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 2p14_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDILDFYEE VEKTINPPNY FEWNTYRVFK KLGSYKNLVP NFKLDDSGHP DATA SEQUENCE IGNAIPGVED ILVEYEHFSI LIECSLTIGE KQLDYEGDSV VRHLQEYKKK DATA SEQUENCE GIEAYTLFLG KSIDLSFARH IGFNKESEPV IPLTVDQFKK LVTQLKGDGE DATA SEQUENCE HFNPNKLKEI LIKLLRSDLG YDQAEEWLTF IEYNLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.242 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 Q N 1.599 121.358 119.800 -0.068 0.000 2.181 2 Q HA -0.156 4.181 4.340 -0.005 0.000 0.205 2 Q C 1.290 177.279 176.000 -0.017 0.000 0.980 2 Q CA 2.759 58.537 55.803 -0.041 0.000 0.862 2 Q CB -0.413 28.307 28.738 -0.030 0.000 0.905 2 Q HN 0.775 nan 8.270 nan 0.000 0.429 3 D N -0.443 119.942 120.400 -0.025 0.000 2.144 3 D HA -0.200 4.437 4.640 -0.005 0.000 0.199 3 D C 1.778 178.078 176.300 -0.000 0.000 0.984 3 D CA 1.364 55.362 54.000 -0.003 0.000 0.834 3 D CB -0.475 40.313 40.800 -0.019 0.000 0.955 3 D HN 0.488 nan 8.370 nan 0.000 0.465 4 I N 0.355 120.884 120.570 -0.069 0.000 2.233 4 I HA -0.189 3.979 4.170 -0.005 0.000 0.243 4 I C 2.722 178.797 176.117 -0.070 0.000 1.093 4 I CA 0.550 61.772 61.300 -0.130 0.000 1.380 4 I CB -0.191 37.676 38.000 -0.221 0.000 1.067 4 I HN -0.051 nan 8.210 nan 0.000 0.413 5 L N 0.356 121.576 121.223 -0.004 0.000 2.042 5 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 5 L C 2.116 179.103 176.870 0.195 0.000 1.076 5 L CA 1.313 56.238 54.840 0.141 0.000 0.749 5 L CB -0.846 41.250 42.059 0.062 0.000 0.893 5 L HN 0.277 nan 8.230 nan 0.000 0.432 6 D N -0.214 120.255 120.400 0.115 0.000 2.178 6 D HA -0.203 4.434 4.640 -0.005 0.000 0.201 6 D C 1.910 178.295 176.300 0.143 0.000 0.980 6 D CA 1.075 55.145 54.000 0.116 0.000 0.842 6 D CB -0.211 40.638 40.800 0.082 0.000 0.948 6 D HN 0.221 nan 8.370 nan 0.000 0.472 7 F N 0.412 120.361 119.950 -0.001 0.000 2.269 7 F HA -0.190 4.335 4.527 -0.005 0.000 0.301 7 F C 1.779 177.606 175.800 0.045 0.000 1.082 7 F CA 0.925 58.924 58.000 -0.002 0.000 1.360 7 F CB -0.368 38.608 39.000 -0.040 0.000 1.041 7 F HN -0.027 nan 8.300 nan 0.000 0.512 8 Y N 0.471 120.837 120.300 0.110 0.000 2.298 8 Y HA -0.246 4.301 4.550 -0.006 0.000 0.287 8 Y C 2.064 177.932 175.900 -0.053 0.000 1.164 8 Y CA 1.182 59.331 58.100 0.082 0.000 1.229 8 Y CB -0.250 38.311 38.460 0.168 0.000 0.977 8 Y HN 0.033 nan 8.280 nan 0.000 0.538 9 E N -0.178 120.056 120.200 0.056 0.000 2.502 9 E HA -0.069 4.278 4.350 -0.005 0.000 0.194 9 E C 1.188 177.705 176.600 -0.139 0.000 1.062 9 E CA 0.531 56.920 56.400 -0.020 0.000 0.867 9 E CB 0.027 29.730 29.700 0.005 0.000 0.888 9 E HN 0.584 nan 8.360 nan 0.000 0.510 10 E N -0.075 119.925 120.200 -0.334 0.000 2.473 10 E HA 0.060 4.407 4.350 -0.005 0.000 0.204 10 E C 2.030 178.312 176.600 -0.529 0.000 0.994 10 E CA -0.006 56.118 56.400 -0.460 0.000 0.945 10 E CB 0.189 29.535 29.700 -0.591 0.000 0.990 10 E HN 0.003 nan 8.360 nan 0.000 0.493 11 V N 2.217 121.841 119.914 -0.482 0.000 2.324 11 V HA -0.254 3.863 4.120 -0.005 0.000 0.250 11 V C 1.969 177.978 176.094 -0.142 0.000 1.060 11 V CA 1.917 64.081 62.300 -0.227 0.000 1.042 11 V CB -0.372 31.507 31.823 0.094 0.000 0.650 11 V HN 0.290 nan 8.190 nan 0.000 0.450 12 E N -0.406 119.713 120.200 -0.134 0.000 2.478 12 E HA -0.139 4.208 4.350 -0.005 0.000 0.198 12 E C 1.646 178.181 176.600 -0.108 0.000 1.046 12 E CA 0.493 56.830 56.400 -0.106 0.000 0.870 12 E CB -0.050 29.591 29.700 -0.099 0.000 0.818 12 E HN 0.581 nan 8.360 nan 0.000 0.527 13 K N 0.992 121.306 120.400 -0.143 0.000 2.358 13 K HA 0.038 4.355 4.320 -0.005 0.000 0.197 13 K C 0.786 177.293 176.600 -0.155 0.000 1.025 13 K CA 0.057 56.268 56.287 -0.126 0.000 1.104 13 K CB 0.711 33.144 32.500 -0.112 0.000 0.855 13 K HN 0.080 nan 8.250 nan 0.000 0.531 14 T N -1.586 112.829 114.554 -0.232 0.000 2.788 14 T HA 0.121 4.468 4.350 -0.005 0.000 0.280 14 T C 1.173 175.759 174.700 -0.190 0.000 0.984 14 T CA -0.636 61.248 62.100 -0.361 0.000 0.972 14 T CB 0.934 69.251 68.868 -0.919 0.000 1.039 14 T HN -0.085 nan 8.240 nan 0.000 0.530 15 I N 0.499 120.987 120.570 -0.137 0.000 2.614 15 I HA 0.108 4.275 4.170 -0.005 0.000 0.258 15 I C 0.719 176.872 176.117 0.061 0.000 1.189 15 I CA 0.917 62.215 61.300 -0.003 0.000 1.462 15 I CB -0.344 37.678 38.000 0.037 0.000 1.092 15 I HN 0.742 nan 8.210 nan 0.000 0.442 16 N N -0.547 118.239 118.700 0.143 0.000 2.710 16 N HA 0.192 4.929 4.740 -0.005 0.000 0.244 16 N C -2.269 173.389 175.510 0.247 0.000 1.321 16 N CA -1.245 51.910 53.050 0.176 0.000 0.758 16 N CB 1.203 39.801 38.487 0.184 0.000 1.284 16 N HN -0.139 nan 8.380 nan 0.000 0.530 17 P HA -0.048 nan 4.420 nan 0.000 0.216 17 P C -1.502 175.923 177.300 0.207 0.000 1.153 17 P CA 1.284 64.467 63.100 0.138 0.000 0.858 17 P CB -0.304 31.406 31.700 0.017 0.000 0.789 18 P HA -0.174 nan 4.420 nan 0.000 0.216 18 P C 1.309 178.707 177.300 0.162 0.000 1.153 18 P CA 1.530 64.727 63.100 0.162 0.000 0.858 18 P CB -0.487 31.273 31.700 0.100 0.000 0.789 19 N N -1.705 117.058 118.700 0.106 0.000 2.120 19 N HA -0.152 4.585 4.740 -0.005 0.000 0.188 19 N C 1.694 177.143 175.510 -0.101 0.000 1.024 19 N CA 1.341 54.349 53.050 -0.069 0.000 0.852 19 N CB -1.019 37.397 38.487 -0.119 0.000 1.003 19 N HN 0.319 nan 8.380 nan 0.000 0.424 20 Y N -0.808 119.556 120.300 0.107 0.000 2.395 20 Y HA -0.026 4.522 4.550 -0.004 0.000 0.293 20 Y C 2.006 178.154 175.900 0.413 0.000 1.123 20 Y CA 0.292 58.566 58.100 0.291 0.000 1.227 20 Y CB -0.202 38.465 38.460 0.344 0.000 1.012 20 Y HN -0.032 nan 8.280 nan 0.000 0.552 21 F N 1.633 121.750 119.950 0.279 0.000 2.113 21 F HA -0.186 4.338 4.527 -0.004 0.000 0.297 21 F C 2.408 178.312 175.800 0.173 0.000 1.103 21 F CA 1.890 60.035 58.000 0.241 0.000 1.248 21 F CB -0.535 38.563 39.000 0.162 0.000 0.999 21 F HN 0.241 nan 8.300 nan 0.000 0.475 22 E N -1.177 119.043 120.200 0.033 0.000 2.072 22 E HA -0.306 4.041 4.350 -0.005 0.000 0.191 22 E C 2.304 178.825 176.600 -0.132 0.000 0.985 22 E CA 1.457 57.773 56.400 -0.139 0.000 0.801 22 E CB -1.565 28.034 29.700 -0.168 0.000 0.750 22 E HN 0.580 nan 8.360 nan 0.000 0.452 23 W N 2.473 123.486 121.300 -0.478 0.000 2.358 23 W HA -0.154 4.502 4.660 -0.006 0.000 0.303 23 W C 1.993 178.554 176.519 0.069 0.000 1.208 23 W CA 1.935 59.118 57.345 -0.270 0.000 1.274 23 W CB -0.409 28.816 29.460 -0.392 0.000 1.138 23 W HN 0.108 nan 8.180 nan 0.000 0.515 24 N N -0.806 117.859 118.700 -0.058 0.000 2.244 24 N HA -0.145 4.592 4.740 -0.005 0.000 0.183 24 N C 1.660 177.000 175.510 -0.284 0.000 1.016 24 N CA 2.334 55.157 53.050 -0.378 0.000 0.866 24 N CB -0.495 37.848 38.487 -0.240 0.000 0.980 24 N HN 0.089 nan 8.380 nan 0.000 0.430 25 T N -0.735 113.779 114.554 -0.067 0.000 2.777 25 T HA -0.150 4.197 4.350 -0.005 0.000 0.266 25 T C 1.516 176.350 174.700 0.224 0.000 1.040 25 T CA 1.240 63.419 62.100 0.132 0.000 1.141 25 T CB -0.617 68.244 68.868 -0.011 0.000 0.868 25 T HN 0.387 nan 8.240 nan 0.000 0.444 26 Y N 2.643 122.979 120.300 0.059 0.000 2.151 26 Y HA -0.222 4.324 4.550 -0.007 0.000 0.284 26 Y C 2.409 178.282 175.900 -0.045 0.000 1.166 26 Y CA 1.348 59.494 58.100 0.076 0.000 1.163 26 Y CB -0.274 38.308 38.460 0.203 0.000 0.974 26 Y HN 0.004 nan 8.280 nan 0.000 0.511 27 R N -0.321 119.931 120.500 -0.414 0.000 2.105 27 R HA -0.160 4.177 4.340 -0.005 0.000 0.239 27 R C 2.205 178.282 176.300 -0.372 0.000 1.135 27 R CA 1.658 57.419 56.100 -0.565 0.000 0.967 27 R CB -0.825 29.063 30.300 -0.686 0.000 0.861 27 R HN 0.339 nan 8.270 nan 0.000 0.442 28 V N 0.588 120.362 119.914 -0.232 0.000 2.261 28 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 28 V C 2.018 177.927 176.094 -0.309 0.000 1.047 28 V CA 1.880 64.036 62.300 -0.239 0.000 1.015 28 V CB -0.542 31.209 31.823 -0.121 0.000 0.642 28 V HN 0.143 nan 8.190 nan 0.000 0.446 29 F N 0.334 120.208 119.950 -0.127 0.000 2.234 29 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 29 F C 2.413 178.125 175.800 -0.146 0.000 1.087 29 F CA 1.909 59.843 58.000 -0.110 0.000 1.340 29 F CB -0.368 38.590 39.000 -0.070 0.000 1.031 29 F HN 0.035 nan 8.300 nan 0.000 0.500 30 K N 0.824 121.125 120.400 -0.166 0.000 2.057 30 K HA -0.234 4.084 4.320 -0.005 0.000 0.207 30 K C 2.202 178.796 176.600 -0.010 0.000 1.049 30 K CA 1.561 57.765 56.287 -0.138 0.000 0.931 30 K CB -0.125 32.077 32.500 -0.496 0.000 0.714 30 K HN 0.117 nan 8.250 nan 0.000 0.440 31 K N 0.568 120.883 120.400 -0.141 0.000 2.155 31 K HA -0.040 4.277 4.320 -0.005 0.000 0.203 31 K C 2.070 178.590 176.600 -0.132 0.000 1.052 31 K CA 0.765 56.973 56.287 -0.131 0.000 0.948 31 K CB 0.032 32.423 32.500 -0.181 0.000 0.728 31 K HN 0.129 nan 8.250 nan 0.000 0.448 32 L N 0.195 121.287 121.223 -0.219 0.000 2.083 32 L HA -0.082 4.255 4.340 -0.005 0.000 0.209 32 L C 1.388 178.227 176.870 -0.053 0.000 1.083 32 L CA 0.920 55.534 54.840 -0.377 0.000 0.752 32 L CB -0.913 40.610 42.059 -0.893 0.000 0.899 32 L HN 0.572 nan 8.230 nan 0.000 0.433 33 G N -1.018 107.880 108.800 0.162 0.000 2.598 33 G HA2 -0.344 3.614 3.960 -0.005 0.000 0.244 33 G HA3 -0.344 3.614 3.960 -0.005 0.000 0.244 33 G C 0.364 175.478 174.900 0.357 0.000 1.302 33 G CA -0.227 44.986 45.100 0.187 0.000 0.903 33 G HN 0.256 nan 8.290 nan 0.000 0.575 34 S N -1.873 113.875 115.700 0.081 0.000 3.521 34 S HA -0.206 4.261 4.470 -0.005 0.000 0.328 34 S C 0.276 175.069 174.600 0.322 0.000 1.165 34 S CA 2.425 60.719 58.200 0.156 0.000 0.941 34 S CB -2.087 61.216 63.200 0.171 0.000 0.951 34 S HN 2.042 nan 8.310 nan 0.000 0.539 35 Y N -0.666 119.810 120.300 0.295 0.000 2.403 35 Y HA 0.748 5.293 4.550 -0.008 0.000 0.323 35 Y C 1.034 176.951 175.900 0.028 0.000 1.226 35 Y CA -1.423 56.740 58.100 0.107 0.000 1.235 35 Y CB 0.715 39.086 38.460 -0.149 0.000 1.248 35 Y HN -0.184 nan 8.280 nan 0.000 0.489 36 K N 0.913 121.413 120.400 0.167 0.000 2.098 36 K HA 0.111 4.428 4.320 -0.005 0.000 0.203 36 K C -0.538 176.164 176.600 0.170 0.000 1.051 36 K CA 0.979 57.330 56.287 0.106 0.000 0.957 36 K CB -0.052 32.473 32.500 0.042 0.000 0.738 36 K HN 0.822 nan 8.250 nan 0.000 0.447 37 N N -0.140 118.642 118.700 0.137 0.000 2.277 37 N HA 0.370 5.107 4.740 -0.005 0.000 0.286 37 N C -2.029 173.375 175.510 -0.176 0.000 1.140 37 N CA -0.617 52.466 53.050 0.054 0.000 0.799 37 N CB 2.399 40.875 38.487 -0.019 0.000 1.596 37 N HN -0.139 nan 8.380 nan 0.000 0.473 38 L N 1.768 122.817 121.223 -0.289 0.000 2.441 38 L HA 0.608 4.945 4.340 -0.005 0.000 0.270 38 L C -1.834 174.899 176.870 -0.229 0.000 0.973 38 L CA -0.648 53.909 54.840 -0.472 0.000 0.842 38 L CB 1.738 43.227 42.059 -0.950 0.000 1.239 38 L HN 0.393 nan 8.230 nan 0.000 0.406 39 V N 6.742 126.529 119.914 -0.212 0.000 2.357 39 V HA 0.490 4.607 4.120 -0.005 0.000 0.281 39 V C -2.256 173.680 176.094 -0.265 0.000 1.015 39 V CA -1.123 61.057 62.300 -0.200 0.000 0.827 39 V CB 1.371 33.098 31.823 -0.161 0.000 1.018 39 V HN 0.658 nan 8.190 nan 0.000 0.432 40 P HA 0.208 nan 4.420 nan 0.000 0.287 40 P C -0.376 176.487 177.300 -0.729 0.000 1.294 40 P CA -0.289 62.336 63.100 -0.791 0.000 0.776 40 P CB 0.904 31.626 31.700 -1.630 0.000 0.889 41 N N 4.232 122.684 118.700 -0.413 0.000 3.303 41 N HA 0.211 4.948 4.740 -0.005 0.000 0.304 41 N C -1.126 174.361 175.510 -0.039 0.000 1.302 41 N CA -0.286 52.644 53.050 -0.200 0.000 1.213 41 N CB -1.213 37.228 38.487 -0.077 0.000 1.481 41 N HN 0.300 nan 8.380 nan 0.000 0.546 42 F N -1.708 118.173 119.950 -0.116 0.000 2.807 42 F HA 0.571 5.097 4.527 -0.001 0.000 0.316 42 F C -1.065 174.662 175.800 -0.121 0.000 1.162 42 F CA -1.272 56.667 58.000 -0.100 0.000 0.910 42 F CB 0.698 39.646 39.000 -0.087 0.000 1.314 42 F HN -0.339 nan 8.300 nan 0.000 0.454 43 K N 1.477 121.963 120.400 0.143 0.000 2.295 43 K HA 0.725 5.042 4.320 -0.005 0.000 0.239 43 K C -1.230 175.411 176.600 0.068 0.000 0.991 43 K CA -0.728 55.577 56.287 0.030 0.000 0.845 43 K CB 2.475 34.972 32.500 -0.005 0.000 1.197 43 K HN 0.738 nan 8.250 nan 0.000 0.441 44 L N 1.390 122.617 121.223 0.007 0.000 2.334 44 L HA 0.305 4.642 4.340 -0.005 0.000 0.273 44 L C 0.486 177.341 176.870 -0.026 0.000 1.013 44 L CA -1.059 53.766 54.840 -0.024 0.000 0.816 44 L CB 1.496 43.550 42.059 -0.007 0.000 1.278 44 L HN 0.703 nan 8.230 nan 0.000 0.431 45 D N -0.525 119.853 120.400 -0.035 0.000 2.440 45 D HA 0.001 4.638 4.640 -0.005 0.000 0.269 45 D C 0.308 176.604 176.300 -0.008 0.000 1.249 45 D CA -0.359 53.627 54.000 -0.023 0.000 1.055 45 D CB 0.561 41.341 40.800 -0.033 0.000 1.104 45 D HN 0.389 nan 8.370 nan 0.000 0.561 46 D N -1.226 119.168 120.400 -0.009 0.000 2.347 46 D HA -0.039 4.599 4.640 -0.005 0.000 0.215 46 D C 1.063 177.372 176.300 0.016 0.000 0.976 46 D CA 0.596 54.597 54.000 0.002 0.000 0.884 46 D CB 0.006 40.804 40.800 -0.004 0.000 0.915 46 D HN 0.225 nan 8.370 nan 0.000 0.526 47 S N -0.738 114.976 115.700 0.023 0.000 2.575 47 S HA 0.246 4.713 4.470 -0.005 0.000 0.215 47 S C 1.570 176.250 174.600 0.134 0.000 0.966 47 S CA 0.452 58.695 58.200 0.073 0.000 0.911 47 S CB 0.718 63.944 63.200 0.042 0.000 0.780 47 S HN 0.426 nan 8.310 nan 0.000 0.514 