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 3b8k_1_A DATA FIRST_RESID 323 DATA SEQUENCE GPGMAPVPTG VFTDIPISNI RRVIAQRLMQ SKQTIPHYYL SIDVNMGEVL DATA SEQUENCE LVRKELNKIL EGRSKISVND FIIKASALAC LKVPEANSSW MDTVIRQNHV DATA SEQUENCE VDVSVAVSTP AGLITPIVFN AHIKGVETIA NDVVSLATKA REGKLQPHEF DATA SEQUENCE QGGTFTISNL GMFGIKNFSA IINPPQACIL AIGASEDKLV PADNEKGFDV DATA SEQUENCE ASMMSVTLSC DHRVVDGAVG AQWLAEFRKY LEKPITMLL 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 323 G HA2 0.000 nan 3.960 nan 0.000 0.244 323 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 323 G C 0.000 174.895 174.900 -0.008 0.000 0.946 323 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 324 P HA 0.252 nan 4.420 nan 0.000 0.280 324 P C 1.412 178.702 177.300 -0.016 0.000 1.300 324 P CA 0.816 63.909 63.100 -0.012 0.000 0.785 324 P CB 0.848 32.541 31.700 -0.012 0.000 0.874 325 G N 5.609 114.400 108.800 -0.015 0.000 3.824 325 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.280 325 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.280 325 G C 0.548 175.433 174.900 -0.025 0.000 0.963 325 G CA 1.688 46.778 45.100 -0.017 0.000 0.865 325 G HN 0.703 nan 8.290 nan 0.000 1.379 326 M N -1.855 117.729 119.600 -0.026 0.000 2.537 326 M HA 0.709 5.189 4.480 -0.000 0.000 0.324 326 M C 0.576 176.855 176.300 -0.035 0.000 1.187 326 M CA -0.163 55.116 55.300 -0.036 0.000 0.993 326 M CB 2.204 34.784 32.600 -0.033 0.000 1.666 326 M HN 1.881 nan 8.290 nan 0.000 0.461 327 A N 0.631 123.423 122.820 -0.047 0.000 2.415 327 A HA -0.083 4.237 4.320 -0.000 0.000 0.292 327 A C -2.745 174.819 177.584 -0.033 0.000 1.452 327 A CA 0.305 52.316 52.037 -0.043 0.000 0.750 327 A CB -2.365 16.615 19.000 -0.034 0.000 1.099 327 A HN 0.670 nan 8.150 nan 0.000 0.391 328 P HA 0.523 nan 4.420 nan 0.000 0.289 328 P C 0.739 178.027 177.300 -0.021 0.000 1.302 328 P CA -0.423 62.662 63.100 -0.024 0.000 0.923 328 P CB 2.300 33.986 31.700 -0.023 0.000 1.238 329 V N 1.659 121.566 119.914 -0.011 0.000 2.795 329 V HA 0.058 4.178 4.120 -0.000 0.000 0.243 329 V C -0.973 175.121 176.094 0.000 0.000 1.069 329 V CA 0.559 62.857 62.300 -0.003 0.000 1.089 329 V CB -0.964 30.859 31.823 0.000 0.000 0.756 329 V HN 0.522 nan 8.190 nan 0.000 0.471 330 P HA -0.129 nan 4.420 nan 0.000 0.199 330 P C 0.866 178.169 177.300 0.004 0.000 1.118 330 P CA 1.603 64.704 63.100 0.002 0.000 0.913 330 P CB -0.647 31.052 31.700 -0.001 0.000 0.738 331 T N 0.112 114.666 114.554 -0.001 0.000 2.831 331 T HA 0.420 4.770 4.350 -0.000 0.000 0.291 331 T C 0.204 174.900 174.700 -0.006 0.000 0.981 331 T CA 0.673 62.772 62.100 -0.002 0.000 1.174 331 T CB -1.315 67.548 68.868 -0.008 0.000 0.929 331 T HN 0.596 nan 8.240 nan 0.000 0.532 332 G N 2.412 111.219 108.800 0.011 0.000 2.340 332 G HA2 0.323 4.283 3.960 -0.000 0.000 0.298 332 G HA3 0.323 4.283 3.960 -0.000 0.000 0.298 332 G C -0.264 174.692 174.900 0.093 0.000 1.498 332 G CA -0.067 45.046 45.100 0.021 0.000 0.847 332 G HN 0.765 nan 8.290 nan 0.000 0.594 333 V N -0.026 120.006 119.914 0.197 0.000 3.427 333 V HA 0.539 4.659 4.120 -0.000 0.000 0.305 333 V C -0.699 175.651 176.094 0.426 0.000 1.412 333 V CA -0.200 62.274 62.300 0.289 0.000 1.086 333 V CB -0.847 31.140 31.823 0.273 0.000 0.964 333 V HN 0.435 nan 8.190 nan 0.000 0.439 334 F N 0.172 120.118 119.950 -0.007 0.000 2.402 334 F HA 0.475 5.002 4.527 -0.000 0.000 0.355 334 F C 1.259 177.056 175.800 -0.005 0.000 1.123 334 F CA -0.279 57.718 58.000 -0.006 0.000 1.021 334 F CB 1.745 40.741 39.000 -0.006 0.000 1.160 334 F HN -0.146 nan 8.300 nan 0.000 0.451 335 T N 0.489 115.113 114.554 0.118 0.000 3.037 335 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 335 T C -0.474 174.257 174.700 0.051 0.000 1.073 335 T CA 0.705 62.846 62.100 0.068 0.000 1.091 335 T CB -0.232 68.655 68.868 0.032 0.000 0.935 335 T HN 0.641 nan 8.240 nan 0.000 0.488 336 D N 0.433 120.860 120.400 0.044 0.000 2.885 336 D HA 0.206 4.846 4.640 -0.000 0.000 0.146 336 D C -0.189 176.121 176.300 0.016 0.000 1.085 336 D CA 0.125 54.139 54.000 0.024 0.000 1.587 336 D CB -0.670 40.211 40.800 0.136 0.000 1.317 336 D HN 0.522 nan 8.370 nan 0.000 0.759 337 I N -1.317 119.247 120.570 -0.010 0.000 9.285 337 I HA -0.122 4.048 4.170 -0.000 0.000 0.126 337 I C -2.415 173.711 176.117 0.015 0.000 1.859 337 I CA -0.578 60.724 61.300 0.003 0.000 2.055 337 I CB -0.829 37.172 38.000 0.003 0.000 3.971 337 I HN 0.266 nan 8.210 nan 0.000 0.175 338 P HA 0.288 nan 4.420 nan 0.000 0.257 338 P C 0.216 177.515 177.300 -0.002 0.000 1.359 338 P CA 1.006 64.098 63.100 -0.014 0.000 1.239 338 P CB 0.159 31.864 31.700 0.008 0.000 1.549 339 I N 1.721 122.288 120.570 -0.006 0.000 1.556 339 I HA -0.256 3.914 4.170 -0.000 0.000 0.310 339 I C -0.814 175.326 176.117 0.037 0.000 3.209 339 I CA 1.713 63.018 61.300 0.009 0.000 1.061 339 I CB -1.517 36.490 38.000 0.011 0.000 2.593 339 I HN 0.633 nan 8.210 nan 0.000 0.697 340 S N 0.676 116.405 115.700 0.048 0.000 3.766 340 S HA -0.182 4.288 4.470 -0.000 0.000 0.416 340 S C 0.788 175.438 174.600 0.084 0.000 0.902 340 S CA 1.268 59.517 58.200 0.082 0.000 1.283 340 S CB -2.455 60.843 63.200 0.164 0.000 0.891 340 S HN 1.550 nan 8.310 nan 0.000 0.556 341 N N 1.416 120.145 118.700 0.048 0.000 2.037 341 N HA -0.085 4.655 4.740 -0.000 0.000 0.196 341 N C 0.917 176.462 175.510 0.059 0.000 1.034 341 N CA 2.530 55.604 53.050 0.041 0.000 0.861 341 N CB -0.283 38.217 38.487 0.022 0.000 1.039 341 N HN 0.905 nan 8.380 nan 0.000 0.427 342 I N -2.517 118.081 120.570 0.048 0.000 3.651 342 I HA 0.105 4.275 4.170 -0.000 0.000 0.305 342 I C 1.178 177.274 176.117 -0.034 0.000 1.229 342 I CA -0.769 60.555 61.300 0.040 0.000 1.208 342 I CB 0.361 38.376 38.000 0.025 0.000 1.173 342 I HN -0.345 nan 8.210 nan 0.000 0.403 343 R N 0.584 121.043 120.500 -0.068 0.000 2.241 343 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 343 R C 1.997 178.236 176.300 -0.102 0.000 1.101 343 R CA 1.292 57.315 56.100 -0.129 0.000 0.995 343 R CB -0.188 30.050 30.300 -0.103 0.000 0.870 343 R HN 0.328 nan 8.270 nan 0.000 0.463 344 R N 0.408 120.873 120.500 -0.059 0.000 2.051 344 R HA -0.099 4.241 4.340 -0.000 0.000 0.225 344 R C 2.354 178.631 176.300 -0.039 0.000 1.155 344 R CA 1.623 57.699 56.100 -0.040 0.000 0.945 344 R CB -0.171 30.116 30.300 -0.022 0.000 0.840 344 R HN 0.178 nan 8.270 nan 0.000 0.432 345 V N 0.592 120.490 119.914 -0.027 0.000 2.407 345 V HA -0.202 3.917 4.120 -0.000 0.000 0.248 345 V C 2.249 178.329 176.094 -0.023 0.000 1.055 345 V CA 1.899 64.192 62.300 -0.012 0.000 1.049 345 V CB -1.131 30.699 31.823 0.012 0.000 0.662 345 V HN 0.501 nan 8.190 nan 0.000 0.455 346 I N 0.419 120.948 120.570 -0.068 0.000 2.286 346 I HA -0.011 4.159 4.170 -0.000 0.000 0.248 346 I C 2.589 178.643 176.117 -0.104 0.000 1.115 346 I CA 1.879 63.105 61.300 -0.123 0.000 1.392 346 I CB -0.903 36.853 38.000 -0.407 0.000 1.065 346 I HN 0.243 nan 8.210 nan 0.000 0.418 347 A N 0.733 123.492 122.820 -0.101 0.000 1.897 347 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 347 A C 2.475 180.032 177.584 -0.044 0.000 1.181 347 A CA 1.676 53.668 52.037 -0.074 0.000 0.620 347 A CB -0.765 18.193 19.000 -0.069 0.000 0.821 347 A HN 0.641 nan 8.150 nan 0.000 0.443 348 Q N -0.483 119.296 119.800 -0.034 0.000 2.119 348 Q HA -0.153 4.187 4.340 -0.000 0.000 0.201 348 Q C 2.218 178.210 176.000 -0.014 0.000 0.972 348 Q CA 1.349 57.140 55.803 -0.020 0.000 0.847 348 Q CB -0.034 28.695 28.738 -0.015 0.000 0.903 348 Q HN 0.679 nan 8.270 nan 0.000 0.433 349 R N -0.209 120.285 120.500 -0.011 0.000 2.073 349 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 349 R C 2.368 178.665 176.300 -0.005 0.000 1.120 349 R CA 1.082 57.183 56.100 0.001 0.000 0.967 349 R CB -0.172 30.139 30.300 0.018 0.000 0.862 349 R HN 0.271 nan 8.270 nan 0.000 0.436 350 L N 0.085 121.300 121.223 -0.013 0.000 2.141 350 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 350 L C 2.478 179.332 176.870 -0.027 0.000 1.094 350 L CA 0.677 55.505 54.840 -0.019 0.000 0.763 350 L CB -0.297 41.746 42.059 -0.027 0.000 0.908 350 L HN 0.204 nan 8.230 nan 0.000 0.437 351 M N 0.030 119.616 119.600 -0.024 0.000 2.159 351 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 351 M C 2.221 178.509 176.300 -0.019 0.000 1.063 351 M CA 1.742 57.029 55.300 -0.021 0.000 1.110 351 M CB -0.473 32.117 32.600 -0.018 0.000 1.374 351 M HN 0.182 nan 8.290 nan 0.000 0.411 352 Q N -1.093 118.697 119.800 -0.016 0.000 2.084 352 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 352 Q C 1.799 177.784 176.000 -0.026 0.000 0.978 352 Q CA 2.016 57.811 55.803 -0.014 0.000 0.844 352 Q CB 0.002 28.736 28.738 -0.007 0.000 0.898 352 Q HN 0.590 nan 8.270 nan 0.000 0.426 353 S N 0.481 116.158 115.700 -0.038 0.000 2.357 353 S HA -0.092 4.378 4.470 -0.000 0.000 0.221 353 S C 1.738 176.282 174.600 -0.093 0.000 1.031 353 S CA 1.127 59.285 58.200 -0.069 0.000 0.982 353 S CB -0.149 63.010 63.200 -0.068 0.000 0.853 353 S HN 0.322 nan 8.310 nan 0.000 0.458 354 K N 1.060 121.418 120.400 -0.070 0.000 2.211 354 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 354 K C 2.230 178.811 176.600 -0.031 0.000 1.050 354 K CA 0.959 57.210 56.287 -0.061 0.000 0.945 354 K CB -0.056 32.417 32.500 -0.044 0.000 0.732 354 K HN 0.332 nan 8.250 nan 0.000 0.451 355 Q N -0.219 119.568 119.800 -0.022 0.000 2.354 355 Q HA -0.054 4.286 4.340 -0.000 0.000 0.203 355 Q C 1.179 177.184 176.000 0.007 0.000 0.933 355 Q CA 1.432 57.232 55.803 -0.005 0.000 0.901 355 Q CB 0.428 29.163 28.738 -0.005 0.000 1.007 355 Q HN 0.410 nan 8.270 nan 0.000 0.495 356 T N -2.934 111.621 114.554 0.002 0.000 3.023 356 T HA 0.329 4.679 4.350 -0.000 0.000 0.253 356 T C 0.602 175.332 174.700 0.050 0.000 1.038 356 T CA -0.268 61.847 62.100 0.025 0.000 0.962 356 T CB 0.332 69.208 68.868 0.013 0.000 1.018 356 T HN 0.084 nan 8.240 nan 0.000 0.521 357 I N 3.577 124.151 120.570 0.007 0.000 2.537 357 I HA 0.337 4.507 4.170 -0.000 0.000 0.276 357 I C -2.723 173.478 176.117 0.139 0.000 1.063 357 I CA -2.593 58.684 61.300 -0.039 0.000 1.144 357 I CB 2.174 39.977 38.000 -0.329 0.000 1.252 357 I HN -0.069 nan 8.210 nan 0.000 0.480 358 P HA 0.289 nan 4.420 nan 0.000 0.280 358 P C -0.957 176.571 177.300 0.380 0.000 1.386 358 P CA 0.200 63.516 63.100 0.360 0.000 0.899 358 P CB 0.590 32.394 31.700 0.174 0.000 1.098 359 H N 2.008 121.111 119.070 0.055 0.000 3.436 359 H HA 0.615 5.171 4.556 -0.000 0.000 0.312 359 H C -1.079 174.302 175.328 0.089 0.000 1.675 359 H CA -0.755 55.325 56.048 0.054 0.000 1.361 359 H CB 0.897 30.664 29.762 0.009 0.000 1.731 359 H HN 0.313 nan 8.280 nan 0.000 0.732 360 Y N 1.261 121.520 120.300 -0.068 0.000 2.207 360 Y HA 0.151 4.701 4.550 -0.000 0.000 0.316 360 Y C -1.379 174.400 175.900 -0.203 0.000 1.209 360 Y CA -1.047 56.922 58.100 -0.218 0.000 1.437 360 Y CB -0.395 37.929 38.460 -0.226 0.000 1.283 360 Y HN 0.603 nan 8.280 nan 0.000 0.390 361 Y N 3.972 124.038 120.300 -0.391 0.000 2.861 361 Y HA 0.383 4.933 4.550 -0.000 0.000 0.344 361 Y C -0.952 174.824 175.900 -0.206 0.000 1.272 361 Y CA -0.520 57.428 58.100 -0.253 0.000 1.502 361 Y CB 0.276 38.581 38.460 -0.259 0.000 1.333 361 Y HN 0.455 nan 8.280 nan 0.000 0.634 362 L N 2.856 124.208 121.223 0.216 0.000 2.401 362 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 362 L C -0.445 176.543 176.870 0.196 0.000 0.991 362 L CA -0.885 54.083 54.840 0.213 0.000 0.818 362 L CB 2.274 44.447 42.059 0.189 0.000 1.321 362 L HN 0.832 nan 8.230 nan 0.000 0.413 363 S N 3.717 119.531 115.700 0.190 0.000 2.513 363 S HA 0.883 5.353 4.470 -0.000 0.000 0.299 363 S C -0.917 173.765 174.600 0.136 0.000 1.087 363 S CA -0.522 57.768 58.200 0.151 0.000 1.012 363 S CB 1.255 64.544 63.200 0.148 0.000 1.044 363 S HN 0.511 nan 8.310 nan 0.000 0.485 364 I N 0.418 121.066 120.570 0.131 0.000 2.785 364 I HA 0.594 4.764 4.170 -0.000 0.000 0.293 364 I C -2.080 174.130 176.117 0.155 0.000 1.446 364 I CA -0.906 60.483 61.300 0.149 0.000 1.028 364 I CB 2.321 40.441 38.000 0.200 0.000 1.349 364 I HN 0.321 nan 8.210 nan 0.000 0.438 365 D N 4.269 124.744 120.400 0.126 0.000 2.362 365 D HA 0.707 5.347 4.640 -0.000 0.000 0.247 365 D C -0.841 175.513 176.300 0.090 0.000 1.050 365 D CA -0.396 53.666 54.000 0.103 0.000 0.839 365 D CB 3.297 44.138 40.800 0.067 0.000 1.283 365 D HN 0.409 nan 8.370 nan 0.000 0.477 366 V N 1.727 121.689 119.914 0.080 0.000 3.001 366 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 366 V C -0.721 175.376 176.094 0.005 0.000 1.099 366 V CA -0.859 61.461 62.300 0.033 0.000 0.989 366 V CB 2.477 34.310 31.823 0.018 0.000 1.040 366 V HN 0.496 nan 8.190 nan 0.000 0.434 367 N N 5.127 123.817 118.700 -0.018 0.000 2.414 367 N HA 0.322 5.062 4.740 -0.000 0.000 0.256 367 N C 0.014 175.489 175.510 -0.058 0.000 1.029 367 N CA -0.285 52.748 53.050 -0.028 0.000 0.948 367 N CB 1.139 39.610 38.487 -0.026 0.000 1.102 367 N HN 0.812 nan 8.380 nan 0.000 0.496 368 M N 1.762 121.322 119.600 -0.067 0.000 2.603 368 M HA 0.363 4.843 4.480 -0.000 0.000 0.380 368 M C 1.008 177.245 176.300 -0.105 0.000 1.158 368 M CA -0.626 54.605 55.300 -0.116 0.000 0.921 368 M CB 0.428 32.954 32.600 -0.123 0.000 1.417 368 M HN 0.283 nan 8.290 nan 0.000 0.523 369 G N 1.085 109.840 108.800 -0.075 0.000 2.501 369 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.220 369 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.220 369 G C 1.433 176.287 174.900 -0.076 0.000 1.114 369 G CA 0.827 45.888 45.100 -0.064 0.000 0.757 369 G HN 0.501 nan 8.290 nan 0.000 0.559 370 E N -0.341 119.802 120.200 -0.095 0.000 2.290 370 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 370 E C 2.765 179.287 176.600 -0.131 0.000 0.912 370 E CA 0.106 56.449 56.400 -0.095 0.000 0.924 370 E CB -0.138 29.512 29.700 -0.084 0.000 0.901 370 E HN 0.275 nan 8.360 nan 0.000 0.487 371 V N 2.511 122.305 119.914 -0.200 0.000 2.358 371 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 371 V C 2.579 178.528 176.094 -0.242 0.000 1.047 371 V CA 1.379 63.482 62.300 -0.329 0.000 1.035 371 V CB -0.541 30.919 31.823 -0.605 0.000 0.658 371 V HN 0.183 nan 8.190 nan 0.000 0.452 372 L N -0.425 120.692 121.223 -0.177 0.000 2.042 372 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 372 L C 2.381 179.199 176.870 -0.086 0.000 1.076 372 L CA 1.757 56.529 54.840 -0.114 0.000 0.749 372 L CB -0.183 41.826 42.059 -0.084 0.000 0.893 372 L HN 0.340 nan 8.230 nan 0.000 0.432 373 L N -0.991 120.182 121.223 -0.083 0.000 2.017 373 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 373 L C 2.532 179.369 176.870 -0.056 0.000 1.073 373 L CA 1.678 56.482 54.840 -0.061 0.000 0.745 373 L CB -0.222 41.803 42.059 -0.057 0.000 0.894 373 L HN 0.217 nan 8.230 nan 0.000 0.432 374 V N 0.176 120.047 119.914 -0.071 0.000 2.407 374 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 374 V C 2.740 178.811 176.094 -0.039 0.000 1.055 374 V CA 2.204 64.474 62.300 -0.051 0.000 1.049 374 V CB -0.503 31.286 31.823 -0.057 0.000 0.662 374 V HN 0.586 nan 8.190 nan 0.000 0.455 375 R N -0.523 119.944 120.500 -0.056 0.000 2.092 375 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 375 R C 2.315 178.602 176.300 -0.021 0.000 1.119 375 R CA 1.314 57.394 56.100 -0.033 0.000 0.970 375 R CB -0.110 30.160 30.300 -0.049 0.000 0.864 375 R HN 0.357 nan 8.270 nan 0.000 0.440 376 K N 0.518 120.902 120.400 -0.028 0.000 2.103 376 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 376 K C 1.813 178.403 176.600 -0.015 0.000 1.052 376 K CA 1.285 57.560 56.287 -0.020 0.000 0.945 376 K CB -0.171 32.315 32.500 -0.024 0.000 0.722 376 K HN 0.386 nan 8.250 nan 0.000 0.443 377 E N 0.791 120.981 120.200 -0.017 0.000 2.150 377 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 377 E C 1.385 177.981 176.600 -0.007 0.000 0.985 377 E CA 0.430 56.822 56.400 -0.013 0.000 0.814 377 E CB 0.141 29.832 29.700 -0.015 0.000 0.752 377 E HN 0.112 nan 8.360 nan 0.000 0.466 378 L N 1.325 122.545 121.223 -0.004 0.000 2.685 378 L HA 0.096 4.436 4.340 -0.000 0.000 0.233 378 L C 1.509 178.381 176.870 0.002 0.000 1.173 378 L CA -0.123 54.718 54.840 0.002 0.000 0.961 378 L CB -0.140 41.924 42.059 0.009 0.000 1.217 378 L HN 0.102 nan 8.230 nan 0.000 0.478 379 N N 1.005 119.704 118.700 -0.002 0.000 2.223 379 N HA -0.252 4.488 4.740 -0.000 0.000 0.185 379 N C 1.748 177.258 175.510 -0.001 0.000 1.016 379 N CA 1.348 54.398 53.050 -0.001 0.000 0.863 379 N CB 0.225 38.710 38.487 -0.004 0.000 0.983 379 N HN 0.240 nan 8.380 nan 0.000 0.429 380 K N 0.881 121.280 120.400 -0.002 0.000 2.025 380 K HA 0.048 4.368 4.320 -0.000 0.000 0.207 380 K C 1.914 178.513 176.600 -0.002 0.000 1.049 380 K CA 0.866 57.152 56.287 -0.002 0.000 0.933 380 K CB -0.410 32.089 32.500 -0.003 0.000 0.714 380 K HN 0.113 nan 8.250 nan 0.000 0.438 381 I N 1.122 121.692 120.570 -0.000 0.000 2.361 381 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 381 I C 2.103 178.220 176.117 0.000 0.000 1.133 381 I CA 1.139 62.440 61.300 0.000 0.000 1.413 381 I CB -1.004 36.998 38.000 0.002 0.000 1.073 381 I HN 0.165 nan 8.210 nan 0.000 0.424 382 L N 0.413 121.637 