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 1rf3_1_A DATA FIRST_RESID 313 DATA SEQUENCE NTGLLESQLS RHDQMLSVHD IRLADMDLRF QVLETASYNG VLIWKIRDYK DATA SEQUENCE RRKQEAVMGK TLSLYSQPFY TGYFGYKMCA RVYLNGDGMG KGTHLSLFFV DATA SEQUENCE IMRGEYDALL PWPFKQKVTL MLMDQGSSRR HLGDAFKPDP NSSSFKKPTG DATA SEQUENCE EMNIASGCPV FVAQTVLENG TYIKDDTIFI KVIVDTSDLP DP 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 313 N HA 0.000 nan 4.740 nan 0.000 0.220 313 N C 0.000 175.502 175.510 -0.014 0.000 1.280 313 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 313 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 314 T N 0.396 114.941 114.554 -0.016 0.000 3.427 314 T HA 0.137 4.486 4.350 -0.002 0.000 0.256 314 T C 1.414 176.101 174.700 -0.023 0.000 1.172 314 T CA 1.099 63.187 62.100 -0.019 0.000 1.018 314 T CB -1.291 67.565 68.868 -0.020 0.000 0.981 314 T HN 0.495 nan 8.240 nan 0.000 0.555 315 G N 1.115 109.903 108.800 -0.020 0.000 2.631 315 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.221 315 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.221 315 G C 1.286 176.169 174.900 -0.027 0.000 1.095 315 G CA 0.781 45.868 45.100 -0.022 0.000 0.727 315 G HN 0.589 nan 8.290 nan 0.000 0.587 316 L N -1.033 120.173 121.223 -0.028 0.000 2.068 316 L HA 0.048 4.387 4.340 -0.002 0.000 0.204 316 L C 2.677 179.517 176.870 -0.049 0.000 1.076 316 L CA 0.119 54.939 54.840 -0.034 0.000 0.753 316 L CB -0.505 41.537 42.059 -0.029 0.000 0.910 316 L HN 0.109 nan 8.230 nan 0.000 0.439 317 L N 0.333 121.527 121.223 -0.048 0.000 2.151 317 L HA -0.253 4.085 4.340 -0.002 0.000 0.215 317 L C 2.316 179.141 176.870 -0.076 0.000 1.084 317 L CA 1.815 56.617 54.840 -0.063 0.000 0.764 317 L CB -0.557 41.473 42.059 -0.048 0.000 0.891 317 L HN 0.305 nan 8.230 nan 0.000 0.435 318 E N -2.783 117.382 120.200 -0.059 0.000 2.216 318 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 318 E C 2.244 178.807 176.600 -0.061 0.000 0.973 318 E CA 0.766 57.132 56.400 -0.057 0.000 0.851 318 E CB -0.422 29.255 29.700 -0.038 0.000 0.804 318 E HN 0.203 nan 8.360 nan 0.000 0.477 319 S N 0.378 116.045 115.700 -0.054 0.000 2.365 319 S HA -0.279 4.189 4.470 -0.002 0.000 0.225 319 S C 2.004 176.566 174.600 -0.064 0.000 1.039 319 S CA 1.694 59.867 58.200 -0.046 0.000 1.033 319 S CB -0.091 63.087 63.200 -0.036 0.000 0.887 319 S HN 0.143 nan 8.310 nan 0.000 0.447 320 Q N 0.762 120.498 119.800 -0.108 0.000 2.020 320 Q HA 0.111 4.449 4.340 -0.002 0.000 0.198 320 Q C 2.154 177.985 176.000 -0.281 0.000 0.974 320 Q CA 1.429 57.114 55.803 -0.195 0.000 0.829 320 Q CB -0.579 28.000 28.738 -0.265 0.000 0.894 320 Q HN 0.531 nan 8.270 nan 0.000 0.433 321 L N -0.408 120.668 121.223 -0.246 0.000 1.976 321 L HA -0.348 3.990 4.340 -0.002 0.000 0.223 321 L C 2.472 179.304 176.870 -0.064 0.000 1.081 321 L CA 1.916 56.653 54.840 -0.172 0.000 0.784 321 L CB -0.865 41.136 42.059 -0.096 0.000 0.896 321 L HN 0.307 nan 8.230 nan 0.000 0.438 322 S N -1.014 114.658 115.700 -0.046 0.000 2.387 322 S HA -0.233 4.235 4.470 -0.002 0.000 0.230 322 S C 2.164 176.770 174.600 0.010 0.000 1.035 322 S CA 1.257 59.448 58.200 -0.015 0.000 1.014 322 S CB -0.212 62.976 63.200 -0.019 0.000 0.836 322 S HN 0.250 nan 8.310 nan 0.000 0.466 323 R N -0.285 120.226 120.500 0.018 0.000 2.081 323 R HA -0.081 4.258 4.340 -0.002 0.000 0.235 323 R C 2.033 178.417 176.300 0.140 0.000 1.131 323 R CA 1.685 57.825 56.100 0.067 0.000 0.960 323 R CB -0.784 29.564 30.300 0.081 0.000 0.856 323 R HN 0.527 nan 8.270 nan 0.000 0.436 324 H N -0.174 118.869 119.070 -0.045 0.000 2.389 324 H HA -0.081 4.473 4.556 -0.003 0.000 0.299 324 H C 1.621 176.905 175.328 -0.074 0.000 1.081 324 H CA 1.507 57.519 56.048 -0.060 0.000 1.345 324 H CB -0.350 29.384 29.762 -0.046 0.000 1.393 324 H HN 0.253 nan 8.280 nan 0.000 0.520 325 D N -0.307 120.137 120.400 0.073 0.000 2.117 325 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 325 D C 2.271 178.556 176.300 -0.025 0.000 0.982 325 D CA 0.963 54.969 54.000 0.011 0.000 0.828 325 D CB 0.141 40.945 40.800 0.007 0.000 0.967 325 D HN 0.347 nan 8.370 nan 0.000 0.464 326 Q N -0.678 119.108 119.800 -0.023 0.000 2.062 326 Q HA -0.114 4.224 4.340 -0.002 0.000 0.196 326 Q C 2.081 178.036 176.000 -0.074 0.000 0.967 326 Q CA 0.811 56.592 55.803 -0.036 0.000 0.832 326 Q CB -0.125 28.600 28.738 -0.021 0.000 0.899 326 Q HN 0.237 nan 8.270 nan 0.000 0.442 327 M N 0.690 120.233 119.600 -0.094 0.000 2.195 327 M HA -0.196 4.283 4.480 -0.002 0.000 0.260 327 M C 1.737 177.823 176.300 -0.358 0.000 1.066 327 M CA 1.202 56.395 55.300 -0.179 0.000 1.089 327 M CB -0.406 32.088 32.600 -0.176 0.000 1.377 327 M HN 0.313 nan 8.290 nan 0.000 0.411 328 L N -0.390 120.676 121.223 -0.262 0.000 2.005 328 L HA -0.129 4.210 4.340 -0.002 0.000 0.207 328 L C 2.600 179.377 176.870 -0.155 0.000 1.072 328 L CA 2.394 57.081 54.840 -0.255 0.000 0.744 328 L CB -1.187 40.796 42.059 -0.127 0.000 0.895 328 L HN 0.619 nan 8.230 nan 0.000 0.433 329 S N -1.896 113.753 115.700 -0.086 0.000 2.419 329 S HA -0.171 4.297 4.470 -0.002 0.000 0.233 329 S C 2.016 176.605 174.600 -0.018 0.000 1.016 329 S CA 1.230 59.407 58.200 -0.040 0.000 0.974 329 S CB -1.229 61.954 63.200 -0.028 0.000 0.786 329 S HN 0.234 nan 8.310 nan 0.000 0.492 330 V N 2.838 122.733 119.914 -0.031 0.000 2.231 330 V HA -0.281 3.837 4.120 -0.002 0.000 0.248 330 V C 2.592 178.767 176.094 0.135 0.000 1.054 330 V CA 2.451 64.775 62.300 0.040 0.000 1.015 330 V CB -1.055 30.801 31.823 0.054 0.000 0.638 330 V HN 0.699 nan 8.190 nan 0.000 0.444 331 H N -1.227 117.824 119.070 -0.033 0.000 2.387 331 H HA -0.189 4.365 4.556 -0.003 0.000 0.299 331 H C 1.926 177.230 175.328 -0.040 0.000 1.090 331 H CA 1.208 57.234 56.048 -0.038 0.000 1.332 331 H CB -0.006 29.731 29.762 -0.042 0.000 1.386 331 H HN 0.385 nan 8.280 nan 0.000 0.516 332 D N -0.047 120.407 120.400 0.089 0.000 2.392 332 D HA -0.075 4.563 4.640 -0.002 0.000 0.228 332 D C 1.432 177.739 176.300 0.012 0.000 1.003 332 D CA 0.353 54.371 54.000 0.029 0.000 0.917 332 D CB 0.149 40.953 40.800 0.007 0.000 0.890 332 D HN 0.331 nan 8.370 nan 0.000 0.532 333 I N -0.671 119.912 120.570 0.022 0.000 3.132 333 I HA 0.053 4.222 4.170 -0.002 0.000 0.255 333 I C 2.248 178.363 176.117 -0.004 0.000 1.118 333 I CA 0.204 61.507 61.300 0.005 0.000 1.463 333 I CB -0.642 37.362 38.000 0.008 0.000 1.356 333 I HN -0.043 nan 8.210 nan 0.000 0.463 334 R N 0.927 121.431 120.500 0.007 0.000 2.127 334 R HA -0.209 4.130 4.340 -0.002 0.000 0.228 334 R C 2.166 178.436 176.300 -0.049 0.000 1.125 334 R CA 1.459 57.545 56.100 -0.023 0.000 0.904 334 R CB -1.140 29.135 30.300 -0.041 0.000 0.831 334 R HN 0.139 nan 8.270 nan 0.000 0.431 335 L N 0.944 122.133 121.223 -0.057 0.000 2.211 335 L HA -0.267 4.072 4.340 -0.002 0.000 0.216 335 L C 2.182 