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 2pno_1_H DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.615 176.600 0.025 0.000 0.988 2 K CA 0.000 56.308 56.287 0.036 0.000 0.838 2 K CB 0.000 32.515 32.500 0.026 0.000 1.064 3 D N 1.920 122.323 120.400 0.005 0.000 2.349 3 D HA -0.024 4.616 4.640 -0.000 0.000 0.215 3 D C 0.875 177.162 176.300 -0.021 0.000 1.016 3 D CA 0.661 54.657 54.000 -0.006 0.000 0.870 3 D CB 0.355 41.147 40.800 -0.013 0.000 0.917 3 D HN 0.485 nan 8.370 nan 0.000 0.524 4 E N 0.002 120.188 120.200 -0.022 0.000 2.451 4 E HA 0.146 4.496 4.350 -0.000 0.000 0.194 4 E C 0.584 177.160 176.600 -0.040 0.000 1.027 4 E CA 0.066 56.437 56.400 -0.048 0.000 0.914 4 E CB 0.676 30.340 29.700 -0.059 0.000 1.054 4 E HN 0.030 nan 8.360 nan 0.000 0.461 5 V N -0.072 119.837 119.914 -0.009 0.000 3.392 5 V HA 0.183 4.303 4.120 -0.000 0.000 0.285 5 V C 1.737 177.818 176.094 -0.022 0.000 1.582 5 V CA 0.776 63.085 62.300 0.015 0.000 1.034 5 V CB 1.027 32.971 31.823 0.202 0.000 0.846 5 V HN 0.389 nan 8.190 nan 0.000 0.431 6 A N 0.066 122.881 122.820 -0.009 0.000 1.930 6 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 6 A C 1.929 179.493 177.584 -0.034 0.000 1.175 6 A CA 1.630 53.670 52.037 0.005 0.000 0.627 6 A CB -0.277 18.729 19.000 0.009 0.000 0.815 6 A HN 0.387 nan 8.150 nan 0.000 0.443 7 L N -0.853 120.325 121.223 -0.076 0.000 2.017 7 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 7 L C 2.346 179.121 176.870 -0.159 0.000 1.073 7 L CA 1.308 56.096 54.840 -0.087 0.000 0.745 7 L CB -0.938 41.071 42.059 -0.083 0.000 0.894 7 L HN 0.262 nan 8.230 nan 0.000 0.432 8 L N -0.471 120.556 121.223 -0.327 0.000 1.971 8 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 8 L C 2.641 179.233 176.870 -0.464 0.000 1.072 8 L CA 2.234 56.672 54.840 -0.670 0.000 0.758 8 L CB -1.607 39.630 42.059 -1.369 0.000 0.889 8 L HN 0.292 nan 8.230 nan 0.000 0.433 9 A N -1.152 121.559 122.820 -0.182 0.000 1.978 9 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 9 A C 2.446 180.105 177.584 0.125 0.000 1.170 9 A CA 1.862 54.023 52.037 0.207 0.000 0.636 9 A CB -0.836 18.337 19.000 0.288 0.000 0.810 9 A HN 0.449 nan 8.150 nan 0.000 0.448 10 A N -0.430 122.417 122.820 0.045 0.000 1.835 10 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 10 A C 2.189 179.825 177.584 0.086 0.000 1.199 10 A CA 1.778 53.851 52.037 0.059 0.000 0.615 10 A CB -1.204 17.816 19.000 0.032 0.000 0.838 10 A HN 0.453 nan 8.150 nan 0.000 0.444 11 V N 0.166 120.118 119.914 0.063 0.000 2.278 11 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 11 V C 2.755 178.989 176.094 0.233 0.000 1.062 11 V CA 2.676 65.058 62.300 0.137 0.000 1.038 11 V CB -1.498 30.387 31.823 0.103 0.000 0.646 11 V HN 0.654 nan 8.190 nan 0.000 0.447 12 T N 0.157 114.828 114.554 0.195 0.000 2.652 12 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 12 T C 1.880 176.767 174.700 0.311 0.000 1.039 12 T CA 2.016 64.297 62.100 0.301 0.000 1.153 12 T CB -0.410 68.680 68.868 0.371 0.000 0.863 12 T HN 0.319 nan 8.240 nan 0.000 0.428 13 L N 0.694 122.052 121.223 0.225 0.000 2.042 13 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 13 L C 2.187 179.148 176.870 0.152 0.000 1.076 13 L CA 1.404 56.349 54.840 0.175 0.000 0.749 13 L CB -0.766 41.367 42.059 0.124 0.000 0.893 13 L HN 0.163 nan 8.230 nan 0.000 0.432 14 L N -0.377 120.934 121.223 0.147 0.000 2.012 14 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 14 L C 2.382 179.317 176.870 0.107 0.000 1.073 14 L CA 2.084 56.986 54.840 0.104 0.000 0.748 14 L CB -1.327 40.803 42.059 0.119 0.000 0.891 14 L HN 0.341 nan 8.230 nan 0.000 0.431 15 G N -1.287 107.660 108.800 0.246 0.000 2.491 15 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 15 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 15 G C 1.602 176.687 174.900 0.309 0.000 1.180 15 G CA 1.137 46.464 45.100 0.379 0.000 0.774 15 G HN 0.310 nan 8.290 nan 0.000 0.562 16 V N 0.816 120.940 119.914 0.351 0.000 2.324 16 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 16 V C 2.959 179.007 176.094 -0.077 0.000 1.060 16 V CA 1.742 64.101 62.300 0.099 0.000 1.042 16 V CB -0.420 31.499 31.823 0.160 0.000 0.650 16 V HN 0.362 nan 8.190 nan 0.000 0.450 17 L N -1.127 120.071 121.223 -0.043 0.000 2.046 17 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 17 L C 2.403 179.148 176.870 -0.209 0.000 1.077 17 L CA 1.338 56.119 54.840 -0.099 0.000 0.747 17 L CB -0.493 41.525 42.059 -0.069 0.000 0.896 17 L HN 0.340 nan 8.230 nan 0.000 0.432 18 L N -0.727 120.320 121.223 -0.293 0.000 2.017 18 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 18 L C 2.665 179.003 176.870 -0.887 0.000 1.073 18 L CA 1.743 56.236 54.840 -0.579 0.000 0.745 18 L CB -0.539 41.193 42.059 -0.544 0.000 0.894 18 L HN 0.245 nan 8.230 nan 0.000 0.432 19 Q N -0.309 119.102 119.800 -0.648 0.000 2.084 19 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 19 Q C 2.336 178.128 176.000 -0.346 0.000 0.978 19 Q CA 1.649 57.125 55.803 -0.546 0.000 0.844 19 Q CB -0.696 27.653 28.738 -0.648 0.000 0.898 19 Q HN 0.677 nan 8.270 nan 0.000 0.426 20 A N 0.229 122.887 122.820 -0.270 0.000 1.940 