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 3h9z_1_B DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.035 176.094 -0.098 0.000 1.182 336 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 336 V CB 0.000 31.734 31.823 -0.149 0.000 1.184 337 S N 2.529 118.162 115.700 -0.111 0.000 2.599 337 S HA 1.015 5.485 4.470 -0.000 0.000 0.287 337 S C -0.607 173.803 174.600 -0.317 0.000 1.105 337 S CA -0.215 57.854 58.200 -0.219 0.000 0.899 337 S CB 2.558 65.646 63.200 -0.187 0.000 1.100 337 S HN 2.121 nan 8.310 nan 0.000 0.482 338 A N 1.261 123.753 122.820 -0.547 0.000 2.449 338 A HA 0.819 5.139 4.320 -0.000 0.000 0.302 338 A C -1.895 175.308 177.584 -0.635 0.000 1.048 338 A CA -0.743 51.047 52.037 -0.412 0.000 0.708 338 A CB 0.926 19.784 19.000 -0.238 0.000 1.274 338 A HN 0.830 nan 8.150 nan 0.000 0.410 339 Y N 0.589 120.887 120.300 -0.003 0.000 2.492 339 Y HA 0.667 5.217 4.550 -0.000 0.000 0.346 339 Y C -0.659 175.262 175.900 0.035 0.000 0.997 339 Y CA -0.866 57.244 58.100 0.018 0.000 1.025 339 Y CB 2.442 40.915 38.460 0.021 0.000 1.263 339 Y HN 0.613 nan 8.280 nan 0.000 0.454 340 L N 3.266 124.613 121.223 0.206 0.000 2.406 340 L HA 0.698 5.038 4.340 -0.000 0.000 0.272 340 L C -0.426 176.552 176.870 0.180 0.000 0.980 340 L CA -0.465 54.487 54.840 0.186 0.000 0.831 340 L CB 1.655 43.816 42.059 0.169 0.000 1.253 340 L HN 0.683 nan 8.230 nan 0.000 0.406 341 S N 4.235 120.027 115.700 0.153 0.000 2.722 341 S HA 0.790 5.260 4.470 -0.000 0.000 0.292 341 S C 0.054 174.692 174.600 0.064 0.000 1.135 341 S CA -0.890 57.366 58.200 0.093 0.000 1.003 341 S CB 1.659 64.885 63.200 0.044 0.000 1.067 341 S HN 0.666 nan 8.310 nan 0.000 0.546 342 R N 0.232 120.746 120.500 0.022 0.000 2.607 342 R HA 0.560 4.900 4.340 -0.000 0.000 0.261 342 R C -2.628 173.489 176.300 -0.305 0.000 1.051 342 R CA -2.107 53.935 56.100 -0.096 0.000 1.110 342 R CB 0.065 30.436 30.300 0.118 0.000 1.158 342 R HN 0.451 nan 8.270 nan 0.000 0.543 343 P HA 0.021 nan 4.420 nan 0.000 0.274 343 P C -0.727 176.371 177.300 -0.337 0.000 1.231 343 P CA -0.406 62.360 63.100 -0.557 0.000 0.790 343 P CB 0.825 31.992 31.700 -0.888 0.000 0.951 344 S N 1.965 117.533 115.700 -0.219 0.000 2.564 344 S HA 0.211 4.681 4.470 -0.000 0.000 0.278 344 S C -1.752 172.775 174.600 -0.121 0.000 1.333 344 S CA -0.788 57.353 58.200 -0.100 0.000 1.048 344 S CB 0.249 63.453 63.200 0.007 0.000 0.900 344 S HN 0.226 nan 8.310 nan 0.000 0.505 345 P HA -0.120 nan 4.420 nan 0.000 0.216 345 P C 1.153 178.520 177.300 0.112 0.000 1.150 345 P CA 0.872 64.000 63.100 0.047 0.000 0.843 345 P CB -0.089 31.738 31.700 0.211 0.000 0.787 346 F N 1.328 121.271 119.950 -0.012 0.000 2.046 346 F HA -0.216 4.311 4.527 0.000 0.000 0.297 346 F C 1.683 177.449 175.800 -0.056 0.000 1.123 346 F CA 1.864 59.863 58.000 -0.003 0.000 1.199 346 F CB -0.946 38.051 39.000 -0.004 0.000 0.972 346 F HN -0.159 nan 8.300 nan 0.000 0.474 347 D N 0.138 120.431 120.400 -0.178 0.000 2.178 347 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 347 D C 2.193 178.273 176.300 -0.367 0.000 0.980 347 D CA 1.162 54.962 54.000 -0.333 0.000 0.842 347 D CB -0.494 40.179 40.800 -0.212 0.000 0.948 347 D HN 0.329 nan 8.370 nan 0.000 0.472 348 L N -1.022 119.946 121.223 -0.425 0.000 2.131 348 L HA 0.028 4.368 4.340 -0.000 0.000 0.206 348 L C 1.537 178.073 176.870 -0.556 0.000 1.087 348 L CA 1.549 56.026 54.840 -0.604 0.000 0.767 348 L CB -0.239 41.278 42.059 -0.904 0.000 0.917 348 L HN -0.046 nan 8.230 nan 0.000 0.441 349 F N -2.470 117.399 119.950 -0.135 0.000 2.680 349 F HA 0.153 4.680 4.527 -0.000 0.000 0.290 349 F C 1.888 177.606 175.800 -0.136 0.000 1.114 349 F CA -0.282 57.658 58.000 -0.100 0.000 1.333 349 F CB 0.252 39.219 39.000 -0.056 0.000 1.091 349 F HN -0.120 nan 8.300 nan 0.000 0.606 350 I N 0.184 120.707 120.570 -0.078 0.000 2.681 350 I HA 0.023 4.193 4.170 -0.000 0.000 0.247 350 I C 2.084 178.029 176.117 -0.287 0.000 1.091 350 I CA 1.046 62.240 61.300 -0.176 0.000 1.442 350 I CB -1.050 36.804 38.000 -0.244 0.000 1.219 350 I HN 0.023 nan 8.210 nan 0.000 0.451 351 R N 1.165 121.361 120.500 -0.507 0.000 2.193 351 R HA -0.001 4.339 4.340 -0.000 0.000 0.213 351 R C 0.300 176.457 176.300 -0.239 0.000 1.055 351 R CA 0.146 56.017 56.100 -0.380 0.000 0.995 351 R CB -0.008 30.009 30.300 -0.472 0.000 0.893 351 R HN 0.259 nan 8.270 nan 0.000 0.459 352 K N 0.866 121.128 120.400 -0.231 0.000 3.035 352 K HA -0.140 4.180 4.320 -0.000 0.000 0.262 352 K C -0.717 175.782 176.600 -0.169 0.000 1.024 352 K CA 0.959 57.143 56.287 -0.172 0.000 0.748 352 K CB -1.488 30.951 32.500 -0.102 0.000 1.247 352 K HN 0.335 nan 8.250 nan 0.000 0.482 353 S N -0.475 115.103 115.700 -0.204 0.000 2.259 353 S HA 0.395 4.865 4.470 -0.000 0.000 0.181 353 S C -2.244 172.219 174.600 -0.229 0.000 1.589 353 S CA -1.319 56.771 58.200 -0.184 0.000 1.234 353 S CB 1.592 64.704 63.200 -0.146 0.000 1.119 353 S HN -0.059 nan 8.310 nan 0.000 0.458 354 P HA 0.480 nan 4.420 nan 0.000 0.277 354 P C -0.251 176.833 177.300 -0.361 0.000 1.240 354 P CA -0.010 62.872 63.100 -0.363 0.000 0.798 354 P CB 1.374 32.794 31.700 -0.467 0.000 0.979 355 T N -0.753 113.569 114.554 -0.386 0.000 2.883 355 T HA 0.775 5.125 4.350 -0.000 0.000 0.301 355 T C -0.131 174.326 174.700 -0.406 0.000 1.158 355 T CA -0.838 61.040 62.100 -0.371 0.000 1.007 355 T CB 1.046 69.762 68.868 -0.254 0.000 1.186 355 T HN 0.449 nan 8.240 nan 0.000 0.499 356 I N -1.386 118.945 120.570 -0.400 0.000 2.892 356 I HA 0.853 5.023 4.170 -0.000 0.000 0.306 356 I C -1.111 174.954 176.117 -0.087 0.000 1.078 356 I CA -1.020 60.124 61.300 -0.261 0.000 1.032 356 I CB 2.563 40.420 38.000 -0.238 0.000 1.229 356 I HN 0.629 nan 8.210 nan 0.000 0.435 357 T N 2.863 117.472 114.554 0.092 0.000 2.879 357 T HA 0.310 4.660 4.350 -0.000 0.000 0.290 357 T C -1.125 173.757 174.700 0.303 0.000 0.993 357 T CA -0.340 61.879 62.100 0.198 0.000 0.975 357 T CB 1.256 70.178 68.868 0.091 0.000 0.981 357 T HN 0.770 nan 8.240 nan 0.000 0.439 358 c N 5.415 124.246 118.600 0.385 0.000 2.281 358 c HA 0.810 5.380 4.570 -0.000 0.000 0.325 358 c C -0.606 173.552 174.090 0.114 0.000 1.282 358 c CA -0.739 55.689 56.329 0.166 0.000 1.640 358 c CB -1.087 41.318 42.510 -0.175 0.000 2.288 358 c HN 0.808 nan 8.230 nan 0.000 0.507 359 L N 7.941 129.233 121.223 0.115 0.000 2.342 359 L HA 0.676 5.016 4.340 -0.000 0.000 0.276 359 L C -0.408 176.529 176.870 0.112 0.000 0.997 359 L CA -0.037 54.880 54.840 0.129 0.000 0.838 359 L CB 1.524 43.690 42.059 0.178 0.000 1.224 359 L HN 0.603 nan 8.230 nan 0.000 0.416 360 V N 6.592 126.537 119.914 0.051 0.000 2.370 360 V HA 0.768 4.888 4.120 -0.000 0.000 0.283 360 V C -0.856 175.258 176.094 0.034 0.000 1.023 360 V CA -0.189 62.115 62.300 0.007 0.000 0.857 360 V CB 1.603 33.400 31.823 -0.043 0.000 0.985 360 V HN 0.544 nan 8.190 nan 0.000 0.443 361 V N 4.674 124.620 119.914 0.053 0.000 2.994 361 V HA 0.621 4.741 4.120 -0.000 0.000 0.318 361 V C 0.447 176.554 176.094 0.021 0.000 1.085 361 V CA 0.000 62.342 62.300 0.070 0.000 0.998 361 V CB 1.475 33.393 31.823 0.158 0.000 1.063 361 V HN 1.122 nan 8.190 nan 0.000 0.447 362 D N 0.886 121.298 120.400 0.020 0.000 2.809 362 D HA -0.140 4.500 4.640 -0.000 0.000 0.234 362 D C -0.684 175.601 176.300 -0.025 0.000 1.111 362 D CA 0.270 54.274 54.000 0.006 0.000 0.726 362 D CB -0.718 40.090 40.800 0.015 0.000 1.089 362 D HN 0.285 nan 8.370 nan 0.000 0.436 363 L N 0.277 121.482 121.223 -0.030 0.000 2.657 363 L HA 0.730 5.070 4.340 -0.000 0.000 0.239 363 L C 1.645 178.514 176.870 -0.002 0.000 1.215 363 L CA 0.450 55.251 54.840 -0.065 0.000 1.161 363 L CB -0.376 41.641 42.059 -0.070 0.000 1.436 363 L HN 0.238 nan 8.230 nan 0.000 0.414 364 A N 3.991 126.821 122.820 0.017 0.000 1.852 364 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 364 A C -1.163 176.458 177.584 0.062 0.000 1.215 364 A CA 1.317 53.378 52.037 0.039 0.000 0.641 364 A CB -2.052 16.973 19.000 0.042 0.000 0.838 364 A HN 0.606 nan 8.150 nan 0.000 0.450 365 P HA 0.313 nan 4.420 nan 0.000 0.274 365 P C -0.722 176.641 177.300 0.106 0.000 1.237 365 P CA -0.070 63.103 63.100 0.121 0.000 0.793 365 P CB 1.187 33.011 31.700 0.207 0.000 0.977 366 S N 1.137 116.879 115.700 0.070 0.000 2.451 366 S HA 0.440 4.910 4.470 -0.000 0.000 0.301 366 S C 0.035 174.636 174.600 0.003 0.000 1.116 366 S CA -0.445 57.777 58.200 0.036 0.000 1.093 366 S CB 0.613 63.828 63.200 0.025 0.000 1.017 366 S HN 0.491 nan 8.310 nan 0.000 0.482 367 K N 2.258 122.630 120.400 -0.046 0.000 3.335 367 K HA 0.210 4.530 4.320 -0.000 0.000 0.179 367 K C 0.386 176.922 176.600 -0.106 0.000 1.179 367 K CA -0.306 55.928 56.287 -0.088 0.000 0.763 367 K CB -0.154 32.257 32.500 -0.148 0.000 1.022 367 K HN 0.855 nan 8.250 nan 0.000 0.560 368 G N 1.933 110.698 108.800 -0.058 0.000 2.549 368 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.316 368 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.316 368 G C -0.036 174.827 174.900 -0.062 0.000 0.391 368 G CA 1.228 46.301 45.100 -0.046 0.000 1.275 368 G HN 0.443 nan 8.290 nan 0.000 0.372 369 T N -0.264 114.238 114.554 -0.087 0.000 4.998 369 T HA 0.011 4.361 4.350 -0.000 0.000 0.217 369 T C 0.138 174.778 174.700 -0.101 0.000 0.911 369 T CA -0.636 61.411 62.100 -0.088 0.000 1.115 369 T CB -0.033 68.772 68.868 -0.104 0.000 0.734 369 T HN 0.242 nan 8.240 nan 0.000 0.457 370 V N 2.426 122.310 119.914 -0.050 0.000 2.229 370 V HA 0.221 4.341 4.120 -0.000 0.000 0.245 370 V C 0.895 176.982 176.094 -0.012 0.000 1.243 370 V CA -0.206 62.094 62.300 0.000 0.000 1.176 370 V CB 0.170 32.030 31.823 0.062 0.000 1.323 370 V HN 0.595 nan 8.190 nan 0.000 0.499 371 Q N 2.807 122.590 119.800 -0.028 0.000 2.330 371 Q HA 0.265 4.605 4.340 -0.000 0.000 0.279 371 Q C -0.992 174.977 176.000 -0.052 0.000 1.024 371 Q CA -0.159 55.626 55.803 -0.030 0.000 0.900 371 Q CB 0.847 29.567 28.738 -0.030 0.000 1.221 371 Q HN 0.549 nan 8.270 nan 0.000 0.396 372 L N 3.969 125.154 121.223 -0.063 0.000 2.377 372 L HA 0.397 4.737 4.340 -0.000 0.000 0.270 372 L C -1.159 175.607 176.870 -0.174 0.000 0.991 372 L CA 0.105 54.856 54.840 -0.149 0.000 0.851 372 L CB 2.027 44.004 42.059 -0.136 0.000 1.218 372 L HN 0.574 nan 8.230 nan 0.000 0.420 373 T N 2.707 117.130 114.554 -0.218 0.000 2.792 373 T HA 0.437 4.787 4.350 -0.000 0.000 0.280 373 T C -0.857 173.746 174.700 -0.161 0.000 0.990 373 T CA -0.244 61.790 62.100 -0.109 0.000 0.960 373 T CB 0.640 69.487 68.868 -0.035 0.000 0.939 373 T HN 0.344 nan 8.240 nan 0.000 0.439 374 W N 2.274 123.606 121.300 0.052 0.000 2.449 374 W HA 0.603 5.263 4.660 -0.000 0.000 0.331 374 W C 0.660 177.218 176.519 0.065 0.000 1.119 374 W CA -0.276 57.112 57.345 0.072 0.000 1.240 374 W CB 1.343 30.854 29.460 0.085 0.000 1.251 374 W HN 0.800 nan 8.180 nan 0.000 0.576 375 S N 1.111 117.030 115.700 0.366 0.000 2.643 375 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 375 S C -1.153 173.538 174.600 0.153 0.000 1.166 375 S CA -1.422 56.903 58.200 0.210 0.000 0.815 375 S CB 1.906 65.171 63.200 0.110 0.000 1.139 375 S HN 0.507 nan 8.310 nan 0.000 0.472 376 R N -0.366 120.144 120.500 0.018 0.000 2.664 376 R HA 0.707 5.047 4.340 -0.000 0.000 0.286 376 R C 1.074 177.310 176.300 -0.107 0.000 0.967 376 R CA -0.324 55.688 56.100 -0.145 0.000 0.933 376 R CB 1.662 31.825 30.300 -0.228 0.000 1.146 376 R HN 0.852 nan 8.270 nan 0.000 0.468 377 A N 1.123 123.857 122.820 -0.143 0.000 2.015 377 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 377 A C 1.862 179.396 177.584 -0.084 0.000 1.163 377 A CA 1.834 53.817 52.037 -0.089 0.000 0.646 377 A CB -0.282 18.666 19.000 -0.088 0.000 0.806 377 A HN 0.776 nan 8.150 nan 0.000 0.448 378 S N -2.122 113.511 115.700 -0.111 0.000 2.489 378 S HA 0.322 4.792 4.470 -0.000 0.000 0.228 378 S C 1.597 176.162 174.600 -0.058 0.000 0.995 378 S CA 1.208 59.359 58.200 -0.082 0.000 0.934 378 S CB -0.267 62.877 63.200 -0.093 0.000 0.771 378 S HN 1.840 nan 8.310 nan 0.000 0.522 379 G N 0.947 109.715 108.800 -0.054 0.000 2.195 379 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 379 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 379 G C 0.067 174.951 174.900 -0.026 0.000 0.984 379 G CA 0.159 45.241 45.100 -0.031 0.000 0.633 379 G HN 0.593 nan 8.290 nan 0.000 0.525 380 K N 1.265 121.642 120.400 -0.038 0.000 2.180 380 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 380 K C -2.227 174.364 176.600 -0.015 0.000 1.014 380 K CA -1.193 55.077 56.287 -0.027 0.000 0.913 380 K CB 0.414 32.894 32.500 -0.034 0.000 1.008 380 K HN 0.106 nan 8.250 nan 0.000 0.490 381 P HA 0.022 nan 4.420 nan 0.000 0.275 381 P C -0.871 176.435 177.300 0.011 0.000 1.228 381 P CA -0.549 62.550 63.100 -0.001 0.000 0.786 381 P CB 0.723 32.413 31.700 -0.016 0.000 0.927 382 V N 0.083 120.011 119.914 0.024 0.000 2.713 382 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 382 V C 0.148 176.209 176.094 -0.055 0.000 1.052 382 V CA -0.778 61.542 62.300 0.033 0.000 0.967 382 V CB 0.826 32.708 31.823 0.098 0.000 1.019 382 V HN 0.439 nan 8.190 nan 0.000 0.459 383 Q N 1.047 120.790 119.800 -0.095 0.000 2.407 383 Q HA 0.326 4.666 4.340 -0.000 0.000 0.214 383 Q C -0.384 175.515 176.000 -0.168 0.000 1.043 383 Q CA -0.647 55.050 55.803 -0.177 0.000 0.983 383 Q CB 0.323 28.978 28.738 -0.138 0.000 1.211 383 Q HN 0.790 nan 8.270 nan 0.000 0.564 384 H N 0.407 119.454 119.070 -0.038 0.000 2.848 384 H HA 0.089 4.645 4.556 -0.000 0.000 0.341 384 H C -0.107 175.183 175.328 -0.063 0.000 1.060 384 H CA 0.093 56.126 56.048 -0.024 0.000 1.444 384 H CB 0.575 30.329 29.762 -0.013 0.000 1.446 384 H HN 0.547 nan 8.280 nan 0.000 0.583 385 S N 1.289 117.053 115.700 0.107 0.000 2.621 385 S HA 0.474 4.944 4.470 -0.000 0.000 0.302 385 S C 0.161 174.809 174.600 0.080 0.000 1.093 385 S CA -0.989 57.227 58.200 0.027 0.000 1.017 385 S CB 1.787 65.009 63.200 0.037 0.000 1.077 385 S HN 0.637 nan 8.310 nan 0.000 0.517 386 T N -0.539 114.048 114.554 0.056 0.000 2.922 386 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 386 T C -0.325 174.433 174.700 0.096 0.000 1.005 386 T CA -0.893 61.242 62.100 0.058 0.000 1.061 386 T CB 0.915 69.800 68.868 0.028 0.000 1.007 386 T HN 0.817 nan 8.240 nan 0.000 0.502 387 R N 0.703 121.248 120.500 0.075 0.000 2.621 387 R HA 0.603 4.943 4.340 -0.000 0.000 0.292 387 R C -1.473 174.859 176.300 0.053 0.000 0.969 387 R CA -0.922 55.225 56.100 0.079 0.000 0.887 387 R CB 1.271 31.614 30.300 0.072 0.000 1.180 387 R HN 0.710 nan 8.270 nan 0.000 0.450 388 K N 3.048 123.480 120.400 0.053 0.000 2.716 388 K HA 0.158 4.478 4.320 -0.000 0.000 0.249 388 K C -1.706 174.915 176.600 0.035 0.000 1.004 388 K CA -0.501 55.809 56.287 0.038 0.000 