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 1pmt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLYYTPGSC SLSPHIVLRE TGLDFSIERI DLRTKKTESG KDFLAINPKG DATA SEQUENCE QVPVLQLDNG DILTEGVAIV QYLADLKPDR NLIAPPKALE RYHQIEWLNF DATA SEQUENCE LASEVHKGYS PLFSSDTPES YLPVVKNKLK SKFVYINDVL SKQKCVCGDH DATA SEQUENCE FTVADAYLFT LSQWAPHVAL DLTDLSHLQD YLARIAQRPN VHSALVTEGL DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.685 32.600 0.142 0.000 1.302 2 K N 1.832 122.271 120.400 0.065 0.000 2.450 2 K HA 0.695 5.015 4.320 -0.001 0.000 0.257 2 K C -2.025 174.534 176.600 -0.069 0.000 0.953 2 K CA -0.733 55.534 56.287 -0.034 0.000 0.844 2 K CB 1.598 34.001 32.500 -0.161 0.000 1.103 2 K HN 0.731 nan 8.250 nan 0.000 0.429 3 L N 5.401 126.616 121.223 -0.014 0.000 2.257 3 L HA 0.354 4.694 4.340 -0.001 0.000 0.290 3 L C -1.558 175.305 176.870 -0.012 0.000 1.044 3 L CA -0.109 54.755 54.840 0.039 0.000 0.810 3 L CB 0.231 42.329 42.059 0.065 0.000 1.193 3 L HN 0.476 nan 8.230 nan 0.000 0.425 4 Y N 6.059 126.469 120.300 0.184 0.000 2.304 4 Y HA 0.485 5.033 4.550 -0.002 0.000 0.328 4 Y C -0.138 175.877 175.900 0.192 0.000 1.123 4 Y CA 0.348 58.547 58.100 0.165 0.000 1.218 4 Y CB 0.829 39.391 38.460 0.170 0.000 1.207 4 Y HN 0.679 nan 8.280 nan 0.000 0.495 5 Y N -1.411 118.907 120.300 0.030 0.000 2.744 5 Y HA 0.811 5.361 4.550 -0.000 0.000 0.330 5 Y C -1.528 174.331 175.900 -0.068 0.000 1.263 5 Y CA -1.759 56.330 58.100 -0.018 0.000 1.065 5 Y CB 1.166 39.584 38.460 -0.071 0.000 1.306 5 Y HN 0.390 nan 8.280 nan 0.000 0.459 6 T N 2.888 117.261 114.554 -0.303 0.000 2.991 6 T HA 0.448 4.797 4.350 -0.001 0.000 0.303 6 T C -3.140 171.519 174.700 -0.068 0.000 1.015 6 T CA -1.449 60.430 62.100 -0.367 0.000 1.007 6 T CB 1.805 70.544 68.868 -0.215 0.000 1.034 6 T HN 0.426 nan 8.240 nan 0.000 0.446 7 P HA 0.234 nan 4.420 nan 0.000 0.260 7 P C 1.105 178.445 177.300 0.067 0.000 1.185 7 P CA 1.015 64.195 63.100 0.135 0.000 0.763 7 P CB 0.199 31.952 31.700 0.088 0.000 0.776 8 G N 1.807 110.686 108.800 0.132 0.000 2.225 8 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 8 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 8 G C 0.879 175.875 174.900 0.161 0.000 0.988 8 G CA 0.390 45.551 45.100 0.101 0.000 0.625 8 G HN 0.610 nan 8.290 nan 0.000 0.527 9 S N -0.852 114.926 115.700 0.130 0.000 2.549 9 S HA 0.311 4.780 4.470 -0.001 0.000 0.260 9 S C 2.346 177.196 174.600 0.417 0.000 1.217 9 S CA 0.586 58.904 58.200 0.197 0.000 1.001 9 S CB 0.097 63.335 63.200 0.062 0.000 1.059 9 S HN 1.191 nan 8.310 nan 0.000 0.537 10 C N 0.850 120.418 119.300 0.446 0.000 2.481 10 C HA 0.101 4.560 4.460 -0.001 0.000 0.275 10 C C 2.418 177.550 174.990 0.237 0.000 1.419 10 C CA 0.227 59.436 59.018 0.318 0.000 1.773 10 C CB -2.007 25.917 27.740 0.307 0.000 1.862 10 C HN 0.718 nan 8.230 nan 0.000 0.530 11 S N 1.917 117.756 115.700 0.233 0.000 2.500 11 S HA -0.112 4.357 4.470 -0.001 0.000 0.239 11 S C 1.550 176.266 174.600 0.195 0.000 0.989 11 S CA 1.016 59.337 58.200 0.203 0.000 0.951 11 S CB -0.621 62.723 63.200 0.241 0.000 0.759 11 S HN 0.562 nan 8.310 nan 0.000 0.523 12 L N 2.362 123.719 121.223 0.224 0.000 2.131 12 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 12 L C 2.440 179.440 176.870 0.217 0.000 1.092 12 L CA 1.708 56.696 54.840 0.246 0.000 0.759 12 L CB -1.465 40.741 42.059 0.244 0.000 0.903 12 L HN 0.388 nan 8.230 nan 0.000 0.435 13 S N -0.047 115.762 115.700 0.181 0.000 2.354 13 S HA -0.063 4.407 4.470 -0.001 0.000 0.219 13 S C -0.315 174.335 174.600 0.084 0.000 1.035 13 S CA 1.723 60.011 58.200 0.146 0.000 1.037 13 S CB -1.201 62.065 63.200 0.111 0.000 0.956 13 S HN 0.396 nan 8.310 nan 0.000 0.428 14 P HA -0.042 nan 4.420 nan 0.000 0.222 14 P C 1.147 178.451 177.300 0.007 0.000 1.147 14 P CA 1.069 64.178 63.100 0.015 0.000 0.790 14 P CB -0.282 31.428 31.700 0.017 0.000 0.780 15 H N -0.125 118.899 119.070 -0.076 0.000 2.299 15 H HA -0.021 4.534 4.556 -0.001 0.000 0.302 15 H C 1.918 177.169 175.328 -0.127 0.000 1.078 15 H CA 0.984 56.947 56.048 -0.141 0.000 1.323 15 H CB -0.258 29.454 29.762 -0.083 0.000 1.381 15 H HN -0.035 nan 8.280 nan 0.000 0.498 16 I N 0.497 121.039 120.570 -0.047 0.000 2.248 16 I HA -0.270 3.899 4.170 -0.001 0.000 0.248 16 I C 2.471 178.544 176.117 -0.073 0.000 1.107 16 I CA 0.881 62.122 61.300 -0.098 0.000 1.373 16 I CB -0.107 37.907 38.000 0.024 0.000 1.055 16 I HN 0.193 nan 8.210 nan 0.000 0.418 17 V N 0.710 120.606 119.914 -0.031 0.000 2.453 17 V HA -0.227 3.893 4.120 -0.001 0.000 0.247 17 V C 2.322 178.349 176.094 -0.111 0.000 1.048 17 V CA 1.340 63.624 62.300 -0.025 0.000 1.049 17 V CB -0.205 31.614 31.823 -0.006 0.000 0.672 17 V HN 0.356 nan 8.190 nan 0.000 0.457 18 L N -0.435 120.649 121.223 -0.232 0.000 2.079 18 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 18 L C 2.840 179.536 176.870 -0.290 0.000 1.081 18 L CA 1.676 56.265 54.840 -0.418 0.000 0.752 18 L CB -0.451 41.008 42.059 -1.000 0.000 0.896 18 L HN 0.312 nan 8.230 nan 0.000 0.433 19 R N -0.430 119.943 120.500 -0.211 0.000 2.066 19 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 19 R C 1.990 178.254 176.300 -0.060 0.000 1.131 19 R CA 0.983 57.045 56.100 -0.064 0.000 0.955 19 R CB -0.485 29.759 30.300 -0.092 0.000 0.851 19 R HN 0.379 nan 8.270 nan 0.000 0.432 20 E N 0.568 120.716 120.200 -0.087 0.000 2.209 20 E HA -0.124 4.225 4.350 -0.001 0.000 0.196 20 E C 1.655 178.231 176.600 -0.041 0.000 0.993 20 E CA 1.413 57.767 56.400 -0.076 0.000 0.819 20 E CB -0.172 29.495 29.700 -0.055 0.000 0.745 20 E HN 0.357 nan 8.360 nan 0.000 0.477 21 T N -0.457 114.073 114.554 -0.039 0.000 3.088 21 T HA 0.133 4.482 4.350 -0.001 0.000 0.259 21 T C 1.141 175.837 174.700 -0.007 0.000 1.122 21 T CA 0.644 62.729 62.100 -0.026 0.000 1.095 21 T CB 0.078 68.921 68.868 -0.041 0.000 0.930 21 T HN 0.374 nan 8.240 nan 0.000 0.508 22 G N 2.055 110.858 108.800 0.005 0.000 2.371 22 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.299 22 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.299 22 G C -0.079 174.860 174.900 0.065 0.000 1.014 22 G CA 0.099 45.220 45.100 0.036 0.000 1.097 22 G HN 0.507 nan 8.290 nan 0.000 0.512 23 L N -1.104 120.184 121.223 0.109 0.000 2.347 23 L HA 0.617 4.957 4.340 -0.001 0.000 0.268 23 L C -0.058 176.964 176.870 0.253 0.000 1.019 23 L CA -1.211 53.712 54.840 0.139 0.000 0.806 23 L CB 0.880 43.000 42.059 0.102 0.000 1.339 23 L HN -0.077 nan 8.230 nan 0.000 0.463 24 D N 1.014 121.532 120.400 0.197 0.000 2.359 24 D HA 0.471 5.110 4.640 -0.001 0.000 0.230 24 D C -0.999 175.450 176.300 0.248 0.000 1.118 24 D CA 0.254 54.349 54.000 0.159 0.000 0.844 24 D CB 0.692 41.537 40.800 0.075 0.000 1.059 24 D HN 0.247 nan 8.370 nan 0.000 0.493 25 F N -0.534 119.421 119.950 0.008 0.000 2.645 25 F HA 0.706 5.232 4.527 -0.002 0.000 0.310 25 F C -0.976 174.815 175.800 -0.015 0.000 1.102 25 F CA -1.249 56.754 58.000 0.004 0.000 0.952 25 F CB 0.934 39.944 39.000 0.016 0.000 1.326 25 F HN 0.059 nan 8.300 nan 0.000 0.456 26 S N 2.594 118.274 115.700 -0.034 0.000 2.500 26 S HA 0.837 5.306 4.470 -0.001 0.000 0.301 26 S C -0.661 173.924 174.600 -0.024 0.000 1.092 26 S CA -0.698 57.414 58.200 -0.147 0.000 1.030 26 S CB 1.621 64.765 63.200 -0.094 0.000 1.031 26 S HN 1.012 nan 8.310 nan 0.000 0.483 27 I N -0.980 119.550 120.570 -0.066 0.000 2.648 27 I HA 0.854 5.023 4.170 -0.001 0.000 0.304 27 I C -0.539 175.586 176.117 0.014 0.000 1.009 27 I CA -0.743 60.547 61.300 -0.017 0.000 1.114 27 I CB 1.859 39.774 38.000 -0.142 0.000 1.293 27 I HN 0.827 nan 8.210 nan 0.000 0.449 28 E N 4.245 124.500 120.200 0.091 0.000 2.287 28 E HA 0.335 4.684 4.350 -0.001 0.000 0.274 28 E C -1.170 175.461 176.600 0.051 0.000 0.896 28 E CA -0.823 55.609 56.400 0.054 0.000 0.788 28 E CB 1.740 31.375 29.700 -0.109 0.000 1.244 28 E HN 0.659 nan 8.360 nan 0.000 0.408 29 R N 4.008 124.452 120.500 -0.093 0.000 2.734 29 R HA 0.229 4.568 4.340 -0.001 0.000 0.266 29 R C -0.377 175.727 176.300 -0.326 0.000 1.044 29 R CA 0.151 55.964 56.100 -0.478 0.000 1.128 29 R CB 0.496 30.576 30.300 -0.365 0.000 1.010 29 R HN 0.533 nan 8.270 nan 0.000 0.461 30 I N 2.558 122.863 120.570 -0.443 0.000 2.498 30 I HA 0.095 4.264 4.170 -0.001 0.000 0.290 30 I C -0.468 175.438 176.117 -0.351 0.000 1.032 30 I CA -0.852 60.184 61.300 -0.440 0.000 1.073 30 I CB 1.757 39.328 38.000 -0.715 0.000 1.251 30 I HN 0.499 nan 8.210 nan 0.000 0.426 31 D N 6.091 126.334 120.400 -0.262 0.000 2.380 31 D HA 0.162 4.802 4.640 -0.001 0.000 0.230 31 D C 0.847 177.053 176.300 -0.156 0.000 1.154 31 D CA -0.378 53.514 54.000 -0.181 0.000 0.859 31 D CB 1.048 41.776 40.800 -0.120 0.000 1.045 31 D HN 0.173 nan 8.370 nan 0.000 0.495 32 L N 3.818 124.951 121.223 -0.150 0.000 2.275 32 L HA 0.035 4.375 4.340 -0.001 0.000 0.215 32 L C 2.200 179.039 176.870 -0.052 0.000 1.119 32 L CA 1.118 55.901 54.840 -0.095 0.000 0.790 32 L CB -0.635 41.363 42.059 -0.102 0.000 0.919 32 L HN 0.474 nan 8.230 nan 0.000 0.443 33 R N -1.196 119.268 120.500 -0.059 0.000 2.161 33 R HA -0.038 4.301 4.340 -0.001 0.000 0.213 33 R C 1.763 178.050 176.300 -0.022 0.000 1.055 33 R CA 1.448 57.526 56.100 -0.038 0.000 0.996 33 R CB 0.186 30.460 30.300 -0.043 0.000 0.901 33 R HN 0.504 nan 8.270 nan 0.000 0.456 34 T N -2.467 112.072 114.554 -0.026 0.000 3.001 34 T HA 0.165 4.515 4.350 -0.001 0.000 0.251 34 T C 0.339 175.045 174.700 0.009 0.000 1.040 34 T CA -0.357 61.737 62.100 -0.011 0.000 0.985 34 T CB 0.470 69.327 68.868 -0.019 0.000 1.011 34 T HN -0.066 nan 8.240 nan 0.000 0.509 35 K N 0.998 121.407 120.400 0.015 0.000 3.117 35 K HA -0.119 4.201 4.320 -0.001 0.000 0.269 35 K C -0.633 176.023 176.600 0.092 0.000 1.098 35 K CA 0.733 57.072 56.287 0.087 0.000 0.785 35 K CB -1.823 30.746 32.500 0.116 0.000 1.242 35 K HN 0.582 nan 8.250 nan 0.000 0.491 36 K N 0.530 120.929 120.400 -0.001 0.000 2.318 36 K HA 0.308 4.628 4.320 -0.001 0.000 0.249 36 K C 0.507 177.065 176.600 -0.071 0.000 0.942 36 K CA -0.524 55.762 56.287 -0.001 0.000 0.808 36 K CB 1.720 34.218 32.500 -0.003 0.000 1.189 36 K HN 0.216 nan 8.250 nan 0.000 0.428 37 T N -1.881 112.658 114.554 -0.024 0.000 2.860 37 T HA 0.003 4.353 4.350 -0.001 0.000 0.299 37 T C 1.267 175.949 174.700 -0.031 0.000 1.045 37 T CA -0.382 61.700 62.100 -0.030 0.000 1.071 37 T CB 0.879 69.801 68.868 0.089 0.000 0.985 37 T HN 0.774 nan 8.240 nan 0.000 0.537 38 E N 0.501 120.674 120.200 -0.045 0.000 2.331 38 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 38 E C 1.734 178.326 176.600 -0.012 0.000 1.008 38 E CA 1.282 57.657 56.400 -0.042 0.000 0.843 38 E CB -0.222 29.448 29.700 -0.051 0.000 0.761 38 E HN 0.646 nan 8.360 nan 0.000 0.507 39 S N -0.211 115.495 115.700 0.011 0.000 2.575 39 S HA 0.232 4.701 4.470 -0.001 0.000 0.215 39 S C 1.403 176.014 174.600 0.019 0.000 0.966 39 S CA 0.452 58.663 58.200 0.019 0.000 0.911 39 S CB -0.063 63.160 63.200 0.038 0.000 0.780 39 S HN 0.622 nan 8.310 nan 0.000 0.514 40 G N 0.965 109.773 108.800 0.013 0.000 2.137 40 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.237 40 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.237 40 G C -0.198 174.718 174.900 0.025 0.000 1.002 40 G CA 0.188 45.296 45.100 0.013 0.000 0.702 40 G HN 0.598 nan 8.290 nan 0.000 0.515 41 K N 0.012 120.437 120.400 0.042 0.000 2.118 41 K HA 0.420 4.739 4.320 -0.001 0.000 0.254 41 K C -0.395 176.244 176.600 0.066 0.000 0.961 41 K CA -0.906 55.413 56.287 0.053 0.000 0.876 41 K CB 1.075 33.617 32.500 0.070 0.000 1.077 41 K HN 0.087 nan 8.250 nan 0.000 0.440 42 D N 1.942 122.375 120.400 0.054 0.000 2.349 42 D HA -0.082 4.557 4.640 -0.001 0.000 0.266 42 D C 0.272 176.624 176.300 0.087 0.000 1.293 42 D CA 0.090 54.124 54.000 0.057 0.000 0.926 42 D CB 0.191 41.004 40.800 0.022 0.000 1.090 42 D HN 0.382 nan 8.370 nan 0.000 0.502 43 F N 4.191 124.100 119.950 -0.069 0.000 2.407 43 F HA 0.023 4.550 4.527 0.001 0.000 0.299 43 F C 1.620 177.353 175.800 -0.112 0.000 1.097 43 F CA 0.606 58.537 58.000 -0.115 0.000 1.422 43 F CB 0.057 38.995 39.000 -0.102 0.000 1.067 43 F HN 0.445 nan 8.300 nan 0.000 0.539 44 L N -0.402 120.746 121.223 -0.123 0.000 2.275 44 L HA -0.093 4.247 4.340 -0.001 0.000 0.215 44 L C 2.477 179.220 176.870 -0.212 0.000 1.119 44 L CA 0.975 55.688 54.840 -0.211 0.000 0.790 44 L CB -1.054 40.951 42.059 -0.089 0.000 0.919 44 L HN 0.206 nan 8.230 nan 0.000 0.443 45 A N -0.371 122.356 122.820 -0.154 0.000 2.169 45 A HA 0.028 4.348 4.320 -0.001 0.000 0.212 45 A C 2.099 179.580 177.584 -0.171 0.000 1.153 45 A CA 0.697 52.659 52.037 -0.125 0.000 0.756 45 A CB -0.181 18.779 19.000 -0.067 0.000 0.813 45 A HN 0.333 nan 8.150 nan 0.000 0.471 46 I N -1.053 119.351 120.570 -0.277 0.000 2.556 46 I HA 0.034 4.203 4.170 -0.001 0.000 0.251 46 I C 0.466 176.336 176.117 -0.411 0.000 1.105 46 I CA 0.484 61.586 61.300 -0.329 0.000 1.436 46 I CB 0.261 38.007 38.000 -0.425 0.000 1.139 46 I HN 0.280 nan 8.210 nan 0.000 0.438 47 N N 0.301 118.618 118.700 -0.639 0.000 2.577 47 N HA 0.225 4.965 4.740 -0.001 0.000 0.275 47 N C -2.236 173.013 175.510 -0.435 0.000 1.091 47 N CA -2.096 50.631 53.050 -0.539 0.000 0.843 47 N CB 1.611 39.689 38.487 -0.682 0.000 1.295 47 N HN -0.234 nan 8.380 nan 0.000 0.530 48 P HA -0.105 nan 4.420 nan 0.000 0.219 48 P C 0.510 177.724 177.300 -0.142 0.000 1.146 48 P CA 1.294 64.291 63.100 -0.171 0.000 0.808 48 P CB 0.357 31.988 31.700 -0.115 0.000 0.779 49 K N -1.469 118.847 120.400 -0.141 0.000 2.439 49 K HA 0.095 4.414 4.320 -0.001 0.000 0.197 49 K C 1.243 177.806 176.600 -0.063 0.000 1.041 49 K CA 0.689 56.929 56.287 -0.079 0.000 0.970 49 K CB -0.669 31.800 32.500 -0.052 0.000 0.773 49 K HN 0.130 nan 8.250 nan 0.000 0.479 50 G N 2.366 111.080 108.800 -0.145 0.000 2.283 50 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.280 50 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.280 50 G C -0.383 174.632 174.900 0.193 0.000 1.029 50 G CA 0.673 45.754 45.100 -0.031 0.000 0.840 50 G HN 0.422 nan 8.290 nan 0.000 0.505 51 Q N -1.779 118.145 119.800 0.207 0.000 2.587 51 Q HA 0.782 5.122 4.340 -0.001 0.000 0.293 51 