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 3kpr_1_I DATA FIRST_RESID 2 DATA SEQUENCE KTTQXPNSME SNEEEPVHLP cNHSTISGDY IHWYRQLPSQ GPEYVIHGLT DATA SEQUENCE SXNVNNRXXM ASLAIAEDRK SSTLILHRAT LRDAAVYYcI LPLAGGTSYX DATA SEQUENCE GKLTFGQGTI LTVHPNIQNP DPAVYQLRDS KSSDKSVcLF TDFDSQTNVS DATA SEQUENCE QSKDSDVYIT DKTVLDMRSM DFKSNSAVAW SNKSDFAcAN AFNNSIIPED DATA SEQUENCE TFFPS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.024 0.000 0.988 2 K CA 0.000 56.289 56.287 0.003 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -0.318 114.249 114.554 0.020 0.000 2.907 3 T HA 0.791 5.142 4.350 0.000 0.000 0.292 3 T C -0.612 174.101 174.700 0.021 0.000 1.043 3 T CA -0.626 61.492 62.100 0.031 0.000 1.003 3 T CB 1.631 70.507 68.868 0.014 0.000 1.084 3 T HN 0.625 nan 8.240 nan 0.000 0.483 4 T N 0.615 115.178 114.554 0.015 0.000 2.812 4 T HA 0.719 5.069 4.350 0.000 0.000 0.282 4 T C -0.560 174.153 174.700 0.022 0.000 0.990 4 T CA -0.822 61.289 62.100 0.018 0.000 0.960 4 T CB 1.567 70.444 68.868 0.015 0.000 0.948 4 T HN 0.995 nan 8.240 nan 0.000 0.438 8 N N 0.080 118.804 118.700 0.040 0.000 2.084 8 N HA -0.062 4.679 4.740 0.000 0.000 0.190 8 N C 0.421 175.954 175.510 0.037 0.000 1.030 8 N CA 1.492 54.564 53.050 0.037 0.000 0.849 8 N CB 0.283 38.790 38.487 0.034 0.000 1.012 8 N HN 0.605 nan 8.380 nan 0.000 0.423 9 S N -0.959 114.766 115.700 0.041 0.000 2.651 9 S HA 0.647 5.117 4.470 0.000 0.000 0.279 9 S C -0.808 173.819 174.600 0.045 0.000 1.148 9 S CA -0.931 57.295 58.200 0.044 0.000 0.837 9 S CB 2.798 66.025 63.200 0.045 0.000 1.138 9 S HN 0.213 nan 8.310 nan 0.000 0.478 10 M N 1.145 120.772 119.600 0.045 0.000 2.365 10 M HA 0.459 4.939 4.480 0.000 0.000 0.288 10 M C -2.214 174.115 176.300 0.048 0.000 1.152 10 M CA -0.181 55.143 55.300 0.039 0.000 0.948 10 M CB 1.962 34.574 32.600 0.020 0.000 1.729 10 M HN 0.795 nan 8.290 nan 0.000 0.487 11 E N 2.340 122.582 120.200 0.071 0.000 2.202 11 E HA 0.783 5.133 4.350 0.000 0.000 0.272 11 E C -1.194 175.469 176.600 0.104 0.000 0.951 11 E CA -0.471 56.006 56.400 0.129 0.000 0.813 11 E CB 2.089 31.915 29.700 0.210 0.000 1.151 11 E HN 0.745 nan 8.360 nan 0.000 0.398 12 S N 1.608 117.387 115.700 0.132 0.000 2.588 12 S HA 0.451 4.922 4.470 0.000 0.000 0.269 12 S C -0.710 173.975 174.600 0.141 0.000 1.157 12 S CA -1.033 57.225 58.200 0.098 0.000 0.824 12 S CB 1.491 64.705 63.200 0.023 0.000 1.126 12 S HN 0.425 nan 8.310 nan 0.000 0.464 13 N N 0.864 119.618 118.700 0.090 0.000 2.472 13 N HA 0.285 5.025 4.740 0.000 0.000 0.289 13 N C -0.472 175.055 175.510 0.028 0.000 1.156 13 N CA -0.641 52.454 53.050 0.076 0.000 0.940 13 N CB 1.319 39.835 38.487 0.048 0.000 1.200 13 N HN 0.857 nan 8.380 nan 0.000 0.511 14 E N 0.953 121.162 120.200 0.015 0.000 2.418 14 E HA -0.033 4.317 4.350 0.000 0.000 0.261 14 E C -0.369 176.229 176.600 -0.004 0.000 1.070 14 E CA -0.112 56.286 56.400 -0.004 0.000 0.931 14 E CB 0.458 30.148 29.700 -0.016 0.000 0.954 14 E HN 0.492 nan 8.360 nan 0.000 0.439 15 E N -1.009 119.188 120.200 -0.005 0.000 3.799 15 E HA -0.181 4.169 4.350 0.000 0.000 0.320 15 E C -0.556 176.047 176.600 0.004 0.000 0.760 15 E CA 1.388 57.787 56.400 -0.002 0.000 1.153 15 E CB -1.148 28.549 29.700 -0.005 0.000 1.589 15 E HN 0.697 nan 8.360 nan 0.000 0.448 16 E N 1.122 121.324 120.200 0.004 0.000 2.222 16 E HA 0.399 4.750 4.350 0.000 0.000 0.272 16 E C -2.180 174.424 176.600 0.007 0.000 0.982 16 E CA -2.018 54.388 56.400 0.010 0.000 0.842 16 E CB 1.234 30.941 29.700 0.012 0.000 1.144 16 E HN -0.040 nan 8.360 nan 0.000 0.397 17 P HA 0.161 nan 4.420 nan 0.000 0.278 17 P C -0.525 176.787 177.300 0.021 0.000 1.238 17 P CA -0.343 62.766 63.100 0.014 0.000 0.794 17 P CB 0.836 32.580 31.700 0.074 0.000 0.955 18 V N 3.527 123.395 119.914 -0.076 0.000 2.487 18 V HA 0.234 4.355 4.120 0.000 0.000 0.298 18 V C -0.402 175.589 176.094 -0.172 0.000 1.028 18 V CA -0.519 61.731 62.300 -0.082 0.000 0.860 18 V CB 1.003 32.720 31.823 -0.177 0.000 0.991 18 V HN 0.514 nan 8.190 nan 0.000 0.427 19 H N 4.851 123.823 119.070 -0.164 0.000 2.685 19 H HA 0.538 5.094 4.556 0.000 0.000 0.286 19 H C -0.464 174.770 175.328 -0.158 0.000 1.102 19 H CA -0.293 55.656 56.048 -0.165 0.000 1.254 19 H CB 0.782 30.483 29.762 -0.102 0.000 1.397 19 H HN 0.483 nan 8.280 nan 0.000 0.473 20 L N 6.532 127.643 121.223 -0.186 0.000 2.270 20 L HA 0.323 4.664 4.340 0.000 0.000 0.286 20 L C -2.148 174.736 176.870 0.022 0.000 1.059 20 L CA -1.914 52.849 54.840 -0.127 0.000 0.839 20 L CB 0.641 42.521 42.059 -0.298 0.000 1.221 20 L HN 0.411 nan 8.230 nan 0.000 0.431 21 P HA 0.196 nan 4.420 nan 0.000 0.279 21 P C -0.951 176.509 177.300 0.266 0.000 1.252 21 P CA -0.583 62.613 63.100 0.161 0.000 0.811 21 P CB 1.946 33.700 31.700 0.090 0.000 1.035 22 c N 2.465 121.201 118.600 0.226 0.000 2.880 22 c HA 0.541 5.111 4.570 0.000 0.000 0.320 22 c C -1.270 172.765 174.090 -0.090 0.000 1.176 22 c CA -0.336 56.071 56.329 0.130 0.000 1.390 22 c CB 0.745 43.380 42.510 0.207 0.000 1.846 22 c HN 0.521 nan 8.230 nan 0.000 0.478 23 N N 2.347 120.975 118.700 -0.121 0.000 2.417 23 N HA 0.571 5.312 4.740 0.000 0.000 0.274 23 N C -1.245 174.159 175.510 -0.176 0.000 0.987 23 N CA -0.285 52.636 53.050 -0.215 0.000 0.912 23 N CB 0.868 39.304 38.487 -0.086 0.000 1.177 23 N HN 0.844 nan 8.380 nan 0.000 0.490 24 H N -1.034 118.051 119.070 0.025 0.000 2.448 24 H HA 0.359 4.915 4.556 0.000 0.000 0.237 24 H C 0.645 175.983 175.328 0.015 0.000 1.391 24 H CA -0.794 55.261 56.048 0.012 0.000 1.477 24 H CB 0.673 30.439 29.762 0.007 0.000 1.520 24 H HN 0.321 nan 8.280 nan 0.000 0.502 25 S N 1.948 117.697 115.700 0.080 0.000 2.383 25 S HA -0.121 4.349 4.470 0.000 0.000 0.227 25 S C 1.317 175.957 174.600 0.067 0.000 1.026 25 S CA 1.427 59.661 58.200 0.058 0.000 0.981 25 S CB -0.300 62.916 63.200 0.027 0.000 0.818 25 S HN 0.797 nan 8.310 nan 0.000 0.472 26 T N 0.459 115.051 114.554 0.063 0.000 3.379 26 T HA 0.505 4.855 4.350 0.000 0.000 0.274 26 T C -0.290 174.433 174.700 0.039 0.000 1.555 26 T CA -0.526 61.599 62.100 0.042 0.000 1.297 26 T CB -0.489 68.395 68.868 0.027 0.000 1.132 26 T HN 0.382 nan 8.240 nan 0.000 0.722 27 I N 1.517 122.116 120.570 0.048 0.000 2.392 27 I HA 0.470 4.640 4.170 0.000 0.000 0.295 27 I C -0.072 176.047 176.117 0.004 0.000 0.985 27 I CA -0.589 60.724 61.300 0.022 0.000 1.221 27 I CB 1.618 39.635 38.000 0.028 0.000 1.366 27 I HN 0.329 nan 8.210 nan 0.000 0.467 28 S N 4.465 120.157 115.700 -0.014 0.000 2.603 28 S HA 0.183 4.654 4.470 0.000 0.000 0.268 28 S C 1.054 175.634 174.600 -0.033 0.000 1.317 28 S CA -0.221 57.969 58.200 -0.018 0.000 1.012 28 S CB 1.340 64.530 63.200 -0.018 0.000 