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 1red_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 2 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 3 I N -0.561 120.036 120.570 0.045 0.000 3.239 3 I HA 0.797 4.967 4.170 0.000 0.000 0.314 3 I C -0.721 175.512 176.117 0.194 0.000 1.126 3 I CA -1.291 60.067 61.300 0.096 0.000 0.973 3 I CB 1.701 39.756 38.000 0.091 0.000 1.252 3 I HN 0.267 nan 8.210 nan 0.000 0.463 4 Q N 1.674 121.574 119.800 0.167 0.000 2.199 4 Q HA 0.512 4.852 4.340 0.000 0.000 0.232 4 Q C -2.460 173.620 176.000 0.132 0.000 0.969 4 Q CA -1.708 54.188 55.803 0.154 0.000 0.925 4 Q CB 0.733 29.493 28.738 0.036 0.000 1.198 4 Q HN 0.454 nan 8.270 nan 0.000 0.494 5 P HA 0.129 nan 4.420 nan 0.000 0.265 5 P C -0.231 177.002 177.300 -0.111 0.000 1.187 5 P CA 0.509 63.371 63.100 -0.396 0.000 0.766 5 P CB 0.418 31.753 31.700 -0.608 0.000 0.820 6 G N 0.795 109.558 108.800 -0.062 0.000 2.320 6 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 6 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 6 G C -1.200 173.633 174.900 -0.111 0.000 1.344 6 G CA -0.247 44.831 45.100 -0.037 0.000 0.851 6 G HN 0.728 nan 8.290 nan 0.000 0.567 7 T N -2.707 111.683 114.554 -0.273 0.000 2.907 7 T HA 1.036 5.386 4.350 0.000 0.000 0.290 7 T C 0.430 174.592 174.700 -0.896 0.000 1.066 7 T CA 0.309 61.974 62.100 -0.725 0.000 1.012 7 T CB 1.957 70.536 68.868 -0.481 0.000 1.184 7 T HN 2.621 nan 8.240 nan 0.000 0.522 8 G N -0.301 107.620 108.800 -1.465 0.000 2.351 8 G HA2 0.406 4.366 3.960 0.000 0.000 0.279 8 G HA3 0.406 4.366 3.960 0.000 0.000 0.279 8 G C -2.432 171.823 174.900 -1.076 0.000 1.297 8 G CA -0.969 43.578 45.100 -0.922 0.000 0.886 8 G HN 0.769 nan 8.290 nan 0.000 0.493 9 Y N 0.834 121.060 120.300 -0.123 0.000 2.409 9 Y HA 0.714 5.264 4.550 0.000 0.000 0.343 9 Y C 0.285 176.353 175.900 0.280 0.000 0.973 9 Y CA -0.824 57.335 58.100 0.098 0.000 1.064 9 Y CB 2.462 40.979 38.460 0.095 0.000 1.207 9 Y HN 0.577 nan 8.280 nan 0.000 0.452 10 N N 2.884 121.855 118.700 0.451 0.000 2.500 10 N HA 0.148 4.889 4.740 0.000 0.000 0.291 10 N C -1.213 174.454 175.510 0.262 0.000 1.092 10 N CA -0.265 52.963 53.050 0.297 0.000 0.890 10 N CB 0.765 39.349 38.487 0.162 0.000 1.466 10 N HN 0.844 nan 8.380 nan 0.000 0.507 11 N N 2.608 121.427 118.700 0.198 0.000 2.725 11 N HA -0.198 4.542 4.740 0.000 0.000 0.249 11 N C 0.866 176.507 175.510 0.219 0.000 1.103 11 N CA 1.706 54.868 53.050 0.188 0.000 0.707 11 N CB -1.403 37.192 38.487 0.180 0.000 1.043 11 N HN 1.046 nan 8.380 nan 0.000 0.553 12 G N -2.604 106.287 108.800 0.152 0.000 2.234 12 G HA2 -0.325 3.635 3.960 0.000 0.000 0.235 12 G HA3 -0.325 3.635 3.960 0.000 0.000 0.235 12 G C -0.210 174.620 174.900 -0.117 0.000 0.997 12 G CA 0.327 45.414 45.100 -0.020 0.000 0.623 12 G HN 0.408 nan 8.290 nan 0.000 0.514 13 Y N -0.284 120.120 120.300 0.173 0.000 2.487 13 Y HA 0.692 5.242 4.550 0.000 0.000 0.337 13 Y C 0.295 176.332 175.900 0.228 0.000 1.076 13 Y CA -1.409 56.760 58.100 0.116 0.000 1.115 13 Y CB 1.127 39.548 38.460 -0.065 0.000 1.235 13 Y HN 0.189 nan 8.280 nan 0.000 0.468 14 F N 3.792 123.798 119.950 0.093 0.000 2.389 14 F HA 0.455 4.982 4.527 0.000 0.000 0.337 14 F C -0.906 174.791 175.800 -0.173 0.000 1.112 14 F CA -0.879 56.930 58.000 -0.319 0.000 1.192 14 F CB 0.315 39.089 39.000 -0.377 0.000 1.185 14 F HN 0.404 nan 8.300 nan 0.000 0.552 15 Y N 1.850 121.418 120.300 -1.219 0.000 2.553 15 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 15 Y C -1.341 173.806 175.900 -1.254 0.000 1.019 15 Y CA -1.540 56.020 58.100 -0.900 0.000 1.032 15 Y CB 1.358 39.570 38.460 -0.414 0.000 1.284 15 Y HN 0.595 nan 8.280 nan 0.000 0.466 16 S N 2.661 117.986 115.700 -0.625 0.000 2.619 16 S HA 0.538 5.008 4.470 0.000 0.000 0.280 16 S C -2.502 171.953 174.600 -0.240 0.000 1.150 16 S CA -0.441 57.441 58.200 -0.530 0.000 0.978 16 S CB 0.722 63.526 63.200 -0.659 0.000 1.041 16 S HN 0.778 nan 8.310 nan 0.000 0.485 17 Y N 4.703 124.805 120.300 -0.329 0.000 2.361 17 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 17 Y C -1.568 174.296 175.900 -0.060 0.000 0.965 17 Y CA -1.603 56.271 58.100 -0.377 0.000 1.091 17 Y CB 1.223 39.231 38.460 -0.752 0.000 1.182 17 Y HN 0.849 nan 8.280 nan 0.000 0.450 18 W N 8.582 129.636 121.300 -0.411 0.000 3.138 18 W HA 0.583 5.243 4.660 0.000 0.000 0.331 18 W C -1.961 174.365 176.519 -0.320 0.000 1.166 18 W CA -0.569 56.537 57.345 -0.397 0.000 1.212 18 W CB 1.399 30.790 29.460 -0.115 0.000 1.399 18 W HN 0.705 nan 8.180 nan 0.000 0.514 19 N N 1.853 119.731 118.700 -1.369 0.000 2.494 19 N HA 0.251 4.991 4.740 0.000 0.000 0.270 19 N C -0.145 174.405 175.510 -1.601 0.000 1.285 19 N CA -0.460 51.878 53.050 -1.187 0.000 0.812 19 N CB 1.375 39.544 38.487 -0.531 0.000 1.557 19 N HN 0.404 nan 8.380 nan 0.000 0.487 20 D N -1.373 118.414 120.400 -1.022 0.000 2.348 20 D HA 0.146 4.786 4.640 0.000 0.000 0.216 20 D C 1.153 177.285 176.300 -0.279 0.000 0.970 20 D CA 1.135 54.812 54.000 -0.538 0.000 0.889 20 D CB -0.387 40.334 40.800 -0.133 0.000 0.912 20 D HN 1.026 nan 8.370 nan 0.000 0.524 21 G N -0.679 107.952 108.800 -0.282 0.000 2.316 21 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 21 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 21 G C 0.127 174.978 174.900 -0.083 0.000 0.999 21 G CA 0.031 45.035 45.100 -0.161 0.000 0.649 21 G HN 0.633 nan 8.290 nan 0.000 0.489 22 H N 1.997 120.970 119.070 -0.162 0.000 2.790 22 H HA 0.500 5.056 4.556 0.000 0.000 0.358 22 H C 1.155 176.405 175.328 -0.130 0.000 1.103 22 H CA 1.246 57.216 56.048 -0.130 0.000 1.426 22 H CB 0.800 30.448 29.762 -0.190 0.000 1.424 22 H HN 0.391 nan 8.280 nan 0.000 0.599 23 G N 0.654 109.375 108.800 -0.131 0.000 2.508 23 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 23 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 23 G C 0.609 175.586 174.900 0.127 0.000 1.389 23 G CA -0.136 44.950 45.100 -0.025 0.000 1.050 23 G HN 1.014 nan 8.290 nan 0.000 0.522 24 G N -3.076 105.759 108.800 0.059 0.000 2.157 24 G HA2 -0.077 3.883 3.960 0.000 0.000 0.248 24 G HA3 -0.077 3.883 3.960 0.000 0.000 0.248 24 G C -0.014 174.929 174.900 0.071 0.000 0.979 24 G CA 0.365 45.518 45.100 0.087 0.000 0.650 24 G HN 1.383 nan 8.290 nan 0.000 0.529 25 V N 0.424 120.335 119.914 -0.005 0.000 2.604 25 V HA 0.789 4.909 4.120 0.000 0.000 0.305 25 V C 0.011 176.055 176.094 -0.083 0.000 1.043 25 V CA -0.344 61.881 62.300 -0.125 0.000 0.888 25 V CB 2.077 33.678 31.823 -0.370 0.000 0.995 25 V HN 0.241 nan 8.190 nan 0.000 0.429 26 T N 4.299 