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_A 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 0.000 176.213 176.094 0.198 0.000 1.182 319 V CA 0.000 62.383 62.300 0.139 0.000 1.235 319 V CB 0.000 31.939 31.823 0.193 0.000 1.184 320 S N 4.634 120.414 115.700 0.134 0.000 2.433 320 S HA 0.753 5.224 4.470 0.002 0.000 0.310 320 S C -0.246 174.414 174.600 0.101 0.000 1.097 320 S CA -0.390 57.891 58.200 0.135 0.000 1.103 320 S CB 1.429 64.675 63.200 0.077 0.000 0.992 320 S HN 0.525 nan 8.310 nan 0.000 0.469 321 I N 3.168 123.813 120.570 0.124 0.000 2.389 321 I HA 0.318 4.490 4.170 0.002 0.000 0.288 321 I C -0.020 176.106 176.117 0.016 0.000 0.999 321 I CA -0.845 60.449 61.300 -0.009 0.000 1.129 321 I CB 1.376 39.225 38.000 -0.252 0.000 1.288 321 I HN 0.218 nan 8.210 nan 0.000 0.444 322 K N 6.704 127.103 120.400 -0.002 0.000 2.127 322 K HA 0.141 4.462 4.320 0.002 0.000 0.261 322 K C 0.909 177.504 176.600 -0.008 0.000 1.129 322 K CA -0.008 56.284 56.287 0.008 0.000 0.993 322 K CB 0.340 32.843 32.500 0.005 0.000 1.410 322 K HN 0.505 nan 8.250 nan 0.000 0.380 323 K N -0.131 120.270 120.400 0.001 0.000 2.362 323 K HA -0.151 4.170 4.320 0.002 0.000 0.202 323 K C 1.423 178.023 176.600 -0.001 0.000 1.045 323 K CA 1.531 57.813 56.287 -0.007 0.000 0.936 323 K CB 0.025 32.540 32.500 0.025 0.000 0.747 323 K HN 0.393 nan 8.250 nan 0.000 0.467 324 S N -0.158 115.545 115.700 0.005 0.000 2.603 324 S HA 0.003 4.475 4.470 0.002 0.000 0.229 324 S C 0.970 175.569 174.600 -0.002 0.000 0.972 324 S CA 0.311 58.514 58.200 0.004 0.000 0.935 324 S CB 0.188 63.392 63.200 0.007 0.000 0.769 324 S HN -0.009 nan 8.310 nan 0.000 0.536 325 S N 0.349 116.044 115.700 -0.008 0.000 2.668 325 S HA 0.604 5.075 4.470 0.002 0.000 0.244 325 S C 1.135 175.726 174.600 -0.015 0.000 1.140 325 S CA -0.262 57.932 58.200 -0.011 0.000 1.134 325 S CB 0.371 63.564 63.200 -0.011 0.000 0.954 325 S HN 0.871 nan 8.310 nan 0.000 0.490 326 G N 1.399 110.192 108.800 -0.013 0.000 2.383 326 G HA2 -0.236 3.725 3.960 0.002 0.000 0.229 326 G HA3 -0.236 3.725 3.960 0.002 0.000 0.229 326 G C 0.071 174.962 174.900 -0.016 0.000 1.089 326 G CA -0.164 44.930 45.100 -0.009 0.000 0.640 326 G HN 0.474 nan 8.290 nan 0.000 0.510 327 L N 0.612 121.807 121.223 -0.048 0.000 2.439 327 L HA 0.611 4.952 4.340 0.002 0.000 0.261 327 L C 0.629 177.424 176.870 -0.125 0.000 1.153 327 L CA -0.643 54.139 54.840 -0.097 0.000 0.808 327 L CB 1.014 42.984 42.059 -0.149 0.000 1.126 327 L HN 0.387 nan 8.230 nan 0.000 0.460 328 N N -0.224 118.366 118.700 -0.182 0.000 3.204 328 N HA 0.475 5.216 4.740 0.002 0.000 0.285 328 N C -1.816 173.524 175.510 -0.283 0.000 1.536 328 N CA -0.494 52.466 53.050 -0.151 0.000 0.832 328 N CB 1.807 40.282 38.487 -0.020 0.000 1.645 328 N HN 0.198 nan 8.380 nan 0.000 0.586 329 F N 1.039 120.995 119.950 0.009 0.000 2.500 329 F HA 0.278 4.806 4.527 0.002 0.000 0.349 329 F C -0.100 175.700 175.800 0.000 0.000 1.127 329 F CA -0.843 57.158 58.000 0.002 0.000 0.998 329 F CB 1.016 40.017 39.000 0.002 0.000 1.237 329 F HN 0.133 nan 8.300 nan 0.000 0.439 330 D N 4.471 124.977 120.400 0.177 0.000 2.427 330 D HA 0.157 4.798 4.640 0.002 0.000 0.226 330 D C -0.055 176.299 176.300 0.089 0.000 1.076 330 D CA 0.051 54.110 54.000 0.099 0.000 0.849 330 D CB 0.470 41.294 40.800 0.041 0.000 1.052 330 D HN 0.517 nan 8.370 nan 0.000 0.515 331 N N 2.986 121.728 118.700 0.070 0.000 2.738 331 N HA -0.188 4.553 4.740 0.002 0.000 0.249 331 N C -0.095 175.447 175.510 0.053 0.000 1.047 331 N CA 1.258 54.334 53.050 0.042 0.000 0.707 331 N CB -1.303 37.199 38.487 0.026 0.000 0.937 331 N HN 0.650 nan 8.380 nan 0.000 0.545 332 T N -3.184 111.412 114.554 0.070 0.000 5.221 332 T HA -0.232 4.119 4.350 0.002 0.000 0.299 332 T C 0.180 174.994 174.700 0.191 0.000 1.489 332 T CA 1.436 63.569 62.100 0.056 0.000 2.593 332 T CB -1.323 67.532 68.868 -0.020 0.000 1.859 332 T HN 0.884 nan 8.240 nan 0.000 0.982 333 A N 0.588 123.539 122.820 0.219 0.000 2.318 333 A HA 0.751 5.073 4.320 0.002 0.000 0.317 333 A C 0.238 177.900 177.584 0.129 0.000 1.159 333 A CA -0.745 51.386 52.037 0.157 0.000 0.799 333 A CB 0.852 19.888 19.000 0.060 0.000 1.194 333 A HN 0.519 nan 8.150 nan 0.000 0.479 334 I N 2.038 122.630 120.570 0.038 0.000 2.668 334 I HA 0.272 4.444 4.170 0.002 0.000 0.285 334 I C 0.784 176.826 176.117 -0.125 0.000 1.168 334 I CA 0.657 61.852 61.300 -0.176 0.000 1.424 334 I CB 0.629 38.525 38.000 -0.173 0.000 1.377 334 I HN 0.739 nan 8.210 nan 0.000 0.560 335 A N 7.454 130.185 122.820 -0.149 0.000 2.566 335 A HA 0.745 5.067 4.320 0.002 0.000 0.292 335 A C -0.713 176.838 177.584 -0.056 0.000 1.112 335 A CA -0.660 51.318 52.037 -0.098 0.000 0.707 335 A CB 1.244 20.195 19.000 -0.082 0.000 1.302 335 A HN 0.598 nan 8.150 nan 0.000 0.409 336 I N 1.970 122.553 120.570 0.021 0.000 2.312 336 I HA 0.131 4.303 4.170 0.002 0.000 0.291 336 I C 0.540 176.784 176.117 0.212 0.000 1.031 336 I CA -0.051 61.322 61.300 0.122 0.000 1.293 336 I CB 0.866 39.000 38.000 0.223 0.000 1.403 336 I HN 0.736 nan 8.210 nan 0.000 0.484 337 N N 6.141 124.902 118.700 0.103 0.000 2.448 337 N HA 0.310 5.052 4.740 0.002 0.000 0.250 337 N C -0.287 175.262 175.510 0.065 0.000 1.136 337 N CA -0.411 52.694 53.050 0.092 0.000 0.953 337 N CB 0.558 39.068 38.487 0.040 0.000 1.251 337 N HN 0.722 nan 8.380 nan 0.000 0.502 338 A N 2.722 125.577 122.820 0.059 0.000 2.331 338 A HA 0.576 4.897 4.320 0.002 0.000 0.283 338 A C 0.686 178.225 177.584 -0.075 0.000 1.142 338 A CA -0.375 51.608 52.037 -0.090 0.000 0.812 338 A CB 1.045 19.810 19.000 -0.392 0.000 1.074 338 A HN 0.702 nan 8.150 nan 0.000 0.497 339 G N 0.843 109.599 108.800 -0.073 0.000 2.890 339 G HA2 0.467 4.428 3.960 0.002 0.000 0.189 339 G HA3 0.467 4.428 3.960 0.002 0.000 0.189 339 G C -0.435 174.427 174.900 -0.062 0.000 1.342 339 G CA -0.880 44.189 45.100 -0.051 0.000 1.026 339 G HN 0.738 nan 8.290 nan 0.000 0.579 340 K N 0.182 120.556 120.400 -0.043 0.000 2.412 340 K HA 0.383 4.704 4.320 0.002 0.000 0.281 340 K C 0.906 177.480 176.600 -0.045 0.000 1.027 340 K CA 1.024 57.286 56.287 -0.040 0.000 0.989 340 K CB 0.783 33.266 32.500 -0.028 0.000 0.935 340 K HN 1.038 nan 8.250 nan 0.000 0.475 341 G N 2.219 110.991 108.800 -0.047 0.000 2.157 341 G HA2 -0.249 3.713 3.960 0.002 0.000 0.248 341 G HA3 -0.249 3.713 3.960 0.002 0.000 0.248 341 G C -0.187 174.681 174.900 -0.054 0.000 0.979 341 G CA -0.314 44.761 45.100 -0.042 0.000 0.650 341 G HN 0.463 nan 8.290 nan 0.000 0.529 342 L N 0.048 121.216 121.223 -0.092 0.000 2.445 342 L HA 0.788 5.130 4.340 0.002 0.000 0.262 342 L C -0.075 176.647 176.870 -0.246 0.000 0.974 342 L CA -0.829 53.923 54.840 -0.148 0.000 0.822 342 L CB 2.214 44.176 42.059 -0.161 0.000 1.339 342 L HN 0.509 nan 8.230 nan 0.000 0.409 343 E N 1.117 121.133 120.200 -0.308 0.000 2.456 343 E HA 0.540 4.891 4.350 0.002 0.000 0.278 343 E C -1.779 174.527 176.600 -0.490 0.000 1.034 343 E CA -0.842 55.315 56.400 -0.406 0.000 0.846 343 E CB 1.847 31.457 29.700 -0.151 0.000 1.460 343 E HN 0.201 nan 8.360 nan 0.000 0.463 344 F N 1.169 121.122 119.950 0.006 0.000 2.411 344 F HA 0.255 4.783 4.527 0.002 0.000 0.352 344 F C 0.186 175.985 175.800 -0.002 0.000 1.123 344 F CA -0.973 57.026 58.000 -0.001 0.000 1.044 344 F CB 1.319 40.317 39.000 -0.003 0.000 1.135 344 F HN 0.351 nan 8.300 nan 0.000 0.461 345 D N 2.465 122.961 120.400 0.161 0.000 2.356 345 D HA -0.028 4.613 4.640 0.002 0.000 0.272 345 D C 0.944 177.293 176.300 0.082 0.000 1.337 345 D CA 0.410 54.459 54.000 0.082 0.000 0.970 345 D CB 0.683 41.504 40.800 0.035 0.000 1.092 345 D HN 0.669 nan 8.370 nan 0.000 0.516 346 T N 0.352 114.949 114.554 0.073 0.000 3.273 346 T HA 0.169 4.521 4.350 0.002 0.000 0.254 346 T C 0.489 175.209 174.700 0.034 0.000 1.002 346 T CA -0.538 61.595 62.100 0.054 0.000 0.913 346 T CB 0.010 68.913 68.868 0.058 0.000 1.056 346 T HN 0.184 nan 8.240 nan 0.000 0.576 347 N N 1.153 119.869 118.700 0.027 0.000 2.451 347 N HA 0.138 4.879 4.740 0.002 0.000 0.271 347 N C -0.737 174.778 175.510 0.009 0.000 1.410 347 N CA -0.201 52.860 53.050 0.018 0.000 0.884 347 N CB 1.465 39.964 38.487 0.019 0.000 1.332 347 N HN 0.296 nan 8.380 nan 0.000 0.498 348 T N -0.215 114.344 114.554 0.008 0.000 2.907 348 T HA 0.206 4.557 4.350 0.002 0.000 0.284 348 T C 1.465 176.165 174.700 -0.000 0.000 1.004 348 T CA -0.260 61.840 62.100 0.000 0.000 1.063 348 T CB 2.039 70.906 68.868 -0.000 0.000 0.992 348 T HN -0.031 nan 8.240 nan 0.000 0.483 349 S N 1.778 117.477 115.700 -0.003 0.000 2.393 349 S HA -0.193 4.279 4.470 0.002 0.000 0.234 349 S C 1.026 175.624 174.600 -0.002 0.000 1.064 349 S CA 1.565 59.764 58.200 -0.002 0.000 1.088 349 S CB -0.320 62.878 63.200 -0.004 0.000 0.939 349 S HN 0.836 nan 8.310 nan 0.000 0.448 350 E N 1.195 121.392 120.200 -0.004 0.000 2.127 350 E HA 0.494 4.846 4.350 0.002 0.000 0.262 350 E C -0.807 175.790 176.600 -0.006 0.000 1.144 350 E CA -0.283 56.114 56.400 -0.006 0.000 1.144 350 E CB 0.443 30.138 29.700 -0.008 0.000 1.297 350 E HN 0.019 nan 8.360 nan 0.000 0.469 351 S N 1.967 117.665 115.700 -0.003 0.000 2.632 351 S HA 0.412 4.883 4.470 0.002 0.000 0.289 351 S C -2.024 172.574 174.600 -0.002 0.000 1.115 351 S CA -1.131 57.067 58.200 -0.002 0.000 0.889 351 S CB 1.553 64.757 