0.926 28 S HN 0.873 nan 8.310 nan 0.000 0.539 29 G N 1.027 109.808 108.800 -0.031 0.000 3.194 29 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 29 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 29 G C -0.059 174.794 174.900 -0.079 0.000 1.240 29 G CA -0.088 44.986 45.100 -0.043 0.000 1.044 29 G HN 0.798 nan 8.290 nan 0.000 0.495 30 D N -2.194 118.142 120.400 -0.107 0.000 10.885 30 D HA -0.167 4.473 4.640 0.000 0.000 0.346 30 D C -0.633 175.603 176.300 -0.107 0.000 3.112 30 D CA 0.997 54.960 54.000 -0.062 0.000 2.676 30 D CB -0.123 40.645 40.800 -0.053 0.000 1.170 30 D HN 0.285 nan 8.370 nan 0.000 0.932 31 Y N 0.978 121.310 120.300 0.052 0.000 2.352 31 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 31 Y C 0.978 176.959 175.900 0.135 0.000 1.166 31 Y CA -0.902 57.291 58.100 0.155 0.000 1.182 31 Y CB 1.016 39.684 38.460 0.346 0.000 1.216 31 Y HN 0.145 nan 8.280 nan 0.000 0.474 32 I N 3.234 123.988 120.570 0.307 0.000 2.353 32 I HA 0.272 4.443 4.170 0.000 0.000 0.293 32 I C -0.118 176.232 176.117 0.387 0.000 0.992 32 I CA -0.398 61.025 61.300 0.204 0.000 1.268 32 I CB 0.465 38.541 38.000 0.127 0.000 1.387 32 I HN 0.599 nan 8.210 nan 0.000 0.478 33 H N 4.211 123.339 119.070 0.097 0.000 2.622 33 H HA 0.388 4.945 4.556 0.001 0.000 0.363 33 H C -1.533 173.811 175.328 0.026 0.000 1.151 33 H CA -0.504 55.662 56.048 0.197 0.000 1.184 33 H CB 2.508 32.407 29.762 0.228 0.000 1.643 33 H HN 0.528 nan 8.280 nan 0.000 0.531 34 W N 2.224 123.640 121.300 0.194 0.000 2.619 34 W HA 0.328 4.989 4.660 0.001 0.000 0.327 34 W C -1.194 175.391 176.519 0.110 0.000 1.027 34 W CA -0.476 56.975 57.345 0.177 0.000 1.233 34 W CB 0.936 30.438 29.460 0.070 0.000 1.370 34 W HN 0.433 nan 8.180 nan 0.000 0.453 35 Y N 2.389 122.897 120.300 0.346 0.000 2.509 35 Y HA 0.658 5.209 4.550 0.001 0.000 0.341 35 Y C 0.380 176.502 175.900 0.370 0.000 1.038 35 Y CA -1.561 56.736 58.100 0.329 0.000 1.089 35 Y CB 2.040 40.727 38.460 0.378 0.000 1.241 35 Y HN 0.412 nan 8.280 nan 0.000 0.468 36 R N 1.019 121.700 120.500 0.301 0.000 2.837 36 R HA 0.695 5.035 4.340 0.000 0.000 0.271 36 R C -1.696 174.654 176.300 0.084 0.000 0.993 36 R CA -1.163 54.927 56.100 -0.016 0.000 0.931 36 R CB 2.149 32.069 30.300 -0.633 0.000 1.206 36 R HN 0.679 nan 8.270 nan 0.000 0.474 37 Q N 2.441 122.244 119.800 0.005 0.000 2.337 37 Q HA 0.292 4.633 4.340 0.000 0.000 0.264 37 Q C -1.464 174.517 176.000 -0.032 0.000 1.007 37 Q CA -0.805 55.029 55.803 0.051 0.000 0.727 37 Q CB 1.544 30.382 28.738 0.167 0.000 1.256 37 Q HN 0.587 nan 8.270 nan 0.000 0.467 38 L N 5.104 126.310 121.223 -0.029 0.000 2.452 38 L HA 0.345 4.685 4.340 0.000 0.000 0.267 38 L C -2.056 174.811 176.870 -0.005 0.000 1.188 38 L CA -1.264 53.562 54.840 -0.024 0.000 0.821 38 L CB 0.059 42.111 42.059 -0.012 0.000 1.102 38 L HN 0.566 nan 8.230 nan 0.000 0.470 39 P HA -0.037 nan 4.420 nan 0.000 0.262 39 P C 0.308 177.612 177.300 0.007 0.000 1.182 39 P CA 0.368 63.472 63.100 0.006 0.000 0.761 39 P CB 0.650 32.356 31.700 0.009 0.000 0.795 40 S N 0.650 116.354 115.700 0.007 0.000 3.445 40 S HA -0.216 4.254 4.470 0.000 0.000 0.319 40 S C -0.027 174.574 174.600 0.003 0.000 1.209 40 S CA 1.143 59.346 58.200 0.005 0.000 0.934 40 S CB -1.443 61.762 63.200 0.008 0.000 0.999 40 S HN 0.641 nan 8.310 nan 0.000 0.582 41 Q N -0.549 119.252 119.800 0.003 0.000 2.433 41 Q HA 0.630 4.970 4.340 0.000 0.000 0.279 41 Q C 0.432 176.432 176.000 0.001 0.000 1.105 41 Q CA -0.453 55.353 55.803 0.005 0.000 0.815 41 Q CB 1.896 30.640 28.738 0.010 0.000 1.403 41 Q HN 0.375 nan 8.270 nan 0.000 0.435 42 G N 1.468 110.271 108.800 0.005 0.000 2.527 42 G HA2 0.383 4.343 3.960 0.000 0.000 0.248 42 G HA3 0.383 4.343 3.960 0.000 0.000 0.248 42 G C -2.395 172.526 174.900 0.036 0.000 1.231 42 G CA -0.661 44.440 45.100 0.002 0.000 0.838 42 G HN 0.286 nan 8.290 nan 0.000 0.570 43 P HA 0.193 nan 4.420 nan 0.000 0.270 43 P C -0.407 177.047 177.300 0.257 0.000 1.223 43 P CA -0.056 63.138 63.100 0.156 0.000 0.785 43 P CB 0.631 32.418 31.700 0.144 0.000 0.923 44 E N 0.340 120.717 120.200 0.295 0.000 2.331 44 E HA 0.274 4.624 4.350 0.000 0.000 0.275 44 E C -1.283 175.360 176.600 0.072 0.000 0.895 44 E CA -1.064 55.469 56.400 0.221 0.000 0.753 44 E CB 0.906 30.672 29.700 0.111 0.000 1.216 44 E HN 0.331 nan 8.360 nan 0.000 0.434 45 Y N 2.691 122.796 120.300 -0.327 0.000 2.597 45 Y HA 0.068 4.619 4.550 0.000 0.000 0.336 45 Y C 0.090 175.806 175.900 -0.307 0.000 1.216 45 Y CA 0.551 58.167 58.100 -0.807 0.000 1.463 45 Y CB 0.907 39.008 38.460 -0.598 0.000 1.303 45 Y HN 0.442 nan 8.280 nan 0.000 0.576 46 V N 6.267 125.633 119.914 -0.913 0.000 2.840 46 V HA 0.261 4.382 4.120 0.000 0.000 0.234 46 V C 0.053 175.661 176.094 -0.810 0.000 1.159 46 V CA 0.436 62.406 62.300 -0.550 0.000 1.194 46 V CB 0.245 31.968 31.823 -0.167 0.000 0.971 46 V HN 0.754 nan 8.190 nan 0.000 0.494 47 I N -0.594 119.362 120.570 -1.024 0.000 2.897 47 I HA 0.406 4.576 4.170 0.000 0.000 0.299 47 I C -2.140 173.853 176.117 -0.207 0.000 1.527 47 I CA -0.612 60.387 61.300 -0.501 0.000 0.979 47 I CB 2.313 40.189 38.000 -0.207 0.000 1.360 47 I HN 0.524 nan 8.210 nan 0.000 0.495 48 H N 3.538 122.557 119.070 -0.086 0.000 3.016 48 H HA 0.879 5.435 4.556 0.001 0.000 0.362 48 H C -1.506 173.855 175.328 0.055 0.000 1.233 48 H CA -0.406 55.571 56.048 -0.117 0.000 1.124 48 H CB 1.973 31.347 29.762 -0.646 0.000 1.850 48 H HN 0.829 nan 8.280 nan 0.000 0.549 49 G N 0.130 108.950 108.800 0.034 0.000 2.600 49 G HA2 0.416 4.376 3.960 0.000 0.000 0.293 49 G HA3 0.416 4.376 3.960 0.000 0.000 0.293 49 G C -1.152 173.871 174.900 0.206 0.000 1.408 49 G CA -0.224 44.901 45.100 0.042 0.000 0.782 49 G HN 0.664 nan 8.290 nan 0.000 0.482 50 L N -1.656 119.606 121.223 0.065 0.000 3.112 50 L HA 0.311 4.652 4.340 0.000 0.000 0.166 50 L C 2.505 179.346 176.870 -0.048 0.000 1.170 50 L CA 1.350 56.143 54.840 -0.078 0.000 0.854 50 L CB 0.366 42.244 42.059 -0.301 0.000 1.424 50 L HN 0.767 nan 8.230 nan 0.000 0.542 51 T N -2.571 111.962 114.554 -0.035 0.000 3.234 51 T HA 0.215 4.565 4.350 0.000 0.000 0.235 51 T C 1.004 175.708 174.700 0.007 0.000 0.971 51 T CA 0.412 62.504 62.100 -0.014 0.000 1.292 51 T CB -0.644 68.211 68.868 -0.022 0.000 0.994 51 T HN 0.402 nan 8.240 nan 0.000 0.412 55 V N 1.765 121.669 119.914 -0.016 0.000 2.435 55 V HA 0.618 4.739 4.120 0.000 0.000 0.290 55 V C -0.545 175.536 176.094 -0.020 0.000 1.030 55 V CA -0.670 61.614 62.300 -0.027 0.000 0.881 55 V CB 1.340 33.131 31.823 -0.055 0.000 0.983 55 V HN 0.663 nan 8.190 nan 0.000 0.445 56 N N 3.736 122.434 118.700 -0.003 0.000 2.295 56 N HA 0.589 5.330 4.740 0.000 0.000 0.293 56 N