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 1glh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTGGSFFEPF NSYNSGTWEK ADGYSNGGVF NcTWRANNVN FTNDGKLKLG DATA SEQUENCE LTSSAYNKFD cAEYRSTNIY GYGLYEVSMK PAKNTGIVSS FFTYTGPAHG DATA SEQUENCE TQWDEIDIEF LGKDTTKVQF NYYTNGVGGH EKVISLGFDA SKGFHTYAFD DATA SEQUENCE WQPGYIKWYV DGVLKHTATA NIPSTPGKIM MNLWNGTGVD DWLGSYNGAN DATA SEQUENCE PLYAEYDWVK YTSN 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.915 176.000 -0.141 0.000 1.003 1 Q CA 0.000 55.747 55.803 -0.094 0.000 1.022 1 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 2 T N 0.209 114.680 114.554 -0.137 0.000 2.902 2 T HA 0.777 5.126 4.350 -0.002 0.000 0.283 2 T C 0.727 175.295 174.700 -0.220 0.000 1.009 2 T CA 0.070 62.041 62.100 -0.214 0.000 1.051 2 T CB 1.697 70.475 68.868 -0.150 0.000 0.999 2 T HN 0.540 nan 8.240 nan 0.000 0.474 3 G N 0.532 109.056 108.800 -0.459 0.000 2.594 3 G HA2 0.506 4.464 3.960 -0.002 0.000 0.243 3 G HA3 0.506 4.464 3.960 -0.002 0.000 0.243 3 G C 0.374 175.379 174.900 0.175 0.000 1.229 3 G CA -0.413 44.519 45.100 -0.280 0.000 0.843 3 G HN 1.047 nan 8.290 nan 0.000 0.578 4 G N -0.644 108.316 108.800 0.267 0.000 2.521 4 G HA2 0.463 4.421 3.960 -0.002 0.000 0.323 4 G HA3 0.463 4.421 3.960 -0.002 0.000 0.323 4 G C 0.265 175.481 174.900 0.527 0.000 1.211 4 G CA -0.331 44.977 45.100 0.347 0.000 0.979 4 G HN 0.759 nan 8.290 nan 0.000 0.490 5 S N -0.469 115.425 115.700 0.323 0.000 2.643 5 S HA 0.284 4.753 4.470 -0.002 0.000 0.310 5 S C -0.397 174.397 174.600 0.322 0.000 1.253 5 S CA 0.778 59.073 58.200 0.157 0.000 1.047 5 S CB -0.423 62.744 63.200 -0.055 0.000 0.767 5 S HN 0.761 nan 8.310 nan 0.000 0.498 6 F N 0.530 120.544 119.950 0.107 0.000 2.741 6 F HA 0.815 5.341 4.527 -0.002 0.000 0.313 6 F C -1.615 174.271 175.800 0.143 0.000 1.153 6 F CA -1.849 56.225 58.000 0.123 0.000 0.931 6 F CB 1.064 40.137 39.000 0.122 0.000 1.335 6 F HN 0.358 nan 8.300 nan 0.000 0.460 7 F N 1.704 121.714 119.950 0.101 0.000 2.539 7 F HA 0.630 5.155 4.527 -0.003 0.000 0.318 7 F C -1.133 174.800 175.800 0.222 0.000 1.135 7 F CA -0.448 57.546 58.000 -0.010 0.000 0.915 7 F CB 1.764 40.718 39.000 -0.077 0.000 1.176 7 F HN 0.685 nan 8.300 nan 0.000 0.440 8 E N 7.927 128.078 120.200 -0.081 0.000 2.186 8 E HA 0.445 4.794 4.350 -0.002 0.000 0.255 8 E C -2.483 173.966 176.600 -0.252 0.000 0.881 8 E CA -2.607 53.820 56.400 0.044 0.000 0.752 8 E CB 1.722 31.510 29.700 0.146 0.000 1.176 8 E HN 0.239 nan 8.360 nan 0.000 0.421 9 P HA 0.153 nan 4.420 nan 0.000 0.261 9 P C -0.529 176.911 177.300 0.233 0.000 1.268 9 P CA -0.173 63.069 63.100 0.237 0.000 0.833 9 P CB -0.085 31.824 31.700 0.348 0.000 1.231 10 F N -0.462 119.679 119.950 0.318 0.000 3.071 10 F HA -0.207 4.318 4.527 -0.002 0.000 0.295 10 F C 0.964 176.962 175.800 0.330 0.000 0.919 10 F CA 0.343 58.563 58.000 0.366 0.000 1.050 10 F CB -3.362 35.841 39.000 0.338 0.000 1.040 10 F HN 0.067 nan 8.300 nan 0.000 0.692 11 N N -0.469 118.405 118.700 0.289 0.000 2.416 11 N HA 0.085 4.824 4.740 -0.002 0.000 0.177 11 N C 0.649 176.182 175.510 0.038 0.000 1.036 11 N CA 0.774 53.931 53.050 0.179 0.000 0.901 11 N CB 0.225 38.783 38.487 0.119 0.000 0.976 11 N HN 0.492 nan 8.380 nan 0.000 0.444 12 S N -1.533 114.066 115.700 -0.168 0.000 2.636 12 S HA 0.145 4.613 4.470 -0.002 0.000 0.266 12 S C -1.700 172.417 174.600 -0.805 0.000 1.147 12 S CA -1.001 56.904 58.200 -0.493 0.000 0.815 12 S CB 0.876 63.968 63.200 -0.179 0.000 1.119 12 S HN 0.100 nan 8.310 nan 0.000 0.470 13 Y N 2.582 122.344 120.300 -0.896 0.000 2.436 13 Y HA 0.459 5.008 4.550 -0.002 0.000 0.343 13 Y C 0.137 176.013 175.900 -0.039 0.000 1.008 13 Y CA -0.801 57.044 58.100 -0.425 0.000 1.241 13 Y CB 0.171 38.574 38.460 -0.094 0.000 1.153 13 Y HN 0.859 nan 8.280 nan 0.000 0.521 14 N N 3.833 122.497 118.700 -0.060 0.000 2.609 14 N HA 0.103 4.842 4.740 -0.002 0.000 0.234 14 N C 0.112 175.454 175.510 -0.280 0.000 1.001 14 N CA -0.048 52.924 53.050 -0.131 0.000 0.926 14 N CB 0.545 39.080 38.487 0.080 0.000 1.130 14 N HN 0.681 nan 8.380 nan 0.000 0.510 15 S N 1.612 116.920 115.700 -0.652 0.000 2.803 15 S HA 0.036 4.505 4.470 -0.002 0.000 0.226 15 S C 1.245 175.729 174.600 -0.192 0.000 0.962 15 S CA 0.273 58.150 58.200 -0.538 0.000 0.968 15 S CB 0.134 63.016 63.200 -0.531 0.000 0.786 15 S HN 0.610 nan 8.310 nan 0.000 0.527 16 G N 0.170 108.882 108.800 -0.146 0.000 2.759 16 G HA2 0.126 4.084 3.960 -0.002 0.000 0.208 16 G HA3 0.126 4.084 3.960 -0.002 0.000 0.208 16 G C 1.041 175.849 174.900 -0.153 0.000 1.076 16 G CA 0.588 45.617 45.100 -0.118 0.000 0.789 16 G HN 0.551 nan 8.290 nan 0.000 0.546 17 T N -1.271 113.179 114.554 -0.173 0.000 2.985 17 T HA 0.348 4.697 4.350 -0.002 0.000 0.254 17 T C -0.394 173.977 174.700 -0.549 0.000 1.021 17 T CA -0.202 61.660 62.100 -0.396 0.000 0.957 17 T CB 0.245 68.851 68.868 -0.436 0.000 1.047 17 T HN 0.207 nan 8.240 nan 0.000 0.511 18 W N 1.609 122.829 121.300 -0.133 0.000 3.118 18 W HA 0.588 5.247 4.660 -0.002 0.000 0.328 18 W C -1.095 175.368 176.519 -0.093 0.000 1.239 18 W CA -0.901 56.304 57.345 -0.233 0.000 1.176 18 W CB 1.121 30.293 29.460 -0.479 0.000 1.433 18 W HN 0.152 nan 8.180 nan 0.000 0.562 19 E N 0.125 120.380 120.200 0.090 0.000 2.408 19 E HA 0.600 4.949 4.350 -0.002 0.000 0.275 19 E C -1.489 175.216 176.600 0.175 0.000 0.935 19 E CA -1.385 55.146 56.400 0.219 0.000 0.775 19 E CB 2.284 32.068 29.700 0.141 0.000 1.277 19 E HN 0.278 nan 8.360 nan 0.000 0.455 20 K N 1.019 121.568 120.400 0.248 0.000 2.234 20 K HA 0.491 4.809 4.320 -0.002 0.000 0.277 20 K C -0.455 176.202 176.600 0.096 0.000 1.038 20 K CA -0.590 55.811 56.287 0.189 0.000 0.888 20 K CB 1.655 34.228 32.500 0.121 0.000 1.091 20 K HN 0.597 nan 8.250 nan 0.000 0.467 21 A N 2.970 125.780 122.820 -0.017 0.000 2.511 21 A HA 0.093 4.412 4.320 -0.002 0.000 0.242 21 A C -0.360 177.268 177.584 0.073 0.000 1.069 21 A CA 0.332 52.329 52.037 -0.066 0.000 0.763 21 A CB 0.150 18.799 19.000 -0.586 0.000 1.001 21 A HN 0.768 nan 8.150 nan 0.000 0.498 22 D N 0.037 120.546 120.400 0.182 0.000 2.977 22 D HA 0.477 5.116 4.640 -0.002 0.000 0.220 22 D C 0.369 176.812 176.300 0.238 0.000 1.267 22 D CA 0.875 54.983 54.000 0.178 0.000 0.884 22 D CB 1.106 41.996 40.800 0.150 0.000 1.667 22 D HN 1.378 nan 8.370 nan 0.000 0.536 23 G N 2.043 110.940 108.800 0.162 0.000 2.160 23 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.251 23 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.251 23 G C -0.283 174.756 174.900 0.231 0.000 1.008 23 G CA 1.054 46.254 45.100 0.166 0.000 0.724 23 G HN 0.940 nan 8.290 nan 0.000 0.514 24 Y N -2.204 118.165 120.300 0.115 0.000 2.638 24 Y HA 0.819 5.367 4.550 -0.002 0.000 0.335 24 Y C -0.437 175.459 175.900 -0.007 0.000 1.155 24 Y CA -1.173 56.966 58.100 0.064 0.000 1.046 24 Y CB 0.824 39.330 38.460 0.077 0.000 1.303 24 Y HN 0.607 nan 8.280 nan 0.000 0.460 25 S N 0.644 116.285 115.700 -0.098 0.000 2.532 25 S HA 0.396 4.865 4.470 -0.002 0.000 0.301 25 S C -0.229 174.292 174.600 -0.131 0.000 1.083 25 S CA -0.706 57.293 58.200 -0.336 0.000 1.025 25 S CB 1.007 64.081 63.200 -0.209 0.000 1.056 25 S HN 0.760 nan 8.310 nan 0.000 0.494 26 N N 2.131 120.620 118.700 -0.352 0.000 2.494 26 N HA 0.211 4.949 4.740 -0.002 0.000 0.182 26 N C 1.059 176.448 175.510 -0.202 0.000 1.076 26 N CA 1.025 53.898 53.050 -0.296 0.000 0.908 26 N CB -0.489 37.450 38.487 -0.913 0.000 0.967 26 N HN 0.973 nan 8.380 nan 0.000 0.449 27 G N -0.897 107.832 108.800 -0.118 0.000 2.752 27 G HA2 0.089 4.048 3.960 -0.002 0.000 0.234 27 