63.200 0.006 0.000 1.116 351 S HN 0.397 nan 8.310 nan 0.000 0.486 352 P HA 0.242 nan 4.420 nan 0.000 0.257 352 P C -0.276 177.010 177.300 -0.023 0.000 1.325 352 P CA 0.099 63.195 63.100 -0.007 0.000 0.850 352 P CB 0.194 31.893 31.700 -0.001 0.000 1.324 353 D N 0.682 121.068 120.400 -0.023 0.000 2.123 353 D HA 0.021 4.662 4.640 0.002 0.000 0.200 353 D C 0.921 177.195 176.300 -0.045 0.000 0.976 353 D CA 1.052 55.032 54.000 -0.032 0.000 0.831 353 D CB 0.413 41.199 40.800 -0.023 0.000 0.974 353 D HN 0.327 nan 8.370 nan 0.000 0.469 354 I N 2.183 122.732 120.570 -0.036 0.000 2.502 354 I HA 0.152 4.324 4.170 0.002 0.000 0.276 354 I C -0.772 175.328 176.117 -0.028 0.000 1.057 354 I CA -0.535 60.741 61.300 -0.040 0.000 1.163 354 I CB 0.851 38.835 38.000 -0.028 0.000 1.288 354 I HN -0.276 nan 8.210 nan 0.000 0.479 355 N N 8.118 126.791 118.700 -0.044 0.000 2.444 355 N HA 0.411 5.152 4.740 0.002 0.000 0.262 355 N C -2.421 173.119 175.510 0.051 0.000 0.974 355 N CA -1.145 51.911 53.050 0.010 0.000 0.933 355 N CB 1.666 40.173 38.487 0.034 0.000 1.137 355 N HN 0.303 nan 8.380 nan 0.000 0.498 356 P HA 0.308 nan 4.420 nan 0.000 0.277 356 P C -0.245 177.187 177.300 0.221 0.000 1.276 356 P CA -0.401 62.760 63.100 0.102 0.000 0.788 356 P CB 1.129 32.854 31.700 0.042 0.000 1.114 357 I N -0.474 120.209 120.570 0.188 0.000 2.304 357 I HA 0.351 4.522 4.170 0.002 0.000 0.291 357 I C 0.777 176.907 176.117 0.021 0.000 1.018 357 I CA -0.639 60.747 61.300 0.144 0.000 1.260 357 I CB 0.480 38.546 38.000 0.110 0.000 1.390 357 I HN 0.294 nan 8.210 nan 0.000 0.475 358 K N 3.292 123.679 120.400 -0.022 0.000 2.316 358 K HA 0.727 5.048 4.320 0.002 0.000 0.234 358 K C -0.497 176.094 176.600 -0.014 0.000 1.054 358 K CA -0.795 55.473 56.287 -0.032 0.000 0.879 358 K CB 0.831 33.302 32.500 -0.048 0.000 1.252 358 K HN 0.348 nan 8.250 nan 0.000 0.471 359 T N 0.603 115.202 114.554 0.075 0.000 2.909 359 T HA 0.240 4.591 4.350 0.002 0.000 0.286 359 T C -0.657 174.105 174.700 0.105 0.000 1.002 359 T CA -0.551 61.607 62.100 0.097 0.000 1.074 359 T CB 0.834 69.803 68.868 0.167 0.000 0.984 359 T HN 0.474 nan 8.240 nan 0.000 0.495 360 K N 3.631 124.045 120.400 0.023 0.000 2.263 360 K HA 0.461 4.782 4.320 0.002 0.000 0.282 360 K C -0.490 176.106 176.600 -0.007 0.000 1.089 360 K CA -0.545 55.746 56.287 0.006 0.000 0.907 360 K CB -0.330 32.151 32.500 -0.032 0.000 1.148 360 K HN 0.611 nan 8.250 nan 0.000 0.470 361 I N 0.524 121.086 120.570 -0.014 0.000 2.689 361 I HA 0.825 4.996 4.170 0.002 0.000 0.299 361 I C 0.004 176.082 176.117 -0.064 0.000 1.059 361 I CA -0.965 60.291 61.300 -0.074 0.000 1.055 361 I CB 2.394 40.276 38.000 -0.197 0.000 1.243 361 I HN 0.557 nan 8.210 nan 0.000 0.425 362 G N 2.396 111.156 108.800 -0.066 0.000 3.262 362 G HA2 0.446 4.407 3.960 0.002 0.000 0.229 362 G HA3 0.446 4.407 3.960 0.002 0.000 0.229 362 G C -0.912 173.954 174.900 -0.058 0.000 1.280 362 G CA -0.887 44.183 45.100 -0.051 0.000 0.951 362 G HN 0.666 nan 8.290 nan 0.000 0.589 363 S N -0.381 115.292 115.700 -0.044 0.000 2.593 363 S HA 0.345 4.816 4.470 0.002 0.000 0.300 363 S C 1.395 175.965 174.600 -0.050 0.000 1.267 363 S CA 1.394 59.567 58.200 -0.044 0.000 1.065 363 S CB 0.400 63.578 63.200 -0.037 0.000 0.807 363 S HN 2.123 nan 8.310 nan 0.000 0.499 364 G N 2.380 111.148 108.800 -0.053 0.000 2.194 364 G HA2 -0.220 3.741 3.960 0.002 0.000 0.236 364 G HA3 -0.220 3.741 3.960 0.002 0.000 0.236 364 G C -0.026 174.841 174.900 -0.054 0.000 0.987 364 G CA -0.035 45.035 45.100 -0.052 0.000 0.635 364 G HN 0.653 nan 8.290 nan 0.000 0.520 365 I N 0.431 120.952 120.570 -0.081 0.000 2.608 365 I HA 0.666 4.837 4.170 0.002 0.000 0.295 365 I C -0.644 175.358 176.117 -0.192 0.000 1.049 365 I CA -0.922 60.304 61.300 -0.122 0.000 1.063 365 I CB 2.179 40.091 38.000 -0.147 0.000 1.248 365 I HN 0.044 nan 8.210 nan 0.000 0.424 366 D N 2.521 122.785 120.400 -0.227 0.000 2.752 366 D HA 0.446 5.087 4.640 0.002 0.000 0.313 366 D C -1.821 174.264 176.300 -0.359 0.000 1.225 366 D CA -0.328 53.508 54.000 -0.273 0.000 0.976 366 D CB 2.336 43.090 40.800 -0.077 0.000 1.443 366 D HN 0.209 nan 8.370 nan 0.000 0.515 367 Y N 0.672 120.977 120.300 0.010 0.000 2.409 367 Y HA 0.279 4.830 4.550 0.002 0.000 0.343 367 Y C 0.759 176.660 175.900 0.000 0.000 0.973 367 Y CA -0.901 57.199 58.100 0.000 0.000 1.064 367 Y CB 1.324 39.783 38.460 -0.002 0.000 1.207 367 Y HN 0.268 nan 8.280 nan 0.000 0.452 368 N N 0.037 118.832 118.700 0.158 0.000 2.443 368 N HA 0.148 4.890 4.740 0.002 0.000 0.294 368 N C 0.408 175.960 175.510 0.069 0.000 1.289 368 N CA -0.373 52.725 53.050 0.079 0.000 0.966 368 N CB 0.399 38.903 38.487 0.028 0.000 1.122 368 N HN 0.645 nan 8.380 nan 0.000 0.569 369 E N -1.113 119.108 120.200 0.035 0.000 2.152 369 E HA -0.055 4.296 4.350 0.002 0.000 0.192 369 E C 0.497 177.100 176.600 0.006 0.000 0.983 369 E CA 0.777 57.188 56.400 0.019 0.000 0.818 369 E CB -0.247 29.460 29.700 0.012 0.000 0.758 369 E HN 0.462 nan 8.360 nan 0.000 0.467 370 N N 0.072 118.775 118.700 0.005 0.000 2.521 370 N HA -0.035 4.706 4.740 0.002 0.000 0.188 370 N C 1.120 176.625 175.510 -0.009 0.000 1.146 370 N CA 0.989 54.037 53.050 -0.005 0.000 0.893 370 N CB 0.894 39.377 38.487 -0.006 0.000 0.975 370 N HN 0.326 nan 8.380 nan 0.000 0.451 371 G N -0.026 108.774 108.800 -0.001 0.000 2.179 371 G HA2 -0.295 3.667 3.960 0.002 0.000 0.260 371 G HA3 -0.295 3.667 3.960 0.002 0.000 0.260 371 G C 0.338 175.273 174.900 0.058 0.000 0.977 371 G CA 0.311 45.389 45.100 -0.037 0.000 0.641 371 G HN 0.657 nan 8.290 nan 0.000 0.533 372 A N 0.234 123.103 122.820 0.082 0.000 2.386 372 A HA 0.746 5.067 4.320 0.002 0.000 0.248 372 A C 0.695 178.385 177.584 0.177 0.000 1.082 372 A CA 0.272 52.368 52.037 0.098 0.000 0.789 372 A CB 0.297 19.314 19.000 0.028 0.000 1.025 372 A HN 0.545 nan 8.150 nan 0.000 0.490 373 M N 1.741 121.418 119.600 0.129 0.000 2.216 373 M HA 0.467 4.948 4.480 0.002 0.000 0.356 373 M C -0.273 176.013 176.300 -0.024 0.000 1.205 373 M CA 0.172 55.493 55.300 0.036 0.000 1.122 373 M CB 0.550 33.149 32.600 -0.002 0.000 1.571 373 M HN 0.666 nan 8.290 nan 0.000 0.464 374 I N -0.838 119.703 120.570 -0.048 0.000 2.969 374 I HA 0.620 4.791 4.170 0.002 0.000 0.307 374 I C -0.214 175.929 176.117 0.045 0.000 1.149 374 I CA -0.990 60.300 61.300 -0.017 0.000 1.008 374 I CB 2.286 40.259 38.000 -0.044 0.000 1.232 374 I HN 0.600 nan 8.210 nan 0.000 0.435 375 T N 0.342 114.997 114.554 0.169 0.000 2.851 375 T HA 0.231 4.582 4.350 0.002 0.000 0.298 375 T C -0.151 174.644 174.700 0.159 0.000 0.977 375 T CA -0.644 61.538 62.100 0.138 0.000 1.126 375 T CB 1.005 69.958 68.868 0.143 0.000 0.916 375 T HN 0.739 nan 8.240 nan 0.000 0.529 376 K N 3.772 124.192 120.400 0.033 0.000 2.262 376 K HA 0.311 4.633 4.320 0.002 0.000 0.288 376 K C -0.537 176.025 176.600 -0.063 0.000 1.090 376 K CA -0.502 55.787 56.287 0.004 0.000 0.918 376 K CB -0.067 32.418 32.500 -0.025 0.000 1.139 376 K HN 0.614 nan 8.250 nan 0.000 0.462 377 L N 3.224 124.373 121.223 -0.123 0.000 2.334 377 L HA 0.459 4.800 4.340 0.002 0.000 0.277 377 L C 0.920 177.698 176.870 -0.154 0.000 1.075 377 L CA -0.643 54.069 54.840 -0.213 0.000 0.804 377 L CB 1.568 43.364 42.059 -0.439 0.000 1.174 377 L HN 0.751 nan 8.230 nan 0.000 0.438 378 G N 0.731 109.442 108.800 -0.149 0.000 3.119 378 G HA2 0.650 4.612 3.960 0.002 0.000 0.206 378 G HA3 0.650 4.612 3.960 0.002 0.000 0.206 378 G C -0.771 174.042 174.900 -0.145 0.000 1.313 378 G CA -0.495 44.529 45.100 -0.127 0.000 1.010 378 G HN 0.741 nan 8.290 nan 0.000 0.578 379 A N -1.495 121.237 122.820 -0.145 0.000 2.520 379 A HA 0.500 4.822 4.320 0.002 0.000 0.245 379 A C 1.484 178.973 177.584 -0.158 0.000 1.072 379 A CA 1.477 53.416 52.037 -0.164 0.000 0.761 379 A CB -0.486 18.398 19.000 -0.193 0.000 1.004 379 A HN 2.533 nan 8.150 nan 0.000 0.499 380 G N 0.965 109.672 108.800 -0.155 0.000 2.234 380 G HA2 -0.184 3.777 3.960 0.002 0.000 0.235 380 G HA3 -0.184 3.777 3.960 0.002 0.000 0.235 380 G C 0.042 174.857 174.900 -0.141 0.000 0.997 380 G CA 0.325 45.339 45.100 -0.143 0.000 0.623 380 G HN 0.891 nan 8.290 nan 0.000 0.514 381 L N 0.719 121.845 121.223 -0.161 0.000 2.301 381 L HA 0.861 5.202 4.340 0.002 0.000 0.264 381 L C 0.440 177.171 176.870 -0.230 0.000 1.016 381 L CA -0.354 54.373 54.840 -0.189 0.000 0.821 381 L CB 2.321 44.253 42.059 -0.212 0.000 1.346 381 L HN 0.626 nan 8.230 nan 0.000 0.429 382 S N -0.572 114.966 115.700 -0.271 0.000 2.611 382 S HA 0.606 5.077 4.470 0.002 0.000 0.268 382 S C -1.404 173.007 174.600 -0.315 0.000 1.156 382 S CA -0.846 57.177 58.200 -0.294 0.000 0.817 382 S CB 1.116 64.237 63.200 -0.131 0.000 1.122 382 S HN 0.204 nan 8.310 nan 0.000 0.466 383 F N 2.045 121.978 119.950 -0.028 0.000 2.411 383 F HA 0.478 5.006 4.527 0.002 0.000 0.355 383 F C 0.767 176.554 175.800 -0.021 0.000 1.117 383 F CA -0.606 57.380 58.000 -0.024 0.000 1.139 383 F CB 0.974 39.962 39.000 -0.021 0.000 1.120 383 F HN 0.812 nan 8.300 nan 0.000 0.493 384 D N 1.930 122.446 120.400 0.194 0.000 2.372 384 D HA 0.014 4.656 4.640 0.002 0.000 0.243 384 D C 1.168 177.521 176.300 0.088 0.000 1.121 384 D CA -0.144 53.915 54.000 0.099 0.000 0.898 384 D CB 0.541 41.381 40.800 0.067 0.000 1.202 384 D HN 0.676 nan 8.370 nan 0.000 0.428 385 