0.968 388 K CB 0.990 33.512 32.500 0.037 0.000 1.214 388 K HN 0.606 nan 8.250 nan 0.000 0.476 389 E N 2.906 123.123 120.200 0.028 0.000 2.151 389 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 389 E C -1.071 175.542 176.600 0.021 0.000 0.936 389 E CA -0.843 55.572 56.400 0.025 0.000 0.777 389 E CB 2.022 31.735 29.700 0.023 0.000 1.108 389 E HN 0.530 nan 8.360 nan 0.000 0.401 390 E N 3.711 123.923 120.200 0.021 0.000 2.241 390 E HA 0.202 4.552 4.350 -0.000 0.000 0.263 390 E C -1.107 175.503 176.600 0.017 0.000 0.882 390 E CA -0.802 55.608 56.400 0.017 0.000 0.769 390 E CB 1.374 31.084 29.700 0.016 0.000 1.185 390 E HN 0.347 nan 8.360 nan 0.000 0.415 391 K N 3.420 123.829 120.400 0.015 0.000 2.383 391 K HA 0.101 4.421 4.320 -0.000 0.000 0.286 391 K C -0.267 176.340 176.600 0.013 0.000 1.051 391 K CA 0.169 56.464 56.287 0.015 0.000 0.974 391 K CB 0.803 33.310 32.500 0.013 0.000 0.968 391 K HN 0.492 nan 8.250 nan 0.000 0.475 392 Q N 2.068 121.876 119.800 0.013 0.000 2.266 392 Q HA 0.172 4.512 4.340 -0.000 0.000 0.261 392 Q C 0.314 176.321 176.000 0.010 0.000 0.985 392 Q CA -0.632 55.177 55.803 0.011 0.000 0.873 392 Q CB 1.772 30.516 28.738 0.011 0.000 1.306 392 Q HN 0.563 nan 8.270 nan 0.000 0.447 393 R N 1.017 121.521 120.500 0.008 0.000 2.535 393 R HA 0.003 4.343 4.340 -0.000 0.000 0.233 393 R C 0.420 176.725 176.300 0.007 0.000 1.202 393 R CA 0.346 56.451 56.100 0.007 0.000 1.205 393 R CB -0.355 29.948 30.300 0.005 0.000 1.153 393 R HN 0.438 nan 8.270 nan 0.000 0.512 394 N N 0.114 118.819 118.700 0.009 0.000 2.214 394 N HA 0.069 4.809 4.740 -0.000 0.000 0.214 394 N C 0.777 176.294 175.510 0.012 0.000 1.132 394 N CA 0.412 53.467 53.050 0.010 0.000 0.856 394 N CB 0.844 39.337 38.487 0.010 0.000 1.020 394 N HN 0.426 nan 8.380 nan 0.000 0.509 395 G N -1.029 107.779 108.800 0.013 0.000 2.176 395 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.232 395 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.232 395 G C -0.046 174.865 174.900 0.018 0.000 0.986 395 G CA 0.432 45.541 45.100 0.015 0.000 0.643 395 G HN 0.561 nan 8.290 nan 0.000 0.522 396 T N -0.080 114.485 114.554 0.018 0.000 2.930 396 T HA 0.704 5.054 4.350 -0.000 0.000 0.290 396 T C -0.806 173.905 174.700 0.019 0.000 1.052 396 T CA -0.384 61.727 62.100 0.019 0.000 1.017 396 T CB 1.794 70.673 68.868 0.017 0.000 1.137 396 T HN 0.631 nan 8.240 nan 0.000 0.511 397 L N 1.814 123.048 121.223 0.019 0.000 2.325 397 L HA 0.719 5.059 4.340 -0.000 0.000 0.278 397 L C -0.219 176.663 176.870 0.020 0.000 1.023 397 L CA 0.079 54.931 54.840 0.021 0.000 0.811 397 L CB 2.001 44.075 42.059 0.026 0.000 1.249 397 L HN 0.577 nan 8.230 nan 0.000 0.431 398 T N 3.613 118.181 114.554 0.024 0.000 2.841 398 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 398 T C -1.511 173.207 174.700 0.030 0.000 1.000 398 T CA -0.335 61.783 62.100 0.030 0.000 0.977 398 T CB 1.502 70.389 68.868 0.031 0.000 0.979 398 T HN 0.525 nan 8.240 nan 0.000 0.446 399 V N 4.714 124.648 119.914 0.033 0.000 2.623 399 V HA 0.879 4.999 4.120 -0.000 0.000 0.304 399 V C -0.734 175.388 176.094 0.046 0.000 1.054 399 V CA -0.362 61.959 62.300 0.035 0.000 0.882 399 V CB 1.903 33.742 31.823 0.027 0.000 1.002 399 V HN 1.043 nan 8.190 nan 0.000 0.424 400 T N 2.619 117.209 114.554 0.059 0.000 2.861 400 T HA 0.760 5.110 4.350 -0.000 0.000 0.287 400 T C -0.533 174.236 174.700 0.114 0.000 1.003 400 T CA -0.515 61.635 62.100 0.084 0.000 0.977 400 T CB 1.615 70.528 68.868 0.075 0.000 0.996 400 T HN 1.092 nan 8.240 nan 0.000 0.448 401 S N 1.404 117.215 115.700 0.187 0.000 2.557 401 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 401 S C -0.899 173.921 174.600 0.366 0.000 1.116 401 S CA -0.499 57.875 58.200 0.290 0.000 0.992 401 S CB 1.538 64.978 63.200 0.400 0.000 1.028 401 S HN 0.883 nan 8.310 nan 0.000 0.484 402 T N 4.474 119.139 114.554 0.186 0.000 2.807 402 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 402 T C -1.273 173.308 174.700 -0.199 0.000 0.993 402 T CA -0.400 61.710 62.100 0.016 0.000 0.970 402 T CB 1.202 70.057 68.868 -0.022 0.000 0.950 402 T HN 0.540 nan 8.240 nan 0.000 0.441 403 L N 6.197 127.115 121.223 -0.510 0.000 2.356 403 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 403 L C -2.599 173.960 176.870 -0.518 0.000 0.996 403 L CA -2.173 52.227 54.840 -0.734 0.000 0.822 403 L CB 1.653 42.793 42.059 -1.532 0.000 1.256 403 L HN 0.298 nan 8.230 nan 0.000 0.413 404 P HA 0.334 nan 4.420 nan 0.000 0.279 404 P C -1.151 175.956 177.300 -0.321 0.000 1.239 404 P CA -0.234 62.686 63.100 -0.300 0.000 0.789 404 P CB 1.398 32.981 31.700 -0.195 0.000 0.933 405 V N -0.298 119.413 119.914 -0.338 0.000 3.046 405 V HA 0.898 5.018 4.120 -0.000 0.000 0.316 405 V C 0.302 176.318 176.094 -0.130 0.000 1.104 405 V CA -1.128 60.993 62.300 -0.298 0.000 1.006 405 V CB 1.407 32.854 31.823 -0.626 0.000 1.058 405 V HN 0.615 nan 8.190 nan 0.000 0.440 406 G N 0.569 109.382 108.800 0.021 0.000 2.432 406 G HA2 0.439 4.399 3.960 -0.000 0.000 0.257 406 G HA3 0.439 4.399 3.960 -0.000 0.000 0.257 406 G C 0.563 175.496 174.900 0.055 0.000 1.238 406 G CA 0.472 45.594 45.100 0.038 0.000 0.838 406 G HN 0.940 nan 8.290 nan 0.000 0.547 407 T N 1.655 116.213 114.554 0.007 0.000 2.701 407 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 407 T C 2.619 177.366 174.700 0.078 0.000 1.040 407 T CA 1.045 63.146 62.100 0.001 0.000 1.147 407 T CB -0.104 68.741 68.868 -0.038 0.000 0.865 407 T HN 0.366 nan 8.240 nan 0.000 0.426 408 R N 1.433 121.973 120.500 0.067 0.000 2.081 408 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 408 R C 2.026 178.386 176.300 0.100 0.000 1.131 408 R CA 1.324 57.469 56.100 0.076 0.000 0.960 408 R CB -0.824 29.506 30.300 0.048 0.000 0.856 408 R HN 0.310 nan 8.270 nan 0.000 0.436 409 D N -0.894 119.581 120.400 0.125 0.000 2.104 409 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 409 D C 1.584 178.002 176.300 0.197 0.000 0.994 409 D CA 1.071 55.161 54.000 0.150 0.000 0.830 409 D CB -0.427 40.502 40.800 0.215 0.000 0.959 409 D HN 0.370 nan 8.370 nan 0.000 0.452 410 W N 1.160 122.515 121.300 0.091 0.000 2.418 410 W HA -0.115 4.545 4.660 -0.000 0.000 0.292 410 W C 1.657 178.200 176.519 0.040 0.000 1.213 410 W CA 0.489 57.885 57.345 0.086 0.000 1.283 410 W CB -0.052 29.396 29.460 -0.020 0.000 1.119 410 W HN -0.108 nan 8.180 nan 0.000 0.542 411 I N 1.079 121.755 120.570 0.177 0.000 2.315 411 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 411 I C 1.946 178.063 176.117 0.001 0.000 1.117 411 I CA 1.515 62.880 61.300 0.108 0.000 1.404 411 I CB -1.344 36.753 38.000 0.161 0.000 1.071 411 I HN 0.024 nan 8.210 nan 0.000 0.419 412 E N 0.261 120.460 120.200 -0.001 0.000 2.482 412 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 412 E C 1.087 177.636 176.600 -0.085 0.000 1.047 412 E CA 0.572 56.955 56.400 -0.028 0.000 0.869 412 E CB 0.046 29.741 29.700 -0.008 0.000 0.836 412 E HN 0.614 nan 8.360 nan 0.000 0.520 413 G N 2.256 110.958 108.800 -0.164 0.000 2.155 413 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.135 413 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.135 413 G C -0.152 174.601 174.900 -0.245 0.000 1.023 413 G CA -0.109 44.843 45.100 -0.245 0.000 0.688 413 G HN 0.180 nan 8.290 nan 0.000 0.499 414 E N 1.376 121.447 120.200 -0.214 0.000 2.404 414 