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 2pmt_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 0.000 176.357 176.300 0.095 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.694 32.600 0.156 0.000 1.302 2 K N 3.517 123.936 120.400 0.033 0.000 2.221 2 K HA 0.730 5.051 4.320 0.001 0.000 0.258 2 K C -1.883 174.659 176.600 -0.096 0.000 0.944 2 K CA -0.755 55.493 56.287 -0.066 0.000 0.823 2 K CB 1.762 34.142 32.500 -0.199 0.000 1.113 2 K HN 0.680 nan 8.250 nan 0.000 0.431 3 L N 4.778 125.944 121.223 -0.095 0.000 2.305 3 L HA 0.371 4.712 4.340 0.001 0.000 0.284 3 L C -1.677 175.151 176.870 -0.069 0.000 1.013 3 L CA -0.373 54.444 54.840 -0.038 0.000 0.819 3 L CB 0.685 42.737 42.059 -0.011 0.000 1.227 3 L HN 0.527 nan 8.230 nan 0.000 0.417 4 Y N 6.185 126.576 120.300 0.152 0.000 2.365 4 Y HA 0.439 4.990 4.550 0.001 0.000 0.340 4 Y C -0.258 175.719 175.900 0.128 0.000 1.016 4 Y CA 0.202 58.371 58.100 0.116 0.000 1.196 4 Y CB 0.445 38.977 38.460 0.120 0.000 1.167 4 Y HN 0.626 nan 8.280 nan 0.000 0.509 5 Y N -0.551 119.761 120.300 0.019 0.000 2.669 5 Y HA 0.867 5.418 4.550 0.001 0.000 0.335 5 Y C -1.231 174.638 175.900 -0.053 0.000 1.116 5 Y CA -1.769 56.322 58.100 -0.015 0.000 1.081 5 Y CB 1.383 39.815 38.460 -0.048 0.000 1.297 5 Y HN 0.323 nan 8.280 nan 0.000 0.484 6 T N 3.211 117.617 114.554 -0.247 0.000 2.928 6 T HA 0.417 4.768 4.350 0.001 0.000 0.296 6 T C -3.091 171.594 174.700 -0.025 0.000 1.000 6 T CA -1.481 60.426 62.100 -0.321 0.000 0.989 6 T CB 1.664 70.412 68.868 -0.200 0.000 1.005 6 T HN 0.436 nan 8.240 nan 0.000 0.442 7 P HA 0.158 nan 4.420 nan 0.000 0.260 7 P C 1.092 178.455 177.300 0.105 0.000 1.172 7 P CA 1.078 64.281 63.100 0.172 0.000 0.760 7 P CB 0.107 31.872 31.700 0.108 0.000 0.773 8 G N 1.807 110.711 108.800 0.173 0.000 2.189 8 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 8 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 8 G C 0.729 175.753 174.900 0.207 0.000 0.975 8 G CA 0.449 45.644 45.100 0.158 0.000 0.644 8 G HN 0.682 nan 8.290 nan 0.000 0.537 9 S N -1.139 114.659 115.700 0.163 0.000 2.625 9 S HA 0.342 4.812 4.470 0.001 0.000 0.262 9 S C 2.323 177.143 174.600 0.367 0.000 1.223 9 S CA 0.432 58.731 58.200 0.166 0.000 0.993 9 S CB 0.188 63.415 63.200 0.045 0.000 1.051 9 S HN 1.171 nan 8.310 nan 0.000 0.562 10 C N 1.108 120.653 119.300 0.407 0.000 2.466 10 C HA 0.115 4.575 4.460 0.001 0.000 0.283 10 C C 2.263 177.397 174.990 0.240 0.000 1.472 10 C CA 0.249 59.479 59.018 0.352 0.000 1.765 10 C CB -2.234 25.714 27.740 0.346 0.000 1.724 10 C HN 0.728 nan 8.230 nan 0.000 0.560 11 S N 0.766 116.603 115.700 0.229 0.000 2.607 11 S HA 0.014 4.485 4.470 0.001 0.000 0.224 11 S C 1.412 176.140 174.600 0.213 0.000 0.969 11 S CA 0.552 58.874 58.200 0.204 0.000 0.927 11 S CB -0.548 62.790 63.200 0.230 0.000 0.772 11 S HN 0.573 nan 8.310 nan 0.000 0.533 12 L N 1.914 123.279 121.223 0.237 0.000 2.217 12 L HA 0.128 4.469 4.340 0.001 0.000 0.211 12 L C 2.418 179.404 176.870 0.194 0.000 1.107 12 L CA 1.469 56.456 54.840 0.246 0.000 0.783 12 L CB -1.004 41.200 42.059 0.242 0.000 0.919 12 L HN 0.398 nan 8.230 nan 0.000 0.442 13 S N 0.061 115.858 115.700 0.162 0.000 2.343 13 S HA -0.041 4.430 4.470 0.001 0.000 0.219 13 S C -0.350 174.288 174.600 0.063 0.000 1.033 13 S CA 1.658 59.928 58.200 0.116 0.000 1.014 13 S CB -1.116 62.113 63.200 0.048 0.000 0.915 13 S HN 0.387 nan 8.310 nan 0.000 0.435 14 P HA -0.028 nan 4.420 nan 0.000 0.223 14 P C 1.111 178.414 177.300 0.005 0.000 1.151 14 P CA 1.072 64.178 63.100 0.010 0.000 0.787 14 P CB -0.260 31.449 31.700 0.015 0.000 0.788 15 H N -0.369 118.652 119.070 -0.082 0.000 2.326 15 H HA -0.030 4.527 4.556 0.001 0.000 0.301 15 H C 1.914 177.152 175.328 -0.150 0.000 1.081 15 H CA 0.907 56.863 56.048 -0.152 0.000 1.334 15 H CB -0.219 29.492 29.762 -0.086 0.000 1.385 15 H HN -0.018 nan 8.280 nan 0.000 0.504 16 I N 0.219 120.775 120.570 -0.023 0.000 2.179 16 I HA -0.271 3.899 4.170 0.001 0.000 0.242 16 I C 2.431 178.529 176.117 -0.032 0.000 1.088 16 I CA 0.905 62.164 61.300 -0.068 0.000 1.357 16 I CB -0.081 37.936 38.000 0.029 0.000 1.051 16 I HN 0.171 nan 8.210 nan 0.000 0.409 17 V N 0.854 120.767 119.914 -0.001 0.000 2.343 17 V HA -0.281 3.840 4.120 0.001 0.000 0.247 17 V C 2.366 178.409 176.094 -0.086 0.000 1.051 17 V CA 1.640 63.940 62.300 -0.001 0.000 1.036 17 V CB -0.476 31.345 31.823 -0.003 0.000 0.654 17 V HN 0.369 nan 8.190 nan 0.000 0.451 18 L N -0.563 120.534 121.223 -0.210 0.000 2.083 18 L HA -0.180 4.161 4.340 0.001 0.000 0.209 18 L C 2.811 179.496 176.870 -0.309 0.000 1.083 18 L CA 1.678 56.270 54.840 -0.414 0.000 0.752 18 L CB -0.465 40.996 42.059 -0.996 0.000 0.899 18 L HN 0.268 nan 8.230 nan 0.000 0.433 19 R N -0.611 119.767 120.500 -0.204 0.000 2.090 19 R HA -0.082 4.258 4.340 0.001 0.000 0.228 19 R C 1.979 178.268 176.300 -0.019 0.000 1.110 19 R CA 0.727 56.814 56.100 -0.021 0.000 0.973 19 R CB -0.216 30.075 30.300 -0.014 0.000 0.869 19 R HN 0.359 nan 8.270 nan 0.000 0.440 20 E N 0.347 120.526 120.200 -0.035 0.000 2.268 20 E HA -0.101 4.249 4.350 0.001 0.000 0.195 20 E C 1.780 178.382 176.600 0.004 0.000 0.995 20 E CA 1.636 58.028 56.400 -0.014 0.000 0.836 20 E CB 0.051 29.779 29.700 0.048 0.000 0.763 20 E HN 0.450 nan 8.360 nan 0.000 0.491 21 T N -3.347 111.204 114.554 -0.005 0.000 3.057 21 T HA 0.232 4.582 4.350 0.001 0.000 0.254 21 T C 1.522 176.227 174.700 0.009 0.000 1.094 21 T CA 0.617 62.715 62.100 -0.003 0.000 1.088 21 T CB 0.342 69.196 68.868 -0.023 0.000 0.934 21 T HN 0.181 nan 8.240 nan 0.000 0.497 22 G N 1.510 110.327 108.800 0.027 0.000 2.198 22 G HA2 -0.217 3.743 3.960 0.001 0.000 0.260 22 G HA3 -0.217 3.743 3.960 0.001 0.000 0.260 22 G C -0.072 174.878 174.900 0.083 0.000 1.025 22 G CA 0.322 45.457 45.100 0.058 0.000 0.769 22 G HN 0.638 nan 8.290 nan 0.000 0.507 23 L N -0.135 121.147 121.223 0.098 0.000 2.456 23 L HA 0.445 4.786 4.340 0.001 0.000 0.257 23 L C 0.675 177.694 176.870 0.248 0.000 1.162 23 L CA -0.740 54.174 54.840 0.123 0.000 0.808 23 L CB 0.585 42.691 42.059 0.078 0.000 1.136 23 L HN 0.170 nan 8.230 nan 0.000 0.466 24 D N 1.468 121.977 120.400 0.181 0.000 2.339 24 D HA 0.324 4.964 4.640 0.001 0.000 0.241 24 D C -0.948 175.487 176.300 0.224 0.000 1.183 24 D CA -0.039 54.049 54.000 0.147 0.000 0.859 24 D CB 0.230 41.069 40.800 0.066 0.000 1.067 24 D HN 0.234 nan 8.370 nan 0.000 0.484 25 F N 0.709 120.658 119.950 -0.002 0.000 2.664 25 F HA 0.730 5.258 4.527 0.001 0.000 0.317 25 F C -1.132 174.647 175.800 -0.036 0.000 1.108 25 F CA -1.208 56.784 58.000 -0.014 0.000 0.957 25 F CB 0.850 39.846 39.000 -0.008 0.000 1.365 25 F HN 0.144 nan 8.300 nan 0.000 0.475 26 S N 1.563 117.222 115.700 -0.069 0.000 2.570 26 S HA 0.887 5.357 4.470 0.001 0.000 0.286 26 S C -0.905 173.669 174.600 -0.045 0.000 1.099 26 S CA -0.737 57.356 58.200 -0.179 0.000 0.913 26 S CB 1.841 64.970 63.200 -0.119 0.000 1.085 26 S HN 1.133 nan 8.310 nan 0.000 0.480 27 I N -1.441 119.069 120.570 -0.099 0.000 2.646 27 I HA 0.839 5.010 4.170 0.001 0.000 0.299 27 I C -0.802 175.328 176.117 0.022 0.000 1.036 27 I CA -0.791 60.467 61.300 -0.071 0.000 1.074 27 I CB 2.040 39.860 38.000 -0.300 0.000 1.258 27 I HN 0.861 nan 8.210 nan 0.000 0.430 28 E N 4.478 124.733 120.200 0.091 0.000 2.265 28 E HA 0.338 4.689 4.350 0.001 0.000 0.262 28 E C -1.037 175.605 176.600 0.069 0.000 0.889 28 E CA -0.792 55.650 56.400 0.070 0.000 0.789 28 E CB 1.775 31.429 29.700 -0.076 0.000 1.221 28 E HN 0.676 nan 8.360 nan 0.000 0.414 29 R N 4.869 125.318 120.500 -0.086 0.000 2.537 29 R HA 0.168 4.509 4.340 0.001 0.000 0.280 29 R C -0.402 175.705 176.300 -0.322 0.000 1.058 29 R CA -0.009 55.786 56.100 -0.508 0.000 1.057 29 R CB 0.434 30.499 30.300 -0.391 0.000 0.973 29 R HN 0.500 nan 8.270 nan 0.000 0.438 30 I N 3.080 123.392 120.570 -0.430 0.000 2.493 30 I HA 0.139 4.309 4.170 0.001 0.000 0.298 30 I C -0.303 175.613 176.117 -0.334 0.000 0.998 30 I CA -0.677 60.374 61.300 -0.415 0.000 1.137 30 I CB 1.693 39.270 38.000 -0.704 0.000 1.310 30 I HN 0.611 nan 8.210 nan 0.000 0.445 31 D N 5.660 125.910 120.400 -0.250 0.000 2.412 31 D HA 0.164 4.805 4.640 0.001 0.000 0.224 31 D C 0.735 176.948 176.300 -0.145 0.000 1.093 31 D CA -0.441 53.457 54.000 -0.170 0.000 0.850 31 D CB 1.151 41.883 40.800 -0.112 0.000 1.046 31 D HN 0.141 nan 8.370 nan 0.000 0.507 32 L N 3.881 125.021 121.223 -0.139 0.000 2.362 32 L HA 0.037 4.377 4.340 0.001 0.000 0.219 32 L C 2.286 179.128 176.870 -0.048 0.000 1.134 32 L CA 1.028 55.815 54.840 -0.088 0.000 0.807 32 L CB -0.676 41.324 42.059 -0.098 0.000 0.927 32 L HN 0.437 nan 8.230 nan 0.000 0.447 33 R N -0.824 119.644 120.500 -0.053 0.000 2.055 33 R HA -0.077 4.263 4.340 0.001 0.000 0.226 33 R C 2.029 178.318 176.300 -0.019 0.000 1.135 33 R CA 1.697 57.778 56.100 -0.033 0.000 0.959 33 R CB -0.136 30.142 30.300 -0.037 0.000 0.854 33 R HN 0.476 nan 8.270 nan 0.000 0.431 34 T N -1.358 113.183 114.554 -0.023 0.000 3.081 34 T HA 0.099 4.450 4.350 0.001 0.000 0.250 34 T C 0.227 174.932 174.700 0.008 0.000 1.100 34 T CA -0.143 61.951 62.100 -0.009 0.000 1.038 34 T CB 0.259 69.118 68.868 -0.015 0.000 0.962 34 T HN 0.045 nan 8.240 nan 0.000 0.516 35 K N 1.196 121.604 120.400 0.013 0.000 3.148 35 K HA -0.114 4.206 4.320 0.001 0.000 0.267 35 K C -0.639 176.012 176.600 0.085 0.000 0.996 35 K CA 0.795 57.130 56.287 0.079 0.000 0.737 35 K CB -1.631 30.935 32.500 0.110 0.000 1.308 35 K HN 0.566 nan 8.250 nan 0.000 0.470 36 K N 0.394 120.798 120.400 0.006 0.000 2.375 36 K HA 0.315 4.635 4.320 0.001 0.000 0.249 36 K C 0.655 177.226 176.600 -0.050 0.000 0.942 36 K CA -0.530 55.762 56.287 0.009 0.000 0.806 36 K CB 2.022 34.522 32.500 0.000 0.000 1.227 36 K HN 0.265 nan 8.250 nan 0.000 0.430 37 T N -2.199 112.349 114.554 -0.011 0.000 2.788 37 T HA 0.029 4.380 4.350 0.001 0.000 0.287 37 T C 1.262 175.952 174.700 -0.016 0.000 1.007 37 T CA -0.312 61.778 62.100 -0.016 0.000 1.005 37 T CB 0.739 69.669 68.868 0.102 0.000 1.012 37 T HN 0.726 nan 8.240 nan 0.000 0.530 38 E N 0.150 120.338 120.200 -0.020 0.000 2.409 38 E HA -0.105 4.246 4.350 0.001 0.000 0.198 38 E C 1.558 178.161 176.600 0.005 0.000 1.024 38 E CA 1.011 57.398 56.400 -0.022 0.000 0.861 38 E CB -0.185 29.497 29.700 -0.030 0.000 0.788 38 E HN 0.655 nan 8.360 nan 0.000 0.521 39 S N -0.576 115.141 115.700 0.028 0.000 2.597 39 S HA 0.335 4.806 4.470 0.001 0.000 0.224 39 S C 1.449 176.067 174.600 0.030 0.000 0.955 39 S CA 0.198 58.417 58.200 0.033 0.000 0.933 39 S CB 0.279 63.510 63.200 0.051 0.000 0.788 39 S HN 0.556 nan 8.310 nan 0.000 0.488 40 G N 1.005 109.818 108.800 0.023 0.000 2.179 40 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 40 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 40 G C -0.061 174.856 174.900 0.028 0.000 0.977 40 G CA 0.261 45.373 45.100 0.019 0.000 0.641 40 G HN 0.609 nan 8.290 nan 0.000 0.533 41 K N 0.459 120.885 120.400 0.044 0.000 2.118 41 K HA 0.411 4.732 4.320 0.001 0.000 0.264 41 K C -0.305 176.328 176.600 0.054 0.000 1.000 41 K CA -0.624 55.692 56.287 0.048 0.000 0.929 41 K CB 0.821 33.359 32.500 0.064 0.000 1.021 41 K HN 0.130 nan 8.250 nan 0.000 0.463 42 D N 1.503 121.927 120.400 0.040 0.000 2.382 42 D HA -0.068 4.573 4.640 0.001 0.000 0.259 42 D C 0.211 176.549 176.300 0.064 0.000 1.224 42 D CA 0.038 54.063 54.000 0.042 0.000 0.894 42 D CB 0.314 41.119 40.800 0.009 0.000 1.127 42 D HN 0.370 nan 8.370 nan 0.000 0.487 43 F N 3.978 123.872 119.950 -0.093 0.000 2.367 43 F HA 0.061 4.588 4.527 0.001 0.000 0.298 43 F C 1.569 177.291 175.800 -0.131 0.000 1.094 43 F CA 0.658 58.569 58.000 -0.148 0.000 1.409 43 F CB -0.004 38.911 39.000 -0.142 0.000 1.064 43 F HN 0.464 nan 8.300 nan 0.000 0.528 44 L N -0.339 120.790 121.223 -0.157 0.000 2.362 44 L HA -0.123 4.217 4.340 0.001 0.000 0.219 44 L C 2.528 179.263 176.870 -0.227 0.000 1.134 44 L CA 0.903 55.606 54.840 -0.229 0.000 0.807 44 L CB -1.021 40.977 42.059 -0.103 0.000 0.927 44 L HN 0.211 nan 8.230 nan 0.000 0.447 45 A N -0.135 122.580 122.820 -0.175 0.000 2.016 45 A HA -0.011 4.310 4.320 0.001 0.000 0.217 45 A C 2.131 179.606 177.584 -0.183 0.000 1.162 45 A CA 0.844 52.799 52.037 -0.137 0.000 0.662 45 A CB -0.190 18.764 19.000 -0.077 0.000 0.812 45 A HN 0.306 nan 8.150 nan 0.000 0.450 46 I N -0.767 119.629 120.570 -0.289 0.000 2.296 46 I HA -0.017 4.154 4.170 0.001 0.000 0.242 46 I C 0.610 176.477 176.117 -0.417 0.000 1.087 46 I CA 0.743 61.843 61.300 -0.332 0.000 1.393 46 I CB 0.132 37.879 38.000 -0.421 0.000 1.093 46 I HN 0.306 nan 8.210 nan 0.000 0.421 47 N N 0.269 118.548 118.700 -0.701 0.000 2.576 47 N HA 0.229 4.969 4.740 0.001 0.000 0.269 47 N C -2.203 173.031 175.510 -0.460 0.000 1.058 47 N CA -2.186 50.527 53.050 -0.561 0.000 0.860 47 N CB 1.494 39.594 38.487 -0.645 0.000 1.249 47 N HN -0.218 nan 8.380 nan 0.000 0.525 48 P HA -0.118 nan 4.420 