Q C -0.092 176.132 176.000 0.373 0.000 1.083 51 Q CA -0.818 55.148 55.803 0.272 0.000 0.792 51 Q CB 2.562 31.402 28.738 0.170 0.000 1.484 51 Q HN 0.789 nan 8.270 nan 0.000 0.446 52 V N -2.408 117.670 119.914 0.273 0.000 2.960 52 V HA 0.758 4.877 4.120 -0.001 0.000 0.315 52 V C -2.646 173.587 176.094 0.231 0.000 1.087 52 V CA -2.409 60.047 62.300 0.260 0.000 0.982 52 V CB 1.382 33.297 31.823 0.153 0.000 1.039 52 V HN 0.664 nan 8.190 nan 0.000 0.437 53 P HA 0.568 nan 4.420 nan 0.000 0.279 53 P C -1.068 176.367 177.300 0.224 0.000 1.252 53 P CA -0.420 62.812 63.100 0.220 0.000 0.811 53 P CB 1.755 33.557 31.700 0.170 0.000 1.035 54 V N 1.661 121.745 119.914 0.283 0.000 2.841 54 V HA 0.428 4.547 4.120 -0.001 0.000 0.310 54 V C -0.509 175.768 176.094 0.306 0.000 1.090 54 V CA -0.687 61.771 62.300 0.263 0.000 0.930 54 V CB 2.104 34.103 31.823 0.293 0.000 1.014 54 V HN 0.453 nan 8.190 nan 0.000 0.425 55 L N 3.163 124.506 121.223 0.201 0.000 2.385 55 L HA 0.595 4.934 4.340 -0.001 0.000 0.273 55 L C -0.538 176.416 176.870 0.139 0.000 0.990 55 L CA 0.120 55.061 54.840 0.167 0.000 0.821 55 L CB 1.984 44.090 42.059 0.079 0.000 1.279 55 L HN 0.683 nan 8.230 nan 0.000 0.412 56 Q N 4.710 124.616 119.800 0.176 0.000 2.314 56 Q HA 0.502 4.841 4.340 -0.001 0.000 0.259 56 Q C -1.147 174.894 176.000 0.068 0.000 0.951 56 Q CA -0.618 55.270 55.803 0.142 0.000 0.909 56 Q CB 1.698 30.571 28.738 0.225 0.000 1.236 56 Q HN 0.680 nan 8.270 nan 0.000 0.444 57 L N 1.408 122.638 121.223 0.012 0.000 2.454 57 L HA 0.225 4.564 4.340 -0.001 0.000 0.256 57 L C 0.945 177.841 176.870 0.042 0.000 1.136 57 L CA -0.730 54.112 54.840 0.003 0.000 0.804 57 L CB 0.420 42.424 42.059 -0.091 0.000 1.181 57 L HN 0.496 nan 8.230 nan 0.000 0.469 58 D N 0.456 120.894 120.400 0.063 0.000 2.351 58 D HA -0.119 4.520 4.640 -0.001 0.000 0.216 58 D C 1.043 177.370 176.300 0.045 0.000 0.968 58 D CA 0.887 54.923 54.000 0.060 0.000 0.899 58 D CB -0.213 40.629 40.800 0.069 0.000 0.907 58 D HN 0.545 nan 8.370 nan 0.000 0.514 59 N N -0.959 117.762 118.700 0.035 0.000 2.238 59 N HA 0.146 4.885 4.740 -0.001 0.000 0.222 59 N C 1.266 176.788 175.510 0.020 0.000 1.133 59 N CA 0.434 53.500 53.050 0.027 0.000 0.854 59 N CB 0.413 38.914 38.487 0.024 0.000 1.041 59 N HN 0.055 nan 8.380 nan 0.000 0.510 60 G N -0.139 108.676 108.800 0.025 0.000 2.179 60 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 60 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 60 G C -0.390 174.518 174.900 0.013 0.000 0.977 60 G CA 0.308 45.424 45.100 0.027 0.000 0.641 60 G HN 0.626 nan 8.290 nan 0.000 0.533 61 D N 0.689 121.086 120.400 -0.006 0.000 2.345 61 D HA 0.472 5.112 4.640 -0.001 0.000 0.247 61 D C 0.694 176.973 176.300 -0.034 0.000 1.108 61 D CA -0.465 53.518 54.000 -0.028 0.000 0.894 61 D CB 0.319 41.089 40.800 -0.051 0.000 1.203 61 D HN 0.086 nan 8.370 nan 0.000 0.430 62 I N 4.048 124.597 120.570 -0.035 0.000 2.359 62 I HA 0.265 4.434 4.170 -0.001 0.000 0.294 62 I C -0.179 175.906 176.117 -0.054 0.000 0.987 62 I CA -0.659 60.624 61.300 -0.028 0.000 1.225 62 I CB 1.132 39.111 38.000 -0.036 0.000 1.366 62 I HN 0.384 nan 8.210 nan 0.000 0.466 63 L N 6.323 127.516 121.223 -0.049 0.000 2.342 63 L HA 0.354 4.694 4.340 -0.001 0.000 0.276 63 L C 0.315 177.181 176.870 -0.007 0.000 0.997 63 L CA -0.235 54.570 54.840 -0.058 0.000 0.838 63 L CB 1.843 43.829 42.059 -0.122 0.000 1.224 63 L HN 0.747 nan 8.230 nan 0.000 0.416 64 T N 0.298 114.849 114.554 -0.006 0.000 2.923 64 T HA 0.549 4.898 4.350 -0.001 0.000 0.281 64 T C -0.591 174.124 174.700 0.025 0.000 0.995 64 T CA -0.546 61.565 62.100 0.017 0.000 0.985 64 T CB 1.818 70.683 68.868 -0.005 0.000 1.114 64 T HN 0.500 nan 8.240 nan 0.000 0.548 65 E N -0.746 119.480 120.200 0.044 0.000 7.468 65 E HA -0.118 4.232 4.350 -0.001 0.000 0.282 65 E C 0.899 177.514 176.600 0.026 0.000 0.816 65 E CA 0.614 57.039 56.400 0.042 0.000 1.479 65 E CB -1.460 28.257 29.700 0.028 0.000 0.915 65 E HN 1.093 nan 8.360 nan 0.000 0.264 66 G N 2.240 111.050 108.800 0.018 0.000 2.599 66 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.219 66 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.219 66 G C 1.488 176.306 174.900 -0.136 0.000 1.193 66 G CA 1.285 46.334 45.100 -0.084 0.000 0.778 66 G HN 0.404 nan 8.290 nan 0.000 0.589 67 V N 1.537 121.369 119.914 -0.136 0.000 2.380 67 V HA -0.182 3.937 4.120 -0.001 0.000 0.251 67 V C 3.286 179.373 176.094 -0.012 0.000 1.063 67 V CA 2.223 64.478 62.300 -0.074 0.000 1.055 67 V CB -0.867 30.968 31.823 0.019 0.000 0.657 67 V HN 0.561 nan 8.190 nan 0.000 0.455 68 A N -0.306 122.520 122.820 0.009 0.000 1.872 68 A HA -0.109 4.211 4.320 -0.001 0.000 0.214 68 A C 2.160 179.778 177.584 0.058 0.000 1.187 68 A CA 1.626 53.683 52.037 0.034 0.000 0.614 68 A CB -0.432 18.585 19.000 0.028 0.000 0.826 68 A HN 0.477 nan 8.150 nan 0.000 0.442 69 I N 0.457 121.051 120.570 0.040 0.000 2.099 69 I HA -0.260 3.910 4.170 -0.001 0.000 0.239 69 I C 2.511 178.675 176.117 0.078 0.000 1.066 69 I CA 1.832 63.173 61.300 0.068 0.000 1.324 69 I CB -0.440 37.585 38.000 0.043 0.000 1.037 69 I HN 0.322 nan 8.210 nan 0.000 0.401 70 V N -1.648 118.271 119.914 0.010 0.000 2.688 70 V HA -0.286 3.833 4.120 -0.001 0.000 0.256 70 V C 2.064 178.164 176.094 0.009 0.000 1.084 70 V CA 1.613 63.910 62.300 -0.005 0.000 1.103 70 V CB -1.021 30.771 31.823 -0.052 0.000 0.688 70 V HN 0.494 nan 8.190 nan 0.000 0.480 71 Q N -1.019 118.800 119.800 0.031 0.000 2.123 71 Q HA -0.033 4.306 4.340 -0.001 0.000 0.196 71 Q C 2.123 178.144 176.000 0.035 0.000 0.958 71 Q CA 1.480 57.298 55.803 0.024 0.000 0.841 71 Q CB -0.259 28.496 28.738 0.030 0.000 0.915 71 Q HN 0.816 nan 8.270 nan 0.000 0.455 72 Y N 1.187 121.479 120.300 -0.012 0.000 2.165 72 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 72 Y C 1.569 177.465 175.900 -0.007 0.000 1.155 72 Y CA 1.431 59.528 58.100 -0.005 0.000 1.164 72 Y CB -0.156 38.305 38.460 0.002 0.000 0.978 72 Y HN 0.012 nan 8.280 nan 0.000 0.513 73 L N -0.013 121.169 121.223 -0.067 0.000 1.948 73 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 73 L C 2.857 179.631 176.870 -0.160 0.000 1.074 73 L CA 1.311 56.069 54.840 -0.136 0.000 0.753 73 L CB -1.379 40.671 42.059 -0.016 0.000 0.888 73 L HN 0.266 nan 8.230 nan 0.000 0.432 74 A N -0.425 122.345 122.820 -0.084 0.000 2.042 74 A HA -0.284 4.035 4.320 -0.001 0.000 0.222 74 A C 1.744 179.277 177.584 -0.086 0.000 1.167 74 A CA 2.287 54.286 52.037 -0.063 0.000 0.649 74 A CB -0.685 18.295 19.000 -0.034 0.000 0.809 74 A HN 0.437 nan 8.150 nan 0.000 0.457 75 D N -1.161 119.161 120.400 -0.130 0.000 2.349 75 D HA 0.151 4.791 4.640 -0.001 0.000 0.224 75 D C 1.439 177.636 176.300 -0.172 0.000 1.029 75 D CA 0.357 54.279 54.000 -0.131 0.000 0.879 75 D CB 0.079 40.805 40.800 -0.122 0.000 0.906 75 D HN 0.493 nan 8.370 nan 0.000 0.528 76 L N -0.848 120.249 121.223 -0.210 0.000 2.425 76 L HA 0.161 4.501 4.340 -0.001 0.000 0.215 76 L C 0.885 177.694 176.870 -0.102 0.000 1.065 76 L CA 0.321 55.046 54.840 -0.192 0.000 