178.999 176.870 -0.089 0.000 1.092 335 L CA 2.010 56.798 54.840 -0.086 0.000 0.767 335 L CB -0.445 41.578 42.059 -0.060 0.000 0.894 335 L HN 0.296 nan 8.230 nan 0.000 0.437 336 A N -1.319 121.468 122.820 -0.055 0.000 1.843 336 A HA -0.126 4.193 4.320 -0.002 0.000 0.213 336 A C 1.995 179.548 177.584 -0.052 0.000 1.202 336 A CA 1.249 53.255 52.037 -0.051 0.000 0.607 336 A CB -0.754 18.228 19.000 -0.030 0.000 0.847 336 A HN 0.427 nan 8.150 nan 0.000 0.445 337 D N 0.060 120.437 120.400 -0.039 0.000 2.149 337 D HA -0.182 4.456 4.640 -0.002 0.000 0.194 337 D C 1.773 178.057 176.300 -0.028 0.000 1.001 337 D CA 1.342 55.325 54.000 -0.028 0.000 0.849 337 D CB -0.412 40.375 40.800 -0.022 0.000 0.939 337 D HN 0.417 nan 8.370 nan 0.000 0.449 338 M N 0.514 120.079 119.600 -0.057 0.000 2.706 338 M HA -0.123 4.356 4.480 -0.002 0.000 0.253 338 M C 0.818 177.026 176.300 -0.154 0.000 1.063 338 M CA 0.716 55.967 55.300 -0.082 0.000 1.067 338 M CB 0.029 32.533 32.600 -0.160 0.000 1.423 338 M HN -0.023 nan 8.290 nan 0.000 0.530 339 D N 0.246 120.584 120.400 -0.103 0.000 2.232 339 D HA -0.038 4.601 4.640 -0.002 0.000 0.220 339 D C 1.835 178.160 176.300 0.043 0.000 0.982 339 D CA 0.911 54.860 54.000 -0.085 0.000 0.892 339 D CB -0.198 40.560 40.800 -0.071 0.000 1.040 339 D HN 0.210 nan 8.370 nan 0.000 0.463 340 L N 1.207 122.446 121.223 0.027 0.000 2.083 340 L HA -0.056 4.283 4.340 -0.002 0.000 0.209 340 L C 1.862 178.778 176.870 0.078 0.000 1.083 340 L CA 1.350 56.214 54.840 0.040 0.000 0.752 340 L CB -0.226 41.836 42.059 0.005 0.000 0.899 340 L HN -0.126 nan 8.230 nan 0.000 0.433 341 R N -1.606 118.946 120.500 0.086 0.000 2.514 341 R HA -0.087 4.252 4.340 -0.002 0.000 0.216 341 R C 0.598 177.057 176.300 0.264 0.000 1.295 341 R CA 0.132 56.305 56.100 0.122 0.000 1.246 341 R CB -0.225 30.130 30.300 0.091 0.000 1.057 341 R HN 0.250 nan 8.270 nan 0.000 0.490 342 F N -1.152 118.796 119.950 -0.003 0.000 2.789 342 F HA 0.137 4.662 4.527 -0.003 0.000 0.320 342 F C 1.606 177.412 175.800 0.009 0.000 1.079 342 F CA 0.059 58.061 58.000 0.004 0.000 1.205 342 F CB 0.717 39.717 39.000 0.001 0.000 1.046 342 F HN -0.115 nan 8.300 nan 0.000 0.586 343 Q N -0.140 119.738 119.800 0.130 0.000 2.107 343 Q HA -0.046 4.292 4.340 -0.002 0.000 0.195 343 Q C 2.410 178.419 176.000 0.016 0.000 0.964 343 Q CA 1.842 57.677 55.803 0.052 0.000 0.833 343 Q CB -0.588 28.176 28.738 0.042 0.000 0.910 343 Q HN 0.278 nan 8.270 nan 0.000 0.465 344 V N -0.139 119.785 119.914 0.018 0.000 2.222 344 V HA -0.266 3.852 4.120 -0.002 0.000 0.252 344 V C 1.651 177.760 176.094 0.026 0.000 1.060 344 V CA 1.791 64.094 62.300 0.006 0.000 1.027 344 V CB -0.968 30.864 31.823 0.015 0.000 0.644 344 V HN 0.404 nan 8.190 nan 0.000 0.448 345 L N 0.888 122.125 121.223 0.024 0.000 2.912 345 L HA 0.195 4.533 4.340 -0.002 0.000 0.246 345 L C 1.463 178.298 176.870 -0.058 0.000 1.371 345 L CA 0.784 55.631 54.840 0.013 0.000 1.196 345 L CB -0.510 41.535 42.059 -0.023 0.000 1.596 345 L HN 0.622 nan 8.230 nan 0.000 0.429 346 E N -1.786 118.402 120.200 -0.020 0.000 2.552 346 E HA -0.031 4.317 4.350 -0.002 0.000 0.189 346 E C 0.738 177.347 176.600 0.014 0.000 0.970 346 E CA 0.808 57.186 56.400 -0.037 0.000 1.571 346 E CB 0.498 30.152 29.700 -0.076 0.000 2.223 346 E HN 0.481 nan 8.360 nan 0.000 1.018 347 T N -1.043 113.524 114.554 0.022 0.000 3.174 347 T HA 0.589 4.938 4.350 -0.002 0.000 0.269 347 T C 0.430 175.150 174.700 0.033 0.000 1.017 347 T CA 0.126 62.241 62.100 0.024 0.000 0.899 347 T CB 0.889 69.756 68.868 -0.003 0.000 1.077 347 T HN 0.214 nan 8.240 nan 0.000 0.552 348 A N 1.246 124.111 122.820 0.076 0.000 2.462 348 A HA 0.618 4.936 4.320 -0.002 0.000 0.243 348 A C 0.390 178.081 177.584 0.179 0.000 1.076 348 A CA -0.385 51.712 52.037 0.100 0.000 0.773 348 A CB 0.280 19.438 19.000 0.263 0.000 1.010 348 A HN 0.408 nan 8.150 nan 0.000 0.493 349 S N 0.724 116.468 115.700 0.074 0.000 2.672 349 S HA 0.585 5.054 4.470 -0.002 0.000 0.291 349 S C -0.818 173.877 174.600 0.158 0.000 1.145 349 S CA -0.472 57.865 58.200 0.228 0.000 1.013 349 S CB 0.354 63.687 63.200 0.221 0.000 1.017 349 S HN 0.524 nan 8.310 nan 0.000 0.487 350 Y N 3.375 123.841 120.300 0.276 0.000 2.481 350 Y HA 0.199 4.747 4.550 -0.003 0.000 0.247 350 Y C 1.802 177.831 175.900 0.215 0.000 1.151 350 Y CA -0.343 57.944 58.100 0.311 0.000 1.238 350 Y CB -0.078 38.636 38.460 0.424 0.000 1.179 350 Y HN 0.753 nan 8.280 nan 0.000 0.524 351 N N -0.525 118.367 118.700 0.320 0.000 2.415 351 N HA 0.185 4.924 4.740 -0.002 0.000 0.176 351 N C 1.598 177.220 175.510 0.187 0.000 1.042 351 N CA 1.247 54.424 53.050 0.212 0.000 0.902 351 N CB 0.227 38.818 38.487 0.173 0.000 0.986 351 N HN 0.255 nan 8.380 nan 0.000 0.447 352 G N -1.131 107.809 108.800 0.233 0.000 2.545 352 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.195 352 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.195 352 G C -0.129 174.996 174.900 0.375 0.000 1.009 352 G CA 0.034 45.271 45.100 0.228 0.000 0.703 352 G HN 0.354 nan 8.290 nan 0.000 0.479 353 V N 1.566 121.674 119.914 0.323 0.000 3.613 353 V HA 0.962 5.080 4.120 -0.002 0.000 0.283 353 V C 0.036 176.290 176.094 0.266 0.000 1.052 353 V CA 0.340 62.803 62.300 0.271 0.000 0.937 353 V CB 1.642 33.557 31.823 0.154 0.000 1.241 353 V HN 1.425 nan 8.190 nan 0.000 0.429 354 L N 1.154 122.402 121.223 0.042 0.000 3.940 354 L HA 0.260 4.599 4.340 -0.002 0.000 0.220 354 L C -2.447 174.354 176.870 -0.116 0.000 1.024 354 L CA -0.491 54.271 54.840 -0.130 0.000 1.026 354 L CB 1.203 42.846 42.059 -0.694 0.000 1.482 354 L HN 0.528 nan 8.230 nan 0.000 0.390 355 I N 3.575 124.119 120.570 -0.043 0.000 2.420 355 I HA 0.231 4.399 4.170 -0.002 0.000 0.282 355 I C -0.593 175.587 176.117 0.106 0.000 1.019 355 I CA -0.389 60.944 61.300 0.056 0.000 1.130 355 I CB 1.262 39.343 38.000 0.135 0.000 1.262 355 I HN 0.659 nan 8.210 nan 0.000 0.454 356 W N 7.855 129.085 121.300 -0.116 0.000 2.388 356 W HA 0.291 4.950 4.660 -0.002 0.000 0.308 356 W C -0.168 176.281 176.519 -0.117 0.000 1.263 356 W CA -0.555 56.718 57.345 -0.120 0.000 1.286 356 W CB 0.631 30.017 29.460 -0.124 0.000 1.294 356 W HN 0.339 nan 8.180 nan 0.000 0.493 357 K N 6.975 127.548 120.400 0.288 0.000 2.156 357 K HA 0.464 4.783 4.320 -0.002 0.000 0.271 357 K C -0.830 175.764 176.600 -0.010 0.000 0.995 357 K CA -0.729 55.503 56.287 -0.093 0.000 0.890 357 K CB 1.033 33.418 32.500 -0.191 0.000 1.073 357 K HN 0.560 nan 8.250 nan 0.000 0.454 358 I N 4.762 125.194 120.570 -0.229 0.000 2.503 358 I HA 0.309 4.478 4.170 -0.002 0.000 0.282 358 I C -0.028 176.021 176.117 -0.113 0.000 1.059 358 I CA -0.649 60.583 61.300 -0.112 0.000 1.081 358 I CB 1.617 39.516 38.000 -0.168 0.000 1.210 358 I HN 0.306 nan 8.210 nan 0.000 0.450 359 R N 4.503 124.966 120.500 -0.061 0.000 2.596 