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 2yyu_1_A DATA FIRST_RESID 5 DATA SEQUENCE TPFIVALDFP SKQEVERFLR PFAGTPLFVK VGMELYYQEG PAIVAFLKEQ DATA SEQUENCE GHAVFLDLKL HDIPNTVKQA MKGLARVGAD LVNVHAAGGR RMMEAAIEGL DATA SEQUENCE DAGTPSGRMR PRCIAVTQLT STDERMLHEE LWISRPLVET VAHYAALAKE DATA SEQUENCE SGLDGVVCSA NEAAFIKERC GASFLAVTPG IRFADXXXXX XXRVVTPRKA DATA SEQUENCE RALGSDYIVI GRSLTRAADP LRTYARLQHE WN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.644 174.700 -0.093 0.000 1.109 5 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 5 T CB 0.000 68.902 68.868 0.057 0.000 0.612 6 P HA 0.301 nan 4.420 nan 0.000 0.261 6 P C -0.183 176.903 177.300 -0.356 0.000 1.268 6 P CA -0.251 62.515 63.100 -0.557 0.000 0.833 6 P CB -0.015 31.040 31.700 -1.074 0.000 1.231 7 F N 0.864 120.785 119.950 -0.048 0.000 2.404 7 F HA 0.430 4.957 4.527 0.001 0.000 0.345 7 F C 0.950 176.778 175.800 0.047 0.000 1.110 7 F CA -1.118 56.860 58.000 -0.038 0.000 1.130 7 F CB 1.194 40.168 39.000 -0.043 0.000 1.129 7 F HN -0.346 nan 8.300 nan 0.000 0.500 8 I N 3.943 124.584 120.570 0.119 0.000 2.410 8 I HA 0.260 4.430 4.170 0.001 0.000 0.286 8 I C -0.939 175.153 176.117 -0.042 0.000 1.009 8 I CA -0.854 60.376 61.300 -0.117 0.000 1.111 8 I CB 1.835 39.615 38.000 -0.366 0.000 1.262 8 I HN 0.255 nan 8.210 nan 0.000 0.443 9 V N 6.114 126.010 119.914 -0.030 0.000 2.368 9 V HA 0.328 4.449 4.120 0.001 0.000 0.266 9 V C 0.781 176.800 176.094 -0.125 0.000 1.045 9 V CA -0.574 61.698 62.300 -0.048 0.000 0.899 9 V CB 1.231 33.041 31.823 -0.022 0.000 1.006 9 V HN 0.823 nan 8.190 nan 0.000 0.470 10 A N 6.702 129.421 122.820 -0.168 0.000 2.438 10 A HA 0.415 4.736 4.320 0.001 0.000 0.280 10 A C 0.259 177.660 177.584 -0.305 0.000 1.160 10 A CA -0.152 51.748 52.037 -0.228 0.000 0.821 10 A CB -0.316 18.546 19.000 -0.230 0.000 1.101 10 A HN 0.871 nan 8.150 nan 0.000 0.515 11 L N 3.511 124.592 121.223 -0.236 0.000 2.480 11 L HA 0.121 4.461 4.340 0.001 0.000 0.243 11 L C -0.362 176.324 176.870 -0.306 0.000 1.315 11 L CA -0.270 54.453 54.840 -0.194 0.000 1.231 11 L CB -0.229 41.863 42.059 0.055 0.000 1.444 11 L HN 0.559 nan 8.230 nan 0.000 0.409 12 D N 2.096 122.126 120.400 -0.616 0.000 2.619 12 D HA 0.229 4.870 4.640 0.001 0.000 0.224 12 D C -0.278 175.628 176.300 -0.656 0.000 1.133 12 D CA 0.380 54.076 54.000 -0.507 0.000 1.017 12 D CB 0.054 40.603 40.800 -0.419 0.000 1.077 12 D HN 0.057 nan 8.370 nan 0.000 0.503 13 F N 0.765 120.642 119.950 -0.121 0.000 2.556 13 F HA 0.307 4.834 4.527 0.000 0.000 0.327 13 F C -1.129 174.634 175.800 -0.061 0.000 1.059 13 F CA -2.240 55.707 58.000 -0.089 0.000 0.953 13 F CB 1.327 40.278 39.000 -0.082 0.000 1.227 13 F HN -0.133 nan 8.300 nan 0.000 0.478 14 P HA -0.036 nan 4.420 nan 0.000 0.217 14 P C -0.022 177.313 177.300 0.059 0.000 1.151 14 P CA 1.149 64.294 63.100 0.075 0.000 0.828 14 P CB 0.538 32.274 31.700 0.060 0.000 0.788 15 S N -2.595 113.142 115.700 0.062 0.000 2.752 15 S HA 0.328 4.798 4.470 0.001 0.000 0.284 15 S C 0.941 175.533 174.600 -0.013 0.000 1.189 15 S CA -0.763 57.446 58.200 0.016 0.000 0.835 15 S CB 1.660 64.853 63.200 -0.011 0.000 1.192 15 S HN -0.101 nan 8.310 nan 0.000 0.506 16 K N 0.349 120.710 120.400 -0.064 0.000 2.103 16 K HA -0.192 4.128 4.320 0.001 0.000 0.207 16 K C 2.157 178.658 176.600 -0.165 0.000 1.048 16 K CA 1.848 58.049 56.287 -0.144 0.000 0.930 16 K CB -0.475 31.883 32.500 -0.237 0.000 0.716 16 K HN 0.666 nan 8.250 nan 0.000 0.444 17 Q N 0.429 120.152 119.800 -0.127 0.000 2.077 17 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 17 Q C 1.520 177.444 176.000 -0.127 0.000 0.989 17 Q CA 2.202 57.938 55.803 -0.112 0.000 0.853 17 Q CB 0.051 28.744 28.738 -0.075 0.000 0.907 17 Q HN 0.328 nan 8.270 nan 0.000 0.418 18 E N -0.535 119.577 120.200 -0.147 0.000 2.106 18 E HA -0.115 4.235 4.350 0.001 0.000 0.192 18 E C 1.953 178.224 176.600 -0.548 0.000 0.984 18 E CA 1.105 57.327 56.400 -0.297 0.000 0.806 18 E CB -0.074 29.492 29.700 -0.223 0.000 0.750 18 E HN 0.191 nan 8.360 nan 0.000 0.458 19 V N 1.185 120.883 119.914 -0.360 0.000 2.343 19 V HA -0.264 3.856 4.120 0.001 0.000 0.247 19 V C 1.961 178.050 176.094 -0.008 0.000 1.051 19 V CA 1.944 64.120 62.300 -0.207 0.000 1.036 19 V CB -0.456 31.389 31.823 0.035 0.000 0.654 19 V HN 0.275 nan 8.190 nan 0.000 0.451 20 E N -0.044 120.147 120.200 -0.015 0.000 2.051 20 E HA -0.266 4.084 4.350 0.001 0.000 0.192 20 E C 2.431 179.062 176.600 0.052 0.000 0.991 20 E CA 1.427 57.877 56.400 0.084 0.000 0.799 20 E CB -0.247 29.447 29.700 -0.009 0.000 0.748 20 E HN 0.450 nan 8.360 nan 0.000 0.449 21 R N 0.335 120.819 120.500 -0.026 0.000 2.083 21 R HA -0.196 4.144 4.340 0.001 0.000 0.237 21 R C 2.287 178.597 176.300 0.015 0.000 1.137 21 R CA 1.587 57.676 56.100 -0.020 0.000 0.951 21 R CB -0.364 29.906 30.300 -0.050 0.000 0.851 21 R HN 0.184 nan 8.270 nan 0.000 0.434 22 F N 1.071 120.916 119.950 -0.176 0.000 2.134 22 F HA -0.112 4.415 4.527 0.000 0.000 0.299 22 F C 1.677 177.553 175.800 0.126 0.000 1.097 22 F CA 1.408 59.365 58.000 -0.071 0.000 1.264 22 F CB -0.139 38.709 39.000 -0.252 0.000 1.001 22 F HN -0.001 nan 8.300 nan 0.000 0.479 23 L N -0.186 121.056 121.223 0.032 0.000 2.291 23 L HA -0.082 4.258 4.340 0.001 0.000 0.214 23 L C 2.560 179.481 176.870 0.085 0.000 1.120 23 L CA 0.715 55.581 54.840 0.044 0.000 0.799 23 L CB -0.667 41.493 42.059 0.169 0.000 0.925 23 L HN 0.105 nan 8.230 nan 0.000 0.446 24 R N 0.819 121.339 120.500 0.033 0.000 2.112 24 R HA -0.209 4.131 4.340 0.001 0.000 0.242 24 R C -0.360 175.903 176.300 -0.062 0.000 1.137 24 R CA 2.189 58.293 56.100 0.007 0.000 0.944 24 R CB -1.141 29.154 30.300 -0.009 0.000 0.857 24 R HN 0.233 nan 8.270 nan 0.000 0.435 25 P HA -0.133 nan 4.420 nan 0.000 0.219 25 P C 0.258 177.298 177.300 -0.433 0.000 1.146 25 P CA 1.247 64.139 63.100 -0.346 0.000 0.808 25 P CB 0.030 31.414 31.700 -0.527 0.000 0.779 26 F N -1.200 118.645 119.950 -0.176 0.000 2.731 26 F HA 0.263 4.791 4.527 0.001 0.000 0.304 26 F C 2.099 177.873 175.800 -0.043 0.000 1.133 26 F CA -0.032 57.886 58.000 -0.137 0.000 1.380 26 F CB -1.042 37.833 39.000 -0.208 0.000 1.079 26 F HN -0.112 nan 8.300 nan 0.000 0.550 27 A N 0.544 123.402 122.820 0.064 0.000 1.915 27 A HA -0.199 4.121 4.320 0.001 0.000 0.220 27 A C 2.272 179.864 177.584 0.014 0.000 1.198 27 A CA 1.865 53.923 52.037 0.035 0.000 0.647 27 A CB -1.287 17.711 19.000 -0.003 0.000 0.825 27 A HN 0.386 nan 8.150 nan 0.000 0.456 28 G N -0.928 107.877 108.800 0.008 0.000 3.943 28 G HA2 0.456 4.417 3.960 0.001 0.000 0.275 28 G HA3 0.456 4.417 3.960 0.001 0.000 0.275 28 G C -0.280 174.646 174.900 0.043 0.000 1.234 28 G CA 0.526 45.631 45.100 0.009 0.000 1.522 28 G HN 0.270 nan 8.290 nan 0.000 0.636 29 T N 1.049 115.651 114.554 0.079 0.000 3.755 29 T HA 0.242 4.592 4.350 0.001 0.000 0.327 29 T C -2.976 171.810 174.700 0.144 0.000 0.801 29 T CA -0.713 61.463 62.100 0.126 0.000 1.026 29 T CB 2.489 71.471 68.868 0.190 0.000 1.040 29 T HN -0.043 nan 8.240 nan 0.000 0.470 30 P HA 0.343 nan 4.420 nan 0.000 0.265 30 P C -0.704 176.720 177.300 0.207 0.000 1.193 30 P CA -0.189 62.968 63.100 0.094 0.000 0.765 30 P CB 0.565 32.283 31.700 0.030 0.000 0.823 31 L N 2.541 124.007 121.223 0.405 0.000 2.333 31 L HA 0.536 4.876 4.340 0.001 0.000 0.263 31 L C -0.566 176.454 176.870 0.250 0.000 1.014 31 L CA -0.903 54.051 54.840 0.191 0.000 0.820 31 L CB 1.590 43.554 42.059 -0.159 0.000 1.352 31 L HN 0.241 nan 8.230 nan 0.000 0.421 32 F N 3.548 123.519 119.950 0.035 0.000 2.308 32 F HA 0.512 5.039 4.527 0.000 0.000 0.370 32 F C -0.234 175.561 175.800 -0.009 0.000 1.100 32 F CA -1.347 56.659 58.000 0.009 0.000 1.108 32 F CB 0.910 39.897 39.000 -0.023 0.000 1.293 32 F HN 0.092 nan 8.300 nan 0.000 