121.223 0.002 0.000 1.994 382 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 382 L C 1.120 177.990 176.870 -0.001 0.000 1.071 382 L CA 1.003 55.844 54.840 0.002 0.000 0.745 382 L CB -0.526 41.536 42.059 0.004 0.000 0.892 382 L HN 0.217 nan 8.230 nan 0.000 0.431 383 E N -0.553 119.646 120.200 -0.002 0.000 2.722 383 E HA -0.248 4.102 4.350 -0.000 0.000 0.265 383 E C 1.051 177.649 176.600 -0.004 0.000 1.081 383 E CA 0.897 57.295 56.400 -0.003 0.000 0.781 383 E CB -2.158 27.539 29.700 -0.004 0.000 1.372 383 E HN 0.706 nan 8.360 nan 0.000 0.423 384 G N 0.260 109.059 108.800 -0.002 0.000 2.258 384 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.274 384 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.274 384 G C 1.054 175.951 174.900 -0.004 0.000 1.021 384 G CA 0.993 46.092 45.100 -0.002 0.000 0.798 384 G HN 0.449 nan 8.290 nan 0.000 0.507 385 R N -0.414 120.083 120.500 -0.005 0.000 2.092 385 R HA 0.057 4.396 4.340 -0.000 0.000 0.231 385 R C 2.167 178.462 176.300 -0.008 0.000 1.119 385 R CA 1.793 57.888 56.100 -0.008 0.000 0.970 385 R CB -0.076 30.219 30.300 -0.008 0.000 0.864 385 R HN 0.416 nan 8.270 nan 0.000 0.440 386 S N -1.328 114.370 115.700 -0.004 0.000 2.648 386 S HA 0.090 4.560 4.470 -0.000 0.000 0.270 386 S C -0.519 174.084 174.600 0.004 0.000 1.082 386 S CA -0.548 57.651 58.200 -0.002 0.000 1.116 386 S CB 0.958 64.158 63.200 -0.000 0.000 1.040 386 S HN 0.269 nan 8.310 nan 0.000 0.572 387 K N 2.125 122.528 120.400 0.005 0.000 6.228 387 K HA -0.164 4.156 4.320 -0.000 0.000 0.581 387 K C -0.552 176.057 176.600 0.015 0.000 1.437 387 K CA 0.025 56.316 56.287 0.007 0.000 1.549 387 K CB -1.211 31.292 32.500 0.005 0.000 1.807 387 K HN 0.511 nan 8.250 nan 0.000 0.358 388 I N 3.605 124.186 120.570 0.019 0.000 3.076 388 I HA -0.114 4.056 4.170 -0.000 0.000 0.287 388 I C 0.209 176.346 176.117 0.034 0.000 1.204 388 I CA 0.889 62.208 61.300 0.032 0.000 1.370 388 I CB 0.126 38.146 38.000 0.033 0.000 1.444 388 I HN 0.546 nan 8.210 nan 0.000 0.549 389 S N 4.723 120.450 115.700 0.045 0.000 2.621 389 S HA 0.204 4.674 4.470 -0.000 0.000 0.302 389 S C 0.842 175.489 174.600 0.079 0.000 1.093 389 S CA -0.620 57.608 58.200 0.046 0.000 1.017 389 S CB 2.023 65.246 63.200 0.038 0.000 1.077 389 S HN 0.596 nan 8.310 nan 0.000 0.517 390 V N 4.446 124.403 119.914 0.072 0.000 2.527 390 V HA -0.169 3.951 4.120 -0.000 0.000 0.255 390 V C 2.263 178.458 176.094 0.169 0.000 1.081 390 V CA 2.719 65.088 62.300 0.115 0.000 1.092 390 V CB -1.098 30.768 31.823 0.072 0.000 0.673 390 V HN 0.950 nan 8.190 nan 0.000 0.470 391 N N 0.485 119.252 118.700 0.113 0.000 2.005 391 N HA -0.249 4.491 4.740 -0.000 0.000 0.199 391 N C 1.604 177.177 175.510 0.106 0.000 1.054 391 N CA 2.523 55.631 53.050 0.098 0.000 0.864 391 N CB -0.521 38.004 38.487 0.063 0.000 1.063 391 N HN 0.606 nan 8.380 nan 0.000 0.428 392 D N -0.226 120.228 120.400 0.091 0.000 2.158 392 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 392 D C 1.769 178.093 176.300 0.039 0.000 0.995 392 D CA 0.808 54.844 54.000 0.061 0.000 0.846 392 D CB -0.460 40.375 40.800 0.057 0.000 0.941 392 D HN 0.351 nan 8.370 nan 0.000 0.456 393 F N 1.596 121.564 119.950 0.029 0.000 2.134 393 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 393 F C 2.256 178.084 175.800 0.046 0.000 1.097 393 F CA 0.971 58.987 58.000 0.027 0.000 1.264 393 F CB -0.143 38.868 39.000 0.017 0.000 1.001 393 F HN -0.162 nan 8.300 nan 0.000 0.479 394 I N -0.076 120.584 120.570 0.149 0.000 2.315 394 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 394 I C 2.274 178.428 176.117 0.062 0.000 1.117 394 I CA 1.111 62.500 61.300 0.149 0.000 1.404 394 I CB -0.471 37.650 38.000 0.202 0.000 1.071 394 I HN 0.157 nan 8.210 nan 0.000 0.419 395 I N 0.830 121.420 120.570 0.033 0.000 2.113 395 I HA -0.303 3.867 4.170 -0.000 0.000 0.238 395 I C 2.641 178.756 176.117 -0.003 0.000 1.070 395 I CA 1.354 62.681 61.300 0.045 0.000 1.332 395 I CB -0.421 37.603 38.000 0.039 0.000 1.044 395 I HN 0.121 nan 8.210 nan 0.000 0.402 396 K N 1.675 122.012 120.400 -0.105 0.000 2.152 396 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 396 K C 1.958 178.444 176.600 -0.189 0.000 1.048 396 K CA 1.751 57.941 56.287 -0.162 0.000 0.933 396 K CB -0.432 31.912 32.500 -0.260 0.000 0.721 396 K HN 0.340 nan 8.250 nan 0.000 0.447 397 A N -0.385 122.282 122.820 -0.255 0.000 1.902 397 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 397 A C 2.232 179.847 177.584 0.052 0.000 1.181 397 A CA 2.110 54.048 52.037 -0.166 0.000 0.623 397 A CB -0.666 18.271 19.000 -0.104 0.000 0.818 397 A HN 0.361 nan 8.150 nan 0.000 0.443 398 S N -0.309 115.486 115.700 0.158 0.000 2.414 398 S HA 0.173 4.643 4.470 -0.000 0.000 0.227 398 S C 2.234 176.967 174.600 0.222 0.000 1.022 398 S CA 0.746 59.133 58.200 0.310 0.000 0.958 398 S CB -0.298 63.152 63.200 0.417 0.000 0.797 398 S HN 0.757 nan 8.310 nan 0.000 0.493 399 A N 2.095 124.989 122.820 0.124 0.000 1.851 399 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 399 A C 2.099 179.721 177.584 0.063 0.000 1.195 399 A CA 1.411 53.499 52.037 0.084 0.000 0.622 399 A CB -0.973 18.050 19.000 0.039 0.000 0.831 399 A HN 0.460 nan 8.150 nan 0.000 0.444 400 L N -0.763 120.471 121.223 0.018 0.000 2.042 400 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 400 L C 2.776 179.653 176.870 0.011 0.000 1.076 400 L CA 1.673 56.506 54.840 -0.012 0.000 0.749 400 L CB -0.393 41.615 42.059 -0.084 0.000 0.893 400 L HN 0.409 nan 8.230 nan 0.000 0.432 401 A N -0.901 121.945 122.820 0.044 0.000 1.933 401 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 401 A C 2.299 180.050 177.584 0.279 0.000 1.175 401 A CA 1.758 53.875 52.037 0.133 0.000 0.628 401 A CB -1.333 17.800 19.000 0.222 0.000 0.814 401 A HN 0.677 nan 8.150 nan 0.000 0.444 402 C N -0.668 118.755 119.300 0.205 0.000 2.425 402 C HA -0.026 4.434 4.460 -0.000 0.000 0.277 402 C C 2.596 177.633 174.990 0.078 0.000 1.280 402 C CA 0.884 59.965 59.018 0.104 0.000 1.744 402 C CB -1.504 26.232 27.740 -0.007 0.000 1.989 402 C HN 0.622 nan 8.230 nan 0.000 0.491 403 L N 0.605 121.877 121.223 0.082 0.000 2.056 403 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 403 L C 2.589 179.500 176.870 0.070 0.000 1.078 403 L CA 1.541 56.419 54.840 0.063 0.000 0.749 403 L CB -0.638 41.455 42.059 0.058 0.000 0.901 403 L HN 0.382 nan 8.230 nan 0.000 0.433 404 K N -0.452 120.008 120.400 0.100 0.000 2.148 404 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 404 K C 0.240 176.940 176.600 0.166 0.000 1.050 404 K CA 0.697 57.056 56.287 0.121 0.000 0.942 404 K CB 0.188 32.764 32.500 0.127 0.000 0.724 404 K HN 0.072 nan 8.250 nan 0.000 0.446 405 V N 3.032 123.076 119.914 0.217 0.000 2.340 405 V HA 0.088 4.208 4.120 -0.000 0.000 0.277 405 V C -1.833 174.264 176.094 0.004 0.000 1.017 405 V CA -1.195 61.206 62.300 0.169 0.000 0.820 405 V CB 1.491 33.547 31.823 0.388 0.000 1.028 405 V HN 0.052 nan 8.190 nan 0.000 0.436 406 P HA -0.077 nan 4.420 nan 0.000 0.217 406 P C 0.506 177.734 177.300 -0.120 0.000 1.151 406 P CA 0.450 63.519 63.100 -0.051 0.000 0.828 406 P CB 0.463 32.152 31.700 -0.019 0.000 0.788 407 E N 0.007 120.127 120.200 -0.133 0.000 3.072 407 E HA -0.049 4.301 4.350 -0.000 0.000 0.303 407 E C 0.530 176.991 176.600 -0.233 0.000 0.973 407 E CA 0.803 57.097 56.400 -0.177 0.000 1.009 407 E CB -0.377 29.192 29.700 -0.218 0.000 1.068 407 E HN 0.371 nan 8.360 nan 0.000 0.475 408 A N 2.203 124.889 122.820 -0.225 0.000 2.869 408 A HA -0.280 4.040 4.320 -0.000 0.000 0.280 408 A C -0.319 177.105 177.584 -0.267 0.000 1.458 408 A CA 1.064 52.946 52.037 -0.258 0.000 0.776 408 A CB -2.299 16.541 19.000 -0.267 0.000 1.028 408 A HN 0.677 nan 8.150 nan 0.000 0.547 409 N N 1.160 119.716 118.700 -0.240 0.000 2.429 409 N HA 0.313 5.053 4.740 -0.000 0.000 0.271 409 N C 0.320 175.600 175.510 -0.382 0.000 1.272 409 N CA 0.822 53.735 53.050 -0.228 0.000 0.921 409 N CB 0.641 39.055 38.487 -0.122 0.000 1.128 409 N HN 0.547 nan 8.380 nan 0.000 0.481 410 S N 2.542 117.987 115.700 -0.424 0.000 2.549 410 S HA -0.012 4.458 4.470 -0.000 0.000 0.286 410 S C 0.959 175.165 174.600 -0.657 0.000 1.314 410 S CA -0.020 57.870 58.200 -0.516 0.000 1.062 410 S CB 0.207 63.165 63.200 -0.402 0.000 0.865 410 S HN 0.709 nan 8.310 nan 0.000 0.498 411 S N 4.773 120.192 115.700 -0.469 0.000 3.402 411 S HA -0.171 4.299 4.470 -0.000 0.000 0.329 411 S C 0.943 175.638 174.600 0.158 0.000 1.194 411 S CA 1.476 59.595 58.200 -0.134 0.000 0.951 411 S CB -2.087 61.057 63.200 -0.094 0.000 0.975 