.000 -0.352 0.000 1.044 506 I HN 0.267 nan 8.210 nan 0.000 0.408 507 A N 0.953 123.454 122.820 -0.531 0.000 1.892 507 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 507 A C 2.568 180.195 177.584 0.071 0.000 1.188 507 A CA 2.384 54.173 52.037 -0.414 0.000 0.631 507 A CB -0.875 17.737 19.000 -0.647 0.000 0.822 507 A HN 0.442 nan 8.150 nan 0.000 0.447 508 A N -0.523 122.415 122.820 0.196 0.000 1.933 508 A HA -0.003 4.316 4.320 -0.002 0.000 0.218 508 A C 2.139 179.789 177.584 0.110 0.000 1.175 508 A CA 1.463 53.641 52.037 0.235 0.000 0.628 508 A CB -0.550 18.491 19.000 0.068 0.000 0.814 508 A HN 0.484 nan 8.150 nan 0.000 0.444 509 L N -0.669 120.573 121.223 0.031 0.000 2.217 509 L HA 0.001 4.340 4.340 -0.002 0.000 0.211 509 L C 1.976 178.865 176.870 0.032 0.000 1.107 509 L CA 0.202 55.052 54.840 0.017 0.000 0.783 509 L CB -0.783 41.264 42.059 -0.020 0.000 0.919 509 L HN 0.441 nan 8.230 nan 0.000 0.442 513 T N 1.316 115.922 114.554 0.087 0.000 2.812 513 T HA 0.562 4.911 4.350 -0.002 0.000 0.294 513 T C -0.879 173.855 174.700 0.058 0.000 1.159 513 T CA -0.252 61.884 62.100 0.059 0.000 1.008 513 T CB 2.059 70.957 68.868 0.049 0.000 1.289 513 T HN 0.899 nan 8.240 nan 0.000 0.514 514 E N 2.390 122.617 120.200 0.045 0.000 2.415 514 E HA 0.405 4.754 4.350 -0.002 0.000 0.263 514 E C -0.491 176.142 176.600 0.054 0.000 0.995 514 E CA -0.326 56.102 56.400 0.045 0.000 0.915 514 E CB 0.449 30.173 29.700 0.040 0.000 0.951 514 E HN 0.295 nan 8.360 nan 0.000 0.449 515 R N 2.238 122.774 120.500 0.059 0.000 2.668 515 R HA 0.262 4.601 4.340 -0.002 0.000 0.272 515 R C -1.176 175.175 176.300 0.085 0.000 1.019 515 R CA -1.092 55.052 56.100 0.073 0.000 0.894 515 R CB 1.224 31.564 30.300 0.067 0.000 1.228 515 R HN 0.756 nan 8.270 nan 0.000 0.460 516 H N -0.578 118.505 119.070 0.021 0.000 2.562 516 H HA 0.393 4.948 4.556 -0.002 0.000 0.352 516 H C 1.179 176.517 175.328 0.017 0.000 1.125 516 H CA 1.804 57.863 56.048 0.018 0.000 1.379 516 H CB 0.947 30.721 29.762 0.020 0.000 1.464 516 H HN 0.861 nan 8.280 nan 0.000 0.563 517 G N 3.128 111.521 108.800 -0.678 0.000 2.175 517 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.244 517 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.244 517 G C -0.562 174.225 174.900 -0.188 0.000 0.982 517 G CA 0.039 44.907 45.100 -0.386 0.000 0.641 517 G HN 0.583 nan 8.290 nan 0.000 0.527 518 L N 1.301 122.433 121.223 -0.151 0.000 2.385 518 L HA 0.372 4.711 4.340 -0.002 0.000 0.281 518 L C 1.748 178.565 176.870 -0.088 0.000 1.106 518 L CA 0.557 55.345 54.840 -0.086 0.000 0.856 518 L CB 0.896 42.924 42.059 -0.051 0.000 1.186 518 L HN 0.211 nan 8.230 nan 0.000 0.453 519 K N 2.189 122.543 120.400 -0.076 0.000 2.281 519 K HA -0.086 4.234 4.320 -0.002 0.000 0.203 519 K C -0.135 176.432 176.600 -0.055 0.000 1.046 519 K CA 1.171 57.419 56.287 -0.065 0.000 0.938 519 K CB 0.149 32.614 32.500 -0.058 0.000 