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 2ian_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSXXXXXXXH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.691 174.700 -0.015 0.000 1.109 3 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 4 R N 1.906 122.397 120.500 -0.014 0.000 2.843 4 R HA 0.775 5.116 4.340 0.002 0.000 0.232 4 R C -2.383 173.883 176.300 -0.056 0.000 1.305 4 R CA -1.569 54.519 56.100 -0.019 0.000 1.096 4 R CB -0.359 29.945 30.300 0.006 0.000 1.455 4 R HN 0.427 nan 8.270 nan 0.000 0.520 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -1.092 176.006 177.300 -0.337 0.000 1.218 5 P CA -0.319 62.649 63.100 -0.219 0.000 0.780 5 P CB 0.692 32.257 31.700 -0.226 0.000 0.901 6 R N 1.367 121.587 120.500 -0.466 0.000 2.664 6 R HA 0.657 4.998 4.340 0.002 0.000 0.286 6 R C -0.766 175.112 176.300 -0.704 0.000 0.967 6 R CA -0.387 55.472 56.100 -0.402 0.000 0.933 6 R CB 0.821 31.011 30.300 -0.183 0.000 1.146 6 R HN 0.378 nan 8.270 nan 0.000 0.468 7 F N 2.612 122.594 119.950 0.054 0.000 2.529 7 F HA 0.529 5.057 4.527 0.002 0.000 0.320 7 F C -0.732 175.138 175.800 0.116 0.000 1.118 7 F CA -0.988 57.067 58.000 0.091 0.000 0.915 7 F CB 1.602 40.716 39.000 0.191 0.000 1.161 7 F HN 0.147 nan 8.300 nan 0.000 0.445 8 L N 4.309 125.670 121.223 0.229 0.000 2.385 8 L HA 0.537 4.878 4.340 0.002 0.000 0.273 8 L C -1.758 175.336 176.870 0.372 0.000 0.990 8 L CA -0.556 54.411 54.840 0.211 0.000 0.821 8 L CB 1.878 43.970 42.059 0.055 0.000 1.279 8 L HN 0.773 nan 8.230 nan 0.000 0.412 9 W N 6.426 127.836 121.300 0.182 0.000 2.656 9 W HA 0.524 5.185 4.660 0.001 0.000 0.327 9 W C -1.586 175.007 176.519 0.124 0.000 1.041 9 W CA -0.551 56.914 57.345 0.200 0.000 1.229 9 W CB 1.994 31.573 29.460 0.198 0.000 1.397 9 W HN 0.572 nan 8.180 nan 0.000 0.479 10 Q N 4.740 124.288 119.800 -0.420 0.000 2.330 10 Q HA 0.379 4.720 4.340 0.002 0.000 0.269 10 Q C -1.271 174.406 176.000 -0.538 0.000 1.022 10 Q CA -1.026 54.573 55.803 -0.340 0.000 0.796 10 Q CB 3.256 31.873 28.738 -0.200 0.000 1.271 10 Q HN 0.361 nan 8.270 nan 0.000 0.450 11 L N 2.531 123.583 121.223 -0.286 0.000 2.329 11 L HA 0.539 4.880 4.340 0.002 0.000 0.279 11 L C -1.376 175.364 176.870 -0.216 0.000 1.014 11 L CA -0.045 54.633 54.840 -0.269 0.000 0.814 11 L CB 1.279 43.269 42.059 -0.115 0.000 1.257 11 L HN 0.454 nan 8.230 nan 0.000 0.424 12 K N 4.940 125.143 120.400 -0.328 0.000 2.535 12 K HA 0.459 4.780 4.320 0.002 0.000 0.250 12 K C -1.746 174.655 176.600 -0.331 0.000 0.948 12 K CA -0.319 55.851 56.287 -0.196 0.000 0.796 12 K CB 1.854 34.297 32.500 -0.097 0.000 1.216 12 K HN 0.293 nan 8.250 nan 0.000 0.432 13 F N 2.089 122.106 119.950 0.112 0.000 2.375 13 F HA 0.286 4.814 4.527 0.002 0.000 0.361 13 F C 0.244 176.154 175.800 0.182 0.000 1.117 13 F CA -0.619 57.482 58.000 0.167 0.000 1.037 13 F CB 1.378 40.514 39.000 0.227 0.000 1.192 13 F HN 0.294 nan 8.300 nan 0.000 0.452 14 E N 2.522 122.902 120.200 0.301 0.000 2.166 14 E HA 0.471 4.822 4.350 0.002 0.000 0.275 14 E C -1.247 175.481 176.600 0.212 0.000 0.941 14 E CA -0.710 55.811 56.400 0.202 0.000 0.784 14 E CB 1.717 31.544 29.700 0.211 0.000 1.115 14 E HN 0.476 nan 8.360 nan 0.000 0.399 15 c N 3.484 122.110 118.600 0.043 0.000 2.271 15 c HA 0.310 4.881 4.570 0.002 0.000 0.323 15 c C -0.281 173.556 174.090 -0.423 0.000 1.245 15 c CA -0.642 55.596 56.329 -0.153 0.000 1.548 15 c CB -0.412 42.003 42.510 -0.158 0.000 2.214 15 c HN 0.677 nan 8.230 nan 0.000 0.477 16 H N 2.334 121.091 119.070 -0.521 0.000 2.476 16 H HA 0.385 4.942 4.556 0.002 0.000 0.328 16 H C -0.990 173.739 175.328 -0.999 0.000 1.073 16 H CA -0.012 55.702 56.048 -0.557 0.000 1.229 16 H CB 1.257 30.833 29.762 -0.309 0.000 1.432 16 H HN 0.530 nan 8.280 nan 0.000 0.477 17 F N 3.666 123.294 119.950 -0.536 0.000 2.426 17 F HA 0.282 4.810 4.527 0.002 0.000 0.348 17 F C -0.395 175.011 175.800 -0.656 0.000 1.124 17 F CA -0.753 56.964 58.000 -0.471 0.000 1.008 17 F CB 0.756 39.681 39.000 -0.126 0.000 1.139 17 F HN 0.338 nan 8.300 nan 0.000 0.452 18 F N 1.226 121.276 119.950 0.166 0.000 2.450 18 F HA 0.319 4.847 4.527 0.002 0.000 0.332 18 F C 0.727 176.574 175.800 0.077 0.000 1.093 18 F CA -1.618 56.444 58.000 0.103 0.000 1.003 18 F CB 0.859 39.891 39.000 0.053 0.000 1.151 18 F HN 0.503 nan 8.300 nan 0.000 0.474 19 N N 2.124 120.955 118.700 0.217 0.000 2.722 19 N HA -0.177 4.564 4.740 0.002 0.000 0.274 19 N C 0.349 175.911 175.510 0.086 0.000 0.987 19 N CA 1.279 54.404 53.050 0.126 0.000 0.817 19 N CB -0.766 37.784 38.487 0.104 0.000 0.921 19 N HN 1.231 nan 8.380 nan 0.000 0.565 20 G N 0.179 109.025 108.800 0.077 0.000 2.527 20 G HA2 -0.315 3.646 3.960 0.002 0.000 0.262 20 G HA3 -0.315 3.646 3.960 0.002 0.000 0.262 20 G C 0.641 175.414 174.900 -0.213 0.000 1.153 20 G CA 1.093 46.189 45.100 -0.007 0.000 0.954 20 G HN 1.399 nan 8.290 nan 0.000 0.552 21 T N -0.890 113.487 114.554 -0.294 0.000 3.134 21 T HA 0.454 4.805 4.350 0.002 0.000 0.260 21 T C 1.624 176.315 174.700 -0.016 0.000 1.027 21 T CA 1.259 63.220 62.100 -0.233 0.000 0.913 21 T CB 0.626 69.270 68.868 -0.374 0.000 1.046 21 T HN 1.036 nan 8.240 nan 0.000 0.553 22 E N 1.886 122.098 120.200 0.020 0.000 2.058 22 E HA -0.140 4.211 4.350 0.002 0.000 0.194 22 E C 1.315 177.960 176.600 0.075 0.000 0.997 22 E CA 0.554 56.981 56.400 0.045 0.000 0.801 22 E CB 0.048 29.774 29.700 0.043 0.000 0.746 22 E HN 0.524 nan 8.360 nan 0.000 0.450 23 R N 0.087 120.674 120.500 0.146 0.000 2.637 23 R HA 0.529 4.870 4.340 0.002 0.000 0.291 23 R C -1.752 174.748 176.300 0.333 0.000 0.963 23 R CA -0.718 55.478 56.100 0.161 0.000 0.901 23 R CB 2.036 32.366 30.300 0.049 0.000 1.160 23 R HN 0.095 nan 8.270 nan 0.000 0.457 24 V N 3.770 123.815 119.914 0.219 0.000 2.851 24 V HA 0.518 4.639 4.120 0.002 0.000 0.307 24 V C -1.023 175.148 176.094 0.129 0.000 1.129 24 V CA -0.919 61.467 62.300 0.143 0.000 0.932 24 V CB 1.943 33.752 31.823 -0.023 0.000 1.024 24 V HN 0.810 nan 8.190 nan 0.000 0.426 25 R N 3.543 124.134 120.500 0.152 0.000 2.514 25 R HA 0.736 5.077 4.340 0.002 0.000 0.296 25 R C -2.086 174.259 176.300 0.076 0.000 1.012 25 R CA -0.666 55.503 56.100 0.115 0.000 0.897 25 R CB 