G HA3 0.089 4.048 3.960 -0.002 0.000 0.234 27 G C 0.607 175.537 174.900 0.049 0.000 1.367 27 G CA -0.106 44.978 45.100 -0.025 0.000 0.879 27 G HN 0.840 nan 8.290 nan 0.000 0.563 28 G N -2.242 106.586 108.800 0.047 0.000 2.561 28 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.289 28 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.289 28 G C 1.826 176.782 174.900 0.092 0.000 1.169 28 G CA 2.663 47.806 45.100 0.072 0.000 0.980 28 G HN 2.543 nan 8.290 nan 0.000 0.550 29 V N -2.018 117.959 119.914 0.104 0.000 3.305 29 V HA 0.446 4.564 4.120 -0.002 0.000 0.269 29 V C 1.296 177.365 176.094 -0.043 0.000 1.157 29 V CA 1.563 63.893 62.300 0.051 0.000 1.157 29 V CB -0.751 31.116 31.823 0.073 0.000 0.772 29 V HN 0.612 nan 8.190 nan 0.000 0.498 30 F N 2.506 122.366 119.950 -0.151 0.000 2.405 30 F HA 0.361 4.887 4.527 -0.002 0.000 0.358 30 F C 1.166 176.881 175.800 -0.141 0.000 1.151 30 F CA -0.421 57.438 58.000 -0.235 0.000 1.161 30 F CB -0.156 38.554 39.000 -0.483 0.000 1.245 30 F HN 0.111 nan 8.300 nan 0.000 0.545 31 N N 4.007 122.739 118.700 0.054 0.000 2.758 31 N HA 0.258 4.996 4.740 -0.002 0.000 0.293 31 N C -1.195 174.351 175.510 0.060 0.000 1.273 31 N CA -0.178 52.905 53.050 0.055 0.000 1.022 31 N CB 0.039 38.571 38.487 0.075 0.000 1.334 31 N HN 0.613 nan 8.380 nan 0.000 0.519 32 c N -1.795 116.776 118.600 -0.048 0.000 3.311 32 c HA 0.557 5.125 4.570 -0.002 0.000 0.325 32 c C -0.277 173.625 174.090 -0.314 0.000 1.352 32 c CA -0.831 55.445 56.329 -0.089 0.000 1.308 32 c CB 1.220 43.695 42.510 -0.059 0.000 1.619 32 c HN 0.097 nan 8.230 nan 0.000 0.469 33 T N 1.206 115.606 114.554 -0.256 0.000 2.794 33 T HA 0.458 4.806 4.350 -0.002 0.000 0.280 33 T C -0.621 173.924 174.700 -0.257 0.000 0.987 33 T CA 0.140 62.051 62.100 -0.314 0.000 0.993 33 T CB 0.439 69.229 68.868 -0.130 0.000 0.939 33 T HN 0.690 nan 8.240 nan 0.000 0.449 34 W N 3.387 124.574 121.300 -0.188 0.000 2.253 34 W HA 0.398 5.057 4.660 -0.002 0.000 0.322 34 W C 0.793 177.248 176.519 -0.107 0.000 1.342 34 W CA -0.953 56.284 57.345 -0.180 0.000 1.218 34 W CB 0.513 29.763 29.460 -0.350 0.000 1.205 34 W HN 0.122 nan 8.180 nan 0.000 0.551 35 R N 2.416 123.039 120.500 0.205 0.000 2.532 35 R HA 0.378 4.716 4.340 -0.002 0.000 0.297 35 R C 0.596 176.960 176.300 0.107 0.000 0.984 35 R CA -0.631 55.543 56.100 0.123 0.000 0.884 35 R CB 1.492 31.843 30.300 0.085 0.000 1.182 35 R HN 0.666 nan 8.270 nan 0.000 0.442 36 A N 2.850 125.721 122.820 0.084 0.000 1.972 36 A HA -0.166 4.152 4.320 -0.002 0.000 0.219 36 A C 1.323 178.919 177.584 0.020 0.000 1.169 36 A CA 1.477 53.543 52.037 0.049 0.000 0.635 36 A CB -0.418 18.613 19.000 0.051 0.000 0.810 36 A HN 0.824 nan 8.150 nan 0.000 0.446 37 N N -0.116 118.607 118.700 0.038 0.000 2.573 37 N HA -0.088 4.651 4.740 -0.002 0.000 0.187 37 N C 0.412 175.943 175.510 0.034 0.000 1.107 37 N CA 0.591 53.661 53.050 0.033 0.000 0.918 37 N CB -0.066 38.447 38.487 0.043 0.000 0.966 37 N HN 0.407 nan 8.380 nan 0.000 0.448 38 N N -0.174 118.551 118.700 0.041 0.000 2.280 38 N HA 0.081 4.819 4.740 -0.002 0.000 0.192 38 N C -0.922 174.587 175.510 -0.001 0.000 1.109 38 N CA 0.144 53.225 53.050 0.052 0.000 0.855 38 N CB 0.789 39.328 38.487 0.087 0.000 0.974 38 N HN -0.093 nan 8.380 nan 0.000 0.482 39 V N 1.493 121.366 119.914 -0.070 0.000 2.318 39 V HA 0.349 4.467 4.120 -0.002 0.000 0.271 39 V C -0.387 175.531 176.094 -0.295 0.000 1.030 39 V CA -0.617 61.542 62.300 -0.234 0.000 0.844 39 V CB 0.517 32.195 31.823 -0.242 0.000 1.015 39 V HN 0.168 nan 8.190 nan 0.000 0.460 40 N N 3.392 121.855 118.700 -0.395 0.000 2.405 40 N HA 0.705 5.443 4.740 -0.002 0.000 0.285 40 N C -1.486 173.660 175.510 -0.607 0.000 1.262 40 N CA -0.639 52.230 53.050 -0.302 0.000 0.773 40 N CB 2.191 40.615 38.487 -0.103 0.000 1.490 40 N HN 0.418 nan 8.380 nan 0.000 0.486 41 F N 0.631 120.541 119.950 -0.068 0.000 2.427 41 F HA 0.346 4.871 4.527 -0.002 0.000 0.348 41 F C 0.940 176.738 175.800 -0.003 0.000 1.125 41 F CA -0.781 57.205 58.000 -0.025 0.000 0.989 41 F CB 1.330 40.347 39.000 0.029 0.000 1.165 41 F HN 0.365 nan 8.300 nan 0.000 0.442 42 T N -1.302 113.316 114.554 0.107 0.000 2.788 42 T HA 0.163 4.512 4.350 -0.002 0.000 0.287 42 T C 1.039 175.804 174.700 0.109 0.000 1.007 42 T CA -0.520 61.621 62.100 0.070 0.000 1.005 42 T CB 0.701 69.581 68.868 0.021 0.000 1.012 42 T HN 0.664 nan 8.240 nan 0.000 0.530 43 N N 0.541 119.283 118.700 0.070 0.000 2.396 43 N HA -0.080 4.659 4.740 -0.002 0.000 0.180 43 N C 0.650 176.200 175.510 0.067 0.000 1.028 43 N CA 0.873 53.963 53.050 0.066 0.000 0.893 43 N CB -0.019 38.494 38.487 0.044 0.000 0.967 43 N HN 0.758 nan 8.380 nan 0.000 0.440 44 D N -0.292 120.146 120.400 0.064 0.000 2.358 44 D HA 0.093 4.732 4.640 -0.002 0.000 0.224 44 D C 0.716 177.066 176.300 0.083 0.000 1.123 44 D CA -0.217 53.819 54.000 0.059 0.000 0.833 44 D CB -0.286 40.539 40.800 0.042 0.000 0.946 44 D HN 0.105 nan 8.370 nan 0.000 0.505 45 G N 1.023 109.899 108.800 0.126 0.000 2.298 45 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.287 45 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.287 45 G C -0.232 174.807 174.900 0.233 0.000 1.075 45 G CA -0.150 45.065 45.100 0.191 0.000 0.960 45 G HN 0.356 nan 8.290 nan 0.000 0.502 46 K N -0.245 120.271 120.400 0.193 0.000 2.328 46 K HA 0.614 4.932 4.320 -0.002 0.000 0.246 46 K C -0.207 176.401 176.600 0.012 0.000 0.955 46 K CA -1.054 55.322 56.287 0.149 0.000 0.817 46 K CB 2.625 35.188 32.500 0.105 0.000 1.208 46 K HN 0.177 nan 8.250 nan 0.000 0.432 47 L N 2.083 123.179 121.223 -0.212 0.000 2.276 47 L HA 0.301 4.640 4.340 -0.002 0.000 0.286 47 L C -0.505 176.155 176.870 -0.349 0.000 1.061 47 L CA -0.259 54.139 54.840 -0.737 0.000 0.807 47 L CB 0.647 41.926 42.059 -1.300 0.000 1.177 47 L HN 0.593 nan 8.230 nan 0.000 0.429 48 K N 6.566 126.729 120.400 -0.396 0.000 2.535 48 K HA 0.465 4.783 4.320 -0.002 0.000 0.253 48 K C -1.490 175.045 176.600 -0.110 0.000 0.953 48 K CA -0.630 55.565 56.287 -0.153 0.000 0.863 48 K CB 1.275 33.685 32.500 -0.150 0.000 1.111 48 K HN 0.637 nan 8.250 nan 0.000 0.431 49 L N 3.337 124.581 121.223 0.035 0.000 2.289 49 L HA 0.513 4.852 4.340 -0.002 0.000 0.285 49 L C 0.607 177.582 176.870 0.176 0.000 1.049 49 L CA -0.764 54.119 54.840 0.072 0.000 0.804 49 L CB 1.649 43.780 42.059 0.120 0.000 1.195 49 L HN 0.776 nan 8.230 nan 0.000 0.428 50 G N 2.889 111.779 108.800 0.150 0.000 2.453 50 G HA2 0.602 4.560 3.960 -0.002 0.000 0.323 50 G HA3 0.602 4.560 3.960 -0.002 0.000 0.323 50 G C -1.668 173.229 174.900 -0.005 0.000 1.198 50 G CA -0.431 44.702 45.100 0.055 0.000 0.959 50 G HN 0.363 nan 8.290 nan 0.000 0.482 51 L N 1.284 122.432 121.223 -0.126 0.000 2.345 51 L HA 0.713 5.051 4.340 -0.002 0.000 0.274 51 L C -0.116 176.712 176.870 -0.069 0.000 0.999 51 L CA -0.229 54.575 54.840 -0.060 0.000 0.849 51 L CB 1.558 43.558 42.059 -0.097 0.000 1.220 51 L HN 0.472 nan 8.230 nan 0.000 0.422 52 T N 2.409 116.983 114.554 0.034 0.000 2.930 52 T HA 0.731 5.080 4.350 -0.002 0.000 0.290 52 T C -1.233 173.549 174.700 0.138 0.000 1.052 52 T CA -0.562 61.579 62.100 0.067 0.000 1.017 52 T CB 1.756 70.643 68.868 0.032 0.000 1.137 52 T HN 0.548 nan 8.240 nan 0.000 0.511 53 S N 0.143 115.880 115.700 0.061 0.000 2.614 53 S HA 0.523 4.992 4.470 -0.002 0.000 0.275 53 S C -0.038 174.515 174.600 -0.079 0.000 1.161 53 S CA -0.539 57.614 58.200 -0.078 0.000 0.969 53 S CB 1.408 64.532 63.200 -0.126 0.000 1.059 53 S HN 0.513 nan 8.310 nan 0.000 0.482 54 S N 2.201 117.838 115.700 -0.106 0.000 2.666 54 S HA 0.628 