N N 1.034 119.764 118.700 0.050 0.000 2.586 385 N HA -0.221 4.521 4.740 0.002 0.000 0.191 385 N C 0.819 176.337 175.510 0.013 0.000 1.085 385 N CA 0.267 53.334 53.050 0.028 0.000 0.921 385 N CB 0.036 38.533 38.487 0.018 0.000 0.954 385 N HN 0.151 nan 8.380 nan 0.000 0.448 386 S N -0.579 115.133 115.700 0.021 0.000 2.582 386 S HA 0.294 4.765 4.470 0.002 0.000 0.234 386 S C 1.115 175.718 174.600 0.004 0.000 0.961 386 S CA 0.128 58.333 58.200 0.008 0.000 0.953 386 S CB -0.618 62.590 63.200 0.012 0.000 0.800 386 S HN 0.619 nan 8.310 nan 0.000 0.471 387 G N 0.946 109.748 108.800 0.003 0.000 2.179 387 G HA2 -0.171 3.790 3.960 0.002 0.000 0.257 387 G HA3 -0.171 3.790 3.960 0.002 0.000 0.257 387 G C 0.155 175.101 174.900 0.077 0.000 1.010 387 G CA 0.232 45.309 45.100 -0.038 0.000 0.736 387 G HN 1.092 nan 8.290 nan 0.000 0.513 388 A N -0.555 122.345 122.820 0.135 0.000 2.306 388 A HA 0.817 5.139 4.320 0.002 0.000 0.330 388 A C 0.408 178.112 177.584 0.200 0.000 1.146 388 A CA -0.727 51.395 52.037 0.141 0.000 0.827 388 A CB 0.816 19.857 19.000 0.067 0.000 1.178 388 A HN 0.688 nan 8.150 nan 0.000 0.490 389 I N 2.375 123.019 120.570 0.122 0.000 2.337 389 I HA 0.298 4.469 4.170 0.002 0.000 0.291 389 I C 0.653 176.748 176.117 -0.036 0.000 1.046 389 I CA 0.167 61.465 61.300 -0.003 0.000 1.324 389 I CB 0.739 38.713 38.000 -0.044 0.000 1.409 389 I HN 0.808 nan 8.210 nan 0.000 0.494 390 T N 3.914 118.428 114.554 -0.067 0.000 2.907 390 T HA 0.646 4.997 4.350 0.002 0.000 0.290 390 T C -0.295 174.352 174.700 -0.088 0.000 1.066 390 T CA -0.858 61.208 62.100 -0.057 0.000 1.012 390 T CB 1.809 70.659 68.868 -0.029 0.000 1.184 390 T HN 0.248 nan 8.240 nan 0.000 0.522 391 I N 1.279 121.804 120.570 -0.075 0.000 2.472 391 I HA 0.586 4.758 4.170 0.002 0.000 0.290 391 I C 0.979 177.047 176.117 -0.081 0.000 1.016 391 I CA 0.176 61.424 61.300 -0.086 0.000 1.348 391 I CB 0.835 38.789 38.000 -0.077 0.000 1.417 391 I HN 1.262 nan 8.210 nan 0.000 0.521 392 G N 4.296 113.039 108.800 -0.095 0.000 2.742 392 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 392 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 392 G C -1.344 173.502 174.900 -0.090 0.000 1.220 392 G CA -1.003 44.044 45.100 -0.088 0.000 0.783 392 G HN 0.657 nan 8.290 nan 0.000 0.646 393 N N 0.593 119.237 118.700 -0.093 0.000 2.664 393 N HA 0.323 5.064 4.740 0.002 0.000 0.257 393 N C 0.999 176.467 175.510 -0.071 0.000 1.108 393 N CA -0.701 52.298 53.050 -0.085 0.000 0.822 393 N CB 1.851 40.276 38.487 -0.103 0.000 1.199 393 N HN 0.672 nan 8.380 nan 0.000 0.529 394 K N 0.895 121.269 120.400 -0.044 0.000 2.218 394 K HA -0.148 4.173 4.320 0.002 0.000 0.205 394 K C 0.494 177.083 176.600 -0.019 0.000 1.046 394 K CA 1.450 57.721 56.287 -0.026 0.000 0.933 394 K CB 0.237 32.733 32.500 -0.007 0.000 0.728 394 K HN 0.424 nan 8.250 nan 0.000 0.454 395 N N 0.489 119.176 118.700 -0.022 0.000 1.931 395 N HA -0.080 4.661 4.740 0.002 0.000 0.220 395 N C -0.446 175.045 175.510 -0.032 0.000 1.173 395 N CA 0.026 53.071 53.050 -0.008 0.000 1.066 395 N CB -0.741 37.748 38.487 0.004 0.000 1.410 395 N HN 0.075 nan 8.380 nan 0.000 0.465 396 D N 1.319 121.701 120.400 -0.031 0.000 2.389 396 D HA 0.027 4.668 4.640 0.002 0.000 0.263 396 D C -1.192 175.049 176.300 -0.098 0.000 1.255 396 D CA 0.368 54.339 54.000 -0.048 0.000 0.914 396 D CB -0.027 40.751 40.800 -0.036 0.000 1.116 396 D HN 0.169 nan 8.370 nan 0.000 0.502 397 D N 3.085 123.405 120.400 -0.133 0.000 2.421 397 D HA 0.162 4.803 4.640 0.002 0.000 0.254 397 D C -0.004 176.162 176.300 -0.224 0.000 1.238 397 D CA -0.698 53.193 54.000 -0.182 0.000 0.919 397 D CB 0.895 41.571 40.800 -0.207 0.000 1.152 397 D HN 0.098 nan 8.370 nan 0.000 0.552 398 K N 3.163 123.383 120.400 -0.300 0.000 2.505 398 K HA 0.150 4.472 4.320 0.002 0.000 0.192 398 K C 0.975 177.426 176.600 -0.248 0.000 1.025 398 K CA 0.102 56.061 56.287 -0.547 0.000 1.086 398 K CB 0.307 32.415 32.500 -0.654 0.000 0.840 398 K HN 0.604 nan 8.250 nan 0.000 0.514 399 L N 0.533 121.695 121.223 -0.102 0.000 2.667 399 L HA 0.099 4.440 4.340 0.002 0.000 0.232 399 L C -0.135 176.848 176.870 0.188 0.000 1.138 399 L CA 0.322 55.183 54.840 0.035 0.000 0.921 399 L CB 0.335 42.337 42.059 -0.095 0.000 1.180 399 L HN -0.108 nan 8.230 nan 0.000 0.487 400 T N 1.295 115.871 114.554 0.036 0.000 2.890 400 T HA 0.378 4.729 4.350 0.002 0.000 0.295 400 T C -0.923 173.518 174.700 -0.432 0.000 0.993 400 T CA -0.283 61.701 62.100 -0.193 0.000 0.979 400 T CB 2.373 70.959 68.868 -0.469 0.000 0.967 400 T HN -0.147 nan 8.240 nan 0.000 0.441 401 L N 6.401 127.194 121.223 -0.717 0.000 2.280 401 L HA 0.891 5.232 4.340 0.002 0.000 0.287 401 L C -1.307 175.166 176.870 -0.662 0.000 1.023 401 L CA -0.259 53.951 54.840 -1.050 0.000 0.819 401 L CB 0.235 41.235 42.059 -1.766 0.000 1.212 401 L HN 0.766 nan 8.230 nan 0.000 0.420 402 W N 2.678 123.576 121.300 -0.670 0.000 3.069 402 W HA 0.639 5.301 4.660 0.003 0.000 0.390 402 W C -0.171 176.307 176.519 -0.070 0.000 1.130 402 W CA -0.456 56.711 57.345 -0.298 0.000 1.138 402 W CB 0.145 29.539 29.460 -0.111 0.000 1.497 402 W HN 0.465 nan 8.180 nan 0.000 0.600 403 T N -1.401 113.319 114.554 0.277 0.000 3.134 403 T HA 0.413 4.764 4.350 0.002 0.000 0.260 403 T C 0.462 175.003 174.700 -0.266 0.000 1.027 403 T CA 0.623 62.835 62.100 0.187 0.000 0.913 403 T CB -1.221 67.780 68.868 0.221 0.000 1.046 403 T HN 1.655 nan 8.240 nan 0.000 0.553 404 T N -0.845 113.085 114.554 -1.040 0.000 0.541 404 T HA -0.084 4.267 4.350 0.002 0.000 0.774 404 T C -2.316 171.716 174.700 -1.113 0.000 0.992 404 T CA -0.088 61.154 62.100 -1.430 0.000 4.077 404 T CB -1.578 66.930 68.868 -0.601 0.000 2.303 404 T HN 0.156 nan 8.240 nan 0.000 0.398 405 P HA 0.173 nan 4.420 nan 0.000 0.227 405 P C 0.403 177.503 177.300 -0.333 0.000 1.161 405 P CA 1.503 64.265 63.100 -0.563 0.000 0.788 405 P CB -0.019 31.421 31.700 -0.433 0.000 0.822 406 D N 0.618 120.824 120.400 -0.322 0.000 3.010 406 D HA 0.197 4.838 4.640 0.002 0.000 0.347 406 D C -2.063 174.112 176.300 -0.208 0.000 1.340 406 D CA -2.214 51.657 54.000 -0.215 0.000 0.858 406 D CB -0.026 40.666 40.800 -0.179 0.000 1.111 406 D HN 0.125 nan 8.370 nan 0.000 0.482 407 P HA 0.042 nan 4.420 nan 0.000 0.266 407 P C -0.054 177.184 177.300 -0.103 0.000 1.195 407 P CA -0.057 62.949 63.100 -0.156 0.000 0.768 407 P CB 1.311 32.953 31.700 -0.095 0.000 0.838 408 S N 2.942 118.584 115.700 -0.096 0.000 2.681 408 S HA 0.340 4.811 4.470 0.002 0.000 0.270 408 S C -2.249 172.357 174.600 0.009 0.000 1.209 408 S CA -1.173 56.998 58.200 -0.048 0.000 0.988 408 S CB -0.409 62.760 63.200 -0.052 0.000 1.006 408 S HN 0.410 nan 8.310 nan 0.000 0.558 409 P HA 0.035 nan 4.420 nan 0.000 0.255 409 P C -0.084 177.257 177.300 0.068 0.000 1.173 409 P CA 0.559 63.684 63.100 0.041 0.000 0.780 409 P CB -0.041 31.680 31.700 0.035 0.000 0.758 410 N N 1.657 120.406 118.700 0.082 0.000 2.116 410 N HA 0.067 4.808 4.740 0.002 0.000 0.230 410 N C -0.820 174.736 175.510 0.078 0.000 1.326 410 N CA -0.079 53.036 53.050 0.109 0.000 0.867 410 N CB -0.178 38.402 38.487 0.155 0.000 1.174 410 N HN 0.285 nan 8.380 nan 0.000 0.506 411 C N 0.582 119.908 119.300 0.044 0.000 2.994 411 C HA 0.711 5.172 4.460 0.002 0.000 0.304 411 C C -1.057 173.897 174.990 -0.059 0.000 1.273 411 C CA -0.792 58.203 59.018 -0.038 0.000 1.537 411 C CB 1.606 29.321 27.740 -0.041 0.000 2.001 411 C HN 0.446 nan 8.230 nan 0.000 0.471 412 R N 4.432 124.855 120.500 -0.128 0.000 2.388 412 R HA 0.543 4.884 4.340 0.002 0.000 0.314 412 R C -0.046 176.188 176.300 -0.109 0.000 0.959 412 R CA -0.448 55.595 56.100 -0.095 0.000 0.851 412 R CB 0.678 30.918 30.300 -0.099 0.000 1.168 412 R HN 0.886 nan 8.270 nan 0.000 0.472 413 I N 1.908 122.457 120.570 -0.034 0.000 2.499 413 I HA -0.030 4.141 4.170 0.002 0.000 0.243 413 I C 1.488 177.637 176.117 0.054 0.000 1.085 413 I CA 0.583 61.880 61.300 -0.005 0.000 1.422 413 I CB -0.008 37.996 38.000 0.007 0.000 1.165 413 I HN 0.726 nan 8.210 nan 0.000 0.440 414 H N 0.013 119.071 119.070 -0.019 0.000 2.408 414 H HA 0.211 4.768 4.556 0.002 0.000 0.271 414 H C 0.528 175.852 175.328 -0.006 0.000 0.957 414 H CA 0.489 56.532 56.048 -0.007 0.000 1.170 414 H CB 0.694 30.454 29.762 -0.004 0.000 1.458 414 H HN 0.219 nan 8.280 nan 0.000 0.491 415 S N 0.226 116.014 115.700 0.147 0.000 2.570 415 S HA 0.288 4.759 4.470 0.002 0.000 0.286 415 S C -1.180 173.445 174.600 0.041 0.000 1.099 415 S CA -1.111 57.136 58.200 0.078 0.000 0.913 415 S CB 2.129 65.430 63.200 0.169 0.000 1.085 415 S HN 0.230 nan 8.310 nan 0.000 0.480 416 D N 2.654 123.063 120.400 0.015 0.000 2.703 416 D HA -0.030 4.611 4.640 0.002 0.000 0.225 416 D C 0.337 176.649 176.300 0.020 0.000 1.119 416 D CA 1.155 55.160 54.000 0.007 0.000 0.845 416 D CB -0.196 40.608 40.800 0.006 0.000 1.182 416 D HN 0.665 nan 8.370 nan 0.000 0.493 417 N N 1.651 120.360 118.700 0.016 0.000 2.701 417 N HA -0.218 4.523 4.740 0.002 0.000 0.250 417 N C 0.148 175.677 175.510 0.031 0.000 1.046 417 N CA 1.013 54.079 53.050 0.027 0.000 0.733 417 N CB -0.784 37.723 38.487 0.034 0.000 0.973 417 N HN 0.591 nan 8.380 nan 0.000 0.541 418 D N -1.470 118.949 120.400 0.032 0.000 2.328 418 D HA 0.140 4.781 4.640 0.002 0.000 0.221 418 D C 0.749 177.076 176.300 0.045 0.000 1.072 