nan 0.000 0.220 48 P C 0.434 177.649 177.300 -0.141 0.000 1.144 48 P CA 1.293 64.287 63.100 -0.178 0.000 0.800 48 P CB 0.320 31.947 31.700 -0.121 0.000 0.772 49 K N -1.605 118.712 120.400 -0.138 0.000 2.432 49 K HA 0.117 4.438 4.320 0.001 0.000 0.196 49 K C 1.255 177.821 176.600 -0.057 0.000 1.038 49 K CA 0.680 56.920 56.287 -0.077 0.000 0.986 49 K CB -0.595 31.874 32.500 -0.052 0.000 0.782 49 K HN 0.125 nan 8.250 nan 0.000 0.485 50 G N 2.409 111.137 108.800 -0.120 0.000 2.283 50 G HA2 -0.299 3.661 3.960 0.001 0.000 0.280 50 G HA3 -0.299 3.661 3.960 0.001 0.000 0.280 50 G C -0.375 174.639 174.900 0.189 0.000 1.029 50 G CA 0.595 45.693 45.100 -0.003 0.000 0.840 50 G HN 0.418 nan 8.290 nan 0.000 0.505 51 Q N -1.628 118.297 119.800 0.209 0.000 2.528 51 Q HA 0.768 5.109 4.340 0.001 0.000 0.289 51 Q C -0.068 176.135 176.000 0.338 0.000 1.091 51 Q CA -0.828 55.121 55.803 0.244 0.000 0.797 51 Q CB 2.718 31.537 28.738 0.135 0.000 1.466 51 Q HN 0.780 nan 8.270 nan 0.000 0.436 52 V N -2.276 117.772 119.914 0.223 0.000 2.919 52 V HA 0.736 4.856 4.120 0.001 0.000 0.316 52 V C -2.563 173.648 176.094 0.195 0.000 1.077 52 V CA -2.285 60.142 62.300 0.211 0.000 0.977 52 V CB 1.339 33.223 31.823 0.102 0.000 1.039 52 V HN 0.683 nan 8.190 nan 0.000 0.441 53 P HA 0.529 nan 4.420 nan 0.000 0.276 53 P C -1.106 176.329 177.300 0.223 0.000 1.261 53 P CA -0.378 62.842 63.100 0.202 0.000 0.800 53 P CB 1.685 33.477 31.700 0.154 0.000 1.066 54 V N 1.064 121.146 119.914 0.280 0.000 2.777 54 V HA 0.287 4.408 4.120 0.001 0.000 0.306 54 V C -0.521 175.756 176.094 0.305 0.000 1.112 54 V CA -0.602 61.871 62.300 0.288 0.000 0.917 54 V CB 1.948 33.998 31.823 0.379 0.000 1.018 54 V HN 0.434 nan 8.190 nan 0.000 0.426 55 L N 3.684 125.020 121.223 0.188 0.000 2.333 55 L HA 0.592 4.932 4.340 0.001 0.000 0.280 55 L C -0.257 176.687 176.870 0.125 0.000 1.004 55 L CA 0.233 55.156 54.840 0.138 0.000 0.820 55 L CB 1.717 43.816 42.059 0.066 0.000 1.247 55 L HN 0.708 nan 8.230 nan 0.000 0.416 56 Q N 4.980 124.866 119.800 0.143 0.000 2.340 56 Q HA 0.442 4.782 4.340 0.001 0.000 0.259 56 Q C -1.097 174.944 176.000 0.070 0.000 0.964 56 Q CA -0.586 55.294 55.803 0.128 0.000 0.900 56 Q CB 1.384 30.233 28.738 0.185 0.000 1.228 56 Q HN 0.679 nan 8.270 nan 0.000 0.449 57 L N 1.989 123.231 121.223 0.032 0.000 2.456 57 L HA 0.138 4.478 4.340 0.001 0.000 0.257 57 L C 1.141 178.048 176.870 0.061 0.000 1.162 57 L CA -0.718 54.148 54.840 0.042 0.000 0.808 57 L CB 0.403 42.453 42.059 -0.014 0.000 1.136 57 L HN 0.566 nan 8.230 nan 0.000 0.466 58 D N 0.853 121.300 120.400 0.079 0.000 2.182 58 D HA -0.158 4.482 4.640 0.001 0.000 0.201 58 D C 1.456 177.787 176.300 0.051 0.000 0.986 58 D CA 1.431 55.470 54.000 0.065 0.000 0.847 58 D CB -0.228 40.613 40.800 0.069 0.000 0.942 58 D HN 0.625 nan 8.370 nan 0.000 0.467 59 N N -0.291 118.438 118.700 0.049 0.000 2.521 59 N HA 0.020 4.761 4.740 0.001 0.000 0.188 59 N C 1.411 176.938 175.510 0.029 0.000 1.146 59 N CA 1.096 54.169 53.050 0.037 0.000 0.893 59 N CB 0.232 38.740 38.487 0.036 0.000 0.975 59 N HN 0.207 nan 8.380 nan 0.000 0.451 60 G N -0.766 108.053 108.800 0.033 0.000 2.254 60 G HA2 -0.286 3.674 3.960 0.001 0.000 0.225 60 G HA3 -0.286 3.674 3.960 0.001 0.000 0.225 60 G C -0.235 174.678 174.900 0.022 0.000 1.003 60 G CA 0.086 45.205 45.100 0.032 0.000 0.622 60 G HN 0.581 nan 8.290 nan 0.000 0.507 61 D N 1.134 121.536 120.400 0.004 0.000 2.449 61 D HA 0.370 5.011 4.640 0.001 0.000 0.236 61 D C 0.707 176.995 176.300 -0.020 0.000 1.149 61 D CA 0.105 54.094 54.000 -0.018 0.000 0.878 61 D CB 0.242 41.017 40.800 -0.043 0.000 1.198 61 D HN 0.195 nan 8.370 nan 0.000 0.446 62 I N 3.613 124.167 120.570 -0.026 0.000 2.441 62 I HA 0.307 4.478 4.170 0.001 0.000 0.295 62 I C -0.143 175.946 176.117 -0.047 0.000 0.994 62 I CA -0.650 60.641 61.300 -0.014 0.000 1.144 62 I CB 1.248 39.239 38.000 -0.015 0.000 1.314 62 I HN 0.309 nan 8.210 nan 0.000 0.445 63 L N 5.700 126.898 121.223 -0.041 0.000 2.356 63 L HA 0.483 4.824 4.340 0.001 0.000 0.277 63 L C 0.120 176.987 176.870 -0.005 0.000 0.996 63 L CA -0.250 54.554 54.840 -0.061 0.000 0.822 63 L CB 2.242 44.216 42.059 -0.141 0.000 1.256 63 L HN 0.761 nan 8.230 nan 0.000 0.413 64 T N -0.223 114.328 114.554 -0.005 0.000 2.927 64 T HA 0.594 4.945 4.350 0.001 0.000 0.286 64 T C -0.915 173.800 174.700 0.025 0.000 1.040 64 T CA -0.588 61.525 62.100 0.022 0.000 1.010 64 T CB 1.921 70.791 68.868 0.004 0.000 1.177 64 T HN 0.539 nan 8.240 nan 0.000 0.546 65 E N -0.748 119.478 120.200 0.044 0.000 7.439 65 E HA -0.122 4.228 4.350 0.001 0.000 0.300 65 E C 0.888 177.506 176.600 0.031 0.000 0.813 65 E CA 0.654 57.080 56.400 0.043 0.000 1.419 65 E CB -1.464 28.254 29.700 0.030 0.000 0.921 65 E HN 1.120 nan 8.360 nan 0.000 0.266 66 G N 2.027 110.844 108.800 0.027 0.000 2.469 66 G HA2 -0.263 3.698 3.960 0.001 0.000 0.219 66 G HA3 -0.263 3.698 3.960 0.001 0.000 0.219 66 G C 1.439 176.272 174.900 -0.112 0.000 1.150 66 G CA 1.008 46.075 45.100 -0.054 0.000 0.763 66 G HN 0.383 nan 8.290 nan 0.000 0.561 67 V N 1.198 121.063 119.914 -0.082 0.000 2.490 67 V HA -0.098 4.022 4.120 0.001 0.000 0.250 67 V C 3.213 179.313 176.094 0.009 0.000 1.061 67 V CA 1.961 64.238 62.300 -0.037 0.000 1.064 67 V CB -0.555 31.300 31.823 0.053 0.000 0.670 67 V HN 0.507 nan 8.190 nan 0.000 0.461 68 A N -0.261 122.571 122.820 0.021 0.000 1.898 68 A HA -0.052 4.268 4.320 0.001 0.000 0.214 68 A C 2.141 179.761 177.584 0.061 0.000 1.183 68 A CA 1.305 53.365 52.037 0.040 0.000 0.622 68 A CB -0.387 18.629 19.000 0.027 0.000 0.824 68 A HN 0.476 nan 8.150 nan 0.000 0.444 69 I N 0.463 121.059 120.570 0.042 0.000 2.179 69 I HA -0.223 3.947 4.170 0.001 0.000 0.242 69 I C 2.476 178.652 176.117 0.097 0.000 1.088 69 I CA 1.640 62.984 61.300 0.073 0.000 1.357 69 I CB -0.261 37.766 38.000 0.046 0.000 1.051 69 I HN 0.322 nan 8.210 nan 0.000 0.409 70 V N -1.893 118.039 119.914 0.029 0.000 2.809 70 V HA -0.200 3.921 4.120 0.001 0.000 0.256 70 V C 2.050 178.161 176.094 0.028 0.000 1.080 70 V CA 1.286 63.592 62.300 0.011 0.000 1.102 70 V CB -0.824 30.973 31.823 -0.044 0.000 0.705 70 V HN 0.452 nan 8.190 nan 0.000 0.475 71 Q N -0.744 119.087 119.800 0.051 0.000 2.096 71 Q HA -0.089 4.252 4.340 0.001 0.000 0.197 71 Q C 2.148 178.188 176.000 0.067 0.000 0.964 71 Q CA 1.773 57.605 55.803 0.048 0.000 0.838 71 Q CB -0.305 28.465 28.738 0.053 0.000 0.906 71 Q HN 0.821 nan 8.270 