5.096 4.470 -0.002 0.000 0.239 54 S C -0.022 174.536 174.600 -0.070 0.000 1.031 54 S CA 0.286 58.447 58.200 -0.064 0.000 1.015 54 S CB 0.770 63.947 63.200 -0.039 0.000 0.981 54 S HN 1.016 nan 8.310 nan 0.000 0.547 55 A N 0.353 123.102 122.820 -0.118 0.000 2.594 55 A HA 0.644 4.962 4.320 -0.002 0.000 0.295 55 A C -1.510 176.007 177.584 -0.111 0.000 1.071 55 A CA -0.618 51.374 52.037 -0.075 0.000 0.685 55 A CB 0.421 19.383 19.000 -0.064 0.000 1.285 55 A HN 0.199 nan 8.150 nan 0.000 0.405 56 Y N 2.398 122.615 120.300 -0.139 0.000 2.815 56 Y HA -0.016 4.532 4.550 -0.003 0.000 0.346 56 Y C 1.021 176.819 175.900 -0.171 0.000 1.267 56 Y CA 1.500 59.526 58.100 -0.125 0.000 1.604 56 Y CB -0.255 38.163 38.460 -0.069 0.000 1.218 56 Y HN 0.783 nan 8.280 nan 0.000 0.527 57 N N 2.626 121.216 118.700 -0.184 0.000 2.693 57 N HA -0.284 4.455 4.740 -0.002 0.000 0.249 57 N C -0.846 174.405 175.510 -0.432 0.000 1.119 57 N CA 1.221 54.170 53.050 -0.168 0.000 0.717 57 N CB -0.767 37.831 38.487 0.185 0.000 1.071 57 N HN 0.550 nan 8.380 nan 0.000 0.555 58 K N 0.090 120.086 120.400 -0.673 0.000 2.367 58 K HA 0.377 4.695 4.320 -0.002 0.000 0.263 58 K C -0.723 175.395 176.600 -0.804 0.000 1.000 58 K CA -0.296 55.700 56.287 -0.486 0.000 0.891 58 K CB 0.501 32.868 32.500 -0.223 0.000 1.117 58 K HN -0.064 nan 8.250 nan 0.000 0.443 59 F N 1.676 121.638 119.950 0.020 0.000 2.421 59 F HA 0.311 4.836 4.527 -0.003 0.000 0.337 59 F C 0.310 176.089 175.800 -0.036 0.000 1.105 59 F CA -0.772 57.232 58.000 0.007 0.000 1.049 59 F CB 1.241 40.259 39.000 0.031 0.000 1.139 59 F HN 0.298 nan 8.300 nan 0.000 0.479 60 D N 2.725 123.192 120.400 0.112 0.000 2.381 60 D HA 0.421 5.060 4.640 -0.002 0.000 0.235 60 D C -0.440 175.908 176.300 0.080 0.000 1.068 60 D CA -0.013 54.019 54.000 0.054 0.000 0.832 60 D CB 1.590 42.413 40.800 0.039 0.000 1.101 60 D HN 0.642 nan 8.370 nan 0.000 0.515 61 c N 0.719 119.359 118.600 0.067 0.000 3.082 61 c HA 1.013 5.582 4.570 -0.002 0.000 0.384 61 c C -0.262 174.042 174.090 0.355 0.000 1.832 61 c CA -0.747 55.680 56.329 0.165 0.000 1.605 61 c CB 0.818 43.409 42.510 0.136 0.000 2.303 61 c HN 0.611 nan 8.230 nan 0.000 0.473 62 A N 0.029 123.165 122.820 0.526 0.000 2.549 62 A HA 0.855 5.174 4.320 -0.002 0.000 0.297 62 A C -1.175 176.589 177.584 0.300 0.000 1.061 62 A CA -0.142 52.147 52.037 0.420 0.000 0.690 62 A CB 1.485 20.598 19.000 0.187 0.000 1.287 62 A HN 1.080 nan 8.150 nan 0.000 0.402 63 E N 0.332 120.517 120.200 -0.024 0.000 2.343 63 E HA 0.550 4.898 4.350 -0.002 0.000 0.278 63 E C -2.388 174.174 176.600 -0.063 0.000 0.910 63 E CA -0.442 55.807 56.400 -0.252 0.000 0.757 63 E CB 1.913 31.025 29.700 -0.979 0.000 1.218 63 E HN 0.667 nan 8.360 nan 0.000 0.435 64 Y N 3.028 123.221 120.300 -0.179 0.000 2.442 64 Y HA 0.588 5.137 4.550 -0.002 0.000 0.344 64 Y C -1.254 174.684 175.900 0.064 0.000 0.976 64 Y CA -0.526 57.536 58.100 -0.062 0.000 1.040 64 Y CB 1.371 39.738 38.460 -0.156 0.000 1.228 64 Y HN 0.597 nan 8.280 nan 0.000 0.451 65 R N 1.498 121.992 120.500 -0.011 0.000 2.739 65 R HA 0.692 5.031 4.340 -0.002 0.000 0.271 65 R C -0.866 175.532 176.300 0.163 0.000 1.010 65 R CA -1.110 55.068 56.100 0.131 0.000 0.897 65 R CB 1.212 31.508 30.300 -0.008 0.000 1.236 65 R HN 0.631 nan 8.270 nan 0.000 0.466 66 S N -0.824 114.872 115.700 -0.007 0.000 2.603 66 S HA 0.085 4.554 4.470 -0.002 0.000 0.268 66 S C 0.970 175.426 174.600 -0.241 0.000 1.317 66 S CA -0.032 57.923 58.200 -0.408 0.000 1.012 66 S CB 1.202 64.098 63.200 -0.507 0.000 0.926 66 S HN 0.779 nan 8.310 nan 0.000 0.539 67 T N -1.433 112.936 114.554 -0.308 0.000 3.054 67 T HA 0.124 4.473 4.350 -0.002 0.000 0.259 67 T C 0.597 175.144 174.700 -0.255 0.000 1.092 67 T CA 0.010 61.980 62.100 -0.217 0.000 1.121 67 T CB -0.504 68.258 68.868 -0.177 0.000 0.912 67 T HN 0.524 nan 8.240 nan 0.000 0.489 68 N N 1.696 120.196 118.700 -0.333 0.000 2.458 68 N HA 0.565 5.304 4.740 -0.002 0.000 0.271 68 N C -0.375 174.828 175.510 -0.512 0.000 1.210 68 N CA -0.562 52.212 53.050 -0.460 0.000 0.978 68 N CB 1.612 39.714 38.487 -0.643 0.000 1.206 68 N HN 0.497 nan 8.380 nan 0.000 0.536 69 I N -1.839 118.343 120.570 -0.647 0.000 2.693 69 I HA 0.585 4.754 4.170 -0.002 0.000 0.303 69 I C -1.372 174.296 176.117 -0.747 0.000 1.025 69 I CA -0.752 60.276 61.300 -0.453 0.000 1.086 69 I CB 1.448 39.295 38.000 -0.254 0.000 1.268 69 I HN 0.317 nan 8.210 nan 0.000 0.440 70 Y N 2.040 122.299 120.300 -0.067 0.000 2.553 70 Y HA 0.774 5.323 4.550 -0.002 0.000 0.347 70 Y C 0.571 176.499 175.900 0.047 0.000 1.019 70 Y CA -0.619 57.413 58.100 -0.113 0.000 1.032 70 Y CB 2.204 40.434 38.460 -0.382 0.000 1.284 70 Y HN 0.845 nan 8.280 nan 0.000 0.466 71 G N -0.248 108.622 108.800 0.118 0.000 2.890 71 G HA2 0.342 4.301 3.960 -0.002 0.000 0.189 71 G HA3 0.342 4.301 3.960 -0.002 0.000 0.189 71 G C -1.261 173.549 174.900 -0.149 0.000 1.342 71 G CA -0.705 44.280 45.100 -0.191 0.000 1.026 71 G HN 0.448 nan 8.290 nan 0.000 0.579 72 Y N 0.086 120.159 120.300 -0.378 0.000 2.861 72 Y HA 0.350 4.898 4.550 -0.002 0.000 0.344 72 Y C 1.232 177.224 175.900 0.155 0.000 1.272 72 Y CA 1.220 59.141 58.100 -0.299 0.000 1.502 72 Y CB 0.010 38.208 38.460 -0.437 0.000 1.333 72 Y HN 1.003 nan 8.280 nan 0.000 0.634 73 G N 0.158 109.191 108.800 0.389 0.000 2.359 73 G HA2 0.212 4.171 3.960 -0.002 0.000 0.303 73 G HA3 0.212 4.171 3.960 -0.002 0.000 0.303 73 G C -2.401 172.673 174.900 0.289 0.000 1.293 73 G CA -1.206 44.013 45.100 0.199 0.000 0.964 73 G HN 0.591 nan 8.290 nan 0.000 0.531 74 L N 0.406 121.640 121.223 0.019 0.000 2.264 74 L HA 0.791 5.129 4.340 -0.002 0.000 0.289 74 L C -1.081 175.761 176.870 -0.047 0.000 1.044 74 L CA -0.954 53.927 54.840 0.068 0.000 0.807 74 L CB 0.477 42.522 42.059 -0.024 0.000 1.192 74 L HN 0.487 nan 8.230 nan 0.000 0.425 75 Y N 3.678 123.975 120.300 -0.005 0.000 2.328 75 Y HA 0.536 5.084 4.550 -0.003 0.000 0.337 75 Y C -0.125 175.712 175.900 -0.105 0.000 0.966 75 Y CA -0.576 57.495 58.100 -0.049 0.000 1.136 75 Y CB 1.262 39.497 38.460 -0.375 0.000 1.170 75 Y HN 0.562 nan 8.280 nan 0.000 0.470 76 E N 2.803 123.034 120.200 0.052 0.000 2.266 76 E HA 0.754 5.102 4.350 -0.002 0.000 0.268 76 E C -1.437 175.017 176.600 -0.244 0.000 0.879 76 E CA -1.140 55.250 56.400 -0.017 0.000 0.762 76 E CB 2.756 32.574 29.700 0.195 0.000 1.199 76 E HN 0.334 nan 8.360 nan 0.000 0.422 77 V N -0.343 119.301 119.914 -0.451 0.000 2.841 77 V HA 0.597 4.715 4.120 -0.002 0.000 0.310 77 V C -0.514 175.200 176.094 -0.632 0.000 1.090 77 V CA -0.956 60.993 62.300 -0.584 0.000 0.930 77 V CB 1.882 33.442 31.823 -0.438 0.000 1.014 77 V HN 0.584 nan 8.190 nan 0.000 0.425 78 S N 5.068 120.240 115.700 -0.880 0.000 2.474 78 S HA 0.885 5.353 4.470 -0.002 0.000 0.321 78 S C -0.577 173.983 174.600 -0.066 0.000 1.080 78 S CA -0.581 57.224 58.200 -0.659 0.000 1.106 78 S CB 0.373 62.919 63.200 -1.090 0.000 0.984 78 S HN 0.982 nan 8.310 nan 0.000 0.464 79 M N 3.003 122.706 119.600 0.172 0.000 2.721 79 M HA 0.612 5.091 4.480 -0.002 0.000 0.271 79 M C -1.805 174.364 176.300 -0.218 0.000 1.259 79 M CA -0.969 54.344 55.300 0.022 0.000 0.835 79 M CB 1.966 34.398 32.600 -0.279 0.000 1.689 79 M HN 0.363 nan 8.290 nan 0.000 0.470 80 K N 2.370 122.409 120.400 -0.602 0.000 2.656 80 K HA 0.529 4.847 4.320 -0.002 0.000 0.241 80 K C -2.922 173.324 176.600 -0.589 0.000 0.967 80 K CA -1.516 54.355 56.287 -0.693 0.000 0.946 80 K CB 2.170 34.038 32.500 -1.053 0.000 1.164 80 K HN 0.469 nan 8.250 nan 0.000 0.459 81 P HA 0.071 nan 4.420 nan 0.000 0.272 81 P C -0.644 176.476 