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 1qiu_1_C DATA FIRST_RESID 319 DATA SEQUENCE VSIKKSSGLN FDNTAIAINA GKGLEFDTNT SESPDINPIK TKIGSGIDYN DATA SEQUENCE ENGAMITKLG AGLSFDNSGA ITIGNKNDDK LTLWTTPDPS PNCRIHSDND DATA SEQUENCE CKFTLVLTKC GSQVLATVAA LAVSGDLSSM TGTVASVSIF LRFDQNGVLM DATA SEQUENCE ENSSLKKHYW NFRNGNSTNA NPYTNAVGFM PNLLAYPKTQ SQTAKNNIVS DATA SEQUENCE QVYLHGDKTK PMILTITLNG TSESTETSEV STYSMSFTWS WESGKYTTET DATA SEQUENCE FATNSYTFSY IAQE 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 319 V HA 0.000 nan 4.120 nan 0.000 0.244 319 V C 0.000 176.179 176.094 0.142 0.000 1.182 319 V CA 0.000 62.361 62.300 0.101 0.000 1.235 319 V CB 0.000 31.908 31.823 0.142 0.000 1.184 320 S N 5.521 121.279 115.700 0.097 0.000 2.433 320 S HA 0.906 5.376 4.470 0.000 0.000 0.310 320 S C -0.419 174.219 174.600 0.064 0.000 1.097 320 S CA -0.656 57.602 58.200 0.096 0.000 1.103 320 S CB 1.634 64.870 63.200 0.059 0.000 0.992 320 S HN 0.995 nan 8.310 nan 0.000 0.469 321 I N -0.594 120.009 120.570 0.056 0.000 2.863 321 I HA 0.622 4.792 4.170 0.000 0.000 0.311 321 I C -0.367 175.737 176.117 -0.022 0.000 1.026 321 I CA -1.253 60.027 61.300 -0.033 0.000 1.077 321 I CB 1.859 39.748 38.000 -0.185 0.000 1.262 321 I HN 0.618 nan 8.210 nan 0.000 0.461 322 K N 3.287 123.664 120.400 -0.039 0.000 2.360 322 K HA 0.319 4.639 4.320 0.000 0.000 0.235 322 K C 0.274 176.853 176.600 -0.036 0.000 1.077 322 K CA -0.450 55.823 56.287 -0.023 0.000 1.035 322 K CB 0.614 33.104 32.500 -0.016 0.000 1.623 322 K HN 0.639 nan 8.250 nan 0.000 0.462 323 K N 0.083 120.463 120.400 -0.034 0.000 2.362 323 K HA -0.135 4.185 4.320 0.000 0.000 0.202 323 K C 1.501 178.089 176.600 -0.019 0.000 1.045 323 K CA 0.997 57.263 56.287 -0.035 0.000 0.936 323 K CB 0.073 32.566 32.500 -0.010 0.000 0.747 323 K HN 0.270 nan 8.250 nan 0.000 0.467 324 S N 0.992 116.685 115.700 -0.011 0.000 2.603 324 S HA -0.038 4.432 4.470 0.000 0.000 0.229 324 S C 0.484 175.078 174.600 -0.011 0.000 0.972 324 S CA 0.594 58.790 58.200 -0.007 0.000 0.935 324 S CB 0.022 63.220 63.200 -0.003 0.000 0.769 324 S HN 0.315 nan 8.310 nan 0.000 0.536 325 S N -0.866 114.824 115.700 -0.017 0.000 2.407 325 S HA 0.551 5.021 4.470 0.000 0.000 0.166 325 S C 0.693 175.280 174.600 -0.022 0.000 1.445 325 S CA -0.065 58.125 58.200 -0.017 0.000 1.260 325 S CB 0.128 63.318 63.200 -0.016 0.000 1.401 325 S HN 0.790 nan 8.310 nan 0.000 0.379 326 G N 0.658 109.446 108.800 -0.020 0.000 2.168 326 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 326 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 326 G C -0.355 174.528 174.900 -0.029 0.000 0.997 326 G CA 0.536 45.626 45.100 -0.017 0.000 0.708 326 G HN 0.677 nan 8.290 nan 0.000 0.520 327 L N -0.025 121.162 121.223 -0.060 0.000 2.362 327 L HA 0.723 5.063 4.340 0.000 0.000 0.271 327 L C 0.148 176.918 176.870 -0.167 0.000 1.002 327 L CA -0.752 54.019 54.840 -0.114 0.000 0.818 327 L CB 1.907 43.880 42.059 -0.144 0.000 1.298 327 L HN 0.352 nan 8.230 nan 0.000 0.420 328 N N 0.347 118.909 118.700 -0.230 0.000 3.439 328 N HA 0.575 5.315 4.740 0.000 0.000 0.313 328 N C -1.676 173.589 175.510 -0.408 0.000 1.598 328 N CA -0.547 52.350 53.050 -0.254 0.000 0.830 328 N CB 1.400 39.852 38.487 -0.058 0.000 1.849 328 N HN 0.220 nan 8.380 nan 0.000 0.598 329 F N 0.197 120.154 119.950 0.011 0.000 2.598 329 F HA 0.375 4.902 4.527 0.000 0.000 0.327 329 F C -0.542 175.260 175.800 0.002 0.000 1.057 329 F CA -0.432 57.570 58.000 0.004 0.000 0.957 329 F CB 1.676 40.677 39.000 0.002 0.000 1.278 329 F HN 0.350 nan 8.300 nan 0.000 0.484 330 D N 0.964 121.509 120.400 0.242 0.000 2.381 330 D HA 0.186 4.826 4.640 0.000 0.000 0.245 330 D C -0.762 175.589 176.300 0.086 0.000 1.297 330 D CA -0.150 53.919 54.000 0.116 0.000 0.931 330 D CB 0.031 40.868 40.800 0.062 0.000 1.334 330 D HN 0.547 nan 8.370 nan 0.000 0.535 331 N N 3.038 121.773 118.700 0.058 0.000 2.783 331 N HA -0.221 4.519 4.740 0.000 0.000 0.247 331 N C -0.384 175.120 175.510 -0.010 0.000 1.089 331 N CA 1.486 54.543 53.050 0.012 0.000 0.690 331 N CB -1.660 36.833 38.487 0.011 0.000 0.991 331 N HN 0.451 nan 8.380 nan 0.000 0.552 332 T N -2.805 111.720 114.554 -0.048 0.000 4.543 332 T HA -0.157 4.193 4.350 0.000 0.000 0.313 332 T C 0.054 174.791 174.700 0.063 0.000 1.051 332 T CA 1.426 63.402 62.100 -0.207 0.000 2.160 332 T CB -1.783 66.947 68.868 -0.229 0.000 1.904 332 T HN 1.207 nan 8.240 nan 0.000 0.924 333 A N 0.812 123.772 122.820 0.234 0.000 2.287 333 A HA 0.742 5.062 4.320 0.000 0.000 0.317 333 A C 0.350 178.106 177.584 0.288 0.000 1.220 333 A CA -0.740 51.430 52.037 0.221 0.000 0.835 333 A CB 0.641 19.696 19.000 0.093 0.000 1.180 333 A HN 0.554 nan 8.150 nan 0.000 0.500 334 I N 1.699 122.401 120.570 0.219 0.000 2.752 334 I HA 0.314 4.484 4.170 0.000 0.000 0.287 334 I C 0.767 176.845 176.117 -0.065 0.000 1.188 334 I CA 0.730 61.999 61.300 -0.052 0.000 1.427 334 I CB 0.813 38.763 38.000 -0.083 0.000 1.365 334 I HN 0.749 nan 8.210 nan 0.000 0.585 335 A N 6.892 129.640 122.820 -0.120 0.000 2.594 335 A HA 0.600 4.920 4.320 0.000 0.000 0.296 335 A C -0.593 176.960 177.584 -0.051 0.000 1.061 335 A CA -0.743 51.246 52.037 -0.079 0.000 0.689 335 A CB 1.084 20.042 19.000 -0.071 0.000 1.280 335 A HN 0.700 nan 8.150 nan 0.000 0.406 336 I N 0.030 120.608 120.570 0.012 0.000 2.471 336 I HA 0.346 4.516 4.170 0.000 0.000 0.286 336 I C 0.136 176.344 176.117 0.151 0.000 1.079 336 I CA -0.274 61.067 61.300 0.067 0.000 1.398 336 I CB 0.723 38.786 38.000 0.105 0.000 1.403 336 I HN 0.605 nan 8.210 nan 0.000 0.530 337 N N 5.980 124.727 118.700 0.077 0.000 2.663 337 N HA 0.379 5.119 4.740 0.000 0.000 0.250 337 N C -0.343 175.197 175.510 0.050 0.000 1.129 337 N CA -0.214 52.886 53.050 0.083 0.000 0.995 337 N CB 0.544 39.050 38.487 0.032 0.000 1.324 337 N HN 0.828 nan 8.380 nan 0.000 0.512 338 A N 1.599 124.446 122.820 0.044 0.000 2.363 338 A HA 0.618 4.938 4.320 0.000 0.000 0.270 338 A C 0.963 178.483 177.584 -0.106 0.000 1.121 338 A CA -0.026 51.954 52.037 -0.095 0.000 0.800 338 A CB 0.499 19.302 19.000 -0.328 0.000 1.052 338 A HN 0.666 nan 8.150 nan 0.000 0.493 339 G N 1.385 110.134 108.800 -0.085 0.000 3.110 339 G HA2 0.347 4.307 3.960 0.000 0.000 0.207 339 G HA3 0.347 4.307 3.960 0.000 0.000 0.207 339 G C -0.085 174.769 174.900 -0.076 0.000 1.841 339 G CA -0.552 44.508 45.100 -0.066 0.000 0.751 339 G HN 0.705 nan 8.290 nan 0.000 0.771 340 K N 0.511 120.880 120.400 -0.053 0.000 2.355 340 K HA 0.390 4.710 4.320 0.000 0.000 0.270 340 K C 1.121 177.690 176.600 -0.052 0.000 1.003 340 K CA 0.745 57.004 56.287 -0.047 0.000 0.957 340 K CB 0.810 33.290 32.500 -0.033 0.000 0.939 340 K HN 0.816 nan 8.250 nan 0.000 0.482 341 G N 1.073 109.844 108.800 -0.048 0.000 2.205 341 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 341 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 341 G C -0.303 174.565 174.900 -0.052 0.000 0.977 341 G CA 0.352 45.426 45.100 -0.043 0.000 0.652 341 G HN 0.314 nan 8.290 nan 0.000 0.539 342 L N 0.051 121.221 121.223 -0.088 0.000 2.388 342 L HA 0.852 5.192 4.340 0.000 0.000 0.264 342 L C -0.025 176.703 176.870 -0.237 0.000 0.998 342 L CA -0.750 54.008 54.840 -0.137 0.000 0.817 342 L CB 2.013 43.987 42.059 -0.143 0.000 1.338 342 L HN 0.609 nan 8.230 nan 0.000 0.414 343 E N 0.608 120.619 120.200 -0.314 0.000 2.442 343 E HA 0.494 4.844 4.350 0.000 0.000 0.278 343 E C -1.750 174.551 176.600 -0.497 0.000 1.082 343 E CA -0.760 55.360 56.400 -0.467 0.000 0.861 343 E CB 1.143 30.723 29.700 -0.199 0.000 1.462 343 E HN 0.084 nan 8.360 nan 0.000 0.458 344 F N 1.266 121.222 119.950 0.009 0.000 2.427 344 F HA 0.262 4.789 4.527 0.000 0.000 0.346 344 F C 0.314 176.115 175.800 0.002 0.000 1.120 344 F CA -1.029 56.973 58.000 0.003 0.000 1.033 344 F CB 1.256 40.257 39.000 0.001 0.000 1.126 344 F HN 0.375 nan 8.300 nan 0.000 0.462 345 D N 2.509 123.006 120.400 0.163 0.000 2.368 345 D HA -0.025 4.615 4.640 0.000 0.000 0.268 345 D C 0.900 177.251 176.300 0.084 0.000 1.298 345 D CA 0.501 54.551 54.000 0.083 0.000 0.938 345 D CB 0.947 41.769 40.800 0.037 0.000 1.101 345 D HN 0.613 nan 8.370 nan 0.000 0.509 346 T N 3.077 117.675 114.554 0.075 0.000 2.942 346 T HA -0.053 4.297 4.350 0.000 0.000 0.265 346 T C 1.119 175.840 174.700 0.035 0.000 1.062 346 T CA 0.410 62.545 62.100 0.059 0.000 1.139 346 T CB 0.089 68.991 68.868 0.057 0.000 0.883 346 T HN 0.433 nan 8.240 nan 0.000 0.468 347 N N 2.605 121.322 118.700 0.029 0.000 2.878 347 N HA 0.077 4.817 4.740 0.000 0.000 0.282 347 N C -0.422 175.094 175.510 0.009 0.000 1.284 347 N CA 0.239 53.300 53.050 0.017 0.000 1.053 347 N CB 0.200 38.697 38.487 0.017 0.000 1.382 347 N HN 0.298 nan 8.380 nan 0.000 0.529 348 T N -0.447 114.112 114.554 0.010 0.000 2.909 348 T HA 0.052 4.402 4.350 0.000 0.000 0.286 348 T C 1.452 176.152 174.700 0.000 0.000 1.002 348 T CA -0.374 61.728 62.100 0.002 0.000 1.074 348 T CB 2.111 70.981 68.868 0.005 0.000 0.984 348 T HN 0.063 nan 8.240 nan 0.000 0.495 349 S N 0.899 116.597 115.700 -0.003 0.000 2.465 349 S HA -0.101 4.369 4.470 0.000 0.000 0.241 349 S C 1.127 175.725 174.600 -0.004 0.000 1.000 349 S CA 1.263 59.461 58.200 -0.003 0.000 0.964 349 S CB -0.125 63.072 63.200 -0.005 0.000 0.763 349 S HN 0.653 nan 8.310 nan 0.000 0.512 350 E N 0.667 120.864 120.200 -0.005 0.000 2.603 350 E HA 0.306 