418 D CA -0.178 53.847 54.000 0.041 0.000 0.850 418 D CB -0.147 40.686 40.800 0.056 0.000 0.922 418 D HN 0.417 nan 8.370 nan 0.000 0.516 419 C N 0.079 119.406 119.300 0.044 0.000 3.171 419 C HA 0.562 5.023 4.460 0.002 0.000 0.336 419 C C -1.574 173.459 174.990 0.073 0.000 1.198 419 C CA -0.978 58.077 59.018 0.061 0.000 1.319 419 C CB 1.170 28.955 27.740 0.075 0.000 1.682 419 C HN 0.086 nan 8.230 nan 0.000 0.497 420 K N 3.264 123.707 120.400 0.072 0.000 2.263 420 K HA 0.490 4.812 4.320 0.002 0.000 0.272 420 K C -1.331 175.355 176.600 0.143 0.000 1.033 420 K CA -0.149 56.182 56.287 0.073 0.000 0.884 420 K CB 1.332 33.840 32.500 0.013 0.000 1.107 420 K HN 0.561 nan 8.250 nan 0.000 0.460 421 F N 2.215 122.152 119.950 -0.022 0.000 2.426 421 F HA 0.264 4.792 4.527 0.002 0.000 0.348 421 F C -0.513 175.282 175.800 -0.008 0.000 1.124 421 F CA -0.443 57.545 58.000 -0.021 0.000 1.008 421 F CB 1.440 40.428 39.000 -0.021 0.000 1.139 421 F HN 0.278 nan 8.300 nan 0.000 0.452 422 T N 7.845 122.115 114.554 -0.472 0.000 2.770 422 T HA 0.609 4.960 4.350 0.002 0.000 0.283 422 T C -1.418 172.963 174.700 -0.531 0.000 0.988 422 T CA -0.414 61.451 62.100 -0.391 0.000 0.957 422 T CB 0.995 69.731 68.868 -0.219 0.000 0.930 422 T HN 0.535 nan 8.240 nan 0.000 0.443 423 L N 4.616 125.655 121.223 -0.307 0.000 2.470 423 L HA 0.725 5.066 4.340 0.002 0.000 0.268 423 L C -1.568 175.440 176.870 0.230 0.000 0.964 423 L CA -0.583 54.208 54.840 -0.081 0.000 0.839 423 L CB 1.904 43.916 42.059 -0.078 0.000 1.276 423 L HN 0.439 nan 8.230 nan 0.000 0.403 424 V N 6.288 126.337 119.914 0.225 0.000 2.407 424 V HA 0.468 4.590 4.120 0.002 0.000 0.291 424 V C -0.337 175.870 176.094 0.188 0.000 1.018 424 V CA -0.478 61.986 62.300 0.274 0.000 0.842 424 V CB 1.589 33.587 31.823 0.292 0.000 0.996 424 V HN 0.594 nan 8.190 nan 0.000 0.426 425 L N 4.388 125.703 121.223 0.154 0.000 2.265 425 L HA 0.554 4.896 4.340 0.002 0.000 0.289 425 L C 0.065 177.021 176.870 0.143 0.000 1.033 425 L CA -0.112 54.821 54.840 0.155 0.000 0.814 425 L CB 1.570 43.775 42.059 0.243 0.000 1.203 425 L HN 0.545 nan 8.230 nan 0.000 0.423 426 T N 2.886 117.497 114.554 0.095 0.000 2.788 426 T HA 0.167 4.518 4.350 0.002 0.000 0.296 426 T C 0.005 174.710 174.700 0.008 0.000 1.009 426 T CA -0.552 61.589 62.100 0.067 0.000 0.949 426 T CB 1.094 69.950 68.868 -0.021 0.000 0.946 426 T HN 0.391 nan 8.240 nan 0.000 0.453 427 K N 2.282 122.684 120.400 0.003 0.000 2.412 427 K HA 0.163 4.484 4.320 0.002 0.000 0.284 427 K C -0.539 175.939 176.600 -0.205 0.000 1.046 427 K CA -0.182 55.944 56.287 -0.269 0.000 0.999 427 K CB 0.050 32.197 32.500 -0.588 0.000 0.941 427 K HN 0.613 nan 8.250 nan 0.000 0.474 428 C N 5.164 124.342 119.300 -0.203 0.000 2.987 428 C HA 0.381 4.842 4.460 0.002 0.000 0.262 428 C C 0.961 175.858 174.990 -0.155 0.000 1.531 428 C CA -0.137 58.787 59.018 -0.156 0.000 1.571 428 C CB -1.018 26.643 27.740 -0.131 0.000 2.381 428 C HN 1.218 nan 8.230 nan 0.000 0.519 429 G N 2.685 111.379 108.800 -0.177 0.000 2.601 429 G HA2 -0.376 3.586 3.960 0.002 0.000 0.306 429 G HA3 -0.376 3.586 3.960 0.002 0.000 0.306 429 G C 1.424 176.233 174.900 -0.152 0.000 1.172 429 G CA 0.864 45.872 45.100 -0.154 0.000 0.966 429 G HN 0.968 nan 8.290 nan 0.000 0.542 430 S N 0.486 116.120 115.700 -0.111 0.000 2.474 430 S HA 0.231 4.703 4.470 0.002 0.000 0.235 430 S C 1.008 175.554 174.600 -0.091 0.000 0.997 430 S CA 1.971 60.118 58.200 -0.088 0.000 0.949 430 S CB 0.064 63.229 63.200 -0.059 0.000 0.766 430 S HN 0.820 nan 8.310 nan 0.000 0.517 431 Q N -0.245 119.478 119.800 -0.128 0.000 2.496 431 Q HA 0.690 5.031 4.340 0.002 0.000 0.286 431 Q C -1.660 174.170 176.000 -0.284 0.000 1.103 431 Q CA -0.933 54.770 55.803 -0.167 0.000 0.813 431 Q CB 2.544 31.212 28.738 -0.116 0.000 1.444 431 Q HN 0.086 nan 8.270 nan 0.000 0.443 432 V N 1.987 121.614 119.914 -0.478 0.000 2.448 432 V HA 0.328 4.449 4.120 0.002 0.000 0.295 432 V C -1.011 174.809 176.094 -0.457 0.000 1.025 432 V CA -0.712 61.264 62.300 -0.541 0.000 0.859 432 V CB 1.586 32.835 31.823 -0.957 0.000 0.988 432 V HN 0.512 nan 8.190 nan 0.000 0.431 433 L N 5.523 126.583 121.223 -0.273 0.000 2.282 433 L HA 0.914 5.255 4.340 0.002 0.000 0.288 433 L C 0.057 176.785 176.870 -0.236 0.000 1.033 433 L CA 0.108 54.809 54.840 -0.232 0.000 0.807 433 L CB 0.946 42.920 42.059 -0.143 0.000 1.209 433 L HN 0.767 nan 8.230 nan 0.000 0.423 434 A N 2.980 125.569 122.820 -0.384 0.000 2.469 434 A HA 0.816 5.137 4.320 0.002 0.000 0.299 434 A C -0.762 176.665 177.584 -0.262 0.000 1.098 434 A CA -0.395 51.428 52.037 -0.357 0.000 0.737 434 A CB 1.804 20.452 19.000 -0.586 0.000 1.312 434 A HN 0.684 nan 8.150 nan 0.000 0.414 435 T N 0.045 114.591 114.554 -0.013 0.000 2.921 435 T HA 0.583 4.934 4.350 0.002 0.000 0.297 435 T C -1.676 173.133 174.700 0.181 0.000 1.013 435 T CA -0.352 61.813 62.100 0.108 0.000 0.990 435 T CB 1.039 69.948 68.868 0.068 0.000 1.023 435 T HN 1.689 nan 8.240 nan 0.000 0.447 436 V N 3.551 123.631 119.914 0.277 0.000 2.876 436 V HA 1.005 5.126 4.120 0.002 0.000 0.312 436 V C -1.163 175.005 176.094 0.123 0.000 1.085 436 V CA -0.168 62.211 62.300 0.132 0.000 0.945 436 V CB 1.716 33.646 31.823 0.178 0.000 1.017 436 V HN 1.370 nan 8.190 nan 0.000 0.428 437 A N 4.366 127.166 122.820 -0.034 0.000 2.566 437 A HA 0.992 5.313 4.320 0.002 0.000 0.297 437 A C -0.891 176.654 177.584 -0.065 0.000 1.059 437 A CA -0.035 51.992 52.037 -0.016 0.000 0.691 437 A CB 1.672 20.647 19.000 -0.043 0.000 1.282 437 A HN 2.207 nan 8.150 nan 0.000 0.401 438 A N 0.756 123.498 122.820 -0.129 0.000 2.414 438 A HA 0.850 5.171 4.320 0.002 0.000 0.306 438 A C -1.569 175.856 177.584 -0.265 0.000 1.054 438 A CA -0.482 51.503 52.037 -0.086 0.000 0.724 438 A CB 1.534 20.537 19.000 0.005 0.000 1.267 438 A HN 2.034 nan 8.150 nan 0.000 0.418 439 L N 1.821 122.980 121.223 -0.106 0.000 2.441 439 L HA 0.760 5.101 4.340 0.002 0.000 0.270 439 L C 0.092 176.961 176.870 -0.002 0.000 0.973 439 L CA -0.091 54.679 54.840 -0.115 0.000 0.842 439 L CB 1.436 43.443 42.059 -0.086 0.000 1.239 439 L HN 1.067 nan 8.230 nan 0.000 0.406 440 A N 3.664 126.507 122.820 0.038 0.000 2.425 440 A HA 0.526 4.847 4.320 0.002 0.000 0.249 440 A C 0.729 178.336 177.584 0.038 0.000 1.084 440 A CA 0.253 52.340 52.037 0.083 0.000 0.781 440 A CB 0.594 19.672 19.000 0.129 0.000 1.019 440 A HN 1.489 nan 8.150 nan 0.000 0.490 441 V N -0.574 119.360 119.914 0.034 0.000 3.398 441 V HA 0.205 4.326 4.120 0.002 0.000 0.298 441 V C 0.947 177.053 176.094 0.020 0.000 1.496 441 V CA 1.072 63.384 62.300 0.020 0.000 1.044 441 V CB -0.009 31.823 31.823 0.015 0.000 0.880 441 V HN 0.588 nan 8.190 nan 0.000 0.443 442 S N 0.455 116.170 115.700 0.025 0.000 2.514 442 S HA 0.703 5.174 4.470 0.002 0.000 0.223 442 S C 0.911 175.518 174.600 0.011 0.000 1.046 442 S CA 0.739 58.950 58.200 0.019 0.000 0.914 442 S CB 0.918 64.132 63.200 0.025 0.000 0.807 442 S HN 1.067 nan 8.310 nan 0.000 0.497 443 G N 1.311 110.119 108.800 0.014 0.000 2.428 443 G HA2 0.422 4.383 3.960 0.002 0.000 0.304 443 G HA3 0.422 4.383 3.960 0.002 0.000 0.304 443 G C -2.238 172.673 174.900 0.018 0.000 1.303 443 G CA -0.640 44.465 45.100 0.007 0.000 0.825 443 G HN 0.258 nan 8.290 nan 0.000 0.484 444 D N -0.734 119.675 120.400 0.015 0.000 2.398 444 D HA 0.352 4.993 4.640 0.002 0.000 0.247 444 D C 1.782 178.099 176.300 0.028 0.000 1.227 444 D CA -0.762 53.256 54.000 0.030 0.000 0.980 444 D CB 0.871 41.690 40.800 0.032 0.000 1.106 444 D HN 0.271 nan 8.370 nan 0.000 0.493 445 L N -0.248 121.006 121.223 0.051 0.000 2.043 445 L HA -0.241 4.100 4.340 0.002 0.000 0.212 445 L C 2.519 179.433 176.870 0.074 0.000 1.075 445 L CA 1.695 56.583 54.840 0.080 0.000 0.752 445 L CB -0.627 41.506 42.059 0.123 0.000 0.891 445 L HN 0.564 nan 8.230 nan 0.000 0.432 446 S N -0.013 115.722 115.700 0.057 0.000 2.359 446 S HA -0.239 4.232 4.470 0.002 0.000 0.223 446 S C 2.058 176.636 174.600 -0.038 0.000 1.039 446 S CA 1.940 60.158 58.200 0.030 0.000 1.042 446 S CB -0.313 62.901 63.200 0.023 0.000 0.915 446 S HN 0.628 nan 8.310 nan 0.000 0.439 447 S N -0.038 115.617 115.700 -0.075 0.000 2.595 447 S HA 0.104 4.576 4.470 0.002 0.000 0.235 447 S C 1.181 175.547 174.600 -0.390 0.000 0.974 447 S CA 0.765 58.854 58.200 -0.184 0.000 0.942 447 S CB -0.423 62.700 63.200 -0.129 0.000 0.766 447 S HN 0.637 nan 8.310 nan 0.000 0.536 448 M N 0.447 119.902 119.600 -0.242 0.000 2.289 448 M HA 0.155 4.636 4.480 0.002 0.000 0.335 448 M C 1.487 177.799 176.300 0.020 0.000 0.961 448 M CA 0.510 55.688 55.300 -0.202 0.000 1.018 448 M CB 1.037 33.611 32.600 -0.042 0.000 1.678 448 M HN 0.532 nan 8.290 nan 0.000 0.589 449 T N -2.737 111.826 114.554 0.016 0.000 3.238 449 T HA 0.684 5.035 4.350 0.002 0.000 0.242 449 T C 1.262 175.996 174.700 0.057 0.000 0.980 449 T CA 0.723 62.858 62.100 0.059 0.000 1.235 449 T CB 0.368 69.268 68.868 0.053 0.000 1.069 449 T HN 0.414 nan 8.240 nan 0.000 0.407 450 G N 0.959 109.779 108.800 0.033 0.000 2.578 450 G HA2 -0.230 3.732 3.960 0.002 0.000 0.232 450 G HA3 -0.230 3.732 3.960 0.002 0.000 0.232 450 G C 0.799 175.701 174.900 0.004 0.000 1.176 450 G CA 0.374 45.490 45.100 0.028 0.000 0.968 450 G HN 0.533 nan 8.290 nan 0.000 0.583 451 T N 1.119 115.667 114.554 -0.009 0.000 