C -1.047 174.480 175.510 0.029 0.000 1.040 56 N CA -0.822 52.245 53.050 0.027 0.000 0.840 56 N CB 1.574 40.078 38.487 0.028 0.000 1.468 56 N HN 0.635 nan 8.380 nan 0.000 0.478 57 N N 0.391 119.127 118.700 0.060 0.000 2.653 57 N HA 0.411 5.151 4.740 0.000 0.000 0.294 57 N C -0.414 175.140 175.510 0.073 0.000 1.305 57 N CA -0.822 52.257 53.050 0.047 0.000 0.827 57 N CB 1.092 39.599 38.487 0.033 0.000 1.415 57 N HN 0.480 nan 8.380 nan 0.000 0.546 62 A N 1.069 123.876 122.820 -0.022 0.000 2.539 62 A HA 0.919 5.239 4.320 0.000 0.000 0.296 62 A C -0.945 176.516 177.584 -0.205 0.000 1.073 62 A CA -0.457 51.417 52.037 -0.271 0.000 0.700 62 A CB 1.959 20.816 19.000 -0.239 0.000 1.296 62 A HN 0.320 nan 8.150 nan 0.000 0.405 63 S N -0.044 115.437 115.700 -0.364 0.000 2.542 63 S HA 0.649 5.120 4.470 0.000 0.000 0.293 63 S C -1.333 173.114 174.600 -0.255 0.000 1.089 63 S CA -0.432 57.653 58.200 -0.191 0.000 0.961 63 S CB 1.537 64.687 63.200 -0.083 0.000 1.062 63 S HN 0.922 nan 8.310 nan 0.000 0.483 64 L N 3.217 124.347 121.223 -0.154 0.000 2.294 64 L HA 0.781 5.121 4.340 0.000 0.000 0.283 64 L C -0.349 176.494 176.870 -0.044 0.000 1.015 64 L CA -0.405 54.362 54.840 -0.122 0.000 0.831 64 L CB 0.331 42.367 42.059 -0.039 0.000 1.217 64 L HN 0.727 nan 8.230 nan 0.000 0.420 65 A N 6.649 129.443 122.820 -0.044 0.000 2.276 65 A HA 0.791 5.111 4.320 0.000 0.000 0.316 65 A C -0.613 177.011 177.584 0.067 0.000 1.229 65 A CA -0.427 51.614 52.037 0.005 0.000 0.851 65 A CB 0.268 19.260 19.000 -0.013 0.000 1.165 65 A HN 0.693 nan 8.150 nan 0.000 0.513 66 I N 2.121 122.738 120.570 0.078 0.000 2.433 66 I HA 0.519 4.689 4.170 0.000 0.000 0.292 66 I C 0.832 177.000 176.117 0.086 0.000 1.001 66 I CA -0.589 60.781 61.300 0.116 0.000 1.119 66 I CB 1.945 40.016 38.000 0.118 0.000 1.289 66 I HN 0.731 nan 8.210 nan 0.000 0.438 67 A N 3.740 126.616 122.820 0.093 0.000 2.429 67 A HA 0.062 4.382 4.320 0.000 0.000 0.242 67 A C 1.308 178.926 177.584 0.057 0.000 1.088 67 A CA 0.079 52.154 52.037 0.064 0.000 0.784 67 A CB 0.271 19.304 19.000 0.055 0.000 1.038 67 A HN 0.871 nan 8.150 nan 0.000 0.501 68 E N 0.409 120.633 120.200 0.041 0.000 2.058 68 E HA -0.225 4.125 4.350 0.000 0.000 0.194 68 E C 1.154 177.775 176.600 0.035 0.000 0.997 68 E CA 2.253 58.673 56.400 0.033 0.000 0.801 68 E CB -0.232 29.482 29.700 0.024 0.000 0.746 68 E HN 0.780 nan 8.360 nan 0.000 0.450 69 D N -0.525 119.898 120.400 0.038 0.000 2.363 69 D HA -0.110 4.530 4.640 0.000 0.000 0.220 69 D C 0.221 176.557 176.300 0.061 0.000 0.994 69 D CA 0.443 54.468 54.000 0.040 0.000 0.890 69 D CB -0.251 40.569 40.800 0.034 0.000 0.906 69 D HN 0.274 nan 8.370 nan 0.000 0.530 70 R N -0.850 119.700 120.500 0.083 0.000 3.953 70 R HA -0.225 4.116 4.340 0.000 0.000 0.340 70 R C 0.637 177.077 176.300 0.233 0.000 1.195 70 R CA 1.179 57.362 56.100 0.139 0.000 0.929 70 R CB -2.117 28.234 30.300 0.085 0.000 1.402 70 R HN 0.318 nan 8.270 nan 0.000 0.540 71 K N 1.030 121.519 120.400 0.149 0.000 2.444 71 K HA 0.030 4.350 4.320 0.000 0.000 0.193 71 K C 0.502 177.059 176.600 -0.071 0.000 1.024 71 K CA 0.910 57.272 56.287 0.124 0.000 1.077 71 K CB 0.463 32.996 32.500 0.054 0.000 0.833 71 K HN 0.390 nan 8.250 nan 0.000 0.517 72 S N -0.540 115.096 115.700 -0.107 0.000 2.550 72 S HA 0.515 4.985 4.470 0.000 0.000 0.270 72 S C -0.668 173.901 174.600 -0.052 0.000 1.145 72 S CA -0.947 57.057 58.200 -0.326 0.000 0.852 72 S CB 2.033 65.152 63.200 -0.135 0.000 1.119 72 S HN 0.074 nan 8.310 nan 0.000 0.465 73 S N 0.516 116.218 115.700 0.003 0.000 2.685 73 S HA 0.918 5.389 4.470 0.000 0.000 0.282 73 S C -1.141 173.598 174.600 0.232 0.000 1.159 73 S CA -0.814 57.533 58.200 0.245 0.000 0.833 73 S CB 1.579 65.084 63.200 0.508 0.000 1.151 73 S HN 0.987 nan 8.310 nan 0.000 0.485 74 T N 1.679 116.330 114.554 0.161 0.000 2.991 74 T HA 0.479 4.829 4.350 0.000 0.000 0.303 74 T C -1.276 173.268 174.700 -0.260 0.000 1.015 74 T CA -0.459 61.649 62.100 0.014 0.000 1.007 74 T CB 1.265 70.127 68.868 -0.010 0.000 1.034 74 T HN 0.713 nan 8.240 nan 0.000 0.446 75 L N 4.504 125.307 121.223 -0.701 0.000 2.281 75 L HA 0.593 4.934 4.340 0.000 0.000 0.285 75 L C -0.969 175.467 176.870 -0.724 0.000 1.074 75 L CA -0.160 54.062 54.840 -1.030 0.000 0.817 75 L CB -0.044 40.840 42.059 -1.959 0.000 1.168 75 L HN 0.624 nan 8.230 nan 0.000 0.434 76 I N 6.728 126.914 120.570 -0.641 0.000 2.359 76 I HA 0.254 4.425 4.170 0.000 0.000 0.284 76 I C -0.553 175.144 176.117 -0.699 0.000 1.018 76 I CA -0.489 60.399 61.300 -0.687 0.000 1.173 76 I CB 0.958 38.520 38.000 -0.730 0.000 1.326 76 I HN 0.455 nan 8.210 nan 0.000 0.462 77 L N 6.035 126.921 121.223 -0.560 0.000 2.361 77 L HA 0.200 4.541 4.340 0.000 0.000 0.278 77 L C 1.422 178.072 176.870 -0.365 0.000 1.113 77 L CA -0.393 54.186 54.840 -0.435 0.000 0.849 77 L CB 0.362 42.239 42.059 -0.304 0.000 1.155 77 L HN 0.624 nan 8.230 nan 0.000 0.452 78 H N 2.774 121.762 119.070 -0.136 0.000 2.363 78 H HA 0.039 4.596 4.556 0.001 0.000 0.301 78 H C 0.711 176.000 175.328 -0.065 0.000 1.074 78 H CA 1.036 57.025 56.048 -0.097 0.000 1.354 78 H CB 0.316 30.031 29.762 -0.079 0.000 1.397 78 H HN 0.468 nan 8.280 nan 0.000 0.516 79 R N 0.799 121.331 120.500 0.055 0.000 2.721 79 R HA 0.445 4.785 4.340 0.000 0.000 0.272 79 R C -1.207 175.093 176.300 -0.001 0.000 1.721 79 R CA -0.297 55.818 56.100 0.025 0.000 1.325 79 R CB 0.673 30.993 30.300 0.032 0.000 1.271 79 R HN 0.114 nan 8.270 nan 0.000 0.556 80 A N 2.271 125.081 122.820 -0.017 0.000 2.440 80 A HA 0.400 4.720 4.320 0.000 0.000 0.251 80 A C 0.320 177.899 177.584 -0.009 0.000 1.089 80 A CA 0.002 52.026 52.037 -0.022 0.000 0.779 80 A CB 0.512 19.489 19.000 -0.038 0.000 1.022 80 A HN 0.723 nan 8.150 nan 0.000 0.492 81 T N -0.080 114.472 114.554 -0.003 0.000 2.927 81 T HA 0.538 4.888 4.350 0.000 0.000 0.286 81 T C 1.140 175.836 174.700 -0.006 0.000 1.040 81 T CA -0.740 61.358 62.100 -0.005 0.000 1.010 81 T CB 0.556 69.424 68.868 -0.000 0.000 1.177 81 T HN 0.339 nan 8.240 nan 0.000 0.546 82 L N -0.283 120.931 121.223 -0.014 0.000 2.127 82 L HA -0.050 4.291 4.340 0.000 0.000 0.211 82 L C 2.894 179.760 176.870 -0.006 0.000 1.089 82 L CA 1.268 56.096 54.840 -0.021 0.000 0.757 82 L CB -0.603 41.440 42.059 -0.027 0.000 0.899 82 L HN 0.623 nan 8.230 nan 0.000 0.434 83 R N -0.061 120.441 120.500 0.004 0.000 2.339 83 R HA -0.078 4.262 4.340 0.000 0.000 0.199 83 R C 0.831 177.149 176.300 0.031 0.000 1.018 83 R CA 0.446 56.554 56.100 0.013 0.000 1.036 83 R CB -0.101 30.206 30.300 0.012 0.000 0.899 83 R HN 0.374 nan 8.270 nan 0.000 0.473 84 D N 0.462 120.889 120.400 0.046 0.000 2.350 84 D HA 0.049 4.690 4.640 0.000 0.000 