4.656 4.350 0.000 0.000 0.211 350 E C 0.110 176.704 176.600 -0.009 0.000 0.995 350 E CA -0.123 56.273 56.400 -0.007 0.000 0.990 350 E CB 0.819 30.514 29.700 -0.010 0.000 1.036 350 E HN 0.239 nan 8.360 nan 0.000 0.475 351 S N 1.319 117.016 115.700 -0.005 0.000 2.560 351 S HA 0.070 4.540 4.470 0.000 0.000 0.284 351 S C -1.577 173.018 174.600 -0.007 0.000 1.327 351 S CA -0.974 57.223 58.200 -0.006 0.000 1.055 351 S CB 0.651 63.854 63.200 0.005 0.000 0.868 351 S HN -0.084 nan 8.310 nan 0.000 0.506 352 P HA 0.105 nan 4.420 nan 0.000 0.240 352 P C 0.586 177.863 177.300 -0.039 0.000 1.190 352 P CA 0.097 63.182 63.100 -0.025 0.000 0.781 352 P CB 0.122 31.807 31.700 -0.025 0.000 0.931 353 D N 0.859 121.241 120.400 -0.030 0.000 2.182 353 D HA -0.159 4.481 4.640 0.000 0.000 0.193 353 D C 0.926 177.202 176.300 -0.040 0.000 0.999 353 D CA 1.223 55.204 54.000 -0.032 0.000 0.850 353 D CB -0.639 40.148 40.800 -0.022 0.000 0.994 353 D HN 0.219 nan 8.370 nan 0.000 0.450 354 I N 1.591 122.143 120.570 -0.029 0.000 2.282 354 I HA 0.096 4.266 4.170 0.000 0.000 0.290 354 I C -0.136 175.967 176.117 -0.023 0.000 1.090 354 I CA 0.031 61.314 61.300 -0.028 0.000 1.231 354 I CB -0.041 37.949 38.000 -0.017 0.000 1.434 354 I HN -0.133 nan 8.210 nan 0.000 0.487 355 N N 8.416 127.091 118.700 -0.042 0.000 2.936 355 N HA 0.259 4.999 4.740 0.000 0.000 0.243 355 N C -2.370 173.154 175.510 0.023 0.000 1.149 355 N CA -1.394 51.644 53.050 -0.019 0.000 0.914 355 N CB 1.018 39.456 38.487 -0.082 0.000 1.179 355 N HN 0.352 nan 8.380 nan 0.000 0.502 356 P HA -0.003 nan 4.420 nan 0.000 0.268 356 P C -0.216 177.198 177.300 0.191 0.000 1.208 356 P CA -0.026 63.123 63.100 0.081 0.000 0.777 356 P CB 1.539 33.261 31.700 0.037 0.000 0.875 357 I N 1.957 122.660 120.570 0.221 0.000 2.532 357 I HA 0.324 4.494 4.170 0.000 0.000 0.292 357 I C 0.120 176.282 176.117 0.074 0.000 1.014 357 I CA -0.352 61.097 61.300 0.248 0.000 1.340 357 I CB 0.726 38.875 38.000 0.247 0.000 1.422 357 I HN 0.480 nan 8.210 nan 0.000 0.528 358 K N 3.169 123.573 120.400 0.007 0.000 2.571 358 K HA 0.460 4.780 4.320 0.000 0.000 0.289 358 K C -0.968 175.631 176.600 -0.002 0.000 1.028 358 K CA -0.785 55.504 56.287 0.002 0.000 0.895 358 K CB 0.674 33.168 32.500 -0.010 0.000 1.534 358 K HN 0.517 nan 8.250 nan 0.000 0.421 359 T N -1.240 113.352 114.554 0.063 0.000 2.913 359 T HA 0.244 4.594 4.350 0.000 0.000 0.297 359 T C -0.279 174.470 174.700 0.082 0.000 1.029 359 T CA -0.690 61.450 62.100 0.067 0.000 1.104 359 T CB 0.635 69.565 68.868 0.102 0.000 0.964 359 T HN 0.591 nan 8.240 nan 0.000 0.532 360 K N 3.115 123.523 120.400 0.014 0.000 2.299 360 K HA 0.436 4.756 4.320 0.000 0.000 0.268 360 K C 0.022 176.612 176.600 -0.015 0.000 1.075 360 K CA -0.838 55.450 56.287 0.003 0.000 0.936 360 K CB 0.013 32.492 32.500 -0.034 0.000 1.228 360 K HN 0.755 nan 8.250 nan 0.000 0.454 361 I N -0.223 120.331 120.570 -0.027 0.000 3.076 361 I HA 0.787 4.957 4.170 0.000 0.000 0.313 361 I C 0.217 176.292 176.117 -0.069 0.000 1.053 361 I CA -0.777 60.470 61.300 -0.089 0.000 1.048 361 I CB 1.985 39.849 38.000 -0.227 0.000 1.264 361 I HN 0.587 nan 8.210 nan 0.000 0.498 362 G N 1.009 109.762 108.800 -0.078 0.000 3.111 362 G HA2 0.317 4.277 3.960 0.000 0.000 0.158 362 G HA3 0.317 4.277 3.960 0.000 0.000 0.158 362 G C -1.104 173.761 174.900 -0.059 0.000 1.161 362 G CA -0.507 44.560 45.100 -0.055 0.000 1.025 362 G HN 0.638 nan 8.290 nan 0.000 0.619 363 S N 0.214 115.887 115.700 -0.044 0.000 2.549 363 S HA 0.407 4.877 4.470 0.000 0.000 0.286 363 S C 1.327 175.899 174.600 -0.046 0.000 1.314 363 S CA 1.262 59.437 58.200 -0.041 0.000 1.062 363 S CB 0.760 63.941 63.200 -0.033 0.000 0.865 363 S HN 2.161 nan 8.310 nan 0.000 0.498 364 G N 2.255 111.028 108.800 -0.044 0.000 2.253 364 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 364 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 364 G C 0.022 174.896 174.900 -0.043 0.000 0.998 364 G CA 0.099 45.175 45.100 -0.040 0.000 0.621 364 G HN 0.634 nan 8.290 nan 0.000 0.524 365 I N 0.372 120.900 120.570 -0.071 0.000 2.646 365 I HA 0.745 4.915 4.170 0.000 0.000 0.299 365 I C -0.243 175.778 176.117 -0.160 0.000 1.036 365 I CA -0.909 60.326 61.300 -0.108 0.000 1.074 365 I CB 2.127 40.042 38.000 -0.141 0.000 1.258 365 I HN 0.131 nan 8.210 nan 0.000 0.430 366 D N 1.452 121.738 120.400 -0.189 0.000 2.626 366 D HA 0.449 5.089 4.640 0.000 0.000 0.278 366 D C -1.712 174.422 176.300 -0.278 0.000 1.211 366 D CA -0.347 53.526 54.000 -0.213 0.000 0.903 366 D CB 1.610 42.377 40.800 -0.055 0.000 1.408 366 D HN 0.208 nan 8.370 nan 0.000 0.454 367 Y N 0.857 121.164 120.300 0.012 0.000 2.342 367 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 367 Y C 0.679 176.583 175.900 0.007 0.000 1.067 367 Y CA -0.785 57.318 58.100 0.005 0.000 1.128 367 Y CB 1.109 39.571 38.460 0.003 0.000 1.200 367 Y HN 0.316 nan 8.280 nan 0.000 0.464 368 N N 1.292 120.104 118.700 0.186 0.000 2.424 368 N HA 0.023 4.763 4.740 0.000 0.000 0.257 368 N C 0.850 176.410 175.510 0.083 0.000 1.250 368 N CA -0.001 53.105 53.050 0.094 0.000 0.946 368 N CB 0.790 39.308 38.487 0.051 0.000 1.175 368 N HN 0.559 nan 8.380 nan 0.000 0.477 369 E N 0.629 120.860 120.200 0.051 0.000 2.265 369 E HA -0.143 4.207 4.350 0.000 0.000 0.196 369 E C 0.114 176.726 176.600 0.019 0.000 0.996 369 E CA 1.056 57.477 56.400 0.034 0.000 0.832 369 E CB -0.401 29.314 29.700 0.026 0.000 0.756 369 E HN 0.621 nan 8.360 nan 0.000 0.491 370 N N -0.187 118.525 118.700 0.020 0.000 2.313 370 N HA 0.129 4.869 4.740 0.000 0.000 0.207 370 N C 0.748 176.262 175.510 0.006 0.000 1.141 370 N CA 0.265 53.319 53.050 0.007 0.000 0.830 370 N CB 0.773 39.262 38.487 0.003 0.000 1.008 370 N HN 0.146 nan 8.380 nan 0.000 0.481 371 G N 0.463 109.271 108.800 0.013 0.000 2.155 371 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 371 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 371 G C 0.176 175.127 174.900 0.085 0.000 0.983 371 G CA 0.306 45.396 45.100 -0.016 0.000 0.676 371 G HN 0.516 nan 8.290 nan 0.000 0.528 372 A N 0.234 123.118 122.820 0.107 0.000 2.331 372 A HA 0.791 5.111 4.320 0.000 0.000 0.283 372 A C 0.686 178.361 177.584 0.152 0.000 1.142 372 A CA -0.265 51.837 52.037 0.107 0.000 0.812 372 A CB 0.392 19.412 19.000 0.034 0.000 1.074 372 A HN 0.492 nan 8.150 nan 0.000 0.497 373 M N 2.778 122.450 119.600 0.119 0.000 2.228 373 M HA 0.388 4.868 4.480 0.000 0.000 0.351 373 M C -0.153 176.126 176.300 -0.035 0.000 1.233 373 M CA 0.589 55.893 55.300 0.007 0.000 1.129 373 M CB 0.009 32.592 32.600 -0.029 0.000 1.604 373 M HN 0.675 nan 8.290 nan 0.000 0.457 374 I N -0.898 119.637 120.570 -0.057 0.000 2.994 374 I HA 0.589 4.759 4.170 0.000 0.000 0.306 374 I C -0.266 175.857 176.117 0.010 0.000 1.195 374 I CA -1.034 60.245 61.300 -0.036 0.000 1.001 374 I CB 2.331 40.308 38.000 -0.039 0.000 1.244 374 I HN 0.608 nan 8.210 nan 0.000 0.437 375 T N 0.357 114.965 114.554 0.091 0.000 2.851 375 T HA 0.234 4.584 4.350 0.000 0.000 0.298 375 T C -0.173 174.620 174.700 0.155 0.000 0.977 375 T CA -0.626 61.538 62.100 0.107 0.000 1.126 375 T CB 0.937 69.891 68.868 0.143 0.000 0.916 375 T HN 0.733 nan 8.240 nan 0.000 0.529 376 K N 3.914 124.344 120.400 0.049 0.000 2.310 376 K HA 0.304 4.624 4.320 0.000 0.000 0.290 376 K C -0.474 176.109 176.600 -0.030 0.000 1.077 376 K CA -0.525 55.777 56.287 0.025 0.000 0.922 376 K CB 0.061 32.555 32.500 -0.011 0.000 1.057 376 K HN 0.619 nan 8.250 nan 0.000 0.479 377 L N 3.422 124.592 121.223 -0.087 0.000 2.334 377 L HA 0.448 4.788 4.340 0.000 0.000 0.277 377 L C 0.906 177.686 176.870 -0.150 0.000 1.075 377 L CA -0.606 54.122 54.840 -0.188 0.000 0.804 377 L CB 1.534 43.338 42.059 -0.426 0.000 1.174 377 L HN 0.800 nan 8.230 nan 0.000 0.438 378 G N 0.746 109.461 108.800 -0.142 0.000 3.119 378 G HA2 0.631 4.591 3.960 0.000 0.000 0.206 378 G HA3 0.631 4.591 3.960 0.000 0.000 0.206 378 G C -0.743 174.072 174.900 -0.142 0.000 1.313 378 G CA -0.502 44.525 45.100 -0.122 0.000 1.010 378 G HN 0.739 nan 8.290 nan 0.000 0.578 379 A N -1.358 121.380 122.820 -0.137 0.000 2.566 379 A HA 0.480 4.800 4.320 0.000 0.000 0.245 379 A C 1.532 179.021 177.584 -0.158 0.000 1.056 379 A CA 1.593 53.535 52.037 -0.158 0.000 0.757 379 A CB -0.673 18.221 19.000 -0.177 0.000 0.979 379 A HN 2.566 nan 8.150 nan 0.000 0.508 380 G N 1.137 109.840 108.800 -0.161 0.000 2.234 380 G HA2 -0.187 3.773 3.960 0.000 0.000 0.235 380 G HA3 -0.187 3.773 3.960 0.000 0.000 0.235 380 G C 0.086 174.899 174.900 -0.145 0.000 0.997 380 G CA 0.329 45.340 45.100 -0.149 0.000 0.623 380 G HN 0.872 nan 8.290 nan 0.000 0.514 381 L N 0.449 121.573 121.223 -0.165 0.000 2.271 381 L HA 0.887 5.227 4.340 0.000 0.000 0.265 381 L C 0.552 177.274 176.870 -0.247 0.000 1.013 381 L CA -0.374 54.351 54.840 -0.191 0.000 0.820 381 L CB 2.209 44.146 42.059 -0.203 0.000 1.352 381 L HN 0.735 nan 8.230 nan 0.000 0.443 382 S N -0.803 114.716 115.700 -0.301 0.000 2.627 382 S HA 0.572 5.042 4.470 0.000 0.000 0.268 382 S C -1.481 172.912 174.600 -0.346 0.000 1.130 382 S CA -0.913 57.063 58.200 -0.373 0.000 0.819 382 S CB 0.824 63.915 63.200 -0.183 0.000 1.100 382 S HN 0.215 nan 8.310 nan 0.000 0.465 383 F N 2.581 122.515 119.950 -0.026 0.000 2.399 383 F HA 0.531 5.058 4.527 -0.000 0.000 0.334 383 F C 1.132 176.920 175.800 -0.020 0.000 1.097 383 F CA -0.639 57.348 58.000 -0.023 0.000 1.076 383 F CB 0.877 39.866 39.000 -0.019 0.000 1.162 383 F HN 0.830 nan 8.300 nan 0.000 0.495 384 D N 1.015 121.522 120.400 0.179 0.000 2.399 384 D HA 0.019 4.659 4.640 0.000 0.000 0.288 384 D C 0.863 177.210 176.300 0.078 0.000 1.197 384 D CA -0.073 53.981 54.000 0.090 0.000 1.081 384 D CB -0.144 40.689 40.800 0.055 0.000 1.139 384 D HN 0.410 nan 8.370 nan 0.000 0.554 385 N N -0.338 118.387 118.700 0.042 0.000 2.251 385 N HA -0.151 4.589 4.740 0.000 0.000 0.181 385 N C 1.549 177.064 175.510 0.009 0.000 1.019 385 N CA 1.416 54.481 53.050 0.024 0.000 0.862 385 N CB -0.849 37.647 38.487 0.015 0.000 0.992 385 N HN 0.436 nan 8.380 nan 0.000 0.429 386 S N -0.900 114.805 115.700 0.008 0.000 2.603 386 S HA 0.260 4.730 4.470 0.000 0.000 0.229 386 S C 1.367 175.953 174.600 -0.023 0.000 0.972 386 S CA 0.353 58.549 58.200 -0.007 0.000 0.935 386 S CB -0.796 62.402 63.200 -0.003 0.000 0.769 386 S HN 0.667 nan 8.310 nan 0.000 0.536 387 G N 0.244 109.032 108.800 -0.020 0.000 2.137 387 G HA2 -0.056 3.904 3.960 0.000 0.000 0.237 387 G HA3 -0.056 3.904 3.960 0.000 0.000 0.237 387 G C 0.174 175.061 174.900 -0.022 0.000 1.002 387 G CA -0.060 44.988 45.100 -0.088 0.000 0.702 387 G HN 1.238 nan 8.290 nan 0.000 0.515 388 A N -0.542 122.318 122.820 0.067 0.000 2.279 388 A HA 0.824 5.144 4.320 0.000 0.000 0.303 388 A C 0.461 178.168 177.584 0.205 0.000 1.108 388 A CA -0.550 51.547 52.037 0.100 0.000 0.830 388 A CB 0.661 19.692 19.000 0.052 0.000 1.106 388 A HN 0.750 nan 8.150 nan 0.000 0.493 389 I N 1.706 122.380 120.570 0.174 0.000 2.342 389 I HA 0.362 4.532 4.170 0.000 0.000 0.291 389 I C 0.526 176.659 176.117 0.027 0.000 1.010 389 I CA 0.083 61.455 61.300 0.120 0.000 1.308 389 I CB 1.194 39.238 38.000 0.072 0.000 1.400 389 I HN 0.786 nan 8.210 nan 0.000 0.488 390 T N 3.508 118.052 114.554 -0.015 0.000 2.901 390 T HA 0.625 4.975 4.350 0.000 0.000 0.293 390 T C -0.305 174.355 174.700 -0.067 0.000 1.084 390 T CA -0.859 61.223 62.100 -0.031 0.000 1.008 390 T CB 1.707 70.567 68.868 -0.014 0.000 1.170 390 T HN 0.255 nan 8.240 nan 0.000 0.509 391 I N 1.543 122.076 120.570 -0.062 0.000 2.529 391 I HA 0.567 4.737 4.170 0.000 0.000 0.284 391 I C 1.024 177.095 176.117 -0.076 0.000 1.082 391 I CA 0.549 61.803 61.300 -0.077 0.000 1.406 391 I CB 0.610 38.569 38.000 -0.069 0.000 1.405 391 I HN 1.224 nan 8.210 nan 0.000 0.548 392 G N 4.491 113.236 108.800 -0.093 0.000 2.348 392 G HA2 -0.065 3.895 3.960 0.000 0.000 0.606 392 G HA3 -0.065 3.895 3.960 0.000 0.000 0.606 392 G C -1.677 173.161 174.900 -0.103 0.000 1.466 392 G CA -0.954 44.093 45.100 -0.088 0.000 0.950 392 G HN 0.636 nan 8.290 nan 0.000 0.657 393 N N -0.046 118.593 118.700 -0.101 0.000 2.321 393 N HA 0.468 5.208 4.740 0.000 0.000 0.299 393 N C 0.093 175.556 175.510 -0.078 0.000 1.048 393 N CA -1.041 51.946 53.050 -0.105 0.000 0.836 393 N CB 1.380 39.794 38.487 -0.122 0.000 1.269 393 N HN 0.601 nan 8.380 nan 0.000 0.486 394 K N 2.320 122.677 120.400 -0.072 0.000 2.110 394 K HA 0.177 4.497 4.320 0.000 0.000 0.260 394 K C -0.192 176.387 176.600 -0.035 0.000 1.126 394 K CA -0.083 56.179 56.287 -0.043 0.000 1.005 394 K CB -0.178 32.302 32.500 -0.034 0.000 1.336 394 K HN 0.664 nan 8.250 nan 0.000 0.369 395 N N 0.536 119.218 118.700 -0.030 0.000 3.773 395 N HA -0.296 4.444 4.740 0.000 0.000 0.227 395 N C -0.459 175.029 175.510 -0.036 0.000 0.182 395 N CA 2.215 55.255 53.050 -0.017 0.000 3.385 395 N CB -1.214 37.274 38.487 0.001 0.000 1.230 395 N HN 0.859 nan 8.380 nan 0.000 0.280 396 D N 1.276 121.653 120.400 -0.038 0.000 2.458 396 D HA 0.296 4.936 4.640 0.000 0.000 0.243 396 D C -1.021 175.215 176.300 -0.106 0.000 1.146 396 D CA 0.577 54.545 54.000 -0.054 0.000 0.877 396 D CB 0.410 41.184 40.800 -0.044 0.000 1.176 396 D HN 0.338 nan 8.370 nan 0.000 0.461 397 D N 2.502 122.816 120.400 -0.142 0.000 2.386 397 D HA 0.176 4.816 4.640 0.000 0.000 0.247 397 D C -0.509 175.636 176.300 -0.259 0.000 1.336 397 D CA -0.583 53.297 54.000 -0.201 0.000 0.976 397 D CB 0.735 41.398 40.800 -0.228 0.000 1.257 397 D HN 0.280 nan 8.370 nan 0.000 0.570 398 K N 2.779 122.974 120.400 -0.342 0.000 2.437 398 K HA 0.262 4.582 4.320 0.000 0.000 0.198 398 K C 0.889 177.279 176.600 -0.350 0.000 1.024 398 K CA 0.072 55.973 56.287 -0.643 0.000 1.148 398 K CB 0.609 32.617 32.500 -0.819 0.000 0.860 398 K HN 0.456 nan 8.250 nan 0.000 0.515 399 L N 0.672 121.802 121.223 -0.155 0.000 2.818 399 L HA 0.141 4.481 4.340 0.000 0.000 0.243 399 L C -0.284 176.678 176.870 0.154 0.000 1.185 399 L CA 0.224 55.048 54.840 -0.027 0.000 0.988 399 L CB 0.633 42.610 42.059 -0.137 0.000 1.292 399 L HN -0.027 nan 8.230 nan 0.000 0.519 400 T N 0.898 115.507 114.554 0.091 0.000 3.071 400 T HA 0.416 4.766 4.350 0.000 0.000 0.311 400 T C -1.179 173.299 174.700 -0.370 0.000 1.042 400 T CA -0.321 61.708 62.100 -0.120 0.000 1.028 400 T CB 2.632 71.261 68.868 -0.398 0.000 1.068 400 T HN -0.154 nan 8.240 nan 0.000 0.451 401 L N 5.763 126.603 121.223 -0.638 0.000 2.333 401 L HA 0.956 5.296 4.340 0.000 0.000 0.280 401 L C -1.603 174.902 176.870 -0.608 0.000 1.004 401 L CA -0.157 54.115 54.840 -0.946 0.000 0.820 401 L CB 0.811 41.926 42.059 -1.573 0.000 1.247 401 L HN 0.807 nan 8.230 nan 0.000 0.416 402 W N 2.490 123.333 121.300 -0.762 0.000 2.923 402 W HA 0.518 5.178 4.660 -0.000 0.000 0.373 402 W C -0.143 176.278 176.519 -0.163 0.000 1.205 402 W CA -0.466 56.649 57.345 -0.384 0.000 1.180 402 W CB 0.166 29.549 29.460 -0.129 0.000 1.477 402 W HN 0.516 nan 8.180 nan 0.000 0.581 403 T N -1.455 113.268 114.554 0.282 0.000 3.086 403 T HA 0.381 4.731 4.350 0.000 0.000 0.250 403 T C 0.618 175.148 174.700 -0.284 0.000 1.074 403 T CA 0.940 63.158 62.100 0.196 0.000 0.988 403 T CB -1.020 67.989 68.868 0.234 0.000 0.988 403 T HN 1.757 nan 8.240 nan 0.000 0.530 404 T N -1.224 112.693 114.554 -1.062 0.000 0.541 404 T HA -0.070 4.280 4.350 0.000 0.000 0.774 404 T C -2.217 171.815 174.700 -1.113 0.000 0.992 404 T CA -0.208 60.955 62.100 -1.562 0.000 4.077 404 T CB -1.579 66.870 68.868 -0.699 0.000 2.303 404 T HN 0.126 nan 8.240 nan 0.000 0.398 405 P HA 0.014 nan 4.420 nan 0.000 0.219 405 P C 0.339 177.442 177.300 -0.329 0.000 1.146 405 P CA 1.989 64.762 63.100 -0.545 0.000 0.808 405 P CB -0.165 31.304 31.700 -0.384 0.000 0.779 406 D N -0.836 119.368 120.400 -0.327 0.000 2.613 406 D HA 0.196 4.836 4.640 0.000 0.000 0.312 406 D C -2.434 173.734 176.300 -0.220 0.000 1.202 406 D CA -1.962 51.906 54.000 -0.221 0.000 0.825 406 D CB 0.254 40.950 40.800 -0.173 0.000 1.113 406 D HN 0.174 nan 8.370 nan 0.000 0.502 407 P HA 0.052 nan 4.420 nan 0.000 0.268 407 P C 0.207 177.436 177.300 -0.118 0.000 1.205 407 P CA -0.026 62.974 63.100 -0.167 0.000 0.771 407 P CB 1.270 32.916 31.700 -0.090 0.000 0.858 408 S N 3.153 118.778 115.700 -0.125 0.000 2.661 408 S HA 0.308 4.778 4.470 0.000 0.000 0.265 408 S C -2.186 172.405 174.600 -0.015 0.000 1.225 408 S CA -1.005 57.151 58.200 -0.074 0.000 0.986 408 S CB -0.704 62.448 63.200 -0.081 0.000 1.008 408 S HN 0.437 nan 8.310 nan 0.000 0.565 409 P HA 0.079 nan 4.420 nan 0.000 0.261 409 P C -0.080 177.253 177.300 0.054 0.000 1.183 409 P CA 0.460 63.577 63.100 0.029 0.000 0.761 409 P CB 0.109 31.824 31.700 0.025 0.000 0.785 410 N N 1.283 120.025 118.700 0.071 0.000 2.110 410 N HA 0.083 4.823 4.740 0.000 0.000 0.230 410 N C -1.040 174.510 175.510 0.067 0.000 1.353 410 N CA -0.099 53.010 53.050 0.099 0.000 0.807 410 N CB -0.332 38.243 38.487 0.147 0.000 1.244 410 N HN 0.300 nan 8.380 nan 0.000 0.504 411 C N 0.550 119.870 119.300 0.033 0.000 3.090 411 C HA 0.735 5.195 4.460 0.000 0.000 0.305 411 C C -1.217 173.735 174.990 -0.063 0.000 1.292 411 C CA -0.742 58.250 59.018 -0.043 0.000 1.482 411 C CB 1.671 29.391 27.740 -0.033 0.000 1.897 411 C HN 0.467 nan 8.230 nan 0.000 0.469 412 R N 4.242 124.664 120.500 -0.130 0.000 2.480 412 R HA 0.611 4.951 4.340 0.000 0.000 0.306 412 R C -0.270 175.955 176.300 -0.126 0.000 0.958 412 R CA -0.502 55.535 56.100 -0.106 0.000 0.861 412 R CB 0.950 31.183 30.300 -0.112 0.000 1.171 412 R HN 0.882 nan 8.270 nan 0.000 0.445 413 I N 1.891 122.430 120.570 -0.052 0.000 3.194 413 I HA 0.042 4.212 4.170 0.000 0.000 0.271 413 I C 1.263 177.415 176.117 0.059 0.000 1.150 413 I CA 0.238 61.523 61.300 -0.025 0.000 1.440 413 I CB 0.181 38.162 38.000 -0.033 0.000 1.276 413 I HN 0.734 nan 8.210 nan 0.000 0.457 414 H N 0.046 119.094 119.070 -0.037 0.000 2.916 414 H HA 0.236 4.792 4.556 0.000 0.000 0.229 414 H C 0.461 175.780 175.328 -0.015 0.000 0.917 414 H CA 0.447 56.484 56.048 -0.019 0.000 1.048 414 H CB 0.752 30.506 29.762 -0.013 0.000 1.417 414 H HN 0.181 nan 8.280 nan 0.000 0.445 415 S N -0.094 115.576 115.700 -0.050 0.000 2.595 415 S HA 0.369 4.839 4.470 0.000 0.000 0.281 415 S C -1.133 173.442 174.600 -0.042 0.000 1.117 415 S CA -1.052 57.090 58.200 -0.096 0.000 0.873 415 S CB 2.211 65.397 63.200 -0.023 0.000 1.108 415 S HN 0.178 nan 8.310 nan 0.000 0.477 416 D N 2.223 122.596 120.400 -0.045 0.000 2.472 416 D HA 0.112 4.752 4.640 0.000 0.000 0.237 416 D C 0.342 176.637 176.300 -0.009 0.000 1.141 416 D CA 0.764 54.746 54.000 -0.030 0.000 0.875 416 D CB -0.147 40.638 40.800 -0.025 0.000 1.192 416 D HN 0.641 nan 8.370 nan 0.000 0.450 417 N N 1.532 120.228 118.700 -0.006 0.000 2.696 417 N HA -0.214 4.526 4.740 0.000 0.000 