118.793 114.554 -0.101 0.000 2.864 26 T HA 0.419 4.769 4.350 0.000 0.000 0.299 26 T C -1.209 173.398 174.700 -0.155 0.000 1.011 26 T CA -0.249 61.799 62.100 -0.086 0.000 0.975 26 T CB 0.504 69.343 68.868 -0.048 0.000 0.962 26 T HN 0.577 nan 8.240 nan 0.000 0.448 27 Y N 2.821 122.877 120.300 -0.406 0.000 2.328 27 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 27 Y C -0.240 175.470 175.900 -0.316 0.000 1.008 27 Y CA -0.332 57.453 58.100 -0.525 0.000 1.129 27 Y CB 1.205 38.889 38.460 -1.294 0.000 1.185 27 Y HN 0.490 nan 8.280 nan 0.000 0.476 28 T N 6.226 120.315 114.554 -0.776 0.000 2.881 28 T HA 0.249 4.599 4.350 0.000 0.000 0.291 28 T C -1.003 173.340 174.700 -0.595 0.000 0.990 28 T CA -0.961 60.837 62.100 -0.502 0.000 0.976 28 T CB 0.488 69.190 68.868 -0.277 0.000 0.970 28 T HN 0.515 nan 8.240 nan 0.000 0.438 29 N N 2.002 120.465 118.700 -0.395 0.000 2.458 29 N HA 0.473 5.213 4.740 0.000 0.000 0.270 29 N C 0.425 175.837 175.510 -0.164 0.000 1.102 29 N CA 0.122 53.008 53.050 -0.273 0.000 0.967 29 N CB 1.619 39.943 38.487 -0.273 0.000 1.078 29 N HN 0.831 nan 8.380 nan 0.000 0.471 30 G N 1.815 110.550 108.800 -0.108 0.000 2.795 30 G HA2 0.492 4.452 3.960 0.000 0.000 0.267 30 G HA3 0.492 4.452 3.960 0.000 0.000 0.267 30 G C -2.656 172.228 174.900 -0.027 0.000 1.362 30 G CA -1.032 44.024 45.100 -0.072 0.000 1.048 30 G HN 0.316 nan 8.290 nan 0.000 0.547 31 P HA 0.230 nan 4.420 nan 0.000 0.269 31 P C 1.011 178.333 177.300 0.037 0.000 1.209 31 P CA 1.222 64.333 63.100 0.018 0.000 0.776 31 P CB 0.870 32.577 31.700 0.012 0.000 0.876 32 G N 3.089 111.941 108.800 0.088 0.000 2.611 32 G HA2 -0.275 3.685 3.960 0.000 0.000 0.301 32 G HA3 -0.275 3.685 3.960 0.000 0.000 0.301 32 G C 0.837 175.781 174.900 0.074 0.000 1.233 32 G CA 0.263 45.450 45.100 0.145 0.000 0.993 32 G HN 0.771 nan 8.290 nan 0.000 0.553 33 G N 0.364 109.065 108.800 -0.165 0.000 3.448 33 G HA2 0.445 4.405 3.960 0.000 0.000 0.261 33 G HA3 0.445 4.405 3.960 0.000 0.000 0.261 33 G C 0.537 175.313 174.900 -0.207 0.000 1.173 33 G CA 1.104 45.839 45.100 -0.609 0.000 0.835 33 G HN 0.757 nan 8.290 nan 0.000 0.534 34 Q N 0.367 120.125 119.800 -0.069 0.000 2.222 34 Q HA 0.611 4.951 4.340 0.000 0.000 0.252 34 Q C -1.129 174.897 176.000 0.043 0.000 0.926 34 Q CA -0.868 54.913 55.803 -0.037 0.000 0.899 34 Q CB 1.175 29.871 28.738 -0.070 0.000 1.250 34 Q HN 0.230 nan 8.270 nan 0.000 0.441 35 F N -0.896 118.970 119.950 -0.139 0.000 2.619 35 F HA 0.696 5.223 4.527 0.000 0.000 0.308 35 F C -1.524 174.140 175.800 -0.227 0.000 1.097 35 F CA -0.833 57.014 58.000 -0.255 0.000 0.953 35 F CB 1.611 40.467 39.000 -0.240 0.000 1.287 35 F HN 0.281 nan 8.300 nan 0.000 0.446 36 S N 1.489 117.027 115.700 -0.270 0.000 2.526 36 S HA 0.843 5.313 4.470 0.000 0.000 0.293 36 S C -1.331 173.173 174.600 -0.161 0.000 1.092 36 S CA -0.763 57.304 58.200 -0.221 0.000 0.980 36 S CB 2.071 65.168 63.200 -0.173 0.000 1.048 36 S HN 0.638 nan 8.310 nan 0.000 0.483 37 V N 3.321 123.257 119.914 0.037 0.000 2.577 37 V HA 0.538 4.658 4.120 0.000 0.000 0.303 37 V C -0.867 175.417 176.094 0.318 0.000 1.042 37 V CA -0.834 61.548 62.300 0.137 0.000 0.872 37 V CB 1.907 33.886 31.823 0.261 0.000 0.998 37 V HN 0.840 nan 8.190 nan 0.000 0.423 38 N N 4.118 122.951 118.700 0.221 0.000 2.399 38 N HA 0.584 5.324 4.740 0.000 0.000 0.284 38 N C -1.350 174.322 175.510 0.270 0.000 1.025 38 N CA -0.367 52.804 53.050 0.201 0.000 0.885 38 N CB 2.790 41.297 38.487 0.032 0.000 1.339 38 N HN 0.875 nan 8.380 nan 0.000 0.487 39 W N 0.985 122.245 121.300 -0.066 0.000 3.107 39 W HA 0.673 5.333 4.660 0.000 0.000 0.331 39 W C -1.086 175.425 176.519 -0.013 0.000 1.204 39 W CA -1.102 56.196 57.345 -0.078 0.000 1.184 39 W CB 0.939 30.323 29.460 -0.126 0.000 1.421 39 W HN 0.414 nan 8.180 nan 0.000 0.544 40 S N 2.349 118.109 115.700 0.101 0.000 2.626 40 S HA 0.291 4.761 4.470 0.000 0.000 0.275 40 S C -0.606 174.051 174.600 0.094 0.000 1.175 40 S CA -0.910 57.294 58.200 0.005 0.000 0.982 40 S CB 0.825 64.002 63.200 -0.039 0.000 1.093 40 S HN 0.906 nan 8.310 nan 0.000 0.472 41 N N 1.135 119.897 118.700 0.103 0.000 2.725 41 N HA -0.166 4.574 4.740 0.000 0.000 0.251 41 N C 0.352 175.955 175.510 0.155 0.000 1.031 41 N CA 1.370 54.496 53.050 0.127 0.000 0.720 41 N CB -1.877 36.681 38.487 0.118 0.000 0.930 41 N HN 1.114 nan 8.380 nan 0.000 0.543 42 S N -1.585 114.180 115.700 0.109 0.000 2.632 42 S HA 0.754 5.224 4.470 0.000 0.000 0.267 42 S C 1.110 175.258 174.600 -0.754 0.000 1.193 42 S CA 0.090 58.272 58.200 -0.030 0.000 1.003 42 S CB 1.842 65.158 63.200 0.194 0.000 1.073 42 S HN 0.379 nan 8.310 nan 0.000 0.553 43 G N -0.230 108.022 108.800 -0.915 0.000 3.194 43 G HA2 0.332 4.292 3.960 0.000 0.000 0.160 43 G HA3 0.332 4.292 3.960 0.000 0.000 0.160 43 G C -0.826 173.429 174.900 -1.075 0.000 1.267 43 G CA -0.873 43.152 45.100 -1.792 0.000 0.962 43 G HN 0.846 nan 8.290 nan 0.000 0.612 44 N N -0.292 118.039 118.700 -0.615 0.000 2.419 44 N HA 0.525 5.265 4.740 0.000 0.000 0.277 44 N C -1.342 174.213 175.510 0.074 0.000 1.006 44 N CA -0.487 52.511 53.050 -0.088 0.000 0.923 44 N CB 0.972 39.644 38.487 0.308 0.000 1.140 44 N HN 0.353 nan 8.380 nan 0.000 0.488 45 F N 1.584 121.550 119.950 0.028 0.000 2.662 45 F HA 0.716 5.243 4.527 0.000 0.000 0.312 45 F C -1.739 174.170 175.800 0.182 0.000 1.113 45 F CA -0.978 57.073 58.000 0.085 0.000 0.951 45 F CB 1.140 40.119 39.000 -0.035 0.000 1.344 45 F HN 0.064 nan 8.300 nan 0.000 0.462 46 V N 1.501 121.681 119.914 0.444 0.000 2.752 46 V HA 0.903 5.023 4.120 0.000 0.000 0.302 46 V C -0.956 175.335 176.094 0.329 0.000 1.133 46 V CA 0.245 62.660 62.300 0.190 0.000 0.919 46 V CB 1.394 33.207 31.823 -0.016 0.000 1.026 46 V HN 1.587 nan 8.190 nan 0.000 0.429 47 G N 3.208 112.153 108.800 0.241 0.000 2.718 47 G HA2 0.908 4.868 3.960 0.000 0.000 0.295 47 G HA3 0.908 4.868 3.960 0.000 0.000 0.295 47 G C -0.448 174.363 174.900 -0.148 0.000 1.421 47 G CA -0.093 45.035 45.100 0.048 0.000 0.902 47 G HN 1.652 nan 8.290 nan 0.000 0.501 48 G N -0.351 108.181 108.800 -0.447 0.000 2.322 48 G HA2 0.547 4.507 3.960 0.000 0.000 0.295 48 G HA3 0.547 4.507 3.960 0.000 0.000 0.295 48 G C -1.683 172.842 174.900 -0.625 0.000 1.369 48 G CA -0.862 43.612 45.100 -1.045 0.000 0.821 48 G HN 0.602 nan 8.290 nan 0.000 0.536 49 K N -0.767 119.313 120.400 -0.534 0.000 2.267 49 K HA 0.812 5.132 4.320 0.000 0.000 0.246 49 K C 0.272 176.796 176.600 -0.127 0.000 0.954 49 K CA -0.023 56.153 56.287 -0.184 0.000 0.824 49 K CB 2.237 34.683 32.500 -0.089 0.000 1.167 49 K HN 