0.737 519 K HN 0.567 nan 8.250 nan 0.000 0.458 520 E N -0.446 119.721 120.200 -0.055 0.000 3.386 520 E HA 0.096 4.445 4.350 -0.002 0.000 0.236 520 E C -2.380 174.198 176.600 -0.036 0.000 1.227 520 E CA -1.368 55.005 56.400 -0.045 0.000 0.970 520 E CB 1.513 31.184 29.700 -0.049 0.000 1.343 520 E HN -0.061 nan 8.360 nan 0.000 0.397 521 P HA -0.210 nan 4.420 nan 0.000 0.218 521 P C 0.836 178.131 177.300 -0.009 0.000 1.148 521 P CA 1.199 64.289 63.100 -0.016 0.000 0.822 521 P CB 0.362 32.054 31.700 -0.013 0.000 0.784 522 K N -0.479 119.914 120.400 -0.012 0.000 2.001 522 K HA -0.044 4.275 4.320 -0.002 0.000 0.208 522 K C 2.013 178.608 176.600 -0.009 0.000 1.048 522 K CA 1.152 57.434 56.287 -0.008 0.000 0.932 522 K CB -0.771 31.723 32.500 -0.010 0.000 0.715 522 K HN -0.051 nan 8.250 nan 0.000 0.437 523 R N 0.767 121.256 120.500 -0.018 0.000 2.261 523 R HA -0.064 4.275 4.340 -0.002 0.000 0.236 523 R C 1.947 178.237 176.300 -0.016 0.000 1.141 523 R CA 0.775 56.861 56.100 -0.022 0.000 1.001 523 R CB -0.750 29.526 30.300 -0.039 0.000 0.866 523 R HN 0.128 nan 8.270 nan 0.000 0.468 524 V N 0.000 119.910 119.914 -0.008 0.000 2.436 524 V HA -0.080 4.039 4.120 -0.002 0.000 0.240 524 V C 2.262 178.368 176.094 0.020 0.000 1.040 524 V CA 1.077 63.383 62.300 0.011 0.000 1.052 524 V CB -0.356 31.476 31.823 0.015 0.000 0.707 524 V HN 0.253 nan 8.190 nan 0.000 0.469 525 E N 0.168 120.377 120.200 0.014 0.000 2.265 525 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 525 E C 2.002 178.610 176.600 0.012 0.000 0.996 525 E CA 1.168 57.577 56.400 0.015 0.000 0.832 525 E CB 0.145 29.852 29.700 0.012 0.000 0.756 525 E HN 0.621 nan 8.360 nan 0.000 0.491 526 E N 0.471 120.676 120.200 0.009 0.000 2.031 526 E HA -0.139 4.211 4.350 -0.002 0.000 0.193 526 E C 1.990 178.597 176.600 0.011 0.000 0.994 526 E CA 0.943 57.347 56.400 0.007 0.000 0.800 526 E CB -0.115 29.586 29.700 0.002 0.000 0.752 526 E HN 0.256 nan 8.360 nan 0.000 0.447 527 L N 0.396 121.629 121.223 0.017 0.000 1.994 527 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 527 L C 2.714 179.596 176.870 0.020 0.000 1.071 527 L CA 1.637 56.490 54.840 0.023 0.000 0.745 527 L CB -0.428 41.657 42.059 0.044 0.000 0.892 527 L HN 0.324 nan 8.230 nan 0.000 0.431 528 Q N 0.380 120.196 119.800 0.026 0.000 2.012 528 Q HA -0.317 4.022 4.340 -0.002 0.000 0.211 528 Q C 1.840 177.846 176.000 0.010 0.000 1.009 528 Q CA 2.759 58.574 55.803 0.021 0.000 0.866 528 Q CB -0.255 28.497 28.738 0.024 0.000 0.945 528 Q HN 0.588 nan 8.270 nan 0.000 0.414 529 N N -0.369 118.336 118.700 0.009 0.000 2.094 529 N HA -0.190 4.549 4.740 -0.002 0.000 0.191 529 N C 1.820 177.331 175.510 0.002 0.000 1.023 529 N CA 1.375 54.428 53.050 0.004 0.000 0.857 529 N CB -0.077 38.413 38.487 0.005 0.000 1.013 529 N HN 0.236 nan 8.380 nan 0.000 0.426 530 K N 0.926 121.329 120.400 0.004 0.000 2.032 530 