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 1s9v_1_B DATA FIRST_RESID 3 DATA SEQUENCE SPEDFVYQFK GMcYFTNGTE RVRLVSRSIY NREEIVRFDS DVGEFRAVTL DATA SEQUENCE LGLPAAEYWN SQKDILERKR AAVDRVcRHN YQLELRTTLQ RRVEPTVTIS DATA SEQUENCE PSRXXXXXXX NLLVcSVTDF YPAQIKVRWF RNDQEETAGV VSTPLIRNGD DATA SEQUENCE WTFQILVMLE MTPQRGDVYT cHVEHPSLQS PITVEWRA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.581 174.600 -0.031 0.000 1.055 3 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 4 P HA 0.317 nan 4.420 nan 0.000 0.269 4 P C -0.774 176.484 177.300 -0.071 0.000 1.209 4 P CA -0.327 62.751 63.100 -0.036 0.000 0.776 4 P CB 0.247 31.931 31.700 -0.027 0.000 0.876 5 E N 0.790 120.938 120.200 -0.086 0.000 2.231 5 E HA 0.444 4.794 4.350 -0.000 0.000 0.277 5 E C -0.982 175.468 176.600 -0.250 0.000 0.999 5 E CA -0.827 55.458 56.400 -0.192 0.000 0.827 5 E CB 1.315 30.901 29.700 -0.191 0.000 1.101 5 E HN 0.273 nan 8.360 nan 0.000 0.393 6 D N 2.132 122.295 120.400 -0.395 0.000 2.738 6 D HA 0.347 4.986 4.640 -0.000 0.000 0.237 6 D C -1.888 174.093 176.300 -0.531 0.000 1.123 6 D CA -0.692 53.121 54.000 -0.311 0.000 0.856 6 D CB 1.078 41.784 40.800 -0.156 0.000 1.552 6 D HN 0.355 nan 8.370 nan 0.000 0.480 7 F N 2.180 122.131 119.950 0.001 0.000 2.427 7 F HA 0.446 4.973 4.527 -0.001 0.000 0.348 7 F C -0.081 175.717 175.800 -0.003 0.000 1.125 7 F CA -0.779 57.214 58.000 -0.011 0.000 0.989 7 F CB 1.756 40.804 39.000 0.079 0.000 1.165 7 F HN -0.010 nan 8.300 nan 0.000 0.442 8 V N 3.874 123.820 119.914 0.052 0.000 2.581 8 V HA 0.419 4.539 4.120 -0.000 0.000 0.303 8 V C -1.229 174.950 176.094 0.142 0.000 1.041 8 V CA -1.200 61.143 62.300 0.071 0.000 0.907 8 V CB 2.004 33.820 31.823 -0.011 0.000 0.994 8 V HN 0.641 nan 8.190 nan 0.000 0.442 9 Y N 2.839 123.193 120.300 0.090 0.000 2.406 9 Y HA 0.612 5.162 4.550 -0.000 0.000 0.340 9 Y C -0.348 175.635 175.900 0.138 0.000 0.975 9 Y CA -0.415 57.774 58.100 0.149 0.000 1.056 9 Y CB 1.958 40.532 38.460 0.191 0.000 1.210 9 Y HN 0.668 nan 8.280 nan 0.000 0.448 10 Q N 5.507 125.285 119.800 -0.037 0.000 2.372 10 Q HA 0.431 4.771 4.340 -0.000 0.000 0.273 10 Q C -2.027 174.035 176.000 0.104 0.000 1.078 10 Q CA -0.994 54.863 55.803 0.090 0.000 0.806 10 Q CB 3.379 32.127 28.738 0.016 0.000 1.332 10 Q HN 0.632 nan 8.270 nan 0.000 0.435 11 F N 1.740 121.759 119.950 0.114 0.000 2.536 11 F HA 0.480 5.006 4.527 -0.000 0.000 0.322 11 F C -1.404 174.452 175.800 0.094 0.000 1.144 11 F CA -0.588 57.488 58.000 0.127 0.000 0.924 11 F CB 1.324 40.459 39.000 0.226 0.000 1.181 11 F HN 0.292 nan 8.300 nan 0.000 0.438 12 K N 4.537 124.477 120.400 -0.768 0.000 2.450 12 K HA 0.533 4.853 4.320 -0.000 0.000 0.257 12 K C -0.120 176.015 176.600 -0.776 0.000 0.953 12 K CA -0.855 55.086 56.287 -0.577 0.000 0.844 12 K CB 1.940 34.289 32.500 -0.252 0.000 1.103 12 K HN 0.821 nan 8.250 nan 0.000 0.429 13 G N 4.550 113.012 108.800 -0.563 0.000 3.058 13 G HA2 0.233 4.193 3.960 -0.000 0.000 0.316 13 G HA3 0.233 4.193 3.960 -0.000 0.000 0.316 13 G C -0.017 174.798 174.900 -0.142 0.000 0.951 13 G CA -0.480 44.443 45.100 -0.296 0.000 1.535 13 G HN 0.431 nan 8.290 nan 0.000 0.500 14 M N 0.688 120.204 119.600 -0.141 0.000 2.314 14 M HA 0.395 4.874 4.480 -0.000 0.000 0.342 14 M C -0.468 175.734 176.300 -0.164 0.000 1.171 14 M CA -0.308 54.889 55.300 -0.172 0.000 1.098 14 M CB 1.839 34.325 32.600 -0.191 0.000 1.559 14 M HN 0.185 nan 8.290 nan 0.000 0.459 15 c N 2.369 120.772 118.600 -0.329 0.000 2.482 15 c HA 0.609 5.179 4.570 -0.000 0.000 0.317 15 c C -1.161 172.515 174.090 -0.690 0.000 1.197 15 c CA -0.897 55.197 56.329 -0.392 0.000 1.432 15 c CB 0.762 43.077 42.510 -0.325 0.000 2.062 15 c HN 0.686 nan 8.230 nan 0.000 0.471 16 Y N 1.995 121.999 120.300 -0.492 0.000 2.335 16 Y HA 0.678 5.228 4.550 -0.001 0.000 0.338 16 Y C -0.197 175.404 175.900 -0.497 0.000 0.977 16 Y CA -0.621 57.275 58.100 -0.340 0.000 1.114 16 Y CB 0.745 39.108 38.460 -0.162 0.000 1.182 16 Y HN 0.522 nan 8.280 nan 0.000 0.463 17 F N 1.157 121.204 119.950 0.163 0.000 2.482 17 F HA 0.696 5.222 4.527 -0.001 0.000 0.331 17 F C -0.021 175.826 175.800 0.079 0.000 1.115 17 F CA -0.804 57.250 58.000 0.090 0.000 0.955 17 F CB 2.218 41.301 39.000 0.138 0.000 1.136 17 F HN 0.253 nan 8.300 nan 0.000 0.452 18 T N 1.974 116.647 114.554 0.198 0.000 2.921 18 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 18 T C -0.735 174.007 174.700 0.069 0.000 1.013 18 T CA -1.040 61.132 62.100 0.121 0.000 0.990 18 T CB 1.321 70.236 68.868 0.077 0.000 1.023 18 T HN 0.596 nan 8.240 nan 0.000 0.447 19 N N 2.140 120.877 118.700 0.060 0.000 2.641 19 N HA -0.159 4.580 4.740 -0.000 0.000 0.267 19 N C 0.826 176.336 175.510 0.000 0.000 1.087 19 N CA 2.134 55.203 53.050 0.031 0.000 0.731 19 N CB -1.163 37.336 38.487 0.019 0.000 0.886 19 N HN 1.443 nan 8.380 nan 0.000 0.547 20 G N 0.612 109.409 108.800 -0.005 0.000 2.556 20 G HA2 -0.360 3.599 3.960 -0.000 0.000 0.283 20 G HA3 -0.360 3.599 3.960 -0.000 0.000 0.283 20 G C 0.724 175.414 174.900 -0.351 0.000 1.177 20 G CA 1.382 46.414 45.100 -0.114 0.000 0.978 20 G HN 1.412 nan 8.290 nan 0.000 0.554 21 T N -1.701 112.669 114.554 -0.307 0.000 3.129 21 T HA 0.475 4.824 4.350 -0.000 0.000 0.267 21 T C 1.437 176.092 174.700 -0.076 0.000 1.018 21 T CA 1.092 63.039 62.100 -0.256 0.000 0.903 21 T CB 0.730 69.449 68.868 -0.248 0.000 1.067 21 T HN 0.643 nan 8.240 nan 0.000 0.549 22 E N 1.705 121.873 120.200 -0.054 0.000 2.077 22 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 22 E C 0.603 177.199 176.600 -0.005 0.000 0.989 22 E CA 0.705 57.093 56.400 -0.019 0.000 0.800 22 E CB 0.098 29.790 29.700 -0.013 0.000 0.746 22 E HN 0.455 nan 8.360 nan 0.000 0.452 23 R N 0.798 121.300 120.500 0.003 0.000 2.337 23 R HA 0.387 4.727 4.340 -0.000 0.000 0.319 23 R C -1.346 174.968 176.300 0.024 0.000 0.954 23 R CA -0.319 55.787 56.100 0.010 0.000 0.840 23 R CB 1.993 32.300 30.300 0.012 0.000 1.164 23 R HN -0.140 nan 8.270 nan 0.000 0.472 24 V N 3.100 123.015 119.914 0.002 0.000 2.709 24 V HA 0.552 4.671 4.120 -0.000 0.000 0.308 24 V C -0.554 175.499 176.094 -0.067 0.000 1.062 24 V CA -0.948 61.325 62.300 -0.046 0.000 0.901 24 V CB 2.204 34.037 31.823 0.016 0.000 1.003 24 V HN 0.669 nan 8.190 nan 0.000 0.425 25 R N 3.663 124.099 