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 2pq7_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLTELXERIP HLREILNIVR EAFKDYDDPA HDISHTFRVX ENASEIASRE DATA SEQUENCE KCDLQKAIIA ALLHDIKRPH EALTGVDHAE SGAEYASGLL PTXGFDISFV DATA SEQUENCE AEVSKAIRSH RXXXXXTPTS LTGKILQDAD RLDAIGAVAI ARVFSYXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXPETFWT ETARKXAEDR DATA SEQUENCE YSFVVEFVQR FLAEWG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.493 175.510 -0.028 0.000 1.280 2 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 2 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 3 L N -0.318 120.879 121.223 -0.042 0.000 2.083 3 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 3 L C 2.322 179.179 176.870 -0.023 0.000 1.083 3 L CA 2.411 57.227 54.840 -0.041 0.000 0.752 3 L CB -1.901 40.116 42.059 -0.071 0.000 0.899 3 L HN 0.878 nan 8.230 nan 0.000 0.433 4 T N -1.402 113.138 114.554 -0.023 0.000 2.746 4 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 4 T C 1.829 176.523 174.700 -0.009 0.000 1.039 4 T CA 1.773 63.863 62.100 -0.015 0.000 1.142 4 T CB -0.214 68.644 68.868 -0.016 0.000 0.866 4 T HN 0.580 nan 8.240 nan 0.000 0.444 5 E N 0.352 120.547 120.200 -0.008 0.000 2.072 5 E HA 0.009 4.359 4.350 -0.001 0.000 0.191 5 E C 0.822 177.424 176.600 0.005 0.000 0.985 5 E CA 0.372 56.770 56.400 -0.003 0.000 0.801 5 E CB -0.174 29.524 29.700 -0.004 0.000 0.750 5 E HN 0.423 nan 8.360 nan 0.000 0.452 9 R N 0.343 120.853 120.500 0.017 0.000 2.254 9 R HA 0.354 4.693 4.340 -0.001 0.000 0.193 9 R C 0.353 176.684 176.300 0.052 0.000 0.929 9 R CA 0.457 56.575 56.100 0.030 0.000 1.038 9 R CB 0.877 31.199 30.300 0.037 0.000 1.009 9 R HN -0.000 nan 8.270 nan 0.000 0.512 10 I N 2.467 123.074 120.570 0.061 0.000 2.382 10 I HA 0.293 4.462 4.170 -0.001 0.000 0.286 10 I C -2.390 173.789 176.117 0.104 0.000 1.002 10 I CA -2.665 58.703 61.300 0.113 0.000 1.135 10 I CB 1.892 39.970 38.000 0.131 0.000 1.288 10 I HN -0.275 nan 8.210 nan 0.000 0.448 11 P HA 0.029 nan 4.420 nan 0.000 0.266 11 P C -0.094 177.303 177.300 0.162 0.000 1.195 11 P CA 0.394 63.489 63.100 -0.008 0.000 0.768 11 P CB 0.170 31.815 31.700 -0.092 0.000 0.838 12 H N -0.724 118.388 119.070 0.071 0.000 3.047 12 H HA -0.163 4.393 4.556 -0.001 0.000 0.263 12 H C 1.101 176.505 175.328 0.127 0.000 1.168 12 H CA 0.371 56.479 56.048 0.100 0.000 1.152 12 H CB -1.517 28.329 29.762 0.140 0.000 1.278 12 H HN 0.306 nan 8.280 nan 0.000 0.339 13 L N 1.190 122.516 121.223 0.171 0.000 2.046 13 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 13 L C 2.770 179.716 176.870 0.127 0.000 1.077 13 L CA 2.557 57.488 54.840 0.151 0.000 0.747 13 L CB -0.539 41.584 42.059 0.107 0.000 0.896 13 L HN 0.259 nan 8.230 nan 0.000 0.432 14 R N -0.443 120.113 120.500 0.093 0.000 2.083 14 R HA -0.213 4.127 4.340 -0.001 0.000 0.237 14 R C 2.238 178.602 176.300 0.107 0.000 1.137 14 R CA 2.054 58.202 56.100 0.079 0.000 0.951 14 R CB -0.379 29.951 30.300 0.050 0.000 0.851 14 R HN 0.565 nan 8.270 nan 0.000 0.434 15 E N 0.921 121.201 120.200 0.132 0.000 2.077 15 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 15 E C 1.917 178.609 176.600 0.154 0.000 0.989 15 E CA 1.521 58.006 56.400 0.142 0.000 0.800 15 E CB -0.680 29.120 29.700 0.167 0.000 0.746 15 E HN 0.551 nan 8.360 nan 0.000 0.452 16 I N -0.265 120.412 120.570 0.177 0.000 2.226 16 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 16 I C 2.681 178.907 176.117 0.181 0.000 1.100 16 I CA 1.217 62.626 61.300 0.182 0.000 1.374 16 I CB -0.101 38.012 38.000 0.188 0.000 1.057 16 I HN 0.322 nan 8.210 nan 0.000 0.413 17 L N 1.243 122.570 121.223 0.173 0.000 2.042 17 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 17 L C 2.096 179.083 176.870 0.194 0.000 1.076 17 L CA 1.955 56.913 54.840 0.197 0.000 0.749 17 L CB -0.947 41.200 42.059 0.145 0.000 0.893 17 L HN 0.218 nan 8.230 nan 0.000 0.432 18 N N -0.242 118.548 118.700 0.150 0.000 2.244 18 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 18 N C 1.955 177.548 175.510 0.138 0.000 1.016 18 N CA 1.672 54.803 53.050 0.135 0.000 0.866 18 N CB -0.221 38.328 38.487 0.104 0.000 0.980 18 N HN 0.436 nan 8.380 nan 0.000 0.430 19 I N 0.376 121.032 120.570 0.143 0.000 2.226 19 I HA -0.208 3.962 4.170 -0.001 0.000 0.245 19 I C 2.010 178.207 176.117 0.134 0.000 1.100 19 I CA 0.705 62.086 61.300 0.134 0.000 1.374 19 I CB -0.151 37.948 38.000 0.165 0.000 1.057 19 I HN -0.100 nan 8.210 nan 0.000 0.413 20 V N 0.773 120.793 119.914 0.177 0.000 2.295 20 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 20 V C 2.541 178.803 176.094 0.280 0.000 1.049 20 V CA 1.837 64.271 62.300 0.224 0.000 1.024 20 V CB -0.784 31.169 31.823 0.215 0.000 0.648 20 V HN 0.367 nan 8.190 nan 0.000 0.447 21 R N -0.074 120.570 120.500 0.239 0.000 2.091 21 R HA -0.205 4.135 4.340 -0.001 0.000 0.238 21 R C 2.328 178.747 176.300 0.198 0.000 1.136 21 R CA 1.906 58.146 56.100 0.234 0.000 0.959 21 R CB -0.353 30.075 30.300 0.214 0.000 0.856 21 R HN 0.622 nan 8.270 nan 0.000 0.437 22 E N 0.392 120.677 120.200 0.143 0.000 2.077 22 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 22 E C 2.053 178.685 176.600 0.054 0.000 0.989 22 E CA 1.161 57.616 56.400 0.091 0.000 0.800 22 E CB -0.123 29.618 29.700 0.068 0.000 0.746 22 E HN 0.377 nan 8.360 nan 0.000 0.452 23 A N 0.447 123.283 122.820 0.026 0.000 1.933 23 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 23 A C 1.678 179.138 177.584 -0.208 0.000 1.175 23 A CA 1.148 53.102 52.037 -0.137 0.000 0.628 23 A CB -0.538 18.317 19.000 -0.241 0.000 0.814 23 A HN 0.210 nan 8.150 nan 0.000 0.444 24 F