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 2xi5_1_C DATA FIRST_RESID 0 DATA SEQUENCE GMDYQEYQQF LARINTARDA CVAKDIDVDL LMARHDYFGR ELCKSLNIEY DATA SEQUENCE RNDVPFIDII LDIRPEVDPL TIDAPHITPD NYLYINNVLY IIDYKVSVSN DATA SEQUENCE ESSVITYDKY YELTRDISDR LSIPIEIVII RIDPVSRDLH INSDRFKELY DATA SEQUENCE PTIVVDINFN QFFDLKQLLY EKFGDDEEFL LKVA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.791 174.900 -0.182 0.000 0.946 0 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 1 M N 1.311 120.678 119.600 -0.388 0.000 2.241 1 M HA 0.457 4.939 4.480 0.004 0.000 0.335 1 M C -0.128 176.127 176.300 -0.075 0.000 1.122 1 M CA -0.309 54.807 55.300 -0.306 0.000 1.164 1 M CB 0.920 33.305 32.600 -0.359 0.000 1.459 1 M HN 0.411 nan 8.290 nan 0.000 0.461 2 D N 1.514 121.925 120.400 0.019 0.000 2.622 2 D HA -0.184 4.458 4.640 0.004 0.000 0.227 2 D C 0.140 176.506 176.300 0.110 0.000 1.159 2 D CA 0.788 54.837 54.000 0.081 0.000 0.865 2 D CB 0.456 41.315 40.800 0.098 0.000 1.207 2 D HN 0.815 nan 8.370 nan 0.000 0.492 3 Y N 2.780 123.093 120.300 0.021 0.000 2.163 3 Y HA -0.181 4.370 4.550 0.002 0.000 0.288 3 Y C 2.462 178.415 175.900 0.087 0.000 1.136 3 Y CA 1.668 59.786 58.100 0.029 0.000 1.147 3 Y CB -0.005 38.455 38.460 0.001 0.000 0.987 3 Y HN 0.514 nan 8.280 nan 0.000 0.509 4 Q N 0.127 119.991 119.800 0.106 0.000 2.061 4 Q HA -0.280 4.062 4.340 0.004 0.000 0.204 4 Q C 2.317 178.294 176.000 -0.038 0.000 0.984 4 Q CA 2.086 57.896 55.803 0.011 0.000 0.846 4 Q CB -0.267 28.520 28.738 0.081 0.000 0.902 4 Q HN 0.613 nan 8.270 nan 0.000 0.421 5 E N -0.408 119.810 120.200 0.030 0.000 2.085 5 E HA -0.248 4.104 4.350 0.004 0.000 0.194 5 E C 1.777 178.450 176.600 0.122 0.000 0.994 5 E CA 1.141 57.578 56.400 0.061 0.000 0.801 5 E CB -0.125 29.667 29.700 0.153 0.000 0.743 5 E HN 0.356 nan 8.360 nan 0.000 0.453 6 Y N 1.230 121.506 120.300 -0.041 0.000 2.097 6 Y HA -0.293 4.258 4.550 0.002 0.000 0.282 6 Y C 2.469 178.311 175.900 -0.098 0.000 1.152 6 Y CA 1.918 59.976 58.100 -0.069 0.000 1.136 6 Y CB -0.070 38.275 38.460 -0.192 0.000 0.975 6 Y HN 0.053 nan 8.280 nan 0.000 0.498 7 Q N 0.379 120.119 119.800 -0.100 0.000 2.061 7 Q HA -0.260 4.082 4.340 0.004 0.000 0.204 7 Q C 2.203 178.118 176.000 -0.141 0.000 0.984 7 Q CA 2.079 57.782 55.803 -0.168 0.000 0.846 7 Q CB -0.663 27.907 28.738 -0.280 0.000 0.902 7 Q HN 0.672 nan 8.270 nan 0.000 0.421 8 Q N -0.640 119.068 119.800 -0.155 0.000 2.112 8 Q HA -0.165 4.178 4.340 0.004 0.000 0.206 8 Q C 1.943 177.791 176.000 -0.254 0.000 0.987 8 Q CA 1.356 57.033 55.803 -0.210 0.000 0.858 8 Q CB -0.217 28.355 28.738 -0.276 0.000 0.905 8 Q HN 0.274 nan 8.270 nan 0.000 0.420 9 F N -0.130 119.718 119.950 -0.170 0.000 2.146 9 F HA -0.160 4.368 4.527 0.003 0.000 0.298 9 F C 2.021 177.691 175.800 -0.217 0.000 1.096 9 F CA 0.704 58.588 58.000 -0.193 0.000 1.275 9 F CB -0.367 38.482 39.000 -0.251 0.000 1.008 9 F HN 0.078 nan 8.300 nan 0.000 0.480 10 L N 0.004 121.156 121.223 -0.117 0.000 2.056 10 L HA -0.054 4.288 4.340 0.004 0.000 0.207 10 L C 2.410 179.244 176.870 -0.061 0.000 1.078 10 L CA 1.761 56.522 54.840 -0.133 0.000 0.749 10 L CB -1.069 40.886 42.059 -0.173 0.000 0.901 10 L HN 0.060 nan 8.230 nan 0.000 0.433 11 A N -0.576 122.206 122.820 -0.063 0.000 1.933 11 A HA -0.223 4.099 4.320 0.004 0.000 0.218 11 A C 2.413 179.976 177.584 -0.034 0.000 1.175 11 A CA 1.739 53.749 52.037 -0.045 0.000 0.628 11 A CB -0.517 18.451 19.000 -0.054 0.000 0.814 11 A HN 0.460 nan 8.150 nan 0.000 0.444 12 R N -0.601 119.875 120.500 -0.041 0.000 2.081 12 R HA -0.050 4.292 4.340 0.004 0.000 0.235 12 R C 1.968 178.275 176.300 0.013 0.000 1.131 12 R CA 1.635 57.722 56.100 -0.021 0.000 0.960 12 R CB -0.469 29.814 30.300 -0.029 0.000 0.856 12 R HN 0.585 nan 8.270 nan 0.000 0.436 13 I N 0.892 121.477 120.570 0.025 0.000 2.286 13 I HA -0.275 3.898 4.170 0.004 0.000 0.248 13 I C 2.051 178.197 176.117 0.048 0.000 1.115 13 I CA 1.085 62.414 61.300 0.048 0.000 1.392 13 I CB -0.351 37.667 38.000 0.029 0.000 1.065 13 I HN 0.242 nan 8.210 nan 0.000 0.418 14 N N 0.420 119.127 118.700 0.011 0.000 2.142 14 N HA -0.151 4.591 4.740 0.004 0.000 0.186 14 N C 1.917 177.427 175.510 0.001 0.000 1.023 14 N CA 2.200 55.248 53.050 -0.003 0.000 0.852 14 N CB -0.119 38.361 38.487 -0.011 0.000 0.998 14 N HN 0.439 nan 8.380 nan 0.000 0.424 15 T N -1.466 113.092 114.554 0.007 0.000 3.088 15 T HA 0.272 4.624 4.350 0.004 0.000 0.259 15 T C 0.802 175.522 174.700 0.033 0.000 1.122 15 T CA -0.137 61.968 62.100 0.008 0.000 1.095 15 T CB 0.007 68.875 68.868 -0.001 0.000 0.930 15 T HN 0.148 nan 8.240 nan 0.000 0.508 16 A N 1.286 124.148 122.820 0.070 0.000 2.462 16 A HA 0.578 4.900 4.320 0.004 0.000 0.243 16 A C 1.036 178.761 177.584 0.235 0.000 1.076 16 A CA -0.499 51.622 52.037 0.140 0.000 0.773 16 A CB 0.175 19.267 19.000 0.155 0.000 1.010 16 A HN 0.558 nan 8.150 nan 0.000 0.493 17 R N 0.389 121.024 120.500 0.226 0.000 2.526 17 R HA 0.146 4.488 4.340 0.004 0.000 0.346 17 R C -1.180 175.261 176.300 0.236 0.000 0.926 17 R CA 0.019 56.225 56.100 0.177 0.000 1.147 17 R CB 0.661 30.995 30.300 0.056 0.000 1.629 17 R HN 0.833 nan 8.270 nan 0.000 0.516 18 D N -0.617 119.920 120.400 0.229 0.000 2.527 18 D HA 0.362 5.004 4.640 0.004 0.000 0.233 18 D C 0.346 176.647 176.300 0.002 0.000 1.063 18 D CA -0.414 53.668 54.000 0.136 0.000 0.880 18 D CB 1.817 42.648 40.800 0.052 0.000 1.457 18 D HN -0.051 nan 8.370 nan 0.000 0.475 19 A N 0.389 123.225 122.820 0.027 0.000 1.902 19 A HA -0.184 4.139 4.320 0.004 0.000 0.217 19 A C 2.103 179.653 177.584 -0.056 0.000 1.181 19 A CA 1.751 53.769 52.037 -0.032 0.000 0.623 19 A CB -1.119 17.952 19.000 0.118 0.000 0.818 19 A HN 0.854 nan 8.150 nan 0.000 0.443 20 C N -1.868 117.416 119.300 -0.026 0.000 2.435 20 C HA 0.059 4.522 4.460 0.004 0.000 0.279 20 C C 2.339 177.298 174.990 -0.051 0.000 1.321 20 C CA 0.726 59.731 59.018 -0.022 0.000 1.752 20 C CB -1.579 26.156 27.740 -0.007 0.000 1.959 20 C HN 0.294 nan 8.230 nan 0.000 0.500 21 V N 2.194 122.056 119.914 -0.088 0.000 2.379 21 V HA -0.070 4.053 4.120 0.004 0.000 0.245 21 V C 3.220 179.206 176.094 -0.180 0.000 1.044 21 V CA 2.132 64.372 62.300 -0.100 0.000 1.036 21 V CB -1.415 30.360 31.823 -0.079 0.000 0.664 21 V HN 0.665 nan 8.190 nan 0.000 0.453 22 A N 0.174 122.746 122.820 -0.412 0.000 1.902 22 A HA -0.267 4.055 4.320 0.004 0.000 0.217 22 A C 2.236 