411 S HN 0.944 nan 8.310 nan 0.000 0.574 412 W N -2.406 118.785 121.300 -0.181 0.000 1.843 412 W HA -0.474 4.186 4.660 -0.000 0.000 0.294 412 W C 1.475 177.949 176.519 -0.075 0.000 1.865 412 W CA 1.599 58.877 57.345 -0.112 0.000 2.170 412 W CB -2.261 27.157 29.460 -0.070 0.000 0.948 412 W HN 0.515 nan 8.180 nan 0.000 0.448 413 M N 0.687 120.444 119.600 0.261 0.000 1.800 413 M HA 0.071 4.551 4.480 -0.000 0.000 0.119 413 M C 0.501 176.897 176.300 0.159 0.000 0.959 413 M CA 1.748 57.145 55.300 0.161 0.000 0.905 413 M CB -0.308 32.357 32.600 0.108 0.000 0.724 413 M HN 0.324 nan 8.290 nan 0.000 0.458 414 D N -2.479 117.994 120.400 0.121 0.000 4.105 414 D HA -0.067 4.573 4.640 -0.000 0.000 0.287 414 D C -0.869 175.460 176.300 0.049 0.000 1.101 414 D CA 0.239 54.294 54.000 0.091 0.000 1.066 414 D CB -0.320 40.539 40.800 0.097 0.000 3.158 414 D HN 0.567 nan 8.370 nan 0.000 0.574 415 T N 0.391 114.963 114.554 0.030 0.000 3.000 415 T HA 0.309 4.659 4.350 -0.000 0.000 0.248 415 T C 0.575 175.282 174.700 0.010 0.000 1.034 415 T CA 0.573 62.683 62.100 0.017 0.000 1.060 415 T CB 0.551 69.426 68.868 0.012 0.000 0.983 415 T HN 0.289 nan 8.240 nan 0.000 0.482 416 V N 3.408 123.327 119.914 0.008 0.000 2.680 416 V HA 0.369 4.488 4.120 -0.000 0.000 0.309 416 V C 0.639 176.731 176.094 -0.003 0.000 1.052 416 V CA -0.822 61.479 62.300 0.002 0.000 0.908 416 V CB 1.952 33.777 31.823 0.003 0.000 1.001 416 V HN 0.217 nan 8.190 nan 0.000 0.431 417 I N 1.841 122.403 120.570 -0.015 0.000 3.172 417 I HA 0.370 4.540 4.170 -0.000 0.000 0.278 417 I C 0.862 176.972 176.117 -0.012 0.000 1.174 417 I CA -0.008 61.282 61.300 -0.017 0.000 1.445 417 I CB -1.042 36.938 38.000 -0.033 0.000 1.175 417 I HN 0.778 nan 8.210 nan 0.000 0.447 418 R N 2.617 123.110 120.500 -0.011 0.000 1.884 418 R HA -0.240 4.100 4.340 -0.000 0.000 0.377 418 R C 0.592 176.891 176.300 -0.002 0.000 1.211 418 R CA 1.081 57.172 56.100 -0.014 0.000 1.026 418 R CB -1.631 28.647 30.300 -0.037 0.000 3.052 418 R HN 0.748 nan 8.270 nan 0.000 0.489 419 Q N 3.596 123.404 119.800 0.013 0.000 2.063 419 Q HA -0.105 4.235 4.340 -0.000 0.000 0.194 419 Q C 0.801 176.832 176.000 0.051 0.000 0.974 419 Q CA 0.827 56.651 55.803 0.034 0.000 0.827 419 Q CB 0.040 28.803 28.738 0.042 0.000 0.902 419 Q HN 0.799 nan 8.270 nan 0.000 0.462 420 N N 0.481 119.209 118.700 0.047 0.000 1.770 420 N HA -0.367 4.373 4.740 -0.000 0.000 0.139 420 N C -0.124 175.466 175.510 0.134 0.000 0.246 420 N CA 2.568 55.652 53.050 0.057 0.000 1.362 420 N CB -0.814 37.694 38.487 0.036 0.000 1.285 420 N HN 0.712 nan 8.380 nan 0.000 0.429 421 H N -0.858 118.208 119.070 -0.006 0.000 6.284 421 H HA 0.247 4.802 4.556 -0.000 0.000 0.891 421 H C 0.153 175.482 175.328 0.002 0.000 1.983 421 H CA 0.892 56.937 56.048 -0.006 0.000 1.406 421 H CB -0.828 28.920 29.762 -0.024 0.000 4.678 421 H HN 0.456 nan 8.280 nan 0.000 0.688 422 V N 3.108 122.937 119.914 -0.142 0.000 0.728 422 V HA -0.335 3.785 4.120 -0.000 0.000 0.093 422 V C -0.390 175.703 176.094 -0.003 0.000 0.798 422 V CA 1.959 64.206 62.300 -0.087 0.000 3.073 422 V CB -0.488 31.193 31.823 -0.236 0.000 0.257 422 V HN 1.071 nan 8.190 nan 0.000 0.080 423 V N 2.299 122.217 119.914 0.007 0.000 3.483 423 V HA 0.350 4.470 4.120 -0.000 0.000 0.269 423 V C -1.461 174.680 176.094 0.078 0.000 0.854 423 V CA -0.121 62.212 62.300 0.055 0.000 1.169 423 V CB 1.133 32.995 31.823 0.065 0.000 0.867 423 V HN 0.875 nan 8.190 nan 0.000 0.497 424 D N 2.335 122.785 120.400 0.084 0.000 2.412 424 D HA 0.426 5.066 4.640 -0.000 0.000 0.224 424 D C -0.175 176.218 176.300 0.154 0.000 1.093 424 D CA 0.037 54.107 54.000 0.117 0.000 0.850 424 D CB 2.615 43.451 40.800 0.061 0.000 1.046 424 D HN 0.291 nan 8.370 nan 0.000 0.507 425 V N 1.813 121.832 119.914 0.175 0.000 2.532 425 V HA 0.522 4.642 4.120 -0.000 0.000 0.295 425 V C -0.329 175.859 176.094 0.157 0.000 1.041 425 V CA -0.148 62.268 62.300 0.194 0.000 0.926 425 V CB 1.760 33.714 31.823 0.218 0.000 0.992 425 V HN 0.472 nan 8.190 nan 0.000 0.457 426 S N 4.191 119.972 115.700 0.134 0.000 2.568 426 S HA 0.799 5.269 4.470 -0.000 0.000 0.302 426 S C -0.872 173.769 174.600 0.068 0.000 1.082 426 S CA -0.566 57.696 58.200 0.104 0.000 1.009 426 S CB 1.928 65.188 63.200 0.100 0.000 1.069 426 S HN 0.687 nan 8.310 nan 0.000 0.500 427 V N 1.559 121.506 119.914 0.056 0.000 2.604 427 V HA 0.709 4.829 4.120 -0.000 0.000 0.305 427 V C 0.233 176.341 176.094 0.024 0.000 1.043 427 V CA -1.089 61.230 62.300 0.033 0.000 0.888 427 V CB 1.527 33.370 31.823 0.033 0.000 0.995 427 V HN 1.045 nan 8.190 nan 0.000 0.429 428 A N 3.650 126.478 122.820 0.012 0.000 2.477 428 A HA 0.578 4.898 4.320 -0.000 0.000 0.246 428 A C -0.242 177.337 177.584 -0.009 0.000 1.078 428 A CA -0.026 52.013 52.037 0.003 0.000 0.770 428 A CB 0.341 19.342 19.000 0.002 0.000 1.011 428 A HN 0.951 nan 8.150 nan 0.000 0.494 429 V N 3.095 122.995 119.914 -0.023 0.000 2.454 429 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 429 V C 0.451 176.504 176.094 -0.068 0.000 0.993 429 V CA -0.348 61.932 62.300 -0.034 0.000 0.836 429 V CB 1.044 32.854 31.823 -0.022 0.000 1.055 429 V HN 0.965 nan 8.190 nan 0.000 0.452 430 S N 4.043 119.696 115.700 -0.078 0.000 2.506 430 S HA 0.264 4.734 4.470 -0.000 0.000 0.291 430 S C 0.603 175.134 174.600 -0.115 0.000 1.230 430 S CA 0.248 58.374 58.200 -0.124 0.000 1.107 430 S CB -0.040 63.103 63.200 -0.095 0.000 0.942 430 S HN 0.964 nan 8.310 nan 0.000 0.502 431 T N 3.846 118.309 114.554 -0.152 0.000 2.940 431 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 431 T C -2.046 172.574 174.700 -0.134 0.000 1.033 431 T CA -2.020 60.010 62.100 -0.117 0.000 1.033 431 T CB 1.221 70.030 68.868 -0.099 0.000 1.079 431 T HN 0.211 nan 8.240 nan 0.000 0.496 432 P HA -0.112 nan 4.420 nan 0.000 0.216 432 P C 1.594 178.849 177.300 -0.074 0.000 1.150 432 P CA 1.650 64.712 63.100 -0.063 0.000 0.843 432 P CB -0.258 31.420 31.700 -0.038 0.000 0.787 433 A N -1.220 121.548 122.820 -0.087 0.000 1.829 433 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 433 A C 1.641 179.117 177.584 -0.180 0.000 1.207 433 A CA 2.255 54.240 52.037 -0.087 0.000 0.622 433 A CB -1.242 17.714 19.000 -0.073 0.000 0.846 433 A HN 0.347 nan 8.150 nan 0.000 0.447 434 G N -2.519 106.098 108.800 -0.304 0.000 2.649 434 G HA2 0.398 4.358 3.960 -0.000 0.000 0.078 434 G HA3 0.398 4.358 3.960 -0.000 0.000 0.078 434 G C -1.400 173.164 174.900 -0.559 0.000 1.110 434 G CA 0.145 44.831 45.100 -0.690 0.000 1.269 434 G HN 0.982 nan 8.290 nan 0.000 0.581 435 L N 1.380 122.298 121.223 -0.508 0.000 2.301 435 L HA 0.829 5.169 4.340 -0.000 0.000 0.278 435 L C -0.799 176.008 176.870 -0.103 0.000 1.022 435 L CA -0.856 53.834 54.840 -0.250 0.000 0.854 435 L CB 0.907 42.879 42.059 -0.145 0.000 1.226 435 L HN 0.518 nan 8.230 nan 0.000 0.429 436 I N 3.629 124.153 120.570 -0.076 0.000 2.437 436 I HA 0.502 4.672 4.170 -0.000 0.000 0.298 436 I C -0.067 176.051 176.117 0.002 0.000 0.984 436 I CA 0.259 61.545 61.300 -0.023 0.000 1.214 436 I CB 2.048 40.036 38.000 -0.020 0.000 1.365 436 I HN 0.654 nan 8.210 nan 0.000 0.469 437 T N 8.504 123.075 114.554 0.029 0.000 3.250 437 T HA 0.496 4.846 4.350 -0.000 0.000 0.391 437 T C -2.673 172.068 174.700 0.068 0.000 1.502 437 T CA -1.723 60.404 62.100 0.044 0.000 1.320 437 T CB 0.015 68.912 68.868 0.047 0.000 1.102 437 T HN 0.467 nan 8.240 nan 0.000 0.610 438 P HA 0.288 nan 4.420 nan 0.000 0.271 438 P C -0.454 176.918 177.300 0.120 0.000 1.218 438 P CA -0.587 62.567 63.100 0.090 0.000 0.780 438 P CB 0.915 32.650 31.700 0.059 0.000 0.901 439 I N 2.832 123.511 120.570 0.182 0.000 2.562 439 I HA 0.400 4.570 4.170 -0.000 0.000 0.301 439 I C -1.172 175.114 176.117 0.280 0.000 1.003 439 I CA -1.018 60.422 61.300 0.233 0.000 1.127 439 I CB 2.081 40.249 38.000 0.279 0.000 1.304 439 I HN 0.102 nan 8.210 nan 0.000 0.446 440 V N 8.672 128.748 119.914 0.269 0.000 2.349 440 V HA 0.401 4.521 4.120 -0.000 0.000 0.284 440 V C 0.221 176.557 176.094 0.402 0.000 1.014 440 V CA -0.379 62.098 62.300 0.295 0.000 0.826 440 V CB 0.139 32.050 31.823 0.147 0.000 1.009 440 V HN 0.763 nan 8.190 nan 0.000 0.431 441 F N 4.294 124.342 119.950 0.163 0.000 2.252 441 F HA -0.242 4.285 4.527 -0.000 0.000 0.178 441 F C 1.413 177.251 175.800 0.064 0.000 0.791 441 F CA 1.815 59.905 58.000 0.149 0.000 0.764 441 F CB -0.643 38.417 39.000 0.100 0.000 0.791 441 F HN 0.827 nan 8.300 nan 0.000 0.667 442 N N -1.469 117.387 118.700 0.260 0.000 4.028 442 N HA -0.053 4.687 4.740 -0.000 0.000 0.278 442 N C -0.125 