120.500 -0.107 0.000 2.538 25 R HA 0.710 5.050 4.340 -0.000 0.000 0.292 25 R C -1.890 174.415 176.300 0.007 0.000 1.008 25 R CA -0.570 55.503 56.100 -0.045 0.000 0.896 25 R CB 1.819 32.083 30.300 -0.060 0.000 1.187 25 R HN 0.766 nan 8.270 nan 0.000 0.440 26 L N 4.853 126.094 121.223 0.029 0.000 2.307 26 L HA 0.682 5.022 4.340 -0.000 0.000 0.282 26 L C -1.372 175.572 176.870 0.123 0.000 1.051 26 L CA -0.710 54.178 54.840 0.080 0.000 0.804 26 L CB 1.691 43.813 42.059 0.105 0.000 1.197 26 L HN 0.512 nan 8.230 nan 0.000 0.431 27 V N 3.895 123.907 119.914 0.163 0.000 2.498 27 V HA 0.266 4.386 4.120 -0.000 0.000 0.283 27 V C -0.286 175.883 176.094 0.124 0.000 1.015 27 V CA -0.472 61.917 62.300 0.149 0.000 0.867 27 V CB 1.537 33.461 31.823 0.167 0.000 1.025 27 V HN 0.857 nan 8.190 nan 0.000 0.441 28 S N 5.367 121.167 115.700 0.166 0.000 2.499 28 S HA 0.759 5.229 4.470 -0.000 0.000 0.279 28 S C -0.325 174.356 174.600 0.134 0.000 1.219 28 S CA -0.815 57.441 58.200 0.093 0.000 1.062 28 S CB 1.174 64.558 63.200 0.307 0.000 0.978 28 S HN 0.697 nan 8.310 nan 0.000 0.489 29 R N 2.059 122.536 120.500 -0.039 0.000 2.480 29 R HA 0.516 4.855 4.340 -0.000 0.000 0.306 29 R C -0.976 175.413 176.300 0.149 0.000 0.958 29 R CA -0.505 55.641 56.100 0.075 0.000 0.861 29 R CB 2.045 32.353 30.300 0.013 0.000 1.171 29 R HN 0.609 nan 8.270 nan 0.000 0.445 30 S N 3.967 119.837 115.700 0.283 0.000 2.429 30 S HA 0.475 4.945 4.470 -0.000 0.000 0.302 30 S C -0.128 174.477 174.600 0.009 0.000 1.115 30 S CA -0.638 57.718 58.200 0.260 0.000 1.095 30 S CB 0.616 64.052 63.200 0.394 0.000 0.987 30 S HN 0.345 nan 8.310 nan 0.000 0.474 31 I N 3.500 123.936 120.570 -0.222 0.000 2.465 31 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 31 I C -0.838 175.123 176.117 -0.260 0.000 1.014 31 I CA -0.820 60.377 61.300 -0.173 0.000 1.093 31 I CB 1.241 39.182 38.000 -0.098 0.000 1.267 31 I HN 0.624 nan 8.210 nan 0.000 0.431 32 Y N 7.732 127.940 120.300 -0.154 0.000 2.342 32 Y HA 0.333 4.883 4.550 -0.001 0.000 0.338 32 Y C 0.935 176.849 175.900 0.025 0.000 0.965 32 Y CA 0.066 58.147 58.100 -0.031 0.000 1.159 32 Y CB 0.481 38.974 38.460 0.056 0.000 1.157 32 Y HN 0.725 nan 8.280 nan 0.000 0.486 33 N N 3.067 121.531 118.700 -0.393 0.000 2.635 33 N HA -0.347 4.392 4.740 -0.000 0.000 0.174 33 N C 0.562 175.993 175.510 -0.132 0.000 0.435 33 N CA 2.176 55.046 53.050 -0.300 0.000 1.657 33 N CB -0.652 37.600 38.487 -0.392 0.000 1.371 33 N HN 0.770 nan 8.380 nan 0.000 0.396 34 R N 2.375 122.822 120.500 -0.088 0.000 2.535 34 R HA 0.123 4.462 4.340 -0.000 0.000 0.323 34 R C -0.334 175.962 176.300 -0.006 0.000 0.979 34 R CA 0.043 56.119 56.100 -0.040 0.000 1.120 34 R CB 0.627 30.907 30.300 -0.033 0.000 1.306 34 R HN 0.603 nan 8.270 nan 0.000 0.540 35 E N 1.122 121.333 120.200 0.020 0.000 2.158 35 E HA 0.200 4.550 4.350 -0.000 0.000 0.271 35 E C -1.006 175.632 176.600 0.064 0.000 0.911 35 E CA -0.643 55.788 56.400 0.051 0.000 0.767 35 E CB 1.655 31.403 29.700 0.080 0.000 1.120 35 E HN -0.056 nan 8.360 nan 0.000 0.405 36 E N 4.189 124.420 120.200 0.051 0.000 2.366 36 E HA 0.034 4.384 4.350 -0.000 0.000 0.266 36 E C 0.532 177.183 176.600 0.086 0.000 1.015 36 E CA -0.035 56.401 56.400 0.061 0.000 0.906 36 E CB 0.585 30.319 29.700 0.056 0.000 0.979 36 E HN 0.788 nan 8.360 nan 0.000 0.443 37 I N 1.381 122.015 120.570 0.107 0.000 3.883 37 I HA 0.224 4.394 4.170 -0.000 0.000 0.305 37 I C -0.317 175.889 176.117 0.148 0.000 1.247 37 I CA -0.302 61.066 61.300 0.114 0.000 1.350 37 I CB 0.784 38.850 38.000 0.109 0.000 1.194 37 I HN 0.135 nan 8.210 nan 0.000 0.441 38 V N 2.025 122.066 119.914 0.211 0.000 2.789 38 V HA 0.581 4.700 4.120 -0.000 0.000 0.311 38 V C -0.648 175.649 176.094 0.338 0.000 1.073 38 V CA -0.579 61.907 62.300 0.309 0.000 0.921 38 V CB 2.222 34.321 31.823 0.461 0.000 1.009 38 V HN 0.358 nan 8.190 nan 0.000 0.426 39 R N 2.752 123.461 120.500 0.349 0.000 2.698 39 R HA 0.621 4.960 4.340 -0.000 0.000 0.275 39 R C -2.425 174.068 176.300 0.321 0.000 1.001 39 R CA -0.600 55.676 56.100 0.294 0.000 0.896 39 R CB 2.310 32.699 30.300 0.148 0.000 1.218 39 R HN 0.634 nan 8.270 nan 0.000 0.462 40 F N 3.545 123.563 119.950 0.114 0.000 2.500 40 F HA 0.336 4.863 4.527 -0.000 0.000 0.349 40 F C -1.152 174.601 175.800 -0.079 0.000 1.127 40 F CA -0.668 57.274 58.000 -0.096 0.000 0.998 40 F CB 1.297 40.101 39.000 -0.327 0.000 1.237 40 F HN 0.426 nan 8.300 nan 0.000 0.439 41 D N 3.180 123.212 120.400 -0.615 0.000 2.303 41 D HA 0.148 4.788 4.640 -0.000 0.000 0.236 41 D C 0.932 176.875 176.300 -0.595 0.000 1.068 41 D CA 0.032 53.793 54.000 -0.399 0.000 0.830 41 D CB 2.038 42.677 40.800 -0.267 0.000 1.109 41 D HN 0.585 nan 8.370 nan 0.000 0.496 42 S N 2.622 118.150 115.700 -0.286 0.000 2.442 42 S HA -0.169 4.300 4.470 -0.000 0.000 0.236 42 S C 1.166 175.662 174.600 -0.173 0.000 1.007 42 S CA 0.684 58.782 58.200 -0.170 0.000 0.965 42 S CB 0.085 63.304 63.200 0.032 0.000 0.773 42 S HN 0.393 nan 8.310 nan 0.000 0.504 43 D N 1.014 121.311 120.400 -0.172 0.000 2.264 43 D HA 0.042 4.681 4.640 -0.000 0.000 0.208 43 D C 1.727 177.934 176.300 -0.155 0.000 0.966 43 D CA 0.546 54.465 54.000 -0.136 0.000 0.864 43 D CB 0.006 40.729 40.800 -0.128 0.000 0.933 43 D HN 0.396 nan 8.370 nan 0.000 0.499 44 V N -1.304 118.470 119.914 -0.233 0.000 2.795 44 V HA 0.237 4.357 4.120 -0.000 0.000 0.243 44 V C 1.916 177.864 176.094 -0.243 0.000 1.069 44 V CA 0.966 63.132 62.300 -0.224 0.000 1.089 44 V CB 0.150 31.822 31.823 -0.251 0.000 0.756 44 V HN 0.309 nan 8.190 nan 0.000 0.471 45 G N 1.283 109.853 108.800 -0.382 0.000 2.176 45 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 45 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 45 G C 0.147 174.925 174.900 -0.203 0.000 0.979 45 G CA 0.550 45.502 45.100 -0.247 0.000 0.641 45 G HN 0.755 nan 8.290 nan 0.000 0.530 46 E N -0.964 119.009 120.200 -0.378 0.000 2.445 46 E HA 0.681 5.031 4.350 -0.000 0.000 0.279 46 E C -0.905 175.597 176.600 -0.162 0.000 1.018 46 E CA -1.426 54.925 56.400 -0.081 0.000 0.816 46 E CB 0.651 30.394 29.700 0.071 0.000 1.356 46 E HN 0.066 nan 8.360 nan 0.000 0.462 47 F N 0.931 121.061 119.950 0.299 0.000 2.471 47 F HA 0.398 4.926 4.527 0.000 0.000 0.353 47 F C 0.748 176.656 175.800 0.179 0.000 1.113 