nan 0.000 0.444 72 Y N 1.425 121.723 120.300 -0.004 0.000 2.181 72 Y HA -0.235 4.315 4.550 0.001 0.000 0.288 72 Y C 1.738 177.637 175.900 -0.002 0.000 1.146 72 Y CA 1.353 59.453 58.100 0.001 0.000 1.164 72 Y CB -0.197 38.267 38.460 0.006 0.000 0.982 72 Y HN -0.004 nan 8.280 nan 0.000 0.515 73 L N -0.180 121.022 121.223 -0.034 0.000 1.976 73 L HA -0.207 4.133 4.340 0.001 0.000 0.209 73 L C 2.853 179.642 176.870 -0.135 0.000 1.071 73 L CA 1.321 56.089 54.840 -0.120 0.000 0.746 73 L CB -1.233 40.820 42.059 -0.010 0.000 0.890 73 L HN 0.322 nan 8.230 nan 0.000 0.432 74 A N -0.359 122.421 122.820 -0.067 0.000 1.940 74 A HA -0.255 4.066 4.320 0.001 0.000 0.219 74 A C 1.862 179.405 177.584 -0.069 0.000 1.176 74 A CA 2.080 54.089 52.037 -0.047 0.000 0.631 74 A CB -0.587 18.402 19.000 -0.018 0.000 0.814 74 A HN 0.386 nan 8.150 nan 0.000 0.446 75 D N -0.391 119.951 120.400 -0.097 0.000 2.310 75 D HA -0.037 4.604 4.640 0.001 0.000 0.212 75 D C 1.687 177.908 176.300 -0.132 0.000 0.965 75 D CA 0.573 54.514 54.000 -0.098 0.000 0.879 75 D CB -0.125 40.621 40.800 -0.089 0.000 0.921 75 D HN 0.481 nan 8.370 nan 0.000 0.510 76 L N -0.690 120.417 121.223 -0.192 0.000 2.313 76 L HA -0.002 4.339 4.340 0.001 0.000 0.214 76 L C 0.819 177.630 176.870 -0.099 0.000 1.119 76 L CA 0.673 55.404 54.840 -0.182 0.000 0.809 76 L CB 0.221 42.127 42.059 -0.254 0.000 0.933 76 L HN -0.218 nan 8.230 nan 0.000 0.449 77 K N -0.788 119.567 120.400 -0.076 0.000 2.877 77 K HA 0.227 4.548 4.320 0.001 0.000 0.176 77 K C -1.871 174.712 176.600 -0.028 0.000 1.075 77 K CA -1.639 54.623 56.287 -0.042 0.000 0.939 77 K CB 0.916 33.397 32.500 -0.031 0.000 1.237 77 K HN -0.242 nan 8.250 nan 0.000 0.607 78 P HA -0.218 nan 4.420 nan 0.000 0.216 78 P C 0.205 177.499 177.300 -0.011 0.000 1.154 78 P CA 1.302 64.390 63.100 -0.019 0.000 0.865 78 P CB 0.275 31.963 31.700 -0.020 0.000 0.789 79 D N -1.335 119.057 120.400 -0.012 0.000 2.354 79 D HA -0.133 4.508 4.640 0.001 0.000 0.216 79 D C 1.784 178.081 176.300 -0.005 0.000 0.970 79 D CA 0.692 54.686 54.000 -0.011 0.000 0.905 79 D CB -0.299 40.494 40.800 -0.012 0.000 0.903 79 D HN 0.201 nan 8.370 nan 0.000 0.508 80 R N 0.370 120.873 120.500 0.005 0.000 2.210 80 R HA 0.051 4.391 4.340 0.001 0.000 0.203 80 R C 0.492 176.821 176.300 0.048 0.000 1.010 80 R CA -0.016 56.098 56.100 0.024 0.000 1.008 80 R CB -0.299 30.019 30.300 0.030 0.000 0.923 80 R HN 0.128 nan 8.270 nan 0.000 0.469 81 N N 0.517 119.241 118.700 0.041 0.000 2.780 81 N HA -0.168 4.572 4.740 0.001 0.000 0.248 81 N C 0.391 175.996 175.510 0.159 0.000 1.102 81 N CA 0.398 53.489 53.050 0.069 0.000 0.697 81 N CB -1.225 37.265 38.487 0.005 0.000 1.028 81 N HN 0.228 nan 8.380 nan 0.000 0.554 82 L N -0.576 120.710 121.223 0.105 0.000 2.509 82 L HA 0.166 4.506 4.340 0.001 0.000 0.222 82 L C 0.681 177.573 176.870 0.038 0.000 1.123 82 L CA 0.698 55.590 54.840 0.087 0.000 0.856 82 L CB 0.039 42.140 42.059 0.070 0.000 0.985 82 L HN 0.219 nan 8.230 nan 0.000 0.456 83 I N -4.009 116.590 120.570 0.048 0.000 3.004 83 I HA 0.654 4.824 4.170 0.001 0.000 0.305 83 I C -0.284 175.859 176.117 0.044 0.000 1.312 83 I CA -1.119 60.198 61.300 0.028 0.000 0.992 83 I CB 1.174 39.173 38.000 -0.001 0.000 1.282 83 I HN -0.266 nan 8.210 nan 0.000 0.449 84 A N 2.511 125.350 122.820 0.033 0.000 2.287 84 A HA 0.882 5.202 4.320 0.001 0.000 0.273 84 A C -2.491 175.082 177.584 -0.019 0.000 1.091 84 A CA -1.464 50.589 52.037 0.027 0.000 0.817 84 A CB -0.538 18.481 19.000 0.032 0.000 1.069 84 A HN 0.620 nan 8.150 nan 0.000 0.492 85 P HA 0.238 nan 4.420 nan 0.000 0.269 85 P C -2.514 174.747 177.300 -0.064 0.000 1.209 85 P CA -0.811 62.272 63.100 -0.029 0.000 0.776 85 P CB -0.430 31.263 31.700 -0.013 0.000 0.876 86 P HA -0.020 nan 4.420 nan 0.000 0.267 86 P C 0.217 177.476 177.300 -0.068 0.000 1.200 86 P CA 0.360 63.404 63.100 -0.092 0.000 0.772 86 P CB 0.131 31.808 31.700 -0.039 0.000 0.855 87 K N -1.914 118.425 120.400 -0.101 0.000 3.547 87 K HA -0.200 4.120 4.320 0.001 0.000 0.309 87 K C 0.408 177.088 176.600 0.135 0.000 1.324 87 K CA 1.157 57.508 56.287 0.107 0.000 0.988 87 K CB -2.097 30.474 32.500 0.117 0.000 1.261 87 K HN 0.659 nan 8.250 nan 0.000 0.444 88 A N 1.365 124.175 122.820 -0.017 0.000 2.340 88 A HA 0.391 4.712 4.320 0.001 0.000 0.268 88 A C 1.457 179.099 177.584 0.095 0.000 1.100 88 A CA -0.399 51.665 52.037 0.045 0.000 0.803 88 A CB 0.484 19.490 19.000 0.010 0.000 1.043 88 A HN 0.194 nan 8.150 nan 0.000 0.488 89 L N 0.529 121.862 121.223 0.184 0.000 2.042 89 L HA -0.171 4.170 4.340 0.001 0.000 0.210 89 L C 2.486 179.491 176.870 0.225 0.000 1.076 89 L CA 2.317 57.311 54.840 0.256 0.000 0.749 89 L CB -0.372 41.811 42.059 0.207 0.000 0.893 89 L HN 1.098 nan 8.230 nan 0.000 0.432 90 E N 0.086 120.394 120.200 0.180 0.000 2.160 90 E HA -0.310 4.040 4.350 0.001 0.000 0.195 90 E C 2.171 178.837 176.600 0.109 0.000 0.991 90 E CA 1.168 57.681 56.400 0.188 0.000 0.810 90 E CB 0.091 29.872 29.700 0.134 0.000 0.742 90 E HN 0.210 nan 8.360 nan 0.000 0.466 91 R N -0.349 120.129 120.500 -0.037 0.000 2.092 91 R HA -0.154 4.187 4.340 0.001 0.000 0.231 91 R C 1.748 177.920 176.300 -0.214 0.000 1.119 91 R CA 1.676 57.669 56.100 -0.177 0.000 0.970 91 R CB -0.639 29.444 30.300 -0.362 0.000 0.864 91 R HN 0.270 nan 8.270 nan 0.000 0.440 92 Y N -0.683 119.619 120.300 0.003 0.000 2.373 92 Y HA -0.088 4.463 4.550 0.001 0.000 0.293 92 Y C 2.211 178.071 175.900 -0.066 0.000 1.129 92 Y CA 1.321 59.383 58.100 -0.063 0.000 1.226 92 Y CB -0.263 38.107 38.460 -0.150 0.000 1.000 92 Y HN 0.228 nan 8.280 nan 0.000 0.549 93 H N -0.497 118.698 119.070 0.208 0.000 2.502 93 H HA -0.047 4.509 4.556 0.001 0.000 0.283 93 H C 1.725 177.214 175.328 0.269 0.000 1.015 93 H CA 1.112 57.286 56.048 0.210 0.000 1.298 93 H CB 0.138 30.018 29.762 0.196 0.000 1.411 93 H HN 0.498 nan 8.280 nan 0.000 0.556 94 Q N 0.012 119.983 119.800 0.285 0.000 2.096 94 Q HA -0.006 4.335 4.340 0.001 0.000 0.197 94 Q C 2.429 178.568 176.000 0.231 0.000 0.964 94 Q CA 0.573 56.517 55.803 0.235 0.000 0.838 94 Q CB 0.271 29.072 28.738 0.105 0.000 0.906 94 Q HN 0.360 nan 8.270 nan 0.000 0.444 95 I N 0.928 121.591 120.570 0.155 0.000 2.286 95 I HA -0.295 3.876 4.170 0.001 0.000 0.248 95 I C 2.467 178.682 176.117 0.163 0.000 1.115 95 I CA 1.211 62.594 61.300 0.138 0.000 1.392 95 I CB -0.225 37.840 38.000 0.108 0.000 1.065 95 I HN 0.358 nan 8.210 nan 0.000 0.418 96 E N 0.403 