359 R HA 0.481 4.820 4.340 -0.002 0.000 0.267 359 R C -0.629 175.676 176.300 0.010 0.000 1.026 359 R CA -0.853 55.230 56.100 -0.029 0.000 1.087 359 R CB 0.688 30.972 30.300 -0.027 0.000 1.132 359 R HN 0.493 nan 8.270 nan 0.000 0.531 360 D N 0.649 121.070 120.400 0.035 0.000 2.737 360 D HA -0.201 4.437 4.640 -0.002 0.000 0.243 360 D C 0.109 176.437 176.300 0.048 0.000 1.109 360 D CA 0.658 54.682 54.000 0.041 0.000 0.702 360 D CB -1.136 39.672 40.800 0.013 0.000 1.068 360 D HN 0.668 nan 8.370 nan 0.000 0.432 361 Y N 1.294 121.582 120.300 -0.021 0.000 2.070 361 Y HA -0.259 4.290 4.550 -0.002 0.000 0.280 361 Y C 2.201 178.094 175.900 -0.012 0.000 1.148 361 Y CA 2.086 60.172 58.100 -0.022 0.000 1.125 361 Y CB 0.107 38.556 38.460 -0.018 0.000 0.975 361 Y HN -0.040 nan 8.280 nan 0.000 0.492 362 K N 0.221 120.773 120.400 0.254 0.000 2.034 362 K HA -0.264 4.055 4.320 -0.002 0.000 0.214 362 K C 2.303 178.900 176.600 -0.005 0.000 1.051 362 K CA 1.743 58.118 56.287 0.147 0.000 0.931 362 K CB -0.495 32.084 32.500 0.132 0.000 0.715 362 K HN 0.316 nan 8.250 nan 0.000 0.446 363 R N 1.060 121.556 120.500 -0.008 0.000 2.070 363 R HA -0.103 4.235 4.340 -0.002 0.000 0.232 363 R C 2.357 178.607 176.300 -0.083 0.000 1.138 363 R CA 1.418 57.499 56.100 -0.032 0.000 0.936 363 R CB -0.266 30.025 30.300 -0.015 0.000 0.839 363 R HN 0.031 nan 8.270 nan 0.000 0.429 364 R N 1.194 121.623 120.500 -0.119 0.000 2.119 364 R HA -0.200 4.139 4.340 -0.002 0.000 0.246 364 R C 2.089 178.246 176.300 -0.239 0.000 1.146 364 R CA 2.066 58.064 56.100 -0.170 0.000 0.962 364 R CB -0.545 29.633 30.300 -0.203 0.000 0.863 364 R HN 0.163 nan 8.270 nan 0.000 0.442 365 K N 0.618 120.806 120.400 -0.353 0.000 1.975 365 K HA -0.232 4.086 4.320 -0.002 0.000 0.225 365 K C 1.822 178.330 176.600 -0.153 0.000 1.050 365 K CA 2.056 58.142 56.287 -0.334 0.000 0.992 365 K CB -0.560 31.773 32.500 -0.278 0.000 0.738 365 K HN 0.064 nan 8.250 nan 0.000 0.446 366 Q N 0.780 120.525 119.800 -0.092 0.000 1.943 366 Q HA -0.260 4.079 4.340 -0.002 0.000 0.213 366 Q C 2.103 178.069 176.000 -0.057 0.000 1.017 366 Q CA 2.467 58.239 55.803 -0.051 0.000 0.874 366 Q CB -0.929 27.791 28.738 -0.030 0.000 0.960 366 Q HN 0.618 nan 8.270 nan 0.000 0.417 367 E N 0.608 120.772 120.200 -0.060 0.000 2.271 367 E HA -0.267 4.082 4.350 -0.002 0.000 0.209 367 E C 1.761 178.322 176.600 -0.065 0.000 1.046 367 E CA 1.359 57.725 56.400 -0.057 0.000 0.840 367 E CB -0.230 29.434 29.700 -0.060 0.000 0.738 367 E HN 0.450 nan 8.360 nan 0.000 0.470 368 A N 0.806 123.577 122.820 -0.083 0.000 1.878 368 A HA -0.041 4.278 4.320 -0.002 0.000 0.213 368 A C 2.381 179.932 177.584 -0.055 0.000 1.192 368 A CA 0.930 52.915 52.037 -0.086 0.000 0.619 368 A CB -0.504 18.428 19.000 -0.113 0.000 0.837 368 A HN 0.228 nan 8.150 nan 0.000 0.446 369 V N -1.397 118.490 119.914 -0.045 0.000 2.913 369 V HA -0.144 3.975 4.120 -0.002 0.000 0.260 369 V C 1.991 178.074 176.094 -0.019 0.000 1.098 369 V CA 2.546 64.833 62.300 -0.022 0.000 1.121 369 V CB -0.385 31.430 31.823 -0.013 0.000 0.714 369 V HN 0.444 nan 8.190 nan 0.000 0.487 370 M N 0.603 120.188 119.600 -0.026 0.000 2.155 370 M HA 0.414 4.893 4.480 -0.002 0.000 0.258 370 M C 1.799 178.086 176.300 -0.022 0.000 1.092 370 M CA 2.169 57.456 55.300 -0.022 0.000 1.153 370 M CB -0.087 32.498 32.600 -0.024 0.000 1.316 370 M HN 0.527 nan 8.290 nan 0.000 0.431 371 G N -1.195 107.587 108.800 -0.031 0.000 3.110 371 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.205 371 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.205 371 G C 1.081 175.960 174.900 -0.035 0.000 1.019 371 G CA 0.423 45.505 45.100 -0.030 0.000 0.826 371 G HN 0.443 nan 8.290 nan 0.000 0.481 372 K N 0.309 120.688 120.400 -0.035 0.000 1.991 372 K HA 0.051 4.370 4.320 -0.002 0.000 0.212 372 K C 0.460 177.033 176.600 -0.045 0.000 1.049 372 K CA 1.843 58.109 56.287 -0.035 0.000 0.932 372 K CB -0.474 32.008 32.500 -0.031 0.000 0.717 372 K HN 0.296 nan 8.250 nan 0.000 0.441 373 T N 1.792 116.312 114.554 -0.056 0.000 2.812 373 T HA 0.539 4.887 4.350 -0.002 0.000 0.282 373 T C -1.164 173.471 174.700 -0.108 0.000 0.990 373 T CA -0.946 61.111 62.100 -0.073 0.000 0.960 373 T CB 1.545 70.375 68.868 -0.062 0.000 0.948 373 T HN 0.336 nan 8.240 nan 0.000 0.438 374 L N 0.599 121.728 121.223 -0.155 0.000 2.408 374 L HA 0.754 5.092 4.340 -0.002 0.000 0.260 374 L C -0.164 176.404 176.870 -0.504 0.000 1.305 374 L CA -0.641 54.038 54.840 -0.267 0.000 0.850 374 L CB -0.037 41.910 42.059 -0.187 0.000 1.004 374 L HN 0.604 nan 8.230 nan 0.000 0.506 375 S N 1.991 117.383 115.700 -0.514 0.000 4.076 375 S HA 0.284 4.752 4.470 -0.002 0.000 0.087 375 S C -0.689 173.841 174.600 -0.116 0.000 0.859 375 S CA -0.583 57.253 58.200 -0.607 0.000 0.832 375 S CB -0.592 62.414 63.200 -0.323 0.000 1.029 375 S HN 0.529 nan 8.310 nan 0.000 0.728 376 L N 2.761 123.970 121.223 -0.023 0.000 2.418 376 L HA 0.564 4.902 4.340 -0.002 0.000 0.265 376 L C 0.371 177.429 176.870 0.314 0.000 1.143 376 L CA -0.405 54.593 54.840 0.263 0.000 0.809 376 L CB 0.283 42.583 42.059 0.402 0.000 1.124 376 L HN 0.473 nan 8.230 nan 0.000 0.456 377 Y N -0.069 120.174 120.300 -0.095 0.000 3.175 377 Y HA 0.576 5.125 4.550 -0.002 0.000 0.313 377 Y C 0.469 175.527 175.900 -1.402 0.000 1.525 377 Y CA -0.592 57.222 58.100 -0.477 0.000 0.992 377 Y CB 1.288 39.582 38.460 -0.275 0.000 1.347 377 Y HN 0.672 nan 8.280 nan 0.000 0.691 378 S N -1.499 113.717 115.700 -0.807 0.000 2.611 378 S HA 0.346 4.814 4.470 -0.002 0.000 0.268 378 S C -1.963 172.366 174.600 -0.451 0.000 1.156 378 S CA -1.394 56.196 58.200 -1.016 0.000 0.817 378 S CB 0.987 63.307 63.200 -1.466 0.000 1.122 378 S HN 0.430 nan 8.310 nan 0.000 0.466 379 Q N 1.140 120.710 119.800 -0.384 0.000 2.339 379 Q HA 0.171 4.509 4.340 -0.002 0.000 0.308 379 Q C -2.460 173.445 176.000 -0.158 0.000 1.097 379 Q CA -0.275 55.400 55.803 -0.213 0.000 1.007 379 Q CB -0.766 27.872 28.738 -0.166 0.000 1.051 379 Q HN 0.358 nan 8.270 nan 0.000 0.381 380 P HA -0.065 nan 4.420 nan 0.000 0.263 380 P C -1.232 175.686 177.300 -0.637 0.000 1.247 380 P CA 0.003 62.956 63.100 -0.246 0.000 0.876 380 P CB -0.082 31.521 31.700 -0.161 0.000 0.928 381 F N 3.554 123.078 119.950 -0.711 0.000 2.420 381 F HA 0.590 5.116 4.527 -0.002 0.000 0.342 381 F C -0.676 174.688 175.800 -0.726 0.000 1.113 381 F CA -2.095 55.458 58.000 -0.746 0.000 1.059 381 F CB 0.155 38.986 39.000 -0.282 0.000 1.128 381 F HN 0.192 nan 8.300 nan 0.000 0.475 382 Y N -0.095 120.022 120.300 -0.305 0.000 2.568 382 Y HA 0.518 5.067 4.550 -0.003 0.000 0.327 382 Y C 1.129 176.974 175.900 -0.092 0.000 1.163 382 Y CA -1.140 56.814 58.100 -0.243 0.000 1.219 382 Y CB 1.126 39.479 38.460 -0.179 0.000 1.308 382 Y HN 0.665 nan 8.280 nan 0.000 0.503 383 T N -1.362 113.305 114.554 