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 3if8_1_B DATA FIRST_RESID 339 DATA SEQUENCE LFKVRSDLDF AEQLWCKMSS SVISYQDLVK CFTLIIQSLQ RGDIQPWLHS DATA SEQUENCE GSNSLLSKLI HQSYHGTMDT VSLSGTIPVQ MLLEIGLDKL KKDYISFFIG DATA SEQUENCE QELASLNHLE YFIAPSVDIQ EQVYRVQKLH HILEILVSCM PFIKSQHELL DATA SEQUENCE FSLTQICIKY YKQNPLDEQH IFQLPVRPTA VKNLYQSEKP QKWRVEIYSG DATA SEQUENCE QKKIKTVWQL SDSSPIDHLN FHXXXXXXXX XXXXXXXRIF FTNMVTCSQV DATA SEQUENCE HF 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 339 L HA 0.000 nan 4.340 nan 0.000 0.249 339 L C 0.000 176.762 176.870 -0.179 0.000 1.165 339 L CA 0.000 54.752 54.840 -0.147 0.000 0.813 339 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 340 F N 3.216 123.188 119.950 0.036 0.000 2.450 340 F HA 0.271 4.798 4.527 0.000 0.000 0.339 340 F C 1.125 176.949 175.800 0.041 0.000 1.146 340 F CA 0.059 58.094 58.000 0.059 0.000 1.267 340 F CB 0.552 39.623 39.000 0.118 0.000 1.178 340 F HN 0.308 nan 8.300 nan 0.000 0.585 341 K N 2.081 122.610 120.400 0.214 0.000 2.276 341 K HA 0.369 4.690 4.320 0.001 0.000 0.285 341 K C -1.071 175.600 176.600 0.117 0.000 1.062 341 K CA -0.372 55.987 56.287 0.120 0.000 0.918 341 K CB 0.832 33.380 32.500 0.080 0.000 1.055 341 K HN 0.458 nan 8.250 nan 0.000 0.477 342 V N 5.059 125.024 119.914 0.084 0.000 2.614 342 V HA 0.125 4.245 4.120 0.001 0.000 0.291 342 V C 0.747 176.873 176.094 0.054 0.000 1.049 342 V CA -0.357 61.979 62.300 0.059 0.000 1.038 342 V CB 0.986 32.837 31.823 0.045 0.000 0.980 342 V HN 0.742 nan 8.190 nan 0.000 0.481 343 R N 3.120 123.645 120.500 0.042 0.000 2.357 343 R HA 0.080 4.421 4.340 0.001 0.000 0.330 343 R C 1.089 177.429 176.300 0.068 0.000 1.102 343 R CA 0.472 56.602 56.100 0.049 0.000 0.974 343 R CB 0.225 30.542 30.300 0.028 0.000 1.002 343 R HN 0.942 nan 8.270 nan 0.000 0.463 344 S N 1.078 116.829 115.700 0.086 0.000 2.524 344 S HA -0.057 4.413 4.470 0.001 0.000 0.215 344 S C 0.590 175.286 174.600 0.160 0.000 0.986 344 S CA -0.255 58.007 58.200 0.104 0.000 0.911 344 S CB 0.369 63.620 63.200 0.084 0.000 0.805 344 S HN 0.625 nan 8.310 nan 0.000 0.501 345 D N 2.313 122.831 120.400 0.196 0.000 2.885 345 D HA 0.188 4.828 4.640 0.001 0.000 0.234 345 D C -0.341 176.246 176.300 0.479 0.000 1.129 345 D CA -0.092 54.101 54.000 0.323 0.000 0.991 345 D CB -0.723 40.260 40.800 0.305 0.000 1.137 345 D HN 0.408 nan 8.370 nan 0.000 0.459 346 L N 1.823 123.253 121.223 0.345 0.000 2.326 346 L HA 0.279 4.619 4.340 0.001 0.000 0.278 346 L C 0.779 177.631 176.870 -0.030 0.000 1.092 346 L CA -0.982 53.997 54.840 0.232 0.000 0.810 346 L CB 0.910 43.039 42.059 0.117 0.000 1.153 346 L HN 0.247 nan 8.230 nan 0.000 0.439 347 D N 1.350 121.559 120.400 -0.318 0.000 2.432 347 D HA 0.009 4.650 4.640 0.001 0.000 0.258 347 D C 0.951 176.864 176.300 -0.644 0.000 1.146 347 D CA -0.551 52.736 54.000 -1.188 0.000 1.015 347 D CB 0.570 40.549 40.800 -1.369 0.000 1.107 347 D HN 0.434 nan 8.370 nan 0.000 0.529 348 F N 0.763 120.234 119.950 -0.798 0.000 2.085 348 F HA -0.307 4.220 4.527 0.001 0.000 0.299 348 F C 2.203 177.895 175.800 -0.179 0.000 1.096 348 F CA 3.068 60.856 58.000 -0.354 0.000 1.227 348 F CB -0.449 38.392 39.000 -0.264 0.000 0.983 348 F HN 0.408 nan 8.300 nan 0.000 0.482 349 A N -0.256 122.491 122.820 -0.122 0.000 1.930 349 A HA -0.156 4.164 4.320 0.001 0.000 0.217 349 A C 2.067 179.605 177.584 -0.076 0.000 1.175 349 A CA 1.669 53.650 52.037 -0.094 0.000 0.627 349 A CB -0.776 18.252 19.000 0.047 0.000 0.815 349 A HN 0.620 nan 8.150 nan 0.000 0.443 350 E N -0.211 119.949 120.200 -0.067 0.000 2.107 350 E HA -0.190 4.161 4.350 0.001 0.000 0.191 350 E C 2.190 178.816 176.600 0.043 0.000 0.982 350 E CA 1.197 57.614 56.400 0.029 0.000 0.809 350 E CB -0.210 29.511 29.700 0.036 0.000 0.756 350 E HN 0.739 nan 8.360 nan 0.000 0.459 351 Q N 0.557 120.303 119.800 -0.090 0.000 2.172 351 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 351 Q C 2.362 178.272 176.000 -0.149 0.000 0.964 351 Q CA 0.613 56.355 55.803 -0.101 0.000 0.855 351 Q CB 0.007 28.664 28.738 -0.135 0.000 0.918 351 Q HN 0.295 nan 8.270 nan 0.000 0.444 352 L N 0.538 121.610 121.223 -0.252 0.000 2.017 352 L HA -0.180 4.161 4.340 0.001 0.000 0.208 352 L C 2.268 179.079 176.870 -0.097 0.000 1.073 352 L CA 1.518 56.202 54.840 -0.261 0.000 0.745 352 L CB -0.511 41.326 42.059 -0.370 0.000 0.894 352 L HN 0.599 nan 8.230 nan 0.000 0.432 353 W N 0.211 121.421 121.300 -0.149 0.000 2.335 353 W HA -0.273 4.387 4.660 0.000 0.000 0.311 353 W C 2.391 178.861 176.519 -0.082 0.000 1.213 353 W CA 1.677 58.971 57.345 -0.084 0.000 1.274 353 W CB -0.770 28.660 29.460 -0.051 0.000 1.148 353 W HN 0.247 nan 8.180 nan 0.000 0.498 354 C N 1.329 120.526 119.300 -0.173 0.000 2.413 354 C HA -0.179 4.281 4.460 0.001 0.000 0.276 354 C C 2.742 177.557 174.990 -0.293 0.000 1.248 354 C CA 1.651 60.511 59.018 -0.262 0.000 1.742 354 C CB -1.115 26.590 27.740 -0.059 0.000 2.017 354 C HN 0.337 nan 8.230 nan 0.000 0.481 355 K N 0.139 120.405 120.400 -0.222 0.000 2.026 355 K HA -0.082 4.239 4.320 0.001 0.000 0.208 355 K C 2.082 178.532 176.600 -0.249 0.000 1.048 355 K CA 1.371 57.536 56.287 -0.203 0.000 0.929 355 K CB -0.214 32.184 32.500 -0.169 0.000 0.713 355 K HN 0.497 nan 8.250 nan 0.000 0.439 356 M N 0.608 120.029 119.600 -0.298 0.000 2.254 356 M HA -0.092 4.388 4.480 0.001 0.000 0.265 356 M C 2.360 178.431 176.300 -0.381 0.000 1.066 356 M CA 1.295 56.411 55.300 -0.306 0.000 1.123 356 M CB -0.276 32.153 32.600 -0.285 0.000 1.388 356 M HN 0.175 nan 8.290 nan 0.000 0.425 357 S N 0.048 115.392 115.700 -0.594 0.000 2.453 357 S HA -0.054 4.416 4.470 0.001 0.000 0.231 357 S C 1.651 176.014 174.600 -0.394 0.000 1.005 357 S CA 1.200 58.986 58.200 -0.690 0.000 0.949 357 S CB -0.432 62.014 63.200 -1.257 0.000 0.774 357 S HN 0.487 nan 8.310 nan 0.000 0.510 358 S N 0.791 116.306 115.700 -0.309 0.000 2.556 358 S HA 0.249 4.719 4.470 0.001 0.000 0.216 358 S C 1.458 175.963 174.600 -0.158 0.000 0.970 358 S CA 0.223 58.303 58.200 -0.200 0.000 0.912 358 S CB 0.117 63.220 63.200 -0.162 0.000 0.790 358 S HN 0.751 nan 8.310 nan 0.000 0.504 359 S N -0.181 115.416 115.700 -0.171 0.000 2.882 359 S HA 0.257 4.727 4.470 0.001 0.000 0.258 359 S C 0.252 174.778 174.600 -0.124 0.000 1.081 359 S CA -0.141 57.979 58.200 -0.133 0.000 0.886 359 S CB -0.436 62.685 63.200 -0.130 0.000 0.855 359 S HN 0.166 nan 8.310 nan 0.000 0.467 360 V N 4.295 124.121 119.914 -0.148 0.000 2.557 360 V HA 0.168 4.289 4.120 0.001 0.000 0.301 360 V C 0.944 176.988 176.094 -0.084 0.000 1.026 360 V CA 0.798 63.024 62.300 -0.124 0.000 1.137 360 V CB 0.287 32.025 31.823 -0.142 0.000 0.917 360 V HN 0.687 nan 8.190 nan 0.000 0.484 361 I N 2.295 122.830 120.570 -0.059 0.000 4.102 361 I HA 0.512 4.682 4.170 0.001 0.000 0.325 361 I C 0.345 176.458 176.117 -0.007 0.000 1.471 361 I CA -0.036 61.243 61.300 -0.033 0.000 1.133 361 I CB 0.590 38.570 38.000 -0.034 0.000 1.184 361 I HN 0.601 nan 8.210 nan 0.000 0.451 362 S N -1.259 114.442 115.700 0.003 0.000 2.615 362 S HA 0.257 4.727 4.470 0.001 0.000 0.268 362 S C 0.106 174.754 174.600 0.080 0.000 1.146 362 S CA -0.629 57.599 58.200 0.048 0.000 0.818 362 S CB 0.877 64.102 63.200 0.041 0.000 1.111 362 S HN 0.202 nan 8.310 nan 0.000 0.465 363 Y N 1.490 121.794 120.300 0.006 0.000 2.128 363 Y HA -0.091 4.459 4.550 0.000 0.000 0.284 363 Y C 2.493 178.405 175.900 0.020 0.000 1.154 363 Y CA 2.448 60.562 58.100 0.022 0.000 1.149 363 Y CB -0.298 38.178 38.460 0.026 0.000 0.976 363 Y HN 0.693 nan 8.280 nan 0.000 0.505 364 Q N 0.259 120.057 119.800 -0.003 0.000 2.170 364 Q HA -0.186 4.154 4.340 0.001 0.000 0.203 364 Q C 1.838 177.757 176.000 -0.134 0.000 0.976 364 Q CA 1.531 57.276 55.803 -0.096 0.000 0.858 364 Q CB -0.535 28.210 28.738 0.012 0.000 0.907 364 Q HN 0.571 nan 8.270 nan 0.000 0.433 365 D N 0.615 120.955 120.400 -0.101 0.000 2.133 365 D HA -0.158 4.483 4.640 0.001 0.000 0.192 365 D C 2.090 178.271 176.300 -0.199 0.000 1.001 365 D CA 0.981 54.903 54.000 -0.129 0.000 0.844 365 D CB -0.197 40.539 40.800 -0.107 0.000 0.944 365 D HN 0.228 nan 8.370 nan 0.000 0.447 366 L N 0.046 121.139 121.223 -0.217 0.000 2.046 366 L HA -0.140 4.200 4.340 0.001 0.000 0.208 366 L C 2.605 179.366 176.870 -0.181 0.000 1.077 366 L CA 0.523 55.220 54.840 -0.239 0.000 0.747 366 