48 G N 1.276 110.116 108.800 0.067 0.000 2.159 48 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.256 48 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.256 48 G C -0.190 174.615 174.900 -0.159 0.000 0.977 48 G CA -0.093 45.016 45.100 0.015 0.000 0.652 48 G HN 0.568 nan 8.290 nan 0.000 0.531 49 H N 1.867 120.770 119.070 -0.279 0.000 2.610 49 H HA 0.434 4.987 4.556 -0.005 0.000 0.336 49 H C -1.837 173.140 175.328 -0.585 0.000 1.087 49 H CA -0.927 54.822 56.048 -0.499 0.000 1.405 49 H CB 1.119 30.730 29.762 -0.250 0.000 1.460 49 H HN 0.160 nan 8.280 nan 0.000 0.538 50 P HA 0.009 nan 4.420 nan 0.000 0.271 50 P C -0.070 176.974 177.300 -0.426 0.000 1.216 50 P CA -0.169 62.544 63.100 -0.645 0.000 0.771 50 P CB 0.825 31.966 31.700 -0.931 0.000 0.864 51 I N -1.059 119.401 120.570 -0.185 0.000 3.994 51 I HA 0.456 4.623 4.170 -0.005 0.000 0.323 51 I C 0.942 177.036 176.117 -0.038 0.000 1.501 51 I CA -0.311 60.932 61.300 -0.095 0.000 1.112 51 I CB 0.049 38.018 38.000 -0.052 0.000 1.254 51 I HN 0.599 nan 8.210 nan 0.000 0.495 52 G N 2.006 110.792 108.800 -0.024 0.000 2.536 52 G HA2 -0.365 3.592 3.960 -0.005 0.000 0.277 52 G HA3 -0.365 3.592 3.960 -0.005 0.000 0.277 52 G C 0.316 175.259 174.900 0.072 0.000 1.155 52 G CA 0.338 45.457 45.100 0.032 0.000 0.960 52 G HN 0.588 nan 8.290 nan 0.000 0.544 53 N N -0.215 118.510 118.700 0.042 0.000 2.740 53 N HA -0.022 4.715 4.740 -0.005 0.000 0.248 53 N C 0.409 175.942 175.510 0.038 0.000 1.062 53 N CA 1.930 54.998 53.050 0.031 0.000 0.704 53 N CB -1.481 37.015 38.487 0.016 0.000 0.968 53 N HN 1.928 nan 8.380 nan 0.000 0.547 54 A N -0.041 122.812 122.820 0.056 0.000 2.425 54 A HA 0.457 4.774 4.320 -0.005 0.000 0.242 54 A C 0.895 178.491 177.584 0.020 0.000 1.077 54 A CA -0.241 51.827 52.037 0.052 0.000 0.781 54 A CB 0.376 19.422 19.000 0.077 0.000 1.020 54 A HN 0.349 nan 8.150 nan 0.000 0.494 55 I N 2.755 123.324 120.570 -0.002 0.000 2.452 55 I HA 0.140 4.307 4.170 -0.005 0.000 0.287 55 I C -1.893 174.225 176.117 0.002 0.000 1.079 55 I CA -1.459 59.836 61.300 -0.009 0.000 1.387 55 I CB 0.732 38.714 38.000 -0.031 0.000 1.404 55 I HN 0.425 nan 8.210 nan 0.000 0.522 56 P HA 0.045 nan 4.420 nan 0.000 0.266 56 P C 0.771 178.094 177.300 0.039 0.000 1.195 56 P CA 0.461 63.584 63.100 0.038 0.000 0.768 56 P CB 0.595 32.316 31.700 0.035 0.000 0.838 57 G N 0.549 109.404 108.800 0.092 0.000 2.159 57 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.256 57 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.256 57 G C -0.099 174.766 174.900 -0.059 0.000 0.977 57 G CA -0.063 45.115 45.100 0.130 0.000 0.652 57 G HN 0.541 nan 8.290 nan 0.000 0.531 58 V N 2.107 121.869 119.914 -0.253 0.000 2.604 58 V HA 0.546 4.663 4.120 -0.005 0.000 0.305 58 V C 0.613 176.318 176.094 -0.649 0.000 1.043 58 V CA -0.962 61.080 62.300 -0.429 0.000 0.888 58 V CB 1.936 33.651 31.823 -0.180 0.000 0.995 58 V HN 0.503 nan 8.190 nan 0.000 0.429 59 E N 2.707 122.495 120.200 -0.688 0.000 2.459 59 E HA -0.084 4.263 4.350 -0.005 0.000 0.264 59 E C -0.086 176.463 176.600 -0.086 0.000 1.055 59 E CA -0.057 56.183 56.400 -0.267 0.000 0.957 59 E CB 0.700 30.346 29.700 -0.090 0.000 0.952 59 E HN 0.606 nan 8.360 nan 0.000 0.448 60 D N 1.270 121.696 120.400 0.043 0.000 2.123 60 D HA 0.003 4.640 4.640 -0.005 0.000 0.196 60 D C 0.564 176.905 176.300 0.067 0.000 0.992 60 D CA 1.359 55.416 54.000 0.094 0.000 0.833 60 D CB 0.013 40.887 40.800 0.124 0.000 0.954 60 D HN 0.430 nan 8.370 nan 0.000 0.455 61 I N -0.164 120.396 120.570 -0.017 0.000 2.692 61 I HA 0.230 4.397 4.170 -0.005 0.000 0.293 61 I C -1.352 174.657 176.117 -0.180 0.000 1.200 61 I CA -1.024 60.225 61.300 -0.086 0.000 1.036 61 I CB 2.926 40.896 38.000 -0.049 0.000 1.258 61 I HN -0.249 nan 8.210 nan 0.000 0.421 62 L N 7.074 128.163 121.223 -0.223 0.000 2.362 62 L HA 0.758 5.095 4.340 -0.005 0.000 0.275 62 L C -1.420 175.240 176.870 -0.350 0.000 0.998 62 L CA -0.540 54.128 54.840 -0.287 0.000 0.820 62 L CB 1.840 43.753 42.059 -0.244 0.000 1.270 62 L HN 0.437 nan 8.230 nan 0.000 0.415 63 V N 5.385 125.033 119.914 -0.443 0.000 2.409 63 V HA 0.537 4.654 4.120 -0.005 0.000 0.291 63 V C -0.687 175.049 176.094 -0.597 0.000 1.020 63 V CA -0.254 61.707 62.300 -0.565 0.000 0.848 63 V CB 1.745 33.165 31.823 -0.671 0.000 0.990 63 V HN 0.904 nan 8.190 nan 0.000 0.430 64 E N 6.213 126.116 120.200 -0.494 0.000 2.113 64 E HA 0.412 4.759 4.350 -0.005 0.000 0.273 64 E C -1.524 174.832 176.600 -0.407 0.000 0.924 64 E CA -0.308 55.881 56.400 -0.352 0.000 0.764 64 E CB 1.617 31.244 29.700 -0.121 0.000 1.104 64 E HN 0.694 nan 8.360 nan 0.000 0.406 65 Y N 0.754 120.917 120.300 -0.228 0.000 2.565 65 Y HA 0.082 4.630 4.550 -0.003 0.000 0.325 65 Y C 1.803 177.627 175.900 -0.127 0.000 1.221 65 Y CA -0.683 57.305 58.100 -0.187 0.000 1.316 65 Y CB 0.535 38.750 38.460 -0.409 0.000 1.404 65 Y HN 0.553 nan 8.280 nan 0.000 0.527 66 E N -0.485 119.772 120.200 0.095 0.000 2.058 66 E HA -0.234 4.113 4.350 -0.005 0.000 0.194 66 E C 0.936 177.421 176.600 -0.192 0.000 0.997 66 E CA 1.844 58.166 56.400 -0.130 0.000 0.801 66 E CB -0.039 29.491 29.700 -0.282 0.000 0.746 66 E HN 0.629 nan 8.360 nan 0.000 0.450 67 H N -2.013 117.236 119.070 0.298 0.000 2.652 67 H HA 0.193 4.748 4.556 -0.003 0.000 0.274 67 H C -0.355 175.262 175.328 0.483 0.000 1.021 67 H CA 0.565 56.815 56.048 0.338 0.000 1.187 67 H CB 0.391 30.337 29.762 0.307 0.000 1.505 67 H HN 0.140 nan 8.280 nan 0.000 0.530 68 F N -1.801 118.336 119.950 0.313 0.000 2.807 68 F HA 0.610 5.135 4.527 -0.003 0.000 0.316 68 F C -1.453 174.546 175.800 0.331 0.000 1.162 68 F CA -1.123 57.068 58.000 0.319 0.000 0.910 68 F CB 1.117 40.348 39.000 0.386 0.000 1.314 68 F HN -0.336 nan 8.300 nan 0.000 0.454 69 S N 1.178 116.983 115.700 0.175 0.000 2.600 69 S HA 0.821 5.288 4.470 -0.005 0.000 0.300 69 S C -1.048 173.608 174.600 0.092 0.000 1.087 69 S CA -0.807 57.348 58.200 -0.074 0.000 0.965 69 S CB 1.920 65.040 63.200 -0.134 0.000 1.089 69 S HN 0.585 nan 8.310 nan 0.000 0.496 70 I N 2.127 122.661 120.570 -0.060 0.000 2.447 70 I HA 0.344 4.511 4.170 -0.005 0.000 0.287 70 I C -1.476 174.534 176.117 -0.179 0.000 1.023 70 I CA -0.745 60.579 61.300 0.040 0.000 1.083 70 I CB 1.437 39.525 38.000 0.146 0.000 1.245 70 I HN 0.270 nan 8.210 nan 0.000 0.434 71 L N 7.294 128.442 121.223 -0.126 0.000 2.276 71 L HA 0.450 4.787 4.340 -0.005 0.000 0.286 71 L C -0.352 176.480 176.870 -0.062 0.000 1.061 71 L CA 0.073 54.828 54.840 -0.143 0.000 0.807 71 L CB 0.937 42.946 42.059 -0.084 