0.187 0.000 3.240 383 T HA 0.591 4.940 4.350 -0.002 0.000 0.248 383 T C 0.122 174.958 174.700 0.227 0.000 0.929 383 T CA -0.087 62.128 62.100 0.191 0.000 0.939 383 T CB -1.018 67.970 68.868 0.199 0.000 1.114 383 T HN 1.299 nan 8.240 nan 0.000 0.558 384 G N 0.348 109.325 108.800 0.294 0.000 3.101 384 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.672 384 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.672 384 G C 0.066 175.163 174.900 0.329 0.000 1.331 384 G CA -0.625 44.618 45.100 0.238 0.000 0.925 384 G HN 0.228 nan 8.290 nan 0.000 0.596 385 Y N 0.491 120.901 120.300 0.183 0.000 2.331 385 Y HA -0.359 4.189 4.550 -0.003 0.000 0.254 385 Y C 1.667 177.202 175.900 -0.609 0.000 1.346 385 Y CA 2.202 60.202 58.100 -0.167 0.000 1.037 385 Y CB -0.242 38.050 38.460 -0.280 0.000 0.840 385 Y HN 0.490 nan 8.280 nan 0.000 0.528 386 F N 0.146 120.107 119.950 0.017 0.000 2.627 386 F HA 0.468 4.993 4.527 -0.003 0.000 0.329 386 F C 0.716 176.522 175.800 0.010 0.000 1.378 386 F CA -0.215 57.668 58.000 -0.194 0.000 1.134 386 F CB 0.464 39.196 39.000 -0.447 0.000 1.229 386 F HN -0.086 nan 8.300 nan 0.000 0.537 387 G N -0.985 107.926 108.800 0.185 0.000 3.247 387 G HA2 0.328 4.287 3.960 -0.002 0.000 0.163 387 G HA3 0.328 4.287 3.960 -0.002 0.000 0.163 387 G C -1.058 173.936 174.900 0.156 0.000 1.206 387 G CA -0.450 44.772 45.100 0.204 0.000 0.918 387 G HN 0.063 nan 8.290 nan 0.000 0.625 388 Y N 0.166 120.584 120.300 0.197 0.000 2.314 388 Y HA 0.434 4.982 4.550 -0.002 0.000 0.334 388 Y C 0.779 176.802 175.900 0.206 0.000 1.266 388 Y CA 0.285 58.504 58.100 0.199 0.000 1.391 388 Y CB 1.071 39.632 38.460 0.169 0.000 1.306 388 Y HN 0.210 nan 8.280 nan 0.000 0.558 389 K N 3.213 123.790 120.400 0.296 0.000 2.572 389 K HA 0.440 4.758 4.320 -0.002 0.000 0.244 389 K C -1.749 174.835 176.600 -0.027 0.000 0.965 389 K CA -0.532 55.897 56.287 0.236 0.000 0.943 389 K CB 0.302 33.008 32.500 0.343 0.000 1.154 389 K HN 0.609 nan 8.250 nan 0.000 0.447 390 M N 1.984 121.425 119.600 -0.265 0.000 2.849 390 M HA 0.577 5.056 4.480 -0.002 0.000 0.299 390 M C -0.358 175.815 176.300 -0.211 0.000 1.223 390 M CA -0.790 54.288 55.300 -0.371 0.000 0.856 390 M CB 1.407 33.759 32.600 -0.413 0.000 1.680 390 M HN 0.609 nan 8.290 nan 0.000 0.506 391 C N -0.604 118.624 119.300 -0.121 0.000 3.275 391 C HA 0.918 5.377 4.460 -0.002 0.000 0.340 391 C C -1.398 173.654 174.990 0.103 0.000 1.366 391 C CA -0.309 58.805 59.018 0.159 0.000 1.227 391 C CB 0.848 28.609 27.740 0.036 0.000 1.512 391 C HN 1.218 nan 8.230 nan 0.000 0.461 392 A N 2.235 125.139 122.820 0.141 0.000 2.288 392 A HA 0.987 5.305 4.320 -0.002 0.000 0.328 392 A C -0.626 177.108 177.584 0.251 0.000 1.123 392 A CA -0.600 51.619 52.037 0.303 0.000 0.861 392 A CB 1.104 20.449 19.000 0.575 0.000 1.272 392 A HN 1.054 nan 8.150 nan 0.000 0.490 393 R N 0.362 121.132 120.500 0.451 0.000 2.605 393 R HA 0.459 4.797 4.340 -0.002 0.000 0.291 393 R C -1.941 174.613 176.300 0.423 0.000 1.226 393 R CA -0.270 55.981 56.100 0.250 0.000 0.981 393 R CB 1.558 31.675 30.300 -0.305 0.000 1.215 393 R HN 0.735 nan 8.270 nan 0.000 0.428 394 V N 4.740 124.901 119.914 0.411 0.000 2.743 394 V HA 0.455 4.573 4.120 -0.002 0.000 0.301 394 V C -1.217 175.063 176.094 0.310 0.000 1.057 394 V CA -0.149 62.228 62.300 0.128 0.000 1.006 394 V CB 1.306 32.903 31.823 -0.376 0.000 1.024 394 V HN 0.783 nan 8.190 nan 0.000 0.473 395 Y N 6.537 126.823 120.300 -0.024 0.000 2.470 395 Y HA 0.383 4.932 4.550 -0.003 0.000 0.352 395 Y C 0.944 176.830 175.900 -0.024 0.000 0.967 395 Y CA -1.061 57.029 58.100 -0.017 0.000 1.121 395 Y CB 0.532 39.002 38.460 0.018 0.000 1.149 395 Y HN 0.479 nan 8.280 nan 0.000 0.641 396 L N 0.012 121.241 121.223 0.010 0.000 2.167 396 L HA -0.479 3.859 4.340 -0.002 0.000 0.241 396 L C 2.101 178.986 176.870 0.025 0.000 1.123 396 L CA 2.709 57.520 54.840 -0.049 0.000 0.849 396 L CB -0.975 40.961 42.059 -0.205 0.000 0.947 396 L HN 0.512 nan 8.230 nan 0.000 0.449 397 N N -0.154 118.553 118.700 0.011 0.000 2.120 397 N HA -0.006 4.733 4.740 -0.002 0.000 0.188 397 N C 0.653 176.214 175.510 0.085 0.000 1.024 397 N CA 1.259 54.333 53.050 0.040 0.000 0.852 397 N CB 0.156 38.652 38.487 0.014 0.000 1.003 397 N HN 0.636 nan 8.380 nan 0.000 0.424 398 G N -0.726 108.164 108.800 0.149 0.000 2.617 398 G HA2 0.044 4.002 3.960 -0.002 0.000 0.686 398 G HA3 0.044 4.002 3.960 -0.002 0.000 0.686 398 G C -1.210 173.793 174.900 0.172 0.000 1.214 398 G CA -0.148 45.059 45.100 0.179 0.000 0.796 398 G HN 0.630 nan 8.290 nan 0.000 0.654 399 D N -1.027 119.465 120.400 0.152 0.000 2.961 399 D HA 0.813 5.452 4.640 -0.002 0.000 0.257 399 D C 1.707 178.046 176.300 0.065 0.000 1.211 399 D CA 0.654 54.718 54.000 0.107 0.000 1.066 399 D CB 0.153 41.019 40.800 0.109 0.000 1.291 399 D HN 2.023 nan 8.370 nan 0.000 0.629 400 G N 0.171 109.001 108.800 0.050 0.000 2.669 400 G HA2 -0.419 3.540 3.960 -0.002 0.000 0.365 400 G HA3 -0.419 3.540 3.960 -0.002 0.000 0.365 400 G C 0.966 175.896 174.900 0.049 0.000 1.119 400 G CA 1.740 46.876 45.100 0.060 0.000 0.908 400 G HN 0.567 nan 8.290 nan 0.000 0.615 401 M N 2.557 122.193 119.600 0.060 0.000 2.628 401 M HA 0.359 4.838 4.480 -0.002 0.000 0.232 401 M C 1.757 178.054 176.300 -0.005 0.000 1.128 401 M CA 1.001 56.323 55.300 0.037 0.000 1.040 401 M CB 0.005 32.637 32.600 0.052 0.000 1.608 401 M HN 0.818 nan 8.290 nan 0.000 0.507 402 G N -1.605 107.179 108.800 -0.027 0.000 4.765 402 G HA2 0.081 4.039 3.960 -0.002 0.000 0.276 402 G HA3 0.081 4.039 3.960 -0.002 0.000 0.276 402 G C 1.002 175.833 174.900 -0.114 0.000 0.986 402 G CA -0.206 44.796 45.100 -0.164 0.000 0.755 402 G HN 0.221 nan 8.290 nan 0.000 0.391 403 K N 1.025 121.411 120.400 -0.024 0.000 2.031 403 K HA -0.189 4.129 4.320 -0.002 0.000 0.228 403 K C 2.417 179.011 176.600 -0.011 0.000 1.050 403 K CA 2.794 59.088 56.287 0.012 0.000 0.980 403 K CB -0.795 31.717 32.500 0.019 0.000 0.738 403 K HN 0.256 nan 8.250 nan 0.000 0.451 404 G N -1.275 107.505 108.800 -0.033 0.000 2.424 404 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.214 404 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.214 404 G C 1.420 176.283 174.900 -0.062 0.000 1.202 404 G CA 2.109 47.193 45.100 -0.027 0.000 0.793 404 G HN 0.593 nan 8.290 nan 0.000 0.534 405 T N 0.139 114.604 114.554 -0.148 0.000 2.515 405 T HA -0.266 4.082 4.350 -0.002 0.000 0.246 405 T C 0.898 175.463 174.700 -0.226 0.000 1.268 405 T CA 2.402 64.324 62.100 -0.297 0.000 1.136 405 T CB -0.768 67.654 68.868 -0.744 0.000 0.847 405 T HN 1.040 nan 8.240 nan 0.000 0.442 406 H N -1.857 117.254 119.070 0.068 0.000 2.904 406 H HA 0.581 5.135 4.556 -0.002 0.000 0.290 406 H C -0.857 174.526 175.328 0.092 0.000 1.437 406 H CA -0.785 55.308 56.048 0.076 0.000 1.147 406 H CB 0.155 29.957 29.762 0.067 