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 530 K C 2.063 178.662 176.600 -0.002 0.000 1.048 530 K CA 1.088 57.377 56.287 0.003 0.000 0.927 530 K CB -0.202 32.301 32.500 0.006 0.000 0.712 530 K HN 0.211 nan 8.250 nan 0.000 0.441 531 I N 0.924 121.493 120.570 -0.003 0.000 2.286 531 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 531 I C 2.241 178.348 176.117 -0.016 0.000 1.115 531 I CA 0.994 62.287 61.300 -0.011 0.000 1.392 531 I CB -0.358 37.636 38.000 -0.010 0.000 1.065 531 I HN -0.053 nan 8.210 nan 0.000 0.418 532 V N 1.237 121.143 119.914 -0.012 0.000 2.295 532 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 532 V C 1.978 178.060 176.094 -0.021 0.000 1.049 532 V CA 2.448 64.738 62.300 -0.016 0.000 1.024 532 V CB -1.056 30.761 31.823 -0.010 0.000 0.648 532 V HN 0.490 nan 8.190 nan 0.000 0.447 533 N N -0.623 118.066 118.700 -0.019 0.000 2.120 533 N HA -0.231 4.508 4.740 -0.002 0.000 0.188 533 N C 1.979 177.461 175.510 -0.046 0.000 1.024 533 N CA 1.519 54.551 53.050 -0.030 0.000 0.852 533 N CB -0.394 38.083 38.487 -0.017 0.000 1.003 533 N HN 0.548 nan 8.380 nan 0.000 0.424 534 C N 0.890 120.173 119.300 -0.029 0.000 2.398 534 C HA -0.095 4.364 4.460 -0.002 0.000 0.276 534 C C 2.540 177.515 174.990 -0.025 0.000 1.222 534 C CA 0.690 59.694 59.018 -0.024 0.000 1.746 534 C CB -1.160 26.574 27.740 -0.011 0.000 2.039 534 C HN 0.462 nan 8.230 nan 0.000 0.470 535 L N 1.205 122.415 121.223 -0.022 0.000 2.141 535 L HA -0.042 4.297 4.340 -0.002 0.000 0.209 535 L C 2.509 179.386 176.870 0.011 0.000 1.094 535 L CA 1.916 56.759 54.840 0.004 0.000 0.763 535 L CB -0.870 41.181 42.059 -0.014 0.000 0.908 535 L HN 0.349 nan 8.230 nan 0.000 0.437 536 K N -0.444 119.932 120.400 -0.040 0.000 2.002 536 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 536 K C 1.780 178.271 176.600 -0.181 0.000 1.048 536 K CA 1.716 57.960 56.287 -0.071 0.000 0.930 536 K CB -0.304 32.156 32.500 -0.067 0.000 0.714 536 K HN 0.349 nan 8.250 nan 0.000 0.438 537 D N -0.275 119.940 120.400 -0.308 0.000 2.178 537 D HA -0.170 4.469 4.640 -0.002 0.000 0.202 537 D C 1.845 177.640 176.300 -0.842 0.000 0.974 537 D CA 1.000 54.520 54.000 -0.800 0.000 0.841 537 D CB -0.234 40.042 40.800 -0.873 0.000 0.953 537 D HN 0.330 nan 8.370 nan 0.000 0.478 538 H N 0.851 119.693 119.070 -0.381 0.000 2.389 538 H HA -0.045 4.511 4.556 -0.001 0.000 0.299 538 H C 1.859 177.139 175.328 -0.079 0.000 1.081 538 H CA 0.866 56.824 56.048 -0.150 0.000 1.345 538 H CB 0.278 30.015 29.762 -0.042 0.000 1.393 538 H HN -0.060 nan 8.280 nan 0.000 0.520 539 V N 1.084 120.948 119.914 -0.083 0.000 2.548 539 V HA -0.189 3.930 4.120 -0.002 0.000 0.249 539 V C 2.865 178.897 176.094 -0.104 0.000 1.055 539 V CA 1.854 64.121 62.300 -0.056 0.000 1.065 539 V CB -0.604 31.270 31.823 0.086 0.000 0.681 539 V HN 0.662 nan 8.190 nan 0.000 0.462 540 T N -2.035 112.439 114.554 -0.134 0.000 2.735 540 T HA -0.107 