L CB -0.469 41.546 42.059 -0.073 0.000 0.896 366 L HN -0.048 nan 8.230 nan 0.000 0.432 367 V N 0.172 119.932 119.914 -0.258 0.000 2.295 367 V HA -0.294 3.826 4.120 0.001 0.000 0.246 367 V C 2.503 178.554 176.094 -0.072 0.000 1.049 367 V CA 1.858 64.064 62.300 -0.156 0.000 1.024 367 V CB -0.558 31.120 31.823 -0.242 0.000 0.648 367 V HN 0.440 nan 8.190 nan 0.000 0.447 368 K N -0.802 119.531 120.400 -0.112 0.000 2.057 368 K HA -0.144 4.176 4.320 0.001 0.000 0.206 368 K C 2.253 178.793 176.600 -0.100 0.000 1.050 368 K CA 1.676 57.914 56.287 -0.082 0.000 0.935 368 K CB -0.514 31.938 32.500 -0.080 0.000 0.715 368 K HN 0.442 nan 8.250 nan 0.000 0.439 369 C N 0.460 119.642 119.300 -0.196 0.000 2.432 369 C HA -0.086 4.374 4.460 0.001 0.000 0.277 369 C C 2.420 177.278 174.990 -0.221 0.000 1.249 369 C CA 0.513 59.367 59.018 -0.272 0.000 1.725 369 C CB -0.944 26.522 27.740 -0.456 0.000 2.028 369 C HN 0.329 nan 8.230 nan 0.000 0.477 370 F N 1.225 121.155 119.950 -0.035 0.000 2.325 370 F HA -0.081 4.446 4.527 0.001 0.000 0.299 370 F C 2.530 178.329 175.800 -0.003 0.000 1.090 370 F CA 1.400 59.394 58.000 -0.010 0.000 1.392 370 F CB -1.572 37.418 39.000 -0.017 0.000 1.053 370 F HN 0.159 nan 8.300 nan 0.000 0.521 371 T N 0.650 115.282 114.554 0.130 0.000 2.746 371 T HA -0.151 4.199 4.350 0.001 0.000 0.267 371 T C 2.264 177.002 174.700 0.063 0.000 1.039 371 T CA 1.202 63.349 62.100 0.078 0.000 1.142 371 T CB -0.518 68.372 68.868 0.037 0.000 0.866 371 T HN 0.171 nan 8.240 nan 0.000 0.444 372 L N 0.079 121.328 121.223 0.042 0.000 2.046 372 L HA -0.041 4.299 4.340 0.001 0.000 0.208 372 L C 2.394 179.306 176.870 0.070 0.000 1.077 372 L CA 1.175 56.038 54.840 0.037 0.000 0.747 372 L CB -0.558 41.508 42.059 0.011 0.000 0.896 372 L HN 0.254 nan 8.230 nan 0.000 0.432 373 I N -0.375 120.262 120.570 0.112 0.000 2.252 373 I HA -0.283 3.887 4.170 0.001 0.000 0.245 373 I C 2.372 178.566 176.117 0.129 0.000 1.102 373 I CA 1.363 62.764 61.300 0.170 0.000 1.385 373 I CB -0.142 38.025 38.000 0.279 0.000 1.064 373 I HN 0.129 nan 8.210 nan 0.000 0.414 374 I N 0.136 120.779 120.570 0.121 0.000 2.226 374 I HA -0.307 3.864 4.170 0.001 0.000 0.245 374 I C 2.543 178.688 176.117 0.047 0.000 1.100 374 I CA 1.464 62.810 61.300 0.077 0.000 1.374 374 I CB -0.386 37.657 38.000 0.072 0.000 1.057 374 I HN 0.303 nan 8.210 nan 0.000 0.413 375 Q N -0.234 119.593 119.800 0.046 0.000 2.124 375 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 375 Q C 2.402 178.417 176.000 0.025 0.000 0.977 375 Q CA 1.729 57.550 55.803 0.030 0.000 0.850 375 Q CB -0.178 28.577 28.738 0.028 0.000 0.901 375 Q HN 0.350 nan 8.270 nan 0.000 0.429 376 S N 0.263 115.983 115.700 0.034 0.000 2.399 376 S HA -0.076 4.395 4.470 0.001 0.000 0.231 376 S C 1.791 176.394 174.600 0.005 0.000 1.022 376 S CA 0.768 58.983 58.200 0.025 0.000 0.983 376 S CB -0.026 63.200 63.200 0.044 0.000 0.803 376 S HN 0.269 nan 8.310 nan 0.000 0.480 377 L N 0.437 121.662 121.223 0.004 0.000 2.095 377 L HA -0.021 4.320 4.340 0.001 0.000 0.204 377 L C 2.744 179.608 176.870 -0.011 0.000 1.080 377 L CA 1.059 55.887 54.840 -0.019 0.000 0.759 377 L CB -0.452 41.595 42.059 -0.021 0.000 0.914 377 L HN 0.329 nan 8.230 nan 0.000 0.439 378 Q N -0.456 119.345 119.800 0.001 0.000 2.167 378 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 378 Q C 2.195 178.195 176.000 0.000 0.000 0.970 378 Q CA 1.143 56.946 55.803 0.001 0.000 0.855 378 Q CB -0.034 28.709 28.738 0.007 0.000 0.911 378 Q HN 0.297 nan 8.270 nan 0.000 0.438 379 R N -0.418 120.083 120.500 0.002 0.000 2.280 379 R HA -0.056 4.284 4.340 0.001 0.000 0.207 379 R C 0.858 177.157 176.300 -0.003 0.000 1.043 379 R CA 0.727 56.828 56.100 0.002 0.000 1.006 379 R CB -0.042 30.261 30.300 0.005 0.000 0.885 379 R HN 0.414 nan 8.270 nan 0.000 0.467 380 G N 0.842 109.637 108.800 -0.008 0.000 2.166 380 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 380 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 380 G C 0.243 175.135 174.900 -0.015 0.000 0.986 380 G CA 0.646 45.737 45.100 -0.014 0.000 0.683 380 G HN 0.409 nan 8.290 nan 0.000 0.527 381 D N -0.075 120.318 120.400 -0.010 0.000 2.350 381 D HA 0.069 4.709 4.640 0.001 0.000 0.216 381 D C 1.545 177.839 176.300 -0.011 0.000 0.968 381 D CA 1.529 55.526 54.000 -0.005 0.000 0.894 381 D CB 0.074 40.876 40.800 0.004 0.000 0.909 381 D HN 0.881 nan 8.370 nan 0.000 0.520 382 I N -3.068 117.483 120.570 -0.031 0.000 2.769 382 I HA 0.388 4.559 4.170 0.001 0.000 0.298 382 I C -1.056 175.010 176.117 -0.086 0.000 1.128 382 I CA -1.000 60.269 61.300 -0.053 0.000 1.031 382 I CB 2.242 40.198 38.000 -0.074 0.000 1.235 382 I HN -0.437 nan 8.210 nan 0.000 0.423 383 Q N 4.117 123.871 119.800 -0.076 0.000 2.558 383 Q HA 0.461 4.802 4.340 0.001 0.000 0.252 383 Q C -2.522 173.431 176.000 -0.078 0.000 1.015 383 Q CA -1.602 54.157 55.803 -0.074 0.000 0.720 383 Q CB 1.612 30.335 28.738 -0.024 0.000 1.215 383 Q HN 0.537 nan 8.270 nan 0.000 0.500 384 P HA 0.261 nan 4.420 nan 0.000 0.284 384 P C -1.105 176.184 177.300 -0.018 0.000 1.258 384 P CA -0.540 62.426 63.100 -0.224 0.000 0.824 384 P CB 0.595 31.785 31.700 -0.850 0.000 1.038 385 W N 3.457 124.722 121.300 -0.059 0.000 2.449 385 W HA 0.609 5.269 4.660 0.000 0.000 0.331 385 W C -2.147 174.352 176.519 -0.033 0.000 1.119 385 W CA -0.793 56.523 57.345 -0.048 0.000 1.240 385 W CB 0.570 29.998 29.460 -0.053 0.000 1.251 385 W HN 0.065 nan 8.180 nan 0.000 0.576 386 L N 4.650 125.845 121.223 -0.048 0.000 2.381 386 L HA 0.345 4.686 4.340 0.001 0.000 0.268 386 L C -0.191 176.703 176.870 0.041 0.000 0.997 386 L CA -1.640 53.097 54.840 -0.170 0.000 0.818 386 L CB 1.373 43.420 42.059 -0.021 0.000 1.310 386 L HN 0.634 nan 8.230 nan 0.000 0.416 387 H N -0.020 119.111 119.070 0.102 0.000 2.928 387 H HA 0.247 4.803 4.556 0.001 0.000 0.338 387 H C 0.567 175.963 175.328 0.113 0.000 1.047 387 H CA 0.395 56.549 56.048 0.177 0.000 1.435 387 H CB 0.637 30.479 29.762 0.133 0.000 1.428 387 H HN 0.672 nan 8.280 nan 0.000 0.590 388 S N 2.353 118.198 115.700 0.240 0.000 2.576 388 S HA 0.244 4.715 4.470 0.001 0.000 0.272 388 S C 0.991 175.661 174.600 0.115 0.000 1.352 388 S CA -0.344 57.942 58.200 0.145 0.000 1.021 388 S CB 0.664 63.935 63.200 0.117 0.000 0.887 388 S HN 1.211 nan 8.310 nan 0.000 0.542 389 G N 1.107 109.955 108.800 0.079 0.000 2.473 389 G HA2 -0.050 3.910 3.960 0.001 0.000 0.289 389 G HA3 -0.050 3.910 3.960 0.001 0.000 0.289 389 G C -0.212 174.719 174.900 0.051 0.000 1.084 389 G CA -0.086 45.048 45.100 0.058 0.000 1.215 389 G HN 1.093 nan 8.290 nan 0.000 0.527 390 S N -0.676 115.050 115.700 0.044 0.000 2.571 390 S HA 0.707 5.177 4.470 0.001 0.000 0.284 390 S C 0.656 175.267 174.600 0.018 0.000 1.128 390 S CA 0.137 58.355 58.200 0.030 0.000 0.970 390 S CB 1.805 65.027 63.200 0.036 0.000 1.039 390 S HN 1.432 nan 8.310 nan 0.000 0.485 391 N N 0.606 119.311 118.700 0.007 0.000 2.295 391 N HA 0.285 5.026 4.740 0.001 0.000 0.221 391 N C 0.555 176.060 175.510 -0.008 0.000 1.129 391 N CA 0.063 53.113 53.050 0.000 0.000 0.836 391 N CB 0.147 38.633 38.487 -0.003 0.000 1.040 391 N HN 0.679 nan 8.380 nan 0.000 0.494 392 S N -0.735 114.961 115.700 -0.007 0.000 2.576 392 S HA 0.244 4.714 4.470 0.001 0.000 0.276 392 S C 1.211 175.800 174.600 -0.019 0.000 1.339 392 S CA -0.551 57.639 58.200 -0.016 0.000 1.039 392 S CB 0.863 64.057 63.200 -0.010 0.000 0.902 392 S HN 0.399 nan 8.310 nan 0.000 0.516 393 L N 1.893 123.093 121.223 -0.039 0.000 2.043 393 L HA -0.116 4.224 4.340 0.001 0.000 0.212 393 L C 2.310 179.154 176.870 -0.044 0.000 1.075 393 L CA 1.587 56.397 54.840 -0.050 0.000 0.752 393 L CB -0.527 41.482 42.059 -0.083 0.000 0.891 393 L HN 0.859 nan 8.230 nan 0.000 0.432 394 L N -0.212 120.987 121.223 -0.041 0.000 2.017 394 L HA -0.221 4.120 4.340 0.001 0.000 0.208 394 L C 2.859 179.749 176.870 0.033 0.000 1.073 394 L CA 2.298 57.140 54.840 0.004 0.000 0.745 394 L CB -0.657 41.435 42.059 0.054 0.000 0.894 394 L HN 0.455 nan 8.230 nan 0.000 0.432 395 S N -0.778 114.940 115.700 0.031 0.000 2.359 395 S HA -0.320 4.150 4.470 0.001 0.000 0.224 395 S C 2.138 176.745 174.600 0.012 0.000 1.035 395 S CA 1.503 59.720 58.200 0.028 0.000 1.018 395 S CB -0.765 62.451 63.200 0.028 0.000 0.876 395 S HN 0.554 nan 8.310 nan 0.000 0.448 396 K N 1.307 121.710 