120.700 120.200 0.162 0.000 2.077 96 E HA -0.264 4.087 4.350 0.001 0.000 0.193 96 E C 2.154 178.786 176.600 0.054 0.000 0.989 96 E CA 1.569 58.018 56.400 0.083 0.000 0.800 96 E CB -0.177 29.560 29.700 0.063 0.000 0.746 96 E HN 0.473 nan 8.360 nan 0.000 0.452 97 W N 0.098 121.490 121.300 0.152 0.000 2.418 97 W HA -0.075 4.585 4.660 0.001 0.000 0.292 97 W C 2.113 178.767 176.519 0.226 0.000 1.213 97 W CA -0.041 57.411 57.345 0.179 0.000 1.283 97 W CB -0.141 29.385 29.460 0.110 0.000 1.119 97 W HN 0.192 nan 8.180 nan 0.000 0.542 98 L N 0.627 122.093 121.223 0.405 0.000 2.083 98 L HA -0.227 4.113 4.340 0.001 0.000 0.209 98 L C 2.048 179.108 176.870 0.317 0.000 1.083 98 L CA 1.721 56.783 54.840 0.370 0.000 0.752 98 L CB -1.521 40.693 42.059 0.259 0.000 0.899 98 L HN 0.165 nan 8.230 nan 0.000 0.433 99 N N -1.146 117.689 118.700 0.226 0.000 2.216 99 N HA -0.209 4.532 4.740 0.001 0.000 0.183 99 N C 2.057 177.650 175.510 0.138 0.000 1.017 99 N CA 0.715 53.861 53.050 0.159 0.000 0.861 99 N CB 0.037 38.588 38.487 0.107 0.000 0.986 99 N HN 0.268 nan 8.380 nan 0.000 0.428 100 F N 2.089 122.025 119.950 -0.024 0.000 2.102 100 F HA -0.069 4.458 4.527 0.001 0.000 0.298 100 F C 2.057 177.837 175.800 -0.034 0.000 1.105 100 F CA 1.142 59.079 58.000 -0.105 0.000 1.239 100 F CB -0.435 38.383 39.000 -0.303 0.000 0.991 100 F HN -0.041 nan 8.300 nan 0.000 0.474 101 L N -0.086 121.141 121.223 0.007 0.000 2.093 101 L HA -0.153 4.187 4.340 0.001 0.000 0.208 101 L C 2.793 179.557 176.870 -0.176 0.000 1.085 101 L CA 1.136 55.851 54.840 -0.209 0.000 0.755 101 L CB -1.237 40.707 42.059 -0.191 0.000 0.904 101 L HN 0.254 nan 8.230 nan 0.000 0.435 102 A N 0.072 122.949 122.820 0.095 0.000 1.873 102 A HA -0.176 4.144 4.320 0.001 0.000 0.215 102 A C 2.519 180.134 177.584 0.050 0.000 1.186 102 A CA 1.975 54.142 52.037 0.216 0.000 0.616 102 A CB -0.571 18.602 19.000 0.289 0.000 0.823 102 A HN 0.493 nan 8.150 nan 0.000 0.442 103 S N -1.002 114.687 115.700 -0.019 0.000 2.421 103 S HA -0.003 4.468 4.470 0.001 0.000 0.224 103 S C 1.571 176.101 174.600 -0.116 0.000 1.035 103 S CA 0.913 59.082 58.200 -0.052 0.000 0.953 103 S CB -0.156 63.025 63.200 -0.032 0.000 0.810 103 S HN 0.475 nan 8.310 nan 0.000 0.497 104 E N 1.129 121.165 120.200 -0.274 0.000 2.140 104 E HA 0.169 4.520 4.350 0.001 0.000 0.191 104 E C 2.241 178.619 176.600 -0.369 0.000 0.973 104 E CA 0.668 56.842 56.400 -0.376 0.000 0.829 104 E CB -0.293 29.004 29.700 -0.671 0.000 0.781 104 E HN 0.463 nan 8.360 nan 0.000 0.466 105 V N 0.407 120.069 119.914 -0.420 0.000 2.391 105 V HA -0.105 4.016 4.120 0.001 0.000 0.237 105 V C 2.387 178.535 176.094 0.090 0.000 1.046 105 V CA 1.348 63.474 62.300 -0.290 0.000 1.053 105 V CB -0.753 30.799 31.823 -0.453 0.000 0.704 105 V HN 0.287 nan 8.190 nan 0.000 0.475 106 H N 0.513 119.589 119.070 0.010 0.000 2.265 106 H HA -0.252 4.304 4.556 0.001 0.000 0.295 106 H C 2.219 177.758 175.328 0.352 0.000 1.084 106 H CA 1.994 58.196 56.048 0.256 0.000 1.261 106 H CB 0.237 30.103 29.762 0.173 0.000 1.360 106 H HN 0.118 nan 8.280 nan 0.000 0.487 107 K N 0.170 120.743 120.400 0.288 0.000 2.362 107 K HA -0.014 4.307 4.320 0.001 0.000 0.200 107 K C 2.079 178.798 176.600 0.197 0.000 1.046 107 K CA 0.802 57.201 56.287 0.186 0.000 0.952 107 K CB -0.461 32.066 32.500 0.044 0.000 0.753 107 K HN 0.498 nan 8.250 nan 0.000 0.466 108 G N -1.325 107.567 108.800 0.153 0.000 2.484 108 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 108 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 108 G C 1.204 176.168 174.900 0.108 0.000 1.130 108 G CA 0.348 45.480 45.100 0.054 0.000 0.784 108 G HN 0.260 nan 8.290 nan 0.000 0.543 109 Y N 1.340 121.810 120.300 0.283 0.000 2.286 109 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 109 Y C 3.167 179.256 175.900 0.315 0.000 1.124 109 Y CA 1.001 59.311 58.100 0.350 0.000 1.178 109 Y CB -0.160 38.749 38.460 0.748 0.000 1.010 109 Y HN 0.152 nan 8.280 nan 0.000 0.536 110 S N 0.684 116.698 115.700 0.523 0.000 2.406 110 S HA -0.242 4.228 4.470 0.001 0.000 0.242 110 S C -0.478 174.281 174.600 0.266 0.000 1.079 110 S CA 2.358 60.789 58.200 0.386 0.000 1.133 110 S CB -1.478 61.879 63.200 0.261 0.000 1.005 110 S HN 0.368 nan 8.310 nan 0.000 0.443 111 P HA 0.032 nan 4.420 nan 0.000 0.223 111 P C 1.076 178.419 177.300 0.071 0.000 1.151 111 P CA 0.746 63.924 63.100 0.130 0.000 0.787 111 P CB -0.150 31.622 31.700 0.120 0.000 0.788 112 L N -2.930 118.295 121.223 0.002 0.000 2.465 112 L HA -0.001 4.339 4.340 0.001 0.000 0.224 112 L C 1.356 178.061 176.870 -0.276 0.000 1.145 112 L CA 0.960 55.701 54.840 -0.165 0.000 0.834 112 L CB -0.573 41.323 42.059 -0.271 0.000 0.944 112 L HN -0.061 nan 8.230 nan 0.000 0.451 113 F N -1.408 118.580 119.950 0.063 0.000 2.678 113 F HA 0.186 4.713 4.527 0.001 0.000 0.305 113 F C 1.359 177.161 175.800 0.004 0.000 1.090 113 F CA -0.162 57.838 58.000 0.001 0.000 1.272 113 F CB 0.294 39.254 39.000 -0.067 0.000 1.060 113 F HN -0.213 nan 8.300 nan 0.000 0.576 114 S N -0.229 115.572 115.700 0.167 0.000 2.525 114 S HA 0.218 4.688 4.470 0.001 0.000 0.278 114 S C 1.277 175.925 174.600 0.080 0.000 1.234 114 S CA -0.169 58.100 58.200 0.115 0.000 1.058 114 S CB 0.968 64.234 63.200 0.109 0.000 0.983 114 S HN 0.275 nan 8.310 nan 0.000 0.495 115 S N 2.147 117.885 115.700 0.063 0.000 2.436 115 S HA -0.090 4.381 4.470 0.001 0.000 0.228 115 S C 0.861 175.487 174.600 0.043 0.000 1.014 115 S CA 0.720 58.948 58.200 0.047 0.000 0.950 115 S CB -0.440 62.782 63.200 0.037 0.000 0.784 115 S HN 0.851 nan 8.310 nan 0.000 0.504 116 D N 1.535 121.962 120.400 0.046 0.000 2.344 116 D HA 0.079 4.720 4.640 0.001 0.000 0.242 116 D C -0.329 176.000 176.300 0.048 0.000 1.159 116 D CA 0.018 54.041 54.000 0.039 0.000 0.859 116 D CB -0.718 40.101 40.800 0.033 0.000 0.925 116 D HN 0.158 nan 8.370 nan 0.000 0.510 117 T N 1.927 116.520 114.554 0.066 0.000 2.767 117 T HA 0.390 4.740 4.350 0.001 0.000 0.288 117 T C -2.425 172.328 174.700 0.089 0.000 0.963 117 T CA -1.418 60.741 62.100 0.098 0.000 1.019 117 T CB 1.417 70.361 68.868 0.128 0.000 0.923 117 T HN -0.025 nan 8.240 nan 0.000 0.468 118 P HA 0.085 nan 4.420 nan 0.000 0.263 118 P C 0.821 178.182 177.300 0.101 0.000 1.195 118 P CA -0.052 63.093 63.100 0.074 0.000 0.762 118 P CB 0.555 32.282 31.700 0.046 0.000 0.799 119 E N 2.040 122.278 120.200 0.063 0.000 2.267 119 E HA -0.191 4.160 4.350 0.001 0.000 0.197 119 E C 