179.715 177.584 -0.175 0.000 1.181 22 A CA 2.355 53.993 52.037 -0.665 0.000 0.623 22 A CB -0.469 17.406 19.000 -1.874 0.000 0.818 22 A HN 0.453 nan 8.150 nan 0.000 0.443 23 K N 0.106 120.520 120.400 0.022 0.000 2.057 23 K HA -0.114 4.208 4.320 0.004 0.000 0.206 23 K C 1.383 178.014 176.600 0.051 0.000 1.050 23 K CA 1.642 58.001 56.287 0.119 0.000 0.935 23 K CB -0.376 32.150 32.500 0.042 0.000 0.715 23 K HN 0.357 nan 8.250 nan 0.000 0.439 24 D N 0.272 120.681 120.400 0.016 0.000 2.158 24 D HA -0.158 4.484 4.640 0.004 0.000 0.197 24 D C 1.788 178.129 176.300 0.068 0.000 0.995 24 D CA 1.161 55.179 54.000 0.030 0.000 0.846 24 D CB -0.060 40.748 40.800 0.013 0.000 0.941 24 D HN 0.289 nan 8.370 nan 0.000 0.456 25 I N 0.410 121.016 120.570 0.061 0.000 2.252 25 I HA -0.235 3.937 4.170 0.004 0.000 0.245 25 I C 2.098 178.301 176.117 0.143 0.000 1.102 25 I CA 0.966 62.347 61.300 0.134 0.000 1.385 25 I CB -0.114 37.940 38.000 0.089 0.000 1.064 25 I HN -0.108 nan 8.210 nan 0.000 0.414 26 D N 0.713 121.183 120.400 0.116 0.000 2.104 26 D HA -0.157 4.486 4.640 0.004 0.000 0.194 26 D C 2.211 178.564 176.300 0.089 0.000 0.994 26 D CA 1.271 55.349 54.000 0.130 0.000 0.830 26 D CB 0.020 40.935 40.800 0.192 0.000 0.959 26 D HN 0.050 nan 8.370 nan 0.000 0.452 27 V N 0.750 120.711 119.914 0.078 0.000 2.287 27 V HA -0.245 3.877 4.120 0.004 0.000 0.248 27 V C 1.964 178.112 176.094 0.091 0.000 1.053 27 V CA 2.157 64.493 62.300 0.060 0.000 1.027 27 V CB -0.581 31.269 31.823 0.045 0.000 0.646 27 V HN 0.198 nan 8.190 nan 0.000 0.447 28 D N -0.187 120.303 120.400 0.150 0.000 2.144 28 D HA -0.121 4.521 4.640 0.004 0.000 0.199 28 D C 2.113 178.572 176.300 0.265 0.000 0.984 28 D CA 1.040 55.192 54.000 0.254 0.000 0.834 28 D CB -0.279 40.741 40.800 0.367 0.000 0.955 28 D HN 0.332 nan 8.370 nan 0.000 0.465 29 L N 0.040 121.317 121.223 0.090 0.000 2.046 29 L HA -0.147 4.195 4.340 0.004 0.000 0.208 29 L C 2.401 179.269 176.870 -0.003 0.000 1.077 29 L CA 0.712 55.472 54.840 -0.133 0.000 0.747 29 L CB -0.214 41.745 42.059 -0.166 0.000 0.896 29 L HN 0.070 nan 8.230 nan 0.000 0.432 30 L N -1.327 119.897 121.223 0.001 0.000 2.093 30 L HA -0.210 4.132 4.340 0.004 0.000 0.208 30 L C 2.568 179.438 176.870 -0.001 0.000 1.085 30 L CA 1.182 55.996 54.840 -0.043 0.000 0.755 30 L CB -0.324 41.716 42.059 -0.031 0.000 0.904 30 L HN 0.294 nan 8.230 nan 0.000 0.435 31 M N -0.756 118.882 119.600 0.064 0.000 2.175 31 M HA -0.142 4.341 4.480 0.004 0.000 0.264 31 M C 2.502 178.926 176.300 0.208 0.000 1.063 31 M CA 1.680 57.044 55.300 0.106 0.000 1.119 31 M CB -0.448 32.212 32.600 0.101 0.000 1.377 31 M HN 0.301 nan 8.290 nan 0.000 0.415 32 A N 0.317 123.277 122.820 0.232 0.000 1.930 32 A HA -0.171 4.151 4.320 0.004 0.000 0.217 32 A C 2.161 179.872 177.584 0.212 0.000 1.175 32 A CA 1.657 53.895 52.037 0.334 0.000 0.627 32 A CB -0.673 18.638 19.000 0.518 0.000 0.815 32 A HN 0.449 nan 8.150 nan 0.000 0.443 33 R N -1.140 119.244 120.500 -0.194 0.000 2.081 33 R HA -0.198 4.145 4.340 0.004 0.000 0.235 33 R C 2.297 178.570 176.300 -0.047 0.000 1.131 33 R CA 1.683 57.398 56.100 -0.643 0.000 0.960 33 R CB -0.483 29.239 30.300 -0.963 0.000 0.856 33 R HN 0.787 nan 8.270 nan 0.000 0.436 34 H N 0.304 119.359 119.070 -0.026 0.000 2.357 34 H HA -0.098 4.460 4.556 0.004 0.000 0.301 34 H C 0.872 176.348 175.328 0.247 0.000 1.082 34 H CA 1.879 58.010 56.048 0.137 0.000 1.342 34 H CB 0.098 29.937 29.762 0.128 0.000 1.389 34 H HN 0.254 nan 8.280 nan 0.000 0.511 35 D N -0.094 120.536 120.400 0.383 0.000 2.149 35 D HA -0.127 4.515 4.640 0.004 0.000 0.201 35 D C 2.035 178.452 176.300 0.195 0.000 0.972 35 D CA 0.736 54.936 54.000 0.334 0.000 0.835 35 D CB -0.691 40.343 40.800 0.391 0.000 0.966 35 D HN 0.417 nan 8.370 nan 0.000 0.476 36 Y N 1.001 121.386 120.300 0.142 0.000 2.114 36 Y HA -0.253 4.300 4.550 0.005 0.000 0.284 36 Y C 2.088 178.052 175.900 0.106 0.000 1.143 36 Y CA 1.203 59.389 58.100 0.144 0.000 1.135 36 Y CB -0.801 37.847 38.460 0.313 0.000 0.980 36 Y HN -0.058 nan 8.280 nan 0.000 0.499 37 F N 0.990 120.854 119.950 -0.143 0.000 2.091 37 F HA -0.113 4.416 4.527 0.004 0.000 0.299 37 F C 2.369 177.906 175.800 -0.439 0.000 1.103 37 F CA 1.964 59.795 58.000 -0.281 0.000 1.228 37 F CB -1.118 37.848 39.000 -0.057 0.000 0.984 37 F HN 0.099 nan 8.300 nan 0.000 0.477 38 G N 0.429 108.770 108.800 -0.765 0.000 2.491 38 G HA2 -0.313 3.649 3.960 0.004 0.000 0.218 38 G HA3 -0.313 3.649 3.960 0.004 0.000 0.218 38 G C 1.880 176.369 174.900 -0.686 0.000 1.180 38 G CA 1.056 45.400 45.100 -1.260 0.000 0.774 38 G HN 0.407 nan 8.290 nan 0.000 0.562 39 R N 0.036 120.244 120.500 -0.488 0.000 2.096 39 R HA -0.009 4.333 4.340 0.004 0.000 0.235 39 R C 2.501 178.577 176.300 -0.373 0.000 1.127 39 R CA 1.186 56.970 56.100 -0.527 0.000 0.968 39 R CB -0.158 29.808 30.300 -0.557 0.000 0.861 39 R HN 0.305 nan 8.270 nan 0.000 0.440 40 E N 0.855 120.797 120.200 -0.430 0.000 2.072 40 E HA -0.142 4.211 4.350 0.004 0.000 0.190 40 E C 2.028 178.434 176.600 -0.325 0.000 0.982 40 E CA 0.627 56.817 56.400 -0.351 0.000 0.803 40 E CB -0.240 29.205 29.700 -0.425 0.000 0.755 40 E HN 0.141 nan 8.360 nan 0.000 0.453 41 L N 0.897 121.821 121.223 -0.498 0.000 2.042 41 L HA -0.181 4.161 4.340 0.004 0.000 0.210 41 L C 2.285 178.982 176.870 -0.289 0.000 1.076 41 L CA 1.663 56.227 54.840 -0.460 0.000 0.749 41 L CB -0.587 40.970 42.059 -0.836 0.000 0.893 41 L HN 0.078 nan 8.230 nan 0.000 0.432 42 C N -0.620 118.522 119.300 -0.262 0.000 2.440 42 C HA -0.100 4.362 4.460 0.004 0.000 0.278 42 C C 2.674 177.617 174.990 -0.080 0.000 1.295 42 C CA 0.823 59.778 59.018 -0.106 0.000 1.738 42 C CB -0.825 26.932 27.740 0.028 0.000 1.987 42 C HN 0.519 nan 8.230 nan 0.000 0.492 43 K N 0.710 121.048 120.400 -0.105 0.000 2.097 43 K HA -0.098 4.225 4.320 0.004 0.000 0.205 43 K C 2.236 178.798 176.600 -0.063 0.000 1.050 43 K CA 1.450 57.694 56.287 -0.073 0.000 0.938 43 K CB -0.164 32.287 32.500 -0.082 0.000 0.718 43 K HN 0.330 nan 8.250 nan 0.000 0.442 44 S N 0.921 116.569 115.700 -0.088 0.000 2.368 44 S HA -0.025 4.448 4.470 0.004 0.000 0.224 44 S C 1.603 176.179 174.600 -0.041 0.000 1.029 44 S CA 0.957 59.120 58.200 -0.060 0.000 0.988 44 S CB -0.067 63.092 63.200 -0.069 0.000 0.838 44 S HN 0.189 nan 8.310 nan 0.000 0.462 45 L N 1.122 122.297 121.223 -0.079 0.000 2.599 45 L HA 0.175 4.517 4.340 0.004 0.000 0.230 45 