0.000 1.824 406 H HN 0.486 nan 8.280 nan 0.000 0.505 407 L N 1.430 122.812 121.223 0.265 0.000 2.578 407 L HA 0.212 4.550 4.340 -0.002 0.000 0.279 407 L C -0.031 176.975 176.870 0.227 0.000 1.227 407 L CA 0.605 55.559 54.840 0.189 0.000 0.900 407 L CB 0.365 42.493 42.059 0.114 0.000 1.144 407 L HN 0.741 nan 8.230 nan 0.000 0.496 408 S N 4.555 120.384 115.700 0.215 0.000 2.648 408 S HA 0.822 5.291 4.470 -0.002 0.000 0.305 408 S C -0.979 173.749 174.600 0.215 0.000 1.094 408 S CA -0.794 57.554 58.200 0.247 0.000 0.983 408 S CB 1.672 65.057 63.200 0.310 0.000 1.101 408 S HN 0.583 nan 8.310 nan 0.000 0.514 409 L N 2.293 123.622 121.223 0.178 0.000 2.505 409 L HA 0.801 5.139 4.340 -0.002 0.000 0.259 409 L C -2.199 174.759 176.870 0.147 0.000 0.952 409 L CA -0.417 54.523 54.840 0.167 0.000 0.840 409 L CB 1.589 43.539 42.059 -0.183 0.000 1.358 409 L HN 0.722 nan 8.230 nan 0.000 0.409 410 F N 3.122 123.132 119.950 0.100 0.000 2.626 410 F HA 0.572 5.097 4.527 -0.002 0.000 0.311 410 F C -0.506 175.460 175.800 0.278 0.000 1.088 410 F CA -0.692 57.415 58.000 0.178 0.000 0.949 410 F CB 1.779 40.820 39.000 0.068 0.000 1.322 410 F HN 0.433 nan 8.300 nan 0.000 0.461 411 F N 1.232 121.415 119.950 0.388 0.000 2.461 411 F HA 0.870 5.396 4.527 -0.002 0.000 0.337 411 F C -0.937 175.040 175.800 0.296 0.000 1.079 411 F CA -1.148 57.064 58.000 0.353 0.000 1.032 411 F CB 1.452 40.707 39.000 0.425 0.000 1.327 411 F HN 0.309 nan 8.300 nan 0.000 0.491 412 V N 3.580 122.999 119.914 -0.824 0.000 3.022 412 V HA 0.331 4.450 4.120 -0.002 0.000 0.272 412 V C -1.916 173.781 176.094 -0.662 0.000 1.584 412 V CA -0.871 61.121 62.300 -0.513 0.000 0.974 412 V CB 1.954 33.689 31.823 -0.147 0.000 1.219 412 V HN 0.626 nan 8.190 nan 0.000 0.450 413 I N 6.108 126.458 120.570 -0.366 0.000 2.362 413 I HA 0.466 4.634 4.170 -0.002 0.000 0.289 413 I C 0.447 176.506 176.117 -0.098 0.000 0.994 413 I CA -0.193 60.975 61.300 -0.220 0.000 1.158 413 I CB 1.378 39.335 38.000 -0.072 0.000 1.315 413 I HN 0.656 nan 8.210 nan 0.000 0.451 414 M N 5.557 125.121 119.600 -0.060 0.000 2.278 414 M HA 0.463 4.941 4.480 -0.002 0.000 0.227 414 M C 0.417 176.704 176.300 -0.022 0.000 1.138 414 M CA -0.567 54.712 55.300 -0.036 0.000 1.014 414 M CB 0.744 33.333 32.600 -0.018 0.000 1.289 414 M HN 0.472 nan 8.290 nan 0.000 0.567 415 R N -0.142 120.338 120.500 -0.034 0.000 2.445 415 R HA 0.723 5.062 4.340 -0.002 0.000 0.308 415 R C -0.546 175.747 176.300 -0.012 0.000 0.961 415 R CA -0.715 55.353 56.100 -0.054 0.000 0.862 415 R CB 1.057 31.303 30.300 -0.090 0.000 1.144 415 R HN 0.726 nan 8.270 nan 0.000 0.447 416 G N 0.906 109.711 108.800 0.008 0.000 2.601 416 G HA2 0.229 4.188 3.960 -0.002 0.000 0.317 416 G HA3 0.229 4.188 3.960 -0.002 0.000 0.317 416 G C -0.103 174.757 174.900 -0.067 0.000 1.246 416 G CA -0.633 44.478 45.100 0.017 0.000 1.012 416 G HN 0.651 nan 8.290 nan 0.000 0.494 417 E N -0.781 119.321 120.200 -0.164 0.000 2.276 417 E HA 0.037 4.386 4.350 -0.002 0.000 0.193 417 E C 1.365 177.667 176.600 -0.496 0.000 0.983 417 E CA 0.799 56.965 56.400 -0.390 0.000 0.861 417 E CB 0.170 29.512 29.700 -0.597 0.000 0.817 417 E HN 0.634 nan 8.360 nan 0.000 0.485 418 Y N 0.380 120.719 120.300 0.065 0.000 2.449 418 Y HA 0.084 4.633 4.550 -0.002 0.000 0.254 418 Y C 1.744 177.694 175.900 0.084 0.000 1.140 418 Y CA -0.038 58.126 58.100 0.106 0.000 1.272 418 Y CB 0.174 38.756 38.460 0.204 0.000 1.114 418 Y HN -0.035 nan 8.280 nan 0.000 0.525 419 D N 1.042 121.535 120.400 0.154 0.000 2.292 419 D HA -0.266 4.373 4.640 -0.002 0.000 0.205 419 D C 2.115 178.577 176.300 0.269 0.000 0.994 419 D CA 1.357 55.474 54.000 0.195 0.000 0.897 419 D CB 0.128 40.993 40.800 0.107 0.000 0.907 419 D HN 0.341 nan 8.370 nan 0.000 0.467 420 A N -0.148 122.763 122.820 0.152 0.000 1.855 420 A HA -0.072 4.246 4.320 -0.002 0.000 0.215 420 A C 2.331 180.053 177.584 0.230 0.000 1.191 420 A CA 1.095 53.222 52.037 0.149 0.000 0.613 420 A CB -0.809 18.228 19.000 0.061 0.000 0.829 420 A HN 0.345 nan 8.150 nan 0.000 0.442 421 L N -0.319 121.009 121.223 0.174 0.000 2.127 421 L HA -0.105 4.234 4.340 -0.002 0.000 0.211 421 L C 0.297 177.243 176.870 0.126 0.000 1.089 421 L CA -0.138 54.786 54.840 0.141 0.000 0.757 421 L CB -0.918 41.208 42.059 0.112 0.000 0.899 421 L HN 0.232 nan 8.230 nan 0.000 0.434 422 L N 0.401 121.678 121.223 0.090 0.000 2.554 422 L HA -0.005 4.333 4.340 -0.002 0.000 0.293 422 L C -2.028 174.679 176.870 -0.271 0.000 1.252 422 L CA -0.741 53.985 54.840 -0.190 0.000 0.862 422 L CB -0.841 40.797 42.059 -0.701 0.000 1.113 422 L HN -0.174 nan 8.230 nan 0.000 0.510 423 P HA 0.212 nan 4.420 nan 0.000 0.286 423 P C -1.435 175.568 177.300 -0.496 0.000 1.269 423 P CA -0.326 62.643 63.100 -0.219 0.000 0.787 423 P CB 0.573 32.244 31.700 -0.048 0.000 0.920 424 W N 4.525 125.957 121.300 0.220 0.000 2.781 424 W HA 0.494 5.153 4.660 -0.001 0.000 0.345 424 W C -1.559 175.065 176.519 0.174 0.000 1.085 424 W CA -1.324 56.165 57.345 0.241 0.000 1.198 424 W CB -0.069 29.514 29.460 0.205 0.000 1.423 424 W HN 0.311 nan 8.180 nan 0.000 0.532 425 P HA 0.252 nan 4.420 nan 0.000 0.318 425 P C -0.671 176.901 177.300 0.452 0.000 1.309 425 P CA -0.325 63.114 63.100 0.565 0.000 0.736 425 P CB 0.680 32.652 31.700 0.453 0.000 1.440 426 F N 0.269 120.433 119.950 0.357 0.000 2.435 426 F HA 0.204 4.729 4.527 -0.002 0.000 0.316 426 F C 0.860 176.596 175.800 -0.107 0.000 1.220 426 F CA -0.123 57.946 58.000 0.115 0.000 1.241 426 F CB 0.576 39.807 39.000 0.385 0.000 1.234 426 F HN 0.305 nan 8.300 nan 0.000 0.569 427 K N 2.832 122.687 120.400 -0.908 0.000 2.429 427 K HA 0.198 4.517 4.320 -0.002 0.000 0.286 427 K C -1.916 174.165 176.600 -0.864 0.000 1.592 427 K CA -0.845 55.020 56.287 -0.703 0.000 0.894 427 K CB 0.169 32.444 32.500 -0.374 0.000 1.417 427 K HN 0.463 nan 8.250 nan 0.000 0.457 428 Q N 2.064 121.255 119.800 -1.016 0.000 2.391 428 Q HA 0.234 4.573 4.340 -0.002 0.000 0.279 428 Q C -1.088 174.666 176.000 -0.410 0.000 1.028 428 Q CA -0.931 54.455 55.803 -0.694 0.000 0.836 428 Q CB 2.728 30.977 28.738 -0.815 0.000 1.414 428 Q HN 0.594 nan 8.270 nan 0.000 0.397 429 K N -0.632 119.619 120.400 -0.248 0.000 2.344 429 K HA 0.323 4.642 4.320 -0.002 0.000 0.260 429 K C 0.110 176.604 176.600 -0.176 0.000 0.988 429 K CA -0.239 55.951 56.287 -0.162 0.000 0.909 429 K CB 0.392 32.825 32.500 -0.112 0.000 0.968 429 K HN 0.375 nan 8.250 nan 0.000 0.505 430 V N -1.776 118.020 119.914 -0.198 0.000 2.881 430 V HA 0.151 4.270 4.120 -0.002 0.000 0.254 430 V C -0.754 175.212 176.094 -0.214 0.000 0.880 430 V CA -0.799 61.351 62.300 -0.251 0.000 0.926 430 V CB 0.869 32.388 31.823 -0.507 0.000 1.033 430 V HN 0.796 nan 8.190 nan 0.000 0.501 431 T N 6.523 121.023 114.554 -0.091 0.000 4.313 431 T HA 0.314 4.662 4.350 -0.002 0.000 0.272 