E HA 0.548 4.898 4.350 -0.000 0.000 0.261 414 E C 0.796 177.240 176.600 -0.260 0.000 1.074 414 E CA 0.714 56.986 56.400 -0.215 0.000 0.917 414 E CB 0.564 30.158 29.700 -0.176 0.000 0.965 414 E HN 0.672 nan 8.360 nan 0.000 0.433 415 T N 1.916 116.310 114.554 -0.266 0.000 2.792 415 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 415 T C -0.978 173.634 174.700 -0.147 0.000 0.990 415 T CA -0.674 61.352 62.100 -0.124 0.000 0.960 415 T CB 0.197 69.021 68.868 -0.074 0.000 0.939 415 T HN 0.320 nan 8.240 nan 0.000 0.439 416 Y N 2.099 122.493 120.300 0.157 0.000 2.419 416 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 416 Y C 0.591 176.643 175.900 0.253 0.000 1.162 416 Y CA -0.761 57.482 58.100 0.239 0.000 1.174 416 Y CB 1.748 40.400 38.460 0.320 0.000 1.228 416 Y HN 0.760 nan 8.280 nan 0.000 0.473 417 Q N 1.183 121.229 119.800 0.410 0.000 2.345 417 Q HA 0.625 4.965 4.340 -0.000 0.000 0.275 417 Q C -1.717 174.359 176.000 0.126 0.000 1.063 417 Q CA -0.890 55.052 55.803 0.230 0.000 0.819 417 Q CB 2.192 30.995 28.738 0.109 0.000 1.356 417 Q HN 0.754 nan 8.270 nan 0.000 0.418 418 c N 2.746 121.279 118.600 -0.111 0.000 2.344 418 c HA 0.584 5.154 4.570 -0.000 0.000 0.326 418 c C -0.590 173.338 174.090 -0.269 0.000 1.201 418 c CA -0.310 55.735 56.329 -0.473 0.000 1.410 418 c CB 0.862 42.930 42.510 -0.736 0.000 2.070 418 c HN 0.897 nan 8.230 nan 0.000 0.445 419 R N 4.591 124.952 120.500 -0.232 0.000 2.294 419 R HA 0.669 5.009 4.340 -0.000 0.000 0.319 419 R C -1.180 175.027 176.300 -0.155 0.000 0.984 419 R CA -0.326 55.688 56.100 -0.144 0.000 0.861 419 R CB 1.592 31.842 30.300 -0.083 0.000 1.104 419 R HN 0.689 nan 8.270 nan 0.000 0.451 420 V N 3.543 123.385 119.914 -0.120 0.000 2.347 420 V HA 0.254 4.374 4.120 -0.000 0.000 0.280 420 V C 0.037 176.105 176.094 -0.045 0.000 1.021 420 V CA -0.577 61.666 62.300 -0.094 0.000 0.847 420 V CB 1.627 33.393 31.823 -0.094 0.000 0.990 420 V HN 0.724 nan 8.190 nan 0.000 0.444 421 T N 4.250 118.786 114.554 -0.030 0.000 2.756 421 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 421 T C -0.502 174.211 174.700 0.021 0.000 0.985 421 T CA -0.103 61.994 62.100 -0.005 0.000 0.955 421 T CB 0.308 69.164 68.868 -0.020 0.000 0.930 421 T HN 0.797 nan 8.240 nan 0.000 0.451 422 H N 4.188 123.218 119.070 -0.068 0.000 2.496 422 H HA 0.386 4.942 4.556 -0.000 0.000 0.342 422 H C -1.765 173.504 175.328 -0.098 0.000 1.170 422 H CA -1.806 54.178 56.048 -0.107 0.000 1.274 422 H CB 1.425 31.100 29.762 -0.146 0.000 1.538 422 H HN 0.246 nan 8.280 nan 0.000 0.542 423 P HA -0.163 nan 4.420 nan 0.000 0.213 423 P C 0.237 177.435 177.300 -0.169 0.000 1.170 423 P CA 1.753 64.611 63.100 -0.404 0.000 0.898 423 P CB -0.071 31.327 31.700 -0.503 0.000 0.787 424 H N -0.755 118.253 119.070 -0.104 0.000 2.704 424 H HA 0.266 4.822 4.556 -0.000 0.000 0.315 424 H C 0.004 175.422 175.328 0.151 0.000 1.117 424 H CA -0.962 55.129 56.048 0.071 0.000 1.129 424 H CB -0.871 28.952 29.762 0.103 0.000 1.439 424 H HN -0.006 nan 8.280 nan 0.000 0.528 425 L N -1.148 120.242 121.223 0.278 0.000 2.426 425 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 425 L C -1.808 175.140 176.870 0.129 0.000 1.169 425 L CA -1.760 53.211 54.840 0.219 0.000 0.836 425 L CB 0.292 42.431 42.059 0.132 0.000 1.112 425 L HN -0.045 nan 8.230 nan 0.000 0.465 426 P HA 0.122 nan 4.420 nan 0.000 0.211 426 P C -0.171 177.149 177.300 0.033 0.000 1.188 426 P CA 0.860 63.989 63.100 0.048 0.000 0.904 426 P CB 0.282 32.000 31.700 0.030 0.000 0.765 427 R N -0.280 120.235 120.500 0.026 0.000 2.711 427 R HA 0.694 5.034 4.340 -0.000 0.000 0.284 427 R C -0.434 175.873 176.300 0.011 0.000 0.968 427 R CA -0.909 55.199 56.100 0.013 0.000 0.924 427 R CB 1.837 32.139 30.300 0.003 0.000 1.162 427 R HN 0.068 nan 8.270 nan 0.000 0.465 428 A N 2.466 125.288 122.820 0.003 0.000 2.462 428 A HA 0.176 4.496 4.320 -0.000 0.000 0.243 428 A C -0.463 177.108 177.584 -0.021 0.000 1.076 428 A CA -0.215 51.817 52.037 -0.007 0.000 0.773 428 A CB 0.178 19.169 19.000 -0.014 0.000 1.010 428 A HN 0.447 nan 8.150 nan 0.000 0.493 429 L N 3.121 124.323 121.223 -0.035 0.000 2.289 429 L HA 0.470 4.810 4.340 -0.000 0.000 0.285 429 L C -0.113 176.717 176.870 -0.067 0.000 1.049 429 L CA 0.056 54.864 54.840 -0.053 0.000 0.804 429 L CB 1.164 43.182 42.059 -0.068 0.000 1.195 429 L HN 0.695 nan 8.230 nan 0.000 0.428 430 M N 5.010 124.576 119.600 -0.057 0.000 2.294 430 M HA 0.480 4.960 4.480 -0.000 0.000 0.335 430 M C -0.688 175.581 176.300 -0.052 0.000 1.079 430 M CA -0.583 54.684 55.300 -0.054 0.000 0.982 430 M CB 1.576 34.157 32.600 -0.031 0.000 1.651 430 M HN 0.435 nan 8.290 nan 0.000 0.437 431 R N 1.475 121.942 120.500 -0.054 0.000 2.686 431 R HA 0.692 5.032 4.340 -0.000 0.000 0.286 431 R C -0.728 175.590 176.300 0.030 0.000 0.969 431 R CA -0.448 55.639 56.100 -0.022 0.000 0.898 431 R CB 2.116 32.391 30.300 -0.041 0.000 1.183 431 R HN 0.852 nan 8.270 nan 0.000 0.456 432 S N -0.658 115.083 115.700 0.069 0.000 2.632 432 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 432 S C -0.681 174.019 174.600 0.167 0.000 1.115 432 S CA -0.630 57.645 58.200 0.124 0.000 0.889 432 S CB 2.604 65.857 63.200 0.088 0.000 1.116 432 S HN 0.474 nan 8.310 nan 0.000 0.486 433 T N 0.125 114.822 114.554 0.239 0.000 2.932 433 T HA 0.708 5.058 4.350 -0.000 0.000 0.318 433 T C -1.187 173.673 174.700 0.266 0.000 1.265 433 T CA -0.120 62.154 62.100 0.290 0.000 1.036 433 T CB 1.810 70.917 68.868 0.398 0.000 1.209 433 T HN 1.091 nan 8.240 nan 0.000 0.484 434 T N 1.540 116.169 114.554 0.126 0.000 2.769 434 T HA 0.534 4.884 4.350 -0.000 0.000 0.306 434 T C -1.441 173.056 174.700 -0.338 0.000 1.400 434 T CA -0.805 61.112 62.100 -0.306 0.000 1.007 434 T CB 1.226 69.961 68.868 -0.222 0.000 1.392 434 T HN 0.972 nan 8.240 nan 0.000 0.500 435 K N 1.701 121.671 120.400 -0.716 0.000 2.436 435 K HA 0.345 4.665 4.320 -0.000 0.000 0.275 435 K C -0.233 176.339 176.600 -0.047 0.000 0.999 435 K CA -0.176 55.970 56.287 -0.234 0.000 0.980 435 K CB -0.036 32.262 32.500 -0.338 0.000 0.919 435 K HN 0.427 nan 8.250 nan 0.000 0.484 436 T N 2.485 117.080 114.554 0.068 0.000 2.901 436 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 436 T C 0.484 175.211 174.700 0.046 0.000 1.012 436 T CA -0.342 61.794 62.100 0.060 0.000 1.135 436 T CB 0.830 69.748 68.868 0.082 0.000 0.936 436 T HN 0.787 nan 8.240 nan 0.000 0.539 437 S N 2.071 117.795 115.700 0.040 0.000 2.646 437 S HA 0.864 5.334 4.470 -0.000 0.000 0.273 437 S C 0.609 175.249 174.600 0.067 0.000 1.168 437 S CA -0.101 58.122 58.200 0.038 0.000 1.013 437 S CB 0.606 63.819 63.200 0.021 0.000 1.098 437 S HN 1.553 nan 8.310 nan 0.000 0.544 438 G N -0.259 108.577 108.800 0.061 0.000 2.603 438 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 438 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 438 G C -3.319 171.629 174.900 0.081 0.000 1.286 438 G CA -0.666 44.479 45.100 0.075 0.000 0.871 438 G HN 0.799 nan 8.290 nan 0.000 0.568 439 P HA 0.409 nan 4.420 nan 0.000 0.270 439 P C -0.126 177.245 177.300 0.117 0.000 1.223 439 P CA -0.209 62.941 63.100 0.082 0.000 0.785 439 P CB 0.409 32.150 31.700 0.068 0.000 0.923 440 R N 0.814 121.383 120.500 0.114 0.000 2.720 440 R HA 0.870 5.210 4.340 -0.000 0.000 0.272 440 R C -0.619 175.771 176.300 0.148 0.000 0.991 440 R CA -0.899 