L C -0.205 176.676 176.870 0.019 0.000 1.141 45 L CA -0.024 54.761 54.840 -0.092 0.000 0.877 45 L CB -0.862 41.020 42.059 -0.296 0.000 1.009 45 L HN 0.283 nan 8.230 nan 0.000 0.447 46 N N 1.079 119.784 118.700 0.007 0.000 2.705 46 N HA -0.206 4.537 4.740 0.004 0.000 0.255 46 N C -0.384 175.146 175.510 0.035 0.000 1.008 46 N CA 0.620 53.684 53.050 0.024 0.000 0.742 46 N CB -1.269 37.242 38.487 0.039 0.000 0.906 46 N HN 0.558 nan 8.380 nan 0.000 0.541 47 I N -3.967 116.612 120.570 0.016 0.000 2.957 47 I HA 0.465 4.638 4.170 0.004 0.000 0.310 47 I C 0.276 176.405 176.117 0.020 0.000 1.063 47 I CA -1.155 60.156 61.300 0.019 0.000 1.033 47 I CB 1.863 39.872 38.000 0.014 0.000 1.230 47 I HN -0.033 nan 8.210 nan 0.000 0.447 48 E N 2.382 122.583 120.200 0.002 0.000 2.324 48 E HA 0.033 4.386 4.350 0.004 0.000 0.271 48 E C -1.476 175.154 176.600 0.050 0.000 1.028 48 E CA -0.411 56.000 56.400 0.018 0.000 0.890 48 E CB 0.599 30.284 29.700 -0.026 0.000 1.004 48 E HN 0.569 nan 8.360 nan 0.000 0.431 49 Y N 5.225 125.519 120.300 -0.009 0.000 2.496 49 Y HA 0.117 4.670 4.550 0.004 0.000 0.334 49 Y C -0.302 175.625 175.900 0.046 0.000 1.080 49 Y CA 0.127 58.241 58.100 0.023 0.000 1.355 49 Y CB 0.395 38.860 38.460 0.008 0.000 1.193 49 Y HN 0.455 nan 8.280 nan 0.000 0.523 50 R N 4.552 124.757 120.500 -0.491 0.000 2.604 50 R HA 0.347 4.689 4.340 0.004 0.000 0.287 50 R C -0.889 175.207 176.300 -0.340 0.000 0.970 50 R CA -1.030 54.900 56.100 -0.284 0.000 0.946 50 R CB 1.025 31.236 30.300 -0.147 0.000 1.127 50 R HN 0.691 nan 8.270 nan 0.000 0.473 51 N N 3.059 121.699 118.700 -0.100 0.000 2.589 51 N HA 0.049 4.792 4.740 0.004 0.000 0.232 51 N C -1.195 174.320 175.510 0.008 0.000 1.015 51 N CA -0.082 52.959 53.050 -0.015 0.000 0.931 51 N CB 0.884 39.412 38.487 0.067 0.000 1.150 51 N HN 0.549 nan 8.380 nan 0.000 0.512 52 D N 0.762 121.164 120.400 0.003 0.000 2.980 52 D HA -0.147 4.496 4.640 0.004 0.000 0.218 52 D C -0.469 175.845 176.300 0.023 0.000 1.225 52 D CA 0.773 54.786 54.000 0.022 0.000 0.804 52 D CB -0.349 40.477 40.800 0.043 0.000 0.906 52 D HN 0.143 nan 8.370 nan 0.000 0.396 53 V N 2.973 122.899 119.914 0.020 0.000 2.383 53 V HA 0.284 4.406 4.120 0.004 0.000 0.275 53 V C -1.387 174.695 176.094 -0.021 0.000 1.036 53 V CA -1.214 61.095 62.300 0.015 0.000 0.889 53 V CB 1.480 33.344 31.823 0.069 0.000 0.985 53 V HN 0.176 nan 8.190 nan 0.000 0.459 54 P HA 0.112 nan 4.420 nan 0.000 0.274 54 P C 0.697 177.980 177.300 -0.028 0.000 1.231 54 P CA -0.272 62.845 63.100 0.027 0.000 0.790 54 P CB 0.956 32.700 31.700 0.074 0.000 0.951 55 F N 1.956 121.835 119.950 -0.118 0.000 2.161 55 F HA -0.187 4.343 4.527 0.004 0.000 0.300 55 F C 2.295 177.994 175.800 -0.169 0.000 1.089 55 F CA 1.264 59.154 58.000 -0.183 0.000 1.282 55 F CB -0.345 38.552 39.000 -0.172 0.000 1.010 55 F HN 0.196 nan 8.300 nan 0.000 0.485 56 I N -0.195 120.415 120.570 0.068 0.000 2.361 56 I HA -0.297 3.876 4.170 0.004 0.000 0.251 56 I C 1.677 177.730 176.117 -0.107 0.000 1.133 56 I CA 1.629 62.926 61.300 -0.005 0.000 1.413 56 I CB -0.325 37.676 38.000 0.003 0.000 1.073 56 I HN 0.010 nan 8.210 nan 0.000 0.424 57 D N 0.427 120.751 120.400 -0.127 0.000 2.194 57 D HA -0.065 4.577 4.640 0.004 0.000 0.204 57 D C 2.248 178.391 176.300 -0.261 0.000 0.964 57 D CA 1.074 54.991 54.000 -0.139 0.000 0.846 57 D CB -0.048 40.704 40.800 -0.081 0.000 0.962 57 D HN 0.391 nan 8.370 nan 0.000 0.490 58 I N 0.640 120.923 120.570 -0.479 0.000 2.179 58 I HA -0.241 3.932 4.170 0.004 0.000 0.242 58 I C 2.322 178.068 176.117 -0.618 0.000 1.088 58 I CA 0.867 61.655 61.300 -0.854 0.000 1.357 58 I CB -0.213 36.994 38.000 -1.322 0.000 1.051 58 I HN -0.040 nan 8.210 nan 0.000 0.409 59 I N 0.216 120.487 120.570 -0.499 0.000 2.163 59 I HA -0.307 3.865 4.170 0.004 0.000 0.243 59 I C 2.426 178.402 176.117 -0.235 0.000 1.085 59 I CA 1.348 62.449 61.300 -0.333 0.000 1.347 59 I CB -0.255 37.641 38.000 -0.173 0.000 1.044 59 I HN 0.189 nan 8.210 nan 0.000 0.408 60 L N 0.456 121.573 121.223 -0.178 0.000 2.131 60 L HA -0.233 4.109 4.340 0.004 0.000 0.210 60 L C 2.057 178.866 176.870 -0.102 0.000 1.092 60 L CA 1.758 56.530 54.840 -0.114 0.000 0.759 60 L CB -0.818 41.194 42.059 -0.079 0.000 0.903 60 L HN 0.251 nan 8.230 nan 0.000 0.435 61 D N -0.169 120.159 120.400 -0.121 0.000 2.084 61 D HA -0.189 4.453 4.640 0.004 0.000 0.194 61 D C 2.169 178.417 176.300 -0.086 0.000 0.990 61 D CA 1.788 55.756 54.000 -0.053 0.000 0.826 61 D CB -0.029 40.788 40.800 0.028 0.000 0.971 61 D HN 0.440 nan 8.370 nan 0.000 0.453 62 I N -3.146 117.286 120.570 -0.231 0.000 2.617 62 I HA 0.126 4.299 4.170 0.004 0.000 0.256 62 I C 0.338 176.295 176.117 -0.267 0.000 1.167 62 I CA 0.730 61.785 61.300 -0.409 0.000 1.469 62 I CB 0.132 37.535 38.000 -0.995 0.000 1.098 62 I HN -0.214 nan 8.210 nan 0.000 0.436 63 R N 1.328 121.715 120.500 -0.188 0.000 2.639 63 R HA 0.322 4.664 4.340 0.004 0.000 0.273 63 R C -2.179 174.081 176.300 -0.067 0.000 1.732 63 R CA -1.615 54.423 56.100 -0.103 0.000 1.586 63 R CB 0.685 30.919 30.300 -0.109 0.000 1.263 63 R HN 0.114 nan 8.270 nan 0.000 0.615 64 P HA -0.137 nan 4.420 nan 0.000 0.230 64 P C 1.126 178.412 177.300 -0.023 0.000 1.158 64 P CA 0.861 63.943 63.100 -0.029 0.000 0.769 64 P CB 0.401 32.094 31.700 -0.010 0.000 0.807 65 E N 0.026 120.215 120.200 -0.019 0.000 2.427 65 E HA -0.026 4.326 4.350 0.004 0.000 0.196 65 E C 0.346 176.934 176.600 -0.020 0.000 1.028 65 E CA 0.330 56.721 56.400 -0.015 0.000 0.864 65 E CB -0.863 28.832 29.700 -0.008 0.000 0.813 65 E HN 0.012 nan 8.360 nan 0.000 0.514 66 V N 3.005 122.901 119.914 -0.029 0.000 2.673 66 V HA -0.047 4.075 4.120 0.004 0.000 0.303 66 V C 0.344 176.422 176.094 -0.028 0.000 1.046 66 V CA 0.143 62.425 62.300 -0.031 0.000 1.126 66 V CB 0.838 32.636 31.823 -0.042 0.000 0.934 66 V HN 0.150 nan 8.190 nan 0.000 0.487 67 D N 7.507 127.893 120.400 -0.024 0.000 2.339 67 D HA 0.191 4.833 4.640 0.004 0.000 0.241 67 D C -1.174 175.110 176.300 -0.026 0.000 1.183 67 D CA -2.107 51.880 54.000 -0.022 0.000 0.859 67 D CB 1.686 42.475 40.800 -0.019 0.000 1.067 67 D HN 0.287 nan 8.370 nan 0.000 0.484 68 P HA -0.070 nan 4.420 nan 0.000 0.230 68 P C 1.473 178.754 177.300 -0.030 0.000 1.158 68 P CA 0.462 63.543 63.100 -0.031 0.000 0.769 68 P CB 0.444 32.124 31.700 -0.032 0.000 0.807 69 L N -0.159 121.048 121.223 -0.027 0.000 2.240 69 L HA -0.014 4.329 