1.147 nan 8.250 nan 0.000 0.431 50 G N 0.672 109.372 108.800 -0.165 0.000 2.586 50 G HA2 0.198 4.158 3.960 0.000 0.000 0.105 50 G HA3 0.198 4.158 3.960 0.000 0.000 0.105 50 G C -1.776 172.815 174.900 -0.515 0.000 1.129 50 G CA -0.675 44.155 45.100 -0.449 0.000 1.127 50 G HN 0.485 nan 8.290 nan 0.000 0.532 51 W N -0.050 121.473 121.300 0.371 0.000 2.950 51 W HA 0.727 5.387 4.660 0.000 0.000 0.340 51 W C -0.802 175.725 176.519 0.013 0.000 1.139 51 W CA -0.450 57.048 57.345 0.255 0.000 1.188 51 W CB 2.175 31.758 29.460 0.204 0.000 1.426 51 W HN 0.558 nan 8.180 nan 0.000 0.531 52 Q N 2.893 122.751 119.800 0.096 0.000 2.374 52 Q HA 0.325 4.665 4.340 0.000 0.000 0.250 52 Q C -2.572 173.433 176.000 0.009 0.000 0.918 52 Q CA -1.144 54.511 55.803 -0.246 0.000 0.778 52 Q CB 1.762 29.856 28.738 -1.073 0.000 1.328 52 Q HN 0.127 nan 8.270 nan 0.000 0.445 53 P HA 0.585 nan 4.420 nan 0.000 0.280 53 P C -0.102 177.264 177.300 0.110 0.000 1.272 53 P CA -0.401 62.710 63.100 0.018 0.000 0.819 53 P CB 1.285 32.981 31.700 -0.006 0.000 1.122 54 G N -0.244 108.625 108.800 0.114 0.000 2.557 54 G HA2 0.584 4.544 3.960 0.000 0.000 0.292 54 G HA3 0.584 4.544 3.960 0.000 0.000 0.292 54 G C -0.455 174.476 174.900 0.052 0.000 1.237 54 G CA -0.332 44.859 45.100 0.152 0.000 0.978 54 G HN 0.777 nan 8.290 nan 0.000 0.498 55 T N -3.015 111.557 114.554 0.031 0.000 2.916 55 T HA 0.454 4.804 4.350 0.000 0.000 0.292 55 T C 0.405 175.122 174.700 0.027 0.000 1.064 55 T CA -0.904 61.187 62.100 -0.015 0.000 1.011 55 T CB 2.200 71.041 68.868 -0.045 0.000 1.152 55 T HN 0.359 nan 8.240 nan 0.000 0.510 56 K N 1.019 121.391 120.400 -0.047 0.000 2.505 56 K HA 0.117 4.437 4.320 0.000 0.000 0.192 56 K C 0.740 177.459 176.600 0.198 0.000 1.025 56 K CA 0.169 56.444 56.287 -0.019 0.000 1.086 56 K CB -0.106 32.264 32.500 -0.216 0.000 0.840 56 K HN 0.656 nan 8.250 nan 0.000 0.514 57 N N 0.275 119.028 118.700 0.089 0.000 2.217 57 N HA -0.020 4.720 4.740 0.000 0.000 0.239 57 N C -0.676 174.821 175.510 -0.022 0.000 1.330 57 N CA -0.351 52.716 53.050 0.029 0.000 0.838 57 N CB 0.182 38.664 38.487 -0.008 0.000 1.287 57 N HN -0.087 nan 8.380 nan 0.000 0.498 58 K N 0.999 121.381 120.400 -0.030 0.000 2.350 58 K HA 0.273 4.593 4.320 0.000 0.000 0.279 58 K C -0.756 175.788 176.600 -0.095 0.000 1.027 58 K CA -0.284 55.932 56.287 -0.118 0.000 0.969 58 K CB 0.983 33.345 32.500 -0.231 0.000 0.954 58 K HN -0.105 nan 8.250 nan 0.000 0.474 59 V N 6.798 126.657 119.914 -0.092 0.000 2.333 59 V HA 0.270 4.390 4.120 0.000 0.000 0.274 59 V C 0.030 176.123 176.094 -0.001 0.000 1.028 59 V CA -0.602 61.681 62.300 -0.028 0.000 0.851 59 V CB 0.736 32.554 31.823 -0.009 0.000 1.000 59 V HN 0.645 nan 8.190 nan 0.000 0.456 60 I N 5.713 126.330 120.570 0.078 0.000 2.331 60 I HA 0.393 4.563 4.170 0.000 0.000 0.292 60 I C 0.065 176.377 176.117 0.325 0.000 0.998 60 I CA -0.255 61.176 61.300 0.219 0.000 1.267 60 I CB 0.972 39.150 38.000 0.297 0.000 1.386 60 I HN 0.562 nan 8.210 nan 0.000 0.476 61 N N 7.479 126.387 118.700 0.347 0.000 2.405 61 N HA 0.613 5.353 4.740 0.000 0.000 0.299 61 N C -0.997 174.739 175.510 0.378 0.000 1.075 61 N CA -0.340 52.872 53.050 0.270 0.000 0.884 61 N CB 2.373 40.965 38.487 0.174 0.000 1.194 61 N HN 0.441 nan 8.380 nan 0.000 0.491 62 F N -1.223 118.814 119.950 0.144 0.000 2.631 62 F HA 0.725 5.252 4.527 0.000 0.000 0.308 62 F C -0.769 175.081 175.800 0.083 0.000 1.097 62 F CA -1.012 57.061 58.000 0.122 0.000 0.952 62 F CB 1.364 40.450 39.000 0.144 0.000 1.307 62 F HN 0.429 nan 8.300 nan 0.000 0.450 63 S N 0.777 116.547 115.700 0.116 0.000 2.565 63 S HA 0.996 5.466 4.470 0.000 0.000 0.269 63 S C -0.664 173.983 174.600 0.077 0.000 1.153 63 S CA -0.232 57.979 58.200 0.018 0.000 0.835 63 S CB 1.274 64.453 63.200 -0.034 0.000 1.122 63 S HN 2.520 nan 8.310 nan 0.000 0.462 64 G N 0.771 109.611 108.800 0.066 0.000 2.332 64 G HA2 0.455 4.415 3.960 0.000 0.000 0.265 64 G HA3 0.455 4.415 3.960 0.000 0.000 0.265 64 G C -0.985 173.966 174.900 0.085 0.000 1.329 64 G CA -0.111 45.019 45.100 0.049 0.000 0.949 64 G HN 2.021 nan 8.290 nan 0.000 0.476 65 S N -1.137 114.612 115.700 0.082 0.000 2.482 65 S HA 0.707 5.177 4.470 0.000 0.000 0.303 65 S C -1.328 173.402 174.600 0.215 0.000 1.091 65 S CA -0.629 57.641 58.200 0.117 0.000 1.057 65 S CB 2.095 65.329 63.200 0.058 0.000 1.031 65 S HN 1.686 nan 8.310 nan 0.000 0.485 66 Y N 2.454 122.808 120.300 0.090 0.000 2.349 66 Y HA 0.480 5.030 4.550 0.000 0.000 0.324 66 Y C -1.324 174.644 175.900 0.113 0.000 1.005 66 Y CA -1.397 56.784 58.100 0.135 0.000 1.240 66 Y CB 1.016 39.577 38.460 0.168 0.000 1.117 66 Y HN 0.885 nan 8.280 nan 0.000 0.463 67 N N 8.291 126.871 118.700 -0.201 0.000 2.904 67 N HA 0.289 5.029 4.740 0.000 0.000 0.257 67 N C -2.986 172.303 175.510 -0.368 0.000 1.363 67 N CA -1.449 51.445 53.050 -0.260 0.000 0.856 67 N CB 1.097 39.498 38.487 -0.144 0.000 1.166 67 N HN 0.337 nan 8.380 nan 0.000 0.499 68 P HA 0.133 nan 4.420 nan 0.000 0.277 68 P C -0.806 176.398 177.300 -0.161 0.000 1.240 68 P CA -0.285 62.658 63.100 -0.262 0.000 0.798 68 P CB 1.089 32.668 31.700 -0.201 0.000 0.979 69 N N 0.797 119.423 118.700 -0.124 0.000 2.791 69 N HA 0.447 5.187 4.740 0.000 0.000 0.265 69 N C -0.042 175.483 175.510 0.026 0.000 1.580 69 N CA 0.068 53.070 53.050 -0.080 0.000 0.809 69 N CB 0.050 38.440 38.487 -0.162 0.000 1.178 69 N HN 0.799 nan 8.380 nan 0.000 0.499 70 G N 1.262 110.122 108.800 0.101 0.000 2.265 70 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 70 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 70 G C -1.192 173.853 174.900 0.242 0.000 1.299 70 G CA -1.020 44.179 45.100 0.165 0.000 1.117 70 G HN 0.518 nan 8.290 nan 0.000 0.485 71 N N 0.522 119.377 118.700 0.259 0.000 2.420 71 N HA 0.467 5.207 4.740 0.000 0.000 0.262 71 N C -0.337 175.296 175.510 0.204 0.000 1.144 71 N CA 0.816 54.024 53.050 0.263 0.000 0.952 71 N CB 0.426 39.055 38.487 0.237 0.000 1.081 71 N HN 0.832 nan 8.380 nan 0.000 0.480 72 S N 2.896 118.710 115.700 0.190 0.000 2.565 72 S HA 0.430 4.900 4.470 0.000 0.000 0.274 72 S C -2.076 172.708 174.600 0.308 0.000 1.144 72 S CA -0.628 57.641 58.200 0.114 0.000 0.849 72 S CB 0.493 63.981 63.200 0.479 0.000 1.103 72 S HN 0.449 nan 8.310 nan 0.000 0.455 73 Y N 1.488 121.972 120.300 0.306 0.000 2.536 73 Y HA 0.802 5.352 4.550 0.000 0.000 0.347 73 Y C -0.587 175.354 175.900 0.068 0.000 1.000 73 Y CA -1.420 56.833 58.100 0.256 0.000 1.051 73 Y CB 1.423 40.001 38.460 0.197 0.000 1.259 73 Y HN 0.595 nan 8.280 nan 0.000 0.468 74 L N 2.819 124.072 