47 F CA -0.021 58.181 58.000 0.335 0.000 1.262 47 F CB 0.744 40.032 39.000 0.480 0.000 1.146 47 F HN 0.148 nan 8.300 nan 0.000 0.578 48 R N 1.636 122.337 120.500 0.335 0.000 2.621 48 R HA 0.610 4.949 4.340 -0.000 0.000 0.284 48 R C -1.079 175.343 176.300 0.203 0.000 0.998 48 R CA -1.207 55.011 56.100 0.197 0.000 0.895 48 R CB 1.860 32.211 30.300 0.086 0.000 1.195 48 R HN 0.666 nan 8.270 nan 0.000 0.450 49 A N 1.885 124.793 122.820 0.147 0.000 2.320 49 A HA 0.264 4.584 4.320 -0.000 0.000 0.287 49 A C 1.048 178.686 177.584 0.091 0.000 1.181 49 A CA -0.442 51.668 52.037 0.122 0.000 0.831 49 A CB 0.817 19.864 19.000 0.079 0.000 1.102 49 A HN 0.596 nan 8.150 nan 0.000 0.513 50 V N 2.544 122.513 119.914 0.092 0.000 3.052 50 V HA 0.161 4.281 4.120 -0.000 0.000 0.254 50 V C 0.834 176.961 176.094 0.054 0.000 1.100 50 V CA 2.187 64.527 62.300 0.066 0.000 1.112 50 V CB -0.534 31.329 31.823 0.067 0.000 0.738 50 V HN 1.190 nan 8.190 nan 0.000 0.469 51 T N -4.198 110.391 114.554 0.059 0.000 2.883 51 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 51 T C 0.367 175.089 174.700 0.037 0.000 1.117 51 T CA -0.175 61.953 62.100 0.047 0.000 1.006 51 T CB 1.566 70.466 68.868 0.054 0.000 1.191 51 T HN -0.054 nan 8.240 nan 0.000 0.508 52 L N 0.818 122.057 121.223 0.025 0.000 2.043 52 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 52 L C 2.446 179.315 176.870 -0.001 0.000 1.075 52 L CA 1.496 56.342 54.840 0.011 0.000 0.752 52 L CB -1.273 40.790 42.059 0.006 0.000 0.891 52 L HN 0.802 nan 8.230 nan 0.000 0.432 53 L N -0.467 120.756 121.223 -0.000 0.000 2.089 53 L HA -0.163 4.176 4.340 -0.000 0.000 0.213 53 L C 2.055 178.908 176.870 -0.028 0.000 1.079 53 L CA 2.093 56.916 54.840 -0.027 0.000 0.758 53 L CB -1.105 40.938 42.059 -0.027 0.000 0.891 53 L HN 0.326 nan 8.230 nan 0.000 0.433 54 G N -2.218 106.587 108.800 0.009 0.000 3.233 54 G HA2 0.009 3.969 3.960 -0.000 0.000 0.227 54 G HA3 0.009 3.969 3.960 -0.000 0.000 0.227 54 G C 1.279 176.174 174.900 -0.007 0.000 1.175 54 G CA 0.150 45.260 45.100 0.017 0.000 0.781 54 G HN 0.294 nan 8.290 nan 0.000 0.542 55 L N 1.327 122.539 121.223 -0.018 0.000 2.056 55 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 55 L C 0.010 176.841 176.870 -0.066 0.000 1.078 55 L CA 1.670 56.498 54.840 -0.020 0.000 0.749 55 L CB -0.800 41.252 42.059 -0.012 0.000 0.901 55 L HN 0.007 nan 8.230 nan 0.000 0.433 56 P HA -0.166 nan 4.420 nan 0.000 0.214 56 P C 1.587 178.740 177.300 -0.246 0.000 1.163 56 P CA 2.148 65.161 63.100 -0.145 0.000 0.883 56 P CB -0.184 31.423 31.700 -0.155 0.000 0.788 57 A N -0.345 122.245 122.820 -0.383 0.000 1.933 57 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 57 A C 2.288 179.404 177.584 -0.780 0.000 1.175 57 A CA 2.040 53.573 52.037 -0.839 0.000 0.628 57 A CB -1.590 16.795 19.000 -1.025 0.000 0.814 57 A HN 0.190 nan 8.150 nan 0.000 0.444 58 A N -0.077 122.580 122.820 -0.272 0.000 1.858 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 58 A C 1.937 179.539 177.584 0.030 0.000 1.190 58 A CA 1.680 53.732 52.037 0.025 0.000 0.617 58 A CB -0.630 18.448 19.000 0.130 0.000 0.827 58 A HN 0.611 nan 8.150 nan 0.000 0.443 59 E N -1.743 118.449 120.200 -0.012 0.000 2.085 59 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 59 E C 1.900 178.496 176.600 -0.006 0.000 0.994 59 E CA 1.552 57.961 56.400 0.014 0.000 0.801 59 E CB -0.324 29.379 29.700 0.004 0.000 0.743 59 E HN 0.772 nan 8.360 nan 0.000 0.453 60 Y N 0.426 120.607 120.300 -0.199 0.000 2.114 60 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 60 Y C 1.904 177.748 175.900 -0.093 0.000 1.143 60 Y CA 1.580 59.556 58.100 -0.207 0.000 1.135 60 Y CB -0.358 37.873 38.460 -0.381 0.000 0.980 60 Y HN 0.110 nan 8.280 nan 0.000 0.499 61 W N 0.852 121.988 121.300 -0.273 0.000 2.363 61 W HA -0.190 4.469 4.660 -0.001 0.000 0.296 61 W C 2.007 178.413 176.519 -0.189 0.000 1.212 61 W CA 1.247 58.323 57.345 -0.448 0.000 1.260 61 W CB -1.330 27.555 29.460 -0.958 0.000 1.131 61 W HN 0.231 nan 8.180 nan 0.000 0.530 62 N N 0.070 118.888 118.700 0.197 0.000 2.459 62 N HA -0.119 4.621 4.740 -0.000 0.000 0.181 62 N C 1.796 177.363 175.510 0.094 0.000 1.046 62 N CA 1.604 54.807 53.050 0.255 0.000 0.904 62 N CB -0.415 38.225 38.487 0.255 0.000 0.964 62 N HN 0.142 nan 8.380 nan 0.000 0.444 63 S N -0.526 115.157 115.700 -0.028 0.000 2.496 63 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 63 S C 0.685 175.227 174.600 -0.096 0.000 0.996 63 S CA 0.108 58.270 58.200 -0.063 0.000 0.927 63 S CB 0.170 63.312 63.200 -0.098 0.000 0.774 63 S HN -0.000 nan 8.310 nan 0.000 0.524 64 Q N 1.890 121.604 119.800 -0.142 0.000 2.490 64 Q HA 0.348 4.687 4.340 -0.000 0.000 0.226 64 Q C 0.425 176.421 176.000 -0.007 0.000 1.132 64 Q CA -0.250 55.486 55.803 -0.113 0.000 0.928 64 Q CB 1.081 29.709 28.738 -0.184 0.000 1.299 64 Q HN 0.277 nan 8.270 nan 0.000 0.528 65 K N 1.511 121.914 120.400 0.005 0.000 2.152 65 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 65 K C 1.112 177.728 176.600 0.027 0.000 1.048 65 K CA 1.295 57.600 56.287 0.030 0.000 0.933 65 K CB 0.115 32.629 32.500 0.022 0.000 0.721 65 K HN 0.592 nan 8.250 nan 0.000 0.447 66 D N 1.163 121.570 120.400 0.011 0.000 2.097 66 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 66 D C 1.891 178.195 176.300 0.006 0.000 0.989 66 D CA 0.881 54.885 54.000 0.007 0.000 0.827 66 D CB -0.380 40.421 40.800 0.002 0.000 0.966 66 D HN 0.051 nan 8.370 nan 0.000 0.456 67 I N 0.996 121.573 120.570 0.011 0.000 2.179 67 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 67 I C 2.869 179.015 176.117 0.049 0.000 1.088 67 I CA 0.460 61.766 61.300 0.011 0.000 1.357 67 I CB -1.084 36.918 38.000 0.003 0.000 1.051 67 I HN 0.066 nan 8.210 nan 0.000 0.409 68 L N 0.573 121.869 121.223 0.121 0.000 1.990 68 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 68 L C 2.624 179.513 176.870 0.031 0.000 1.072 68 L CA 1.677 56.599 54.840 0.136 0.000 0.755 68 L CB -0.352 41.812 42.059 0.176 0.000 0.889 68 L HN 0.298 nan 8.230 nan 0.000 0.432 69 E N -0.606 119.611 120.200 0.029 0.000 2.085 69 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 69 E C 2.268 178.857 176.600 -0.019 0.000 0.994 69 E CA 1.276 57.684 56.400 0.012 0.000 0.801 69 E CB -0.023 29.685 29.700 0.014 0.000 0.743 