20 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 20 A C 2.008 179.507 177.584 -0.142 0.000 1.176 20 A CA 1.560 53.501 52.037 -0.160 0.000 0.631 20 A CB -0.877 18.059 19.000 -0.106 0.000 0.814 20 A HN 0.441 nan 8.150 nan 0.000 0.446 21 Y N -0.389 119.716 120.300 -0.326 0.000 2.114 21 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 21 Y C 2.050 177.805 175.900 -0.242 0.000 1.143 21 Y CA 1.784 59.706 58.100 -0.296 0.000 1.135 21 Y CB -0.650 37.579 38.460 -0.386 0.000 0.980 21 Y HN 0.324 nan 8.280 nan 0.000 0.499 22 F N 0.165 119.814 119.950 -0.501 0.000 2.091 22 F HA -0.343 4.184 4.527 -0.000 0.000 0.299 22 F C 2.849 178.404 175.800 -0.408 0.000 1.103 22 F CA 1.142 58.678 58.000 -0.772 0.000 1.228 22 F CB -0.734 37.906 39.000 -0.599 0.000 0.984 22 F HN 0.270 nan 8.300 nan 0.000 0.477 23 S N 0.673 116.326 115.700 -0.078 0.000 2.402 23 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 23 S C 1.806 176.357 174.600 -0.080 0.000 1.021 23 S CA 0.752 58.917 58.200 -0.058 0.000 0.974 23 S CB -0.882 62.283 63.200 -0.057 0.000 0.800 23 S HN 0.403 nan 8.310 nan 0.000 0.484 24 L N 0.736 121.872 121.223 -0.144 0.000 2.083 24 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 24 L C 3.127 179.903 176.870 -0.157 0.000 1.083 24 L CA 1.108 55.864 54.840 -0.141 0.000 0.752 24 L CB -0.538 41.426 42.059 -0.158 0.000 0.899 24 L HN 0.340 nan 8.230 nan 0.000 0.433 25 Q N -0.400 119.255 119.800 -0.242 0.000 2.084 25 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 25 Q C 2.422 178.411 176.000 -0.018 0.000 0.978 25 Q CA 1.307 57.029 55.803 -0.134 0.000 0.844 25 Q CB -0.491 28.224 28.738 -0.039 0.000 0.898 25 Q HN 0.392 nan 8.270 nan 0.000 0.426 26 V N 1.228 121.144 119.914 0.002 0.000 2.358 26 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 26 V C 2.375 178.506 176.094 0.062 0.000 1.047 26 V CA 1.310 63.611 62.300 0.002 0.000 1.035 26 V CB -0.584 31.245 31.823 0.011 0.000 0.658 26 V HN 0.260 nan 8.190 nan 0.000 0.452 27 I N 0.004 120.597 120.570 0.039 0.000 2.194 27 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 27 I C 2.726 178.863 176.117 0.034 0.000 1.093 27 I CA 1.931 63.260 61.300 0.048 0.000 1.355 27 I CB -0.412 37.595 38.000 0.012 0.000 1.046 27 I HN 0.322 nan 8.210 nan 0.000 0.413 28 S N 0.332 116.028 115.700 -0.007 0.000 2.345 28 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 28 S C 2.192 176.758 174.600 -0.057 0.000 1.031 28 S CA 1.357 59.533 58.200 -0.039 0.000 0.996 28 S CB -0.216 62.947 63.200 -0.062 0.000 0.882 28 S HN 0.492 nan 8.310 nan 0.000 0.445 29 A N 1.103 123.909 122.820 -0.024 0.000 2.076 29 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 29 A C 2.161 179.899 177.584 0.257 0.000 1.160 29 A CA 1.241 53.280 52.037 0.003 0.000 0.653 29 A CB -0.462 18.582 19.000 0.074 0.000 0.801 29 A HN 0.543 nan 8.150 nan 0.000 0.455 30 R N -1.128 119.545 120.500 0.288 0.000 2.075 30 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 30 R C 2.522 178.854 176.300 0.053 0.000 1.114 30 R CA 1.223 57.483 56.100 0.267 0.000 0.972 30 R CB -0.225 30.221 30.300 0.244 0.000 0.869 30 R HN 0.590 nan 8.270 nan 0.000 0.437 31 R N 0.492 120.996 120.500 0.006 0.000 2.070 31 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 31 R C 2.128 178.372 176.300 -0.093 0.000 1.138 31 R CA 1.701 57.777 56.100 -0.041 0.000 0.936 31 R CB -0.354 29.919 30.300 -0.046 0.000 0.839 31 R HN 0.198 nan 8.270 nan 0.000 0.429 32 A N 0.203 122.900 122.820 -0.205 0.000 1.948 32 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 32 A C 1.562 178.932 177.584 -0.357 0.000 1.177 32 A CA 1.403 53.205 52.037 -0.392 0.000 0.636 32 A CB -0.493 18.080 19.000 -0.712 0.000 0.815 32 A HN 0.486 nan 8.150 nan 0.000 0.449 33 F N -2.276 117.700 119.950 0.044 0.000 2.668 33 F HA 0.385 4.912 4.527 -0.000 0.000 0.301 33 F C 0.787 176.541 175.800 -0.076 0.000 1.106 33 F CA -0.427 57.575 58.000 0.004 0.000 1.289 33 F CB 0.267 39.302 39.000 0.058 0.000 1.006 33 F HN 0.048 nan 8.300 nan 0.000 0.535 34 R N 1.510 122.034 120.500 0.040 0.000 3.188 34 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 34 R C -1.538 174.698 176.300 -0.106 0.000 0.918 34 R CA -0.015 56.069 56.100 -0.027 0.000 0.629 34 R CB -1.317 28.978 30.300 -0.008 0.000 1.087 34 R HN 0.113 nan 8.270 nan 0.000 0.462 35 V N 2.069 121.861 119.914 -0.203 0.000 2.334 35 V HA 0.251 4.371 4.120 -0.000 0.000 0.281 35 V C 0.435 176.390 176.094 -0.231 0.000 1.016 35 V CA -0.553 61.528 62.300 -0.366 0.000 0.832 35 V CB 1.925 33.174 31.823 -0.956 0.000 0.999 35 V HN 0.388 nan 8.190 nan 0.000 0.439 36 S N 8.218 123.822 115.700 -0.159 0.000 2.549 36 S HA 0.134 4.604 4.470 -0.000 0.000 0.286 36 S C -1.085 173.472 174.600 -0.072 0.000 1.314 36 S CA -0.703 57.443 58.200 -0.090 0.000 1.062 36 S CB 0.856 64.013 63.200 -0.071 0.000 0.865 36 S HN 0.649 nan 8.310 nan 0.000 0.498 37 P HA -0.210 nan 4.420 nan 0.000 0.224 37 P C -1.425 175.879 177.300 0.006 0.000 1.153 37 P CA 1.932 65.036 63.100 0.007 0.000 0.947 37 P CB -1.482 30.223 31.700 0.009 0.000 0.790 38 P HA 0.043 nan 4.420 nan 0.000 0.229 38 P C 0.671 177.959 177.300 -0.021 0.000 1.160 38 P CA 0.771 63.868 63.100 -0.005 0.000 0.777 38 P CB -0.514 31.180 31.700 -0.010 0.000 0.814 39 L N -0.454 120.737 121.223 -0.054 0.000 2.331 39 L HA 0.411 4.751 4.340 -0.000 0.000 0.278 39 L C 1.563 178.363 176.870 -0.117 0.000 1.106 39 L CA 0.251 55.035 54.840 -0.093 0.000 0.824 39 L CB -0.553 41.425 42.059 -0.134 0.000 1.142 39 L HN -0.139 nan 8.230 nan 0.000 0.443 40 T N 0.473 114.942 114.554 -0.142 0.000 3.044 40 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 40 T C 0.873 175.408 174.700 -0.277 0.000 1.081 40 T CA 1.041 62.971 62.100 -0.284 0.000 1.040 40 T CB -0.145 68.566 68.868 -0.261 0.000 0.962 40 T HN 1.044 nan 8.240 nan 0.000 0.506 41 T N -0.831 113.615 114.554 -0.179 0.000 2.912 41 T HA 0.812 5.162 4.350 -0.000 0.000 0.288 41 T C 0.134 174.732 174.700 -0.169 0.000 1.030 41 T CA -0.487 61.541 62.100 -0.119 0.000 1.020 41 T CB 2.354 71.172 68.868 -0.084 0.000 1.056 41 T HN 0.193 nan 8.240 nan 0.000 0.480 42 G N 1.000 109.740 108.800 -0.099 0.000 2.393 42 G HA2 0.559 4.519 3.960 -0.000 0.000 0.264 42 G HA3 0.559 4.519 3.960 -0.000 0.000 0.264 42 G C -3.107 171.754 174.900 -0.065 0.000 1.221 42 G CA -0.924 44.092 45.100 -0.140 0.000 0.912 42 G HN 0.733 nan 8.290 nan 0.000 0.483 43 P HA 0.203 nan 4.420 nan 0.000 0.264 43 P C -2.088 175.151 177.300 -0.102 0.000 1.183 43 P CA -0.647 62.371 63.100 -0.137 0.000 0.763 43 P CB 0.760 32.295 31.700 -0.276 0.000 0.807 44 P HA -0.208 nan 4.420 nan 0.000 0.217 44 P C 1.337 178.571 177.300 -0.109 0.000 1.148 44 P CA 1.543 64.600 63.100 -0.072 0.000 0.834 44 P CB 0.068 31.726 31.700 -0.071 0.000 0.783 45 E N -1.655 118.395 120.200 -0.250 0.000 2.085 45 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 45 E C 1.713 178.248 176.600 -0.109 0.000 0.994 45 E CA 1.135 57.351 56.400 -0.307 0.000 0.801 45 E CB -1.012 28.210 29.700 -0.796 0.000 0.743 45 E HN 0.290 nan 8.360 nan 0.000 0.453 46 F N 1.493 121.313 119.950 -0.217 0.000 2.098 46 F HA -0.098 4.429 4.527 -0.000 0.000 0.294 46 F C 1.979 177.789 175.800 0.016 0.000 1.107 46 F CA 1.378 59.441 58.000 0.105 0.000 1.234 46 F CB -0.023 39.073 39.000 0.160 0.000 1.002 46 F HN -0.068 nan 8.300 nan 0.000 0.472 47 E N 0.231 120.532 120.200 0.168 0.000 2.130 47 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 47 E C 2.332 178.866 176.600 -0.109 0.000 0.998 47 E CA 1.430 57.867 56.400 0.062 0.000 0.806 47 E CB -0.259 29.499 29.700 0.096 0.000 0.738 47 E HN 0.482 nan 8.360 nan 0.000 0.459 48 R N 0.347 120.748 120.500 -0.164 0.000 2.070 48 R HA -0.133 4.207 4.340 -0.000 0.000 0.233 48 R C 2.527 178.423 176.300 -0.673 0.000 1.137 48 R CA 1.274 57.167 56.100 -0.345 0.000 0.945 48 R CB -0.451 29.766 30.300 -0.139 0.000 0.845 48 R HN 0.036 nan 8.270 nan 0.000 0.430 49 V N 0.443 120.053 119.914 -0.508 0.000 2.233 49 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 49 V C 2.008 177.786 176.094 -0.527 0.000 1.050 49 V CA 2.146 64.089 62.300 -0.595 0.000 1.010 49 V CB -0.691 30.905 31.823 -0.378 0.000 0.637 49 V HN 0.376 nan 8.190 nan 0.000 0.444 50 Y N 1.170 121.073 120.300 -0.662 0.000 2.040 50 Y HA -0.315 4.235 4.550 -0.000 0.000 0.275 50 Y C 2.750 178.443 175.900 -0.344 0.000 1.171 50 Y CA 2.094 59.890 58.100 -0.507 0.000 1.123 50 Y CB -0.278 37.817 38.460 -0.608 0.000 0.963 50 Y HN 0.025 nan 8.280 nan 0.000 0.493 51 R N 0.878 121.180 120.500 -0.330 0.000 2.091 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 51 R C 2.526 178.537 176.300 -0.481 0.000 1.136 51 R CA 1.207 57.080 56.100 -0.379 0.000 0.959 51 R CB -1.629 28.538 30.300 -0.221 0.000 0.856 51 R HN 0.600 nan 8.270 nan 0.000 0.437 52 A N 1.274 123.591 122.820 -0.838 0.000 1.851 52 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 52 A C 2.163 179.692 177.584 -0.091 0.000 1.195 52 A CA 1.763 53.505 52.037 -0.492 0.000 0.622 52 A CB -0.685 17.799 19.000 -0.859 0.000 0.831 52 A HN 0.338 nan 8.150 nan 0.000 0.444 53 Q N 0.100 119.841 119.800 -0.099 0.000 2.112 53 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 53 Q C 2.094 178.051 176.000 -0.071 0.000 0.987 53 Q CA 2.505 58.304 55.803 -0.007 0.000 0.858 53 Q CB -0.483 28.262 28.738 0.012 0.000 0.905 53 Q HN 0.409 nan 8.270 nan 0.000 0.420 54 V N 1.991 121.759 119.914 -0.243 0.000 2.427 54 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 54 V C 2.442 178.521 176.094 -0.025 0.000 1.051 54 V CA 1.920 64.087 62.300 -0.221 0.000 1.048 54 V CB -0.865 30.677 31.823 -0.468 0.000 0.666 54 V HN 0.493 nan 8.190 nan 0.000 0.456 55 N N -0.427 118.309 118.700 0.060 0.000 2.142 55 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 55 N C 1.930 177.591 175.510 0.252 0.000 1.023 55 N CA 1.859 55.033 53.050 0.207 0.000 0.852 55 N CB -0.083 38.603 38.487 0.332 0.000 0.998 55 N HN 0.480 nan 8.380 nan 0.000 0.424 56 C N 0.248 119.661 119.300 0.188 0.000 2.413 56 C HA -0.037 4.423 4.460 -0.000 0.000 0.276 56 C C 3.088 178.252 174.990 0.290 0.000 1.248 56 C CA 0.668 59.826 59.018 0.234 0.000 1.742 56 C CB -1.173 26.730 27.740 0.272 0.000 2.017 56 C HN 0.474 nan 8.230 nan 0.000 0.481 57 S N 0.544 116.355 115.700 0.184 0.000 2.382 57 S HA -0.183 4.287 4.470 -0.000 0.000 0.228 57 S C 1.792 176.496 174.600 0.174 0.000 1.027 