4.340 0.004 0.000 0.211 69 L C 2.452 179.306 176.870 -0.027 0.000 1.106 69 L CA 1.943 56.767 54.840 -0.027 0.000 0.793 69 L CB -1.022 41.023 42.059 -0.023 0.000 0.927 69 L HN 0.120 nan 8.230 nan 0.000 0.446 70 T N -3.504 111.035 114.554 -0.025 0.000 2.971 70 T HA 0.188 4.540 4.350 0.004 0.000 0.252 70 T C 0.670 175.355 174.700 -0.025 0.000 1.022 70 T CA -0.288 61.798 62.100 -0.024 0.000 0.980 70 T CB 0.037 68.893 68.868 -0.020 0.000 1.044 70 T HN 0.020 nan 8.240 nan 0.000 0.501 71 I N 2.991 123.546 120.570 -0.025 0.000 2.648 71 I HA 0.188 4.360 4.170 0.004 0.000 0.284 71 I C -0.415 175.686 176.117 -0.026 0.000 1.153 71 I CA -0.075 61.211 61.300 -0.024 0.000 1.426 71 I CB 0.566 38.554 38.000 -0.021 0.000 1.381 71 I HN 0.066 nan 8.210 nan 0.000 0.571 72 D N 7.375 127.758 120.400 -0.028 0.000 2.380 72 D HA 0.584 5.226 4.640 0.004 0.000 0.230 72 D C -0.964 175.310 176.300 -0.044 0.000 1.154 72 D CA 0.057 54.035 54.000 -0.037 0.000 0.859 72 D CB 0.850 41.627 40.800 -0.038 0.000 1.045 72 D HN 0.629 nan 8.370 nan 0.000 0.495 73 A N 4.197 126.987 122.820 -0.049 0.000 2.574 73 A HA 0.664 4.987 4.320 0.004 0.000 0.297 73 A C -2.704 174.822 177.584 -0.097 0.000 1.062 73 A CA -1.125 50.877 52.037 -0.057 0.000 0.686 73 A CB 1.441 20.451 19.000 0.017 0.000 1.285 73 A HN 0.439 nan 8.150 nan 0.000 0.403 74 P HA 0.223 nan 4.420 nan 0.000 0.277 74 P C -0.890 176.356 177.300 -0.091 0.000 1.240 74 P CA 0.016 62.977 63.100 -0.233 0.000 0.798 74 P CB 0.454 31.862 31.700 -0.487 0.000 0.979 75 H N 2.899 121.881 119.070 -0.146 0.000 2.724 75 H HA 0.489 5.047 4.556 0.004 0.000 0.278 75 H C -0.270 175.001 175.328 -0.095 0.000 1.159 75 H CA -0.679 55.319 56.048 -0.084 0.000 1.254 75 H CB -0.202 29.528 29.762 -0.053 0.000 1.412 75 H HN 0.338 nan 8.280 nan 0.000 0.488 76 I N 1.027 121.526 120.570 -0.119 0.000 3.095 76 I HA 0.431 4.603 4.170 0.004 0.000 0.310 76 I C -1.133 174.930 176.117 -0.089 0.000 1.196 76 I CA -0.971 60.207 61.300 -0.203 0.000 0.985 76 I CB 2.766 40.579 38.000 -0.313 0.000 1.250 76 I HN 0.173 nan 8.210 nan 0.000 0.446 77 T N 3.178 117.671 114.554 -0.102 0.000 3.141 77 T HA 0.447 4.799 4.350 0.004 0.000 0.377 77 T C -2.518 172.163 174.700 -0.031 0.000 1.258 77 T CA -0.843 61.232 62.100 -0.041 0.000 1.263 77 T CB 0.562 69.422 68.868 -0.013 0.000 1.066 77 T HN 0.494 nan 8.240 nan 0.000 0.546 78 P HA 0.325 nan 4.420 nan 0.000 0.274 78 P C 0.503 177.789 177.300 -0.024 0.000 1.246 78 P CA -0.385 62.699 63.100 -0.027 0.000 0.795 78 P CB 0.995 32.637 31.700 -0.097 0.000 1.006 79 D N -0.696 119.653 120.400 -0.085 0.000 2.117 79 D HA -0.084 4.558 4.640 0.004 0.000 0.197 79 D C 0.725 176.859 176.300 -0.276 0.000 0.987 79 D CA 1.778 55.614 54.000 -0.274 0.000 0.829 79 D CB 0.072 40.409 40.800 -0.772 0.000 0.961 79 D HN 0.332 nan 8.370 nan 0.000 0.460 80 N N -1.911 116.667 118.700 -0.204 0.000 3.106 80 N HA 0.237 4.979 4.740 0.004 0.000 0.253 80 N C -1.707 173.877 175.510 0.124 0.000 1.506 80 N CA -0.595 52.417 53.050 -0.064 0.000 0.876 80 N CB 1.529 39.956 38.487 -0.099 0.000 1.452 80 N HN -0.006 nan 8.380 nan 0.000 0.542 81 Y N -1.019 119.260 120.300 -0.035 0.000 2.656 81 Y HA 0.772 5.324 4.550 0.004 0.000 0.334 81 Y C -1.976 173.989 175.900 0.110 0.000 1.179 81 Y CA -1.154 56.960 58.100 0.024 0.000 1.050 81 Y CB 1.080 39.514 38.460 -0.043 0.000 1.308 81 Y HN 0.314 nan 8.280 nan 0.000 0.456 82 L N 2.955 124.385 121.223 0.345 0.000 2.470 82 L HA 0.498 4.841 4.340 0.004 0.000 0.268 82 L C -2.300 174.892 176.870 0.537 0.000 0.964 82 L CA -1.026 54.004 54.840 0.316 0.000 0.839 82 L CB 1.805 44.054 42.059 0.317 0.000 1.276 82 L HN 0.752 nan 8.230 nan 0.000 0.403 83 Y N 6.621 127.092 120.300 0.285 0.000 2.356 83 Y HA 0.769 5.321 4.550 0.004 0.000 0.334 83 Y C -1.214 174.804 175.900 0.198 0.000 0.958 83 Y CA -1.111 57.137 58.100 0.246 0.000 1.196 83 Y CB 0.748 39.328 38.460 0.201 0.000 1.137 83 Y HN 0.430 nan 8.280 nan 0.000 0.485 84 I N 6.047 126.599 120.570 -0.031 0.000 2.548 84 I HA 0.181 4.353 4.170 0.004 0.000 0.287 84 I C -0.414 175.626 176.117 -0.129 0.000 1.103 84 I CA -0.929 60.336 61.300 -0.059 0.000 1.049 84 I CB 1.697 39.761 38.000 0.106 0.000 1.232 84 I HN 0.701 nan 8.210 nan 0.000 0.429 85 N N 4.294 122.874 118.700 -0.200 0.000 2.725 85 N HA -0.252 4.490 4.740 0.004 0.000 0.251 85 N C 0.500 175.912 175.510 -0.164 0.000 1.031 85 N CA 1.071 54.037 53.050 -0.141 0.000 0.720 85 N CB -1.106 37.354 38.487 -0.046 0.000 0.930 85 N HN 0.865 nan 8.380 nan 0.000 0.543 86 N N -1.949 116.530 118.700 -0.368 0.000 2.725 86 N HA -0.202 4.540 4.740 0.004 0.000 0.249 86 N C -1.336 174.178 175.510 0.007 0.000 1.103 86 N CA 1.212 54.149 53.050 -0.189 0.000 0.707 86 N CB -0.778 37.705 38.487 -0.006 0.000 1.043 86 N HN 0.302 nan 8.380 nan 0.000 0.553 87 V N 0.768 120.658 119.914 -0.040 0.000 2.495 87 V HA 0.545 4.668 4.120 0.004 0.000 0.298 87 V C 0.067 176.222 176.094 0.101 0.000 1.031 87 V CA -0.957 61.337 62.300 -0.008 0.000 0.871 87 V CB 1.748 33.493 31.823 -0.130 0.000 0.988 87 V HN 0.189 nan 8.190 nan 0.000 0.432 88 L N 5.874 127.145 121.223 0.080 0.000 2.262 88 L HA 0.547 4.890 4.340 0.004 0.000 0.288 88 L C -1.072 175.791 176.870 -0.011 0.000 1.035 88 L CA -0.007 54.940 54.840 0.177 0.000 0.820 88 L CB 0.568 42.691 42.059 0.107 0.000 1.204 88 L HN 0.548 nan 8.230 nan 0.000 0.424 89 Y N 5.963 126.420 120.300 0.261 0.000 2.367 89 Y HA 0.424 4.976 4.550 0.004 0.000 0.342 89 Y C 0.181 176.186 175.900 0.176 0.000 0.979 89 Y CA -0.733 57.505 58.100 0.229 0.000 1.161 89 Y CB 0.765 39.410 38.460 0.309 0.000 1.155 89 Y HN 0.330 nan 8.280 nan 0.000 0.503 90 I N 5.786 126.499 120.570 0.238 0.000 2.342 90 I HA 0.265 4.437 4.170 0.004 0.000 0.291 90 I C -0.012 176.196 176.117 0.151 0.000 1.010 90 I CA -0.689 60.715 61.300 0.174 0.000 1.308 90 I CB 0.672 38.757 38.000 0.142 0.000 1.400 90 I HN 0.551 nan 8.210 nan 0.000 0.488 91 I N 5.214 125.834 120.570 0.085 0.000 2.433 91 I HA 0.298 4.471 4.170 0.004 0.000 0.292 91 I C -0.589 175.481 176.117 -0.078 0.000 1.001 91 I CA -0.552 60.732 61.300 -0.027 0.000 1.119 91 I CB 2.236 40.178 38.000 -0.098 0.000 1.289 91 I HN 0.484 nan 8.210 nan 0.000 0.438 92 D N 4.837 125.206 120.400 -0.051 0.000 2.649 92 D HA 0.410 5.052 4.640 0.004 0.000 0.249 92 D C -1.372 174.916 176.300 -0.020 0.000 1.112 92 D CA -0.322 53.633 54.000 -0.075 0.000 0.850 92 D CB 1.133 41.962 40.800 0.050 