4.242 4.350 -0.002 0.000 0.256 540 T C 1.906 176.650 174.700 0.074 0.000 1.042 540 T CA 1.076 63.145 62.100 -0.052 0.000 1.147 540 T CB -0.812 68.016 68.868 -0.068 0.000 0.865 540 T HN 0.359 nan 8.240 nan 0.000 0.421 541 F N 2.623 122.533 119.950 -0.067 0.000 2.111 541 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 541 F C 1.619 177.353 175.800 -0.110 0.000 1.088 541 F CA 0.685 58.641 58.000 -0.073 0.000 1.243 541 F CB -0.435 38.528 39.000 -0.062 0.000 0.996 541 F HN 0.235 nan 8.300 nan 0.000 0.483 542 N N 1.021 119.724 118.700 0.005 0.000 2.597 542 N HA 0.099 4.838 4.740 -0.002 0.000 0.269 542 N C -0.813 174.644 175.510 -0.088 0.000 1.204 542 N CA 0.161 53.156 53.050 -0.092 0.000 0.947 542 N CB -0.069 38.267 38.487 -0.252 0.000 1.258 542 N HN 0.496 nan 8.380 nan 0.000 0.508 550 N N -1.190 117.557 118.700 0.078 0.000 2.878 550 N HA -0.289 4.450 4.740 -0.002 0.000 0.247 550 N C 0.482 176.051 175.510 0.099 0.000 1.021 550 N CA 0.904 53.995 53.050 0.067 0.000 0.873 550 N CB -1.010 37.508 38.487 0.052 0.000 1.128 550 N HN 0.461 nan 8.380 nan 0.000 0.571 551 Y N 0.693 120.993 120.300 0.000 0.000 2.479 551 Y HA 0.209 4.758 4.550 -0.001 0.000 0.283 551 Y C 2.036 177.937 175.900 0.003 0.000 1.109 551 Y CA 0.343 58.445 58.100 0.002 0.000 1.239 551 Y CB 0.075 38.538 38.460 0.004 0.000 1.108 551 Y HN 0.213 nan 8.280 nan 0.000 0.548 552 L N -0.328 120.943 121.223 0.081 0.000 2.131 552 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 552 L C 1.707 178.541 176.870 -0.061 0.000 1.092 552 L CA 2.122 56.967 54.840 0.008 0.000 0.759 552 L CB -0.915 41.171 42.059 0.045 0.000 0.903 552 L HN 0.242 nan 8.230 nan 0.000 0.435 553 S N -0.148 115.525 115.700 -0.045 0.000 2.461 553 S HA -0.101 4.368 4.470 -0.002 0.000 0.228 553 S C 1.728 176.279 174.600 -0.081 0.000 1.005 553 S CA 0.817 58.988 58.200 -0.047 0.000 0.942 553 S CB 0.067 63.255 63.200 -0.020 0.000 0.776 553 S HN 0.314 nan 8.310 nan 0.000 0.514 554 K N 1.173 121.489 120.400 -0.139 0.000 2.296 554 K HA 0.185 4.504 4.320 -0.002 0.000 0.200 554 K C 1.496 177.967 176.600 -0.216 0.000 1.048 554 K CA 0.577 56.761 56.287 -0.171 0.000 0.966 554 K CB -0.294 32.079 32.500 -0.213 0.000 0.754 554 K HN 0.137 nan 8.250 nan 0.000 0.466 555 L N -0.045 121.017 121.223 -0.269 0.000 2.049 555 L HA 0.000 4.339 4.340 -0.002 0.000 0.203 555 L C 1.658 178.458 176.870 -0.117 0.000 1.074 555 L CA 1.193 55.899 54.840 -0.224 0.000 0.749 555 L CB -0.694 41.229 42.059 -0.227 0.000 0.907 555 L HN 0.099 nan 8.230 nan 0.000 0.439 556 L N -0.416 120.753 121.223 -0.090 0.000 2.191 556 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 556 L C 2.420 179.270 176.870 -0.032 0.000 1.103 556 L CA 1.647 56.455 54.840 -0.053 0.000 0.769 556 L CB -1.905 40.130 42.059 -0.040 0.000 0.908 556 L HN 0.310 nan 8.230 nan 0.000 0.438 557 G N -1.202 107.574 108.800 -0.040 0.000 2.625 557 