0.213 84 D C 0.139 176.530 176.300 0.152 0.000 1.031 84 D CA 0.175 54.240 54.000 0.108 0.000 0.861 84 D CB 0.323 41.179 40.800 0.094 0.000 0.926 84 D HN 0.086 nan 8.370 nan 0.000 0.520 85 A N 0.927 123.790 122.820 0.072 0.000 2.515 85 A HA 0.473 4.793 4.320 0.000 0.000 0.263 85 A C 0.357 177.974 177.584 0.055 0.000 1.096 85 A CA 0.448 52.521 52.037 0.060 0.000 0.769 85 A CB -0.133 18.865 19.000 -0.003 0.000 1.040 85 A HN 0.184 nan 8.150 nan 0.000 0.505 86 A N 2.235 125.109 122.820 0.090 0.000 2.544 86 A HA 0.585 4.905 4.320 0.000 0.000 0.291 86 A C -0.966 176.601 177.584 -0.028 0.000 1.055 86 A CA -0.481 51.529 52.037 -0.045 0.000 0.651 86 A CB 0.435 19.282 19.000 -0.256 0.000 1.296 86 A HN 1.200 nan 8.150 nan 0.000 0.431 87 V N 1.169 121.002 119.914 -0.135 0.000 2.406 87 V HA 0.359 4.479 4.120 0.000 0.000 0.272 87 V C -1.063 174.830 176.094 -0.336 0.000 1.043 87 V CA 0.137 62.323 62.300 -0.191 0.000 0.915 87 V CB 0.266 31.917 31.823 -0.287 0.000 0.988 87 V HN 0.640 nan 8.190 nan 0.000 0.466 88 Y N 4.482 124.697 120.300 -0.141 0.000 2.335 88 Y HA 0.514 5.064 4.550 0.000 0.000 0.339 88 Y C -0.257 175.656 175.900 0.023 0.000 0.987 88 Y CA -0.435 57.712 58.100 0.078 0.000 1.140 88 Y CB 1.067 39.667 38.460 0.233 0.000 1.173 88 Y HN 0.540 nan 8.280 nan 0.000 0.486 89 Y N 2.143 122.673 120.300 0.383 0.000 2.330 89 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 89 Y C 0.024 175.867 175.900 -0.095 0.000 1.036 89 Y CA -0.897 57.325 58.100 0.203 0.000 1.125 89 Y CB 1.269 39.930 38.460 0.336 0.000 1.194 89 Y HN 0.566 nan 8.280 nan 0.000 0.469 90 c N 6.847 125.269 118.600 -0.297 0.000 2.255 90 c HA 0.781 5.351 4.570 0.000 0.000 0.326 90 c C -0.428 173.453 174.090 -0.349 0.000 1.258 90 c CA -0.698 55.120 56.329 -0.851 0.000 1.676 90 c CB -1.927 39.947 42.510 -1.061 0.000 2.314 90 c HN 0.771 nan 8.230 nan 0.000 0.509 91 I N 5.829 126.221 120.570 -0.298 0.000 2.608 91 I HA 0.423 4.593 4.170 0.000 0.000 0.295 91 I C -0.901 175.135 176.117 -0.135 0.000 1.049 91 I CA -0.650 60.533 61.300 -0.195 0.000 1.063 91 I CB 1.903 39.740 38.000 -0.272 0.000 1.248 91 I HN 0.300 nan 8.210 nan 0.000 0.424 92 L N 7.961 129.101 121.223 -0.138 0.000 2.335 92 L HA 0.403 4.744 4.340 0.000 0.000 0.268 92 L C -1.811 174.962 176.870 -0.161 0.000 1.037 92 L CA -1.434 53.341 54.840 -0.108 0.000 0.895 92 L CB 0.661 42.670 42.059 -0.085 0.000 1.266 92 L HN 0.315 nan 8.230 nan 0.000 0.439 93 P HA -0.029 nan 4.420 nan 0.000 0.221 93 P C 1.540 178.697 177.300 -0.238 0.000 1.150 93 P CA 1.027 63.926 63.100 -0.335 0.000 0.800 93 P CB 0.407 31.772 31.700 -0.558 0.000 0.787 94 L N -1.449 119.698 121.223 -0.128 0.000 2.270 94 L HA 0.195 4.536 4.340 0.000 0.000 0.210 94 L C 0.867 177.694 176.870 -0.070 0.000 1.104 94 L CA 0.380 55.179 54.840 -0.069 0.000 0.804 94 L CB -0.985 41.088 42.059 0.023 0.000 0.937 94 L HN -0.106 nan 8.230 nan 0.000 0.450 95 A N 0.860 123.637 122.820 -0.073 0.000 2.136 95 A HA -0.069 4.251 4.320 0.000 0.000 0.274 95 A C 1.368 178.929 177.584 -0.038 0.000 1.388 95 A CA 0.776 52.775 52.037 -0.063 0.000 0.741 95 A CB -1.714 17.234 19.000 -0.086 0.000 1.173 95 A HN 0.931 nan 8.150 nan 0.000 0.329 96 G N -0.591 108.194 108.800 -0.024 0.000 2.363 96 G HA2 0.289 4.249 3.960 0.000 0.000 0.238 96 G HA3 0.289 4.249 3.960 0.000 0.000 0.238 96 G C 1.055 175.951 174.900 -0.007 0.000 1.062 96 G CA 1.131 46.223 45.100 -0.014 0.000 0.629 96 G HN 3.141 nan 8.290 nan 0.000 0.514 97 G N -1.728 107.069 108.800 -0.006 0.000 2.330 97 G HA2 0.351 4.311 3.960 0.000 0.000 0.125 97 G HA3 0.351 4.311 3.960 0.000 0.000 0.125 97 G C 0.585 175.491 174.900 0.010 0.000 1.060 97 G CA 1.274 46.378 45.100 0.007 0.000 0.743 97 G HN 2.040 nan 8.290 nan 0.000 0.480 98 T N -3.713 110.842 114.554 0.001 0.000 2.992 98 T HA 0.578 4.929 4.350 0.000 0.000 0.255 98 T C 0.927 175.637 174.700 0.015 0.000 0.938 98 T CA 0.981 63.088 62.100 0.011 0.000 0.895 98 T CB 0.887 69.755 68.868 0.001 0.000 1.221 98 T HN 1.145 nan 8.240 nan 0.000 0.512 99 S N 1.100 116.776 115.700 -0.040 0.000 2.608 99 S HA 0.706 5.176 4.470 0.000 0.000 0.291 99 S C -0.662 173.874 174.600 -0.107 0.000 1.146 99 S CA -0.893 57.221 58.200 -0.144 0.000 1.043 99 S CB 0.584 63.634 63.200 -0.249 0.000 1.037 99 S HN 0.467 nan 8.310 nan 0.000 0.520 103 K N 1.781 121.832 120.400 -0.582 0.000 2.434 103 K HA 0.035 4.355 4.320 0.000 0.000 0.266 103 K C -0.253 176.080 176.600 -0.446 0.000 1.096 103 K CA 0.237 56.202 56.287 -0.536 0.000 1.182 103 K CB -0.148 31.831 32.500 -0.870 0.000 0.813 103 K HN 0.196 nan 8.250 nan 0.000 0.490 104 L N 4.663 125.641 121.223 -0.408 0.000 2.292 104 L HA 0.177 4.518 4.340 0.000 0.000 0.284 104 L C 0.151 176.737 176.870 -0.472 0.000 1.065 104 L CA -0.469 54.029 54.840 -0.570 0.000 0.806 104 L CB 1.640 43.142 42.059 -0.927 0.000 1.175 104 L HN 0.636 nan 8.230 nan 0.000 0.431 105 T N 3.621 117.909 114.554 -0.443 0.000 3.145 105 T HA 0.368 4.718 4.350 0.000 0.000 0.362 105 T C -0.136 174.390 174.700 -0.290 0.000 1.340 105 T CA -0.353 61.585 62.100 -0.269 0.000 1.069 105 T CB -0.454 68.308 68.868 -0.178 0.000 1.129 105 T HN 0.089 nan 8.240 nan 0.000 0.585 106 F N 1.938 121.749 119.950 -0.232 0.000 2.529 106 F HA 0.426 4.953 4.527 0.000 0.000 0.365 106 F C 1.575 177.344 175.800 -0.052 0.000 1.102 106 F CA -0.110 57.737 58.000 -0.254 0.000 1.271 106 F CB 0.430 39.062 39.000 -0.612 0.000 1.120 106 F HN 0.551 nan 8.300 nan 0.000 0.579 107 G N 1.449 110.418 108.800 0.283 0.000 2.580 107 G HA2 0.073 4.034 3.960 0.000 0.000 0.225 107 G HA3 0.073 4.034 3.960 0.000 0.000 0.225 107 G C 0.562 175.648 174.900 0.310 0.000 1.521 107 G CA -0.158 45.077 45.100 0.225 0.000 1.068 107 G HN 0.563 nan 8.290 nan 0.000 0.564 108 Q N -0.968 118.958 119.800 0.211 0.000 2.212 108 Q HA 0.310 4.650 4.340 0.000 0.000 0.199 108 Q C 1.261 177.336 176.000 0.125 0.000 0.950 108 Q CA 1.358 57.269 55.803 0.180 0.000 0.863 108 Q CB -0.495 28.300 28.738 0.095 0.000 0.944 108 Q HN 1.429 nan 8.270 nan 0.000 0.465 109 G N -0.854 107.991 108.800 0.074 0.000 2.828 109 G HA2 -0.199 3.761 3.960 0.000 0.000 0.463 109 G HA3 -0.199 3.761 3.960 0.000 0.000 0.463 109 G C -0.748 174.118 174.900 -0.056 0.000 1.394 109 G CA -0.275 44.749 45.100 -0.125 0.000 0.862 109 G HN 0.239 nan 8.290 nan 0.000 0.540 110 T N 0.702 115.248 114.554 -0.014 0.000 2.771 110 T HA 0.568 4.918 4.350 0.000 0.000 0.281 110 T C 0.721 175.451 174.700 0.050 0.000 0.982 110 T CA -0.245 61.887 62.100 0.053 0.000 0.978 110 T CB 1.086 70.027 68.868 0.123 0.000 0.930 110 T HN 0.598 nan 8.240 nan 0.000 0.447 111 I N 3.984 124.573 120.570 0.033 0.000 2.421 111 I HA 0.186 4.357 4.170 0.000 0.000 0.291 111 