120.400 0.004 0.000 2.015 396 K HA -0.099 4.222 4.320 0.001 0.000 0.216 396 K C 2.179 178.777 176.600 -0.004 0.000 1.052 396 K CA 1.935 58.221 56.287 -0.001 0.000 0.937 396 K CB -0.569 31.927 32.500 -0.007 0.000 0.719 396 K HN 0.492 nan 8.250 nan 0.000 0.446 397 L N 0.794 122.013 121.223 -0.007 0.000 2.353 397 L HA -0.151 4.190 4.340 0.001 0.000 0.220 397 L C 2.277 179.141 176.870 -0.011 0.000 1.133 397 L CA 0.685 55.521 54.840 -0.008 0.000 0.798 397 L CB -0.284 41.770 42.059 -0.008 0.000 0.922 397 L HN 0.312 nan 8.230 nan 0.000 0.445 398 I N -0.935 119.627 120.570 -0.013 0.000 2.339 398 I HA -0.188 3.983 4.170 0.001 0.000 0.245 398 I C 3.204 179.302 176.117 -0.031 0.000 1.096 398 I CA 1.125 62.401 61.300 -0.039 0.000 1.408 398 I CB -0.776 37.189 38.000 -0.057 0.000 1.092 398 I HN 0.376 nan 8.210 nan 0.000 0.423 399 H N 0.844 119.906 119.070 -0.013 0.000 2.319 399 H HA -0.225 4.332 4.556 0.001 0.000 0.297 399 H C 2.094 177.417 175.328 -0.008 0.000 1.097 399 H CA 2.210 58.255 56.048 -0.005 0.000 1.285 399 H CB -1.097 28.667 29.762 0.004 0.000 1.368 399 H HN 0.449 nan 8.280 nan 0.000 0.495 400 Q N -0.358 119.437 119.800 -0.008 0.000 2.234 400 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 400 Q C 2.666 178.659 176.000 -0.011 0.000 0.980 400 Q CA 1.384 57.183 55.803 -0.008 0.000 0.869 400 Q CB -0.039 28.695 28.738 -0.007 0.000 0.912 400 Q HN 0.668 nan 8.270 nan 0.000 0.436 401 S N -1.116 114.573 115.700 -0.019 0.000 2.395 401 S HA -0.145 4.325 4.470 0.001 0.000 0.225 401 S C 2.074 176.660 174.600 -0.023 0.000 1.027 401 S CA 1.002 59.188 58.200 -0.024 0.000 0.965 401 S CB -0.296 62.881 63.200 -0.038 0.000 0.812 401 S HN 0.618 nan 8.310 nan 0.000 0.482 402 Y N -0.564 119.722 120.300 -0.023 0.000 2.134 402 Y HA 0.121 4.671 4.550 0.001 0.000 0.283 402 Y C 2.109 178.004 175.900 -0.009 0.000 1.108 402 Y CA 1.353 59.443 58.100 -0.018 0.000 1.096 402 Y CB -1.622 36.828 38.460 -0.015 0.000 1.005 402 Y HN 0.735 nan 8.280 nan 0.000 0.487 403 H N 0.363 119.430 119.070 -0.005 0.000 2.745 403 H HA 0.554 5.110 4.556 0.001 0.000 0.235 403 H C 1.142 176.469 175.328 -0.002 0.000 1.815 403 H CA -0.257 55.790 56.048 -0.002 0.000 1.321 403 H CB -0.500 29.264 29.762 0.002 0.000 1.716 403 H HN 1.736 nan 8.280 nan 0.000 0.546 404 G N 0.126 108.923 108.800 -0.004 0.000 2.317 404 G HA2 0.330 4.290 3.960 0.001 0.000 0.196 404 G HA3 0.330 4.290 3.960 0.001 0.000 0.196 404 G C 0.060 174.957 174.900 -0.005 0.000 1.255 404 G CA 0.191 45.289 45.100 -0.003 0.000 1.243 404 G HN 1.632 nan 8.290 nan 0.000 0.535 405 T N -1.863 112.688 114.554 -0.004 0.000 2.883 405 T HA 0.715 5.065 4.350 0.001 0.000 0.301 405 T C 0.002 174.699 174.700 -0.004 0.000 1.158 405 T CA -0.467 61.631 62.100 -0.004 0.000 1.007 405 T CB 1.842 70.708 68.868 -0.003 0.000 1.186 405 T HN 0.826 nan 8.240 nan 0.000 0.499 406 M N 1.352 120.950 119.600 -0.004 0.000 2.368 406 M HA 0.441 4.921 4.480 0.001 0.000 0.311 406 M C -0.157 176.142 176.300 -0.003 0.000 1.168 406 M CA -0.927 54.370 55.300 -0.004 0.000 1.044 406 M CB 0.425 33.022 32.600 -0.004 0.000 1.506 406 M HN 0.543 nan 8.290 nan 0.000 0.475 407 D N 1.379 121.776 120.400 -0.004 0.000 2.382 407 D HA 0.074 4.714 4.640 0.001 0.000 0.240 407 D C -0.234 176.065 176.300 -0.002 0.000 1.146 407 D CA 0.433 54.431 54.000 -0.004 0.000 0.897 407 D CB 0.817 41.613 40.800 -0.007 0.000 1.197 407 D HN 0.533 nan 8.370 nan 0.000 0.432 408 T N 1.556 116.110 114.554 -0.000 0.000 2.987 408 T HA 0.146 4.496 4.350 0.001 0.000 0.288 408 T C 1.817 176.518 174.700 0.001 0.000 0.981 408 T CA -0.607 61.494 62.100 0.003 0.000 1.031 408 T CB 0.350 69.221 68.868 0.004 0.000 0.976 408 T HN 0.102 nan 8.240 nan 0.000 0.612 409 V N 2.188 122.101 119.914 -0.001 0.000 2.237 409 V HA -0.125 3.995 4.120 0.001 0.000 0.245 409 V C 1.407 177.500 176.094 -0.001 0.000 1.046 409 V CA 1.277 63.572 62.300 -0.008 0.000 1.007 409 V CB -0.849 30.964 31.823 -0.017 0.000 0.638 409 V HN 1.126 nan 8.190 nan 0.000 0.445 410 S N -0.481 115.224 115.700 0.008 0.000 3.385 410 S HA -0.174 4.296 4.470 0.001 0.000 0.613 410 S C -0.440 174.173 174.600 0.022 0.000 0.653 410 S CA -0.069 58.142 58.200 0.018 0.000 1.401 410 S CB -1.168 62.043 63.200 0.019 0.000 1.031 410 S HN 0.428 nan 8.310 nan 0.000 0.883 411 L N 5.030 126.273 121.223 0.033 0.000 2.583 411 L HA 0.298 4.638 4.340 0.001 0.000 0.239 411 L C 0.964 177.887 176.870 0.089 0.000 1.347 411 L CA 0.121 54.986 54.840 0.042 0.000 1.246 411 L CB -0.495 41.590 42.059 0.045 0.000 1.496 411 L HN 0.699 nan 8.230 nan 0.000 0.413 412 S N -1.597 114.162 115.700 0.100 0.000 2.739 412 S HA 0.889 5.359 4.470 0.001 0.000 0.306 412 S C 0.764 175.456 174.600 0.153 0.000 1.115 412 S CA -0.175 58.111 58.200 0.142 0.000 0.985 412 S CB 2.003 65.255 63.200 0.086 0.000 1.133 412 S HN 0.511 nan 8.310 nan 0.000 0.541 413 G N 1.291 110.166 108.800 0.126 0.000 2.634 413 G HA2 -0.364 3.596 3.960 0.001 0.000 0.309 413 G HA3 -0.364 3.596 3.960 0.001 0.000 0.309 413 G C 0.804 175.772 174.900 0.113 0.000 1.265 413 G CA 1.441 46.578 45.100 0.060 0.000 0.998 413 G HN 2.010 nan 8.290 nan 0.000 0.551 414 T N -0.928 113.676 114.554 0.083 0.000 3.086 414 T HA 0.485 4.835 4.350 0.001 0.000 0.250 414 T C 2.309 177.084 174.700 0.125 0.000 1.074 414 T CA 0.891 63.059 62.100 0.112 0.000 0.988 414 T CB 0.094 68.992 68.868 0.051 0.000 0.988 414 T HN 0.515 nan 8.240 nan 0.000 0.530 415 I N 2.034 122.663 120.570 0.098 0.000 2.194 415 I HA -0.093 4.077 4.170 0.001 0.000 0.246 415 I C -0.654 175.468 176.117 0.008 0.000 1.093 415 I CA 1.276 62.598 61.300 0.035 0.000 1.355 415 I CB -1.005 37.001 38.000 0.010 0.000 1.046 415 I HN 0.242 nan 8.210 nan 0.000 0.413 416 P HA -0.074 nan 4.420 nan 0.000 0.219 416 P C 1.844 179.281 177.300 0.227 0.000 1.150 416 P CA 0.963 64.130 63.100 0.113 0.000 0.814 416 P CB 0.046 31.819 31.700 0.122 0.000 0.787 417 V N -0.056 119.993 119.914 0.226 0.000 2.229 417 V HA -0.287 3.833 4.120 0.001 0.000 0.243 417 V C 2.659 178.841 176.094 0.145 0.000 1.042 417 V CA 1.951 64.377 62.300 0.210 0.000 1.000 417 V CB -1.545 30.396 31.823 0.197 0.000 0.637 417 V HN 0.067 nan 8.190 nan 0.000 0.446 418 Q N -0.609 119.244 119.800 0.088 0.000 2.084 418 Q HA -0.343 3.998 4.340 0.001 0.000 0.215 418 Q C 2.215 178.221 176.000 0.010 0.000 1.020 418 Q CA 3.059 58.885 55.803 0.038 0.000 0.887 418 Q CB -0.335 28.408 28.738 0.009 0.000 0.975 418 Q HN 0.568 nan 8.270 nan 0.000 0.413 419 M N -0.905 118.655 119.600 -0.068 0.000 2.082 419 M HA -0.216 4.264 4.480 0.001 0.000 0.258 419 M C 2.118 178.433 176.300 0.025 0.000 1.069 419 M CA 1.340 56.524 55.300 -0.193 0.000 1.102 419 M CB -0.305 31.867 32.600 -0.715 0.000 1.336 419 M HN 0.369 nan 8.290 nan 0.000 0.404 420 L N 0.258 121.642 121.223 0.268 0.000 2.093 420 L HA -0.125 4.215 4.340 0.001 0.000 0.208 420 L C 2.052 179.111 176.870 0.315 0.000 1.085 420 L CA 1.521 56.627 54.840 0.443 0.000 0.755 420 L CB -0.615 41.728 42.059 0.474 0.000 0.904 420 L HN 0.275 nan 8.230 nan 0.000 0.435 421 L N -0.873 120.468 121.223 0.197 0.000 2.046 421 L HA -0.254 4.086 4.340 0.001 0.000 0.208 421 L C 2.450 179.307 176.870 -0.020 0.000 1.077 421 L CA 1.615 56.515 54.840 0.100 0.000 0.747 421 L CB -0.172 41.935 42.059 0.080 0.000 0.896 421 L HN 0.412 nan 8.230 nan 0.000 0.432 422 E N -0.218 119.977 120.200 -0.008 0.000 2.017 422 E HA -0.278 4.073 4.350 0.001 0.000 0.193 422 E C 2.075 178.621 176.600 -0.090 0.000 0.997 422 E CA 1.360 57.732 56.400 -0.047 0.000 0.804 422 E CB -0.093 29.589 29.700 -0.031 0.000 0.757 422 E HN 0.300 nan 8.360 nan 0.000 0.448 423 I N 0.990 121.534 120.570 -0.043 0.000 2.194 423 I HA -0.223 3.948 4.170 0.001 0.000 0.246 423 I C 2.327 178.236 176.117 -0.348 0.000 1.093 423 I CA 1.693 62.959 61.300 -0.058 0.000 1.355 423 I CB -1.009 37.071 38.000 0.132 0.000 1.046 423 I HN 0.158 nan 8.210 nan 0.000 0.413 424 G N -0.362 108.040 108.800 -0.663 0.000 2.418 424 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 424 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 424 G C 1.779 176.140 174.900 -0.898 0.000 1.158 424 G CA 0.618 44.661 45.100 -1.762 0.000 0.771 424 G HN 0.360 nan 8.290 nan 0.000 0.545 425 L N 0.327 121.279 121.223 -0.453 0.000 2.017 425 L HA -0.075 4.265 4.340 0.001 0.000 0.208 425 L C 2.646 179.407 176.870 -0.181 0.000 