121.223 0.049 0.000 2.372 74 L HA 0.868 5.208 4.340 0.000 0.000 0.274 74 L C -0.669 176.162 176.870 -0.065 0.000 0.988 74 L CA -0.216 54.470 54.840 -0.256 0.000 0.833 74 L CB 1.012 42.584 42.059 -0.812 0.000 1.236 74 L HN 0.778 nan 8.230 nan 0.000 0.410 75 S N 2.632 118.331 115.700 -0.002 0.000 2.611 75 S HA 0.630 5.100 4.470 0.000 0.000 0.268 75 S C -1.139 173.495 174.600 0.055 0.000 1.156 75 S CA -0.944 57.284 58.200 0.047 0.000 0.817 75 S CB 1.139 64.483 63.200 0.239 0.000 1.122 75 S HN 0.321 nan 8.310 nan 0.000 0.466 76 V N 2.612 122.573 119.914 0.078 0.000 2.408 76 V HA 0.423 4.543 4.120 0.000 0.000 0.267 76 V C -0.821 175.372 176.094 0.165 0.000 1.047 76 V CA -0.084 62.300 62.300 0.140 0.000 0.937 76 V CB -0.172 31.731 31.823 0.133 0.000 0.999 76 V HN 0.788 nan 8.190 nan 0.000 0.472 77 Y N 4.299 124.555 120.300 -0.073 0.000 2.485 77 Y HA 0.866 5.416 4.550 0.000 0.000 0.345 77 Y C 0.214 175.830 175.900 -0.473 0.000 0.998 77 Y CA -0.244 57.613 58.100 -0.404 0.000 1.059 77 Y CB 2.134 40.380 38.460 -0.357 0.000 1.234 77 Y HN 0.737 nan 8.280 nan 0.000 0.461 78 G N 2.345 110.111 108.800 -1.723 0.000 2.430 78 G HA2 0.403 4.363 3.960 0.000 0.000 0.300 78 G HA3 0.403 4.363 3.960 0.000 0.000 0.300 78 G C -2.526 171.303 174.900 -1.785 0.000 1.330 78 G CA -0.962 43.199 45.100 -1.564 0.000 0.813 78 G HN 0.604 nan 8.290 nan 0.000 0.487 79 W N -0.635 120.040 121.300 -1.043 0.000 2.975 79 W HA 0.784 5.444 4.660 0.000 0.000 0.342 79 W C 0.206 176.556 176.519 -0.281 0.000 1.168 79 W CA -0.663 56.285 57.345 -0.661 0.000 1.141 79 W CB 2.506 31.503 29.460 -0.772 0.000 1.445 79 W HN 0.709 nan 8.180 nan 0.000 0.560 80 S N 0.809 116.563 115.700 0.090 0.000 2.599 80 S HA 0.804 5.274 4.470 0.000 0.000 0.287 80 S C -1.067 173.544 174.600 0.019 0.000 1.105 80 S CA -0.812 57.405 58.200 0.029 0.000 0.899 80 S CB 1.120 64.324 63.200 0.007 0.000 1.100 80 S HN 0.491 nan 8.310 nan 0.000 0.482 81 R N 1.947 122.435 120.500 -0.021 0.000 2.686 81 R HA 0.497 4.837 4.340 0.000 0.000 0.286 81 R C -0.848 175.442 176.300 -0.017 0.000 0.969 81 R CA -0.887 55.198 56.100 -0.025 0.000 0.898 81 R CB 1.032 31.299 30.300 -0.055 0.000 1.183 81 R HN 0.813 nan 8.270 nan 0.000 0.456 82 N N 1.569 120.269 118.700 -0.001 0.000 2.614 82 N HA -0.112 4.628 4.740 0.000 0.000 0.276 82 N C -2.495 173.015 175.510 -0.000 0.000 1.119 82 N CA 0.565 53.617 53.050 0.003 0.000 0.742 82 N CB -0.956 37.525 38.487 -0.010 0.000 0.900 82 N HN 0.497 nan 8.380 nan 0.000 0.549 83 P HA 0.188 nan 4.420 nan 0.000 0.279 83 P C 0.093 177.437 177.300 0.074 0.000 1.252 83 P CA -0.816 62.320 63.100 0.060 0.000 0.811 83 P CB 0.969 32.721 31.700 0.087 0.000 1.035 84 L N 2.916 124.206 121.223 0.111 0.000 2.385 84 L HA 0.271 4.611 4.340 0.000 0.000 0.281 84 L C -0.567 176.425 176.870 0.204 0.000 1.106 84 L CA 0.371 55.286 54.840 0.126 0.000 0.856 84 L CB -0.867 41.266 42.059 0.123 0.000 1.186 84 L HN 0.170 nan 8.230 nan 0.000 0.453 85 I N 4.799 125.460 120.570 0.152 0.000 2.619 85 I HA 0.380 4.550 4.170 0.000 0.000 0.292 85 I C -0.400 175.634 176.117 -0.139 0.000 1.100 85 I CA -0.481 60.899 61.300 0.133 0.000 1.043 85 I CB 1.989 40.066 38.000 0.129 0.000 1.239 85 I HN 0.602 nan 8.210 nan 0.000 0.420 86 E N 6.267 126.257 120.200 -0.350 0.000 2.158 86 E HA 0.499 4.849 4.350 0.000 0.000 0.271 86 E C -1.831 174.425 176.600 -0.572 0.000 0.911 86 E CA -0.458 55.301 56.400 -1.069 0.000 0.767 86 E CB 1.730 30.631 29.700 -1.332 0.000 1.120 86 E HN 0.475 nan 8.360 nan 0.000 0.405 87 Y N 2.012 121.889 120.300 -0.705 0.000 2.536 87 Y HA 0.646 5.196 4.550 0.000 0.000 0.347 87 Y C -1.832 173.810 175.900 -0.430 0.000 1.000 87 Y CA -1.167 56.659 58.100 -0.457 0.000 1.051 87 Y CB 1.050 39.387 38.460 -0.206 0.000 1.259 87 Y HN 0.318 nan 8.280 nan 0.000 0.468 88 Y N 2.457 122.672 120.300 -0.141 0.000 2.421 88 Y HA 0.598 5.149 4.550 0.000 0.000 0.339 88 Y C -0.865 175.190 175.900 0.260 0.000 0.996 88 Y CA -1.198 56.868 58.100 -0.058 0.000 1.046 88 Y CB 2.295 40.456 38.460 -0.500 0.000 1.226 88 Y HN 0.623 nan 8.280 nan 0.000 0.445 89 I N 4.548 125.344 120.570 0.378 0.000 2.555 89 I HA 0.261 4.431 4.170 0.000 0.000 0.275 89 I C -0.917 175.356 176.117 0.259 0.000 1.082 89 I CA -0.709 60.721 61.300 0.217 0.000 1.167 89 I CB 0.742 38.651 38.000 -0.151 0.000 1.312 89 I HN 0.271 nan 8.210 nan 0.000 0.493 90 V N 5.990 126.119 119.914 0.359 0.000 2.470 90 V HA 0.094 4.214 4.120 0.000 0.000 0.276 90 V C 1.151 177.397 176.094 0.254 0.000 1.040 90 V CA 0.019 62.492 62.300 0.290 0.000 1.008 90 V CB 0.738 32.720 31.823 0.265 0.000 0.990 90 V HN 0.634 nan 8.190 nan 0.000 0.477 91 E N 2.811 123.099 120.200 0.147 0.000 2.307 91 E HA 0.157 4.507 4.350 0.000 0.000 0.195 91 E C 0.359 176.975 176.600 0.026 0.000 0.975 91 E CA 0.264 56.745 56.400 0.135 0.000 0.878 91 E CB 0.421 30.198 29.700 0.128 0.000 0.845 91 E HN 0.664 nan 8.360 nan 0.000 0.488 92 N N -0.389 118.279 118.700 -0.054 0.000 2.636 92 N HA 0.250 4.990 4.740 0.000 0.000 0.261 92 N C -1.753 173.793 175.510 0.060 0.000 1.195 92 N CA -0.511 52.425 53.050 -0.191 0.000 0.902 92 N CB 1.492 40.022 38.487 0.072 0.000 1.627 92 N HN -0.103 nan 8.380 nan 0.000 0.491 93 F N -0.839 119.110 119.950 -0.001 0.000 2.686 93 F HA 0.816 5.343 4.527 -0.000 0.000 0.311 93 F C 0.657 176.639 175.800 0.303 0.000 1.128 93 F CA -0.739 57.427 58.000 0.277 0.000 0.946 93 F CB 0.490 39.619 39.000 0.214 0.000 1.336 93 F HN 0.378 nan 8.300 nan 0.000 0.457 94 G N 0.214 109.396 108.800 0.637 0.000 3.048 94 G HA2 0.293 4.253 3.960 0.000 0.000 0.151 94 G HA3 0.293 4.253 3.960 0.000 0.000 0.151 94 G C 0.746 175.923 174.900 0.462 0.000 1.803 94 G CA 0.365 45.715 45.100 0.416 0.000 1.047 94 G HN 1.063 nan 8.290 nan 0.000 0.513 95 T N -3.207 111.566 114.554 0.365 0.000 3.085 95 T HA 0.113 4.463 4.350 0.000 0.000 0.263 95 T C 0.235 175.156 174.700 0.368 0.000 1.127 95 T CA 0.547 62.839 62.100 0.319 0.000 1.103 95 T CB -0.186 68.818 68.868 0.227 0.000 0.921 95 T HN 0.257 nan 8.240 nan 0.000 0.510 96 Y N 1.949 122.397 120.300 0.247 0.000 2.376 96 Y HA 0.528 5.079 4.550 0.000 0.000 0.340 96 Y C -0.657 175.145 175.900 -0.164 0.000 0.965 96 Y CA -2.140 56.009 58.100 0.082 0.000 1.078 96 Y CB 1.240 39.740 38.460 0.067 0.000 1.193 96 Y HN -0.084 nan 8.280 nan 0.000 0.452 97 N N 8.053 126.150 118.700 -1.005 0.000 2.411 97 N HA 0.160 4.900 4.740 0.000 0.000 0.259 97 N C -1.919 172.707 175.510 -1.472 0.000 1.103 97 N CA -1.915 50.319 53.050 -1.359 0.000 0.954 97 N CB 1.533 39.492 38.487 -0.880 0.000 1.085 97 N HN 0.491 nan 8.380 nan 0.000 0.485 