431 T C 0.571 175.285 174.700 0.024 0.000 1.298 431 T CA -0.081 61.990 62.100 -0.049 0.000 1.124 431 T CB -0.729 68.134 68.868 -0.009 0.000 1.352 431 T HN 0.874 nan 8.240 nan 0.000 1.013 432 L N 1.323 122.562 121.223 0.027 0.000 2.462 432 L HA 0.570 4.908 4.340 -0.002 0.000 0.272 432 L C -0.106 176.899 176.870 0.223 0.000 1.166 432 L CA -0.251 54.654 54.840 0.109 0.000 0.880 432 L CB -0.080 42.055 42.059 0.128 0.000 1.142 432 L HN 0.394 nan 8.230 nan 0.000 0.473 433 M N 4.066 123.742 119.600 0.125 0.000 2.421 433 M HA 0.411 4.889 4.480 -0.002 0.000 0.287 433 M C -1.699 174.587 176.300 -0.023 0.000 1.183 433 M CA -0.857 54.575 55.300 0.220 0.000 0.916 433 M CB 2.345 35.078 32.600 0.221 0.000 1.701 433 M HN 0.549 nan 8.290 nan 0.000 0.470 434 L N 4.160 125.343 121.223 -0.067 0.000 2.313 434 L HA 0.310 4.649 4.340 -0.002 0.000 0.282 434 L C 0.015 176.889 176.870 0.008 0.000 1.092 434 L CA -0.012 54.740 54.840 -0.145 0.000 0.831 434 L CB 1.321 43.231 42.059 -0.249 0.000 1.159 434 L HN 0.911 nan 8.230 nan 0.000 0.442 435 M N 3.496 123.082 119.600 -0.024 0.000 1.664 435 M HA 0.141 4.619 4.480 -0.002 0.000 0.122 435 M C 0.160 176.610 176.300 0.250 0.000 1.115 435 M CA 0.431 55.682 55.300 -0.081 0.000 0.619 435 M CB -0.200 32.297 32.600 -0.171 0.000 0.866 435 M HN 0.469 nan 8.290 nan 0.000 0.335 436 D N 0.082 120.585 120.400 0.172 0.000 2.266 436 D HA 0.079 4.717 4.640 -0.002 0.000 0.218 436 D C -1.063 175.252 176.300 0.026 0.000 1.311 436 D CA -0.108 54.029 54.000 0.227 0.000 0.918 436 D CB 0.552 41.520 40.800 0.282 0.000 1.530 436 D HN 0.576 nan 8.370 nan 0.000 0.514 437 Q N 2.023 121.804 119.800 -0.032 0.000 2.620 437 Q HA 0.426 4.764 4.340 -0.002 0.000 0.333 437 Q C 0.605 176.561 176.000 -0.074 0.000 1.017 437 Q CA -0.548 55.203 55.803 -0.086 0.000 0.962 437 Q CB 0.813 29.483 28.738 -0.115 0.000 1.297 437 Q HN 0.357 nan 8.270 nan 0.000 0.419 438 G N 1.453 110.196 108.800 -0.095 0.000 2.726 438 G HA2 0.015 3.973 3.960 -0.002 0.000 0.221 438 G HA3 0.015 3.973 3.960 -0.002 0.000 0.221 438 G C 0.796 175.648 174.900 -0.080 0.000 1.327 438 G CA 0.665 45.698 45.100 -0.111 0.000 0.884 438 G HN 0.613 nan 8.290 nan 0.000 0.581 439 S N -2.304 113.351 115.700 -0.075 0.000 4.028 439 S HA 0.147 4.615 4.470 -0.002 0.000 0.098 439 S C 0.398 174.968 174.600 -0.049 0.000 0.840 439 S CA 0.690 58.858 58.200 -0.054 0.000 1.167 439 S CB -0.568 62.602 63.200 -0.052 0.000 0.849 439 S HN 0.376 nan 8.310 nan 0.000 0.732 440 S N 1.250 116.918 115.700 -0.053 0.000 2.615 440 S HA 0.286 4.755 4.470 -0.002 0.000 0.277 440 S C 0.128 174.703 174.600 -0.041 0.000 1.068 440 S CA -0.206 57.965 58.200 -0.049 0.000 1.315 440 S CB 0.409 63.571 63.200 -0.064 0.000 1.193 440 S HN 0.572 nan 8.310 nan 0.000 0.656 441 R N 0.960 121.454 120.500 -0.010 0.000 3.205 441 R HA -0.154 4.184 4.340 -0.002 0.000 0.249 441 R C -0.220 175.977 176.300 -0.172 0.000 0.937 441 R CA 0.319 56.453 56.100 0.058 0.000 0.641 441 R CB -1.796 28.569 30.300 0.107 0.000 1.114 441 R HN 0.036 nan 8.270 nan 0.000 0.451 442 R N 1.959 122.400 120.500 -0.097 0.000 3.311 442 R HA 0.083 4.421 4.340 -0.002 0.000 0.332 442 R C -0.107 176.231 176.300 0.063 0.000 1.317 442 R CA -0.382 55.654 56.100 -0.106 0.000 1.192 442 R CB 0.050 30.329 30.300 -0.035 0.000 1.454 442 R HN 0.459 nan 8.270 nan 0.000 0.605 443 H N -0.218 118.988 119.070 0.225 0.000 3.017 443 H HA 0.054 4.609 4.556 -0.002 0.000 0.276 443 H C 0.028 175.438 175.328 0.137 0.000 1.062 443 H CA -0.461 55.761 56.048 0.290 0.000 1.486 443 H CB 0.571 30.461 29.762 0.213 0.000 1.507 443 H HN 0.128 nan 8.280 nan 0.000 0.508 444 L N 3.605 124.929 121.223 0.169 0.000 2.543 444 L HA 0.160 4.499 4.340 -0.002 0.000 0.285 444 L C 0.633 177.664 176.870 0.268 0.000 1.236 444 L CA 0.995 55.907 54.840 0.120 0.000 0.871 444 L CB 0.283 42.371 42.059 0.048 0.000 1.121 444 L HN 1.019 nan 8.230 nan 0.000 0.501 445 G N 2.423 111.288 108.800 0.107 0.000 2.559 445 G HA2 0.485 4.444 3.960 -0.002 0.000 0.291 445 G HA3 0.485 4.444 3.960 -0.002 0.000 0.291 445 G C -2.300 172.515 174.900 -0.142 0.000 1.424 445 G CA -0.226 44.967 45.100 0.156 0.000 0.786 445 G HN 0.692 nan 8.290 nan 0.000 0.485 446 D N -1.632 118.705 120.400 -0.106 0.000 2.766 446 D HA 0.629 5.268 4.640 -0.002 0.000 0.244 446 D C -0.555 175.626 176.300 -0.198 0.000 1.198 446 D CA 0.467 54.346 54.000 -0.201 0.000 0.739 446 D CB 1.271 41.855 40.800 -0.360 0.000 1.379 446 D HN 1.117 nan 8.370 nan 0.000 0.437 447 A N 1.207 123.905 122.820 -0.204 0.000 2.485 447 A HA 1.005 5.324 4.320 -0.002 0.000 0.292 447 A C -1.107 176.369 177.584 -0.180 0.000 1.147 447 A CA -0.698 51.168 52.037 -0.285 0.000 0.750 447 A CB 0.854 19.752 19.000 -0.169 0.000 1.331 447 A HN 0.835 nan 8.150 nan 0.000 0.419 448 F N -1.552 118.354 119.950 -0.073 0.000 3.129 448 F HA 0.771 5.297 4.527 -0.002 0.000 0.326 448 F C -0.898 174.823 175.800 -0.131 0.000 1.202 448 F CA -1.396 56.555 58.000 -0.081 0.000 0.929 448 F CB 1.154 40.128 39.000 -0.044 0.000 1.473 448 F HN 0.306 nan 8.300 nan 0.000 0.512 449 K N 0.762 121.289 120.400 0.212 0.000 2.259 449 K HA 0.461 4.780 4.320 -0.002 0.000 0.252 449 K C -2.971 173.423 176.600 -0.343 0.000 0.936 449 K CA -1.861 54.381 56.287 -0.075 0.000 0.810 449 K CB 2.146 34.585 32.500 -0.102 0.000 1.143 449 K HN 0.245 nan 8.250 nan 0.000 0.427 450 P HA 0.095 nan 4.420 nan 0.000 0.276 450 P C -1.161 175.913 177.300 -0.377 0.000 1.264 450 P CA -0.098 62.461 63.100 -0.900 0.000 0.769 450 P CB 0.402 31.448 31.700 -1.090 0.000 0.840 451 D N 6.870 127.164 120.400 -0.177 0.000 2.411 451 D HA 0.069 4.707 4.640 -0.002 0.000 0.225 451 D C -1.309 175.039 176.300 0.080 0.000 1.156 451 D CA -1.571 52.407 54.000 -0.036 0.000 0.874 451 D CB 0.770 41.557 40.800 -0.021 0.000 1.034 451 D HN 0.235 nan 8.370 nan 0.000 0.502 452 P HA -0.299 nan 4.420 nan 0.000 0.217 452 P C 1.261 178.632 177.300 0.119 0.000 1.158 452 P CA 1.256 64.428 63.100 0.120 0.000 0.887 452 P CB 0.421 32.169 31.700 0.079 0.000 0.792 453 N N 0.250 118.997 118.700 0.078 0.000 2.020 453 N HA -0.150 4.588 4.740 -0.002 0.000 0.200 453 N C 0.547 176.106 175.510 0.081 0.000 1.054 453 N CA 1.567 54.657 53.050 0.067 0.000 0.874 453 N CB -0.994 37.519 38.487 0.044 0.000 1.075 453 N HN -0.017 nan 8.380 nan 0.000 0.446 454 S N -0.203 115.549 115.700 0.086 0.000 2.498 454 S HA 0.126 4.594 4.470 -0.002 0.000 0.281 454 S C -0.547 174.126 174.600 0.123 0.000 1.265 454 S CA -0.392 57.861 58.200 0.089 0.000 1.071 454 S CB -0.343 62.905 63.200 0.080 0.000 0.894 454 S HN 0.459 nan 8.310 nan 0.000 0.491 455 S N 4.265 120.018 115.700 0.089 0.000 2.507 455 S HA 0.260 4.729 4.470 -0.002 0.000 0.299 455 S C 0.652 175.281 174.600 0.048 0.000 1.214 455 S CA -0.203 58.046 58.200 0.082 0.000 1.137 455 S CB 0.822 64.052 63.200 0.051 0.000 1.009 