0.478 33 V N 3.224 123.278 119.914 0.233 0.000 2.834 33 V HA 0.618 4.738 4.120 0.001 0.000 0.313 33 V C -0.742 175.341 176.094 -0.018 0.000 1.060 33 V CA -1.027 61.286 62.300 0.022 0.000 0.989 33 V CB 1.846 33.658 31.823 -0.017 0.000 1.041 33 V HN 0.681 nan 8.190 nan 0.000 0.459 34 K N 2.169 122.499 120.400 -0.117 0.000 2.274 34 K HA 0.703 5.023 4.320 0.001 0.000 0.262 34 K C -1.618 174.851 176.600 -0.219 0.000 0.961 34 K CA -0.645 55.505 56.287 -0.229 0.000 0.833 34 K CB 1.957 34.253 32.500 -0.340 0.000 1.102 34 K HN 0.709 nan 8.250 nan 0.000 0.436 35 V N 4.018 123.794 119.914 -0.230 0.000 2.328 35 V HA 0.406 4.526 4.120 0.001 0.000 0.278 35 V C 0.692 176.629 176.094 -0.261 0.000 1.021 35 V CA -0.577 61.629 62.300 -0.156 0.000 0.838 35 V CB 1.093 32.890 31.823 -0.042 0.000 0.999 35 V HN 0.972 nan 8.190 nan 0.000 0.447 36 G N 3.150 111.807 108.800 -0.238 0.000 2.532 36 G HA2 0.448 4.408 3.960 0.001 0.000 0.291 36 G HA3 0.448 4.408 3.960 0.001 0.000 0.291 36 G C 0.825 175.565 174.900 -0.267 0.000 1.349 36 G CA -0.707 44.224 45.100 -0.282 0.000 1.038 36 G HN 0.554 nan 8.290 nan 0.000 0.518 37 M N -0.871 118.504 119.600 -0.376 0.000 2.065 37 M HA -0.095 4.385 4.480 0.001 0.000 0.259 37 M C 2.369 178.327 176.300 -0.571 0.000 1.069 37 M CA 1.932 56.795 55.300 -0.728 0.000 1.110 37 M CB -0.385 31.808 32.600 -0.680 0.000 1.328 37 M HN 0.811 nan 8.290 nan 0.000 0.405 38 E N 0.730 120.763 120.200 -0.278 0.000 2.033 38 E HA -0.274 4.076 4.350 0.001 0.000 0.199 38 E C 1.948 178.515 176.600 -0.054 0.000 1.011 38 E CA 1.683 58.009 56.400 -0.123 0.000 0.815 38 E CB -0.127 29.518 29.700 -0.092 0.000 0.755 38 E HN 0.319 nan 8.360 nan 0.000 0.451 39 L N 0.007 121.202 121.223 -0.046 0.000 2.056 39 L HA -0.136 4.204 4.340 0.001 0.000 0.207 39 L C 2.251 179.167 176.870 0.077 0.000 1.078 39 L CA 1.743 56.599 54.840 0.025 0.000 0.749 39 L CB -0.844 41.239 42.059 0.041 0.000 0.901 39 L HN 0.263 nan 8.230 nan 0.000 0.433 40 Y N -1.211 119.055 120.300 -0.056 0.000 2.242 40 Y HA -0.262 4.289 4.550 0.001 0.000 0.291 40 Y C 2.191 178.208 175.900 0.194 0.000 1.137 40 Y CA 1.667 59.788 58.100 0.034 0.000 1.181 40 Y CB -0.332 38.126 38.460 -0.004 0.000 0.989 40 Y HN 0.256 nan 8.280 nan 0.000 0.527 41 Y N -0.320 119.976 120.300 -0.006 0.000 2.497 41 Y HA -0.134 4.416 4.550 0.000 0.000 0.292 41 Y C 2.430 178.273 175.900 -0.095 0.000 1.137 41 Y CA 1.239 59.298 58.100 -0.069 0.000 1.285 41 Y CB -0.891 37.569 38.460 -0.000 0.000 0.991 41 Y HN 0.315 nan 8.280 nan 0.000 0.556 42 Q N 0.182 120.030 119.800 0.081 0.000 2.297 42 Q HA -0.027 4.314 4.340 0.001 0.000 0.203 42 Q C 1.485 177.467 176.000 -0.030 0.000 0.931 42 Q CA 1.317 57.133 55.803 0.021 0.000 0.885 42 Q CB 0.253 29.006 28.738 0.026 0.000 0.991 42 Q HN 0.190 nan 8.270 nan 0.000 0.498 43 E N -0.663 119.503 120.200 -0.057 0.000 2.330 43 E HA 0.282 4.633 4.350 0.001 0.000 0.200 43 E C 0.743 177.253 176.600 -0.151 0.000 0.922 43 E CA 0.771 57.125 56.400 -0.077 0.000 0.935 43 E CB 0.500 30.181 29.700 -0.030 0.000 0.917 43 E HN 0.333 nan 8.360 nan 0.000 0.491 44 G N 2.010 110.604 108.800 -0.345 0.000 2.698 44 G HA2 -0.195 3.765 3.960 0.001 0.000 0.225 44 G HA3 -0.195 3.765 3.960 0.001 0.000 0.225 44 G C -2.006 172.652 174.900 -0.404 0.000 1.345 44 G CA -0.137 44.652 45.100 -0.519 0.000 0.871 44 G HN -0.018 nan 8.290 nan 0.000 0.540 45 P HA -0.080 nan 4.420 nan 0.000 0.223 45 P C 1.828 179.227 177.300 0.165 0.000 1.144 45 P CA 2.390 65.617 63.100 0.211 0.000 0.783 45 P CB -0.255 31.554 31.700 0.181 0.000 0.771 46 A N 0.296 123.161 122.820 0.075 0.000 1.933 46 A HA -0.187 4.134 4.320 0.001 0.000 0.218 46 A C 2.178 179.851 177.584 0.150 0.000 1.175 46 A CA 1.467 53.558 52.037 0.089 0.000 0.628 46 A CB -1.565 17.455 19.000 0.034 0.000 0.814 46 A HN 0.186 nan 8.150 nan 0.000 0.444 47 I N -0.189 120.469 120.570 0.148 0.000 2.335 47 I HA -0.174 3.996 4.170 0.001 0.000 0.251 47 I C 2.189 178.480 176.117 0.289 0.000 1.129 47 I CA 1.293 62.719 61.300 0.210 0.000 1.402 47 I CB -0.122 37.989 38.000 0.185 0.000 1.069 47 I HN 0.120 nan 8.210 nan 0.000 0.424 48 V N 0.919 120.993 119.914 0.266 0.000 2.270 48 V HA -0.233 3.887 4.120 0.001 0.000 0.245 48 V C 2.737 178.938 176.094 0.179 0.000 1.043 48 V CA 1.717 64.147 62.300 0.216 0.000 1.014 48 V CB -1.558 30.385 31.823 0.200 0.000 0.645 48 V HN 0.535 nan 8.190 nan 0.000 0.447 49 A N -0.112 122.811 122.820 0.173 0.000 1.908 49 A HA -0.277 4.043 4.320 0.001 0.000 0.218 49 A C 2.119 179.790 177.584 0.145 0.000 1.181 49 A CA 2.284 54.401 52.037 0.133 0.000 0.627 49 A CB -0.768 18.306 19.000 0.124 0.000 0.818 49 A HN 0.547 nan 8.150 nan 0.000 0.445 50 F N 0.716 120.708 119.950 0.069 0.000 2.026 50 F HA -0.186 4.341 4.527 0.000 0.000 0.296 50 F C 1.953 177.806 175.800 0.089 0.000 1.133 50 F CA 1.985 60.026 58.000 0.067 0.000 1.188 50 F CB -0.632 38.407 39.000 0.066 0.000 0.968 50 F HN 0.153 nan 8.300 nan 0.000 0.476 51 L N 0.322 121.548 121.223 0.005 0.000 2.021 51 L HA -0.317 4.024 4.340 0.001 0.000 0.215 51 L C 2.527 179.362 176.870 -0.059 0.000 1.074 51 L CA 2.075 56.890 54.840 -0.042 0.000 0.760 51 L CB -0.887 41.273 42.059 0.167 0.000 0.889 51 L HN 0.169 nan 8.230 nan 0.000 0.433 52 K N 0.104 120.495 120.400 -0.015 0.000 2.032 52 K HA -0.209 4.111 4.320 0.001 0.000 0.209 52 K C 1.915 178.449 176.600 -0.110 0.000 1.048 52 K CA 1.664 57.931 56.287 -0.033 0.000 0.927 52 K CB -0.217 32.284 32.500 0.002 0.000 0.712 52 K HN 0.346 nan 8.250 nan 0.000 0.441 53 E N 0.543 120.663 120.200 -0.132 0.000 2.396 53 E HA -0.170 4.180 4.350 0.001 0.000 0.200 53 E C 1.293 177.750 176.600 -0.238 0.000 1.023 53 E CA 0.646 56.955 56.400 -0.152 0.000 0.857 53 E CB 0.142 29.776 29.700 -0.109 0.000 0.775 53 E HN 0.273 nan 8.360 nan 0.000 0.525 54 Q N -0.761 118.835 119.800 -0.339 0.000 2.247 54 Q HA 0.114 4.455 4.340 0.001 0.000 0.204 54 Q C 0.830 176.512 176.000 -0.531 0.000 0.872 54 Q CA 0.480 56.046 55.803 -0.395 0.000 0.951 54 Q CB 1.315 29.813 28.738 -0.400 0.000 1.099 54 Q HN 0.338 nan 8.270 nan 0.000 0.501 55 G N 1.912 110.486 108.800 -0.376 0.000 2.225 55 G HA2 -0.201 3.760 3.960 0.001 0.000 0.264 55 G HA3 -0.201 3.760 3.960 0.001 0.000 0.264 55 G C -0.277 174.385 174.900 -0.397 0.000 1.060 55 G CA -0.008 44.887 45.100 -0.341 0.000 0.833 55 G HN 0.350 nan 8.290 nan 0.000 0.498 56 H N -0.455 118.575 119.070 -0.065 0.000 2.569 56 H HA 0.734 5.290 4.556 0.000 0.000 0.357 56 H C 0.522 175.837 175.328 -0.021 0.000 1.153 56 H CA -0.015 56.014 56.048 -0.031 0.000 1.193 56 H CB 1.881 31.636 29.762 -0.012 0.000 1.602 56 H HN 0.550 nan 8.280 nan 0.000 0.523 57 A N 2.105 124.996 122.820 0.118 0.000 2.316 57 A HA 0.513 4.833 4.320 0.001 0.000 0.284 57 A C -0.260 177.465 177.584 0.234 0.000 1.115 57 A CA -0.474 51.556 52.037 -0.012 0.000 0.812 57 A CB 0.454 19.184 19.000 -0.449 0.000 1.064 57 A HN 0.375 nan 8.150 nan 0.000 0.489 58 V N 2.633 122.679 119.914 0.221 0.000 2.487 58 V HA 0.388 4.509 4.120 0.001 0.000 0.298 58 V C -1.017 175.309 176.094 0.386 0.000 1.028 58 V CA -0.407 62.066 62.300 0.288 0.000 0.860 58 V CB 1.436 33.355 31.823 0.160 0.000 0.991 58 V HN 0.775 nan 8.190 nan 0.000 0.427 59 F N 6.723 126.747 119.950 0.124 0.000 2.332 59 F HA 0.589 5.116 4.527 0.001 0.000 0.368 59 F C -0.669 175.073 175.800 -0.095 0.000 1.110 59 F CA -1.986 56.001 58.000 -0.022 0.000 1.087 59 F CB 1.234 40.063 39.000 -0.284 0.000 1.235 59 F HN 0.374 nan 8.300 nan 0.000 0.470 60 L N 6.612 127.914 121.223 0.131 0.000 2.312 60 L HA 0.247 4.587 4.340 0.001 0.000 0.287 60 L C -0.375 176.302 176.870 -0.322 0.000 1.091 60 L CA 0.082 54.805 54.840 -0.195 0.000 0.846 60 L CB -0.182 41.750 42.059 -0.211 0.000 1.219 60 L HN 0.525 nan 8.230 nan 0.000 0.439 61 D N 4.614 124.602 120.400 -0.686 0.000 2.494 61 D HA 0.154 4.795 4.640 0.001 0.000 0.217 61 D C 0.539 176.628 176.300 -0.351 0.000 1.153 61 D CA 0.165 53.738 54.000 -0.712 0.000 0.954 61 D CB 0.255 40.437 40.800 -1.031 0.000 1.034 61 D HN 0.587 nan 8.370 nan 0.000 0.518 62 L N 2.141 123.250 121.223 -0.191 0.000 2.731 62 L HA 0.212 4.552 4.340 0.001 0.000 0.240 62 L C 0.735 177.613 176.870 0.012 0.000 1.120 62 L CA -0.363 54.424 54.840 -0.089 0.000 0.913 62 L CB -0.035 42.005 42.059 -0.032 0.000 1.213 62 L HN 0.247 nan 8.230 nan 0.000 0.515 63 K N 1.587 121.984 120.400 -0.006 0.000 3.490 63 K HA -0.193 4.127 4.320 0.001 0.000 0.273 63 K C -0.564 176.157 176.600 0.202 0.000 0.916 63 K CA 0.119 56.424 56.287 0.029 0.000 0.718 63 K CB -1.518 30.980 32.500 -0.003 0.000 1.477 63 K HN 0.087 nan 8.250 nan 0.000 0.452 64 L N 1.219 122.533 121.223 0.151 0.000 2.540 64 L HA 0.054 4.394 4.340 0.001 0.000 0.276 64 L C 0.764 177.798 176.870 0.274 0.000 1.212 64 L CA 1.077 56.030 54.840 0.188 0.000 0.893 64 L CB 0.153 42.286 42.059 0.124 0.000 1.138 64 L HN 0.296 nan 8.230 nan 0.000 0.491 65 H N 2.902 122.055 119.070 0.138 0.000 3.162 65 H HA 0.342 4.898 4.556 0.000 0.000 0.309 65 H C -1.442 173.916 175.328 0.050 0.000 1.156 65 H CA -0.420 55.688 56.048 0.101 0.000 1.586 65 H CB 0.736 30.531 29.762 0.055 0.000 1.740 65 H HN 0.715 nan 8.280 nan 0.000 0.525 66 D N 3.174 123.692 120.400 0.196 0.000 2.768 66 D HA 0.124 4.764 4.640 0.001 0.000 0.327 66 D C 0.015 176.361 176.300 0.077 0.000 1.302 66 D CA -0.497 53.544 54.000 0.068 0.000 0.897 66 D CB 1.954 42.788 40.800 0.056 0.000 1.420 66 D HN 0.541 nan 8.370 nan 0.000 0.494 67 I N -1.364 119.229 120.570 0.039 0.000 2.993 67 I HA 0.217 4.387 4.170 0.001 0.000 0.286 67 I C -1.694 174.449 176.117 0.043 0.000 1.215 67 I CA -1.160 60.163 61.300 0.037 0.000 1.393 67 I CB 0.131 38.143 38.000 0.020 0.000 1.371 67 I HN 0.159 nan 8.210 nan 0.000 0.602 68 P HA -0.244 nan 4.420 nan 0.000 0.214 68 P C 1.360 178.678 177.300 0.030 0.000 1.172 68 P CA 1.790 64.910 63.100 0.034 0.000 0.925 68 P CB -0.151 31.564 31.700 0.025 0.000 0.793 69 N N -1.300 117.415 118.700 0.024 0.000 2.149 69 N HA -0.135 4.606 4.740 0.001 0.000 0.188 69 N C 1.416 176.941 175.510 0.025 0.000 1.019 69 N CA 1.856 54.919 53.050 0.022 0.000 0.857 69 N CB -0.452 38.046 38.487 0.017 0.000 0.997 69 N HN 0.096 nan 8.380 nan 0.000 0.426 70 T N 0.370 114.941 114.554 0.027 0.000 2.821 70 T HA -0.019 4.331 4.350 0.001 0.000 0.267 70 T C 1.999 176.722 174.700 0.039 0.000 1.046 70 T CA 0.846 62.964 62.100 0.030 0.000 1.139 70 T CB -0.088 68.796 68.868 0.027 0.000 0.871 70 T HN 0.049 nan 8.240 nan 0.000 0.454 71 V N 1.462 121.404 119.914 0.046 0.000 2.626 71 V HA -0.101 4.020 4.120 0.001 0.000 0.252 71 V C 2.420 178.540 176.094 0.044 0.000 1.067 71 V CA 1.369 63.701 62.300 0.054 0.000 1.081 71 V CB -0.488 31.373 31.823 0.063 0.000 0.686 71 V HN 0.430 nan 8.190 nan 0.000 0.468 72 K N -0.201 120.220 120.400 0.036 0.000 2.001 72 K HA -0.189 4.131 4.320 0.001 0.000 0.208 72 K C 2.325 178.942 176.600 0.030 0.000 1.048 72 K CA 1.319 57.624 56.287 0.030 0.000 0.932 72 K CB -0.106 32.408 32.500 0.024 0.000 0.715 72 K HN 0.307 nan 8.250 nan 0.000 0.437 73 Q N 0.131 119.949 119.800 0.029 0.000 2.170 73 Q HA -0.121 4.219 4.340 0.001 0.000 0.203 73 Q C 2.047 178.069 176.000 0.037 0.000 0.976 73 Q CA 1.535 57.355 55.803 0.029 0.000 0.858 73 Q CB -0.336 28.418 28.738 0.026 0.000 0.907 73 Q HN 0.442 nan 8.270 nan 0.000 0.433 74 A N 0.572 123.418 122.820 0.042 0.000 1.898 74 A HA -0.133 4.187 4.320 0.001 0.000 0.216 74 A C 2.072 179.687 177.584 0.052 0.000 1.181 74 A CA 1.351 53.420 52.037 0.053 0.000 0.620 74 A CB -0.300 18.737 19.000 0.062 0.000 0.819 74 A HN 0.202 nan 8.150 nan 0.000 0.442 75 M N -0.474 119.152 119.600 0.044 0.000 2.229 75 M HA -0.059 4.421 4.480 0.001 0.000 0.264 75 M C 1.998 178.319 176.300 0.034 0.000 1.063 75 M CA 1.505 56.827 55.300 0.037 0.000 1.114 75 M CB -1.051 31.569 32.600 0.032 0.000 1.387 75 M HN 0.540 nan 8.290 nan 0.000 0.420 76 K N 0.000 120.420 120.400 0.033 0.000 2.097 76 K HA -0.116 4.205 4.320 0.001 0.000 0.206 76 K C 1.949 178.570 176.600 0.036 0.000 1.049 76 K CA 1.523 57.827 56.287 0.030 0.000 0.933 76 K CB -0.231 32.285 32.500 0.027 0.000 0.717 76 K HN 0.380 nan 8.250 nan 0.000 0.442 77 G N 0.885 109.712 108.800 0.044 0.000 2.394 77 G HA2 -0.166 3.794 3.960 0.001 0.000 0.215 77 G HA3 -0.166 3.794 3.960 0.001 0.000 0.215 77 G C 1.408 176.346 174.900 0.064 0.000 1.165 77 G CA 0.359 45.493 45.100 0.056 0.000 0.784 77 G HN 0.192 nan 8.290 nan 0.000 0.535 78 L N 0.583 121.839 121.223 0.054 0.000 2.291 78 L HA 0.061 4.401 4.340 0.001 0.000 0.214 78 L C 3.234 180.125 176.870 0.034 0.000 1.120 78 L CA 0.698 55.562 54.840 0.040 0.000 0.799 78 L CB -0.279 41.788 42.059 0.014 0.000 0.925 78 L HN 0.318 nan 8.230 nan 0.000 0.446 79 A N 0.311 123.150 122.820 0.032 0.000 1.929 79 A HA -0.116 4.204 4.320 0.001 0.000 0.216 79 A C 2.332 179.934 177.584 0.030 0.000 1.176 79 A CA 0.888 52.940 52.037 0.026 0.000 0.628 79 A CB -0.272 18.740 19.000 0.021 0.000 0.816 79 A HN 0.301 nan 8.150 nan 0.000 0.444 80 R N -0.147 120.375 120.500 0.037 0.000 2.236 80 R HA -0.033 4.307 4.340 0.001 0.000 0.208 80 R C 1.785 178.115 176.300 0.050 0.000 1.036 80 R CA 1.157 57.280 56.100 0.039 0.000 1.001 80 R CB -0.304 30.020 30.300 0.039 0.000 0.896 80 R HN 0.565 nan 8.270 nan 0.000 0.464 81 V N -3.373 116.579 119.914 0.064 0.000 3.129 81 V HA 0.308 4.428 4.120 0.001 0.000 0.259 81 V C 1.244 177.381 176.094 0.073 0.000 1.116 81 V CA 1.193 63.544 62.300 0.086 0.000 1.127 81 V CB 0.107 32.006 31.823 0.128 0.000 0.742 81 V HN 0.399 nan 8.190 nan 0.000 0.474 82 G N -0.379 108.452 108.800 0.052 0.000 2.184 82 G HA2 -0.025 3.935 3.960 0.001 0.000 0.206 82 G HA3 -0.025 3.935 3.960 0.001 0.000 0.206 82 G C 0.432 175.355 174.900 0.038 0.000 0.995 82 G CA 0.023 45.148 45.100 0.040 0.000 0.651 82 G HN 1.637 nan 8.290 nan 0.000 0.511 83 A N 0.381 123.225 122.820 0.040 0.000 2.565 83 A HA 0.448 4.769 4.320 0.001 0.000 0.237 83 A C 1.175 178.782 177.584 0.038 0.000 1.053 83 A CA 1.195 53.260 52.037 0.046 0.000 0.755 83 A CB 0.235 19.253 19.000 0.031 0.000 0.980 83 A HN 0.281 nan 8.150 nan 0.000 0.506 84 D N 0.025 120.457 120.400 0.053 0.000 2.327 84 D HA 0.158 4.798 4.640 0.001 0.000 0.205 84 D C -0.121 176.188 176.300 0.015 0.000 0.989 84 D CA 0.769 54.770 54.000 0.002 0.000 0.873 84 D CB 0.341 41.099 40.800 -0.070 0.000 0.955 84 D HN 0.365 nan 8.370 nan 0.000 0.515 85 L N 0.845 122.123 121.223 0.091 0.000 2.482 85 L HA 0.356 4.696 4.340 0.001 0.000 0.263 85 L C -1.123 175.836 176.870 0.147 0.000 0.957 85 L CA -0.866 53.987 54.840 0.022 0.000 0.836 85 L CB 2.150 44.142 42.059 -0.111 0.000 1.324 85 L HN -0.154 nan 8.230 nan 0.000 0.406 86 V N 1.256 121.213 119.914 0.071 0.000 3.167 86 V HA 0.868 4.988 4.120 0.001 0.000 0.310 86 V C -1.296 174.883 176.094 0.141 0.000 1.207 86 V CA -0.456 61.950 62.300 0.177 0.000 1.059 86 V CB 2.154 34.022 31.823 0.074 0.000 1.079 86 V HN 1.091 nan 8.190 nan 0.000 0.446 87 N N 0.196 118.997 118.700 0.168 0.000 2.647 87 N HA 0.844 5.585 4.740 0.001 0.000 0.266 87 N C -0.828 174.701 175.510 0.031 0.000 1.373 87 N CA -0.156 52.946 53.050 0.086 0.000 0.807 87 N CB 1.888 40.467 38.487 0.154 0.000 1.513 87 N HN 1.717 nan 8.380 nan 0.000 0.505 88 V N -3.947 115.959 119.914 -0.013 0.000 3.206 88 V HA 0.619 4.740 4.120 0.001 0.000 0.305 88 V C -1.085 174.955 176.094 -0.090 0.000 1.257 88 V CA -0.945 61.351 62.300 -0.007 0.000 1.057 88 V CB 1.385 33.220 31.823 0.019 0.000 1.075 88 V HN 0.825 nan 8.190 nan 0.000 0.443 89 H N 0.948 119.969 119.070 -0.082 0.000 2.562 89 H HA 0.727 5.283 4.556 0.000 0.000 0.314 89 H C 1.133 176.338 175.328 -0.204 0.000 1.079 89 H CA 0.484 56.428 56.048 -0.172 0.000 1.349 89 H CB 2.064 31.571 29.762 -0.425 0.000 1.432 89 H HN 1.017 nan 8.280 nan 0.000 0.479 90 A N 3.728 126.543 122.820 -0.009 0.000 2.070 90 A HA -0.127 4.194 4.320 0.001 0.000 0.220 90 A C 2.333 179.766 177.584 -0.251 0.000 1.159 90 A CA 1.369 53.347 52.037 -0.098 0.000 0.656 90 A CB -0.685 18.296 19.000 -0.032 0.000 0.800 90 A HN 0.792 nan 8.150 nan 0.000 0.453 91 A N -0.390 122.328 122.820 -0.169 0.000 2.070 91 A HA 0.112 4.432 4.320 0.001 0.000 0.220 91 A C 2.214 179.710 177.584 -0.145 0.000 1.159 91 A CA 1.590 53.528 52.037 -0.166 0.000 0.656 91 A CB -1.094 17.906 19.000 0.000 0.000 0.800 91 A HN 0.728 nan 8.150 nan 0.000 0.453 92 G N -1.117 107.537 108.800 -0.244 0.000 2.509 92 G HA2 0.381 4.342 3.960 0.001 0.000 0.218 92 G HA3 0.381 4.342 3.960 0.001 0.000 0.218 92 G C 0.973 175.881 174.900 0.012 0.000 1.124 92 G CA 0.703 45.813 45.100 0.016 0.000 0.776 92 G HN 1.735 nan 8.290 nan 0.000 0.547 93 G N -1.173 107.582 108.800 -0.075 0.000 2.662 93 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 93 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 93 G C 0.512 175.375 174.900 -0.062 0.000 1.271 93 G CA -0.017 45.041 45.100 -0.071 0.000 0.816 93 G HN 0.305 nan 8.290 nan 0.000 0.608 94 R N -0.010 120.452 120.500 -0.064 0.000 2.073 94 R HA -0.042 4.298 4.340 0.001 0.000 0.234 94 R C 2.778 179.064 176.300 -0.022 0.000 1.134 94 R CA 1.501 57.572 56.100 -0.048 0.000 0.952 94 R CB -0.157 30.115 30.300 -0.048 0.000 0.850 94 R HN 0.474 nan 8.270 nan 0.000 0.433 95 R N 0.785 121.278 120.500 -0.012 0.000 2.083 95 R HA -0.137 4.203 4.340 0.001 0.000 0.237 95 R C 2.240 178.545 176.300 0.008 0.000 1.137 95 R CA 1.507 57.607 56.100 0.000 0.000 0.951 95 R CB -0.354 29.950 30.300 0.006 0.000 0.851 95 R HN 0.296 nan 8.270 nan 0.000 0.434 96 M N -0.068 119.539 119.600 0.012 0.000 2.117 96 M HA -0.181 4.299 4.480 0.001 0.000 0.262 96 M C 2.058 178.370 176.300 0.020 0.000 1.065 96 M CA 1.607 56.923 55.300 0.026 0.000 1.114 96 M CB -0.017 32.611 32.600 0.046 0.000 1.361 96 M HN 0.115 nan 8.290 nan 0.000 0.408 97 M N -0.390 119.214 119.600 0.005 0.000 2.175 97 M HA -0.196 4.284 4.480 0.001 0.000 0.264 97 M C 1.669 177.974 176.300 0.008 0.000 1.063 97 M CA 1.636 56.938 55.300 0.004 0.000 1.119 97 M CB -0.615 31.980 32.600 -0.009 0.000 1.377 97 M HN 0.314 nan 8.290 nan 0.000 0.415 98 E N 0.724 120.927 120.200 0.005 0.000 2.106 98 E HA -0.106 4.245 4.350 0.001 0.000 0.192 98 E C 2.163 178.770 176.600 0.011 0.000 0.984 98 E CA 1.129 57.534 56.400 0.007 0.000 0.806 98 E CB -0.137 29.564 29.700 0.003 0.000 0.750 98 E HN 0.504 nan 8.360 nan 0.000 0.458 99 A N 1.585 124.413 122.820 0.014 0.000 1.930 99 A HA -0.080 4.241 4.320 0.001 0.000 0.217 99 A C 2.398 179.994 177.584 0.020 0.000 1.175 99 A CA 1.488 53.535 52.037 0.017 0.000 0.627 99 A CB -0.553 18.459 19.000 0.021 0.000 0.815 99 A HN 0.282 nan 8.150 nan 0.000 0.443 100 A N 0.281 123.114 122.820 0.022 0.000 1.908 100 A HA -0.112 4.208 4.320 0.001 0.000 0.218 100 A C 1.995 179.591 177.584 0.019 0.000 1.181 100 A CA 1.689 53.741 52.037 0.024 0.000 0.627 100 A CB -0.521 18.494 19.000 0.025 0.000 0.818 100 A HN 0.412 nan 8.150 nan 0.000 0.445 101 I N 0.401 120.980 120.570 0.015 0.000 2.208 101 I HA -0.239 3.931 4.170 0.001 0.000 0.245 101 I C 2.354 178.478 176.117 0.012 0.000 1.097 101 I CA 1.668 62.975 61.300 0.012 0.000 1.363 101 I CB -1.729 36.278 38.000 0.011 0.000 1.051 101 I HN 0.504 nan 8.210 nan 0.000 0.413 102 E N 0.762 120.970 120.200 0.013 0.000 2.077 102 E HA -0.164 4.186 4.350 0.001 0.000 0.193 102 E C 2.324 178.933 176.600 0.014 0.000 0.989 102 E CA 1.292 57.700 56.400 0.012 0.000 0.800 102 E CB -0.437 29.271 29.700 0.012 0.000 0.746 102 E HN 0.569 nan 8.360 nan 0.000 0.452 103 G N 1.796 110.606 108.800 0.017 0.000 2.446 103 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 103 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 103 G C 1.649 176.560 174.900 0.019 0.000 1.168 103 G CA 0.576 45.688 45.100 0.020 0.000 0.771 103 G HN 0.070 nan 8.290 nan 0.000 0.551 104 L N 0.317 121.550 121.223 0.017 0.000 2.042 104 L HA -0.091 4.250 4.340 0.001 0.000 0.210 104 L C 2.606 179.483 176.870 0.012 0.000 1.076 104 L CA 1.274 56.123 54.840 0.015 0.000 0.749 104 L CB -0.402 41.664 42.059 0.011 0.000 0.893 104 L HN 0.129 nan 8.230 nan 0.000 0.432 105 D N 0.270 120.676 120.400 0.010 0.000 2.084 105 D HA -0.171 4.469 4.640 0.001 0.000 0.194 105 D C 2.185 178.491 176.300 0.010 0.000 0.990 105 D CA 1.685 55.691 54.000 0.008 0.000 0.826 105 D CB 0.017 40.822 40.800 0.008 0.000 0.971 105 D HN 0.314 nan 8.370 nan 0.000 0.453 106 A N 0.424 123.251 122.820 0.012 0.000 2.125 106 A HA -0.002 4.319 4.320 0.001 0.000 0.219 106 A C 2.165 179.757 177.584 0.014 0.000 1.156 106 A CA 1.815 53.859 52.037 0.012 0.000 0.671 106 A CB -0.522 18.486 19.000 0.013 0.000 0.794 106 A HN 0.306 nan 8.150 nan 0.000 0.459 107 G N -1.708 107.102 108.800 0.016 0.000 2.887 107 G HA2 0.267 4.228 3.960 0.001 0.000 0.211 107 G HA3 0.267 4.228 3.960 0.001 0.000 0.211 107 G C 0.525 175.435 174.900 0.016 0.000 1.152 107 G CA 0.578 45.688 45.100 0.018 0.000 0.769 107 G HN 0.353 nan 8.290 nan 0.000 0.541 108 T N 2.309 116.870 114.554 0.012 0.000 2.856 108 T HA 0.352 4.702 4.350 0.001 0.000 0.292 108 T C -1.249 173.456 174.700 0.007 0.000 0.980 108 T CA -0.896 61.209 62.100 0.009 0.000 1.091 108 T CB 2.146 71.017 68.868 0.005 0.000 0.936 108 T HN -0.086 nan 8.240 nan 0.000 0.503 109 P HA -0.049 nan 4.420 nan 0.000 0.203 109 P C 0.832 178.134 177.300 0.004 0.000 0.967 109 P CA 0.886 63.989 63.100 0.006 0.000 0.946 109 P CB 0.239 31.942 31.700 0.004 0.000 0.690 110 S N -5.030 110.671 115.700 0.001 0.000 1.491 110 S HA 0.066 4.537 4.470 0.001 0.000 0.162 110 S C 1.431 176.030 174.600 -0.002 0.000 0.631 110 S CA 0.208 58.408 58.200 0.000 0.000 1.580 110 S CB -1.044 62.157 63.200 0.001 0.000 0.891 110 S HN 0.334 nan 8.310 nan 0.000 0.324 111 G N 2.865 111.663 108.800 -0.003 0.000 2.848 111 G HA2 0.152 4.113 3.960 0.001 0.000 0.208 111 G HA3 0.152 4.113 3.960 0.001 0.000 0.208 111 G C 0.437 175.332 174.900 -0.008 0.000 1.152 111 G CA 0.201 45.298 45.100 -0.005 0.000 0.789 111 G HN 0.409 nan 8.290 nan 0.000 0.531 112 R N -1.185 119.310 120.500 -0.008 0.000 2.781 112 R HA 0.516 4.856 4.340 0.001 0.000 0.269 112 R C -0.918 175.375 176.300 -0.011 0.000 1.025 112 R CA -1.157 54.936 56.100 -0.012 0.000 0.914 112 R CB 0.425 30.716 30.300 -0.015 0.000 1.236 112 R HN 0.011 nan 8.270 nan 0.000 0.465 113 M N 1.857 121.448 119.600 -0.015 0.000 2.241 113 M HA 0.286 4.766 4.480 0.001 0.000 0.335 113 M C 0.815 177.108 176.300 -0.012 0.000 1.122 113 M CA -0.297 54.995 55.300 -0.013 0.000 1.164 113 M CB 0.629 33.219 32.600 -0.018 0.000 1.459 113 M HN 0.517 nan 8.290 nan 0.000 0.461 114 R N 1.395 121.891 120.500 -0.008 0.000 2.734 114 R HA 0.315 4.655 4.340 0.001 0.000 0.266 114 R C -2.724 173.570 176.300 -0.011 0.000 1.044 114 R CA -1.275 54.822 56.100 -0.005 0.000 1.128 114 R CB -0.829 29.471 30.300 -0.001 0.000 1.010 114 R HN 0.242 nan 8.270 nan 0.000 0.461 115 P HA 0.019 nan 4.420 nan 0.000 0.269 115 P C -0.506 176.782 177.300 -0.020 0.000 1.209 115 P CA -0.019 63.074 63.100 -0.012 0.000 0.776 115 P CB 0.540 32.241 31.700 0.002 0.000 0.876 116 R N 0.881 121.359 120.500 -0.036 0.000 2.726 116 R HA 0.442 4.783 4.340 0.001 0.000 0.272 116 R C -0.425 175.839 176.300 -0.060 0.000 1.097 116 R CA -0.021 56.049 56.100 -0.050 0.000 1.198 116 R CB 0.306 30.566 30.300 -0.068 0.000 1.114 116 R HN 0.491 nan 8.270 nan 0.000 0.550 117 C N 3.256 122.514 119.300 -0.070 0.000 2.642 117 C HA 0.593 5.053 4.460 0.001 0.000 0.344 117 C C -0.643 174.289 174.990 -0.098 