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 1zh7_1_A DATA FIRST_RESID 318 DATA SEQUENCE ASIPHLILEL LKCEPDEPQV QAKIMAYLQQ EQSNRNRQEK LSAFGLLCKM DATA SEQUENCE ADQTLFSIVE WARSSIFFRE LKVDDQMKLL QNCWSELLIL DHIYRQVAHG DATA SEQUENCE KEGTIFLVTG EHVDYSTIIS HTEVAFNNLL SLAQELVVRL RSLQFDQREF DATA SEQUENCE VCLKFLVLFS SDVKNLENLQ LVEGVQEQVN AALLDYTVCN YPQQTEKFGQ DATA SEQUENCE LLLRLPEIRA ISKQAEDYLY YKHVNGDVPY NNLLIEMLHA KRA 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 318 A HA 0.000 nan 4.320 nan 0.000 0.244 318 A C 0.000 177.602 177.584 0.030 0.000 1.274 318 A CA 0.000 52.050 52.037 0.021 0.000 0.836 318 A CB 0.000 19.015 19.000 0.024 0.000 0.831 319 S N -0.832 114.889 115.700 0.036 0.000 3.787 319 S HA -0.132 4.338 4.470 0.000 0.000 0.321 319 S C -0.195 174.469 174.600 0.105 0.000 1.119 319 S CA 1.155 59.378 58.200 0.039 0.000 0.918 319 S CB -1.532 61.661 63.200 -0.011 0.000 0.913 319 S HN 0.822 nan 8.310 nan 0.000 0.506 320 I N 2.597 123.239 120.570 0.121 0.000 2.448 320 I HA 0.299 4.469 4.170 0.000 0.000 0.281 320 I C -1.956 174.227 176.117 0.110 0.000 1.027 320 I CA -2.058 59.342 61.300 0.168 0.000 1.111 320 I CB 1.650 39.721 38.000 0.118 0.000 1.236 320 I HN 0.007 nan 8.210 nan 0.000 0.452 321 P HA -0.040 nan 4.420 nan 0.000 0.262 321 P C 0.447 177.809 177.300 0.103 0.000 1.182 321 P CA 0.291 63.458 63.100 0.113 0.000 0.761 321 P CB 0.817 32.574 31.700 0.096 0.000 0.795 322 H N 2.042 121.115 119.070 0.004 0.000 2.297 322 H HA -0.221 4.335 4.556 0.000 0.000 0.289 322 H C 1.856 177.170 175.328 -0.022 0.000 1.105 322 H CA 2.343 58.387 56.048 -0.007 0.000 1.219 322 H CB -0.601 29.161 29.762 -0.001 0.000 1.351 322 H HN 0.324 nan 8.280 nan 0.000 0.481 323 L N 0.089 121.382 121.223 0.116 0.000 2.013 323 L HA -0.194 4.146 4.340 0.000 0.000 0.212 323 L C 2.161 178.998 176.870 -0.055 0.000 1.073 323 L CA 1.678 56.545 54.840 0.045 0.000 0.753 323 L CB -0.401 41.689 42.059 0.051 0.000 0.890 323 L HN 0.329 nan 8.230 nan 0.000 0.432 324 I N -1.235 119.293 120.570 -0.070 0.000 2.315 324 I HA -0.314 3.856 4.170 0.000 0.000 0.248 324 I C 2.294 178.329 176.117 -0.136 0.000 1.117 324 I CA 1.119 62.337 61.300 -0.137 0.000 1.404 324 I CB -0.328 37.569 38.000 -0.170 0.000 1.071 324 I HN 0.275 nan 8.210 nan 0.000 0.419 325 L N 0.231 121.386 121.223 -0.114 0.000 2.083 325 L HA -0.182 4.158 4.340 0.000 0.000 0.209 325 L C 2.623 179.423 176.870 -0.116 0.000 1.083 325 L CA 1.097 55.865 54.840 -0.120 0.000 0.752 325 L CB -0.552 41.410 42.059 -0.161 0.000 0.899 325 L HN 0.240 nan 8.230 nan 0.000 0.433 326 E N 0.254 120.380 120.200 -0.124 0.000 2.106 326 E HA -0.138 4.213 4.350 0.000 0.000 0.192 326 E C 2.326 178.840 176.600 -0.143 0.000 0.984 326 E CA 1.034 57.356 56.400 -0.130 0.000 0.806 326 E CB -0.173 29.439 29.700 -0.146 0.000 0.750 326 E HN 0.502 nan 8.360 nan 0.000 0.458 327 L N 0.264 121.377 121.223 -0.183 0.000 2.291 327 L HA -0.082 4.258 4.340 0.000 0.000 0.214 327 L C 2.372 179.214 176.870 -0.047 0.000 1.120 327 L CA 0.461 55.183 54.840 -0.196 0.000 0.799 327 L CB -0.258 41.587 42.059 -0.357 0.000 0.925 327 L HN 0.069 nan 8.230 nan 0.000 0.446 328 L N -0.628 120.558 121.223 -0.063 0.000 2.240 328 L HA -0.098 4.242 4.340 0.000 0.000 0.211 328 L C 2.377 179.256 176.870 0.016 0.000 1.106 328 L CA 0.827 55.653 54.840 -0.025 0.000 0.793 328 L CB -0.234 41.794 42.059 -0.051 0.000 0.927 328 L HN 0.161 nan 8.230 nan 0.000 0.446 329 K N -0.715 119.686 120.400 0.002 0.000 2.288 329 K HA -0.063 4.257 4.320 0.000 0.000 0.201 329 K C 1.871 178.509 176.600 0.063 0.000 1.048 329 K CA 0.868 57.166 56.287 0.018 0.000 0.956 329 K CB -0.104 32.388 32.500 -0.013 0.000 0.746 329 K HN 0.375 nan 8.250 nan 0.000 0.461 330 C N 1.660 121.023 119.300 0.106 0.000 2.539 330 C HA 0.116 4.576 4.460 0.000 0.000 0.268 330 C C 0.793 175.975 174.990 0.320 0.000 1.395 330 C CA -0.401 58.733 59.018 0.194 0.000 1.757 330 C CB -0.677 27.206 27.740 0.239 0.000 1.851 330 C HN 0.311 nan 8.230 nan 0.000 0.545 331 E N 2.454 122.797 120.200 0.238 0.000 2.398 331 E HA 0.179 4.529 4.350 0.000 0.000 0.263 331 E C -1.830 174.875 176.600 0.175 0.000 1.046 331 E CA -0.742 55.777 56.400 0.198 0.000 0.908 331 E CB 0.289 30.049 29.700 0.100 0.000 0.963 331 E HN 0.382 nan 8.360 nan 0.000 0.431 332 P HA 0.147 nan 4.420 nan 0.000 0.279 332 P C -0.803 176.564 177.300 0.111 0.000 1.276 332 P CA -0.521 62.664 63.100 0.143 0.000 0.801 332 P CB 0.573 32.364 31.700 0.151 0.000 1.127 333 D N -0.608 119.849 120.400 0.096 0.000 2.479 333 D HA 0.051 4.691 4.640 0.000 0.000 0.218 333 D C 0.987 177.337 176.300 0.083 0.000 1.131 333 D CA -0.602 53.448 54.000 0.083 0.000 0.916 333 D CB 0.467 41.307 40.800 0.067 0.000 1.022 333 D HN 0.495 nan 8.370 nan 0.000 0.515 334 E N 2.106 122.365 120.200 0.099 0.000 2.332 334 E HA -0.299 4.051 4.350 0.000 0.000 0.243 334 E C -0.957 175.691 176.600 0.080 0.000 1.088 334 E CA 2.327 58.791 56.400 0.106 0.000 1.048 334 E CB -0.707 29.076 29.700 0.137 0.000 0.911 334 E HN 0.283 nan 8.360 nan 0.000 0.487 335 P HA -0.175 nan 4.420 nan 0.000 0.214 335 P C 1.227 178.554 177.300 0.044 0.000 1.163 335 P CA 1.992 65.119 63.100 0.045 0.000 0.889 335 P CB -0.118 31.603 31.700 0.034 0.000 0.790 336 Q N -0.686 119.143 119.800 0.048 0.000 2.364 336 Q HA -0.090 4.250 4.340 0.000 0.000 0.209 336 Q C 1.758 177.787 176.000 0.049 0.000 0.977 336 Q CA 1.147 56.977 55.803 0.046 0.000 0.885 336 Q CB -0.982 27.785 28.738 0.048 0.000 0.941 336 Q HN 0.077 nan 8.270 nan 0.000 0.464 337 V N -0.419 119.530 119.914 0.058 0.000 2.500 337 V HA -0.174 3.946 4.120 0.000 0.000 0.243 337 V C 1.963 178.085 176.094 0.046 0.000 1.039 337 V CA 1.495 63.831 62.300 0.060 0.000 1.053 337 V CB -0.457 31.412 31.823 0.078 0.000 0.695 337 V HN 0.342 nan 8.190 nan 0.000 0.463 338 Q N 0.396 120.221 119.800 0.043 0.000 2.170 338 Q HA -0.144 4.197 4.340 0.000 0.000 0.203 338 Q C 2.387 178.397 176.000 0.016 0.000 0.976 338 Q CA 1.727 57.542 55.803 0.020 0.000 0.858 338 Q CB -0.399 28.346 28.738 0.011 0.000 0.907 338 Q HN 0.669 nan 8.270 nan 0.000 0.433 339 A N 2.040 124.875 122.820 0.025 0.000 1.832 339 A HA -0.237 4.083 4.320 0.000 0.000 0.214 339 A C 2.051 179.655 177.584 0.032 0.000 1.200 339 A CA 1.658 53.710 52.037 0.025 0.000 0.610 339 A CB -0.613 18.403 19.000 0.027 0.000 0.842 339 A HN 0.267 nan 8.150 nan 0.000 0.444 340 K N -0.102 120.320 120.400 0.037 0.000 2.015 340 K HA -0.226 4.094 4.320 0.000 0.000 0.220 340 K C 1.933 178.569 176.600 0.060 0.000 1.055 340 K CA 2.291 58.605 56.287 0.044 0.000 0.951 340 K CB -0.536 31.985 32.500 0.036 0.000 0.725 340 K HN 0.477 nan 8.250 nan 0.000 0.449 341 I N 0.882 121.477 120.570 0.041 0.000 2.118 341 I HA -0.350 3.820 4.170 0.000 0.000 0.241 341 I C 2.878 179.045 176.117 0.084 0.000 1.070 341 I CA 1.389 62.714 61.300 0.042 0.000 1.327 341 I CB -0.386 37.622 38.000 0.014 0.000 1.034 341 I HN 0.437 nan 8.210 nan 0.000 0.405 342 M N 0.986 120.613 119.600 0.046 0.000 2.110 342 M HA -0.292 4.188 4.480 0.000 0.000 0.257 342 M C 2.552 178.882 176.300 0.050 0.000 1.071 342 M CA 2.654 57.974 55.300 0.034 0.000 1.096 342 M CB -1.003 31.604 32.600 0.011 0.000 1.300 342 M HN 0.344 nan 8.290 nan 0.000 0.411 343 A N -0.758 122.092 122.820 0.050 0.000 1.869 343 A HA -0.302 4.018 4.320 0.000 0.000 0.218 343 A C 2.063 179.675 177.584 0.047 0.000 1.203 343 A CA 2.188 54.248 52.037 0.038 0.000 0.638 343 A CB -1.738 17.285 19.000 0.038 0.000 0.831 343 A HN 0.668 nan 8.150 nan 0.000 0.450 344 Y N 0.608 120.888 120.300 -0.033 0.000 2.173 344 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 344 Y C 1.997 177.875 175.900 -0.036 0.000 1.192 344 Y CA 2.158 60.232 58.100 -0.043 0.000 1.176 344 Y CB -0.260 38.163 38.460 -0.063 0.000 0.969 344 Y HN 0.269 nan 8.280 nan 0.000 0.519 345 L N -0.729 120.571 121.223 0.128 0.000 2.072 345 L HA -0.214 4.126 4.340 0.000 0.000 0.205 345 L C 2.450 179.303 176.870 -0.028 0.000 1.079 345 L CA 1.400 56.277 54.840 0.061 0.000 0.752 345 L CB -0.667 41.438 42.059 0.077 0.000 0.906 345 L HN 0.262 nan 8.230 nan 0.000 0.436 346 Q N -0.252 119.532 119.800 -0.027 0.000 2.020 346 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 346 Q C 2.180 178.132 176.000 -0.080 0.000 0.982 346 Q CA 1.279 57.058 55.803 -0.040 0.000 0.838 346 Q CB -0.129 28.594 28.738 -0.026 0.000 0.899 346 Q HN 0.422 nan 8.270 nan 0.000 0.423 347 Q N 0.448 120.176 119.800 -0.120 0.000 2.376 347 Q HA -0.197 4.143 4.340 0.000 0.000 0.211 347 Q C 1.253 177.124 176.000 -0.215 0.000 0.986 347 Q CA 1.184 56.884 55.803 -0.172 0.000 0.886 347 Q CB -0.073 28.524 28.738 -0.235 0.000 0.927 347 Q HN 0.357 nan 8.270 nan 0.000 0.457 