1.888 32.288 30.300 0.165 0.000 1.184 25 R HN 0.664 nan 8.270 nan 0.000 0.440 26 L N 5.170 126.445 121.223 0.088 0.000 2.295 26 L HA 0.525 4.866 4.340 0.002 0.000 0.285 26 L C -1.666 175.292 176.870 0.147 0.000 1.035 26 L CA -0.612 54.330 54.840 0.170 0.000 0.806 26 L CB 1.524 43.737 42.059 0.257 0.000 1.214 26 L HN 0.702 nan 8.230 nan 0.000 0.426 27 L N 5.037 126.371 121.223 0.185 0.000 2.377 27 L HA 0.493 4.834 4.340 0.002 0.000 0.270 27 L C -0.715 176.238 176.870 0.138 0.000 0.991 27 L CA -0.150 54.756 54.840 0.109 0.000 0.851 27 L CB 1.412 43.498 42.059 0.045 0.000 1.218 27 L HN 0.793 nan 8.230 nan 0.000 0.420 28 E N 5.728 126.004 120.200 0.126 0.000 2.174 28 E HA 0.509 4.860 4.350 0.002 0.000 0.282 28 E C -1.118 175.436 176.600 -0.076 0.000 0.992 28 E CA -0.607 55.777 56.400 -0.027 0.000 0.803 28 E CB 0.757 30.499 29.700 0.069 0.000 1.090 28 E HN 0.602 nan 8.360 nan 0.000 0.396 29 R N 3.412 123.804 120.500 -0.180 0.000 2.686 29 R HA 0.517 4.859 4.340 0.002 0.000 0.283 29 R C -1.160 175.024 176.300 -0.194 0.000 0.978 29 R CA -0.835 55.197 56.100 -0.113 0.000 0.897 29 R CB 1.735 31.982 30.300 -0.088 0.000 1.192 29 R HN 0.479 nan 8.270 nan 0.000 0.457 30 C N 2.956 122.169 119.300 -0.144 0.000 2.379 30 C HA 0.644 5.105 4.460 0.002 0.000 0.323 30 C C -0.381 174.377 174.990 -0.387 0.000 1.262 30 C CA -0.643 58.151 59.018 -0.374 0.000 1.581 30 C CB 0.375 28.019 27.740 -0.160 0.000 2.221 30 C HN 0.685 nan 8.230 nan 0.000 0.497 31 I N 3.338 123.549 120.570 -0.598 0.000 2.478 31 I HA 0.306 4.477 4.170 0.002 0.000 0.287 31 I C -0.783 175.187 176.117 -0.244 0.000 1.042 31 I CA -0.375 60.744 61.300 -0.302 0.000 1.067 31 I CB 0.917 38.801 38.000 -0.193 0.000 1.233 31 I HN 0.588 nan 8.210 nan 0.000 0.431 32 Y N 6.191 126.436 120.300 -0.091 0.000 2.331 32 Y HA 0.395 4.947 4.550 0.002 0.000 0.338 32 Y C 0.659 176.629 175.900 0.117 0.000 0.992 32 Y CA -1.043 57.149 58.100 0.154 0.000 1.121 32 Y CB 0.905 39.582 38.460 0.361 0.000 1.184 32 Y HN 0.729 nan 8.280 nan 0.000 0.469 33 N N 5.896 124.312 118.700 -0.472 0.000 2.705 33 N HA -0.343 4.398 4.740 0.002 0.000 0.255 33 N C 0.410 175.810 175.510 -0.183 0.000 1.008 33 N CA 1.012 53.815 53.050 -0.412 0.000 0.742 33 N CB -0.407 37.711 38.487 -0.616 0.000 0.906 33 N HN 0.931 nan 8.380 nan 0.000 0.541 34 Q N -1.561 118.172 119.800 -0.113 0.000 2.253 34 Q HA -0.320 4.021 4.340 0.002 0.000 0.186 34 Q C -0.286 175.688 176.000 -0.043 0.000 0.624 34 Q CA 2.033 57.794 55.803 -0.069 0.000 1.417 34 Q CB -0.567 28.134 28.738 -0.061 0.000 1.543 34 Q HN 0.785 nan 8.270 nan 0.000 0.809 35 E N 1.368 121.554 120.200 -0.024 0.000 2.109 35 E HA 0.255 4.606 4.350 0.002 0.000 0.278 35 E C -0.635 175.983 176.600 0.030 0.000 0.954 35 E CA -0.268 56.142 56.400 0.017 0.000 0.779 35 E CB 0.904 30.635 29.700 0.052 0.000 1.093 35 E HN 0.250 nan 8.360 nan 0.000 0.401 36 E N 2.641 122.846 120.200 0.008 0.000 2.414 36 E HA -0.043 4.308 4.350 0.002 0.000 0.263 36 E C 0.182 176.814 176.600 0.054 0.000 1.000 36 E CA 0.544 56.948 56.400 0.006 0.000 0.914 36 E CB 0.657 30.357 29.700 -0.001 0.000 0.948 36 E HN 0.676 nan 8.360 nan 0.000 0.444 37 S N 2.783 118.529 115.700 0.077 0.000 2.663 37 S HA 0.197 4.668 4.470 0.002 0.000 0.247 37 S C 0.006 174.691 174.600 0.141 0.000 1.074 37 S CA -0.202 58.072 58.200 0.122 0.000 0.955 37 S CB 1.151 64.458 63.200 0.179 0.000 0.901 37 S HN 0.310 nan 8.310 nan 0.000 0.505 38 V N 1.782 121.799 119.914 0.172 0.000 3.167 38 V HA 0.786 4.907 4.120 0.002 0.000 0.293 38 V C -2.244 174.015 176.094 0.276 0.000 1.379 38 V CA -0.836 61.617 62.300 0.256 0.000 1.019 38 V CB 2.333 34.365 31.823 0.348 0.000 1.115 38 V HN 0.858 nan 8.190 nan 0.000 0.442 39 R N 3.771 124.457 120.500 0.309 0.000 2.604 39 R HA 0.553 4.894 4.340 0.002 0.000 0.261 39 R C -2.330 174.037 176.300 0.111 0.000 1.080 39 R CA -0.671 55.541 56.100 0.187 0.000 0.917 39 R CB 1.378 31.716 30.300 0.064 0.000 1.252 39 R HN 0.683 nan 8.270 nan 0.000 0.456 40 F N 3.109 122.891 119.950 -0.280 0.000 2.404 40 F HA 0.389 4.917 4.527 0.001 0.000 0.354 40 F C -0.734 174.936 175.800 -0.216 0.000 1.122 40 F CA -0.555 57.143 58.000 -0.503 0.000 1.080 40 F CB 1.367 39.754 39.000 -1.021 0.000 1.131 40 F HN 0.647 nan 8.300 nan 0.000 0.471 41 D N 3.553 123.508 120.400 -0.741 0.000 2.256 41 D HA 0.101 4.742 4.640 0.002 0.000 0.240 41 D C 0.724 176.504 176.300 -0.866 0.000 1.062 41 D CA -0.065 53.605 54.000 -0.550 0.000 0.832 41 D CB 2.054 42.660 40.800 -0.322 0.000 1.135 41 D HN 0.598 nan 8.370 nan 0.000 0.484 42 S N 2.792 118.200 115.700 -0.486 0.000 2.515 42 S HA -0.092 4.379 4.470 0.002 0.000 0.231 42 S C 0.736 175.201 174.600 -0.225 0.000 0.987 42 S CA 0.565 58.575 58.200 -0.317 0.000 0.936 42 S CB 0.088 63.331 63.200 0.071 0.000 0.766 42 S HN 0.398 nan 8.310 nan 0.000 0.528 43 D N 0.664 120.931 120.400 -0.223 0.000 2.340 43 D HA 0.198 4.839 4.640 0.002 0.000 0.220 43 D C 1.437 177.631 176.300 -0.177 0.000 1.039 43 D CA 0.233 54.137 54.000 -0.161 0.000 0.866 43 D CB 0.762 41.477 40.800 -0.142 0.000 0.913 43 D HN 0.373 nan 8.370 nan 0.000 0.523 44 V N -0.893 118.859 119.914 -0.270 0.000 2.908 44 V HA 0.268 4.389 4.120 0.002 0.000 0.240 44 V C 1.849 177.823 176.094 -0.200 0.000 1.117 44 V CA 0.976 63.141 62.300 -0.226 0.000 1.133 44 V CB 0.572 32.250 31.823 -0.241 0.000 0.857 44 V HN 0.286 nan 8.190 nan 0.000 0.478 45 G N 1.202 109.793 108.800 -0.347 0.000 2.194 45 G HA2 -0.196 3.765 3.960 0.002 0.000 0.236 45 G HA3 -0.196 3.765 3.960 0.002 0.000 0.236 45 G C 0.103 175.144 174.900 0.235 0.000 0.987 45 G CA 0.352 45.419 45.100 -0.055 0.000 0.635 45 G HN 0.709 nan 8.290 nan 0.000 0.520 46 E N -0.985 119.244 120.200 0.048 0.000 2.430 46 E HA 0.635 4.987 4.350 0.002 0.000 0.279 46 E C -0.885 175.866 176.600 0.250 0.000 1.003 46 E CA -1.426 55.181 56.400 0.344 0.000 0.801 46 E CB 0.843 30.693 29.700 0.249 0.000 1.313 46 E HN 0.167 nan 8.360 nan 0.000 0.459 47 Y N 0.576 121.115 120.300 0.398 0.000 2.497 47 Y HA 0.261 4.812 4.550 0.001 0.000 0.334 47 Y C 0.675 176.683 175.900 0.180 0.000 1.199 47 Y CA -0.084 58.211 58.100 0.325 0.000 1.425 47 Y CB 0.751 39.462 38.460 0.418 0.000 1.291 47 Y HN 0.128 nan 8.280 nan 0.000 