0.249 417 N C 0.120 175.641 175.510 0.018 0.000 1.090 417 N CA 0.912 53.968 53.050 0.011 0.000 0.716 417 N CB -0.730 37.769 38.487 0.020 0.000 1.020 417 N HN 0.574 nan 8.380 nan 0.000 0.548 418 D N -1.415 118.995 120.400 0.017 0.000 2.340 418 D HA 0.113 4.753 4.640 0.000 0.000 0.220 418 D C 0.833 177.156 176.300 0.038 0.000 1.039 418 D CA -0.085 53.934 54.000 0.032 0.000 0.866 418 D CB -0.077 40.751 40.800 0.047 0.000 0.913 418 D HN 0.411 nan 8.370 nan 0.000 0.523 419 C N -0.123 119.198 119.300 0.037 0.000 2.994 419 C HA 0.614 5.074 4.460 0.000 0.000 0.305 419 C C -1.476 173.555 174.990 0.069 0.000 1.251 419 C CA -0.984 58.069 59.018 0.058 0.000 1.478 419 C CB 1.206 28.985 27.740 0.066 0.000 1.922 419 C HN 0.076 nan 8.230 nan 0.000 0.472 420 K N 3.215 123.659 120.400 0.074 0.000 2.334 420 K HA 0.469 4.789 4.320 0.000 0.000 0.265 420 K C -1.329 175.346 176.600 0.126 0.000 1.039 420 K CA -0.170 56.157 56.287 0.067 0.000 0.920 420 K CB 1.092 33.597 32.500 0.009 0.000 1.160 420 K HN 0.564 nan 8.250 nan 0.000 0.451 421 F N 2.159 122.097 119.950 -0.020 0.000 2.420 421 F HA 0.311 4.839 4.527 0.000 0.000 0.342 421 F C -0.381 175.415 175.800 -0.006 0.000 1.113 421 F CA -0.246 57.743 58.000 -0.018 0.000 1.059 421 F CB 1.375 40.358 39.000 -0.029 0.000 1.128 421 F HN 0.258 nan 8.300 nan 0.000 0.475 422 T N 7.686 121.874 114.554 -0.610 0.000 2.792 422 T HA 0.642 4.992 4.350 0.000 0.000 0.280 422 T C -1.599 172.719 174.700 -0.637 0.000 0.990 422 T CA -0.486 61.338 62.100 -0.460 0.000 0.960 422 T CB 1.244 69.967 68.868 -0.243 0.000 0.939 422 T HN 0.550 nan 8.240 nan 0.000 0.439 423 L N 4.250 125.289 121.223 -0.307 0.000 2.543 423 L HA 0.700 5.040 4.340 0.000 0.000 0.265 423 L C -1.718 175.307 176.870 0.258 0.000 0.945 423 L CA -0.549 54.256 54.840 -0.058 0.000 0.869 423 L CB 1.857 43.897 42.059 -0.032 0.000 1.294 423 L HN 0.472 nan 8.230 nan 0.000 0.405 424 V N 6.127 126.189 119.914 0.247 0.000 2.444 424 V HA 0.515 4.635 4.120 0.000 0.000 0.294 424 V C -0.341 175.884 176.094 0.218 0.000 1.022 424 V CA -0.500 61.978 62.300 0.298 0.000 0.850 424 V CB 1.641 33.648 31.823 0.307 0.000 0.992 424 V HN 0.610 nan 8.190 nan 0.000 0.426 425 L N 4.151 125.495 121.223 0.201 0.000 2.287 425 L HA 0.614 4.954 4.340 0.000 0.000 0.287 425 L C 0.051 177.028 176.870 0.178 0.000 1.022 425 L CA -0.104 54.860 54.840 0.206 0.000 0.814 425 L CB 1.812 44.060 42.059 0.315 0.000 1.217 425 L HN 0.555 nan 8.230 nan 0.000 0.420 426 T N 2.820 117.444 114.554 0.116 0.000 2.786 426 T HA 0.212 4.562 4.350 0.000 0.000 0.283 426 T C -0.222 174.474 174.700 -0.006 0.000 0.992 426 T CA -0.569 61.574 62.100 0.071 0.000 0.954 426 T CB 1.451 70.306 68.868 -0.022 0.000 0.934 426 T HN 0.389 nan 8.240 nan 0.000 0.440 427 K N 2.184 122.548 120.400 -0.060 0.000 2.339 427 K HA 0.313 4.633 4.320 0.000 0.000 0.286 427 K C -0.667 175.800 176.600 -0.222 0.000 1.050 427 K CA -0.386 55.720 56.287 -0.301 0.000 0.956 427 K CB 0.190 32.308 32.500 -0.636 0.000 0.990 427 K HN 0.613 nan 8.250 nan 0.000 0.475 428 C N 4.950 124.124 119.300 -0.210 0.000 3.163 428 C HA 0.442 4.902 4.460 0.000 0.000 0.228 428 C C 0.781 175.677 174.990 -0.157 0.000 1.593 428 C CA -0.183 58.739 59.018 -0.160 0.000 1.489 428 C CB -0.927 26.734 27.740 -0.132 0.000 2.294 428 C HN 1.215 nan 8.230 nan 0.000 0.508 429 G N 2.586 111.280 108.800 -0.177 0.000 2.523 429 G HA2 -0.328 3.632 3.960 0.000 0.000 0.271 429 G HA3 -0.328 3.632 3.960 0.000 0.000 0.271 429 G C 1.270 176.077 174.900 -0.155 0.000 1.146 429 G CA 0.611 45.620 45.100 -0.152 0.000 0.961 429 G HN 1.028 nan 8.290 nan 0.000 0.549 430 S N 0.342 115.973 115.700 -0.115 0.000 2.537 430 S HA 0.198 4.668 4.470 0.000 0.000 0.240 430 S C 0.940 175.477 174.600 -0.106 0.000 0.981 430 S CA 2.062 60.205 58.200 -0.095 0.000 0.948 430 S CB 0.045 63.207 63.200 -0.062 0.000 0.759 430 S HN 0.779 nan 8.310 nan 0.000 0.531 431 Q N -0.252 119.461 119.800 -0.145 0.000 2.458 431 Q HA 0.678 5.018 4.340 0.000 0.000 0.282 431 Q C -1.697 174.123 176.000 -0.300 0.000 1.106 431 Q CA -0.895 54.793 55.803 -0.192 0.000 0.814 431 Q CB 2.632 31.290 28.738 -0.134 0.000 1.425 431 Q HN 0.116 nan 8.270 nan 0.000 0.437 432 V N 2.166 121.786 119.914 -0.490 0.000 2.448 432 V HA 0.332 4.452 4.120 0.000 0.000 0.295 432 V C -0.968 174.865 176.094 -0.435 0.000 1.025 432 V CA -0.708 61.282 62.300 -0.518 0.000 0.859 432 V CB 1.572 32.913 31.823 -0.805 0.000 0.988 432 V HN 0.534 nan 8.190 nan 0.000 0.431 433 L N 5.405 126.477 121.223 -0.253 0.000 2.275 433 L HA 0.891 5.231 4.340 0.000 0.000 0.288 433 L C 0.132 176.875 176.870 -0.211 0.000 1.046 433 L CA 0.295 55.009 54.840 -0.210 0.000 0.805 433 L CB 0.977 42.957 42.059 -0.131 0.000 1.193 433 L HN 0.786 nan 8.230 nan 0.000 0.426 434 A N 2.990 125.596 122.820 -0.356 0.000 2.479 434 A HA 0.839 5.159 4.320 0.000 0.000 0.296 434 A C -0.760 176.697 177.584 -0.212 0.000 1.121 434 A CA -0.380 51.452 52.037 -0.342 0.000 0.743 434 A CB 1.841 20.439 19.000 -0.670 0.000 1.323 434 A HN 0.654 nan 8.150 nan 0.000 0.415 435 T N -0.334 114.234 114.554 0.023 0.000 2.952 435 T HA 0.589 4.939 4.350 0.000 0.000 0.305 435 T C -1.759 173.073 174.700 0.219 0.000 1.064 435 T CA -0.279 61.909 62.100 0.148 0.000 1.008 435 T CB 1.153 70.074 68.868 0.088 0.000 1.078 435 T HN 1.868 nan 8.240 nan 0.000 0.459 436 V N 3.195 123.294 119.914 0.309 0.000 2.925 436 V HA 0.999 5.119 4.120 0.000 0.000 0.311 436 V C -1.340 174.834 176.094 0.133 0.000 1.104 436 V CA -0.136 62.260 62.300 0.159 0.000 0.954 436 V CB 1.746 33.717 31.823 0.246 0.000 1.022 436 V HN 1.419 nan 8.190 nan 0.000 0.427 437 A N 4.341 127.132 122.820 -0.048 0.000 2.547 437 A HA 1.012 5.332 4.320 0.000 0.000 0.297 437 A C -0.755 176.770 177.584 -0.099 0.000 1.056 437 A CA -0.047 51.966 52.037 -0.040 0.000 0.688 437 A CB 1.713 20.676 19.000 -0.061 0.000 1.282 437 A HN 2.229 nan 8.150 nan 0.000 0.400 438 A N 0.659 123.397 122.820 -0.137 0.000 2.413 438 A HA 0.916 5.236 4.320 0.000 0.000 0.307 438 A C -1.449 176.026 177.584 -0.181 0.000 1.087 438 A CA -0.559 51.440 52.037 -0.064 0.000 0.750 438 A CB 1.592 20.593 19.000 0.003 0.000 1.296 438 A HN 2.036 nan 8.150 nan 0.000 0.423 439 L N 1.109 122.306 121.223 -0.043 0.000 2.596 439 L HA 0.674 5.014 4.340 0.000 0.000 0.265 439 L C 0.004 176.894 176.870 0.033 0.000 0.962 439 L CA 0.072 54.873 54.840 -0.065 0.000 0.891 439 L CB 1.235 43.249 42.059 -0.076 0.000 1.248 439 L HN 1.152 nan 8.230 nan 0.000 0.410 440 A N 3.446 126.313 122.820 0.079 0.000 2.407 440 A HA 0.556 4.876 4.320 0.000 0.000 0.248 440 A C 0.610 178.222 177.584 0.047 0.000 1.082 440 A CA 0.340 52.431 52.037 0.091 0.000 0.785 440 A CB 0.571 19.648 19.000 0.128 0.000 1.020 440 A HN 1.604 nan 8.150 nan 0.000 0.489 441 V N -0.761 119.177 119.914 0.041 0.000 3.070 441 V HA 0.412 4.532 4.120 0.000 0.000 0.355 441 V C 0.321 176.432 176.094 0.029 0.000 1.400 441 V CA 0.565 62.881 62.300 0.027 0.000 1.170 441 V CB -0.270 31.564 31.823 0.018 0.000 1.169 441 V HN 0.613 nan 8.190 nan 0.000 0.554 442 S N 0.218 115.940 115.700 0.037 0.000 2.817 442 S HA 0.743 5.213 4.470 0.000 0.000 0.262 442 S C 0.650 175.273 174.600 0.039 0.000 1.051 442 S CA 0.424 58.646 58.200 0.037 0.000 1.185 442 S CB 1.207 64.433 63.200 0.044 0.000 1.152 442 S HN 1.376 nan 8.310 nan 0.000 0.653 443 G N 1.752 110.576 108.800 0.040 0.000 2.341 443 G HA2 0.316 4.276 3.960 0.000 0.000 0.293 443 G HA3 0.316 4.276 3.960 0.000 0.000 0.293 443 G C -2.194 172.734 174.900 0.046 0.000 1.298 443 G CA -0.566 44.557 45.100 0.038 0.000 0.868 443 G HN 0.238 nan 8.290 nan 0.000 0.540 444 D N -0.703 119.723 120.400 0.043 0.000 2.383 444 D HA 0.474 5.114 4.640 0.000 0.000 0.248 444 D C 1.887 178.223 176.300 0.060 0.000 1.170 444 D CA -0.727 53.309 54.000 0.059 0.000 0.977 444 D CB 0.811 41.644 40.800 0.056 0.000 1.120 444 D HN 0.341 nan 8.370 nan 0.000 0.481 445 L N -0.147 121.131 121.223 0.092 0.000 1.990 445 L HA -0.243 4.097 4.340 0.000 0.000 0.213 445 L C 2.541 179.462 176.870 0.085 0.000 1.072 445 L CA 1.867 56.779 54.840 0.120 0.000 0.755 445 L CB -0.731 41.456 42.059 0.214 0.000 0.889 445 L HN 0.567 nan 8.230 nan 0.000 0.432 446 S N -0.420 115.331 115.700 0.085 0.000 2.423 446 S HA -0.231 4.239 4.470 0.000 0.000 0.238 446 S C 2.051 176.632 174.600 -0.032 0.000 1.028 446 S CA 1.765 59.991 58.200 0.042 0.000 1.000 446 S CB -0.273 62.953 63.200 0.044 0.000 0.797 446 S HN 0.646 nan 8.310 nan 0.000 0.487 447 S N -0.295 115.377 115.700 -0.047 0.000 2.562 447 S HA 0.197 4.667 4.470 0.000 0.000 0.221 447 S C 1.294 175.709 174.600 -0.308 0.000 0.975 447 S CA 0.266 58.399 58.200 -0.111 0.000 0.918 447 S CB -0.228 62.951 63.200 -0.035 0.000 0.772 447 S HN 0.626 nan 8.310 nan 0.000 0.531 448 M N 1.256 120.698 119.600 -0.264 0.000 2.306 448 M HA 0.220 4.700 4.480 0.000 0.000 0.292 448 M C 1.517 177.649 176.300 -0.281 0.000 1.018 448 M CA 0.446 55.530 55.300 -0.360 0.000 1.007 448 M CB 0.829 33.372 32.600 -0.095 0.000 1.510 448 M HN 0.525 nan 8.290 nan 0.000 0.537 449 T N -2.784 111.652 114.554 -0.196 0.000 3.182 449 T HA 0.660 5.010 4.350 0.000 0.000 0.244 449 T C 1.254 175.902 174.700 -0.086 0.000 0.981 449 T CA 0.659 62.702 62.100 -0.096 0.000 1.182 449 T CB 0.112 68.972 68.868 -0.012 0.000 1.043 449 T HN 0.434 nan 8.240 nan 0.000 0.424 450 G N 1.512 110.267 108.800 -0.074 0.000 2.499 450 G