348 E N 0.425 120.497 120.200 -0.214 0.000 2.033 348 E HA -0.077 4.274 4.350 0.000 0.000 0.197 348 E C 1.838 178.381 176.600 -0.096 0.000 0.955 348 E CA 0.367 56.657 56.400 -0.182 0.000 0.855 348 E CB -0.176 29.438 29.700 -0.144 0.000 0.841 348 E HN 0.029 nan 8.360 nan 0.000 0.476 349 Q N 0.722 120.485 119.800 -0.061 0.000 2.028 349 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 349 Q C 2.262 178.236 176.000 -0.043 0.000 1.017 349 Q CA 2.410 58.190 55.803 -0.039 0.000 0.875 349 Q CB -1.069 27.654 28.738 -0.025 0.000 0.962 349 Q HN 0.327 nan 8.270 nan 0.000 0.413 350 S N 0.384 116.056 115.700 -0.047 0.000 2.414 350 S HA -0.258 4.212 4.470 0.000 0.000 0.241 350 S C 1.656 176.229 174.600 -0.044 0.000 1.079 350 S CA 1.814 59.988 58.200 -0.043 0.000 1.087 350 S CB -0.248 62.922 63.200 -0.050 0.000 0.927 350 S HN 0.431 nan 8.310 nan 0.000 0.456 351 N N 1.246 119.912 118.700 -0.056 0.000 2.030 351 N HA -0.078 4.662 4.740 0.000 0.000 0.194 351 N C 0.900 176.388 175.510 -0.038 0.000 1.074 351 N CA 1.238 54.258 53.050 -0.051 0.000 0.860 351 N CB -0.547 37.902 38.487 -0.063 0.000 1.055 351 N HN 0.557 nan 8.380 nan 0.000 0.429 352 R N 3.314 123.793 120.500 -0.036 0.000 3.206 352 R HA 0.052 4.392 4.340 0.000 0.000 0.209 352 R C 0.465 176.751 176.300 -0.024 0.000 1.632 352 R CA 0.043 56.127 56.100 -0.027 0.000 1.234 352 R CB -1.712 28.574 30.300 -0.024 0.000 1.270 352 R HN 0.469 nan 8.270 nan 0.000 0.665 353 N N 1.695 120.382 118.700 -0.022 0.000 2.242 353 N HA -0.330 4.410 4.740 0.000 0.000 0.191 353 N C 0.572 176.072 175.510 -0.016 0.000 1.005 353 N CA 1.697 54.736 53.050 -0.019 0.000 0.877 353 N CB -0.152 38.325 38.487 -0.017 0.000 0.983 353 N HN 0.609 nan 8.380 nan 0.000 0.439 354 R N -0.475 120.016 120.500 -0.015 0.000 2.700 354 R HA 0.008 4.348 4.340 0.000 0.000 0.151 354 R C -0.261 176.031 176.300 -0.013 0.000 0.918 354 R CA -0.134 55.958 56.100 -0.013 0.000 1.891 354 R CB -0.603 29.689 30.300 -0.012 0.000 1.667 354 R HN 0.304 nan 8.270 nan 0.000 0.523 355 Q N 1.033 120.824 119.800 -0.014 0.000 2.361 355 Q HA 0.549 4.890 4.340 0.000 0.000 0.250 355 Q C -0.739 175.253 176.000 -0.013 0.000 1.023 355 Q CA 0.106 55.901 55.803 -0.013 0.000 0.915 355 Q CB 1.595 30.325 28.738 -0.014 0.000 1.238 355 Q HN 0.394 nan 8.270 nan 0.000 0.451 356 E N 2.514 122.707 120.200 -0.011 0.000 0.758 356 E HA 0.106 4.456 4.350 0.000 0.000 0.145 356 E C -1.589 175.007 176.600 -0.007 0.000 2.469 356 E CA -0.288 56.106 56.400 -0.009 0.000 1.548 356 E CB 0.163 29.858 29.700 -0.009 0.000 0.638 356 E HN 0.335 nan 8.360 nan 0.000 0.923 357 K N 1.180 121.578 120.400 -0.004 0.000 2.636 357 K HA 0.303 4.623 4.320 0.000 0.000 0.286 357 K C -1.291 175.309 176.600 0.000 0.000 1.100 357 K CA -0.074 56.212 56.287 -0.001 0.000 0.991 357 K CB 0.616 33.118 32.500 0.004 0.000 1.323 357 K HN 0.458 nan 8.250 nan 0.000 0.478 358 L N 2.679 123.901 121.223 -0.002 0.000 2.959 358 L HA 0.109 4.449 4.340 0.000 0.000 0.259 358 L C 0.800 177.671 176.870 0.001 0.000 1.185 358 L CA -0.074 54.765 54.840 -0.003 0.000 0.998 358 L CB 0.679 42.734 42.059 -0.006 0.000 1.337 358 L HN 0.687 nan 8.230 nan 0.000 0.555 359 S N -0.210 115.494 115.700 0.005 0.000 2.587 359 S HA 0.049 4.519 4.470 0.000 0.000 0.257 359 S C 1.388 176.004 174.600 0.027 0.000 1.397 359 S CA 0.326 58.534 58.200 0.014 0.000 0.983 359 S CB 1.015 64.236 63.200 0.034 0.000 0.885 359 S HN 0.274 nan 8.310 nan 0.000 0.556 360 A N 2.031 124.880 122.820 0.049 0.000 1.994 360 A HA 0.120 4.441 4.320 0.000 0.000 0.202 360 A C 1.769 179.391 177.584 0.063 0.000 1.286 360 A CA 1.419 53.501 52.037 0.075 0.000 0.653 360 A CB -1.701 17.378 19.000 0.133 0.000 0.926 360 A HN 1.314 nan 8.150 nan 0.000 0.494 361 F N 1.096 120.983 119.950 -0.104 0.000 2.076 361 F HA -0.368 4.159 4.527 0.000 0.000 0.285 361 F C 2.198 177.916 175.800 -0.136 0.000 1.083 361 F CA 2.539 60.408 58.000 -0.218 0.000 1.294 361 F CB -1.033 37.831 39.000 -0.226 0.000 0.947 361 F HN 0.262 nan 8.300 nan 0.000 0.501 362 G N 0.498 109.184 108.800 -0.190 0.000 2.507 362 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 362 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 362 G C 1.774 176.538 174.900 -0.227 0.000 1.119 362 G CA 0.890 45.829 45.100 -0.269 0.000 0.751 362 G HN 0.549 nan 8.290 nan 0.000 0.574 363 L N -0.032 121.110 121.223 -0.135 0.000 2.093 363 L HA 0.043 4.383 4.340 0.000 0.000 0.208 363 L C 2.808 179.612 176.870 -0.109 0.000 1.085 363 L CA 1.019 55.812 54.840 -0.079 0.000 0.755 363 L CB -0.249 41.794 42.059 -0.027 0.000 0.904 363 L HN 0.264 nan 8.230 nan 0.000 0.435 364 L N -0.942 120.171 121.223 -0.183 0.000 1.994 364 L HA -0.295 4.045 4.340 0.000 0.000 0.208 364 L C 2.821 179.576 176.870 -0.191 0.000 1.071 364 L CA 1.561 56.301 54.840 -0.165 0.000 0.745 364 L CB -0.893 41.042 42.059 -0.207 0.000 0.892 364 L HN 0.364 nan 8.230 nan 0.000 0.431 365 C N -0.152 118.932 119.300 -0.360 0.000 2.391 365 C HA -0.223 4.237 4.460 0.000 0.000 0.276 365 C C 2.869 177.781 174.990 -0.129 0.000 1.217 365 C CA 0.899 59.755 59.018 -0.269 0.000 1.766 365 C CB -0.724 26.793 27.740 -0.373 0.000 2.046 365 C HN 0.395 nan 8.230 nan 0.000 0.475 366 K N 1.342 121.677 120.400 -0.108 0.000 2.009 366 K HA -0.170 4.150 4.320 0.000 0.000 0.210 366 K C 2.087 178.677 176.600 -0.016 0.000 1.049 366 K CA 1.982 58.252 56.287 -0.029 0.000 0.929 366 K CB -0.471 32.035 32.500 0.010 0.000 0.714 366 K HN 0.686 nan 8.250 nan 0.000 0.440 367 M N -1.795 117.795 119.600 -0.017 0.000 2.175 367 M HA 0.053 4.533 4.480 0.000 0.000 0.264 367 M C 2.134 178.441 176.300 0.011 0.000 1.063 367 M CA 1.835 57.133 55.300 -0.003 0.000 1.119 367 M CB -0.473 32.130 32.600 0.005 0.000 1.377 367 M HN 0.033 nan 8.290 nan 0.000 0.415 368 A N 1.378 124.203 122.820 0.009 0.000 1.908 368 A HA -0.256 4.064 4.320 0.000 0.000 0.218 368 A C 1.812 179.434 177.584 0.063 0.000 1.181 368 A CA 2.477 54.542 52.037 0.046 0.000 0.627 368 A CB -1.200 17.826 19.000 0.044 0.000 0.818 368 A HN 0.679 nan 8.150 nan 0.000 0.445 369 D N -1.462 118.958 120.400 0.033 0.000 2.144 369 D HA -0.165 4.475 4.640 0.000 0.000 0.199 369 D C 2.076 178.476 176.300 0.167 0.000 0.984 369 D CA 1.432 55.468 54.000 0.061 0.000 0.834 369 D CB -0.024 40.793 40.800 0.029 0.000 0.955 369 D HN 0.357 nan 8.370 nan 0.000 0.465 370 Q N -0.471 119.360 119.800 0.052 0.000 2.137 370 Q HA -0.037 4.304 4.340 0.000 0.000 0.198 370 Q C 2.309 178.368 176.000 0.099 0.000 0.960 370 Q CA 1.329 57.133 55.803 0.003 0.000 0.847 370 Q CB -0.533 28.099 28.738 -0.177 0.000 0.915 370 Q HN 0.364 nan 8.270 nan 0.000 0.448 371 T N 2.063 116.668 114.554 0.085 0.000 2.803 371 T HA -0.104 4.246 4.350 0.000 0.000 0.269 371 T C 1.924 176.703 174.700 0.132 0.000 1.052 371 T CA 0.662 62.824 62.100 0.103 0.000 1.136 371 T CB -0.143 68.785 68.868 0.100 0.000 0.864 371 T HN 0.164 nan 8.240 nan 0.000 0.467 372 L N -0.462 120.843 121.223 0.136 0.000 2.027 372 L HA -0.028 4.312 4.340 0.000 0.000 0.206 372 L C 2.225 179.129 176.870 0.057 0.000 1.074 372 L CA 1.491 56.386 54.840 0.091 0.000 0.745 372 L CB -0.361 41.708 42.059 0.016 0.000 0.898 372 L HN 0.225 nan 8.230 nan 0.000 0.433 373 F N -0.720 119.221 119.950 -0.015 0.000 2.161 373 F HA -0.269 4.258 4.527 0.000 0.000 0.300 373 F C 2.991 178.808 175.800 0.029 0.000 1.089 373 F CA 1.698 59.689 58.000 -0.015 0.000 1.282 373 F CB -0.697 38.269 39.000 -0.057 0.000 1.010 373 F HN 0.058 nan 8.300 nan 0.000 0.485 374 S N 0.156 115.995 115.700 0.231 0.000 2.382 374 S HA -0.152 4.318 4.470 0.000 0.000 0.228 374 S C 2.111 176.837 174.600 0.209 0.000 1.027 374 S CA 1.237 59.548 58.200 0.185 0.000 0.991 374 S CB -0.429 62.859 63.200 0.147 0.000 0.823 374 S HN 0.317 nan 8.310 nan 0.000 0.469 375 I N 0.838 121.524 120.570 0.193 0.000 2.202 375 I HA -0.116 4.054 4.170 0.000 0.000 0.242 375 I C 2.248 178.513 176.117 0.247 0.000 1.091 375 I CA 0.858 62.314 61.300 0.261 0.000 1.368 375 I CB -0.444 37.671 38.000 0.192 0.000 1.058 375 I HN 0.175 nan 8.210 nan 0.000 0.410 376 V N 0.828 120.807 119.914 0.107 0.000 2.287 376 V HA -0.312 3.808 4.120 0.000 0.000 0.248 376 V C 2.369 178.488 176.094 0.042 0.000 1.053 376 V CA 1.995 64.309 62.300 0.023 0.000 1.027 376 V CB -0.732 31.067 31.823 -0.041 0.000 0.646 376 V HN 0.436 nan 8.190 nan 0.000 0.447 377 E N -1.039 119.226 120.200 0.108 0.000 2.058 377 E HA -0.302 4.048 4.350 0.000 0.000 0.194 377 E C 1.925 178.587 176.600 0.103 0.000 0.997 377 E CA 1.896 58.362 56.400 0.110 0.000 0.801 377 E CB -0.300 29.487 29.700 0.144 0.000 0.746 377 E HN 0.799 nan 8.360 nan 0.000 0.450 378 W N 1.549 122.856 121.300 0.012 0.000 2.335 378 W HA -0.231 