69 E HN 0.441 nan 8.360 nan 0.000 0.453 70 R N 0.436 120.912 120.500 -0.040 0.000 2.090 70 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 70 R C 2.239 178.466 176.300 -0.122 0.000 1.110 70 R CA 0.964 57.026 56.100 -0.063 0.000 0.973 70 R CB -0.083 30.181 30.300 -0.060 0.000 0.869 70 R HN -0.117 nan 8.270 nan 0.000 0.440 71 K N 1.169 121.436 120.400 -0.221 0.000 2.097 71 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 71 K C 1.790 178.155 176.600 -0.390 0.000 1.050 71 K CA 1.393 57.381 56.287 -0.498 0.000 0.938 71 K CB 0.055 31.952 32.500 -1.005 0.000 0.718 71 K HN -0.004 nan 8.250 nan 0.000 0.442 72 R N -0.822 119.593 120.500 -0.143 0.000 2.285 72 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 72 R C 1.571 177.896 176.300 0.043 0.000 1.068 72 R CA 0.896 57.043 56.100 0.078 0.000 1.004 72 R CB 0.000 30.361 30.300 0.101 0.000 0.873 72 R HN 0.178 nan 8.270 nan 0.000 0.467 73 A N 0.111 122.926 122.820 -0.008 0.000 2.252 73 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 73 A C 2.049 179.637 177.584 0.008 0.000 1.188 73 A CA 0.520 52.561 52.037 0.007 0.000 0.863 73 A CB 0.129 19.127 19.000 -0.003 0.000 0.893 73 A HN 0.268 nan 8.150 nan 0.000 0.495 74 A N 0.203 123.013 122.820 -0.017 0.000 1.978 74 A HA -0.061 4.259 4.320 -0.000 0.000 0.220 74 A C 2.061 179.675 177.584 0.050 0.000 1.170 74 A CA 1.885 53.922 52.037 -0.000 0.000 0.636 74 A CB -0.908 18.068 19.000 -0.041 0.000 0.810 74 A HN 0.511 nan 8.150 nan 0.000 0.448 75 V N 0.486 120.439 119.914 0.065 0.000 2.380 75 V HA -0.279 3.840 4.120 -0.000 0.000 0.251 75 V C 1.938 178.090 176.094 0.097 0.000 1.063 75 V CA 2.309 64.654 62.300 0.076 0.000 1.055 75 V CB -0.741 31.122 31.823 0.066 0.000 0.657 75 V HN 0.548 nan 8.190 nan 0.000 0.455 76 D N -0.624 119.827 120.400 0.085 0.000 2.269 76 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 76 D C 2.281 178.650 176.300 0.115 0.000 0.962 76 D CA 0.706 54.766 54.000 0.100 0.000 0.884 76 D CB -0.116 40.727 40.800 0.072 0.000 1.023 76 D HN 0.308 nan 8.370 nan 0.000 0.484 77 R N 1.105 121.646 120.500 0.068 0.000 2.080 77 R HA -0.117 4.222 4.340 -0.000 0.000 0.236 77 R C 2.026 178.361 176.300 0.058 0.000 1.137 77 R CA 1.364 57.481 56.100 0.028 0.000 0.943 77 R CB -0.086 30.209 30.300 -0.009 0.000 0.846 77 R HN 0.001 nan 8.270 nan 0.000 0.431 78 V N -0.432 119.540 119.914 0.095 0.000 2.423 78 V HA -0.190 3.930 4.120 -0.000 0.000 0.233 78 V C 2.555 178.794 176.094 0.241 0.000 1.067 78 V CA 1.253 63.639 62.300 0.143 0.000 1.073 78 V CB -0.565 31.322 31.823 0.105 0.000 0.715 78 V HN 0.493 nan 8.190 nan 0.000 0.485 79 c N 0.612 119.349 118.600 0.229 0.000 2.396 79 c HA -0.192 4.378 4.570 -0.000 0.000 0.281 79 c C 2.884 177.275 174.090 0.502 0.000 1.208 79 c CA 1.193 57.743 56.329 0.368 0.000 1.754 79 c CB -1.335 41.276 42.510 0.168 0.000 2.044 79 c HN 0.475 nan 8.230 nan 0.000 0.449 80 R N -0.412 120.303 120.500 0.360 0.000 2.159 80 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 80 R C 2.054 178.499 176.300 0.241 0.000 1.131 80 R CA 1.764 58.037 56.100 0.289 0.000 0.982 80 R CB -0.606 29.802 30.300 0.180 0.000 0.868 80 R HN 0.752 nan 8.270 nan 0.000 0.453 81 H N 1.172 120.336 119.070 0.158 0.000 2.299 81 H HA -0.011 4.544 4.556 -0.001 0.000 0.302 81 H C 1.704 177.097 175.328 0.109 0.000 1.078 81 H CA 1.793 57.908 56.048 0.111 0.000 1.323 81 H CB -0.016 29.798 29.762 0.087 0.000 1.381 81 H HN 0.061 nan 8.280 nan 0.000 0.498 82 N N -0.273 118.524 118.700 0.162 0.000 2.289 82 N HA -0.182 4.557 4.740 -0.000 0.000 0.184 82 N C 1.544 177.036 175.510 -0.031 0.000 1.016 82 N CA 0.976 54.064 53.050 0.063 0.000 0.872 82 N CB -0.581 38.015 38.487 0.182 0.000 0.973 82 N HN 0.468 nan 8.380 nan 0.000 0.433 83 Y N 1.991 122.212 120.300 -0.131 0.000 2.333 83 Y HA -0.142 4.408 4.550 0.001 0.000 0.290 83 Y C 2.177 177.942 175.900 -0.225 0.000 1.144 83 Y CA 1.328 59.229 58.100 -0.333 0.000 1.228 83 Y CB 0.135 38.264 38.460 -0.553 0.000 0.985 83 Y HN 0.022 nan 8.280 nan 0.000 0.542 84 Q N 0.024 119.801 119.800 -0.039 0.000 2.079 84 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 84 Q C 2.370 178.280 176.000 -0.150 0.000 0.974 84 Q CA 1.500 57.257 55.803 -0.077 0.000 0.840 84 Q CB -0.529 28.148 28.738 -0.101 0.000 0.898 84 Q HN 0.538 nan 8.270 nan 0.000 0.430 85 L N 0.351 121.459 121.223 -0.192 0.000 2.141 85 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 85 L C 2.264 179.030 176.870 -0.173 0.000 1.094 85 L CA 0.959 55.701 54.840 -0.163 0.000 0.763 85 L CB -0.345 41.627 42.059 -0.144 0.000 0.908 85 L HN 0.148 nan 8.230 nan 0.000 0.437 86 E N 0.706 120.762 120.200 -0.239 0.000 2.072 86 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 86 E C 2.265 178.683 176.600 -0.302 0.000 0.985 86 E CA 0.903 57.125 56.400 -0.297 0.000 0.801 86 E CB -0.173 29.248 29.700 -0.465 0.000 0.750 86 E HN 0.333 nan 8.360 nan 0.000 0.452 87 L N -0.000 121.026 121.223 -0.328 0.000 2.191 87 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 87 L C 2.059 178.855 176.870 -0.122 0.000 1.103 87 L CA 1.064 55.777 54.840 -0.211 0.000 0.769 87 L CB -0.118 41.873 42.059 -0.114 0.000 0.908 87 L HN 0.059 nan 8.230 nan 0.000 0.438 88 R N -1.414 119.015 120.500 -0.120 0.000 2.300 88 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 88 R C 1.468 177.712 176.300 -0.094 0.000 0.920 88 R CA 1.086 57.133 56.100 -0.088 0.000 1.046 88 R CB 0.234 30.486 30.300 -0.080 0.000 0.984 88 R HN 0.506 nan 8.270 nan 0.000 0.493 89 T N -4.647 109.837 114.554 -0.118 0.000 3.359 89 T HA 0.047 4.396 4.350 -0.000 0.000 0.160 89 T C 1.796 176.414 174.700 -0.135 0.000 0.924 89 T CA 0.180 62.202 62.100 -0.130 0.000 0.951 89 T CB -0.336 68.441 68.868 -0.152 0.000 1.404 89 T HN -0.203 nan 8.240 nan 0.000 0.309 90 T N 2.927 117.387 114.554 -0.157 0.000 2.653 90 T HA 0.011 4.360 4.350 -0.000 0.000 0.268 90 T C 1.814 176.528 174.700 0.024 0.000 1.035 90 T CA 1.760 63.791 62.100 -0.115 0.000 1.154 90 T CB -0.753 68.084 68.868 -0.052 0.000 0.862 90 T HN 0.278 nan 8.240 nan 0.000 0.441 91 L N 0.509 121.715 121.223 -0.029 0.000 2.551 91 L HA 0.037 4.377 4.340 -0.000 0.000 0.228 91 L C 2.459 179.354 176.870 0.042 0.000 1.153 91 L CA 0.848 55.695 54.840 0.012 0.000 0.851 91 L CB -0.364 41.627 42.059 -0.113 0.000 0.959 91 L HN 