0.000 1.399 92 D HN 0.154 nan 8.370 nan 0.000 0.503 93 Y N 2.287 122.657 120.300 0.117 0.000 2.310 93 Y HA 0.512 5.064 4.550 0.004 0.000 0.326 93 Y C 0.452 176.492 175.900 0.234 0.000 1.151 93 Y CA -0.632 57.533 58.100 0.108 0.000 1.195 93 Y CB 0.888 39.252 38.460 -0.160 0.000 1.210 93 Y HN 0.006 nan 8.280 nan 0.000 0.483 94 K N 2.148 122.800 120.400 0.419 0.000 2.427 94 K HA 0.594 4.917 4.320 0.004 0.000 0.252 94 K C -1.596 175.063 176.600 0.098 0.000 0.931 94 K CA -0.893 55.556 56.287 0.271 0.000 0.793 94 K CB 2.920 35.511 32.500 0.151 0.000 1.211 94 K HN 0.433 nan 8.250 nan 0.000 0.426 95 V N 1.498 121.420 119.914 0.013 0.000 2.326 95 V HA 0.512 4.635 4.120 0.004 0.000 0.281 95 V C -0.250 175.751 176.094 -0.156 0.000 1.015 95 V CA -0.472 61.691 62.300 -0.228 0.000 0.823 95 V CB 1.195 32.788 31.823 -0.384 0.000 1.009 95 V HN 0.810 nan 8.190 nan 0.000 0.436 96 S N 2.683 118.307 115.700 -0.126 0.000 2.558 96 S HA 0.351 4.823 4.470 0.004 0.000 0.277 96 S C 0.426 174.999 174.600 -0.045 0.000 1.143 96 S CA 0.092 58.246 58.200 -0.077 0.000 0.865 96 S CB 2.093 65.269 63.200 -0.040 0.000 1.102 96 S HN 0.970 nan 8.310 nan 0.000 0.454 97 V N 1.566 121.457 119.914 -0.039 0.000 3.041 97 V HA 0.339 4.461 4.120 0.004 0.000 0.260 97 V C 0.754 176.833 176.094 -0.025 0.000 1.105 97 V CA 1.415 63.703 62.300 -0.020 0.000 1.125 97 V CB -0.631 31.180 31.823 -0.020 0.000 0.730 97 V HN 0.898 nan 8.190 nan 0.000 0.479 98 S N 0.912 116.594 115.700 -0.031 0.000 2.709 98 S HA 0.442 4.914 4.470 0.004 0.000 0.302 98 S C 0.501 175.077 174.600 -0.039 0.000 1.127 98 S CA -0.135 58.040 58.200 -0.041 0.000 0.905 98 S CB 1.623 64.801 63.200 -0.038 0.000 1.151 98 S HN 0.494 nan 8.310 nan 0.000 0.510 99 N N 0.010 118.680 118.700 -0.051 0.000 2.336 99 N HA 0.057 4.799 4.740 0.004 0.000 0.189 99 N C 0.781 176.268 175.510 -0.037 0.000 1.113 99 N CA 0.226 53.248 53.050 -0.047 0.000 0.858 99 N CB -0.394 38.051 38.487 -0.070 0.000 0.970 99 N HN 0.767 nan 8.380 nan 0.000 0.471 100 E N 0.468 120.647 120.200 -0.034 0.000 2.051 100 E HA -0.099 4.254 4.350 0.004 0.000 0.192 100 E C 1.340 177.925 176.600 -0.026 0.000 0.991 100 E CA 1.142 57.524 56.400 -0.030 0.000 0.799 100 E CB -0.028 29.655 29.700 -0.029 0.000 0.748 100 E HN 0.315 nan 8.360 nan 0.000 0.449 101 S N 0.328 116.013 115.700 -0.025 0.000 2.374 101 S HA -0.166 4.306 4.470 0.004 0.000 0.227 101 S C 2.143 176.727 174.600 -0.027 0.000 1.037 101 S CA 1.269 59.454 58.200 -0.025 0.000 1.024 101 S CB -0.126 63.064 63.200 -0.016 0.000 0.861 101 S HN 0.169 nan 8.310 nan 0.000 0.456 102 S N 0.740 116.431 115.700 -0.014 0.000 2.356 102 S HA -0.071 4.401 4.470 0.004 0.000 0.223 102 S C 1.967 176.571 174.600 0.006 0.000 1.032 102 S CA 1.218 59.416 58.200 -0.003 0.000 1.005 102 S CB -0.416 62.787 63.200 0.005 0.000 0.867 102 S HN 0.359 nan 8.310 nan 0.000 0.449 103 V N 2.080 121.988 119.914 -0.009 0.000 2.407 103 V HA -0.158 3.964 4.120 0.004 0.000 0.248 103 V C 2.011 178.124 176.094 0.032 0.000 1.055 103 V CA 1.431 63.734 62.300 0.006 0.000 1.049 103 V CB -0.683 31.127 31.823 -0.022 0.000 0.662 103 V HN 0.450 nan 8.190 nan 0.000 0.455 104 I N -0.211 120.355 120.570 -0.007 0.000 2.202 104 I HA -0.202 3.971 4.170 0.004 0.000 0.242 104 I C 2.539 178.616 176.117 -0.067 0.000 1.091 104 I CA 1.785 63.071 61.300 -0.022 0.000 1.368 104 I CB -0.690 37.290 38.000 -0.033 0.000 1.058 104 I HN 0.299 nan 8.210 nan 0.000 0.410 105 T N 0.086 114.558 114.554 -0.137 0.000 2.708 105 T HA -0.254 4.099 4.350 0.004 0.000 0.266 105 T C 1.765 176.249 174.700 -0.360 0.000 1.037 105 T CA 1.560 63.438 62.100 -0.368 0.000 1.146 105 T CB -0.525 68.085 68.868 -0.431 0.000 0.865 105 T HN 0.331 nan 8.240 nan 0.000 0.435 106 Y N 2.342 122.516 120.300 -0.209 0.000 2.070 106 Y HA -0.239 4.313 4.550 0.004 0.000 0.280 106 Y C 2.209 178.123 175.900 0.025 0.000 1.148 106 Y CA 1.828 59.886 58.100 -0.070 0.000 1.125 106 Y CB -0.442 37.992 38.460 -0.043 0.000 0.975 106 Y HN 0.110 nan 8.280 nan 0.000 0.492 107 D N 0.175 120.691 120.400 0.193 0.000 2.116 107 D HA -0.222 4.420 4.640 0.004 0.000 0.193 107 D C 2.106 178.447 176.300 0.070 0.000 0.998 107 D CA 1.789 55.884 54.000 0.159 0.000 0.836 107 D CB -0.376 40.504 40.800 0.132 0.000 0.951 107 D HN 0.406 nan 8.370 nan 0.000 0.449 108 K N -0.597 119.819 120.400 0.026 0.000 2.026 108 K HA -0.171 4.151 4.320 0.004 0.000 0.208 108 K C 2.115 178.786 176.600 0.118 0.000 1.048 108 K CA 0.972 57.289 56.287 0.050 0.000 0.929 108 K CB -0.119 32.404 32.500 0.038 0.000 0.713 108 K HN 0.059 nan 8.250 nan 0.000 0.439 109 Y N -0.275 119.960 120.300 -0.109 0.000 2.200 109 Y HA -0.203 4.349 4.550 0.004 0.000 0.290 109 Y C 2.292 178.079 175.900 -0.187 0.000 1.137 109 Y CA 0.765 58.777 58.100 -0.147 0.000 1.163 109 Y CB -1.119 37.269 38.460 -0.119 0.000 0.988 109 Y HN 0.193 nan 8.280 nan 0.000 0.518 110 Y N 1.012 121.181 120.300 -0.218 0.000 2.097 110 Y HA -0.274 4.278 4.550 0.004 0.000 0.282 110 Y C 2.576 178.394 175.900 -0.138 0.000 1.152 110 Y CA 2.295 60.231 58.100 -0.273 0.000 1.136 110 Y CB -0.429 37.753 38.460 -0.464 0.000 0.975 110 Y HN 0.246 nan 8.280 nan 0.000 0.498 111 E N -0.158 120.001 120.200 -0.069 0.000 2.072 111 E HA -0.180 4.172 4.350 0.004 0.000 0.191 111 E C 1.948 178.438 176.600 -0.182 0.000 0.985 111 E CA 1.431 57.760 56.400 -0.120 0.000 0.801 111 E CB -0.317 29.380 29.700 -0.005 0.000 0.750 111 E HN 0.576 nan 8.360 nan 0.000 0.452 112 L N 0.382 121.507 121.223 -0.164 0.000 2.552 112 L HA -0.001 4.342 4.340 0.004 0.000 0.227 112 L C 1.976 178.660 176.870 -0.310 0.000 1.146 112 L CA 1.161 55.877 54.840 -0.207 0.000 0.858 112 L CB -0.029 41.916 42.059 -0.190 0.000 0.969 112 L HN 0.288 nan 8.230 nan 0.000 0.451 113 T N -5.630 108.725 114.554 -0.333 0.000 3.054 113 T HA 0.111 4.463 4.350 0.004 0.000 0.255 113 T C 1.775 176.309 174.700 -0.277 0.000 1.035 113 T CA -0.420 61.467 62.100 -0.356 0.000 0.941 113 T CB 0.195 68.880 68.868 -0.304 0.000 1.026 113 T HN -0.022 nan 8.240 nan 0.000 0.533 114 R N 2.196 122.512 120.500 -0.306 0.000 2.066 114 R HA 0.050 4.392 4.340 0.004 0.000 0.232 114 R C 2.067 178.265 176.300 -0.169 0.000 1.131 114 R CA 1.597 57.533 56.100 -0.273 0.000 0.955 114 R CB -1.184 28.940 30.300 -0.294 0.000 0.851 114 R HN 0.544 nan 8.270 nan 0.000 0.432 115 D N -0.180 120.127 120.400 -0.156 0.000 2.117 115 D HA -0.106 4.536 4.640 0.004 0.000 0.198 115 D C 