1.073 425 L CA 1.309 56.006 54.840 -0.239 0.000 0.745 425 L CB -0.377 41.602 42.059 -0.132 0.000 0.894 425 L HN 0.093 nan 8.230 nan 0.000 0.432 426 D N 0.137 120.435 120.400 -0.170 0.000 2.092 426 D HA -0.235 4.406 4.640 0.001 0.000 0.193 426 D C 2.074 178.308 176.300 -0.111 0.000 0.994 426 D CA 1.623 55.563 54.000 -0.100 0.000 0.828 426 D CB -0.106 40.652 40.800 -0.070 0.000 0.963 426 D HN 0.209 nan 8.370 nan 0.000 0.450 427 K N 0.791 121.068 120.400 -0.206 0.000 2.057 427 K HA -0.062 4.259 4.320 0.001 0.000 0.207 427 K C 2.124 178.640 176.600 -0.140 0.000 1.049 427 K CA 1.008 57.189 56.287 -0.176 0.000 0.931 427 K CB -0.520 31.826 32.500 -0.256 0.000 0.714 427 K HN 0.142 nan 8.250 nan 0.000 0.440 428 L N 0.501 121.612 121.223 -0.186 0.000 2.109 428 L HA -0.050 4.291 4.340 0.001 0.000 0.207 428 L C 2.441 179.392 176.870 0.135 0.000 1.086 428 L CA 1.232 56.052 54.840 -0.034 0.000 0.760 428 L CB -0.342 41.709 42.059 -0.013 0.000 0.910 428 L HN 0.216 nan 8.230 nan 0.000 0.437 429 K N 0.304 120.759 120.400 0.091 0.000 2.063 429 K HA -0.195 4.126 4.320 0.001 0.000 0.208 429 K C 2.089 178.778 176.600 0.149 0.000 1.048 429 K CA 1.328 57.706 56.287 0.152 0.000 0.928 429 K CB -0.074 32.468 32.500 0.070 0.000 0.713 429 K HN 0.275 nan 8.250 nan 0.000 0.442 430 K N 0.676 121.110 120.400 0.057 0.000 2.148 430 K HA -0.125 4.195 4.320 0.001 0.000 0.204 430 K C 1.586 178.201 176.600 0.026 0.000 1.050 430 K CA 1.212 57.516 56.287 0.029 0.000 0.942 430 K CB -0.037 32.442 32.500 -0.035 0.000 0.724 430 K HN 0.129 nan 8.250 nan 0.000 0.446 431 D N 0.364 120.757 120.400 -0.011 0.000 2.104 431 D HA -0.163 4.478 4.640 0.001 0.000 0.194 431 D C 1.871 178.110 176.300 -0.101 0.000 0.994 431 D CA 1.407 55.347 54.000 -0.100 0.000 0.830 431 D CB -0.343 40.319 40.800 -0.230 0.000 0.959 431 D HN 0.195 nan 8.370 nan 0.000 0.452 432 Y N 0.760 121.097 120.300 0.062 0.000 2.163 432 Y HA -0.056 4.494 4.550 0.000 0.000 0.288 432 Y C 2.467 178.522 175.900 0.259 0.000 1.136 432 Y CA 0.481 58.658 58.100 0.129 0.000 1.147 432 Y CB -0.469 38.112 38.460 0.202 0.000 0.987 432 Y HN -0.060 nan 8.280 nan 0.000 0.509 433 I N -0.364 120.421 120.570 0.359 0.000 2.118 433 I HA -0.410 3.760 4.170 0.001 0.000 0.241 433 I C 2.609 178.850 176.117 0.206 0.000 1.070 433 I CA 2.045 63.514 61.300 0.282 0.000 1.327 433 I CB -0.588 37.515 38.000 0.171 0.000 1.034 433 I HN 0.278 nan 8.210 nan 0.000 0.405 434 S N 0.502 116.278 115.700 0.127 0.000 2.402 434 S HA -0.211 4.259 4.470 0.001 0.000 0.229 434 S C 2.039 176.678 174.600 0.064 0.000 1.021 434 S CA 0.775 59.022 58.200 0.077 0.000 0.974 434 S CB -0.869 62.358 63.200 0.046 0.000 0.800 434 S HN 0.475 nan 8.310 nan 0.000 0.484 435 F N 1.875 121.766 119.950 -0.099 0.000 2.051 435 F HA 0.051 4.578 4.527 0.000 0.000 0.296 435 F C 1.693 177.409 175.800 -0.140 0.000 1.122 435 F CA 1.295 59.163 58.000 -0.220 0.000 1.201 435 F CB -0.623 38.077 39.000 -0.500 0.000 0.978 435 F HN 0.187 nan 8.300 nan 0.000 0.472 436 F N 0.132 120.044 119.950 -0.063 0.000 2.113 436 F HA -0.101 4.426 4.527 0.001 0.000 0.297 436 F C 2.227 177.977 175.800 -0.083 0.000 1.103 436 F CA 1.164 59.081 58.000 -0.138 0.000 1.248 436 F CB -1.107 37.934 39.000 0.069 0.000 0.999 436 F HN -0.048 nan 8.300 nan 0.000 0.475 437 I N 0.344 121.020 120.570 0.178 0.000 2.142 437 I HA -0.207 3.964 4.170 0.001 0.000 0.240 437 I C 2.801 178.950 176.117 0.053 0.000 1.078 437 I CA 1.871 63.242 61.300 0.118 0.000 1.343 437 I CB -1.360 36.702 38.000 0.103 0.000 1.046 437 I HN 0.142 nan 8.210 nan 0.000 0.405 438 G N -0.654 108.148 108.800 0.004 0.000 2.450 438 G HA2 -0.225 3.736 3.960 0.001 0.000 0.220 438 G HA3 -0.225 3.736 3.960 0.001 0.000 0.220 438 G C 1.507 176.388 174.900 -0.032 0.000 1.130 438 G CA 0.510 45.603 45.100 -0.012 0.000 0.760 438 G HN 0.335 nan 8.290 nan 0.000 0.557 439 Q N -0.163 119.567 119.800 -0.118 0.000 2.403 439 Q HA 0.103 4.444 4.340 0.001 0.000 0.203 439 Q C 0.327 176.426 176.000 0.165 0.000 0.932 439 Q CA 0.168 55.939 55.803 -0.054 0.000 0.945 439 Q CB 0.315 28.875 28.738 -0.297 0.000 1.045 439 Q HN 0.691 nan 8.270 nan 0.000 0.511 440 E N -0.134 120.162 120.200 0.160 0.000 2.340 440 E HA -0.208 4.142 4.350 0.001 0.000 0.240 440 E C 0.212 177.078 176.600 0.444 0.000 1.154 440 E CA 0.091 56.663 56.400 0.287 0.000 0.717 440 E CB -1.573 28.265 29.700 0.230 0.000 1.250 440 E HN 0.287 nan 8.360 nan 0.000 0.386 441 L N -1.233 120.177 121.223 0.312 0.000 2.515 441 L HA 0.436 4.776 4.340 0.001 0.000 0.223 441 L C 0.873 177.863 176.870 0.201 0.000 1.079 441 L CA 0.767 55.771 54.840 0.273 0.000 0.857 441 L CB 0.458 42.636 42.059 0.199 0.000 1.050 441 L HN 0.280 nan 8.230 nan 0.000 0.476 442 A N -0.702 122.284 122.820 0.276 0.000 2.601 442 A HA 0.596 4.917 4.320 0.001 0.000 0.291 442 A C -0.720 177.038 177.584 0.290 0.000 1.075 442 A CA -0.296 51.932 52.037 0.319 0.000 0.671 442 A CB 1.232 20.290 19.000 0.096 0.000 1.277 442 A HN -0.015 nan 8.150 nan 0.000 0.417 443 S N 0.355 116.186 115.700 0.218 0.000 2.654 443 S HA 0.543 5.013 4.470 0.001 0.000 0.283 443 S C 1.092 175.699 174.600 0.012 0.000 1.180 443 S CA -0.489 57.694 58.200 -0.027 0.000 1.021 443 S CB 0.907 63.915 63.200 -0.319 0.000 1.018 443 S HN 0.955 nan 8.310 nan 0.000 0.532 444 L N 1.335 122.573 121.223 0.026 0.000 2.051 444 L HA -0.226 4.114 4.340 0.001 0.000 0.214 444 L C 2.571 179.467 176.870 0.043 0.000 1.076 444 L CA 2.403 57.275 54.840 0.053 0.000 0.758 444 L CB -0.906 41.178 42.059 0.041 0.000 0.890 444 L HN 0.934 nan 8.230 nan 0.000 0.433 445 N N -0.782 117.899 118.700 -0.033 0.000 2.043 445 N HA -0.252 4.488 4.740 0.001 0.000 0.193 445 N C 1.869 177.420 175.510 0.067 0.000 1.037 445 N CA 1.673 54.710 53.050 -0.021 0.000 0.851 445 N CB -0.135 38.301 38.487 -0.085 0.000 1.027 445 N HN 0.308 nan 8.380 nan 0.000 0.422 446 H N 0.142 119.256 119.070 0.074 0.000 2.362 446 H HA -0.131 4.425 4.556 0.001 0.000 0.294 446 H C 1.799 177.213 175.328 0.144 0.000 1.113 446 H CA 1.424 57.517 56.048 0.076 0.000 1.253 446 H CB -0.646 29.138 29.762 0.036 0.000 1.363 446 H HN 0.321 nan 8.280 nan 0.000 0.494 447 L N 0.653 122.045 121.223 0.282 0.000 2.554 447 L HA -0.036 4.305 4.340 0.001 0.000 0.226 447 L C 2.147 179.229 176.870 0.353 0.000 1.137 447 L CA 0.099 55.157 54.840 0.363 0.000 0.863 447 L CB -0.083 42.108 42.059 0.222 0.000 0.985 447 L HN 0.090 nan 8.230 nan 0.000 0.451 448 E N 0.346 120.668 120.200 0.203 0.000 2.136 448 E HA -0.320 4.030 4.350 0.001 0.000 0.202 448 E C 1.914 178.558 176.600 0.073 0.000 1.019 448 E CA 1.882 58.354 56.400 0.119 0.000 0.819 448 E CB -0.480 29.269 29.700 0.082 0.000 0.739 448 E HN 0.581 nan 8.360 nan 0.000 0.458 449 Y N 0.611 120.836 120.300 -0.126 0.000 2.165 449 Y HA -0.259 4.292 4.550 0.000 0.000 0.286 449 Y C 2.035 177.732 175.900 -0.340 0.000 1.155 449 Y CA 1.752 59.662 58.100 -0.317 0.000 1.164 449 Y CB -0.545 37.579 38.460 -0.560 0.000 0.978 449 Y HN -0.064 nan 8.280 nan 0.000 0.513 450 F N -1.009 118.911 119.950 -0.051 0.000 2.456 450 F HA -0.082 4.446 4.527 0.001 0.000 0.298 450 F C 1.829 177.547 175.800 -0.138 0.000 1.104 450 F CA 0.284 58.191 58.000 -0.157 0.000 1.435 450 F CB -0.227 38.751 39.000 -0.037 0.000 1.078 450 F HN 0.081 nan 8.300 nan 0.000 0.546 451 I N 0.211 120.829 120.570 0.079 0.000 3.228 451 I HA 0.146 4.316 4.170 0.001 0.000 0.279 451 I C 1.418 177.528 176.117 -0.013 0.000 1.221 451 I CA -0.428 60.904 61.300 0.053 0.000 1.458 451 I CB -1.568 36.486 38.000 0.090 0.000 1.105 451 I HN -0.108 nan 8.210 nan 0.000 0.445 452 A N 2.878 125.658 122.820 -0.068 0.000 2.600 452 A HA 0.013 4.333 4.320 0.001 0.000 0.244 452 A C -1.170 176.380 177.584 -0.056 0.000 1.016 452 A CA -0.202 51.792 52.037 -0.073 0.000 0.778 452 A CB -0.516 18.406 19.000 -0.131 0.000 0.920 452 A HN 0.169 nan 8.150 nan 0.000 0.513 453 P HA -0.066 nan 4.420 nan 0.000 0.221 453 P C 1.569 178.852 177.300 -0.028 0.000 1.155 453 P CA 1.329 64.414 63.100 -0.025 0.000 0.812 453 P CB 0.013 31.706 31.700 -0.012 0.000 0.801 454 S N 0.009 115.692 115.700 -0.029 0.000 2.368 454 S HA -0.064 4.406 4.470 0.001 0.000 0.224 454 S C 1.269 175.851 174.600 -0.030 0.000 1.029 454 S CA 0.737 58.922 58.200 -0.025 0.000 0.988 454 S CB -2.003 61.184 63.200 -0.020 0.000 0.838 454 S HN 0.125 nan 8.310 nan 0.000 0.462 455 V N 