0.562 48 R N 1.497 122.159 120.500 0.269 0.000 2.686 48 R HA 0.618 4.959 4.340 0.002 0.000 0.286 48 R C -0.959 175.448 176.300 0.179 0.000 0.969 48 R CA -1.194 55.010 56.100 0.173 0.000 0.898 48 R CB 1.936 32.286 30.300 0.083 0.000 1.183 48 R HN 0.744 nan 8.270 nan 0.000 0.456 49 A N 2.152 125.054 122.820 0.135 0.000 2.454 49 A HA 0.231 4.552 4.320 0.002 0.000 0.260 49 A C 1.088 178.723 177.584 0.085 0.000 1.106 49 A CA -0.358 51.747 52.037 0.113 0.000 0.780 49 A CB 0.485 19.532 19.000 0.079 0.000 1.044 49 A HN 0.528 nan 8.150 nan 0.000 0.498 50 V N 2.411 122.377 119.914 0.087 0.000 2.599 50 V HA 0.012 4.133 4.120 0.002 0.000 0.245 50 V C 1.492 177.619 176.094 0.055 0.000 1.046 50 V CA 2.177 64.514 62.300 0.062 0.000 1.065 50 V CB -0.480 31.379 31.823 0.060 0.000 0.703 50 V HN 1.053 nan 8.190 nan 0.000 0.464 51 T N -4.508 110.086 114.554 0.066 0.000 2.864 51 T HA 0.382 4.733 4.350 0.002 0.000 0.289 51 T C 0.620 175.355 174.700 0.058 0.000 1.082 51 T CA -0.596 61.540 62.100 0.060 0.000 1.009 51 T CB 1.966 70.874 68.868 0.068 0.000 1.234 51 T HN -0.077 nan 8.240 nan 0.000 0.526 52 E N 0.039 120.268 120.200 0.048 0.000 2.106 52 E HA -0.034 4.318 4.350 0.002 0.000 0.192 52 E C 2.010 178.630 176.600 0.034 0.000 0.984 52 E CA 0.477 56.898 56.400 0.036 0.000 0.806 52 E CB -0.462 29.255 29.700 0.028 0.000 0.750 52 E HN 0.563 nan 8.360 nan 0.000 0.458 53 L N 0.322 121.576 121.223 0.052 0.000 2.054 53 L HA -0.225 4.116 4.340 0.002 0.000 0.220 53 L C 1.967 178.858 176.870 0.034 0.000 1.081 53 L CA 2.162 57.033 54.840 0.051 0.000 0.780 53 L CB -0.735 41.387 42.059 0.106 0.000 0.893 53 L HN 0.215 nan 8.230 nan 0.000 0.438 54 G N -1.609 107.227 108.800 0.060 0.000 2.985 54 G HA2 -0.153 3.808 3.960 0.002 0.000 0.209 54 G HA3 -0.153 3.808 3.960 0.002 0.000 0.209 54 G C 1.559 176.462 174.900 0.004 0.000 1.165 54 G CA 0.287 45.418 45.100 0.051 0.000 0.776 54 G HN 0.355 nan 8.290 nan 0.000 0.541 55 R N 1.055 121.557 120.500 0.004 0.000 2.103 55 R HA -0.102 4.239 4.340 0.002 0.000 0.242 55 R C -0.291 175.978 176.300 -0.052 0.000 1.142 55 R CA 1.757 57.854 56.100 -0.006 0.000 0.960 55 R CB -0.768 29.534 30.300 0.002 0.000 0.858 55 R HN 0.268 nan 8.270 nan 0.000 0.439 56 P HA -0.128 nan 4.420 nan 0.000 0.218 56 P C 0.143 177.302 177.300 -0.235 0.000 1.148 56 P CA 1.445 64.461 63.100 -0.139 0.000 0.822 56 P CB -0.049 31.556 31.700 -0.159 0.000 0.784 57 D N -0.436 119.762 120.400 -0.336 0.000 2.103 57 D HA -0.064 4.577 4.640 0.002 0.000 0.199 57 D C 2.027 177.986 176.300 -0.569 0.000 0.978 57 D CA 1.325 54.880 54.000 -0.742 0.000 0.829 57 D CB -0.748 39.551 40.800 -0.835 0.000 0.981 57 D HN 0.069 nan 8.370 nan 0.000 0.464 58 A N 1.477 124.208 122.820 -0.147 0.000 1.908 58 A HA -0.236 4.085 4.320 0.002 0.000 0.218 58 A C 2.120 179.730 177.584 0.043 0.000 1.181 58 A CA 1.571 53.658 52.037 0.082 0.000 0.627 58 A CB -0.604 18.494 19.000 0.162 0.000 0.818 58 A HN 0.175 nan 8.150 nan 0.000 0.445 59 E N -1.863 118.330 120.200 -0.012 0.000 2.051 59 E HA -0.202 4.149 4.350 0.002 0.000 0.192 59 E C 1.936 178.544 176.600 0.012 0.000 0.991 59 E CA 1.475 57.884 56.400 0.014 0.000 0.799 59 E CB -0.292 29.411 29.700 0.004 0.000 0.748 59 E HN 0.761 nan 8.360 nan 0.000 0.449 60 Y N 0.084 120.260 120.300 -0.207 0.000 2.163 60 Y HA -0.226 4.326 4.550 0.002 0.000 0.288 60 Y C 1.823 177.676 175.900 -0.078 0.000 1.136 60 Y CA 1.366 59.340 58.100 -0.210 0.000 1.147 60 Y CB -0.317 37.914 38.460 -0.383 0.000 0.987 60 Y HN 0.141 nan 8.280 nan 0.000 0.509 61 W N 0.796 121.918 121.300 -0.296 0.000 2.388 61 W HA -0.156 4.505 4.660 0.001 0.000 0.294 61 W C 1.854 178.225 176.519 -0.248 0.000 1.212 61 W CA 1.202 58.276 57.345 -0.452 0.000 1.271 61 W CB -1.364 27.599 29.460 -0.828 0.000 1.126 61 W HN 0.190 nan 8.180 nan 0.000 0.535 62 N N 0.141 118.906 118.700 0.109 0.000 2.519 62 N HA -0.124 4.617 4.740 0.002 0.000 0.186 62 N C 1.610 177.147 175.510 0.044 0.000 1.062 62 N CA 1.589 54.724 53.050 0.142 0.000 0.910 62 N CB -0.535 38.056 38.487 0.173 0.000 0.958 62 N HN 0.152 nan 8.380 nan 0.000 0.445 63 S N -1.144 114.526 115.700 -0.049 0.000 2.517 63 S HA 0.119 4.590 4.470 0.002 0.000 0.214 63 S C 0.707 175.245 174.600 -0.103 0.000 0.991 63 S CA -0.246 57.915 58.200 -0.066 0.000 0.906 63 S CB 0.238 63.398 63.200 -0.066 0.000 0.789 63 S HN 0.120 nan 8.310 nan 0.000 0.513 64 Q N 1.479 121.189 119.800 -0.150 0.000 2.389 64 Q HA 0.290 4.631 4.340 0.002 0.000 0.244 64 Q C 0.281 176.252 176.000 -0.049 0.000 1.056 64 Q CA -0.229 55.500 55.803 -0.124 0.000 0.908 64 Q CB 0.979 29.619 28.738 -0.162 0.000 1.273 64 Q HN 0.415 nan 8.270 nan 0.000 0.471 65 K N 1.589 121.970 120.400 -0.032 0.000 2.026 65 K HA -0.170 4.151 4.320 0.002 0.000 0.208 65 K C 1.105 177.691 176.600 -0.023 0.000 1.048 65 K CA 1.288 57.567 56.287 -0.013 0.000 0.929 65 K CB 0.214 32.709 32.500 -0.007 0.000 0.713 65 K HN 0.479 nan 8.250 nan 0.000 0.439 66 D N 0.880 121.260 120.400 -0.032 0.000 2.149 66 D HA -0.162 4.479 4.640 0.002 0.000 0.198 66 D C 1.862 178.124 176.300 -0.063 0.000 0.990 66 D CA 0.902 54.877 54.000 -0.041 0.000 0.839 66 D CB -0.085 40.692 40.800 -0.038 0.000 0.948 66 D HN 0.041 nan 8.370 nan 0.000 0.460 67 L N 0.528 121.710 121.223 -0.069 0.000 2.027 67 L HA -0.071 4.270 4.340 0.002 0.000 0.206 67 L C 2.237 179.039 176.870 -0.112 0.000 1.074 67 L CA 1.251 56.032 54.840 -0.098 0.000 0.745 67 L CB -0.497 41.501 42.059 -0.101 0.000 0.898 67 L HN -0.020 nan 8.230 nan 0.000 0.433 68 L N -0.488 120.703 121.223 -0.053 0.000 2.017 68 L HA -0.231 4.110 4.340 0.002 0.000 0.208 68 L C 2.613 179.428 176.870 -0.091 0.000 1.073 68 L CA 1.854 56.660 54.840 -0.056 0.000 0.745 68 L CB -0.518 41.575 42.059 0.058 0.000 0.894 68 L HN 0.426 nan 8.230 nan 0.000 0.432 69 E N -0.320 119.850 120.200 -0.050 0.000 2.110 69 E HA -0.288 4.063 4.350 0.002 0.000 0.193 69 E C 2.215 178.775 176.600 -0.067 0.000 0.988 69 E CA 1.197 57.576 56.400 -0.036 0.000 0.804 69 E CB 0.016 29.704 29.700 -0.020 0.000 0.745 69 E HN 0.376 nan 8.360 nan 0.000 0.458 70 Q N 0.117 119.855 119.800 -0.104 0.000 2.046 70 Q HA -0.216 4.125 4.340 0.002 0.000 0.200 70 Q C 2.200 178.098 176.000 -0.171 0.000 0.975 