0.000 1.177 71 L HN 0.402 nan 8.230 nan 0.000 0.429 72 I N 3.556 124.056 120.570 -0.117 0.000 2.362 72 I HA 0.350 4.518 4.170 -0.005 0.000 0.289 72 I C -0.263 175.845 176.117 -0.014 0.000 0.994 72 I CA -0.326 60.913 61.300 -0.103 0.000 1.158 72 I CB 1.232 39.078 38.000 -0.257 0.000 1.315 72 I HN 0.455 nan 8.210 nan 0.000 0.451 73 E N 5.579 125.808 120.200 0.048 0.000 2.165 73 E HA 0.429 4.776 4.350 -0.005 0.000 0.266 73 E C -1.408 175.143 176.600 -0.082 0.000 0.889 73 E CA -0.495 55.980 56.400 0.124 0.000 0.756 73 E CB 2.216 32.135 29.700 0.365 0.000 1.131 73 E HN 0.472 nan 8.360 nan 0.000 0.411 74 C N 1.847 121.107 119.300 -0.067 0.000 2.379 74 C HA 0.693 5.150 4.460 -0.005 0.000 0.323 74 C C 0.351 175.383 174.990 0.070 0.000 1.262 74 C CA -0.535 58.401 59.018 -0.136 0.000 1.581 74 C CB 1.083 28.727 27.740 -0.160 0.000 2.221 74 C HN 0.641 nan 8.230 nan 0.000 0.497 75 S N 1.852 117.592 115.700 0.066 0.000 2.546 75 S HA 0.535 5.002 4.470 -0.005 0.000 0.272 75 S C -0.009 174.582 174.600 -0.015 0.000 1.140 75 S CA -0.556 57.712 58.200 0.114 0.000 0.920 75 S CB 0.837 64.140 63.200 0.173 0.000 1.083 75 S HN 0.686 nan 8.310 nan 0.000 0.476 76 L N 2.804 123.955 121.223 -0.119 0.000 2.591 76 L HA 0.184 4.521 4.340 -0.005 0.000 0.228 76 L C 0.701 177.496 176.870 -0.126 0.000 1.133 76 L CA 0.269 54.939 54.840 -0.283 0.000 0.880 76 L CB -0.128 41.736 42.059 -0.325 0.000 1.033 76 L HN 0.569 nan 8.230 nan 0.000 0.450 77 T N 2.619 117.155 114.554 -0.030 0.000 2.901 77 T HA 0.358 4.705 4.350 -0.005 0.000 0.301 77 T C 0.104 174.767 174.700 -0.062 0.000 1.012 77 T CA 0.065 62.154 62.100 -0.018 0.000 1.135 77 T CB 0.748 69.643 68.868 0.044 0.000 0.936 77 T HN 0.148 nan 8.240 nan 0.000 0.539 78 I N -0.766 119.755 120.570 -0.081 0.000 2.957 78 I HA 0.890 5.057 4.170 -0.005 0.000 0.310 78 I C 0.621 176.678 176.117 -0.099 0.000 1.063 78 I CA -0.855 60.397 61.300 -0.081 0.000 1.033 78 I CB 1.569 39.531 38.000 -0.064 0.000 1.230 78 I HN 0.838 nan 8.210 nan 0.000 0.447 79 G N 2.223 110.977 108.800 -0.077 0.000 2.642 79 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.231 79 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.231 79 G C 0.420 175.262 174.900 -0.095 0.000 1.338 79 G CA 0.632 45.689 45.100 -0.071 0.000 0.883 79 G HN 1.123 nan 8.290 nan 0.000 0.570 80 E N 0.134 120.279 120.200 -0.092 0.000 2.171 80 E HA -0.197 4.150 4.350 -0.005 0.000 0.197 80 E C 2.344 178.824 176.600 -0.200 0.000 0.997 80 E CA 1.741 58.078 56.400 -0.105 0.000 0.810 80 E CB -0.206 29.443 29.700 -0.085 0.000 0.738 80 E HN 0.527 nan 8.360 nan 0.000 0.467 81 K N 0.203 120.418 120.400 -0.309 0.000 2.280 81 K HA -0.191 4.126 4.320 -0.005 0.000 0.202 81 K C 2.223 178.485 176.600 -0.564 0.000 1.047 81 K CA 1.217 57.110 56.287 -0.656 0.000 0.942 81 K CB -0.085 31.935 32.500 -0.801 0.000 0.739 81 K HN 0.201 nan 8.250 nan 0.000 0.457 82 Q N 0.846 120.464 119.800 -0.303 0.000 2.050 82 Q HA -0.190 4.148 4.340 -0.005 0.000 0.202 82 Q C 2.117 178.004 176.000 -0.188 0.000 0.980 82 Q CA 1.227 56.874 55.803 -0.260 0.000 0.840 82 Q CB -0.039 28.518 28.738 -0.302 0.000 0.898 82 Q HN 0.246 nan 8.270 nan 0.000 0.424 83 L N 1.358 122.542 121.223 -0.065 0.000 1.989 83 L HA -0.207 4.130 4.340 -0.005 0.000 0.211 83 L C 1.547 178.385 176.870 -0.054 0.000 1.071 83 L CA 2.222 57.084 54.840 0.037 0.000 0.749 83 L CB -0.619 41.438 42.059 -0.004 0.000 0.890 83 L HN 0.208 nan 8.230 nan 0.000 0.431 84 D N -1.291 119.044 120.400 -0.107 0.000 2.144 84 D HA -0.204 4.433 4.640 -0.005 0.000 0.199 84 D C 2.037 178.446 176.300 0.181 0.000 0.984 84 D CA 1.538 55.523 54.000 -0.024 0.000 0.834 84 D CB -0.251 40.506 40.800 -0.071 0.000 0.955 84 D HN 0.414 nan 8.370 nan 0.000 0.465 85 Y N 0.580 120.868 120.300 -0.020 0.000 2.448 85 Y HA 0.131 4.678 4.550 -0.005 0.000 0.289 85 Y C 2.023 177.936 175.900 0.022 0.000 1.114 85 Y CA 0.387 58.487 58.100 0.001 0.000 1.235 85 Y CB 0.130 38.594 38.460 0.007 0.000 1.045 85 Y HN -0.026 nan 8.280 nan 0.000 0.554 86 E N -1.464 118.837 120.200 0.168 0.000 2.453 86 E HA 0.162 4.509 4.350 -0.005 0.000 0.211 86 E C 2.302 179.023 176.600 0.202 0.000 0.897 86 E CA 0.661 57.164 56.400 0.172 0.000 1.063 86 E CB -0.261 29.517 29.700 0.130 0.000 1.080 86 E HN 0.351 nan 8.360 nan 0.000 0.512 87 G N 2.344 111.243 108.800 0.165 0.000 2.491 87 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.218 87 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.218 87 G C 1.228 176.162 174.900 0.057 0.000 1.180 87 G CA 1.272 46.404 45.100 0.052 0.000 0.774 87 G HN 0.110 nan 8.290 nan 0.000 0.562 88 D N 0.429 120.823 120.400 -0.010 0.000 2.117 88 D HA -0.089 4.548 4.640 -0.005 0.000 0.198 88 D C 3.044 179.333 176.300 -0.018 0.000 0.982 88 D CA 1.577 55.601 54.000 0.039 0.000 0.828 88 D CB -0.402 40.400 40.800 0.003 0.000 0.967 88 D HN 0.444 nan 8.370 nan 0.000 0.464 89 S N 0.008 115.666 115.700 -0.069 0.000 2.383 89 S HA -0.099 4.369 4.470 -0.005 0.000 0.227 89 S C 2.248 176.563 174.600 -0.476 0.000 1.026 89 S CA 0.741 58.760 58.200 -0.302 0.000 0.981 89 S CB -0.683 62.394 63.200 -0.204 0.000 0.818 89 S HN 0.069 nan 8.310 nan 0.000 0.472 90 V N 1.724 121.581 119.914 -0.096 0.000 2.287 90 V HA -0.145 3.972 4.120 -0.005 0.000 0.248 90 V C 2.688 178.802 176.094 0.034 0.000 1.053 90 V CA 1.835 64.166 62.300 0.052 0.000 1.027 90 V CB -0.730 31.230 31.823 0.228 0.000 0.646 90 V HN 0.476 nan 8.190 nan 0.000 0.447 91 V N -0.253 119.680 119.914 0.031 0.000 2.379 91 V HA -0.223 3.895 4.120 -0.005 0.000 0.245 91 V C 2.530 178.645 176.094 0.035 0.000 1.044 91 V CA 2.264 64.587 62.300 0.038 0.000 1.036 91 V CB -0.756 31.078 31.823 0.018 0.000 0.664 91 V HN 0.492 nan 8.190 nan 0.000 0.453 92 R N -0.477 120.018 120.500 -0.008 0.000 2.091 92 R HA -0.201 4.136 4.340 -0.005 0.000 0.238 92 R C 2.299 178.673 176.300 0.123 0.000 1.136 92 R CA 2.134 58.251 56.100 0.028 0.000 0.959 92 R CB -0.389 29.911 30.300 -0.000 0.000 0.856 92 R HN 0.685 nan 8.270 nan 0.000 0.437 93 H N -0.516 118.613 119.070 0.097 0.000 2.353 93 H HA -0.148 4.406 4.556 -0.004 0.000 0.300 93 H C 2.008 177.406 175.328 0.118 0.000 1.090 93 H CA 1.089 57.197 56.048 0.100 0.000 1.327 93 H CB 0.069 29.888 29.762 0.095 0.000 1.383 93 H HN 0.150 nan 8.280 nan 0.000 0.508 94 L N 1.246 122.605 121.223 0.228 0.000 2.056 94 L HA -0.174 4.163 4.340 -0.005 0.000 0.207 94 L C 2.154 179.127 176.870 0.170 0.000 1.078 94 L CA 1.527 56.477 54.840 0.183 0.000 0.749 94 L CB -0.518 41.623 42.059 0.137 0.000 0.901 94 L HN 0.224 nan 8.230 nan 