I C -0.229 175.931 176.117 0.072 0.000 1.089 111 I CA -0.422 60.903 61.300 0.041 0.000 1.354 111 I CB 0.467 38.482 38.000 0.025 0.000 1.413 111 I HN 0.310 nan 8.210 nan 0.000 0.513 112 L N 7.728 129.025 121.223 0.122 0.000 2.272 112 L HA 0.472 4.812 4.340 0.000 0.000 0.289 112 L C -0.198 176.697 176.870 0.042 0.000 1.032 112 L CA 0.370 55.266 54.840 0.093 0.000 0.810 112 L CB 1.286 43.425 42.059 0.134 0.000 1.205 112 L HN 0.473 nan 8.230 nan 0.000 0.422 113 T N 4.582 119.121 114.554 -0.024 0.000 2.779 113 T HA 0.566 4.917 4.350 0.000 0.000 0.280 113 T C -0.559 173.995 174.700 -0.244 0.000 0.987 113 T CA -0.456 61.563 62.100 -0.135 0.000 0.966 113 T CB 1.432 70.200 68.868 -0.167 0.000 0.933 113 T HN 0.312 nan 8.240 nan 0.000 0.442 114 V N 4.322 124.088 119.914 -0.246 0.000 2.357 114 V HA 0.326 4.447 4.120 0.000 0.000 0.284 114 V C -0.361 175.577 176.094 -0.261 0.000 1.018 114 V CA -0.905 61.280 62.300 -0.191 0.000 0.841 114 V CB 0.411 32.191 31.823 -0.073 0.000 0.991 114 V HN 0.887 nan 8.190 nan 0.000 0.437 115 H N 5.851 124.912 119.070 -0.015 0.000 2.487 115 H HA 0.421 4.977 4.556 0.000 0.000 0.333 115 H C -2.338 172.958 175.328 -0.055 0.000 1.114 115 H CA -1.720 54.309 56.048 -0.032 0.000 1.310 115 H CB 1.342 31.090 29.762 -0.022 0.000 1.462 115 H HN 0.441 nan 8.280 nan 0.000 0.516 116 P HA -0.021 nan 4.420 nan 0.000 0.275 116 P C -0.554 176.717 177.300 -0.049 0.000 1.228 116 P CA -0.496 62.577 63.100 -0.046 0.000 0.786 116 P CB 0.829 32.457 31.700 -0.120 0.000 0.927 117 N N 2.894 121.557 118.700 -0.062 0.000 2.421 117 N HA 0.117 4.857 4.740 0.000 0.000 0.260 117 N C -0.111 175.335 175.510 -0.106 0.000 1.173 117 N CA -0.024 52.987 53.050 -0.064 0.000 0.960 117 N CB -0.031 38.429 38.487 -0.046 0.000 1.273 117 N HN 0.287 nan 8.380 nan 0.000 0.497 118 I N 2.484 122.985 120.570 -0.115 0.000 2.278 118 I HA 0.031 4.201 4.170 0.000 0.000 0.296 118 I C 1.688 177.750 176.117 -0.091 0.000 1.121 118 I CA 0.212 61.424 61.300 -0.147 0.000 1.267 118 I CB 0.498 38.397 38.000 -0.168 0.000 1.447 118 I HN 0.440 nan 8.210 nan 0.000 0.509 119 Q N 4.408 124.160 119.800 -0.081 0.000 2.123 119 Q HA -0.023 4.317 4.340 0.000 0.000 0.199 119 Q C 0.100 176.088 176.000 -0.021 0.000 0.966 119 Q CA 1.157 56.936 55.803 -0.041 0.000 0.845 119 Q CB 0.442 29.163 28.738 -0.030 0.000 0.907 119 Q HN 0.550 nan 8.270 nan 0.000 0.439 120 N N 1.691 120.383 118.700 -0.013 0.000 2.804 120 N HA 0.256 4.997 4.740 0.000 0.000 0.251 120 N C -2.682 172.836 175.510 0.013 0.000 1.250 120 N CA -1.000 52.056 53.050 0.011 0.000 0.820 120 N CB 1.502 40.011 38.487 0.037 0.000 1.156 120 N HN 0.184 nan 8.380 nan 0.000 0.512 121 P HA 0.117 nan 4.420 nan 0.000 0.267 121 P C -0.408 176.908 177.300 0.027 0.000 1.205 121 P CA 0.184 63.285 63.100 0.001 0.000 0.765 121 P CB 1.422 33.128 31.700 0.010 0.000 0.828 122 D N 3.467 123.890 120.400 0.037 0.000 2.886 122 D HA 0.182 4.823 4.640 0.000 0.000 0.355 122 D C -2.248 174.090 176.300 0.063 0.000 1.274 122 D CA -1.681 52.352 54.000 0.055 0.000 0.836 122 D CB 0.456 41.303 40.800 0.079 0.000 1.109 122 D HN 0.224 nan 8.370 nan 0.000 0.488 123 P HA 0.227 nan 4.420 nan 0.000 0.266 123 P C -0.852 176.463 177.300 0.024 0.000 1.215 123 P CA -0.014 63.131 63.100 0.076 0.000 0.763 123 P CB 1.157 32.945 31.700 0.146 0.000 0.806 124 A N 3.488 126.272 122.820 -0.060 0.000 2.549 124 A HA 0.571 4.891 4.320 0.000 0.000 0.297 124 A C -1.160 176.157 177.584 -0.446 0.000 1.061 124 A CA -0.624 51.204 52.037 -0.348 0.000 0.690 124 A CB 1.642 20.372 19.000 -0.451 0.000 1.287 124 A HN 0.255 nan 8.150 nan 0.000 0.402 125 V N 2.560 122.073 119.914 -0.669 0.000 2.334 125 V HA 0.445 4.565 4.120 0.000 0.000 0.281 125 V C -1.213 174.671 176.094 -0.351 0.000 1.016 125 V CA -0.292 61.801 62.300 -0.346 0.000 0.832 125 V CB 0.337 32.074 31.823 -0.144 0.000 0.999 125 V HN 0.726 nan 8.190 nan 0.000 0.439 126 Y N 2.232 122.592 120.300 0.100 0.000 2.457 126 Y HA 0.535 5.085 4.550 0.000 0.000 0.333 126 Y C 0.379 176.358 175.900 0.132 0.000 1.119 126 Y CA -0.792 57.361 58.100 0.088 0.000 1.143 126 Y CB 1.347 39.864 38.460 0.096 0.000 1.230 126 Y HN 0.517 nan 8.280 nan 0.000 0.469 127 Q N 2.006 121.974 119.800 0.280 0.000 2.271 127 Q HA 0.574 4.914 4.340 0.000 0.000 0.258 127 Q C -1.966 174.142 176.000 0.181 0.000 0.936 127 Q CA -0.841 55.088 55.803 0.210 0.000 0.909 127 Q CB 0.972 29.800 28.738 0.150 0.000 1.253 127 Q HN 0.629 nan 8.270 nan 0.000 0.440 128 L N 4.253 125.578 121.223 0.170 0.000 2.356 128 L HA 0.496 4.837 4.340 0.000 0.000 0.277 128 L C -0.194 176.738 176.870 0.103 0.000 0.996 128 L CA -0.432 54.483 54.840 0.124 0.000 0.822 128 L CB 1.643 43.777 42.059 0.125 0.000 1.256 128 L HN 0.596 nan 8.230 nan 0.000 0.413 129 R N 0.386 120.931 120.500 0.075 0.000 2.528 129 R HA 0.477 4.817 4.340 0.000 0.000 0.271 129 R C -0.648 175.678 176.300 0.044 0.000 1.056 129 R CA -0.758 55.379 56.100 0.062 0.000 1.117 129 R CB 1.014 31.344 30.300 0.051 0.000 1.085 129 R HN 0.527 nan 8.270 nan 0.000 0.530 130 D N 0.452 120.874 120.400 0.037 0.000 2.382 130 D HA -0.019 4.622 4.640 0.000 0.000 0.245 130 D C 0.909 177.218 176.300 0.014 0.000 1.120 130 D CA 0.103 54.115 54.000 0.019 0.000 0.890 130 D CB 1.410 42.218 40.800 0.013 0.000 1.201 130 D HN 0.620 nan 8.370 nan 0.000 0.433 131 S N 2.624 118.327 115.700 0.006 0.000 2.436 131 S HA -0.102 4.368 4.470 0.000 0.000 0.228 131 S C 1.499 176.100 174.600 0.002 0.000 1.014 131 S CA 0.633 58.836 58.200 0.004 0.000 0.950 131 S CB 0.058 63.258 63.200 -0.001 0.000 0.784 131 S HN 0.428 nan 8.310 nan 0.000 0.504 132 K N 1.638 122.038 120.400 -0.000 0.000 2.218 132 K HA 0.371 4.691 4.320 0.000 0.000 0.222 132 K C 0.349 176.951 176.600 0.003 0.000 1.030 132 K CA 0.495 56.781 56.287 -0.001 0.000 0.946 132 K CB -0.337 32.160 32.500 -0.006 0.000 1.000 132 K HN 0.229 nan 8.250 nan 0.000 0.461 133 S N 0.457 116.159 115.700 0.004 0.000 2.584 133 S HA 0.132 4.602 4.470 0.000 0.000 0.273 133 S C 0.776 175.385 174.600 0.015 0.000 1.311 133 S CA -0.531 57.674 58.200 0.008 0.000 1.034 133 S CB 1.575 64.779 63.200 0.007 0.000 0.939 133 S HN 0.371 nan 8.310 nan 0.000 0.513 134 S N 1.846 117.557 115.700 0.018 0.000 2.368 134 S HA -0.097 4.373 4.470 0.000 0.000 0.224 134 S C 1.187 175.807 174.600 0.033 0.000 1.029 134 S CA 0.949 59.164 58.200 0.024 0.000 0.988 134 S CB -0.211 63.002 63.200 0.023 0.000 0.838 134 S HN 0.678 nan 8.310 nan 0.000 0.462 135 D N 1.316 121.736 120.400 0.033 0.000 2.348 135 D HA 0.042 4.682 4.640 0.000 0.000 0.216 135 D C 0.356 176.689 176.300 0.055 0.000 0.970 135 D CA 0.689 54.715 54.000 0.043 0.000 0.889 135 D CB 0.068 40.890 40.800 0.038 0.000 0.912 