0.308 nan 8.230 nan 0.000 0.451 92 Q N -0.451 119.360 119.800 0.017 0.000 2.384 92 Q HA 0.058 4.398 4.340 -0.000 0.000 0.207 92 Q C 0.734 176.772 176.000 0.063 0.000 0.904 92 Q CA -0.215 55.603 55.803 0.026 0.000 0.933 92 Q CB 0.496 29.227 28.738 -0.013 0.000 1.077 92 Q HN 0.299 nan 8.270 nan 0.000 0.522 93 R N 1.688 122.239 120.500 0.084 0.000 2.502 93 R HA 0.060 4.400 4.340 -0.000 0.000 0.292 93 R C -0.775 175.689 176.300 0.274 0.000 0.998 93 R CA 0.655 56.818 56.100 0.106 0.000 1.056 93 R CB 0.354 30.642 30.300 -0.021 0.000 0.939 93 R HN -0.036 nan 8.270 nan 0.000 0.411 94 R N 3.569 124.199 120.500 0.216 0.000 2.539 94 R HA 0.263 4.603 4.340 -0.000 0.000 0.295 94 R C -1.514 174.926 176.300 0.234 0.000 1.138 94 R CA -0.587 55.681 56.100 0.279 0.000 0.936 94 R CB 2.202 32.620 30.300 0.197 0.000 1.182 94 R HN 0.324 nan 8.270 nan 0.000 0.459 95 V N 3.175 123.267 119.914 0.298 0.000 2.334 95 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 95 V C 0.186 176.355 176.094 0.126 0.000 1.016 95 V CA -0.828 61.587 62.300 0.191 0.000 0.832 95 V CB 1.388 33.330 31.823 0.198 0.000 0.999 95 V HN 0.666 nan 8.190 nan 0.000 0.439 96 E N 7.019 127.261 120.200 0.070 0.000 2.414 96 E HA 0.127 4.477 4.350 -0.000 0.000 0.263 96 E C -2.196 174.390 176.600 -0.022 0.000 1.000 96 E CA -1.176 55.220 56.400 -0.006 0.000 0.914 96 E CB 0.543 30.253 29.700 0.016 0.000 0.948 96 E HN 0.481 nan 8.360 nan 0.000 0.444 97 P HA -0.015 nan 4.420 nan 0.000 0.275 97 P C -0.579 176.721 177.300 0.000 0.000 1.228 97 P CA -0.328 62.767 63.100 -0.009 0.000 0.786 97 P CB 0.790 32.380 31.700 -0.183 0.000 0.927 98 T N -0.775 113.808 114.554 0.048 0.000 2.767 98 T HA 0.452 4.801 4.350 -0.000 0.000 0.284 98 T C -0.095 174.620 174.700 0.025 0.000 0.973 98 T CA -0.651 61.466 62.100 0.029 0.000 0.996 98 T CB 0.381 69.273 68.868 0.041 0.000 0.927 98 T HN 0.122 nan 8.240 nan 0.000 0.456 99 V N 4.010 123.924 119.914 0.001 0.000 2.435 99 V HA 0.653 4.772 4.120 -0.000 0.000 0.290 99 V C 0.238 176.340 176.094 0.014 0.000 1.030 99 V CA -0.586 61.708 62.300 -0.010 0.000 0.881 99 V CB 1.652 33.442 31.823 -0.054 0.000 0.983 99 V HN 1.144 nan 8.190 nan 0.000 0.445 100 T N 5.671 120.241 114.554 0.026 0.000 2.916 100 T HA 0.635 4.985 4.350 -0.000 0.000 0.298 100 T C -0.603 174.139 174.700 0.070 0.000 1.031 100 T CA -0.283 61.849 62.100 0.055 0.000 0.993 100 T CB 1.493 70.395 68.868 0.057 0.000 1.045 100 T HN 0.385 nan 8.240 nan 0.000 0.454 101 I N 3.104 123.742 120.570 0.113 0.000 2.404 101 I HA 0.633 4.803 4.170 -0.000 0.000 0.293 101 I C -0.087 176.084 176.117 0.091 0.000 0.992 101 I CA -0.592 60.789 61.300 0.135 0.000 1.149 101 I CB 1.757 39.899 38.000 0.237 0.000 1.315 101 I HN 0.751 nan 8.210 nan 0.000 0.446 102 S N 6.578 122.272 115.700 -0.009 0.000 2.562 102 S HA 0.570 5.039 4.470 -0.000 0.000 0.274 102 S C -3.019 171.481 174.600 -0.167 0.000 1.160 102 S CA -1.157 57.014 58.200 -0.049 0.000 0.933 102 S CB 2.272 65.486 63.200 0.024 0.000 1.100 102 S HN 0.307 nan 8.310 nan 0.000 0.468 103 P HA 0.333 nan 4.420 nan 0.000 0.278 103 P C -0.276 176.949 177.300 -0.124 0.000 1.266 103 P CA -0.515 62.421 63.100 -0.273 0.000 0.807 103 P CB 0.753 32.259 31.700 -0.323 0.000 1.094 104 S N 1.073 116.700 115.700 -0.121 0.000 2.455 104 S HA 0.191 4.661 4.470 -0.000 0.000 0.278 104 S C 0.882 175.460 174.600 -0.037 0.000 1.216 104 S CA -0.811 57.348 58.200 -0.068 0.000 1.055 104 S CB 0.086 63.242 63.200 -0.073 0.000 0.939 104 S HN 0.451 nan 8.310 nan 0.000 0.494 114 L N 1.641 122.729 121.223 -0.225 0.000 2.381 114 L HA 0.691 5.030 4.340 -0.000 0.000 0.274 114 L C -1.698 174.960 176.870 -0.353 0.000 0.988 114 L CA -0.563 54.113 54.840 -0.274 0.000 0.824 114 L CB 1.313 43.262 42.059 -0.183 0.000 1.263 114 L HN 0.561 nan 8.230 nan 0.000 0.410 115 L N 5.559 126.486 121.223 -0.493 0.000 2.282 115 L HA 0.592 4.931 4.340 -0.000 0.000 0.288 115 L C -0.598 176.115 176.870 -0.262 0.000 1.033 115 L CA -0.171 54.346 54.840 -0.539 0.000 0.807 115 L CB 1.867 43.398 42.059 -0.880 0.000 1.209 115 L HN 0.350 nan 8.230 nan 0.000 0.423 116 V N 3.038 122.900 119.914 -0.087 0.000 2.417 116 V HA 0.294 4.413 4.120 -0.000 0.000 0.291 116 V C -0.349 175.871 176.094 0.211 0.000 1.024 116 V CA -0.690 61.659 62.300 0.081 0.000 0.861 116 V CB 1.625 33.459 31.823 0.019 0.000 0.985 116 V HN 0.873 nan 8.190 nan 0.000 0.436 117 c N 5.346 124.139 118.600 0.321 0.000 2.223 117 c HA 0.559 5.129 4.570 -0.000 0.000 0.324 117 c C 0.744 174.873 174.090 0.065 0.000 1.196 117 c CA -0.387 56.026 56.329 0.139 0.000 1.628 117 c CB -0.573 41.849 42.510 -0.146 0.000 2.229 117 c HN 0.878 nan 8.230 nan 0.000 0.486 118 S N 4.550 120.283 115.700 0.056 0.000 2.439 118 S HA 0.372 4.842 4.470 -0.000 0.000 0.282 118 S C -0.196 174.437 174.600 0.055 0.000 1.170 118 S CA -0.361 57.876 58.200 0.061 0.000 1.054 118 S CB 0.874 64.110 63.200 0.060 0.000 0.956 118 S HN 0.664 nan 8.310 nan 0.000 0.490 119 V N 4.919 124.885 119.914 0.086 0.000 2.294 119 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 119 V C 0.554 176.817 176.094 0.281 0.000 1.027 119 V CA -0.600 61.767 62.300 0.112 0.000 0.823 119 V CB 0.681 32.521 31.823 0.029 0.000 1.030 119 V HN 0.966 nan 8.190 nan 0.000 0.457 120 T N 0.046 114.736 114.554 0.226 0.000 2.942 120 T HA 0.517 4.867 4.350 -0.000 0.000 0.289 120 T C -0.291 174.530 174.700 0.202 0.000 1.044 120 T CA -0.634 61.586 62.100 0.200 0.000 1.023 120 T CB 1.670 70.596 68.868 0.096 0.000 1.123 120 T HN 0.539 nan 8.240 nan 0.000 0.512 121 D N 0.849 121.290 120.400 0.067 0.000 2.735 121 D HA -0.136 4.503 4.640 -0.000 0.000 0.235 121 D C -0.407 175.970 176.300 0.128 0.000 1.175 121 D CA 1.058 55.079 54.000 0.035 0.000 0.683 121 D CB -1.515 39.311 40.800 0.043 0.000 1.008 121 D HN 0.638 nan 8.370 nan 0.000 0.416 122 F N -1.344 118.654 119.950 0.081 0.000 2.598 122 F HA 0.793 5.319 4.527 -0.001 0.000 0.327 122 F C -0.773 175.215 175.800 0.314 0.000 1.057 122 F CA -1.439 56.582 58.000 0.036 0.000 0.957 122 F CB 1.658 40.508 39.000 -0.250 0.000 1.278 122 F HN -0.085 nan 8.300 nan 0.000 0.484 123 Y N 2.042 122.624 120.300 0.471 0.000 2.474 123 Y HA 0.450 5.000 4.550 -0.000 0.000 0.326 123 Y C -2.909 173.350 175.900 0.598 0.000 1.160 123 Y CA -2.098 56.337 58.100 0.558 0.000 1.056 123 Y CB 