98 P HA -0.108 nan 4.420 nan 0.000 0.223 98 P C 0.683 177.068 177.300 -1.525 0.000 1.144 98 P CA 0.961 63.316 63.100 -1.243 0.000 0.783 98 P CB 0.213 30.856 31.700 -1.762 0.000 0.771 99 S N -2.430 112.413 115.700 -1.428 0.000 2.575 99 S HA 0.053 4.523 4.470 0.000 0.000 0.215 99 S C 0.807 174.753 174.600 -1.089 0.000 0.966 99 S CA -0.231 57.042 58.200 -1.545 0.000 0.911 99 S CB -1.316 60.659 63.200 -2.041 0.000 0.780 99 S HN -0.011 nan 8.310 nan 0.000 0.514 100 T N 2.707 116.742 114.554 -0.865 0.000 2.829 100 T HA 0.473 4.823 4.350 0.000 0.000 0.293 100 T C 1.375 175.861 174.700 -0.356 0.000 0.970 100 T CA 0.752 62.527 62.100 -0.542 0.000 1.168 100 T CB 0.383 68.922 68.868 -0.548 0.000 0.911 100 T HN 0.838 nan 8.240 nan 0.000 0.535 101 G N 2.159 110.810 108.800 -0.248 0.000 2.213 101 G HA2 -0.078 3.882 3.960 0.000 0.000 0.236 101 G HA3 -0.078 3.882 3.960 0.000 0.000 0.236 101 G C 0.265 175.072 174.900 -0.156 0.000 0.991 101 G CA -0.103 44.901 45.100 -0.160 0.000 0.629 101 G HN 1.121 nan 8.290 nan 0.000 0.517 102 A N 0.279 122.955 122.820 -0.241 0.000 2.264 102 A HA 0.823 5.143 4.320 0.000 0.000 0.304 102 A C 0.754 178.360 177.584 0.037 0.000 1.100 102 A CA 0.872 52.825 52.037 -0.140 0.000 0.839 102 A CB 0.547 19.372 19.000 -0.293 0.000 1.121 102 A HN 1.692 nan 8.150 nan 0.000 0.496 103 T N -0.420 114.189 114.554 0.091 0.000 2.749 103 T HA 0.407 4.758 4.350 0.000 0.000 0.295 103 T C -0.153 174.628 174.700 0.136 0.000 0.936 103 T CA -0.584 61.578 62.100 0.102 0.000 1.060 103 T CB 0.407 69.301 68.868 0.044 0.000 0.904 103 T HN 0.646 nan 8.240 nan 0.000 0.500 104 K N 3.478 123.924 120.400 0.076 0.000 2.322 104 K HA 0.289 4.609 4.320 0.000 0.000 0.283 104 K C 0.399 176.921 176.600 -0.131 0.000 1.042 104 K CA -0.560 55.594 56.287 -0.221 0.000 0.958 104 K CB 0.392 32.730 32.500 -0.270 0.000 0.984 104 K HN 0.731 nan 8.250 nan 0.000 0.473 105 L N 2.594 123.732 121.223 -0.142 0.000 2.537 105 L HA 0.336 4.676 4.340 0.000 0.000 0.224 105 L C 1.047 177.902 176.870 -0.024 0.000 1.065 105 L CA 0.137 54.955 54.840 -0.036 0.000 0.860 105 L CB 0.627 42.709 42.059 0.037 0.000 1.086 105 L HN 0.956 nan 8.230 nan 0.000 0.482 106 G N -0.187 108.577 108.800 -0.060 0.000 2.360 106 G HA2 0.284 4.244 3.960 0.000 0.000 0.276 106 G HA3 0.284 4.244 3.960 0.000 0.000 0.276 106 G C -1.804 173.086 174.900 -0.016 0.000 1.256 106 G CA -0.643 44.444 45.100 -0.022 0.000 0.890 106 G HN -0.007 nan 8.290 nan 0.000 0.486 107 E N -1.627 118.588 120.200 0.024 0.000 2.356 107 E HA 0.620 4.970 4.350 0.000 0.000 0.275 107 E C -1.580 175.054 176.600 0.058 0.000 0.904 107 E CA -0.891 55.543 56.400 0.057 0.000 0.757 107 E CB 3.362 33.089 29.700 0.046 0.000 1.232 107 E HN 0.649 nan 8.360 nan 0.000 0.442 108 V N 1.343 121.309 119.914 0.086 0.000 2.888 108 V HA 0.479 4.599 4.120 0.000 0.000 0.309 108 V C -1.291 174.844 176.094 0.068 0.000 1.114 108 V CA -0.265 62.043 62.300 0.014 0.000 0.940 108 V CB 2.411 34.171 31.823 -0.106 0.000 1.021 108 V HN 0.757 nan 8.190 nan 0.000 0.426 109 T N 4.576 119.142 114.554 0.020 0.000 2.795 109 T HA 0.681 5.031 4.350 0.000 0.000 0.282 109 T C -0.550 174.150 174.700 0.001 0.000 0.980 109 T CA -0.185 61.957 62.100 0.070 0.000 1.012 109 T CB 1.198 70.091 68.868 0.041 0.000 0.936 109 T HN 0.850 nan 8.240 nan 0.000 0.457 110 S N 2.274 118.033 115.700 0.098 0.000 2.542 110 S HA 0.337 4.808 4.470 0.000 0.000 0.276 110 S C -1.310 173.398 174.600 0.181 0.000 1.148 110 S CA -0.720 57.478 58.200 -0.003 0.000 0.886 110 S CB 0.830 63.822 63.200 -0.346 0.000 1.109 110 S HN 0.811 nan 8.310 nan 0.000 0.458 111 D N 2.689 123.150 120.400 0.101 0.000 2.686 111 D HA -0.177 4.463 4.640 0.000 0.000 0.235 111 D C 0.915 177.308 176.300 0.154 0.000 1.160 111 D CA 1.840 55.921 54.000 0.135 0.000 0.645 111 D CB -1.492 39.417 40.800 0.181 0.000 1.039 111 D HN 1.592 nan 8.370 nan 0.000 0.423 112 G N -1.036 107.832 108.800 0.114 0.000 2.143 112 G HA2 -0.233 3.727 3.960 0.000 0.000 0.249 112 G HA3 -0.233 3.727 3.960 0.000 0.000 0.249 112 G C 0.168 175.124 174.900 0.092 0.000 0.981 112 G CA 0.831 45.984 45.100 0.089 0.000 0.665 112 G HN 1.040 nan 8.290 nan 0.000 0.528 113 S N -2.030 113.754 115.700 0.139 0.000 2.565 113 S HA 0.647 5.117 4.470 0.000 0.000 0.269 113 S C -0.274 174.414 174.600 0.146 0.000 1.153 113 S CA 0.084 58.331 58.200 0.079 0.000 0.835 113 S CB 1.919 65.097 63.200 -0.036 0.000 1.122 113 S HN 1.018 nan 8.310 nan 0.000 0.462 114 V N 3.395 123.354 119.914 0.074 0.000 2.686 114 V HA 0.490 4.610 4.120 0.000 0.000 0.295 114 V C -1.165 175.005 176.094 0.126 0.000 1.057 114 V CA -0.069 62.315 62.300 0.141 0.000 1.012 114 V CB 0.771 32.644 31.823 0.082 0.000 1.006 114 V HN 0.816 nan 8.190 nan 0.000 0.477 115 Y N 1.220 121.597 120.300 0.128 0.000 2.425 115 Y HA 0.426 4.976 4.550 0.000 0.000 0.344 115 Y C 0.137 176.137 175.900 0.167 0.000 0.969 115 Y CA -1.090 57.128 58.100 0.198 0.000 1.052 115 Y CB 1.565 40.189 38.460 0.272 0.000 1.215 115 Y HN 0.575 nan 8.280 nan 0.000 0.451 116 D N 3.975 124.575 120.400 0.332 0.000 2.210 116 D HA 0.392 5.032 4.640 0.000 0.000 0.249 116 D C -0.404 175.996 176.300 0.167 0.000 1.078 116 D CA -0.012 54.082 54.000 0.156 0.000 0.875 116 D CB 1.860 42.752 40.800 0.152 0.000 1.175 116 D HN 0.412 nan 8.370 nan 0.000 0.440 117 I N 2.510 123.058 120.570 -0.037 0.000 2.359 117 I HA 0.278 4.448 4.170 0.000 0.000 0.294 117 I C -0.665 175.313 176.117 -0.231 0.000 0.987 117 I CA -0.620 60.764 61.300 0.140 0.000 1.225 117 I CB 0.692 38.876 38.000 0.307 0.000 1.366 117 I HN 0.224 nan 8.210 nan 0.000 0.466 118 Y N 4.363 124.802 120.300 0.231 0.000 2.605 118 Y HA 0.715 5.265 4.550 0.000 0.000 0.343 118 Y C -0.232 175.696 175.900 0.047 0.000 1.036 118 Y CA -1.039 57.117 58.100 0.093 0.000 1.065 118 Y CB 1.911 40.357 38.460 -0.023 0.000 1.288 118 Y HN 0.439 nan 8.280 nan 0.000 0.481 119 R N 0.379 120.946 120.500 0.111 0.000 2.626 119 R HA 0.741 5.081 4.340 0.000 0.000 0.274 119 R C -1.829 174.488 176.300 0.028 0.000 1.031 119 R CA -0.411 55.606 56.100 -0.138 0.000 0.898 119 R CB 2.343 32.362 30.300 -0.468 0.000 1.222 119 R HN 0.815 nan 8.270 nan 0.000 0.455 120 T N 1.232 115.829 114.554 0.072 0.000 2.885 120 T HA 0.208 4.558 4.350 0.000 0.000 0.322 120 T C -1.788 172.893 174.700 -0.033 0.000 1.387 120 T CA -0.529 61.607 62.100 0.060 0.000 1.041 120 T CB 1.877 70.770 68.868 0.042 0.000 1.287 120 T HN 0.627 nan 8.240 nan 0.000 0.491 121 Q N 2.232 121.900 119.800 -0.220 0.000 2.245 121 Q HA 0.558 4.898 4.340 0.000 0.000 0.256 121 Q C -0.693 175.054 176.000 -0.422 