0.000 1.110 117 C CA -0.582 58.396 59.018 -0.066 0.000 1.298 117 C CB -0.060 27.665 27.740 -0.025 0.000 1.827 117 C HN 0.818 nan 8.230 nan 0.000 0.467 118 I N 3.141 123.638 120.570 -0.122 0.000 2.957 118 I HA 0.977 5.147 4.170 0.001 0.000 0.310 118 I C -0.163 175.906 176.117 -0.079 0.000 1.063 118 I CA -0.638 60.575 61.300 -0.146 0.000 1.033 118 I CB 2.041 39.907 38.000 -0.223 0.000 1.230 118 I HN 0.738 nan 8.210 nan 0.000 0.447 119 A N 3.308 126.089 122.820 -0.066 0.000 2.355 119 A HA 0.746 5.066 4.320 0.001 0.000 0.324 119 A C -0.686 176.875 177.584 -0.038 0.000 1.117 119 A CA -0.670 51.345 52.037 -0.037 0.000 0.785 119 A CB 1.624 20.629 19.000 0.007 0.000 1.254 119 A HN 0.549 nan 8.150 nan 0.000 0.453 120 V N 2.481 122.338 119.914 -0.095 0.000 2.432 120 V HA 0.269 4.389 4.120 0.001 0.000 0.275 120 V C 1.553 177.671 176.094 0.042 0.000 1.043 120 V CA 0.588 62.829 62.300 -0.097 0.000 0.925 120 V CB 0.795 32.415 31.823 -0.339 0.000 0.985 120 V HN 1.197 nan 8.190 nan 0.000 0.466 121 T N 2.264 116.883 114.554 0.109 0.000 2.815 121 T HA 0.112 4.463 4.350 0.001 0.000 0.244 121 T C 0.497 175.312 174.700 0.193 0.000 1.040 121 T CA 0.284 62.521 62.100 0.229 0.000 1.176 121 T CB 0.214 69.180 68.868 0.164 0.000 0.880 121 T HN 0.472 nan 8.240 nan 0.000 0.414 122 Q N 0.629 120.478 119.800 0.081 0.000 2.305 122 Q HA 0.518 4.858 4.340 0.001 0.000 0.271 122 Q C -0.894 175.143 176.000 0.062 0.000 1.046 122 Q CA -0.459 55.378 55.803 0.056 0.000 0.798 122 Q CB 2.559 31.281 28.738 -0.027 0.000 1.286 122 Q HN 0.475 nan 8.270 nan 0.000 0.435 123 L N 1.402 122.678 121.223 0.090 0.000 2.529 123 L HA -0.058 4.283 4.340 0.001 0.000 0.287 123 L C 1.899 178.790 176.870 0.034 0.000 1.241 123 L CA 0.603 55.483 54.840 0.067 0.000 0.857 123 L CB 0.166 42.279 42.059 0.091 0.000 1.113 123 L HN 0.838 nan 8.230 nan 0.000 0.504 124 T N -3.392 111.173 114.554 0.020 0.000 2.929 124 T HA -0.127 4.224 4.350 0.001 0.000 0.271 124 T C 1.390 176.093 174.700 0.006 0.000 1.085 124 T CA 1.037 63.143 62.100 0.010 0.000 1.125 124 T CB -0.241 68.628 68.868 0.002 0.000 0.874 124 T HN 0.725 nan 8.240 nan 0.000 0.494 125 S N 0.043 115.748 115.700 0.009 0.000 2.605 125 S HA 0.181 4.651 4.470 0.001 0.000 0.217 125 S C 0.478 175.081 174.600 0.006 0.000 0.958 125 S CA -0.636 57.567 58.200 0.004 0.000 0.919 125 S CB -0.340 62.863 63.200 0.004 0.000 0.780 125 S HN 0.411 nan 8.310 nan 0.000 0.507 126 T N 4.307 118.866 114.554 0.008 0.000 2.733 126 T HA 0.422 4.772 4.350 0.001 0.000 0.294 126 T C -0.335 174.355 174.700 -0.017 0.000 0.956 126 T CA -0.663 61.439 62.100 0.003 0.000 0.987 126 T CB 0.941 69.818 68.868 0.014 0.000 0.920 126 T HN 0.578 nan 8.240 nan 0.000 0.470 127 D N 1.515 121.899 120.400 -0.027 0.000 2.529 127 D HA 0.204 4.844 4.640 0.001 0.000 0.273 127 D C 1.108 177.353 176.300 -0.090 0.000 1.197 127 D CA -0.936 53.035 54.000 -0.049 0.000 1.070 127 D CB 0.684 41.459 40.800 -0.040 0.000 1.134 127 D HN 0.407 nan 8.370 nan 0.000 0.590 128 E N -1.004 119.113 120.200 -0.138 0.000 2.150 128 E HA -0.193 4.157 4.350 0.001 0.000 0.193 128 E C 1.941 178.360 176.600 -0.300 0.000 0.985 128 E CA 0.533 56.758 56.400 -0.290 0.000 0.814 128 E CB 0.142 29.652 29.700 -0.317 0.000 0.752 128 E HN 0.414 nan 8.360 nan 0.000 0.466 129 R N 0.481 120.900 120.500 -0.135 0.000 2.070 129 R HA -0.180 4.160 4.340 0.001 0.000 0.233 129 R C 2.462 178.760 176.300 -0.003 0.000 1.137 129 R CA 1.775 57.846 56.100 -0.049 0.000 0.945 129 R CB -0.352 29.940 30.300 -0.014 0.000 0.845 129 R HN 0.270 nan 8.270 nan 0.000 0.430 130 M N 0.688 120.282 119.600 -0.010 0.000 2.082 130 M HA -0.221 4.259 4.480 0.001 0.000 0.258 130 M C 2.200 178.529 176.300 0.047 0.000 1.069 130 M CA 1.685 56.997 55.300 0.019 0.000 1.102 130 M CB -0.209 32.395 32.600 0.008 0.000 1.336 130 M HN 0.316 nan 8.290 nan 0.000 0.404 131 L N -0.106 121.126 121.223 0.015 0.000 2.042 131 L HA -0.247 4.093 4.340 0.001 0.000 0.210 131 L C 2.060 179.065 176.870 0.224 0.000 1.076 131 L CA 2.107 56.988 54.840 0.069 0.000 0.749 131 L CB -0.734 41.319 42.059 -0.011 0.000 0.893 131 L HN 0.429 nan 8.230 nan 0.000 0.432 132 H N -1.712 117.407 119.070 0.081 0.000 2.329 132 H HA 0.005 4.562 4.556 0.001 0.000 0.306 132 H C 1.865 177.303 175.328 0.185 0.000 1.062 132 H CA 0.781 56.892 56.048 0.105 0.000 1.364 132 H CB 0.317 30.114 29.762 0.057 0.000 1.409 132 H HN 0.287 nan 8.280 nan 0.000 0.519 133 E N 0.902 121.275 120.200 0.288 0.000 2.112 133 E HA -0.092 4.258 4.350 0.001 0.000 0.190 133 E C 1.755 178.494 176.600 0.232 0.000 0.979 133 E CA 0.870 57.423 56.400 0.256 0.000 0.814 133 E CB 0.131 29.925 29.700 0.156 0.000 0.762 133 E HN 0.612 nan 8.360 nan 0.000 0.460 134 E N -0.247 120.040 120.200 0.145 0.000 2.132 134 E HA 0.028 4.378 4.350 0.001 0.000 0.193 134 E C 1.632 178.237 176.600 0.008 0.000 0.951 134 E CA 0.093 56.516 56.400 0.039 0.000 0.843 134 E CB 0.215 29.927 29.700 0.021 0.000 0.807 134 E HN 0.006 nan 8.360 nan 0.000 0.467 135 L N -0.676 120.611 121.223 0.107 0.000 2.509 135 L HA 0.051 4.391 4.340 0.001 0.000 0.222 135 L C -0.261 176.777 176.870 0.280 0.000 1.123 135 L CA 0.391 55.307 54.840 0.128 0.000 0.856 135 L CB -0.190 41.949 42.059 0.134 0.000 0.985 135 L HN 0.305 nan 8.230 nan 0.000 0.456 136 W N -0.185 121.158 121.300 0.072 0.000 4.435 136 W HA -0.252 4.408 4.660 0.000 0.000 0.351 136 W C -0.048 176.503 176.519 0.053 0.000 1.319 136 W CA -0.238 57.140 57.345 0.055 0.000 0.791 136 W CB -2.147 27.337 29.460 0.041 0.000 2.419 136 W HN -0.033 nan 8.180 nan 0.000 1.406 137 I N 1.953 122.682 120.570 0.264 0.000 2.291 137 I HA 0.073 4.243 4.170 0.001 0.000 0.292 137 I C 1.142 177.291 176.117 0.052 0.000 1.064 137 I CA -0.064 61.339 61.300 0.171 0.000 1.269 137 I CB 0.506 38.614 38.000 0.180 0.000 1.418 137 I HN 0.002 nan 8.210 nan 0.000 0.485 138 S N 7.451 123.113 115.700 -0.063 0.000 3.869 138 S HA 0.483 4.953 4.470 0.001 0.000 0.241 138 S C 0.008 174.512 174.600 -0.160 0.000 1.363 138 S CA -0.689 57.381 58.200 -0.216 0.000 0.894 138 S CB -0.179 62.906 63.200 -0.191 0.000 1.519 138 S HN 0.539 nan 8.310 nan 0.000 0.470 139 R N 0.609 121.032 120.500 -0.129 0.000 2.824 139 R HA 0.393 4.733 4.340 0.001 0.000 0.267 139 R C -3.483 172.925 176.300 0.179 0.000 1.035 139 R CA -1.562 54.535 56.100 -0.005 0.000 0.887 139 R CB 0.110 30.410 30.300 0.001 0.000 1.262 139 R HN 0.211 nan 8.270 nan 0.000 0.487 140 P HA 0.014 nan 4.420 nan 0.000 0.267 140 P C 0.948 178.312 177.300 0.108 0.000 1.200 140 P CA -0.338 62.857 63.100 0.157 0.000 0.772 140 P CB 0.568 32.312 31.700 0.072 0.000 0.855 141 L N 4.753 125.999 121.223 0.038 0.000 2.017 141 L HA -0.170 4.170 4.340 0.001 0.000 0.208 141 L C 1.921 178.805 176.870 0.022 0.000 1.073 141 L CA 1.984 56.819 54.840 -0.008 0.000 0.745 141 L CB -1.026 40.998 42.059 -0.059 0.000 0.894 141 L HN 0.157 nan 8.230 nan 0.000 0.432 142 V N -0.318 119.616 119.914 0.034 0.000 2.407 142 V HA -0.275 3.845 4.120 0.001 0.000 0.248 142 V C 2.482 178.688 176.094 0.187 0.000 1.055 142 V CA 2.046 64.392 62.300 0.076 0.000 1.049 142 V CB -0.647 31.165 31.823 -0.019 0.000 0.662 142 V HN 0.514 nan 8.190 nan 0.000 0.455 143 E N -0.398 119.888 120.200 0.144 0.000 2.152 143 E HA -0.132 4.218 4.350 0.001 0.000 0.192 143 E C 2.287 178.995 176.600 0.180 0.000 0.983 143 E CA 1.473 57.995 56.400 0.202 0.000 0.818 143 E CB -0.190 29.584 29.700 0.122 0.000 0.758 143 E HN 0.546 nan 8.360 nan 0.000 0.467 144 T N 0.660 115.274 114.554 0.100 0.000 2.821 144 T HA -0.102 4.249 4.350 0.001 0.000 0.267 144 T C 2.047 176.746 174.700 -0.002 0.000 1.046 144 T CA 0.738 62.856 62.100 0.031 0.000 1.139 144 T CB -0.064 68.747 68.868 -0.095 0.000 0.871 144 T HN -0.023 nan 8.240 nan 0.000 0.454 145 V N 1.589 121.522 119.914 