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.214 557 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.214 557 G C 1.745 176.655 174.900 0.016 0.000 1.132 557 G CA 0.217 45.307 45.100 -0.015 0.000 0.782 557 G HN 0.187 nan 8.290 nan 0.000 0.538 558 K N -0.079 120.330 120.400 0.016 0.000 2.365 558 K HA 0.229 4.548 4.320 -0.002 0.000 0.197 558 K C 2.354 179.040 176.600 0.142 0.000 1.042 558 K CA 0.055 56.401 56.287 0.098 0.000 0.987 558 K CB -0.079 32.456 32.500 0.057 0.000 0.779 558 K HN 0.357 nan 8.250 nan 0.000 0.484 559 L N 0.680 121.938 121.223 0.058 0.000 2.005 559 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 559 L C -0.680 176.206 176.870 0.026 0.000 1.072 559 L CA 1.322 56.183 54.840 0.034 0.000 0.744 559 L CB -1.398 40.663 42.059 0.003 0.000 0.895 559 L HN 0.019 nan 8.230 nan 0.000 0.433 560 P HA -0.151 nan 4.420 nan 0.000 0.218 560 P C 1.254 178.569 177.300 0.024 0.000 1.149 560 P CA 1.197 64.306 63.100 0.016 0.000 0.817 560 P CB 0.060 31.769 31.700 0.016 0.000 0.785 561 E N -0.914 119.326 120.200 0.067 0.000 2.106 561 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 561 E C 1.826 178.430 176.600 0.006 0.000 0.984 561 E CA 0.663 57.124 56.400 0.103 0.000 0.806 561 E CB -0.579 29.263 29.700 0.236 0.000 0.750 561 E HN 0.125 nan 8.360 nan 0.000 0.458 562 L N 1.356 122.556 121.223 -0.039 0.000 1.994 562 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 562 L C 2.365 179.133 176.870 -0.170 0.000 1.071 562 L CA 1.818 56.490 54.840 -0.280 0.000 0.745 562 L CB -0.378 41.604 42.059 -0.129 0.000 0.892 562 L HN -0.112 nan 8.230 nan 0.000 0.431 563 R N -1.291 119.161 120.500 -0.079 0.000 2.105 563 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 563 R C 1.996 178.260 176.300 -0.060 0.000 1.135 563 R CA 1.973 58.036 56.100 -0.062 0.000 0.967 563 R CB -0.346 29.925 30.300 -0.048 0.000 0.861 563 R HN 0.480 nan 8.270 nan 0.000 0.442 564 T N 1.195 115.722 114.554 -0.045 0.000 2.777 564 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 564 T C 1.704 176.398 174.700 -0.011 0.000 1.040 564 T CA 0.999 63.083 62.100 -0.028 0.000 1.141 564 T CB -0.151 68.716 68.868 -0.001 0.000 0.868 564 T HN 0.191 nan 8.240 nan 0.000 0.444 565 L N 0.682 121.896 121.223 -0.014 0.000 2.013 565 L HA -0.174 4.165 4.340 -0.002 0.000 0.212 565 L C 2.363 179.353 176.870 0.199 0.000 1.073 565 L CA 1.480 56.369 54.840 0.082 0.000 0.753 565 L CB -0.432 41.558 42.059 -0.115 0.000 0.890 565 L HN 0.389 nan 8.230 nan 0.000 0.432 566 C N -0.649 118.703 119.300 0.085 0.000 2.437 566 C HA -0.095 4.364 4.460 -0.002 0.000 0.283 566 C C 2.779 177.686 174.990 -0.137 0.000 1.424 566 C CA 1.057 60.108 59.018 0.056 0.000 1.782 566 C CB -1.295 26.468 27.740 0.038 0.000 1.833 566 C HN 0.701 nan 8.230 nan 0.000 0.532 567 T N -1.141 113.338 114.554 -0.125 0.000 2.867 567 T HA -0.191 4.158 4.350 -0.002 0.000 0.268 567 T C 1.564 176.129 174.700 -0.225 