2.371 41.046 38.460 0.360 0.000 1.330 123 Y HN 0.527 nan 8.280 nan 0.000 0.447 124 P HA 0.185 nan 4.420 nan 0.000 0.286 124 P C -0.072 177.205 177.300 -0.038 0.000 1.293 124 P CA 0.585 63.407 63.100 -0.464 0.000 0.770 124 P CB 0.868 32.358 31.700 -0.350 0.000 1.206 125 A N -0.799 121.734 122.820 -0.478 0.000 1.930 125 A HA -0.139 4.180 4.320 -0.000 0.000 0.217 125 A C 1.002 178.505 177.584 -0.135 0.000 1.175 125 A CA 1.164 52.813 52.037 -0.648 0.000 0.627 125 A CB -1.366 16.919 19.000 -1.191 0.000 0.815 125 A HN 0.576 nan 8.150 nan 0.000 0.443 126 Q N -0.335 119.365 119.800 -0.168 0.000 2.264 126 Q HA 0.489 4.829 4.340 -0.000 0.000 0.296 126 Q C -0.442 175.490 176.000 -0.113 0.000 1.103 126 Q CA 1.006 56.726 55.803 -0.139 0.000 0.967 126 Q CB 0.241 28.877 28.738 -0.170 0.000 1.090 126 Q HN 0.612 nan 8.270 nan 0.000 0.379 127 I N 1.344 121.863 120.570 -0.085 0.000 2.918 127 I HA 0.532 4.702 4.170 -0.000 0.000 0.301 127 I C -1.744 174.317 176.117 -0.093 0.000 1.312 127 I CA -1.126 60.099 61.300 -0.125 0.000 1.007 127 I CB 2.074 39.886 38.000 -0.314 0.000 1.281 127 I HN 0.382 nan 8.210 nan 0.000 0.440 128 K N 4.910 125.258 120.400 -0.087 0.000 2.507 128 K HA 0.698 5.017 4.320 -0.000 0.000 0.251 128 K C -2.151 174.426 176.600 -0.039 0.000 0.943 128 K CA -0.428 55.834 56.287 -0.043 0.000 0.794 128 K CB 1.930 34.425 32.500 -0.008 0.000 1.188 128 K HN 0.295 nan 8.250 nan 0.000 0.428 129 V N 5.082 124.970 119.914 -0.044 0.000 2.487 129 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 129 V C -0.437 175.614 176.094 -0.072 0.000 1.028 129 V CA -0.838 61.419 62.300 -0.073 0.000 0.860 129 V CB 1.667 33.419 31.823 -0.118 0.000 0.991 129 V HN 0.712 nan 8.190 nan 0.000 0.427 130 R N 2.579 123.036 120.500 -0.071 0.000 2.740 130 R HA 0.557 4.897 4.340 -0.000 0.000 0.282 130 R C -1.676 174.490 176.300 -0.223 0.000 0.969 130 R CA -0.590 55.423 56.100 -0.145 0.000 0.918 130 R CB 2.498 32.679 30.300 -0.197 0.000 1.175 130 R HN 0.633 nan 8.270 nan 0.000 0.464 131 W N 1.538 122.686 121.300 -0.253 0.000 2.551 131 W HA 0.468 5.128 4.660 -0.000 0.000 0.330 131 W C -0.806 175.485 176.519 -0.381 0.000 1.063 131 W CA -0.384 56.875 57.345 -0.142 0.000 1.222 131 W CB 1.269 30.688 29.460 -0.067 0.000 1.349 131 W HN 0.332 nan 8.180 nan 0.000 0.536 132 F N 2.188 122.439 119.950 0.501 0.000 2.551 132 F HA 0.351 4.877 4.527 -0.001 0.000 0.316 132 F C 0.987 176.976 175.800 0.314 0.000 1.089 132 F CA -1.081 57.101 58.000 0.302 0.000 0.915 132 F CB 2.026 41.135 39.000 0.182 0.000 1.186 132 F HN 0.276 nan 8.300 nan 0.000 0.456 133 R N 1.589 122.296 120.500 0.345 0.000 2.051 133 R HA 0.151 4.490 4.340 -0.000 0.000 0.225 133 R C -0.091 176.170 176.300 -0.064 0.000 1.155 133 R CA 1.822 57.982 56.100 0.100 0.000 0.945 133 R CB -0.176 30.177 30.300 0.089 0.000 0.840 133 R HN 0.776 nan 8.270 nan 0.000 0.432 134 N N -1.602 117.125 118.700 0.044 0.000 2.527 134 N HA 0.197 4.936 4.740 -0.000 0.000 0.279 134 N C -1.238 174.293 175.510 0.035 0.000 1.571 134 N CA 0.632 53.681 53.050 -0.002 0.000 0.858 134 N CB 1.804 40.267 38.487 -0.040 0.000 1.422 134 N HN 0.441 nan 8.380 nan 0.000 0.491 135 D N -0.060 120.399 120.400 0.098 0.000 2.742 135 D HA -0.175 4.464 4.640 -0.000 0.000 0.181 135 D C 0.108 176.530 176.300 0.203 0.000 0.857 135 D CA 0.328 54.334 54.000 0.010 0.000 0.957 135 D CB -1.122 nan 40.800 nan 0.000 1.047 135 D HN 0.282 nan 8.370 nan 0.000 0.466 136 Q N 0.579 120.563 119.800 0.307 0.000 2.347 136 Q HA 0.466 4.806 4.340 -0.000 0.000 0.262 136 Q C -0.234 175.960 176.000 0.322 0.000 0.980 136 Q CA -0.224 55.749 55.803 0.282 0.000 0.867 136 Q CB 1.183 30.005 28.738 0.139 0.000 1.242 136 Q HN 0.662 nan 8.270 nan 0.000 0.453 137 E N 3.362 123.687 120.200 0.209 0.000 2.415 137 E HA -0.049 4.301 4.350 -0.000 0.000 0.263 137 E C -0.852 175.675 176.600 -0.122 0.000 0.995 137 E CA 0.309 56.536 56.400 -0.288 0.000 0.915 137 E CB 0.659 30.158 29.700 -0.335 0.000 0.951 137 E HN 0.413 nan 8.360 nan 0.000 0.449 138 E N 3.220 123.341 120.200 -0.131 0.000 2.158 138 E HA 0.123 4.473 4.350 -0.000 0.000 0.271 138 E C 0.047 176.626 176.600 -0.035 0.000 0.911 138 E CA -0.188 56.195 56.400 -0.028 0.000 0.767 138 E CB 1.887 31.606 29.700 0.032 0.000 1.120 138 E HN 0.753 nan 8.360 nan 0.000 0.405 139 T N -1.469 113.067 114.554 -0.030 0.000 2.964 139 T HA 0.303 4.652 4.350 -0.000 0.000 0.250 139 T C 0.788 175.477 174.700 -0.018 0.000 0.982 139 T CA -0.087 62.001 62.100 -0.021 0.000 0.959 139 T CB 0.479 69.331 68.868 -0.027 0.000 1.141 139 T HN 0.323 nan 8.240 nan 0.000 0.494 140 A N 0.604 123.411 122.820 -0.022 0.000 2.289 140 A HA 0.682 5.001 4.320 -0.000 0.000 0.298 140 A C 1.440 178.998 177.584 -0.044 0.000 1.208 140 A CA 0.105 52.126 52.037 -0.026 0.000 0.845 140 A CB -0.477 18.511 19.000 -0.019 0.000 1.125 140 A HN 1.443 nan 8.150 nan 0.000 0.517 141 G N 1.091 109.858 108.800 -0.054 0.000 2.179 141 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 141 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 141 G C 0.025 174.857 174.900 -0.114 0.000 0.990 141 G CA 0.050 45.097 45.100 -0.088 0.000 0.646 141 G HN 1.347 nan 8.290 nan 0.000 0.517 142 V N 1.355 121.228 119.914 -0.068 0.000 2.370 142 V HA 0.673 4.792 4.120 -0.000 0.000 0.283 142 V C 0.257 176.349 176.094 -0.002 0.000 1.023 142 V CA -0.675 61.604 62.300 -0.035 0.000 0.857 142 V CB 1.731 33.581 31.823 0.046 0.000 0.985 142 V HN 0.312 nan 8.190 nan 0.000 0.443 143 V N 3.829 123.746 119.914 0.004 0.000 2.604 143 V HA 0.658 4.777 4.120 -0.000 0.000 0.305 143 V C -0.069 176.052 176.094 0.046 0.000 1.043 143 V CA -0.365 61.943 62.300 0.014 0.000 0.888 143 V CB 2.049 33.867 31.823 -0.008 0.000 0.995 143 V HN 0.830 nan 8.190 nan 0.000 0.429 144 S N 2.483 118.209 115.700 0.045 0.000 2.526 144 S HA 0.706 5.176 4.470 -0.000 0.000 0.293 144 S C -0.007 174.619 174.600 0.043 0.000 1.092 144 S CA -0.191 58.043 58.200 0.057 0.000 0.980 144 S CB 1.812 65.047 63.200 0.057 0.000 1.048 144 S HN 1.077 nan 8.310 nan 0.000 0.483 145 T N 2.337 116.921 114.554 0.049 0.000 2.816 145 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 145 T C -2.367 172.360 174.700 0.045 0.000 0.993 145 T CA -1.245 60.880 62.100 0.042 0.000 0.994 145 T CB 0.376 69.272 68.868 0.046 0.000 1.025 145 T HN 0.528 