2.632 122.520 119.914 -0.044 0.000 3.139 455 V HA 0.271 4.391 4.120 0.001 0.000 0.307 455 V C 0.217 176.290 176.094 -0.036 0.000 1.095 455 V CA -0.865 61.407 62.300 -0.045 0.000 1.160 455 V CB -0.391 31.389 31.823 -0.072 0.000 1.003 455 V HN 0.532 nan 8.190 nan 0.000 0.489 456 D N 1.675 122.058 120.400 -0.029 0.000 2.368 456 D HA 0.066 4.706 4.640 0.001 0.000 0.240 456 D C 0.924 177.213 176.300 -0.018 0.000 1.169 456 D CA 0.140 54.127 54.000 -0.022 0.000 0.906 456 D CB 0.755 41.543 40.800 -0.020 0.000 1.187 456 D HN 0.556 nan 8.370 nan 0.000 0.435 457 I N -0.014 120.548 120.570 -0.013 0.000 2.264 457 I HA -0.302 3.868 4.170 0.001 0.000 0.248 457 I C 1.931 178.050 176.117 0.003 0.000 1.111 457 I CA 1.338 62.634 61.300 -0.007 0.000 1.382 457 I CB -0.039 37.960 38.000 -0.003 0.000 1.060 457 I HN 0.401 nan 8.210 nan 0.000 0.418 458 Q N -0.116 119.686 119.800 0.004 0.000 2.172 458 Q HA -0.237 4.103 4.340 0.001 0.000 0.200 458 Q C 1.993 178.015 176.000 0.037 0.000 0.964 458 Q CA 1.310 57.122 55.803 0.014 0.000 0.855 458 Q CB -0.196 28.538 28.738 -0.007 0.000 0.918 458 Q HN 0.523 nan 8.270 nan 0.000 0.444 459 E N 1.388 121.599 120.200 0.018 0.000 2.072 459 E HA -0.149 4.201 4.350 0.001 0.000 0.190 459 E C 1.913 178.537 176.600 0.038 0.000 0.982 459 E CA 1.250 57.676 56.400 0.043 0.000 0.803 459 E CB 0.049 29.746 29.700 -0.004 0.000 0.755 459 E HN 0.325 nan 8.360 nan 0.000 0.453 460 Q N -0.107 119.689 119.800 -0.006 0.000 2.061 460 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 460 Q C 2.339 178.339 176.000 0.001 0.000 0.984 460 Q CA 1.805 57.593 55.803 -0.026 0.000 0.846 460 Q CB -0.289 28.429 28.738 -0.032 0.000 0.902 460 Q HN 0.227 nan 8.270 nan 0.000 0.421 461 V N 0.489 120.421 119.914 0.030 0.000 2.255 461 V HA -0.290 3.830 4.120 0.001 0.000 0.247 461 V C 2.066 178.206 176.094 0.076 0.000 1.051 461 V CA 2.036 64.361 62.300 0.043 0.000 1.018 461 V CB -0.779 31.076 31.823 0.055 0.000 0.641 461 V HN 0.345 nan 8.190 nan 0.000 0.445 462 Y N 1.327 121.614 120.300 -0.022 0.000 2.193 462 Y HA -0.266 4.284 4.550 0.001 0.000 0.285 462 Y C 2.632 178.531 175.900 -0.001 0.000 1.166 462 Y CA 1.829 59.923 58.100 -0.010 0.000 1.181 462 Y CB -0.257 38.199 38.460 -0.008 0.000 0.976 462 Y HN 0.166 nan 8.280 nan 0.000 0.520 463 R N -1.221 119.252 120.500 -0.045 0.000 2.119 463 R HA -0.068 4.272 4.340 0.001 0.000 0.222 463 R C 2.201 178.469 176.300 -0.052 0.000 1.088 463 R CA 1.192 57.247 56.100 -0.076 0.000 0.984 463 R CB -0.493 29.728 30.300 -0.132 0.000 0.884 463 R HN 0.228 nan 8.270 nan 0.000 0.447 464 V N 1.841 121.709 119.914 -0.076 0.000 2.332 464 V HA -0.294 3.827 4.120 0.001 0.000 0.248 464 V C 2.201 178.178 176.094 -0.196 0.000 1.055 464 V CA 1.846 64.062 62.300 -0.141 0.000 1.038 464 V CB -0.518 31.266 31.823 -0.065 0.000 0.651 464 V HN 0.395 nan 8.190 nan 0.000 0.450 465 Q N -0.369 119.349 119.800 -0.137 0.000 2.170 465 Q HA -0.232 4.108 4.340 0.001 0.000 0.203 465 Q C 2.279 178.165 176.000 -0.189 0.000 0.976 465 Q CA 1.379 57.110 55.803 -0.119 0.000 0.858 465 Q CB -0.244 28.434 28.738 -0.100 0.000 0.907 465 Q HN 0.603 nan 8.270 nan 0.000 0.433 466 K N 0.659 120.890 120.400 -0.282 0.000 2.025 466 K HA -0.080 4.240 4.320 0.001 0.000 0.207 466 K C 2.076 178.457 176.600 -0.365 0.000 1.049 466 K CA 0.871 56.965 56.287 -0.321 0.000 0.933 466 K CB -0.074 32.357 32.500 -0.114 0.000 0.714 466 K HN 0.127 nan 8.250 nan 0.000 0.438 467 L N 0.049 121.021 121.223 -0.419 0.000 2.012 467 L HA -0.271 4.069 4.340 0.001 0.000 0.210 467 L C 2.588 179.179 176.870 -0.466 0.000 1.073 467 L CA 1.607 56.096 54.840 -0.586 0.000 0.748 467 L CB -0.525 41.067 42.059 -0.778 0.000 0.891 467 L HN 0.323 nan 8.230 nan 0.000 0.431 468 H N -1.119 117.633 119.070 -0.530 0.000 2.352 468 H HA -0.252 4.304 4.556 0.001 0.000 0.299 468 H C 2.354 177.640 175.328 -0.069 0.000 1.097 468 H CA 2.129 58.071 56.048 -0.176 0.000 1.311 468 H CB -0.136 29.609 29.762 -0.029 0.000 1.377 468 H HN 0.323 nan 8.280 nan 0.000 0.504 469 H N -0.122 118.781 119.070 -0.279 0.000 2.421 469 H HA -0.096 4.460 4.556 0.001 0.000 0.298 469 H C 2.203 177.365 175.328 -0.276 0.000 1.087 469 H CA 1.438 57.312 56.048 -0.290 0.000 1.330 469 H CB 0.044 29.628 29.762 -0.297 0.000 1.388 469 H HN 0.415 nan 8.280 nan 0.000 0.526 470 I N 0.465 120.819 120.570 -0.360 0.000 2.226 470 I HA -0.289 3.882 4.170 0.001 0.000 0.245 470 I C 2.664 178.685 176.117 -0.160 0.000 1.100 470 I CA 0.727 61.867 61.300 -0.267 0.000 1.374 470 I CB -0.216 37.648 38.000 -0.227 0.000 1.057 470 I HN 0.235 nan 8.210 nan 0.000 0.413 471 L N 0.926 122.069 121.223 -0.134 0.000 2.083 471 L HA -0.196 4.144 4.340 0.001 0.000 0.209 471 L C 2.333 179.013 176.870 -0.315 0.000 1.083 471 L CA 1.856 56.559 54.840 -0.228 0.000 0.752 471 L CB -0.535 41.334 42.059 -0.317 0.000 0.899 471 L HN 0.172 nan 8.230 nan 0.000 0.433 472 E N -0.431 119.532 120.200 -0.395 0.000 2.110 472 E HA -0.231 4.120 4.350 0.001 0.000 0.193 472 E C 2.227 178.701 176.600 -0.210 0.000 0.988 472 E CA 1.621 57.845 56.400 -0.293 0.000 0.804 472 E CB -0.197 29.362 29.700 -0.235 0.000 0.745 472 E HN 0.571 nan 8.360 nan 0.000 0.458 473 I N 0.881 121.290 120.570 -0.269 0.000 2.163 473 I HA -0.288 3.882 4.170 0.001 0.000 0.240 473 I C 2.323 178.364 176.117 -0.126 0.000 1.081 473 I CA 0.935 62.108 61.300 -0.211 0.000 1.353 473 I CB -0.162 37.644 38.000 -0.323 0.000 1.054 473 I HN 0.103 nan 8.210 nan 0.000 0.407 474 L N -0.139 121.012 121.223 -0.119 0.000 1.990 474 L HA -0.279 4.061 4.340 0.001 0.000 0.213 474 L C 2.630 179.473 176.870 -0.045 0.000 1.072 474 L CA 1.406 56.218 54.840 -0.047 0.000 0.755 474 L CB -0.760 41.308 42.059 0.014 0.000 0.889 474 L HN 0.116 nan 8.230 nan 0.000 0.432 475 V N -0.654 119.197 119.914 -0.106 0.000 2.332 475 V HA -0.310 3.810 4.120 0.001 0.000 0.248 475 V C 2.578 178.643 176.094 -0.048 0.000 1.055 475 V CA 2.106 64.347 62.300 -0.099 0.000 1.038 475 V CB -0.454 31.278 31.823 -0.152 0.000 0.651 475 V HN 0.423 nan 8.190 nan 0.000 0.450 476 S N -1.142 114.541 115.700 -0.028 0.000 2.387 476 S HA -0.247 4.223 4.470 0.001 0.000 0.230 476 S C 1.871 176.536 174.600 0.109 0.000 1.035 476 S CA 1.909 60.132 58.200 0.038 0.000 1.014 476 S CB -0.482 62.748 63.200 0.051 0.000 0.836 476 S HN 0.689 nan 8.310 nan 0.000 0.466 477 C N 0.796 120.158 119.300 0.103 0.000 2.533 477 C HA 0.281 4.741 4.460 0.001 0.000 0.272 477 C C 2.478 177.531 174.990 0.106 0.000 1.371 477 C CA -0.299 58.844 59.018 0.208 0.000 1.758 477 C CB -1.166 26.661 27.740 0.145 0.000 1.972 477 C HN 0.557 nan 8.230 nan 0.000 0.522 478 M N 1.516 121.128 119.600 0.020 0.000 2.116 478 M HA -0.177 4.304 4.480 0.001 0.000 0.255 478 M C -0.708 175.541 176.300 -0.086 0.000 1.075 478 M CA 2.362 57.667 55.300 0.009 0.000 1.087 478 M CB -1.411 31.214 32.600 0.042 0.000 1.340 478 M HN 0.188 nan 8.290 nan 0.000 0.402 479 P HA -0.119 nan 4.420 nan 0.000 0.223 479 P C 0.658 177.682 177.300 -0.460 0.000 1.144 479 P CA 1.329 64.139 63.100 -0.484 0.000 0.783 479 P CB -0.087 31.088 31.700 -0.874 0.000 0.771 480 F N -1.303 118.675 119.950 0.047 0.000 2.602 480 F HA 0.257 4.784 4.527 0.000 0.000 0.284 480 F C 1.583 177.414 175.800 0.052 0.000 1.111 480 F CA -0.070 57.959 58.000 0.048 0.000 1.405 480 F CB -0.497 38.530 39.000 0.044 0.000 1.121 480 F HN -0.221 nan 8.300 nan 0.000 0.603 481 I N -1.190 119.499 120.570 0.198 0.000 3.207 481 I HA 0.376 4.546 4.170 0.001 0.000 0.343 481 I C -0.195 175.985 176.117 0.104 0.000 1.378 481 I CA -0.634 60.752 61.300 0.143 0.000 1.004 481 I CB 0.044 38.122 38.000 0.130 0.000 1.836 481 I HN -0.166 nan 8.210 nan 0.000 0.513 482 K N 1.965 122.415 120.400 0.084 0.000 2.402 482 K HA 0.219 4.540 4.320 0.001 0.000 0.285 482 K C 0.734 177.376 176.600 0.069 0.000 1.054 482 K CA 0.473 56.797 56.287 0.061 0.000 1.001 482 K CB 0.367 32.886 32.500 0.033 0.000 0.946 482 K HN 0.618 nan 8.250 nan 0.000 0.473 483 S N 2.680 118.427 115.700 0.078 0.000 3.586 483 S HA -0.123 4.347 4.470 0.001 0.000 0.309 483 S C -0.652 174.005 174.600 0.096 0.000 1.195 483 S CA 0.574 58.821 58.200 0.078 0.000 0.895 483 S CB -1.104 62.125 63.200 0.048 0.000 0.983 483 S HN 0.716 nan 8.310 nan 0.000 0.563 484 Q N 0.629 120.495 119.800 0.110 0.000 2.626 484 Q HA 0.265 4.605 4.340 0.001 0.000 0.239 484 Q C 0.969 177.050 176.000 0.134 