0.000 0.433 95 Q N -0.751 119.126 119.800 0.129 0.000 2.061 95 Q HA -0.224 4.113 4.340 -0.005 0.000 0.204 95 Q C 2.085 178.147 176.000 0.102 0.000 0.984 95 Q CA 1.819 57.681 55.803 0.097 0.000 0.846 95 Q CB -0.173 28.608 28.738 0.072 0.000 0.902 95 Q HN 0.523 nan 8.270 nan 0.000 0.421 96 E N -0.029 120.248 120.200 0.128 0.000 2.051 96 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 96 E C 1.771 178.434 176.600 0.105 0.000 0.991 96 E CA 1.071 57.536 56.400 0.109 0.000 0.799 96 E CB -0.350 29.428 29.700 0.130 0.000 0.748 96 E HN 0.430 nan 8.360 nan 0.000 0.449 97 Y N 1.935 122.262 120.300 0.044 0.000 2.181 97 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 97 Y C 2.008 177.919 175.900 0.018 0.000 1.146 97 Y CA 1.490 59.605 58.100 0.025 0.000 1.164 97 Y CB 0.156 38.632 38.460 0.028 0.000 0.982 97 Y HN -0.142 nan 8.280 nan 0.000 0.515 98 K N 0.739 121.221 120.400 0.136 0.000 2.360 98 K HA -0.138 4.179 4.320 -0.005 0.000 0.201 98 K C 1.694 178.277 176.600 -0.028 0.000 1.046 98 K CA 1.047 57.368 56.287 0.057 0.000 0.945 98 K CB -0.232 32.314 32.500 0.077 0.000 0.750 98 K HN 0.443 nan 8.250 nan 0.000 0.464 99 K N 0.892 121.269 120.400 -0.038 0.000 2.281 99 K HA -0.143 4.174 4.320 -0.005 0.000 0.203 99 K C 1.697 178.242 176.600 -0.091 0.000 1.046 99 K CA 1.200 57.458 56.287 -0.050 0.000 0.938 99 K CB -0.012 32.467 32.500 -0.035 0.000 0.737 99 K HN 0.142 nan 8.250 nan 0.000 0.458 100 K N -0.654 119.640 120.400 -0.177 0.000 2.366 100 K HA -0.003 4.314 4.320 -0.005 0.000 0.198 100 K C 1.046 177.570 176.600 -0.127 0.000 1.044 100 K CA 0.658 56.823 56.287 -0.203 0.000 0.973 100 K CB 0.278 32.541 32.500 -0.395 0.000 0.767 100 K HN 0.319 nan 8.250 nan 0.000 0.475 101 G N 1.627 110.374 108.800 -0.088 0.000 2.136 101 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.242 101 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.242 101 G C 0.009 174.907 174.900 -0.002 0.000 0.989 101 G CA -0.158 44.923 45.100 -0.032 0.000 0.682 101 G HN 0.217 nan 8.290 nan 0.000 0.522 102 I N 0.654 121.220 120.570 -0.006 0.000 2.392 102 I HA 0.301 4.468 4.170 -0.005 0.000 0.295 102 I C 0.810 177.016 176.117 0.148 0.000 0.985 102 I CA -0.802 60.548 61.300 0.083 0.000 1.221 102 I CB 1.579 39.635 38.000 0.093 0.000 1.366 102 I HN 0.205 nan 8.210 nan 0.000 0.467 103 E N 5.116 125.418 120.200 0.170 0.000 2.480 103 E HA 0.351 4.698 4.350 -0.005 0.000 0.258 103 E C -0.888 175.816 176.600 0.173 0.000 0.984 103 E CA -0.102 56.384 56.400 0.143 0.000 0.930 103 E CB 0.609 30.441 29.700 0.219 0.000 0.936 103 E HN 0.710 nan 8.360 nan 0.000 0.466 104 A N 4.644 127.412 122.820 -0.086 0.000 2.574 104 A HA 0.567 4.884 4.320 -0.005 0.000 0.297 104 A C -2.006 175.298 177.584 -0.465 0.000 1.062 104 A CA -0.637 51.365 52.037 -0.058 0.000 0.686 104 A CB 0.928 20.006 19.000 0.130 0.000 1.285 104 A HN 0.583 nan 8.150 nan 0.000 0.403 105 Y N -0.153 120.279 120.300 0.219 0.000 2.499 105 Y HA 0.639 5.186 4.550 -0.004 0.000 0.347 105 Y C 0.583 176.575 175.900 0.154 0.000 0.987 105 Y CA -0.523 57.696 58.100 0.198 0.000 1.044 105 Y CB 2.604 41.209 38.460 0.241 0.000 1.245 105 Y HN 0.562 nan 8.280 nan 0.000 0.461 106 T N 3.882 118.612 114.554 0.293 0.000 2.799 106 T HA 0.424 4.771 4.350 -0.005 0.000 0.286 106 T C -0.904 173.968 174.700 0.287 0.000 0.973 106 T CA -0.562 61.684 62.100 0.242 0.000 1.035 106 T CB 0.468 69.474 68.868 0.231 0.000 0.932 106 T HN 0.469 nan 8.240 nan 0.000 0.469 107 L N 4.845 126.202 121.223 0.224 0.000 2.276 107 L HA 0.598 4.935 4.340 -0.005 0.000 0.286 107 L C -1.108 175.876 176.870 0.190 0.000 1.024 107 L CA -0.909 54.055 54.840 0.207 0.000 0.826 107 L CB 0.273 42.427 42.059 0.158 0.000 1.211 107 L HN 0.604 nan 8.230 nan 0.000 0.422 108 F N 6.309 126.337 119.950 0.130 0.000 2.410 108 F HA 0.503 5.026 4.527 -0.006 0.000 0.349 108 F C -1.076 174.754 175.800 0.050 0.000 1.117 108 F CA -0.620 57.462 58.000 0.136 0.000 1.104 108 F CB 1.402 40.583 39.000 0.302 0.000 1.122 108 F HN 0.392 nan 8.300 nan 0.000 0.483 109 L N 6.706 127.482 121.223 -0.746 0.000 2.325 109 L HA 0.846 5.183 4.340 -0.005 0.000 0.281 109 L C -0.426 176.078 176.870 -0.609 0.000 1.004 109 L CA -0.050 54.464 54.840 -0.544 0.000 0.823 109 L CB 1.218 42.955 42.059 -0.538 0.000 1.236 109 L HN 0.737 nan 8.230 nan 0.000 0.415 110 G N 3.167 111.798 108.800 -0.282 0.000 2.733 110 G HA2 0.341 4.298 3.960 -0.005 0.000 0.288 110 G HA3 0.341 4.298 3.960 -0.005 0.000 0.288 110 G C -0.133 174.754 174.900 -0.022 0.000 1.373 110 G CA -0.542 44.489 45.100 -0.116 0.000 0.895 110 G HN 0.552 nan 8.290 nan 0.000 0.479 111 K N -0.802 119.545 120.400 -0.089 0.000 2.103 111 K HA 0.105 4.422 4.320 -0.005 0.000 0.204 111 K C 0.799 177.375 176.600 -0.039 0.000 1.052 111 K CA 1.081 57.314 56.287 -0.090 0.000 0.945 111 K CB 0.120 32.535 32.500 -0.142 0.000 0.722 111 K HN 0.273 nan 8.250 nan 0.000 0.443 112 S N -0.053 115.636 115.700 -0.019 0.000 2.541 112 S HA 0.403 4.871 4.470 -0.005 0.000 0.271 112 S C -1.573 173.050 174.600 0.038 0.000 1.133 112 S CA -0.893 57.310 58.200 0.004 0.000 0.876 112 S CB 1.005 64.198 63.200 -0.012 0.000 1.105 112 S HN -0.013 nan 8.310 nan 0.000 0.470 113 I N 3.660 124.264 120.570 0.057 0.000 2.321 113 I HA 0.315 4.483 4.170 -0.005 0.000 0.291 113 I C 0.257 176.421 176.117 0.078 0.000 0.998 113 I CA -0.537 60.821 61.300 0.098 0.000 1.227 113 I CB 0.840 38.906 38.000 0.111 0.000 1.368 113 I HN 0.749 nan 8.210 nan 0.000 0.466 114 D N 4.298 124.744 120.400 0.076 0.000 2.350 114 D HA 0.111 4.748 4.640 -0.005 0.000 0.249 114 D C 1.016 177.399 176.300 0.138 0.000 1.119 114 D CA -0.351 53.695 54.000 0.077 0.000 0.886 114 D CB 1.284 42.105 40.800 0.036 0.000 1.195 114 D HN 0.349 nan 8.370 nan 0.000 0.437 115 L N 3.351 124.636 121.223 0.103 0.000 2.083 115 L HA -0.115 4.222 4.340 -0.005 0.000 0.209 115 L C 2.287 179.238 176.870 0.134 0.000 1.083 115 L CA 2.072 56.983 54.840 0.119 0.000 0.752 115 L CB -0.887 41.229 42.059 0.096 0.000 0.899 115 L HN 0.700 nan 8.230 nan 0.000 0.433 116 S N -1.443 114.324 115.700 0.111 0.000 2.383 116 S HA -0.254 4.213 4.470 -0.005 0.000 0.227 116 S C 2.123 176.797 174.600 0.123 0.000 1.026 116 S CA 1.151 59.409 58.200 0.098 0.000 0.981 116 S CB -1.201 62.031 63.200 0.054 0.000 0.818 116 S HN 0.414 nan 8.310 nan 0.000 0.472 117 F N 3.096 123.036 119.950 -0.017 0.000 2.102 117 F HA 0.069 4.592 4.527 -0.006 0.000 0.298 117 F C 2.548 178.377 175.800 0.048 0.000 1.105 117 F CA 1.020 58.995 58.000 -0.042 0.000 1.239 117 F CB -0.973 37.940 39.000 -0.146 0.000 