175.397 175.510 0.020 0.000 2.141 442 N CA 0.526 53.623 53.050 0.080 0.000 2.619 442 N CB -0.922 37.610 38.487 0.075 0.000 0.444 442 N HN 0.692 nan 8.380 nan 0.000 0.549 443 A N 2.104 124.882 122.820 -0.070 0.000 2.030 443 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 443 A C 0.994 178.642 177.584 0.106 0.000 1.164 443 A CA 1.825 53.855 52.037 -0.011 0.000 0.697 443 A CB -0.134 18.892 19.000 0.044 0.000 0.827 443 A HN 0.973 nan 8.150 nan 0.000 0.457 444 H N -3.624 115.459 119.070 0.021 0.000 4.283 444 H HA 0.210 4.765 4.556 -0.000 0.000 0.286 444 H C -0.887 174.449 175.328 0.012 0.000 1.006 444 H CA -0.108 55.949 56.048 0.014 0.000 1.196 444 H CB -1.614 28.152 29.762 0.007 0.000 3.833 444 H HN 0.350 nan 8.280 nan 0.000 0.711 445 I N 1.297 121.755 120.570 -0.187 0.000 2.842 445 I HA 0.526 4.696 4.170 -0.000 0.000 0.297 445 I C -1.828 174.241 176.117 -0.080 0.000 1.380 445 I CA -0.443 60.782 61.300 -0.125 0.000 1.018 445 I CB 2.118 40.001 38.000 -0.195 0.000 1.311 445 I HN 0.284 nan 8.210 nan 0.000 0.439 446 K N 5.574 125.942 120.400 -0.053 0.000 2.745 446 K HA 0.412 4.732 4.320 -0.000 0.000 0.293 446 K C -0.311 176.262 176.600 -0.046 0.000 1.271 446 K CA -0.579 55.683 56.287 -0.042 0.000 1.060 446 K CB 1.239 33.723 32.500 -0.027 0.000 1.394 446 K HN 0.846 nan 8.250 nan 0.000 0.537 447 G N 0.449 109.224 108.800 -0.041 0.000 2.732 447 G HA2 0.116 4.076 3.960 -0.000 0.000 0.244 447 G HA3 0.116 4.076 3.960 -0.000 0.000 0.244 447 G C 1.185 176.067 174.900 -0.030 0.000 1.226 447 G CA -0.538 44.541 45.100 -0.034 0.000 0.860 447 G HN 0.199 nan 8.290 nan 0.000 0.583 448 V N 0.796 120.699 119.914 -0.019 0.000 2.407 448 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 448 V C 2.755 178.845 176.094 -0.006 0.000 1.055 448 V CA 2.609 64.906 62.300 -0.005 0.000 1.049 448 V CB -0.775 31.056 31.823 0.013 0.000 0.662 448 V HN 0.978 nan 8.190 nan 0.000 0.455 449 E N 1.270 121.462 120.200 -0.014 0.000 2.107 449 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 449 E C 2.108 178.689 176.600 -0.032 0.000 0.982 449 E CA 1.684 58.072 56.400 -0.020 0.000 0.809 449 E CB -0.710 28.976 29.700 -0.023 0.000 0.756 449 E HN 0.693 nan 8.360 nan 0.000 0.459 450 T N 0.899 115.430 114.554 -0.039 0.000 2.812 450 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 450 T C 2.284 176.959 174.700 -0.042 0.000 1.042 450 T CA 1.225 63.292 62.100 -0.054 0.000 1.140 450 T CB -0.805 68.028 68.868 -0.059 0.000 0.870 450 T HN 0.439 nan 8.240 nan 0.000 0.445 451 I N 0.669 121.224 120.570 -0.026 0.000 2.252 451 I HA 0.156 4.326 4.170 -0.000 0.000 0.245 451 I C 2.814 178.928 176.117 -0.004 0.000 1.102 451 I CA 1.385 62.679 61.300 -0.010 0.000 1.385 451 I CB -0.895 37.099 38.000 -0.010 0.000 1.064 451 I HN 0.263 nan 8.210 nan 0.000 0.414 452 A N 1.263 124.080 122.820 -0.005 0.000 2.016 452 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 452 A C 2.044 179.620 177.584 -0.013 0.000 1.162 452 A CA 1.497 53.534 52.037 -0.000 0.000 0.662 452 A CB -0.871 18.132 19.000 0.005 0.000 0.812 452 A HN 0.556 nan 8.150 nan 0.000 0.450 453 N N 0.889 119.572 118.700 -0.027 0.000 2.453 453 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 453 N C 0.847 176.329 175.510 -0.047 0.000 1.041 453 N CA 1.698 54.723 53.050 -0.042 0.000 0.900 453 N CB -0.154 38.297 38.487 -0.060 0.000 0.961 453 N HN 0.661 nan 8.380 nan 0.000 0.443 454 D N -2.055 118.322 120.400 -0.038 0.000 2.392 454 D HA 0.029 4.669 4.640 -0.000 0.000 0.206 454 D C 1.703 177.995 176.300 -0.013 0.000 1.046 454 D CA -0.005 53.975 54.000 -0.034 0.000 0.865 454 D CB -0.289 40.493 40.800 -0.029 0.000 0.969 454 D HN -0.010 nan 8.370 nan 0.000 0.509 455 V N 0.633 120.544 119.914 -0.005 0.000 2.295 455 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 455 V C 2.506 178.598 176.094 -0.003 0.000 1.049 455 V CA 1.637 63.939 62.300 0.003 0.000 1.024 455 V CB -0.355 31.474 31.823 0.009 0.000 0.648 455 V HN 0.289 nan 8.190 nan 0.000 0.447 456 V N -0.864 119.045 119.914 -0.009 0.000 2.427 456 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 456 V C 2.633 178.717 176.094 -0.017 0.000 1.051 456 V CA 2.578 64.871 62.300 -0.012 0.000 1.048 456 V CB 0.250 32.064 31.823 -0.015 0.000 0.666 456 V HN 0.633 nan 8.190 nan 0.000 0.456 457 S N -0.584 115.102 115.700 -0.024 0.000 2.355 457 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 457 S C 1.879 176.465 174.600 -0.023 0.000 1.031 457 S CA 1.914 60.095 58.200 -0.031 0.000 0.993 457 S CB -0.398 62.773 63.200 -0.048 0.000 0.859 457 S HN 0.604 nan 8.310 nan 0.000 0.453 458 L N 1.035 122.249 121.223 -0.015 0.000 2.141 458 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 458 L C 2.928 179.795 176.870 -0.006 0.000 1.094 458 L CA 1.079 55.916 54.840 -0.005 0.000 0.763 458 L CB -0.699 41.364 42.059 0.007 0.000 0.908 458 L HN 0.403 nan 8.230 nan 0.000 0.437 459 A N 0.494 123.309 122.820 -0.007 0.000 1.898 459 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 459 A C 2.486 180.064 177.584 -0.011 0.000 1.181 459 A CA 2.199 54.231 52.037 -0.008 0.000 0.620 459 A CB -0.921 18.075 19.000 -0.007 0.000 0.819 459 A HN 0.506 nan 8.150 nan 0.000 0.442 460 T N -1.639 112.907 114.554 -0.013 0.000 2.777 460 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 460 T C 1.806 176.498 174.700 -0.013 0.000 1.040 460 T CA 1.496 63.588 62.100 -0.013 0.000 1.141 460 T CB -0.354 68.504 68.868 -0.016 0.000 0.868 460 T HN 0.506 nan 8.240 nan 0.000 0.444 461 K N 1.555 121.947 120.400 -0.013 0.000 2.097 461 K HA 0.102 4.422 4.320 -0.000 0.000 0.206 461 K C 2.790 179.384 176.600 -0.010 0.000 1.049 461 K CA 1.152 57.433 56.287 -0.010 0.000 0.933 461 K CB -0.495 32.000 32.500 -0.009 0.000 0.717 461 K HN 0.473 nan 8.250 nan 0.000 0.442 462 A N 1.768 124.581 122.820 -0.012 0.000 1.902 462 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 462 A C 2.025 179.597 177.584 -0.021 0.000 1.181 462 A CA 1.351 53.378 52.037 -0.017 0.000 0.623 462 A CB -0.365 18.624 19.000 -0.018 0.000 0.818 462 A HN 0.222 nan 8.150 nan 0.000 0.443 463 R N -0.579 119.911 120.500 -0.017 0.000 2.189 463 R HA -0.016 4.324 4.340 -0.000 0.000 0.218 463 R C 0.728 177.020 176.300 -0.015 0.000 1.074 463 R CA 1.041 57.131 56.100 -0.017 0.000 0.991 463 R CB -0.003 30.288 30.300 -0.014 0.000 0.883 463 R HN 0.419 nan 8.270 nan 0.000 0.457 464 E N -0.297 119.896 120.200 -0.013 0.000 2.465 464 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 464 E C 0.694 177.289 176.600 -0.008 0.000 1.028 464 E CA 0.168 56.562 56.400 -0.010 0.000 0.899 464 E CB 0.864 30.559 29.700 -0.008 0.000 1.032 464 E HN 0.405 nan 8.360 nan 0.000 0.468 465 G N 2.855 111.648 108.800 -0.012 0.000 2.361 465 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.294 465 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.294 465 G C 0.702 175.601 174.900 -0.002 0.000 1.004 465 G CA 1.119 46.212 45.100 -0.012 0.000 0.870 465 G HN 0.273 nan 8.290 nan 0.000 0.510 466 K N -0.512 119.889 120.400 0.001 0.000 2.814 466 K HA 0.467 4.787 4.320 -0.000 0.000 0.213 466 K C -0.260 176.350 176.600 0.017 0.000 1.113 466 K CA -0.471 55.822 56.287 0.009 0.000 1.145 466 K CB -0.047 32.456 32.500 0.004 0.000 0.948 466 K HN 0.257 nan 8.250 nan 0.000 0.464 467 L N 2.488 123.722 121.223 0.017 0.000 2.372 467 L HA 0.409 4.748 4.340 -0.000 0.000 0.274 467 L C -0.999 175.894 176.870 0.038 0.000 0.988 467 L CA -0.593 54.263 54.840 0.027 0.000 0.833 467 L CB 1.761 43.829 42.059 0.014 0.000 1.236 467 L HN 0.102 nan 8.230 nan 0.000 0.410 468 Q N 3.535 123.376 119.800 0.068 0.000 2.364 468 Q HA 0.326 4.666 4.340 -0.000 0.000 0.251 468 Q C -2.938 173.142 176.000 0.132 0.000 0.927 468 Q CA -1.410 54.447 55.803 0.090 0.000 0.924 468 Q CB 2.186 30.978 28.738 0.090 0.000 1.419 468 Q HN 0.333 nan 8.270 nan 0.000 0.427 469 P HA -0.182 nan 4.420 nan 0.000 0.220 469 P C 1.063 178.451 177.300 0.145 0.000 1.148 469 P CA 1.502 64.685 63.100 0.139 0.000 0.803 469 P CB 0.163 31.926 31.700 0.105 0.000 0.782 470 H N 0.996 120.103 119.070 0.061 0.000 2.387 470 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 470 H C 1.474 176.842 175.328 0.066 0.000 1.099 470 H CA 1.505 57.582 56.048 0.048 0.000 1.315 470 H CB -0.187 29.598 29.762 0.038 0.000 1.380 470 H HN -0.058 nan 8.280 nan 0.000 0.513 471 E N -0.655 119.640 120.200 0.157 0.000 2.461 471 E HA -0.023 4.327 4.350 -0.000 0.000 0.196 471 E C -0.597 176.129 176.600 0.209 0.000 1.129 471 E CA 0.259 56.739 56.400 0.133 0.000 0.902 471 E CB -0.243 29.547 29.700 0.150 0.000 0.963 471 E