1.656 177.901 176.300 -0.091 0.000 0.982 115 D CA 0.600 54.535 54.000 -0.109 0.000 0.828 115 D CB -0.047 40.691 40.800 -0.103 0.000 0.967 115 D HN 0.099 nan 8.370 nan 0.000 0.464 116 I N -0.150 120.355 120.570 -0.110 0.000 2.394 116 I HA -0.133 4.039 4.170 0.004 0.000 0.251 116 I C 2.142 178.241 176.117 -0.030 0.000 1.136 116 I CA 0.883 62.145 61.300 -0.063 0.000 1.425 116 I CB -0.610 37.352 38.000 -0.063 0.000 1.079 116 I HN -0.012 nan 8.210 nan 0.000 0.425 117 S N 0.299 115.971 115.700 -0.048 0.000 2.353 117 S HA -0.215 4.257 4.470 0.004 0.000 0.222 117 S C 1.822 176.408 174.600 -0.023 0.000 1.035 117 S CA 1.928 60.112 58.200 -0.027 0.000 1.025 117 S CB -0.435 62.736 63.200 -0.048 0.000 0.902 117 S HN 0.526 nan 8.310 nan 0.000 0.440 118 D N 0.870 121.247 120.400 -0.038 0.000 2.117 118 D HA -0.071 4.571 4.640 0.004 0.000 0.197 118 D C 2.276 178.565 176.300 -0.019 0.000 0.987 118 D CA 1.039 55.023 54.000 -0.027 0.000 0.829 118 D CB -0.358 40.421 40.800 -0.034 0.000 0.961 118 D HN 0.453 nan 8.370 nan 0.000 0.460 119 R N 0.071 120.556 120.500 -0.025 0.000 2.092 119 R HA 0.023 4.366 4.340 0.004 0.000 0.231 119 R C 2.364 178.657 176.300 -0.011 0.000 1.119 119 R CA 0.603 56.691 56.100 -0.019 0.000 0.970 119 R CB -0.210 30.076 30.300 -0.024 0.000 0.864 119 R HN 0.217 nan 8.270 nan 0.000 0.440 120 L N 0.379 121.597 121.223 -0.008 0.000 2.492 120 L HA 0.078 4.421 4.340 0.004 0.000 0.223 120 L C 0.300 177.175 176.870 0.009 0.000 1.132 120 L CA -0.003 54.835 54.840 -0.004 0.000 0.850 120 L CB 0.012 42.066 42.059 -0.009 0.000 0.966 120 L HN 0.061 nan 8.230 nan 0.000 0.454 121 S N 0.900 116.605 115.700 0.008 0.000 3.550 121 S HA -0.167 4.305 4.470 0.004 0.000 0.372 121 S C 0.009 174.628 174.600 0.032 0.000 0.966 121 S CA 0.516 58.726 58.200 0.016 0.000 1.229 121 S CB -1.616 61.595 63.200 0.018 0.000 0.917 121 S HN 0.320 nan 8.310 nan 0.000 0.496 122 I N 1.921 122.511 120.570 0.033 0.000 2.436 122 I HA 0.360 4.533 4.170 0.004 0.000 0.289 122 I C -2.223 173.916 176.117 0.037 0.000 1.010 122 I CA -2.555 58.780 61.300 0.058 0.000 1.098 122 I CB 2.135 40.183 38.000 0.079 0.000 1.266 122 I HN -0.086 nan 8.210 nan 0.000 0.434 123 P HA 0.230 nan 4.420 nan 0.000 0.271 123 P C -0.766 176.529 177.300 -0.009 0.000 1.216 123 P CA 0.204 63.309 63.100 0.009 0.000 0.771 123 P CB 0.810 32.511 31.700 0.002 0.000 0.864 124 I N 2.230 122.800 120.570 -0.001 0.000 2.411 124 I HA 0.272 4.444 4.170 0.004 0.000 0.284 124 I C 0.370 176.506 176.117 0.031 0.000 1.012 124 I CA -0.696 60.608 61.300 0.008 0.000 1.119 124 I CB 1.722 39.746 38.000 0.040 0.000 1.261 124 I HN 0.245 nan 8.210 nan 0.000 0.448 125 E N 6.976 127.173 120.200 -0.005 0.000 2.166 125 E HA 0.480 4.832 4.350 0.004 0.000 0.275 125 E C -1.139 175.568 176.600 0.177 0.000 0.941 125 E CA -0.504 55.950 56.400 0.090 0.000 0.784 125 E CB 1.133 30.833 29.700 0.000 0.000 1.115 125 E HN 0.300 nan 8.360 nan 0.000 0.399 126 I N 5.236 125.942 120.570 0.227 0.000 2.321 126 I HA 0.291 4.463 4.170 0.004 0.000 0.291 126 I C -0.704 175.582 176.117 0.282 0.000 0.998 126 I CA -0.856 60.571 61.300 0.212 0.000 1.227 126 I CB 1.050 39.064 38.000 0.024 0.000 1.368 126 I HN 0.316 nan 8.210 nan 0.000 0.466 127 V N 7.055 127.083 119.914 0.190 0.000 2.407 127 V HA 0.434 4.557 4.120 0.004 0.000 0.291 127 V C -0.021 176.103 176.094 0.050 0.000 1.018 127 V CA -0.574 61.769 62.300 0.072 0.000 0.842 127 V CB 2.251 33.942 31.823 -0.219 0.000 0.996 127 V HN 0.348 nan 8.190 nan 0.000 0.426 128 I N 6.156 126.783 120.570 0.095 0.000 2.330 128 I HA 0.465 4.637 4.170 0.004 0.000 0.289 128 I C -0.082 176.087 176.117 0.086 0.000 1.001 128 I CA -0.629 60.725 61.300 0.090 0.000 1.193 128 I CB 1.457 39.521 38.000 0.106 0.000 1.345 128 I HN 0.462 nan 8.210 nan 0.000 0.461 129 I N 6.546 127.186 120.570 0.117 0.000 2.330 129 I HA 0.365 4.537 4.170 0.004 0.000 0.286 129 I C 0.399 176.703 176.117 0.312 0.000 1.025 129 I CA -0.512 60.901 61.300 0.187 0.000 1.197 129 I CB 0.838 38.936 38.000 0.165 0.000 1.358 129 I HN 0.506 nan 8.210 nan 0.000 0.467 130 R N 7.032 127.668 120.500 0.226 0.000 2.393 130 R HA 0.653 4.995 4.340 0.004 0.000 0.310 130 R C -1.258 175.059 176.300 0.028 0.000 0.968 130 R CA -0.580 55.607 56.100 0.146 0.000 0.867 130 R CB 1.735 32.110 30.300 0.126 0.000 1.124 130 R HN 0.664 nan 8.270 nan 0.000 0.450 131 I N 3.161 123.569 120.570 -0.270 0.000 2.412 131 I HA 0.206 4.378 4.170 0.004 0.000 0.296 131 I C -0.758 175.252 176.117 -0.178 0.000 0.987 131 I CA -0.689 60.410 61.300 -0.336 0.000 1.180 131 I CB 1.490 39.045 38.000 -0.742 0.000 1.340 131 I HN 0.698 nan 8.210 nan 0.000 0.455 132 D N 9.527 129.897 120.400 -0.050 0.000 2.336 132 D HA 0.174 4.817 4.640 0.004 0.000 0.249 132 D C -1.769 174.541 176.300 0.017 0.000 1.213 132 D CA -1.890 52.118 54.000 0.013 0.000 0.870 132 D CB 1.659 42.519 40.800 0.099 0.000 1.076 132 D HN 0.326 nan 8.370 nan 0.000 0.483 133 P HA -0.099 nan 4.420 nan 0.000 0.228 133 P C 1.272 178.660 177.300 0.147 0.000 1.151 133 P CA 0.375 63.525 63.100 0.083 0.000 0.770 133 P CB 0.568 32.167 31.700 -0.170 0.000 0.786 134 V N 0.625 120.577 119.914 0.064 0.000 2.403 134 V HA -0.091 4.032 4.120 0.004 0.000 0.239 134 V C 2.744 178.856 176.094 0.030 0.000 1.041 134 V CA 2.085 64.408 62.300 0.039 0.000 1.051 134 V CB -1.408 30.424 31.823 0.015 0.000 0.704 134 V HN 0.227 nan 8.190 nan 0.000 0.472 135 S N 0.008 115.726 115.700 0.030 0.000 2.461 135 S HA -0.092 4.380 4.470 0.004 0.000 0.228 135 S C 1.256 175.859 174.600 0.005 0.000 1.005 135 S CA 0.682 58.893 58.200 0.019 0.000 0.942 135 S CB -0.253 62.968 63.200 0.035 0.000 0.776 135 S HN 0.552 nan 8.310 nan 0.000 0.514 136 R N 0.564 121.073 120.500 0.014 0.000 3.951 136 R HA -0.108 4.234 4.340 0.004 0.000 0.352 136 R C -1.322 174.941 176.300 -0.062 0.000 1.178 136 R CA 1.046 57.139 56.100 -0.011 0.000 0.949 136 R CB -2.361 27.919 30.300 -0.034 0.000 1.452 136 R HN 0.461 nan 8.270 nan 0.000 0.540 137 D N 0.521 120.866 120.400 -0.092 0.000 2.339 137 D HA 0.250 4.892 4.640 0.004 0.000 0.245 137 D C -0.003 176.067 176.300 -0.383 0.000 1.115 137 D CA -0.182 53.694 54.000 -0.208 0.000 0.917 137 D CB 0.810 41.485 40.800 -0.209 0.000 1.192 137 D HN -0.127 nan 8.370 nan 0.000 0.428 138 L N 2.720 123.718 121.223 -0.376 0.000 2.295 138 L HA 0.250 4.592 4.340 0.004 0.000 0.285 138 L C -0.649 175.971 176.870 -0.416 0.000 1.035 138 L