4.429 4.660 0.000 0.000 0.311 378 W C 2.243 178.736 176.519 -0.043 0.000 1.213 378 W CA 2.135 59.480 57.345 0.001 0.000 1.274 378 W CB -0.573 28.886 29.460 -0.003 0.000 1.148 378 W HN 0.013 nan 8.180 nan 0.000 0.498 379 A N 0.855 123.208 122.820 -0.778 0.000 1.902 379 A HA -0.195 4.125 4.320 0.000 0.000 0.217 379 A C 2.130 179.408 177.584 -0.509 0.000 1.181 379 A CA 2.005 53.269 52.037 -1.288 0.000 0.623 379 A CB -1.057 17.210 19.000 -1.221 0.000 0.818 379 A HN 0.447 nan 8.150 nan 0.000 0.443 380 R N -0.200 120.204 120.500 -0.161 0.000 2.127 380 R HA -0.084 4.256 4.340 0.000 0.000 0.238 380 R C 1.314 177.622 176.300 0.013 0.000 1.134 380 R CA 1.826 57.955 56.100 0.049 0.000 0.975 380 R CB -0.208 30.115 30.300 0.039 0.000 0.865 380 R HN 0.423 nan 8.270 nan 0.000 0.447 381 S N -0.274 115.387 115.700 -0.065 0.000 2.557 381 S HA 0.191 4.661 4.470 0.000 0.000 0.223 381 S C -0.230 174.334 174.600 -0.060 0.000 0.969 381 S CA -0.402 57.778 58.200 -0.033 0.000 0.927 381 S CB 0.853 64.055 63.200 0.003 0.000 0.806 381 S HN 0.165 nan 8.310 nan 0.000 0.489 382 S N 1.575 117.188 115.700 -0.145 0.000 2.580 382 S HA 0.292 4.762 4.470 0.000 0.000 0.274 382 S C 1.364 175.990 174.600 0.043 0.000 1.329 382 S CA -0.460 57.697 58.200 -0.073 0.000 1.036 382 S CB 0.772 63.797 63.200 -0.290 0.000 0.919 382 S HN 0.442 nan 8.310 nan 0.000 0.515 383 I N 1.426 121.980 120.570 -0.026 0.000 2.143 383 I HA -0.286 3.884 4.170 0.000 0.000 0.245 383 I C 0.881 176.829 176.117 -0.282 0.000 1.068 383 I CA 2.109 63.240 61.300 -0.282 0.000 1.326 383 I CB -0.004 37.612 38.000 -0.641 0.000 1.028 383 I HN 0.666 nan 8.210 nan 0.000 0.412 384 F N -1.242 118.865 119.950 0.262 0.000 2.559 384 F HA 0.082 4.609 4.527 0.000 0.000 0.286 384 F C 1.877 177.885 175.800 0.347 0.000 1.108 384 F CA 0.173 58.303 58.000 0.217 0.000 1.436 384 F CB -0.935 38.108 39.000 0.071 0.000 1.130 384 F HN -0.034 nan 8.300 nan 0.000 0.584 385 F N 2.659 122.903 119.950 0.489 0.000 2.202 385 F HA -0.174 4.353 4.527 0.000 0.000 0.301 385 F C 2.549 178.396 175.800 0.077 0.000 1.082 385 F CA 1.393 59.557 58.000 0.273 0.000 1.313 385 F CB -0.294 38.701 39.000 -0.009 0.000 1.024 385 F HN -0.062 nan 8.300 nan 0.000 0.495 386 R N -0.257 120.334 120.500 0.152 0.000 2.357 386 R HA -0.041 4.299 4.340 0.000 0.000 0.202 386 R C 0.803 177.093 176.300 -0.017 0.000 1.047 386 R CA 1.173 57.289 56.100 0.026 0.000 1.034 386 R CB -0.502 29.821 30.300 0.038 0.000 0.875 386 R HN 0.215 nan 8.270 nan 0.000 0.473 387 E N 0.647 120.852 120.200 0.008 0.000 2.498 387 E HA 0.200 4.551 4.350 0.000 0.000 0.203 387 E C 0.117 176.691 176.600 -0.043 0.000 1.013 387 E CA -0.049 56.357 56.400 0.009 0.000 0.927 387 E CB 0.465 30.213 29.700 0.080 0.000 1.012 387 E HN 0.333 nan 8.360 nan 0.000 0.482 388 L N 1.433 122.570 121.223 -0.144 0.000 2.357 388 L HA 0.241 4.581 4.340 0.000 0.000 0.273 388 L C 0.695 177.439 176.870 -0.211 0.000 1.080 388 L CA -0.444 54.275 54.840 -0.203 0.000 0.803 388 L CB 1.011 42.843 42.059 -0.378 0.000 1.174 388 L HN -0.290 nan 8.230 nan 0.000 0.443 389 K N 0.869 121.178 120.400 -0.151 0.000 2.219 389 K HA 0.078 4.398 4.320 0.000 0.000 0.258 389 K C 1.027 177.534 176.600 -0.156 0.000 1.008 389 K CA -0.554 55.660 56.287 -0.122 0.000 0.928 389 K CB 1.048 33.500 32.500 -0.081 0.000 0.983 389 K HN 0.324 nan 8.250 nan 0.000 0.484 390 V N 1.400 121.243 119.914 -0.118 0.000 2.380 390 V HA -0.312 3.808 4.120 0.000 0.000 0.251 390 V C 1.947 177.983 176.094 -0.097 0.000 1.063 390 V CA 2.390 64.626 62.300 -0.107 0.000 1.055 390 V CB -0.708 31.075 31.823 -0.066 0.000 0.657 390 V HN 0.907 nan 8.190 nan 0.000 0.455 391 D N 0.268 120.620 120.400 -0.080 0.000 2.092 391 D HA -0.210 4.430 4.640 0.000 0.000 0.193 391 D C 1.711 177.966 176.300 -0.075 0.000 0.994 391 D CA 1.788 55.750 54.000 -0.063 0.000 0.828 391 D CB -0.181 40.590 40.800 -0.049 0.000 0.963 391 D HN 0.440 nan 8.370 nan 0.000 0.450 392 D N -0.193 120.144 120.400 -0.104 0.000 2.144 392 D HA -0.124 4.516 4.640 0.000 0.000 0.200 392 D C 2.193 178.396 176.300 -0.161 0.000 0.978 392 D CA 0.724 54.653 54.000 -0.119 0.000 0.833 392 D CB -0.365 40.355 40.800 -0.134 0.000 0.961 392 D HN 0.470 nan 8.370 nan 0.000 0.470 393 Q N -0.306 119.334 119.800 -0.267 0.000 2.135 393 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 393 Q C 2.237 178.261 176.000 0.041 0.000 0.981 393 Q CA 0.953 56.580 55.803 -0.294 0.000 0.856 393 Q CB -0.115 28.374 28.738 -0.414 0.000 0.902 393 Q HN 0.363 nan 8.270 nan 0.000 0.425 394 M N 0.227 119.815 119.600 -0.020 0.000 2.200 394 M HA -0.131 4.349 4.480 0.000 0.000 0.265 394 M C 1.960 178.266 176.300 0.010 0.000 1.066 394 M CA 1.270 56.571 55.300 0.001 0.000 1.127 394 M CB -0.136 32.448 32.600 -0.026 0.000 1.379 394 M HN 0.089 nan 8.290 nan 0.000 0.420 395 K N 0.595 120.992 120.400 -0.004 0.000 2.025 395 K HA -0.064 4.256 4.320 0.000 0.000 0.207 395 K C 1.934 178.546 176.600 0.021 0.000 1.049 395 K CA 1.128 57.417 56.287 0.004 0.000 0.933 395 K CB -0.262 32.230 32.500 -0.012 0.000 0.714 395 K HN 0.336 nan 8.250 nan 0.000 0.438 396 L N 0.977 122.213 121.223 0.022 0.000 2.083 396 L HA -0.176 4.164 4.340 0.000 0.000 0.209 396 L C 2.415 179.303 176.870 0.029 0.000 1.083 396 L CA 1.003 55.852 54.840 0.015 0.000 0.752 396 L CB -0.384 41.683 42.059 0.014 0.000 0.899 396 L HN 0.181 nan 8.230 nan 0.000 0.433 397 L N -0.858 120.407 121.223 0.070 0.000 2.109 397 L HA -0.195 4.145 4.340 0.000 0.000 0.207 397 L C 2.604 179.556 176.870 0.138 0.000 1.086 397 L CA 1.116 55.992 54.840 0.060 0.000 0.760 397 L CB -0.319 41.770 42.059 0.050 0.000 0.910 397 L HN 0.332 nan 8.230 nan 0.000 0.437 398 Q N -0.542 119.325 119.800 0.112 0.000 2.224 398 Q HA -0.198 4.143 4.340 0.000 0.000 0.203 398 Q C 1.677 177.852 176.000 0.292 0.000 0.970 398 Q CA 1.340 57.247 55.803 0.173 0.000 0.865 398 Q CB -0.098 28.676 28.738 0.060 0.000 0.922 398 Q HN 0.413 nan 8.270 nan 0.000 0.445 399 N N -0.134 118.659 118.700 0.156 0.000 2.416 399 N HA -0.087 4.653 4.740 0.000 0.000 0.177 399 N C 1.151 176.685 175.510 0.040 0.000 1.036 399 N CA 1.074 54.180 53.050 0.094 0.000 0.901 399 N CB 0.245 38.757 38.487 0.041 0.000 0.976 399 N HN 0.385 nan 8.380 nan 0.000 0.444 400 C N -0.974 118.356 119.300 0.051 0.000 3.657 400 C HA 0.416 4.876 4.460 0.000 0.000 0.291 400 C C 2.278 177.233 174.990 -0.058 0.000 1.572 400 C CA -0.980 58.013 59.018 -0.042 0.000 1.818 400 C CB -1.642 26.084 27.740 -0.022 0.000 2.903 400 C HN 0.511 nan 8.230 nan 0.000 0.632 401 W N 3.360 124.642 121.300 -0.030 0.000 2.321 401 W HA -0.176 4.484 4.660 0.000 0.000 0.306 401 W C 1.934 178.447 176.519 -0.010 0.000 1.217 401 W CA 2.053 59.380 57.345 -0.030 0.000 1.257 401 W CB -1.762 27.666 29.460 -0.053 0.000 1.145 401 W HN 0.572 nan 8.180 nan 0.000 0.509 402 S N 0.449 115.435 115.700 -1.189 0.000 2.406 402 S HA -0.160 4.310 4.470 0.000 0.000 0.228 402 S C 1.657 176.021 174.600 -0.393 0.000 1.020 402 S CA 1.266 58.880 58.200 -0.977 0.000 0.965 402 S CB -0.632 61.756 63.200 -1.354 0.000 0.798 402 S HN 0.422 nan 8.310 nan 0.000 0.488 403 E N 1.117 121.134 120.200 -0.305 0.000 2.072 403 E HA 0.025 4.375 4.350 0.000 0.000 0.191 403 E C 2.027 178.596 176.600 -0.053 0.000 0.985 403 E CA 1.087 57.403 56.400 -0.140 0.000 0.801 403 E CB -0.288 29.347 29.700 -0.108 0.000 0.750 403 E HN 0.499 nan 8.360 nan 0.000 0.452 404 L N 0.728 121.930 121.223 -0.035 0.000 2.083 404 L HA -0.205 4.135 4.340 0.000 0.000 0.209 404 L C 2.459 179.361 176.870 0.054 0.000 1.083 404 L CA 0.773 55.623 54.840 0.017 0.000 0.752 404 L CB -0.281 41.807 42.059 0.048 0.000 0.899 404 L HN 0.211 nan 8.230 nan 0.000 0.433 405 L N -0.393 120.858 121.223 0.046 0.000 1.994 405 L HA -0.273 4.067 4.340 0.000 0.000 0.208 405 L C 2.502 179.433 176.870 0.102 0.000 1.071 405 L CA 1.563 56.453 54.840 0.083 0.000 0.745 405 L CB -0.326 41.777 42.059 0.074 0.000 0.892 405 L HN 0.201 nan 8.230 nan 0.000 0.431 406 I N -0.693 119.910 120.570 0.055 0.000 2.208 406 I HA -0.340 3.830 4.170 0.000 0.000 0.245 406 I C 2.484 178.693 176.117 0.153 0.000 1.097 406 I CA 1.028 62.383 61.300 0.091 0.000 1.363 406 I CB -0.249 37.764 38.000 0.022 0.000 1.051 406 I HN 0.266 nan 8.210 nan 0.000 0.413 407 L N 1.107 122.411 121.223 0.136 0.000 2.012 407 L HA -0.276 4.064 4.340 0.000 0.000 0.210 407 L C 1.978 179.024 176.870 0.293 0.000 1.073 407 L CA 2.170 57.139 54.840 0.214 0.000 0.748 407 L CB -0.868 41.312 42.059 0.201 0.000 0.891 407 L HN 0.221 nan 8.230 nan 0.000 0.431 408 D N -1.857 118.701 120.400 0.263 0.000 2.103 408 D HA -0.338 4.303 4.640 0.000 0.000 0.190 408 D C 2.246 178.639 176.300 0.155 0.000 0.997 408 D CA 1.760 