HN 0.556 nan 8.360 nan 0.000 0.503 472 F N -0.467 119.453 119.950 -0.050 0.000 2.961 472 F HA -0.031 4.496 4.527 -0.000 0.000 0.463 472 F C 0.640 176.406 175.800 -0.057 0.000 0.879 472 F CA -0.179 57.788 58.000 -0.054 0.000 1.125 472 F CB -0.898 38.097 39.000 -0.010 0.000 2.742 472 F HN -0.196 nan 8.300 nan 0.000 0.438 473 Q N 1.259 120.955 119.800 -0.174 0.000 0.619 473 Q HA 0.182 4.522 4.340 -0.000 0.000 0.889 473 Q C 1.148 177.009 176.000 -0.232 0.000 0.861 473 Q CA 1.253 56.981 55.803 -0.124 0.000 0.883 473 Q CB -0.490 28.187 28.738 -0.102 0.000 0.966 473 Q HN 0.775 nan 8.270 nan 0.000 0.169 474 G N 0.411 109.101 108.800 -0.182 0.000 2.354 474 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.278 474 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.278 474 G C -0.084 174.775 174.900 -0.069 0.000 0.953 474 G CA 0.145 45.154 45.100 -0.151 0.000 1.346 474 G HN 0.596 nan 8.290 nan 0.000 0.467 475 G N -0.343 108.460 108.800 0.005 0.000 2.448 475 G HA2 0.778 4.738 3.960 -0.000 0.000 0.324 475 G HA3 0.778 4.738 3.960 -0.000 0.000 0.324 475 G C 0.769 175.715 174.900 0.077 0.000 1.203 475 G CA 0.550 45.687 45.100 0.062 0.000 0.954 475 G HN 1.124 nan 8.290 nan 0.000 0.480 476 T N -1.920 112.707 114.554 0.120 0.000 2.990 476 T HA 0.428 4.777 4.350 -0.000 0.000 0.250 476 T C -0.039 174.752 174.700 0.151 0.000 1.041 476 T CA 0.014 62.170 62.100 0.093 0.000 1.010 476 T CB 0.175 69.111 68.868 0.114 0.000 1.003 476 T HN 0.702 nan 8.240 nan 0.000 0.499 477 F N 0.449 120.415 119.950 0.026 0.000 2.689 477 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 477 F C -1.668 174.162 175.800 0.050 0.000 1.068 477 F CA -0.760 57.259 58.000 0.031 0.000 1.023 477 F CB 1.167 40.194 39.000 0.045 0.000 1.264 477 F HN 0.028 nan 8.300 nan 0.000 0.474 478 T N 6.494 121.076 114.554 0.047 0.000 2.893 478 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 478 T C -0.977 173.626 174.700 -0.162 0.000 1.027 478 T CA -0.587 61.499 62.100 -0.024 0.000 0.988 478 T CB 0.920 69.800 68.868 0.019 0.000 1.043 478 T HN 0.732 nan 8.240 nan 0.000 0.461 479 I N 1.714 122.230 120.570 -0.090 0.000 2.437 479 I HA 0.758 4.928 4.170 -0.000 0.000 0.298 479 I C -0.116 175.981 176.117 -0.033 0.000 0.984 479 I CA -0.591 60.658 61.300 -0.086 0.000 1.214 479 I CB 2.046 40.025 38.000 -0.036 0.000 1.365 479 I HN 0.540 nan 8.210 nan 0.000 0.469 480 S N 4.660 120.343 115.700 -0.028 0.000 2.406 480 S HA 0.267 4.737 4.470 -0.000 0.000 0.224 480 S C -0.425 174.156 174.600 -0.031 0.000 1.426 480 S CA -0.656 57.531 58.200 -0.021 0.000 1.179 480 S CB -0.285 62.909 63.200 -0.010 0.000 1.042 480 S HN 0.734 nan 8.310 nan 0.000 0.479 481 N N 4.619 123.311 118.700 -0.014 0.000 2.402 481 N HA 0.196 4.936 4.740 -0.000 0.000 0.252 481 N C -0.243 175.257 175.510 -0.017 0.000 1.118 481 N CA -0.051 52.997 53.050 -0.003 0.000 0.945 481 N CB 0.153 38.650 38.487 0.017 0.000 1.147 481 N HN 0.694 nan 8.380 nan 0.000 0.495 482 L N 2.706 123.913 121.223 -0.026 0.000 3.209 482 L HA 0.324 4.664 4.340 -0.000 0.000 0.279 482 L C 1.850 178.738 176.870 0.029 0.000 1.301 482 L CA -0.496 54.331 54.840 -0.022 0.000 1.004 482 L CB 0.437 42.447 42.059 -0.081 0.000 1.402 482 L HN 0.569 nan 8.230 nan 0.000 0.577 483 G N 1.514 110.330 108.800 0.028 0.000 2.550 483 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.222 483 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.222 483 G C 1.372 176.301 174.900 0.049 0.000 1.113 483 G CA 0.985 46.106 45.100 0.035 0.000 0.748 483 G HN 0.665 nan 8.290 nan 0.000 0.585 484 M N -1.965 117.669 119.600 0.057 0.000 2.858 484 M HA 0.419 4.899 4.480 -0.000 0.000 0.208 484 M C 0.875 177.288 176.300 0.188 0.000 1.013 484 M CA 0.932 56.280 55.300 0.080 0.000 1.074 484 M CB -0.509 32.123 32.600 0.054 0.000 1.704 484 M HN 0.218 nan 8.290 nan 0.000 0.520 485 F N -0.875 119.050 119.950 -0.041 0.000 1.945 485 F HA 0.614 5.141 4.527 0.000 0.000 0.230 485 F C -0.507 175.267 175.800 -0.043 0.000 1.294 485 F CA 0.291 58.263 58.000 -0.046 0.000 1.150 485 F CB 0.118 39.080 39.000 -0.064 0.000 2.122 485 F HN 0.065 nan 8.300 nan 0.000 0.102 486 G N 0.700 109.567 108.800 0.111 0.000 2.519 486 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 486 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 486 G C -2.286 172.694 174.900 0.135 0.000 1.507 486 G CA -0.061 45.013 45.100 -0.044 0.000 0.806 486 G HN 1.013 nan 8.290 nan 0.000 0.523 487 I N -1.369 119.227 120.570 0.043 0.000 2.586 487 I HA 0.760 4.930 4.170 -0.000 0.000 0.288 487 I C -0.848 175.287 176.117 0.030 0.000 1.147 487 I CA -1.124 60.196 61.300 0.035 0.000 1.047 487 I CB 2.412 40.419 38.000 0.012 0.000 1.244 487 I HN 0.545 nan 8.210 nan 0.000 0.429 488 K N 3.674 124.086 120.400 0.019 0.000 2.756 488 K HA 0.527 4.847 4.320 -0.000 0.000 0.218 488 K C -0.884 175.688 176.600 -0.047 0.000 1.057 488 K CA -0.708 55.589 56.287 0.016 0.000 1.056 488 K CB 0.687 33.199 32.500 0.020 0.000 1.235 488 K HN 0.808 nan 8.250 nan 0.000 0.547 489 N N 1.521 120.198 118.700 -0.038 0.000 2.413 489 N HA -0.202 4.538 4.740 -0.000 0.000 0.282 489 N C -1.759 173.301 175.510 -0.750 0.000 1.368 489 N CA 0.398 53.322 53.050 -0.211 0.000 0.627 489 N CB -0.355 38.093 38.487 -0.065 0.000 0.899 489 N HN 0.618 nan 8.380 nan 0.000 0.517 490 F N 1.487 121.162 119.950 -0.458 0.000 2.631 490 F HA 0.796 5.323 4.527 -0.000 0.000 0.308 490 F C -0.326 175.439 175.800 -0.059 0.000 1.097 490 F CA 0.063 57.884 58.000 -0.298 0.000 0.952 490 F CB 2.108 41.004 39.000 -0.174 0.000 1.307 490 F HN 0.187 nan 8.300 nan 0.000 0.450 491 S N 0.977 116.037 115.700 -1.068 0.000 2.862 491 S HA 0.804 5.273 4.470 -0.000 0.000 0.300 491 S C -1.365 172.800 174.600 -0.724 0.000 1.240 491 S CA -0.235 57.656 58.200 -0.515 0.000 1.025 491 S CB 1.097 64.192 63.200 -0.174 0.000 1.340 491 S HN 1.823 nan 8.310 nan 0.000 0.544 492 A N 0.888 123.513 122.820 -0.325 0.000 4.917 492 A HA 0.080 4.400 4.320 -0.000 0.000 0.151 492 A C -0.140 177.362 177.584 -0.137 0.000 1.184 492 A CA -0.561 51.339 52.037 -0.229 0.000 1.123 492 A CB -2.297 16.581 19.000 -0.203 0.000 0.701 492 A HN 0.563 nan 8.150 nan 0.000 0.536 493 I N 0.769 121.234 120.570 -0.175 0.000 3.279 493 I HA -0.088 4.082 4.170 -0.000 0.000 0.294 493 I C 1.962 178.015 176.117 -0.107 0.000 1.263 493 I CA 1.425 62.638 61.300 -0.145 0.000 1.389 493 I CB 0.228 38.079 38.000 -0.248 0.000 1.329 493 I HN 0.683 nan 8.210 nan 0.000 0.594 494 I N 0.980 121.512 120.570 -0.064 0.000 5.826 494 I HA 0.225 4.395 4.170 -0.000 0.000 0.231 494 I C 0.093 176.185 176.117 -0.043 0.000 0.892 494 I CA -0.316 60.964 61.300 -0.035 0.000 1.799 494 I CB -0.096 37.902 38.000 -0.003 0.000 1.433 494 I HN 0.652 nan 8.210 nan 0.000 0.466 495 N N 0.758 119.439 118.700 -0.031 0.000 2.335 495 N HA 0.422 5.162 4.740 -0.000 0.000 0.304 495 N C -2.268 173.207 175.510 -0.058 0.000 1.135 495 N CA -2.501 50.529 53.050 -0.034 0.000 0.817 495 N CB 0.564 39.045 38.487 -0.011 0.000 1.294 495 N HN 0.093 nan 8.380 nan 0.000 0.497 496 P HA -0.078 nan 4.420 nan 0.000 0.218 496 P C -1.199 176.001 177.300 -0.165 0.000 1.148 496 P CA 1.634 64.651 63.100 -0.137 0.000 0.822 496 P CB -0.886 30.735 31.700 -0.132 0.000 0.784 497 P HA -0.070 nan 4.420 nan 0.000 0.219 497 P C 0.829 178.082 177.300 -0.080 0.000 1.150 497 P CA 1.433 64.480 63.100 -0.089 0.000 0.814 497 P CB 0.031 31.711 31.700 -0.033 0.000 0.787 498 Q N -0.082 119.688 119.800 -0.050 0.000 2.365 498 Q HA 0.651 4.991 4.340 -0.000 0.000 0.269 498 Q C -1.494 174.503 176.000 -0.005 0.000 1.061 498 Q CA -0.905 54.891 55.803 -0.013 0.000 0.816 498 Q CB 1.966 30.713 28.738 0.015 0.000 1.325 498 Q HN 0.066 nan 8.270 nan 0.000 0.446 499 A N 1.816 124.665 122.820 0.049 0.000 2.354 499 A HA 0.712 5.032 4.320 -0.000 0.000 0.321 499 A C -1.117 176.568 177.584 0.167 0.000 1.125 499 A CA -0.660 51.441 52.037 0.106 0.000 0.799 499 A CB 1.220 20.301 19.000 0.135 0.000 1.293 499 A HN 0.857 nan 8.150 nan 0.000 0.452 500 C N 2.526 121.904 119.300 0.129 0.000 2.355 500 C HA 0.584 5.044 4.460 -0.000 0.000 0.332 500 C C 1.572 176.405 174.990 -0.261 0.000 1.255 500 C CA -0.479 58.522 59.018 -0.027 0.000 1.792 500 C CB -0.474 27.255 27.740 -0.018 0.000 2.300 500 C HN 0.904 nan 8.230 nan 0.000 0.515 501 I N 4.200 124.203 120.570 -0.945 0.000 2.201 501 I HA 0.327 4.497 4.170 -0.000 0.000 0.233 501 I C -0.207 175.537 176.117 -0.622 0.000 1.067 501 I CA 0.902 61.019 61.300 -1.972 0.000 1.354 501 I CB 0.048 36.781 38.000 -2.111 0.000 1.108 501 I HN 0.686 nan 8.210 nan 0.000 0.411 502 L N 0.884 