0.000 1.101 484 Q CA -0.455 55.415 55.803 0.113 0.000 0.918 484 Q CB 0.404 29.200 28.738 0.096 0.000 1.151 484 Q HN 0.644 nan 8.270 nan 0.000 0.531 485 H N 2.210 121.324 119.070 0.074 0.000 2.421 485 H HA -0.139 4.417 4.556 0.000 0.000 0.298 485 H C 0.212 175.619 175.328 0.132 0.000 1.087 485 H CA 2.028 58.131 56.048 0.092 0.000 1.330 485 H CB 0.847 30.642 29.762 0.055 0.000 1.388 485 H HN 0.412 nan 8.280 nan 0.000 0.526 486 E N 0.717 120.984 120.200 0.111 0.000 2.107 486 E HA -0.062 4.288 4.350 0.001 0.000 0.191 486 E C 2.673 179.344 176.600 0.119 0.000 0.982 486 E CA 0.620 57.085 56.400 0.108 0.000 0.809 486 E CB -0.340 29.419 29.700 0.098 0.000 0.756 486 E HN 0.418 nan 8.360 nan 0.000 0.459 487 L N 0.348 121.620 121.223 0.083 0.000 2.017 487 L HA -0.137 4.203 4.340 0.001 0.000 0.208 487 L C 2.421 179.315 176.870 0.040 0.000 1.073 487 L CA 1.002 55.882 54.840 0.068 0.000 0.745 487 L CB -0.512 41.590 42.059 0.071 0.000 0.894 487 L HN 0.161 nan 8.230 nan 0.000 0.432 488 L N -1.012 120.225 121.223 0.023 0.000 2.042 488 L HA -0.279 4.061 4.340 0.001 0.000 0.210 488 L C 2.631 179.477 176.870 -0.041 0.000 1.076 488 L CA 1.556 56.394 54.840 -0.004 0.000 0.749 488 L CB -0.522 41.536 42.059 -0.002 0.000 0.893 488 L HN 0.217 nan 8.230 nan 0.000 0.432 489 F N 0.732 120.540 119.950 -0.236 0.000 2.075 489 F HA -0.248 4.279 4.527 0.000 0.000 0.297 489 F C 2.662 178.402 175.800 -0.100 0.000 1.113 489 F CA 1.978 59.859 58.000 -0.199 0.000 1.218 489 F CB -0.230 38.629 39.000 -0.235 0.000 0.984 489 F HN -0.007 nan 8.300 nan 0.000 0.472 490 S N 1.153 116.842 115.700 -0.019 0.000 2.356 490 S HA -0.202 4.268 4.470 0.001 0.000 0.223 490 S C 1.857 176.351 174.600 -0.177 0.000 1.032 490 S CA 1.260 59.399 58.200 -0.102 0.000 1.005 490 S CB -0.997 62.230 63.200 0.044 0.000 0.867 490 S HN 0.407 nan 8.310 nan 0.000 0.449 491 L N 2.415 123.565 121.223 -0.121 0.000 1.990 491 L HA -0.159 4.181 4.340 0.001 0.000 0.213 491 L C 2.296 179.033 176.870 -0.222 0.000 1.072 491 L CA 2.128 56.881 54.840 -0.146 0.000 0.755 491 L CB -1.739 40.259 42.059 -0.101 0.000 0.889 491 L HN 0.289 nan 8.230 nan 0.000 0.432 492 T N -0.624 113.796 114.554 -0.223 0.000 2.684 492 T HA -0.218 4.132 4.350 0.001 0.000 0.267 492 T C 1.824 176.316 174.700 -0.348 0.000 1.036 492 T CA 1.561 63.507 62.100 -0.256 0.000 1.148 492 T CB -0.265 68.478 68.868 -0.207 0.000 0.863 492 T HN 0.405 nan 8.240 nan 0.000 0.436 493 Q N 0.901 120.425 119.800 -0.461 0.000 2.020 493 Q HA -0.051 4.289 4.340 0.001 0.000 0.202 493 Q C 2.607 178.468 176.000 -0.232 0.000 0.982 493 Q CA 1.337 56.877 55.803 -0.438 0.000 0.838 493 Q CB -0.756 27.646 28.738 -0.559 0.000 0.899 493 Q HN 0.747 nan 8.270 nan 0.000 0.423 494 I N -1.846 118.628 120.570 -0.160 0.000 2.394 494 I HA -0.220 3.951 4.170 0.001 0.000 0.251 494 I C 2.015 178.148 176.117 0.026 0.000 1.136 494 I CA 1.181 62.465 61.300 -0.028 0.000 1.425 494 I CB -0.434 37.599 38.000 0.055 0.000 1.079 494 I HN 0.012 nan 8.210 nan 0.000 0.425 495 C N 1.493 120.711 119.300 -0.138 0.000 2.432 495 C HA -0.069 4.391 4.460 0.001 0.000 0.277 495 C C 2.765 177.831 174.990 0.126 0.000 1.249 495 C CA 0.872 59.825 59.018 -0.108 0.000 1.725 495 C CB -0.964 26.606 27.740 -0.283 0.000 2.028 495 C HN 0.582 nan 8.230 nan 0.000 0.477 496 I N 0.923 121.494 120.570 0.002 0.000 2.163 496 I HA -0.255 3.915 4.170 0.001 0.000 0.243 496 I C 2.656 178.859 176.117 0.143 0.000 1.085 496 I CA 1.726 63.098 61.300 0.121 0.000 1.347 496 I CB -0.473 37.513 38.000 -0.023 0.000 1.044 496 I HN 0.387 nan 8.210 nan 0.000 0.408 497 K N 0.338 120.753 120.400 0.025 0.000 2.032 497 K HA -0.283 4.038 4.320 0.001 0.000 0.209 497 K C 2.410 178.997 176.600 -0.023 0.000 1.048 497 K CA 1.845 58.122 56.287 -0.017 0.000 0.927 497 K CB -0.373 32.118 32.500 -0.016 0.000 0.712 497 K HN 0.216 nan 8.250 nan 0.000 0.441 498 Y N 0.161 120.401 120.300 -0.100 0.000 2.128 498 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 498 Y C 1.524 177.243 175.900 -0.302 0.000 1.154 498 Y CA 1.810 59.753 58.100 -0.262 0.000 1.149 498 Y CB -0.248 38.011 38.460 -0.335 0.000 0.976 498 Y HN 0.126 nan 8.280 nan 0.000 0.505 499 Y N 0.228 120.555 120.300 0.045 0.000 2.546 499 Y HA 0.029 4.579 4.550 0.000 0.000 0.287 499 Y C 2.034 177.839 175.900 -0.159 0.000 1.158 499 Y CA 0.549 58.659 58.100 0.018 0.000 1.307 499 Y CB -0.221 38.416 38.460 0.296 0.000 1.036 499 Y HN 0.086 nan 8.280 nan 0.000 0.532 500 K N -0.412 119.800 120.400 -0.314 0.000 2.155 500 K HA -0.145 4.176 4.320 0.001 0.000 0.203 500 K C 1.490 177.686 176.600 -0.673 0.000 1.052 500 K CA 1.199 56.873 56.287 -1.020 0.000 0.948 500 K CB 0.038 31.992 32.500 -0.909 0.000 0.728 500 K HN 0.256 nan 8.250 nan 0.000 0.448 501 Q N -0.062 119.479 119.800 -0.433 0.000 2.378 501 Q HA 0.105 4.445 4.340 0.001 0.000 0.216 501 Q C -0.560 175.253 176.000 -0.313 0.000 0.892 501 Q CA 0.367 55.970 55.803 -0.332 0.000 0.931 501 Q CB 0.701 29.261 28.738 -0.297 0.000 1.086 501 Q HN 0.179 nan 8.270 nan 0.000 0.528 502 N N 0.144 118.597 118.700 -0.411 0.000 2.265 502 N HA 0.375 5.115 4.740 0.001 0.000 0.300 502 N C -2.815 172.649 175.510 -0.078 0.000 1.148 502 N CA -1.770 51.039 53.050 -0.403 0.000 0.772 502 N CB 1.834 39.697 38.487 -1.041 0.000 1.434 502 N HN -0.170 nan 8.380 nan 0.000 0.481 503 P HA 0.053 nan 4.420 nan 0.000 0.274 503 P C 0.433 177.926 177.300 0.321 0.000 1.246 503 P CA -0.499 62.750 63.100 0.249 0.000 0.795 503 P CB 0.947 32.761 31.700 0.189 0.000 1.006 504 L N 1.722 123.148 121.223 0.340 0.000 2.201 504 L HA -0.118 4.222 4.340 0.001 0.000 0.212 504 L C 1.521 178.501 176.870 0.184 0.000 1.105 504 L CA 2.048 57.016 54.840 0.212 0.000 0.775 504 L CB -1.499 40.563 42.059 0.006 0.000 0.913 504 L HN 0.375 nan 8.230 nan 0.000 0.440 505 D N -1.534 118.976 120.400 0.184 0.000 2.355 505 D HA -0.082 4.558 4.640 0.001 0.000 0.218 505 D C 0.531 176.912 176.300 0.136 0.000 1.004 505 D CA -0.013 54.062 54.000 0.125 0.000 0.880 505 D CB -0.419 40.441 40.800 0.100 0.000 0.911 505 D HN 0.359 nan 8.370 nan 0.000 0.528 506 E N 0.356 120.667 120.200 0.186 0.000 2.360 506 E HA 0.319 4.669 4.350 0.001 0.000 0.269 506 E C 0.308 177.012 176.600 0.173 0.000 1.022 506 E CA -0.123 56.381 56.400 0.172 0.000 0.887 506 E CB 0.486 30.307 29.700 0.202 0.000 0.990 506 E HN 0.367 nan 8.360 nan 0.000 0.426 507 Q N 3.820 123.689 119.800 0.115 0.000 2.289 507 Q HA 0.039 4.379 4.340 0.001 0.000 0.273 507 Q C -0.752 175.291 176.000 0.071 0.000 1.029 507 Q CA 0.540 56.392 55.803 0.081 0.000 0.896 507 Q CB 0.448 29.210 28.738 0.039 0.000 1.182 507 Q HN 0.595 nan 8.270 nan 0.000 0.385 508 H N 1.422 120.406 119.070 -0.143 0.000 3.029 508 H HA 0.496 5.052 4.556 0.001 0.000 0.358 508 H C -1.512 173.555 175.328 -0.434 0.000 1.129 508 H CA -0.624 55.197 56.048 -0.379 0.000 1.230 508 H CB 1.270 30.593 29.762 -0.732 0.000 1.827 508 H HN 0.682 nan 8.280 nan 0.000 0.530 509 I N 4.948 125.005 120.570 -0.855 0.000 2.339 509 I HA 0.174 4.345 4.170 0.001 0.000 0.290 509 I C -0.458 175.227 176.117 -0.720 0.000 0.994 509 I CA -0.592 60.373 61.300 -0.558 0.000 1.191 509 I CB 0.676 38.475 38.000 -0.334 0.000 1.343 509 I HN 0.239 nan 8.210 nan 0.000 0.458 510 F N 4.368 124.186 119.950 -0.218 0.000 2.396 510 F HA 0.324 4.851 4.527 0.000 0.000 0.343 510 F C 0.670 176.400 175.800 -0.118 0.000 1.104 510 F CA -0.146 57.773 58.000 -0.134 0.000 1.161 510 F CB 0.790 39.750 39.000 -0.067 0.000 1.146 510 F HN 0.391 nan 8.300 nan 0.000 0.522 511 Q N 3.581 123.432 119.800 0.084 0.000 2.333 511 Q HA 0.464 4.804 4.340 0.001 0.000 0.268 511 Q C -1.456 174.571 176.000 0.045 0.000 1.007 511 Q CA -1.013 54.804 55.803 0.023 0.000 0.810 511 Q CB 2.773 31.491 28.738 -0.032 0.000 1.264 511 Q HN 0.528 nan 8.270 nan 0.000 0.452 512 L N 5.095 126.336 121.223 0.030 0.000 2.318 512 L HA 0.482 4.823 4.340 0.001 0.000 0.277 512 L C -2.499 174.380 176.870 0.016 0.000 1.008 512 L CA -1.559 53.297 54.840 0.026 0.000 0.846 512 L CB 1.168 43.243 42.059 0.026 0.000 1.220 512 L HN 0.368 nan 8.230 nan 0.000 0.423 513 P HA 0.222 nan 4.420 nan 0.000 0.267 513 P C -1.295 176.019 177.300 0.023 0.000 1.205 513 P CA -0.027 63.080 63.100 0.012 0.000 0.765 513 P CB 1.122 32.831 31.700 0.016 0.000 0.828 514 V N 4.154 124.080 119.914 0.019 0.000 2.841 514 V HA 0.416 4.536 4.120 0.001 0.000 