N -0.266 119.678 119.950 -0.010 0.000 2.797 24 F HA 0.190 4.717 4.527 -0.001 0.000 0.302 24 F C 0.990 176.842 175.800 0.086 0.000 1.130 24 F CA 0.200 58.229 58.000 0.049 0.000 1.387 24 F CB 0.045 39.071 39.000 0.044 0.000 1.107 24 F HN 0.017 nan 8.300 nan 0.000 0.577 25 K N 1.521 122.030 120.400 0.182 0.000 2.453 25 K HA 0.221 4.541 4.320 -0.001 0.000 0.280 25 K C 0.807 177.481 176.600 0.124 0.000 1.045 25 K CA 1.166 57.535 56.287 0.137 0.000 1.059 25 K CB -0.240 32.314 32.500 0.090 0.000 0.901 25 K HN 0.441 nan 8.250 nan 0.000 0.475 26 D N 2.312 122.786 120.400 0.125 0.000 3.041 26 D HA -0.232 4.407 4.640 -0.001 0.000 0.220 26 D C -0.999 175.401 176.300 0.167 0.000 1.157 26 D CA 1.383 55.449 54.000 0.109 0.000 0.876 26 D CB -2.155 38.690 40.800 0.074 0.000 1.107 26 D HN 0.588 nan 8.370 nan 0.000 0.422 27 Y N -0.905 119.434 120.300 0.065 0.000 2.464 27 Y HA 0.505 5.055 4.550 -0.000 0.000 0.326 27 Y C 0.683 176.654 175.900 0.118 0.000 0.969 27 Y CA 0.204 58.344 58.100 0.067 0.000 1.270 27 Y CB 1.284 39.767 38.460 0.038 0.000 1.103 27 Y HN 0.308 nan 8.280 nan 0.000 0.491 28 D N 3.265 123.522 120.400 -0.239 0.000 2.462 28 D HA 0.055 4.695 4.640 -0.001 0.000 0.221 28 D C 0.008 176.138 176.300 -0.283 0.000 1.173 28 D CA -0.133 53.751 54.000 -0.192 0.000 0.831 28 D CB 0.090 40.845 40.800 -0.075 0.000 1.001 28 D HN 0.529 nan 8.370 nan 0.000 0.499 29 D N 1.384 121.460 120.400 -0.541 0.000 2.451 29 D HA -0.014 4.626 4.640 -0.001 0.000 0.254 29 D C -0.992 175.174 176.300 -0.224 0.000 1.204 29 D CA -1.810 51.983 54.000 -0.345 0.000 0.896 29 D CB 1.803 42.393 40.800 -0.351 0.000 1.136 29 D HN 0.135 nan 8.370 nan 0.000 0.499 30 P HA -0.110 nan 4.420 nan 0.000 0.222 30 P C 0.802 178.003 177.300 -0.165 0.000 1.147 30 P CA 0.679 63.705 63.100 -0.124 0.000 0.790 30 P CB 0.195 31.840 31.700 -0.092 0.000 0.780 31 A N -0.758 121.915 122.820 -0.246 0.000 2.119 31 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 31 A C 1.333 178.471 177.584 -0.744 0.000 1.152 31 A CA 0.889 52.638 52.037 -0.480 0.000 0.708 31 A CB -0.786 17.875 19.000 -0.565 0.000 0.805 31 A HN 0.258 nan 8.150 nan 0.000 0.460 32 H N -0.558 118.463 119.070 -0.081 0.000 3.124 32 H HA 0.082 4.638 4.556 -0.001 0.000 0.250 32 H C -0.876 174.549 175.328 0.160 0.000 1.184 32 H CA -0.384 55.672 56.048 0.014 0.000 1.013 32 H CB -0.038 29.819 29.762 0.158 0.000 1.891 32 H HN 0.671 nan 8.280 nan 0.000 0.687 33 D N 0.129 120.571 120.400 0.071 0.000 2.414 33 D HA -0.028 4.612 4.640 -0.001 0.000 0.251 33 D C 1.483 177.618 176.300 -0.276 0.000 1.252 33 D CA -0.664 53.352 54.000 0.026 0.000 0.999 33 D CB 1.111 41.876 40.800 -0.058 0.000 1.093 33 D HN 0.079 nan 8.370 nan 0.000 0.515 34 I N -0.157 120.069 120.570 -0.574 0.000 2.423 34 I HA -0.301 3.869 4.170 -0.001 0.000 0.254 34 I C 1.942 177.586 176.117 -0.789 0.000 1.151 34 I CA 1.644 62.292 61.300 -1.087 0.000 1.421 34 I CB -0.155 37.333 38.000 -0.853 0.000 1.079 34 I HN 0.520 nan 8.210 nan 0.000 0.431 35 S N -0.608 114.901 115.700 -0.319 0.000 2.402 35 S HA -0.323 4.146 4.470 -0.001 0.000 0.229 35 S C 1.995 176.545 174.600 -0.084 0.000 1.021 35 S CA 1.400 59.546 58.200 -0.091 0.000 0.974 35 S CB -0.782 62.438 63.200 0.034 0.000 0.800 35 S HN 0.726 nan 8.310 nan 0.000 0.484 36 H N 1.884 120.851 119.070 -0.173 0.000 2.289 36 H HA -0.080 4.476 4.556 -0.001 0.000 0.296 36 H C 2.031 177.311 175.328 -0.080 0.000 1.091 36 H CA 2.502 58.498 56.048 -0.087 0.000 1.274 36 H CB -1.035 28.697 29.762 -0.049 0.000 1.364 36 H HN 0.363 nan 8.280 nan 0.000 0.490 37 T N 0.320 114.638 114.554 -0.393 0.000 2.720 37 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 37 T C 1.554 176.124 174.700 -0.217 0.000 1.037 37 T CA 1.538 63.423 62.100 -0.359 0.000 1.144 37 T CB -0.404 68.172 68.868 -0.487 0.000 0.864 37 T HN 0.229 nan 8.240 nan 0.000 0.444 38 F N 1.475 121.348 119.950 -0.128 0.000 2.186 38 F HA 0.088 4.615 4.527 -0.001 0.000 0.299 38 F C 2.464 178.214 175.800 -0.084 0.000 1.090 38 F CA 0.433 58.383 58.000 -0.083 0.000 1.307 38 F CB -0.684 38.276 39.000 -0.067 0.000 1.019 38 F HN 0.042 nan 8.300 nan 0.000 0.489 39 R N -0.028 120.511 120.500 0.065 0.000 2.092 39 R HA -0.037 4.303 4.340 -0.001 0.000 0.231 39 R C 0.982 177.256 176.300 -0.044 0.000 1.119 39 R CA 0.512 56.618 56.100 0.010 0.000 0.970 39 R CB -0.659 29.645 30.300 0.007 0.000 0.864 39 R HN 0.076 nan 8.270 nan 0.000 0.440 43 N N 2.252 120.948 118.700 -0.007 0.000 2.120 43 N HA -0.064 4.675 4.740 -0.001 0.000 0.188 43 N C 1.775 177.283 175.510 -0.003 0.000 1.024 43 N CA 1.831 54.877 53.050 -0.006 0.000 0.852 43 N CB -0.289 38.197 38.487 -0.002 0.000 1.003 43 N HN 0.241 nan 8.380 nan 0.000 0.424 44 A N 0.223 123.037 122.820 -0.011 0.000 1.933 44 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 44 A C 2.466 180.050 177.584 -0.001 0.000 1.175 44 A CA 1.848 53.879 52.037 -0.010 0.000 0.628 44 A CB -0.810 18.173 19.000 -0.028 0.000 0.814 44 A HN 0.323 nan 8.150 nan 0.000 0.444 45 S N -0.651 115.051 115.700 0.003 0.000 2.356 45 S HA -0.171 4.299 4.470 -0.001 0.000 0.223 45 S C 2.140 176.743 174.600 0.005 0.000 1.032 45 S CA 1.897 60.102 58.200 0.008 0.000 1.005 45 S CB -0.330 62.876 63.200 0.010 0.000 0.867 45 S HN 0.664 nan 8.310 nan 0.000 0.449 46 E N 0.348 120.548 120.200 0.001 0.000 2.150 46 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 46 E C 1.914 178.514 176.600 0.001 0.000 0.985 46 E CA 1.087 57.486 56.400 -0.002 0.000 0.814 46 E CB -0.517 29.178 29.700 -0.008 0.000 0.752 46 E HN 0.785 nan 8.360 nan 0.000 0.466 47 I N 0.369 120.942 120.570 0.005 0.000 2.193 47 I HA -0.071 4.099 4.170 -0.001 0.000 0.240 47 I C 2.910 179.035 176.117 0.013 0.000 1.084 47 I CA 1.215 62.522 61.300 0.013 0.000 1.365 47 I CB -0.533 37.483 38.000 0.026 0.000 1.064 47 I HN 0.369 nan 8.210 nan 0.000 0.410 48 A N 0.118 122.943 122.820 0.009 0.000 1.902 48 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 48 A C 2.480 180.070 177.584 0.010 0.000 1.181 48 A CA 2.260 54.301 52.037 0.007 0.000 0.623 48 A CB -0.781 18.221 19.000 0.003 0.000 0.818 48 A HN 0.384 nan 8.150 nan 0.000 0.443 49 S N -0.517 115.189 115.700 0.010 0.000 2.348 49 S HA -0.163 4.306 4.470 -0.001 0.000 0.221 49 S C 2.086 176.691 174.600 0.010 0.000 1.033 49 S CA 1.549 59.755 58.200 0.011 0.000 1.010 49 S CB -0.303 62.903 63.200 0.009 0.000 0.891 49 S HN 0.626 nan 8.310 nan 0.000 0.442 50 R N 0.845 121.350 120.500 0.008 0.000 2.148 50 R HA 0.066 4.405 4.340 -0.001 0.000 0.223 50 R C 1.720 178.026 176.300 0.011 0.000 1.088 50 R CA 0.787 56.892 56.100 0.008 0.000 0.985 50 R CB -0.073 30.230 30.300 0.005 0.000 0.880 50 R HN 0.315 nan 8.270 nan 0.000 0.451 51 E N 0.749 120.958 120.200 0.014 0.000 2.481 51 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 51 E C -0.037 176.571 176.600 0.013 0.000 1.047 51 E CA 0.220 56.630 56.400 0.016 0.000 0.867 51 E CB 0.350 30.062 29.700 0.020 0.000 0.858 51 E HN 0.074 nan 8.360 nan 0.000 0.513 52 K N -0.455 119.952 120.400 0.012 0.000 3.117 52 K HA -0.167 4.152 4.320 -0.001 0.000 0.269 52 K C -0.047 176.559 176.600 0.010 0.000 1.098 52 K CA 0.364 56.657 56.287 0.011 0.000 0.785 52 K CB -3.030 29.477 32.500 0.011 0.000 1.242 52 K HN 0.175 nan 8.250 nan 0.000 0.491 53 C N 0.132 119.436 119.300 0.007 0.000 2.484 53 C HA 0.316 4.775 4.460 -0.001 0.000 0.409 53 C C 1.048 176.042 174.990 0.006 0.000 1.434 53 C CA -0.754 58.264 59.018 0.000 0.000 1.913 53 C CB 1.205 28.939 27.740 -0.010 0.000 2.028 53 C HN 0.440 nan 8.230 nan 0.000 0.516 54 D N 1.181 121.580 120.400 -0.002 0.000 2.359 54 D HA 0.059 4.699 4.640 -0.001 0.000 0.250 54 D C 0.669 176.978 176.300 0.015 0.000 1.264 54 D CA -0.030 53.978 54.000 0.014 0.000 0.911 54 D CB 0.580 41.378 40.800 -0.003 0.000 1.056 54 D HN 0.442 nan 8.370 nan 0.000 0.499 55 L N 4.780 126.027 121.223 0.040 0.000 2.046 55 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 55 L C 2.164 179.075 176.870 0.067 0.000 1.077 55 L CA 1.700 56.566 54.840 0.043 0.000 0.747 55 L CB -0.266 41.822 42.059 0.048 0.000 0.896 55 L HN 0.462 nan 8.230 nan 0.000 0.432 56 Q N -0.499 119.378 119.800 0.128 0.000 2.030 56 Q HA -0.267 4.073 4.340 -0.001 0.000 0.204 56 Q C 2.242 178.345 176.000 0.173 0.000 0.986 56 Q CA 2.106 58.042 55.803 0.223 0.000 0.843 56 Q CB -0.247 28.722 28.738 0.384 0.000 0.904 56 Q HN 0.525 nan 8.270 nan 0.000 0.420 57 K N 0.425 120.830 120.400 0.009 0.000 2.063 57 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 57 K C 2.150 178.652 176.600 -0.164 0.000 1.048 57 K CA 1.221 57.318 56.287 -0.317 0.000 0.928 57 K CB -0.226 32.000 32.500 -0.458 0.000 0.713 57 K HN 0.161 nan 8.250 nan 0.000 0.442 58 A N 1.400 124.170 122.820 -0.084 0.000 1.877 58 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 58 A C 2.128 179.693 177.584 -0.031 0.000 1.186 58 A CA 1.359 53.361 52.037 -0.060 0.000 0.620 58 A CB -0.572 18.407 19.000 -0.036 0.000 0.822 58 A HN 0.179 nan 8.150 nan 0.000 0.443 59 I N -0.519 120.055 120.570 0.007 0.000 2.286 59 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 59 I C 2.260 178.404 176.117 0.045 0.000 1.104 59 I CA 1.082 62.402 61.300 0.033 0.000 1.397 59 I CB -0.308 37.725 38.000 0.056 0.000 1.072 59 I HN 0.291 nan 8.210 nan 0.000 0.417 60 I N 0.912 121.506 120.570 0.040 0.000 2.252 60 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 60 I C 2.824 178.953 176.117 0.019 0.000 1.102 60 I CA 1.270 62.592 61.300 0.037 0.000 1.385 60 I CB -0.432 37.575 38.000 0.011 0.000 1.064 60 I HN 0.163 nan 8.210 nan 0.000 0.414 61 A N 0.805 123.606 122.820 -0.031 0.000 1.902 61 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 61 A C 2.557 180.153 177.584 0.020 0.000 1.181 61 A CA 1.812 53.834 52.037 -0.026 0.000 0.623 61 A CB -0.817 18.135 19.000 -0.080 0.000 0.818 61 A HN 0.422 nan 8.150 nan 0.000 0.443 62 A N -0.285 122.530 122.820 -0.008 0.000 1.883 62 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 62 A C 2.189 179.881 177.584 0.180 0.000 1.186 62 A CA 1.533 53.569 52.037 -0.002 0.000 0.624 62 A CB -0.633 18.342 19.000 -0.043 0.000 0.822 62 A HN 0.473 nan 8.150 nan 0.000 0.444 63 L N -0.942 120.361 121.223 0.132 0.000 2.083 63 L HA -0.139 4.200 4.340 -0.001 0.000 0.209 63 L C 2.216 179.182 176.870 0.161 0.000 1.083 63 L CA 1.112 56.044 54.840 0.152 0.000 0.752 63 L CB -0.285 41.867 42.059 0.155 0.000 0.899 63 L HN 0.383 nan 8.230 nan 0.000 0.433 64 L N -0.969 120.348 121.223 0.156 0.000 2.567 64 L HA -0.071 4.269 4.340 -0.001 0.000 0.225 64 L C 2.513 179.457 176.870 0.123 0.000 1.119 64 L CA -0.092 54.838 54.840 0.151 0.000 0.871 64 L CB -0.573 41.580 42.059 0.156 0.000 1.036 64 L HN 0.419 nan 8.230 nan 0.000 0.459 65 H N -0.805 118.269 119.070 0.006 0.000 2.387 65 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 65 H C 0.338 175.684 175.328 0.029 0.000 1.090 65 H CA 1.257 57.246 56.048 -0.098 0.000 1.332 65 H CB -0.011 29.551 29.762 -0.334 0.000 1.386 65 H HN 0.247 nan 8.280 nan 0.000 0.516 66 D N 0.473 120.545 120.400 -0.547 0.000 2.501 66 D HA 0.146 4.785 4.640 -0.001 0.000 0.226 66 D C 1.792 178.092 176.300 0.001 0.000 1.198 66 D CA -0.222 53.665 54.000 -0.188 0.000 0.830 66 D CB 0.119 40.760 40.800 -0.265 0.000 1.014 66 D HN 0.402 nan 8.370 nan 0.000 0.496 67 I N 0.303 