121.903 121.223 -0.340 0.000 3.586 502 L HA 0.382 4.722 4.340 -0.000 0.000 0.267 502 L C -1.423 175.411 176.870 -0.060 0.000 0.980 502 L CA -0.646 54.108 54.840 -0.143 0.000 1.199 502 L CB 0.868 42.831 42.059 -0.160 0.000 1.946 502 L HN 0.223 nan 8.230 nan 0.000 0.595 503 A N 5.588 128.424 122.820 0.026 0.000 2.327 503 A HA 0.805 5.125 4.320 -0.000 0.000 0.283 503 A C -0.347 177.247 177.584 0.018 0.000 1.127 503 A CA -0.511 51.538 52.037 0.021 0.000 0.810 503 A CB 0.714 19.737 19.000 0.039 0.000 1.066 503 A HN 0.753 nan 8.150 nan 0.000 0.492 504 I N -0.834 119.740 120.570 0.007 0.000 2.646 504 I HA 0.914 5.084 4.170 -0.000 0.000 0.299 504 I C 0.389 176.516 176.117 0.017 0.000 1.036 504 I CA -0.472 60.847 61.300 0.033 0.000 1.074 504 I CB 2.380 40.417 38.000 0.062 0.000 1.258 504 I HN 0.672 nan 8.210 nan 0.000 0.430 505 G N 3.142 111.961 108.800 0.031 0.000 3.765 505 G HA2 0.640 4.600 3.960 -0.000 0.000 0.153 505 G HA3 0.640 4.600 3.960 -0.000 0.000 0.153 505 G C -0.033 174.874 174.900 0.012 0.000 1.286 505 G CA 0.541 45.664 45.100 0.037 0.000 0.814 505 G HN 1.465 nan 8.290 nan 0.000 0.772 506 A N -1.377 121.447 122.820 0.007 0.000 2.321 506 A HA 0.741 5.061 4.320 -0.000 0.000 0.293 506 A C -0.583 176.998 177.584 -0.005 0.000 0.978 506 A CA 0.633 52.660 52.037 -0.017 0.000 0.550 506 A CB -0.131 18.828 19.000 -0.068 0.000 1.505 506 A HN 1.773 nan 8.150 nan 0.000 0.588 507 S N -0.590 115.104 115.700 -0.010 0.000 2.925 507 S HA 0.421 4.891 4.470 -0.000 0.000 0.262 507 S C -2.224 172.379 174.600 0.006 0.000 0.725 507 S CA -0.476 57.727 58.200 0.005 0.000 0.871 507 S CB 0.545 63.765 63.200 0.033 0.000 1.096 507 S HN 0.983 nan 8.310 nan 0.000 0.551 508 E N 2.027 122.231 120.200 0.007 0.000 2.241 508 E HA 0.245 4.595 4.350 -0.000 0.000 0.263 508 E C -1.249 175.362 176.600 0.018 0.000 0.882 508 E CA -0.733 55.673 56.400 0.009 0.000 0.769 508 E CB 1.810 31.509 29.700 -0.001 0.000 1.185 508 E HN 0.609 nan 8.360 nan 0.000 0.415 509 D N 2.422 122.837 120.400 0.025 0.000 2.450 509 D HA -0.052 4.588 4.640 -0.000 0.000 0.247 509 D C 1.065 177.381 176.300 0.026 0.000 1.162 509 D CA 0.168 54.187 54.000 0.031 0.000 0.879 509 D CB 0.842 41.664 40.800 0.037 0.000 1.163 509 D HN 0.387 nan 8.370 nan 0.000 0.472 510 K N 3.251 123.665 120.400 0.024 0.000 2.585 510 K HA -0.089 4.231 4.320 -0.000 0.000 0.194 510 K C 1.125 177.733 176.600 0.014 0.000 1.037 510 K CA 0.498 56.795 56.287 0.016 0.000 0.964 510 K CB -0.056 32.454 32.500 0.016 0.000 0.787 510 K HN 0.359 nan 8.250 nan 0.000 0.488 511 L N 1.969 123.208 121.223 0.027 0.000 3.029 511 L HA 0.196 4.536 4.340 -0.000 0.000 0.231 511 L C -0.512 176.398 176.870 0.066 0.000 1.327 511 L CA -0.482 54.382 54.840 0.040 0.000 1.166 511 L CB 0.866 42.954 42.059 0.048 0.000 1.532 511 L HN -0.033 nan 8.230 nan 0.000 0.473 512 V N 2.567 122.507 119.914 0.043 0.000 2.224 512 V HA 0.244 4.364 4.120 -0.000 0.000 0.289 512 V C -1.984 174.076 176.094 -0.057 0.000 1.518 512 V CA -1.306 61.007 62.300 0.022 0.000 1.533 512 V CB 0.189 32.032 31.823 0.033 0.000 1.460 512 V HN 0.421 nan 8.190 nan 0.000 0.515 513 P HA 0.506 nan 4.420 nan 0.000 0.271 513 P C 0.407 177.585 177.300 -0.202 0.000 1.218 513 P CA 0.665 63.709 63.100 -0.093 0.000 0.780 513 P CB 1.620 33.284 31.700 -0.060 0.000 0.901 514 A N 2.204 124.921 122.820 -0.171 0.000 3.562 514 A HA 0.063 4.383 4.320 -0.000 0.000 0.100 514 A C 0.213 177.718 177.584 -0.131 0.000 1.299 514 A CA 0.505 52.414 52.037 -0.214 0.000 1.191 514 A CB -1.608 17.184 19.000 -0.347 0.000 0.843 514 A HN 0.495 nan 8.150 nan 0.000 0.402 515 D N -0.337 119.994 120.400 -0.114 0.000 2.772 515 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 515 D C -0.292 175.968 176.300 -0.066 0.000 1.143 515 D CA 1.349 55.305 54.000 -0.074 0.000 0.700 515 D CB -1.260 39.507 40.800 -0.056 0.000 1.076 515 D HN 0.773 nan 8.370 nan 0.000 0.430 516 N N -0.028 118.624 118.700 -0.081 0.000 2.404 516 N HA 0.235 4.975 4.740 -0.000 0.000 0.297 516 N C 0.617 176.098 175.510 -0.048 0.000 1.163 516 N CA -0.509 52.504 53.050 -0.062 0.000 0.864 516 N CB 1.641 40.084 38.487 -0.072 0.000 1.247 516 N HN 0.046 nan 8.380 nan 0.000 0.510 517 E N 1.427 121.608 120.200 -0.032 0.000 2.118 517 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 517 E C -0.574 176.016 176.600 -0.017 0.000 0.992 517 E CA 1.374 57.761 56.400 -0.021 0.000 0.804 517 E CB 0.045 29.736 29.700 -0.014 0.000 0.741 517 E HN 0.677 nan 8.360 nan 0.000 0.458 518 K N -0.658 119.731 120.400 -0.019 0.000 2.592 518 K HA 0.622 4.942 4.320 -0.000 0.000 0.212 518 K C -0.399 176.192 176.600 -0.015 0.000 1.013 518 K CA -0.444 55.840 56.287 -0.006 0.000 1.034 518 K CB 1.337 33.839 32.500 0.003 0.000 1.292 518 K HN 0.056 nan 8.250 nan 0.000 0.521 519 G N 2.701 111.487 108.800 -0.023 0.000 2.655 519 G HA2 0.352 4.312 3.960 -0.000 0.000 0.296 519 G HA3 0.352 4.312 3.960 -0.000 0.000 0.296 519 G C -0.944 173.924 174.900 -0.053 0.000 1.485 519 G CA -1.171 43.880 45.100 -0.080 0.000 0.869 519 G HN 0.455 nan 8.290 nan 0.000 0.540 520 F N 0.678 120.624 119.950 -0.006 0.000 2.578 520 F HA 0.592 5.119 4.527 -0.000 0.000 0.376 520 F C -0.205 175.590 175.800 -0.008 0.000 1.085 520 F CA -0.758 57.238 58.000 -0.007 0.000 1.260 520 F CB 0.672 39.667 39.000 -0.008 0.000 1.095 520 F HN 0.237 nan 8.300 nan 0.000 0.573 521 D N 4.383 124.867 120.400 0.140 0.000 2.591 521 D HA 0.428 5.068 4.640 -0.000 0.000 0.222 521 D C -0.773 175.564 176.300 0.061 0.000 1.360 521 D CA -0.018 54.019 54.000 0.062 0.000 0.967 521 D CB 1.981 42.774 40.800 -0.012 0.000 1.456 521 D HN 0.961 nan 8.370 nan 0.000 0.588 522 V N -1.581 118.369 119.914 0.061 0.000 3.453 522 V HA 0.123 4.243 4.120 -0.000 0.000 0.495 522 V C -1.552 174.574 176.094 0.053 0.000 0.682 522 V CA -0.701 61.648 62.300 0.081 0.000 2.043 522 V CB -0.805 31.117 31.823 0.166 0.000 2.481 522 V HN 1.013 nan 8.190 nan 0.000 0.506 523 A N 1.502 124.356 122.820 0.056 0.000 2.605 523 A HA 0.878 5.197 4.320 -0.000 0.000 0.293 523 A C 0.326 177.932 177.584 0.038 0.000 1.216 523 A CA 0.277 52.356 52.037 0.069 0.000 0.742 523 A CB 0.752 19.815 19.000 0.104 0.000 1.170 523 A HN 2.371 nan 8.150 nan 0.000 0.443 524 S N 1.374 117.087 115.700 0.021 0.000 3.920 524 S HA 0.124 4.594 4.470 -0.000 0.000 0.293 524 S C 0.225 174.830 174.600 0.008 0.000 1.682 524 S CA 0.597 58.801 58.200 0.007 0.000 1.372 524 S CB -0.156 63.041 63.200 -0.005 0.000 0.556 524 S HN 0.883 nan 8.310 nan 0.000 0.336 525 M N -0.379 119.223 119.600 0.003 0.000 2.813 525 M HA 0.237 4.717 4.480 -0.000 0.000 0.266 525 M C -0.861 175.447 176.300 0.013 0.000 0.943 525 M CA -0.564 54.743 55.300 0.012 0.000 0.821 525 M CB 1.242 33.858 32.600 0.026 0.000 1.732 525 M HN 0.725 nan 8.290 nan 0.000 0.571 526 M N 1.587 121.203 119.600 0.027 0.000 2.369 526 M HA 0.782 5.262 4.480 -0.000 0.000 0.291 526 M C -0.523 175.821 176.300 0.073 0.000 1.178 526 M CA 0.401 55.728 55.300 0.045 0.000 0.996 526 M CB 1.365 34.001 32.600 0.060 0.000 1.472 526 M HN 0.610 nan 8.290 nan 0.000 0.496 527 S N 0.478 116.226 115.700 0.081 0.000 2.566 527 S HA 0.863 5.333 4.470 -0.000 0.000 0.298 527 S C -1.460 173.214 174.600 0.123 0.000 1.083 527 S CA -0.854 57.401 58.200 0.091 0.000 0.978 527 S CB 1.754 64.990 63.200 0.060 0.000 1.073 527 S HN 0.541 nan 8.310 nan 0.000 0.491 528 V N 1.784 121.780 119.914 0.135 0.000 2.509 528 V HA 0.535 4.655 4.120 -0.000 0.000 0.289 528 V C -0.408 175.722 176.094 0.060 0.000 1.026 528 V CA -0.425 61.946 62.300 0.118 0.000 0.872 528 V CB 1.588 33.560 31.823 0.248 0.000 1.017 528 V HN 0.926 nan 8.190 nan 0.000 0.436 529 T N 6.256 120.841 114.554 0.053 0.000 2.812 529 T HA 0.743 5.093 4.350 -0.000 0.000 0.282 529 T C -1.187 173.554 174.700 0.067 0.000 0.990 529 T CA -0.348 61.799 62.100 0.077 0.000 0.960 529 T CB 1.064 69.995 68.868 0.106 0.000 0.948 529 T HN 0.593 nan 8.240 nan 0.000 0.438 530 L N 4.458 125.727 121.223 0.077 0.000 2.404 530 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 530 L C 0.040 176.971 176.870 0.101 0.000 0.980 530 L CA -0.488 54.391 54.840 0.066 0.000 0.836 530 L CB 1.825 43.928 42.059 0.073 0.000 1.238 530 L HN 0.672 nan 8.230 nan 0.000 0.408 531 S N 3.109 118.862 115.700 0.088 0.000 2.600 531 S HA 0.650 5.120 4.470 -0.000 0.000 0.265 531 S C -0.506 174.178 174.600 0.141 0.000 1.325 531 S CA -0.031 58.242 58.200 0.121 0.000 1.002 531 S CB 0.462 63.732 63.200 0.116 0.000 0.921 531 S HN 0.873 nan 8.310 nan 0.000 0.554 532 C N 1.968 121.357 119.300 0.148 0.000 3.218 532 C HA 0.456 4.916 4.460 -0.000 0.000 0.420 532 C C -1.082 173.600 174.990 -0.513 0.000 0.987 532 C CA -1.486 57.513 59.018 -0.032 0.000 1.196 532 C CB -0.028 27.654 27.740 -0.096 0.000 1.576 532 C HN 0.775 nan 8.230 nan 0.000 0.594 533 D N 1.818 122.074 120.400 -0.239 0.000 2.423 533 D HA 0.186 4.826 4.640 -0.000 0.000 0.238 533 D C 0.508 176.573 176.300 -0.391 0.000 1.142 533 D CA 0.666 54.456 54.000 -0.351 0.000 0.884 533 D CB 0.633 41.420 40.800 -0.022 0.000 1.199 533 D HN 0.975 nan 8.370 nan 0.000 0.438 534 H N -0.005 118.930 119.070 -0.225 0.000 3.125 534 H HA 0.161 4.717 4.556 -0.000 0.000 0.310 534 H C -0.156 175.120 175.328 -0.088 0.000 0.980 534 H CA 0.059 56.027 56.048 -0.132 0.000 1.422 534 H CB 0.474 30.196 29.762 -0.067 0.000 1.432 534 H HN 0.040 nan 8.280 nan 0.000 0.577 535 R N 2.988 123.462 120.500 -0.044 0.000 2.873 535 R HA 0.200 4.539 4.340 -0.000 0.000 0.264 535 R C 0.989 177.299 176.300 0.017 0.000 1.026 535 R CA -0.905 55.161 56.100 -0.058 0.000 1.002 535 R CB 1.758 32.000 30.300 -0.096 0.000 1.174 535 R HN 0.613 nan 8.270 nan 0.000 0.488 536 V N 2.088 122.010 119.914 0.013 0.000 2.453 536 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 536 V C 1.978 178.076 176.094 0.007 0.000 1.068 536 V CA 2.513 64.826 62.300 0.020 0.000 1.070 536 V CB -0.214 31.617 31.823 0.014 0.000 0.664 536 V HN 0.600 nan 8.190 nan 0.000 0.461 537 V N -0.096 119.814 119.914 -0.007 0.000 2.239 537 V HA 0.108 4.228 4.120 -0.000 0.000 0.242 537 V C 0.868 176.959 176.094 -0.006 0.000 1.038 537 V CA 1.585 63.881 62.300 -0.007 0.000 1.002 537 V CB -0.786 31.031 31.823 -0.009 0.000 0.641 537 V HN 0.860 nan 8.190 nan 0.000 0.449 538 D N -1.767 118.625 120.400 -0.014 0.000 4.418 538 D HA -0.033 4.607 4.640 -0.000 0.000 0.192 538 D C 0.906 177.193 176.300 -0.021 0.000 1.147 538 D CA 0.348 54.337 54.000 -0.019 0.000 1.024 538 D CB -0.760 40.031 40.800 -0.015 0.000 0.694 538 D HN 0.533 nan 8.370 nan 0.000 0.750 539 G N -0.343 108.440 108.800 -0.028 0.000 2.453 539 G HA2 0.307 4.267 3.960 -0.000 0.000 0.215 539 G HA3 0.307 4.267 3.960 -0.000 0.000 0.215 539 G C 1.513 176.417 174.900 0.006 0.000 1.147 539 G CA 1.963 47.047 45.100 -0.026 0.000 0.802 539 G HN 0.976 nan 8.290 nan 0.000 0.535 540 A N 0.491 123.316 122.820 0.008 0.000 1.877 540 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 540 A C 2.541 180.155 177.584 0.050 0.000 1.186 540 A CA 1.789 53.840 52.037 0.025 0.000 0.620 540 A CB -0.641 18.370 19.000 0.017 0.000 0.822 540 A HN 0.225 nan 8.150 nan 0.000 0.443 541 V N -0.102 119.840 119.914 0.048 0.000 2.427 541 V HA -0.138 3.981 4.120 -0.000 0.000 0.248 541 V C 2.759 178.924 176.094 0.120 0.000 1.051 541 V CA 1.790 64.135 62.300 0.075 0.000 1.048 541 V CB -1.342 30.506 31.823 0.041 0.000 0.666 541 V HN 0.614 nan 8.190 nan 0.000 0.456 542 G N -0.318 108.534 108.800 0.086 0.000 2.402 542 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 542 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 542 G C 1.750 176.760 174.900 0.185 0.000 1.162 542 G CA 0.966 46.138 45.100 0.120 0.000 0.777 542 G HN 0.588 nan 8.290 nan 0.000 0.539 543 A N 0.130 123.028 122.820 0.129 0.000 1.930 543 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 543 A C 2.257 179.915 177.584 0.122 0.000 1.175 543 A CA 1.921 54.029 52.037 0.118 0.000 0.627 543 A CB -0.455 18.590 19.000 0.074 0.000 0.815 543 A HN 0.449 nan 8.150 nan 0.000 0.443 544 Q N -1.352 118.523 119.800 0.126 0.000 2.124 544 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 544 Q C 1.983 178.064 176.000 0.135 0.000 0.977 544 Q CA 1.474 57.342 55.803 0.107 0.000 0.850 544 Q CB -0.258 28.546 28.738 0.110 0.000 0.901 544 Q HN 0.874 nan 8.270 nan 0.000 0.429 545 W N 0.841 122.172 121.300 0.052 0.000 2.355 545 W HA -0.201 4.459 4.660 0.000 0.000 0.309 545 W C 1.402 177.990 176.519 0.115 0.000 1.206 545 W CA 1.067 58.462 57.345 0.083 0.000 1.284 545 W CB -0.208 29.295 29.460 0.072 0.000 1.145 545 W HN 0.206 nan 8.180 nan 0.000 0.502 546 L N 0.806 122.127 121.223 0.162 0.000 2.093 546 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 546 L C 2.840 179.745 176.870 0.058 0.000 1.085 546 L CA 1.197 56.099 54.840 0.102 0.000 0.755 546 L CB -1.261 40.894 42.059 0.160 0.000 0.904 546 L HN -0.076 nan 8.230 nan 0.000 0.435 547 A N 0.176 123.008 122.820 0.021 0.000 1.902 547 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 547 A C 2.156 179.655 177.584 -0.142 0.000 1.181 547 A CA 1.560 53.580 52.037 -0.027 0.000 0.623 547 A CB -0.340 18.651 19.000 -0.015 0.000 0.818 547 A HN 0.449 nan 8.150 nan 0.000 0.443 548 E N -1.580 118.475 120.200 -0.241 0.000 2.107 548 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 548 E C 1.729 177.881 176.600 -0.746 0.000 0.982 548 E CA 0.990 57.048 56.400 -0.570 0.000 0.809 548 E CB -0.235 29.140 29.700 -0.542 0.000 0.756 548 E HN 0.686 nan 8.360 nan 0.000 0.459 549 F N 2.103 121.745 119.950 -0.514 0.000 2.216 549 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 549 F C 2.407 178.131 175.800 -0.126 0.000 1.085 549 F CA 1.335 59.177 58.000 -0.262 0.000 1.326 549 F CB 0.078 38.928 39.000 -0.251 0.000 1.027 549 F HN -0.199 nan 8.300 nan 0.000 0.497 550 R N 0.773 121.266 120.500 -0.011 0.000 2.070 550 R HA -0.223 4.117 4.340 -0.000 0.000 0.232 550 R C 2.478 178.698 176.300 -0.133 0.000 1.138 550 R CA 2.050 58.133 56.100 -0.030 0.000 0.936 550 R CB -0.501 29.804 30.300 0.008 0.000 0.839 550 R HN 0.259 nan 8.270 nan 0.000 0.429 551 K N -0.661 119.614 120.400 -0.208 0.000 2.103 551 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 551 K C 1.879 178.412 176.600 -0.111 0.000 1.048 551 K CA 1.552 57.722 56.287 -0.195 0.000 0.930 551 K CB -0.154 32.177 32.500 -0.281 0.000 0.716 551 K HN 0.225 nan 8.250 nan 0.000 0.444 552 Y N 0.557 120.757 120.300 -0.166 0.000 2.293 552 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 552 Y C 1.995 177.779 175.900 -0.194 0.000 1.137 552 Y CA 0.665 58.652 58.100 -0.189 0.000 1.202 552 Y CB -0.248 38.056 38.460 -0.260 0.000 0.990 552 Y HN 0.114 nan 8.280 nan 0.000 0.537 553 L N -0.745 120.408 121.223 -0.116 0.000 2.513 553 L HA 0.030 4.370 4.340 -0.000 0.000 0.222 553 L C 1.546 178.379 176.870 -0.062 0.000 1.096 553 L CA 0.548 55.319 54.840 -0.115 0.000 0.857 553 L CB 0.087 41.980 42.059 -0.277 0.000 1.026 553 L HN -0.044 nan 8.230 nan 0.000 0.469 554 E N 0.982 121.150 120.200 -0.053 0.000 2.077 554 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 554 E C 0.076 176.661 176.600 -0.025 0.000 0.989 554 E CA 1.177 57.555 56.400 -0.036 0.000 0.800 554 E CB 0.138 29.820 29.700 -0.030 0.000 0.746 554 E HN 0.262 nan 8.360 nan 0.000 0.452 555 K N 0.607 121.006 120.400 -0.002 0.000 2.579 555 K HA 0.163 4.483 4.320 -0.000 0.000 0.225 555 K C -2.228 174.399 176.600 0.046 0.000 0.992 555 K CA -1.372 54.923 56.287 0.014 0.000 1.018 555 K CB 1.936 34.446 32.500 0.016 0.000 1.249 555 K HN -0.064 nan 8.250 nan 0.000 0.489 556 P HA -0.139 nan 4.420 nan 0.000 0.222 556 P C 1.087 178.424 177.300 0.060 0.000 1.147 556 P CA 0.995 64.156 63.100 0.102 0.000 0.790 556 P CB 0.149 31.977 31.700 0.212 0.000 0.780 557 I N 0.742 121.338 120.570 0.042 0.000 2.423 557 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 557 I C 2.421 178.545 176.117 0.011 0.000 1.151 557 I CA 2.019 63.333 61.300 0.023 0.000 1.421 557 I CB -1.273 36.737 38.000 0.017 0.000 1.079 557 I HN 0.114 nan 8.210 nan 0.000 0.431 558 T N -1.301 113.269 114.554 0.026 0.000 2.881 558 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 558 T C 1.808 176.470 174.700 -0.063 0.000 1.068 558 T CA 0.824 62.943 62.100 0.032 0.000 1.131 558 T CB -0.159 68.798 68.868 0.150 0.000 0.871 558 T HN 0.126 nan 8.240 nan 0.000 0.479 559 M N 0.992 120.524 119.600 -0.113 0.000 2.175 559 M HA 0.189 4.669 4.480 -0.000 0.000 0.264 559 M C 2.316 178.555 176.300 -0.102 0.000 1.063 559 M CA 0.956 56.148 55.300 -0.180 0.000 1.119 559 M CB -1.248 31.254 32.600 -0.163 0.000 1.377 559 M HN 0.340 nan 8.290 nan 0.000 0.415 560 L N -0.650 120.541 121.223 -0.054 0.000 2.191 560 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 560 L C 1.580 178.434 176.870 -0.026 0.000 1.103 560 L CA 0.528 55.349 54.840 -0.031 0.000 0.769 560 L CB -0.402 41.650 42.059 -0.012 0.000 0.908 560 L HN 0.243 nan 8.230 nan 0.000 0.438 561 L N 0.000 121.208 121.223 -0.026 0.000 2.949 561 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 561 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 561 L CB 0.000 42.061 42.059 0.003 0.000 0.961 561 L HN 0.000 nan 8.230 nan 0.000 0.502