55.901 54.000 0.236 0.000 0.833 408 D CB -0.100 40.811 40.800 0.184 0.000 0.961 408 D HN 0.645 nan 8.370 nan 0.000 0.447 409 H N -0.149 118.973 119.070 0.087 0.000 2.353 409 H HA -0.124 4.432 4.556 0.000 0.000 0.298 409 H C 1.968 177.323 175.328 0.045 0.000 1.103 409 H CA 1.992 58.077 56.048 0.063 0.000 1.293 409 H CB -0.330 29.468 29.762 0.061 0.000 1.372 409 H HN 0.286 nan 8.280 nan 0.000 0.501 410 I N -0.775 119.780 120.570 -0.025 0.000 2.163 410 I HA -0.271 3.899 4.170 0.000 0.000 0.240 410 I C 2.096 178.160 176.117 -0.088 0.000 1.081 410 I CA 1.559 62.814 61.300 -0.075 0.000 1.353 410 I CB -0.529 37.520 38.000 0.081 0.000 1.054 410 I HN 0.311 nan 8.210 nan 0.000 0.407 411 Y N 1.818 122.027 120.300 -0.153 0.000 2.333 411 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 411 Y C 2.716 178.345 175.900 -0.452 0.000 1.144 411 Y CA 1.483 59.361 58.100 -0.370 0.000 1.228 411 Y CB -0.192 37.629 38.460 -1.065 0.000 0.985 411 Y HN -0.007 nan 8.280 nan 0.000 0.542 412 R N -0.215 120.010 120.500 -0.459 0.000 2.092 412 R HA -0.152 4.188 4.340 0.000 0.000 0.231 412 R C 2.039 178.106 176.300 -0.389 0.000 1.119 412 R CA 1.559 57.414 56.100 -0.409 0.000 0.970 412 R CB -0.034 30.216 30.300 -0.084 0.000 0.864 412 R HN 0.318 nan 8.270 nan 0.000 0.440 413 Q N -0.035 119.563 119.800 -0.338 0.000 2.123 413 Q HA -0.058 4.282 4.340 0.000 0.000 0.199 413 Q C 2.218 178.051 176.000 -0.279 0.000 0.966 413 Q CA 1.149 56.801 55.803 -0.252 0.000 0.845 413 Q CB -0.251 28.346 28.738 -0.235 0.000 0.907 413 Q HN 0.233 nan 8.270 nan 0.000 0.439 414 V N 1.123 120.845 119.914 -0.321 0.000 2.407 414 V HA -0.190 3.930 4.120 0.000 0.000 0.248 414 V C 2.136 177.978 176.094 -0.419 0.000 1.055 414 V CA 1.811 63.945 62.300 -0.276 0.000 1.049 414 V CB -0.735 31.000 31.823 -0.146 0.000 0.662 414 V HN 0.334 nan 8.190 nan 0.000 0.455 415 A N -1.853 120.518 122.820 -0.749 0.000 2.044 415 A HA 0.007 4.327 4.320 0.000 0.000 0.213 415 A C 1.629 178.749 177.584 -0.773 0.000 1.169 415 A CA 0.743 52.253 52.037 -0.878 0.000 0.724 415 A CB -0.105 18.041 19.000 -1.423 0.000 0.840 415 A HN 0.660 nan 8.150 nan 0.000 0.463 416 H N -1.307 117.472 119.070 -0.484 0.000 3.052 416 H HA 0.284 4.840 4.556 0.000 0.000 0.257 416 H C 0.784 175.743 175.328 -0.615 0.000 1.193 416 H CA -0.011 55.652 56.048 -0.642 0.000 1.072 416 H CB -0.243 28.897 29.762 -1.035 0.000 1.685 416 H HN 0.382 nan 8.280 nan 0.000 0.630 417 G N 0.284 108.932 108.800 -0.254 0.000 2.531 417 G HA2 0.610 4.570 3.960 0.000 0.000 0.313 417 G HA3 0.610 4.570 3.960 0.000 0.000 0.313 417 G C -0.137 174.726 174.900 -0.062 0.000 1.238 417 G CA -0.375 44.659 45.100 -0.110 0.000 0.994 417 G HN 0.035 nan 8.290 nan 0.000 0.493 418 K N -1.327 119.078 120.400 0.008 0.000 2.428 418 K HA 0.192 4.512 4.320 0.000 0.000 0.279 418 K C 0.750 177.362 176.600 0.020 0.000 1.041 418 K CA -0.412 55.880 56.287 0.009 0.000 0.887 418 K CB 1.794 34.313 32.500 0.032 0.000 1.535 418 K HN 0.816 nan 8.250 nan 0.000 0.417 419 E N 0.257 120.460 120.200 0.006 0.000 2.621 419 E HA -0.292 4.058 4.350 0.000 0.000 0.252 419 E C 0.566 177.159 176.600 -0.011 0.000 0.904 419 E CA 1.861 58.256 56.400 -0.009 0.000 1.038 419 E CB -0.743 28.955 29.700 -0.002 0.000 1.056 419 E HN 0.630 nan 8.360 nan 0.000 0.502 420 G N 1.292 110.096 108.800 0.008 0.000 4.649 420 G HA2 0.397 4.357 3.960 0.000 0.000 0.312 420 G HA3 0.397 4.357 3.960 0.000 0.000 0.312 420 G C -0.701 174.299 174.900 0.167 0.000 1.403 420 G CA 0.182 45.300 45.100 0.030 0.000 1.248 420 G HN 0.580 nan 8.290 nan 0.000 0.581 421 T N -1.088 113.573 114.554 0.180 0.000 2.921 421 T HA 0.616 4.966 4.350 0.000 0.000 0.297 421 T C -0.655 174.183 174.700 0.230 0.000 1.013 421 T CA -0.858 61.367 62.100 0.209 0.000 0.990 421 T CB 1.925 70.915 68.868 0.203 0.000 1.023 421 T HN -0.075 nan 8.240 nan 0.000 0.447 422 I N 3.769 124.474 120.570 0.225 0.000 2.331 422 I HA 0.379 4.549 4.170 0.000 0.000 0.292 422 I C -0.457 175.791 176.117 0.219 0.000 0.998 422 I CA -1.273 60.156 61.300 0.214 0.000 1.267 422 I CB 0.792 38.899 38.000 0.178 0.000 1.386 422 I HN 0.745 nan 8.210 nan 0.000 0.476 423 F N 7.232 127.192 119.950 0.018 0.000 2.335 423 F HA 0.412 4.939 4.527 0.000 0.000 0.365 423 F C 0.186 175.981 175.800 -0.010 0.000 1.122 423 F CA -0.443 57.517 58.000 -0.065 0.000 1.151 423 F CB 0.441 39.357 39.000 -0.140 0.000 1.282 423 F HN 0.262 nan 8.300 nan 0.000 0.513 424 L N 5.446 126.505 121.223 -0.275 0.000 2.472 424 L HA 0.092 4.432 4.340 0.000 0.000 0.260 424 L C 1.583 178.329 176.870 -0.207 0.000 1.209 424 L CA -0.286 54.465 54.840 -0.148 0.000 0.817 424 L CB 0.536 42.524 42.059 -0.118 0.000 1.106 424 L HN 0.452 nan 8.230 nan 0.000 0.479 425 V N 0.730 120.616 119.914 -0.047 0.000 3.026 425 V HA -0.214 3.906 4.120 0.000 0.000 0.265 425 V C 2.208 178.266 176.094 -0.060 0.000 1.121 425 V CA 2.307 64.601 62.300 -0.011 0.000 1.142 425 V CB -0.450 31.398 31.823 0.042 0.000 0.730 425 V HN 1.103 nan 8.190 nan 0.000 0.503 426 T N -3.361 111.121 114.554 -0.119 0.000 3.043 426 T HA 0.279 4.629 4.350 0.000 0.000 0.263 426 T C 1.571 176.165 174.700 -0.177 0.000 1.094 426 T CA 1.129 63.167 62.100 -0.103 0.000 1.127 426 T CB 0.488 69.312 68.868 -0.075 0.000 0.905 426 T HN 1.278 nan 8.240 nan 0.000 0.490 427 G N 0.694 109.244 108.800 -0.417 0.000 2.192 427 G HA2 -0.143 3.817 3.960 0.000 0.000 0.193 427 G HA3 -0.143 3.817 3.960 0.000 0.000 0.193 427 G C -0.336 174.068 174.900 -0.827 0.000 0.999 427 G CA -0.287 44.438 45.100 -0.625 0.000 0.659 427 G HN 0.612 nan 8.290 nan 0.000 0.503 428 E N 1.409 121.252 120.200 -0.596 0.000 2.227 428 E HA 0.389 4.739 4.350 0.000 0.000 0.282 428 E C -0.124 176.310 176.600 -0.276 0.000 1.015 428 E CA -0.595 55.646 56.400 -0.264 0.000 0.823 428 E CB 0.586 30.225 29.700 -0.102 0.000 1.081 428 E HN 0.634 nan 8.360 nan 0.000 0.396 429 H N 1.079 120.093 119.070 -0.093 0.000 2.525 429 H HA 0.264 4.820 4.556 0.000 0.000 0.339 429 H C -0.229 175.126 175.328 0.046 0.000 1.109 429 H CA -0.757 55.343 56.048 0.085 0.000 1.352 429 H CB 1.258 31.154 29.762 0.225 0.000 1.461 429 H HN 0.173 nan 8.280 nan 0.000 0.533 430 V N 3.000 123.019 119.914 0.175 0.000 2.502 430 V HA -0.047 4.073 4.120 0.000 0.000 0.261 430 V C -0.186 175.968 176.094 0.101 0.000 0.996 430 V CA -0.642 61.723 62.300 0.109 0.000 1.095 430 V CB 0.097 31.962 31.823 0.070 0.000 1.325 430 V HN 0.916 nan 8.190 nan 0.000 0.574 431 D N 1.049 121.521 120.400 0.119 0.000 6.987 431 D HA -0.258 4.382 4.640 0.000 0.000 0.083 431 D C 0.911 177.292 176.300 0.135 0.000 0.967 431 D CA 1.052 55.124 54.000 0.120 0.000 0.738 431 D CB 0.498 41.345 40.800 0.078 0.000 1.484 431 D HN 0.592 nan 8.370 nan 0.000 0.835 432 Y N 3.205 123.532 120.300 0.046 0.000 2.102 432 Y HA -0.380 4.171 4.550 0.000 0.000 0.280 432 Y C 2.533 178.439 175.900 0.011 0.000 1.178 432 Y CA 2.532 60.652 58.100 0.034 0.000 1.146 432 Y CB -0.338 38.138 38.460 0.026 0.000 0.968 432 Y HN 0.558 nan 8.280 nan 0.000 0.504 433 S N -1.342 114.515 115.700 0.262 0.000 2.368 433 S HA -0.298 4.172 4.470 0.000 0.000 0.226 433 S C 1.952 176.564 174.600 0.019 0.000 1.044 433 S CA 2.030 60.318 58.200 0.147 0.000 1.062 433 S CB -1.455 61.798 63.200 0.088 0.000 0.931 433 S HN 0.559 nan 8.310 nan 0.000 0.440 434 T N 3.664 118.199 114.554 -0.031 0.000 2.529 434 T HA -0.062 4.288 4.350 0.000 0.000 0.261 434 T C 1.804 176.375 174.700 -0.216 0.000 1.110 434 T CA 1.612 63.610 62.100 -0.170 0.000 1.192 434 T CB -0.673 68.120 68.868 -0.124 0.000 0.864 434 T HN 0.258 nan 8.240 nan 0.000 0.407 435 I N 1.322 121.822 120.570 -0.117 0.000 2.182 435 I HA -0.187 3.983 4.170 0.000 0.000 0.248 435 I C 2.199 178.298 176.117 -0.030 0.000 1.073 435 I CA 1.520 62.788 61.300 -0.053 0.000 1.335 435 I CB -1.129 36.828 38.000 -0.072 0.000 1.031 435 I HN 0.291 nan 8.210 nan 0.000 0.420 436 I N 0.020 120.532 120.570 -0.097 0.000 2.830 436 I HA -0.110 4.060 4.170 0.000 0.000 0.263 436 I C 2.207 178.337 176.117 0.023 0.000 1.230 436 I CA 0.920 62.197 61.300 -0.038 0.000 1.480 436 I CB -1.058 36.939 38.000 -0.004 0.000 1.095 436 I HN 0.136 nan 8.210 nan 0.000 0.455 437 S N -1.142 114.544 115.700 -0.023 0.000 2.517 437 S HA 0.079 4.549 4.470 0.000 0.000 0.214 437 S C 1.265 175.990 174.600 0.208 0.000 0.991 437 S CA 0.091 58.312 58.200 0.036 0.000 0.906 437 S CB -0.120 63.060 63.200 -0.032 0.000 0.789 437 S HN 0.573 nan 8.310 nan 0.000 0.513 438 H N 1.245 120.357 119.070 0.070 0.000 2.592 438 H HA 0.224 4.780 4.556 0.000 0.000 0.279 438 H C 0.213 175.589 175.328 0.080 0.000 1.089 438 H CA -0.131 55.957 56.048 0.066 0.000 1.150 438 H CB 0.587 30.386 29.762 0.062 0.000 1.575 438 H HN 