0.842 76 L CB 0.462 42.363 42.059 -0.262 0.000 1.033 76 L HN -0.266 nan 8.230 nan 0.000 0.474 77 K N -0.037 120.314 120.400 -0.081 0.000 2.800 77 K HA 0.255 4.574 4.320 -0.001 0.000 0.185 77 K C -1.974 174.609 176.600 -0.028 0.000 1.082 77 K CA -2.187 54.074 56.287 -0.044 0.000 0.978 77 K CB 0.676 33.156 32.500 -0.034 0.000 1.364 77 K HN -0.210 nan 8.250 nan 0.000 0.592 78 P HA -0.233 nan 4.420 nan 0.000 0.214 78 P C 0.442 177.745 177.300 0.005 0.000 1.163 78 P CA 1.473 64.567 63.100 -0.010 0.000 0.889 78 P CB 0.139 31.832 31.700 -0.012 0.000 0.790 79 D N 0.139 120.539 120.400 0.001 0.000 2.218 79 D HA -0.259 4.381 4.640 -0.001 0.000 0.194 79 D C 1.481 177.789 176.300 0.014 0.000 1.007 79 D CA 1.206 55.209 54.000 0.005 0.000 0.879 79 D CB -0.744 40.056 40.800 -0.001 0.000 0.918 79 D HN 0.319 nan 8.370 nan 0.000 0.449 80 R N 0.324 120.834 120.500 0.016 0.000 2.235 80 R HA -0.005 4.334 4.340 -0.001 0.000 0.213 80 R C 0.540 176.879 176.300 0.064 0.000 1.059 80 R CA 0.032 56.149 56.100 0.028 0.000 0.997 80 R CB -0.605 29.706 30.300 0.018 0.000 0.884 80 R HN 0.166 nan 8.270 nan 0.000 0.462 81 N N 0.788 119.529 118.700 0.068 0.000 2.681 81 N HA -0.156 4.584 4.740 -0.001 0.000 0.259 81 N C -0.003 175.590 175.510 0.139 0.000 1.066 81 N CA 0.321 53.444 53.050 0.121 0.000 0.717 81 N CB -0.784 37.805 38.487 0.170 0.000 0.885 81 N HN 0.241 nan 8.380 nan 0.000 0.547 82 L N -0.114 121.152 121.223 0.072 0.000 2.585 82 L HA 0.240 4.579 4.340 -0.001 0.000 0.226 82 L C 1.220 178.076 176.870 -0.023 0.000 1.113 82 L CA 0.386 55.251 54.840 0.042 0.000 0.876 82 L CB 0.159 42.249 42.059 0.052 0.000 1.072 82 L HN 0.386 nan 8.230 nan 0.000 0.468 83 I N -3.779 116.794 120.570 0.004 0.000 4.092 83 I HA 0.891 5.061 4.170 -0.001 0.000 0.245 83 I C -0.418 175.725 176.117 0.043 0.000 1.044 83 I CA -1.013 60.282 61.300 -0.007 0.000 1.433 83 I CB 0.784 38.774 38.000 -0.017 0.000 1.312 83 I HN -0.313 nan 8.210 nan 0.000 0.417 84 A N -0.317 122.519 122.820 0.026 0.000 2.539 84 A HA 0.932 5.251 4.320 -0.001 0.000 0.296 84 A C -2.949 174.637 177.584 0.004 0.000 1.073 84 A CA -1.675 50.390 52.037 0.046 0.000 0.700 84 A CB 0.878 19.911 19.000 0.055 0.000 1.296 84 A HN 0.478 nan 8.150 nan 0.000 0.405 85 P HA 0.346 nan 4.420 nan 0.000 0.270 85 P C -2.497 174.781 177.300 -0.037 0.000 1.223 85 P CA -0.808 62.287 63.100 -0.007 0.000 0.785 85 P CB -0.355 31.351 31.700 0.010 0.000 0.923 86 P HA 0.007 nan 4.420 nan 0.000 0.274 86 P C 0.442 177.721 177.300 -0.036 0.000 1.264 86 P CA 0.035 63.084 63.100 -0.085 0.000 0.795 86 P CB 0.128 31.800 31.700 -0.046 0.000 1.064 87 K N -3.231 117.164 120.400 -0.009 0.000 3.557 87 K HA -0.254 4.065 4.320 -0.001 0.000 0.292 87 K C 0.653 177.412 176.600 0.266 0.000 1.167 87 K CA 1.569 57.976 56.287 0.200 0.000 1.048 87 K CB -2.133 30.443 32.500 0.127 0.000 1.368 87 K HN 0.684 nan 8.250 nan 0.000 0.425 88 A N 1.284 124.175 122.820 0.118 0.000 2.332 88 A HA 0.327 4.646 4.320 -0.001 0.000 0.258 88 A C 1.522 179.260 177.584 0.256 0.000 1.087 88 A CA -0.256 51.866 52.037 0.143 0.000 0.802 88 A CB 0.397 19.442 19.000 0.075 0.000 1.042 88 A HN 0.164 nan 8.150 nan 0.000 0.489 89 L N 0.008 121.375 121.223 0.240 0.000 1.988 89 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 89 L C 2.519 179.559 176.870 0.282 0.000 1.071 89 L CA 2.337 57.345 54.840 0.281 0.000 0.744 89 L CB -0.717 41.464 42.059 0.204 0.000 0.893 89 L HN 1.129 nan 8.230 nan 0.000 0.433 90 E N 0.177 120.523 120.200 0.244 0.000 2.136 90 E HA -0.354 3.996 4.350 -0.001 0.000 0.202 90 E C 2.168 178.881 176.600 0.190 0.000 1.019 90 E CA 1.962 58.511 56.400 0.248 0.000 0.819 90 E CB -0.022 29.783 29.700 0.174 0.000 0.739 90 E HN 0.191 nan 8.360 nan 0.000 0.458 91 R N -0.447 120.099 120.500 0.076 0.000 2.083 91 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 91 R C 2.037 178.280 176.300 -0.095 0.000 1.137 91 R CA 1.980 58.045 56.100 -0.057 0.000 0.951 91 R CB -0.853 29.322 30.300 -0.208 0.000 0.851 91 R HN 0.321 nan 8.270 nan 0.000 0.434 92 Y N -0.225 120.083 120.300 0.013 0.000 2.315 92 Y HA -0.209 4.340 4.550 -0.001 0.000 0.288 92 Y C 2.320 178.177 175.900 -0.073 0.000 1.154 92 Y CA 1.760 59.824 58.100 -0.060 0.000 1.229 92 Y CB -0.253 38.120 38.460 -0.144 0.000 0.980 92 Y HN 0.283 nan 8.280 nan 0.000 0.540 93 H N -0.698 118.512 119.070 0.233 0.000 2.470 93 H HA -0.056 4.499 4.556 -0.001 0.000 0.289 93 H C 1.824 177.332 175.328 0.301 0.000 1.033 93 H CA 1.137 57.326 56.048 0.236 0.000 1.331 93 H CB 0.106 30.008 29.762 0.233 0.000 1.414 93 H HN 0.523 nan 8.280 nan 0.000 0.545 94 Q N 0.126 120.109 119.800 0.304 0.000 2.049 94 Q HA -0.059 4.280 4.340 -0.001 0.000 0.198 94 Q C 2.349 178.487 176.000 0.230 0.000 0.971 94 Q CA 0.952 56.901 55.803 0.243 0.000 0.833 94 Q CB 0.101 28.900 28.738 0.102 0.000 0.896 94 Q HN 0.318 nan 8.270 nan 0.000 0.434 95 I N 1.151 121.803 120.570 0.138 0.000 2.335 95 I HA -0.291 3.878 4.170 -0.001 0.000 0.251 95 I C 2.439 178.650 176.117 0.156 0.000 1.129 95 I CA 1.273 62.644 61.300 0.117 0.000 1.402 95 I CB -0.293 37.743 38.000 0.060 0.000 1.069 95 I HN 0.288 nan 8.210 nan 0.000 0.424 96 E N 0.285 120.582 120.200 0.161 0.000 2.072 96 E HA -0.246 4.104 4.350 -0.001 0.000 0.191 96 E C 2.150 178.806 176.600 0.093 0.000 0.985 96 E CA 1.298 57.752 56.400 0.091 0.000 0.801 96 E CB -0.252 29.474 29.700 0.044 0.000 0.750 96 E HN 0.533 nan 8.360 nan 0.000 0.452 97 W N 0.290 121.687 121.300 0.162 0.000 2.409 97 W HA -0.082 4.577 4.660 -0.002 0.000 0.299 97 W C 2.169 178.833 176.519 0.241 0.000 1.203 97 W CA 0.049 57.514 57.345 0.200 0.000 1.298 97 W CB -0.161 29.378 29.460 0.133 0.000 1.127 97 W HN 0.184 nan 8.180 nan 0.000 0.528 98 L N 0.681 122.156 121.223 0.420 0.000 2.046 98 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 98 L C 2.146 179.204 176.870 0.313 0.000 1.077 98 L CA 1.764 56.821 54.840 0.361 0.000 0.747 98 L CB -1.629 40.573 42.059 0.239 0.000 0.896 98 L HN 0.159 nan 8.230 nan 0.000 0.432 99 N N -0.903 117.936 118.700 0.232 0.000 2.188 99 N HA -0.246 4.493 4.740 -0.001 0.000 0.184 99 N C 2.096 177.706 175.510 0.167 0.000 1.018 99 N CA 1.088 54.241 53.050 0.171 0.000 0.858 99 N CB -0.053 38.506 38.487 0.120 0.000 0.989 99 N HN 0.277 nan 8.380 nan 0.000 0.426 100 F N 2.099 122.064 119.950 0.025 0.000 2.102 100 F HA -0.071 4.455 4.527 -0.000 0.000 0.298 100 F C 2.153 177.962 175.800 0.014 0.000 1.105 100 F CA 1.106 59.084 58.000 -0.038 0.000 1.239 100 F CB -0.562 38.337 39.000 -0.167 0.000 0.991 100 F HN -0.028 nan 8.300 nan 0.000 0.474 101 L N -0.020 121.182 121.223 -0.035 0.000 2.017 101 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 101 L C 2.830 179.588 176.870 -0.187 0.000 1.073 101 L CA 1.267 55.968 54.840 -0.231 0.000 0.745 101 L CB -1.363 40.643 42.059 -0.088 0.000 0.894 101 L HN 0.259 nan 8.230 nan 0.000 0.432 102 A N 0.125 123.019 122.820 0.122 0.000 1.877 102 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 102 A C 2.511 180.116 177.584 0.036 0.000 1.186 102 A CA 2.208 54.384 52.037 0.232 0.000 0.620 