57 S CA 1.835 60.115 58.200 0.134 0.000 0.991 57 S CB -0.424 62.798 63.200 0.037 0.000 0.823 57 S HN 0.891 nan 8.310 nan 0.000 0.469 58 E N -0.825 119.451 120.200 0.127 0.000 2.371 58 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 58 E C 1.130 177.709 176.600 -0.034 0.000 1.012 58 E CA 0.750 57.164 56.400 0.023 0.000 0.860 58 E CB -0.290 29.368 29.700 -0.069 0.000 0.811 58 E HN 0.597 nan 8.360 nan 0.000 0.502 59 Y N -0.804 119.582 120.300 0.143 0.000 2.503 59 Y HA 0.095 4.645 4.550 -0.000 0.000 0.278 59 Y C 1.651 177.688 175.900 0.229 0.000 1.111 59 Y CA 0.092 58.279 58.100 0.146 0.000 1.270 59 Y CB 0.040 38.589 38.460 0.149 0.000 1.063 59 Y HN 0.040 nan 8.280 nan 0.000 0.548 60 F N 2.063 122.180 119.950 0.278 0.000 2.063 60 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 60 F C -0.816 175.136 175.800 0.253 0.000 1.109 60 F CA 1.643 59.819 58.000 0.292 0.000 1.212 60 F CB -1.463 37.672 39.000 0.224 0.000 0.973 60 F HN -0.006 nan 8.300 nan 0.000 0.480 61 P HA -0.167 nan 4.420 nan 0.000 0.218 61 P C 2.167 179.447 177.300 -0.034 0.000 1.149 61 P CA 1.468 64.599 63.100 0.051 0.000 0.817 61 P CB -0.129 31.611 31.700 0.066 0.000 0.785 62 L N -2.026 119.197 121.223 -0.001 0.000 2.046 62 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 62 L C 2.414 179.218 176.870 -0.109 0.000 1.077 62 L CA 1.706 56.515 54.840 -0.051 0.000 0.747 62 L CB -0.995 41.054 42.059 -0.017 0.000 0.896 62 L HN 0.012 nan 8.230 nan 0.000 0.432 63 F N 0.832 120.614 119.950 -0.280 0.000 2.102 63 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 63 F C 2.264 177.870 175.800 -0.323 0.000 1.105 63 F CA 1.438 59.164 58.000 -0.457 0.000 1.239 63 F CB -0.401 38.205 39.000 -0.657 0.000 0.991 63 F HN -0.141 nan 8.300 nan 0.000 0.474 64 L N 0.541 121.369 121.223 -0.657 0.000 1.971 64 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 64 L C 2.952 179.670 176.870 -0.253 0.000 1.072 64 L CA 1.584 56.081 54.840 -0.571 0.000 0.758 64 L CB -1.427 40.437 42.059 -0.325 0.000 0.889 64 L HN 0.343 nan 8.230 nan 0.000 0.433 65 A N -0.640 122.072 122.820 -0.181 0.000 1.873 65 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 65 A C 2.341 179.870 177.584 -0.092 0.000 1.193 65 A CA 2.687 54.664 52.037 -0.099 0.000 0.629 65 A CB -1.109 17.833 19.000 -0.097 0.000 0.826 65 A HN 0.441 nan 8.150 nan 0.000 0.447 66 T N -0.131 114.322 114.554 -0.168 0.000 2.674 66 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 66 T C 1.858 176.456 174.700 -0.170 0.000 1.039 66 T CA 1.478 63.485 62.100 -0.156 0.000 1.150 66 T CB -0.486 68.275 68.868 -0.179 0.000 0.864 66 T HN 0.363 nan 8.240 nan 0.000 0.427 67 L N -0.195 120.826 121.223 -0.337 0.000 1.991 67 L HA -0.172 4.168 4.340 -0.000 0.000 0.221 67 L C 2.094 178.795 176.870 -0.281 0.000 1.079 67 L CA 1.975 56.573 54.840 -0.404 0.000 0.778 67 L CB -0.666 40.931 42.059 -0.769 0.000 0.893 67 L HN 0.399 nan 8.230 nan 0.000 0.437 68 W N -1.216 119.959 121.300 -0.209 0.000 2.379 68 W HA -0.112 4.548 4.660 -0.000 0.000 0.307 68 W C 2.536 179.049 176.519 -0.010 0.000 1.200 68 W CA 1.592 58.879 57.345 -0.098 0.000 1.297 68 W CB -1.027 28.372 29.460 -0.102 0.000 1.140 68 W HN -0.064 nan 8.180 nan 0.000 0.507 69 V N 0.821 120.846 119.914 0.184 0.000 2.287 69 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 69 V C 2.330 178.525 176.094 0.169 0.000 1.053 69 V CA 2.234 64.613 62.300 0.132 0.000 1.027 69 V CB -1.705 30.107 31.823 -0.018 0.000 0.646 69 V HN 0.246 nan 8.190 nan 0.000 0.447 70 A N 0.445 123.316 122.820 0.084 0.000 1.877 70 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 70 A C 2.443 180.137 177.584 0.183 0.000 1.186 70 A CA 1.918 54.023 52.037 0.114 0.000 0.620 70 A CB -1.297 17.708 19.000 0.009 0.000 0.822 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 G N -0.165 108.678 108.800 0.072 0.000 2.442 71 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 71 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 71 G C 1.512 176.451 174.900 0.066 0.000 1.141 71 G CA 1.216 46.328 45.100 0.021 0.000 0.763 71 G HN 0.485 nan 8.290 nan 0.000 0.554 72 I N -1.137 119.524 120.570 0.151 0.000 2.400 72 I HA 0.099 4.269 4.170 -0.000 0.000 0.248 72 I C 1.811 177.958 176.117 0.051 0.000 1.109 72 I CA 0.610 61.982 61.300 0.120 0.000 1.425 72 I CB 0.036 38.179 38.000 0.239 0.000 1.094 72 I HN 0.059 nan 8.210 nan 0.000 0.425 73 F N -1.374 118.625 119.950 0.082 0.000 2.749 73 F HA 0.104 4.631 4.527 -0.000 0.000 0.300 73 F C 1.550 177.456 175.800 0.176 0.000 1.103 73 F CA 0.303 58.360 58.000 0.095 0.000 1.342 73 F CB 0.213 39.259 39.000 0.077 0.000 1.098 73 F HN -0.041 nan 8.300 nan 0.000 0.586 74 F N -1.404 118.651 119.950 0.174 0.000 2.347 74 F HA 0.331 4.858 4.527 -0.000 0.000 0.266 74 F C -0.352 175.546 175.800 0.164 0.000 0.884 74 F CA 0.113 58.201 58.000 0.147 0.000 1.123 74 F CB 0.649 39.733 39.000 0.139 0.000 1.098 74 F HN -0.156 nan 8.300 nan 0.000 0.803 75 H N 0.265 119.443 119.070 0.180 0.000 3.163 75 H HA 0.152 4.708 4.556 -0.000 0.000 0.298 75 H C 0.359 175.732 175.328 0.075 0.000 1.187 75 H CA -0.094 55.973 56.048 0.030 0.000 1.525 75 H CB 0.671 30.417 29.762 -0.028 0.000 