CA -0.355 54.326 54.840 -0.266 0.000 0.806 138 L CB 0.859 42.889 42.059 -0.050 0.000 1.214 138 L HN 0.297 nan 8.230 nan 0.000 0.426 139 H N 6.227 125.335 119.070 0.062 0.000 2.744 139 H HA 0.532 5.090 4.556 0.004 0.000 0.339 139 H C -0.893 174.479 175.328 0.072 0.000 1.004 139 H CA -0.397 55.683 56.048 0.053 0.000 1.257 139 H CB 1.798 31.574 29.762 0.024 0.000 1.552 139 H HN 0.450 nan 8.280 nan 0.000 0.522 140 I N 3.129 123.812 120.570 0.189 0.000 2.499 140 I HA 0.062 4.234 4.170 0.004 0.000 0.288 140 I C 1.190 177.383 176.117 0.127 0.000 1.048 140 I CA -0.768 60.623 61.300 0.152 0.000 1.062 140 I CB 2.024 40.135 38.000 0.186 0.000 1.238 140 I HN 0.559 nan 8.210 nan 0.000 0.426 141 N N 2.885 121.639 118.700 0.089 0.000 2.216 141 N HA -0.106 4.636 4.740 0.004 0.000 0.183 141 N C 0.893 176.453 175.510 0.083 0.000 1.017 141 N CA 0.484 53.557 53.050 0.038 0.000 0.861 141 N CB 0.008 38.466 38.487 -0.048 0.000 0.986 141 N HN 0.474 nan 8.380 nan 0.000 0.428 142 S N 1.006 116.798 115.700 0.154 0.000 2.430 142 S HA 0.069 4.542 4.470 0.004 0.000 0.282 142 S C 0.482 175.229 174.600 0.244 0.000 1.186 142 S CA -0.638 57.697 58.200 0.224 0.000 1.060 142 S CB 0.350 63.739 63.200 0.315 0.000 0.966 142 S HN 0.097 nan 8.310 nan 0.000 0.501 143 D N 4.586 125.097 120.400 0.185 0.000 2.117 143 D HA -0.107 4.535 4.640 0.004 0.000 0.198 143 D C 1.916 178.332 176.300 0.193 0.000 0.982 143 D CA 0.888 54.983 54.000 0.159 0.000 0.828 143 D CB -0.071 40.795 40.800 0.110 0.000 0.967 143 D HN 0.617 nan 8.370 nan 0.000 0.464 144 R N -0.274 120.372 120.500 0.244 0.000 2.091 144 R HA -0.164 4.178 4.340 0.004 0.000 0.238 144 R C 2.276 178.770 176.300 0.324 0.000 1.136 144 R CA 0.975 57.248 56.100 0.288 0.000 0.959 144 R CB -0.351 30.161 30.300 0.353 0.000 0.856 144 R HN 0.125 nan 8.270 nan 0.000 0.437 145 F N 1.322 121.412 119.950 0.232 0.000 2.163 145 F HA -0.084 4.445 4.527 0.004 0.000 0.297 145 F C 1.902 177.768 175.800 0.111 0.000 1.094 145 F CA 1.472 59.523 58.000 0.085 0.000 1.290 145 F CB 0.048 39.111 39.000 0.104 0.000 1.017 145 F HN -0.125 nan 8.300 nan 0.000 0.483 146 K N 0.079 120.628 120.400 0.249 0.000 2.147 146 K HA -0.239 4.083 4.320 0.004 0.000 0.205 146 K C 2.051 178.665 176.600 0.025 0.000 1.049 146 K CA 1.573 57.940 56.287 0.133 0.000 0.936 146 K CB -0.325 32.275 32.500 0.166 0.000 0.722 146 K HN 0.412 nan 8.250 nan 0.000 0.446 147 E N 0.874 121.090 120.200 0.026 0.000 2.118 147 E HA -0.216 4.136 4.350 0.004 0.000 0.195 147 E C 1.870 178.399 176.600 -0.119 0.000 0.992 147 E CA 0.800 57.188 56.400 -0.020 0.000 0.804 147 E CB 0.083 29.794 29.700 0.019 0.000 0.741 147 E HN 0.058 nan 8.360 nan 0.000 0.458 148 L N -0.146 120.956 121.223 -0.203 0.000 2.093 148 L HA -0.065 4.278 4.340 0.004 0.000 0.208 148 L C 0.264 176.724 176.870 -0.683 0.000 1.085 148 L CA 1.547 56.128 54.840 -0.432 0.000 0.755 148 L CB -0.019 41.723 42.059 -0.528 0.000 0.904 148 L HN 0.191 nan 8.230 nan 0.000 0.435 149 Y N -0.501 119.570 120.300 -0.383 0.000 2.584 149 Y HA 0.315 4.868 4.550 0.004 0.000 0.358 149 Y C -1.635 174.170 175.900 -0.158 0.000 1.028 149 Y CA -1.777 56.139 58.100 -0.305 0.000 1.148 149 Y CB 0.502 38.684 38.460 -0.463 0.000 1.126 149 Y HN 0.062 nan 8.280 nan 0.000 0.658 150 P HA -0.025 nan 4.420 nan 0.000 0.236 150 P C 0.555 177.874 177.300 0.030 0.000 1.177 150 P CA 0.840 63.947 63.100 0.010 0.000 0.773 150 P CB 0.706 32.395 31.700 -0.018 0.000 0.878 151 T N 0.531 115.108 114.554 0.037 0.000 3.068 151 T HA 0.518 4.871 4.350 0.004 0.000 0.364 151 T C -0.832 173.898 174.700 0.050 0.000 1.161 151 T CA -0.581 61.539 62.100 0.034 0.000 1.155 151 T CB -0.681 68.195 68.868 0.014 0.000 1.060 151 T HN -0.193 nan 8.240 nan 0.000 0.513 152 I N 4.646 125.246 120.570 0.050 0.000 2.389 152 I HA 0.561 4.733 4.170 0.004 0.000 0.288 152 I C -0.681 175.451 176.117 0.025 0.000 0.999 152 I CA -1.167 60.160 61.300 0.044 0.000 1.129 152 I CB 2.155 40.189 38.000 0.057 0.000 1.288 152 I HN 0.242 nan 8.210 nan 0.000 0.444 153 V N 6.820 126.741 119.914 0.011 0.000 2.443 153 V HA 0.388 4.511 4.120 0.004 0.000 0.293 153 V C -0.243 175.845 176.094 -0.010 0.000 1.021 153 V CA -0.702 61.598 62.300 0.000 0.000 0.848 153 V CB 1.906 33.727 31.823 -0.005 0.000 0.998 153 V HN 0.415 nan 8.190 nan 0.000 0.424 154 V N 3.084 122.995 119.914 -0.005 0.000 2.304 154 V HA 0.364 4.486 4.120 0.004 0.000 0.278 154 V C -0.444 175.628 176.094 -0.036 0.000 1.018 154 V CA -0.297 61.992 62.300 -0.017 0.000 0.814 154 V CB 1.431 33.277 31.823 0.038 0.000 1.021 154 V HN 0.922 nan 8.190 nan 0.000 0.440 155 D N 5.526 125.897 120.400 -0.048 0.000 2.518 155 D HA 0.548 5.190 4.640 0.004 0.000 0.230 155 D C -0.207 176.053 176.300 -0.066 0.000 1.138 155 D CA -0.051 53.919 54.000 -0.051 0.000 0.964 155 D CB 0.294 41.073 40.800 -0.034 0.000 1.011 155 D HN 0.642 nan 8.370 nan 0.000 0.517 156 I N -0.539 119.963 120.570 -0.112 0.000 3.174 156 I HA 0.705 4.877 4.170 0.004 0.000 0.313 156 I C -0.983 174.990 176.117 -0.240 0.000 1.155 156 I CA -1.245 59.968 61.300 -0.146 0.000 0.977 156 I CB 2.299 40.153 38.000 -0.244 0.000 1.248 156 I HN 0.063 nan 8.210 nan 0.000 0.453 157 N N 0.575 119.136 118.700 -0.230 0.000 2.647 157 N HA 0.531 5.273 4.740 0.004 0.000 0.266 157 N C -1.302 174.062 175.510 -0.243 0.000 1.373 157 N CA -0.834 52.038 53.050 -0.297 0.000 0.807 157 N CB 1.150 39.590 38.487 -0.079 0.000 1.513 157 N HN 0.601 nan 8.380 nan 0.000 0.505 158 F N -0.370 119.723 119.950 0.238 0.000 2.855 158 F HA 0.447 4.975 4.527 0.003 0.000 0.317 158 F C 1.025 177.026 175.800 0.335 0.000 1.169 158 F CA -0.764 57.466 58.000 0.383 0.000 1.299 158 F CB -0.236 38.914 39.000 0.250 0.000 0.962 158 F HN 0.369 nan 8.300 nan 0.000 0.506 159 N N 0.460 119.341 118.700 0.302 0.000 2.166 159 N HA -0.157 4.585 4.740 0.004 0.000 0.186 159 N C 1.699 177.364 175.510 0.258 0.000 1.019 159 N CA 1.144 54.335 53.050 0.234 0.000 0.856 159 N CB -0.154 38.395 38.487 0.105 0.000 0.993 159 N HN 0.448 nan 8.380 nan 0.000 0.426 160 Q N -0.506 119.378 119.800 0.139 0.000 2.124 160 Q HA -0.055 4.287 4.340 0.004 0.000 0.202 160 Q C 1.519 177.516 176.000 -0.006 0.000 0.977 160 Q CA 1.203 57.038 55.803 0.052 0.000 0.850 160 Q CB -0.195 28.447 28.738 -0.160 0.000 0.901 160 Q HN 0.372 nan 8.270 nan 0.000 0.429 161 F N -0.858 119.193 119.950 0.169 0.000 2.163 161 F HA -0.103 4.427 4.527 0.006 0.000 0.297 161 F C 1.957 