70 Q CA 1.357 57.084 55.803 -0.126 0.000 0.836 70 Q CB 0.011 28.662 28.738 -0.145 0.000 0.896 70 Q HN 0.073 nan 8.270 nan 0.000 0.428 71 R N 0.272 120.600 120.500 -0.287 0.000 2.105 71 R HA -0.095 4.246 4.340 0.002 0.000 0.239 71 R C 2.334 178.504 176.300 -0.217 0.000 1.135 71 R CA 1.749 57.571 56.100 -0.464 0.000 0.967 71 R CB -0.180 29.442 30.300 -1.131 0.000 0.861 71 R HN 0.277 nan 8.270 nan 0.000 0.442 72 R N -0.915 119.531 120.500 -0.090 0.000 2.115 72 R HA 0.031 4.372 4.340 0.002 0.000 0.230 72 R C 1.973 178.319 176.300 0.076 0.000 1.111 72 R CA 1.279 57.444 56.100 0.109 0.000 0.976 72 R CB -0.151 30.219 30.300 0.116 0.000 0.870 72 R HN 0.198 nan 8.270 nan 0.000 0.445 73 A N 0.823 123.657 122.820 0.023 0.000 2.081 73 A HA 0.180 4.501 4.320 0.002 0.000 0.214 73 A C 2.236 179.850 177.584 0.051 0.000 1.158 73 A CA 0.772 52.828 52.037 0.033 0.000 0.724 73 A CB -0.192 18.814 19.000 0.009 0.000 0.826 73 A HN 0.307 nan 8.150 nan 0.000 0.463 74 A N -0.242 122.600 122.820 0.037 0.000 1.997 74 A HA -0.149 4.172 4.320 0.002 0.000 0.221 74 A C 2.199 179.890 177.584 0.178 0.000 1.172 74 A CA 1.811 53.901 52.037 0.089 0.000 0.645 74 A CB -1.072 17.942 19.000 0.023 0.000 0.813 74 A HN 0.722 nan 8.150 nan 0.000 0.454 75 V N 0.256 120.257 119.914 0.145 0.000 2.380 75 V HA -0.272 3.849 4.120 0.002 0.000 0.251 75 V C 1.826 177.995 176.094 0.124 0.000 1.063 75 V CA 2.806 65.183 62.300 0.129 0.000 1.055 75 V CB -0.479 31.405 31.823 0.102 0.000 0.657 75 V HN 0.657 nan 8.190 nan 0.000 0.455 76 D N -0.947 119.522 120.400 0.114 0.000 2.338 76 D HA -0.043 4.598 4.640 0.002 0.000 0.224 76 D C 2.175 178.557 176.300 0.137 0.000 0.967 76 D CA 1.574 55.641 54.000 0.112 0.000 0.896 76 D CB -0.403 40.446 40.800 0.080 0.000 1.028 76 D HN 0.650 nan 8.370 nan 0.000 0.493 77 T N -1.897 112.730 114.554 0.121 0.000 3.035 77 T HA -0.119 4.232 4.350 0.002 0.000 0.268 77 T C 1.586 176.385 174.700 0.164 0.000 1.109 77 T CA 0.732 62.889 62.100 0.097 0.000 1.119 77 T CB -0.003 68.882 68.868 0.029 0.000 0.900 77 T HN 0.159 nan 8.240 nan 0.000 0.503 78 Y N -0.805 119.536 120.300 0.068 0.000 3.116 78 Y HA 0.309 4.860 4.550 0.002 0.000 0.220 78 Y C 2.299 178.316 175.900 0.195 0.000 0.965 78 Y CA -0.779 57.373 58.100 0.087 0.000 1.476 78 Y CB -0.146 38.309 38.460 -0.009 0.000 1.493 78 Y HN 0.158 nan 8.280 nan 0.000 0.423 79 c N 2.085 120.742 118.600 0.095 0.000 2.491 79 c HA -0.111 4.460 4.570 0.002 0.000 0.283 79 c C 2.651 176.917 174.090 0.293 0.000 1.238 79 c CA 1.764 58.132 56.329 0.065 0.000 1.735 79 c CB -1.156 41.372 42.510 0.030 0.000 2.080 79 c HN 0.533 nan 8.230 nan 0.000 0.463 80 R N -0.507 120.149 120.500 0.261 0.000 2.105 80 R HA -0.181 4.160 4.340 0.002 0.000 0.239 80 R C 2.060 178.469 176.300 0.181 0.000 1.135 80 R CA 1.984 58.222 56.100 0.231 0.000 0.967 80 R CB -0.655 29.729 30.300 0.141 0.000 0.861 80 R HN 0.751 nan 8.270 nan 0.000 0.442 81 H N 1.133 120.263 119.070 0.100 0.000 2.253 81 H HA -0.104 4.453 4.556 0.002 0.000 0.296 81 H C 1.804 177.163 175.328 0.052 0.000 1.074 81 H CA 2.202 58.293 56.048 0.072 0.000 1.263 81 H CB -0.133 29.674 29.762 0.075 0.000 1.363 81 H HN 0.086 nan 8.280 nan 0.000 0.489 82 N N -0.372 118.341 118.700 0.022 0.000 2.149 82 N HA -0.203 4.538 4.740 0.002 0.000 0.188 82 N C 1.792 177.234 175.510 -0.113 0.000 1.019 82 N CA 1.326 54.333 53.050 -0.073 0.000 0.857 82 N CB -0.759 37.695 38.487 -0.055 0.000 0.997 82 N HN 0.476 nan 8.380 nan 0.000 0.426 83 Y N 1.365 121.535 120.300 -0.217 0.000 2.207 83 Y HA -0.142 4.409 4.550 0.002 0.000 0.287 83 Y C 2.301 178.003 175.900 -0.329 0.000 1.156 83 Y CA 1.807 59.662 58.100 -0.408 0.000 1.182 83 Y CB -0.600 37.445 38.460 -0.692 0.000 0.979 83 Y HN 0.046 nan 8.280 nan 0.000 0.521 84 G N -1.309 107.466 108.800 -0.041 0.000 2.448 84 G HA2 -0.148 3.813 3.960 0.002 0.000 0.218 84 G HA3 -0.148 3.813 3.960 0.002 0.000 0.218 84 G C 1.585 176.379 174.900 -0.175 0.000 1.135 84 G CA 1.064 46.114 45.100 -0.084 0.000 0.784 84 G HN 0.358 nan 8.290 nan 0.000 0.543 85 V N 0.954 120.726 119.914 -0.235 0.000 2.407 85 V HA 0.080 4.201 4.120 0.002 0.000 0.245 85 V C 2.902 178.911 176.094 -0.142 0.000 1.041 85 V CA 1.902 64.106 62.300 -0.160 0.000 1.040 85 V CB -0.501 31.230 31.823 -0.153 0.000 0.671 85 V HN 0.401 nan 8.190 nan 0.000 0.455 86 G N -1.043 107.548 108.800 -0.349 0.000 2.744 86 G HA2 -0.091 3.870 3.960 0.002 0.000 0.211 86 G HA3 -0.091 3.870 3.960 0.002 0.000 0.211 86 G C 1.317 175.564 174.900 -1.089 0.000 1.146 86 G CA 0.538 45.111 45.100 -0.878 0.000 0.787 86 G HN 0.522 nan 8.290 nan 0.000 0.534 87 E N 1.721 121.511 120.200 -0.683 0.000 2.055 87 E HA -0.326 4.025 4.350 0.002 0.000 0.209 87 E C 2.728 179.045 176.600 -0.471 0.000 1.036 87 E CA 2.274 58.301 56.400 -0.621 0.000 0.849 87 E CB -0.322 29.114 29.700 -0.441 0.000 0.767 87 E HN 0.450 nan 8.360 nan 0.000 0.461 88 S N 0.132 115.652 115.700 -0.301 0.000 2.381 88 S HA -0.247 4.224 4.470 0.002 0.000 0.230 88 S C 1.827 176.358 174.600 -0.114 0.000 1.052 88 S CA 1.993 60.112 58.200 -0.136 0.000 1.068 88 S CB -0.906 62.292 63.200 -0.004 0.000 0.918 88 S HN 0.545 nan 8.310 nan 0.000 0.448 89 F N 1.418 121.258 119.950 -0.183 0.000 2.704 89 F HA 0.428 4.956 4.527 0.002 0.000 0.304 89 F C 1.852 177.473 175.800 -0.300 0.000 1.094 89 F CA 0.189 58.049 58.000 -0.233 0.000 1.275 89 F CB -0.555 38.288 39.000 -0.262 0.000 1.073 89 F HN 0.366 nan 8.300 nan 0.000 0.586 90 T N -2.107 112.048 114.554 -0.664 0.000 3.395 90 T HA 0.092 4.443 4.350 0.002 0.000 0.230 90 T C 1.722 176.344 174.700 -0.131 0.000 0.958 90 T CA 1.008 62.893 62.100 -0.358 0.000 1.377 90 T CB -0.933 67.686 68.868 -0.414 0.000 1.124 90 T HN -0.013 nan 8.240 nan 0.000 0.425 91 V N 2.811 122.560 119.914 -0.275 0.000 2.392 91 V HA -0.140 3.981 4.120 0.002 0.000 0.249 91 V C 2.389 178.437 176.094 -0.076 0.000 1.059 91 V CA 1.968 64.149 62.300 -0.197 0.000 1.051 91 V CB -0.902 30.653 31.823 -0.446 0.000 0.658 91 V HN 0.635 nan 8.190 nan 0.000 0.455 92 Q N -0.070 119.665 119.800 -0.109 0.000 2.222 92 Q HA 0.132 4.473 4.340 0.002 0.000 0.206 92 Q C 0.889 176.899 176.000 0.017 0.000 0.877 92 Q CA -0.219 55.562 55.803 -0.037 0.000 0.958 92 Q CB 