HA2 -0.263 3.697 3.960 0.000 0.000 0.232 450 G HA3 -0.263 3.697 3.960 0.000 0.000 0.232 450 G C 0.908 175.783 174.900 -0.042 0.000 1.251 450 G CA 1.051 46.123 45.100 -0.047 0.000 0.917 450 G HN 1.260 nan 8.290 nan 0.000 0.580 451 T N -1.126 113.404 114.554 -0.040 0.000 3.139 451 T HA 0.277 4.627 4.350 0.000 0.000 0.267 451 T C 1.065 175.714 174.700 -0.084 0.000 1.164 451 T CA 1.256 63.325 62.100 -0.051 0.000 1.075 451 T CB -0.307 68.535 68.868 -0.044 0.000 0.904 451 T HN 1.217 nan 8.240 nan 0.000 0.540 452 V N 1.345 121.202 119.914 -0.096 0.000 2.546 452 V HA 0.622 4.742 4.120 0.000 0.000 0.284 452 V C 0.791 176.734 176.094 -0.251 0.000 1.050 452 V CA -0.455 61.751 62.300 -0.156 0.000 0.981 452 V CB 0.999 32.748 31.823 -0.123 0.000 0.990 452 V HN 0.483 nan 8.190 nan 0.000 0.474 453 A N 3.797 126.348 122.820 -0.448 0.000 2.911 453 A HA 0.672 4.992 4.320 0.000 0.000 0.304 453 A C 0.357 177.026 177.584 -1.525 0.000 1.144 453 A CA 0.151 51.627 52.037 -0.934 0.000 0.988 453 A CB -0.055 18.465 19.000 -0.799 0.000 1.141 453 A HN 0.985 nan 8.150 nan 0.000 0.552 454 S N -1.569 113.582 115.700 -0.916 0.000 2.596 454 S HA 0.754 5.224 4.470 0.000 0.000 0.270 454 S C -1.180 173.328 174.600 -0.154 0.000 1.155 454 S CA -0.634 57.219 58.200 -0.578 0.000 0.827 454 S CB 1.686 64.714 63.200 -0.287 0.000 1.130 454 S HN 0.442 nan 8.310 nan 0.000 0.467 455 V N 1.311 121.274 119.914 0.081 0.000 2.735 455 V HA 0.811 4.931 4.120 0.000 0.000 0.310 455 V C -0.587 175.627 176.094 0.201 0.000 1.061 455 V CA -0.446 61.885 62.300 0.051 0.000 0.913 455 V CB 2.114 33.771 31.823 -0.276 0.000 1.005 455 V HN 1.009 nan 8.190 nan 0.000 0.428 456 S N 4.768 120.560 115.700 0.154 0.000 2.672 456 S HA 0.668 5.138 4.470 0.000 0.000 0.291 456 S C -0.799 173.916 174.600 0.193 0.000 1.145 456 S CA -0.349 57.971 58.200 0.201 0.000 1.013 456 S CB 1.155 64.458 63.200 0.171 0.000 1.017 456 S HN 0.525 nan 8.310 nan 0.000 0.487 457 I N 4.817 125.497 120.570 0.183 0.000 2.389 457 I HA 0.499 4.669 4.170 0.000 0.000 0.288 457 I C -1.106 175.023 176.117 0.020 0.000 0.999 457 I CA -0.783 60.461 61.300 -0.093 0.000 1.129 457 I CB 1.028 38.859 38.000 -0.281 0.000 1.288 457 I HN 0.573 nan 8.210 nan 0.000 0.444 458 F N 6.009 125.884 119.950 -0.126 0.000 2.532 458 F HA 0.788 5.315 4.527 -0.000 0.000 0.321 458 F C -1.262 174.417 175.800 -0.201 0.000 1.089 458 F CA -1.242 56.688 58.000 -0.117 0.000 0.926 458 F CB 1.024 39.952 39.000 -0.119 0.000 1.168 458 F HN 0.076 nan 8.300 nan 0.000 0.459 459 L N 3.738 124.932 121.223 -0.048 0.000 2.349 459 L HA 0.652 4.992 4.340 0.000 0.000 0.278 459 L C -0.668 175.903 176.870 -0.500 0.000 0.996 459 L CA -0.835 53.781 54.840 -0.373 0.000 0.825 459 L CB 1.828 43.656 42.059 -0.384 0.000 1.243 459 L HN 0.616 nan 8.230 nan 0.000 0.412 460 R N 2.511 122.690 120.500 -0.536 0.000 2.445 460 R HA 0.722 5.062 4.340 0.000 0.000 0.308 460 R C -1.291 174.713 176.300 -0.494 0.000 0.961 460 R CA -0.321 55.566 56.100 -0.355 0.000 0.862 460 R CB 1.374 31.611 30.300 -0.104 0.000 1.144 460 R HN 0.230 nan 8.270 nan 0.000 0.447 461 F N 1.077 121.125 119.950 0.163 0.000 2.546 461 F HA 0.320 4.847 4.527 -0.000 0.000 0.320 461 F C 0.478 176.395 175.800 0.196 0.000 1.076 461 F CA -1.228 56.905 58.000 0.222 0.000 0.928 461 F CB 1.383 40.590 39.000 0.346 0.000 1.189 461 F HN 0.523 nan 8.300 nan 0.000 0.465 462 D N 0.454 121.073 120.400 0.365 0.000 2.447 462 D HA 0.043 4.683 4.640 0.000 0.000 0.265 462 D C 1.072 177.531 176.300 0.264 0.000 1.250 462 D CA -0.415 53.720 54.000 0.225 0.000 1.046 462 D CB 0.247 41.143 40.800 0.159 0.000 1.095 462 D HN 0.498 nan 8.370 nan 0.000 0.555 463 Q N -0.331 119.563 119.800 0.156 0.000 2.508 463 Q HA -0.150 4.190 4.340 0.000 0.000 0.214 463 Q C 0.049 176.231 176.000 0.303 0.000 0.979 463 Q CA 1.258 57.158 55.803 0.162 0.000 0.911 463 Q CB -1.055 27.730 28.738 0.077 0.000 0.969 463 Q HN 0.632 nan 8.270 nan 0.000 0.504 464 N N -0.268 118.609 118.700 0.295 0.000 2.205 464 N HA 0.264 5.004 4.740 0.000 0.000 0.201 464 N C 0.307 176.022 175.510 0.342 0.000 1.128 464 N CA 0.267 53.487 53.050 0.284 0.000 0.867 464 N CB 0.895 39.511 38.487 0.214 0.000 0.996 464 N HN 0.456 nan 8.380 nan 0.000 0.503 465 G N 0.529 109.579 108.800 0.417 0.000 2.141 465 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 465 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 465 G C -0.063 175.168 174.900 0.552 0.000 0.982 465 G CA -0.171 45.147 45.100 0.364 0.000 0.662 465 G HN 0.140 nan 8.290 nan 0.000 0.527 466 V N 1.459 121.658 119.914 0.474 0.000 2.498 466 V HA 0.521 4.641 4.120 0.000 0.000 0.279 466 V C 1.089 177.456 176.094 0.455 0.000 1.048 466 V CA -0.650 61.846 62.300 0.326 0.000 0.967 466 V CB 1.516 33.377 31.823 0.063 0.000 0.988 466 V HN 0.467 nan 8.190 nan 0.000 0.473 467 L N 6.493 128.003 121.223 0.478 0.000 2.540 467 L HA 0.146 4.486 4.340 0.000 0.000 0.276 467 L C 0.156 177.066 176.870 0.066 0.000 1.212 467 L CA 1.188 56.176 54.840 0.246 0.000 0.893 467 L CB 0.216 42.382 42.059 0.179 0.000 1.138 467 L HN 0.598 nan 8.230 nan 0.000 0.491 468 M N 3.416 122.995 119.600 -0.035 0.000 2.478 468 M HA 0.202 4.682 4.480 0.000 0.000 0.327 468 M C 1.219 177.489 176.300 -0.051 0.000 1.187 468 M CA -0.222 55.066 55.300 -0.021 0.000 1.022 468 M CB 1.587 34.181 32.600 -0.010 0.000 1.629 468 M HN 0.729 nan 8.290 nan 0.000 0.461 469 E N 1.774 121.957 120.200 -0.029 0.000 2.171 469 E HA -0.223 4.127 4.350 0.000 0.000 0.197 469 E C 0.440 177.021 176.600 -0.032 0.000 0.997 469 E CA 1.325 57.705 56.400 -0.033 0.000 0.810 469 E CB 0.080 29.767 29.700 -0.021 0.000 0.738 469 E HN 0.683 nan 8.360 nan 0.000 0.467 470 N N 1.017 119.711 118.700 -0.009 0.000 3.243 470 N HA 0.030 4.770 4.740 0.000 0.000 0.310 470 N C -1.227 174.344 175.510 0.100 0.000 1.313 470 N CA 0.017 53.096 53.050 0.048 0.000 1.204 470 N CB 0.820 39.337 38.487 0.051 0.000 1.483 470 N HN -0.127 nan 8.380 nan 0.000 0.553 471 S N -0.867 114.801 115.700 -0.053 0.000 2.632 471 S HA 0.373 4.843 4.470 0.000 0.000 0.289 471 S C 0.621 174.924 174.600 -0.495 0.000 1.115 471 S CA -0.764 57.292 58.200 -0.241 0.000 0.889 471 S CB 1.784 64.807 63.200 -0.294 0.000 1.116 471 S HN 0.311 nan 8.310 nan 0.000 0.486 472 S N 0.554 115.736 115.700 -0.863 0.000 2.496 472 S HA 0.096 4.566 4.470 0.000 0.000 0.224 472 S C 0.341 174.679 174.600 -0.437 0.000 0.996 472 S CA 0.133 57.887 58.200 -0.745 0.000 0.927 472 S CB -0.205 62.446 63.200 -0.916 0.000 0.774 472 S HN 0.488 nan 8.310 nan 0.000 0.524 473 L N 2.649 123.634 121.223 -0.398 0.000 2.289 473 L HA 0.374 4.714 4.340 0.000 0.000 0.285 473 L C -0.388 176.410 176.870 -0.120 0.000 1.049 473 L CA -0.432 54.267 54.840 -0.234 0.000 0.804 473 L CB 0.660 42.567 42.059 -0.253 0.000 1.195 473 L HN -0.156 nan 8.230 nan 0.000 0.428 474 K N 4.047 124.436 120.400 -0.019 0.000 2.401 474 K HA 0.030 4.350 4.320 0.000 0.000 0.278 474 K C 0.768 177.424 176.600 0.095 0.000 1.018 474 K CA 0.063 56.369 56.287 0.032 0.000 0.981 474 K CB 0.900 33.446 32.500 0.077 0.000 0.933 474 K HN 0.570 nan 8.250 nan 0.000 0.477 475 K N 2.199 122.642 120.400 0.072 0.000 2.097 475 K HA -0.227 4.093 4.320 0.000 0.000 0.206 475 K C 1.761 178.461 176.600 0.166 0.000 1.049 475 K CA 1.456 57.816 56.287 0.121 0.000 0.933 475 K CB -0.078 32.449 32.500 0.045 0.000 0.717 475 K HN 0.621 nan 8.250 nan 0.000 0.442 476 H N -1.414 117.617 119.070 -0.064 0.000 2.292 476 H HA -0.213 4.343 4.556 0.000 0.000 0.292 476 H C 0.472 175.570 175.328 -0.384 0.000 1.100 476 H CA 1.898 57.769 56.048 -0.294 0.000 1.238 476 H CB 0.107 29.568 29.762 -0.502 0.000 1.355 476 H HN 0.244 nan 8.280 nan 0.000 0.484 477 Y N -0.965 119.447 120.300 0.187 0.000 2.756 477 Y HA 0.100 4.650 4.550 0.000 0.000 0.300 477 Y C -0.333 175.724 175.900 0.262 0.000 1.113 477 Y CA -0.425 57.738 58.100 0.106 0.000 1.291 477 Y CB -0.042 38.403 38.460 -0.024 0.000 1.175 477 Y HN 0.313 nan 8.280 nan 0.000 0.534 478 W N 2.719 124.145 121.300 0.210 0.000 2.282 478 W HA 0.435 5.095 4.660 -0.000 0.000 0.322 478 W C -1.163 175.508 176.519 0.252 0.000 1.011 478 W CA -0.227 57.262 57.345 0.241 0.000 1.392 478 W CB 0.774 30.384 29.460 0.251 0.000 1.215 478 W HN 0.125 nan 8.180 nan 0.000 0.394 479 N N 3.229 121.770 118.700 -0.265 0.000 3.308 479 N HA 0.332 5.072 4.740 0.000 0.000 0.276 479 N C -1.435 173.801 175.510 -0.456 0.000 1.533 479 N CA -0.575 52.310 53.050 -0.276 0.000 0.878 479 N CB 0.716 39.231 38.487 0.046 0.000 1.566 479 N HN 0.033 nan 8.380 nan 0.000 0.546 480 F N 1.458 121.263 119.950 -0.241 0.000 2.450 480 F HA 0.375 4.902 4.527 -0.000 0.000 0.339 480 F C 1.692 177.336 175.800 -0.261 0.000 1.146 480 F CA -0.169 57.622 58.000 -0.348 0.000 1.267 480 F CB 0.316 39.168 39.000 -0.247 0.000 1.178 480 F HN 0.222 nan 8.300 nan 0.000 0.585 481 R N 2.022 122.356 120.500 -0.278 0.000 2.590 481 R HA 0.113 4.453 4.340 0.000 0.000 0.274 481 R C -0.819 175.422 176.300 -0.099 0.000 1.061 481 R CA -0.038 55.810 56.100 -0.421 0.000 1.081 481 R CB 0.165 29.887 30.300 -0.964 0.000 0.984 481 R HN 0.724 nan 8.270 nan 0.000 0.448 482 N N 2.638 121.376 118.700 0.063 0.000 2.685 482 N HA 0.227 4.967 4.740 0.000 0.000 0.252 482 N C -0.219 175.365 175.510 0.124 0.000 1.261 482 N CA 0.722 53.817 53.050 0.075 0.000 0.768 482 N CB 1.154 39.705 38.487 0.106 0.000 1.304 482 N HN 0.922 nan 8.380 nan 0.000 