3.035 451 T HA 0.254 4.606 4.350 0.002 0.000 0.268 451 T C 1.240 175.904 174.700 -0.059 0.000 1.109 451 T CA 1.254 63.337 62.100 -0.029 0.000 1.119 451 T CB -0.155 68.695 68.868 -0.030 0.000 0.900 451 T HN 0.778 nan 8.240 nan 0.000 0.503 452 V N 1.675 121.547 119.914 -0.069 0.000 2.583 452 V HA 0.541 4.662 4.120 0.002 0.000 0.287 452 V C 0.540 176.511 176.094 -0.206 0.000 1.051 452 V CA -0.914 61.308 62.300 -0.131 0.000 1.010 452 V CB 0.882 32.638 31.823 -0.113 0.000 0.988 452 V HN 0.276 nan 8.190 nan 0.000 0.478 453 A N 4.143 126.739 122.820 -0.373 0.000 3.249 453 A HA 0.696 5.017 4.320 0.002 0.000 0.297 453 A C 0.346 177.131 177.584 -1.331 0.000 1.302 453 A CA 0.177 51.767 52.037 -0.745 0.000 1.074 453 A CB -0.241 18.350 19.000 -0.682 0.000 1.132 453 A HN 1.172 nan 8.150 nan 0.000 0.575 454 S N -1.244 113.889 115.700 -0.945 0.000 2.595 454 S HA 0.659 5.131 4.470 0.002 0.000 0.270 454 S C -1.367 173.082 174.600 -0.252 0.000 1.145 454 S CA -0.616 57.133 58.200 -0.751 0.000 0.825 454 S CB 1.319 64.280 63.200 -0.397 0.000 1.107 454 S HN 0.625 nan 8.310 nan 0.000 0.461 455 V N 1.404 121.305 119.914 -0.022 0.000 2.656 455 V HA 0.813 4.934 4.120 0.002 0.000 0.307 455 V C -0.522 175.688 176.094 0.193 0.000 1.051 455 V CA -0.378 61.932 62.300 0.016 0.000 0.893 455 V CB 2.039 33.679 31.823 -0.305 0.000 0.999 455 V HN 1.001 nan 8.190 nan 0.000 0.426 456 S N 4.819 120.616 115.700 0.160 0.000 2.557 456 S HA 0.727 5.198 4.470 0.002 0.000 0.291 456 S C -0.835 173.904 174.600 0.232 0.000 1.116 456 S CA -0.408 57.926 58.200 0.224 0.000 0.992 456 S CB 1.427 64.728 63.200 0.169 0.000 1.028 456 S HN 0.540 nan 8.310 nan 0.000 0.484 457 I N 4.435 125.147 120.570 0.237 0.000 2.447 457 I HA 0.500 4.672 4.170 0.002 0.000 0.287 457 I C -1.397 174.771 176.117 0.086 0.000 1.023 457 I CA -0.779 60.493 61.300 -0.046 0.000 1.083 457 I CB 1.275 39.130 38.000 -0.241 0.000 1.245 457 I HN 0.600 nan 8.210 nan 0.000 0.434 458 F N 5.958 125.849 119.950 -0.098 0.000 2.563 458 F HA 0.794 5.322 4.527 0.002 0.000 0.316 458 F C -1.451 174.245 175.800 -0.174 0.000 1.076 458 F CA -1.241 56.699 58.000 -0.101 0.000 0.921 458 F CB 1.033 39.962 39.000 -0.118 0.000 1.209 458 F HN 0.063 nan 8.300 nan 0.000 0.462 459 L N 3.585 124.776 121.223 -0.053 0.000 2.356 459 L HA 0.700 5.041 4.340 0.002 0.000 0.277 459 L C -0.597 175.965 176.870 -0.513 0.000 0.996 459 L CA -0.823 53.789 54.840 -0.380 0.000 0.822 459 L CB 1.957 43.784 42.059 -0.387 0.000 1.256 459 L HN 0.597 nan 8.230 nan 0.000 0.413 460 R N 2.356 122.513 120.500 -0.572 0.000 2.562 460 R HA 0.742 5.083 4.340 0.002 0.000 0.298 460 R C -1.446 174.555 176.300 -0.498 0.000 0.961 460 R CA -0.398 55.477 56.100 -0.373 0.000 0.881 460 R CB 1.457 31.693 30.300 -0.107 0.000 1.159 460 R HN 0.227 nan 8.270 nan 0.000 0.450 461 F N 0.769 120.832 119.950 0.188 0.000 2.565 461 F HA 0.299 4.828 4.527 0.002 0.000 0.313 461 F C 0.329 176.272 175.800 0.238 0.000 1.091 461 F CA -1.381 56.770 58.000 0.252 0.000 0.915 461 F CB 1.447 40.662 39.000 0.359 0.000 1.208 461 F HN 0.543 nan 8.300 nan 0.000 0.453 462 D N 0.360 121.002 120.400 0.404 0.000 2.398 462 D HA 0.048 4.690 4.640 0.002 0.000 0.264 462 D C 1.103 177.601 176.300 0.330 0.000 1.263 462 D CA -0.393 53.769 54.000 0.270 0.000 1.037 462 D CB 0.297 41.217 40.800 0.200 0.000 1.101 462 D HN 0.506 nan 8.370 nan 0.000 0.551 463 Q N -0.466 119.467 119.800 0.222 0.000 2.500 463 Q HA -0.126 4.216 4.340 0.002 0.000 0.213 463 Q C 0.001 176.212 176.000 0.351 0.000 0.974 463 Q CA 1.030 56.984 55.803 0.251 0.000 0.918 463 Q CB -0.510 28.307 28.738 0.132 0.000 0.980 463 Q HN 0.420 nan 8.270 nan 0.000 0.505 464 N N 0.139 119.027 118.700 0.314 0.000 2.205 464 N HA 0.143 4.884 4.740 0.002 0.000 0.201 464 N C 0.533 176.227 175.510 0.307 0.000 1.128 464 N CA 0.846 54.063 53.050 0.279 0.000 0.867 464 N CB 1.174 39.799 38.487 0.229 0.000 0.996 464 N HN 0.505 nan 8.380 nan 0.000 0.503 465 G N 0.295 109.317 108.800 0.370 0.000 2.157 465 G HA2 -0.250 3.711 3.960 0.002 0.000 0.248 465 G HA3 -0.250 3.711 3.960 0.002 0.000 0.248 465 G C -0.073 175.139 174.900 0.521 0.000 0.979 465 G CA 0.054 45.324 45.100 0.285 0.000 0.650 465 G HN 0.154 nan 8.290 nan 0.000 0.529 466 V N 1.618 121.853 119.914 0.535 0.000 2.498 466 V HA 0.519 4.640 4.120 0.002 0.000 0.279 466 V C 1.097 177.513 176.094 0.537 0.000 1.048 466 V CA -0.622 61.944 62.300 0.442 0.000 0.967 466 V CB 1.498 33.415 31.823 0.158 0.000 0.988 466 V HN 0.469 nan 8.190 nan 0.000 0.473 467 L N 6.650 128.220 121.223 0.580 0.000 2.540 467 L HA 0.154 4.496 4.340 0.002 0.000 0.276 467 L C 0.179 177.116 176.870 0.112 0.000 1.212 467 L CA 1.134 56.169 54.840 0.325 0.000 0.893 467 L CB 0.218 42.401 42.059 0.206 0.000 1.138 467 L HN 0.593 nan 8.230 nan 0.000 0.491 468 M N 3.534 123.139 119.600 0.008 0.000 2.444 468 M HA 0.242 4.723 4.480 0.002 0.000 0.319 468 M C 1.222 177.504 176.300 -0.030 0.000 1.183 468 M CA -0.670 54.634 55.300 0.007 0.000 1.032 468 M CB 1.221 33.829 32.600 0.014 0.000 1.569 468 M HN 0.570 nan 8.290 nan 0.000 0.468 469 E N 1.571 121.764 120.200 -0.012 0.000 2.147 469 E HA -0.183 4.169 4.350 0.002 0.000 0.199 469 E C 0.399 176.986 176.600 -0.022 0.000 1.005 469 E CA 1.266 57.654 56.400 -0.020 0.000 0.810 469 E CB -0.443 29.251 29.700 -0.009 0.000 0.736 469 E HN 0.645 nan 8.360 nan 0.000 0.460 470 N N 1.267 119.967 118.700 -0.000 0.000 3.254 470 N HA 0.020 4.761 4.740 0.002 0.000 0.308 470 N C -0.842 174.725 175.510 0.095 0.000 1.281 470 N CA 0.108 53.190 53.050 0.053 0.000 1.212 470 N CB 0.341 38.861 38.487 0.055 0.000 1.478 470 N HN -0.236 nan 8.380 nan 0.000 0.548 471 S N -0.808 114.858 115.700 -0.056 0.000 2.595 471 S HA 0.345 4.816 4.470 0.002 0.000 0.281 471 S C 0.632 174.918 174.600 -0.524 0.000 1.117 471 S CA -0.780 57.263 58.200 -0.262 0.000 0.873 471 S CB 1.891 64.915 63.200 -0.294 0.000 1.108 471 S HN 0.275 nan 8.310 nan 0.000 0.477 472 S N 0.635 115.768 115.700 -0.946 0.000 2.387 472 S HA 0.014 4.485 4.470 0.002 0.000 0.226 472 S C 0.671 175.006 174.600 -0.440 0.000 1.026 472 S CA 0.469 58.198 58.200 -0.784 0.000 0.972 472 S CB -0.259 62.378 63.200 -0.938 0.000 0.814 472 S HN 0.546 nan 8.310 nan 0.000 0.477 473 L N 2.757 123.739 121.223 -0.402 0.000 2.380 473 L HA 0.290 4.631 4.340 0.002 0.000 0.273 473 L C -0.021 176.776 176.870 -0.123 0.000 1.138 473 L CA -0.077 54.635 54.840 -0.213 0.000 0.832 473 L CB 0.300 42.250 42.059 -0.183 0.000 1.124 473 L HN -0.100 nan 8.230 nan 0.000 0.454 474 K N 3.372 123.762 120.400 -0.016 0.000 2.258 474 K HA 0.054 4.375 4.320 0.002 0.000 0.264 474 K C 0.747 177.395 176.600 0.080 0.000 1.007 474 K CA 0.043 56.347 56.287 0.028 0.000 0.941 474 K CB 0.867 33.413 32.500 0.076 0.000 0.966 474 K HN 0.630 nan 8.250 nan 0.000 0.480 475 K N 1.200 121.643 120.400 0.072 0.000 2.167 475 K HA -0.129 4.192 4.320 0.002 0.000 0.203 475 K C 1.770 178.465 176.600 0.158 0.000 1.052 475 K CA 1.024 57.380 56.287 0.115 0.000 0.956 475 K CB -0.010 32.519 32.500 0.048 0.000 0.735 475 K HN 0.599 nan 8.250 nan 0.000 0.451 476 H N -1.157 117.876 119.070 -0.062 0.000 2.265 476 H HA -0.204 4.352 4.556 0.002 0.000 0.293 476 H C 0.288 175.401 175.328 -0.358 0.000 1.089 476 H CA 1.766 57.645 56.048 -0.282 0.000 1.244 476 H CB 0.132 29.611 29.762 -0.472 0.000 1.355 476 H HN 0.186 nan 8.280 nan 0.000 0.485 477 Y N -0.703 119.690 120.300 0.154 0.000 2.833 477 Y HA 0.112 4.663 4.550 0.001 0.000 0.339 477 Y C -0.507 175.545 175.900 0.253 0.000 1.032 477 Y CA -0.381 57.768 58.100 0.082 0.000 1.450 477 Y CB -0.080 38.364 38.460 -0.027 0.000 1.296 477 Y HN 0.314 nan 8.280 nan 0.000 0.535 478 W N 2.609 124.019 121.300 0.183 0.000 2.413 478 W HA 0.466 5.127 4.660 0.002 0.000 0.308 478 W C -1.524 175.120 176.519 0.209 0.000 0.997 478 W CA -0.377 57.094 57.345 0.211 0.000 1.447 478 W CB 0.910 30.502 29.460 0.219 0.000 1.263 478 W HN 0.145 nan 8.180 nan 0.000 0.416 479 N N 2.782 121.384 118.700 -0.164 0.000 3.179 479 N HA 0.359 5.101 4.740 0.002 0.000 0.250 479 N C -1.254 174.015 175.510 -0.402 0.000 1.507 479 N CA -0.552 52.358 53.050 -0.234 0.000 0.883 479 N CB 0.867 39.381 38.487 0.045 0.000 1.435 479 N HN 0.029 nan 8.380 nan 0.000 0.532 480 F N 1.460 121.288 119.950 -0.204 0.000 2.545 480 F HA 0.264 4.792 4.527 0.002 0.000 0.348 480 F C 1.784 177.425 175.800 -0.265 0.000 1.163 480 F CA 0.076 57.879 58.000 -0.329 0.000 1.331 480 F CB 0.295 39.157 39.000 -0.231 0.000 1.138 480 F HN 0.233 nan 8.300 nan 0.000 0.602 481 R N 2.068 122.392 120.500 -0.292 0.000 2.641 481 R HA 0.153 4.494 4.340 0.002 0.000 0.269 481 R C -0.668 175.573 176.300 -0.098 0.000 1.074 481 R CA -0.093 55.755 56.100 -0.421 0.000 1.133 481 R CB 0.250 29.931 30.300 -1.030 0.000 1.029 481 R HN 0.922 nan 8.270 nan 0.000 0.488 482 N N 2.699 121.431 118.700 0.053 0.000 2.701 482 N HA 0.177 4.918 4.740 0.002 0.000 0.258 482 N C -0.274 175.310 175.510 0.124 0.000 1.262 482 N CA 0.271 53.363 53.050 0.070 0.000 0.780 482 N CB 0.900 39.445 38.487 0.097 0.000 1.380 482 N HN 0.949 nan 8.380 nan 0.000 0.548 483 G N 3.021 111.874 108.800 0.087 0.000 2.561 483 G HA2 -0.346 3.616 3.960 0.002 0.000 0.289 483 G HA3 -0.346 3.616 3.960 0.002 0.000 0.289 483 G C 0.075 175.120 174.900 0.241 0.000 1.169 483 G CA 0.082 45.252 45.100 0.116 