nan 8.240 nan 0.000 0.529 146 P HA 0.262 nan 4.420 nan 0.000 0.279 146 P C -0.330 177.004 177.300 0.058 0.000 1.282 146 P CA -0.824 62.300 63.100 0.039 0.000 0.788 146 P CB 0.335 32.052 31.700 0.029 0.000 1.139 147 L N 0.593 121.850 121.223 0.057 0.000 2.455 147 L HA 0.139 4.478 4.340 -0.000 0.000 0.272 147 L C -0.293 176.636 176.870 0.099 0.000 1.174 147 L CA 0.409 55.298 54.840 0.082 0.000 0.869 147 L CB -0.741 41.331 42.059 0.022 0.000 1.130 147 L HN 0.106 nan 8.230 nan 0.000 0.474 148 I N 5.878 126.520 120.570 0.121 0.000 2.354 148 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 148 I C 0.233 176.426 176.117 0.127 0.000 0.989 148 I CA -0.368 60.989 61.300 0.094 0.000 1.188 148 I CB 1.165 39.194 38.000 0.048 0.000 1.342 148 I HN 0.687 nan 8.210 nan 0.000 0.457 149 R N 5.432 125.986 120.500 0.091 0.000 2.221 149 R HA 0.259 4.598 4.340 -0.000 0.000 0.327 149 R C 0.547 176.748 176.300 -0.165 0.000 1.033 149 R CA -0.318 55.742 56.100 -0.067 0.000 0.887 149 R CB 0.716 30.994 30.300 -0.036 0.000 1.057 149 R HN 0.496 nan 8.270 nan 0.000 0.455 150 N N 2.803 121.345 118.700 -0.264 0.000 2.446 150 N HA 0.004 4.743 4.740 -0.000 0.000 0.179 150 N C 1.088 176.488 175.510 -0.184 0.000 1.054 150 N CA 1.067 54.005 53.050 -0.186 0.000 0.905 150 N CB 0.551 38.935 38.487 -0.173 0.000 0.973 150 N HN 0.926 nan 8.380 nan 0.000 0.448 151 G N 1.543 110.183 108.800 -0.266 0.000 2.241 151 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.244 151 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.244 151 G C 0.019 174.781 174.900 -0.230 0.000 0.998 151 G CA 0.483 45.439 45.100 -0.240 0.000 0.621 151 G HN 0.524 nan 8.290 nan 0.000 0.519 152 D N -1.245 119.052 120.400 -0.172 0.000 2.895 152 D HA 0.353 4.993 4.640 -0.000 0.000 0.258 152 D C 0.622 176.963 176.300 0.070 0.000 1.311 152 D CA -1.101 52.885 54.000 -0.024 0.000 0.843 152 D CB -0.965 39.832 40.800 -0.005 0.000 1.055 152 D HN 0.677 nan 8.370 nan 0.000 0.486 153 W N 0.053 121.202 121.300 -0.252 0.000 4.435 153 W HA -0.240 4.419 4.660 -0.001 0.000 0.351 153 W C -0.074 176.306 176.519 -0.231 0.000 1.319 153 W CA 0.868 58.027 57.345 -0.311 0.000 0.791 153 W CB -2.625 26.601 29.460 -0.389 0.000 2.419 153 W HN 0.351 nan 8.180 nan 0.000 1.406 154 T N -3.355 111.077 114.554 -0.203 0.000 2.883 154 T HA 0.849 5.198 4.350 -0.000 0.000 0.301 154 T C -0.619 173.740 174.700 -0.570 0.000 1.158 154 T CA -0.978 61.017 62.100 -0.175 0.000 1.007 154 T CB 2.452 71.266 68.868 -0.091 0.000 1.186 154 T HN -0.041 nan 8.240 nan 0.000 0.499 155 F N 0.361 120.029 119.950 -0.470 0.000 2.654 155 F HA 0.779 5.306 4.527 -0.000 0.000 0.334 155 F C 0.076 175.311 175.800 -0.940 0.000 1.078 155 F CA -0.850 56.741 58.000 -0.682 0.000 0.986 155 F CB 2.306 40.813 39.000 -0.823 0.000 1.362 155 F HN 0.962 nan 8.300 nan 0.000 0.498 156 Q N 0.793 120.406 119.800 -0.311 0.000 2.575 156 Q HA 0.791 5.131 4.340 -0.000 0.000 0.290 156 Q C -1.986 174.127 176.000 0.189 0.000 0.963 156 Q CA -1.044 54.749 55.803 -0.017 0.000 0.783 156 Q CB 3.365 32.114 28.738 0.019 0.000 1.467 156 Q HN 0.797 nan 8.270 nan 0.000 0.402 157 I N 1.120 121.856 120.570 0.275 0.000 2.731 157 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 157 I C -2.212 173.991 176.117 0.143 0.000 1.399 157 I CA -0.935 60.484 61.300 0.200 0.000 1.048 157 I CB 1.934 40.077 38.000 0.238 0.000 1.345 157 I HN 0.655 nan 8.210 nan 0.000 0.425 158 L N 7.738 129.023 121.223 0.103 0.000 2.296 158 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 158 L C -0.643 176.287 176.870 0.099 0.000 1.023 158 L CA -0.603 54.292 54.840 0.091 0.000 0.812 158 L CB 1.682 43.784 42.059 0.072 0.000 1.223 158 L HN 0.273 nan 8.230 nan 0.000 0.421 159 V N 4.626 124.618 119.914 0.131 0.000 2.376 159 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 159 V C 0.081 176.412 176.094 0.394 0.000 1.015 159 V CA -0.543 61.881 62.300 0.207 0.000 0.834 159 V CB 1.354 33.264 31.823 0.144 0.000 1.001 159 V HN 0.699 nan 8.190 nan 0.000 0.428 160 M N 5.264 125.004 119.600 0.234 0.000 2.423 160 M HA 0.669 5.149 4.480 -0.000 0.000 0.335 160 M C -0.964 175.252 176.300 -0.139 0.000 1.177 160 M CA -0.679 54.666 55.300 0.076 0.000 1.038 160 M CB 2.060 34.650 32.600 -0.016 0.000 1.641 160 M HN 0.518 nan 8.290 nan 0.000 0.455 161 L N 2.147 123.075 121.223 -0.492 0.000 2.404 161 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 161 L C -0.801 175.747 176.870 -0.537 0.000 0.980 161 L CA -0.357 54.056 54.840 -0.711 0.000 0.836 161 L CB 1.647 42.797 42.059 -1.515 0.000 1.238 161 L HN 0.629 nan 8.230 nan 0.000 0.408 162 E N 4.835 124.827 120.200 -0.347 0.000 2.290 162 E HA 0.547 4.897 4.350 -0.000 0.000 0.277 162 E C -0.889 175.534 176.600 -0.295 0.000 1.035 162 E CA 0.014 56.254 56.400 -0.267 0.000 0.873 162 E CB 0.622 30.222 29.700 -0.166 0.000 1.029 162 E HN 0.566 nan 8.360 nan 0.000 0.419 163 M N 1.295 120.712 119.600 -0.304 0.000 2.622 163 M HA 0.481 4.960 4.480 -0.000 0.000 0.276 163 M C -0.929 175.286 176.300 -0.143 0.000 1.265 163 M CA -0.860 54.279 55.300 -0.267 0.000 0.850 163 M CB 1.543 33.796 32.600 -0.578 0.000 1.720 163 M HN 0.188 nan 8.290 nan 0.000 0.465 164 T N -1.362 113.178 114.554 -0.023 0.000 2.821 164 T HA 0.733 5.083 4.350 -0.000 0.000 0.307 164 T C -2.790 171.981 174.700 0.118 0.000 1.034 164 T CA -1.565 60.554 62.100 0.032 0.000 0.953 164 T CB 0.259 69.153 68.868 0.043 0.000 0.968 164 T HN 0.556 nan 8.240 nan 0.000 0.462 165 P HA 0.198 nan 4.420 nan 0.000 0.264 165 P C -0.580 176.816 177.300 0.161 0.000 1.229 165 P CA 0.013 63.237 63.100 0.206 0.000 0.780 165 P CB 0.201 32.016 31.700 0.191 0.000 0.808 166 Q N 2.420 122.327 119.800 0.177 0.000 2.321 166 Q HA 0.383 4.723 4.340 -0.000 0.000 0.270 166 Q C -0.310 175.738 176.000 0.080 0.000 1.032 166 Q CA -1.198 54.667 55.803 0.104 0.000 0.784 166 Q CB 2.156 30.945 28.738 0.084 0.000 1.264 166 Q HN 0.178 nan 8.270 nan 0.000 0.448 167 R N 0.797 121.325 120.500 0.047 0.000 2.486 167 R HA 0.149 4.489 4.340 -0.000 0.000 0.303 167 R C 0.915 177.218 176.300 0.006 0.000 0.958 167 R CA 2.079 58.190 56.100 0.018 0.000 1.077 167 R CB -0.407 29.898 30.300 0.007 0.000 0.921 167 R HN 0.945 nan 8.270 nan 0.000 0.406 168 G N 2.917 111.710 108.800 -0.010 0.000 2.352 168 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.204 