0.032 0.000 2.358 145 V HA -0.141 3.980 4.120 0.001 0.000 0.246 145 V C 2.835 179.013 176.094 0.140 0.000 1.047 145 V CA 1.672 64.010 62.300 0.063 0.000 1.035 145 V CB -1.063 30.817 31.823 0.094 0.000 0.658 145 V HN 0.516 nan 8.190 nan 0.000 0.452 146 A N -0.635 122.287 122.820 0.169 0.000 1.898 146 A HA -0.273 4.047 4.320 0.001 0.000 0.216 146 A C 2.095 179.739 177.584 0.099 0.000 1.181 146 A CA 2.133 54.192 52.037 0.037 0.000 0.620 146 A CB -0.792 18.169 19.000 -0.066 0.000 0.819 146 A HN 0.722 nan 8.150 nan 0.000 0.442 147 H N -1.728 117.410 119.070 0.114 0.000 2.321 147 H HA -0.180 4.377 4.556 0.000 0.000 0.300 147 H C 1.744 177.217 175.328 0.241 0.000 1.087 147 H CA 2.268 58.411 56.048 0.159 0.000 1.319 147 H CB -0.370 29.521 29.762 0.215 0.000 1.379 147 H HN 0.474 nan 8.280 nan 0.000 0.501 148 Y N 0.059 120.359 120.300 -0.000 0.000 2.224 148 Y HA -0.052 4.499 4.550 0.001 0.000 0.289 148 Y C 2.773 178.649 175.900 -0.040 0.000 1.146 148 Y CA 1.002 59.072 58.100 -0.050 0.000 1.182 148 Y CB -1.044 37.445 38.460 0.048 0.000 0.983 148 Y HN 0.413 nan 8.280 nan 0.000 0.524 149 A N -0.278 122.639 122.820 0.161 0.000 1.930 149 A HA -0.048 4.272 4.320 0.001 0.000 0.217 149 A C 2.488 180.061 177.584 -0.017 0.000 1.175 149 A CA 1.614 53.735 52.037 0.140 0.000 0.627 149 A CB -1.057 18.025 19.000 0.136 0.000 0.815 149 A HN 0.356 nan 8.150 nan 0.000 0.443 150 A N -0.133 122.622 122.820 -0.109 0.000 1.930 150 A HA -0.002 4.319 4.320 0.001 0.000 0.217 150 A C 2.130 179.605 177.584 -0.182 0.000 1.175 150 A CA 1.360 53.279 52.037 -0.198 0.000 0.627 150 A CB -0.574 18.334 19.000 -0.154 0.000 0.815 150 A HN 0.466 nan 8.150 nan 0.000 0.443 151 L N -0.810 120.295 121.223 -0.197 0.000 2.046 151 L HA -0.221 4.119 4.340 0.001 0.000 0.208 151 L C 3.077 179.888 176.870 -0.098 0.000 1.077 151 L CA 1.154 55.877 54.840 -0.195 0.000 0.747 151 L CB -0.569 41.313 42.059 -0.294 0.000 0.896 151 L HN 0.455 nan 8.230 nan 0.000 0.432 152 A N 0.165 122.970 122.820 -0.026 0.000 1.898 152 A HA -0.223 4.098 4.320 0.001 0.000 0.216 152 A C 2.296 179.953 177.584 0.122 0.000 1.181 152 A CA 1.805 53.888 52.037 0.077 0.000 0.620 152 A CB -0.345 18.764 19.000 0.182 0.000 0.819 152 A HN 0.246 nan 8.150 nan 0.000 0.442 153 K N 0.727 121.135 120.400 0.013 0.000 2.026 153 K HA -0.157 4.164 4.320 0.001 0.000 0.208 153 K C 1.674 178.221 176.600 -0.088 0.000 1.048 153 K CA 2.173 58.353 56.287 -0.179 0.000 0.929 153 K CB -0.433 31.656 32.500 -0.686 0.000 0.713 153 K HN 0.609 nan 8.250 nan 0.000 0.439 154 E N -0.286 119.852 120.200 -0.103 0.000 2.268 154 E HA -0.061 4.290 4.350 0.001 0.000 0.195 154 E C 1.584 178.163 176.600 -0.036 0.000 0.995 154 E CA 1.055 57.412 56.400 -0.072 0.000 0.836 154 E CB 0.061 29.712 29.700 -0.081 0.000 0.763 154 E HN 0.228 nan 8.360 nan 0.000 0.491 155 S N -0.578 115.110 115.700 -0.021 0.000 2.562 155 S HA 0.081 4.552 4.470 0.001 0.000 0.221 155 S C 1.379 175.987 174.600 0.013 0.000 0.975 155 S CA 0.605 58.801 58.200 -0.007 0.000 0.918 155 S CB 0.543 63.737 63.200 -0.009 0.000 0.772 155 S HN 0.532 nan 8.310 nan 0.000 0.531 156 G N 0.619 109.437 108.800 0.030 0.000 2.144 156 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 156 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 156 G C -0.145 174.793 174.900 0.064 0.000 0.988 156 G CA -0.376 44.749 45.100 0.042 0.000 0.659 156 G HN 0.306 nan 8.290 nan 0.000 0.522 157 L N 1.018 122.297 121.223 0.095 0.000 2.466 157 L HA 0.448 4.788 4.340 0.001 0.000 0.257 157 L C 1.399 178.334 176.870 0.109 0.000 1.189 157 L CA 0.284 55.172 54.840 0.080 0.000 0.813 157 L CB 0.539 42.639 42.059 0.068 0.000 1.118 157 L HN 0.103 nan 8.230 nan 0.000 0.471 158 D N 0.216 120.600 120.400 -0.026 0.000 2.333 158 D HA 0.206 4.846 4.640 0.001 0.000 0.208 158 D C 0.700 176.730 176.300 -0.450 0.000 0.984 158 D CA 0.908 54.845 54.000 -0.105 0.000 0.873 158 D CB 0.872 41.617 40.800 -0.093 0.000 0.935 158 D HN 0.639 nan 8.370 nan 0.000 0.521 159 G N -0.178 108.209 108.800 -0.689 0.000 2.335 159 G HA2 0.396 4.356 3.960 0.001 0.000 0.291 159 G HA3 0.396 4.356 3.960 0.001 0.000 0.291 159 G C -1.511 172.999 174.900 -0.650 0.000 1.261 159 G CA -0.111 44.236 45.100 -1.254 0.000 0.871 159 G HN 0.167 nan 8.290 nan 0.000 0.491 160 V N -3.152 116.499 119.914 -0.438 0.000 3.182 160 V HA 0.903 5.023 4.120 0.001 0.000 0.308 160 V C -0.678 175.361 176.094 -0.092 0.000 1.240 160 V CA -1.103 61.108 62.300 -0.148 0.000 1.063 160 V CB 1.435 33.267 31.823 0.015 0.000 1.076 160 V HN 1.056 nan 8.190 nan 0.000 0.446 161 V N 1.611 121.503 119.914 -0.035 0.000 2.394 161 V HA 0.754 4.874 4.120 0.001 0.000 0.282 161 V C 0.205 176.309 176.094 0.018 0.000 1.031 161 V CA 0.339 62.634 62.300 -0.008 0.000 0.881 161 V CB 0.665 32.491 31.823 0.005 0.000 0.982 161 V HN 1.475 nan 8.190 nan 0.000 0.451 162 C N 2.166 121.483 119.300 0.028 0.000 3.321 162 C HA 0.810 5.270 4.460 0.001 0.000 0.329 162 C C 0.168 175.185 174.990 0.046 0.000 1.394 162 C CA -0.687 58.358 59.018 0.045 0.000 1.291 162 C CB 1.154 28.933 27.740 0.064 0.000 1.606 162 C HN 0.891 nan 8.230 nan 0.000 0.463 163 S N 1.064 116.793 115.700 0.048 0.000 2.593 163 S HA 0.515 4.986 4.470 0.001 0.000 0.269 163 S C 1.144 175.777 174.600 0.055 0.000 1.334 163 S CA 0.237 58.463 58.200 0.044 0.000 1.015 163 S CB 1.058 64.280 63.200 0.037 0.000 0.912 163 S HN 2.271 nan 8.310 nan 0.000 0.541 164 A N 1.884 124.735 122.820 0.052 0.000 2.070 164 A HA -0.077 4.243 4.320 0.001 0.000 0.220 164 A C 2.032 179.649 177.584 0.055 0.000 1.159 164 A CA 1.117 53.189 52.037 0.058 0.000 0.656 164 A CB -0.874 18.161 19.000 0.058 0.000 0.800 164 A HN 0.860 nan 8.150 nan 0.000 0.453 165 N N 0.120 118.851 118.700 0.051 0.000 2.171 165 N HA -0.118 4.623 4.740 0.001 0.000 0.184 165 N C 1.334 176.892 175.510 0.081 0.000 1.021 165 N CA 1.503 54.583 53.050 0.050 0.000 0.854 165 N CB -0.283 38.224 38.487 0.033 0.000 0.994 165 N HN 0.645 nan 8.380 nan 0.000 0.426 166 E N 0.768 121.028 120.200 0.100 0.000 2.481 166 E HA 0.128 4.478 4.350 0.001 0.000 0.195 166 E C 1.810 178.508 176.600 0.163 0.000 1.047 166 E CA 0.238 56.736 56.400 0.163 0.000 0.867 166 E CB 0.062 29.856 29.700 0.156 0.000 0.858 166 E HN 0.285 nan 8.360 nan 0.000 0.513 167 A N 1.654 124.543 122.820 0.114 0.000 1.849 167 A HA -0.275 4.045 4.320 0.001 0.000 0.217 167 A C 2.416 180.063 177.584 0.105 0.000 1.202 167 A CA 2.118 54.214 52.037 0.097 0.000 0.629 167 A CB -1.085 17.960 19.000 0.074 0.000 0.834 167 A HN 0.348 nan 8.150 nan 0.000 0.447 168 A N -1.476 121.409 122.820 0.109 0.000 1.883 168 A HA -0.102 4.218 4.320 0.001 0.000 0.217 168 A C 2.102 179.780 177.584 0.157 0.000 1.186 168 A CA 1.940 54.043 52.037 0.110 0.000 0.624 168 A CB -0.830 18.228 19.000 0.097 0.000 0.822 168 A HN 0.805 nan 8.150 nan 0.000 0.444 169 F N 0.665 120.635 119.950 0.034 0.000 2.171 169 F HA -0.136 4.391 4.527 0.001 0.000 0.300 169 F C 1.932 177.759 175.800 0.045 0.000 1.090 169 F CA 1.334 59.354 58.000 0.034 0.000 1.293 169 F CB -0.328 38.691 39.000 0.031 0.000 1.013 169 F HN 0.196 nan 8.300 nan 0.000 0.486 170 I N 0.008 120.526 120.570 -0.087 0.000 2.315 170 I HA -0.292 3.878 4.170 0.001 0.000 0.248 170 I C 2.274 178.338 176.117 -0.089 0.000 1.117 170 I CA 1.328 62.534 61.300 -0.156 0.000 1.404 170 I CB -0.457 37.573 38.000 0.049 0.000 1.071 170 I HN 0.078 nan 8.210 nan 0.000 0.419 171 K N 0.538 120.943 120.400 0.009 0.000 2.097 171 K HA -0.219 4.102 4.320 0.001 0.000 0.205 171 K C 2.012 178.592 176.600 -0.033 0.000 1.050 171 K CA 1.273 57.580 56.287 0.033 0.000 0.938 171 K CB -0.136 32.403 32.500 0.064 0.000 0.718 171 K HN 0.315 nan 8.250 nan 0.000 0.442 172 E N 1.035 121.208 120.200 -0.044 0.000 2.153 172 E HA -0.243 4.107 4.350 0.001 0.000 