0.778 177.414 176.600 0.060 0.000 0.998 119 E CA 1.369 57.800 56.400 0.051 0.000 0.830 119 E CB 0.019 29.738 29.700 0.032 0.000 0.751 119 E HN 0.427 nan 8.360 nan 0.000 0.491 120 S N -0.529 115.217 115.700 0.077 0.000 2.496 120 S HA -0.083 4.388 4.470 0.001 0.000 0.224 120 S C 1.422 176.109 174.600 0.144 0.000 0.996 120 S CA 0.285 58.535 58.200 0.083 0.000 0.927 120 S CB -0.174 63.066 63.200 0.067 0.000 0.774 120 S HN 0.385 nan 8.310 nan 0.000 0.524 121 Y N 2.250 122.549 120.300 -0.001 0.000 2.476 121 Y HA 0.330 4.880 4.550 0.001 0.000 0.283 121 Y C 1.645 177.542 175.900 -0.005 0.000 1.109 121 Y CA -0.392 57.707 58.100 -0.001 0.000 1.246 121 Y CB -0.475 37.986 38.460 0.001 0.000 1.068 121 Y HN 0.113 nan 8.280 nan 0.000 0.552 122 L N 0.525 121.757 121.223 0.014 0.000 2.021 122 L HA -0.247 4.094 4.340 0.001 0.000 0.215 122 L C -0.378 176.421 176.870 -0.118 0.000 1.074 122 L CA 1.839 56.633 54.840 -0.076 0.000 0.760 122 L CB -1.895 40.148 42.059 -0.026 0.000 0.889 122 L HN 0.185 nan 8.230 nan 0.000 0.433 123 P HA -0.136 nan 4.420 nan 0.000 0.215 123 P C 1.963 179.199 177.300 -0.106 0.000 1.153 123 P CA 1.163 64.222 63.100 -0.067 0.000 0.853 123 P CB 0.020 31.703 31.700 -0.029 0.000 0.788 124 V N -0.440 119.387 119.914 -0.146 0.000 2.295 124 V HA -0.202 3.918 4.120 0.001 0.000 0.246 124 V C 2.511 178.439 176.094 -0.277 0.000 1.049 124 V CA 1.758 63.945 62.300 -0.187 0.000 1.024 124 V CB -1.245 30.462 31.823 -0.194 0.000 0.648 124 V HN -0.037 nan 8.190 nan 0.000 0.447 125 V N -0.512 119.142 119.914 -0.434 0.000 2.343 125 V HA -0.295 3.825 4.120 0.001 0.000 0.247 125 V C 2.452 178.425 176.094 -0.202 0.000 1.051 125 V CA 2.241 64.323 62.300 -0.362 0.000 1.036 125 V CB -0.613 30.978 31.823 -0.387 0.000 0.654 125 V HN 0.491 nan 8.190 nan 0.000 0.451 126 K N -0.023 120.278 120.400 -0.165 0.000 2.063 126 K HA -0.169 4.151 4.320 0.001 0.000 0.208 126 K C 2.102 178.652 176.600 -0.083 0.000 1.048 126 K CA 1.578 57.796 56.287 -0.116 0.000 0.928 126 K CB -0.210 32.235 32.500 -0.091 0.000 0.713 126 K HN 0.406 nan 8.250 nan 0.000 0.442 127 N N 0.565 119.219 118.700 -0.078 0.000 2.142 127 N HA -0.134 4.606 4.740 0.001 0.000 0.186 127 N C 1.557 177.045 175.510 -0.037 0.000 1.023 127 N CA 1.145 54.169 53.050 -0.044 0.000 0.852 127 N CB -0.031 38.432 38.487 -0.040 0.000 0.998 127 N HN 0.016 nan 8.380 nan 0.000 0.424 128 K N 1.269 121.630 120.400 -0.065 0.000 2.063 128 K HA 0.021 4.341 4.320 0.001 0.000 0.208 128 K C 2.034 178.608 176.600 -0.044 0.000 1.048 128 K CA 0.523 56.777 56.287 -0.055 0.000 0.928 128 K CB -0.437 32.014 32.500 -0.081 0.000 0.713 128 K HN 0.124 nan 8.250 nan 0.000 0.442 129 L N 0.311 121.498 121.223 -0.061 0.000 2.056 129 L HA -0.205 4.136 4.340 0.001 0.000 0.207 129 L C 2.310 179.239 176.870 0.098 0.000 1.078 129 L CA 1.479 56.292 54.840 -0.045 0.000 0.749 129 L CB -0.251 41.731 42.059 -0.128 0.000 0.901 129 L HN 0.216 nan 8.230 nan 0.000 0.433 130 K N -0.348 120.104 120.400 0.087 0.000 2.097 130 K HA -0.189 4.132 4.320 0.001 0.000 0.206 130 K C 2.229 178.926 176.600 0.162 0.000 1.049 130 K CA 1.553 57.931 56.287 0.151 0.000 0.933 130 K CB 0.010 32.547 32.500 0.062 0.000 0.717 130 K HN 0.381 nan 8.250 nan 0.000 0.442 131 S N 0.228 115.986 115.700 0.096 0.000 2.419 131 S HA -0.140 4.331 4.470 0.001 0.000 0.233 131 S C 1.766 176.453 174.600 0.145 0.000 1.016 131 S CA 1.116 59.376 58.200 0.099 0.000 0.974 131 S CB -0.110 63.121 63.200 0.051 0.000 0.786 131 S HN 0.162 nan 8.310 nan 0.000 0.492 132 K N 0.789 121.258 120.400 0.115 0.000 2.031 132 K HA 0.252 4.572 4.320 0.001 0.000 0.205 132 K C 1.562 178.258 176.600 0.160 0.000 1.049 132 K CA 1.372 57.730 56.287 0.119 0.000 0.939 132 K CB -0.731 31.692 32.500 -0.128 0.000 0.717 132 K HN 0.455 nan 8.250 nan 0.000 0.438 133 F N -0.102 119.933 119.950 0.141 0.000 2.293 133 F HA -0.135 4.393 4.527 0.001 0.000 0.300 133 F C 2.039 177.915 175.800 0.127 0.000 1.086 133 F CA 0.626 58.704 58.000 0.130 0.000 1.375 133 F CB -0.349 38.690 39.000 0.066 0.000 1.045 133 F HN -0.216 nan 8.300 nan 0.000 0.516 134 V N -0.834 119.253 119.914 0.288 0.000 2.343 134 V HA -0.330 3.790 4.120 0.001 0.000 0.247 134 V C 2.070 178.275 176.094 0.185 0.000 1.051 134 V CA 1.912 64.332 62.300 0.200 0.000 1.036 134 V CB -0.873 31.044 31.823 0.158 0.000 0.654 134 V HN 0.410 nan 8.190 nan 0.000 0.451 135 Y N 0.586 120.948 120.300 0.104 0.000 2.145 135 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 135 Y C 2.208 178.160 175.900 0.087 0.000 1.145 135 Y CA 1.636 59.778 58.100 0.070 0.000 1.148 135 Y CB -0.298 38.197 38.460 0.057 0.000 0.981 135 Y HN 0.195 nan 8.280 nan 0.000 0.507 136 I N 0.470 121.076 120.570 0.059 0.000 2.226 136 I HA -0.337 3.833 4.170 0.001 0.000 0.245 136 I C 2.278 178.322 176.117 -0.121 0.000 1.100 136 I CA 1.873 63.153 61.300 -0.033 0.000 1.374 136 I CB -0.522 37.549 38.000 0.118 0.000 1.057 136 I HN 0.304 nan 8.210 nan 0.000 0.413 137 N N 0.873 119.573 118.700 -0.001 0.000 2.120 137 N HA -0.221 4.520 4.740 0.001 0.000 0.188 137 N C 1.510 176.951 175.510 -0.115 0.000 1.024 137 N CA 1.619 54.676 53.050 0.012 0.000 0.852 137 N CB -0.047 38.514 38.487 0.123 0.000 1.003 137 N HN 0.180 nan 8.380 nan 0.000 0.424 138 D N -0.497 119.818 120.400 -0.142 0.000 2.097 138 D HA -0.106 4.534 4.640 0.001 0.000 0.195 138 D C 2.008 178.133 176.300 -0.291 0.000 0.989 138 D CA 0.844 54.719 54.000 -0.207 0.000 0.827 138 D CB -0.416 40.302 40.800 -0.137 0.000 0.966 138 D HN 0.102 nan 8.370 nan 0.000 0.456 139 V N 1.082 120.789 119.914 -0.344 0.000 2.332 139 V HA -0.195 3.926 4.120 0.001 0.000 0.248 139 V C 2.414 178.324 176.094 -0.307 0.000 1.055 139 V CA 1.051 63.149 62.300 -0.336 0.000 1.038 139 V CB -0.385 31.200 31.823 -0.397 0.000 0.651 139 V HN 0.248 nan 8.190 nan 0.000 0.450 140 L N 0.887 121.924 121.223 -0.311 0.000 2.622 140 L HA -0.039 4.301 4.340 0.001 0.000 0.233 140 L C 2.358 179.097 176.870 -0.219 0.000 1.156 140 L CA 1.084 55.768 54.840 -0.259 0.000 0.866 140 L CB -0.468 41.443 42.059 -0.246 0.000 0.980 140 L HN 0.553 nan 8.230 nan 0.000 0.448 141 S N -0.093 115.367 115.700 -0.401 0.000 2.496 141 S HA -0.070 4.401 4.470 0.001 0.000 0.224 141 S C 1.392 175.862 174.600 -0.216 0.000 0.996 141 S CA 0.143 58.017 58.200 -0.544 0.000 0.927 141 S CB 0.067 62.719 63.200 -0.912 0.000 0.774 141 S HN 0.441 nan 8.310 nan 0.000 0.524 142 K N 1.246 121.542 120.400 -0.174 0.000 2.447 142 K HA 0.343 4.663 