55.297 56.100 0.160 0.000 1.010 440 R CB 1.609 31.988 30.300 0.133 0.000 1.141 440 R HN 0.603 nan 8.270 nan 0.000 0.494 441 A N 0.494 123.429 122.820 0.193 0.000 2.547 441 A HA 0.577 4.897 4.320 -0.000 0.000 0.298 441 A C -0.970 176.654 177.584 0.067 0.000 1.062 441 A CA -0.535 51.569 52.037 0.112 0.000 0.748 441 A CB 1.423 20.473 19.000 0.083 0.000 1.288 441 A HN 0.769 nan 8.150 nan 0.000 0.396 442 A N 3.637 126.469 122.820 0.021 0.000 2.407 442 A HA 0.697 5.017 4.320 -0.000 0.000 0.248 442 A C -2.179 175.362 177.584 -0.072 0.000 1.082 442 A CA -1.050 50.959 52.037 -0.046 0.000 0.785 442 A CB -0.363 18.619 19.000 -0.030 0.000 1.020 442 A HN 0.584 nan 8.150 nan 0.000 0.489 443 P HA 0.209 nan 4.420 nan 0.000 0.279 443 P C -0.764 176.482 177.300 -0.090 0.000 1.239 443 P CA -0.147 62.928 63.100 -0.042 0.000 0.789 443 P CB 0.738 32.328 31.700 -0.183 0.000 0.933 444 E N 1.051 121.207 120.200 -0.073 0.000 2.313 444 E HA 0.351 4.701 4.350 -0.000 0.000 0.276 444 E C -0.456 175.913 176.600 -0.385 0.000 1.031 444 E CA -0.736 55.509 56.400 -0.258 0.000 0.857 444 E CB 0.877 30.477 29.700 -0.167 0.000 1.040 444 E HN 0.197 nan 8.360 nan 0.000 0.408 445 V N 3.763 123.309 119.914 -0.613 0.000 2.540 445 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 445 V C -1.171 174.504 176.094 -0.699 0.000 1.035 445 V CA -0.834 61.174 62.300 -0.488 0.000 0.873 445 V CB 0.707 32.339 31.823 -0.318 0.000 0.992 445 V HN 0.580 nan 8.190 nan 0.000 0.428 446 Y N 1.973 122.179 120.300 -0.156 0.000 2.457 446 Y HA 0.793 5.343 4.550 0.000 0.000 0.343 446 Y C 0.111 175.755 175.900 -0.427 0.000 0.994 446 Y CA -0.775 57.146 58.100 -0.298 0.000 1.031 446 Y CB 2.355 40.664 38.460 -0.252 0.000 1.246 446 Y HN 0.736 nan 8.280 nan 0.000 0.449 447 A N 3.510 126.076 122.820 -0.424 0.000 2.356 447 A HA 0.908 5.228 4.320 -0.000 0.000 0.310 447 A C -1.718 175.628 177.584 -0.396 0.000 1.075 447 A CA -0.599 51.282 52.037 -0.261 0.000 0.746 447 A CB 0.635 19.580 19.000 -0.092 0.000 1.221 447 A HN 0.626 nan 8.150 nan 0.000 0.443 448 F N 0.819 120.878 119.950 0.182 0.000 2.588 448 F HA 0.701 5.228 4.527 0.000 0.000 0.310 448 F C 0.469 176.316 175.800 0.078 0.000 1.082 448 F CA -0.547 57.523 58.000 0.118 0.000 0.929 448 F CB 2.571 41.634 39.000 0.105 0.000 1.254 448 F HN 0.737 nan 8.300 nan 0.000 0.455 449 A N 1.085 124.038 122.820 0.221 0.000 2.330 449 A HA 0.727 5.047 4.320 -0.000 0.000 0.327 449 A C -0.197 177.409 177.584 0.038 0.000 1.155 449 A CA -0.650 51.424 52.037 0.062 0.000 0.803 449 A CB 0.745 19.726 19.000 -0.032 0.000 1.208 449 A HN 0.764 nan 8.150 nan 0.000 0.477 450 T N 0.787 115.333 114.554 -0.014 0.000 2.868 450 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 450 T C -2.346 172.337 174.700 -0.028 0.000 1.028 450 T CA -1.255 60.839 62.100 -0.011 0.000 1.059 450 T CB 0.451 69.308 68.868 -0.019 0.000 0.991 450 T HN 0.413 nan 8.240 nan 0.000 0.531 451 P HA 0.301 nan 4.420 nan 0.000 0.279 451 P C -0.294 177.025 177.300 0.033 0.000 1.282 451 P CA -0.794 62.306 63.100 0.001 0.000 0.788 451 P CB 0.328 32.041 31.700 0.021 0.000 1.139 452 E N -0.122 120.087 120.200 0.015 0.000 2.384 452 E HA 0.026 4.376 4.350 -0.000 0.000 0.266 452 E C -1.044 175.631 176.600 0.124 0.000 1.012 452 E CA -0.294 56.137 56.400 0.052 0.000 0.901 452 E CB 0.432 30.143 29.700 0.018 0.000 0.967 452 E HN 0.360 nan 8.360 nan 0.000 0.435 453 W N 5.393 126.676 121.300 -0.028 0.000 2.570 453 W HA 0.341 5.001 4.660 -0.000 0.000 0.337 453 W C -2.399 174.114 176.519 -0.010 0.000 1.067 453 W CA -2.475 54.857 57.345 -0.022 0.000 1.229 453 W CB 1.248 30.693 29.460 -0.026 0.000 1.355 453 W HN 0.435 nan 8.180 nan 0.000 0.555 454 P HA 0.087 nan 4.420 nan 0.000 0.261 454 P C 0.295 177.672 177.300 0.129 0.000 1.183 454 P CA 1.715 64.761 63.100 -0.090 0.000 0.761 454 P CB 0.141 31.697 31.700 -0.240 0.000 0.785 455 G N 2.038 110.895 108.800 0.095 0.000 2.132 455 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.228 455 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.228 455 G C 0.231 175.202 174.900 0.119 0.000 1.000 455 G CA 0.022 45.185 45.100 0.105 0.000 0.693 455 G HN 0.518 nan 8.290 nan 0.000 0.515 456 S N -0.901 114.877 115.700 0.129 0.000 2.607 456 S HA 0.265 4.735 4.470 -0.000 0.000 0.196 456 S C 1.277 175.957 174.600 0.134 0.000 0.911 456 S CA -0.423 57.852 58.200 0.126 0.000 1.133 456 S CB 0.391 63.677 63.200 0.143 0.000 1.612 456 S HN 0.419 nan 8.310 nan 0.000 0.437 457 R N 1.303 121.873 120.500 0.118 0.000 2.120 457 R HA -0.026 4.314 4.340 -0.000 0.000 0.234 457 R C 0.457 176.888 176.300 0.217 0.000 1.123 457 R CA 1.131 57.313 56.100 0.137 0.000 0.975 457 R CB -0.012 30.347 30.300 0.099 0.000 0.866 457 R HN 0.325 nan 8.270 nan 0.000 0.446 458 D N 0.407 120.918 120.400 0.184 0.000 2.363 458 D HA 0.033 4.673 4.640 -0.000 0.000 0.214 458 D C -0.200 176.245 176.300 0.241 0.000 1.093 458 D CA 0.412 54.512 54.000 0.167 0.000 0.837 458 D CB 0.528 41.350 40.800 0.038 0.000 0.948 458 D HN 0.312 nan 8.370 nan 0.000 0.507 459 K N -0.429 120.166 120.400 0.325 0.000 2.502 459 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 459 K C -0.520 176.203 176.600 0.206 0.000 0.938 459 K CA -0.946 55.528 56.287 0.311 0.000 0.819 459 K CB 2.630 35.207 32.500 0.128 0.000 1.333 459 K HN -0.343 nan 8.250 nan 0.000 0.434 460 R N 0.631 121.197 120.500 0.111 0.000 2.912 460 R HA 0.502 4.842 4.340 -0.000 0.000 0.262 460 R C -0.849 175.385 176.300 -0.110 0.000 1.057 460 R CA -0.954 55.093 56.100 -0.087 0.000 0.981 460 R CB 2.357 32.470 30.300 -0.310 0.000 1.201 460 R HN 0.800 nan 8.270 nan 0.000 0.484 461 T N 2.154 116.632 114.554 -0.126 0.000 2.797 461 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 461 T C -0.007 174.604 174.700 -0.149 0.000 0.991 461 T CA -0.572 61.442 62.100 -0.143 0.000 0.979 461 T CB 0.940 69.741 68.868 -0.112 0.000 0.943 461 T HN 0.174 nan 8.240 nan 0.000 0.444 462 L N 2.603 123.695 121.223 -0.219 0.000 2.309 462 L HA 0.823 5.163 4.340 -0.000 0.000 0.282 462 L C 0.213 177.092 176.870 0.015 0.000 1.036 462 L CA -0.992 53.768 54.840 -0.132 0.000 0.806 462 L CB 1.338 43.212 42.059 -0.309 0.000 1.220 462 L HN 0.672 nan 8.230 nan 0.000 0.429 463 A N 2.118 125.094 122.820 0.260 0.000 2.413 463 A HA 0.689 5.009 4.320 -0.000 0.000 0.307 463 A C -1.288 176.646 177.584 0.583 0.000 1.087 463 A CA -0.455 51.823 52.037 0.402 0.000 0.750 463 A CB 1.899 21.095 19.000 0.328 0.000 1.296 463 A HN 0.758 nan 8.150 nan 0.000 0.423 464 c N 2.435 121.388 118.600 0.588 0.000 2.441 464 c HA 0.725 5.295 4.570 -0.000 0.000 0.318 464 c C -1.209 173.103 174.090 0.370 0.000 1.222 464 c CA -0.565 55.991 56.329 0.378 0.000 1.474 464 c CB 0.503 43.086 42.510 0.121 0.000 2.125 464 c HN 0.953 nan 8.230 nan 0.000 0.479 465 L N 7.573 128.975 121.223 0.298 0.000 2.287 465 L HA 0.750 5.090 4.340 -0.000 0.000 0.287 465 L C -0.809 176.119 176.870 0.096 0.000 1.022 465 L CA -0.041 54.865 54.840 0.111 0.000 0.814 465 L CB 0.900 43.093 42.059 0.223 0.000 1.217 465 L HN 0.628 nan 8.230 nan 0.000 0.420 466 I N 5.917 126.515 120.570 0.047 0.000 2.439 466 I HA 0.463 4.633 4.170 -0.000 0.000 0.285 466 I C -0.607 175.696 176.117 0.310 0.000 1.021 466 I CA -0.425 60.937 61.300 0.103 0.000 1.091 466 I CB 1.598 39.608 38.000 0.017 0.000 1.242 466 I HN 0.719 nan 8.210 nan 0.000 0.439 467 Q N 4.435 