0.194 172 E C 2.080 178.615 176.600 -0.109 0.000 0.988 172 E CA 1.114 57.491 56.400 -0.039 0.000 0.811 172 E CB 0.144 29.865 29.700 0.035 0.000 0.746 172 E HN 0.033 nan 8.360 nan 0.000 0.466 173 R N -0.430 119.934 120.500 -0.227 0.000 2.080 173 R HA 0.051 4.391 4.340 0.001 0.000 0.222 173 R C 1.748 177.901 176.300 -0.244 0.000 1.107 173 R CA 1.705 57.649 56.100 -0.259 0.000 0.980 173 R CB -0.226 29.825 30.300 -0.415 0.000 0.879 173 R HN 0.280 nan 8.270 nan 0.000 0.439 174 C N -0.674 118.453 119.300 -0.289 0.000 3.070 174 C HA 0.660 5.121 4.460 0.001 0.000 0.280 174 C C 0.481 175.294 174.990 -0.295 0.000 1.264 174 C CA -0.094 58.656 59.018 -0.447 0.000 1.690 174 C CB -0.327 26.813 27.740 -0.999 0.000 2.049 174 C HN 0.649 nan 8.230 nan 0.000 0.636 175 G N 0.263 108.993 108.800 -0.117 0.000 2.841 175 G HA2 0.369 4.329 3.960 0.001 0.000 0.684 175 G HA3 0.369 4.329 3.960 0.001 0.000 0.684 175 G C 0.333 175.267 174.900 0.057 0.000 1.273 175 G CA -0.203 44.884 45.100 -0.023 0.000 0.811 175 G HN 0.438 nan 8.290 nan 0.000 0.631 176 A N 1.005 123.850 122.820 0.041 0.000 1.978 176 A HA 0.148 4.468 4.320 0.001 0.000 0.220 176 A C 2.654 180.277 177.584 0.066 0.000 1.170 176 A CA 3.014 55.080 52.037 0.049 0.000 0.636 176 A CB -0.496 18.520 19.000 0.026 0.000 0.810 176 A HN 2.276 nan 8.150 nan 0.000 0.448 177 S N -1.827 113.919 115.700 0.076 0.000 2.562 177 S HA 0.128 4.598 4.470 0.001 0.000 0.221 177 S C 0.410 175.084 174.600 0.123 0.000 0.975 177 S CA -0.364 57.880 58.200 0.072 0.000 0.918 177 S CB -0.510 62.724 63.200 0.057 0.000 0.772 177 S HN 0.276 nan 8.310 nan 0.000 0.531 178 F N 3.543 123.482 119.950 -0.018 0.000 2.571 178 F HA 0.333 4.861 4.527 0.001 0.000 0.384 178 F C 0.361 176.156 175.800 -0.008 0.000 1.058 178 F CA -1.715 56.275 58.000 -0.017 0.000 1.200 178 F CB -0.017 38.966 39.000 -0.028 0.000 1.077 178 F HN 0.089 nan 8.300 nan 0.000 0.558 179 L N 5.816 126.847 121.223 -0.320 0.000 2.485 179 L HA 0.265 4.605 4.340 0.001 0.000 0.275 179 L C 0.345 177.090 176.870 -0.209 0.000 1.207 179 L CA -0.275 54.433 54.840 -0.219 0.000 0.855 179 L CB 0.167 42.115 42.059 -0.185 0.000 1.114 179 L HN 0.744 nan 8.230 nan 0.000 0.485 180 A N 3.984 126.764 122.820 -0.066 0.000 2.483 180 A HA 0.567 4.887 4.320 0.001 0.000 0.308 180 A C -0.636 176.967 177.584 0.031 0.000 1.291 180 A CA -0.452 51.575 52.037 -0.017 0.000 0.774 180 A CB 0.853 19.869 19.000 0.027 0.000 1.134 180 A HN 0.386 nan 8.150 nan 0.000 0.471 181 V N 3.180 123.102 119.914 0.013 0.000 2.385 181 V HA 0.463 4.583 4.120 0.001 0.000 0.269 181 V C 0.610 176.729 176.094 0.042 0.000 1.043 181 V CA 0.182 62.507 62.300 0.043 0.000 0.906 181 V CB 1.001 32.789 31.823 -0.060 0.000 0.995 181 V HN 0.903 nan 8.190 nan 0.000 0.467 182 T N 5.113 119.708 114.554 0.068 0.000 2.772 182 T HA 0.600 4.951 4.350 0.001 0.000 0.288 182 T C -2.413 172.313 174.700 0.043 0.000 0.994 182 T CA -1.899 60.236 62.100 0.057 0.000 0.951 182 T CB 2.301 71.213 68.868 0.074 0.000 0.933 182 T HN 0.472 nan 8.240 nan 0.000 0.447 183 P HA 0.534 nan 4.420 nan 0.000 0.310 183 P C 0.430 177.726 177.300 -0.007 0.000 1.309 183 P CA -0.176 62.923 63.100 -0.002 0.000 0.769 183 P CB 0.409 32.100 31.700 -0.014 0.000 1.327 184 G N -0.328 108.457 108.800 -0.026 0.000 2.385 184 G HA2 -0.132 3.829 3.960 0.001 0.000 0.294 184 G HA3 -0.132 3.829 3.960 0.001 0.000 0.294 184 G C -0.380 174.502 174.900 -0.030 0.000 1.070 184 G CA -0.413 44.671 45.100 -0.027 0.000 1.172 184 G HN 0.382 nan 8.290 nan 0.000 0.516 185 I N 1.042 121.578 120.570 -0.056 0.000 2.404 185 I HA 0.671 4.841 4.170 0.001 0.000 0.293 185 I C 0.317 176.348 176.117 -0.142 0.000 0.992 185 I CA -0.676 60.571 61.300 -0.089 0.000 1.149 185 I CB 1.787 39.727 38.000 -0.101 0.000 1.315 185 I HN 0.227 nan 8.210 nan 0.000 0.446 186 R N 4.445 124.850 120.500 -0.158 0.000 2.626 186 R HA 0.471 4.811 4.340 0.001 0.000 0.274 186 R C -1.168 175.038 176.300 -0.157 0.000 1.031 186 R CA -0.832 55.178 56.100 -0.149 0.000 0.898 186 R CB 1.937 32.215 30.300 -0.036 0.000 1.222 186 R HN 0.222 nan 8.270 nan 0.000 0.455 187 F N 0.893 120.854 119.950 0.018 0.000 2.450 187 F HA 0.171 4.699 4.527 0.001 0.000 0.339 187 F C 1.909 177.721 175.800 0.020 0.000 1.146 187 F CA 0.613 58.625 58.000 0.021 0.000 1.267 187 F CB 0.545 39.554 39.000 0.016 0.000 1.178 187 F HN 0.768 nan 8.300 nan 0.000 0.585 188 A N 1.214 124.179 122.820 0.242 0.000 1.909 188 A HA -0.243 4.077 4.320 0.001 0.000 0.221 188 A C 0.944 178.593 177.584 0.109 0.000 1.223 188 A CA 2.244 54.361 52.037 0.134 0.000 0.658 188 A CB -1.256 17.811 19.000 0.111 0.000 0.831 188 A HN 0.795 nan 8.150 nan 0.000 0.462 198 V N 2.345 122.261 119.914 0.002 0.000 2.450 198 V HA 0.102 4.222 4.120 0.001 0.000 0.281 198 V C 0.957 177.055 176.094 0.006 0.000 1.019 198 V CA 0.369 62.672 62.300 0.006 0.000 1.062 198 V CB 0.252 32.079 31.823 0.007 0.000 0.979 198 V HN 0.498 nan 8.190 nan 0.000 0.477 199 V N 3.009 122.925 119.914 0.003 0.000 4.822 199 V HA 0.441 4.562 4.120 0.001 0.000 0.163 199 V C 0.475 176.575 176.094 0.009 0.000 0.972 199 V CA 0.229 62.529 62.300 -0.000 0.000 1.430 199 V CB -0.050 31.755 31.823 -0.031 0.000 2.168 199 V HN 0.850 nan 8.190 nan 0.000 0.434 200 T N 1.631 116.183 114.554 -0.004 0.000 1.004 200 T HA -0.081 4.270 4.350 0.001 0.000 0.725 200 T C -2.049 172.677 174.700 0.043 0.000 0.981 200 T CA 0.308 62.422 62.100 0.023 0.000 3.835 200 T CB -0.650 68.243 68.868 0.041 0.000 2.176 200 T HN 0.370 nan 8.240 nan 0.000 0.393 201 P HA -0.150 nan 4.420 nan 0.000 0.216 201 P C 1.670 179.107 177.300 0.229 0.000 1.157 201 P CA 1.319 64.548 63.100 0.214 0.000 0.880 201 P CB 0.107 31.944 31.700 0.228 0.000 0.791 202 R N -0.090 120.479 120.500 0.115 0.000 2.081 202 R HA -0.201 4.139 4.340 0.001 0.000 0.235 202 R C 2.207 178.448 176.300 -0.097 0.000 1.131 202 R CA 1.774 57.842 56.100 -0.054 0.000 0.960 202 R CB -0.394 29.895 30.300 -0.018 0.000 0.856 202 R HN -0.082 nan 8.270 nan 0.000 0.436 203 K N 0.501 120.889 120.400 -0.021 0.000 2.057 203 K HA -0.067 4.254 4.320 0.001 0.000 0.207 203 K C 1.727 178.314 176.600 -0.023 0.000 1.049 203 K CA 1.757 58.030 56.287 -0.023 0.000 0.931 203 K CB -0.405 32.098 32.500 0.004 0.000 0.714 203 K HN 0.265 nan 8.250 nan 0.000 0.440 204 A N 0.799 123.633 122.820 0.023 0.000 1.902 204 A HA -0.179 4.141 4.320 0.001 0.000 0.217 204 A C 2.255 179.847 177.584 0.014 0.000 1.181 204 A CA 1.836 53.914 52.037 0.069 0.000 0.623 204 A CB -0.613 18.494 19.000 0.178 0.000 0.818 204 A HN 0.422 nan 8.150 nan 0.000 0.443 205 R N -0.450 119.947 120.500 -0.171 0.000 2.115 205 R HA -0.039 4.301 4.340 0.001 0.000 0.230 205 R C 2.133 178.269 176.300 -0.274 0.000 1.111 205 R CA 1.258 57.077 56.100 -0.470 0.000 0.976 205 R CB -0.325 29.150 30.300 -1.375 0.000 0.870 205 R HN 0.435 nan 8.270 nan 0.000 0.445 206 A N 0.654 123.355 122.820 -0.199 0.000 2.014 206 A HA -0.010 4.310 4.320 0.001 0.000 0.218 206 A C 1.988 179.532 177.584 -0.066 0.000 1.163 206 A CA 0.683 52.644 52.037 -0.126 0.000 0.652 206 A CB -0.194 18.747 19.000 -0.098 0.000 0.808 206 A HN 0.327 nan 8.150 nan 0.000 0.449 207 L N -1.619 119.580 121.223 -0.040 0.000 2.478 207 L HA 0.148 4.488 4.340 0.001 0.000 0.223 207 L C 1.682 178.559 176.870 0.012 0.000 1.140 207 L CA 0.721 55.559 54.840 -0.003 0.000 0.842 207 L CB -0.093 41.975 42.059 0.016 0.000 0.953 207 L HN 0.582 nan 8.230 nan 0.000 0.452 208 G N -0.996 107.803 108.800 -0.001 0.000 2.168 208 G HA2 -0.216 3.745 3.960 0.001 0.000 0.197 208 G HA3 -0.216 3.745 3.960 0.001 0.000 0.197 208 G C 0.219 175.143 174.900 0.040 0.000 0.997 208 G CA -0.062 45.047 45.100 0.015 0.000 0.658 208 G HN 0.211 nan 8.290 nan 0.000 0.513 209 S N 0.810 116.552 115.700 0.070 0.000 2.549 209 S HA 0.329 4.800 