0.000 0.942 121 Q CA -0.860 54.608 55.803 -0.558 0.000 0.896 121 Q CB 0.813 29.074 28.738 -0.795 0.000 1.272 121 Q HN 0.479 nan 8.270 nan 0.000 0.442 122 R N 2.572 122.709 120.500 -0.606 0.000 2.310 122 R HA 0.371 4.711 4.340 0.000 0.000 0.324 122 R C -1.183 174.787 176.300 -0.549 0.000 0.955 122 R CA -0.579 55.160 56.100 -0.603 0.000 0.830 122 R CB 1.436 31.155 30.300 -0.968 0.000 1.154 122 R HN 0.382 nan 8.270 nan 0.000 0.458 123 V N 4.310 124.042 119.914 -0.302 0.000 2.383 123 V HA 0.095 4.215 4.120 0.000 0.000 0.275 123 V C 0.457 176.487 176.094 -0.107 0.000 1.036 123 V CA -0.852 61.332 62.300 -0.193 0.000 0.889 123 V CB 0.976 32.718 31.823 -0.135 0.000 0.985 123 V HN 0.813 nan 8.190 nan 0.000 0.459 124 N N 3.728 122.395 118.700 -0.055 0.000 2.688 124 N HA -0.159 4.582 4.740 0.000 0.000 0.258 124 N C -0.092 175.446 175.510 0.048 0.000 1.016 124 N CA 0.754 53.813 53.050 0.015 0.000 0.747 124 N CB -0.396 38.097 38.487 0.011 0.000 0.895 124 N HN 0.721 nan 8.380 nan 0.000 0.543 125 Q N -0.680 119.176 119.800 0.093 0.000 2.297 125 Q HA 0.559 4.899 4.340 0.000 0.000 0.269 125 Q C -2.276 173.890 176.000 0.276 0.000 1.051 125 Q CA -1.706 54.197 55.803 0.166 0.000 0.869 125 Q CB 1.085 29.904 28.738 0.136 0.000 1.346 125 Q HN 0.041 nan 8.270 nan 0.000 0.457 126 P HA 0.053 nan 4.420 nan 0.000 0.269 126 P C -0.611 176.753 177.300 0.106 0.000 1.209 126 P CA 0.381 63.555 63.100 0.124 0.000 0.776 126 P CB 0.764 32.513 31.700 0.082 0.000 0.876 127 S N 1.279 116.896 115.700 -0.139 0.000 2.752 127 S HA 0.362 4.832 4.470 0.000 0.000 0.284 127 S C 0.910 175.054 174.600 -0.760 0.000 1.189 127 S CA -0.772 57.072 58.200 -0.593 0.000 0.835 127 S CB 0.164 63.008 63.200 -0.593 0.000 1.192 127 S HN 0.358 nan 8.310 nan 0.000 0.506 128 I N -0.556 119.258 120.570 -1.261 0.000 3.176 128 I HA 0.218 4.388 4.170 0.000 0.000 0.275 128 I C 1.374 177.215 176.117 -0.459 0.000 1.298 128 I CA 0.861 61.658 61.300 -0.839 0.000 1.445 128 I CB -0.722 36.670 38.000 -1.014 0.000 1.075 128 I HN 0.656 nan 8.210 nan 0.000 0.482 129 I N -1.529 118.808 120.570 -0.388 0.000 4.009 129 I HA 0.736 4.906 4.170 0.000 0.000 0.331 129 I C 0.727 176.761 176.117 -0.138 0.000 1.462 129 I CA -0.138 61.033 61.300 -0.214 0.000 1.117 129 I CB 0.092 37.991 38.000 -0.168 0.000 1.091 129 I HN 0.239 nan 8.210 nan 0.000 0.410 130 G N 1.281 109.992 108.800 -0.148 0.000 2.500 130 G HA2 -0.172 3.788 3.960 0.000 0.000 0.209 130 G HA3 -0.172 3.788 3.960 0.000 0.000 0.209 130 G C -0.340 174.546 174.900 -0.022 0.000 1.283 130 G CA -0.377 44.683 45.100 -0.066 0.000 0.960 130 G HN 0.198 nan 8.290 nan 0.000 0.528 131 T N 1.417 115.986 114.554 0.025 0.000 2.817 131 T HA 0.606 4.956 4.350 0.000 0.000 0.295 131 T C 0.699 175.448 174.700 0.082 0.000 0.958 131 T CA 1.517 63.659 62.100 0.069 0.000 1.157 131 T CB 0.485 69.390 68.868 0.062 0.000 0.898 131 T HN 1.955 nan 8.240 nan 0.000 0.536 132 A N 3.331 126.247 122.820 0.159 0.000 2.568 132 A HA 0.796 5.116 4.320 0.000 0.000 0.291 132 A C -0.410 177.327 177.584 0.255 0.000 1.159 132 A CA -0.920 51.227 52.037 0.183 0.000 0.679 132 A CB 1.390 20.493 19.000 0.171 0.000 1.285 132 A HN 0.561 nan 8.150 nan 0.000 0.428 133 T N 1.313 115.982 114.554 0.193 0.000 2.797 133 T HA 0.723 5.073 4.350 0.000 0.000 0.279 133 T C -1.000 173.799 174.700 0.165 0.000 0.991 133 T CA 0.091 62.213 62.100 0.036 0.000 0.979 133 T CB 0.151 68.994 68.868 -0.042 0.000 0.943 133 T HN 1.047 nan 8.240 nan 0.000 0.444 134 F N 0.284 120.208 119.950 -0.043 0.000 2.741 134 F HA 0.695 5.222 4.527 0.000 0.000 0.313 134 F C -1.838 173.886 175.800 -0.127 0.000 1.153 134 F CA -1.822 56.173 58.000 -0.009 0.000 0.931 134 F CB 0.780 39.848 39.000 0.113 0.000 1.335 134 F HN 0.341 nan 8.300 nan 0.000 0.460 135 Y N 1.185 121.612 120.300 0.212 0.000 2.320 135 Y HA 0.478 5.028 4.550 0.000 0.000 0.324 135 Y C -0.077 175.902 175.900 0.132 0.000 1.190 135 Y CA -0.229 57.908 58.100 0.062 0.000 1.215 135 Y CB 1.574 40.067 38.460 0.055 0.000 1.221 135 Y HN 0.677 nan 8.280 nan 0.000 0.486 136 Q N 2.819 122.697 119.800 0.131 0.000 2.327 136 Q HA 0.342 4.682 4.340 0.000 0.000 0.270 136 Q C -1.994 173.906 176.000 -0.166 0.000 1.022 136 Q CA -0.656 55.156 55.803 0.015 0.000 0.773 136 Q CB 0.859 29.642 28.738 0.075 0.000 1.251 136 Q HN 0.706 nan 8.270 nan 0.000 0.457 137 Y N 2.363 122.464 120.300 -0.331 0.000 2.342 137 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 137 Y C -0.907 174.680 175.900 -0.522 0.000 1.067 137 Y CA -0.086 57.698 58.100 -0.527 0.000 1.128 137 Y CB 1.075 38.850 38.460 -1.141 0.000 1.200 137 Y HN 0.560 nan 8.280 nan 0.000 0.464 138 W N 0.764 122.059 121.300 -0.008 0.000 2.915 138 W HA 0.653 5.313 4.660 0.000 0.000 0.337 138 W C -0.854 175.989 176.519 0.540 0.000 1.102 138 W CA -0.722 56.776 57.345 0.256 0.000 1.224 138 W CB 2.037 31.584 29.460 0.145 0.000 1.416 138 W HN 0.170 nan 8.180 nan 0.000 0.503 139 S N 1.714 117.933 115.700 0.864 0.000 2.774 139 S HA 0.519 4.989 4.470 0.000 0.000 0.297 139 S C -1.194 173.833 174.600 0.712 0.000 1.143 139 S CA -0.605 58.065 58.200 0.782 0.000 1.090 139 S CB 0.816 64.374 63.200 0.596 0.000 1.019 139 S HN 0.203 nan 8.310 nan 0.000 0.482 140 V N 4.613 124.915 119.914 0.647 0.000 2.328 140 V HA 0.427 4.547 4.120 0.000 0.000 0.278 140 V C 0.577 176.853 176.094 0.303 0.000 1.021 140 V CA -0.831 61.743 62.300 0.458 0.000 0.838 140 V CB 1.009 33.016 31.823 0.306 0.000 0.999 140 V HN 0.724 nan 8.190 nan 0.000 0.447 141 R N 3.719 124.252 120.500 0.055 0.000 2.489 141 R HA 0.189 4.529 4.340 0.000 0.000 0.287 141 R C 1.240 177.529 176.300 -0.018 0.000 1.053 141 R CA -0.015 55.803 56.100 -0.472 0.000 1.036 141 R CB 0.509 30.532 30.300 -0.460 0.000 0.966 141 R HN 0.646 nan 8.270 nan 0.000 0.432 142 R N 1.979 122.426 120.500 -0.088 0.000 2.075 142 R HA -0.004 4.336 4.340 0.000 0.000 0.226 142 R C -0.020 176.252 176.300 -0.047 0.000 1.114 142 R CA 0.828 56.934 56.100 0.010 0.000 0.972 142 R CB 0.015 30.311 30.300 -0.007 0.000 0.869 142 R HN 0.551 nan 8.270 nan 0.000 0.437 143 N N 2.003 120.677 118.700 -0.043 0.000 2.602 143 N HA 0.062 4.802 4.740 0.000 0.000 0.238 143 N C -0.886 174.672 175.510 0.081 0.000 1.084 143 N CA -0.006 53.024 53.050 -0.035 0.000 0.952 143 N CB 0.354 38.831 38.487 -0.017 0.000 1.244 143 N HN 0.096 nan 8.380 nan 0.000 0.512 144 H N 1.590 120.626 119.070 -0.057 0.000 2.972 144 H HA 0.120 4.676 4.556 0.000 0.000 0.343 144 H C 1.080 176.434 175.328 0.043 0.000 1.054 144 H CA 0.406 56.437 56.048 -0.027 0.000 1.412 144 H CB 0.621 30.325 29.762 -0.096 0.000 