124.408 119.800 0.288 0.000 2.501 467 Q HA 0.536 4.876 4.340 -0.000 0.000 0.288 467 Q C -0.514 175.586 176.000 0.166 0.000 1.051 467 Q CA -0.919 55.028 55.803 0.241 0.000 0.788 467 Q CB 1.791 30.612 28.738 0.139 0.000 1.469 467 Q HN 0.484 nan 8.270 nan 0.000 0.416 468 N N -0.769 117.937 118.700 0.009 0.000 2.741 468 N HA -0.169 4.571 4.740 -0.000 0.000 0.250 468 N C -1.203 174.307 175.510 0.001 0.000 1.115 468 N CA 1.401 54.435 53.050 -0.026 0.000 0.724 468 N CB -1.816 36.684 38.487 0.022 0.000 1.090 468 N HN 0.640 nan 8.380 nan 0.000 0.558 469 F N 0.038 119.996 119.950 0.013 0.000 2.397 469 F HA 0.744 5.271 4.527 -0.000 0.000 0.331 469 F C 0.700 176.602 175.800 0.169 0.000 1.090 469 F CA -1.236 56.709 58.000 -0.090 0.000 1.065 469 F CB 0.956 39.704 39.000 -0.420 0.000 1.184 469 F HN -0.015 nan 8.300 nan 0.000 0.499 470 M N 1.587 121.406 119.600 0.366 0.000 2.501 470 M HA 0.649 5.129 4.480 -0.000 0.000 0.293 470 M C -3.147 173.481 176.300 0.547 0.000 1.192 470 M CA -2.019 53.580 55.300 0.497 0.000 0.886 470 M CB 2.364 35.173 32.600 0.348 0.000 1.710 470 M HN 0.247 nan 8.290 nan 0.000 0.457 471 P HA 0.133 nan 4.420 nan 0.000 0.293 471 P C -0.025 177.460 177.300 0.308 0.000 1.298 471 P CA -0.147 63.143 63.100 0.317 0.000 0.757 471 P CB 0.224 32.019 31.700 0.158 0.000 1.262 472 E N -1.105 118.982 120.200 -0.188 0.000 2.427 472 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 472 E C -0.551 176.096 176.600 0.078 0.000 1.028 472 E CA 0.354 56.495 56.400 -0.432 0.000 0.864 472 E CB -0.602 28.406 29.700 -1.153 0.000 0.813 472 E HN 0.241 nan 8.360 nan 0.000 0.514 473 D N 1.472 121.915 120.400 0.073 0.000 2.417 473 D HA 0.341 4.981 4.640 -0.000 0.000 0.250 473 D C -0.696 175.638 176.300 0.057 0.000 1.166 473 D CA 0.387 54.416 54.000 0.048 0.000 0.881 473 D CB 1.016 41.833 40.800 0.027 0.000 1.164 473 D HN 0.214 nan 8.370 nan 0.000 0.467 474 I N 0.969 121.545 120.570 0.009 0.000 2.787 474 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 474 I C -1.114 174.982 176.117 -0.035 0.000 1.365 474 I CA -0.172 61.084 61.300 -0.073 0.000 1.029 474 I CB 1.644 39.423 38.000 -0.368 0.000 1.313 474 I HN 0.166 nan 8.210 nan 0.000 0.431 475 S N 4.555 120.245 115.700 -0.016 0.000 2.578 475 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 475 S C -1.145 173.415 174.600 -0.068 0.000 1.091 475 S CA -0.622 57.578 58.200 0.000 0.000 1.032 475 S CB 2.164 65.414 63.200 0.085 0.000 1.064 475 S HN 0.367 nan 8.310 nan 0.000 0.508 476 V N 2.912 122.770 119.914 -0.092 0.000 2.588 476 V HA 0.531 4.651 4.120 -0.000 0.000 0.304 476 V C -0.625 175.289 176.094 -0.300 0.000 1.042 476 V CA -0.805 61.364 62.300 -0.219 0.000 0.877 476 V CB 1.605 33.283 31.823 -0.241 0.000 0.996 476 V HN 0.943 nan 8.190 nan 0.000 0.425 477 Q N 2.707 122.307 119.800 -0.333 0.000 2.375 477 Q HA 0.623 4.963 4.340 -0.000 0.000 0.271 477 Q C -1.999 173.830 176.000 -0.286 0.000 1.074 477 Q CA -0.824 54.829 55.803 -0.250 0.000 0.808 477 Q CB 2.363 30.992 28.738 -0.182 0.000 1.327 477 Q HN 0.602 nan 8.270 nan 0.000 0.441 478 W N 2.226 123.457 121.300 -0.115 0.000 2.520 478 W HA 0.555 5.215 4.660 -0.000 0.000 0.323 478 W C -1.188 175.371 176.519 0.067 0.000 1.062 478 W CA -0.544 56.797 57.345 -0.007 0.000 1.215 478 W CB 1.381 30.862 29.460 0.035 0.000 1.340 478 W HN 0.495 nan 8.180 nan 0.000 0.516 479 L N 3.401 124.808 121.223 0.307 0.000 2.346 479 L HA 0.469 4.809 4.340 -0.000 0.000 0.276 479 L C -0.243 176.799 176.870 0.286 0.000 1.006 479 L CA -0.803 54.177 54.840 0.233 0.000 0.817 479 L CB 1.578 43.706 42.059 0.115 0.000 1.272 479 L HN 0.441 nan 8.230 nan 0.000 0.421 480 H N 3.891 123.008 119.070 0.079 0.000 2.771 480 H HA 0.282 4.838 4.556 0.000 0.000 0.361 480 H C -0.514 174.782 175.328 -0.054 0.000 1.108 480 H CA -0.606 55.402 56.048 -0.066 0.000 1.201 480 H CB 1.475 31.198 29.762 -0.066 0.000 1.681 480 H HN 0.713 nan 8.280 nan 0.000 0.534 481 N N 3.629 122.058 118.700 -0.452 0.000 2.727 481 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 481 N C -0.320 175.113 175.510 -0.127 0.000 1.048 481 N CA 1.480 54.342 53.050 -0.313 0.000 0.714 481 N CB -1.100 37.189 38.487 -0.331 0.000 0.959 481 N HN 0.845 nan 8.380 nan 0.000 0.544 482 E N -3.135 117.020 120.200 -0.075 0.000 2.539 482 E HA -0.217 4.133 4.350 -0.000 0.000 0.253 482 E C -0.162 176.438 176.600 0.000 0.000 1.145 482 E CA 1.317 57.702 56.400 -0.025 0.000 0.738 482 E CB -1.240 28.441 29.700 -0.032 0.000 1.308 482 E HN 0.621 nan 8.360 nan 0.000 0.409 483 V N -3.404 116.521 119.914 0.018 0.000 3.007 483 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 483 V C 0.065 176.213 176.094 0.090 0.000 1.120 483 V CA -1.169 61.160 62.300 0.048 0.000 0.980 483 V CB 2.132 33.977 31.823 0.037 0.000 1.033 483 V HN 0.126 nan 8.190 nan 0.000 0.429 484 Q N 1.993 121.853 119.800 0.101 0.000 2.313 484 Q HA 0.496 4.836 4.340 -0.000 0.000 0.266 484 Q C -0.841 175.240 176.000 0.135 0.000 0.989 484 Q CA -0.332 55.544 55.803 0.123 0.000 0.890 484 Q CB 1.041 29.846 28.738 0.111 0.000 1.200 484 Q HN 0.786 nan 8.270 nan 0.000 0.396 485 L N 5.833 127.164 121.223 0.180 0.000 2.436 485 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 485 L C -1.887 175.066 176.870 0.138 0.000 1.168 485 L CA -2.101 52.842 54.840 0.171 0.000 0.815 485 L CB 0.374 42.562 42.059 0.215 0.000 1.109 485 L HN 0.648 nan 8.230 nan 0.000 0.462 486 P HA -0.051 nan 4.420 nan 0.000 0.267 486 P C -0.125 177.209 177.300 0.057 0.000 1.200 486 P CA -0.158 62.977 63.100 0.059 0.000 0.772 486 P CB 0.401 32.121 31.700 0.034 0.000 0.855 487 D N 2.048 122.450 120.400 0.004 0.000 2.178 487 D HA -0.154 4.486 4.640 -0.000 0.000 0.202 487 D C 1.454 177.595 176.300 -0.264 0.000 0.974 487 D CA 1.408 55.355 54.000 -0.088 0.000 0.841 487 D CB -0.856 39.886 40.800 -0.098 0.000 0.953 487 D HN 0.324 nan 8.370 nan 0.000 0.478 488 A N 0.678 123.413 122.820 -0.142 0.000 2.131 488 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 488 A C 2.255 179.756 177.584 -0.138 0.000 1.158 488 A CA 0.845 52.800 52.037 -0.138 0.000 0.665 488 A CB -0.562 18.394 19.000 -0.073 0.000 0.795 488 A HN 0.086 nan 8.150 nan 0.000 0.460 489 R N -0.445 119.992 120.500 -0.105 0.000 2.236 489 R HA 0.004 4.344 4.340 -0.000 0.000 0.208 489 R C 0.370 176.625 176.300 -0.075 0.000 1.036 489 R CA 0.719 56.778 56.100 -0.069 0.000 1.001 489 R CB -0.163 30.128 30.300 -0.015 0.000 0.896 489 R HN 0.943 nan 8.270 nan 0.000 0.464 490 H N -1.656 117.378 119.070 -0.059 0.000 2.731 490 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 490 H C -1.055 174.283 175.328 0.017 0.000 1.168 490 H CA -0.731 55.278 56.048 -0.065 0.000 1.181 490 H CB 1.846 31.600 29.762 -0.013 0.000 1.743 490 H HN -0.125 nan 8.280 nan 0.000 0.547 491 S N 1.454 117.252 115.700 0.163 0.000 2.526 491 S HA 0.449 4.919 4.470 -0.000 0.000 0.293 491 S C -0.705 174.081 174.600 0.310 0.000 1.092 491 S CA -0.825 57.463 58.200 0.147 0.000 0.980 491 S CB 1.870 65.105 63.200 0.059 0.000 1.048 491 S HN 0.683 nan 8.310 nan 0.000 0.483 492 T N 2.813 117.534 114.554 0.278 0.000 2.823 492 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 492 T C 0.535 175.348 174.700 0.188 0.000 0.998 492 T CA -0.565 61.694 62.100 0.265 0.000 0.994 492 T CB 1.469 70.490 68.868 0.254 0.000 0.960 492 T HN 0.937 nan 8.240 nan 0.000 0.448 493 T N 1.813 