2.172 75 H HN 0.234 nan 8.280 nan 0.000 0.397 76 E N 2.981 123.083 120.200 -0.163 0.000 2.049 76 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 76 E C 1.924 178.543 176.600 0.031 0.000 1.007 76 E CA 1.815 58.154 56.400 -0.102 0.000 0.809 76 E CB -0.211 29.382 29.700 -0.177 0.000 0.749 76 E HN 0.841 nan 8.360 nan 0.000 0.450 77 G N 0.424 109.293 108.800 0.113 0.000 2.422 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 77 G C 1.619 176.684 174.900 0.275 0.000 1.146 77 G CA 1.062 46.310 45.100 0.248 0.000 0.769 77 G HN 0.434 nan 8.290 nan 0.000 0.547 78 A N 1.188 124.280 122.820 0.454 0.000 1.873 78 A HA 0.318 4.638 4.320 -0.000 0.000 0.215 78 A C 2.846 180.515 177.584 0.142 0.000 1.186 78 A CA 2.210 54.352 52.037 0.175 0.000 0.616 78 A CB -0.891 18.217 19.000 0.180 0.000 0.823 78 A HN 0.777 nan 8.150 nan 0.000 0.442 79 A N 0.042 122.960 122.820 0.163 0.000 1.865 79 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 79 A C 2.539 180.129 177.584 0.010 0.000 1.191 79 A CA 2.432 54.499 52.037 0.050 0.000 0.623 79 A CB -1.189 17.815 19.000 0.006 0.000 0.826 79 A HN 1.150 nan 8.150 nan 0.000 0.444 80 A N -0.606 122.213 122.820 -0.001 0.000 1.940 80 A HA -0.073 4.246 4.320 -0.000 0.000 0.219 80 A C 2.203 179.812 177.584 0.043 0.000 1.176 80 A CA 1.546 53.577 52.037 -0.010 0.000 0.631 80 A CB -0.550 18.433 19.000 -0.029 0.000 0.814 80 A HN 0.490 nan 8.150 nan 0.000 0.446 81 L N -1.089 120.163 121.223 0.049 0.000 2.056 81 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 81 L C 2.747 179.654 176.870 0.062 0.000 1.078 81 L CA 1.329 56.194 54.840 0.042 0.000 0.749 81 L CB -0.545 41.532 42.059 0.030 0.000 0.901 81 L HN 0.529 nan 8.230 nan 0.000 0.433 82 C N -0.190 119.154 119.300 0.074 0.000 2.432 82 C HA -0.132 4.328 4.460 -0.000 0.000 0.277 82 C C 2.874 177.974 174.990 0.183 0.000 1.249 82 C CA 0.923 60.003 59.018 0.102 0.000 1.725 82 C CB -1.434 26.349 27.740 0.072 0.000 2.028 82 C HN 0.718 nan 8.230 nan 0.000 0.477 83 G N 0.195 109.119 108.800 0.207 0.000 2.513 83 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 83 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 83 G C 1.581 176.691 174.900 0.351 0.000 1.160 83 G CA 0.960 46.311 45.100 0.418 0.000 0.767 83 G HN 0.540 nan 8.290 nan 0.000 0.571 84 L N -0.040 121.315 121.223 0.219 0.000 2.012 84 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 84 L C 3.105 180.079 176.870 0.173 0.000 1.073 84 L CA 0.928 55.875 54.840 0.179 0.000 0.748 84 L CB -0.435 41.648 42.059 0.041 0.000 0.891 84 L HN 0.150 nan 8.230 nan 0.000 0.431 85 V N -0.944 119.040 119.914 0.117 0.000 2.255 85 V HA -0.375 3.745 4.120 -0.000 0.000 0.247 85 V C 2.146 178.343 176.094 0.173 0.000 1.051 85 V CA 2.190 64.553 62.300 0.105 0.000 1.018 85 V CB -0.784 31.090 31.823 0.085 0.000 0.641 85 V HN 0.447 nan 8.190 nan 0.000 0.445 86 Y N 0.543 120.893 120.300 0.085 0.000 2.053 86 Y HA -0.291 4.259 4.550 -0.000 0.000 0.277 86 Y C 2.321 178.221 175.900 0.000 0.000 1.159 86 Y CA 1.994 60.114 58.100 0.034 0.000 1.125 86 Y CB -0.416 38.062 38.460 0.032 0.000 0.969 86 Y HN 0.113 nan 8.280 nan 0.000 0.492 87 L N -1.231 120.038 121.223 0.076 0.000 2.013 87 L HA -0.283 4.057 4.340 -0.000 0.000 0.212 87 L C 2.368 179.228 176.870 -0.017 0.000 1.073 87 L CA 1.707 56.520 54.840 -0.044 0.000 0.753 87 L CB -0.796 41.303 42.059 0.067 0.000 0.890 87 L HN 0.246 nan 8.230 nan 0.000 0.432 88 F N -0.072 119.836 119.950 -0.070 0.000 2.146 88 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 88 F C 2.612 178.390 175.800 -0.037 0.000 1.096 88 F CA 1.128 59.106 58.000 -0.037 0.000 1.275 88 F CB -0.837 38.156 39.000 -0.011 0.000 1.008 88 F HN -0.006 nan 8.300 nan 0.000 0.480 89 A N -0.188 122.687 122.820 0.091 0.000 1.940 89 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 89 A C 2.396 179.948 177.584 -0.054 0.000 1.176 89 A CA 1.359 53.400 52.037 0.006 0.000 0.631 89 A CB -0.466 18.508 19.000 -0.044 0.000 0.814 89 A HN 0.129 nan 8.150 nan 0.000 0.446 90 R N -0.939 119.442 120.500 -0.197 0.000 2.075 90 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 90 R C 2.133 178.567 176.300 0.223 0.000 1.126 90 R CA 1.439 57.478 56.100 -0.101 0.000 0.963 90 R CB -1.241 28.922 30.300 -0.229 0.000 0.858 90 R HN 0.585 nan 8.270 nan 0.000 0.435 91 L N 1.312 122.661 121.223 0.210 0.000 2.012 91 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 91 L C 2.309 179.322 176.870 0.239 0.000 1.073 91 L CA 1.802 56.813 54.840 0.284 0.000 0.748 91 L CB -0.242 41.801 42.059 -0.025 0.000 0.891 91 L HN -0.057 nan 8.230 nan 0.000 0.431 92 R N -0.938 119.653 120.500 0.151 0.000 2.083 92 R HA -0.229 4.111 4.340 -0.000 0.000 0.237 92 R C 2.204 178.585 176.300 0.134 0.000 1.137 92 R CA 2.039 58.217 56.100 0.129 0.000 0.951 92 R CB -1.572 28.792 30.300 0.107 0.000 0.851 92 R HN 0.620 nan 8.270 nan 0.000 0.434 93 Y N 0.466 120.775 120.300 0.015 0.000 2.128 93 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 93 Y C 2.210 178.116 175.900 0.009 0.000 1.154 93 Y CA 1.811 59.900 58.100 -0.018 0.000 1.149 93 Y CB -0.639 37.781 38.460 -0.066 0.000 0.976 93 Y HN 0.036 nan 8.280 nan 0.000 0.505 94 F N 1.267 121.181 