0.057 28.759 28.738 -0.060 0.000 1.075 92 Q HN 0.527 nan 8.270 nan 0.000 0.483 93 R N 1.817 122.346 120.500 0.048 0.000 2.296 93 R HA 0.118 4.459 4.340 0.002 0.000 0.323 93 R C -0.779 175.631 176.300 0.183 0.000 1.067 93 R CA -0.189 55.930 56.100 0.031 0.000 0.946 93 R CB 0.509 30.709 30.300 -0.168 0.000 0.991 93 R HN -0.129 nan 8.270 nan 0.000 0.448 94 R N 3.986 124.571 120.500 0.142 0.000 2.360 94 R HA 0.353 4.694 4.340 0.002 0.000 0.318 94 R C -1.274 175.144 176.300 0.197 0.000 0.950 94 R CA -0.855 55.369 56.100 0.207 0.000 0.837 94 R CB 1.909 32.294 30.300 0.141 0.000 1.165 94 R HN 0.356 nan 8.270 nan 0.000 0.458 95 V N 2.387 122.476 119.914 0.291 0.000 2.443 95 V HA 0.257 4.378 4.120 0.002 0.000 0.293 95 V C 0.339 176.565 176.094 0.219 0.000 1.021 95 V CA -0.971 61.465 62.300 0.227 0.000 0.848 95 V CB 1.940 33.897 31.823 0.224 0.000 0.998 95 V HN 0.617 nan 8.190 nan 0.000 0.424 96 E N 7.457 127.738 120.200 0.134 0.000 2.366 96 E HA 0.210 4.561 4.350 0.002 0.000 0.266 96 E C -2.089 174.529 176.600 0.030 0.000 1.015 96 E CA -1.421 55.015 56.400 0.060 0.000 0.906 96 E CB 1.064 30.797 29.700 0.055 0.000 0.979 96 E HN 0.465 nan 8.360 nan 0.000 0.443 97 P HA -0.011 nan 4.420 nan 0.000 0.270 97 P C -1.133 176.179 177.300 0.020 0.000 1.223 97 P CA 0.155 63.257 63.100 0.002 0.000 0.785 97 P CB 0.620 32.171 31.700 -0.248 0.000 0.923 98 K N 1.257 121.699 120.400 0.070 0.000 2.274 98 K HA 0.450 4.771 4.320 0.002 0.000 0.262 98 K C -1.478 175.153 176.600 0.052 0.000 0.961 98 K CA -0.778 55.542 56.287 0.055 0.000 0.833 98 K CB 1.019 33.561 32.500 0.070 0.000 1.102 98 K HN 0.168 nan 8.250 nan 0.000 0.436 99 V N 4.006 123.938 119.914 0.030 0.000 2.409 99 V HA 0.322 4.443 4.120 0.002 0.000 0.290 99 V C -0.352 175.771 176.094 0.047 0.000 1.017 99 V CA -0.779 61.529 62.300 0.013 0.000 0.841 99 V CB 1.158 32.955 31.823 -0.043 0.000 1.003 99 V HN 0.977 nan 8.190 nan 0.000 0.426 100 T N 1.683 116.290 114.554 0.087 0.000 2.912 100 T HA 0.849 5.200 4.350 0.002 0.000 0.288 100 T C -0.777 174.002 174.700 0.132 0.000 1.030 100 T CA -0.836 61.354 62.100 0.149 0.000 1.020 100 T CB 2.133 71.132 68.868 0.218 0.000 1.056 100 T HN 0.265 nan 8.240 nan 0.000 0.480 101 V N 3.521 123.531 119.914 0.160 0.000 2.577 101 V HA 0.703 4.824 4.120 0.002 0.000 0.303 101 V C -1.332 174.783 176.094 0.034 0.000 1.042 101 V CA -0.928 61.402 62.300 0.049 0.000 0.872 101 V CB 1.043 32.956 31.823 0.151 0.000 0.998 101 V HN 1.057 nan 8.190 nan 0.000 0.423 102 Y N 4.318 124.509 120.300 -0.181 0.000 2.581 102 Y HA 0.856 5.407 4.550 0.002 0.000 0.337 102 Y C -3.004 172.588 175.900 -0.513 0.000 1.108 102 Y CA -2.826 55.051 58.100 -0.371 0.000 1.033 102 Y CB 1.401 39.782 38.460 -0.132 0.000 1.318 102 Y HN 0.426 nan 8.280 nan 0.000 0.459 103 P HA 0.308 nan 4.420 nan 0.000 0.282 103 P C -0.523 176.717 177.300 -0.099 0.000 1.286 103 P CA -0.019 62.828 63.100 -0.421 0.000 0.777 103 P CB 1.512 33.015 31.700 -0.329 0.000 1.184 113 N N -0.783 117.862 118.700 -0.091 0.000 2.886 113 N HA -0.319 4.422 4.740 0.002 0.000 0.229 113 N C -0.843 174.536 175.510 -0.218 0.000 0.847 113 N CA 2.020 54.972 53.050 -0.163 0.000 1.132 113 N CB -0.863 37.516 38.487 -0.179 0.000 1.018 113 N HN 0.400 nan 8.380 nan 0.000 0.624 114 L N 0.981 122.055 121.223 -0.248 0.000 2.409 114 L HA 0.608 4.949 4.340 0.002 0.000 0.272 114 L C -0.835 175.818 176.870 -0.362 0.000 0.980 114 L CA -0.542 54.130 54.840 -0.280 0.000 0.826 114 L CB 1.812 43.745 42.059 -0.210 0.000 1.268 114 L HN 0.162 nan 8.230 nan 0.000 0.407 115 L N 5.109 126.041 121.223 -0.485 0.000 2.334 115 L HA 0.679 5.020 4.340 0.002 0.000 0.276 115 L C -0.978 175.623 176.870 -0.449 0.000 1.014 115 L CA -1.004 53.473 54.840 -0.605 0.000 0.815 115 L CB 2.180 43.691 42.059 -0.913 0.000 1.268 115 L HN 0.256 nan 8.230 nan 0.000 0.428 116 V N 1.866 121.528 119.914 -0.420 0.000 2.409 116 V HA 0.215 4.336 4.120 0.002 0.000 0.291 116 V C -0.325 175.680 176.094 -0.148 0.000 1.020 116 V CA -0.602 61.491 62.300 -0.345 0.000 0.848 116 V CB 1.937 33.341 31.823 -0.698 0.000 0.990 116 V HN 0.858 nan 8.190 nan 0.000 0.430 117 c N 5.304 124.016 118.600 0.187 0.000 2.203 117 c HA 0.566 5.137 4.570 0.002 0.000 0.325 117 c C 0.904 174.962 174.090 -0.052 0.000 1.156 117 c CA -0.332 55.981 56.329 -0.026 0.000 1.597 117 c CB -0.397 41.929 42.510 -0.307 0.000 2.148 117 c HN 0.946 nan 8.230 nan 0.000 0.472 118 S N 4.764 120.438 115.700 -0.043 0.000 2.465 118 S HA 0.651 5.123 4.470 0.002 0.000 0.279 118 S C -0.648 173.990 174.600 0.064 0.000 1.201 118 S CA -0.356 57.881 58.200 0.062 0.000 1.053 118 S CB 0.565 63.882 63.200 0.195 0.000 0.953 118 S HN 0.689 nan 8.310 nan 0.000 0.488 119 V N 5.314 125.285 119.914 0.094 0.000 2.409 119 V HA 0.633 4.754 4.120 0.002 0.000 0.290 119 V C -0.168 176.112 176.094 0.310 0.000 1.017 119 V CA -0.536 61.829 62.300 0.108 0.000 0.841 119 V CB 1.205 33.011 31.823 -0.029 0.000 1.003 119 V HN 0.971 nan 8.190 nan 0.000 0.426 120 S N 3.054 118.926 115.700 0.287 0.000 2.569 120 S HA 0.785 5.256 4.470 0.002 0.000 0.280 120 S C 0.630 175.362 174.600 0.220 0.000 1.111 120 S CA 0.303 58.654 58.200 0.252 0.000 0.887 120 S CB 2.037 65.320 63.200 0.139 0.000 1.095 120 S HN 2.276 nan 8.310 nan 0.000 0.476 121 G N 1.331 110.175 108.800 0.074 0.000 2.153 121 G HA2 -0.214 3.747 3.960 0.002 0.000 0.252 121 G HA3 -0.214 3.747 3.960 0.002 0.000 0.252 121 G C -0.154 174.814 174.900 0.112 0.000 0.994 121 G CA 0.638 45.772 45.100 0.056 0.000 0.698 121 G HN 1.542 nan 8.290 nan 0.000 0.521 122 F N -1.622 118.393 119.950 0.107 0.000 2.380 122 F HA 0.830 5.358 4.527 0.002 0.000 0.319 122 F C 0.060 176.065 175.800 0.341 0.000 1.113 122 F CA -2.313 55.728 58.000 0.069 0.000 1.056 122 F CB 0.998 39.832 39.000 -0.277 0.000 1.289 122 F HN 0.171 nan 8.300 nan 0.000 0.515 123 Y N 1.265 121.846 120.300 0.469 0.000 2.252 123 Y HA 0.403 4.954 4.550 0.002 0.000 0.318 123 Y C -3.282 172.848 175.900 0.383 0.000 1.220 123 Y CA -1.709 56.648 58.100 0.429 0.000 1.207 123 Y CB 1.644 40.325 38.460 0.368 0.000 1.244 123 Y HN 0.452 nan 8.280 nan 0.000 0.404 124 P HA 0.439 nan 4.420 nan 0.000 0.290 124 P C 0.408 177.229 177.300 -0.798 0.000 1.302 