0.000 1.057 567 T CA 1.224 63.225 62.100 -0.165 0.000 1.136 567 T CB -0.352 68.441 68.868 -0.125 0.000 0.874 567 T HN 0.629 nan 8.240 nan 0.000 0.466 568 Q N 0.749 120.388 119.800 -0.270 0.000 2.224 568 Q HA 0.109 4.448 4.340 -0.002 0.000 0.203 568 Q C 2.679 178.131 176.000 -0.913 0.000 0.970 568 Q CA 1.088 56.649 55.803 -0.404 0.000 0.865 568 Q CB -0.473 28.140 28.738 -0.208 0.000 0.922 568 Q HN 0.729 nan 8.270 nan 0.000 0.445 569 G N 0.750 108.728 108.800 -1.371 0.000 2.422 569 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 569 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 569 G C 1.359 175.919 174.900 -0.567 0.000 1.140 569 G CA 0.384 44.441 45.100 -1.739 0.000 0.775 569 G HN 0.174 nan 8.290 nan 0.000 0.545 570 L N -0.205 120.839 121.223 -0.299 0.000 2.056 570 L HA -0.095 4.245 4.340 -0.002 0.000 0.207 570 L C 3.155 180.113 176.870 0.146 0.000 1.078 570 L CA 1.041 55.894 54.840 0.021 0.000 0.749 570 L CB -0.424 41.593 42.059 -0.070 0.000 0.901 570 L HN 0.265 nan 8.230 nan 0.000 0.433 571 Q N -0.422 119.371 119.800 -0.011 0.000 2.084 571 Q HA -0.257 4.083 4.340 -0.002 0.000 0.202 571 Q C 2.286 178.386 176.000 0.166 0.000 0.978 571 Q CA 1.440 57.301 55.803 0.096 0.000 0.844 571 Q CB -0.196 28.546 28.738 0.006 0.000 0.898 571 Q HN 0.237 nan 8.270 nan 0.000 0.426 572 R N 1.314 121.823 120.500 0.014 0.000 2.081 572 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 572 R C 1.820 178.217 176.300 0.161 0.000 1.131 572 R CA 1.501 57.638 56.100 0.061 0.000 0.960 572 R CB -0.516 29.750 30.300 -0.056 0.000 0.856 572 R HN 0.276 nan 8.270 nan 0.000 0.436 573 I N -0.257 120.406 120.570 0.155 0.000 2.394 573 I HA -0.185 3.985 4.170 -0.002 0.000 0.251 573 I C 1.990 178.059 176.117 -0.081 0.000 1.136 573 I CA 1.018 62.385 61.300 0.111 0.000 1.425 573 I CB -0.282 37.785 38.000 0.110 0.000 1.079 573 I HN 0.155 nan 8.210 nan 0.000 0.425 574 F N 0.736 120.603 119.950 -0.140 0.000 2.146 574 F HA -0.314 4.212 4.527 -0.002 0.000 0.298 574 F C 2.538 178.288 175.800 -0.084 0.000 1.096 574 F CA 1.534 59.429 58.000 -0.174 0.000 1.275 574 F CB -0.344 38.713 39.000 0.094 0.000 1.008 574 F HN 0.028 nan 8.300 nan 0.000 0.480 575 Y N 0.911 121.187 120.300 -0.040 0.000 2.145 575 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 575 Y C 2.003 177.813 175.900 -0.149 0.000 1.145 575 Y CA 2.046 60.080 58.100 -0.111 0.000 1.148 575 Y CB -0.560 37.896 38.460 -0.007 0.000 0.981 575 Y HN 0.065 nan 8.280 nan 0.000 0.507 576 L N 0.217 121.354 121.223 -0.143 0.000 2.079 576 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 576 L C 2.341 179.065 176.870 -0.244 0.000 1.081 576 L CA 1.714 56.463 54.840 -0.151 0.000 0.752 576 L CB -0.503 41.624 42.059 0.113 0.000 0.896 576 L HN 0.201 nan 8.230 nan 0.000 0.433 577 K N -0.078 120.140 120.400 -0.304 0.000 2.148 577 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 577 K C 2.067 