0.000 0.980 483 G HN 0.607 nan 8.290 nan 0.000 0.550 484 N N 1.419 120.249 118.700 0.217 0.000 2.273 484 N HA 0.391 5.133 4.740 0.002 0.000 0.231 484 N C 0.293 175.898 175.510 0.158 0.000 1.134 484 N CA 0.902 54.093 53.050 0.236 0.000 0.856 484 N CB 0.965 39.496 38.487 0.073 0.000 1.068 484 N HN 0.539 nan 8.380 nan 0.000 0.510 485 S N -0.727 115.137 115.700 0.275 0.000 3.132 485 S HA 0.568 5.039 4.470 0.002 0.000 0.322 485 S C -0.474 174.356 174.600 0.384 0.000 1.124 485 S CA -0.327 57.989 58.200 0.193 0.000 0.906 485 S CB 0.913 64.168 63.200 0.093 0.000 1.349 485 S HN 0.201 nan 8.310 nan 0.000 0.686 486 T N 0.154 114.881 114.554 0.288 0.000 2.940 486 T HA 0.571 4.923 4.350 0.002 0.000 0.288 486 T C -0.367 174.453 174.700 0.200 0.000 1.045 486 T CA -0.741 61.537 62.100 0.297 0.000 1.018 486 T CB 0.605 69.656 68.868 0.304 0.000 1.151 486 T HN 0.530 nan 8.240 nan 0.000 0.529 487 N N -0.232 118.574 118.700 0.176 0.000 2.454 487 N HA 0.395 5.136 4.740 0.002 0.000 0.254 487 N C 1.325 176.918 175.510 0.139 0.000 1.228 487 N CA 0.566 53.707 53.050 0.151 0.000 0.900 487 N CB 0.666 39.265 38.487 0.186 0.000 1.089 487 N HN 0.795 nan 8.380 nan 0.000 0.449 488 A N 2.642 125.533 122.820 0.118 0.000 1.930 488 A HA -0.092 4.229 4.320 0.002 0.000 0.217 488 A C 0.849 178.494 177.584 0.101 0.000 1.175 488 A CA 1.089 53.192 52.037 0.109 0.000 0.627 488 A CB -0.349 18.706 19.000 0.092 0.000 0.815 488 A HN 0.753 nan 8.150 nan 0.000 0.443 489 N N 0.305 119.066 118.700 0.101 0.000 2.434 489 N HA 0.413 5.154 4.740 0.002 0.000 0.272 489 N C -3.093 172.479 175.510 0.104 0.000 1.040 489 N CA -2.011 51.093 53.050 0.092 0.000 0.956 489 N CB 0.860 39.401 38.487 0.089 0.000 1.108 489 N HN -0.044 nan 8.380 nan 0.000 0.481 490 P HA 0.002 nan 4.420 nan 0.000 0.264 490 P C -0.831 176.488 177.300 0.032 0.000 1.193 490 P CA 0.180 63.282 63.100 0.004 0.000 0.763 490 P CB -0.056 31.615 31.700 -0.049 0.000 0.810 491 Y N 0.779 121.094 120.300 0.025 0.000 2.385 491 Y HA 0.284 4.835 4.550 0.002 0.000 0.346 491 Y C 1.324 177.283 175.900 0.098 0.000 1.270 491 Y CA 0.163 58.315 58.100 0.087 0.000 1.472 491 Y CB -0.363 38.041 38.460 -0.093 0.000 1.354 491 Y HN 0.465 nan 8.280 nan 0.000 0.611 492 T N -2.436 112.352 114.554 0.390 0.000 3.043 492 T HA 0.277 4.628 4.350 0.002 0.000 0.272 492 T C -0.163 174.750 174.700 0.355 0.000 0.990 492 T CA -0.104 62.149 62.100 0.254 0.000 0.897 492 T CB -0.249 68.719 68.868 0.167 0.000 1.111 492 T HN 0.749 nan 8.240 nan 0.000 0.529 493 N N 0.140 119.155 118.700 0.525 0.000 2.554 493 N HA 0.490 5.231 4.740 0.002 0.000 0.271 493 N C -1.412 174.284 175.510 0.311 0.000 1.081 493 N CA -0.004 53.270 53.050 0.373 0.000 0.994 493 N CB 1.831 40.460 38.487 0.237 0.000 1.641 493 N HN 0.193 nan 8.380 nan 0.000 0.511 494 A N 2.880 125.810 122.820 0.184 0.000 2.568 494 A HA 0.253 4.575 4.320 0.002 0.000 0.287 494 A C 1.257 178.910 177.584 0.115 0.000 0.967 494 A CA -0.067 52.045 52.037 0.126 0.000 1.004 494 A CB -0.136 18.635 19.000 -0.381 0.000 1.233 494 A HN 0.368 nan 8.150 nan 0.000 0.513 495 V N 0.176 120.121 119.914 0.052 0.000 2.439 495 V HA -0.270 3.851 4.120 0.002 0.000 0.253 495 V C 2.607 178.626 176.094 -0.124 0.000 1.074 495 V CA 2.566 64.819 62.300 -0.079 0.000 1.076 495 V CB -0.780 31.042 31.823 -0.003 0.000 0.664 495 V HN 0.661 nan 8.190 nan 0.000 0.461 496 G N -1.946 106.792 108.800 -0.104 0.000 2.679 496 G HA2 -0.137 3.824 3.960 0.002 0.000 0.212 496 G HA3 -0.137 3.824 3.960 0.002 0.000 0.212 496 G C 1.135 175.805 174.900 -0.384 0.000 1.137 496 G CA 0.213 45.163 45.100 -0.251 0.000 0.787 496 G HN 0.538 nan 8.290 nan 0.000 0.534 497 F N -0.203 119.683 119.950 -0.107 0.000 2.717 497 F HA 0.429 4.957 4.527 0.003 0.000 0.297 497 F C 1.396 177.218 175.800 0.037 0.000 1.113 497 F CA -0.331 57.635 58.000 -0.057 0.000 1.319 497 F CB 0.188 39.125 39.000 -0.105 0.000 1.097 497 F HN -0.069 nan 8.300 nan 0.000 0.595 498 M N 1.403 121.005 119.600 0.003 0.000 2.240 498 M HA 0.192 4.674 4.480 0.002 0.000 0.333 498 M C -2.371 174.010 176.300 0.135 0.000 1.110 498 M CA -2.275 52.942 55.300 -0.139 0.000 1.173 498 M CB -0.463 31.604 32.600 -0.889 0.000 1.458 498 M HN -0.272 nan 8.290 nan 0.000 0.458 499 P HA 0.054 nan 4.420 nan 0.000 0.276 499 P C -0.181 177.382 177.300 0.440 0.000 1.243 499 P CA -0.236 63.075 63.100 0.351 0.000 0.768 499 P CB 0.198 31.949 31.700 0.085 0.000 0.856 500 N N 3.666 122.617 118.700 0.418 0.000 2.365 500 N HA -0.057 4.684 4.740 0.002 0.000 0.265 500 N C 1.039 176.652 175.510 0.170 0.000 1.288 500 N CA 0.427 53.592 53.050 0.191 0.000 0.869 500 N CB 0.374 38.864 38.487 0.005 0.000 1.071 500 N HN 0.401 nan 8.380 nan 0.000 0.480 501 L N 4.097 125.454 121.223 0.224 0.000 2.201 501 L HA -0.153 4.188 4.340 0.002 0.000 0.212 501 L C 2.147 179.050 176.870 0.054 0.000 1.105 501 L CA 0.750 55.691 54.840 0.168 0.000 0.775 501 L CB -0.065 42.088 42.059 0.157 0.000 0.913 501 L HN 0.614 nan 8.230 nan 0.000 0.440 502 L N -0.767 120.459 121.223 0.005 0.000 2.109 502 L HA -0.129 4.212 4.340 0.002 0.000 0.207 502 L C 2.761 179.566 176.870 -0.107 0.000 1.086 502 L CA 1.084 55.903 54.840 -0.036 0.000 0.760 502 L CB -0.613 41.425 42.059 -0.035 0.000 0.910 502 L HN 0.228 nan 8.230 nan 0.000 0.437 503 A N -0.940 121.726 122.820 -0.256 0.000 1.970 503 A HA -0.077 4.245 4.320 0.002 0.000 0.216 503 A C 0.282 177.571 177.584 -0.492 0.000 1.170 503 A CA 0.852 52.589 52.037 -0.501 0.000 0.645 503 A CB -0.139 18.321 19.000 -0.900 0.000 0.816 503 A HN 0.407 nan 8.150 nan 0.000 0.447 504 Y N -0.436 119.905 120.300 0.069 0.000 2.748 504 Y HA 0.419 4.970 4.550 0.002 0.000 0.359 504 Y C -2.896 173.033 175.900 0.048 0.000 1.030 504 Y CA -3.981 54.149 58.100 0.052 0.000 1.169 504 Y CB -0.139 38.353 38.460 0.053 0.000 1.127 504 Y HN 0.074 nan 8.280 nan 0.000 0.644 505 P HA 0.010 nan 4.420 nan 0.000 0.271 505 P C -0.118 177.222 177.300 0.067 0.000 1.233 505 P CA -0.495 62.649 63.100 0.074 0.000 0.789 505 P CB 0.939 32.663 31.700 0.040 0.000 0.951 506 K N 0.860 121.280 120.400 0.034 0.000 2.276 506 K HA 0.450 4.771 4.320 0.002 0.000 0.283 506 K C -0.478 176.123 176.600 0.002 0.000 1.044 506 K CA 0.005 56.299 56.287 0.012 0.000 0.944 506 K CB 0.152 32.644 32.500 -0.014 0.000 1.012 506 K HN 0.471 nan 8.250 nan 0.000 0.472 507 T N 1.201 115.751 114.554 -0.006 0.000 2.830 507 T HA 0.018 4.369 4.350 0.002 0.000 0.322 507 T C -0.392 174.293 174.700 -0.026 0.000 1.501 507 T CA -0.679 61.413 62.100 -0.013 0.000 1.036 507 T CB 1.583 70.449 68.868 -0.003 0.000 1.379 507 T HN 0.730 nan 8.240 nan 0.000 0.493 508 Q N 1.582 121.365 119.800 -0.028 0.000 2.392 508 Q HA 0.195 4.536 4.340 0.002 0.000 0.203 508 Q C 0.346 176.325 176.000 -0.036 0.000 0.917 508 Q CA 0.200 55.981 55.803 -0.037 0.000 0.939 508 Q CB 0.206 28.923 28.738 -0.035 0.000 1.063 508 Q HN 0.524 nan 8.270 nan 0.000 0.516 509 S N 0.883 116.567 115.700 -0.027 0.000 2.489 509 S HA 0.228 4.700 4.470 0.002 0.000 0.291 509 S C -0.125 174.460 174.600 -0.025 0.000 1.151 509 S CA -0.502 57.683 58.200 -0.024 0.000 1.082 509 S CB 1.056 64.246 63.200 -0.015 0.000 1.019 509 S HN 0.167 nan 8.310 nan 0.000 0.492 510 Q N 3.710 123.492 119.800 -0.030 0.000 2.815 510 Q HA 0.126 4.467 4.340 0.002 0.000 0.235 510 Q C -0.266 175.723 176.000 -0.019 0.000 1.354 510 Q CA 0.190 55.974 55.803 -0.033 0.000 0.953 510 Q CB -0.476 28.238 28.738 -0.041 0.000 1.613 510 Q HN 0.638 nan 8.270 nan 0.000 0.572 511 T N 0.900 115.450 114.554 -0.006 0.000 2.752 511 T HA 0.219 4.570 4.350 0.002 0.000 0.295 511 T C 1.530 176.238 174.700 0.014 0.000 0.923 511 T CA 0.157 62.263 62.100 0.010 0.000 1.112 511 T CB 1.326 70.211 68.868 0.028 0.000 0.884 511 T HN 0.506 nan 8.240 nan 0.000 0.525 512 A N 4.226 127.053 122.820 0.012 0.000 1.940 512 A HA -0.239 4.083 4.320 0.002 0.000 0.221 512 A C 2.231 179.835 177.584 0.034 0.000 1.190 512 A CA 2.077 54.122 52.037 0.013 0.000 0.647 512 A CB -0.592 18.418 19.000 0.015 0.000 0.821 512 A HN 0.826 nan 8.150 nan 0.000 0.457 513 K N -0.530 119.910 120.400 0.066 0.000 2.211 513 K HA -0.188 4.134 4.320 0.002 0.000 0.204 513 K C 1.318 178.020 176.600 0.171 0.000 1.047 513 K CA 1.670 58.032 56.287 0.124 0.000 0.935 513 K CB -0.240 32.341 32.500 0.135 0.000 0.728 513 K HN 0.524 nan 8.250 nan 0.000 0.452 514 N N 0.595 119.364 118.700 0.115 0.000 2.512 514 N HA -0.034 4.708 4.740 0.002 0.000 0.183 514 N C -0.436 175.004 175.510 -0.116 0.000 1.073 514 N CA 0.479 53.555 53.050 0.044 0.000 0.911 514 N CB 0.129 38.634 38.487 0.030 0.000 0.964 514 N HN 0.198 nan 8.380 nan 0.000 0.447 515 N N 0.113 118.767 118.700 -0.077 0.000 2.404 515 N HA 0.414 5.155 4.740 0.002 0.000 0.297 515 N C -0.851 174.604 175.510 -0.092 0.000 1.163 515 N CA -0.387 52.589 53.050 -0.124 0.000 0.864 515 N CB 2.161 40.586 38.487 -0.103 0.000 1.247 515 N HN -0.103 nan 8.380 nan 0.000 0.510 516 I N 1.224 121.716 120.570 -0.131 0.000 2.478 516 I HA 0.310 4.481 4.170 0.002 0.000 0.287 516 I C -0.950 175.103 176.117 -0.107 0.000 1.042 516 I CA -0.818 60.443 61.300 -0.065 0.000 1.067 516 I CB 2.094 40.071 38.000 -0.038 0.000 1.233 516 I HN 0.012 nan 8.210 nan 0.000 0.431 517 V N 4.603 124.485 119.914 -0.053 0.000 2.483 517 V HA 0.588 4.709 4.120 0.002 0.000 0.297 517 V C -0.335 175.736 176.094 -0.038 