0.536 483 G N 2.825 111.672 108.800 0.079 0.000 2.536 483 G HA2 -0.337 3.623 3.960 0.000 0.000 0.280 483 G HA3 -0.337 3.623 3.960 0.000 0.000 0.280 483 G C 0.193 175.242 174.900 0.247 0.000 1.152 483 G CA 0.100 45.267 45.100 0.110 0.000 0.970 483 G HN 0.546 nan 8.290 nan 0.000 0.549 484 N N 1.457 120.294 118.700 0.227 0.000 2.279 484 N HA 0.370 5.110 4.740 0.000 0.000 0.226 484 N C 0.411 176.026 175.510 0.175 0.000 1.126 484 N CA 0.976 54.181 53.050 0.259 0.000 0.846 484 N CB 0.812 39.354 38.487 0.091 0.000 1.050 484 N HN 0.557 nan 8.380 nan 0.000 0.502 485 S N -0.915 114.957 115.700 0.287 0.000 3.081 485 S HA 0.589 5.059 4.470 0.000 0.000 0.316 485 S C -0.356 174.481 174.600 0.396 0.000 1.089 485 S CA -0.328 57.989 58.200 0.196 0.000 0.897 485 S CB 0.966 64.227 63.200 0.102 0.000 1.358 485 S HN 0.218 nan 8.310 nan 0.000 0.678 486 T N -0.685 114.044 114.554 0.292 0.000 2.888 486 T HA 0.539 4.889 4.350 0.000 0.000 0.288 486 T C -0.598 174.225 174.700 0.205 0.000 1.063 486 T CA -0.874 61.410 62.100 0.306 0.000 1.010 486 T CB 0.454 69.511 68.868 0.315 0.000 1.214 486 T HN 0.631 nan 8.240 nan 0.000 0.533 487 N N -0.176 118.632 118.700 0.179 0.000 2.492 487 N HA 0.330 5.070 4.740 0.000 0.000 0.260 487 N C 1.413 177.011 175.510 0.147 0.000 1.215 487 N CA -0.136 53.005 53.050 0.152 0.000 0.923 487 N CB 0.783 39.372 38.487 0.171 0.000 1.092 487 N HN 0.778 nan 8.380 nan 0.000 0.448 488 A N 2.496 125.391 122.820 0.125 0.000 1.969 488 A HA -0.118 4.202 4.320 0.000 0.000 0.218 488 A C 0.878 178.527 177.584 0.109 0.000 1.169 488 A CA 1.198 53.307 52.037 0.120 0.000 0.635 488 A CB -0.182 18.877 19.000 0.099 0.000 0.810 488 A HN 0.719 nan 8.150 nan 0.000 0.445 489 N N -0.031 118.731 118.700 0.103 0.000 2.438 489 N HA 0.451 5.191 4.740 0.000 0.000 0.282 489 N C -3.059 172.510 175.510 0.097 0.000 1.037 489 N CA -1.958 51.144 53.050 0.088 0.000 0.942 489 N CB 1.014 39.551 38.487 0.084 0.000 1.136 489 N HN -0.065 nan 8.380 nan 0.000 0.481 490 P HA 0.004 nan 4.420 nan 0.000 0.266 490 P C -1.047 176.272 177.300 0.032 0.000 1.195 490 P CA 0.272 63.378 63.100 0.010 0.000 0.768 490 P CB 0.039 31.710 31.700 -0.048 0.000 0.838 491 Y N -0.280 119.990 120.300 -0.050 0.000 2.304 491 Y HA 0.419 4.969 4.550 0.000 0.000 0.327 491 Y C 1.247 177.166 175.900 0.030 0.000 1.209 491 Y CA -0.315 57.764 58.100 -0.036 0.000 1.299 491 Y CB 0.104 38.301 38.460 -0.438 0.000 1.249 491 Y HN 0.446 nan 8.280 nan 0.000 0.519 492 T N -1.810 112.883 114.554 0.232 0.000 3.001 492 T HA 0.228 4.578 4.350 0.000 0.000 0.251 492 T C 0.021 174.879 174.700 0.264 0.000 1.040 492 T CA -0.002 62.183 62.100 0.141 0.000 0.985 492 T CB -0.136 68.806 68.868 0.123 0.000 1.011 492 T HN 0.720 nan 8.240 nan 0.000 0.509 493 N N 0.228 119.209 118.700 0.469 0.000 2.537 493 N HA 0.485 5.225 4.740 0.000 0.000 0.281 493 N C -1.466 174.327 175.510 0.471 0.000 1.097 493 N CA -0.094 53.204 53.050 0.414 0.000 0.964 493 N CB 1.875 40.523 38.487 0.269 0.000 1.588 493 N HN 0.192 nan 8.380 nan 0.000 0.511 494 A N 3.085 126.136 122.820 0.385 0.000 2.568 494 A HA 0.249 4.569 4.320 0.000 0.000 0.287 494 A C 1.123 178.847 177.584 0.234 0.000 0.967 494 A CA -0.117 52.112 52.037 0.319 0.000 1.004 494 A CB -0.160 18.765 19.000 -0.124 0.000 1.233 494 A HN 0.371 nan 8.150 nan 0.000 0.513 495 V N 0.011 120.019 119.914 0.156 0.000 2.660 495 V HA -0.221 3.899 4.120 0.000 0.000 0.257 495 V C 2.564 178.621 176.094 -0.062 0.000 1.088 495 V CA 2.506 64.811 62.300 0.009 0.000 1.106 495 V CB -0.644 31.229 31.823 0.083 0.000 0.686 495 V HN 0.669 nan 8.190 nan 0.000 0.481 496 G N -1.640 107.145 108.800 -0.026 0.000 2.598 496 G HA2 -0.147 3.813 3.960 0.000 0.000 0.215 496 G HA3 -0.147 3.813 3.960 0.000 0.000 0.215 496 G C 1.141 175.855 174.900 -0.309 0.000 1.131 496 G CA 0.197 45.186 45.100 -0.185 0.000 0.785 496 G HN 0.547 nan 8.290 nan 0.000 0.539 497 F N -0.034 119.865 119.950 -0.085 0.000 2.721 497 F HA 0.432 4.959 4.527 -0.000 0.000 0.301 497 F C 1.264 177.064 175.800 -0.001 0.000 1.096 497 F CA -0.321 57.652 58.000 -0.045 0.000 1.308 497 F CB 0.246 39.218 39.000 -0.047 0.000 1.086 497 F HN -0.072 nan 8.300 nan 0.000 0.587 498 M N 1.078 120.664 119.600 -0.024 0.000 2.241 498 M HA 0.243 4.723 4.480 0.000 0.000 0.335 498 M C -2.386 173.963 176.300 0.082 0.000 1.122 498 M CA -2.528 52.659 55.300 -0.187 0.000 1.164 498 M CB -0.276 31.742 32.600 -0.971 0.000 1.459 498 M HN -0.290 nan 8.290 nan 0.000 0.461 499 P HA 0.042 nan 4.420 nan 0.000 0.271 499 P C -0.179 177.366 177.300 0.408 0.000 1.220 499 P CA -0.168 63.151 63.100 0.366 0.000 0.768 499 P CB 0.222 31.983 31.700 0.101 0.000 0.848 500 N N 3.369 122.330 118.700 0.435 0.000 2.411 500 N HA -0.043 4.697 4.740 0.000 0.000 0.261 500 N C 0.927 176.559 175.510 0.204 0.000 1.248 500 N CA 0.416 53.595 53.050 0.216 0.000 0.885 500 N CB 0.428 38.949 38.487 0.056 0.000 1.062 500 N HN 0.373 nan 8.380 nan 0.000 0.471 501 L N 3.935 125.290 121.223 0.220 0.000 2.291 501 L HA -0.080 4.260 4.340 0.000 0.000 0.214 501 L C 2.067 178.973 176.870 0.059 0.000 1.120 501 L CA 0.538 55.486 54.840 0.180 0.000 0.799 501 L CB -0.016 42.155 42.059 0.187 0.000 0.925 501 L HN 0.591 nan 8.230 nan 0.000 0.446 502 L N -0.875 120.349 121.223 0.001 0.000 2.131 502 L HA -0.054 4.286 4.340 0.000 0.000 0.206 502 L C 2.816 179.610 176.870 -0.126 0.000 1.087 502 L CA 0.897 55.712 54.840 -0.042 0.000 0.767 502 L CB -0.619 41.418 42.059 -0.036 0.000 0.917 502 L HN 0.201 nan 8.230 nan 0.000 0.441 503 A N -0.333 122.315 122.820 -0.286 0.000 1.897 503 A HA -0.122 4.198 4.320 0.000 0.000 0.215 503 A C 0.339 177.579 177.584 -0.573 0.000 1.181 503 A CA 1.130 52.825 52.037 -0.570 0.000 0.620 503 A CB -0.346 18.026 19.000 -1.047 0.000 0.821 503 A HN 0.420 nan 8.150 nan 0.000 0.443 504 Y N -0.491 119.852 120.300 0.073 0.000 2.749 504 Y HA 0.455 5.005 4.550 -0.000 0.000 0.343 504 Y C -2.869 173.066 175.900 0.059 0.000 1.015 504 Y CA -3.886 54.248 58.100 0.057 0.000 1.270 504 Y CB 0.027 38.521 38.460 0.056 0.000 1.097 504 Y HN 0.081 nan 8.280 nan 0.000 0.571 505 P HA 0.050 nan 4.420 nan 0.000 0.271 505 P C -0.210 177.137 177.300 0.079 0.000 1.244 505 P CA -0.639 62.511 63.100 0.082 0.000 0.793 505 P CB 0.965 32.691 31.700 0.044 0.000 0.984 506 K N 0.563 120.991 120.400 0.048 0.000 2.249 506 K HA 0.509 4.829 4.320 0.000 0.000 0.280 506 K C -0.471 176.136 176.600 0.012 0.000 1.033 506 K CA -0.017 56.286 56.287 0.026 0.000 0.946 506 K CB 0.233 32.735 32.500 0.004 0.000 1.005 506 K HN 0.516 nan 8.250 nan 0.000 0.469 507 T N 1.341 115.896 114.554 0.001 0.000 2.717 507 T HA 0.038 4.388 4.350 0.000 0.000 0.315 507 T C -0.574 174.114 174.700 -0.021 0.000 1.746 507 T CA -0.512 61.583 62.100 -0.008 0.000 1.001 507 T CB 1.183 70.051 68.868 0.000 0.000 1.673 507 T HN 0.743 nan 8.240 nan 0.000 0.498 508 Q N 0.999 120.784 119.800 -0.025 0.000 2.356 508 Q HA 0.448 4.788 4.340 0.000 0.000 0.205 508 Q C 0.587 176.567 176.000 -0.034 0.000 0.901 508 Q CA 0.208 55.990 55.803 -0.035 0.000 0.938 508 Q CB 0.401 29.118 28.738 -0.035 0.000 1.081 508 Q HN 0.338 nan 8.270 nan 0.000 0.517 509 S N 1.152 116.838 115.700 -0.024 0.000 2.475 509 S HA 0.157 4.627 4.470 0.000 0.000 0.281 509 S C -0.283 174.304 174.600 -0.021 0.000 1.198 509 S CA -0.695 57.492 58.200 -0.022 0.000 1.063 509 S CB 0.657 63.848 63.200 -0.014 0.000 0.972 509 S HN 0.296 nan 8.310 nan 0.000 0.486 510 Q N 3.899 123.682 119.800 -0.027 0.000 2.409 510 Q HA 0.103 4.443 4.340 0.000 0.000 0.240 510 Q C -0.279 175.712 176.000 -0.015 0.000 1.226 510 Q CA 0.323 56.108 55.803 -0.029 0.000 0.895 510 Q CB 0.046 28.760 28.738 -0.040 0.000 1.491 510 Q HN 0.615 nan 8.270 nan 0.000 0.509 511 T N 1.633 116.186 114.554 -0.002 0.000 2.749 511 T HA 0.246 4.596 4.350 0.000 0.000 0.295 511 T C 1.474 176.185 174.700 0.019 0.000 0.936 511 T CA 0.079 62.188 62.100 0.014 0.000 1.060 511 T CB 1.393 70.279 68.868 0.031 0.000 0.904 511 T HN 0.576 nan 8.240 nan 0.000 0.500 512 A N 4.220 127.049 122.820 0.016 0.000 1.915 512 A HA -0.237 4.083 4.320 0.000 0.000 0.220 512 A C 2.216 179.824 177.584 0.040 0.000 1.198 512 A CA 2.006 54.053 52.037 0.018 0.000 0.647 512 A CB -0.561 18.451 19.000 0.019 0.000 0.825 512 A HN 0.808 nan 8.150 nan 0.000 0.456 513 K N -0.665 119.778 120.400 0.071 0.000 2.209 513 K HA -0.182 4.138 4.320 0.000 0.000 0.204 513 K C 1.418 178.138 176.600 0.200 0.000 1.048 513 K CA 1.578 57.944 56.287 0.131 0.000 0.940 513 K CB -0.232 32.345 32.500 0.129 0.000 0.729 513 K HN 0.567 nan 8.250 nan 0.000 0.451 514 N N 0.300 119.085 118.700 0.141 0.000 2.459 514 N HA -0.059 4.681 4.740 0.000 0.000 0.181 514 N C -0.445 175.010 175.510 -0.093 0.000 1.046 514 N CA 0.654 53.757 53.050 0.088 0.000 0.904 514 N CB 0.077 38.595 38.487 0.053 0.000 0.964 514 N HN 0.227 nan 8.380 nan 0.000 0.444 515 N N -0.527 118.134 118.700 -0.065 0.000 2.459 515 N HA 0.525 5.265 4.740 0.000 0.000 0.288 515 N C -1.017 174.438 175.510 -0.092 0.000 1.186 515 N CA -0.514 52.460 53.050 -0.126 0.000 0.917 515 N CB 1.991 40.409 38.487 -0.114 0.000 1.219 515 N HN -0.102 nan 8.380 nan 0.000 0.525 516 I N 1.133 121.620 120.570 -0.138 0.000 2.468 516 I HA 0.319 4.489 4.170 0.000 0.000 0.284 516 I C -1.255 174.796 176.117 -0.111 0.000 1.038 516 I CA -0.786 60.472 61.300 -0.069 0.000 1.083 516 I CB 1.472 39.439 38.000 -0.056 0.000 1.223 516 I HN 