177.300 -0.301 0.000 1.240 81 P CA -0.350 62.458 63.100 -0.486 0.000 0.791 81 P CB 0.818 32.125 31.700 -0.654 0.000 0.978 82 A N 1.614 124.313 122.820 -0.201 0.000 2.340 82 A HA 0.345 4.663 4.320 -0.002 0.000 0.268 82 A C 0.233 177.728 177.584 -0.148 0.000 1.100 82 A CA -0.312 51.637 52.037 -0.146 0.000 0.803 82 A CB 0.041 18.967 19.000 -0.124 0.000 1.043 82 A HN 0.551 nan 8.150 nan 0.000 0.488 83 K N 1.638 121.965 120.400 -0.122 0.000 2.450 83 K HA 0.491 4.809 4.320 -0.002 0.000 0.257 83 K C -1.327 175.213 176.600 -0.101 0.000 0.953 83 K CA -0.274 55.946 56.287 -0.112 0.000 0.844 83 K CB 0.608 33.051 32.500 -0.094 0.000 1.103 83 K HN 0.876 nan 8.250 nan 0.000 0.429 84 N N 1.124 119.756 118.700 -0.113 0.000 3.340 84 N HA 0.010 4.749 4.740 -0.002 0.000 0.234 84 N C -1.748 173.696 175.510 -0.110 0.000 1.196 84 N CA -0.443 52.551 53.050 -0.092 0.000 0.958 84 N CB 1.932 40.384 38.487 -0.059 0.000 1.608 84 N HN 0.377 nan 8.380 nan 0.000 0.515 85 T N 0.907 115.407 114.554 -0.089 0.000 2.926 85 T HA 0.435 4.784 4.350 -0.002 0.000 0.307 85 T C 1.287 175.945 174.700 -0.070 0.000 1.059 85 T CA 1.708 63.745 62.100 -0.104 0.000 1.122 85 T CB -0.146 68.665 68.868 -0.095 0.000 0.972 85 T HN 1.070 nan 8.240 nan 0.000 0.545 86 G N 3.165 111.867 108.800 -0.163 0.000 2.148 86 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.254 86 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.254 86 G C 0.202 174.845 174.900 -0.429 0.000 0.981 86 G CA 0.563 45.533 45.100 -0.216 0.000 0.670 86 G HN 1.190 nan 8.290 nan 0.000 0.528 87 I N -3.208 117.069 120.570 -0.487 0.000 3.170 87 I HA 0.926 5.094 4.170 -0.002 0.000 0.312 87 I C -0.308 175.345 176.117 -0.774 0.000 1.085 87 I CA -1.690 59.209 61.300 -0.669 0.000 0.999 87 I CB 2.383 40.075 38.000 -0.512 0.000 1.233 87 I HN -0.057 nan 8.210 nan 0.000 0.467 88 V N 1.544 120.877 119.914 -0.968 0.000 2.841 88 V HA 0.520 4.638 4.120 -0.002 0.000 0.310 88 V C -0.535 175.304 176.094 -0.424 0.000 1.090 88 V CA -0.345 61.469 62.300 -0.811 0.000 0.930 88 V CB 2.112 33.250 31.823 -1.141 0.000 1.014 88 V HN 0.877 nan 8.190 nan 0.000 0.425 89 S N 2.628 118.275 115.700 -0.087 0.000 2.561 89 S HA 0.856 5.324 4.470 -0.002 0.000 0.303 89 S C -0.364 174.466 174.600 0.384 0.000 1.110 89 S CA -0.619 57.670 58.200 0.149 0.000 1.034 89 S CB 1.754 64.998 63.200 0.074 0.000 1.010 89 S HN 1.057 nan 8.310 nan 0.000 0.482 90 S N 1.831 117.860 115.700 0.548 0.000 2.705 90 S HA 0.861 5.329 4.470 -0.002 0.000 0.280 90 S C -1.593 173.526 174.600 0.866 0.000 1.174 90 S CA -0.868 57.737 58.200 0.674 0.000 0.823 90 S CB 1.436 64.992 63.200 0.594 0.000 1.162 90 S HN 0.568 nan 8.310 nan 0.000 0.487 91 F N 2.021 122.398 119.950 0.712 0.000 2.562 91 F HA 0.764 5.290 4.527 -0.003 0.000 0.319 91 F C -1.585 174.683 175.800 0.779 0.000 1.154 91 F CA -1.012 57.381 58.000 0.656 0.000 0.931 91 F CB 1.285 40.653 39.000 0.613 0.000 1.198 91 F HN 0.840 nan 8.300 nan 0.000 0.444 92 F N 1.752 121.623 119.950 -0.131 0.000 2.713 92 F HA 0.751 5.277 4.527 -0.002 0.000 0.311 92 F C -1.290 174.471 175.800 -0.065 0.000 1.141 92 F CA -0.963 57.059 58.000 0.037 0.000 0.939 92 F CB 0.966 40.105 39.000 0.233 0.000 1.325 92 F HN 0.401 nan 8.300 nan 0.000 0.453 93 T N -0.389 114.243 114.554 0.130 0.000 2.859 93 T HA 0.681 5.030 4.350 -0.002 0.000 0.281 93 T C -1.636 173.228 174.700 0.274 0.000 1.005 93 T CA -0.590 61.517 62.100 0.012 0.000 1.025 93 T CB 1.808 70.599 68.868 -0.128 0.000 0.977 93 T HN 0.996 nan 8.240 nan 0.000 0.458 94 Y N 0.522 120.882 120.300 0.101 0.000 2.479 94 Y HA 0.580 5.128 4.550 -0.003 0.000 0.338 94 Y C -0.879 175.125 175.900 0.174 0.000 1.055 94 Y CA -0.501 57.740 58.100 0.235 0.000 1.023 94 Y CB 2.350 41.030 38.460 0.366 0.000 1.287 94 Y HN 1.037 nan 8.280 nan 0.000 0.447 95 T N 3.532 117.743 114.554 -0.572 0.000 2.923 95 T HA 0.840 5.189 4.350 -0.002 0.000 0.311 95 T C -0.850 173.474 174.700 -0.628 0.000 1.183 95 T CA 0.126 62.021 62.100 -0.342 0.000 1.020 95 T CB 1.349 70.166 68.868 -0.085 0.000 1.165 95 T HN 1.279 nan 8.240 nan 0.000 0.482 96 G N 3.025 111.677 108.800 -0.247 0.000 2.554 96 G HA2 0.516 4.474 3.960 -0.002 0.000 0.306 96 G HA3 0.516 4.474 3.960 -0.002 0.000 0.306 96 G C -2.463 172.373 174.900 -0.106 0.000 1.320 96 G CA -0.742 44.220 45.100 -0.229 0.000 0.800 96 G HN 0.435 nan 8.290 nan 0.000 0.481 97 P HA -0.201 nan 4.420 nan 0.000 0.219 97 P C 2.106 179.346 177.300 -0.100 0.000 1.158 97 P CA 2.931 65.998 63.100 -0.056 0.000 0.895 97 P CB 0.105 31.776 31.700 -0.049 0.000 0.792 98 A N -1.527 121.171 122.820 -0.203 0.000 2.125 98 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 98 A C 1.447 178.889 177.584 -0.237 0.000 1.156 98 A CA 1.413 53.295 52.037 -0.259 0.000 0.671 98 A CB -1.180 17.599 19.000 -0.369 0.000 0.794 98 A HN 0.310 nan 8.150 nan 0.000 0.459 99 H N -1.466 117.593 119.070 -0.018 0.000 2.594 99 H HA 0.305 4.859 4.556 -0.003 0.000 0.279 99 H C 1.406 176.716 175.328 -0.030 0.000 1.042 99 H CA 0.087 56.118 56.048 -0.028 0.000 1.177 99 H CB -0.089 29.649 29.762 -0.040 0.000 1.524 99 H HN 0.546 nan 8.280 nan 0.000 0.537 100 G N 2.259 111.089 108.800 0.050 0.000 2.225 100 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.264 100 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.264 100 G C 0.481 175.401 174.900 0.033 0.000 1.060 100 G CA 0.848 45.965 45.100 0.028 0.000 0.833 100 G HN 0.703 nan 8.290 nan 0.000 0.498 101 T N -3.626 110.950 114.554 0.038 0.000 2.778 101 T HA 0.711 5.060 4.350 -0.002 0.000 0.293 101 T C 0.162 174.893 174.700 0.051 0.000 1.144 101 T CA 0.164 62.289 62.100 0.042 0.000 1.010 101 T CB 1.581 70.474 68.868 0.042 0.000 1.325 101 T HN 1.006 nan 8.240 nan 0.000 0.515 102 Q N 0.068 119.909 119.800 0.069 0.000 2.382 102 Q HA 0.310 4.648 4.340 -0.002 0.000 0.229 102 Q C -0.956 175.134 176.000 0.150 0.000 1.006 102 Q CA -0.949 54.917 55.803 0.105 0.000 0.916 102 Q CB 0.516 29.311 28.738 0.094 0.000 1.235 102 Q HN 0.729 nan 8.270 nan 0.000 0.512 103 W N 2.810 124.094 121.300 -0.026 0.000 2.416 103 W HA 0.331 4.990 4.660 -0.003 0.000 0.318 103 W C -1.662 174.855 176.519 -0.002 0.000 1.150 103 W CA -0.847 56.456 57.345 -0.069 0.000 1.392 103 W CB 0.275 29.720 29.460 -0.025 0.000 1.311 103 W HN 0.609 nan 8.180 nan 0.000 0.436 104 D N 4.410 124.919 120.400 0.183 0.000 2.391 104 D HA 0.319 4.957 4.640 -0.002 0.000 0.245 104 D C -1.023 175.352 176.300 0.125 0.000 1.069 104 D CA -0.191 53.858 54.000 0.082 0.000 0.831 104 D CB 1.720 42.558 40.800 0.062 0.000 1.204 104 D HN 0.498 nan 8.370 nan 0.000 0.503 105 E N 2.097 122.377 120.200 0.135 0.000 2.363 105 E HA 0.482 4.830 4.350 -0.002 0.000 0.281 105 E C -1.571 175.118 176.600 0.147 0.000 0.953 105 E CA -0.592 55.962 56.400 0.256 0.000 0.778 105 E CB 1.515 31.595 29.700 0.633 0.000 1.220 105 E HN 0.321 nan 8.360 nan 0.000 0.431 106 I N 3.145 123.713 120.570 -0.004 0.000 2.498 106 I HA 0.426 4.595 4.170 -0.002 0.000 0.290 106 I C -0.906 175.235 176.117 0.042 0.000 1.032 106 I CA -0.767 60.414 61.300 -0.198 0.000 1.073 106 I CB 1.821 39.240 38.000 -0.969 0.000 1.251 106 I HN 0.386 nan 8.210 nan 0.000 0.426 107 D N 6.799 127.356 120.400 0.262 0.000 2.527 107 D HA 0.606 5.244 4.640 -0.002 0.000 0.233 107 D C -0.696 175.953 176.300 0.582 0.000 1.063 107 D CA -0.272 53.997 54.000 0.448 0.000 0.880 107 D CB 3.224 44.247 40.800 0.372 0.000 1.457 107 D HN 0.267 nan 8.370 nan 0.000 0.475 108 I N 1.230 122.181 120.570 0.636 0.000 2.439 108 I HA 0.239 4.407 4.170 -0.002 0.000 0.283 108 I C -0.417 175.854 176.117 0.258 0.000 1.023 108 