178.439 176.600 -0.381 0.000 1.050 577 K CA 0.979 57.068 56.287 -0.331 0.000 0.942 577 K CB -0.043 32.209 32.500 -0.413 0.000 0.724 577 K HN 0.253 nan 8.250 nan 0.000 0.446 578 L N 0.595 121.501 121.223 -0.529 0.000 2.095 578 L HA -0.107 4.233 4.340 -0.002 0.000 0.204 578 L C 2.542 179.168 176.870 -0.406 0.000 1.080 578 L CA 1.065 55.610 54.840 -0.491 0.000 0.759 578 L CB -0.270 41.439 42.059 -0.583 0.000 0.914 578 L HN 0.239 nan 8.230 nan 0.000 0.439 579 E N 0.511 120.386 120.200 -0.542 0.000 2.265 579 E HA -0.300 4.049 4.350 -0.002 0.000 0.196 579 E C 0.458 176.915 176.600 -0.239 0.000 0.996 579 E CA 0.863 57.007 56.400 -0.427 0.000 0.832 579 E CB 0.093 29.443 29.700 -0.584 0.000 0.756 579 E HN 0.374 nan 8.360 nan 0.000 0.491 580 D N -0.464 119.804 120.400 -0.220 0.000 2.860 580 D HA -0.231 4.408 4.640 -0.002 0.000 0.229 580 D C 0.643 176.895 176.300 -0.081 0.000 1.169 580 D CA 0.733 54.654 54.000 -0.133 0.000 0.737 580 D CB -1.179 39.549 40.800 -0.120 0.000 1.080 580 D HN 0.425 nan 8.370 nan 0.000 0.424 581 L N -0.790 120.389 121.223 -0.073 0.000 2.109 581 L HA 0.095 4.434 4.340 -0.002 0.000 0.207 581 L C 0.811 177.681 176.870 -0.001 0.000 1.086 581 L CA 1.312 56.133 54.840 -0.032 0.000 0.760 581 L CB 0.275 42.322 42.059 -0.021 0.000 0.910 581 L HN 0.189 nan 8.230 nan 0.000 0.437 582 V N 0.848 120.775 119.914 0.022 0.000 2.722 582 V HA 0.385 4.504 4.120 -0.002 0.000 0.260 582 V C -2.581 173.596 176.094 0.138 0.000 0.941 582 V CA -1.502 60.846 62.300 0.080 0.000 0.888 582 V CB 1.055 32.940 31.823 0.103 0.000 1.059 582 V HN 0.019 nan 8.190 nan 0.000 0.486 583 P HA 0.233 nan 4.420 nan 0.000 0.266 583 P C -2.675 174.593 177.300 -0.054 0.000 1.193 583 P CA -0.405 62.687 63.100 -0.012 0.000 0.770 583 P CB -0.035 31.632 31.700 -0.055 0.000 0.836 584 P HA 0.192 nan 4.420 nan 0.000 0.271 584 P C -2.304 174.743 177.300 -0.423 0.000 1.216 584 P CA -0.932 61.780 63.100 -0.648 0.000 0.776 584 P CB -0.510 30.874 31.700 -0.527 0.000 0.881 585 P HA 0.021 nan 4.420 nan 0.000 0.274 585 P C 0.587 177.770 177.300 -0.195 0.000 1.260 585 P CA -0.097 62.858 63.100 -0.242 0.000 0.793 585 P CB 0.330 31.905 31.700 -0.209 0.000 1.048 586 A N 0.653 123.400 122.820 -0.121 0.000 1.883 586 A HA -0.218 4.102 4.320 -0.002 0.000 0.217 586 A C 2.051 179.584 177.584 -0.086 0.000 1.186 586 A CA 1.860 53.846 52.037 -0.085 0.000 0.624 586 A CB -1.714 17.253 19.000 -0.055 0.000 0.822 586 A HN 0.572 nan 8.150 nan 0.000 0.444 587 I N -0.068 120.444 120.570 -0.096 0.000 2.248 587 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 587 I C 1.869 177.921 176.117 -0.109 0.000 1.107 587 I CA 1.422 62.666 61.300 -0.092 0.000 1.373 587 I CB -0.092 37.850 38.000 -0.097 0.000 1.055 587 I HN 0.315 nan 8.210 nan 0.000 0.418 588 I N -0.062 120.408 120.570 -0.168 0.000 2.500 588 I HA -0.158 4.011 4.170 -0.002 0.000 0.252 588 I C 1.995 178.060 176.117 -0.087 