102 A CB -0.568 18.610 19.000 0.297 0.000 0.822 102 A HN 0.528 nan 8.150 nan 0.000 0.443 103 S N -1.354 114.333 115.700 -0.021 0.000 2.441 103 S HA 0.028 4.497 4.470 -0.001 0.000 0.224 103 S C 1.562 176.095 174.600 -0.113 0.000 1.043 103 S CA 0.811 58.981 58.200 -0.050 0.000 0.948 103 S CB -0.111 63.081 63.200 -0.014 0.000 0.810 103 S HN 0.497 nan 8.310 nan 0.000 0.504 104 E N 1.041 121.085 120.200 -0.260 0.000 2.166 104 E HA 0.188 4.537 4.350 -0.001 0.000 0.192 104 E C 2.206 178.558 176.600 -0.413 0.000 0.967 104 E CA 0.660 56.848 56.400 -0.353 0.000 0.840 104 E CB -0.188 29.201 29.700 -0.519 0.000 0.795 104 E HN 0.438 nan 8.360 nan 0.000 0.470 105 V N 0.595 120.197 119.914 -0.520 0.000 2.403 105 V HA -0.117 4.002 4.120 -0.001 0.000 0.239 105 V C 2.381 178.441 176.094 -0.057 0.000 1.041 105 V CA 1.423 63.468 62.300 -0.425 0.000 1.051 105 V CB -0.648 30.830 31.823 -0.575 0.000 0.704 105 V HN 0.298 nan 8.190 nan 0.000 0.472 106 H N 0.509 119.506 119.070 -0.121 0.000 2.265 106 H HA -0.208 4.348 4.556 -0.001 0.000 0.295 106 H C 2.151 177.631 175.328 0.253 0.000 1.084 106 H CA 1.691 57.803 56.048 0.107 0.000 1.261 106 H CB 0.242 30.030 29.762 0.043 0.000 1.360 106 H HN 0.076 nan 8.280 nan 0.000 0.487 107 K N 0.354 120.890 120.400 0.228 0.000 2.362 107 K HA -0.026 4.293 4.320 -0.001 0.000 0.200 107 K C 2.113 178.796 176.600 0.138 0.000 1.046 107 K CA 0.807 57.186 56.287 0.154 0.000 0.952 107 K CB -0.683 31.831 32.500 0.024 0.000 0.753 107 K HN 0.537 nan 8.250 nan 0.000 0.466 108 G N -1.094 107.747 108.800 0.069 0.000 2.534 108 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 108 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 108 G C 1.261 176.147 174.900 -0.023 0.000 1.128 108 G CA 0.248 45.323 45.100 -0.041 0.000 0.784 108 G HN 0.243 nan 8.290 nan 0.000 0.542 109 Y N 1.226 121.592 120.300 0.110 0.000 2.314 109 Y HA 0.017 4.566 4.550 -0.001 0.000 0.294 109 Y C 3.119 178.947 175.900 -0.120 0.000 1.119 109 Y CA 0.895 59.013 58.100 0.030 0.000 1.179 109 Y CB -0.193 38.492 38.460 0.375 0.000 1.025 109 Y HN 0.149 nan 8.280 nan 0.000 0.541 110 S N 0.823 116.712 115.700 0.315 0.000 2.425 110 S HA -0.275 4.194 4.470 -0.001 0.000 0.256 110 S C -0.446 174.231 174.600 0.128 0.000 1.101 110 S CA 2.488 60.852 58.200 0.274 0.000 1.188 110 S CB -1.640 61.703 63.200 0.238 0.000 1.085 110 S HN 0.358 nan 8.310 nan 0.000 0.439 111 P HA -0.011 nan 4.420 nan 0.000 0.218 111 P C 1.129 178.416 177.300 -0.021 0.000 1.149 111 P CA 0.849 63.979 63.100 0.049 0.000 0.817 111 P CB -0.205 31.529 31.700 0.057 0.000 0.785 112 L N -3.066 118.054 121.223 -0.172 0.000 2.549 112 L HA -0.031 4.308 4.340 -0.001 0.000 0.229 112 L C 1.339 178.080 176.870 -0.215 0.000 1.158 112 L CA 0.823 55.518 54.840 -0.241 0.000 0.842 112 L CB -0.705 41.142 42.059 -0.352 0.000 0.952 112 L HN -0.068 nan 8.230 nan 0.000 0.452 113 F N -1.500 118.481 119.950 0.052 0.000 2.720 113 F HA 0.210 4.736 4.527 -0.001 0.000 0.301 113 F C 1.414 177.216 175.800 0.004 0.000 1.103 113 F CA -0.544 57.452 58.000 -0.006 0.000 1.291 113 F CB -0.109 38.852 39.000 -0.064 0.000 1.086 113 F HN -0.218 nan 8.300 nan 0.000 0.592 114 S N -0.471 115.336 115.700 0.178 0.000 2.562 114 S HA 0.199 4.669 4.470 -0.001 0.000 0.275 114 S C 1.380 176.035 174.600 0.091 0.000 1.281 114 S CA -0.141 58.133 58.200 0.122 0.000 1.045 114 S CB 1.575 64.839 63.200 0.107 0.000 0.962 114 S HN 0.089 nan 8.310 nan 0.000 0.503 115 S N 1.321 117.063 115.700 0.070 0.000 2.425 115 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 115 S C 1.169 175.799 174.600 0.049 0.000 1.024 115 S CA 0.811 59.044 58.200 0.054 0.000 0.951 115 S CB -0.200 63.024 63.200 0.041 0.000 0.796 115 S HN 0.861 nan 8.310 nan 0.000 0.498 116 D N 0.843 121.273 120.400 0.049 0.000 2.352 116 D HA 0.012 4.651 4.640 -0.001 0.000 0.232 116 D C -0.002 176.328 176.300 0.049 0.000 1.055 116 D CA 0.199 54.224 54.000 0.041 0.000 0.891 116 D CB -0.773 40.046 40.800 0.033 0.000 0.897 116 D HN 0.099 nan 8.370 nan 0.000 0.529 117 T N 2.727 117.323 114.554 0.070 0.000 2.737 117 T HA 0.295 4.644 4.350 -0.001 0.000 0.296 117 T C -2.389 172.369 174.700 0.096 0.000 0.922 117 T CA -1.229 60.932 62.100 0.101 0.000 1.079 117 T CB 1.134 70.077 68.868 0.125 0.000 0.892 117 T HN -0.012 nan 8.240 nan 0.000 0.514 118 P HA 0.020 nan 4.420 nan 0.000 0.258 118 P C 0.956 178.319 177.300 0.104 0.000 1.187 118 P CA 0.010 63.158 63.100 0.081 0.000 0.767 118 P CB 0.432 32.168 31.700 0.060 0.000 0.770 119 E N 2.211 122.452 120.200 0.069 0.000 2.339 119 E HA -0.248 4.101 4.350 -0.001 0.000 0.201 119 E C 1.142 177.779 176.600 0.061 0.000 1.015 119 E CA 1.332 57.766 56.400 0.057 0.000 0.841 119 E CB 0.081 29.805 29.700 0.040 0.000 0.754 119 E HN 0.304 nan 8.360 nan 0.000 0.508 120 S N -0.917 114.830 115.700 0.079 0.000 2.425 120 S HA -0.076 4.393 4.470 -0.001 0.000 0.225 120 S C 1.254 175.931 174.600 0.128 0.000 1.024 120 S CA 0.273 58.522 58.200 0.082 0.000 0.951 120 S CB -0.221 63.021 63.200 0.070 0.000 0.796 120 S HN 0.486 nan 8.310 nan 0.000 0.498 121 Y N 2.058 122.358 120.300 0.001 0.000 2.561 121 Y HA 0.219 4.768 4.550 -0.002 0.000 0.291 121 Y C 1.522 177.419 175.900 -0.005 0.000 1.141 121 Y CA 0.294 58.393 58.100 -0.002 0.000 1.303 121 Y CB -0.345 38.114 38.460 -0.001 0.000 1.015 121 Y HN 0.184 nan 8.280 nan 0.000 0.547 122 L N 1.110 122.326 121.223 -0.012 0.000 2.042 122 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 122 L C -0.197 176.601 176.870 -0.121 0.000 1.076 122 L CA 1.471 56.258 54.840 -0.090 0.000 0.749 122 L CB -1.778 40.268 42.059 -0.021 0.000 0.893 122 L HN 0.179 nan 8.230 nan 0.000 0.432 123 P HA -0.077 nan 4.420 nan 0.000 0.219 123 P C 1.850 179.090 177.300 -0.101 0.000 1.150 123 P CA 1.067 64.127 63.100 -0.065 0.000 0.814 123 P CB 0.079 31.763 31.700 -0.028 0.000 0.787 124 V N 0.340 120.168 119.914 -0.142 0.000 2.295 124 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 124 V C 2.825 178.762 176.094 -0.261 0.000 1.049 124 V CA 1.638 63.835 62.300 -0.173 0.000 1.024 124 V CB -1.265 30.459 31.823 -0.164 0.000 0.648 124 V HN -0.059 nan 8.190 nan 0.000 0.447 125 V N -0.385 119.276 119.914 -0.421 0.000 2.343 125 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 125 V C 2.469 178.433 176.094 -0.217 0.000 1.051 125 V CA 2.251 64.326 62.300 -0.376 0.000 1.036 125 V CB -0.638 30.932 31.823 -0.422 0.000 0.654 125 V HN 0.489 nan 8.190 nan 0.000 0.451 126 K N 0.160 120.456 120.400 -0.172 0.000 2.044 126 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 126 K C 2.088 178.640 176.600 -0.080 0.000 1.049 126 K CA 1.863 58.083 56.287 -0.111 0.000 0.927 126 K CB -0.243 32.213 32.500 -0.074 0.000 0.713 126 K HN 0.433 nan 8.250 nan 0.000 0.443 127 N N 0.644 119.299 118.700 -0.075 0.000 2.149 127 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 127 N C 1.579 177.062 175.510 -0.045 0.000 1.019 127 N CA 1.194 54.217 53.050 -0.044 0.000 0.857 127 N CB -0.100 38.363 38.487 -0.040 0.000 0.997 127 N HN 0.052 nan 8.380 nan 0.000 0.426 128 K N 1.239 