I CA -0.397 61.231 61.300 0.546 0.000 1.100 108 I CB 1.616 40.046 38.000 0.716 0.000 1.238 108 I HN 0.065 nan 8.210 nan 0.000 0.445 109 E N 5.215 125.378 120.200 -0.061 0.000 2.248 109 E HA 0.537 4.886 4.350 -0.002 0.000 0.267 109 E C -1.525 174.797 176.600 -0.462 0.000 0.877 109 E CA -0.681 55.665 56.400 -0.091 0.000 0.759 109 E CB 2.536 32.277 29.700 0.069 0.000 1.182 109 E HN 0.288 nan 8.360 nan 0.000 0.418 110 F N 2.990 122.888 119.950 -0.087 0.000 2.361 110 F HA 0.310 4.836 4.527 -0.003 0.000 0.364 110 F C -0.150 175.492 175.800 -0.264 0.000 1.117 110 F CA -0.799 57.090 58.000 -0.185 0.000 1.071 110 F CB 0.681 39.570 39.000 -0.186 0.000 1.188 110 F HN 0.171 nan 8.300 nan 0.000 0.464 111 L N 3.839 124.949 121.223 -0.188 0.000 2.385 111 L HA 0.257 4.596 4.340 -0.002 0.000 0.281 111 L C 1.531 178.258 176.870 -0.239 0.000 1.106 111 L CA -0.235 54.403 54.840 -0.338 0.000 0.856 111 L CB 0.514 42.324 42.059 -0.416 0.000 1.186 111 L HN 0.914 nan 8.230 nan 0.000 0.453 112 G N 3.637 112.275 108.800 -0.270 0.000 2.475 112 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.220 112 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.220 112 G C 1.552 176.348 174.900 -0.174 0.000 1.125 112 G CA 0.973 45.950 45.100 -0.206 0.000 0.755 112 G HN 0.881 nan 8.290 nan 0.000 0.565 113 K N -0.460 119.819 120.400 -0.201 0.000 2.211 113 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 113 K C 0.127 176.649 176.600 -0.130 0.000 1.047 113 K CA 1.523 57.713 56.287 -0.162 0.000 0.935 113 K CB 0.139 32.531 32.500 -0.179 0.000 0.728 113 K HN 0.222 nan 8.250 nan 0.000 0.452 114 D N 0.505 120.825 120.400 -0.133 0.000 2.319 114 D HA 0.029 4.667 4.640 -0.002 0.000 0.237 114 D C -0.531 175.716 176.300 -0.087 0.000 1.353 114 D CA -0.458 53.478 54.000 -0.105 0.000 0.992 114 D CB 1.347 42.082 40.800 -0.109 0.000 1.368 114 D HN 0.189 nan 8.370 nan 0.000 0.564 115 T N -0.418 114.098 114.554 -0.064 0.000 3.324 115 T HA 0.077 4.426 4.350 -0.002 0.000 0.250 115 T C 1.214 175.903 174.700 -0.018 0.000 1.059 115 T CA 0.065 62.153 62.100 -0.020 0.000 0.951 115 T CB 0.051 68.889 68.868 -0.051 0.000 1.030 115 T HN 0.175 nan 8.240 nan 0.000 0.576 116 T N 1.014 115.530 114.554 -0.064 0.000 3.081 116 T HA 0.256 4.605 4.350 -0.002 0.000 0.250 116 T C 0.352 174.947 174.700 -0.174 0.000 1.100 116 T CA 0.264 62.296 62.100 -0.114 0.000 1.038 116 T CB 0.125 68.939 68.868 -0.090 0.000 0.962 116 T HN 0.433 nan 8.240 nan 0.000 0.516 117 K N 0.410 120.723 120.400 -0.145 0.000 2.400 117 K HA 0.719 5.037 4.320 -0.002 0.000 0.246 117 K C -1.397 175.071 176.600 -0.221 0.000 0.995 117 K CA -0.840 55.327 56.287 -0.199 0.000 0.840 117 K CB 2.705 35.085 32.500 -0.199 0.000 1.293 117 K HN -0.130 nan 8.250 nan 0.000 0.445 118 V N -0.499 119.176 119.914 -0.397 0.000 2.925 118 V HA 0.465 4.583 4.120 -0.002 0.000 0.311 118 V C -1.165 174.481 176.094 -0.747 0.000 1.104 118 V CA -1.055 60.850 62.300 -0.659 0.000 0.954 118 V CB 1.685 32.981 31.823 -0.878 0.000 1.022 118 V HN 0.723 nan 8.190 nan 0.000 0.427 119 Q N 1.719 121.114 119.800 -0.675 0.000 2.333 119 Q HA 0.658 4.997 4.340 -0.002 0.000 0.267 119 Q C -2.118 173.614 176.000 -0.446 0.000 1.012 119 Q CA -0.554 54.943 55.803 -0.510 0.000 0.824 119 Q CB 1.785 30.408 28.738 -0.192 0.000 1.290 119 Q HN 0.664 nan 8.270 nan 0.000 0.449 120 F N 2.464 122.170 119.950 -0.407 0.000 2.480 120 F HA 0.582 5.107 4.527 -0.002 0.000 0.329 120 F C 0.369 175.923 175.800 -0.409 0.000 1.091 120 F CA -0.943 56.674 58.000 -0.639 0.000 0.972 120 F CB 1.620 39.788 39.000 -1.386 0.000 1.150 120 F HN 0.589 nan 8.300 nan 0.000 0.467 121 N N 1.067 119.782 118.700 0.025 0.000 3.116 121 N HA 0.568 5.306 4.740 -0.002 0.000 0.244 121 N C -2.023 173.655 175.510 0.280 0.000 1.485 121 N CA -0.713 52.365 53.050 0.046 0.000 0.884 121 N CB 1.800 40.245 38.487 -0.071 0.000 1.415 121 N HN 0.464 nan 8.380 nan 0.000 0.524 122 Y N -1.645 118.645 120.300 -0.017 0.000 2.592 122 Y HA 0.673 5.222 4.550 -0.003 0.000 0.334 122 Y C -2.063 173.693 175.900 -0.241 0.000 1.136 122 Y CA -1.041 57.032 58.100 -0.045 0.000 1.042 122 Y CB 0.684 39.100 38.460 -0.073 0.000 1.325 122 Y HN 0.391 nan 8.280 nan 0.000 0.457 123 Y N 0.465 120.779 120.300 0.024 0.000 2.391 123 Y HA 0.707 5.256 4.550 -0.002 0.000 0.341 123 Y C -0.607 175.218 175.900 -0.125 0.000 0.965 123 Y CA -1.086 56.877 58.100 -0.228 0.000 1.067 123 Y CB 2.811 40.825 38.460 -0.742 0.000 1.199 123 Y HN 0.717 nan 8.280 nan 0.000 0.450 124 T N 2.711 117.293 114.554 0.046 0.000 2.864 124 T HA 0.209 4.558 4.350 -0.002 0.000 0.299 124 T C -0.185 174.525 174.700 0.017 0.000 1.011 124 T CA -0.935 61.206 62.100 0.069 0.000 0.975 124 T CB 0.444 69.394 68.868 0.138 0.000 0.962 124 T HN 0.688 nan 8.240 nan 0.000 0.448 125 N N 2.189 120.902 118.700 0.021 0.000 2.735 125 N HA -0.221 4.518 4.740 -0.002 0.000 0.248 125 N C 1.128 176.637 175.510 -0.003 0.000 1.083 125 N CA 1.921 54.998 53.050 0.046 0.000 0.703 125 N CB -1.322 37.200 38.487 0.058 0.000 1.005 125 N HN 1.359 nan 8.380 nan 0.000 0.550 126 G N -2.133 106.556 108.800 -0.184 0.000 2.168 126 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.263 126 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.263 126 G C 0.245 174.971 174.900 -0.289 0.000 0.977 126 G CA 0.966 45.792 45.100 -0.456 0.000 0.659 126 G HN 1.634 nan 8.290 nan 0.000 0.533 127 V N 0.322 120.142 119.914 -0.157 0.000 2.333 127 V HA 0.853 4.971 4.120 -0.002 0.000 0.274 127 V C 0.840 176.772 176.094 -0.270 0.000 1.028 127 V CA 0.645 62.857 62.300 -0.147 0.000 0.851 127 V CB 0.860 32.630 31.823 -0.089 0.000 1.000 127 V HN 0.955 nan 8.190 nan 0.000 0.456 128 G N 4.224 112.740 108.800 -0.474 0.000 2.882 128 G HA2 0.567 4.525 3.960 -0.002 0.000 0.164 128 G HA3 0.567 4.525 3.960 -0.002 0.000 0.164 128 G C 0.881 175.182 174.900 -0.999 0.000 1.429 128 G CA -0.367 44.145 45.100 -0.980 0.000 1.059 128 G HN 2.165 nan 8.290 nan 0.000 0.581 129 G N -1.715 106.603 108.800 -0.803 0.000 2.160 129 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 129 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 129 G C 0.307 174.771 174.900 -0.726 0.000 1.022 129 G CA 0.930 45.636 45.100 -0.656 0.000 0.741 129 G HN 0.898 nan 8.290 nan 0.000 0.508 130 H N -0.265 118.513 119.070 -0.487 0.000 2.486 130 H HA 0.390 4.945 4.556 -0.003 0.000 0.284 130 H C 0.647 175.810 175.328 -0.276 0.000 1.103 130 H CA -0.262 55.540 56.048 -0.409 0.000 1.089 130 H CB 0.444 29.734 29.762 -0.786 0.000 1.603 130 H HN 0.466 nan 8.280 nan 0.000 0.557 131 E N 1.833 121.905 120.200 -0.214 0.000 2.529 131 E HA 0.060 4.408 4.350 -0.002 0.000 0.259 131 E C 0.076 176.559 176.600 -0.195 0.000 0.966 131 E CA 0.429 56.715 56.400 -0.191 0.000 0.937 131 E CB 0.428 30.014 29.700 -0.192 0.000 0.923 131 E HN 0.097 nan 8.360 nan 0.000 0.468 132 K N 2.096 122.337 120.400 -0.263 0.000 2.578 132 K HA 0.329 4.648 4.320 -0.002 0.000 0.250 132 K C -1.837 174.503 176.600 -0.434 0.000 0.955 132 K CA -0.582 55.483 56.287 -0.371 0.000 0.825 132 K CB 1.199 33.325 32.500 -0.623 0.000 1.151 132 K HN 0.284 nan 8.250 nan 0.000 0.432 133 V N 5.662 125.365 119.914 -0.351 0.000 2.407 133 V HA 0.493 4.612 4.120 -0.002 0.000 0.278 133 V C -0.092 175.783 176.094 -0.365 0.000 1.037 133 V CA -0.755 61.327 62.300 -0.362 0.000 0.900 133 V CB 1.143 32.828 31.823 -0.232 0.000 0.983 133 V HN 0.633 nan 8.190 nan 0.000 0.459 134 I N 3.568 123.867 120.570 -0.451 0.000 2.433 134 I HA 0.379 4.548 4.170 -0.002 0.000 0.292 134 I C 0.376 176.337 176.117 -0.259 0.000 1.001 134 I CA -0.168 60.935 