120.865 120.570 -0.013 0.000 2.614 67 I HA -0.162 4.007 4.170 -0.001 0.000 0.258 67 I C 1.266 177.182 176.117 -0.335 0.000 1.189 67 I CA 1.024 62.246 61.300 -0.128 0.000 1.462 67 I CB 0.352 38.297 38.000 -0.092 0.000 1.092 67 I HN -0.239 nan 8.210 nan 0.000 0.442 68 K N 0.445 120.729 120.400 -0.193 0.000 2.397 68 K HA 0.140 4.459 4.320 -0.001 0.000 0.202 68 K C 1.542 178.031 176.600 -0.184 0.000 1.022 68 K CA -0.161 56.018 56.287 -0.180 0.000 1.141 68 K CB 0.177 32.637 32.500 -0.067 0.000 0.857 68 K HN 0.224 nan 8.250 nan 0.000 0.514 69 R N 0.711 121.003 120.500 -0.347 0.000 2.073 69 R HA -0.072 4.267 4.340 -0.001 0.000 0.234 69 R C -0.919 174.949 176.300 -0.720 0.000 1.134 69 R CA 1.302 57.096 56.100 -0.511 0.000 0.952 69 R CB -1.246 28.788 30.300 -0.443 0.000 0.850 69 R HN 0.084 nan 8.270 nan 0.000 0.433 70 P HA -0.123 nan 4.420 nan 0.000 0.216 70 P C 1.036 178.026 177.300 -0.517 0.000 1.150 70 P CA 1.331 63.763 63.100 -1.113 0.000 0.837 70 P CB -0.141 30.977 31.700 -0.970 0.000 0.786 71 H N -0.115 118.693 119.070 -0.438 0.000 2.387 71 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 71 H C 2.038 177.243 175.328 -0.204 0.000 1.090 71 H CA 1.771 57.658 56.048 -0.269 0.000 1.332 71 H CB -0.235 29.392 29.762 -0.225 0.000 1.386 71 H HN 0.107 nan 8.280 nan 0.000 0.516 72 E N -0.165 119.911 120.200 -0.208 0.000 2.072 72 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 72 E C 2.276 178.749 176.600 -0.212 0.000 0.985 72 E CA 0.850 57.141 56.400 -0.182 0.000 0.801 72 E CB -0.253 29.394 29.700 -0.089 0.000 0.750 72 E HN 0.591 nan 8.360 nan 0.000 0.452 73 A N 0.900 123.577 122.820 -0.238 0.000 1.978 73 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 73 A C 2.135 179.638 177.584 -0.135 0.000 1.170 73 A CA 1.174 53.125 52.037 -0.143 0.000 0.636 73 A CB -0.493 18.472 19.000 -0.059 0.000 0.810 73 A HN 0.322 nan 8.150 nan 0.000 0.448 74 L N -0.996 120.104 121.223 -0.205 0.000 2.209 74 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 74 L C 2.607 179.351 176.870 -0.210 0.000 1.094 74 L CA 1.664 56.392 54.840 -0.186 0.000 0.790 74 L CB -0.326 41.612 42.059 -0.201 0.000 0.932 74 L HN 0.641 nan 8.230 nan 0.000 0.447 75 T N -5.560 108.811 114.554 -0.304 0.000 2.955 75 T HA 0.274 4.624 4.350 -0.001 0.000 0.251 75 T C 1.452 176.053 174.700 -0.166 0.000 1.002 75 T CA 0.557 62.497 62.100 -0.266 0.000 0.970 75 T CB 1.003 69.606 68.868 -0.441 0.000 1.091 75 T HN 0.330 nan 8.240 nan 0.000 0.495 76 G N 1.229 109.939 108.800 -0.149 0.000 2.179 76 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 76 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 76 G C 0.073 174.938 174.900 -0.059 0.000 0.977 76 G CA 0.022 45.070 45.100 -0.086 0.000 0.641 76 G HN 0.754 nan 8.290 nan 0.000 0.533 77 V N 1.520 121.394 119.914 -0.067 0.000 2.508 77 V HA 0.349 4.469 4.120 -0.001 0.000 0.281 77 V C 0.834 176.950 176.094 0.038 0.000 1.041 77 V CA -0.003 62.302 62.300 0.008 0.000 1.016 77 V CB 1.437 33.310 31.823 0.083 0.000 0.984 77 V HN 0.459 nan 8.190 nan 0.000 0.478 78 D N 3.947 124.362 120.400 0.025 0.000 2.472 78 D HA -0.092 4.547 4.640 -0.001 0.000 0.248 78 D C 1.567 177.886 176.300 0.032 0.000 1.174 78 D CA 0.242 54.251 54.000 0.015 0.000 0.883 78 D CB 0.550 41.327 40.800 -0.038 0.000 1.149 78 D HN 0.752 nan 8.370 nan 0.000 0.488 79 H N 3.487 122.552 119.070 -0.007 0.000 2.457 79 H HA -0.074 4.482 4.556 -0.001 0.000 0.294 79 H C 1.385 176.754 175.328 0.068 0.000 1.064 79 H CA 1.175 57.231 56.048 0.013 0.000 1.330 79 H CB -0.299 29.454 29.762 -0.015 0.000 1.395 79 H HN 0.411 nan 8.280 nan 0.000 0.541 80 A N 1.062 123.600 122.820 -0.469 0.000 1.873 80 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 80 A C 2.480 180.027 177.584 -0.062 0.000 1.186 80 A CA 1.761 53.653 52.037 -0.242 0.000 0.616 80 A CB -0.845 17.901 19.000 -0.424 0.000 0.823 80 A HN 0.466 nan 8.150 nan 0.000 0.442 81 E N -0.585 119.571 120.200 -0.073 0.000 2.031 81 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 81 E C 2.499 179.104 176.600 0.009 0.000 0.994 81 E CA 1.629 58.014 56.400 -0.024 0.000 0.800 81 E CB -0.702 28.983 29.700 -0.024 0.000 0.752 81 E HN 0.711 nan 8.360 nan 0.000 0.447 82 S N -0.903 114.808 115.700 0.019 0.000 2.368 82 S HA -0.073 4.397 4.470 -0.001 0.000 0.225 82 S C 2.140 176.769 174.600 0.049 0.000 1.030 82 S CA 1.669 59.884 58.200 0.025 0.000 0.999 82 S CB -0.857 62.361 63.200 0.029 0.000 0.844 82 S HN 0.598 nan 8.310 nan 0.000 0.459 83 G N 0.541 109.383 108.800 0.070 0.000 2.408 83 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.217 83 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.217 83 G C 1.633 176.613 174.900 0.133 0.000 1.150 83 G CA 0.892 46.062 45.100 0.115 0.000 0.776 83 G HN 0.648 nan 8.290 nan 0.000 0.542 84 A N 0.746 123.618 122.820 0.087 0.000 1.902 84 A HA -0.028 4.291 4.320 -0.001 0.000 0.217 84 A C 2.152 179.764 177.584 0.047 0.000 1.181 84 A CA 1.999 54.072 52.037 0.060 0.000 0.623 84 A CB -0.468 18.553 19.000 0.035 0.000 0.818 84 A HN 0.480 nan 8.150 nan 0.000 0.443 85 E N -1.655 118.574 120.200 0.048 0.000 2.077 85 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 85 E C 1.833 178.455 176.600 0.038 0.000 0.989 85 E CA 1.425 57.844 56.400 0.031 0.000 0.800 85 E CB -0.331 29.385 29.700 0.027 0.000 0.746 85 E HN 0.698 nan 8.360 nan 0.000 0.452 86 Y N 0.806 121.088 120.300 -0.030 0.000 2.145 86 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 86 Y C 2.134 178.027 175.900 -0.012 0.000 1.145 86 Y CA 1.894 59.975 58.100 -0.032 0.000 1.148 86 Y CB -0.640 37.792 38.460 -0.047 0.000 0.981 86 Y HN 0.135 nan 8.280 