4.320 0.001 0.000 0.205 142 K C 0.159 176.710 176.600 -0.083 0.000 1.059 142 K CA -0.421 55.803 56.287 -0.104 0.000 1.065 142 K CB 0.246 32.687 32.500 -0.100 0.000 0.885 142 K HN 0.675 nan 8.250 nan 0.000 0.545 143 Q N -0.851 118.893 119.800 -0.093 0.000 2.575 143 Q HA 0.410 4.751 4.340 0.001 0.000 0.290 143 Q C -0.593 175.378 176.000 -0.049 0.000 0.963 143 Q CA -1.124 54.634 55.803 -0.074 0.000 0.783 143 Q CB 1.142 29.811 28.738 -0.114 0.000 1.467 143 Q HN -0.104 nan 8.270 nan 0.000 0.402 144 K N -0.312 120.083 120.400 -0.008 0.000 2.167 144 K HA 0.178 4.499 4.320 0.001 0.000 0.203 144 K C 0.128 176.790 176.600 0.103 0.000 1.052 144 K CA 0.914 57.236 56.287 0.058 0.000 0.956 144 K CB 0.306 32.849 32.500 0.071 0.000 0.735 144 K HN 0.522 nan 8.250 nan 0.000 0.451 145 C N -0.780 118.520 119.300 -0.001 0.000 3.044 145 C HA 0.164 4.625 4.460 0.001 0.000 0.315 145 C C 2.096 176.914 174.990 -0.287 0.000 1.320 145 C CA -1.119 57.892 59.018 -0.011 0.000 1.582 145 C CB 1.626 29.366 27.740 0.001 0.000 2.039 145 C HN 0.185 nan 8.230 nan 0.000 0.466 146 V N -0.942 118.714 119.914 -0.430 0.000 2.407 146 V HA -0.148 3.973 4.120 0.001 0.000 0.248 146 V C 1.316 176.857 176.094 -0.922 0.000 1.055 146 V CA 2.080 63.901 62.300 -0.799 0.000 1.049 146 V CB -1.178 30.100 31.823 -0.909 0.000 0.662 146 V HN 0.958 nan 8.190 nan 0.000 0.455 147 C N 0.594 119.533 119.300 -0.603 0.000 3.038 147 C HA 0.784 5.244 4.460 0.001 0.000 0.279 147 C C 1.308 176.135 174.990 -0.272 0.000 1.276 147 C CA 0.096 58.848 59.018 -0.443 0.000 1.697 147 C CB -1.101 26.465 27.740 -0.289 0.000 2.032 147 C HN 0.952 nan 8.230 nan 0.000 0.636 148 G N 1.579 110.222 108.800 -0.260 0.000 2.455 148 G HA2 0.111 4.071 3.960 0.001 0.000 0.223 148 G HA3 0.111 4.071 3.960 0.001 0.000 0.223 148 G C -0.523 174.324 174.900 -0.088 0.000 1.226 148 G CA 0.451 45.464 45.100 -0.146 0.000 0.948 148 G HN 0.123 nan 8.290 nan 0.000 0.478 149 D N -0.202 120.216 120.400 0.029 0.000 2.346 149 D HA 0.098 4.738 4.640 0.001 0.000 0.206 149 D C 0.897 177.290 176.300 0.154 0.000 1.001 149 D CA 1.331 55.385 54.000 0.089 0.000 0.871 149 D CB -0.354 40.511 40.800 0.110 0.000 0.943 149 D HN 0.704 nan 8.370 nan 0.000 0.518 150 H N -1.638 117.449 119.070 0.029 0.000 2.737 150 H HA 0.433 4.989 4.556 0.001 0.000 0.358 150 H C -1.120 174.270 175.328 0.105 0.000 1.187 150 H CA -1.462 54.628 56.048 0.070 0.000 1.221 150 H CB 0.461 30.258 29.762 0.058 0.000 1.799 150 H HN -0.090 nan 8.280 nan 0.000 0.568 151 F N 2.586 122.565 119.950 0.049 0.000 2.472 151 F HA 0.289 4.817 4.527 0.001 0.000 0.364 151 F C 0.073 175.859 175.800 -0.023 0.000 1.090 151 F CA 0.164 58.156 58.000 -0.014 0.000 1.188 151 F CB 0.497 39.493 39.000 -0.007 0.000 1.105 151 F HN 0.786 nan 8.300 nan 0.000 0.536 152 T N 1.874 116.080 114.554 -0.580 0.000 2.883 152 T HA 0.351 4.701 4.350 0.001 0.000 0.284 152 T C 1.064 175.441 174.700 -0.540 0.000 1.041 152 T CA -0.219 61.643 62.100 -0.396 0.000 1.007 152 T CB 0.964 69.662 68.868 -0.285 0.000 1.220 152 T HN 0.582 nan 8.240 nan 0.000 0.552 153 V N -1.126 118.643 119.914 -0.240 0.000 2.594 153 V HA 0.067 4.188 4.120 0.001 0.000 0.253 153 V C 2.741 178.772 176.094 -0.105 0.000 1.069 153 V CA 1.674 63.880 62.300 -0.156 0.000 1.082 153 V CB -1.967 29.825 31.823 -0.051 0.000 0.680 153 V HN 1.020 nan 8.190 nan 0.000 0.469 154 A N 0.276 123.044 122.820 -0.086 0.000 2.015 154 A HA -0.158 4.163 4.320 0.001 0.000 0.219 154 A C 2.008 179.598 177.584 0.010 0.000 1.163 154 A CA 1.654 53.721 52.037 0.050 0.000 0.646 154 A CB -0.603 18.427 19.000 0.050 0.000 0.806 154 A HN 0.604 nan 8.150 nan 0.000 0.448 155 D N 0.118 120.393 120.400 -0.209 0.000 2.149 155 D HA -0.019 4.621 4.640 0.001 0.000 0.201 155 D C 2.227 178.524 176.300 -0.005 0.000 0.972 155 D CA 1.251 55.171 54.000 -0.132 0.000 0.835 155 D CB -0.155 40.366 40.800 -0.464 0.000 0.966 155 D HN 0.439 nan 8.370 nan 0.000 0.476 156 A N 0.631 123.372 122.820 -0.131 0.000 1.933 156 A HA -0.218 4.103 4.320 0.001 0.000 0.218 156 A C 2.106 179.846 177.584 0.260 0.000 1.175 156 A CA 0.960 53.080 52.037 0.139 0.000 0.628 156 A CB -0.756 18.305 19.000 0.101 0.000 0.814 156 A HN 0.214 nan 8.150 nan 0.000 0.444 157 Y N -0.232 120.101 120.300 0.055 0.000 2.200 157 Y HA -0.090 4.461 4.550 0.001 0.000 0.290 157 Y C 2.064 178.003 175.900 0.065 0.000 1.137 157 Y CA 1.263 59.399 58.100 0.060 0.000 1.163 157 Y CB -0.673 37.827 38.460 0.067 0.000 0.988 157 Y HN 0.265 nan 8.280 nan 0.000 0.518 158 L N -0.505 120.833 121.223 0.192 0.000 2.093 158 L HA -0.162 4.179 4.340 0.001 0.000 0.208 158 L C 2.260 179.254 176.870 0.207 0.000 1.085 158 L CA 1.632 56.555 54.840 0.138 0.000 0.755 158 L CB -1.361 40.824 42.059 0.209 0.000 0.904 158 L HN 0.186 nan 8.230 nan 0.000 0.435 159 F N 0.065 120.103 119.950 0.146 0.000 2.126 159 F HA -0.239 4.289 4.527 0.001 0.000 0.299 159 F C 2.256 178.067 175.800 0.018 0.000 1.096 159 F CA 2.207 60.266 58.000 0.098 0.000 1.255 159 F CB -0.687 38.356 39.000 0.072 0.000 0.997 159 F HN 0.085 nan 8.300 nan 0.000 0.479 160 T N 1.483 116.098 114.554 0.102 0.000 2.684 160 T HA -0.201 4.149 4.350 0.001 0.000 0.267 160 T C 2.103 176.466 174.700 -0.562 0.000 1.036 160 T CA 1.914 63.948 62.100 -0.109 0.000 1.148 160 T CB -0.582 68.317 68.868 0.052 0.000 0.863 160 T HN 0.255 nan 8.240 nan 0.000 0.436 161 L N 0.856 121.754 121.223 -0.542 0.000 2.201 161 L HA -0.038 4.303 4.340 0.001 0.000 0.212 161 L C 2.734 179.410 176.870 -0.324 0.000 1.105 161 L CA 0.725 55.100 54.840 -0.775 0.000 0.775 161 L CB -0.478 41.337 42.059 -0.406 0.000 0.913 161 L HN 0.231 nan 8.230 nan 0.000 0.440 162 S N -0.856 114.760 115.700 -0.141 0.000 2.387 162 S HA -0.132 4.338 4.470 0.001 0.000 0.226 162 S C 1.909 176.405 174.600 -0.173 0.000 1.026 162 S CA 0.646 58.806 58.200 -0.067 0.000 0.972 162 S CB -0.109 63.063 63.200 -0.046 0.000 0.814 162 S HN 0.390 nan 8.310 nan 0.000 0.477 163 Q N 0.314 119.926 119.800 -0.313 0.000 2.197 163 Q HA -0.114 4.226 4.340 0.001 0.000 0.207 163 Q C 1.585 177.707 176.000 0.203 0.000 0.984 163 Q CA 1.128 56.843 55.803 -0.146 0.000 0.869 163 Q CB -0.437 28.210 28.738 -0.152 0.000 0.906 163 Q HN 0.689 nan 8.270 nan 0.000 0.426 164 W N 0.374 121.694 121.300 0.032 0.000 2.519 164 W HA 0.170 4.830 4.660 0.001 0.000 0.266 164 W C 2.277 178.932 176.519 0.227 0.000 1.253 164 W CA 0.077 57.517 57.345 0.159 0.000 1.274 164 W CB -1.292 28.065 29.460 -0.172 0.000 1.114 