135 D HN 0.425 nan 8.370 nan 0.000 0.524 136 K N 0.358 120.787 120.400 0.048 0.000 2.144 136 K HA 0.392 4.713 4.320 0.000 0.000 0.270 136 K C -0.065 176.581 176.600 0.078 0.000 1.005 136 K CA -0.155 56.165 56.287 0.056 0.000 0.932 136 K CB 1.763 34.279 32.500 0.026 0.000 1.021 136 K HN -0.197 nan 8.250 nan 0.000 0.462 137 S N 1.214 116.983 115.700 0.114 0.000 2.550 137 S HA 0.542 5.013 4.470 0.000 0.000 0.270 137 S C -1.696 173.034 174.600 0.215 0.000 1.145 137 S CA -0.750 57.542 58.200 0.153 0.000 0.852 137 S CB 1.452 64.757 63.200 0.175 0.000 1.119 137 S HN 0.240 nan 8.310 nan 0.000 0.465 138 V N 2.261 122.311 119.914 0.227 0.000 2.925 138 V HA 0.569 4.689 4.120 0.000 0.000 0.311 138 V C -0.739 175.551 176.094 0.327 0.000 1.104 138 V CA -0.627 61.853 62.300 0.300 0.000 0.954 138 V CB 1.890 33.845 31.823 0.219 0.000 1.022 138 V HN 1.088 nan 8.190 nan 0.000 0.427 139 c N 4.793 123.641 118.600 0.412 0.000 2.351 139 c HA 0.705 5.275 4.570 0.000 0.000 0.326 139 c C -0.196 174.207 174.090 0.520 0.000 1.272 139 c CA -0.678 55.904 56.329 0.423 0.000 1.650 139 c CB 0.711 43.459 42.510 0.396 0.000 2.257 139 c HN 0.703 nan 8.230 nan 0.000 0.505 140 L N 4.272 125.769 121.223 0.458 0.000 2.316 140 L HA 0.559 4.899 4.340 0.000 0.000 0.280 140 L C -0.805 176.272 176.870 0.346 0.000 1.006 140 L CA -0.162 54.932 54.840 0.422 0.000 0.836 140 L CB 0.356 42.625 42.059 0.350 0.000 1.221 140 L HN 0.633 nan 8.230 nan 0.000 0.418 141 F N 5.003 124.945 119.950 -0.013 0.000 2.375 141 F HA 0.597 5.125 4.527 0.000 0.000 0.362 141 F C 0.031 175.880 175.800 0.081 0.000 1.129 141 F CA -0.050 57.753 58.000 -0.328 0.000 1.154 141 F CB 0.539 38.764 39.000 -1.293 0.000 1.205 141 F HN 0.558 nan 8.300 nan 0.000 0.513 142 T N 3.572 118.094 114.554 -0.053 0.000 2.883 142 T HA 0.408 4.758 4.350 0.000 0.000 0.296 142 T C -0.572 174.049 174.700 -0.132 0.000 1.117 142 T CA -0.286 61.766 62.100 -0.080 0.000 1.006 142 T CB 1.130 70.055 68.868 0.094 0.000 1.191 142 T HN 0.527 nan 8.240 nan 0.000 0.508 143 D N -0.156 120.096 120.400 -0.248 0.000 3.077 143 D HA -0.135 4.506 4.640 0.000 0.000 0.212 143 D C -0.053 176.133 176.300 -0.191 0.000 1.125 143 D CA 1.500 55.402 54.000 -0.163 0.000 0.970 143 D CB -2.144 38.681 40.800 0.043 0.000 1.110 143 D HN 0.518 nan 8.370 nan 0.000 0.419 144 F N 0.715 120.475 119.950 -0.317 0.000 2.403 144 F HA 0.479 5.006 4.527 0.000 0.000 0.320 144 F C 1.047 176.738 175.800 -0.182 0.000 1.176 144 F CA -1.087 56.752 58.000 -0.269 0.000 1.206 144 F CB 0.559 39.300 39.000 -0.432 0.000 1.235 144 F HN -0.152 nan 8.300 nan 0.000 0.565 145 D N -0.043 120.388 120.400 0.052 0.000 2.423 145 D HA 0.139 4.779 4.640 0.000 0.000 0.255 145 D C 0.506 176.836 176.300 0.049 0.000 1.174 145 D CA -0.695 53.288 54.000 -0.029 0.000 1.008 145 D CB 1.103 41.896 40.800 -0.011 0.000 1.101 145 D HN 0.552 nan 8.370 nan 0.000 0.516 146 S N -0.573 115.105 115.700 -0.038 0.000 2.547 146 S HA -0.112 4.358 4.470 0.000 0.000 0.235 146 S C 1.593 176.119 174.600 -0.124 0.000 0.980 146 S CA 0.361 58.506 58.200 -0.092 0.000 0.941 146 S CB -0.133 62.956 63.200 -0.185 0.000 0.763 146 S HN 0.418 nan 8.310 nan 0.000 0.532 147 Q N 1.089 120.867 119.800 -0.038 0.000 2.224 147 Q HA 0.025 4.365 4.340 0.000 0.000 0.203 147 Q C 0.440 176.450 176.000 0.017 0.000 0.970 147 Q CA 0.777 56.563 55.803 -0.028 0.000 0.865 147 Q CB -0.570 28.165 28.738 -0.005 0.000 0.922 147 Q HN 0.380 nan 8.270 nan 0.000 0.445 148 T N 2.805 117.413 114.554 0.091 0.000 2.794 148 T HA 0.192 4.543 4.350 0.000 0.000 0.296 148 T C 0.146 174.885 174.700 0.066 0.000 0.949 148 T CA -0.372 61.771 62.100 0.072 0.000 1.101 148 T CB 0.437 69.338 68.868 0.056 0.000 0.905 148 T HN 0.038 nan 8.240 nan 0.000 0.516 149 N N 2.211 120.929 118.700 0.031 0.000 2.430 149 N HA 0.374 5.114 4.740 0.000 0.000 0.292 149 N C -0.688 174.844 175.510 0.037 0.000 1.051 149 N CA -0.470 52.613 53.050 0.055 0.000 0.917 149 N CB 1.735 40.252 38.487 0.050 0.000 1.164 149 N HN 0.262 nan 8.380 nan 0.000 0.484 150 V N 1.655 121.619 119.914 0.083 0.000 2.383 150 V HA 0.246 4.366 4.120 0.000 0.000 0.275 150 V C 0.431 176.593 176.094 0.113 0.000 1.036 150 V CA -0.493 61.875 62.300 0.113 0.000 0.889 150 V CB 0.958 32.900 31.823 0.199 0.000 0.985 150 V HN 0.552 nan 8.190 nan 0.000 0.459 151 S N 4.386 120.140 115.700 0.089 0.000 2.554 151 S HA 0.379 4.850 4.470 0.000 0.000 0.278 151 S C -0.088 174.549 174.600 0.061 0.000 1.242 151 S CA -0.746 57.491 58.200 0.062 0.000 1.051 151 S CB 1.065 64.284 63.200 0.030 0.000 0.986 151 S HN 0.708 nan 8.310 nan 0.000 0.502 152 Q N 1.755 121.578 119.800 0.039 0.000 2.373 152 Q HA 0.187 4.527 4.340 0.000 0.000 0.255 152 Q C 0.382 176.363 176.000 -0.033 0.000 0.980 152 Q CA -0.178 55.631 55.803 0.011 0.000 0.882 152 Q CB 0.596 29.341 28.738 0.012 0.000 1.249 152 Q HN 0.815 nan 8.270 nan 0.000 0.438 153 S N 0.440 116.091 115.700 -0.082 0.000 2.564 153 S HA 0.080 4.550 4.470 0.000 0.000 0.278 153 S C 0.825 175.358 174.600 -0.112 0.000 1.333 153 S CA -0.446 57.683 58.200 -0.119 0.000 1.048 153 S CB 0.733 63.815 63.200 -0.197 0.000 0.900 153 S HN 0.643 nan 8.310 nan 0.000 0.505 154 K N 0.637 120.979 120.400 -0.097 0.000 2.366 154 K HA 0.069 4.390 4.320 0.000 0.000 0.198 154 K C 0.090 176.623 176.600 -0.111 0.000 1.044 154 K CA 0.262 56.497 56.287 -0.086 0.000 0.973 154 K CB -0.094 32.367 32.500 -0.065 0.000 0.767 154 K HN 0.587 nan 8.250 nan 0.000 0.475 155 D N 1.163 121.476 120.400 -0.146 0.000 2.264 155 D HA 0.107 4.747 4.640 0.000 0.000 0.250 155 D C 0.018 176.158 176.300 -0.267 0.000 1.113 155 D CA -0.111 53.782 54.000 -0.178 0.000 0.871 155 D CB 1.808 42.505 40.800 -0.171 0.000 1.167 155 D HN 0.058 nan 8.370 nan 0.000 0.447 156 S N 2.280 117.836 115.700 -0.241 0.000 2.461 156 S HA -0.075 4.396 4.470 0.000 0.000 0.228 156 S C 0.874 175.193 174.600 -0.469 0.000 1.005 156 S CA 0.336 58.363 58.200 -0.288 0.000 0.942 156 S CB 0.285 63.391 63.200 -0.158 0.000 0.776 156 S HN 0.513 nan 8.310 nan 0.000 0.514 157 D N 0.934 121.085 120.400 -0.414 0.000 2.349 157 D HA 0.189 4.830 4.640 0.000 0.000 0.214 157 D C -0.388 175.538 176.300 -0.624 0.000 1.063 157 D CA 0.240 53.981 54.000 -0.433 0.000 0.847 157 D CB 0.597 41.277 40.800 -0.201 0.000 0.933 157 D HN 0.130 nan 8.370 nan 0.000 0.513 158 V N 1.557 121.038 119.914 -0.721 0.000 2.417 158 V HA 0.270 4.390 4.120 0.000 0.000 0.291 158 V C -0.804 174.752 176.094 -0.897 0.000 1.024 158 V CA -0.776 61.090 62.300 -0.724 0.000 0.861 158 V CB 1.124 32.711 31.823 -0.394 0.000 0.985 158 V HN -0.056 nan 8.190 nan 0.000 0.436 159 Y N 5.004 124.830 120.300 -0.789 0.000 2.331 159 Y HA 0.674 5.225 4.550 0.000 