121.592 120.400 -0.078 0.000 2.057 128 K HA 0.060 4.380 4.320 -0.001 0.000 0.207 128 K C 2.065 178.616 176.600 -0.083 0.000 1.049 128 K CA 0.456 56.697 56.287 -0.076 0.000 0.931 128 K CB -0.529 31.911 32.500 -0.100 0.000 0.714 128 K HN 0.126 nan 8.250 nan 0.000 0.440 129 L N 0.406 121.563 121.223 -0.111 0.000 2.056 129 L HA -0.203 4.136 4.340 -0.001 0.000 0.207 129 L C 2.325 179.201 176.870 0.009 0.000 1.078 129 L CA 1.414 56.172 54.840 -0.138 0.000 0.749 129 L CB -0.238 41.694 42.059 -0.211 0.000 0.901 129 L HN 0.229 nan 8.230 nan 0.000 0.433 130 K N -0.433 120.008 120.400 0.069 0.000 2.032 130 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 130 K C 2.091 178.783 176.600 0.153 0.000 1.048 130 K CA 1.905 58.288 56.287 0.159 0.000 0.927 130 K CB 0.016 32.565 32.500 0.081 0.000 0.712 130 K HN 0.275 nan 8.250 nan 0.000 0.441 131 S N 1.149 116.894 115.700 0.076 0.000 2.387 131 S HA -0.176 4.293 4.470 -0.001 0.000 0.230 131 S C 1.749 176.416 174.600 0.112 0.000 1.035 131 S CA 1.514 59.761 58.200 0.077 0.000 1.014 131 S CB -0.203 63.015 63.200 0.031 0.000 0.836 131 S HN 0.246 nan 8.310 nan 0.000 0.466 132 K N 0.706 121.139 120.400 0.055 0.000 2.057 132 K HA 0.067 4.386 4.320 -0.001 0.000 0.207 132 K C 1.601 178.256 176.600 0.092 0.000 1.049 132 K CA 1.195 57.524 56.287 0.070 0.000 0.931 132 K CB -0.407 31.974 32.500 -0.198 0.000 0.714 132 K HN 0.292 nan 8.250 nan 0.000 0.440 133 F N -0.265 119.766 119.950 0.136 0.000 2.259 133 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 133 F C 2.022 177.893 175.800 0.119 0.000 1.088 133 F CA 0.599 58.669 58.000 0.118 0.000 1.358 133 F CB -0.462 38.572 39.000 0.057 0.000 1.040 133 F HN -0.224 nan 8.300 nan 0.000 0.505 134 V N -0.802 119.280 119.914 0.280 0.000 2.407 134 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 134 V C 2.065 178.276 176.094 0.195 0.000 1.055 134 V CA 1.867 64.286 62.300 0.199 0.000 1.049 134 V CB -0.938 30.979 31.823 0.155 0.000 0.662 134 V HN 0.412 nan 8.190 nan 0.000 0.455 135 Y N 0.557 120.914 120.300 0.096 0.000 2.184 135 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 135 Y C 2.180 178.141 175.900 0.102 0.000 1.129 135 Y CA 1.360 59.498 58.100 0.064 0.000 1.144 135 Y CB -0.343 38.135 38.460 0.030 0.000 0.995 135 Y HN 0.191 nan 8.280 nan 0.000 0.513 136 I N 0.764 121.332 120.570 -0.004 0.000 2.264 136 I HA -0.347 3.822 4.170 -0.001 0.000 0.248 136 I C 2.440 178.494 176.117 -0.105 0.000 1.111 136 I CA 1.630 62.893 61.300 -0.062 0.000 1.382 136 I CB -0.575 37.516 38.000 0.151 0.000 1.060 136 I HN 0.303 nan 8.210 nan 0.000 0.418 137 N N 0.998 119.706 118.700 0.014 0.000 2.043 137 N HA -0.243 4.496 4.740 -0.001 0.000 0.193 137 N C 1.557 177.014 175.510 -0.088 0.000 1.037 137 N CA 1.842 54.905 53.050 0.022 0.000 0.851 137 N CB -0.321 38.230 38.487 0.107 0.000 1.027 137 N HN 0.246 nan 8.380 nan 0.000 0.422 138 D N 0.017 120.356 120.400 -0.100 0.000 2.106 138 D HA -0.129 4.511 4.640 -0.001 0.000 0.191 138 D C 2.057 178.231 176.300 -0.210 0.000 0.997 138 D CA 1.012 54.923 54.000 -0.147 0.000 0.834 138 D CB -0.387 40.374 40.800 -0.065 0.000 0.956 138 D HN 0.082 nan 8.370 nan 0.000 0.448 139 V N 1.170 120.922 119.914 -0.269 0.000 2.380 139 V HA -0.232 3.887 4.120 -0.001 0.000 0.251 139 V C 2.598 178.545 176.094 -0.245 0.000 1.063 139 V CA 1.153 63.297 62.300 -0.260 0.000 1.055 139 V CB -0.371 31.265 31.823 -0.311 0.000 0.657 139 V HN 0.241 nan 8.190 nan 0.000 0.455 140 L N 0.586 121.657 121.223 -0.254 0.000 2.179 140 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 140 L C 2.420 179.204 176.870 -0.144 0.000 1.096 140 L CA 1.413 56.126 54.840 -0.213 0.000 0.779 140 L CB -0.573 41.364 42.059 -0.203 0.000 0.922 140 L HN 0.541 nan 8.230 nan 0.000 0.443 141 S N -0.703 114.819 115.700 -0.296 0.000 2.653 141 S HA -0.070 4.399 4.470 -0.001 0.000 0.233 141 S C 1.308 175.795 174.600 -0.188 0.000 0.970 141 S CA 0.528 58.452 58.200 -0.460 0.000 0.947 141 S CB -0.178 62.395 63.200 -1.045 0.000 0.771 141 S HN 0.503 nan 8.310 nan 0.000 0.538 142 K N -0.053 120.269 120.400 -0.130 0.000 2.504 142 K HA 0.174 4.493 4.320 -0.001 0.000 0.203 142 K C 0.412 176.980 176.600 -0.054 0.000 1.350 142 K CA 0.052 56.291 56.287 -0.080 0.000 0.953 142 K CB 0.379 32.828 32.500 -0.084 0.000 1.243 142 K HN 0.564 nan 8.250 nan 0.000 0.534 143 Q N 0.333 120.090 119.800 -0.072 0.000 2.496 143 Q HA 0.421 4.760 4.340 -0.001 0.000 0.286 143 Q C 0.051 176.032 176.000 -0.032 0.000 1.103 143 Q CA -1.019 54.752 55.803 -0.053 0.000 0.813 143 Q CB 1.771 30.459 28.738 -0.082 0.000 1.444 143 Q HN -0.265 nan 8.270 nan 0.000 0.443 144 K N 0.118 120.524 120.400 0.010 0.000 1.967 144 K HA 0.037 4.356 4.320 -0.001 0.000 0.212 144 K C 0.572 177.234 176.600 0.103 0.000 1.044 144 K CA 1.071 57.402 56.287 0.074 0.000 0.942 144 K CB -0.071 32.483 32.500 0.090 0.000 0.726 144 K HN 0.615 nan 8.250 nan 0.000 0.440 145 C N 0.432 119.762 119.300 0.049 0.000 2.349 145 C HA 0.140 4.599 4.460 -0.001 0.000 0.361 145 C C 2.434 177.268 174.990 -0.259 0.000 1.189 145 C CA -0.988 58.050 59.018 0.033 0.000 2.155 145 C CB 1.163 28.915 27.740 0.020 0.000 2.336 145 C HN 0.421 nan 8.230 nan 0.000 0.540 146 V N -0.951 118.695 119.914 -0.446 0.000 2.392 146 V HA -0.150 3.969 4.120 -0.001 0.000 0.249 146 V C 1.205 176.768 176.094 -0.886 0.000 1.059 146 V CA 1.964 63.774 62.300 -0.816 0.000 1.051 146 V CB -1.170 30.045 31.823 -1.014 0.000 0.658 146 V HN 0.930 nan 8.190 nan 0.000 0.455 147 C N 1.610 120.560 119.300 -0.582 0.000 2.492 147 C HA 0.803 5.262 4.460 -0.001 0.000 0.317 147 C C 1.245 176.124 174.990 -0.184 0.000 1.347 147 C CA 0.099 58.885 59.018 -0.388 0.000 1.759 147 C CB -1.806 25.780 27.740 -0.258 0.000 2.127 147 C HN 1.091 nan 8.230 nan 0.000 0.579 148 G N 0.838 109.543 108.800 -0.158 0.000 2.240 148 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.199 148 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.199 148 G C -0.218 174.700 174.900 0.030 0.000 1.342 148 G CA 0.243 45.333 45.100 -0.018 0.000 1.145 148 G HN 0.071 nan 8.290 nan 0.000 0.477 149 D N -0.000 120.504 120.400 0.173 0.000 2.338 149 D HA 0.171 4.810 4.640 -0.001 0.000 0.224 149 D C 0.938 177.375 176.300 0.228 0.000 0.967 149 D CA 1.134 55.231 54.000 0.161 0.000 0.896 149 D CB -0.073 40.796 40.800 0.116 0.000 1.028 149 D HN 0.570 nan 8.370 nan 0.000 0.493 150 H N -0.675 118.413 119.070 0.029 0.000 2.505 150 H HA 0.195 4.750 4.556 -0.001 0.000 0.351 150 H C -0.484 174.897 175.328 0.088 0.000 1.151 150 H CA -1.069 55.018 56.048 0.066 0.000 1.339 150 H CB -0.386 29.409 29.762 0.056 0.000 1.483 150 H HN -0.108 nan 8.280 nan 0.000 0.558 151 F N 2.551 122.493 119.950 -0.014 0.000 2.578 151 F HA 0.242 4.768 4.527 -0.002 0.000 0.376 151 F C -0.061 175.651 175.800 -0.145 0.000 1.085 151 F CA 0.377 58.332 58.000 -0.075 0.000 1.260 151 F CB 0.345 39.311 39.000 -0.057 0.000 1.095 151 F HN 0.788 nan 8.300 nan 0.000 0.573 152 T N 2.556 116.715 114.554 -0.658 0.000 2.864 152 T HA 0.343 4.692 4.350 -0.001 0.000 0.289 152 T C 1.012 175.419 