0.310 514 V C -0.547 175.567 176.094 0.034 0.000 1.090 514 V CA -1.065 61.256 62.300 0.034 0.000 0.930 514 V CB 2.125 33.972 31.823 0.040 0.000 1.014 514 V HN 0.400 nan 8.190 nan 0.000 0.425 515 R N 5.949 126.478 120.500 0.048 0.000 2.401 515 R HA 0.264 4.604 4.340 0.001 0.000 0.299 515 R C -1.783 174.564 176.300 0.078 0.000 1.064 515 R CA -1.269 54.864 56.100 0.054 0.000 1.000 515 R CB 0.937 31.270 30.300 0.055 0.000 0.973 515 R HN 0.578 nan 8.270 nan 0.000 0.438 516 P HA -0.237 nan 4.420 nan 0.000 0.217 516 P C 1.200 178.625 177.300 0.208 0.000 1.148 516 P CA 1.578 64.782 63.100 0.175 0.000 0.834 516 P CB 0.141 31.944 31.700 0.172 0.000 0.783 517 T N -2.230 112.402 114.554 0.129 0.000 2.708 517 T HA -0.139 4.211 4.350 0.001 0.000 0.266 517 T C 1.933 176.687 174.700 0.090 0.000 1.037 517 T CA 1.261 63.419 62.100 0.095 0.000 1.146 517 T CB -1.422 67.486 68.868 0.066 0.000 0.865 517 T HN 0.045 nan 8.240 nan 0.000 0.435 518 A N 0.065 122.939 122.820 0.090 0.000 2.272 518 A HA 0.250 4.571 4.320 0.001 0.000 0.213 518 A C 2.077 179.726 177.584 0.108 0.000 1.183 518 A CA 1.072 53.162 52.037 0.088 0.000 0.719 518 A CB -0.504 18.545 19.000 0.082 0.000 0.771 518 A HN 0.490 nan 8.150 nan 0.000 0.484 519 V N -1.766 118.230 119.914 0.137 0.000 3.509 519 V HA 0.054 4.175 4.120 0.001 0.000 0.286 519 V C 1.658 177.876 176.094 0.207 0.000 1.618 519 V CA 0.368 62.772 62.300 0.174 0.000 1.088 519 V CB 0.094 32.020 31.823 0.171 0.000 0.909 519 V HN 0.569 nan 8.190 nan 0.000 0.429 520 K N 1.411 121.884 120.400 0.121 0.000 2.071 520 K HA -0.278 4.042 4.320 0.001 0.000 0.217 520 K C 1.491 177.963 176.600 -0.214 0.000 1.054 520 K CA 2.434 58.666 56.287 -0.093 0.000 0.937 520 K CB -0.097 32.364 32.500 -0.064 0.000 0.719 520 K HN 0.527 nan 8.250 nan 0.000 0.454 521 N N 0.691 119.357 118.700 -0.057 0.000 2.396 521 N HA -0.092 4.648 4.740 0.001 0.000 0.180 521 N C 1.768 177.277 175.510 -0.002 0.000 1.028 521 N CA 0.749 53.774 53.050 -0.042 0.000 0.893 521 N CB -0.056 38.435 38.487 0.007 0.000 0.967 521 N HN 0.289 nan 8.380 nan 0.000 0.440 522 L N -0.213 121.048 121.223 0.063 0.000 2.492 522 L HA -0.033 4.308 4.340 0.001 0.000 0.223 522 L C 1.686 178.650 176.870 0.157 0.000 1.132 522 L CA 0.647 55.561 54.840 0.123 0.000 0.850 522 L CB -0.148 42.008 42.059 0.161 0.000 0.966 522 L HN 0.257 nan 8.230 nan 0.000 0.454 523 Y N -3.586 116.738 120.300 0.039 0.000 2.550 523 Y HA 0.210 4.760 4.550 0.001 0.000 0.275 523 Y C 2.122 178.050 175.900 0.047 0.000 1.148 523 Y CA -0.419 57.703 58.100 0.038 0.000 1.200 523 Y CB -0.235 38.245 38.460 0.033 0.000 1.299 523 Y HN -0.154 nan 8.280 nan 0.000 0.509 524 Q N 0.982 120.420 119.800 -0.604 0.000 2.181 524 Q HA -0.087 4.254 4.340 0.001 0.000 0.205 524 Q C 1.108 177.039 176.000 -0.115 0.000 0.980 524 Q CA 2.009 57.535 55.803 -0.461 0.000 0.862 524 Q CB -0.032 28.397 28.738 -0.515 0.000 0.905 524 Q HN 0.534 nan 8.270 nan 0.000 0.429 525 S N -0.191 115.468 115.700 -0.068 0.000 2.539 525 S HA 0.119 4.589 4.470 0.001 0.000 0.221 525 S C -0.165 174.450 174.600 0.025 0.000 0.987 525 S CA -0.173 58.019 58.200 -0.014 0.000 0.929 525 S CB 0.501 63.690 63.200 -0.018 0.000 0.832 525 S HN 0.174 nan 8.310 nan 0.000 0.492 526 E N 2.088 122.320 120.200 0.054 0.000 2.277 526 E HA 0.244 4.595 4.350 0.001 0.000 0.274 526 E C -0.489 176.170 176.600 0.098 0.000 1.022 526 E CA -0.264 56.184 56.400 0.080 0.000 0.853 526 E CB 0.924 30.686 29.700 0.102 0.000 1.086 526 E HN -0.142 nan 8.360 nan 0.000 0.397 527 K N 3.429 123.880 120.400 0.086 0.000 2.316 527 K HA 0.257 4.578 4.320 0.001 0.000 0.289 527 K C -2.091 174.575 176.600 0.109 0.000 1.070 527 K CA -1.410 54.932 56.287 0.092 0.000 0.928 527 K CB 0.446 32.997 32.500 0.084 0.000 1.039 527 K HN 0.419 nan 8.250 nan 0.000 0.480 528 P HA 0.149 nan 4.420 nan 0.000 0.271 528 P C -0.077 177.292 177.300 0.115 0.000 1.218 528 P CA -0.191 62.993 63.100 0.140 0.000 0.780 528 P CB 0.943 32.775 31.700 0.219 0.000 0.901 529 Q N 0.612 120.456 119.800 0.074 0.000 2.311 529 Q HA -0.021 4.319 4.340 0.001 0.000 0.203 529 Q C 0.390 176.419 176.000 0.048 0.000 0.954 529 Q CA 1.340 57.173 55.803 0.050 0.000 0.885 529 Q CB -0.104 28.639 28.738 0.008 0.000 0.963 529 Q HN 0.568 nan 8.270 nan 0.000 0.471 530 K N -2.503 117.932 120.400 0.059 0.000 2.542 530 K HA 0.438 4.758 4.320 0.001 0.000 0.259 530 K C -1.742 174.935 176.600 0.128 0.000 0.932 530 K CA -0.880 55.444 56.287 0.061 0.000 0.820 530 K CB 1.015 33.504 32.500 -0.020 0.000 1.345 530 K HN -0.044 nan 8.250 nan 0.000 0.432 531 W N 3.395 124.672 121.300 -0.038 0.000 2.781 531 W HA 0.450 5.111 4.660 0.001 0.000 0.333 531 W C -1.152 175.361 176.519 -0.010 0.000 1.047 531 W CA -0.569 56.778 57.345 0.004 0.000 1.236 531 W CB 1.863 31.362 29.460 0.065 0.000 1.394 531 W HN 0.694 nan 8.180 nan 0.000 0.466 532 R N 5.621 125.815 120.500 -0.510 0.000 2.532 532 R HA 0.653 4.993 4.340 0.001 0.000 0.297 532 R C -2.253 173.719 176.300 -0.546 0.000 0.984 532 R CA -0.657 55.240 56.100 -0.338 0.000 0.884 532 R CB 2.080 32.232 30.300 -0.247 0.000 1.182 532 R HN 0.404 nan 8.270 nan 0.000 0.442 533 V N 3.884 123.711 119.914 -0.144 0.000 2.459 533 V HA 0.426 4.547 4.120 0.001 0.000 0.295 533 V C -0.910 175.225 176.094 0.067 0.000 1.029 533 V CA -0.437 61.830 62.300 -0.054 0.000 0.874 533 V CB 1.729 33.660 31.823 0.180 0.000 0.985 533 V HN 0.927 nan 8.190 nan 0.000 0.438 534 E N 5.988 126.215 120.200 0.046 0.000 2.176 534 E HA 0.561 4.911 4.350 0.001 0.000 0.267 534 E C -1.490 175.224 176.600 0.189 0.000 0.893 534 E CA -0.692 55.767 56.400 0.099 0.000 0.761 534 E CB 1.709 31.434 29.700 0.041 0.000 1.133 534 E HN 0.722 nan 8.360 nan 0.000 0.409 535 I N 6.050 126.731 120.570 0.185 0.000 2.378 535 I HA 0.377 4.547 4.170 0.001 0.000 0.291 535 I C -0.713 175.539 176.117 0.224 0.000 0.992 535 I CA -0.530 60.863 61.300 0.155 0.000 1.154 535 I CB 0.743 38.791 38.000 0.080 0.000 1.315 535 I HN 0.556 nan 8.210 nan 0.000 0.448 536 Y N 3.145 123.450 120.300 0.007 0.000 2.896 536 Y HA 0.803 5.353 4.550 0.000 0.000 0.317 536 Y C -0.682 175.220 175.900 0.003 0.000 1.444 536 Y CA -1.300 56.802 58.100 0.003 0.000 1.084 536 Y CB 1.694 40.152 38.460 -0.003 0.000 1.382 536 Y HN 0.307 nan 8.280 nan 0.000 0.471 537 S N 0.425 116.123 115.700 -0.002 0.000 2.392 537 S HA 0.475 4.945 4.470 0.001 0.000 0.246 537 S C 0.284 174.919 174.600 0.058 0.000 0.999 537 S CA 0.193 58.340 58.200 -0.088 0.000 1.059 537 S CB 0.245 63.405 63.200 -0.067 0.000 1.194 537 S HN 2.215 nan 8.310 nan 0.000 0.421 538 G N 4.222 113.079 108.800 0.094 0.000 4.843 538 G HA2 -0.357 3.603 3.960 0.001 0.000 0.229 538 G HA3 -0.357 3.603 3.960 0.001 0.000 0.229 538 G C 0.330 175.304 174.900 0.122 0.000 1.384 538 G CA 0.758 45.920 45.100 0.103 0.000 1.133 538 G HN 0.797 nan 8.290 nan 0.000 0.741 539 Q N 2.419 122.278 119.800 0.098 0.000 2.628 539 Q HA 0.373 4.714 4.340 0.001 0.000 0.234 539 Q C 2.036 178.106 176.000 0.117 0.000 1.348 539 Q CA 0.750 56.602 55.803 0.082 0.000 0.865 539 Q CB 0.004 28.778 28.738 0.059 0.000 1.671 539 Q HN 0.794 nan 8.270 nan 0.000 0.552 540 K N 2.036 122.493 120.400 0.095 0.000 2.362 540 K HA -0.173 4.148 4.320 0.001 0.000 0.200 540 K C 1.665 178.214 176.600 -0.086 0.000 1.046 540 K CA 1.328 57.609 56.287 -0.010 0.000 0.952 540 K CB 0.021 32.448 32.500 -0.121 0.000 0.753 540 K HN 0.237 nan 8.250 nan 0.000 0.466 541 K N -0.218 120.163 120.400 -0.033 0.000 2.155 541 K HA 0.076 4.396 4.320 0.001 0.000 0.203 541 K C 0.330 176.919 176.600 -0.019 0.000 1.052 541 K CA 0.356 56.619 56.287 -0.040 0.000 0.948 541 K CB 0.137 32.618 32.500 -0.032 0.000 0.728 541 K HN 0.364 nan 8.250 nan 0.000 0.448 542 I N 2.906 123.486 120.570 0.017 0.000 2.352 542 I HA 0.129 4.300 4.170 0.001 0.000 0.290 542 I C -0.404 175.759 176.117 0.076 0.000 1.036 542 I CA -0.056 61.263 61.300 0.032 0.000 1.336 542 I CB 0.325 38.346 38.000 0.034 0.000 1.407 542 I HN 0.165 nan 8.210 nan 0.000 0.497 543 K N 3.399 123.834 120.400 0.059 0.000 2.551 543 K HA 0.746 5.067 4.320 0.001 0.000 0.269 543 K C -1.169 175.475 176.600 0.073 0.000 0.949 543 K CA -0.866 55.473 56.287 0.087 0.000 0.849 543 K CB 1.870 34.401 32.500 0.052 0.000 1.411 543 K HN 0.328 nan 8.250 nan 0.000 0.432 544 T N 1.069 115.679 114.554 0.093 0.000 2.824 544 T HA 0.472 4.823 4.350 0.001 0.000 