0.296 nan 8.280 nan 0.000 0.547 439 T N -1.824 112.859 114.554 0.214 0.000 2.906 439 T HA 0.310 4.660 4.350 0.000 0.000 0.295 439 T C -0.144 174.650 174.700 0.156 0.000 1.075 439 T CA -1.172 61.043 62.100 0.192 0.000 1.005 439 T CB 2.808 71.912 68.868 0.395 0.000 1.136 439 T HN 0.138 nan 8.240 nan 0.000 0.498 440 E N 0.529 120.802 120.200 0.121 0.000 2.392 440 E HA 0.259 4.609 4.350 0.000 0.000 0.256 440 E C 0.938 177.589 176.600 0.085 0.000 1.145 440 E CA -0.772 55.686 56.400 0.098 0.000 0.929 440 E CB 0.774 30.539 29.700 0.108 0.000 0.998 440 E HN 0.370 nan 8.360 nan 0.000 0.442 441 V N 1.267 121.210 119.914 0.047 0.000 2.427 441 V HA -0.254 3.866 4.120 0.000 0.000 0.248 441 V C 2.066 178.131 176.094 -0.049 0.000 1.051 441 V CA 2.240 64.543 62.300 0.006 0.000 1.048 441 V CB -0.847 30.982 31.823 0.009 0.000 0.666 441 V HN 0.823 nan 8.190 nan 0.000 0.456 442 A N -0.445 122.347 122.820 -0.047 0.000 2.019 442 A HA -0.206 4.114 4.320 0.000 0.000 0.219 442 A C 2.067 179.418 177.584 -0.389 0.000 1.164 442 A CA 1.893 53.845 52.037 -0.142 0.000 0.644 442 A CB -0.565 18.429 19.000 -0.010 0.000 0.805 442 A HN 0.553 nan 8.150 nan 0.000 0.449 443 F N 1.248 120.850 119.950 -0.580 0.000 2.179 443 F HA -0.027 4.500 4.527 0.000 0.000 0.292 443 F C 1.796 177.430 175.800 -0.276 0.000 1.089 443 F CA 1.463 59.096 58.000 -0.612 0.000 1.295 443 F CB -0.451 38.294 39.000 -0.425 0.000 1.041 443 F HN 0.189 nan 8.300 nan 0.000 0.487 444 N N 1.099 119.623 118.700 -0.293 0.000 2.091 444 N HA -0.275 4.465 4.740 0.000 0.000 0.193 444 N C 1.813 177.152 175.510 -0.285 0.000 1.021 444 N CA 1.536 54.405 53.050 -0.303 0.000 0.862 444 N CB -0.993 37.439 38.487 -0.093 0.000 1.018 444 N HN 0.410 nan 8.380 nan 0.000 0.429 445 N N 0.803 119.376 118.700 -0.213 0.000 2.120 445 N HA -0.093 4.647 4.740 0.000 0.000 0.188 445 N C 1.621 177.021 175.510 -0.182 0.000 1.024 445 N CA 0.772 53.731 53.050 -0.150 0.000 0.852 445 N CB -0.063 38.357 38.487 -0.112 0.000 1.003 445 N HN 0.238 nan 8.380 nan 0.000 0.424 446 L N 0.424 121.481 121.223 -0.277 0.000 1.994 446 L HA -0.177 4.163 4.340 0.000 0.000 0.208 446 L C 2.540 179.255 176.870 -0.258 0.000 1.071 446 L CA 0.683 55.376 54.840 -0.245 0.000 0.745 446 L CB -0.649 41.252 42.059 -0.264 0.000 0.892 446 L HN 0.164 nan 8.230 nan 0.000 0.431 447 L N -0.376 120.574 121.223 -0.456 0.000 2.043 447 L HA -0.274 4.066 4.340 0.000 0.000 0.212 447 L C 2.763 179.569 176.870 -0.107 0.000 1.075 447 L CA 2.054 56.667 54.840 -0.378 0.000 0.752 447 L CB -0.626 41.047 42.059 -0.644 0.000 0.891 447 L HN 0.208 nan 8.230 nan 0.000 0.432 448 S N -1.402 114.257 115.700 -0.069 0.000 2.383 448 S HA -0.106 4.364 4.470 0.000 0.000 0.227 448 S C 2.018 176.633 174.600 0.026 0.000 1.026 448 S CA 1.136 59.384 58.200 0.081 0.000 0.981 448 S CB -0.295 62.949 63.200 0.073 0.000 0.818 448 S HN 0.476 nan 8.310 nan 0.000 0.472 449 L N 0.936 122.143 121.223 -0.027 0.000 2.046 449 L HA -0.066 4.274 4.340 0.000 0.000 0.208 449 L C 2.913 179.781 176.870 -0.003 0.000 1.077 449 L CA 1.253 56.079 54.840 -0.025 0.000 0.747 449 L CB -0.655 41.377 42.059 -0.045 0.000 0.896 449 L HN 0.405 nan 8.230 nan 0.000 0.432 450 A N -1.030 121.796 122.820 0.011 0.000 1.930 450 A HA -0.205 4.115 4.320 0.000 0.000 0.217 450 A C 2.194 179.827 177.584 0.082 0.000 1.175 450 A CA 1.174 53.250 52.037 0.065 0.000 0.627 450 A CB -0.356 18.719 19.000 0.126 0.000 0.815 450 A HN 0.364 nan 8.150 nan 0.000 0.443 451 Q N -0.531 119.331 119.800 0.103 0.000 2.364 451 Q HA -0.124 4.216 4.340 0.000 0.000 0.207 451 Q C 1.716 177.731 176.000 0.025 0.000 0.970 451 Q CA 1.167 57.028 55.803 0.097 0.000 0.888 451 Q CB -0.100 28.752 28.738 0.191 0.000 0.951 451 Q HN 0.845 nan 8.270 nan 0.000 0.469 452 E N -0.332 119.874 120.200 0.009 0.000 2.072 452 E HA -0.128 4.222 4.350 0.000 0.000 0.190 452 E C 1.695 178.278 176.600 -0.029 0.000 0.982 452 E CA 0.291 56.680 56.400 -0.019 0.000 0.803 452 E CB 0.247 29.934 29.700 -0.023 0.000 0.755 452 E HN 0.115 nan 8.360 nan 0.000 0.453 453 L N 0.148 121.356 121.223 -0.025 0.000 2.056 453 L HA -0.169 4.171 4.340 0.000 0.000 0.207 453 L C 2.288 179.130 176.870 -0.047 0.000 1.078 453 L CA 1.102 55.916 54.840 -0.045 0.000 0.749 453 L CB -0.666 41.371 42.059 -0.037 0.000 0.901 453 L HN 0.057 nan 8.230 nan 0.000 0.433 454 V N -1.177 118.722 119.914 -0.025 0.000 2.282 454 V HA -0.320 3.800 4.120 0.000 0.000 0.249 454 V C 2.446 178.518 176.094 -0.036 0.000 1.057 454 V CA 1.737 64.018 62.300 -0.031 0.000 1.032 454 V CB -0.576 31.226 31.823 -0.034 0.000 0.645 454 V HN 0.255 nan 8.190 nan 0.000 0.447 455 V N -0.245 119.646 119.914 -0.037 0.000 2.261 455 V HA -0.289 3.831 4.120 0.000 0.000 0.246 455 V C 2.562 178.631 176.094 -0.042 0.000 1.047 455 V CA 2.295 64.570 62.300 -0.041 0.000 1.015 455 V CB -0.817 30.979 31.823 -0.045 0.000 0.642 455 V HN 0.461 nan 8.190 nan 0.000 0.446 456 R N -0.180 120.290 120.500 -0.051 0.000 2.080 456 R HA -0.116 4.224 4.340 0.000 0.000 0.236 456 R C 2.277 178.535 176.300 -0.069 0.000 1.137 456 R CA 1.546 57.609 56.100 -0.062 0.000 0.943 456 R CB -0.481 29.773 30.300 -0.078 0.000 0.846 456 R HN 0.398 nan 8.270 nan 0.000 0.431 457 L N 0.054 121.227 121.223 -0.084 0.000 2.265 457 L HA -0.120 4.220 4.340 0.000 0.000 0.215 457 L C 2.517 179.406 176.870 0.031 0.000 1.117 457 L CA 1.188 55.981 54.840 -0.079 0.000 0.782 457 L CB -0.438 41.547 42.059 -0.124 0.000 0.914 457 L HN 0.203 nan 8.230 nan 0.000 0.441 458 R N 0.008 120.511 120.500 0.006 0.000 2.115 458 R HA -0.061 4.279 4.340 0.000 0.000 0.226 458 R C 2.373 178.676 176.300 0.003 0.000 1.100 458 R CA 1.210 57.314 56.100 0.006 0.000 0.980 458 R CB 0.079 30.366 30.300 -0.023 0.000 0.875 458 R HN 0.145 nan 8.270 nan 0.000 0.445 459 S N 0.164 115.858 115.700 -0.011 0.000 2.436 459 S HA 0.037 4.507 4.470 0.000 0.000 0.228 459 S C 1.430 176.023 174.600 -0.012 0.000 1.014 459 S CA 0.562 58.755 58.200 -0.012 0.000 0.950 459 S CB 0.097 63.284 63.200 -0.022 0.000 0.784 459 S HN 0.276 nan 8.310 nan 0.000 0.504 460 L N 0.920 122.130 121.223 -0.022 0.000 2.591 460 L HA 0.178 4.518 4.340 0.000 0.000 0.228 460 L C 0.361 177.195 176.870 -0.060 0.000 1.133 460 L CA 0.239 55.053 54.840 -0.045 0.000 0.880 460 L CB -0.334 41.682 42.059 -0.072 0.000 1.033 460 L HN 0.259 nan 8.230 nan 0.000 0.450 461 Q N -0.340 119.461 119.800 0.001 0.000 2.478 461 Q HA -0.246 4.094 4.340 0.000 0.000 0.286 461 Q C -0.165 175.854 176.000 0.033 0.000 1.299 461 Q CA 0.169 55.981 55.803 0.016 0.000 0.826 461 Q CB -1.539 27.206 28.738 0.012 0.000 1.199 461 Q HN 0.280 nan 8.270 nan 0.000 0.451 462 F N 2.727 122.637 119.950 -0.066 0.000 2.557 462 F HA 0.098 4.625 4.527 0.000 0.000 0.384 462 F C 0.771 176.631 175.800 0.100 0.000 1.057 462 F CA 0.015 58.016 58.000 0.002 0.000 1.169 462 F CB 0.297 39.318 39.000 0.035 0.000 1.070 462 F HN 0.234 nan 8.300 nan 0.000 0.554 463 D N 3.224 123.614 120.400 -0.016 0.000 2.494 463 D HA 0.157 4.797 4.640 0.000 0.000 0.259 463 D C 0.808 177.011 176.300 -0.161 0.000 1.109 463 D CA -0.531 53.465 54.000 -0.006 0.000 1.040 463 D CB 0.418 41.346 40.800 0.213 0.000 1.175 463 D HN 0.568 nan 8.370 nan 0.000 0.584 464 Q N -0.529 119.253 119.800 -0.030 0.000 2.084 464 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 464 Q C 1.852 177.740 176.000 -0.187 0.000 0.978 464 Q CA 1.350 57.071 55.803 -0.138 0.000 0.844 464 Q CB 0.040 28.779 28.738 0.001 0.000 0.898 464 Q HN 0.421 nan 8.270 nan 0.000 0.426 465 R N 0.274 120.673 120.500 -0.169 0.000 2.105 465 R HA -0.167 4.174 4.340 0.000 0.000 0.239 465 R C 2.086 178.208 176.300 -0.296 0.000 1.135 465 R CA 1.938 57.844 56.100 -0.324 0.000 0.967 465 R CB -0.066 29.843 30.300 -0.651 0.000 0.861 465 R HN 0.410 nan 8.270 nan 0.000 0.442 466 E N -0.541 119.565 120.200 -0.157 0.000 2.158 466 E HA -0.145 4.205 4.350 0.000 0.000 0.191 466 E C 1.517 178.152 176.600 0.058 0.000 0.982 466 E CA 0.676 57.112 56.400 0.060 0.000 0.823 466 E CB -0.120 29.781 29.700 0.335 0.000 0.766 466 E HN 0.242 nan 8.360 nan 0.000 0.468 467 F N 1.888 121.554 119.950 -0.473 0.000 2.134 467 F HA -0.196 4.331 4.527 0.000 0.000 0.299 467 F C 2.100 177.728 175.800 -0.285 0.000 1.097 467 F CA 1.374 59.047 58.000 -0.545 0.000 1.264 467 F CB -0.403 37.784 39.000 -1.355 0.000 1.001 467 F HN -0.084 nan 8.300 nan 0.000 0.479 468 V N -1.881 117.712 119.914 -0.535 0.000 2.515 468 V HA -0.223 3.898 4.120 0.000 0.000 0.250 468 V C 2.398 178.398 176.094 -0.157 0.000 1.058 468 V CA 1.674 63.700 62.300 -0.455 0.000 1.064 468 V CB -1.936 29.749 31.823 -0.230 0.000 0.675 468 V HN 0.475 nan 8.190 nan 0.000 0.461 469 C N 0.327 119.563 119.300 -0.107 0.000 