0.000 1.142 588 I CA 1.014 62.204 61.300 -0.183 0.000 1.451 588 I CB -1.431 36.330 38.000 -0.400 0.000 1.093 588 I HN 0.241 nan 8.210 nan 0.000 0.430 589 D N 1.127 121.473 120.400 -0.089 0.000 2.117 589 D HA -0.191 4.448 4.640 -0.002 0.000 0.198 589 D C 2.166 178.528 176.300 0.104 0.000 0.982 589 D CA 1.097 55.101 54.000 0.007 0.000 0.828 589 D CB 0.073 40.854 40.800 -0.031 0.000 0.967 589 D HN 0.276 nan 8.370 nan 0.000 0.464 590 K N 0.709 121.130 120.400 0.035 0.000 2.057 590 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 590 K C 2.144 178.769 176.600 0.042 0.000 1.049 590 K CA 0.535 56.843 56.287 0.036 0.000 0.931 590 K CB -0.159 32.343 32.500 0.004 0.000 0.714 590 K HN 0.042 nan 8.250 nan 0.000 0.440 591 L N 1.192 122.433 121.223 0.030 0.000 2.043 591 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 591 L C 2.044 178.966 176.870 0.085 0.000 1.075 591 L CA 1.848 56.712 54.840 0.041 0.000 0.752 591 L CB -1.005 41.075 42.059 0.036 0.000 0.891 591 L HN 0.256 nan 8.230 nan 0.000 0.432 592 F N 0.779 120.708 119.950 -0.035 0.000 2.046 592 F HA -0.258 4.268 4.527 -0.002 0.000 0.297 592 F C 2.390 178.178 175.800 -0.020 0.000 1.123 592 F CA 1.963 59.950 58.000 -0.022 0.000 1.199 592 F CB -0.536 38.460 39.000 -0.006 0.000 0.972 592 F HN 0.040 nan 8.300 nan 0.000 0.474 593 L N -0.159 121.045 121.223 -0.031 0.000 2.046 593 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 593 L C 2.177 178.966 176.870 -0.134 0.000 1.077 593 L CA 1.537 56.294 54.840 -0.138 0.000 0.747 593 L CB -0.950 41.112 42.059 0.006 0.000 0.896 593 L HN 0.124 nan 8.230 nan 0.000 0.432 594 D N -0.533 119.827 120.400 -0.066 0.000 2.178 594 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 594 D C 2.088 178.338 176.300 -0.085 0.000 0.980 594 D CA 1.540 55.509 54.000 -0.051 0.000 0.842 594 D CB -0.101 40.689 40.800 -0.017 0.000 0.948 594 D HN 0.301 nan 8.370 nan 0.000 0.472 595 T N 0.803 115.286 114.554 -0.119 0.000 3.043 595 T HA 0.007 4.357 4.350 -0.002 0.000 0.263 595 T C 0.795 175.359 174.700 -0.227 0.000 1.094 595 T CA -0.355 61.662 62.100 -0.138 0.000 1.127 595 T CB 0.133 68.938 68.868 -0.105 0.000 0.905 595 T HN -0.050 nan 8.240 nan 0.000 0.490 596 L N 3.863 124.895 121.223 -0.318 0.000 2.578 596 L HA 0.089 4.428 4.340 -0.002 0.000 0.279 596 L C -0.674 175.987 176.870 -0.348 0.000 1.227 596 L CA -1.427 53.178 54.840 -0.391 0.000 0.900 596 L CB 0.296 42.112 42.059 -0.404 0.000 1.144 596 L HN 0.024 nan 8.230 nan 0.000 0.496 597 P HA -0.137 nan 4.420 nan 0.000 0.218 597 P C -0.272 176.792 177.300 -0.393 0.000 1.149 597 P CA 1.421 64.209 63.100 -0.519 0.000 0.817 597 P CB 0.165 31.400 31.700 -0.775 0.000 0.785 598 F N 0.000 119.892 119.950 -0.097 0.000 2.286 598 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 598 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 598 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574