124 P CA -0.201 62.440 63.100 -0.765 0.000 0.893 124 P CB 1.683 33.171 31.700 -0.353 0.000 1.272 125 G N -0.020 107.928 108.800 -1.420 0.000 2.421 125 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 125 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 125 G C 0.179 174.797 174.900 -0.470 0.000 1.171 125 G CA 0.574 44.688 45.100 -1.643 0.000 0.775 125 G HN 0.645 nan 8.290 nan 0.000 0.543 126 S N -0.052 115.427 115.700 -0.368 0.000 2.525 126 S HA 0.481 4.952 4.470 0.002 0.000 0.285 126 S C -0.335 174.150 174.600 -0.193 0.000 1.283 126 S CA -0.251 57.817 58.200 -0.220 0.000 1.072 126 S CB 1.321 64.406 63.200 -0.193 0.000 0.867 126 S HN 0.367 nan 8.310 nan 0.000 0.492 127 I N 0.998 121.490 120.570 -0.130 0.000 2.984 127 I HA 0.389 4.560 4.170 0.002 0.000 0.303 127 I C -1.745 174.312 176.117 -0.101 0.000 1.381 127 I CA -0.610 60.614 61.300 -0.128 0.000 0.988 127 I CB 2.085 39.954 38.000 -0.219 0.000 1.307 127 I HN 0.732 nan 8.210 nan 0.000 0.460 128 E N 5.306 125.445 120.200 -0.101 0.000 2.256 128 E HA 0.515 4.866 4.350 0.002 0.000 0.268 128 E C -1.577 174.963 176.600 -0.100 0.000 0.877 128 E CA -0.760 55.593 56.400 -0.077 0.000 0.757 128 E CB 3.019 32.689 29.700 -0.049 0.000 1.183 128 E HN 0.221 nan 8.360 nan 0.000 0.418 129 V N 3.122 122.977 119.914 -0.098 0.000 2.448 129 V HA 0.476 4.597 4.120 0.002 0.000 0.295 129 V C -0.144 175.881 176.094 -0.114 0.000 1.025 129 V CA -0.649 61.564 62.300 -0.144 0.000 0.859 129 V CB 1.670 33.385 31.823 -0.180 0.000 0.988 129 V HN 0.554 nan 8.190 nan 0.000 0.431 130 R N 2.494 122.921 120.500 -0.122 0.000 2.807 130 R HA 0.534 4.875 4.340 0.002 0.000 0.276 130 R C -1.743 174.480 176.300 -0.128 0.000 0.979 130 R CA -0.552 55.511 56.100 -0.062 0.000 0.928 130 R CB 2.505 32.843 30.300 0.063 0.000 1.191 130 R HN 0.641 nan 8.270 nan 0.000 0.471 131 W N 1.864 123.097 121.300 -0.112 0.000 2.551 131 W HA 0.466 5.127 4.660 0.002 0.000 0.330 131 W C -0.831 175.494 176.519 -0.323 0.000 1.063 131 W CA -0.300 57.012 57.345 -0.054 0.000 1.222 131 W CB 1.162 30.603 29.460 -0.032 0.000 1.349 131 W HN 0.329 nan 8.180 nan 0.000 0.536 132 F N 2.546 122.761 119.950 0.443 0.000 2.539 132 F HA 0.405 4.933 4.527 0.002 0.000 0.318 132 F C 0.053 176.013 175.800 0.266 0.000 1.135 132 F CA -1.159 57.000 58.000 0.265 0.000 0.915 132 F CB 1.818 40.904 39.000 0.143 0.000 1.176 132 F HN 0.110 nan 8.300 nan 0.000 0.440 133 R N 3.602 124.240 120.500 0.230 0.000 2.275 133 R HA 0.328 4.669 4.340 0.002 0.000 0.326 133 R C -0.203 176.076 176.300 -0.034 0.000 0.973 133 R CA -0.207 55.855 56.100 -0.064 0.000 0.854 133 R CB 0.177 30.431 30.300 -0.077 0.000 1.156 133 R HN 0.791 nan 8.270 nan 0.000 0.487 134 N N 3.271 121.916 118.700 -0.092 0.000 2.735 134 N HA -0.204 4.537 4.740 0.002 0.000 0.248 134 N C 0.556 176.096 175.510 0.049 0.000 1.083 134 N CA 1.495 54.526 53.050 -0.032 0.000 0.703 134 N CB -1.127 37.323 38.487 -0.060 0.000 1.005 134 N HN 1.082 nan 8.380 nan 0.000 0.550 135 G N -0.925 107.952 108.800 0.129 0.000 2.168 135 G HA2 -0.359 3.603 3.960 0.002 0.000 0.263 135 G HA3 -0.359 3.603 3.960 0.002 0.000 0.263 135 G C -0.088 174.998 174.900 0.309 0.000 0.977 135 G CA 0.826 46.007 45.100 0.135 0.000 0.659 135 G HN 0.585 nan 8.290 nan 0.000 0.533 136 Q N 0.250 120.234 119.800 0.306 0.000 2.257 136 Q HA 0.491 4.832 4.340 0.002 0.000 0.255 136 Q C 0.228 176.355 176.000 0.212 0.000 0.920 136 Q CA -0.519 55.447 55.803 0.272 0.000 0.927 136 Q CB 1.551 30.357 28.738 0.113 0.000 1.229 136 Q HN 0.529 nan 8.270 nan 0.000 0.433 137 E N 2.320 122.510 120.200 -0.016 0.000 2.442 137 E HA -0.093 4.258 4.350 0.002 0.000 0.262 137 E C -0.683 175.747 176.600 -0.284 0.000 1.004 137 E CA 0.335 56.329 56.400 -0.676 0.000 0.928 137 E CB 0.635 29.995 29.700 -0.567 0.000 0.937 137 E HN 0.333 nan 8.360 nan 0.000 0.446 138 E N 4.058 124.100 120.200 -0.262 0.000 2.182 138 E HA 0.128 4.479 4.350 0.002 0.000 0.258 138 E C -0.448 176.119 176.600 -0.056 0.000 0.879 138 E CA -0.343 56.014 56.400 -0.072 0.000 0.754 138 E CB 1.659 31.379 29.700 0.034 0.000 1.162 138 E HN 0.486 nan 8.360 nan 0.000 0.419 139 K N 0.844 121.213 120.400 -0.051 0.000 2.348 139 K HA 0.228 4.549 4.320 0.002 0.000 0.194 139 K C 0.580 177.168 176.600 -0.019 0.000 1.052 139 K CA 0.096 56.363 56.287 -0.033 0.000 1.004 139 K CB 0.851 33.327 32.500 -0.039 0.000 0.873 139 K HN 0.367 nan 8.250 nan 0.000 0.523 140 A N 0.705 123.510 122.820 -0.025 0.000 2.363 140 A HA 0.500 4.821 4.320 0.002 0.000 0.270 140 A C 0.782 178.339 177.584 -0.044 0.000 1.121 140 A CA 0.355 52.376 52.037 -0.027 0.000 0.800 140 A CB -0.136 18.850 19.000 -0.024 0.000 1.052 140 A HN 0.434 nan 8.150 nan 0.000 0.493 141 G N 0.907 109.680 108.800 -0.044 0.000 2.225 141 G HA2 -0.007 3.954 3.960 0.002 0.000 0.264 141 G HA3 -0.007 3.954 3.960 0.002 0.000 0.264 141 G C 0.189 175.041 174.900 -0.080 0.000 1.060 141 G CA 0.256 45.316 45.100 -0.067 0.000 0.833 141 G HN 2.217 nan 8.290 nan 0.000 0.498 142 V N -2.029 117.865 119.914 -0.034 0.000 2.385 142 V HA 0.788 4.909 4.120 0.002 0.000 0.269 142 V C 0.464 176.563 176.094 0.009 0.000 1.043 142 V CA -1.068 61.236 62.300 0.007 0.000 0.906 142 V CB 1.610 33.481 31.823 0.079 0.000 0.995 142 V HN 0.528 nan 8.190 nan 0.000 0.467 143 V N 4.147 124.063 119.914 0.004 0.000 2.581 143 V HA 0.707 4.828 4.120 0.002 0.000 0.303 143 V C 0.235 176.348 176.094 0.032 0.000 1.041 143 V CA -0.171 62.131 62.300 0.004 0.000 0.907 143 V CB 1.885 33.694 31.823 -0.023 0.000 0.994 143 V HN 1.036 nan 8.190 nan 0.000 0.442 144 S N 1.693 117.411 115.700 0.031 0.000 2.774 144 S HA 0.242 4.713 4.470 0.002 0.000 0.297 144 S C 1.154 175.776 174.600 0.037 0.000 1.143 144 S CA 0.123 58.349 58.200 0.044 0.000 1.090 144 S CB 1.361 64.588 63.200 0.046 0.000 1.019 144 S HN 1.102 nan 8.310 nan 0.000 0.482 145 T N 2.316 116.894 114.554 0.040 0.000 2.802 145 T HA 0.273 4.624 4.350 0.002 0.000 0.269 145 T C 1.296 176.023 174.700 0.043 0.000 1.062 145 T CA 1.492 63.614 62.100 0.037 0.000 1.133 145 T CB -0.950 67.943 68.868 0.042 0.000 0.852 145 T HN 1.936 nan 8.240 nan 0.000 0.485 146 G N 0.361 109.195 108.800 0.056 0.000 2.422 146 G HA2 0.163 4.124 3.960 0.002 0.000 