0.106 nan 8.210 nan 0.000 0.443 517 V N 4.706 124.588 119.914 -0.053 0.000 2.448 517 V HA 0.611 4.731 4.120 0.000 0.000 0.295 517 V C -0.092 175.992 176.094 -0.018 0.000 1.025 517 V CA -0.304 61.951 62.300 -0.075 0.000 0.859 517 V CB 1.679 33.465 31.823 -0.061 0.000 0.988 517 V HN 0.763 nan 8.190 nan 0.000 0.431 518 S N 2.756 118.427 115.700 -0.047 0.000 2.627 518 S HA 0.560 5.029 4.470 0.000 0.000 0.283 518 S C -0.908 173.677 174.600 -0.024 0.000 1.127 518 S CA -0.755 57.459 58.200 0.023 0.000 0.863 518 S CB 2.120 65.411 63.200 0.152 0.000 1.121 518 S HN 0.817 nan 8.310 nan 0.000 0.479 519 Q N 1.800 121.598 119.800 -0.003 0.000 2.303 519 Q HA 0.629 4.969 4.340 0.000 0.000 0.257 519 Q C -0.522 175.355 176.000 -0.205 0.000 0.941 519 Q CA -0.586 55.157 55.803 -0.099 0.000 0.931 519 Q CB 0.704 29.390 28.738 -0.086 0.000 1.215 519 Q HN 0.624 nan 8.270 nan 0.000 0.437 520 V N 1.367 121.107 119.914 -0.290 0.000 3.240 520 V HA 0.679 4.799 4.120 0.000 0.000 0.306 520 V C -1.408 174.263 176.094 -0.705 0.000 1.227 520 V CA -0.907 61.217 62.300 -0.294 0.000 1.047 520 V CB 1.366 33.213 31.823 0.041 0.000 1.203 520 V HN 0.761 nan 8.190 nan 0.000 0.471 521 Y N 0.280 120.592 120.300 0.020 0.000 2.354 521 Y HA 0.631 5.181 4.550 0.000 0.000 0.330 521 Y C -0.372 175.416 175.900 -0.187 0.000 1.011 521 Y CA -0.754 57.309 58.100 -0.061 0.000 1.099 521 Y CB 1.772 40.218 38.460 -0.025 0.000 1.179 521 Y HN 0.726 nan 8.280 nan 0.000 0.442 522 L N 5.434 126.522 121.223 -0.225 0.000 2.559 522 L HA 0.114 4.454 4.340 0.000 0.000 0.274 522 L C 0.777 177.489 176.870 -0.264 0.000 1.205 522 L CA 0.897 55.459 54.840 -0.465 0.000 0.907 522 L CB -0.433 41.204 42.059 -0.703 0.000 1.153 522 L HN 0.819 nan 8.230 nan 0.000 0.490 523 H N 3.299 122.208 119.070 -0.268 0.000 3.047 523 H HA -0.201 4.355 4.556 -0.000 0.000 0.263 523 H C 1.309 176.572 175.328 -0.108 0.000 1.168 523 H CA 1.058 56.995 56.048 -0.185 0.000 1.152 523 H CB -1.606 28.051 29.762 -0.175 0.000 1.278 523 H HN 1.120 nan 8.280 nan 0.000 0.339 524 G N 0.499 109.306 108.800 0.011 0.000 2.155 524 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 524 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 524 G C -0.045 174.856 174.900 0.002 0.000 0.983 524 G CA 0.610 45.732 45.100 0.036 0.000 0.676 524 G HN 0.629 nan 8.290 nan 0.000 0.528 525 D N 0.687 121.105 120.400 0.032 0.000 2.316 525 D HA 0.272 4.912 4.640 0.000 0.000 0.245 525 D C 1.817 178.125 176.300 0.013 0.000 1.171 525 D CA -0.138 53.862 54.000 0.001 0.000 0.856 525 D CB 0.582 41.391 40.800 0.014 0.000 1.090 525 D HN 0.514 nan 8.370 nan 0.000 0.476 526 K N 1.301 121.624 120.400 -0.128 0.000 2.281 526 K HA -0.151 4.169 4.320 0.000 0.000 0.203 526 K C 1.125 177.777 176.600 0.086 0.000 1.046 526 K CA 1.405 57.573 56.287 -0.199 0.000 0.938 526 K CB -0.337 32.023 32.500 -0.232 0.000 0.737 526 K HN 0.353 nan 8.250 nan 0.000 0.458 527 T N -1.360 113.248 114.554 0.090 0.000 3.129 527 T HA 0.121 4.471 4.350 0.000 0.000 0.251 527 T C 0.583 175.406 174.700 0.205 0.000 1.117 527 T CA -0.132 62.047 62.100 0.133 0.000 1.034 527 T CB 0.025 68.947 68.868 0.090 0.000 0.968 527 T HN 0.196 nan 8.240 nan 0.000 0.526 528 K N 2.771 123.288 120.400 0.195 0.000 2.961 528 K HA 0.299 4.619 4.320 0.000 0.000 0.187 528 K C -2.843 173.809 176.600 0.087 0.000 1.110 528 K CA -1.950 54.403 56.287 0.110 0.000 0.968 528 K CB 1.151 33.519 32.500 -0.220 0.000 1.287 528 K HN 0.314 nan 8.250 nan 0.000 0.578 529 P HA 0.129 nan 4.420 nan 0.000 0.272 529 P C -0.406 176.933 177.300 0.065 0.000 1.230 529 P CA -0.059 63.054 63.100 0.022 0.000 0.788 529 P CB 1.019 32.772 31.700 0.089 0.000 0.949 530 M N 1.084 120.661 119.600 -0.038 0.000 2.644 530 M HA 0.424 4.904 4.480 0.000 0.000 0.273 530 M C -0.810 175.550 176.300 0.099 0.000 1.253 530 M CA -0.969 54.438 55.300 0.178 0.000 0.852 530 M CB 2.311 35.063 32.600 0.253 0.000 1.708 530 M HN 0.100 nan 8.290 nan 0.000 0.471 531 I N 2.719 123.392 120.570 0.172 0.000 2.339 531 I HA 0.398 4.568 4.170 0.000 0.000 0.290 531 I C -0.993 175.133 176.117 0.014 0.000 0.994 531 I CA -0.646 60.686 61.300 0.054 0.000 1.191 531 I CB 1.502 39.522 38.000 0.034 0.000 1.343 531 I HN 0.494 nan 8.210 nan 0.000 0.458 532 L N 7.264 128.407 121.223 -0.133 0.000 2.282 532 L HA 0.538 4.878 4.340 0.000 0.000 0.288 532 L C -0.243 176.393 176.870 -0.390 0.000 1.033 532 L CA 0.419 55.008 54.840 -0.417 0.000 0.807 532 L CB 1.471 43.192 42.059 -0.563 0.000 1.209 532 L HN 0.522 nan 8.230 nan 0.000 0.423 533 T N 6.867 121.168 114.554 -0.421 0.000 2.815 533 T HA 0.565 4.915 4.350 0.000 0.000 0.289 533 T C -0.145 174.289 174.700 -0.444 0.000 1.000 533 T CA -0.127 61.770 62.100 -0.338 0.000 0.958 533 T CB 0.455 69.183 68.868 -0.233 0.000 0.944 533 T HN 0.451 nan 8.240 nan 0.000 0.442 534 I N 3.069 123.354 120.570 -0.475 0.000 2.359 534 I HA 0.380 4.550 4.170 0.000 0.000 0.294 534 I C 0.298 176.118 176.117 -0.495 0.000 0.987 534 I CA -0.544 60.367 61.300 -0.647 0.000 1.225 534 I CB 1.680 39.186 38.000 -0.824 0.000 1.366 534 I HN 0.464 nan 8.210 nan 0.000 0.466 535 T N 7.140 121.393 114.554 -0.502 0.000 2.807 535 T HA 0.571 4.921 4.350 0.000 0.000 0.279 535 T C -0.332 174.153 174.700 -0.359 0.000 0.993 535 T CA -0.528 61.362 62.100 -0.350 0.000 0.970 535 T CB 1.256 69.975 68.868 -0.248 0.000 0.950 535 T HN 0.272 nan 8.240 nan 0.000 0.441 536 L N 4.410 125.431 121.223 -0.336 0.000 2.298 536 L HA 0.440 4.780 4.340 0.000 0.000 0.284 536 L C 0.697 177.505 176.870 -0.104 0.000 1.013 536 L CA -0.894 53.743 54.840 -0.338 0.000 0.824 536 L CB 0.714 42.324 42.059 -0.749 0.000 1.221 536 L HN 0.670 nan 8.230 nan 0.000 0.418 537 N N 2.389 121.087 118.700 -0.002 0.000 1.241 537 N HA -0.290 4.450 4.740 0.000 0.000 0.135 537 N C 0.984 176.503 175.510 0.016 0.000 0.723 537 N CA 1.667 54.760 53.050 0.071 0.000 0.950 537 N CB -1.307 37.278 38.487 0.163 0.000 1.215 537 N HN 0.980 nan 8.380 nan 0.000 0.520 538 G N -0.454 108.368 108.800 0.037 0.000 2.660 538 G HA2 -0.403 3.557 3.960 0.000 0.000 0.338 538 G HA3 -0.403 3.557 3.960 0.000 0.000 0.338 538 G C 1.082 175.964 174.900 -0.030 0.000 1.336 538 G CA 3.810 48.913 45.100 0.005 0.000 0.990 538 G HN 1.496 nan 8.290 nan 0.000 0.537 539 T N -1.288 113.235 114.554 -0.053 0.000 3.077 539 T HA 0.081 4.431 4.350 0.000 0.000 0.269 539 T C 2.230 176.867 174.700 -0.104 0.000 1.146 539 T CA 2.122 64.175 62.100 -0.077 0.000 1.091 539 T CB -0.376 68.441 68.868 -0.085 0.000 0.892 539 T HN 1.613 nan 8.240 nan 0.000 0.533 540 S N -0.210 115.431 115.700 -0.098 0.000 2.575 540 S HA 0.147 4.617 4.470 0.000 0.000 0.215 540 S C 0.492 175.036 174.600 -0.093 0.000 0.966 540 S CA -0.590 57.541 58.200 -0.116 0.000 0.911 540 S CB -0.124 63.010 63.200 -0.110 0.000 0.780 540 S HN 0.464 nan 8.310 nan 0.000 0.514 541 E N 2.440 122.601 120.200 -0.064 0.000 2.373 541 E HA 0.198 4.548 4.350 0.000 0.000 0.267 541 E C -0.454 176.099 176.600 -0.077 0.000 1.032 541 E CA 0.008 56.382 56.400 -0.044 0.000 0.889 541 E CB 1.365 31.052 29.700 -0.022 0.000 0.984 541 E HN 0.306 nan 8.360 nan 0.000 0.425 542 S N 0.952 116.612 115.700 -0.066 0.000 2.513 542 S HA 0.186 4.656 4.470 0.000 0.000 0.276 542 S C 0.754 175.320 174.600 -0.057 0.000 1.254 542 S CA -0.273 57.880 58.200 -0.079 0.000 1.053 542 S CB 0.453 63.617 63.200 -0.061 0.000 0.958 542 S HN 0.558 nan 8.310 nan 0.000 0.491 543 T N 0.636 115.153 114.554 -0.062 0.000 3.043 543 T HA 0.264 4.614 4.350 0.000 0.000 0.272 543 T C 0.300 174.975 174.700 -0.042 0.000 0.990 543 T CA -0.356 61.716 62.100 -0.047 0.000 0.897 543 T CB -0.165 68.674 68.868 -0.048 0.000 1.111 543 T HN 0.617 nan 8.240 nan 0.000 0.529 544 E N 3.119 123.291 120.200 -0.047 0.000 2.568 544 E HA 0.089 4.439 4.350 0.000 0.000 0.262 544 E C -0.333 176.250 176.600 -0.029 0.000 0.961 544 E CA 0.336 56.712 56.400 -0.040 0.000 0.945 544 E CB 0.153 29.828 29.700 -0.042 0.000 0.924 544 E HN 0.290 nan 8.360 nan 0.000 0.467 545 T N 4.360 118.899 114.554 -0.025 0.000 2.866 545 T HA 0.017 4.367 4.350 0.000 0.000 0.293 545 T C 0.691 175.381 174.700 -0.016 0.000 1.005 545 T CA 0.756 62.844 62.100 -0.019 0.000 1.162 545 T CB 0.029 68.887 68.868 -0.017 0.000 0.968 545 T HN 0.639 nan 8.240 nan 0.000 0.530 546 S N 1.553 117.246 115.700 -0.013 0.000 2.857 546 S HA -0.137 4.333 4.470 0.000 0.000 0.268 546 S C 0.595 175.191 174.600 -0.007 0.000 1.297 546 S CA 0.987 59.181 58.200 -0.009 0.000 1.280 546 S CB -0.676 62.519 63.200 -0.008 0.000 1.562 546 S HN 0.856 nan 8.310 nan 0.000 0.661 547 E N 0.557 120.751 120.200 -0.011 0.000 3.729 547 E HA 0.282 4.632 4.350 0.000 0.000 0.195 547 E C -0.633 175.959 176.600 -0.013 0.000 1.005 547 E CA -0.057 56.337 56.400 -0.010 0.000 1.356 547 E CB 0.985 30.678 29.700 -0.012 0.000 1.138 547 E HN 0.322 nan 8.360 nan 0.000 0.450 548 V N 2.353 122.259 119.914 -0.012 0.000 2.427 548 V HA 0.089 4.209 4.120 0.000 0.000 0.268 548 V C 0.875 176.963 176.094 -0.010 0.000 1.046 548 V CA -0.218 62.071 62.300 -0.017 0.000 0.970 548 V CB 0.712 32.523 31.823 -0.019 0.000 1.001 548 V HN 0.280 nan 8.190 nan 0.000 0.476 549 S N 3.350 119.045 115.700 -0.010 0.000 2.632 549 S HA 0.376 4.846 4.470 0.000 0.000 0.271 549 S C 0.791 175.377 174.600 -0.024 0.000 1.260 549 S CA -0.260 57.946 58.200 0.010 0.000 1.010 549 S CB 1.644 64.861 63.200 0.029 0.000 0.965 549 S HN 0.651 nan 8.310 