2.440 469 C HA 0.042 4.502 4.460 0.000 0.000 0.278 469 C C 2.740 177.788 174.990 0.096 0.000 1.295 469 C CA 1.057 60.085 59.018 0.016 0.000 1.738 469 C CB -1.214 26.548 27.740 0.037 0.000 1.987 469 C HN 0.596 nan 8.230 nan 0.000 0.492 470 L N 0.332 121.585 121.223 0.049 0.000 2.156 470 L HA -0.113 4.227 4.340 0.000 0.000 0.208 470 L C 2.553 179.442 176.870 0.032 0.000 1.095 470 L CA 1.353 56.236 54.840 0.071 0.000 0.770 470 L CB -0.648 41.490 42.059 0.132 0.000 0.914 470 L HN 0.382 nan 8.230 nan 0.000 0.439 471 K N -0.124 120.208 120.400 -0.113 0.000 2.063 471 K HA -0.169 4.151 4.320 0.000 0.000 0.208 471 K C 1.980 178.695 176.600 0.192 0.000 1.048 471 K CA 1.530 57.744 56.287 -0.122 0.000 0.928 471 K CB -0.187 32.008 32.500 -0.509 0.000 0.713 471 K HN 0.055 nan 8.250 nan 0.000 0.442 472 F N 0.891 120.945 119.950 0.173 0.000 2.325 472 F HA -0.055 4.472 4.527 0.000 0.000 0.299 472 F C 1.848 177.822 175.800 0.289 0.000 1.090 472 F CA 0.879 59.076 58.000 0.328 0.000 1.392 472 F CB -0.097 39.040 39.000 0.228 0.000 1.053 472 F HN -0.047 nan 8.300 nan 0.000 0.521 473 L N -1.294 120.118 121.223 0.315 0.000 2.240 473 L HA -0.121 4.219 4.340 0.000 0.000 0.211 473 L C 2.119 179.085 176.870 0.160 0.000 1.106 473 L CA 0.484 55.453 54.840 0.215 0.000 0.793 473 L CB -0.443 41.702 42.059 0.143 0.000 0.927 473 L HN -0.023 nan 8.230 nan 0.000 0.446 474 V N -0.440 119.550 119.914 0.126 0.000 2.535 474 V HA -0.197 3.923 4.120 0.000 0.000 0.246 474 V C 2.164 178.291 176.094 0.054 0.000 1.045 474 V CA 0.992 63.331 62.300 0.066 0.000 1.058 474 V CB 0.013 31.855 31.823 0.031 0.000 0.689 474 V HN 0.283 nan 8.190 nan 0.000 0.461 475 L N -0.596 120.668 121.223 0.068 0.000 2.044 475 L HA 0.115 4.455 4.340 0.000 0.000 0.205 475 L C 1.107 177.899 176.870 -0.130 0.000 1.075 475 L CA 1.789 56.584 54.840 -0.075 0.000 0.747 475 L CB -0.460 41.469 42.059 -0.217 0.000 0.903 475 L HN 0.248 nan 8.230 nan 0.000 0.435 476 F N 0.619 120.595 119.950 0.043 0.000 2.606 476 F HA 0.299 4.826 4.527 0.000 0.000 0.347 476 F C 0.921 176.760 175.800 0.066 0.000 1.207 476 F CA -0.233 57.817 58.000 0.083 0.000 1.306 476 F CB -0.442 38.631 39.000 0.123 0.000 1.657 476 F HN -0.067 nan 8.300 nan 0.000 0.606 477 S N 0.009 115.776 115.700 0.111 0.000 2.513 477 S HA 0.179 4.649 4.470 0.000 0.000 0.276 477 S C 1.233 175.878 174.600 0.076 0.000 1.254 477 S CA -0.513 57.739 58.200 0.086 0.000 1.053 477 S CB 0.891 64.117 63.200 0.043 0.000 0.958 477 S HN 0.411 nan 8.310 nan 0.000 0.491 478 S N 3.438 119.183 115.700 0.075 0.000 2.562 478 S HA 0.025 4.496 4.470 0.000 0.000 0.221 478 S C 0.446 175.069 174.600 0.039 0.000 0.975 478 S CA 0.260 58.496 58.200 0.060 0.000 0.918 478 S CB -0.157 63.077 63.200 0.058 0.000 0.772 478 S HN 0.776 nan 8.310 nan 0.000 0.531 479 D N 1.260 121.680 120.400 0.033 0.000 2.323 479 D HA 0.127 4.767 4.640 0.000 0.000 0.239 479 D C -0.373 175.938 176.300 0.018 0.000 1.129 479 D CA 0.184 54.197 54.000 0.022 0.000 0.865 479 D CB 0.211 41.021 40.800 0.018 0.000 0.913 479 D HN 0.102 nan 8.370 nan 0.000 0.517 480 V N 1.847 121.773 119.914 0.019 0.000 2.439 480 V HA 0.200 4.320 4.120 0.000 0.000 0.282 480 V C 0.362 176.463 176.094 0.012 0.000 1.039 480 V CA -0.776 61.532 62.300 0.014 0.000 0.913 480 V CB 1.430 33.259 31.823 0.010 0.000 0.983 480 V HN 0.056 nan 8.190 nan 0.000 0.460 481 K N 3.819 124.225 120.400 0.010 0.000 2.123 481 K HA 0.535 4.855 4.320 0.000 0.000 0.248 481 K C -0.112 176.490 176.600 0.004 0.000 0.969 481 K CA -0.828 55.463 56.287 0.007 0.000 0.882 481 K CB 0.826 33.331 32.500 0.007 0.000 1.080 481 K HN 0.559 nan 8.250 nan 0.000 0.441 482 N N 0.126 118.828 118.700 0.002 0.000 2.815 482 N HA -0.146 4.594 4.740 0.000 0.000 0.249 482 N C -0.924 174.583 175.510 -0.006 0.000 1.114 482 N CA 0.483 53.532 53.050 -0.002 0.000 0.717 482 N CB -1.405 37.081 38.487 -0.002 0.000 1.074 482 N HN 0.572 nan 8.380 nan 0.000 0.555 483 L N 0.808 122.029 121.223 -0.004 0.000 2.349 483 L HA 0.171 4.511 4.340 0.000 0.000 0.275 483 L C 1.943 178.807 176.870 -0.010 0.000 1.115 483 L CA -0.178 54.656 54.840 -0.010 0.000 0.820 483 L CB 0.997 43.054 42.059 -0.003 0.000 1.135 483 L HN 0.071 nan 8.230 nan 0.000 0.445 484 E N 1.918 122.107 120.200 -0.018 0.000 2.028 484 E HA -0.153 4.197 4.350 0.000 0.000 0.191 484 E C 0.463 177.058 176.600 -0.008 0.000 0.988 484 E CA 1.055 57.446 56.400 -0.015 0.000 0.799 484 E CB 0.243 29.928 29.700 -0.024 0.000 0.755 484 E HN 0.500 nan 8.360 nan 0.000 0.447 485 N N 1.234 119.929 118.700 -0.008 0.000 3.194 485 N HA 0.007 4.748 4.740 0.000 0.000 0.271 485 N C 0.742 176.265 175.510 0.021 0.000 1.308 485 N CA -0.063 52.991 53.050 0.006 0.000 1.042 485 N CB 0.485 38.976 38.487 0.006 0.000 1.310 485 N HN 0.068 nan 8.380 nan 0.000 0.502 486 L N 2.381 123.615 121.223 0.019 0.000 2.093 486 L HA -0.082 4.258 4.340 0.000 0.000 0.208 486 L C 1.903 178.796 176.870 0.038 0.000 1.085 486 L CA 1.817 56.675 54.840 0.030 0.000 0.755 486 L CB -0.166 41.906 42.059 0.022 0.000 0.904 486 L HN 0.457 nan 8.230 nan 0.000 0.435 487 Q N -0.940 118.876 119.800 0.027 0.000 2.096 487 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 487 Q C 2.165 178.179 176.000 0.024 0.000 0.982 487 Q CA 1.795 57.611 55.803 0.021 0.000 0.850 487 Q CB -0.503 28.242 28.738 0.011 0.000 0.901 487 Q HN 0.502 nan 8.270 nan 0.000 0.422 488 L N 0.289 121.535 121.223 0.039 0.000 2.017 488 L HA -0.133 4.207 4.340 0.000 0.000 0.208 488 L C 2.117 179.041 176.870 0.091 0.000 1.073 488 L CA 1.552 56.421 54.840 0.049 0.000 0.745 488 L CB -0.770 41.337 42.059 0.081 0.000 0.894 488 L HN -0.027 nan 8.230 nan 0.000 0.432 489 V N 0.215 120.235 119.914 0.176 0.000 2.332 489 V HA -0.290 3.830 4.120 0.000 0.000 0.248 489 V C 2.550 178.754 176.094 0.182 0.000 1.055 489 V CA 2.149 64.641 62.300 0.321 0.000 1.038 489 V CB -0.728 31.237 31.823 0.236 0.000 0.651 489 V HN 0.536 nan 8.190 nan 0.000 0.450 490 E N -0.102 120.151 120.200 0.089 0.000 2.347 490 E HA -0.068 4.282 4.350 0.000 0.000 0.196 490 E C 2.216 178.812 176.600 -0.007 0.000 1.008 490 E CA 0.848 57.276 56.400 0.046 0.000 0.852 490 E CB -0.218 29.503 29.700 0.034 0.000 0.783 490 E HN 0.678 nan 8.360 nan 0.000 0.505 491 G N 0.931 109.705 108.800 -0.044 0.000 2.395 491 G HA2 -0.161 3.799 3.960 0.000 0.000 0.214 491 G HA3 -0.161 3.799 3.960 0.000 0.000 0.214 491 G C 1.725 176.490 174.900 -0.225 0.000 1.177 491 G CA 0.199 45.231 45.100 -0.113 0.000 0.794 491 G HN 0.081 nan 8.290 nan 0.000 0.532 492 V N 0.758 120.471 119.914 -0.334 0.000 2.282 492 V HA -0.311 3.809 4.120 0.000 0.000 0.249 492 V C 2.797 178.704 176.094 -0.310 0.000 1.057 492 V CA 2.461 64.402 62.300 -0.599 0.000 1.032 492 V CB -0.685 30.565 31.823 -0.955 0.000 0.645 492 V HN 0.468 nan 8.190 nan 0.000 0.447 493 Q N -0.481 119.250 119.800 -0.114 0.000 2.077 493 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 493 Q C 2.326 178.322 176.000 -0.007 0.000 0.989 493 Q CA 2.285 58.093 55.803 0.008 0.000 0.853 493 Q CB -0.124 28.658 28.738 0.073 0.000 0.907 493 Q HN 0.697 nan 8.270 nan 0.000 0.418 494 E N -0.651 119.527 120.200 -0.038 0.000 2.208 494 E HA -0.190 4.160 4.350 0.000 0.000 0.193 494 E C 1.981 178.550 176.600 -0.052 0.000 0.988 494 E CA 0.602 56.986 56.400 -0.027 0.000 0.828 494 E CB 0.181 29.861 29.700 -0.032 0.000 0.763 494 E HN 0.233 nan 8.360 nan 0.000 0.478 495 Q N 0.115 119.845 119.800 -0.117 0.000 2.079 495 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 495 Q C 2.006 177.957 176.000 -0.081 0.000 0.974 495 Q CA 1.103 56.825 55.803 -0.134 0.000 0.840 495 Q CB 0.029 28.596 28.738 -0.285 0.000 0.898 495 Q HN 0.107 nan 8.270 nan 0.000 0.430 496 V N 0.429 120.300 119.914 -0.071 0.000 2.407 496 V HA -0.193 3.927 4.120 0.000 0.000 0.245 496 V C 1.718 177.848 176.094 0.060 0.000 1.041 496 V CA 1.819 64.113 62.300 -0.010 0.000 1.040 496 V CB -0.665 31.172 31.823 0.023 0.000 0.671 496 V HN 0.427 nan 8.190 nan 0.000 0.455 497 N N 0.504 119.258 118.700 0.089 0.000 2.069 497 N HA -0.190 4.550 4.740 0.000 0.000 0.191 497 N C 1.966 177.518 175.510 0.070 0.000 1.031 497 N CA 1.346 54.503 53.050 0.179 0.000 0.852 497 N CB -0.306 38.298 38.487 0.194 0.000 1.018 497 N HN 0.471 nan 8.380 nan 0.000 0.423 498 A N 1.060 123.882 122.820 0.004 0.000 1.908 498 A HA -0.085 4.235 4.320 0.000 0.000 0.218 498 A C 2.295 179.855 177.584 -0.040 0.000 1.181 498 A CA 1.818 53.824 52.037 -0.053 0.000 0.627 498 A CB -0.866 18.111 19.000 -0.039 0.000 0.818 498 A HN 0.385 nan 8.150 nan 0.000 0.445 499 A N -0.611 122.209 122.820 0.001 0.000 1.873 499 A HA -0.014 4.306 4.320 0.000 0.000 0.215 499 A C 2.122 179.752 177.584 0.076 0.000 