0.991 117 F HN 0.299 nan 8.300 nan 0.000 0.474 118 A N 0.632 123.516 122.820 0.106 0.000 1.933 118 A HA -0.192 4.125 4.320 -0.005 0.000 0.218 118 A C 2.329 180.048 177.584 0.225 0.000 1.175 118 A CA 1.720 53.830 52.037 0.121 0.000 0.628 118 A CB -0.735 18.366 19.000 0.168 0.000 0.814 118 A HN 0.475 nan 8.150 nan 0.000 0.444 119 R N -1.788 118.824 120.500 0.187 0.000 2.081 119 R HA -0.170 4.167 4.340 -0.005 0.000 0.235 119 R C 2.252 178.589 176.300 0.061 0.000 1.131 119 R CA 1.682 57.900 56.100 0.196 0.000 0.960 119 R CB -0.539 29.873 30.300 0.186 0.000 0.856 119 R HN 0.789 nan 8.270 nan 0.000 0.436 120 H N 1.275 120.273 119.070 -0.120 0.000 2.293 120 H HA -0.085 4.468 4.556 -0.005 0.000 0.300 120 H C 1.907 177.137 175.328 -0.164 0.000 1.082 120 H CA 2.155 58.082 56.048 -0.201 0.000 1.308 120 H CB -0.103 29.508 29.762 -0.252 0.000 1.375 120 H HN 0.276 nan 8.280 nan 0.000 0.495 121 I N -2.293 118.152 120.570 -0.210 0.000 3.111 121 I HA 0.176 4.343 4.170 -0.005 0.000 0.272 121 I C 2.029 178.165 176.117 0.032 0.000 1.268 121 I CA 1.076 62.274 61.300 -0.171 0.000 1.467 121 I CB -0.055 37.758 38.000 -0.311 0.000 1.087 121 I HN 0.232 nan 8.210 nan 0.000 0.467 122 G N 0.317 109.176 108.800 0.099 0.000 3.088 122 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.212 122 G HA3 -0.062 3.895 3.960 -0.005 0.000 0.212 122 G C 1.135 176.045 174.900 0.017 0.000 1.173 122 G CA -0.265 44.828 45.100 -0.011 0.000 0.779 122 G HN 0.437 nan 8.290 nan 0.000 0.540 123 F N 2.508 122.398 119.950 -0.100 0.000 2.134 123 F HA 0.010 4.534 4.527 -0.006 0.000 0.299 123 F C 0.978 176.757 175.800 -0.035 0.000 1.097 123 F CA 1.130 59.090 58.000 -0.068 0.000 1.264 123 F CB 0.216 39.065 39.000 -0.253 0.000 1.001 123 F HN 0.284 nan 8.300 nan 0.000 0.479 124 N N -0.404 118.235 118.700 -0.101 0.000 2.640 124 N HA 0.168 4.905 4.740 -0.005 0.000 0.262 124 N C -0.194 175.268 175.510 -0.080 0.000 1.174 124 N CA -0.499 52.447 53.050 -0.173 0.000 0.791 124 N CB 1.181 39.605 38.487 -0.106 0.000 1.279 124 N HN 0.148 nan 8.380 nan 0.000 0.535 125 K N 0.442 120.770 120.400 -0.120 0.000 2.432 125 K HA -0.020 4.297 4.320 -0.005 0.000 0.196 125 K C 1.021 177.602 176.600 -0.031 0.000 1.038 125 K CA 0.614 56.855 56.287 -0.076 0.000 0.986 125 K CB 0.307 32.713 32.500 -0.156 0.000 0.782 125 K HN 0.456 nan 8.250 nan 0.000 0.485 126 E N 0.459 120.627 120.200 -0.052 0.000 2.021 126 E HA -0.103 4.244 4.350 -0.005 0.000 0.189 126 E C 2.106 178.698 176.600 -0.013 0.000 0.980 126 E CA 1.618 58.001 56.400 -0.029 0.000 0.803 126 E CB -0.141 29.531 29.700 -0.047 0.000 0.766 126 E HN 0.263 nan 8.360 nan 0.000 0.449 127 S N -0.100 115.592 115.700 -0.013 0.000 2.486 127 S HA 0.059 4.526 4.470 -0.005 0.000 0.220 127 S C 0.806 175.415 174.600 0.016 0.000 1.011 127 S CA 0.077 58.278 58.200 0.003 0.000 0.921 127 S CB 0.069 63.276 63.200 0.011 0.000 0.785 127 S HN 0.061 nan 8.310 nan 0.000 0.517 128 E N 2.557 122.773 120.200 0.026 0.000 3.898 128 E HA 0.295 4.642 4.350 -0.005 0.000 0.219 128 E C -2.931 173.711 176.600 0.070 0.000 1.207 128 E CA -1.946 54.484 56.400 0.049 0.000 1.240 128 E CB 1.302 31.036 29.700 0.056 0.000 1.239 128 E HN 0.416 nan 8.360 nan 0.000 0.422 129 P HA 0.067 nan 4.420 nan 0.000 0.281 129 P C -0.379 177.081 177.300 0.268 0.000 1.286 129 P CA -0.077 63.133 63.100 0.183 0.000 0.772 129 P CB 1.223 33.087 31.700 0.273 0.000 0.862 130 V N 5.827 125.914 119.914 0.287 0.000 2.487 130 V HA 0.325 4.442 4.120 -0.005 0.000 0.298 130 V C 0.202 176.567 176.094 0.452 0.000 1.028 130 V CA -0.681 61.818 62.300 0.330 0.000 0.860 130 V CB 1.990 33.959 31.823 0.243 0.000 0.991 130 V HN 0.362 nan 8.190 nan 0.000 0.427 131 I N 7.377 128.188 120.570 0.402 0.000 2.330 131 I HA 0.434 4.601 4.170 -0.005 0.000 0.289 131 I C -2.415 173.870 176.117 0.279 0.000 1.001 131 I CA -3.072 58.447 61.300 0.365 0.000 1.193 131 I CB 1.600 39.784 38.000 0.306 0.000 1.345 131 I HN 0.398 nan 8.210 nan 0.000 0.461 132 P HA 0.487 nan 4.420 nan 0.000 0.296 132 P C -1.040 176.328 177.300 0.112 0.000 1.306 132 P CA -0.449 62.792 63.100 0.234 0.000 0.818 132 P CB 1.729 33.522 31.700 0.154 0.000 0.969 133 L N 2.459 123.766 121.223 0.139 0.000 2.381 133 L HA 0.483 4.820 4.340 -0.005 0.000 0.268 133 L C 1.145 178.044 176.870 0.048 0.000 0.997 133 L CA -0.787 54.099 54.840 0.075 0.000 0.818 133 L CB 2.408 44.523 42.059 0.094 0.000 1.310 133 L HN 0.358 nan 8.230 nan 0.000 0.416 134 T N -1.527 113.051 114.554 0.040 0.000 2.828 134 T HA 0.214 4.561 4.350 -0.005 0.000 0.290 134 T C 1.273 175.980 174.700 0.012 0.000 1.019 134 T CA -0.756 61.355 62.100 0.018 0.000 1.031 134 T CB 1.447 70.321 68.868 0.010 0.000 1.001 134 T HN 0.249 nan 8.240 nan 0.000 0.531 135 V N 1.291 121.191 119.914 -0.023 0.000 2.332 135 V HA -0.161 3.956 4.120 -0.005 0.000 0.248 135 V C 2.488 178.557 176.094 -0.042 0.000 1.055 135 V CA 2.123 64.369 62.300 -0.091 0.000 1.038 135 V CB -0.811 30.911 31.823 -0.167 0.000 0.651 135 V HN 0.871 nan 8.190 nan 0.000 0.450 136 D N -0.454 119.932 120.400 -0.023 0.000 2.144 136 D HA -0.168 4.469 4.640 -0.005 0.000 0.200 136 D C 2.339 178.637 176.300 -0.003 0.000 0.978 136 D CA 1.169 55.159 54.000 -0.016 0.000 0.833 136 D CB -0.176 40.614 40.800 -0.016 0.000 0.961 136 D HN 0.545 nan 8.370 nan 0.000 0.470 137 Q N -0.585 119.228 119.800 0.021 0.000 2.079 137 Q HA -0.118 4.219 4.340 -0.005 0.000 0.200 137 Q C 2.002 178.051 176.000 0.082 0.000 0.974 137 Q CA 0.739 56.564 55.803 0.036 0.000 0.840 137 Q CB -0.174 28.592 28.738 0.046 0.000 0.898 137 Q HN 0.227 nan 8.270 nan 0.000 0.430 138 F N 1.762 121.672 119.950 -0.067 0.000 2.134 138 F HA -0.142 4.382 4.527 -0.005 0.000 0.299 138 F C 1.736 177.493 175.800 -0.071 0.000 1.097 138 F CA 1.391 59.352 58.000 -0.066 0.000 1.264 138 F CB 0.025 38.966 39.000 -0.099 0.000 1.001 138 F HN -0.143 nan 8.300 nan 0.000 0.479 139 K N 0.210 120.528 120.400 -0.136 0.000 2.057 139 K HA -0.188 4.129 4.320 -0.005 0.000 0.207 139 K C 2.175 178.665 176.600 -0.183 0.000 1.049 139 K CA 1.590 57.757 56.287 -0.200 0.000 0.931 139 K CB -0.238 32.221 32.500 -0.069 0.000 0.714 139 K HN 0.231 nan 8.250 nan 0.000 0.440 140 K N 0.765 121.098 120.400 -0.111 0.000 2.032 140 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 140 K C 2.174 178.705 176.600 -0.115 0.000 1.048 140 K CA 1.134 57.364 56.287 -0.095 0.000 0.927 140 K CB -0.283 32.177 32.500 -0.066 0.000 0.712 140 K HN 0.032 nan 8.250 nan 0.000 0.441 141 L N 1.136 122.288 121.223 -0.118 0.000 2.012 141 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 