61.300 -0.329 0.000 1.119 134 I CB 2.218 39.983 38.000 -0.391 0.000 1.289 134 I HN 0.593 nan 8.210 nan 0.000 0.438 135 S N 6.780 122.369 115.700 -0.185 0.000 2.474 135 S HA 0.366 4.834 4.470 -0.002 0.000 0.276 135 S C 1.339 175.807 174.600 -0.220 0.000 1.227 135 S CA -0.644 57.446 58.200 -0.184 0.000 1.050 135 S CB 1.343 64.461 63.200 -0.136 0.000 0.939 135 S HN 0.464 nan 8.310 nan 0.000 0.490 136 L N 2.298 123.319 121.223 -0.336 0.000 2.156 136 L HA 0.134 4.472 4.340 -0.002 0.000 0.208 136 L C 1.978 178.448 176.870 -0.666 0.000 1.095 136 L CA 0.809 55.287 54.840 -0.603 0.000 0.770 136 L CB -0.687 40.809 42.059 -0.939 0.000 0.914 136 L HN 1.062 nan 8.230 nan 0.000 0.439 137 G N 0.042 108.596 108.800 -0.410 0.000 2.141 137 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.242 137 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.242 137 G C 0.042 174.912 174.900 -0.050 0.000 0.982 137 G CA 0.278 45.277 45.100 -0.169 0.000 0.662 137 G HN 0.363 nan 8.290 nan 0.000 0.527 138 F N -2.425 117.512 119.950 -0.022 0.000 2.817 138 F HA 0.715 5.241 4.527 -0.003 0.000 0.317 138 F C -1.214 174.562 175.800 -0.041 0.000 1.168 138 F CA -1.866 56.117 58.000 -0.028 0.000 0.911 138 F CB 0.738 39.710 39.000 -0.046 0.000 1.337 138 F HN -0.032 nan 8.300 nan 0.000 0.464 139 D N 1.054 121.625 120.400 0.286 0.000 2.454 139 D HA 0.500 5.138 4.640 -0.002 0.000 0.225 139 D C 0.903 177.347 176.300 0.240 0.000 1.081 139 D CA 0.043 54.135 54.000 0.154 0.000 0.864 139 D CB 1.747 42.590 40.800 0.073 0.000 1.040 139 D HN 0.892 nan 8.370 nan 0.000 0.517 140 A N 2.956 125.917 122.820 0.235 0.000 2.032 140 A HA -0.187 4.131 4.320 -0.002 0.000 0.221 140 A C 1.980 179.540 177.584 -0.039 0.000 1.165 140 A CA 1.917 54.064 52.037 0.184 0.000 0.645 140 A CB -0.420 18.642 19.000 0.105 0.000 0.807 140 A HN 0.593 nan 8.150 nan 0.000 0.453 141 S N -1.168 114.482 115.700 -0.083 0.000 2.561 141 S HA 0.010 4.479 4.470 -0.002 0.000 0.225 141 S C 1.505 176.028 174.600 -0.128 0.000 0.977 141 S CA 0.803 58.911 58.200 -0.153 0.000 0.926 141 S CB -0.000 63.124 63.200 -0.126 0.000 0.769 141 S HN 0.461 nan 8.310 nan 0.000 0.533 142 K N 1.137 121.505 120.400 -0.053 0.000 2.262 142 K HA 0.337 4.655 4.320 -0.002 0.000 0.200 142 K C 1.098 177.654 176.600 -0.074 0.000 1.049 142 K CA 0.753 57.015 56.287 -0.042 0.000 0.979 142 K CB 0.042 32.554 32.500 0.021 0.000 0.773 142 K HN 0.502 nan 8.250 nan 0.000 0.474 143 G N -0.212 108.540 108.800 -0.080 0.000 2.687 143 G HA2 0.515 4.473 3.960 -0.002 0.000 0.291 143 G HA3 0.515 4.473 3.960 -0.002 0.000 0.291 143 G C -1.489 173.273 174.900 -0.231 0.000 1.420 143 G CA -0.817 44.195 45.100 -0.146 0.000 0.796 143 G HN -0.084 nan 8.290 nan 0.000 0.485 144 F N 0.849 120.686 119.950 -0.189 0.000 2.384 144 F HA 0.543 5.068 4.527 -0.002 0.000 0.338 144 F C 0.952 176.498 175.800 -0.423 0.000 1.103 144 F CA 0.205 58.097 58.000 -0.180 0.000 1.157 144 F CB 1.338 40.247 39.000 -0.151 0.000 1.167 144 F HN 0.192 nan 8.300 nan 0.000 0.529 145 H N 0.048 119.119 119.070 0.002 0.000 2.980 145 H HA 0.315 4.869 4.556 -0.003 0.000 0.367 145 H C -1.056 174.022 175.328 -0.416 0.000 1.206 145 H CA -0.910 54.988 56.048 -0.251 0.000 1.126 145 H CB 2.212 31.759 29.762 -0.359 0.000 1.838 145 H HN 0.357 nan 8.280 nan 0.000 0.552 146 T N 2.557 116.920 114.554 -0.318 0.000 2.749 146 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 146 T C -0.687 173.805 174.700 -0.348 0.000 0.970 146 T CA -0.469 61.470 62.100 -0.269 0.000 0.980 146 T CB -0.119 68.744 68.868 -0.008 0.000 0.924 146 T HN 0.223 nan 8.240 nan 0.000 0.456 147 Y N 1.380 121.787 120.300 0.177 0.000 2.393 147 Y HA 0.696 5.245 4.550 -0.003 0.000 0.341 147 Y C 0.280 176.322 175.900 0.236 0.000 0.988 147 Y CA -1.019 57.274 58.100 0.322 0.000 1.078 147 Y CB 1.671 40.396 38.460 0.441 0.000 1.203 147 Y HN 0.821 nan 8.280 nan 0.000 0.453 148 A N 2.905 126.019 122.820 0.488 0.000 2.594 148 A HA 0.910 5.229 4.320 -0.002 0.000 0.291 148 A C -1.898 175.968 177.584 0.469 0.000 1.105 148 A CA -0.767 51.486 52.037 0.360 0.000 0.694 148 A CB 1.255 20.424 19.000 0.282 0.000 1.291 148 A HN 0.676 nan 8.150 nan 0.000 0.410 149 F N -0.489 119.681 119.950 0.366 0.000 2.581 149 F HA 0.718 5.243 4.527 -0.003 0.000 0.311 149 F C -1.020 174.944 175.800 0.274 0.000 1.113 149 F CA -1.159 56.877 58.000 0.060 0.000 0.935 149 F CB 1.650 40.364 39.000 -0.476 0.000 1.232 149 F HN 0.393 nan 8.300 nan 0.000 0.445 150 D N 3.014 123.682 120.400 0.446 0.000 2.427 150 D HA 0.156 4.794 4.640 -0.002 0.000 0.226 150 D C -1.715 174.861 176.300 0.460 0.000 1.076 150 D CA -0.071 54.211 54.000 0.470 0.000 0.849 150 D CB 0.613 41.716 40.800 0.504 0.000 1.052 150 D HN 0.636 nan 8.370 nan 0.000 0.515 151 W N 5.726 127.229 121.300 0.338 0.000 2.308 151 W HA 0.395 5.054 4.660 -0.003 0.000 0.311 151 W C -1.140 175.479 176.519 0.167 0.000 1.088 151 W CA -0.596 56.883 57.345 0.223 0.000 1.309 151 W CB 0.483 30.160 29.460 0.361 0.000 1.229 151 W HN 0.247 nan 8.180 nan 0.000 0.427 152 Q N 5.970 125.691 119.800 -0.132 0.000 2.496 152 Q HA 0.351 4.690 4.340 -0.002 0.000 0.286 152 Q C -1.782 173.786 176.000 -0.720 0.000 1.103 152 Q CA -2.110 53.296 55.803 -0.662 0.000 0.813 152 Q CB 1.327 29.404 28.738 -1.102 0.000 1.444 152 Q HN 0.153 nan 8.270 nan 0.000 0.443 153 P HA -0.139 nan 4.420 nan 0.000 0.216 153 P C 0.723 177.866 177.300 -0.263 0.000 1.153 153 P CA 1.902 64.592 63.100 -0.684 0.000 0.858 153 P CB 0.245 31.540 31.700 -0.675 0.000 0.789 154 G N -3.315 105.325 108.800 -0.267 0.000 3.126 154 G HA2 0.250 4.208 3.960 -0.002 0.000 0.224 154 G HA3 0.250 4.208 3.960 -0.002 0.000 0.224 154 G C -0.256 174.668 174.900 0.041 0.000 1.142 154 G CA 0.108 45.166 45.100 -0.069 0.000 0.759 154 G HN 0.320 nan 8.290 nan 0.000 0.550 155 Y N -1.883 118.398 120.300 -0.033 0.000 2.750 155 Y HA 0.729 5.278 4.550 -0.002 0.000 0.335 155 Y C -1.659 174.209 175.900 -0.053 0.000 1.252 155 Y CA -2.737 55.328 58.100 -0.059 0.000 1.064 155 Y CB 0.927 39.355 38.460 -0.053 0.000 1.321 155 Y HN -0.119 nan 8.280 nan 0.000 0.451 156 I N 1.868 122.499 120.570 0.103 0.000 2.548 156 I HA 0.462 4.631 4.170 -0.002 0.000 0.287 156 I C -1.282 174.699 176.117 -0.227 0.000 1.103 156 I CA -0.870 60.286 61.300 -0.240 0.000 1.049 156 I CB 2.306 39.797 38.000 -0.847 0.000 1.232 156 I HN 0.536 nan 8.210 nan 0.000 0.429 157 K N 5.977 126.272 120.400 -0.176 0.000 2.463 157 K HA 0.478 4.797 4.320 -0.002 0.000 0.255 157 K C -1.627 174.806 176.600 -0.279 0.000 0.942 157 K CA -0.661 55.526 56.287 -0.166 0.000 0.814 157 K CB 2.239 34.702 32.500 -0.061 0.000 1.122 157 K HN 0.443 nan 8.250 nan 0.000 0.425 158 W N 3.188 124.283 121.300 -0.342 0.000 2.520 158 W HA 0.338 4.996 4.660 -0.002 0.000 0.323 158 W C -0.517 175.724 176.519 -0.463 0.000 1.062 158 W CA -0.614 56.500 57.345 -0.384 0.000 1.215 158 W CB 1.217 30.063 29.460 -1.023 0.000 1.340 158 W HN 0.492 nan 8.180 nan 0.000 0.516 159 Y N 0.573 121.067 120.300 0.324 0.000 2.485 159 Y HA 0.484 5.032 4.550 -0.003 0.000 0.345 159 Y C -0.027 176.105 175.900 0.387 0.000 0.998 159 Y CA -1.137 57.151 58.100 0.312 0.000 1.059 159 Y CB 1.744 40.341 38.460 0.229 0.000 1.234 159 Y HN -0.085 nan 8.280 nan 0.000 0.461 160 V N 2.760 122.978 119.914 0.507 0.000 2.376 160 V HA 0.235 4.353 4.120 -0.002 0.000 0.287 160 V C -0.776 175.500 176.094 0.303 0.000 1.015 160 V CA -1.141 61.414 62.300 0.424 0.000 0.834 160 V CB 1.183 33.292 31.823 0.476 0.000 1.001 160 V HN 0.915 nan 8.190 nan 0.000 0.428 161 D N 4.438 124.947 120.400 0.182 0.000 2.689 161 D HA -0.195 4.444 