0.000 1.027 517 V CA -0.369 61.882 62.300 -0.082 0.000 0.855 517 V CB 1.690 33.473 31.823 -0.066 0.000 0.995 517 V HN 0.791 nan 8.190 nan 0.000 0.424 518 S N 2.900 118.549 115.700 -0.086 0.000 2.595 518 S HA 0.557 5.028 4.470 0.002 0.000 0.281 518 S C -0.838 173.715 174.600 -0.080 0.000 1.117 518 S CA -0.789 57.395 58.200 -0.028 0.000 0.873 518 S CB 2.103 65.348 63.200 0.075 0.000 1.108 518 S HN 0.818 nan 8.310 nan 0.000 0.477 519 Q N 1.987 121.755 119.800 -0.054 0.000 2.314 519 Q HA 0.550 4.891 4.340 0.002 0.000 0.257 519 Q C -0.385 175.449 176.000 -0.276 0.000 0.975 519 Q CA -0.558 55.156 55.803 -0.148 0.000 0.933 519 Q CB 0.440 29.099 28.738 -0.132 0.000 1.195 519 Q HN 0.627 nan 8.270 nan 0.000 0.426 520 V N 1.650 121.386 119.914 -0.297 0.000 3.234 520 V HA 0.642 4.763 4.120 0.002 0.000 0.317 520 V C -1.233 174.518 176.094 -0.572 0.000 1.147 520 V CA -0.910 61.224 62.300 -0.275 0.000 1.037 520 V CB 1.187 33.024 31.823 0.023 0.000 1.148 520 V HN 0.723 nan 8.190 nan 0.000 0.455 521 Y N 0.512 120.847 120.300 0.058 0.000 2.361 521 Y HA 0.643 5.194 4.550 0.002 0.000 0.337 521 Y C -0.279 175.547 175.900 -0.123 0.000 0.965 521 Y CA -0.882 57.208 58.100 -0.017 0.000 1.091 521 Y CB 1.804 40.265 38.460 0.002 0.000 1.182 521 Y HN 0.720 nan 8.280 nan 0.000 0.450 522 L N 4.709 125.846 121.223 -0.143 0.000 2.462 522 L HA 0.160 4.502 4.340 0.002 0.000 0.272 522 L C 0.511 177.245 176.870 -0.227 0.000 1.166 522 L CA 0.623 55.230 54.840 -0.387 0.000 0.880 522 L CB -0.774 40.856 42.059 -0.715 0.000 1.142 522 L HN 0.863 nan 8.230 nan 0.000 0.473 523 H N 2.946 121.882 119.070 -0.223 0.000 2.921 523 H HA -0.188 4.369 4.556 0.002 0.000 0.281 523 H C 1.225 176.499 175.328 -0.090 0.000 1.165 523 H CA 0.640 56.591 56.048 -0.162 0.000 1.151 523 H CB -1.405 28.262 29.762 -0.158 0.000 1.311 523 H HN 1.175 nan 8.280 nan 0.000 0.361 524 G N 0.804 109.637 108.800 0.055 0.000 2.225 524 G HA2 -0.329 3.632 3.960 0.002 0.000 0.267 524 G HA3 -0.329 3.632 3.960 0.002 0.000 0.267 524 G C -0.281 174.633 174.900 0.023 0.000 1.024 524 G CA 0.558 45.700 45.100 0.071 0.000 0.784 524 G HN 0.643 nan 8.290 nan 0.000 0.507 525 D N 0.147 120.570 120.400 0.037 0.000 2.274 525 D HA 0.303 4.944 4.640 0.002 0.000 0.239 525 D C 1.707 177.987 176.300 -0.034 0.000 1.104 525 D CA -0.451 53.543 54.000 -0.010 0.000 0.840 525 D CB 0.709 41.516 40.800 0.013 0.000 1.100 525 D HN 0.440 nan 8.370 nan 0.000 0.477 526 K N 1.050 121.342 120.400 -0.179 0.000 2.360 526 K HA -0.129 4.192 4.320 0.002 0.000 0.201 526 K C 1.212 177.819 176.600 0.011 0.000 1.046 526 K CA 1.380 57.488 56.287 -0.297 0.000 0.945 526 K CB -0.297 32.030 32.500 -0.288 0.000 0.750 526 K HN 0.341 nan 8.250 nan 0.000 0.464 527 T N -1.399 113.188 114.554 0.054 0.000 3.129 527 T HA 0.129 4.480 4.350 0.002 0.000 0.251 527 T C 0.627 175.445 174.700 0.197 0.000 1.117 527 T CA -0.173 61.997 62.100 0.116 0.000 1.034 527 T CB 0.002 68.921 68.868 0.086 0.000 0.968 527 T HN 0.207 nan 8.240 nan 0.000 0.526 528 K N 2.706 123.217 120.400 0.184 0.000 3.122 528 K HA 0.293 4.614 4.320 0.002 0.000 0.193 528 K C -2.831 173.834 176.600 0.108 0.000 1.141 528 K CA -1.941 54.413 56.287 0.111 0.000 0.975 528 K CB 0.984 33.331 32.500 -0.257 0.000 1.173 528 K HN 0.329 nan 8.250 nan 0.000 0.546 529 P HA 0.048 nan 4.420 nan 0.000 0.269 529 P C -0.422 176.970 177.300 0.153 0.000 1.209 529 P CA 0.167 63.354 63.100 0.145 0.000 0.776 529 P CB 0.945 32.757 31.700 0.186 0.000 0.876 530 M N 1.919 121.546 119.600 0.045 0.000 2.631 530 M HA 0.480 4.961 4.480 0.002 0.000 0.288 530 M C -0.477 175.897 176.300 0.123 0.000 1.260 530 M CA -1.153 54.287 55.300 0.233 0.000 0.842 530 M CB 2.249 35.048 32.600 0.331 0.000 1.743 530 M HN 0.113 nan 8.290 nan 0.000 0.461 531 I N 2.344 123.017 120.570 0.173 0.000 2.441 531 I HA 0.458 4.629 4.170 0.002 0.000 0.295 531 I C -1.038 175.076 176.117 -0.005 0.000 0.994 531 I CA -0.715 60.609 61.300 0.039 0.000 1.144 531 I CB 1.716 39.727 38.000 0.018 0.000 1.314 531 I HN 0.489 nan 8.210 nan 0.000 0.445 532 L N 6.465 127.588 121.223 -0.167 0.000 2.305 532 L HA 0.559 4.900 4.340 0.002 0.000 0.284 532 L C -0.433 176.205 176.870 -0.387 0.000 1.013 532 L CA 0.267 54.852 54.840 -0.425 0.000 0.819 532 L CB 1.526 43.216 42.059 -0.614 0.000 1.227 532 L HN 0.540 nan 8.230 nan 0.000 0.417 533 T N 6.845 121.165 114.554 -0.390 0.000 2.809 533 T HA 0.570 4.921 4.350 0.002 0.000 0.296 533 T C -0.061 174.394 174.700 -0.408 0.000 1.015 533 T CA -0.086 61.825 62.100 -0.315 0.000 0.954 533 T CB 0.428 69.164 68.868 -0.220 0.000 0.950 533 T HN 0.447 nan 8.240 nan 0.000 0.450 534 I N 2.942 123.247 120.570 -0.442 0.000 2.392 534 I HA 0.381 4.553 4.170 0.002 0.000 0.295 534 I C 0.318 176.155 176.117 -0.466 0.000 0.985 534 I CA -0.511 60.427 61.300 -0.603 0.000 1.221 534 I CB 1.636 39.188 38.000 -0.747 0.000 1.366 534 I HN 0.468 nan 8.210 nan 0.000 0.467 535 T N 7.084 121.352 114.554 -0.476 0.000 2.807 535 T HA 0.570 4.921 4.350 0.002 0.000 0.279 535 T C -0.359 174.133 174.700 -0.346 0.000 0.993 535 T CA -0.528 61.371 62.100 -0.335 0.000 0.970 535 T CB 1.223 69.944 68.868 -0.245 0.000 0.950 535 T HN 0.267 nan 8.240 nan 0.000 0.441 536 L N 4.380 125.407 121.223 -0.327 0.000 2.298 536 L HA 0.447 4.788 4.340 0.002 0.000 0.284 536 L C 0.600 177.397 176.870 -0.122 0.000 1.013 536 L CA -0.854 53.785 54.840 -0.335 0.000 0.824 536 L CB 0.739 42.375 42.059 -0.705 0.000 1.221 536 L HN 0.666 nan 8.230 nan 0.000 0.418 537 N N 2.322 121.007 118.700 -0.024 0.000 1.222 537 N HA -0.272 4.469 4.740 0.002 0.000 0.134 537 N C 1.013 176.526 175.510 0.005 0.000 0.787 537 N CA 1.597 54.681 53.050 0.057 0.000 0.929 537 N CB -1.277 37.301 38.487 0.151 0.000 1.170 537 N HN 0.961 nan 8.380 nan 0.000 0.541 538 G N -0.629 108.187 108.800 0.027 0.000 2.685 538 G HA2 -0.444 3.517 3.960 0.002 0.000 0.357 538 G HA3 -0.444 3.517 3.960 0.002 0.000 0.357 538 G C 1.135 176.013 174.900 -0.035 0.000 1.272 538 G CA 2.850 47.950 45.100 -0.001 0.000 0.972 538 G HN 0.845 nan 8.290 nan 0.000 0.550 539 T N 1.103 115.624 114.554 -0.055 0.000 2.918 539 T HA -0.043 4.309 4.350 0.002 0.000 0.271 539 T C 2.557 177.194 174.700 -0.105 0.000 1.104 539 T CA 2.570 64.622 62.100 -0.080 0.000 1.114 539 T CB -0.427 68.389 68.868 -0.087 0.000 0.855 539 T HN 1.128 nan 8.240 nan 0.000 0.518 540 S N -0.278 115.361 115.700 -0.101 0.000 2.556 540 S HA 0.173 4.645 4.470 0.002 0.000 0.216 540 S C 0.492 175.036 174.600 -0.093 0.000 0.970 540 S CA -0.390 57.740 58.200 -0.117 0.000 0.912 540 S CB 0.144 63.278 63.200 -0.111 0.000 0.790 540 S HN 0.328 nan 8.310 nan 0.000 0.504 541 E N 2.410 122.570 120.200 -0.066 0.000 2.418 541 E HA 0.153 4.504 4.350 0.002 0.000 0.261 541 E C -0.389 176.167 176.600 -0.074 0.000 1.070 541 E CA 0.136 56.508 56.400 -0.047 0.000 0.931 541 E CB 1.088 30.768 29.700 -0.033 0.000 0.954 541 E HN 0.317 nan 8.360 nan 0.000 0.439 542 S N 0.529 116.193 115.700 -0.059 0.000 2.457 542 S HA 0.200 4.672 4.470 0.002 0.000 0.289 542 S C 0.717 175.285 174.600 -0.053 0.000 1.163 542 S CA -0.383 57.775 58.200 -0.069 0.000 1.078 542 S CB 0.462 63.632 63.200 -0.050 0.000 0.987 542 S HN 0.517 nan 8.310 nan 0.000 0.482 543 T N 0.898 115.416 114.554 -0.060 0.000 3.044 543 T HA 0.267 4.618 4.350 0.002 0.000 0.260 543 T C 0.403 175.079 174.700 -0.041 0.000 1.019 543 T CA -0.315 61.756 62.100 -0.047 0.000 0.921 543 T CB -0.194 68.644 68.868 -0.050 0.000 1.053 543 T HN 0.640 nan 8.240 nan 0.000 0.533 544 E N 2.950 123.122 120.200 -0.045 0.000 2.465 544 E HA 0.133 4.485 4.350 0.002 0.000 0.260 544 E C -0.369 176.215 176.600 -0.026 0.000 0.980 544 E CA 0.096 56.473 56.400 -0.038 0.000 0.927 544 E CB 0.194 29.869 29.700 -0.041 0.000 0.934 544 E HN 0.254 nan 8.360 nan 0.000 0.459 545 T N 4.138 118.678 114.554 -0.023 0.000 2.891 545 T HA -0.057 4.294 4.350 0.002 0.000 0.296 545 T C 0.891 175.584 174.700 -0.012 0.000 1.025 545 T CA 0.756 62.846 62.100 -0.017 0.000 1.149 545 T CB 0.171 69.030 68.868 -0.016 0.000 1.007 545 T HN 0.713 nan 8.240 nan 0.000 0.528 546 S N 1.248 116.944 115.700 -0.008 0.000 1.961 546 S HA -0.148 4.323 4.470 0.002 0.000 0.239 546 S C 0.633 175.233 174.600 -0.000 0.000 1.051 546 S CA 1.267 59.465 58.200 -0.003 0.000 1.476 546 S CB -0.576 62.622 63.200 -0.004 0.000 1.861 546 S HN 0.843 nan 8.310 nan 0.000 0.559 547 E N 1.155 121.352 120.200 -0.004 0.000 3.582 547 E HA 0.356 4.707 4.350 0.002 0.000 0.217 547 E C -0.782 175.815 176.600 -0.005 0.000 1.092 547 E CA -0.034 56.366 56.400 -0.001 0.000 1.365 547 E CB 0.924 30.622 29.700 -0.004 0.000 1.278 547 E HN 0.334 nan 8.360 nan 0.000 0.439 548 V N 2.083 121.995 119.914 -0.004 0.000 2.432 548 V HA 0.126 4.247 4.120 0.002 0.000 0.271 548 V C 0.866 176.960 176.094 0.000 0.000 1.046 548 V CA -0.361 61.933 62.300 -0.010 0.000 0.945 548 V CB 0.976 32.791 31.823 -0.013 0.000 0.992 548 V HN 0.337 nan 8.190 nan 0.000 0.471 549 S N 3.359 119.058 115.700 -0.002 0.000 2.652 549 S HA 0.375 4.847 4.470 0.002 0.000 0.270 549 S C 0.724 175.313 174.600 -0.018 0.000 1.243 549 S CA -0.206 58.007 58.200 0.021 0.000 0.999 549 S CB 1.690 64.913 63.200 0.037 0.000 0.973 549 S HN 0.631 nan 8.310 nan 0.000 0.544 550 T N 0.038 114.570 114.554 -0.037 0.000 3.046 550 T HA 0.262 4.613 4.350 0.002 0.000 0.242 550 T