174.700 -0.489 0.000 1.082 152 T CA -0.306 61.534 62.100 -0.433 0.000 1.009 152 T CB 1.003 69.656 68.868 -0.358 0.000 1.234 152 T HN 0.663 nan 8.240 nan 0.000 0.526 153 V N -1.084 118.706 119.914 -0.206 0.000 2.546 153 V HA -0.045 4.075 4.120 -0.001 0.000 0.254 153 V C 2.524 178.561 176.094 -0.095 0.000 1.076 153 V CA 1.882 64.113 62.300 -0.114 0.000 1.087 153 V CB -1.831 29.966 31.823 -0.044 0.000 0.674 153 V HN 1.035 nan 8.190 nan 0.000 0.470 154 A N -0.082 122.673 122.820 -0.108 0.000 2.119 154 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 154 A C 1.952 179.518 177.584 -0.030 0.000 1.152 154 A CA 1.354 53.397 52.037 0.011 0.000 0.708 154 A CB -0.503 18.507 19.000 0.017 0.000 0.805 154 A HN 0.642 nan 8.150 nan 0.000 0.460 155 D N 0.059 120.302 120.400 -0.261 0.000 2.213 155 D HA 0.055 4.695 4.640 -0.001 0.000 0.205 155 D C 2.189 178.458 176.300 -0.052 0.000 0.961 155 D CA 1.074 54.943 54.000 -0.217 0.000 0.853 155 D CB -0.034 40.365 40.800 -0.668 0.000 0.967 155 D HN 0.438 nan 8.370 nan 0.000 0.496 156 A N 0.871 123.636 122.820 -0.092 0.000 1.873 156 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 156 A C 2.118 179.870 177.584 0.280 0.000 1.186 156 A CA 0.971 53.108 52.037 0.166 0.000 0.616 156 A CB -0.863 18.227 19.000 0.150 0.000 0.823 156 A HN 0.192 nan 8.150 nan 0.000 0.442 157 Y N 0.025 120.363 120.300 0.064 0.000 2.181 157 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 157 Y C 2.099 178.032 175.900 0.054 0.000 1.146 157 Y CA 1.359 59.490 58.100 0.052 0.000 1.164 157 Y CB -0.665 37.830 38.460 0.057 0.000 0.982 157 Y HN 0.266 nan 8.280 nan 0.000 0.515 158 L N -0.519 120.810 121.223 0.177 0.000 2.046 158 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 158 L C 2.241 179.218 176.870 0.178 0.000 1.077 158 L CA 1.728 56.645 54.840 0.129 0.000 0.747 158 L CB -1.390 40.794 42.059 0.209 0.000 0.896 158 L HN 0.196 nan 8.230 nan 0.000 0.432 159 F N 0.342 120.357 119.950 0.107 0.000 2.069 159 F HA -0.243 4.284 4.527 -0.001 0.000 0.298 159 F C 2.314 178.117 175.800 0.005 0.000 1.113 159 F CA 2.358 60.403 58.000 0.076 0.000 1.214 159 F CB -0.853 38.187 39.000 0.068 0.000 0.978 159 F HN 0.122 nan 8.300 nan 0.000 0.474 160 T N 1.654 116.236 114.554 0.047 0.000 2.665 160 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 160 T C 2.128 176.489 174.700 -0.565 0.000 1.035 160 T CA 1.965 63.972 62.100 -0.155 0.000 1.151 160 T CB -0.702 68.170 68.868 0.006 0.000 0.862 160 T HN 0.275 nan 8.240 nan 0.000 0.438 161 L N 1.166 122.055 121.223 -0.556 0.000 2.201 161 L HA -0.053 4.286 4.340 -0.001 0.000 0.212 161 L C 2.551 179.231 176.870 -0.318 0.000 1.105 161 L CA 0.915 55.303 54.840 -0.754 0.000 0.775 161 L CB -0.524 41.280 42.059 -0.425 0.000 0.913 161 L HN 0.271 nan 8.230 nan 0.000 0.440 162 S N -1.342 114.258 115.700 -0.167 0.000 2.527 162 S HA -0.044 4.426 4.470 -0.001 0.000 0.222 162 S C 1.768 176.266 174.600 -0.170 0.000 0.985 162 S CA 0.196 58.325 58.200 -0.118 0.000 0.921 162 S CB 0.017 63.138 63.200 -0.131 0.000 0.772 162 S HN 0.365 nan 8.310 nan 0.000 0.529 163 Q N 0.176 119.814 119.800 -0.271 0.000 2.297 163 Q HA 0.023 4.362 4.340 -0.001 0.000 0.204 163 Q C 1.109 177.247 176.000 0.230 0.000 0.962 163 Q CA 0.806 56.545 55.803 -0.107 0.000 0.879 163 Q CB -0.269 28.380 28.738 -0.149 0.000 0.947 163 Q HN 0.698 nan 8.270 nan 0.000 0.462 164 W N 0.534 121.788 121.300 -0.077 0.000 2.584 164 W HA 0.227 4.888 4.660 0.003 0.000 0.264 164 W C 2.184 178.821 176.519 0.196 0.000 1.264 164 W CA -0.041 57.281 57.345 -0.040 0.000 1.306 164 W CB -1.127 28.087 29.460 -0.410 0.000 1.110 164 W HN 0.116 nan 8.180 nan 0.000 0.606 165 A N 1.674 124.724 122.820 0.383 0.000 1.881 165 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 165 A C 0.100 177.816 177.584 0.220 0.000 1.215 165 A CA 2.482 54.696 52.037 0.295 0.000 0.648 165 A CB -2.039 16.980 19.000 0.033 0.000 0.832 165 A HN 0.138 nan 8.150 nan 0.000 0.455 166 P HA -0.152 nan 4.420 nan 0.000 0.215 166 P C 0.638 177.951 177.300 0.022 0.000 1.157 166 P CA 1.731 64.842 63.100 0.018 0.000 0.868 166 P CB -0.360 31.273 31.700 -0.112 0.000 0.788 167 H N -1.480 117.657 119.070 0.112 0.000 2.543 167 H HA -0.025 4.529 4.556 -0.003 0.000 0.286 167 H C 1.236 176.650 175.328 0.144 0.000 1.037 167 H CA 1.071 57.186 56.048 0.111 0.000 1.250 167 H CB -0.817 29.004 29.762 0.099 0.000 1.373 167 H HN 0.116 nan 8.280 nan 0.000 0.580 168 V N -4.178 115.897 119.914 0.269 0.000 3.477 168 V HA 0.610 4.730 4.120 -0.001 0.000 0.297 168 V C 1.212 177.370 176.094 0.107 0.000 1.433 168 V CA -0.100 62.310 62.300 0.183 0.000 1.052 168 V CB -0.283 31.652 31.823 0.187 0.000 0.895 168 V HN 0.338 nan 8.190 nan 0.000 0.438 169 A N 0.503 123.377 122.820 0.091 0.000 2.876 169 A HA -0.149 4.171 4.320 -0.001 0.000 0.287 169 A C -0.391 177.216 177.584 0.039 0.000 1.455 169 A CA 0.957 53.022 52.037 0.046 0.000 0.744 169 A CB -1.938 17.081 19.000 0.032 0.000 1.041 169 A HN 0.975 nan 8.150 nan 0.000 0.500 170 L N 0.890 122.145 121.223 0.053 0.000 2.295 170 L HA 0.634 4.973 4.340 -0.001 0.000 0.281 170 L C -0.209 176.655 176.870 -0.010 0.000 1.018 170 L CA -0.363 54.493 54.840 0.026 0.000 0.841 170 L CB 1.337 43.427 42.059 0.052 0.000 1.218 170 L HN 0.368 nan 8.230 nan 0.000 0.424 171 D N 4.727 125.118 120.400 -0.014 0.000 2.352 171 D HA 0.203 4.842 4.640 -0.001 0.000 0.245 171 D C 0.313 176.590 176.300 -0.039 0.000 1.224 171 D CA 0.186 54.172 54.000 -0.024 0.000 0.879 171 D CB 0.697 41.491 40.800 -0.010 0.000 1.057 171 D HN 0.586 nan 8.370 nan 0.000 0.491 172 L N 3.066 124.245 121.223 -0.073 0.000 3.014 172 L HA 0.086 4.425 4.340 -0.001 0.000 0.263 172 L C 2.187 179.030 176.870 -0.044 0.000 1.207 172 L CA -0.075 54.712 54.840 -0.088 0.000 1.017 172 L CB 0.115 42.036 42.059 -0.230 0.000 1.360 172 L HN 0.388 nan 8.230 nan 0.000 0.560 173 T N -3.090 111.447 114.554 -0.028 0.000 2.759 173 T HA -0.215 4.135 4.350 -0.001 0.000 0.269 173 T C 1.352 176.050 174.700 -0.002 0.000 1.042 173 T CA 1.600 63.692 62.100 -0.014 0.000 1.140 173 T CB -0.288 68.574 68.868 -0.011 0.000 0.864 173 T HN 0.421 nan 8.240 nan 0.000 0.455 174 D N 2.116 122.519 120.400 0.005 0.000 2.178 174 D HA -0.062 4.577 4.640 -0.001 0.000 0.201 174 D C 1.077 177.394 176.300 0.028 0.000 0.980 174 D CA 0.480 54.489 54.000 0.016 0.000 0.842 174 D CB -0.491 40.324 40.800 0.024 0.000 0.948 174 D HN 0.430 nan 8.370 nan 0.000 0.472 175 L N 2.559 123.805 121.223 0.039 0.000 2.449 175 L HA 0.033 4.373 4.340 -0.001 0.000 0.266 175 L C 1.358 178.260 176.870 0.053 0.000 1.321 175 L CA -0.402 54.483 54.840 0.073 0.000 1.194 175 L CB -0.390 41.721 42.059 0.087 0.000 1.384 175 L HN -0.100 nan 8.230 nan 0.000 0.438 176 S N 0.072 115.773 115.700 0.001 0.000 2.365 176 S HA -0.232 4.237 4.470 -0.001 0.000 0.225 176 S C 1.630 176.146 174.600 -0.140 0.000 1.039 176 S CA 1.639 59.772 58.200 -0.112 0.000 1.033 176 S CB -0.364 62.691 63.200 -0.241 0.000 0.887 176 S HN 0.702 nan 8.310 nan 0.000 0.447 177 H N 0.747 119.840 119.070 0.037 0.000 2.457 177 H