nan 0.000 0.507 87 A N -1.049 121.759 122.820 -0.020 0.000 1.940 87 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 87 A C 2.498 180.014 177.584 -0.114 0.000 1.176 87 A CA 1.997 53.985 52.037 -0.083 0.000 0.631 87 A CB -1.407 17.606 19.000 0.022 0.000 0.814 87 A HN 0.500 nan 8.150 nan 0.000 0.446 88 S N -0.987 114.670 115.700 -0.072 0.000 2.399 88 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 88 S C 1.883 176.432 174.600 -0.085 0.000 1.022 88 S CA 1.630 59.798 58.200 -0.053 0.000 0.983 88 S CB -0.437 62.747 63.200 -0.027 0.000 0.803 88 S HN 0.725 nan 8.310 nan 0.000 0.480 89 G N 0.770 109.478 108.800 -0.154 0.000 2.411 89 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.213 89 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.213 89 G C 1.325 176.096 174.900 -0.214 0.000 1.166 89 G CA 0.708 45.707 45.100 -0.168 0.000 0.802 89 G HN 0.479 nan 8.290 nan 0.000 0.533 90 L N 0.574 121.576 121.223 -0.368 0.000 2.023 90 L HA 0.214 4.554 4.340 -0.001 0.000 0.205 90 L C 2.660 179.450 176.870 -0.133 0.000 1.073 90 L CA 1.356 56.002 54.840 -0.323 0.000 0.745 90 L CB -0.512 41.239 42.059 -0.514 0.000 0.900 90 L HN 0.155 nan 8.230 nan 0.000 0.435 91 L N -0.242 120.934 121.223 -0.077 0.000 2.079 91 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 91 L C -0.177 176.771 176.870 0.130 0.000 1.081 91 L CA 1.192 56.074 54.840 0.069 0.000 0.752 91 L CB -1.995 40.090 42.059 0.044 0.000 0.896 91 L HN 0.279 nan 8.230 nan 0.000 0.433 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.922 178.204 177.300 -0.030 0.000 1.148 92 P CA 1.161 64.275 63.100 0.024 0.000 0.822 92 P CB -0.302 31.399 31.700 0.002 0.000 0.784 96 F N 3.019 122.861 119.950 -0.179 0.000 2.471 96 F HA 0.421 4.947 4.527 -0.001 0.000 0.353 96 F C 1.029 176.766 175.800 -0.104 0.000 1.113 96 F CA -0.690 57.153 58.000 -0.261 0.000 1.262 96 F CB 0.843 39.619 39.000 -0.373 0.000 1.146 96 F HN 0.200 nan 8.300 nan 0.000 0.578 97 D N 1.558 122.026 120.400 0.114 0.000 2.383 97 D HA 0.108 4.747 4.640 -0.001 0.000 0.248 97 D C 1.181 177.577 176.300 0.159 0.000 1.170 97 D CA -0.308 53.757 54.000 0.108 0.000 0.977 97 D CB 0.525 41.372 40.800 0.079 0.000 1.120 97 D HN 0.506 nan 8.370 nan 0.000 0.481 98 I N -0.099 120.532 120.570 0.102 0.000 2.151 98 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 98 I C 2.211 178.388 176.117 0.100 0.000 1.080 98 I CA 1.474 62.825 61.300 0.086 0.000 1.339 98 I CB -0.305 37.725 38.000 0.050 0.000 1.039 98 I HN 0.352 nan 8.210 nan 0.000 0.409 99 S N 0.363 116.126 115.700 0.106 0.000 2.383 99 S HA -0.159 4.311 4.470 -0.001 0.000 0.227 99 S C 1.812 176.482 174.600 0.116 0.000 1.026 99 S CA 1.123 59.374 58.200 0.086 0.000 0.981 99 S CB -0.420 62.822 63.200 0.069 0.000 0.818 99 S HN 0.386 nan 8.310 nan 0.000 0.472 100 F N 2.673 122.643 119.950 0.032 0.000 2.075 100 F HA -0.141 4.385 4.527 -0.001 0.000 0.297 100 F C 2.175 177.962 175.800 -0.021 0.000 1.113 100 F CA 1.189 59.203 58.000 0.023 0.000 1.218 100 F CB -0.605 38.454 39.000 0.098 0.000 0.984 100 F HN -0.048 nan 8.300 nan 0.000 0.472 101 V N 0.636 120.756 119.914 0.345 0.000 2.332 101 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 101 V C 2.725 178.837 176.094 0.031 0.000 1.055 101 V CA 1.819 64.224 62.300 0.176 0.000 1.038 101 V CB -1.696 30.218 31.823 0.152 0.000 0.651 101 V HN 0.504 nan 8.190 nan 0.000 0.450 102 A N -0.322 122.512 122.820 0.024 0.000 1.933 102 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 102 A C 2.293 179.844 177.584 -0.055 0.000 1.175 102 A CA 2.019 54.048 52.037 -0.012 0.000 0.628 102 A CB -0.462 18.536 19.000 -0.003 0.000 0.814 102 A HN 0.650 nan 8.150 nan 0.000 0.444 103 E N -0.273 119.870 120.200 -0.095 0.000 2.047 103 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 103 E C 1.857 178.352 176.600 -0.175 0.000 0.987 103 E CA 1.389 57.702 56.400 -0.146 0.000 0.799 103 E CB -0.139 29.444 29.700 -0.194 0.000 0.752 103 E HN 0.275 nan 8.360 nan 0.000 0.449 104 V N 0.638 120.408 119.914 -0.241 0.000 2.287 104 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 104 V C 2.497 178.535 176.094 -0.093 0.000 1.053 104 V CA 1.920 64.095 62.300 -0.208 0.000 1.027 104 V CB -0.702 30.969 31.823 -0.253 0.000 0.646 104 V HN 0.335 nan 8.190 nan 0.000 0.447 105 S N -0.634 115.029 115.700 -0.061 0.000 2.359 105 S HA -0.300 4.170 4.470 -0.001 0.000 0.224 105 S C 2.156 176.747 174.600 -0.015 0.000 1.035 105 S CA 2.288 60.475 58.200 -0.021 0.000 1.018 105 S CB -0.296 62.896 63.200 -0.014 0.000 0.876 105 S HN 0.612 nan 8.310 nan 0.000 0.448 106 K N 0.379 120.758 120.400 -0.036 0.000 2.097 106 K HA -0.000 4.319 4.320 -0.001 0.000 0.205 106 K C 2.183 178.765 176.600 -0.029 0.000 1.050 106 K CA 1.109 57.375 56.287 -0.034 0.000 0.938 106 K CB -0.492 31.978 32.500 -0.051 0.000 0.718 106 K HN 0.391 nan 8.250 nan 0.000 0.442 107 A N 1.326 124.119 122.820 -0.046 0.000 1.902 107 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 107 A C 2.057 179.667 177.584 0.044 0.000 1.181 107 A CA 1.499 53.515 52.037 -0.034 0.000 0.623 107 A CB -0.544 18.410 19.000 -0.076 0.000 0.818 107 A HN 0.345 nan 8.150 nan 0.000 0.443 108 I N -1.238 119.369 120.570 0.062 0.000 2.252 108 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 108 I C 2.675 178.929 176.117 0.228 0.000 1.102 108 I CA 1.484 62.886 61.300 0.170 0.000 1.385 108 I CB -0.312 37.762 38.000 0.123 0.000 1.064 108 I HN 0.348 nan 8.210 nan 0.000 0.414 109 R N 0.980 121.534 120.500 0.089 0.000 2.127 109 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 109 R C 2.118 178.416 176.300 -0.003 0.000 1.134 109 R CA 1.852 57.969 