C -0.720 173.742 174.700 -0.397 0.000 1.018 550 T CA 0.771 62.709 62.100 -0.270 0.000 1.131 550 T CB -0.257 68.370 68.868 -0.402 0.000 0.904 550 T HN 0.654 nan 8.240 nan 0.000 0.459 551 Y N 1.133 121.561 120.300 0.214 0.000 2.570 551 Y HA 0.661 5.213 4.550 0.002 0.000 0.345 551 Y C 0.134 176.226 175.900 0.322 0.000 1.014 551 Y CA -1.275 56.986 58.100 0.268 0.000 1.063 551 Y CB 2.003 40.658 38.460 0.325 0.000 1.272 551 Y HN 0.116 nan 8.280 nan 0.000 0.477 552 S N 1.732 117.689 115.700 0.429 0.000 2.611 552 S HA 0.823 5.294 4.470 0.002 0.000 0.270 552 S C -1.359 173.329 174.600 0.147 0.000 1.131 552 S CA -1.072 57.275 58.200 0.244 0.000 0.826 552 S CB 1.488 64.730 63.200 0.071 0.000 1.095 552 S HN 0.873 nan 8.310 nan 0.000 0.461 553 M N 0.374 120.012 119.600 0.064 0.000 2.413 553 M HA 0.801 5.282 4.480 0.002 0.000 0.287 553 M C -1.167 175.036 176.300 -0.160 0.000 1.186 553 M CA -0.521 54.720 55.300 -0.098 0.000 0.927 553 M CB 2.075 34.628 32.600 -0.078 0.000 1.715 553 M HN 1.060 nan 8.290 nan 0.000 0.478 554 S N 1.339 116.820 115.700 -0.365 0.000 2.599 554 S HA 0.904 5.375 4.470 0.002 0.000 0.287 554 S C -1.407 172.823 174.600 -0.617 0.000 1.105 554 S CA -0.676 57.370 58.200 -0.256 0.000 0.899 554 S CB 1.629 64.773 63.200 -0.094 0.000 1.100 554 S HN 0.635 nan 8.310 nan 0.000 0.482 555 F N 0.464 120.348 119.950 -0.110 0.000 2.499 555 F HA 0.540 5.068 4.527 0.002 0.000 0.333 555 F C 0.186 175.790 175.800 -0.326 0.000 1.138 555 F CA -0.421 57.376 58.000 -0.339 0.000 0.945 555 F CB 2.406 41.216 39.000 -0.315 0.000 1.181 555 F HN 0.560 nan 8.300 nan 0.000 0.435 556 T N 3.119 117.497 114.554 -0.293 0.000 2.792 556 T HA 0.313 4.664 4.350 0.002 0.000 0.280 556 T C -1.149 173.441 174.700 -0.184 0.000 0.990 556 T CA -0.551 61.477 62.100 -0.119 0.000 0.960 556 T CB 0.983 69.788 68.868 -0.106 0.000 0.939 556 T HN 0.409 nan 8.240 nan 0.000 0.439 557 W N 3.385 124.762 121.300 0.128 0.000 2.417 557 W HA 0.526 5.188 4.660 0.003 0.000 0.315 557 W C 0.277 176.917 176.519 0.201 0.000 1.045 557 W CA -0.791 56.697 57.345 0.239 0.000 1.221 557 W CB 1.628 31.363 29.460 0.459 0.000 1.309 557 W HN 0.708 nan 8.180 nan 0.000 0.453 558 S N 2.618 118.525 115.700 0.344 0.000 2.599 558 S HA 0.860 5.331 4.470 0.002 0.000 0.294 558 S C -1.184 173.616 174.600 0.334 0.000 1.094 558 S CA -0.674 57.549 58.200 0.037 0.000 0.931 558 S CB 2.371 65.505 63.200 -0.110 0.000 1.093 558 S HN 0.533 nan 8.310 nan 0.000 0.488 559 W N -0.634 120.739 121.300 0.122 0.000 2.923 559 W HA 0.642 5.303 4.660 0.002 0.000 0.373 559 W C -1.528 175.020 176.519 0.047 0.000 1.205 559 W CA -1.076 56.353 57.345 0.139 0.000 1.180 559 W CB -0.044 29.612 29.460 0.326 0.000 1.477 559 W HN 0.620 nan 8.180 nan 0.000 0.581 560 E N 2.076 122.423 120.200 0.244 0.000 2.417 560 E HA 0.211 4.562 4.350 0.002 0.000 0.261 560 E C 0.391 177.014 176.600 0.039 0.000 1.000 560 E CA 0.275 56.719 56.400 0.074 0.000 0.919 560 E CB 0.546 30.279 29.700 0.054 0.000 0.955 560 E HN 0.416 nan 8.360 nan 0.000 0.455 561 S N 2.371 118.036 115.700 -0.057 0.000 2.558 561 S HA 0.221 4.692 4.470 0.002 0.000 0.291 561 S C 1.215 175.816 174.600 0.002 0.000 1.306 561 S CA -0.231 57.932 58.200 -0.061 0.000 1.056 561 S CB 0.900 64.054 63.200 -0.076 0.000 0.836 561 S HN 0.916 nan 8.310 nan 0.000 0.504 562 G N 1.438 110.261 108.800 0.037 0.000 2.141 562 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 562 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 562 G C -0.132 174.767 174.900 -0.001 0.000 0.982 562 G CA 0.337 45.452 45.100 0.026 0.000 0.662 562 G HN 0.808 nan 8.290 nan 0.000 0.527 563 K N -0.971 119.428 120.400 -0.002 0.000 2.221 563 K HA 0.554 4.876 4.320 0.002 0.000 0.243 563 K C 0.581 177.007 176.600 -0.289 0.000 0.968 563 K CA -1.044 55.051 56.287 -0.321 0.000 0.846 563 K CB 0.943 32.974 32.500 -0.782 0.000 1.141 563 K HN 0.349 nan 8.250 nan 0.000 0.434 564 Y N -0.991 119.304 120.300 -0.008 0.000 3.396 564 Y HA -0.285 4.266 4.550 0.002 0.000 0.214 564 Y C 1.360 177.244 175.900 -0.026 0.000 1.203 564 Y CA 0.915 58.962 58.100 -0.088 0.000 1.401 564 Y CB -3.151 35.118 38.460 -0.320 0.000 1.409 564 Y HN 0.801 nan 8.280 nan 0.000 0.594 565 T N -5.108 109.515 114.554 0.114 0.000 2.881 565 T HA -0.157 4.194 4.350 0.002 0.000 0.270 565 T C 1.539 176.286 174.700 0.078 0.000 1.068 565 T CA 1.602 63.764 62.100 0.103 0.000 1.131 565 T CB -0.329 68.581 68.868 0.071 0.000 0.871 565 T HN 0.686 nan 8.240 nan 0.000 0.479 566 T N -1.322 113.276 114.554 0.072 0.000 3.105 566 T HA 0.251 4.602 4.350 0.002 0.000 0.253 566 T C 0.309 175.048 174.700 0.064 0.000 1.047 566 T CA -0.561 61.572 62.100 0.056 0.000 0.944 566 T CB 0.075 68.969 68.868 0.044 0.000 1.016 566 T HN 0.249 nan 8.240 nan 0.000 0.544 567 E N 2.095 122.343 120.200 0.080 0.000 2.349 567 E HA 0.318 4.669 4.350 0.002 0.000 0.262 567 E C -0.417 176.226 176.600 0.073 0.000 1.088 567 E CA -0.168 56.286 56.400 0.091 0.000 0.899 567 E CB 1.175 30.905 29.700 0.050 0.000 1.044 567 E HN 0.152 nan 8.360 nan 0.000 0.420 568 T N 2.022 116.657 114.554 0.134 0.000 2.806 568 T HA 0.172 4.523 4.350 0.002 0.000 0.290 568 T C -0.184 174.491 174.700 -0.041 0.000 0.966 568 T CA -0.426 61.728 62.100 0.090 0.000 1.060 568 T CB 0.057 69.003 68.868 0.130 0.000 0.927 568 T HN 0.219 nan 8.240 nan 0.000 0.485 569 F N 3.904 123.731 119.950 -0.204 0.000 2.494 569 F HA 0.469 4.997 4.527 0.001 0.000 0.369 569 F C 0.137 175.734 175.800 -0.339 0.000 1.098 569 F CA -1.215 56.580 58.000 -0.343 0.000 1.154 569 F CB -0.431 38.418 39.000 -0.253 0.000 1.103 569 F HN 0.575 nan 8.300 nan 0.000 0.549 570 A N 4.636 126.879 122.820 -0.963 0.000 2.476 570 A HA 0.572 4.893 4.320 0.002 0.000 0.280 570 A C -0.369 176.726 177.584 -0.814 0.000 1.081 570 A CA -0.287 51.307 52.037 -0.737 0.000 0.753 570 A CB 0.574 19.429 19.000 -0.242 0.000 1.248 570 A HN 0.744 nan 8.150 nan 0.000 0.424 571 T N 0.194 114.256 114.554 -0.819 0.000 2.943 571 T HA 0.577 4.928 4.350 0.002 0.000 0.284 571 T C 0.107 174.677 174.700 -0.217 0.000 1.015 571 T CA -0.682 61.088 62.100 -0.550 0.000 1.042 571 T CB 0.700 69.209 68.868 -0.600 0.000 1.055 571 T HN 0.584 nan 8.240 nan 0.000 0.500 572 N N 0.474 119.138 118.700 -0.060 0.000 2.445 572 N HA 0.388 5.129 4.740 0.002 0.000 0.264 572 N C -0.278 175.295 175.510 0.105 0.000 1.227 572 N CA -0.685 52.384 53.050 0.032 0.000 0.963 572 N CB 0.571 39.113 38.487 0.092 0.000 1.188 572 N HN 0.573 nan 8.380 nan 0.000 0.491 573 S N 0.544 116.307 115.700 0.105 0.000 2.549 573 S HA 0.054 4.525 4.470 0.002 0.000 0.283 573 S C -0.945 173.808 174.600 0.255 0.000 1.320 573 S CA -0.001 58.287 58.200 0.147 0.000 1.058 573 S CB -0.072 63.179 63.200 0.085 0.000 0.882 573 S HN 0.377 nan 8.310 nan 0.000 0.498 574 Y N 1.681 122.092 120.300 0.186 0.000 2.446 574 Y HA 0.455 5.006 4.550 0.002 0.000 0.345 574 Y C -0.119 175.965 175.900 0.306 0.000 0.984 574 Y CA -0.540 57.706 58.100 0.244 0.000 1.058 574 Y CB 1.607 40.241 38.460 0.291 0.000 1.220 574 Y HN 0.524 nan 8.280 nan 0.000 0.455 575 T N 7.439 121.755 114.554 -0.397 0.000 2.823 575 T HA 0.654 5.006 4.350 0.002 0.000 0.279 575 T C -1.469 173.134 174.700 -0.162 0.000 0.998 575 T CA -0.277 61.714 62.100 -0.183 0.000 0.994 575 T CB 0.387 69.165 68.868 -0.150 0.000 0.960 575 T HN 0.486 nan 8.240 nan 0.000 0.448 576 F N -0.245 119.663 119.950 -0.071 0.000 2.741 576 F HA 0.844 5.372 4.527 0.002 0.000 0.313 576 F C -0.694 175.175 175.800 0.116 0.000 1.153 576 F CA -1.331 56.699 58.000 0.050 0.000 0.931 576 F CB 0.952 40.096 39.000 0.241 0.000 1.335 576 F HN 0.543 nan 8.300 nan 0.000 0.460 577 S N 0.290 116.087 115.700 0.161 0.000 2.618 577 S HA 0.896 5.367 4.470 0.002 0.000 0.277 577 S C -1.782 172.980 174.600 0.270 0.000 1.138 577 S CA -0.619 57.586 58.200 0.008 0.000 0.844 577 S CB 2.250 65.429 63.200 -0.036 0.000 1.127 577 S HN 1.710 nan 8.310 nan 0.000 0.474 578 Y N -1.193 119.190 120.300 0.139 0.000 2.581 578 Y HA 0.696 5.247 4.550 0.002 0.000 0.337 578 Y C -1.080 174.960 175.900 0.232 0.000 1.108 578 Y CA -1.659 56.581 58.100 0.233 0.000 1.033 578 Y CB 0.404 38.987 38.460 0.204 0.000 1.318 578 Y HN 0.721 nan 8.280 nan 0.000 0.459 579 I N 3.340 124.210 120.570 0.500 0.000 2.668 579 I HA 0.328 4.499 4.170 0.002 0.000 0.285 579 I C 0.725 177.050 176.117 0.346 0.000 1.168 579 I CA 0.188 61.647 61.300 0.266 0.000 1.424 579 I CB 0.478 38.553 38.000 0.125 0.000 1.377 579 I HN 0.843 nan 8.210 nan 0.000 0.560 580 A N 5.085 127.978 122.820 0.121 0.000 2.304 580 A HA 0.207 4.528 4.320 0.002 0.000 0.271 580 A C 0.900 178.528 177.584 0.074 0.000 1.091 580 A CA -0.454 51.646 52.037 0.104 0.000 0.812 580 A CB 0.935 19.887 19.000 -0.080 0.000 1.056 580 A HN 0.744 nan 8.150 nan 0.000 0.489 581 Q N 0.263 120.094 119.800 0.051 0.000 2.124 581 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 581 Q C 0.503 176.503 176.000 -0.000 0.000 0.977 581 Q CA 2.367 58.188 55.803 0.030 0.000 0.850 581 Q CB -0.075 28.622 28.738 -0.068 0.000 0.901 581 Q HN 0.878 nan 8.270 nan 0.000 0.429 582 E N 0.000 120.171 120.200 -0.048 0.000 2.725 582 E HA 0.000 4.351 4.350 0.002 0.000 0.291 582 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 582 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 582 E HN 0.000 nan 8.360 nan 0.000 0.440