HA 0.129 4.684 4.556 -0.001 0.000 0.294 177 H C 2.011 177.377 175.328 0.064 0.000 1.064 177 H CA 1.047 57.117 56.048 0.037 0.000 1.330 177 H CB -0.271 29.492 29.762 0.002 0.000 1.395 177 H HN 0.252 nan 8.280 nan 0.000 0.541 178 L N 0.233 121.558 121.223 0.170 0.000 2.049 178 L HA -0.117 4.222 4.340 -0.001 0.000 0.203 178 L C 1.978 178.989 176.870 0.234 0.000 1.074 178 L CA 1.446 56.390 54.840 0.173 0.000 0.749 178 L CB -0.359 41.783 42.059 0.139 0.000 0.907 178 L HN 0.094 nan 8.230 nan 0.000 0.439 179 Q N 0.362 120.242 119.800 0.133 0.000 2.014 179 Q HA -0.241 4.098 4.340 -0.001 0.000 0.207 179 Q C 1.979 178.050 176.000 0.118 0.000 0.993 179 Q CA 2.180 58.044 55.803 0.102 0.000 0.850 179 Q CB -0.867 27.897 28.738 0.043 0.000 0.916 179 Q HN 0.585 nan 8.270 nan 0.000 0.417 180 D N -0.386 120.072 120.400 0.095 0.000 2.190 180 D HA -0.176 4.463 4.640 -0.001 0.000 0.200 180 D C 1.771 178.154 176.300 0.139 0.000 0.992 180 D CA 1.053 55.104 54.000 0.086 0.000 0.854 180 D CB -0.481 40.351 40.800 0.053 0.000 0.936 180 D HN 0.389 nan 8.370 nan 0.000 0.462 181 Y N 0.982 121.320 120.300 0.063 0.000 2.220 181 Y HA -0.038 4.511 4.550 -0.001 0.000 0.291 181 Y C 2.107 178.080 175.900 0.121 0.000 1.129 181 Y CA 1.037 59.185 58.100 0.079 0.000 1.161 181 Y CB -0.328 38.176 38.460 0.074 0.000 0.997 181 Y HN -0.109 nan 8.280 nan 0.000 0.522 182 L N 0.082 121.409 121.223 0.174 0.000 2.017 182 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 182 L C 2.830 179.779 176.870 0.131 0.000 1.073 182 L CA 1.278 56.216 54.840 0.165 0.000 0.745 182 L CB -0.977 41.212 42.059 0.216 0.000 0.894 182 L HN 0.406 nan 8.230 nan 0.000 0.432 183 A N -0.310 122.568 122.820 0.095 0.000 1.940 183 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 183 A C 2.374 179.962 177.584 0.006 0.000 1.176 183 A CA 1.649 53.724 52.037 0.064 0.000 0.631 183 A CB -0.579 18.449 19.000 0.048 0.000 0.814 183 A HN 0.316 nan 8.150 nan 0.000 0.446 184 R N -0.663 119.820 120.500 -0.029 0.000 2.237 184 R HA -0.030 4.310 4.340 -0.001 0.000 0.219 184 R C 1.413 177.627 176.300 -0.143 0.000 1.080 184 R CA 0.998 57.056 56.100 -0.070 0.000 0.995 184 R CB -0.117 30.155 30.300 -0.046 0.000 0.875 184 R HN 0.540 nan 8.270 nan 0.000 0.462 185 I N -0.839 119.609 120.570 -0.204 0.000 2.867 185 I HA 0.021 4.191 4.170 -0.001 0.000 0.265 185 I C 2.192 178.061 176.117 -0.414 0.000 1.162 185 I CA 0.585 61.688 61.300 -0.328 0.000 1.471 185 I CB -1.223 36.523 38.000 -0.423 0.000 1.123 185 I HN 0.016 nan 8.210 nan 0.000 0.440 186 A N 0.815 123.494 122.820 -0.235 0.000 2.125 186 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 186 A C 2.102 179.645 177.584 -0.067 0.000 1.156 186 A CA 1.137 53.111 52.037 -0.105 0.000 0.671 186 A CB -0.311 18.793 19.000 0.174 0.000 0.794 186 A HN 0.417 nan 8.150 nan 0.000 0.459 187 Q N -0.075 119.659 119.800 -0.110 0.000 2.302 187 Q HA 0.061 4.401 4.340 -0.001 0.000 0.202 187 Q C 0.439 176.345 176.000 -0.156 0.000 0.936 187 Q CA 0.209 55.944 55.803 -0.113 0.000 0.886 187 Q CB -0.174 28.504 28.738 -0.099 0.000 0.986 187 Q HN 0.620 nan 8.270 nan 0.000 0.487 188 R N 2.646 123.018 120.500 -0.213 0.000 2.537 188 R HA -0.056 4.284 4.340 -0.001 0.000 0.281 188 R C -1.383 174.799 176.300 -0.195 0.000 0.988 188 R CA -0.715 55.230 56.100 -0.258 0.000 1.077 188 R CB 0.052 30.101 30.300 -0.419 0.000 0.932 188 R HN 0.052 nan 8.270 nan 0.000 0.409 189 P HA -0.271 nan 4.420 nan 0.000 0.211 189 P C 0.098 177.347 177.300 -0.085 0.000 1.181 189 P CA 1.667 64.700 63.100 -0.111 0.000 0.929 189 P CB -0.086 31.548 31.700 -0.111 0.000 0.789 190 N N -0.497 118.120 118.700 -0.137 0.000 2.519 190 N HA -0.064 4.675 4.740 -0.001 0.000 0.186 190 N C 1.752 177.164 175.510 -0.164 0.000 1.062 190 N CA 0.725 53.693 53.050 -0.136 0.000 0.910 190 N CB -0.351 38.045 38.487 -0.152 0.000 0.958 190 N HN 0.123 nan 8.380 nan 0.000 0.445 191 V N 1.094 120.894 119.914 -0.191 0.000 2.331 191 V HA -0.160 3.959 4.120 -0.001 0.000 0.242 191 V C 2.403 178.431 176.094 -0.110 0.000 1.034 191 V CA 1.205 63.378 62.300 -0.211 0.000 1.027 191 V CB -0.664 30.940 31.823 -0.364 0.000 0.667 191 V HN 0.412 nan 8.190 nan 0.000 0.457 192 H N 0.344 119.322 119.070 -0.153 0.000 2.353 192 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 192 H C 2.577 177.869 175.328 -0.060 0.000 1.090 192 H CA 2.101 58.101 56.048 -0.080 0.000 1.327 192 H CB 0.031 29.746 29.762 -0.077 0.000 1.383 192 H HN 0.494 nan 8.280 nan 0.000 0.508 193 S N 0.281 115.989 115.700 0.013 0.000 2.356 193 S HA -0.113 4.356 4.470 -0.001 0.000 0.223 193 S C 2.476 177.015 174.600 -0.102 0.000 1.032 193 S CA 1.427 59.609 58.200 -0.030 0.000 1.005 193 S CB -0.588 62.603 63.200 -0.015 0.000 0.867 193 S HN 0.531 nan 8.310 nan 0.000 0.449 194 A N 1.063 123.777 122.820 -0.177 0.000 1.969 194 A HA 0.174 4.493 4.320 -0.001 0.000 0.218 194 A C 2.318 179.836 177.584 -0.110 0.000 1.169 194 A CA 1.244 53.077 52.037 -0.341 0.000 0.635 194 A CB -0.756 17.883 19.000 -0.603 0.000 0.810 194 A HN 0.585 nan 8.150 nan 0.000 0.445 195 L N -0.741 120.439 121.223 -0.072 0.000 2.056 195 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 195 L C 2.518 179.370 176.870 -0.029 0.000 1.078 195 L CA 0.902 55.741 54.840 -0.002 0.000 0.749 195 L CB -0.208 41.841 42.059 -0.016 0.000 0.901 195 L HN 0.258 nan 8.230 nan 0.000 0.433 196 V N -0.768 119.074 119.914 -0.121 0.000 2.270 196 V HA -0.295 3.824 4.120 -0.001 0.000 0.245 196 V C 2.436 178.528 176.094 -0.004 0.000 1.043 196 V CA 2.346 64.588 62.300 -0.097 0.000 1.014 196 V CB -0.895 30.845 31.823 -0.137 0.000 0.645 196 V HN 0.496 nan 8.190 nan 0.000 0.447 197 T N -0.584 113.984 114.554 0.024 0.000 2.869 197 T HA -0.230 4.119 4.350 -0.001 0.000 0.270 197 T C 1.535 176.300 174.700 0.110 0.000 1.082 197 T CA 1.437 63.582 62.100 0.075 0.000 1.123 197 T CB -0.246 68.700 68.868 0.130 0.000 0.856 197 T HN 0.568 nan 8.240 nan 0.000 0.499 198 E N -0.221 120.058 120.200 0.131 0.000 2.474 198 E HA 0.274 4.624 4.350 -0.001 0.000 0.195 198 E C 1.308 177.981 176.600 0.123 0.000 1.039 198 E CA 0.065 56.561 56.400 0.160 0.000 0.881 198 E CB 0.287 30.109 29.700 0.204 0.000 0.970 198 E HN 0.530 nan 8.360 nan 0.000 0.486 199 G N 1.319 110.165 108.800 0.078 0.000 2.130 199 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 199 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 199 G C -0.090 174.840 174.900 0.050 0.000 0.999 199 G CA -0.090 45.044 45.100 0.057 0.000 0.686 199 G HN 0.140 nan 8.290 nan 0.000 0.515 200 L N -0.148 121.103 121.223 0.047 0.000 2.370 200 L HA 0.857 5.197 4.340 -0.001 0.000 0.266 200 L C 0.932 177.807 176.870 0.007 0.000 1.002 200 L CA -1.256 53.613 54.840 0.048 0.000 0.818 200 L CB 1.696 43.804 42.059 0.083 0.000 1.325 200 L HN 0.284 nan 8.230 nan 0.000 0.418 201 I N 0.000 120.579 120.570 0.014 0.000 2.984 201 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 201 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 201 I CB 0.000 37.922 38.000 -0.130 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494