141 L C 2.053 178.808 176.870 -0.191 0.000 1.073 141 L CA 1.556 56.331 54.840 -0.109 0.000 0.748 141 L CB -0.459 41.583 42.059 -0.029 0.000 0.891 141 L HN -0.094 nan 8.230 nan 0.000 0.431 142 V N -0.701 118.999 119.914 -0.357 0.000 2.343 142 V HA -0.278 3.839 4.120 -0.005 0.000 0.247 142 V C 2.443 178.392 176.094 -0.243 0.000 1.051 142 V CA 2.191 64.254 62.300 -0.396 0.000 1.036 142 V CB -1.098 30.365 31.823 -0.599 0.000 0.654 142 V HN 0.563 nan 8.190 nan 0.000 0.451 143 T N -0.649 113.788 114.554 -0.195 0.000 2.821 143 T HA -0.222 4.125 4.350 -0.005 0.000 0.267 143 T C 1.920 176.563 174.700 -0.095 0.000 1.046 143 T CA 1.421 63.443 62.100 -0.129 0.000 1.139 143 T CB -0.222 68.584 68.868 -0.104 0.000 0.871 143 T HN 0.533 nan 8.240 nan 0.000 0.454 144 Q N 0.099 119.845 119.800 -0.090 0.000 2.084 144 Q HA -0.026 4.311 4.340 -0.005 0.000 0.202 144 Q C 2.196 178.169 176.000 -0.045 0.000 0.978 144 Q CA 0.900 56.667 55.803 -0.060 0.000 0.844 144 Q CB -0.248 28.458 28.738 -0.053 0.000 0.898 144 Q HN 0.270 nan 8.270 nan 0.000 0.426 145 L N 0.540 121.731 121.223 -0.053 0.000 2.046 145 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 145 L C 1.772 178.630 176.870 -0.020 0.000 1.077 145 L CA 1.879 56.709 54.840 -0.016 0.000 0.747 145 L CB -0.247 41.802 42.059 -0.017 0.000 0.896 145 L HN 0.087 nan 8.230 nan 0.000 0.432 146 K N -1.795 118.565 120.400 -0.066 0.000 2.425 146 K HA 0.281 4.598 4.320 -0.005 0.000 0.201 146 K C 1.834 178.402 176.600 -0.052 0.000 1.128 146 K CA 0.754 57.002 56.287 -0.064 0.000 1.000 146 K CB -0.036 32.393 32.500 -0.118 0.000 0.961 146 K HN 0.230 nan 8.250 nan 0.000 0.555 147 G N 2.567 111.334 108.800 -0.056 0.000 2.448 147 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.219 147 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.219 147 G C 0.857 175.739 174.900 -0.030 0.000 1.127 147 G CA 1.169 46.241 45.100 -0.047 0.000 0.766 147 G HN 0.356 nan 8.290 nan 0.000 0.552 148 D N -1.159 119.229 120.400 -0.021 0.000 2.368 148 D HA 0.238 4.875 4.640 -0.005 0.000 0.218 148 D C 1.558 177.857 176.300 -0.002 0.000 1.112 148 D CA 0.310 54.303 54.000 -0.011 0.000 0.834 148 D CB -0.397 40.398 40.800 -0.009 0.000 0.953 148 D HN 0.432 nan 8.370 nan 0.000 0.505 149 G N 0.713 109.512 108.800 -0.001 0.000 2.157 149 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.248 149 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.248 149 G C 0.001 174.921 174.900 0.034 0.000 0.979 149 G CA 0.097 45.204 45.100 0.012 0.000 0.650 149 G HN 0.523 nan 8.290 nan 0.000 0.529 150 E N 0.890 121.111 120.200 0.036 0.000 2.415 150 E HA 0.139 4.487 4.350 -0.005 0.000 0.263 150 E C 0.725 177.385 176.600 0.099 0.000 0.995 150 E CA -0.580 55.858 56.400 0.064 0.000 0.915 150 E CB 0.133 29.862 29.700 0.048 0.000 0.951 150 E HN 0.434 nan 8.360 nan 0.000 0.449 151 H N 4.656 123.749 119.070 0.040 0.000 2.972 151 H HA -0.119 4.434 4.556 -0.006 0.000 0.343 151 H C -0.703 174.688 175.328 0.105 0.000 1.054 151 H CA 0.062 56.145 56.048 0.059 0.000 1.412 151 H CB 0.327 30.104 29.762 0.025 0.000 1.385 151 H HN 0.390 nan 8.280 nan 0.000 0.600 152 F N 5.855 125.423 119.950 -0.637 0.000 2.471 152 F HA 0.089 4.612 4.527 -0.006 0.000 0.365 152 F C -0.283 175.233 175.800 -0.474 0.000 1.095 152 F CA -0.701 57.034 58.000 -0.441 0.000 1.174 152 F CB -0.026 38.797 39.000 -0.297 0.000 1.105 152 F HN 0.501 nan 8.300 nan 0.000 0.535 153 N N 8.710 126.974 118.700 -0.727 0.000 2.501 153 N HA 0.356 5.093 4.740 -0.005 0.000 0.245 153 N C -2.174 172.782 175.510 -0.923 0.000 0.974 153 N CA -2.598 50.089 53.050 -0.605 0.000 0.941 153 N CB 1.561 39.931 38.487 -0.194 0.000 1.122 153 N HN 0.237 nan 8.380 nan 0.000 0.507 154 P HA -0.082 nan 4.420 nan 0.000 0.217 154 P C 0.295 177.493 177.300 -0.170 0.000 1.148 154 P CA 1.367 63.987 63.100 -0.801 0.000 0.828 154 P CB 0.267 31.453 31.700 -0.857 0.000 0.783 155 N N -0.628 118.008 118.700 -0.106 0.000 2.309 155 N HA -0.136 4.601 4.740 -0.005 0.000 0.182 155 N C 1.692 177.119 175.510 -0.137 0.000 1.018 155 N CA 0.705 53.714 53.050 -0.069 0.000 0.876 155 N CB -0.346 38.135 38.487 -0.010 0.000 0.972 155 N HN 0.186 nan 8.380 nan 0.000 0.434 156 K N 0.848 121.168 120.400 -0.132 0.000 2.057 156 K HA -0.090 4.228 4.320 -0.005 0.000 0.206 156 K C 1.887 178.455 176.600 -0.054 0.000 1.050 156 K CA 0.746 56.982 56.287 -0.085 0.000 0.935 156 K CB -0.087 32.375 32.500 -0.063 0.000 0.715 156 K HN 0.068 nan 8.250 nan 0.000 0.439 157 L N 2.075 123.289 121.223 -0.016 0.000 2.046 157 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 157 L C 2.231 179.082 176.870 -0.031 0.000 1.077 157 L CA 1.864 56.768 54.840 0.106 0.000 0.747 157 L CB -0.570 41.696 42.059 0.344 0.000 0.896 157 L HN 0.130 nan 8.230 nan 0.000 0.432 158 K N -0.455 119.781 120.400 -0.274 0.000 2.032 158 K HA -0.228 4.089 4.320 -0.005 0.000 0.209 158 K C 1.974 178.343 176.600 -0.385 0.000 1.048 158 K CA 1.977 57.873 56.287 -0.652 0.000 0.927 158 K CB -0.157 31.593 32.500 -1.251 0.000 0.712 158 K HN 0.499 nan 8.250 nan 0.000 0.441 159 E N 0.297 120.355 120.200 -0.236 0.000 2.118 159 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 159 E C 2.068 178.619 176.600 -0.083 0.000 0.992 159 E CA 1.403 57.719 56.400 -0.139 0.000 0.804 159 E CB -0.106 29.543 29.700 -0.086 0.000 0.741 159 E HN 0.367 nan 8.360 nan 0.000 0.458 160 I N 0.878 121.419 120.570 -0.049 0.000 2.202 160 I HA -0.274 3.893 4.170 -0.005 0.000 0.242 160 I C 2.301 178.432 176.117 0.024 0.000 1.091 160 I CA 0.915 62.225 61.300 0.017 0.000 1.368 160 I CB -0.129 37.900 38.000 0.047 0.000 1.058 160 I HN 0.102 nan 8.210 nan 0.000 0.410 161 L N 0.234 121.433 121.223 -0.041 0.000 2.083 161 L HA -0.234 4.103 4.340 -0.005 0.000 0.209 161 L C 2.493 179.300 176.870 -0.105 0.000 1.083 161 L CA 1.500 56.304 54.840 -0.059 0.000 0.752 161 L CB -0.470 41.485 42.059 -0.174 0.000 0.899 161 L HN 0.249 nan 8.230 nan 0.000 0.433 162 I N -0.244 120.203 120.570 -0.206 0.000 2.252 162 I HA -0.304 3.864 4.170 -0.005 0.000 0.245 162 I C 2.711 178.833 176.117 0.009 0.000 1.102 162 I CA 1.226 62.453 61.300 -0.122 0.000 1.385 162 I CB -0.305 37.615 38.000 -0.133 0.000 1.064 162 I HN 0.247 nan 8.210 nan 0.000 0.414 163 K N 1.490 121.918 120.400 0.047 0.000 2.032 163 K HA -0.186 4.131 4.320 -0.005 0.000 0.209 163 K C 2.143 178.905 176.600 0.270 0.000 1.048 163 K CA 1.565 57.936 56.287 0.140 0.000 0.927 163 K CB -0.116 32.491 32.500 0.178 0.000 0.712 163 K HN 0.270 nan 8.250 nan 0.000 0.441 164 L N 0.973 