4.640 -0.002 0.000 0.237 161 D C 1.378 177.787 176.300 0.182 0.000 1.148 161 D CA 1.683 55.779 54.000 0.160 0.000 0.656 161 D CB -0.989 39.925 40.800 0.190 0.000 1.050 161 D HN 1.403 nan 8.370 nan 0.000 0.426 162 G N -2.094 106.824 108.800 0.196 0.000 2.189 162 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.267 162 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.267 162 G C 0.402 175.465 174.900 0.271 0.000 0.975 162 G CA 0.472 45.665 45.100 0.155 0.000 0.644 162 G HN 0.666 nan 8.290 nan 0.000 0.537 163 V N 2.048 122.177 119.914 0.358 0.000 2.435 163 V HA 0.561 4.680 4.120 -0.002 0.000 0.290 163 V C 0.929 177.269 176.094 0.411 0.000 1.030 163 V CA -1.091 61.417 62.300 0.346 0.000 0.881 163 V CB 1.909 33.881 31.823 0.249 0.000 0.983 163 V HN 0.342 nan 8.190 nan 0.000 0.445 164 L N 5.677 127.092 121.223 0.321 0.000 2.418 164 L HA 0.277 4.615 4.340 -0.002 0.000 0.274 164 L C 0.810 177.726 176.870 0.076 0.000 1.135 164 L CA 0.360 55.192 54.840 -0.014 0.000 0.870 164 L CB 0.693 42.748 42.059 -0.006 0.000 1.154 164 L HN 0.736 nan 8.230 nan 0.000 0.462 165 K N 3.372 123.829 120.400 0.095 0.000 2.399 165 K HA 0.144 4.463 4.320 -0.002 0.000 0.196 165 K C -0.303 176.490 176.600 0.321 0.000 1.117 165 K CA 0.136 56.567 56.287 0.240 0.000 0.965 165 K CB 0.670 33.403 32.500 0.388 0.000 0.983 165 K HN 0.639 nan 8.250 nan 0.000 0.531 166 H N -0.633 118.529 119.070 0.153 0.000 3.085 166 H HA 0.321 4.875 4.556 -0.003 0.000 0.356 166 H C -1.589 173.886 175.328 0.244 0.000 1.178 166 H CA -0.358 55.815 56.048 0.210 0.000 1.214 166 H CB 1.473 31.407 29.762 0.286 0.000 1.881 166 H HN -0.180 nan 8.280 nan 0.000 0.538 167 T N 3.165 117.532 114.554 -0.311 0.000 2.824 167 T HA 0.796 5.144 4.350 -0.002 0.000 0.282 167 T C -0.717 173.783 174.700 -0.333 0.000 0.993 167 T CA -0.310 61.650 62.100 -0.234 0.000 0.967 167 T CB 1.281 70.055 68.868 -0.157 0.000 0.960 167 T HN 0.722 nan 8.240 nan 0.000 0.441 168 A N 1.679 124.447 122.820 -0.087 0.000 2.365 168 A HA 0.762 5.081 4.320 -0.002 0.000 0.318 168 A C 0.930 178.517 177.584 0.004 0.000 1.091 168 A CA -0.664 51.386 52.037 0.022 0.000 0.763 168 A CB 1.114 20.263 19.000 0.248 0.000 1.248 168 A HN 0.892 nan 8.150 nan 0.000 0.442 169 T N -1.579 113.001 114.554 0.043 0.000 2.969 169 T HA 0.497 4.846 4.350 -0.002 0.000 0.258 169 T C 0.691 175.423 174.700 0.053 0.000 0.962 169 T CA 0.771 62.900 62.100 0.048 0.000 0.903 169 T CB -0.049 68.853 68.868 0.056 0.000 1.177 169 T HN 1.390 nan 8.240 nan 0.000 0.511 170 A N 2.103 124.979 122.820 0.093 0.000 2.289 170 A HA 0.576 4.895 4.320 -0.002 0.000 0.298 170 A C 0.591 178.260 177.584 0.142 0.000 1.208 170 A CA -0.432 51.675 52.037 0.117 0.000 0.845 170 A CB -0.503 18.586 19.000 0.147 0.000 1.125 170 A HN 0.600 nan 8.150 nan 0.000 0.517 171 N N 1.492 120.262 118.700 0.116 0.000 2.650 171 N HA -0.139 4.600 4.740 -0.002 0.000 0.272 171 N C -0.428 175.167 175.510 0.142 0.000 1.058 171 N CA -0.101 53.028 53.050 0.131 0.000 0.765 171 N CB -0.639 37.941 38.487 0.154 0.000 0.902 171 N HN 0.522 nan 8.380 nan 0.000 0.551 172 I N 2.054 122.657 120.570 0.054 0.000 2.529 172 I HA 0.244 4.412 4.170 -0.002 0.000 0.284 172 I C -1.422 174.771 176.117 0.127 0.000 1.082 172 I CA -1.892 59.392 61.300 -0.027 0.000 1.406 172 I CB 0.120 38.106 38.000 -0.024 0.000 1.405 172 I HN 0.247 nan 8.210 nan 0.000 0.548 173 P HA 0.093 nan 4.420 nan 0.000 0.270 173 P C 0.173 177.798 177.300 0.543 0.000 1.223 173 P CA -0.001 63.221 63.100 0.204 0.000 0.785 173 P CB 0.599 32.269 31.700 -0.050 0.000 0.923 174 S N -2.455 113.518 115.700 0.454 0.000 2.733 174 S HA 0.103 4.572 4.470 -0.002 0.000 0.270 174 S C 0.165 174.892 174.600 0.211 0.000 1.062 174 S CA -0.243 58.180 58.200 0.371 0.000 1.256 174 S CB -0.594 62.758 63.200 0.254 0.000 1.187 174 S HN 0.366 nan 8.310 nan 0.000 0.666 175 T N 4.941 119.656 114.554 0.269 0.000 2.771 175 T HA 0.519 4.867 4.350 -0.002 0.000 0.291 175 T C -2.932 171.926 174.700 0.262 0.000 0.954 175 T CA -1.201 60.997 62.100 0.163 0.000 1.045 175 T CB 1.002 69.933 68.868 0.104 0.000 0.917 175 T HN 0.091 nan 8.240 nan 0.000 0.484 176 P HA 0.362 nan 4.420 nan 0.000 0.267 176 P C 0.129 177.493 177.300 0.108 0.000 1.205 176 P CA 0.085 63.273 63.100 0.147 0.000 0.765 176 P CB 0.546 32.232 31.700 -0.024 0.000 0.828 177 G N 2.010 110.903 108.800 0.155 0.000 3.015 177 G HA2 0.495 4.453 3.960 -0.002 0.000 0.281 177 G HA3 0.495 4.453 3.960 -0.002 0.000 0.281 177 G C -1.128 173.811 174.900 0.065 0.000 1.386 177 G CA -0.891 44.234 45.100 0.041 0.000 0.959 177 G HN 0.265 nan 8.290 nan 0.000 0.522 178 K N -0.481 119.923 120.400 0.007 0.000 2.126 178 K HA 0.413 4.731 4.320 -0.002 0.000 0.257 178 K C -0.426 176.203 176.600 0.049 0.000 1.007 178 K CA -0.252 56.051 56.287 0.026 0.000 0.928 178 K CB 1.710 34.175 32.500 -0.057 0.000 1.013 178 K HN 0.242 nan 8.250 nan 0.000 0.473 179 I N 3.411 124.027 120.570 0.077 0.000 2.342 179 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 179 I C 0.060 176.158 176.117 -0.032 0.000 1.010 179 I CA -0.167 61.147 61.300 0.023 0.000 1.308 179 I CB 0.582 38.711 38.000 0.215 0.000 1.400 179 I HN 0.334 nan 8.210 nan 0.000 0.488 180 M N 6.995 126.365 119.600 -0.385 0.000 2.572 180 M HA 0.622 5.100 4.480 -0.002 0.000 0.299 180 M C -1.149 174.894 176.300 -0.429 0.000 1.205 180 M CA -0.710 54.289 55.300 -0.500 0.000 0.876 180 M CB 2.703 34.706 32.600 -0.995 0.000 1.728 180 M HN 0.447 nan 8.290 nan 0.000 0.458 181 M N 2.970 122.489 119.600 -0.135 0.000 2.324 181 M HA 0.465 4.943 4.480 -0.002 0.000 0.288 181 M C -1.249 175.141 176.300 0.151 0.000 1.097 181 M CA -0.446 54.884 55.300 0.050 0.000 0.928 181 M CB 2.554 34.961 32.600 -0.323 0.000 1.648 181 M HN 0.868 nan 8.290 nan 0.000 0.460 182 N N 2.516 121.466 118.700 0.417 0.000 2.825 182 N HA 0.794 5.532 4.740 -0.002 0.000 0.253 182 N C -2.262 173.577 175.510 0.548 0.000 1.426 182 N CA -0.923 52.402 53.050 0.458 0.000 0.851 182 N CB 1.615 40.404 38.487 0.503 0.000 1.470 182 N HN 0.571 nan 8.380 nan 0.000 0.517 183 L N 0.389 121.939 121.223 0.544 0.000 2.438 183 L HA 0.841 5.180 4.340 -0.002 0.000 0.270 183 L C -1.789 175.324 176.870 0.404 0.000 0.972 183 L CA -0.304 54.726 54.840 0.317 0.000 0.831 183 L CB 1.005 43.178 42.059 0.189 0.000 1.273 183 L HN 0.785 nan 8.230 nan 0.000 0.405 184 W N 3.258 124.588 121.300 0.050 0.000 3.146 184 W HA 0.458 5.116 4.660 -0.002 0.000 0.319 184 W C -1.700 174.626 176.519 -0.321 0.000 1.258 184 W CA -0.869 56.420 57.345 -0.093 0.000 1.189 184 W CB 1.007 30.492 29.460 0.042 0.000 1.412 184 W HN 0.785 nan 8.180 nan 0.000 0.567 185 N N 0.724 119.274 118.700 -0.250 0.000 2.421 185 N HA 0.590 5.329 4.740 -0.002 0.000 0.285 185 N C -0.078 175.326 175.510 -0.177 0.000 1.027 185 N CA -0.512 52.180 53.050 -0.597 0.000 0.918 185 N CB 2.221 39.942 38.487 -1.277 0.000 1.152 185 N HN 0.693 nan 8.380 nan 0.000 0.485 186 G N 0.314 108.990 108.800 -0.207 0.000 2.528 186 G HA2 0.576 4.535 3.960 -0.002 0.000 0.289 186 G HA3 0.576 4.535 3.960 -0.002 0.000 0.289 186 G C -0.846 174.059 174.900 0.010 0.000 1.192 186 G CA -0.540 44.579 45.100 0.032 0.000 0.921 186 G HN 0.637 nan 8.290 nan 0.000 0.512 187 T N -1.772 112.819 114.554 0.061 0.000 2.916 187 T HA 0.517 4.866 4.350 -0.002 0.000 0.298 187 T C 0.748 175.493 174.700 0.074 0.000 1.031 187 T CA 0.270 62.406 62.100 0.061 0.000 0.993 187 T CB 1.566 70.473 68.868 0.065 0.000 1.045 187 T HN 1.937 nan 8.240 nan 0.000 0.454 188 G N 1.227 110.065 108.800 0.064 0.000 2.203 188 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.263 