119.950 -0.060 0.000 2.095 94 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 94 F C 2.285 177.961 175.800 -0.207 0.000 1.104 94 F CA 2.366 60.179 58.000 -0.310 0.000 1.232 94 F CB -0.510 38.086 39.000 -0.673 0.000 0.987 94 F HN 0.184 nan 8.300 nan 0.000 0.475 95 Q N -0.266 119.567 119.800 0.054 0.000 2.083 95 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 95 Q C 2.577 178.518 176.000 -0.098 0.000 0.969 95 Q CA 1.240 57.047 55.803 0.007 0.000 0.838 95 Q CB -0.811 28.007 28.738 0.133 0.000 0.900 95 Q HN 0.577 nan 8.270 nan 0.000 0.436 96 G N 0.257 109.001 108.800 -0.092 0.000 2.459 96 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 96 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 96 G C 1.156 175.962 174.900 -0.156 0.000 1.183 96 G CA 0.804 45.836 45.100 -0.112 0.000 0.776 96 G HN 0.285 nan 8.290 nan 0.000 0.552 97 Y N 2.167 122.198 120.300 -0.448 0.000 2.151 97 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 97 Y C 2.997 178.658 175.900 -0.399 0.000 1.166 97 Y CA 0.858 58.660 58.100 -0.496 0.000 1.163 97 Y CB -0.779 37.223 38.460 -0.764 0.000 0.974 97 Y HN 0.263 nan 8.280 nan 0.000 0.511 98 A N -0.058 122.599 122.820 -0.272 0.000 1.933 98 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 98 A C 2.492 179.996 177.584 -0.133 0.000 1.175 98 A CA 2.591 54.444 52.037 -0.307 0.000 0.628 98 A CB -1.092 17.656 19.000 -0.421 0.000 0.814 98 A HN 0.457 nan 8.150 nan 0.000 0.444 99 R N 0.110 120.554 120.500 -0.094 0.000 2.060 99 R HA 0.225 4.565 4.340 -0.000 0.000 0.225 99 R C 1.481 177.754 176.300 -0.045 0.000 1.155 99 R CA 1.751 57.820 56.100 -0.051 0.000 0.930 99 R CB -1.396 28.880 30.300 -0.040 0.000 0.829 99 R HN 1.213 nan 8.270 nan 0.000 0.433 100 S N -3.354 112.313 115.700 -0.054 0.000 2.546 100 S HA 0.625 5.095 4.470 -0.000 0.000 0.274 100 S C 0.756 175.298 174.600 -0.098 0.000 1.121 100 S CA -0.155 58.013 58.200 -0.055 0.000 0.887 100 S CB 2.001 65.168 63.200 -0.054 0.000 1.094 100 S HN 0.975 nan 8.310 nan 0.000 0.474 101 A N 0.779 123.536 122.820 -0.104 0.000 2.259 101 A HA -0.024 4.296 4.320 -0.000 0.000 0.212 101 A C 1.929 179.346 177.584 -0.280 0.000 1.178 101 A CA 1.754 53.632 52.037 -0.265 0.000 0.734 101 A CB -0.771 18.133 19.000 -0.159 0.000 0.774 101 A HN 0.901 nan 8.150 nan 0.000 0.481 102 Q N -0.079 119.619 119.800 -0.171 0.000 2.134 102 Q HA 0.129 4.469 4.340 -0.000 0.000 0.195 102 Q C 1.464 177.386 176.000 -0.129 0.000 0.958 102 Q CA 1.156 56.883 55.803 -0.126 0.000 0.840 102 Q CB -0.443 28.254 28.738 -0.069 0.000 0.918 102 Q HN 0.531 nan 8.270 nan 0.000 0.467 103 L N 1.340 122.487 121.223 -0.126 0.000 2.622 103 L HA 0.046 4.386 4.340 -0.000 0.000 0.233 103 L C 1.839 178.620 176.870 -0.148 0.000 1.156 103 L CA 0.740 55.521 54.840 -0.099 0.000 0.866 103 L CB -0.320 41.698 42.059 -0.069 0.000 0.980 103 L HN 0.315 nan 8.230 nan 0.000 0.448 104 R N -0.481 119.856 120.500 -0.271 0.000 2.210 104 R HA 0.010 4.350 4.340 -0.000 0.000 0.203 104 R C 1.913 178.094 176.300 -0.197 0.000 1.010 104 R CA 0.423 56.294 56.100 -0.381 0.000 1.008 104 R CB -0.450 29.352 30.300 -0.830 0.000 0.923 104 R HN 0.200 nan 8.270 nan 0.000 0.469 105 L N 1.066 122.173 121.223 -0.194 0.000 1.994 105 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 105 L C 2.801 179.546 176.870 -0.209 0.000 1.071 105 L CA 1.577 56.266 54.840 -0.253 0.000 0.745 105 L CB -0.736 41.264 42.059 -0.098 0.000 0.892 105 L HN 0.413 nan 8.230 nan 0.000 0.431 106 A N 0.547 123.418 122.820 0.084 0.000 1.849 106 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 106 A C 0.011 177.697 177.584 0.170 0.000 1.202 106 A CA 2.163 54.344 52.037 0.241 0.000 0.629 106 A CB -2.050 17.037 19.000 0.145 0.000 0.834 106 A HN 0.292 nan 8.150 nan 0.000 0.447 107 P HA -0.128 nan 4.420 nan 0.000 0.218 107 P C 1.643 178.981 177.300 0.064 0.000 1.148 107 P CA 1.009 64.168 63.100 0.098 0.000 0.822 107 P CB -0.124 31.648 31.700 0.120 0.000 0.784 108 L N -1.318 119.925 121.223 0.033 0.000 2.012 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 108 L C 2.235 179.023 176.870 -0.137 0.000 1.073 108 L CA 1.874 56.637 54.840 -0.128 0.000 0.748 108 L CB -1.471 40.474 42.059 -0.189 0.000 0.891 108 L HN -0.048 nan 8.230 nan 0.000 0.431 109 Y N -0.074 120.248 120.300 0.036 0.000 2.128 109 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 109 Y C 2.625 178.560 175.900 0.058 0.000 1.154 109 Y CA 1.319 59.450 58.100 0.052 0.000 1.149 109 Y CB -1.003 37.486 38.460 0.049 0.000 0.976 109 Y HN 0.367 nan 8.280 nan 0.000 0.505 110 A N 0.466 123.411 122.820 0.208 0.000 1.869 110 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 110 A C 2.470 180.115 177.584 0.102 0.000 1.203 110 A CA 2.917 55.035 52.037 0.135 0.000 0.638 110 A CB -1.445 17.617 19.000 0.102 0.000 0.831 110 A HN 0.541 nan 8.150 nan 0.000 0.450 111 S N 0.064 115.775 115.700 0.018 0.000 2.382 111 S HA 0.015 4.485 4.470 -0.000 0.000 0.228 111 S C 2.088 176.753 174.600 0.109 0.000 1.027 111 S CA 1.561 59.744 58.200 -0.029 0.000 0.991 111 S CB -0.763 62.234 63.200 -0.338 0.000 0.823 111 S HN 1.063 nan 8.310 nan 0.000 0.469 112 A N 2.374 125.235 122.820 0.069 0.000 1.902 