455 S HN 0.706 nan 8.310 nan 0.000 0.512 456 S N 1.685 117.413 115.700 0.047 0.000 2.284 456 S HA 0.200 4.668 4.470 -0.002 0.000 0.213 456 S C -0.316 174.081 174.600 -0.338 0.000 0.861 456 S CA -0.377 57.730 58.200 -0.156 0.000 1.663 456 S CB -0.338 62.714 63.200 -0.247 0.000 1.253 456 S HN 0.597 nan 8.310 nan 0.000 0.584 457 F N 2.037 122.122 119.950 0.224 0.000 2.856 457 F HA 0.505 5.031 4.527 -0.002 0.000 0.338 457 F C 0.362 176.420 175.800 0.430 0.000 1.100 457 F CA -0.430 57.782 58.000 0.354 0.000 1.150 457 F CB 0.571 39.827 39.000 0.426 0.000 1.101 457 F HN -0.027 nan 8.300 nan 0.000 0.548 458 K N 1.959 122.606 120.400 0.411 0.000 2.185 458 K HA 0.102 4.420 4.320 -0.002 0.000 0.271 458 K C 0.641 177.329 176.600 0.148 0.000 1.013 458 K CA -0.621 55.875 56.287 0.348 0.000 0.943 458 K CB 0.622 33.241 32.500 0.199 0.000 0.998 458 K HN -0.276 nan 8.250 nan 0.000 0.468 459 K N 4.713 125.104 120.400 -0.016 0.000 2.427 459 K HA -0.075 4.244 4.320 -0.002 0.000 0.262 459 K C -2.380 173.877 176.600 -0.572 0.000 1.094 459 K CA -0.242 55.470 56.287 -0.959 0.000 1.184 459 K CB -0.198 31.752 32.500 -0.918 0.000 0.796 459 K HN 0.407 nan 8.250 nan 0.000 0.491 460 P HA -0.064 nan 4.420 nan 0.000 0.264 460 P C 0.495 177.649 177.300 -0.243 0.000 1.179 460 P CA 0.160 63.064 63.100 -0.327 0.000 0.763 460 P CB 0.674 32.192 31.700 -0.305 0.000 0.806 461 T N 0.305 114.766 114.554 -0.155 0.000 3.156 461 T HA 0.202 4.550 4.350 -0.002 0.000 0.236 461 T C 1.382 176.023 174.700 -0.098 0.000 0.978 461 T CA 1.093 63.123 62.100 -0.117 0.000 1.240 461 T CB -0.813 68.005 68.868 -0.083 0.000 0.951 461 T HN 0.306 nan 8.240 nan 0.000 0.420 462 G N 0.355 109.105 108.800 -0.084 0.000 2.830 462 G HA2 0.193 4.151 3.960 -0.002 0.000 0.172 462 G HA3 0.193 4.151 3.960 -0.002 0.000 0.172 462 G C 0.969 175.821 174.900 -0.080 0.000 1.782 462 G CA 0.921 45.977 45.100 -0.073 0.000 0.900 462 G HN 0.540 nan 8.290 nan 0.000 0.389 463 E N -1.639 118.516 120.200 -0.076 0.000 2.536 463 E HA 0.304 4.653 4.350 -0.002 0.000 0.220 463 E C 0.098 176.655 176.600 -0.071 0.000 0.876 463 E CA -0.002 56.353 56.400 -0.076 0.000 1.190 463 E CB 0.446 30.099 29.700 -0.078 0.000 1.191 463 E HN 0.368 nan 8.360 nan 0.000 0.557 464 M N 0.871 120.432 119.600 -0.065 0.000 2.307 464 M HA 0.353 4.831 4.480 -0.002 0.000 0.279 464 M C -1.082 175.194 176.300 -0.040 0.000 1.080 464 M CA -0.794 54.477 55.300 -0.047 0.000 0.964 464 M CB 1.720 34.306 32.600 -0.023 0.000 1.825 464 M HN -0.198 nan 8.290 nan 0.000 0.489 465 N N 1.917 120.584 118.700 -0.056 0.000 2.431 465 N HA 0.514 5.253 4.740 -0.002 0.000 0.289 465 N C -0.059 175.423 175.510 -0.048 0.000 1.277 465 N CA -0.433 52.582 53.050 -0.059 0.000 0.972 465 N CB 0.809 39.248 38.487 -0.079 0.000 1.143 465 N HN 0.680 nan 8.380 nan 0.000 0.578 466 I N 1.494 122.031 120.570 -0.054 0.000 2.933 466 I HA -0.072 4.097 4.170 -0.002 0.000 0.301 466 I C 0.739 176.829 176.117 -0.045 0.000 1.163 466 I CA -0.088 61.188 61.300 -0.039 0.000 1.629 466 I CB -0.967 37.015 38.000 -0.030 0.000 1.530 466 I HN 0.357 nan 8.210 nan 0.000 0.755 467 A N 5.082 127.887 122.820 -0.026 0.000 2.500 467 A HA -0.041 4.278 4.320 -0.002 0.000 0.286 467 A C 0.826 178.521 177.584 0.184 0.000 1.170 467 A CA 0.581 52.624 52.037 0.011 0.000 0.951 467 A CB -0.337 18.617 19.000 -0.076 0.000 0.965 467 A HN 0.703 nan 8.150 nan 0.000 0.551 468 S N 1.761 117.566 115.700 0.174 0.000 2.584 468 S HA 0.734 5.203 4.470 -0.002 0.000 0.273 468 S C 0.479 175.435 174.600 0.593 0.000 1.311 468 S CA 0.354 58.749 58.200 0.325 0.000 1.034 468 S CB 0.870 64.100 63.200 0.049 0.000 0.939 468 S HN 1.834 nan 8.310 nan 0.000 0.513 469 G N 0.461 109.510 108.800 0.414 0.000 2.441 469 G HA2 0.356 4.315 3.960 -0.002 0.000 0.294 469 G HA3 0.356 4.315 3.960 -0.002 0.000 0.294 469 G C -0.926 173.830 174.900 -0.240 0.000 1.393 469 G CA -0.191 44.952 45.100 0.073 0.000 0.796 469 G HN 1.220 nan 8.290 nan 0.000 0.494 470 C N 0.593 119.778 119.300 -0.191 0.000 2.116 470 C HA 0.605 5.064 4.460 -0.002 0.000 0.367 470 C C -0.692 174.143 174.990 -0.258 0.000 1.039 470 C CA -1.840 57.106 59.018 -0.119 0.000 1.465 470 C CB -0.098 27.626 27.740 -0.026 0.000 1.783 470 C HN 0.489 nan 8.230 nan 0.000 0.470 471 P HA -0.217 nan 4.420 nan 0.000 0.222 471 P C 0.619 177.952 177.300 0.056 0.000 0.846 471 P CA 1.175 64.183 63.100 -0.153 0.000 1.068 471 P CB -0.088 31.616 31.700 0.007 0.000 0.669 472 V N 0.361 120.341 119.914 0.108 0.000 2.555 472 V HA -0.103 4.015 4.120 -0.002 0.000 0.299 472 V C 0.649 176.798 176.094 0.091 0.000 1.012 472 V CA 1.213 63.621 62.300 0.180 0.000 1.180 472 V CB -1.476 30.441 31.823 0.155 0.000 0.887 472 V HN 0.181 nan 8.190 nan 0.000 0.476 473 F N 3.566 123.500 119.950 -0.026 0.000 3.309 473 F HA 0.451 4.976 4.527 -0.003 0.000 0.220 473 F C 0.238 175.961 175.800 -0.128 0.000 1.538 473 F CA -0.634 57.317 58.000 -0.082 0.000 0.995 473 F CB 1.101 40.061 39.000 -0.067 0.000 1.917 473 F HN 0.038 nan 8.300 nan 0.000 0.291 474 V N 3.042 123.223 119.914 0.446 0.000 2.458 474 V HA 0.264 4.383 4.120 -0.002 0.000 0.287 474 V C 0.102 176.212 176.094 0.027 0.000 1.009 474 V CA -0.054 62.310 62.300 0.107 0.000 1.091 474 V CB -0.081 31.720 31.823 -0.036 0.000 0.960 474 V HN 0.526 nan 8.190 nan 0.000 0.476 475 A N 5.931 128.702 122.820 -0.082 0.000 2.347 475 A HA 0.371 4.690 4.320 -0.002 0.000 0.287 475 A C 1.181 178.814 177.584 0.081 0.000 1.199 475 A CA -0.447 51.546 52.037 -0.074 0.000 0.851 475 A CB 0.339 19.163 19.000 -0.293 0.000 1.118 475 A HN 0.888 nan 8.150 nan 0.000 0.525 476 Q N 1.286 121.203 119.800 0.195 0.000 2.431 476 Q HA -0.360 3.979 4.340 -0.002 0.000 0.367 476 Q C 2.002 178.066 176.000 0.107 0.000 0.892 476 Q CA 2.776 58.676 55.803 0.161 0.000 0.960 476 Q CB -1.513 27.324 28.738 0.165 0.000 1.038 476 Q HN 0.999 nan 8.270 nan 0.000 0.694 477 T N 0.702 115.313 114.554 0.095 0.000 2.649 477 T HA -0.213 4.135 4.350 -0.002 0.000 0.268 477 T C 1.894 176.631 174.700 0.061 0.000 1.036 477 T CA 3.279 65.420 62.100 0.069 0.000 1.157 477 T CB -0.632 68.273 68.868 0.063 0.000 0.861 477 T HN 0.381 nan 8.240 nan 0.000 0.445 478 V N 0.754 120.703 119.914 0.058 0.000 2.392 478 V HA -0.052 4.067 4.120 -0.002 0.000 0.249 478 V C 2.418 178.580 176.094 0.114 0.000 1.059 478 V CA 2.149 64.492 62.300 0.072 0.000 1.051 478 V CB -1.177 30.668 31.823 0.038 0.000 0.658 478 V HN 0.551 nan 8.190 nan 0.000 0.455 479 L N 0.849 122.109 121.223 0.061 0.000 2.068 479 L HA 0.093 4.432 4.340 -0.002 0.000 0.204 479 L C 2.430 179.315 176.870 0.025 0.000 1.076 479 L CA 2.063 56.932 54.840 0.048 0.000 0.753 479 L CB -1.032 41.024 42.059 -0.005 0.000 0.910 479 L HN 0.392 nan 8.230 nan 0.000 0.439 480 E N -0.212 119.989 120.200 0.001 0.000 2.107 480 E HA -0.108 4.241 4.350 -0.002 0.000 0.191 480 E C 