168 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.204 168 G C -0.529 174.347 174.900 -0.038 0.000 1.004 168 G CA -0.049 45.038 45.100 -0.022 0.000 0.648 168 G HN 0.620 nan 8.290 nan 0.000 0.491 169 D N 0.839 121.219 120.400 -0.034 0.000 2.350 169 D HA 0.498 5.138 4.640 -0.000 0.000 0.249 169 D C 0.024 176.248 176.300 -0.125 0.000 1.119 169 D CA 0.303 54.227 54.000 -0.126 0.000 0.886 169 D CB 2.027 42.737 40.800 -0.151 0.000 1.195 169 D HN 0.164 nan 8.370 nan 0.000 0.437 170 V N 3.906 123.703 119.914 -0.196 0.000 2.376 170 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 170 V C -0.780 175.291 176.094 -0.038 0.000 1.015 170 V CA -0.788 61.488 62.300 -0.041 0.000 0.834 170 V CB 0.409 32.229 31.823 -0.005 0.000 1.001 170 V HN 0.356 nan 8.190 nan 0.000 0.428 171 Y N 2.611 123.122 120.300 0.351 0.000 2.323 171 Y HA 0.633 5.183 4.550 -0.001 0.000 0.331 171 Y C 0.922 177.133 175.900 0.519 0.000 1.092 171 Y CA -0.462 57.906 58.100 0.446 0.000 1.150 171 Y CB 1.942 40.665 38.460 0.438 0.000 1.200 171 Y HN 0.673 nan 8.280 nan 0.000 0.472 172 T N -0.566 114.396 114.554 0.680 0.000 2.893 172 T HA 0.460 4.809 4.350 -0.000 0.000 0.293 172 T C -1.107 173.743 174.700 0.250 0.000 1.027 172 T CA -0.856 61.507 62.100 0.439 0.000 0.988 172 T CB 1.173 70.216 68.868 0.292 0.000 1.043 172 T HN 0.773 nan 8.240 nan 0.000 0.461 173 c N 4.296 122.821 118.600 -0.125 0.000 2.295 173 c HA 0.577 5.147 4.570 -0.000 0.000 0.331 173 c C -0.243 173.779 174.090 -0.114 0.000 1.280 173 c CA -0.435 55.581 56.329 -0.521 0.000 1.746 173 c CB -0.753 41.330 42.510 -0.711 0.000 2.328 173 c HN 1.069 nan 8.230 nan 0.000 0.521 174 H N 4.964 123.959 119.070 -0.125 0.000 2.511 174 H HA 0.614 5.169 4.556 -0.001 0.000 0.328 174 H C -1.407 173.877 175.328 -0.073 0.000 1.044 174 H CA -0.110 55.941 56.048 0.004 0.000 1.212 174 H CB 1.581 31.496 29.762 0.255 0.000 1.428 174 H HN 0.548 nan 8.280 nan 0.000 0.483 175 V N 5.935 125.700 119.914 -0.250 0.000 2.487 175 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 175 V C -0.316 175.663 176.094 -0.191 0.000 1.028 175 V CA -0.732 61.457 62.300 -0.185 0.000 0.860 175 V CB 1.910 33.613 31.823 -0.199 0.000 0.991 175 V HN 0.762 nan 8.190 nan 0.000 0.427 176 E N 3.822 123.969 120.200 -0.089 0.000 2.187 176 E HA 0.610 4.960 4.350 -0.000 0.000 0.268 176 E C -1.109 175.474 176.600 -0.029 0.000 0.896 176 E CA -0.621 55.750 56.400 -0.047 0.000 0.766 176 E CB 2.158 31.869 29.700 0.019 0.000 1.142 176 E HN 0.738 nan 8.360 nan 0.000 0.408 177 H N 2.802 121.792 119.070 -0.134 0.000 3.079 177 H HA 0.159 4.715 4.556 0.000 0.000 0.356 177 H C -2.409 172.877 175.328 -0.070 0.000 1.221 177 H CA -1.859 54.104 56.048 -0.141 0.000 1.185 177 H CB 2.216 31.849 29.762 -0.216 0.000 1.882 177 H HN 0.208 nan 8.280 nan 0.000 0.543 178 P HA -0.179 nan 4.420 nan 0.000 0.218 178 P C 1.257 178.526 177.300 -0.051 0.000 1.146 178 P CA 2.229 65.155 63.100 -0.290 0.000 0.820 178 P CB 0.179 31.661 31.700 -0.364 0.000 0.778 179 S N -2.091 113.715 115.700 0.177 0.000 2.522 179 S HA 0.024 4.494 4.470 -0.000 0.000 0.227 179 S C 0.672 175.351 174.600 0.133 0.000 0.986 179 S CA 0.212 58.545 58.200 0.222 0.000 0.929 179 S CB -0.862 62.538 63.200 0.333 0.000 0.769 179 S HN 0.039 nan 8.310 nan 0.000 0.529 180 L N 2.360 123.649 121.223 0.111 0.000 2.282 180 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 180 L C 1.580 178.460 176.870 0.016 0.000 1.033 180 L CA -0.679 54.188 54.840 0.045 0.000 0.807 180 L CB 1.548 43.620 42.059 0.021 0.000 1.209 180 L HN 0.254 nan 8.230 nan 0.000 0.423 181 Q N 1.671 121.477 119.800 0.009 0.000 2.187 181 Q HA 0.011 4.350 4.340 -0.000 0.000 0.199 181 Q C 0.307 176.304 176.000 -0.005 0.000 0.957 181 Q CA 0.657 56.462 55.803 0.003 0.000 0.857 181 Q CB 0.134 28.874 28.738 0.004 0.000 0.929 181 Q HN 0.645 nan 8.270 nan 0.000 0.453 182 S N 0.908 116.600 115.700 -0.014 0.000 2.526 182 S HA 0.588 5.058 4.470 -0.000 0.000 0.293 182 S C -2.706 171.860 174.600 -0.057 0.000 1.092 182 S CA -1.783 56.402 58.200 -0.025 0.000 0.980 182 S CB 1.861 65.047 63.200 -0.023 0.000 1.048 182 S HN 0.025 nan 8.310 nan 0.000 0.483 183 P HA 0.251 nan 4.420 nan 0.000 0.268 183 P C -0.774 176.387 177.300 -0.232 0.000 1.208 183 P CA -0.284 62.687 63.100 -0.215 0.000 0.777 183 P CB 0.450 31.924 31.700 -0.376 0.000 0.875 184 I N 1.841 122.258 120.570 -0.256 0.000 2.353 184 I HA 0.225 4.394 4.170 -0.000 0.000 0.293 184 I C 0.739 176.728 176.117 -0.213 0.000 0.992 184 I CA -0.185 61.005 61.300 -0.183 0.000 1.268 184 I CB 1.417 39.337 38.000 -0.133 0.000 1.387 184 I HN 0.381 nan 8.210 nan 0.000 0.478 185 T N 3.318 117.796 114.554 -0.127 0.000 2.841 185 T HA 0.735 5.084 4.350 -0.000 0.000 0.283 185 T C -0.644 174.044 174.700 -0.019 0.000 1.000 185 T CA -0.744 61.315 62.100 -0.068 0.000 0.977 185 T CB 1.865 70.717 68.868 -0.027 0.000 0.979 185 T HN 0.189 nan 8.240 nan 0.000 0.446 186 V N 2.679 122.598 119.914 0.008 0.000 2.577 186 V HA 0.474 4.594 4.120 -0.000 0.000 0.303 186 V C -0.216 175.956 176.094 0.130 0.000 1.042 186 V CA -0.879 61.453 62.300 0.053 0.000 0.872 186 V CB 1.742 33.587 31.823 0.037 0.000 0.998 186 V HN 0.984 nan 8.190 nan 0.000 0.423 187 E N 2.458 122.755 120.200 0.162 0.000 2.232 187 E HA 0.517 4.866 4.350 -0.000 0.000 0.265 187 E C -1.528 175.286 176.600 0.357 0.000 1.001 187 E CA -0.694 55.850 56.400 0.240 0.000 0.870 187 E CB 2.516 32.305 29.700 0.149 0.000 1.175 187 E HN 0.640 nan 8.360 nan 0.000 0.407 188 W N 2.936 124.367 121.300 0.219 0.000 2.957 188 W HA 0.174 4.833 4.660 -0.001 0.000 0.327 188 W C -1.036 175.619 176.519 0.226 0.000 1.039 188 W CA -0.595 56.882 57.345 0.220 0.000 1.257 188 W CB 0.831 30.457 29.460 0.278 0.000 1.238 188 W HN 0.380 nan 8.180 nan 0.000 0.406 189 R N 4.330 124.627 120.500 -0.338 0.000 2.368 189 R HA 0.869 5.209 4.340 -0.000 0.000 0.302 189 R C -0.199 175.676 176.300 -0.707 0.000 1.002 189 R CA -0.345 55.573 56.100 -0.303 0.000 0.929 189 R CB 1.159 31.335 30.300 -0.206 0.000 1.073 189 R HN 0.428 nan 8.270 nan 0.000 0.464 190 A N 0.000 122.642 122.820 -0.297 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.908 52.037 -0.214 0.000 0.836 190 A CB 0.000 19.137 19.000 0.228 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486