56.100 0.030 0.000 0.975 109 R CB -0.072 30.230 30.300 0.002 0.000 0.865 109 R HN 0.441 nan 8.270 nan 0.000 0.447 110 S N -0.013 115.701 115.700 0.022 0.000 2.577 110 S HA -0.020 4.449 4.470 -0.001 0.000 0.219 110 S C 1.599 176.217 174.600 0.029 0.000 0.962 110 S CA -0.189 58.010 58.200 -0.002 0.000 0.921 110 S CB -0.181 63.011 63.200 -0.014 0.000 0.789 110 S HN 0.589 nan 8.310 nan 0.000 0.497 111 H N 1.361 120.439 119.070 0.014 0.000 2.495 111 H HA 0.195 4.750 4.556 -0.001 0.000 0.287 111 H C 0.772 176.148 175.328 0.080 0.000 1.033 111 H CA 0.142 56.225 56.048 0.058 0.000 1.307 111 H CB -0.188 29.638 29.762 0.106 0.000 1.401 111 H HN 0.321 nan 8.280 nan 0.000 0.555 119 P HA 0.282 nan 4.420 nan 0.000 0.269 119 P C 0.929 178.053 177.300 -0.295 0.000 1.215 119 P CA -0.136 62.849 63.100 -0.192 0.000 0.780 119 P CB 0.524 32.044 31.700 -0.300 0.000 0.898 120 T N -3.600 110.820 114.554 -0.223 0.000 2.959 120 T HA 0.147 4.497 4.350 -0.001 0.000 0.254 120 T C 0.725 175.302 174.700 -0.205 0.000 1.003 120 T CA -0.001 61.978 62.100 -0.202 0.000 0.950 120 T CB -0.260 68.539 68.868 -0.116 0.000 1.090 120 T HN 0.480 nan 8.240 nan 0.000 0.503 121 S N 0.543 116.119 115.700 -0.207 0.000 2.690 121 S HA 0.626 5.096 4.470 -0.001 0.000 0.291 121 S C 1.085 175.557 174.600 -0.213 0.000 1.138 121 S CA -0.982 57.112 58.200 -0.177 0.000 1.013 121 S CB 1.169 64.283 63.200 -0.144 0.000 1.053 121 S HN 0.158 nan 8.310 nan 0.000 0.539 122 L N 0.586 121.712 121.223 -0.162 0.000 2.046 122 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 122 L C 2.834 179.618 176.870 -0.144 0.000 1.077 122 L CA 1.570 56.324 54.840 -0.144 0.000 0.747 122 L CB -1.209 40.794 42.059 -0.092 0.000 0.896 122 L HN 0.801 nan 8.230 nan 0.000 0.432 123 T N -0.380 114.088 114.554 -0.143 0.000 2.746 123 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 123 T C 1.814 176.433 174.700 -0.136 0.000 1.039 123 T CA 1.388 63.405 62.100 -0.139 0.000 1.142 123 T CB -0.535 68.229 68.868 -0.173 0.000 0.866 123 T HN 0.574 nan 8.240 nan 0.000 0.444 124 G N 1.356 110.060 108.800 -0.161 0.000 2.408 124 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.217 124 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.217 124 G C 1.618 176.399 174.900 -0.199 0.000 1.150 124 G CA 0.489 45.498 45.100 -0.152 0.000 0.776 124 G HN 0.423 nan 8.290 nan 0.000 0.542 125 K N -0.096 120.099 120.400 -0.341 0.000 2.025 125 K HA 0.088 4.408 4.320 -0.001 0.000 0.207 125 K C 2.410 178.973 176.600 -0.063 0.000 1.049 125 K CA 0.843 56.839 56.287 -0.486 0.000 0.933 125 K CB -0.224 31.866 32.500 -0.682 0.000 0.714 125 K HN 0.289 nan 8.250 nan 0.000 0.438 126 I N 1.042 121.586 120.570 -0.045 0.000 2.226 126 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 126 I C 2.348 178.481 176.117 0.026 0.000 1.100 126 I CA 0.697 62.011 61.300 0.024 0.000 1.374 126 I CB -0.212 37.781 38.000 -0.012 0.000 1.057 126 I HN 0.132 nan 8.210 nan 0.000 0.413 127 L N 0.706 121.913 121.223 -0.026 0.000 2.017 127 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 127 L C 2.535 179.402 176.870 -0.005 0.000 1.073 127 L CA 1.924 56.727 54.840 -0.063 0.000 0.745 127 L CB -0.837 41.166 42.059 -0.093 0.000 0.894 127 L HN 0.236 nan 8.230 nan 0.000 0.432 128 Q N -0.939 118.913 119.800 0.086 0.000 2.084 128 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 128 Q C 1.784 177.913 176.000 0.214 0.000 0.978 128 Q CA 2.026 57.937 55.803 0.180 0.000 0.844 128 Q CB -0.049 28.851 28.738 0.271 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.426 129 D N 0.020 120.596 120.400 0.293 0.000 2.097 129 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 129 D C 1.721 178.216 176.300 0.326 0.000 0.989 129 D CA 1.485 55.732 54.000 0.412 0.000 0.827 129 D CB -0.373 40.691 40.800 0.441 0.000 0.966 129 D HN 0.405 nan 8.370 nan 0.000 0.456 130 A N 0.687 123.603 122.820 0.161 0.000 1.940 130 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 130 A C 1.973 179.596 177.584 0.064 0.000 1.176 130 A CA 2.121 54.202 52.037 0.072 0.000 0.631 130 A CB -0.613 18.378 19.000 -0.015 0.000 0.814 130 A HN 0.176 nan 8.150 nan 0.000 0.446 131 D N -0.757 119.676 120.400 0.054 0.000 2.084 131 D HA -0.107 4.533 4.640 -0.001 0.000 0.196 131 D C 2.183 178.630 176.300 0.244 0.000 0.985 131 D CA 1.290 55.364 54.000 0.124 0.000 0.826 131 D CB -0.145 40.732 40.800 0.128 0.000 0.978 131 D HN 0.422 nan 8.370 nan 0.000 0.456 132 R N -0.346 120.297 120.500 0.238 0.000 2.148 132 R HA 0.072 4.412 4.340 -0.001 0.000 0.223 132 R C 2.415 178.931 176.300 0.359 0.000 1.088 132 R CA 0.313 56.558 56.100 0.241 0.000 0.985 132 R CB -0.179 30.154 30.300 0.056 0.000 0.880 132 R HN 0.274 nan 8.270 nan 0.000 0.451 133 L N 0.611 122.072 121.223 0.396 0.000 2.265 133 L HA -0.179 4.160 4.340 -0.001 0.000 0.215 133 L C 1.629 178.598 176.870 0.166 0.000 1.117 133 L CA 1.008 55.996 54.840 0.246 0.000 0.782 133 L CB -0.260 41.855 42.059 0.092 0.000 0.914 133 L HN 0.131 nan 8.230 nan 0.000 0.441 134 D N -0.160 120.348 120.400 0.180 0.000 2.350 134 D HA -0.106 4.534 4.640 -0.001 0.000 0.216 134 D C 2.003 178.385 176.300 0.137 0.000 0.968 134 D CA 0.852 54.950 54.000 0.162 0.000 0.894 134 D CB 0.279 41.231 40.800 0.253 0.000 0.909 134 D HN 0.262 nan 8.370 nan 0.000 0.520 135 A N 0.001 122.905 122.820 0.140 0.000 2.167 135 A HA 0.153 4.473 4.320 -0.001 0.000 0.214 135 A C 1.065 178.694 177.584 0.076 0.000 1.151 135 A CA 0.310 52.402 52.037 0.092 0.000 0.735 135 A CB -0.561 18.499 19.000 0.100 0.000 0.802 135 A HN 0.459 nan 8.150 nan 0.000 0.467 136 I N -6.026 114.602 120.570 0.097 0.000 2.934 136 I HA 0.828 4.998 