0.090 176.677 176.600 -0.021 0.000 0.982 480 E CA 0.980 57.348 56.400 -0.053 0.000 0.809 480 E CB -0.049 29.662 29.700 0.018 0.000 0.756 480 E HN 0.526 nan 8.360 nan 0.000 0.459 481 N N 0.323 119.036 118.700 0.022 0.000 3.228 481 N HA 0.256 4.995 4.740 -0.002 0.000 0.289 481 N C -0.443 175.087 175.510 0.032 0.000 1.419 481 N CA -0.143 52.919 53.050 0.020 0.000 1.088 481 N CB 1.558 40.060 38.487 0.026 0.000 1.357 481 N HN 0.120 nan 8.380 nan 0.000 0.504 482 G N -1.042 107.772 108.800 0.023 0.000 2.793 482 G HA2 0.284 4.242 3.960 -0.002 0.000 0.248 482 G HA3 0.284 4.242 3.960 -0.002 0.000 0.248 482 G C -0.303 174.540 174.900 -0.094 0.000 1.198 482 G CA -0.477 44.621 45.100 -0.004 0.000 0.865 482 G HN 0.167 nan 8.290 nan 0.000 0.534 483 T N -2.172 112.223 114.554 -0.265 0.000 3.296 483 T HA 0.356 4.704 4.350 -0.002 0.000 0.285 483 T C 0.422 174.898 174.700 -0.374 0.000 1.014 483 T CA -0.091 61.830 62.100 -0.298 0.000 0.920 483 T CB -0.167 68.512 68.868 -0.315 0.000 1.143 483 T HN 0.300 nan 8.240 nan 0.000 0.522 484 Y N 1.018 121.302 120.300 -0.026 0.000 2.479 484 Y HA 0.515 5.064 4.550 -0.002 0.000 0.283 484 Y C 1.056 176.937 175.900 -0.031 0.000 1.109 484 Y CA -0.968 57.121 58.100 -0.019 0.000 1.239 484 Y CB 0.327 38.776 38.460 -0.018 0.000 1.108 484 Y HN 0.288 nan 8.280 nan 0.000 0.548 485 I N 1.751 122.352 120.570 0.053 0.000 2.365 485 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 485 I C -0.363 175.750 176.117 -0.006 0.000 1.004 485 I CA -0.408 60.876 61.300 -0.028 0.000 1.311 485 I CB 1.071 38.944 38.000 -0.212 0.000 1.401 485 I HN -0.099 nan 8.210 nan 0.000 0.491 486 K N 4.859 125.283 120.400 0.040 0.000 2.482 486 K HA 0.209 4.528 4.320 -0.002 0.000 0.251 486 K C -1.124 175.514 176.600 0.063 0.000 0.936 486 K CA -0.776 55.539 56.287 0.048 0.000 0.791 486 K CB 1.900 34.440 32.500 0.067 0.000 1.213 486 K HN 0.544 nan 8.250 nan 0.000 0.428 487 D N 2.314 122.739 120.400 0.041 0.000 2.686 487 D HA -0.200 4.438 4.640 -0.002 0.000 0.235 487 D C -0.439 175.888 176.300 0.046 0.000 1.160 487 D CA 1.359 55.385 54.000 0.043 0.000 0.645 487 D CB -0.973 39.859 40.800 0.053 0.000 1.039 487 D HN 0.845 nan 8.370 nan 0.000 0.423 488 D N -0.893 119.532 120.400 0.042 0.000 2.735 488 D HA -0.209 4.429 4.640 -0.002 0.000 0.235 488 D C -1.017 175.329 176.300 0.076 0.000 1.175 488 D CA 1.728 55.770 54.000 0.069 0.000 0.683 488 D CB -0.602 40.244 40.800 0.077 0.000 1.008 488 D HN 0.392 nan 8.370 nan 0.000 0.416 489 T N -0.161 114.431 114.554 0.064 0.000 2.886 489 T HA 0.655 5.004 4.350 -0.002 0.000 0.330 489 T C -0.591 174.153 174.700 0.074 0.000 1.488 489 T CA -0.483 61.638 62.100 0.034 0.000 1.054 489 T CB 1.380 70.249 68.868 0.001 0.000 1.348 489 T HN 0.381 nan 8.240 nan 0.000 0.489 490 I N -1.333 119.244 120.570 0.012 0.000 2.918 490 I HA 0.863 5.032 4.170 -0.002 0.000 0.301 490 I C -1.938 174.211 176.117 0.053 0.000 1.312 490 I CA -1.168 60.221 61.300 0.148 0.000 1.007 490 I CB 1.236 39.283 38.000 0.079 0.000 1.281 490 I HN 0.451 nan 8.210 nan 0.000 0.440 491 F N 4.405 124.315 119.950 -0.067 0.000 2.495 491 F HA 0.740 5.266 4.527 -0.002 0.000 0.327 491 F C -0.038 175.678 175.800 -0.140 0.000 1.103 491 F CA -1.007 56.941 58.000 -0.086 0.000 0.949 491 F CB 1.638 40.608 39.000 -0.050 0.000 1.142 491 F HN 0.375 nan 8.300 nan 0.000 0.457 492 I N 2.163 122.732 120.570 -0.002 0.000 2.562 492 I HA 0.431 4.600 4.170 -0.002 0.000 0.301 492 I C -0.782 175.326 176.117 -0.015 0.000 1.003 492 I CA -0.931 60.308 61.300 -0.102 0.000 1.127 492 I CB 2.214 40.038 38.000 -0.293 0.000 1.304 492 I HN 0.521 nan 8.210 nan 0.000 0.446 493 K N 5.672 126.052 120.400 -0.034 0.000 2.613 493 K HA 0.459 4.777 4.320 -0.002 0.000 0.248 493 K C -1.373 175.243 176.600 0.026 0.000 0.959 493 K CA -0.552 55.731 56.287 -0.006 0.000 0.855 493 K CB 1.529 34.020 32.500 -0.015 0.000 1.143 493 K HN 0.392 nan 8.250 nan 0.000 0.437 494 V N 2.496 122.439 119.914 0.048 0.000 2.481 494 V HA 0.575 4.694 4.120 -0.002 0.000 0.286 494 V C -0.054 176.144 176.094 0.174 0.000 1.042 494 V CA -0.791 61.597 62.300 0.148 0.000 0.928 494 V CB 1.240 33.259 31.823 0.328 0.000 0.986 494 V HN 0.514 nan 8.190 nan 0.000 0.462 495 I N 5.108 125.754 120.570 0.127 0.000 2.464 495 I HA 0.406 4.575 4.170 -0.002 0.000 0.277 495 I C 0.064 176.225 176.117 0.072 0.000 1.040 495 I CA -0.385 60.984 61.300 0.114 0.000 1.153 495 I CB 1.060 39.096 38.000 0.059 0.000 1.274 495 I HN 0.441 nan 8.210 nan 0.000 0.469 496 V N 4.991 124.993 119.914 0.148 0.000 3.036 496 V HA 0.246 4.364 4.120 -0.002 0.000 0.308 496 V C 0.978 177.091 176.094 0.031 0.000 1.070 496 V CA -0.284 62.062 62.300 0.076 0.000 1.056 496 V CB 1.751 33.692 31.823 0.195 0.000 1.084 496 V HN 0.597 nan 8.190 nan 0.000 0.471 497 D N 0.069 120.442 120.400 -0.044 0.000 2.166 497 D HA 0.179 4.817 4.640 -0.002 0.000 0.295 497 D C 1.325 177.609 176.300 -0.026 0.000 1.145 497 D CA 1.582 55.547 54.000 -0.059 0.000 0.901 497 D CB 0.681 41.401 40.800 -0.133 0.000 0.957 497 D HN 0.853 nan 8.370 nan 0.000 0.301 498 T N -2.779 111.740 114.554 -0.059 0.000 5.841 498 T HA -0.189 4.160 4.350 -0.002 0.000 0.273 498 T C 1.630 176.310 174.700 -0.033 0.000 2.197 498 T CA 1.580 63.666 62.100 -0.024 0.000 3.765 498 T CB -1.919 66.962 68.868 0.022 0.000 0.557 498 T HN 0.258 nan 8.240 nan 0.000 0.363 499 S N 2.534 118.213 115.700 -0.034 0.000 2.378 499 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 499 S C 1.172 175.744 174.600 -0.047 0.000 1.037 499 S CA 2.113 60.293 58.200 -0.033 0.000 1.069 499 S CB -1.123 62.057 63.200 -0.033 0.000 1.006 499 S HN 0.899 nan 8.310 nan 0.000 0.423 500 D N 1.777 122.135 120.400 -0.070 0.000 2.924 500 D HA 0.240 4.878 4.640 -0.002 0.000 0.239 500 D C -0.194 176.044 176.300 -0.102 0.000 1.198 500 D CA -0.075 53.875 54.000 -0.084 0.000 0.958 500 D CB -0.563 40.174 40.800 -0.104 0.000 1.169 500 D HN 0.408 nan 8.370 nan 0.000 0.438 501 L N -0.326 120.855 121.223 -0.071 0.000 2.549 501 L HA 0.327 4.666 4.340 -0.002 0.000 0.260 501 L C -2.759 174.106 176.870 -0.009 0.000 1.109 501 L CA -1.535 53.270 54.840 -0.058 0.000 0.900 501 L CB 1.690 43.703 42.059 -0.077 0.000 1.119 501 L HN -0.261 nan 8.230 nan 0.000 0.471 502 P HA -0.055 nan 4.420 nan 0.000 0.238 502 P C -0.705 176.611 177.300 0.028 0.000 1.090 502 P CA 0.560 63.665 63.100 0.009 0.000 0.944 502 P CB -0.184 31.521 31.700 0.008 0.000 0.881 503 D N 3.889 124.301 120.400 0.021 0.000 2.449 503 D HA 0.059 4.697 4.640 -0.002 0.000 0.236 503 D C -1.559 174.756 176.300 0.024 0.000 1.149 503 D CA -0.847 53.170 54.000 0.028 0.000 0.878 503 D CB -0.376 40.430 40.800 0.010 0.000 1.198 503 D HN 0.163 nan 8.370 nan 0.000 0.446 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.110 63.100 0.017 0.000 0.800 504 P CB 0.000 31.719 31.700 0.032 0.000 0.726