0.000 0.338 159 Y C 0.124 175.547 175.900 -0.794 0.000 0.992 159 Y CA -0.688 56.861 58.100 -0.919 0.000 1.121 159 Y CB 1.491 39.010 38.460 -1.567 0.000 1.184 159 Y HN 0.436 nan 8.280 nan 0.000 0.469 160 I N 3.523 123.921 120.570 -0.288 0.000 2.418 160 I HA 0.286 4.456 4.170 0.000 0.000 0.287 160 I C -0.074 176.084 176.117 0.069 0.000 1.008 160 I CA -0.898 60.355 61.300 -0.079 0.000 1.104 160 I CB 2.016 39.992 38.000 -0.041 0.000 1.264 160 I HN 0.614 nan 8.210 nan 0.000 0.438 161 T N 0.769 115.450 114.554 0.212 0.000 2.899 161 T HA 0.198 4.548 4.350 0.000 0.000 0.295 161 T C 0.117 174.961 174.700 0.240 0.000 1.033 161 T CA -0.759 61.493 62.100 0.253 0.000 1.084 161 T CB 1.276 70.342 68.868 0.331 0.000 0.979 161 T HN 0.379 nan 8.240 nan 0.000 0.532 162 D N 1.356 121.874 120.400 0.195 0.000 2.378 162 D HA 0.063 4.703 4.640 0.000 0.000 0.238 162 D C 0.533 176.961 176.300 0.214 0.000 1.180 162 D CA -0.002 54.108 54.000 0.184 0.000 0.895 162 D CB 0.642 41.528 40.800 0.143 0.000 1.192 162 D HN 0.712 nan 8.370 nan 0.000 0.438 163 K N -0.335 120.200 120.400 0.226 0.000 2.368 163 K HA 0.209 4.529 4.320 0.000 0.000 0.282 163 K C -0.146 176.547 176.600 0.156 0.000 1.035 163 K CA -0.307 56.128 56.287 0.247 0.000 0.973 163 K CB 0.918 33.622 32.500 0.340 0.000 0.957 163 K HN 0.073 nan 8.250 nan 0.000 0.474 164 T N 2.215 116.841 114.554 0.120 0.000 2.856 164 T HA 0.316 4.667 4.350 0.000 0.000 0.283 164 T C -0.962 173.744 174.700 0.010 0.000 1.008 164 T CA -0.794 61.346 62.100 0.066 0.000 0.997 164 T CB 1.205 70.120 68.868 0.078 0.000 0.992 164 T HN 0.399 nan 8.240 nan 0.000 0.454 165 V N 6.114 126.021 119.914 -0.011 0.000 2.407 165 V HA 0.437 4.557 4.120 0.000 0.000 0.278 165 V C 0.129 176.201 176.094 -0.036 0.000 1.037 165 V CA -0.927 61.342 62.300 -0.050 0.000 0.900 165 V CB 1.305 33.093 31.823 -0.058 0.000 0.983 165 V HN 0.698 nan 8.190 nan 0.000 0.459 166 L N 4.033 125.226 121.223 -0.049 0.000 2.357 166 L HA 0.609 4.949 4.340 0.000 0.000 0.273 166 L C -0.633 176.226 176.870 -0.018 0.000 1.080 166 L CA 0.193 55.024 54.840 -0.014 0.000 0.803 166 L CB 1.684 43.747 42.059 0.007 0.000 1.174 166 L HN 0.701 nan 8.230 nan 0.000 0.443 167 D N 4.604 125.009 120.400 0.009 0.000 2.402 167 D HA 0.256 4.896 4.640 0.000 0.000 0.252 167 D C -0.614 175.714 176.300 0.046 0.000 1.294 167 D CA -0.255 53.754 54.000 0.014 0.000 0.948 167 D CB 0.817 41.616 40.800 -0.001 0.000 1.202 167 D HN 0.394 nan 8.370 nan 0.000 0.561 168 M N 3.623 123.279 119.600 0.092 0.000 2.319 168 M HA 0.277 4.757 4.480 0.000 0.000 0.343 168 M C 1.514 177.860 176.300 0.077 0.000 1.364 168 M CA -0.171 55.185 55.300 0.094 0.000 1.292 168 M CB 0.987 33.670 32.600 0.140 0.000 1.432 168 M HN 0.106 nan 8.290 nan 0.000 0.448 169 R N 0.226 120.753 120.500 0.045 0.000 2.189 169 R HA -0.070 4.270 4.340 0.000 0.000 0.218 169 R C 2.237 178.556 176.300 0.031 0.000 1.074 169 R CA 1.458 57.578 56.100 0.033 0.000 0.991 169 R CB -0.059 30.253 30.300 0.021 0.000 0.883 169 R HN 0.734 nan 8.270 nan 0.000 0.457 170 S N 0.251 115.968 115.700 0.028 0.000 2.428 170 S HA -0.053 4.417 4.470 0.000 0.000 0.230 170 S C 1.766 176.381 174.600 0.024 0.000 1.014 170 S CA 0.846 59.057 58.200 0.019 0.000 0.957 170 S CB 0.073 63.278 63.200 0.009 0.000 0.784 170 S HN 0.220 nan 8.310 nan 0.000 0.499 171 M N 0.770 120.396 119.600 0.043 0.000 2.313 171 M HA 0.252 4.732 4.480 0.000 0.000 0.273 171 M C 0.042 176.402 176.300 0.100 0.000 1.049 171 M CA 0.180 55.514 55.300 0.057 0.000 1.004 171 M CB -0.128 32.496 32.600 0.040 0.000 1.461 171 M HN 0.136 nan 8.290 nan 0.000 0.514 172 D N 1.949 122.400 120.400 0.085 0.000 2.697 172 D HA -0.238 4.402 4.640 0.000 0.000 0.235 172 D C -1.237 175.135 176.300 0.119 0.000 1.167 172 D CA 0.698 54.743 54.000 0.074 0.000 0.656 172 D CB -0.985 39.841 40.800 0.044 0.000 1.025 172 D HN 0.378 nan 8.370 nan 0.000 0.419 173 F N 0.734 120.671 119.950 -0.021 0.000 2.477 173 F HA 0.507 5.035 4.527 0.000 0.000 0.335 173 F C -0.153 175.626 175.800 -0.034 0.000 1.130 173 F CA -0.753 57.230 58.000 -0.028 0.000 0.948 173 F CB 1.040 40.023 39.000 -0.027 0.000 1.154 173 F HN -0.211 nan 8.300 nan 0.000 0.439 174 K N 3.615 123.692 120.400 -0.539 0.000 2.259 174 K HA 0.752 5.072 4.320 0.000 0.000 0.249 174 K C -1.177 175.066 176.600 -0.595 0.000 0.942 174 K CA -0.912 55.147 56.287 -0.380 0.000 0.816 174 K CB 2.095 34.446 32.500 -0.248 0.000 1.155 174 K HN 0.615 nan 8.250 nan 0.000 0.428 175 S N 1.037 116.552 115.700 -0.309 0.000 2.536 175 S HA 0.430 4.900 4.470 0.000 0.000 0.271 175 S C -0.993 173.440 174.600 -0.278 0.000 1.134 175 S CA -1.199 56.825 58.200 -0.293 0.000 0.897 175 S CB 1.059 64.215 63.200 -0.073 0.000 1.094 175 S HN 0.444 nan 8.310 nan 0.000 0.473 176 N N 1.748 120.163 118.700 -0.476 0.000 2.513 176 N HA 0.702 5.442 4.740 0.000 0.000 0.274 176 N C -0.403 174.751 175.510 -0.594 0.000 1.189 176 N CA -0.164 52.508 53.050 -0.630 0.000 0.975 176 N CB 1.557 39.321 38.487 -1.206 0.000 1.157 176 N HN 0.957 nan 8.380 nan 0.000 0.465 177 S N -1.171 114.376 115.700 -0.254 0.000 2.547 177 S HA 0.830 5.301 4.470 0.000 0.000 0.270 177 S C -1.412 173.324 174.600 0.228 0.000 1.150 177 S CA -1.035 57.174 58.200 0.015 0.000 0.850 177 S CB 1.574 64.803 63.200 0.048 0.000 1.118 177 S HN 0.666 nan 8.310 nan 0.000 0.461 178 A N 1.272 124.287 122.820 0.325 0.000 2.435 178 A HA 0.872 5.192 4.320 0.000 0.000 0.304 178 A C -1.060 176.817 177.584 0.488 0.000 1.064 178 A CA -0.872 51.404 52.037 0.399 0.000 0.727 178 A CB 1.740 21.020 19.000 0.466 0.000 1.284 178 A HN 1.182 nan 8.150 nan 0.000 0.415 179 V N 0.811 121.033 119.914 0.513 0.000 2.555 179 V HA 0.778 4.898 4.120 0.000 0.000 0.302 179 V C 0.299 176.745 176.094 0.588 0.000 1.038 179 V CA -0.093 62.548 62.300 0.568 0.000 0.887 179 V CB 1.470 33.577 31.823 0.473 0.000 0.991 179 V HN 1.378 nan 8.190 nan 0.000 0.434 180 A N 4.610 127.759 122.820 0.549 0.000 2.414 180 A HA 0.985 5.305 4.320 0.000 0.000 0.306 180 A C -1.359 176.491 177.584 0.444 0.000 1.054 180 A CA -0.592 51.598 52.037 0.255 0.000 0.724 180 A CB 1.410 20.300 19.000 -0.183 0.000 1.267 180 A HN 1.269 nan 8.150 nan 0.000 0.418 181 W N 0.762 122.106 121.300 0.074 0.000 3.118 181 W HA 0.808 5.469 4.660 0.000 0.000 0.328 181 W C -0.778 175.522 176.519 -0.364 0.000 1.239 181 W CA -0.580 56.741 57.345 -0.039 0.000 1.176 181 W CB 1.075 30.556 29.460 0.035 0.000 1.433 181 W HN 0.917 nan 8.180 nan 0.000 0.562 182 S N 0.384 115.856 115.700 -0.379 0.000 2.556 182 S HA 0.290 4.760 4.470 0.000 0.000 0.271 182 S C -0.140 174.405 174.600 -0.092 0.000 1.135 182 S CA -0.588 57.306 58.200 -0.510 0.000 0.858 182 S CB 1.210 63.632 63.200 -1.296 0.000 1.114 182 S HN 0.556 nan 8.310 nan 0.000 0.468 183 N N 1.696 120.388 118.700 -0.014 0.000 2.459 183 N HA 0.042 4.782 4.740 0.000 0.000 0.181 183 N C 0.212 175.735 175.510 0.022 0.000 1.046 183 N CA 0.608 53.688 53.050 0.051 0.000 0.904 183 N CB -0.161 38.372 38.487 0.076 0.000 0.964 183 N HN 0.664 nan 8.380 nan 0.000 0.444 184 K N -0.689 119.701 120.400 -0.017 0.000 2.118 184 K HA 0.360 4.681 4.320 0.000 0.000 0.264 184 K C 0.800 177.446 176.600 0.078 0.000 1.000 184 K CA -0.447 55.856 56.287 0.026 0.000 0.929 184 K CB 1.624 34.135 32.500 0.017 0.000 1.021 184 K HN -0.282 nan 8.250 nan 0.000 0.463 185 S N 0.149 115.892 115.700 0.071 0.000 2.387 185 S HA -0.123 4.347 4.470 0.000 0.000 0.226 185 S C 0.227 174.884 174.600 0.096 0.000 1.026 185 S CA 1.161 59.407 58.200 0.077 0.000 0.972 185 S CB -0.237 62.993 63.200 0.051 0.000 0.814 185 S HN 0.773 nan 8.310 nan 0.000 0.477 186 D N 0.540 120.998 120.400 0.096 0.000 2.772 186 D HA 0.236 4.877 4.640 0.000 0.000 0.273 186 D C -1.410 174.971 176.300 0.135 0.000 1.233 186 D CA -0.441 53.611 54.000 0.086 0.000 0.984 186 D CB -0.335 40.491 40.800 0.043 0.000 1.000 186 D HN 0.191 nan 8.370 nan 0.000 0.514 187 F N 1.981 121.931 119.950 -0.001 0.000 2.434 187 F HA 0.618 5.146 4.527 0.001 0.000 0.367 187 F C -0.919 174.882 175.800 0.002 0.000 1.093 187 F CA -1.011 56.983 58.000 -0.011 0.000 1.085 187 F CB 0.816 39.815 39.000 -0.002 0.000 1.322 187 F HN 0.127 nan 8.300 nan 0.000 0.452 188 A N 4.539 127.121 122.820 -0.396 0.000 2.271 188 A HA 0.392 4.712 4.320 0.000 0.000 0.317 188 A C 0.986 178.310 177.584 -0.434 0.000 1.245 188 A CA -0.535 51.329 52.037 -0.288 0.000 0.857 188 A CB 0.101 19.004 19.000 -0.162 0.000 1.175 188 A HN 1.021 nan 8.150 nan 0.000 0.512 189 c N 1.974 120.398 118.600 -0.294 0.000 2.385 189 c HA -0.266 4.305 4.570 0.000 0.000 0.275 189 c C 3.096 177.123 174.090 -0.105 0.000 1.199 189 c CA 1.737 57.952 56.329 -0.189 0.000 1.782 189 c CB -1.561 40.981 42.510 0.052 0.000 2.068 189 c HN 0.978 nan 8.230 nan 0.000 0.471 190 A N 1.975 124.740 122.820 -0.093 0.000 1.985 190 A HA -0.274 4.047 4.320 0.000 0.000 0.223 190 A C 1.698 179.128 177.584 -0.257 0.000 1.189 190 A CA 2.416 54.340 52.037 -0.188 0.000 0.658 190 A CB -0.823 18.004 19.000 -0.288 0.000 0.820 190 A HN 0.931 nan 8.150 nan 0.000 0.464 191 N N -1.478 117.072 118.700 -0.250 0.000 2.204 191 N HA 0.385 5.125 4.740 0.000 0.000 0.219 191 N C 1.346 176.711 175.510 -0.241 0.000 1.151 191 N CA 0.660 53.572 53.050 -0.230 0.000 0.867 191 N CB 0.319 38.676 38.487 -0.216 0.000 1.043 191 N HN 0.356 nan 8.380 nan 0.000 0.516 192 A N 1.348 123.979 122.820 -0.316 0.000 1.902 192 A HA -0.023 4.298 4.320 0.000 0.000 0.217 192 A C 0.987 178.283 177.584 -0.480 0.000 1.181 192 A CA 0.970 52.737 52.037 -0.449 0.000 0.623 192 A CB -0.684 17.966 19.000 -0.584 0.000 0.818 192 A HN 0.271 nan 8.150 nan 0.000 0.443 193 F N 0.083 119.957 119.950 -0.128 0.000 2.730 193 F HA 0.200 4.728 4.527 0.001 0.000 0.295 193 F C 1.366 177.054 175.800 -0.185 0.000 1.143 193 F CA -0.449 57.436 58.000 -0.192 0.000 1.367 193 F CB -0.161 38.589 39.000 -0.417 0.000 0.970 193 F HN 0.093 nan 8.300 nan 0.000 0.514 194 N N 0.573 119.246 118.700 -0.045 0.000 2.272 194 N HA -0.195 4.545 4.740 0.000 0.000 0.185 194 N C 1.708 177.190 175.510 -0.047 0.000 1.014 194 N CA 0.864 53.879 53.050 -0.059 0.000 0.870 194 N CB -0.276 38.160 38.487 -0.085 0.000 0.975 194 N HN 0.187 nan 8.380 nan 0.000 0.433 195 N N -0.094 118.581 118.700 -0.042 0.000 2.515 195 N HA 0.028 4.769 4.740 0.000 0.000 0.185 195 N C -0.706 174.795 175.510 -0.015 0.000 1.109 195 N CA 0.189 53.220 53.050 -0.032 0.000 0.903 195 N CB 0.180 38.645 38.487 -0.037 0.000 0.969 195 N HN -0.022 nan 8.380 nan 0.000 0.450 196 S N -0.179 115.514 115.700 -0.012 0.000 2.549 196 S HA 0.445 4.915 4.470 0.000 0.000 0.297 196 S C 0.204 174.778 174.600 -0.044 0.000 1.115 196 S CA -0.694 57.494 58.200 -0.020 0.000 1.059 196 S CB 1.573 64.757 63.200 -0.026 0.000 1.046 196 S HN 0.091 nan 8.310 nan 0.000 0.506 197 I N 3.779 124.331 120.570 -0.030 0.000 2.278 197 I HA 0.170 4.340 4.170 0.000 0.000 0.300 197 I C 0.317 176.416 176.117 -0.030 0.000 1.174 197 I CA -0.110 61.176 61.300 -0.024 0.000 1.347 197 I CB -0.846 37.149 38.000 -0.008 0.000 1.473 197 I HN 0.521 nan 8.210 nan 0.000 0.595 198 I N 3.875 124.412 120.570 -0.054 0.000 2.662 198 I HA 0.505 4.675 4.170 0.000 0.000 0.291 198 I C -2.273 173.861 176.117 0.028 0.000 1.046 198 I CA -2.227 59.043 61.300 -0.050 0.000 1.361 198 I CB -0.066 37.826 38.000 -0.181 0.000 1.429 198 I HN 0.148 nan 8.210 nan 0.000 0.558 199 P HA 0.044 nan 4.420 nan 0.000 0.266 199 P C -0.052 177.298 177.300 0.083 0.000 1.195 199 P CA -0.017 63.132 63.100 0.081 0.000 0.768 199 P CB 0.431 32.195 31.700 0.107 0.000 0.838 200 E N 1.485 121.727 120.200 0.071 0.000 2.482 200 E HA -0.108 4.243 4.350 0.000 0.000 0.196 200 E C 0.396 177.055 176.600 0.098 0.000 1.047 200 E CA 0.925 57.372 56.400 0.077 0.000 0.869 200 E CB -0.369 29.363 29.700 0.052 0.000 0.836 200 E HN 0.647 nan 8.360 nan 0.000 0.520 201 D N -0.637 119.819 120.400 0.094 0.000 2.424 201 D HA 0.004 4.645 4.640 0.000 0.000 0.220 201 D C -0.145 176.223 176.300 0.113 0.000 1.150 201 D CA -0.282 53.778 54.000 0.100 0.000 0.831 201 D CB -0.028 40.815 40.800 0.072 0.000 0.981 201 D HN -0.324 nan 8.370 nan 0.000 0.500 202 T N 1.107 115.726 114.554 0.108 0.000 2.908 202 T HA 0.001 4.352 4.350 0.000 0.000 0.301 202 T C -0.398 174.257 174.700 -0.075 0.000 1.019 202 T CA -0.156 61.939 62.100 -0.008 0.000 1.152 202 T CB 0.106 68.915 68.868 -0.098 0.000 0.966 202 T HN 0.157 nan 8.240 nan 0.000 0.540 203 F N 4.801 124.565 119.950 -0.310 0.000 2.421 203 F HA 0.468 4.995 4.527 0.001 0.000 0.358 203 F C -0.991 174.526 175.800 -0.471 0.000 1.115 203 F CA -1.901 55.954 58.000 -0.241 0.000 1.160 203 F CB -0.130 38.790 39.000 -0.134 0.000 1.123 203 F HN 0.429 nan 8.300 nan 0.000 0.508 204 F N 7.580 127.227 119.950 -0.504 0.000 2.359 204 F HA 0.355 4.882 4.527 0.000 0.000 0.370 204 F C -1.927 173.453 175.800 -0.700 0.000 1.077 204 F CA -2.210 55.473 58.000 -0.529 0.000 1.136 204 F CB 0.324 39.183 39.000 -0.236 0.000 1.387 204 F HN 0.354 nan 8.300 nan 0.000 0.468 205 P HA 0.056 nan 4.420 nan 0.000 0.263 205 P C 0.005 177.239 177.300 -0.109 0.000 1.195 205 P CA 0.068 62.900 63.100 -0.448 0.000 0.762 205 P CB 1.032 32.592 31.700 -0.233 0.000 0.799 206 S N 0.000 115.688 115.700 -0.020 0.000 2.498 206 S HA 0.000 4.470 4.470 0.000 0.000 0.327 206 S CA 0.000 58.205 58.200 0.009 0.000 1.107 206 S CB 0.000 63.216 63.200 0.027 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517