1.186 499 A CA 1.698 53.752 52.037 0.028 0.000 0.616 499 A CB -0.649 18.357 19.000 0.009 0.000 0.823 499 A HN 0.688 nan 8.150 nan 0.000 0.442 500 L N -0.754 120.533 121.223 0.108 0.000 2.083 500 L HA -0.111 4.229 4.340 0.000 0.000 0.209 500 L C 2.208 179.181 176.870 0.172 0.000 1.083 500 L CA 1.884 56.858 54.840 0.223 0.000 0.752 500 L CB -0.608 41.660 42.059 0.347 0.000 0.899 500 L HN 0.387 nan 8.230 nan 0.000 0.433 501 L N -0.451 120.671 121.223 -0.168 0.000 1.988 501 L HA -0.185 4.155 4.340 0.000 0.000 0.207 501 L C 2.265 179.041 176.870 -0.157 0.000 1.071 501 L CA 2.145 56.673 54.840 -0.520 0.000 0.744 501 L CB -1.207 40.355 42.059 -0.828 0.000 0.893 501 L HN 0.354 nan 8.230 nan 0.000 0.433 502 D N -1.571 118.780 120.400 -0.082 0.000 2.133 502 D HA -0.328 4.312 4.640 0.000 0.000 0.192 502 D C 2.145 178.483 176.300 0.064 0.000 1.001 502 D CA 1.933 55.929 54.000 -0.008 0.000 0.844 502 D CB -0.338 40.474 40.800 0.020 0.000 0.944 502 D HN 0.535 nan 8.370 nan 0.000 0.447 503 Y N 1.040 121.350 120.300 0.017 0.000 2.089 503 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 503 Y C 2.676 178.655 175.900 0.131 0.000 1.139 503 Y CA 3.236 61.378 58.100 0.070 0.000 1.123 503 Y CB -1.019 37.496 38.460 0.092 0.000 0.980 503 Y HN 0.122 nan 8.280 nan 0.000 0.493 504 T N -2.033 112.617 114.554 0.160 0.000 2.833 504 T HA -0.212 4.138 4.350 0.000 0.000 0.269 504 T C 2.002 176.753 174.700 0.085 0.000 1.054 504 T CA 1.512 63.699 62.100 0.146 0.000 1.135 504 T CB -1.306 67.722 68.868 0.266 0.000 0.869 504 T HN 0.315 nan 8.240 nan 0.000 0.466 505 V N 0.480 120.411 119.914 0.028 0.000 2.407 505 V HA -0.058 4.062 4.120 0.000 0.000 0.245 505 V C 2.624 178.698 176.094 -0.034 0.000 1.041 505 V CA 1.597 63.903 62.300 0.010 0.000 1.040 505 V CB -1.050 30.765 31.823 -0.014 0.000 0.671 505 V HN 0.742 nan 8.190 nan 0.000 0.455 506 C N 1.207 120.464 119.300 -0.072 0.000 2.435 506 C HA -0.016 4.444 4.460 0.000 0.000 0.279 506 C C 2.472 177.354 174.990 -0.181 0.000 1.321 506 C CA 1.309 60.267 59.018 -0.100 0.000 1.752 506 C CB -1.559 26.135 27.740 -0.076 0.000 1.959 506 C HN 0.710 nan 8.230 nan 0.000 0.500 507 N N -1.357 117.158 118.700 -0.307 0.000 2.322 507 N HA 0.076 4.816 4.740 0.000 0.000 0.181 507 N C -0.311 174.809 175.510 -0.651 0.000 1.088 507 N CA 0.619 53.362 53.050 -0.511 0.000 0.885 507 N CB 0.377 38.356 38.487 -0.846 0.000 1.013 507 N HN 0.560 nan 8.380 nan 0.000 0.472 508 Y N 0.226 120.427 120.300 -0.164 0.000 2.614 508 Y HA 0.281 4.831 4.550 0.000 0.000 0.296 508 Y C -1.713 174.159 175.900 -0.047 0.000 0.942 508 Y CA -1.385 56.668 58.100 -0.077 0.000 1.111 508 Y CB 0.993 39.428 38.460 -0.042 0.000 1.182 508 Y HN -0.020 nan 8.280 nan 0.000 0.624 509 P HA -0.241 nan 4.420 nan 0.000 0.217 509 P C 1.061 178.384 177.300 0.038 0.000 1.148 509 P CA 1.563 64.675 63.100 0.021 0.000 0.834 509 P CB 0.597 32.287 31.700 -0.018 0.000 0.783 510 Q N -0.304 119.522 119.800 0.044 0.000 2.291 510 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 510 Q C 1.254 177.287 176.000 0.057 0.000 0.970 510 Q CA 0.889 56.717 55.803 0.043 0.000 0.876 510 Q CB -0.614 28.147 28.738 0.038 0.000 0.935 510 Q HN 0.482 nan 8.270 nan 0.000 0.455 511 Q N 0.732 120.584 119.800 0.086 0.000 2.553 511 Q HA 0.083 4.423 4.340 0.000 0.000 0.221 511 Q C 0.477 176.516 176.000 0.065 0.000 1.219 511 Q CA -0.120 55.727 55.803 0.074 0.000 0.955 511 Q CB 0.397 29.187 28.738 0.087 0.000 1.399 511 Q HN 0.173 nan 8.270 nan 0.000 0.551 512 T N 1.564 116.147 114.554 0.049 0.000 2.656 512 T HA -0.263 4.087 4.350 0.000 0.000 0.262 512 T C 0.792 175.529 174.700 0.061 0.000 1.070 512 T CA 1.948 64.076 62.100 0.046 0.000 1.160 512 T CB -0.019 68.869 68.868 0.033 0.000 0.855 512 T HN 0.417 nan 8.240 nan 0.000 0.456 513 E N -0.035 120.199 120.200 0.057 0.000 3.846 513 E HA 0.327 4.677 4.350 0.000 0.000 0.216 513 E C 0.869 177.508 176.600 0.065 0.000 1.092 513 E CA -0.216 56.229 56.400 0.074 0.000 1.370 513 E CB 0.260 29.992 29.700 0.053 0.000 1.227 513 E HN 0.288 nan 8.360 nan 0.000 0.442 514 K N 0.231 120.677 120.400 0.078 0.000 2.026 514 K HA -0.140 4.180 4.320 0.000 0.000 0.208 514 K C 1.555 178.207 176.600 0.086 0.000 1.048 514 K CA 1.539 57.854 56.287 0.046 0.000 0.929 514 K CB -0.363 32.154 32.500 0.029 0.000 0.713 514 K HN 0.285 nan 8.250 nan 0.000 0.439 515 F N 1.027 120.989 119.950 0.019 0.000 2.043 515 F HA -0.108 4.419 4.527 0.000 0.000 0.297 515 F C 2.033 177.840 175.800 0.012 0.000 1.121 515 F CA 2.361 60.380 58.000 0.032 0.000 1.199 515 F CB -1.052 37.974 39.000 0.043 0.000 0.968 515 F HN 0.156 nan 8.300 nan 0.000 0.478 516 G N -0.416 108.340 108.800 -0.073 0.000 2.446 516 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 516 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 516 G C 1.514 176.295 174.900 -0.199 0.000 1.168 516 G CA 0.750 45.735 45.100 -0.192 0.000 0.771 516 G HN 0.362 nan 8.290 nan 0.000 0.551 517 Q N 0.115 119.844 119.800 -0.117 0.000 2.096 517 Q HA 0.001 4.341 4.340 0.000 0.000 0.204 517 Q C 2.809 178.707 176.000 -0.170 0.000 0.982 517 Q CA 0.805 56.537 55.803 -0.119 0.000 0.850 517 Q CB -0.500 28.189 28.738 -0.082 0.000 0.901 517 Q HN 0.518 nan 8.270 nan 0.000 0.422 518 L N 0.064 121.174 121.223 -0.189 0.000 2.012 518 L HA -0.200 4.140 4.340 0.000 0.000 0.210 518 L C 2.437 179.167 176.870 -0.235 0.000 1.073 518 L CA 0.968 55.678 54.840 -0.216 0.000 0.748 518 L CB -0.538 41.447 42.059 -0.123 0.000 0.891 518 L HN 0.205 nan 8.230 nan 0.000 0.431 519 L N -0.599 120.437 121.223 -0.312 0.000 2.131 519 L HA -0.224 4.116 4.340 0.000 0.000 0.210 519 L C 2.461 179.221 176.870 -0.183 0.000 1.092 519 L CA 0.949 55.626 54.840 -0.272 0.000 0.759 519 L CB -0.423 41.398 42.059 -0.398 0.000 0.903 519 L HN 0.318 nan 8.230 nan 0.000 0.435 520 L N -0.609 120.510 121.223 -0.174 0.000 2.353 520 L HA -0.194 4.146 4.340 0.000 0.000 0.220 520 L C 2.645 179.449 176.870 -0.110 0.000 1.133 520 L CA 0.548 55.314 54.840 -0.123 0.000 0.798 520 L CB -0.372 41.622 42.059 -0.108 0.000 0.922 520 L HN 0.223 nan 8.230 nan 0.000 0.445 521 R N 0.020 120.440 120.500 -0.133 0.000 2.115 521 R HA -0.020 4.320 4.340 0.000 0.000 0.226 521 R C 2.105 178.351 176.300 -0.090 0.000 1.100 521 R CA 0.952 56.977 56.100 -0.124 0.000 0.980 521 R CB -0.622 29.570 30.300 -0.181 0.000 0.875 521 R HN 0.299 nan 8.270 nan 0.000 0.445 522 L N 0.290 121.463 121.223 -0.083 0.000 2.046 522 L HA -0.112 4.228 4.340 0.000 0.000 0.208 522 L C -0.647 176.195 176.870 -0.047 0.000 1.077 522 L CA 1.370 56.178 54.840 -0.053 0.000 0.747 522 L CB -1.325 40.709 42.059 -0.042 0.000 0.896 522 L HN 0.116 nan 8.230 nan 0.000 0.432 523 P HA -0.120 nan 4.420 nan 0.000 0.221 523 P C 1.209 178.483 177.300 -0.043 0.000 1.150 523 P CA 1.087 64.162 63.100 -0.042 0.000 0.800 523 P CB 0.099 31.774 31.700 -0.041 0.000 0.787 524 E N -0.619 119.552 120.200 -0.048 0.000 2.112 524 E HA -0.062 4.288 4.350 0.000 0.000 0.190 524 E C 1.958 178.533 176.600 -0.041 0.000 0.979 524 E CA 0.732 57.105 56.400 -0.045 0.000 0.814 524 E CB -0.454 29.215 29.700 -0.052 0.000 0.762 524 E HN 0.257 nan 8.360 nan 0.000 0.460 525 I N 0.986 121.532 120.570 -0.041 0.000 2.286 525 I HA -0.256 3.914 4.170 0.000 0.000 0.248 525 I C 2.655 178.744 176.117 -0.046 0.000 1.115 525 I CA 0.860 62.140 61.300 -0.033 0.000 1.392 525 I CB -0.108 37.880 38.000 -0.021 0.000 1.065 525 I HN 0.013 nan 8.210 nan 0.000 0.418 526 R N 1.600 122.071 120.500 -0.049 0.000 2.075 526 R HA -0.148 4.192 4.340 0.000 0.000 0.230 526 R C 2.352 178.619 176.300 -0.056 0.000 1.140 526 R CA 1.972 58.037 56.100 -0.058 0.000 0.928 526 R CB -0.653 29.619 30.300 -0.046 0.000 0.834 526 R HN 0.279 nan 8.270 nan 0.000 0.429 527 A N 0.339 123.133 122.820 -0.043 0.000 2.084 527 A HA -0.147 4.173 4.320 0.000 0.000 0.221 527 A C 2.193 179.756 177.584 -0.036 0.000 1.161 527 A CA 1.750 53.766 52.037 -0.036 0.000 0.653 527 A CB -0.701 18.281 19.000 -0.030 0.000 0.802 527 A HN 0.470 nan 8.150 nan 0.000 0.457 528 I N -0.093 120.453 120.570 -0.041 0.000 2.400 528 I HA -0.162 4.008 4.170 0.000 0.000 0.248 528 I C 2.770 178.858 176.117 -0.048 0.000 1.109 528 I CA 1.257 62.534 61.300 -0.039 0.000 1.425 528 I CB -0.270 37.708 38.000 -0.035 0.000 1.094 528 I HN 0.476 nan 8.210 nan 0.000 0.425 529 S N 0.955 116.608 115.700 -0.078 0.000 2.442 529 S HA -0.134 4.337 4.470 0.000 0.000 0.236 529 S C 1.901 176.436 174.600 -0.107 0.000 1.007 529 S CA 0.768 58.889 58.200 -0.132 0.000 0.965 529 S CB -0.290 62.781 63.200 -0.215 0.000 0.773 529 S HN 0.359 nan 8.310 nan 0.000 0.504 530 K N 1.066 121.428 120.400 -0.065 0.000 2.031 530 K HA -0.023 4.297 4.320 0.000 0.000 