0.282 544 T C -1.012 173.757 174.700 0.115 0.000 0.993 544 T CA -0.763 61.392 62.100 0.093 0.000 0.967 544 T CB 1.495 70.416 68.868 0.090 0.000 0.960 544 T HN 0.369 nan 8.240 nan 0.000 0.441 545 V N 3.167 123.151 119.914 0.117 0.000 2.483 545 V HA 0.525 4.645 4.120 0.001 0.000 0.297 545 V C -1.184 175.027 176.094 0.195 0.000 1.027 545 V CA -1.040 61.333 62.300 0.123 0.000 0.855 545 V CB 1.780 33.632 31.823 0.048 0.000 0.995 545 V HN 0.950 nan 8.190 nan 0.000 0.424 546 W N 4.698 126.030 121.300 0.053 0.000 2.573 546 W HA 0.691 5.351 4.660 0.000 0.000 0.326 546 W C -0.410 176.168 176.519 0.098 0.000 1.049 546 W CA -0.199 57.196 57.345 0.083 0.000 1.220 546 W CB 1.478 31.002 29.460 0.108 0.000 1.373 546 W HN 0.589 nan 8.180 nan 0.000 0.507 547 Q N 5.377 124.745 119.800 -0.719 0.000 2.331 547 Q HA 0.509 4.849 4.340 0.001 0.000 0.272 547 Q C -2.166 173.272 176.000 -0.937 0.000 1.062 547 Q CA -0.985 54.450 55.803 -0.613 0.000 0.806 547 Q CB 2.207 30.780 28.738 -0.275 0.000 1.312 547 Q HN 0.622 nan 8.270 nan 0.000 0.431 548 L N 2.088 122.944 121.223 -0.611 0.000 2.317 548 L HA 0.679 5.019 4.340 0.001 0.000 0.281 548 L C -1.421 175.424 176.870 -0.042 0.000 1.024 548 L CA 0.174 54.822 54.840 -0.321 0.000 0.810 548 L CB 2.134 44.108 42.059 -0.141 0.000 1.240 548 L HN 0.670 nan 8.230 nan 0.000 0.427 549 S N 1.471 117.203 115.700 0.054 0.000 2.549 549 S HA 0.362 4.832 4.470 0.001 0.000 0.280 549 S C -0.502 174.209 174.600 0.185 0.000 1.109 549 S CA -0.460 57.786 58.200 0.077 0.000 0.905 549 S CB 1.670 64.865 63.200 -0.008 0.000 1.081 549 S HN 0.698 nan 8.310 nan 0.000 0.477 550 D N -0.024 120.448 120.400 0.120 0.000 2.328 550 D HA 0.178 4.818 4.640 0.001 0.000 0.221 550 D C 0.522 176.814 176.300 -0.013 0.000 1.072 550 D CA -0.140 53.946 54.000 0.143 0.000 0.850 550 D CB -0.008 40.865 40.800 0.122 0.000 0.922 550 D HN 0.395 nan 8.370 nan 0.000 0.516 551 S N -2.107 113.425 115.700 -0.279 0.000 2.656 551 S HA 0.473 4.943 4.470 0.001 0.000 0.273 551 S C -0.537 173.337 174.600 -1.211 0.000 1.168 551 S CA -1.082 56.655 58.200 -0.771 0.000 0.817 551 S CB 1.231 64.200 63.200 -0.385 0.000 1.146 551 S HN -0.045 nan 8.310 nan 0.000 0.475 552 S N 2.190 117.080 115.700 -1.349 0.000 2.515 552 S HA 0.300 4.770 4.470 0.001 0.000 0.285 552 S C -1.358 173.048 174.600 -0.323 0.000 1.265 552 S CA -1.042 56.707 58.200 -0.752 0.000 1.079 552 S CB 0.062 63.124 63.200 -0.230 0.000 0.877 552 S HN 0.589 nan 8.310 nan 0.000 0.493 553 P HA 0.194 nan 4.420 nan 0.000 0.245 553 P C -0.400 176.831 177.300 -0.116 0.000 1.212 553 P CA 0.230 63.253 63.100 -0.127 0.000 0.774 553 P CB -0.032 31.616 31.700 -0.086 0.000 0.999 554 I N 1.039 121.530 120.570 -0.132 0.000 2.411 554 I HA 0.175 4.345 4.170 0.001 0.000 0.284 554 I C 0.807 176.767 176.117 -0.261 0.000 1.012 554 I CA -0.695 60.462 61.300 -0.238 0.000 1.119 554 I CB 1.605 39.411 38.000 -0.324 0.000 1.261 554 I HN -0.246 nan 8.210 nan 0.000 0.448 555 D N 3.667 123.940 120.400 -0.211 0.000 2.219 555 D HA -0.155 4.485 4.640 0.001 0.000 0.205 555 D C 1.652 177.898 176.300 -0.091 0.000 0.970 555 D CA 1.448 55.381 54.000 -0.112 0.000 0.851 555 D CB 0.221 40.998 40.800 -0.038 0.000 0.943 555 D HN 0.660 nan 8.370 nan 0.000 0.488 556 H N -0.469 118.581 119.070 -0.033 0.000 2.553 556 H HA 0.188 4.744 4.556 0.001 0.000 0.265 556 H C 1.028 176.317 175.328 -0.066 0.000 0.964 556 H CA -0.312 55.711 56.048 -0.042 0.000 1.156 556 H CB 0.063 29.802 29.762 -0.037 0.000 1.411 556 H HN 0.075 nan 8.280 nan 0.000 0.558 557 L N 2.931 123.971 121.223 -0.305 0.000 2.410 557 L HA 0.023 4.364 4.340 0.001 0.000 0.273 557 L C -0.007 176.738 176.870 -0.209 0.000 1.144 557 L CA -0.043 54.641 54.840 -0.260 0.000 0.863 557 L CB 0.446 42.303 42.059 -0.335 0.000 1.140 557 L HN 0.165 nan 8.230 nan 0.000 0.463 558 N N 4.284 122.842 118.700 -0.238 0.000 2.485 558 N HA 0.122 4.863 4.740 0.001 0.000 0.243 558 N C 0.148 175.471 175.510 -0.311 0.000 0.987 558 N CA -0.173 52.716 53.050 -0.268 0.000 0.940 558 N CB 0.640 38.937 38.487 -0.317 0.000 1.122 558 N HN 0.380 nan 8.380 nan 0.000 0.509 559 F N 2.733 122.636 119.950 -0.078 0.000 2.780 559 F HA 0.140 4.668 4.527 0.001 0.000 0.299 559 F C 1.104 176.947 175.800 0.071 0.000 1.146 559 F CA 0.164 58.180 58.000 0.026 0.000 1.428 559 F CB -0.338 38.707 39.000 0.076 0.000 1.115 559 F HN 0.495 nan 8.300 nan 0.000 0.583 577 I N 5.124 125.387 120.570 -0.512 0.000 2.353 577 I HA 0.552 4.722 4.170 0.001 0.000 0.293 577 I C -0.081 175.684 176.117 -0.587 0.000 0.992 577 I CA -0.597 60.387 61.300 -0.527 0.000 1.268 577 I CB 1.167 38.935 38.000 -0.387 0.000 1.387 577 I HN 0.558 nan 8.210 nan 0.000 0.478 578 F N 5.204 125.075 119.950 -0.132 0.000 2.450 578 F HA 0.517 5.044 4.527 -0.000 0.000 0.332 578 F C -0.293 175.387 175.800 -0.201 0.000 1.093 578 F CA -0.626 57.354 58.000 -0.034 0.000 1.003 578 F CB 1.032 40.039 39.000 0.011 0.000 1.151 578 F HN 0.171 nan 8.300 nan 0.000 0.474 579 F N 0.843 120.855 119.950 0.103 0.000 2.427 579 F HA 0.482 5.009 4.527 0.000 0.000 0.346 579 F C 0.374 176.168 175.800 -0.009 0.000 1.120 579 F CA -0.633 57.376 58.000 0.016 0.000 1.033 579 F CB 1.970 40.955 39.000 -0.025 0.000 1.126 579 F HN 0.313 nan 8.300 nan 0.000 0.462 580 T N 4.555 119.174 114.554 0.110 0.000 2.863 580 T HA 0.470 4.820 4.350 0.001 0.000 0.285 580 T C -1.099 173.587 174.700 -0.024 0.000 1.009 580 T CA -0.698 61.377 62.100 -0.042 0.000 0.989 580 T CB 0.720 69.635 68.868 0.078 0.000 1.004 580 T HN 0.829 nan 8.240 nan 0.000 0.455 581 N N 4.162 122.760 118.700 -0.171 0.000 2.396 581 N HA 0.476 5.216 4.740 0.001 0.000 0.275 581 N C -1.625 173.834 175.510 -0.084 0.000 1.218 581 N CA -0.829 52.185 53.050 -0.061 0.000 0.812 581 N CB 2.123 40.595 38.487 -0.025 0.000 1.592 581 N HN 0.510 nan 8.380 nan 0.000 0.480 582 M N 1.213 120.827 119.600 0.024 0.000 2.572 582 M HA 0.431 4.912 4.480 0.001 0.000 0.299 582 M C -1.465 174.870 176.300 0.058 0.000 1.205 582 M CA -0.942 54.402 55.300 0.074 0.000 0.876 582 M CB 2.858 35.556 32.600 0.163 0.000 1.728 582 M HN 0.371 nan 8.290 nan 0.000 0.458 583 V N 1.510 121.462 119.914 0.062 0.000 2.407 583 V HA 0.640 4.760 4.120 0.001 0.000 0.291 583 V C -0.297 175.829 176.094 0.054 0.000 1.018 583 V CA -0.603 61.723 62.300 0.044 0.000 0.842 583 V CB 1.464 33.301 31.823 0.023 0.000 0.996 583 V HN 0.967 nan 8.190 nan 0.000 0.426 584 T N 0.770 115.350 114.554 0.045 0.000 2.916 584 T HA 0.825 5.176 4.350 0.001 0.000 0.292 584 T C -0.306 174.408 174.700 0.023 0.000 1.055 584 T CA -0.741 61.383 62.100 0.041 0.000 1.009 584 T CB 1.933 70.829 68.868 0.046 0.000 1.118 584 T HN 1.039 nan 8.240 nan 0.000 0.497 585 C N -0.500 118.810 119.300 0.016 0.000 3.236 585 C HA 0.948 5.409 4.460 0.001 0.000 0.312 585 C C -0.614 174.370 174.990 -0.010 0.000 1.374 585 C CA -0.751 58.266 59.018 -0.001 0.000 1.455 585 C CB 1.106 28.841 27.740 -0.009 0.000 1.834 585 C HN 0.949 nan 8.230 nan 0.000 0.460 586 S N 0.414 116.096 115.700 -0.029 0.000 2.538 586 S HA 0.519 4.990 4.470 0.001 0.000 0.288 586 S C -1.195 173.351 174.600 -0.090 0.000 1.108 586 S CA -0.256 57.918 58.200 -0.045 0.000 0.971 586 S CB 1.546 64.725 63.200 -0.036 0.000 1.041 586 S HN 0.872 nan 8.310 nan 0.000 0.483 587 Q N 2.030 121.757 119.800 -0.120 0.000 2.267 587 Q HA 0.590 4.931 4.340 0.001 0.000 0.255 587 Q C -1.405 174.409 176.000 -0.310 0.000 0.923 587 Q CA -0.329 55.330 55.803 -0.240 0.000 0.925 587 Q CB 0.839 29.430 28.738 -0.245 0.000 1.195 587 Q HN 0.482 nan 8.270 nan 0.000 0.417 588 V N 4.732 124.397 119.914 -0.416 0.000 2.531 588 V HA 0.306 4.427 4.120 0.001 0.000 0.301 588 V C -0.678 175.051 176.094 -0.608 0.000 1.034 588 V CA -0.854 61.217 62.300 -0.381 0.000 0.865 588 V CB 1.608 33.293 31.823 -0.229 0.000 0.995 588 V HN 0.810 nan 8.190 nan 0.000 0.424 589 H N 3.938 122.868 119.070 -0.233 0.000 2.472 589 H HA 0.525 5.081 4.556 0.001 0.000 0.335 589 H C -0.660 174.569 175.328 -0.164 0.000 1.136 589 H CA -0.273 55.627 56.048 -0.246 0.000 1.264 589 H CB 1.603 31.307 29.762 -0.097 0.000 1.486 589 H HN 0.395 nan 8.280 nan 0.000 0.517 590 F N 0.000 120.023 119.950 0.122 0.000 2.286 590 F HA 0.000 4.527 4.527 0.001 0.000 0.279 590 F CA 0.000 58.041 58.000 0.068 0.000 1.383 590 F CB 0.000 39.025 39.000 0.042 0.000 1.145 590 F HN 0.000 nan 8.300 nan 0.000 0.574