122.382 121.223 0.311 0.000 2.217 164 L HA -0.138 4.199 4.340 -0.005 0.000 0.211 164 L C 2.413 179.610 176.870 0.544 0.000 1.107 164 L CA 0.110 55.227 54.840 0.462 0.000 0.783 164 L CB -0.346 41.904 42.059 0.319 0.000 0.919 164 L HN 0.250 nan 8.230 nan 0.000 0.442 165 L N 0.219 121.660 121.223 0.363 0.000 2.127 165 L HA -0.129 4.208 4.340 -0.005 0.000 0.211 165 L C 0.969 177.884 176.870 0.075 0.000 1.089 165 L CA 1.179 56.223 54.840 0.340 0.000 0.757 165 L CB -0.392 41.773 42.059 0.177 0.000 0.899 165 L HN 0.219 nan 8.230 nan 0.000 0.434 166 R N 0.129 120.621 120.500 -0.014 0.000 3.127 166 R HA -0.171 4.166 4.340 -0.005 0.000 0.247 166 R C 1.509 177.607 176.300 -0.337 0.000 0.896 166 R CA 0.791 56.741 56.100 -0.250 0.000 0.624 166 R CB -2.720 27.388 30.300 -0.321 0.000 1.154 166 R HN 0.711 nan 8.270 nan 0.000 0.474 167 S N -0.607 114.966 115.700 -0.212 0.000 2.500 167 S HA -0.139 4.328 4.470 -0.005 0.000 0.239 167 S C 1.321 175.798 174.600 -0.206 0.000 0.989 167 S CA 1.008 59.088 58.200 -0.201 0.000 0.951 167 S CB 0.040 63.177 63.200 -0.105 0.000 0.759 167 S HN 0.563 nan 8.310 nan 0.000 0.523 168 D N 1.141 121.418 120.400 -0.204 0.000 2.317 168 D HA -0.010 4.627 4.640 -0.005 0.000 0.211 168 D C 0.566 176.743 176.300 -0.205 0.000 0.966 168 D CA 0.199 54.091 54.000 -0.180 0.000 0.876 168 D CB -0.247 40.457 40.800 -0.159 0.000 0.927 168 D HN 0.426 nan 8.370 nan 0.000 0.519 169 L N 1.210 122.271 121.223 -0.270 0.000 2.275 169 L HA 0.481 4.818 4.340 -0.005 0.000 0.288 169 L C 1.156 177.846 176.870 -0.301 0.000 1.046 169 L CA -0.867 53.813 54.840 -0.266 0.000 0.805 169 L CB 1.891 43.781 42.059 -0.281 0.000 1.193 169 L HN -0.077 nan 8.230 nan 0.000 0.426 170 G N 0.923 109.578 108.800 -0.241 0.000 2.616 170 G HA2 0.039 3.996 3.960 -0.005 0.000 0.268 170 G HA3 0.039 3.996 3.960 -0.005 0.000 0.268 170 G C 0.478 175.261 174.900 -0.195 0.000 1.213 170 G CA -0.197 44.752 45.100 -0.251 0.000 0.926 170 G HN 0.753 nan 8.290 nan 0.000 0.523 171 Y N -0.598 119.616 120.300 -0.143 0.000 2.256 171 Y HA -0.155 4.392 4.550 -0.005 0.000 0.288 171 Y C 1.759 177.670 175.900 0.019 0.000 1.155 171 Y CA 1.585 59.655 58.100 -0.049 0.000 1.203 171 Y CB -0.273 38.205 38.460 0.030 0.000 0.980 171 Y HN 0.375 nan 8.280 nan 0.000 0.530 172 D N 0.317 120.555 120.400 -0.270 0.000 2.325 172 D HA -0.051 4.586 4.640 -0.005 0.000 0.234 172 D C 0.368 176.654 176.300 -0.023 0.000 1.122 172 D CA 0.083 54.028 54.000 -0.093 0.000 0.850 172 D CB -0.488 40.147 40.800 -0.274 0.000 0.921 172 D HN 0.657 nan 8.370 nan 0.000 0.513 173 Q N -0.109 119.688 119.800 -0.006 0.000 2.206 173 Q HA 0.435 4.772 4.340 -0.005 0.000 0.265 173 Q C 1.263 177.357 176.000 0.156 0.000 0.866 173 Q CA -0.262 55.562 55.803 0.034 0.000 1.073 173 Q CB 1.198 29.916 28.738 -0.033 0.000 1.165 173 Q HN 0.304 nan 8.270 nan 0.000 0.465 174 A N 0.660 123.611 122.820 0.218 0.000 1.933 174 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 174 A C 1.716 179.470 177.584 0.283 0.000 1.175 174 A CA 1.470 53.715 52.037 0.348 0.000 0.628 174 A CB 0.008 19.197 19.000 0.315 0.000 0.814 174 A HN 0.297 nan 8.150 nan 0.000 0.444 175 E N -0.245 120.067 120.200 0.187 0.000 2.058 175 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 175 E C 1.985 178.682 176.600 0.163 0.000 0.997 175 E CA 1.509 57.995 56.400 0.144 0.000 0.801 175 E CB -0.238 29.523 29.700 0.102 0.000 0.746 175 E HN 0.819 nan 8.360 nan 0.000 0.450 176 E N -0.471 119.828 120.200 0.165 0.000 2.110 176 E HA -0.219 4.128 4.350 -0.005 0.000 0.193 176 E C 1.717 178.490 176.600 0.289 0.000 0.988 176 E CA 1.115 57.618 56.400 0.171 0.000 0.804 176 E CB -0.173 29.593 29.700 0.109 0.000 0.745 176 E HN 0.360 nan 8.360 nan 0.000 0.458 177 W N 1.411 122.765 121.300 0.090 0.000 2.354 177 W HA -0.131 4.525 4.660 -0.006 0.000 0.315 177 W C 1.793 178.428 176.519 0.195 0.000 1.206 177 W CA 1.294 58.714 57.345 0.124 0.000 1.290 177 W CB -0.721 28.793 29.460 0.089 0.000 1.152 177 W HN 0.081 nan 8.180 nan 0.000 0.489 178 L N -0.090 121.231 121.223 0.164 0.000 2.083 178 L HA -0.220 4.117 4.340 -0.005 0.000 0.209 178 L C 2.315 179.232 176.870 0.079 0.000 1.083 178 L CA 1.776 56.602 54.840 -0.024 0.000 0.752 178 L CB -1.398 40.648 42.059 -0.021 0.000 0.899 178 L HN -0.096 nan 8.230 nan 0.000 0.433 179 T N -0.051 114.590 114.554 0.145 0.000 2.720 179 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 179 T C 1.601 176.419 174.700 0.198 0.000 1.037 179 T CA 1.560 63.748 62.100 0.147 0.000 1.144 179 T CB -0.380 68.566 68.868 0.130 0.000 0.864 179 T HN 0.260 nan 8.240 nan 0.000 0.444 180 F N 1.503 121.527 119.950 0.124 0.000 2.134 180 F HA -0.014 4.510 4.527 -0.005 0.000 0.299 180 F C 1.934 177.835 175.800 0.167 0.000 1.097 180 F CA 0.940 59.034 58.000 0.155 0.000 1.264 180 F CB -0.380 38.732 39.000 0.187 0.000 1.001 180 F HN 0.087 nan 8.300 nan 0.000 0.479 181 I N 0.147 120.815 120.570 0.164 0.000 2.179 181 I HA -0.266 3.901 4.170 -0.005 0.000 0.242 181 I C 2.405 178.493 176.117 -0.048 0.000 1.088 181 I CA 1.730 63.042 61.300 0.021 0.000 1.357 181 I CB -0.588 37.417 38.000 0.008 0.000 1.051 181 I HN 0.159 nan 8.210 nan 0.000 0.409 182 E N 0.877 121.077 120.200 -0.000 0.000 2.058 182 E HA -0.306 4.041 4.350 -0.005 0.000 0.194 182 E C 2.159 178.750 176.600 -0.014 0.000 0.997 182 E CA 1.749 58.150 56.400 0.001 0.000 0.801 182 E CB -0.535 29.184 29.700 0.032 0.000 0.746 182 E HN 0.483 nan 8.360 nan 0.000 0.450 183 Y N 0.667 120.892 120.300 -0.125 0.000 2.145 183 Y HA -0.216 4.330 4.550 -0.005 0.000 0.286 183 Y C 2.161 177.942 175.900 -0.199 0.000 1.145 183 Y CA 2.252 60.268 58.100 -0.140 0.000 1.148 183 Y CB -0.553 37.829 38.460 -0.131 0.000 0.981 183 Y HN 0.157 nan 8.280 nan 0.000 0.507 184 N N -0.590 117.972 118.700 -0.230 0.000 2.120 184 N HA -0.134 4.603 4.740 -0.005 0.000 0.188 184 N C 1.116 176.505 175.510 -0.201 0.000 1.024 184 N CA 1.911 54.786 53.050 -0.292 0.000 0.852 184 N CB -0.086 38.134 38.487 -0.445 0.000 1.003 184 N HN 0.405 nan 8.380 nan 0.000 0.424 185 L N -1.652 119.481 121.223 -0.150 0.000 3.013 185 L HA 0.431 4.768 4.340 -0.005 0.000 0.181 185 L C 0.092 176.904 176.870 -0.098 0.000 1.369 185 L CA -0.499 54.282 54.840 -0.098 0.000 1.743 185 L CB -0.033 41.998 42.059 -0.046 0.000 1.790 185 L HN -0.067 nan 8.230 nan 0.000 0.899 186 K N 0.000 120.362 120.400 -0.063 0.000 2.780 186 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 186 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 186 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543