4.170 -0.001 0.000 0.306 136 I C 0.197 176.355 176.117 0.068 0.000 1.110 136 I CA -0.547 60.803 61.300 0.083 0.000 1.019 136 I CB 1.941 40.023 38.000 0.136 0.000 1.227 136 I HN 0.444 nan 8.210 nan 0.000 0.434 137 G N 2.269 111.114 108.800 0.074 0.000 2.373 137 G HA2 0.182 4.141 3.960 -0.001 0.000 0.634 137 G HA3 0.182 4.141 3.960 -0.001 0.000 0.634 137 G C 0.167 175.125 174.900 0.097 0.000 1.267 137 G CA -0.006 45.150 45.100 0.092 0.000 1.008 137 G HN 1.305 nan 8.290 nan 0.000 0.497 138 A N -0.986 121.882 122.820 0.080 0.000 1.898 138 A HA 0.246 4.566 4.320 -0.001 0.000 0.216 138 A C 2.688 180.293 177.584 0.035 0.000 1.181 138 A CA 3.293 55.390 52.037 0.099 0.000 0.620 138 A CB -0.643 18.366 19.000 0.015 0.000 0.819 138 A HN 1.548 nan 8.150 nan 0.000 0.442 139 V N -0.094 119.830 119.914 0.016 0.000 2.358 139 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 139 V C 3.044 179.137 176.094 -0.001 0.000 1.047 139 V CA 1.792 64.100 62.300 0.013 0.000 1.035 139 V CB -1.268 30.566 31.823 0.018 0.000 0.658 139 V HN 0.608 nan 8.190 nan 0.000 0.452 140 A N 0.142 122.958 122.820 -0.007 0.000 1.908 140 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 140 A C 2.188 179.717 177.584 -0.092 0.000 1.181 140 A CA 2.085 54.100 52.037 -0.037 0.000 0.627 140 A CB -0.577 18.410 19.000 -0.021 0.000 0.818 140 A HN 0.504 nan 8.150 nan 0.000 0.445 141 I N -0.227 120.277 120.570 -0.111 0.000 2.127 141 I HA -0.321 3.849 4.170 -0.001 0.000 0.241 141 I C 3.002 179.082 176.117 -0.061 0.000 1.075 141 I CA 1.215 62.393 61.300 -0.202 0.000 1.334 141 I CB -0.394 37.373 38.000 -0.387 0.000 1.040 141 I HN 0.362 nan 8.210 nan 0.000 0.405 142 A N 0.541 123.364 122.820 0.005 0.000 1.908 142 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 142 A C 2.418 180.033 177.584 0.052 0.000 1.181 142 A CA 1.624 53.710 52.037 0.081 0.000 0.627 142 A CB -0.625 18.411 19.000 0.061 0.000 0.818 142 A HN 0.321 nan 8.150 nan 0.000 0.445 143 R N -0.792 119.698 120.500 -0.017 0.000 2.096 143 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 143 R C 2.081 178.325 176.300 -0.093 0.000 1.127 143 R CA 1.439 57.512 56.100 -0.045 0.000 0.968 143 R CB -0.535 29.726 30.300 -0.065 0.000 0.861 143 R HN 0.422 nan 8.270 nan 0.000 0.440 144 V N 0.527 120.330 119.914 -0.185 0.000 2.287 144 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 144 V C 1.941 177.829 176.094 -0.344 0.000 1.053 144 V CA 1.830 63.929 62.300 -0.335 0.000 1.027 144 V CB -0.499 30.995 31.823 -0.548 0.000 0.646 144 V HN 0.165 nan 8.190 nan 0.000 0.447 145 F N 0.428 120.332 119.950 -0.077 0.000 2.259 145 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 145 F C 2.638 178.430 175.800 -0.014 0.000 1.088 145 F CA 1.428 59.407 58.000 -0.035 0.000 1.358 145 F CB -0.813 38.186 39.000 -0.003 0.000 1.040 145 F HN 0.026 nan 8.300 nan 0.000 0.505 146 S N -1.268 114.507 115.700 0.125 0.000 2.368 146 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 146 S C 1.361 175.979 174.600 0.029 0.000 1.029 146 S CA 0.983 59.226 58.200 0.071 0.000 0.988 146 S CB -1.080 62.145 63.200 0.043 0.000 0.838 146 S HN 0.365 nan 8.310 nan 0.000 0.462 187 E N 1.443 121.667 120.200 0.040 0.000 2.482 187 E HA -0.060 4.290 4.350 -0.001 0.000 0.196 187 E C 0.888 177.467 176.600 -0.036 0.000 1.047 187 E CA 1.770 58.173 56.400 0.005 0.000 0.869 187 E CB -0.607 29.068 29.700 -0.041 0.000 0.836 187 E HN 0.520 nan 8.360 nan 0.000 0.520 188 T N -1.860 112.663 114.554 -0.051 0.000 3.148 188 T HA 0.109 4.459 4.350 -0.001 0.000 0.253 188 T C 0.429 174.846 174.700 -0.472 0.000 1.134 188 T CA -0.307 61.624 62.100 -0.280 0.000 1.051 188 T CB -0.528 68.130 68.868 -0.350 0.000 0.959 188 T HN -0.045 nan 8.240 nan 0.000 0.525 189 F N 0.115 119.934 119.950 -0.218 0.000 2.375 189 F HA 0.470 4.996 4.527 -0.001 0.000 0.333 189 F C 0.985 176.674 175.800 -0.184 0.000 1.104 189 F CA -1.742 56.149 58.000 -0.182 0.000 1.149 189 F CB 0.649 39.620 39.000 -0.049 0.000 1.190 189 F HN -0.012 nan 8.300 nan 0.000 0.533 190 W N 0.135 121.521 121.300 0.143 0.000 2.407 190 W HA -0.035 4.625 4.660 -0.000 0.000 0.305 190 W C 1.136 177.704 176.519 0.081 0.000 1.196 190 W CA 1.048 58.439 57.345 0.077 0.000 1.311 190 W CB -0.581 28.906 29.460 0.046 0.000 1.135 190 W HN 0.385 nan 8.180 nan 0.000 0.514 191 T N -1.801 112.962 114.554 0.348 0.000 2.907 191 T HA 0.250 4.599 4.350 -0.001 0.000 0.284 191 T C 0.684 175.464 174.700 0.133 0.000 1.004 191 T CA -0.492 61.731 62.100 0.205 0.000 1.063 191 T CB 2.370 71.332 68.868 0.156 0.000 0.992 191 T HN -0.035 nan 8.240 nan 0.000 0.483 192 E N 1.722 121.974 120.200 0.087 0.000 2.110 192 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 192 E C 1.986 178.599 176.600 0.022 0.000 0.988 192 E CA 1.903 58.332 56.400 0.049 0.000 0.804 192 E CB -0.929 28.794 29.700 0.038 0.000 0.745 192 E HN 0.818 nan 8.360 nan 0.000 0.458 193 T N 0.127 114.695 114.554 0.024 0.000 2.708 193 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 193 T C 1.833 176.513 174.700 -0.034 0.000 1.037 193 T CA 1.585 63.685 62.100 -0.001 0.000 1.146 193 T CB -0.536 68.337 68.868 0.008 0.000 0.865 193 T HN 0.356 nan 8.240 nan 0.000 0.435 194 A N 1.738 124.548 122.820 -0.017 0.000 1.933 194 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 194 A C 2.386 179.790 177.584 -0.301 0.000 1.175 194 A CA 1.221 53.186 52.037 -0.121 0.000 0.628 194 A CB -0.468 18.560 19.000 0.047 0.000 0.814 194 A HN 0.386 nan 8.150 nan 0.000 0.444 195 R N 0.185 120.606 120.500 -0.133 0.000 2.091 195 R HA -0.063 4.277 4.340 -0.001 0.000 0.238 195 R C 0.685 176.899 176.300 -0.144 0.000 1.136 195 