116.497 114.554 0.216 0.000 2.766 493 T HA 0.266 4.616 4.350 -0.000 0.000 0.295 493 T C 0.103 174.874 174.700 0.118 0.000 1.024 493 T CA -0.906 61.298 62.100 0.174 0.000 1.018 493 T CB 0.451 69.468 68.868 0.249 0.000 1.002 493 T HN 0.344 nan 8.240 nan 0.000 0.532 494 Q N 1.279 121.121 119.800 0.070 0.000 2.299 494 Q HA 0.312 4.652 4.340 -0.000 0.000 0.246 494 Q C -2.338 173.658 176.000 -0.007 0.000 0.935 494 Q CA -1.948 53.875 55.803 0.034 0.000 0.887 494 Q CB 0.588 29.336 28.738 0.017 0.000 1.223 494 Q HN 0.530 nan 8.270 nan 0.000 0.439 495 P HA 0.063 nan 4.420 nan 0.000 0.265 495 P C -0.610 176.644 177.300 -0.076 0.000 1.193 495 P CA 0.511 63.595 63.100 -0.026 0.000 0.765 495 P CB 0.560 32.238 31.700 -0.037 0.000 0.823 496 R N 1.979 122.305 120.500 -0.290 0.000 2.750 496 R HA 0.383 4.723 4.340 -0.000 0.000 0.281 496 R C -0.086 176.107 176.300 -0.179 0.000 0.972 496 R CA -1.046 54.882 56.100 -0.288 0.000 0.912 496 R CB 1.988 31.923 30.300 -0.608 0.000 1.187 496 R HN 0.353 nan 8.270 nan 0.000 0.464 497 K N 1.581 121.932 120.400 -0.081 0.000 2.401 497 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 497 K C 0.460 177.057 176.600 -0.006 0.000 1.018 497 K CA 0.142 56.270 56.287 -0.263 0.000 0.981 497 K CB 0.830 33.179 32.500 -0.252 0.000 0.933 497 K HN 0.656 nan 8.250 nan 0.000 0.477 498 T N -0.438 114.103 114.554 -0.022 0.000 2.754 498 T HA 0.115 4.465 4.350 -0.000 0.000 0.286 498 T C 1.174 175.861 174.700 -0.021 0.000 0.997 498 T CA -0.573 61.572 62.100 0.075 0.000 0.982 498 T CB 0.714 69.584 68.868 0.002 0.000 1.027 498 T HN 0.396 nan 8.240 nan 0.000 0.529 499 K N 0.625 121.017 120.400 -0.014 0.000 2.211 499 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 499 K C 1.659 178.230 176.600 -0.048 0.000 1.050 499 K CA 0.932 57.204 56.287 -0.026 0.000 0.945 499 K CB -0.886 31.601 32.500 -0.021 0.000 0.732 499 K HN 0.764 nan 8.250 nan 0.000 0.451 500 G N 0.482 109.245 108.800 -0.063 0.000 2.608 500 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 500 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 500 G C 0.794 175.621 174.900 -0.121 0.000 1.572 500 G CA -0.192 44.863 45.100 -0.075 0.000 1.064 500 G HN 0.137 nan 8.290 nan 0.000 0.556 501 S N -0.603 115.015 115.700 -0.137 0.000 2.523 501 S HA 0.316 4.786 4.470 -0.000 0.000 0.217 501 S C 1.015 175.416 174.600 -0.332 0.000 0.996 501 S CA 0.178 58.264 58.200 -0.190 0.000 0.921 501 S CB 0.557 63.697 63.200 -0.099 0.000 0.829 501 S HN 0.802 nan 8.310 nan 0.000 0.495 502 G N 0.530 109.149 108.800 -0.303 0.000 2.535 502 G HA2 0.630 4.590 3.960 -0.000 0.000 0.303 502 G HA3 0.630 4.590 3.960 -0.000 0.000 0.303 502 G C -0.800 173.724 174.900 -0.626 0.000 1.237 502 G CA -0.440 44.446 45.100 -0.356 0.000 0.986 502 G HN 0.215 nan 8.290 nan 0.000 0.494 503 F N -0.992 118.654 119.950 -0.507 0.000 2.575 503 F HA 0.703 5.230 4.527 -0.000 0.000 0.330 503 F C -0.114 175.257 175.800 -0.714 0.000 1.056 503 F CA -0.655 56.958 58.000 -0.645 0.000 0.964 503 F CB 2.291 40.816 39.000 -0.792 0.000 1.258 503 F HN 0.524 nan 8.300 nan 0.000 0.484 504 F N 0.128 119.953 119.950 -0.208 0.000 2.613 504 F HA 0.863 5.390 4.527 -0.000 0.000 0.310 504 F C -1.515 174.372 175.800 0.146 0.000 1.085 504 F CA -1.574 56.404 58.000 -0.037 0.000 0.945 504 F CB 1.069 40.006 39.000 -0.104 0.000 1.298 504 F HN 0.411 nan 8.300 nan 0.000 0.455 505 V N -0.341 119.769 119.914 0.327 0.000 2.962 505 V HA 0.710 4.830 4.120 -0.000 0.000 0.313 505 V C -1.529 174.680 176.094 0.191 0.000 1.099 505 V CA -1.146 61.295 62.300 0.235 0.000 0.971 505 V CB 1.882 33.844 31.823 0.233 0.000 1.028 505 V HN 0.844 nan 8.190 nan 0.000 0.430 506 F N 1.219 121.369 119.950 0.333 0.000 2.492 506 F HA 0.777 5.304 4.527 0.000 0.000 0.327 506 F C 0.628 176.577 175.800 0.249 0.000 1.079 506 F CA -0.242 57.933 58.000 0.292 0.000 0.967 506 F CB 2.237 41.397 39.000 0.266 0.000 1.169 506 F HN 0.698 nan 8.300 nan 0.000 0.472 507 S N 2.631 118.616 115.700 0.475 0.000 2.500 507 S HA 0.615 5.085 4.470 -0.000 0.000 0.301 507 S C -0.957 173.931 174.600 0.481 0.000 1.092 507 S CA -0.694 57.780 58.200 0.458 0.000 1.030 507 S CB 1.026 64.498 63.200 0.453 0.000 1.031 507 S HN 0.720 nan 8.310 nan 0.000 0.483 508 R N 3.313 124.002 120.500 0.315 0.000 2.494 508 R HA 0.744 5.084 4.340 -0.000 0.000 0.305 508 R C -1.959 174.291 176.300 -0.084 0.000 0.959 508 R CA -0.732 55.437 56.100 0.114 0.000 0.864 508 R CB 1.213 31.555 30.300 0.070 0.000 1.159 508 R HN 0.530 nan 8.270 nan 0.000 0.446 509 L N 3.045 124.060 121.223 -0.346 0.000 2.528 509 L HA 0.365 4.705 4.340 -0.000 0.000 0.267 509 L C -1.227 175.397 176.870 -0.411 0.000 0.961 509 L CA -0.182 54.336 54.840 -0.537 0.000 0.866 509 L CB 2.110 43.412 42.059 -1.262 0.000 1.248 509 L HN 0.683 nan 8.230 nan 0.000 0.404 510 E N 4.163 124.209 120.200 -0.257 0.000 2.290 510 E HA 0.490 4.840 4.350 -0.000 0.000 0.277 510 E C -0.398 176.090 176.600 -0.185 0.000 1.035 510 E CA -0.345 55.942 56.400 -0.188 0.000 0.873 510 E CB 1.626 31.259 29.700 -0.112 0.000 1.029 510 E HN 0.533 nan 8.360 nan 0.000 0.419 511 V N -0.056 119.759 119.914 -0.164 0.000 3.103 511 V HA 0.708 4.828 4.120 -0.000 0.000 0.318 511 V C -0.008 176.148 176.094 0.104 0.000 1.114 511 V CA -0.859 61.385 62.300 -0.094 0.000 1.020 511 V CB 1.841 33.472 31.823 -0.321 0.000 1.085 511 V HN 0.750 nan 8.190 nan 0.000 0.446 512 T N -1.211 113.401 114.554 0.096 0.000 2.912 512 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 512 T C 0.779 175.194 174.700 -0.476 0.000 1.030 512 T CA -0.087 61.988 62.100 -0.041 0.000 1.020 512 T CB 1.949 70.766 68.868 -0.084 0.000 1.056 512 T HN 1.007 nan 8.240 nan 0.000 0.480 513 R N 1.418 121.269 120.500 -1.083 0.000 2.096 513 R HA -0.125 4.215 4.340 -0.000 0.000 0.240 513 R C 2.466 178.113 176.300 -1.088 0.000 1.139 513 R CA 1.999 56.843 56.100 -2.093 0.000 0.952 513 R CB -1.159 28.482 30.300 -1.099 0.000 0.854 513 R HN 0.842 nan 8.270 nan 0.000 0.436 514 A N 0.700 123.211 122.820 -0.515 0.000 2.009 514 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 514 A C 1.912 179.398 177.584 -0.163 0.000 1.175 514 A CA 2.105 53.984 52.037 -0.264 0.000 0.651 514 A CB -0.510 18.405 19.000 -0.141 0.000 0.815 514 A HN 0.664 nan 8.150 nan 0.000 0.459 515 E N -1.495 118.633 120.200 -0.121 0.000 2.042 515 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 515 E C 1.863 178.618 176.600 0.258 0.000 0.974 515 E CA 1.201 57.675 56.400 0.123 0.000 0.806 515 E CB -0.332 29.439 29.700 0.118 0.000 0.769 515 E HN 1.027 nan 8.360 nan 0.000 0.451 516 W N 1.956 123.428 121.300 0.287 0.000 2.519 516 W HA 0.037 4.697 4.660 -0.000 0.000 0.266 516 W C 1.355 177.989 176.519 0.192 0.000 1.253 516 W CA 0.494 58.035 57.345 0.328 0.000 1.274 516 W CB -0.137 29.527 29.460 0.340 0.000 1.114 516 W HN -0.105 nan 8.180 nan 0.000 0.596 517 E N 0.502 120.691 120.200 -0.018 0.000 2.122 517 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 517 E C 2.140 178.775 176.600 0.058 0.000 0.977 517 E CA 0.995 57.408 56.400 0.022 0.000 0.820 517 E CB -0.479 29.134 29.700 -0.145 0.000 0.770 517 E HN 0.416 nan 8.360 nan 0.000 0.462 518 Q N 0.821 120.648 119.800 0.045 0.000 2.119 518 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 518 Q C 0.396 176.426 176.000 0.051 0.000 0.972 518 Q CA 1.059 56.888 55.803 0.043 0.000 0.847 518 Q CB 