4.470 0.001 0.000 0.283 209 S C 0.962 175.630 174.600 0.113 0.000 1.320 209 S CA 0.071 58.336 58.200 0.108 0.000 1.058 209 S CB 1.141 64.441 63.200 0.168 0.000 0.882 209 S HN 0.304 nan 8.310 nan 0.000 0.498 210 D N 0.647 121.064 120.400 0.027 0.000 2.201 210 D HA 0.074 4.714 4.640 0.001 0.000 0.209 210 D C -0.373 175.744 176.300 -0.306 0.000 0.961 210 D CA 1.286 55.201 54.000 -0.142 0.000 0.861 210 D CB 0.224 40.898 40.800 -0.210 0.000 0.997 210 D HN 0.496 nan 8.370 nan 0.000 0.486 211 Y N -0.108 120.195 120.300 0.005 0.000 2.477 211 Y HA 0.401 4.951 4.550 0.000 0.000 0.347 211 Y C -0.087 175.800 175.900 -0.021 0.000 0.981 211 Y CA -1.251 56.812 58.100 -0.061 0.000 1.033 211 Y CB 1.831 40.235 38.460 -0.093 0.000 1.245 211 Y HN -0.212 nan 8.280 nan 0.000 0.455 212 I N 0.222 120.880 120.570 0.147 0.000 2.406 212 I HA 0.689 4.859 4.170 0.001 0.000 0.290 212 I C -1.229 174.936 176.117 0.081 0.000 0.999 212 I CA -1.168 60.209 61.300 0.129 0.000 1.124 212 I CB 1.579 39.686 38.000 0.179 0.000 1.289 212 I HN 0.204 nan 8.210 nan 0.000 0.441 213 V N 6.914 126.846 119.914 0.031 0.000 2.408 213 V HA 0.270 4.390 4.120 0.001 0.000 0.267 213 V C 0.071 176.143 176.094 -0.037 0.000 1.047 213 V CA -0.208 62.081 62.300 -0.018 0.000 0.937 213 V CB 1.086 32.889 31.823 -0.032 0.000 0.999 213 V HN 0.619 nan 8.190 nan 0.000 0.472 214 I N 4.951 125.494 120.570 -0.045 0.000 2.377 214 I HA 0.783 4.953 4.170 0.001 0.000 0.293 214 I C 0.627 176.689 176.117 -0.092 0.000 0.987 214 I CA 0.532 61.787 61.300 -0.076 0.000 1.185 214 I CB 1.514 39.465 38.000 -0.082 0.000 1.341 214 I HN 0.577 nan 8.210 nan 0.000 0.455 215 G N 5.592 114.327 108.800 -0.107 0.000 3.434 215 G HA2 0.182 4.142 3.960 0.001 0.000 0.197 215 G HA3 0.182 4.142 3.960 0.001 0.000 0.197 215 G C 0.736 175.555 174.900 -0.134 0.000 1.559 215 G CA -0.278 44.733 45.100 -0.148 0.000 0.852 215 G HN 0.482 nan 8.290 nan 0.000 0.682 216 R N 0.440 120.860 120.500 -0.133 0.000 2.139 216 R HA -0.055 4.285 4.340 0.001 0.000 0.243 216 R C 2.719 179.020 176.300 0.001 0.000 1.145 216 R CA 1.446 57.491 56.100 -0.092 0.000 0.976 216 R CB -0.769 29.485 30.300 -0.077 0.000 0.866 216 R HN 0.374 nan 8.270 nan 0.000 0.449 217 S N -0.436 115.276 115.700 0.020 0.000 2.441 217 S HA -0.148 4.322 4.470 0.001 0.000 0.242 217 S C 1.426 176.146 174.600 0.200 0.000 1.018 217 S CA 1.434 59.703 58.200 0.114 0.000 0.988 217 S CB -0.065 63.162 63.200 0.046 0.000 0.778 217 S HN 0.294 nan 8.310 nan 0.000 0.498 218 L N 0.287 121.599 121.223 0.149 0.000 2.588 218 L HA 0.253 4.593 4.340 0.001 0.000 0.194 218 L C 2.452 179.495 176.870 0.288 0.000 1.070 218 L CA 1.730 56.720 54.840 0.249 0.000 0.852 218 L CB -0.875 41.337 42.059 0.255 0.000 1.199 218 L HN 0.354 nan 8.230 nan 0.000 0.486 219 T N -2.495 112.121 114.554 0.104 0.000 2.929 219 T HA -0.101 4.249 4.350 0.001 0.000 0.271 219 T C 1.645 176.445 174.700 0.167 0.000 1.085 219 T CA 0.975 63.074 62.100 -0.000 0.000 1.125 219 T CB -0.315 68.249 68.868 -0.507 0.000 0.874 219 T HN 0.201 nan 8.240 nan 0.000 0.494 220 R N 1.044 121.610 120.500 0.110 0.000 2.397 220 R HA 0.568 4.908 4.340 0.001 0.000 0.241 220 R C 0.977 177.359 176.300 0.136 0.000 0.914 220 R CA 0.107 56.277 56.100 0.117 0.000 1.071 220 R CB -0.447 29.880 30.300 0.045 0.000 1.116 220 R HN 0.549 nan 8.270 nan 0.000 0.524 221 A N 0.649 123.572 122.820 0.172 0.000 2.466 221 A HA 0.386 4.707 4.320 0.001 0.000 0.238 221 A C 1.466 179.127 177.584 0.127 0.000 1.074 221 A CA 0.593 52.717 52.037 0.145 0.000 0.774 221 A CB 0.353 19.456 19.000 0.171 0.000 1.015 221 A HN 0.303 nan 8.150 nan 0.000 0.498 222 A N 0.324 123.193 122.820 0.082 0.000 1.969 222 A HA 0.022 4.342 4.320 0.001 0.000 0.218 222 A C 0.914 178.531 177.584 0.056 0.000 1.169 222 A CA 1.875 53.949 52.037 0.061 0.000 0.635 222 A CB -0.049 18.972 19.000 0.035 0.000 0.810 222 A HN 0.756 nan 8.150 nan 0.000 0.445 223 D N -2.147 118.287 120.400 0.056 0.000 2.405 223 D HA 0.329 4.969 4.640 0.001 0.000 0.264 223 D C -2.274 174.066 176.300 0.066 0.000 1.240 223 D CA -1.719 52.300 54.000 0.032 0.000 0.893 223 D CB 1.179 41.978 40.800 -0.001 0.000 1.198 223 D HN -0.059 nan 8.370 nan 0.000 0.514 224 P HA -0.185 nan 4.420 nan 0.000 0.213 224 P C 1.744 179.158 177.300 0.190 0.000 1.176 224 P CA 0.478 63.727 63.100 0.248 0.000 0.919 224 P CB 0.352 32.236 31.700 0.307 0.000 0.791 225 L N -0.070 121.065 121.223 -0.146 0.000 2.021 225 L HA -0.217 4.123 4.340 0.001 0.000 0.215 225 L C 2.488 179.352 176.870 -0.009 0.000 1.074 225 L CA 2.001 56.656 54.840 -0.309 0.000 0.760 225 L CB -1.116 40.659 42.059 -0.474 0.000 0.889 225 L HN -0.153 nan 8.230 nan 0.000 0.433 226 R N -1.780 118.709 120.500 -0.019 0.000 2.115 226 R HA -0.121 4.220 4.340 0.001 0.000 0.230 226 R C 1.893 178.199 176.300 0.010 0.000 1.111 226 R CA 1.646 57.739 56.100 -0.011 0.000 0.976 226 R CB -0.264 30.017 30.300 -0.031 0.000 0.870 226 R HN 0.410 nan 8.270 nan 0.000 0.445 227 T N -0.121 114.477 114.554 0.074 0.000 2.951 227 T HA -0.125 4.225 4.350 0.001 0.000 0.268 227 T C 1.038 175.838 174.700 0.167 0.000 1.073 227 T CA 0.921 63.070 62.100 0.083 0.000 1.134 227 T CB -0.250 68.720 68.868 0.170 0.000 0.884 227 T HN 0.331 nan 8.240 nan 0.000 0.479 228 Y N 1.731 122.098 120.300 0.110 0.000 2.314 228 Y HA 0.174 4.725 4.550 0.000 0.000 0.293 228 Y C 2.419 178.314 175.900 -0.009 0.000 1.129 228 Y CA 0.504 58.663 58.100 0.099 0.000 1.201 228 Y CB -0.458 38.183 38.460 0.301 0.000 0.999 228 Y HN 0.181 nan 8.280 nan 0.000 0.541 229 A N 0.312 123.143 122.820 0.019 0.000 1.930 229 A HA -0.167 4.154 4.320 0.001 0.000 0.217 229 A C 2.351 179.694 177.584 -0.401 0.000 1.175 229 A CA 1.595 53.518 52.037 -0.190 0.000 0.627 229 A CB -0.686 18.216 19.000 -0.164 0.000 0.815 229 A HN 0.478 nan 8.150 nan 0.000 0.443 230 R N -0.740 119.619 120.500 -0.234 0.000 2.115 230 R HA -0.093 4.247 4.340 0.001 0.000 0.230 230 R C 1.989 178.287 176.300 -0.003 0.000 1.111 230 R CA 1.443 57.447 56.100 -0.160 0.000 0.976 230 R CB -0.367 29.811 30.300 -0.204 0.000 0.870 230 R HN 0.426 nan 8.270 nan 0.000 0.445 231 L N 1.493 122.690 121.223 -0.043 0.000 2.017 231 L HA -0.195 4.146 4.340 0.001 0.000 0.208 231 L C 2.095 178.848 176.870 -0.194 0.000 1.073 231 L CA 1.833 56.574 54.840 -0.165 0.000 0.745 231 L CB -0.467 41.193 42.059 -0.665 0.000 0.894 231 L HN 0.225 nan 8.230 nan 0.000 0.432 232 Q N -1.323 118.334 119.800 -0.238 0.000 2.061 232 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 232 Q C 2.119 178.339 176.000 0.366 0.000 0.984 232 Q CA 2.166 58.057 55.803 0.148 0.000 0.846 232 Q CB -0.444 28.353 28.738 0.098 0.000 0.902 232 Q HN 0.713 nan 8.270 nan 0.000 0.421 233 H N 0.433 119.591 119.070 0.148 0.000 2.293 233 H HA -0.099 4.457 4.556 0.000 0.000 0.300 233 H C 1.880 177.314 175.328 0.175 0.000 1.082 233 H CA 0.880 57.015 56.048 0.145 0.000 1.308 233 H CB 0.133 29.948 29.762 0.089 0.000 1.375 233 H HN 0.310 nan 8.280 nan 0.000 0.495 234 E N 0.056 120.453 120.200 0.328 0.000 2.333 234 E HA -0.168 4.182 4.350 0.001 0.000 0.198 234 E C 0.439 177.211 176.600 0.287 0.000 1.007 234 E CA 0.092 56.653 56.400 0.268 0.000 0.845 234 E CB 0.078 29.953 29.700 0.291 0.000 0.766 234 E HN 0.462 nan 8.360 nan 0.000 0.507 235 W N 2.961 124.368 121.300 0.178 0.000 2.318 235 W HA 0.107 4.767 4.660 0.000 0.000 0.362 235 W C -0.617 175.984 176.519 0.137 0.000 0.978 235 W CA -0.132 57.326 57.345 0.187 0.000 1.509 235 W CB -0.321 29.350 29.460 0.351 0.000 1.437 235 W HN 0.030 nan 8.180 nan 0.000 0.361 236 N N 0.000 118.658 118.700 -0.071 0.000 1.763 236 N HA 0.000 4.740 4.740 0.001 0.000 0.220 236 N CA 0.000 53.013 53.050 -0.061 0.000 0.885 236 N CB 0.000 38.506 38.487 0.032 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667