1.385 144 H HN 0.519 nan 8.280 nan 0.000 0.600 145 R N -0.307 120.333 120.500 0.234 0.000 2.710 145 R HA 0.532 4.872 4.340 0.000 0.000 0.270 145 R C -0.757 175.719 176.300 0.292 0.000 1.021 145 R CA -0.834 55.395 56.100 0.215 0.000 0.889 145 R CB 0.785 31.192 30.300 0.177 0.000 1.243 145 R HN 0.345 nan 8.270 nan 0.000 0.464 146 S N 0.037 115.898 115.700 0.268 0.000 2.629 146 S HA 0.280 4.750 4.470 0.000 0.000 0.236 146 S C -0.583 174.197 174.600 0.299 0.000 1.010 146 S CA -0.248 58.163 58.200 0.351 0.000 0.981 146 S CB 0.530 63.903 63.200 0.290 0.000 0.919 146 S HN 0.553 nan 8.310 nan 0.000 0.514 147 S N 0.067 115.767 115.700 0.000 0.000 2.537 147 S HA 0.817 5.287 4.470 0.000 0.000 0.270 147 S C -0.094 174.108 174.600 -0.663 0.000 1.142 147 S CA -0.450 57.465 58.200 -0.475 0.000 0.870 147 S CB 2.043 65.131 63.200 -0.186 0.000 1.112 147 S HN 0.559 nan 8.310 nan 0.000 0.466 148 G N 1.032 109.234 108.800 -0.996 0.000 2.351 148 G HA2 0.451 4.411 3.960 0.000 0.000 0.279 148 G HA3 0.451 4.411 3.960 0.000 0.000 0.279 148 G C -1.761 172.917 174.900 -0.371 0.000 1.297 148 G CA -0.604 44.197 45.100 -0.498 0.000 0.886 148 G HN 0.793 nan 8.290 nan 0.000 0.493 149 S N -1.216 114.460 115.700 -0.041 0.000 2.521 149 S HA 0.728 5.198 4.470 0.000 0.000 0.295 149 S C -0.686 174.033 174.600 0.199 0.000 1.098 149 S CA -0.565 57.695 58.200 0.099 0.000 0.999 149 S CB 1.973 65.208 63.200 0.059 0.000 1.034 149 S HN 1.007 nan 8.310 nan 0.000 0.483 150 V N 3.462 123.519 119.914 0.238 0.000 2.407 150 V HA 0.405 4.525 4.120 0.000 0.000 0.291 150 V C -0.309 175.833 176.094 0.079 0.000 1.018 150 V CA -0.896 61.520 62.300 0.193 0.000 0.842 150 V CB 1.579 33.528 31.823 0.210 0.000 0.996 150 V HN 0.835 nan 8.190 nan 0.000 0.426 151 N N 3.403 122.119 118.700 0.025 0.000 2.482 151 N HA 0.068 4.808 4.740 0.000 0.000 0.242 151 N C 1.426 176.864 175.510 -0.120 0.000 1.100 151 N CA 0.411 53.429 53.050 -0.052 0.000 0.946 151 N CB 1.551 39.991 38.487 -0.078 0.000 1.227 151 N HN 0.815 nan 8.380 nan 0.000 0.508 152 T N 0.745 115.197 114.554 -0.170 0.000 2.803 152 T HA -0.147 4.203 4.350 0.000 0.000 0.269 152 T C 1.775 176.110 174.700 -0.608 0.000 1.052 152 T CA 1.132 62.962 62.100 -0.449 0.000 1.136 152 T CB -0.256 68.367 68.868 -0.409 0.000 0.864 152 T HN 0.361 nan 8.240 nan 0.000 0.467 153 A N 2.677 125.343 122.820 -0.256 0.000 1.940 153 A HA -0.164 4.156 4.320 0.000 0.000 0.219 153 A C 2.381 179.801 177.584 -0.273 0.000 1.176 153 A CA 1.740 53.689 52.037 -0.146 0.000 0.631 153 A CB -0.853 18.102 19.000 -0.074 0.000 0.814 153 A HN 0.522 nan 8.150 nan 0.000 0.446 154 N N -0.409 118.070 118.700 -0.368 0.000 2.166 154 N HA -0.130 4.610 4.740 0.000 0.000 0.186 154 N C 1.534 176.623 175.510 -0.701 0.000 1.019 154 N CA 1.517 54.280 53.050 -0.479 0.000 0.856 154 N CB -0.532 37.639 38.487 -0.526 0.000 0.993 154 N HN 0.681 nan 8.380 nan 0.000 0.426 155 H N -0.899 117.712 119.070 -0.764 0.000 2.372 155 H HA 0.050 4.606 4.556 0.000 0.000 0.301 155 H C 1.561 176.122 175.328 -1.278 0.000 1.065 155 H CA 0.663 56.006 56.048 -1.175 0.000 1.364 155 H CB -0.291 28.584 29.762 -1.477 0.000 1.406 155 H HN 0.164 nan 8.280 nan 0.000 0.521 156 F N 1.869 121.393 119.950 -0.711 0.000 2.216 156 F HA -0.135 4.392 4.527 0.000 0.000 0.300 156 F C 2.144 177.780 175.800 -0.273 0.000 1.085 156 F CA 0.600 58.334 58.000 -0.444 0.000 1.326 156 F CB -0.565 38.253 39.000 -0.303 0.000 1.027 156 F HN 0.126 nan 8.300 nan 0.000 0.497 157 N N 0.121 118.752 118.700 -0.116 0.000 2.216 157 N HA -0.046 4.694 4.740 0.000 0.000 0.183 157 N C 2.107 177.562 175.510 -0.092 0.000 1.017 157 N CA 1.232 54.228 53.050 -0.090 0.000 0.861 157 N CB -0.667 37.753 38.487 -0.112 0.000 0.986 157 N HN 0.230 nan 8.380 nan 0.000 0.428 158 A N 0.742 123.449 122.820 -0.189 0.000 1.902 158 A HA -0.120 4.201 4.320 0.000 0.000 0.217 158 A C 1.799 179.432 177.584 0.081 0.000 1.181 158 A CA 0.997 52.969 52.037 -0.109 0.000 0.623 158 A CB -0.852 18.019 19.000 -0.215 0.000 0.818 158 A HN 0.311 nan 8.150 nan 0.000 0.443 159 W N -0.367 120.923 121.300 -0.017 0.000 2.402 159 W HA 0.050 4.710 4.660 -0.000 0.000 0.286 159 W C 2.727 179.183 176.519 -0.105 0.000 1.221 159 W CA 0.500 57.812 57.345 -0.055 0.000 1.257 159 W CB -1.195 28.148 29.460 -0.195 0.000 1.120 159 W HN 0.451 nan 8.180 nan 0.000 0.551 160 A N 0.074 122.965 122.820 0.118 0.000 1.933 160 A HA -0.219 4.101 4.320 0.000 0.000 0.218 160 A C 1.902 179.506 177.584 0.034 0.000 1.175 160 A CA 1.733 53.789 52.037 0.032 0.000 0.628 160 A CB -0.690 18.311 19.000 0.002 0.000 0.814 160 A HN 0.231 nan 8.150 nan 0.000 0.444 161 Q N -0.640 119.187 119.800 0.045 0.000 2.291 161 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 161 Q C 1.684 177.718 176.000 0.057 0.000 0.970 161 Q CA 1.134 56.958 55.803 0.036 0.000 0.876 161 Q CB 0.029 28.782 28.738 0.026 0.000 0.935 161 Q HN 0.596 nan 8.270 nan 0.000 0.455 162 Q N -1.875 117.986 119.800 0.101 0.000 2.319 162 Q HA 0.255 4.595 4.340 0.000 0.000 0.202 162 Q C 0.642 176.699 176.000 0.096 0.000 0.896 162 Q CA 0.757 56.630 55.803 0.117 0.000 0.942 162 Q CB 1.309 30.168 28.738 0.201 0.000 1.083 162 Q HN 0.407 nan 8.270 nan 0.000 0.510 163 G N 0.863 109.701 108.800 0.062 0.000 2.175 163 G HA2 -0.200 3.760 3.960 0.000 0.000 0.182 163 G HA3 -0.200 3.760 3.960 0.000 0.000 0.182 163 G C -0.426 174.476 174.900 0.004 0.000 1.003 163 G CA -0.100 45.018 45.100 0.029 0.000 0.666 163 G HN 0.251 nan 8.290 nan 0.000 0.506 164 L N 1.848 123.040 121.223 -0.051 0.000 2.305 164 L HA 0.814 5.154 4.340 0.000 0.000 0.281 164 L C 0.391 177.187 176.870 -0.123 0.000 1.085 164 L CA 0.561 55.279 54.840 -0.204 0.000 0.813 164 L CB 1.790 43.481 42.059 -0.614 0.000 1.157 164 L HN 0.158 nan 8.230 nan 0.000 0.436 165 T N 6.427 120.919 114.554 -0.103 0.000 3.226 165 T HA 0.387 4.737 4.350 0.000 0.000 0.378 165 T C -0.120 174.523 174.700 -0.095 0.000 1.380 165 T CA -0.555 61.496 62.100 -0.082 0.000 1.396 165 T CB -0.610 68.229 68.868 -0.048 0.000 1.044 165 T HN 0.522 nan 8.240 nan 0.000 0.586 166 L N 3.185 124.320 121.223 -0.146 0.000 2.543 166 L HA 0.323 4.663 4.340 0.000 0.000 0.285 166 L C 1.552 178.344 176.870 -0.129 0.000 1.236 166 L CA 0.195 54.934 54.840 -0.169 0.000 0.871 166 L CB 0.315 42.188 42.059 -0.309 0.000 1.121 166 L HN 0.675 nan 8.230 nan 0.000 0.501 167 G N 1.672 110.414 108.800 -0.098 0.000 3.223 167 G HA2 0.138 4.098 3.960 0.000 0.000 0.198 167 G HA3 0.138 4.098 3.960 0.000 0.000 0.198 167 G C -0.250 174.598 174.900 -0.086 0.000 1.980 167 G CA -0.155 44.900 45.100 -0.076 0.000 