R CA 1.050 57.070 56.100 -0.134 0.000 0.959 195 R CB -0.300 29.998 30.300 -0.003 0.000 0.856 195 R HN 0.470 nan 8.270 nan 0.000 0.437 199 E N 0.702 120.857 120.200 -0.074 0.000 2.077 199 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 199 E C 1.623 178.274 176.600 0.085 0.000 0.989 199 E CA 2.306 58.714 56.400 0.014 0.000 0.800 199 E CB -0.488 29.206 29.700 -0.010 0.000 0.746 199 E HN 0.645 nan 8.360 nan 0.000 0.452 200 D N -0.509 119.917 120.400 0.043 0.000 2.084 200 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 200 D C 2.358 178.728 176.300 0.116 0.000 0.990 200 D CA 1.656 55.695 54.000 0.066 0.000 0.826 200 D CB -0.222 40.588 40.800 0.017 0.000 0.971 200 D HN 0.255 nan 8.370 nan 0.000 0.453 201 R N -1.224 119.329 120.500 0.089 0.000 2.081 201 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 201 R C 2.341 178.762 176.300 0.202 0.000 1.131 201 R CA 1.300 57.479 56.100 0.131 0.000 0.960 201 R CB -0.586 29.758 30.300 0.073 0.000 0.856 201 R HN 0.359 nan 8.270 nan 0.000 0.436 202 Y N 1.049 121.389 120.300 0.067 0.000 2.181 202 Y HA -0.252 4.298 4.550 -0.001 0.000 0.288 202 Y C 2.763 178.710 175.900 0.079 0.000 1.146 202 Y CA 1.810 59.949 58.100 0.066 0.000 1.164 202 Y CB -0.318 38.168 38.460 0.043 0.000 0.982 202 Y HN -0.012 nan 8.280 nan 0.000 0.515 203 S N -0.332 115.514 115.700 0.244 0.000 2.359 203 S HA -0.283 4.187 4.470 -0.001 0.000 0.224 203 S C 2.011 176.673 174.600 0.103 0.000 1.035 203 S CA 1.690 59.987 58.200 0.161 0.000 1.018 203 S CB -0.972 62.328 63.200 0.166 0.000 0.876 203 S HN 0.570 nan 8.310 nan 0.000 0.448 204 F N 2.054 122.024 119.950 0.033 0.000 2.134 204 F HA -0.052 4.475 4.527 -0.001 0.000 0.299 204 F C 2.120 177.948 175.800 0.047 0.000 1.097 204 F CA 1.528 59.555 58.000 0.046 0.000 1.264 204 F CB -0.637 38.391 39.000 0.047 0.000 1.001 204 F HN 0.078 nan 8.300 nan 0.000 0.479 205 V N -0.461 119.433 119.914 -0.034 0.000 2.343 205 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 205 V C 2.407 178.393 176.094 -0.181 0.000 1.051 205 V CA 1.662 63.875 62.300 -0.146 0.000 1.036 205 V CB -0.875 30.848 31.823 -0.168 0.000 0.654 205 V HN 0.269 nan 8.190 nan 0.000 0.451 206 V N -0.050 119.724 119.914 -0.234 0.000 2.295 206 V HA -0.311 3.809 4.120 -0.001 0.000 0.246 206 V C 2.470 178.506 176.094 -0.097 0.000 1.049 206 V CA 2.409 64.603 62.300 -0.177 0.000 1.024 206 V CB -0.595 31.135 31.823 -0.156 0.000 0.648 206 V HN 0.677 nan 8.190 nan 0.000 0.447 207 E N -0.439 119.694 120.200 -0.111 0.000 2.085 207 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 207 E C 2.090 178.603 176.600 -0.147 0.000 0.994 207 E CA 1.730 58.060 56.400 -0.117 0.000 0.801 207 E CB -0.238 29.386 29.700 -0.126 0.000 0.743 207 E HN 0.548 nan 8.360 nan 0.000 0.453 208 F N 0.659 120.395 119.950 -0.356 0.000 2.095 208 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 208 F C 2.078 177.836 175.800 -0.070 0.000 1.104 208 F CA 1.495 59.337 58.000 -0.262 0.000 1.232 208 F CB -0.346 38.464 39.000 -0.317 0.000 0.987 208 F HN -0.098 nan 8.300 nan 0.000 0.475 209 V N 0.262 120.270 119.914 0.157 0.000 2.343 209 V HA -0.327 3.793 4.120 -0.001 0.000 0.247 209 V C 2.293 178.424 176.094 0.062 0.000 1.051 209 V CA 2.249 64.618 62.300 0.115 0.000 1.036 209 V CB -0.835 31.004 31.823 0.027 0.000 0.654 209 V HN 0.395 nan 8.190 nan 0.000 0.451 210 Q N -0.410 119.394 119.800 0.006 0.000 2.061 210 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 210 Q C 2.513 178.508 176.000 -0.008 0.000 0.984 210 Q CA 1.740 57.544 55.803 0.002 0.000 0.846 210 Q CB -0.237 28.492 28.738 -0.016 0.000 0.902 210 Q HN 0.572 nan 8.270 nan 0.000 0.421 211 R N -0.356 120.102 120.500 -0.070 0.000 2.081 211 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 211 R C 2.117 178.362 176.300 -0.093 0.000 1.131 211 R CA 1.313 57.345 56.100 -0.113 0.000 0.960 211 R CB -0.397 29.778 30.300 -0.208 0.000 0.856 211 R HN 0.198 nan 8.270 nan 0.000 0.436 212 F N 1.619 121.415 119.950 -0.257 0.000 2.065 212 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 212 F C 1.953 177.754 175.800 0.002 0.000 1.112 212 F CA 1.607 59.511 58.000 -0.160 0.000 1.212 212 F CB -0.219 38.705 39.000 -0.126 0.000 0.975 212 F HN -0.088 nan 8.300 nan 0.000 0.476 213 L N -0.447 120.931 121.223 0.258 0.000 2.056 213 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 213 L C 2.770 179.707 176.870 0.112 0.000 1.078 213 L CA 1.117 56.075 54.840 0.195 0.000 0.749 213 L CB -1.192 40.952 42.059 0.142 0.000 0.901 213 L HN 0.239 nan 8.230 nan 0.000 0.433 214 A N 0.026 122.875 122.820 0.049 0.000 1.902 214 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 214 A C 2.158 179.737 177.584 -0.008 0.000 1.181 214 A CA 1.698 53.744 52.037 0.015 0.000 0.623 214 A CB -0.403 18.592 19.000 -0.009 0.000 0.818 214 A HN 0.459 nan 8.150 nan 0.000 0.443 215 E N -1.486 118.686 120.200 -0.046 0.000 2.152 215 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 215 E C 1.825 178.374 176.600 -0.085 0.000 0.983 215 E CA 0.685 57.030 56.400 -0.092 0.000 0.818 215 E CB -0.207 29.398 29.700 -0.158 0.000 0.758 215 E HN 0.853 nan 8.360 nan 0.000 0.467 216 W N 1.647 122.792 121.300 -0.259 0.000 2.425 216 W HA -0.064 4.595 4.660 -0.001 0.000 0.277 216 W C 0.867 177.315 176.519 -0.120 0.000 1.231 216 W CA 1.996 59.199 57.345 -0.237 0.000 1.248 216 W CB 0.176 29.485 29.460 -0.251 0.000 1.117 216 W HN 0.105 nan 8.180 nan 0.000 0.568 217 G N 0.000 108.844 108.800 0.073 0.000 5.446 217 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 217 G CA 0.000 45.112 45.100 0.020 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925