0.469 29.234 28.738 0.044 0.000 0.903 518 Q HN -0.120 nan 8.270 nan 0.000 0.433 519 K N 1.149 121.626 120.400 0.128 0.000 2.635 519 K HA 0.059 4.379 4.320 -0.000 0.000 0.266 519 K C -1.900 174.815 176.600 0.191 0.000 1.033 519 K CA -0.221 56.117 56.287 0.086 0.000 0.919 519 K CB 1.139 33.563 32.500 -0.127 0.000 1.289 519 K HN -0.077 nan 8.250 nan 0.000 0.463 520 D N 3.317 123.836 120.400 0.198 0.000 2.741 520 D HA 0.074 4.714 4.640 -0.000 0.000 0.233 520 D C -0.765 175.659 176.300 0.208 0.000 1.160 520 D CA 0.345 54.523 54.000 0.296 0.000 1.003 520 D CB 0.178 41.155 40.800 0.295 0.000 1.064 520 D HN 0.445 nan 8.370 nan 0.000 0.503 521 E N 1.822 122.063 120.200 0.069 0.000 2.349 521 E HA 0.204 4.554 4.350 -0.000 0.000 0.290 521 E C -1.516 175.060 176.600 -0.040 0.000 0.901 521 E CA -0.598 55.863 56.400 0.101 0.000 0.800 521 E CB 0.574 30.304 29.700 0.049 0.000 1.303 521 E HN -0.006 nan 8.360 nan 0.000 0.397 522 F N 3.920 124.004 119.950 0.223 0.000 2.495 522 F HA 0.555 5.082 4.527 0.000 0.000 0.327 522 F C 0.121 176.060 175.800 0.231 0.000 1.103 522 F CA -0.750 57.416 58.000 0.276 0.000 0.949 522 F CB 1.408 40.578 39.000 0.284 0.000 1.142 522 F HN 0.305 nan 8.300 nan 0.000 0.457 523 I N 2.930 123.705 120.570 0.341 0.000 2.389 523 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 523 I C -0.775 175.278 176.117 -0.107 0.000 0.999 523 I CA -0.669 60.690 61.300 0.099 0.000 1.129 523 I CB 1.495 39.517 38.000 0.038 0.000 1.288 523 I HN 0.598 nan 8.210 nan 0.000 0.444 524 c N 7.531 125.886 118.600 -0.409 0.000 2.347 524 c HA 0.573 5.143 4.570 -0.000 0.000 0.353 524 c C 0.234 174.015 174.090 -0.515 0.000 1.273 524 c CA -0.357 55.420 56.329 -0.920 0.000 1.861 524 c CB 0.103 41.944 42.510 -1.116 0.000 2.420 524 c HN 0.918 nan 8.230 nan 0.000 0.542 525 R N 4.785 124.996 120.500 -0.481 0.000 2.476 525 R HA 0.663 5.003 4.340 -0.000 0.000 0.305 525 R C -0.630 175.508 176.300 -0.271 0.000 0.965 525 R CA -0.148 55.782 56.100 -0.284 0.000 0.867 525 R CB 1.258 31.453 30.300 -0.175 0.000 1.176 525 R HN 0.904 nan 8.270 nan 0.000 0.447 526 A N 3.821 126.508 122.820 -0.223 0.000 2.301 526 A HA 0.525 4.845 4.320 -0.000 0.000 0.298 526 A C -0.759 176.759 177.584 -0.110 0.000 1.185 526 A CA -0.586 51.335 52.037 -0.193 0.000 0.830 526 A CB 1.239 20.103 19.000 -0.226 0.000 1.112 526 A HN 0.487 nan 8.150 nan 0.000 0.508 527 V N 4.831 124.714 119.914 -0.050 0.000 2.357 527 V HA 0.469 4.589 4.120 -0.000 0.000 0.284 527 V C -0.202 175.939 176.094 0.078 0.000 1.018 527 V CA -0.276 62.048 62.300 0.039 0.000 0.841 527 V CB 0.897 32.814 31.823 0.157 0.000 0.991 527 V HN 0.976 nan 8.190 nan 0.000 0.437 528 H N 3.546 122.562 119.070 -0.090 0.000 3.085 528 H HA 0.229 4.785 4.556 -0.000 0.000 0.356 528 H C 0.672 175.893 175.328 -0.178 0.000 1.178 528 H CA -0.139 55.858 56.048 -0.084 0.000 1.214 528 H CB 2.460 32.123 29.762 -0.164 0.000 1.881 528 H HN 0.807 nan 8.280 nan 0.000 0.538 529 E N 2.462 122.432 120.200 -0.383 0.000 2.153 529 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 529 E C 1.326 177.835 176.600 -0.152 0.000 0.988 529 E CA 1.132 57.295 56.400 -0.395 0.000 0.811 529 E CB 0.080 29.738 29.700 -0.071 0.000 0.746 529 E HN 0.443 nan 8.360 nan 0.000 0.466 530 A N 1.421 124.329 122.820 0.145 0.000 2.167 530 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 530 A C 1.469 179.100 177.584 0.080 0.000 1.151 530 A CA 0.456 52.594 52.037 0.167 0.000 0.735 530 A CB -0.242 18.933 19.000 0.292 0.000 0.802 530 A HN 0.355 nan 8.150 nan 0.000 0.467 531 A N 0.280 123.133 122.820 0.054 0.000 2.454 531 A HA 0.497 4.817 4.320 -0.000 0.000 0.260 531 A C 0.405 177.945 177.584 -0.074 0.000 1.106 531 A CA 0.451 52.469 52.037 -0.032 0.000 0.780 531 A CB -0.039 18.928 19.000 -0.055 0.000 1.044 531 A HN 0.472 nan 8.150 nan 0.000 0.498 532 S N 3.196 118.862 115.700 -0.058 0.000 2.500 532 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 532 S C -2.136 172.433 174.600 -0.052 0.000 1.092 532 S CA -1.094 57.072 58.200 -0.057 0.000 1.030 532 S CB 0.859 64.037 63.200 -0.036 0.000 1.031 532 S HN 0.733 nan 8.310 nan 0.000 0.483 533 P HA 0.619 nan 4.420 nan 0.000 0.321 533 P C -0.109 177.143 177.300 -0.080 0.000 1.304 533 P CA -0.490 62.573 63.100 -0.062 0.000 0.759 533 P CB 0.089 31.764 31.700 -0.043 0.000 1.385 534 S N -3.399 112.249 115.700 -0.087 0.000 2.981 534 S HA -0.240 4.230 4.470 -0.000 0.000 0.274 534 S C 0.461 174.985 174.600 -0.127 0.000 1.297 534 S CA 1.419 59.570 58.200 -0.082 0.000 1.266 534 S CB -1.990 61.179 63.200 -0.051 0.000 1.542 534 S HN 0.664 nan 8.310 nan 0.000 0.674 535 Q N -0.365 119.317 119.800 -0.196 0.000 2.468 535 Q HA -0.186 4.154 4.340 -0.000 0.000 0.256 535 Q C 0.164 176.080 176.000 -0.141 0.000 0.984 535 Q CA 1.736 57.374 55.803 -0.276 0.000 1.110 535 Q CB -2.225 26.137 28.738 -0.626 0.000 1.527 535 Q HN 1.048 nan 8.270 nan 0.000 0.535 536 T N -3.747 110.750 114.554 -0.095 0.000 2.876 536 T HA 0.805 5.155 4.350 -0.000 0.000 0.289 536 T C -0.296 174.352 174.700 -0.086 0.000 1.014 536 T CA -0.804 61.253 62.100 -0.072 0.000 0.986 536 T CB 2.388 71.228 68.868 -0.048 0.000 1.021 536 T HN -0.000 nan 8.240 nan 0.000 0.458 537 V N 3.246 123.096 119.914 -0.106 0.000 2.656 537 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 537 V C -0.484 175.521 176.094 -0.149 0.000 1.051 537 V CA -0.864 61.362 62.300 -0.124 0.000 0.893 537 V CB 1.638 33.376 31.823 -0.142 0.000 0.999 537 V HN 1.164 nan 8.190 nan 0.000 0.426 538 Q N 3.310 123.024 119.800 -0.143 0.000 2.501 538 Q HA 0.915 5.255 4.340 -0.000 0.000 0.288 538 Q C -1.264 174.644 176.000 -0.153 0.000 1.051 538 Q CA -1.269 54.439 55.803 -0.160 0.000 0.788 538 Q CB 3.045 31.709 28.738 -0.124 0.000 1.469 538 Q HN 0.519 nan 8.270 nan 0.000 0.416 539 R N 0.237 120.640 120.500 -0.163 0.000 2.522 539 R HA 0.691 5.031 4.340 -0.000 0.000 0.283 539 R C -1.806 174.444 176.300 -0.083 0.000 1.074 539 R CA 0.088 56.108 56.100 -0.134 0.000 0.925 539 R CB 2.418 32.611 30.300 -0.179 0.000 1.205 539 R HN 0.860 nan 8.270 nan 0.000 0.436 540 A N 2.830 125.632 122.820 -0.030 0.000 2.327 540 A HA 0.652 4.972 4.320 -0.000 0.000 0.283 540 A C -0.843 176.775 177.584 0.056 0.000 1.127 540 A CA -0.446 51.613 52.037 0.036 0.000 0.810 540 A CB 1.187 20.211 19.000 0.041 0.000 1.066 540 A HN 0.510 nan 8.150 nan 0.000 0.492 541 V N 2.000 121.999 119.914 0.141 0.000 2.925 541 V HA 0.786 4.906 4.120 -0.000 0.000 0.311 541 V C -0.165 176.067 176.094 0.230 0.000 1.104 541 V CA 0.204 62.593 62.300 0.147 0.000 0.954 541 V CB 2.588 34.498 31.823 0.145 0.000 1.022 541 V HN 1.486 nan 8.190 nan 0.000 0.427 542 S N 3.476 119.276 115.700 0.168 0.000 2.600 542 S HA 0.588 5.058 4.470 -0.000 0.000 0.300 542 S C 0.431 175.074 174.600 0.072 0.000 1.087 542 S CA -0.311 58.004 58.200 0.191 0.000 0.965 542 S CB 1.622 64.913 63.200 0.151 0.000 1.089 542 S HN 0.668 nan 8.310 nan 0.000 0.496 543 V N 1.630 121.547 119.914 0.005 0.000 2.548 543 V HA 0.003 4.123 4.120 -0.000 0.000 0.249 543 V C 0.777 176.751 176.094 -0.200 0.000 1.055 543 V CA 1.463 63.617 62.300 -0.243 0.000 1.065 543 V CB -1.391 30.029 31.823 -0.671 0.000 0.681 543 V HN 0.814 nan 8.190 nan 0.000 0.462 544 N N 0.000 118.648 118.700 -0.087 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 544 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667