177.809 175.800 0.087 0.000 1.094 161 F CA 0.703 58.742 58.000 0.065 0.000 1.290 161 F CB -0.488 38.553 39.000 0.069 0.000 1.017 161 F HN 0.046 nan 8.300 nan 0.000 0.483 162 F N 1.557 121.642 119.950 0.224 0.000 2.095 162 F HA -0.254 4.274 4.527 0.002 0.000 0.298 162 F C 2.054 177.905 175.800 0.084 0.000 1.104 162 F CA 1.870 59.943 58.000 0.122 0.000 1.232 162 F CB -0.491 38.578 39.000 0.115 0.000 0.987 162 F HN -0.122 nan 8.300 nan 0.000 0.475 163 D N 0.720 121.239 120.400 0.197 0.000 2.097 163 D HA -0.160 4.482 4.640 0.004 0.000 0.197 163 D C 2.462 178.734 176.300 -0.046 0.000 0.984 163 D CA 1.616 55.658 54.000 0.071 0.000 0.826 163 D CB -0.646 40.278 40.800 0.207 0.000 0.973 163 D HN 0.346 nan 8.370 nan 0.000 0.460 164 L N 0.699 121.892 121.223 -0.049 0.000 2.042 164 L HA -0.187 4.155 4.340 0.004 0.000 0.210 164 L C 2.470 179.293 176.870 -0.079 0.000 1.076 164 L CA 1.230 55.993 54.840 -0.128 0.000 0.749 164 L CB -0.344 41.556 42.059 -0.265 0.000 0.893 164 L HN 0.009 nan 8.230 nan 0.000 0.432 165 K N -0.583 119.772 120.400 -0.074 0.000 2.147 165 K HA -0.203 4.120 4.320 0.004 0.000 0.205 165 K C 2.213 178.808 176.600 -0.008 0.000 1.049 165 K CA 1.083 57.364 56.287 -0.010 0.000 0.936 165 K CB 0.102 32.571 32.500 -0.052 0.000 0.722 165 K HN 0.289 nan 8.250 nan 0.000 0.446 166 Q N 0.693 120.371 119.800 -0.203 0.000 2.046 166 Q HA -0.131 4.212 4.340 0.004 0.000 0.200 166 Q C 2.274 178.264 176.000 -0.017 0.000 0.975 166 Q CA 1.204 56.899 55.803 -0.181 0.000 0.836 166 Q CB -0.193 28.351 28.738 -0.323 0.000 0.896 166 Q HN 0.398 nan 8.270 nan 0.000 0.428 167 L N 0.283 121.494 121.223 -0.019 0.000 2.012 167 L HA -0.240 4.102 4.340 0.004 0.000 0.210 167 L C 2.515 179.409 176.870 0.040 0.000 1.073 167 L CA 0.885 55.728 54.840 0.006 0.000 0.748 167 L CB -0.690 41.363 42.059 -0.011 0.000 0.891 167 L HN 0.220 nan 8.230 nan 0.000 0.431 168 L N -0.711 120.554 121.223 0.070 0.000 2.013 168 L HA -0.278 4.065 4.340 0.004 0.000 0.212 168 L C 2.327 179.234 176.870 0.062 0.000 1.073 168 L CA 1.962 56.848 54.840 0.076 0.000 0.753 168 L CB -0.662 41.442 42.059 0.076 0.000 0.890 168 L HN 0.118 nan 8.230 nan 0.000 0.432 169 Y N -0.650 119.678 120.300 0.047 0.000 2.509 169 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 169 Y C 2.488 178.413 175.900 0.042 0.000 1.133 169 Y CA 0.950 59.112 58.100 0.104 0.000 1.283 169 Y CB -0.006 38.526 38.460 0.119 0.000 1.001 169 Y HN 0.342 nan 8.280 nan 0.000 0.555 170 E N 0.225 120.490 120.200 0.107 0.000 2.107 170 E HA -0.203 4.150 4.350 0.004 0.000 0.191 170 E C 2.026 178.589 176.600 -0.062 0.000 0.982 170 E CA 0.957 57.372 56.400 0.026 0.000 0.809 170 E CB 0.080 29.782 29.700 0.004 0.000 0.756 170 E HN 0.297 nan 8.360 nan 0.000 0.459 171 K N -0.493 119.831 120.400 -0.127 0.000 2.137 171 K HA -0.023 4.300 4.320 0.004 0.000 0.202 171 K C 0.937 177.190 176.600 -0.578 0.000 1.052 171 K CA 0.813 56.886 56.287 -0.357 0.000 0.961 171 K CB 0.183 32.427 32.500 -0.427 0.000 0.741 171 K HN 0.026 nan 8.250 nan 0.000 0.452 172 F N -0.575 119.187 119.950 -0.313 0.000 2.678 172 F HA 0.277 4.807 4.527 0.004 0.000 0.305 172 F C 1.723 177.418 175.800 -0.175 0.000 1.090 172 F CA -0.120 57.629 58.000 -0.417 0.000 1.272 172 F CB 0.627 38.980 39.000 -1.078 0.000 1.060 172 F HN 0.085 nan 8.300 nan 0.000 0.576 173 G N -0.521 108.310 108.800 0.051 0.000 2.479 173 G HA2 -0.199 3.763 3.960 0.004 0.000 0.220 173 G HA3 -0.199 3.763 3.960 0.004 0.000 0.220 173 G C 1.142 176.121 174.900 0.131 0.000 1.115 173 G CA 0.924 46.119 45.100 0.159 0.000 0.757 173 G HN 0.249 nan 8.290 nan 0.000 0.560 174 D N -0.040 120.401 120.400 0.068 0.000 2.463 174 D HA 0.060 4.703 4.640 0.004 0.000 0.224 174 D C -0.571 175.770 176.300 0.069 0.000 1.174 174 D CA -0.134 53.901 54.000 0.059 0.000 0.829 174 D CB 0.564 41.376 40.800 0.021 0.000 0.993 174 D HN 0.097 nan 8.370 nan 0.000 0.497 175 D N 1.475 121.948 120.400 0.123 0.000 2.443 175 D HA 0.014 4.656 4.640 0.004 0.000 0.221 175 D C 1.196 177.594 176.300 0.163 0.000 1.097 175 D CA -0.235 53.855 54.000 0.149 0.000 0.865 175 D CB 1.237 42.171 40.800 0.222 0.000 1.034 175 D HN -0.002 nan 8.370 nan 0.000 0.511 176 E N 2.880 123.140 120.200 0.100 0.000 2.097 176 E HA -0.237 4.116 4.350 0.004 0.000 0.196 176 E C 1.094 177.734 176.600 0.065 0.000 1.000 176 E CA 1.290 57.733 56.400 0.071 0.000 0.804 176 E CB 0.297 30.023 29.700 0.045 0.000 0.740 176 E HN 0.560 nan 8.360 nan 0.000 0.454 177 E N -0.549 119.701 120.200 0.083 0.000 2.085 177 E HA -0.205 4.148 4.350 0.004 0.000 0.194 177 E C 1.869 178.514 176.600 0.075 0.000 0.994 177 E CA 1.271 57.712 56.400 0.068 0.000 0.801 177 E CB -0.236 29.509 29.700 0.074 0.000 0.743 177 E HN 0.348 nan 8.360 nan 0.000 0.453 178 F N 1.297 121.231 119.950 -0.026 0.000 2.146 178 F HA -0.110 4.420 4.527 0.005 0.000 0.298 178 F C 1.967 177.718 175.800 -0.082 0.000 1.096 178 F CA 1.030 58.977 58.000 -0.088 0.000 1.275 178 F CB -0.212 38.720 39.000 -0.114 0.000 1.008 178 F HN -0.093 nan 8.300 nan 0.000 0.480 179 L N -0.004 121.108 121.223 -0.185 0.000 2.127 179 L HA -0.187 4.155 4.340 0.004 0.000 0.211 179 L C 1.596 178.340 176.870 -0.209 0.000 1.089 179 L CA 1.100 55.804 54.840 -0.227 0.000 0.757 179 L CB -0.547 41.519 42.059 0.011 0.000 0.899 179 L HN 0.221 nan 8.230 nan 0.000 0.434 180 L N -0.663 120.475 121.223 -0.141 0.000 2.965 180 L HA 0.154 4.496 4.340 0.004 0.000 0.254 180 L C 0.413 177.217 176.870 -0.110 0.000 1.220 180 L CA -0.270 54.510 54.840 -0.102 0.000 1.023 180 L CB 0.167 42.198 42.059 -0.047 0.000 1.355 180 L HN -0.017 nan 8.230 nan 0.000 0.545 181 K N 1.044 121.342 120.400 -0.171 0.000 2.322 181 K HA 0.277 4.599 4.320 0.004 0.000 0.283 181 K C -0.414 176.116 176.600 -0.117 0.000 1.042 181 K CA -0.212 56.000 56.287 -0.125 0.000 0.958 181 K CB 1.150 33.575 32.500 -0.125 0.000 0.984 181 K HN -0.173 nan 8.250 nan 0.000 0.473 182 V N 4.118 123.989 119.914 -0.070 0.000 2.488 182 V HA 0.614 4.736 4.120 0.004 0.000 0.277 182 V C 0.114 176.181 176.094 -0.044 0.000 1.046 182 V CA 0.533 62.800 62.300 -0.054 0.000 0.986 182 V CB 0.184 31.985 31.823 -0.037 0.000 0.989 182 V HN 1.001 nan 8.190 nan 0.000 0.475 183 A N 0.000 122.795 122.820 -0.042 0.000 2.254 183 A HA 0.000 4.322 4.320 0.004 0.000 0.244 183 A CA 0.000 nan 52.037 nan 0.000 0.836 183 A CB 0.000 19.002 19.000 0.004 0.000 0.831 183 A HN 0.000 nan 8.150 nan 0.000 0.486