0.828 167 G HN 0.487 nan 8.290 nan 0.000 0.680 168 T N 3.156 117.670 114.554 -0.067 0.000 2.729 168 T HA 0.393 4.743 4.350 0.000 0.000 0.296 168 T C 0.300 174.958 174.700 -0.071 0.000 0.928 168 T CA -0.233 61.827 62.100 -0.067 0.000 1.045 168 T CB 0.694 69.529 68.868 -0.054 0.000 0.902 168 T HN 0.052 nan 8.240 nan 0.000 0.500 169 M N 3.730 123.282 119.600 -0.080 0.000 2.219 169 M HA 0.191 4.671 4.480 0.000 0.000 0.353 169 M C 0.801 177.067 176.300 -0.056 0.000 1.304 169 M CA 0.008 55.269 55.300 -0.065 0.000 1.115 169 M CB 0.232 32.791 32.600 -0.069 0.000 1.664 169 M HN 0.668 nan 8.290 nan 0.000 0.459 170 D N 2.139 122.496 120.400 -0.073 0.000 2.350 170 D HA 0.192 4.832 4.640 0.000 0.000 0.272 170 D C -0.671 175.568 176.300 -0.101 0.000 1.204 170 D CA -0.182 53.746 54.000 -0.120 0.000 1.124 170 D CB 0.558 41.236 40.800 -0.203 0.000 1.189 170 D HN 0.484 nan 8.370 nan 0.000 0.556 171 Y N 0.416 120.623 120.300 -0.155 0.000 2.330 171 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 171 Y C -0.154 175.747 175.900 0.001 0.000 1.278 171 Y CA -0.524 57.470 58.100 -0.176 0.000 1.453 171 Y CB 0.254 38.538 38.460 -0.295 0.000 1.342 171 Y HN 0.137 nan 8.280 nan 0.000 0.590 172 Q N 4.043 124.081 119.800 0.397 0.000 2.374 172 Q HA 0.536 4.876 4.340 0.000 0.000 0.250 172 Q C -1.702 174.622 176.000 0.539 0.000 0.918 172 Q CA -0.538 55.505 55.803 0.400 0.000 0.778 172 Q CB 1.212 30.204 28.738 0.425 0.000 1.328 172 Q HN 0.903 nan 8.270 nan 0.000 0.445 173 I N -0.697 120.140 120.570 0.446 0.000 3.145 173 I HA 0.711 4.881 4.170 0.000 0.000 0.313 173 I C -1.007 175.289 176.117 0.298 0.000 1.122 173 I CA -1.319 60.198 61.300 0.362 0.000 0.987 173 I CB 2.202 40.359 38.000 0.261 0.000 1.236 173 I HN 0.187 nan 8.210 nan 0.000 0.453 174 V N 2.982 123.036 119.914 0.233 0.000 2.333 174 V HA 0.729 4.850 4.120 0.000 0.000 0.274 174 V C 0.420 176.628 176.094 0.190 0.000 1.028 174 V CA -0.080 62.338 62.300 0.196 0.000 0.851 174 V CB 0.610 32.566 31.823 0.222 0.000 1.000 174 V HN 0.888 nan 8.190 nan 0.000 0.456 175 A N 4.990 127.906 122.820 0.160 0.000 2.380 175 A HA 0.896 5.216 4.320 0.000 0.000 0.315 175 A C -0.936 176.743 177.584 0.159 0.000 1.101 175 A CA -0.611 51.507 52.037 0.134 0.000 0.771 175 A CB 2.015 21.048 19.000 0.054 0.000 1.287 175 A HN 0.533 nan 8.150 nan 0.000 0.436 176 V N 1.606 121.656 119.914 0.227 0.000 2.370 176 V HA 0.447 4.567 4.120 0.000 0.000 0.283 176 V C 0.031 176.086 176.094 -0.065 0.000 1.023 176 V CA -0.287 62.114 62.300 0.169 0.000 0.857 176 V CB 1.216 33.253 31.823 0.357 0.000 0.985 176 V HN 0.976 nan 8.190 nan 0.000 0.443 177 E N 3.116 123.175 120.200 -0.234 0.000 2.212 177 E HA 0.753 5.103 4.350 0.000 0.000 0.268 177 E C -0.318 175.742 176.600 -0.900 0.000 0.902 177 E CA -0.562 55.481 56.400 -0.595 0.000 0.779 177 E CB 2.158 31.702 29.700 -0.261 0.000 1.172 177 E HN 0.793 nan 8.360 nan 0.000 0.409 178 G N 2.093 110.011 108.800 -1.471 0.000 2.620 178 G HA2 0.415 4.375 3.960 0.000 0.000 0.301 178 G HA3 0.415 4.375 3.960 0.000 0.000 0.301 178 G C -2.164 172.477 174.900 -0.431 0.000 1.347 178 G CA -0.517 44.022 45.100 -0.935 0.000 0.971 178 G HN 0.450 nan 8.290 nan 0.000 0.488 179 Y N 1.795 121.966 120.300 -0.215 0.000 2.488 179 Y HA 0.443 4.993 4.550 0.000 0.000 0.330 179 Y C -0.166 175.844 175.900 0.183 0.000 1.013 179 Y CA -1.656 56.426 58.100 -0.030 0.000 1.304 179 Y CB 0.292 38.738 38.460 -0.023 0.000 1.098 179 Y HN 0.618 nan 8.280 nan 0.000 0.498 180 F N 2.484 122.217 119.950 -0.361 0.000 2.866 180 F HA -0.289 4.238 4.527 0.000 0.000 0.254 180 F C 0.466 176.252 175.800 -0.023 0.000 1.009 180 F CA 1.260 59.086 58.000 -0.289 0.000 0.907 180 F CB -1.625 37.082 39.000 -0.489 0.000 0.859 180 F HN 0.454 nan 8.300 nan 0.000 0.842 181 S N -2.640 113.200 115.700 0.233 0.000 2.998 181 S HA 0.934 5.404 4.470 0.000 0.000 0.321 181 S C -0.195 174.591 174.600 0.312 0.000 1.171 181 S CA -0.284 58.091 58.200 0.292 0.000 0.882 181 S CB 2.616 66.033 63.200 0.363 0.000 1.301 181 S HN 0.141 nan 8.310 nan 0.000 0.629 182 S N -1.471 114.255 115.700 0.042 0.000 2.661 182 S HA 1.011 5.481 4.470 0.000 0.000 0.285 182 S C -0.148 173.794 174.600 -1.095 0.000 1.138 182 S CA -0.185 57.715 58.200 -0.499 0.000 0.855 182 S CB 1.387 64.428 63.200 -0.264 0.000 1.136 182 S HN 1.773 nan 8.310 nan 0.000 0.484 183 G N 0.628 108.469 108.800 -1.599 0.000 2.359 183 G HA2 0.471 4.432 3.960 0.000 0.000 0.293 183 G HA3 0.471 4.432 3.960 0.000 0.000 0.293 183 G C -1.450 172.613 174.900 -1.395 0.000 1.300 183 G CA -0.021 44.161 45.100 -1.530 0.000 0.888 183 G HN 1.474 nan 8.290 nan 0.000 0.541 184 S N -1.438 113.831 115.700 -0.718 0.000 2.550 184 S HA 1.025 5.495 4.470 0.000 0.000 0.270 184 S C -0.524 174.172 174.600 0.160 0.000 1.145 184 S CA 0.372 58.488 58.200 -0.141 0.000 0.852 184 S CB 1.690 64.812 63.200 -0.129 0.000 1.119 184 S HN 2.640 nan 8.310 nan 0.000 0.465 185 A N 0.706 123.699 122.820 0.288 0.000 2.589 185 A HA 0.879 5.199 4.320 0.000 0.000 0.296 185 A C -0.791 176.824 177.584 0.052 0.000 1.062 185 A CA -0.498 51.697 52.037 0.264 0.000 0.686 185 A CB 1.554 20.852 19.000 0.497 0.000 1.282 185 A HN 1.612 nan 8.150 nan 0.000 0.404 186 S N 1.803 117.477 115.700 -0.044 0.000 2.775 186 S HA 0.615 5.085 4.470 0.000 0.000 0.277 186 S C -1.164 173.294 174.600 -0.236 0.000 1.156 186 S CA -0.489 57.602 58.200 -0.181 0.000 1.081 186 S CB -0.045 63.096 63.200 -0.098 0.000 1.054 186 S HN 0.578 nan 8.310 nan 0.000 0.482 187 I N 3.605 123.852 120.570 -0.537 0.000 2.569 187 I HA 0.467 4.637 4.170 0.000 0.000 0.296 187 I C 0.045 175.975 176.117 -0.311 0.000 1.028 187 I CA -0.519 60.537 61.300 -0.408 0.000 1.082 187 I CB 1.941 39.645 38.000 -0.494 0.000 1.264 187 I HN 0.454 nan 8.210 nan 0.000 0.429 188 T N 5.129 119.644 114.554 -0.065 0.000 2.792 188 T HA 0.536 4.886 4.350 0.000 0.000 0.280 188 T C -0.102 174.644 174.700 0.076 0.000 0.990 188 T CA -0.520 61.570 62.100 -0.016 0.000 0.960 188 T CB 1.944 70.803 68.868 -0.015 0.000 0.939 188 T HN 0.470 nan 8.240 nan 0.000 0.439 189 V N 1.425 121.352 119.914 0.021 0.000 2.732 189 V HA 1.022 5.142 4.120 0.000 0.000 0.310 189 V C -0.149 175.964 176.094 0.033 0.000 1.053 189 V CA -0.609 61.744 62.300 0.089 0.000 0.957 189 V CB 1.534 33.374 31.823 0.029 0.000 1.018 189 V HN 1.062 nan 8.190 nan 0.000 0.452 190 S N 0.000 115.891 115.700 0.318 0.000 2.498 190 S HA 0.000 4.470 4.470 0.000 0.000 0.327 190 S CA 0.000 58.468 58.200 0.447 0.000 1.107 190 S CB 0.000 63.370 63.200 0.284 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517