0.607 146 G HA3 0.163 4.124 3.960 0.002 0.000 0.607 146 G C -1.252 173.708 174.900 0.100 0.000 1.270 146 G CA -0.482 44.657 45.100 0.066 0.000 0.992 146 G HN 0.957 nan 8.290 nan 0.000 0.499 147 L N 0.000 121.294 121.223 0.118 0.000 2.287 147 L HA 0.846 5.187 4.340 0.002 0.000 0.287 147 L C -0.391 176.577 176.870 0.164 0.000 1.022 147 L CA -0.785 54.169 54.840 0.189 0.000 0.814 147 L CB 1.104 43.292 42.059 0.215 0.000 1.217 147 L HN 0.535 nan 8.230 nan 0.000 0.420 148 I N 4.321 124.975 120.570 0.139 0.000 2.339 148 I HA 0.361 4.532 4.170 0.002 0.000 0.290 148 I C -0.052 175.995 176.117 -0.117 0.000 0.994 148 I CA -0.135 61.176 61.300 0.018 0.000 1.191 148 I CB 1.627 39.624 38.000 -0.005 0.000 1.343 148 I HN 0.614 nan 8.210 nan 0.000 0.458 149 Q N 4.566 124.199 119.800 -0.278 0.000 2.294 149 Q HA 0.271 4.612 4.340 0.002 0.000 0.257 149 Q C 0.294 176.047 176.000 -0.413 0.000 0.955 149 Q CA 0.040 55.447 55.803 -0.659 0.000 0.936 149 Q CB 0.626 28.991 28.738 -0.621 0.000 1.188 149 Q HN 0.647 nan 8.270 nan 0.000 0.420 150 N N 2.443 120.898 118.700 -0.408 0.000 2.463 150 N HA 0.085 4.826 4.740 0.002 0.000 0.181 150 N C 0.730 176.126 175.510 -0.190 0.000 1.078 150 N CA 0.418 53.331 53.050 -0.228 0.000 0.902 150 N CB 0.413 38.803 38.487 -0.162 0.000 0.970 150 N HN 0.900 nan 8.380 nan 0.000 0.451 151 G N 1.516 110.162 108.800 -0.256 0.000 2.217 151 G HA2 -0.258 3.703 3.960 0.002 0.000 0.246 151 G HA3 -0.258 3.703 3.960 0.002 0.000 0.246 151 G C 0.327 175.138 174.900 -0.147 0.000 0.990 151 G CA 0.554 45.533 45.100 -0.203 0.000 0.627 151 G HN 0.555 nan 8.290 nan 0.000 0.522 152 D N -1.697 118.647 120.400 -0.095 0.000 2.501 152 D HA 0.308 4.949 4.640 0.002 0.000 0.224 152 D C 0.729 177.173 176.300 0.240 0.000 1.202 152 D CA -0.607 53.440 54.000 0.078 0.000 0.829 152 D CB -0.620 40.209 40.800 0.048 0.000 1.023 152 D HN 0.757 nan 8.370 nan 0.000 0.499 153 W N 0.417 121.687 121.300 -0.050 0.000 2.960 153 W HA -0.198 4.463 4.660 0.002 0.000 0.328 153 W C -0.301 176.296 176.519 0.130 0.000 1.274 153 W CA 0.620 57.961 57.345 -0.006 0.000 0.611 153 W CB -2.574 26.795 29.460 -0.152 0.000 2.359 153 W HN 0.273 nan 8.180 nan 0.000 1.197 154 T N -3.007 111.652 114.554 0.174 0.000 2.923 154 T HA 0.790 5.141 4.350 0.002 0.000 0.311 154 T C -0.547 174.051 174.700 -0.171 0.000 1.183 154 T CA -0.906 61.281 62.100 0.146 0.000 1.020 154 T CB 2.116 71.015 68.868 0.052 0.000 1.165 154 T HN -0.069 nan 8.240 nan 0.000 0.482 155 F N 0.902 120.551 119.950 -0.501 0.000 2.585 155 F HA 0.783 5.311 4.527 0.002 0.000 0.350 155 F C 0.374 175.634 175.800 -0.899 0.000 1.074 155 F CA -0.707 56.865 58.000 -0.714 0.000 1.032 155 F CB 1.779 40.230 39.000 -0.914 0.000 1.330 155 F HN 0.909 nan 8.300 nan 0.000 0.495 156 Q N -0.551 119.090 119.800 -0.265 0.000 2.426 156 Q HA 0.632 4.973 4.340 0.002 0.000 0.278 156 Q C -1.630 174.548 176.000 0.296 0.000 1.007 156 Q CA -0.920 54.921 55.803 0.064 0.000 0.850 156 Q CB 2.313 31.077 28.738 0.042 0.000 1.427 156 Q HN 0.597 nan 8.270 nan 0.000 0.391 157 T N 1.492 116.281 114.554 0.392 0.000 2.900 157 T HA 0.686 5.037 4.350 0.002 0.000 0.303 157 T C -1.926 172.864 174.700 0.150 0.000 1.142 157 T CA -0.531 61.718 62.100 0.249 0.000 1.007 157 T CB 1.195 70.213 68.868 0.252 0.000 1.156 157 T HN 0.484 nan 8.240 nan 0.000 0.490 158 L N 3.913 125.200 121.223 0.106 0.000 2.377 158 L HA 0.587 4.928 4.340 0.002 0.000 0.270 158 L C -0.595 176.320 176.870 0.075 0.000 0.991 158 L CA -0.585 54.301 54.840 0.077 0.000 0.851 158 L CB 1.761 43.863 42.059 0.071 0.000 1.218 158 L HN 0.394 nan 8.230 nan 0.000 0.420 159 V N 3.939 123.908 119.914 0.091 0.000 2.398 159 V HA 0.526 4.647 4.120 0.002 0.000 0.286 159 V C 0.311 176.587 176.094 0.304 0.000 1.026 159 V CA -0.465 61.931 62.300 0.160 0.000 0.868 159 V CB 1.572 33.474 31.823 0.132 0.000 0.982 159 V HN 0.638 nan 8.190 nan 0.000 0.443 160 M N 4.823 124.526 119.600 0.172 0.000 2.471 160 M HA 0.667 5.148 4.480 0.002 0.000 0.309 160 M C -0.796 175.412 176.300 -0.154 0.000 1.186 160 M CA -0.316 54.993 55.300 0.015 0.000 1.008 160 M CB 1.504 34.061 32.600 -0.072 0.000 1.551 160 M HN 0.544 nan 8.290 nan 0.000 0.477 161 L N 0.582 121.481 121.223 -0.540 0.000 2.464 161 L HA 0.456 4.797 4.340 0.002 0.000 0.266 161 L C -1.394 175.168 176.870 -0.513 0.000 0.965 161 L CA -0.131 54.286 54.840 -0.705 0.000 0.833 161 L CB 2.160 43.328 42.059 -1.485 0.000 1.296 161 L HN 0.710 nan 8.230 nan 0.000 0.405 162 E N 3.342 123.345 120.200 -0.327 0.000 2.044 162 E HA 0.557 4.908 4.350 0.002 0.000 0.282 162 E C -0.948 175.529 176.600 -0.206 0.000 1.031 162 E CA -0.257 55.999 56.400 -0.239 0.000 0.824 162 E CB 0.800 30.407 29.700 -0.155 0.000 1.076 162 E HN 0.652 nan 8.360 nan 0.000 0.395 163 T N -1.613 112.807 114.554 -0.223 0.000 3.041 163 T HA 0.278 4.630 4.350 0.002 0.000 0.321 163 T C -0.489 174.154 174.700 -0.096 0.000 1.184 163 T CA -0.845 61.179 62.100 -0.127 0.000 1.050 163 T CB 1.117 69.906 68.868 -0.132 0.000 1.159 163 T HN 0.057 nan 8.240 nan 0.000 0.469 164 V N 4.121 124.031 119.914 -0.005 0.000 2.353 164 V HA 0.349 4.470 4.120 0.002 0.000 0.264 164 V C -2.016 174.146 176.094 0.113 0.000 1.049 164 V CA -1.405 60.922 62.300 0.046 0.000 0.896 164 V CB 0.385 32.244 31.823 0.060 0.000 1.025 164 V HN 0.776 nan 8.190 nan 0.000 0.475 165 P HA 0.381 nan 4.420 nan 0.000 0.269 165 P C -0.409 177.009 177.300 0.197 0.000 1.215 165 P CA -0.260 63.003 63.100 0.271 0.000 0.780 165 P CB 0.685 32.600 31.700 0.357 0.000 0.898 166 R N 0.190 120.800 120.500 0.182 0.000 2.867 166 R HA 0.511 4.852 4.340 0.002 0.000 0.268 166 R C -0.379 175.963 176.300 0.070 0.000 1.014 166 R CA -0.748 55.413 56.100 0.102 0.000 0.946 166 R CB 1.181 31.525 30.300 0.073 0.000 1.208 166 R HN 0.507 nan 8.270 nan 0.000 0.477 167 S N 0.246 115.966 115.700 0.034 0.000 2.558 167 S HA 0.385 4.856 4.470 0.002 0.000 0.288 167 S C 1.026 175.622 174.600 -0.008 0.000 1.318 167 S CA 0.653 58.855 58.200 0.004 0.000 1.056 167 S CB 0.693 63.892 63.200 -0.002 0.000 0.853 167 S HN 0.946 nan 8.310 nan 0.000 0.505 168 G N 2.254 111.035 108.800 -0.031 0.000 4.677 168 G HA2 -0.262 3.699 3.960 0.002 0.000 0.215 168 G HA3 -0.262 3.699 