0.205 530 K C 2.562 179.172 176.600 0.016 0.000 1.049 530 K CA 1.442 57.711 56.287 -0.030 0.000 0.939 530 K CB -0.311 32.175 32.500 -0.022 0.000 0.717 530 K HN 0.550 nan 8.250 nan 0.000 0.438 531 Q N 0.236 120.048 119.800 0.019 0.000 2.167 531 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 531 Q C 2.135 178.204 176.000 0.114 0.000 0.970 531 Q CA 1.170 57.006 55.803 0.055 0.000 0.855 531 Q CB -0.132 28.618 28.738 0.020 0.000 0.911 531 Q HN 0.299 nan 8.270 nan 0.000 0.438 532 A N 1.714 124.583 122.820 0.082 0.000 1.845 532 A HA -0.254 4.066 4.320 0.000 0.000 0.215 532 A C 1.860 179.578 177.584 0.223 0.000 1.195 532 A CA 1.644 53.770 52.037 0.148 0.000 0.616 532 A CB -0.538 18.495 19.000 0.056 0.000 0.832 532 A HN 0.340 nan 8.150 nan 0.000 0.443 533 E N -0.233 120.043 120.200 0.127 0.000 2.118 533 E HA -0.216 4.134 4.350 0.000 0.000 0.195 533 E C 1.467 178.221 176.600 0.257 0.000 0.992 533 E CA 1.250 57.760 56.400 0.184 0.000 0.804 533 E CB -0.274 29.488 29.700 0.104 0.000 0.741 533 E HN 0.556 nan 8.360 nan 0.000 0.458 534 D N -0.089 120.449 120.400 0.230 0.000 2.144 534 D HA -0.148 4.492 4.640 0.000 0.000 0.200 534 D C 1.665 178.187 176.300 0.371 0.000 0.978 534 D CA 0.810 54.974 54.000 0.273 0.000 0.833 534 D CB -0.335 40.579 40.800 0.189 0.000 0.961 534 D HN 0.192 nan 8.370 nan 0.000 0.470 535 Y N 1.184 121.626 120.300 0.236 0.000 2.133 535 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 535 Y C 2.189 178.289 175.900 0.333 0.000 1.134 535 Y CA 1.021 59.286 58.100 0.275 0.000 1.133 535 Y CB -0.616 37.983 38.460 0.231 0.000 0.987 535 Y HN -0.093 nan 8.280 nan 0.000 0.502 536 L N -0.478 120.946 121.223 0.335 0.000 1.990 536 L HA -0.274 4.066 4.340 0.000 0.000 0.213 536 L C 2.319 179.314 176.870 0.208 0.000 1.072 536 L CA 2.237 57.229 54.840 0.253 0.000 0.755 536 L CB -1.329 40.914 42.059 0.307 0.000 0.889 536 L HN 0.440 nan 8.230 nan 0.000 0.432 537 Y N -1.419 118.975 120.300 0.158 0.000 2.207 537 Y HA -0.353 4.197 4.550 0.000 0.000 0.287 537 Y C 2.468 178.474 175.900 0.178 0.000 1.156 537 Y CA 2.108 60.314 58.100 0.178 0.000 1.182 537 Y CB -0.668 37.907 38.460 0.193 0.000 0.979 537 Y HN 0.442 nan 8.280 nan 0.000 0.521 538 Y N 0.934 121.246 120.300 0.020 0.000 2.242 538 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 538 Y C 1.927 177.716 175.900 -0.185 0.000 1.137 538 Y CA 1.713 59.748 58.100 -0.108 0.000 1.181 538 Y CB -0.264 38.175 38.460 -0.035 0.000 0.989 538 Y HN -0.071 nan 8.280 nan 0.000 0.527 539 K N -0.864 119.281 120.400 -0.424 0.000 2.296 539 K HA -0.147 4.173 4.320 0.000 0.000 0.200 539 K C 1.787 178.251 176.600 -0.227 0.000 1.048 539 K CA 1.344 57.356 56.287 -0.460 0.000 0.966 539 K CB -0.529 31.764 32.500 -0.345 0.000 0.754 539 K HN 0.511 nan 8.250 nan 0.000 0.466 540 H N 0.527 119.460 119.070 -0.227 0.000 2.436 540 H HA 0.055 4.611 4.556 0.000 0.000 0.294 540 H C 1.415 176.621 175.328 -0.205 0.000 1.048 540 H CA 0.711 56.666 56.048 -0.155 0.000 1.353 540 H CB 0.196 29.908 29.762 -0.082 0.000 1.414 540 H HN -0.190 nan 8.280 nan 0.000 0.536 541 V N 1.688 121.373 119.914 -0.383 0.000 3.383 541 V HA -0.112 4.008 4.120 0.000 0.000 0.272 541 V C -0.015 175.881 176.094 -0.329 0.000 1.181 541 V CA 1.370 63.433 62.300 -0.396 0.000 1.171 541 V CB -0.756 30.836 31.823 -0.386 0.000 0.800 541 V HN 0.653 nan 8.190 nan 0.000 0.515 542 N N -0.418 118.079 118.700 -0.339 0.000 2.664 542 N HA 0.199 4.939 4.740 0.000 0.000 0.287 542 N C 0.977 176.362 175.510 -0.208 0.000 1.869 542 N CA 0.375 53.269 53.050 -0.261 0.000 0.832 542 N CB 0.745 39.065 38.487 -0.279 0.000 1.293 542 N HN 0.237 nan 8.380 nan 0.000 0.498 543 G N 0.828 109.509 108.800 -0.198 0.000 2.393 543 G HA2 -0.324 3.636 3.960 0.000 0.000 0.304 543 G HA3 -0.324 3.636 3.960 0.000 0.000 0.304 543 G C 0.084 174.941 174.900 -0.071 0.000 0.977 543 G CA 0.937 45.964 45.100 -0.121 0.000 0.803 543 G HN 0.465 nan 8.290 nan 0.000 0.511 544 D N -0.978 119.374 120.400 -0.079 0.000 2.395 544 D HA 0.369 5.009 4.640 0.000 0.000 0.226 544 D C 0.296 176.655 176.300 0.097 0.000 1.146 544 D CA 0.280 54.275 54.000 -0.008 0.000 0.830 544 D CB 0.578 41.333 40.800 -0.075 0.000 0.958 544 D HN 0.278 nan 8.370 nan 0.000 0.501 545 V N 0.875 120.830 119.914 0.069 0.000 2.612 545 V HA 0.268 4.388 4.120 0.000 0.000 0.301 545 V C -1.392 174.755 176.094 0.087 0.000 1.059 545 V CA -1.359 60.990 62.300 0.081 0.000 0.886 545 V CB 1.822 33.729 31.823 0.140 0.000 1.007 545 V HN -0.110 nan 8.190 nan 0.000 0.426 546 P HA -0.122 nan 4.420 nan 0.000 0.207 546 P C -0.458 176.966 177.300 0.205 0.000 0.938 546 P CA 1.429 64.588 63.100 0.098 0.000 0.948 546 P CB 0.423 32.165 31.700 0.069 0.000 0.643 547 Y N -0.844 119.478 120.300 0.038 0.000 2.465 547 Y HA 0.343 4.893 4.550 0.000 0.000 0.323 547 Y C -1.744 174.177 175.900 0.034 0.000 1.191 547 Y CA -0.859 57.271 58.100 0.049 0.000 1.082 547 Y CB 1.052 39.544 38.460 0.053 0.000 1.334 547 Y HN 0.086 nan 8.280 nan 0.000 0.449 548 N N 6.444 124.763 118.700 -0.635 0.000 2.751 548 N HA 0.028 4.768 4.740 0.000 0.000 0.238 548 N C 0.022 175.161 175.510 -0.618 0.000 1.351 548 N CA -0.318 52.489 53.050 -0.405 0.000 0.751 548 N CB 0.840 39.198 38.487 -0.214 0.000 1.342 548 N HN 0.925 nan 8.380 nan 0.000 0.540 549 N N 1.309 119.569 118.700 -0.732 0.000 2.242 549 N HA -0.215 4.525 4.740 0.000 0.000 0.193 549 N C 0.961 176.289 175.510 -0.303 0.000 1.000 549 N CA 1.052 53.839 53.050 -0.439 0.000 0.885 549 N CB 0.259 38.757 38.487 0.018 0.000 0.988 549 N HN 0.458 nan 8.380 nan 0.000 0.444 550 L N -0.059 121.000 121.223 -0.274 0.000 2.145 550 L HA 0.124 4.464 4.340 0.000 0.000 0.201 550 L C 2.627 179.223 176.870 -0.456 0.000 1.075 550 L CA 0.239 54.845 54.840 -0.390 0.000 0.773 550 L CB -0.229 41.493 42.059 -0.562 0.000 0.936 550 L HN 0.131 nan 8.230 nan 0.000 0.451 551 L N -0.272 120.727 121.223 -0.373 0.000 1.955 551 L HA -0.306 4.034 4.340 0.000 0.000 0.213 551 L C 2.566 179.107 176.870 -0.548 0.000 1.072 551 L CA 1.649 56.250 54.840 -0.398 0.000 0.755 551 L CB -0.220 41.703 42.059 -0.227 0.000 0.888 551 L HN 0.218 nan 8.230 nan 0.000 0.432 552 I N 0.170 120.429 120.570 -0.518 0.000 2.208 552 I HA -0.316 3.854 4.170 0.000 0.000 0.245 552 I C 2.496 178.251 176.117 -0.604 0.000 1.097 552 I CA 1.357 62.278 61.300 -0.633 0.000 1.363 552 I CB -0.619 37.015 38.000 -0.610 0.000 1.051 552 I HN 0.347 nan 8.210 nan 0.000 0.413 553 E N 0.178 120.114 120.200 -0.440 0.000 2.033 553 E HA -0.279 4.071 4.350 0.000 0.000 0.199 553 E C 2.283 178.635 176.600 -0.413 0.000 1.011 553 E CA 1.692 57.905 56.400 -0.311 0.000 0.815 553 E CB -0.041 29.502 29.700 -0.262 0.000 0.755 553 E HN 0.206 nan 8.360 nan 0.000 0.451 554 M N 0.393 119.603 119.600 -0.651 0.000 2.089 554 M HA -0.206 4.274 4.480 0.000 0.000 0.257 554 M C 2.534 178.363 176.300 -0.786 0.000 1.071 554 M CA 1.117 55.833 55.300 -0.973 0.000 1.096 554 M CB -1.290 30.183 32.600 -1.878 0.000 1.330 554 M HN 0.287 nan 8.290 nan 0.000 0.403 555 L N 0.006 120.782 121.223 -0.746 0.000 2.189 555 L HA -0.192 4.148 4.340 0.000 0.000 0.214 555 L C 1.782 178.556 176.870 -0.160 0.000 1.097 555 L CA 1.851 56.523 54.840 -0.279 0.000 0.764 555 L CB -0.807 41.049 42.059 -0.339 0.000 0.900 555 L HN 0.329 nan 8.230 nan 0.000 0.436 556 H N -1.311 117.694 119.070 -0.108 0.000 2.507 556 H HA 0.402 4.958 4.556 0.000 0.000 0.294 556 H C 1.847 177.145 175.328 -0.050 0.000 1.064 556 H CA 0.402 56.419 56.048 -0.051 0.000 1.138 556 H CB -0.087 29.656 29.762 -0.031 0.000 1.515 556 H HN 0.362 nan 8.280 nan 0.000 0.547 557 A N 0.252 123.096 122.820 0.040 0.000 1.930 557 A HA -0.120 4.200 4.320 0.000 0.000 0.217 557 A C 2.044 179.654 177.584 0.043 0.000 1.175 557 A CA 1.688 53.739 52.037 0.024 0.000 0.627 557 A CB 0.266 19.275 19.000 0.016 0.000 0.815 557 A HN 0.181 nan 8.150 nan 0.000 0.443 558 K N -4.396 116.039 120.400 0.058 0.000 2.550 558 K HA 0.336 4.656 4.320 0.000 0.000 0.225 558 K C 0.582 177.192 176.600 0.017 0.000 1.361 558 K CA 0.221 56.529 56.287 0.036 0.000 0.801 558 K CB 0.553 33.077 32.500 0.040 0.000 1.698 558 K HN 0.002 nan 8.250 nan 0.000 0.411 559 R N -0.938 119.564 120.500 0.002 0.000 3.908 559 R HA -0.128 4.212 4.340 0.000 0.000 0.381 559 R C -1.183 175.033 176.300 -0.140 0.000 1.135 559 R CA 1.022 57.066 56.100 -0.093 0.000 0.990 559 R CB -2.239 28.018 30.300 -0.071 0.000 1.557 559 R HN 0.395 nan 8.270 nan 0.000 0.535 560 A N 0.000 122.780 122.820 -0.067 0.000 2.254 560 A HA 0.000 4.320 4.320 0.000 0.000 0.244 560 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 560 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 560 A HN 0.000 nan 8.150 nan 0.000 0.486