188 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.263 188 G C 0.401 175.353 174.900 0.087 0.000 1.012 188 G CA 0.438 45.577 45.100 0.064 0.000 0.749 188 G HN 1.875 nan 8.290 nan 0.000 0.512 189 V N -3.806 116.173 119.914 0.108 0.000 2.841 189 V HA 0.431 4.549 4.120 -0.002 0.000 0.363 189 V C 1.125 177.295 176.094 0.127 0.000 1.330 189 V CA 0.412 62.817 62.300 0.175 0.000 1.207 189 V CB 0.564 32.595 31.823 0.346 0.000 1.318 189 V HN -0.007 nan 8.190 nan 0.000 0.603 190 D N 2.581 123.019 120.400 0.063 0.000 2.158 190 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 190 D C 1.900 178.215 176.300 0.025 0.000 0.995 190 D CA 2.198 56.209 54.000 0.020 0.000 0.846 190 D CB 0.049 40.856 40.800 0.012 0.000 0.941 190 D HN 0.795 nan 8.370 nan 0.000 0.456 191 D N -0.588 119.850 120.400 0.064 0.000 2.104 191 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 191 D C 2.053 178.427 176.300 0.123 0.000 0.994 191 D CA 0.796 54.840 54.000 0.072 0.000 0.830 191 D CB -0.732 40.109 40.800 0.069 0.000 0.959 191 D HN 0.333 nan 8.370 nan 0.000 0.452 192 W N 0.972 122.241 121.300 -0.052 0.000 2.501 192 W HA 0.096 4.754 4.660 -0.003 0.000 0.309 192 W C 1.832 178.298 176.519 -0.089 0.000 1.165 192 W CA 0.386 57.691 57.345 -0.066 0.000 1.381 192 W CB -0.462 28.968 29.460 -0.049 0.000 1.142 192 W HN -0.128 nan 8.180 nan 0.000 0.509 193 L N 0.777 121.831 121.223 -0.281 0.000 2.585 193 L HA 0.377 4.716 4.340 -0.002 0.000 0.226 193 L C 1.120 177.822 176.870 -0.280 0.000 1.113 193 L CA 1.102 55.661 54.840 -0.469 0.000 0.876 193 L CB -0.622 41.120 42.059 -0.529 0.000 1.072 193 L HN 0.205 nan 8.230 nan 0.000 0.468 194 G N -0.795 107.912 108.800 -0.156 0.000 2.746 194 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.685 194 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.685 194 G C -0.162 174.685 174.900 -0.089 0.000 1.350 194 G CA -0.324 44.711 45.100 -0.110 0.000 0.837 194 G HN 0.398 nan 8.290 nan 0.000 0.564 195 S N -0.393 115.271 115.700 -0.061 0.000 2.616 195 S HA 0.601 5.069 4.470 -0.002 0.000 0.277 195 S C -0.231 174.352 174.600 -0.027 0.000 1.234 195 S CA -0.571 57.606 58.200 -0.037 0.000 1.028 195 S CB 1.868 65.049 63.200 -0.031 0.000 0.988 195 S HN 1.546 nan 8.310 nan 0.000 0.522 196 Y N 3.013 123.209 120.300 -0.174 0.000 2.359 196 Y HA 0.268 4.817 4.550 -0.002 0.000 0.334 196 Y C 1.095 176.874 175.900 -0.202 0.000 1.058 196 Y CA -1.295 56.667 58.100 -0.229 0.000 1.244 196 Y CB 0.518 38.795 38.460 -0.305 0.000 1.187 196 Y HN 0.843 nan 8.280 nan 0.000 0.510 197 N N 3.272 121.610 118.700 -0.604 0.000 2.383 197 N HA 0.096 4.834 4.740 -0.002 0.000 0.192 197 N C 1.198 176.248 175.510 -0.767 0.000 1.141 197 N CA 0.634 53.360 53.050 -0.540 0.000 0.851 197 N CB -0.041 38.257 38.487 -0.315 0.000 0.976 197 N HN 0.966 nan 8.380 nan 0.000 0.465 198 G N -0.767 107.065 108.800 -1.613 0.000 2.162 198 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 198 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 198 G C 0.272 174.854 174.900 -0.529 0.000 0.976 198 G CA 0.164 44.614 45.100 -1.085 0.000 0.655 198 G HN 0.839 nan 8.290 nan 0.000 0.533 199 A N 0.125 122.630 122.820 -0.524 0.000 2.548 199 A HA 0.527 4.845 4.320 -0.002 0.000 0.247 199 A C 0.523 178.100 177.584 -0.011 0.000 1.067 199 A CA 1.094 53.030 52.037 -0.168 0.000 0.757 199 A CB -0.245 18.671 19.000 -0.139 0.000 0.996 199 A HN 1.923 nan 8.150 nan 0.000 0.504 200 N N 1.736 120.443 118.700 0.011 0.000 2.367 200 N HA 0.718 5.457 4.740 -0.002 0.000 0.278 200 N C -3.093 172.406 175.510 -0.017 0.000 1.117 200 N CA -1.366 51.700 53.050 0.027 0.000 0.867 200 N CB 1.463 40.034 38.487 0.140 0.000 1.649 200 N HN 0.350 nan 8.380 nan 0.000 0.479 201 P HA 0.458 nan 4.420 nan 0.000 0.279 201 P C -1.175 175.888 177.300 -0.395 0.000 1.252 201 P CA -0.519 62.439 63.100 -0.237 0.000 0.811 201 P CB 1.143 32.675 31.700 -0.279 0.000 1.035 202 L N 1.284 122.167 121.223 -0.567 0.000 2.388 202 L HA 0.524 4.863 4.340 -0.002 0.000 0.264 202 L C -0.965 175.494 176.870 -0.685 0.000 0.998 202 L CA -0.855 53.716 54.840 -0.448 0.000 0.817 202 L CB 1.702 43.636 42.059 -0.209 0.000 1.338 202 L HN 0.365 nan 8.230 nan 0.000 0.414 203 Y N 0.534 120.809 120.300 -0.042 0.000 2.524 203 Y HA 0.742 5.291 4.550 -0.003 0.000 0.347 203 Y C -0.104 175.743 175.900 -0.089 0.000 1.005 203 Y CA -0.908 57.163 58.100 -0.049 0.000 1.025 203 Y CB 2.234 40.664 38.460 -0.049 0.000 1.275 203 Y HN 0.532 nan 8.280 nan 0.000 0.460 204 A N 2.021 124.897 122.820 0.093 0.000 2.343 204 A HA 0.770 5.089 4.320 -0.002 0.000 0.316 204 A C -0.944 176.588 177.584 -0.086 0.000 1.104 204 A CA -0.711 51.288 52.037 -0.063 0.000 0.768 204 A CB 1.015 20.014 19.000 -0.001 0.000 1.213 204 A HN 0.791 nan 8.150 nan 0.000 0.456 205 E N 0.473 120.499 120.200 -0.290 0.000 2.212 205 E HA 0.548 4.896 4.350 -0.002 0.000 0.268 205 E C -1.895 174.567 176.600 -0.230 0.000 0.902 205 E CA -0.391 55.931 56.400 -0.131 0.000 0.779 205 E CB 2.033 31.739 29.700 0.011 0.000 1.172 205 E HN 0.622 nan 8.360 nan 0.000 0.409 206 Y N 0.942 121.261 120.300 0.031 0.000 2.361 206 Y HA 0.141 4.690 4.550 -0.002 0.000 0.337 206 Y C 0.508 176.479 175.900 0.117 0.000 0.965 206 Y CA -0.735 57.387 58.100 0.036 0.000 1.091 206 Y CB 1.558 39.855 38.460 -0.271 0.000 1.182 206 Y HN 0.541 nan 8.280 nan 0.000 0.450 207 D N 2.631 123.157 120.400 0.211 0.000 2.262 207 D HA 0.016 4.655 4.640 -0.002 0.000 0.212 207 D C -0.394 176.204 176.300 0.496 0.000 0.964 207 D CA 1.293 55.367 54.000 0.123 0.000 0.875 207 D CB 0.537 41.136 40.800 -0.336 0.000 0.996 207 D HN 0.566 nan 8.370 nan 0.000 0.497 208 W N -0.433 121.086 121.300 0.364 0.000 3.057 208 W HA 0.456 5.114 4.660 -0.003 0.000 0.328 208 W C -1.622 174.917 176.519 0.034 0.000 1.232 208 W CA -1.093 56.301 57.345 0.081 0.000 1.187 208 W CB 0.179 29.568 29.460 -0.117 0.000 1.417 208 W HN -0.216 nan 8.180 nan 0.000 0.569 209 V N 0.166 120.130 119.914 0.083 0.000 2.841 209 V HA 0.815 4.934 4.120 -0.002 0.000 0.310 209 V C -1.228 174.720 176.094 -0.243 0.000 1.090 209 V CA -1.003 61.352 62.300 0.091 0.000 0.930 209 V CB 2.031 34.083 31.823 0.381 0.000 1.014 209 V HN 0.712 nan 8.190 nan 0.000 0.425 210 K N 3.527 123.817 120.400 -0.182 0.000 2.482 210 K HA 0.572 4.890 4.320 -0.002 0.000 0.251 210 K C -2.389 173.988 176.600 -0.372 0.000 0.936 210 K CA -0.725 55.310 56.287 -0.420 0.000 0.791 210 K CB 2.353 34.744 32.500 -0.181 0.000 1.213 210 K HN 0.944 nan 8.250 nan 0.000 0.428 211 Y N 1.604 121.410 120.300 -0.823 0.000 2.391 211 Y HA 0.407 4.955 4.550 -0.003 0.000 0.341 211 Y C -1.375 174.278 175.900 -0.412 0.000 0.965 211 Y CA -0.392 57.297 58.100 -0.685 0.000 1.067 211 Y CB 2.180 40.159 38.460 -0.801 0.000 1.199 211 Y HN 0.462 nan 8.280 nan 0.000 0.450 212 T N 5.272 119.189 114.554 -1.061 0.000 2.912 212 T HA 0.315 4.664 4.350 -0.002 0.000 0.326 212 T C -0.366 173.741 174.700 -0.988 0.000 1.080 212 T CA -0.715 60.913 62.100 -0.788 0.000 1.000 212 T CB 0.205 68.848 68.868 -0.376 0.000 1.008 212 T HN 0.716 nan 8.240 nan 0.000 0.473 213 S N 3.745 118.925 115.700 -0.866 0.000 2.608 213 S HA 0.305 4.774 4.470 -0.002 0.000 0.261 213 S C 0.361 174.857 174.600 -0.173 0.000 1.314 213 S CA -0.716 57.248 58.200 -0.394 0.000 0.992 213 S CB 0.433 63.630 63.200 -0.004 0.000 0.935 213 S HN 0.653 nan 8.310 nan 0.000 0.564 214 N N 0.000 118.674 118.700 -0.044 0.000 1.763 214 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 214 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 214 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667