3.960 0.002 0.000 0.215 168 G C -0.170 174.698 174.900 -0.053 0.000 1.506 168 G CA -0.104 44.972 45.100 -0.040 0.000 1.016 168 G HN 0.982 nan 8.290 nan 0.000 0.653 169 E N 0.814 120.988 120.200 -0.044 0.000 3.715 169 E HA 0.099 4.451 4.350 0.002 0.000 0.296 169 E C -0.012 176.526 176.600 -0.104 0.000 0.773 169 E CA 0.903 57.248 56.400 -0.091 0.000 1.017 169 E CB 0.371 30.046 29.700 -0.041 0.000 0.914 169 E HN 0.464 nan 8.360 nan 0.000 0.552 170 V N 5.523 125.345 119.914 -0.154 0.000 2.370 170 V HA 0.249 4.370 4.120 0.002 0.000 0.283 170 V C -0.585 175.459 176.094 -0.084 0.000 1.023 170 V CA -0.479 61.781 62.300 -0.067 0.000 0.857 170 V CB 0.455 32.258 31.823 -0.033 0.000 0.985 170 V HN 0.456 nan 8.190 nan 0.000 0.443 171 Y N 2.099 122.538 120.300 0.232 0.000 2.446 171 Y HA 0.719 5.270 4.550 0.002 0.000 0.338 171 Y C 0.614 176.747 175.900 0.389 0.000 1.055 171 Y CA -0.424 57.899 58.100 0.372 0.000 1.101 171 Y CB 2.485 41.243 38.460 0.498 0.000 1.221 171 Y HN 0.563 nan 8.280 nan 0.000 0.460 172 T N 1.623 116.546 114.554 0.615 0.000 2.993 172 T HA 0.270 4.621 4.350 0.002 0.000 0.312 172 T C -1.688 173.148 174.700 0.227 0.000 1.115 172 T CA -0.590 61.721 62.100 0.353 0.000 1.027 172 T CB 1.080 70.065 68.868 0.195 0.000 1.116 172 T HN 0.728 nan 8.240 nan 0.000 0.464 173 c N 3.659 122.194 118.600 -0.108 0.000 2.351 173 c HA 0.733 5.304 4.570 0.002 0.000 0.326 173 c C -0.195 173.768 174.090 -0.211 0.000 1.272 173 c CA -0.265 55.782 56.329 -0.470 0.000 1.650 173 c CB 0.379 42.446 42.510 -0.740 0.000 2.257 173 c HN 0.973 nan 8.230 nan 0.000 0.505 174 Q N 3.925 123.639 119.800 -0.142 0.000 2.337 174 Q HA 0.746 5.087 4.340 0.002 0.000 0.266 174 Q C -1.648 174.284 176.000 -0.114 0.000 1.023 174 Q CA -0.473 55.278 55.803 -0.088 0.000 0.829 174 Q CB 1.761 30.496 28.738 -0.005 0.000 1.306 174 Q HN 0.677 nan 8.270 nan 0.000 0.449 175 V N 4.122 123.968 119.914 -0.114 0.000 2.443 175 V HA 0.331 4.452 4.120 0.002 0.000 0.293 175 V C -0.682 175.362 176.094 -0.084 0.000 1.021 175 V CA -0.808 61.414 62.300 -0.131 0.000 0.848 175 V CB 1.590 33.308 31.823 -0.175 0.000 0.998 175 V HN 0.795 nan 8.190 nan 0.000 0.424 176 E N 4.025 124.186 120.200 -0.066 0.000 2.231 176 E HA 0.544 4.895 4.350 0.002 0.000 0.277 176 E C -0.938 175.667 176.600 0.008 0.000 0.999 176 E CA -0.516 55.864 56.400 -0.033 0.000 0.827 176 E CB 2.191 31.868 29.700 -0.039 0.000 1.101 176 E HN 0.675 nan 8.360 nan 0.000 0.393 177 H N 1.873 120.879 119.070 -0.107 0.000 3.085 177 H HA 0.131 4.688 4.556 0.002 0.000 0.356 177 H C -2.184 173.112 175.328 -0.053 0.000 1.178 177 H CA -1.625 54.360 56.048 -0.105 0.000 1.214 177 H CB 2.489 32.175 29.762 -0.127 0.000 1.881 177 H HN 0.178 nan 8.280 nan 0.000 0.538 178 P HA -0.136 nan 4.420 nan 0.000 0.221 178 P C 1.236 178.542 177.300 0.009 0.000 1.145 178 P CA 1.362 64.362 63.100 -0.166 0.000 0.795 178 P CB 0.171 31.739 31.700 -0.220 0.000 0.775 179 S N -1.571 114.245 115.700 0.192 0.000 2.507 179 S HA 0.032 4.503 4.470 0.002 0.000 0.235 179 S C 0.828 175.504 174.600 0.126 0.000 0.988 179 S CA 0.319 58.650 58.200 0.217 0.000 0.944 179 S CB -1.157 62.240 63.200 0.327 0.000 0.762 179 S HN 0.086 nan 8.310 nan 0.000 0.526 180 V N -0.486 119.489 119.914 0.102 0.000 2.638 180 V HA 0.621 4.742 4.120 0.002 0.000 0.306 180 V C 1.173 177.282 176.094 0.026 0.000 1.052 180 V CA -0.365 61.967 62.300 0.053 0.000 0.885 180 V CB 0.955 32.804 31.823 0.042 0.000 0.999 180 V HN 0.269 nan 8.190 nan 0.000 0.424 181 T N 0.674 115.237 114.554 0.014 0.000 2.867 181 T HA 0.020 4.371 4.350 0.002 0.000 0.268 181 T C 0.840 175.537 174.700 -0.005 0.000 1.057 181 T CA 1.394 63.495 62.100 0.003 0.000 1.136 181 T CB -0.029 68.839 68.868 0.001 0.000 0.874 181 T HN 0.679 nan 8.240 nan 0.000 0.466 182 S N 2.260 117.956 115.700 -0.006 0.000 2.568 182 S HA 0.677 5.148 4.470 0.002 0.000 0.302 182 S C -2.766 171.823 174.600 -0.019 0.000 1.082 182 S CA -1.286 56.905 58.200 -0.015 0.000 1.009 182 S CB 1.918 65.106 63.200 -0.019 0.000 1.069 182 S HN 0.308 nan 8.310 nan 0.000 0.500 183 P HA 0.382 nan 4.420 nan 0.000 0.281 183 P C -1.092 176.179 177.300 -0.049 0.000 1.249 183 P CA -0.626 62.451 63.100 -0.038 0.000 0.810 183 P CB 0.372 32.044 31.700 -0.046 0.000 1.008 184 L N 1.674 122.865 121.223 -0.054 0.000 2.367 184 L HA 0.332 4.673 4.340 0.002 0.000 0.275 184 L C 0.950 177.776 176.870 -0.074 0.000 1.129 184 L CA -0.062 54.744 54.840 -0.057 0.000 0.839 184 L CB 0.390 42.413 42.059 -0.059 0.000 1.133 184 L HN 0.455 nan 8.230 nan 0.000 0.453 185 T N 1.016 115.530 114.554 -0.067 0.000 2.772 185 T HA 0.579 4.930 4.350 0.002 0.000 0.288 185 T C -0.495 174.183 174.700 -0.036 0.000 0.994 185 T CA -0.665 61.391 62.100 -0.073 0.000 0.951 185 T CB 1.337 70.145 68.868 -0.099 0.000 0.933 185 T HN 0.190 nan 8.240 nan 0.000 0.447 186 V N 4.999 124.896 119.914 -0.027 0.000 2.459 186 V HA 0.496 4.617 4.120 0.002 0.000 0.295 186 V C 0.297 176.439 176.094 0.080 0.000 1.029 186 V CA -0.826 61.489 62.300 0.025 0.000 0.874 186 V CB 1.347 33.188 31.823 0.031 0.000 0.985 186 V HN 1.059 nan 8.190 nan 0.000 0.438 187 E N 3.871 124.145 120.200 0.123 0.000 2.232 187 E HA 0.573 4.924 4.350 0.002 0.000 0.265 187 E C -1.316 175.475 176.600 0.319 0.000 1.001 187 E CA -0.830 55.691 56.400 0.201 0.000 0.870 187 E CB 2.010 31.789 29.700 0.131 0.000 1.175 187 E HN 0.554 nan 8.360 nan 0.000 0.407 188 W N 1.322 122.741 121.300 0.200 0.000 2.998 188 W HA 0.414 5.075 4.660 0.002 0.000 0.335 188 W C -1.187 175.460 176.519 0.213 0.000 1.110 188 W CA -0.735 56.729 57.345 0.197 0.000 1.230 188 W CB 1.651 31.242 29.460 0.218 0.000 1.405 188 W HN 0.497 nan 8.180 nan 0.000 0.493 189 R N 4.236 124.293 120.500 -0.739 0.000 2.460 189 R HA 0.764 5.105 4.340 0.002 0.000 0.303 189 R C 0.116 175.692 176.300 -1.207 0.000 0.968 189 R CA -0.795 54.901 56.100 -0.674 0.000 0.889 189 R CB 1.671 31.755 30.300 -0.361 0.000 1.123 189 R HN 0.542 nan 8.270 nan 0.000 0.455 190 A N 0.000 122.392 122.820 -0.713 0.000 2.254 190 A HA 0.000 4.321 4.320 0.002 0.000 0.244 190 A CA 0.000 51.744 52.037 -0.489 0.000 0.836 190 A CB 0.000 18.959 19.000 -0.069 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486