nan 0.000 0.534 550 T N -0.000 114.522 114.554 -0.053 0.000 3.045 550 T HA 0.221 4.571 4.350 0.000 0.000 0.239 550 T C -0.617 173.877 174.700 -0.343 0.000 1.008 550 T CA 0.827 62.766 62.100 -0.268 0.000 1.143 550 T CB -0.294 68.294 68.868 -0.467 0.000 0.894 550 T HN 0.657 nan 8.240 nan 0.000 0.451 551 Y N 1.533 121.962 120.300 0.215 0.000 2.485 551 Y HA 0.665 5.215 4.550 0.000 0.000 0.345 551 Y C 0.275 176.378 175.900 0.339 0.000 0.998 551 Y CA -1.457 56.804 58.100 0.268 0.000 1.059 551 Y CB 1.854 40.496 38.460 0.302 0.000 1.234 551 Y HN 0.120 nan 8.280 nan 0.000 0.461 552 S N 2.304 118.260 115.700 0.427 0.000 2.615 552 S HA 0.863 5.333 4.470 0.000 0.000 0.269 552 S C -1.170 173.545 174.600 0.191 0.000 1.161 552 S CA -0.969 57.389 58.200 0.264 0.000 0.817 552 S CB 2.292 65.544 63.200 0.087 0.000 1.131 552 S HN 0.878 nan 8.310 nan 0.000 0.467 553 M N 1.676 121.333 119.600 0.096 0.000 2.323 553 M HA 0.550 5.030 4.480 0.000 0.000 0.278 553 M C -1.878 174.369 176.300 -0.089 0.000 1.069 553 M CA -0.191 55.082 55.300 -0.045 0.000 0.950 553 M CB 1.593 34.225 32.600 0.054 0.000 1.879 553 M HN 1.186 nan 8.290 nan 0.000 0.491 554 S N 2.643 118.170 115.700 -0.287 0.000 2.632 554 S HA 0.922 5.392 4.470 0.000 0.000 0.289 554 S C -1.340 172.930 174.600 -0.550 0.000 1.115 554 S CA -0.635 57.462 58.200 -0.171 0.000 0.889 554 S CB 1.748 64.928 63.200 -0.034 0.000 1.116 554 S HN 0.591 nan 8.310 nan 0.000 0.486 555 F N 0.327 120.183 119.950 -0.156 0.000 2.507 555 F HA 0.585 5.112 4.527 -0.000 0.000 0.328 555 F C 0.142 175.678 175.800 -0.440 0.000 1.136 555 F CA -0.436 57.326 58.000 -0.396 0.000 0.930 555 F CB 2.368 41.146 39.000 -0.370 0.000 1.166 555 F HN 0.578 nan 8.300 nan 0.000 0.436 556 T N 2.796 117.106 114.554 -0.408 0.000 2.824 556 T HA 0.349 4.699 4.350 0.000 0.000 0.282 556 T C -1.265 173.258 174.700 -0.294 0.000 0.993 556 T CA -0.632 61.342 62.100 -0.211 0.000 0.967 556 T CB 1.221 70.012 68.868 -0.128 0.000 0.960 556 T HN 0.406 nan 8.240 nan 0.000 0.441 557 W N 3.195 124.592 121.300 0.162 0.000 2.471 557 W HA 0.539 5.199 4.660 -0.000 0.000 0.318 557 W C 0.283 176.977 176.519 0.293 0.000 1.034 557 W CA -0.788 56.728 57.345 0.285 0.000 1.224 557 W CB 1.672 31.440 29.460 0.513 0.000 1.335 557 W HN 0.737 nan 8.180 nan 0.000 0.452 558 S N 2.604 118.560 115.700 0.426 0.000 2.599 558 S HA 0.873 5.343 4.470 0.000 0.000 0.294 558 S C -1.169 173.706 174.600 0.458 0.000 1.094 558 S CA -0.643 57.662 58.200 0.176 0.000 0.931 558 S CB 2.383 65.575 63.200 -0.013 0.000 1.093 558 S HN 0.538 nan 8.310 nan 0.000 0.488 559 W N -0.575 120.812 121.300 0.145 0.000 2.923 559 W HA 0.652 5.312 4.660 0.000 0.000 0.373 559 W C -1.603 174.957 176.519 0.067 0.000 1.205 559 W CA -1.041 56.401 57.345 0.160 0.000 1.180 559 W CB 0.061 29.736 29.460 0.358 0.000 1.477 559 W HN 0.600 nan 8.180 nan 0.000 0.581 560 E N 1.666 122.023 120.200 0.261 0.000 2.351 560 E HA 0.226 4.576 4.350 0.000 0.000 0.266 560 E C 0.205 176.825 176.600 0.033 0.000 1.031 560 E CA -0.068 56.377 56.400 0.076 0.000 0.911 560 E CB 1.158 30.897 29.700 0.064 0.000 0.986 560 E HN 0.419 nan 8.360 nan 0.000 0.446 561 S N 2.411 118.072 115.700 -0.065 0.000 2.561 561 S HA 0.142 4.612 4.470 0.000 0.000 0.294 561 S C 1.297 175.890 174.600 -0.012 0.000 1.294 561 S CA 1.077 59.234 58.200 -0.071 0.000 1.055 561 S CB 0.156 63.307 63.200 -0.081 0.000 0.819 561 S HN 0.818 nan 8.310 nan 0.000 0.503 562 G N 4.289 113.099 108.800 0.018 0.000 2.317 562 G HA2 -0.212 3.748 3.960 0.000 0.000 0.227 562 G HA3 -0.212 3.748 3.960 0.000 0.000 0.227 562 G C 0.024 174.925 174.900 0.001 0.000 1.042 562 G CA 0.257 45.365 45.100 0.012 0.000 0.623 562 G HN 0.746 nan 8.290 nan 0.000 0.509 563 K N -0.173 120.197 120.400 -0.049 0.000 2.168 563 K HA 0.479 4.799 4.320 0.000 0.000 0.258 563 K C 0.857 177.298 176.600 -0.266 0.000 1.010 563 K CA -0.216 55.868 56.287 -0.339 0.000 0.929 563 K CB 0.305 32.295 32.500 -0.851 0.000 0.998 563 K HN 0.476 nan 8.250 nan 0.000 0.479 564 Y N -1.527 118.801 120.300 0.047 0.000 4.656 564 Y HA -0.329 4.221 4.550 -0.000 0.000 0.221 564 Y C 1.747 177.667 175.900 0.033 0.000 1.045 564 Y CA 1.057 59.140 58.100 -0.028 0.000 1.926 564 Y CB -3.256 35.057 38.460 -0.245 0.000 1.618 564 Y HN 0.901 nan 8.280 nan 0.000 0.615 565 T N -3.815 110.843 114.554 0.173 0.000 2.714 565 T HA -0.322 4.028 4.350 0.000 0.000 0.268 565 T C 1.671 176.437 174.700 0.110 0.000 1.036 565 T CA 2.388 64.575 62.100 0.144 0.000 1.148 565 T CB -0.828 68.096 68.868 0.093 0.000 0.856 565 T HN 0.721 nan 8.240 nan 0.000 0.462 566 T N -1.418 113.192 114.554 0.094 0.000 3.081 566 T HA 0.174 4.524 4.350 0.000 0.000 0.255 566 T C 0.692 175.434 174.700 0.071 0.000 1.113 566 T CA -0.223 61.918 62.100 0.067 0.000 1.082 566 T CB -0.088 68.808 68.868 0.048 0.000 0.939 566 T HN 0.364 nan 8.240 nan 0.000 0.506 567 E N 2.280 122.539 120.200 0.099 0.000 2.408 567 E HA 0.205 4.555 4.350 0.000 0.000 0.259 567 E C -0.394 176.272 176.600 0.110 0.000 1.110 567 E CA 0.240 56.701 56.400 0.101 0.000 0.929 567 E CB 0.532 30.292 29.700 0.099 0.000 0.971 567 E HN 0.158 nan 8.360 nan 0.000 0.438 568 T N 2.244 116.899 114.554 0.169 0.000 2.749 568 T HA 0.189 4.539 4.350 0.000 0.000 0.287 568 T C -0.200 174.529 174.700 0.049 0.000 0.970 568 T CA -0.482 61.699 62.100 0.134 0.000 0.980 568 T CB -0.008 68.938 68.868 0.131 0.000 0.924 568 T HN 0.218 nan 8.240 nan 0.000 0.456 569 F N 3.986 123.841 119.950 -0.158 0.000 2.557 569 F HA 0.419 4.946 4.527 0.000 0.000 0.384 569 F C 0.277 175.855 175.800 -0.369 0.000 1.057 569 F CA -0.652 57.158 58.000 -0.318 0.000 1.169 569 F CB -0.213 38.646 39.000 -0.236 0.000 1.070 569 F HN 0.591 nan 8.300 nan 0.000 0.554 570 A N 4.490 126.652 122.820 -1.096 0.000 2.466 570 A HA 0.551 4.871 4.320 0.000 0.000 0.284 570 A C -0.371 176.631 177.584 -0.969 0.000 1.049 570 A CA -0.249 51.267 52.037 -0.868 0.000 0.760 570 A CB 0.566 19.241 19.000 -0.542 0.000 1.274 570 A HN 0.755 nan 8.150 nan 0.000 0.412 571 T N -0.011 114.030 114.554 -0.855 0.000 2.944 571 T HA 0.585 4.935 4.350 0.000 0.000 0.284 571 T C 0.019 174.554 174.700 -0.276 0.000 1.010 571 T CA -0.707 61.024 62.100 -0.615 0.000 1.025 571 T CB 0.747 69.238 68.868 -0.629 0.000 1.079 571 T HN 0.575 nan 8.240 nan 0.000 0.516 572 N N 0.646 119.274 118.700 -0.120 0.000 2.524 572 N HA 0.373 5.113 4.740 0.000 0.000 0.283 572 N C -0.287 175.274 175.510 0.086 0.000 1.142 572 N CA -0.630 52.418 53.050 -0.004 0.000 0.984 572 N CB 0.760 39.283 38.487 0.061 0.000 1.155 572 N HN 0.560 nan 8.380 nan 0.000 0.467 573 S N 1.226 116.975 115.700 0.082 0.000 2.552 573 S HA -0.054 4.416 4.470 0.000 0.000 0.289 573 S C -0.836 173.909 174.600 0.242 0.000 1.304 573 S CA 0.253 58.531 58.200 0.131 0.000 1.063 573 S CB -0.102 63.144 63.200 0.076 0.000 0.848 573 S HN 0.398 nan 8.310 nan 0.000 0.499 574 Y N 2.021 122.429 120.300 0.181 0.000 2.361 574 Y HA 0.374 4.924 4.550 0.000 0.000 0.337 574 Y C -0.029 176.066 175.900 0.326 0.000 0.965 574 Y CA -0.496 57.753 58.100 0.249 0.000 1.091 574 Y CB 1.343 39.984 38.460 0.301 0.000 1.182 574 Y HN 0.522 nan 8.280 nan 0.000 0.450 575 T N 7.646 122.024 114.554 -0.293 0.000 2.837 575 T HA 0.605 4.955 4.350 0.000 0.000 0.285 575 T C -1.278 173.357 174.700 -0.109 0.000 0.984 575 T CA -0.084 61.935 62.100 -0.135 0.000 1.049 575 T CB 0.203 68.996 68.868 -0.125 0.000 0.947 575 T HN 0.506 nan 8.240 nan 0.000 0.472 576 F N -0.263 119.666 119.950 -0.035 0.000 2.773 576 F HA 0.804 5.331 4.527 -0.000 0.000 0.314 576 F C -0.750 175.135 175.800 0.143 0.000 1.160 576 F CA -1.325 56.723 58.000 0.080 0.000 0.920 576 F CB 0.952 40.117 39.000 0.274 0.000 1.323 576 F HN 0.541 nan 8.300 nan 0.000 0.457 577 S N 0.399 116.244 115.700 0.242 0.000 2.579 577 S HA 0.896 5.366 4.470 0.000 0.000 0.272 577 S C -1.801 172.981 174.600 0.303 0.000 1.141 577 S CA -0.551 57.691 58.200 0.069 0.000 0.843 577 S CB 2.213 65.404 63.200 -0.015 0.000 1.122 577 S HN 1.774 nan 8.310 nan 0.000 0.468 578 Y N -1.034 119.348 120.300 0.137 0.000 2.609 578 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 578 Y C -1.089 174.941 175.900 0.218 0.000 1.129 578 Y CA -1.658 56.573 58.100 0.218 0.000 1.040 578 Y CB 0.422 38.983 38.460 0.168 0.000 1.310 578 Y HN 0.716 nan 8.280 nan 0.000 0.460 579 I N 3.117 123.966 120.570 0.465 0.000 2.618 579 I HA 0.376 4.546 4.170 0.000 0.000 0.284 579 I C 0.653 176.948 176.117 0.298 0.000 1.146 579 I CA 0.002 61.448 61.300 0.243 0.000 1.425 579 I CB 0.641 38.724 38.000 0.139 0.000 1.383 579 I HN 0.837 nan 8.210 nan 0.000 0.562 580 A N 4.994 127.859 122.820 0.075 0.000 2.302 580 A HA 0.207 4.527 4.320 0.000 0.000 0.285 580 A C 0.882 178.496 177.584 0.051 0.000 1.105 580 A CA -0.455 51.614 52.037 0.053 0.000 0.816 580 A CB 0.986 19.919 19.000 -0.111 0.000 1.067 580 A HN 0.771 nan 8.150 nan 0.000 0.489 581 Q N 0.319 120.136 119.800 0.029 0.000 2.124 581 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 581 Q C 0.557 176.557 176.000 -0.000 0.000 0.977 581 Q CA 2.326 58.141 55.803 0.020 0.000 0.850 581 Q CB -0.049 28.651 28.738 -0.063 0.000 0.901 581 Q HN 0.881 nan 8.270 nan 0.000 0.429 582 E N 0.000 120.174 120.200 -0.044 0.000 2.725 582 E HA 0.000 4.350 4.350 0.000 0.000 0.291 582 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 582 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440