112 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 112 A C 2.575 180.334 177.584 0.293 0.000 1.181 112 A CA 2.416 54.529 52.037 0.128 0.000 0.623 112 A CB -1.541 17.587 19.000 0.214 0.000 0.818 112 A HN 0.808 nan 8.150 nan 0.000 0.443 113 R N -0.671 120.002 120.500 0.288 0.000 2.070 113 R HA 0.094 4.434 4.340 -0.000 0.000 0.233 113 R C 2.637 179.081 176.300 0.241 0.000 1.137 113 R CA 2.391 58.660 56.100 0.282 0.000 0.945 113 R CB -1.760 28.652 30.300 0.187 0.000 0.845 113 R HN 0.996 nan 8.270 nan 0.000 0.430 114 A N 0.564 123.505 122.820 0.202 0.000 1.892 114 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 114 A C 2.459 180.145 177.584 0.171 0.000 1.188 114 A CA 1.764 53.917 52.037 0.195 0.000 0.631 114 A CB -0.549 18.597 19.000 0.242 0.000 0.822 114 A HN 0.497 nan 8.150 nan 0.000 0.447 115 L N -1.966 119.352 121.223 0.159 0.000 2.056 115 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 115 L C 2.246 179.079 176.870 -0.061 0.000 1.078 115 L CA 1.677 56.495 54.840 -0.036 0.000 0.749 115 L CB -0.510 41.465 42.059 -0.141 0.000 0.901 115 L HN 0.623 nan 8.230 nan 0.000 0.433 116 W N -1.569 119.760 121.300 0.049 0.000 2.388 116 W HA -0.208 4.452 4.660 -0.000 0.000 0.294 116 W C 2.334 178.849 176.519 -0.006 0.000 1.212 116 W CA 0.335 57.694 57.345 0.024 0.000 1.271 116 W CB -0.229 29.252 29.460 0.033 0.000 1.126 116 W HN 0.138 nan 8.180 nan 0.000 0.535 117 L N 0.285 121.646 121.223 0.230 0.000 1.989 117 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 117 L C 2.198 179.078 176.870 0.017 0.000 1.071 117 L CA 1.844 56.741 54.840 0.096 0.000 0.749 117 L CB -1.359 40.744 42.059 0.073 0.000 0.890 117 L HN 0.016 nan 8.230 nan 0.000 0.431 118 L N -1.816 119.414 121.223 0.011 0.000 2.013 118 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 118 L C 2.408 179.249 176.870 -0.048 0.000 1.073 118 L CA 1.317 56.131 54.840 -0.044 0.000 0.753 118 L CB -0.532 41.492 42.059 -0.060 0.000 0.890 118 L HN 0.119 nan 8.230 nan 0.000 0.432 119 V N -0.391 119.521 119.914 -0.003 0.000 2.343 119 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 119 V C 2.678 178.799 176.094 0.045 0.000 1.051 119 V CA 1.774 64.090 62.300 0.028 0.000 1.036 119 V CB -0.955 30.923 31.823 0.092 0.000 0.654 119 V HN 0.519 nan 8.190 nan 0.000 0.451 120 A N -0.121 122.735 122.820 0.061 0.000 1.883 120 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 120 A C 2.223 179.739 177.584 -0.113 0.000 1.186 120 A CA 1.889 53.928 52.037 0.002 0.000 0.624 120 A CB -0.554 18.448 19.000 0.002 0.000 0.822 120 A HN 0.483 nan 8.150 nan 0.000 0.444 121 L N -0.799 120.284 121.223 -0.233 0.000 1.970 121 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 121 L C 3.151 179.887 176.870 -0.222 0.000 1.071 121 L CA 1.423 55.953 54.840 -0.517 0.000 0.751 121 L CB -0.860 40.846 42.059 -0.588 0.000 0.889 121 L HN 0.451 nan 8.230 nan 0.000 0.432 122 A N -0.074 122.696 122.820 -0.084 0.000 1.997 122 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 122 A C 2.480 180.078 177.584 0.023 0.000 1.172 122 A CA 2.099 54.139 52.037 0.006 0.000 0.645 122 A CB -0.718 18.268 19.000 -0.024 0.000 0.813 122 A HN 0.498 nan 8.150 nan 0.000 0.454 123 A N -0.297 122.530 122.820 0.011 0.000 1.855 123 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 123 A C 2.182 179.816 177.584 0.084 0.000 1.191 123 A CA 1.411 53.472 52.037 0.040 0.000 0.613 123 A CB -0.632 18.391 19.000 0.038 0.000 0.829 123 A HN 0.470 nan 8.150 nan 0.000 0.442 124 L N -0.553 120.716 121.223 0.078 0.000 1.970 124 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 124 L C 2.905 179.930 176.870 0.259 0.000 1.071 124 L CA 1.370 56.304 54.840 0.157 0.000 0.751 124 L CB -1.177 40.979 42.059 0.161 0.000 0.889 124 L HN 0.492 nan 8.230 nan 0.000 0.432 125 G N 0.069 109.077 108.800 0.348 0.000 2.503 125 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 125 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 125 G C 1.643 176.764 174.900 0.369 0.000 1.131 125 G CA 0.965 46.318 45.100 0.422 0.000 0.756 125 G HN 0.248 nan 8.290 nan 0.000 0.572 126 L N -0.617 120.756 121.223 0.250 0.000 2.131 126 L HA 0.157 4.497 4.340 -0.000 0.000 0.206 126 L C 2.835 179.924 176.870 0.365 0.000 1.087 126 L CA 0.192 55.176 54.840 0.240 0.000 0.767 126 L CB -0.232 41.892 42.059 0.108 0.000 0.917 126 L HN 0.179 nan 8.230 nan 0.000 0.441 127 L N -0.472 120.913 121.223 0.270 0.000 2.017 127 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 127 L C 2.797 179.808 176.870 0.235 0.000 1.073 127 L CA 1.330 56.317 54.840 0.245 0.000 0.745 127 L CB -0.474 41.684 42.059 0.165 0.000 0.894 127 L HN 0.248 nan 8.230 nan 0.000 0.432 128 A N -1.043 121.908 122.820 0.218 0.000 1.986 128 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 128 A C 2.032 179.705 177.584 0.148 0.000 1.171 128 A CA 2.239 54.377 52.037 0.169 0.000 0.640 128 A CB -0.888 18.215 19.000 0.172 0.000 0.811 128 A HN 0.653 nan 8.150 nan 0.000 0.451 129 H N -2.704 116.417 119.070 0.085 0.000 2.384 129 H HA 0.082 4.638 4.556 -0.000 0.000 0.300 129 H C 1.640 176.890 175.328 -0.130 0.000 1.057 129 H CA 1.735 57.748 56.048 -0.057 0.000 1.370 129 H CB -0.092 29.615 29.762 -0.092 0.000 1.417 129 H HN 0.455 nan 8.280 nan 0.000 0.527 130 F N -0.848 119.267 119.950 0.275 0.000 2.188 130 F HA -0.016 4.511 4.527 -0.000 0.000 0.289 130 F C 2.188 178.038 175.800 0.084 0.000 1.082 130 F CA 0.194 58.309 58.000 0.191 0.000 1.282 130 F CB -0.292 38.816 39.000 0.181 0.000 1.060 130 F HN 0.152 nan 8.300 nan 0.000 0.493 131 L N 1.835 123.220 121.223 0.269 0.000 1.997 131 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 131 L C -0.657 176.273 176.870 0.100 0.000 1.074 131 L CA 2.359 57.293 54.840 0.157 0.000 0.763 131 L CB -1.973 40.160 42.059 0.123 0.000 0.890 131 L HN -0.084 nan 8.230 nan 0.000 0.434 132 P HA -0.274 nan 4.420 nan 0.000 0.211 132 P C 1.529 178.843 177.300 0.024 0.000 1.181 132 P CA 2.599 65.714 63.100 0.025 0.000 0.929 132 P CB -0.398 31.294 31.700 -0.014 0.000 0.789 133 A N 0.034 122.860 122.820 0.010 0.000 1.997 133 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 133 A C 2.457 180.078 177.584 0.063 0.000 1.172 133 A CA 2.760 54.810 52.037 0.021 0.000 0.645 133 A CB -1.563 17.443 19.000 0.010 0.000 0.813 133 A HN 0.307 nan 8.150 nan 0.000 0.454 134 A N -0.369 122.508 122.820 0.095 0.000 1.854 134 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 134 A C 2.134 179.750 177.584 0.054 0.000 1.192 134 A CA 1.314 53.402 52.037 0.086 0.000 0.611 134 A CB -0.630 18.431 19.000 0.102 0.000 0.832 134 A HN 0.456 nan 8.150 nan 0.000 0.442 135 L N -0.521 120.731 121.223 0.049 0.000 2.079 135 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 135 L C 2.797 179.682 176.870 0.026 0.000 1.081 135 L CA 1.853 56.714 54.840 0.034 0.000 0.752 135 L CB -0.528 41.551 42.059 0.032 0.000 0.896 135 L HN 0.532 nan 8.230 nan 0.000 0.433 136 R N 0.707 121.221 120.500 0.024 0.000 2.073 136 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 136 R C 2.291 178.602 176.300 0.018 0.000 1.134 136 R CA 1.623 57.732 56.100 0.016 0.000 0.952 136 R CB -0.293 30.013 30.300 0.010 0.000 0.850 136 R HN 0.308 nan 8.270 nan 0.000 0.433 137 A N 0.689 123.524 122.820 0.025 0.000 1.969 137 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 137 A C 2.344 179.941 177.584 0.022 0.000 1.169 137 A CA 1.427 53.480 52.037 0.025 0.000 0.635 137 A CB -0.583 18.438 19.000 0.034 0.000 0.810 137 A HN 0.583 nan 8.150 nan 0.000 0.445 138 A N -0.104 122.730 122.820 0.023 0.000 1.855 138 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 138 A C 2.147 179.740 177.584 0.015 0.000 1.191 138 A CA 1.464 53.513 52.037 0.020 0.000 0.613 138 A CB -0.614 18.399 19.000 0.021 0.000 0.829 138 A HN 0.450 nan 8.150 nan 0.000 0.442 139 L N -0.625 120.607 121.223 0.015 0.000 2.093 139 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 139 L C 2.484 179.360 176.870 0.010 0.000 1.085 139 L CA 0.746 55.593 54.840 0.011 0.000 0.755 139 L CB -0.443 41.622 42.059 0.011 0.000 0.904 139 L HN 0.368 nan 8.230 nan 0.000 0.435 140 L N -0.467 120.762 121.223 0.011 0.000 2.189 140 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 140 L C 2.528 179.404 176.870 0.009 0.000 1.097 140 L CA 1.241 56.087 54.840 0.010 0.000 0.764 140 L CB -0.939 41.127 42.059 0.011 0.000 0.900 140 L HN 0.345 nan 8.230 nan 0.000 0.436 141 G N -0.413 108.394 108.800 0.011 0.000 2.434 141 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.214 141 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.214 141 G C 1.879 176.784 174.900 0.008 0.000 1.202 141 G CA 1.047 46.152 45.100 0.010 0.000 0.788 141 G HN 0.381 nan 8.290 nan 0.000 0.539 142 R N 0.106 120.611 120.500 0.008 0.000 2.237 142 R HA 0.320 4.660 4.340 -0.000 0.000 0.219 142 R C 2.416 178.719 176.300 0.006 0.000 1.080 142 R CA 1.491 57.596 56.100 0.007 0.000 0.995 142 R CB -0.975 29.329 30.300 0.007 0.000 0.875 142 R HN 0.524 nan 8.270 nan 0.000 0.462 143 L N -0.770 120.457 121.223 0.006 0.000 2.209 143 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 143 L C 3.007 179.880 176.870 0.005 0.000 1.094 143 L CA 1.462 56.305 54.840 0.005 0.000 0.790 143 L CB -0.216 41.846 42.059 0.005 0.000 0.932 143 L HN 0.380 nan 8.230 nan 0.000 0.447 144 R N -0.464 120.039 120.500 0.005 0.000 2.127 144 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 144 R C 1.909 178.212 176.300 0.005 0.000 1.134 144 R CA 2.180 58.283 56.100 0.005 0.000 0.975 144 R CB -2.311 27.993 30.300 0.006 0.000 0.865 144 R HN 0.587 nan 8.270 nan 0.000 0.447 145 T N 1.279 115.836 114.554 0.005 0.000 2.770 145 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 145 T C 2.137 176.839 174.700 0.004 0.000 1.039 145 T CA 1.280 63.382 62.100 0.004 0.000 1.142 145 T CB -0.227 68.643 68.868 0.004 0.000 0.868 145 T HN 0.342 nan 8.240 nan 0.000 0.435 146 L N 0.124 121.350 121.223 0.004 0.000 2.079 146 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 146 L C 0.952 177.824 176.870 0.003 0.000 1.081 146 L CA 0.994 55.836 54.840 0.003 0.000 0.752 146 L CB -0.592 41.469 42.059 0.003 0.000 0.896 146 L HN 0.208 nan 8.230 nan 0.000 0.433 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.842 54.840 0.003 0.000 0.813 147 L CB 0.000 42.061 42.059 0.003 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502