164 W HN 0.154 nan 8.180 nan 0.000 0.596 165 A N 1.794 124.828 122.820 0.357 0.000 1.894 165 A HA -0.264 4.056 4.320 0.001 0.000 0.220 165 A C 0.123 177.770 177.584 0.105 0.000 1.237 165 A CA 2.706 54.872 52.037 0.215 0.000 0.660 165 A CB -2.121 16.861 19.000 -0.030 0.000 0.835 165 A HN 0.161 nan 8.150 nan 0.000 0.461 166 P HA -0.138 nan 4.420 nan 0.000 0.216 166 P C 0.669 177.888 177.300 -0.135 0.000 1.150 166 P CA 1.710 64.734 63.100 -0.127 0.000 0.837 166 P CB -0.345 31.209 31.700 -0.243 0.000 0.786 167 H N -1.349 117.782 119.070 0.102 0.000 2.518 167 H HA -0.011 4.545 4.556 0.001 0.000 0.289 167 H C 1.231 176.583 175.328 0.040 0.000 1.051 167 H CA 1.058 57.162 56.048 0.093 0.000 1.280 167 H CB -0.402 29.454 29.762 0.156 0.000 1.380 167 H HN 0.097 nan 8.280 nan 0.000 0.566 168 V N -3.947 116.029 119.914 0.103 0.000 3.159 168 V HA 0.636 4.756 4.120 0.001 0.000 0.333 168 V C 1.114 177.200 176.094 -0.013 0.000 1.424 168 V CA -0.111 62.178 62.300 -0.017 0.000 1.125 168 V CB -0.179 31.567 31.823 -0.127 0.000 1.075 168 V HN 0.320 nan 8.190 nan 0.000 0.482 169 A N 0.452 123.270 122.820 -0.003 0.000 2.791 169 A HA -0.195 4.125 4.320 0.001 0.000 0.292 169 A C -0.167 177.402 177.584 -0.026 0.000 1.487 169 A CA 1.233 53.258 52.037 -0.020 0.000 0.760 169 A CB -2.011 16.976 19.000 -0.022 0.000 1.031 169 A HN 1.334 nan 8.150 nan 0.000 0.503 170 L N 0.566 121.778 121.223 -0.018 0.000 2.265 170 L HA 0.686 5.026 4.340 0.001 0.000 0.289 170 L C -0.114 176.715 176.870 -0.068 0.000 1.033 170 L CA -0.383 54.431 54.840 -0.043 0.000 0.814 170 L CB 1.208 43.245 42.059 -0.037 0.000 1.203 170 L HN 0.346 nan 8.230 nan 0.000 0.423 171 D N 4.643 125.004 120.400 -0.064 0.000 2.295 171 D HA 0.254 4.894 4.640 0.001 0.000 0.248 171 D C 0.124 176.372 176.300 -0.086 0.000 1.154 171 D CA 0.184 54.144 54.000 -0.065 0.000 0.857 171 D CB 0.808 41.583 40.800 -0.042 0.000 1.117 171 D HN 0.627 nan 8.370 nan 0.000 0.468 172 L N 2.998 124.157 121.223 -0.108 0.000 3.122 172 L HA 0.126 4.467 4.340 0.001 0.000 0.274 172 L C 1.874 178.707 176.870 -0.061 0.000 1.222 172 L CA -0.100 54.668 54.840 -0.119 0.000 1.028 172 L CB 0.364 42.274 42.059 -0.247 0.000 1.386 172 L HN 0.419 nan 8.230 nan 0.000 0.578 173 T N -4.245 110.282 114.554 -0.045 0.000 3.085 173 T HA -0.091 4.259 4.350 0.001 0.000 0.263 173 T C 1.144 175.834 174.700 -0.018 0.000 1.127 173 T CA 0.824 62.907 62.100 -0.028 0.000 1.103 173 T CB -0.194 68.658 68.868 -0.027 0.000 0.921 173 T HN 0.377 nan 8.240 nan 0.000 0.510 174 D N 1.242 121.635 120.400 -0.011 0.000 2.340 174 D HA 0.042 4.683 4.640 0.001 0.000 0.220 174 D C 0.655 176.961 176.300 0.011 0.000 1.039 174 D CA -0.041 53.958 54.000 -0.002 0.000 0.866 174 D CB -0.097 40.706 40.800 0.005 0.000 0.913 174 D HN 0.435 nan 8.370 nan 0.000 0.523 175 L N 2.185 123.419 121.223 0.018 0.000 2.475 175 L HA 0.159 4.500 4.340 0.001 0.000 0.253 175 L C 1.401 178.287 176.870 0.027 0.000 1.137 175 L CA -0.447 54.425 54.840 0.053 0.000 1.058 175 L CB 0.732 42.840 42.059 0.081 0.000 1.382 175 L HN -0.117 nan 8.230 nan 0.000 0.416 176 S N -0.898 114.772 115.700 -0.049 0.000 2.383 176 S HA -0.236 4.235 4.470 0.001 0.000 0.229 176 S C 1.594 176.117 174.600 -0.129 0.000 1.030 176 S CA 1.262 59.387 58.200 -0.125 0.000 1.002 176 S CB -0.413 62.653 63.200 -0.225 0.000 0.829 176 S HN 0.658 nan 8.310 nan 0.000 0.467 177 H N 1.007 120.097 119.070 0.032 0.000 2.353 177 H HA 0.121 4.678 4.556 0.001 0.000 0.300 177 H C 2.112 177.480 175.328 0.066 0.000 1.090 177 H CA 1.312 57.379 56.048 0.032 0.000 1.327 177 H CB -0.330 29.428 29.762 -0.007 0.000 1.383 177 H HN 0.273 nan 8.280 nan 0.000 0.508 178 L N 0.455 121.786 121.223 0.180 0.000 2.056 178 L HA -0.156 4.184 4.340 0.001 0.000 0.207 178 L C 1.938 178.943 176.870 0.225 0.000 1.078 178 L CA 1.509 56.460 54.840 0.184 0.000 0.749 178 L CB -0.291 41.865 42.059 0.162 0.000 0.901 178 L HN 0.168 nan 8.230 nan 0.000 0.433 179 Q N -0.104 119.773 119.800 0.129 0.000 2.084 179 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 179 Q C 1.934 178.003 176.000 0.114 0.000 0.978 179 Q CA 1.790 57.651 55.803 0.096 0.000 0.844 179 Q CB -0.498 28.262 28.738 0.036 0.000 0.898 179 Q HN 0.594 nan 8.270 nan 0.000 0.426 180 D N -0.570 119.897 120.400 0.111 0.000 2.144 180 D HA -0.145 4.496 4.640 0.001 0.000 0.200 180 D C 1.810 178.205 176.300 0.159 0.000 0.978 180 D CA 0.787 54.849 54.000 0.104 0.000 0.833 180 D CB -0.406 40.441 40.800 0.079 0.000 0.961 180 D HN 0.332 nan 8.370 nan 0.000 0.470 181 Y N 1.577 121.923 120.300 0.076 0.000 2.200 181 Y HA -0.122 4.429 4.550 0.001 0.000 0.290 181 Y C 2.118 178.101 175.900 0.138 0.000 1.137 181 Y CA 1.218 59.374 58.100 0.093 0.000 1.163 181 Y CB -0.366 38.147 38.460 0.088 0.000 0.988 181 Y HN -0.127 nan 8.280 nan 0.000 0.518 182 L N 0.141 121.481 121.223 0.196 0.000 2.017 182 L HA -0.213 4.128 4.340 0.001 0.000 0.208 182 L C 2.877 179.837 176.870 0.150 0.000 1.073 182 L CA 1.212 56.159 54.840 0.178 0.000 0.745 182 L CB -1.076 41.110 42.059 0.211 0.000 0.894 182 L HN 0.387 nan 8.230 nan 0.000 0.432 183 A N -0.006 122.875 122.820 0.103 0.000 1.940 183 A HA -0.247 4.073 4.320 0.001 0.000 0.219 183 A C 2.373 179.959 177.584 0.005 0.000 1.176 183 A CA 1.786 53.864 52.037 0.067 0.000 0.631 183 A CB -0.485 18.545 19.000 0.050 0.000 0.814 183 A HN 0.295 nan 8.150 nan 0.000 0.446 184 R N -0.575 119.907 120.500 -0.030 0.000 2.062 184 R HA -0.048 4.293 4.340 0.001 0.000 0.231 184 R C 2.008 178.212 176.300 -0.161 0.000 1.136 184 R CA 1.544 57.597 56.100 -0.078 0.000 0.948 184 R CB -0.339 29.929 30.300 -0.054 0.000 0.845 184 R HN 0.480 nan 8.270 nan 0.000 0.430 185 I N 0.757 121.180 120.570 -0.245 0.000 2.248 185 I HA -0.253 3.918 4.170 0.001 0.000 0.248 185 I C 2.312 178.148 176.117 -0.469 0.000 1.107 185 I CA 1.530 62.615 61.300 -0.358 0.000 1.373 185 I CB -1.388 36.373 38.000 -0.399 0.000 1.055 185 I HN 0.214 nan 8.210 nan 0.000 0.418 186 A N 0.994 123.616 122.820 -0.331 0.000 2.015 186 A HA -0.187 4.133 4.320 0.001 0.000 0.219 186 A C 2.012 179.507 177.584 -0.149 0.000 1.163 186 A CA 1.060 52.940 52.037 -0.261 0.000 0.646 186 A CB -0.640 18.411 19.000 0.085 0.000 0.806 186 A HN 0.688 nan 8.150 nan 0.000 0.448 187 Q N -0.218 119.497 119.800 -0.141 0.000 2.365 187 Q HA 0.163 4.504 4.340 0.001 0.000 0.203 187 Q C 0.148 176.046 176.000 -0.170 0.000 0.929 187 Q CA -0.189 55.535 55.803 -0.131 0.000 0.948 187 Q CB -0.044 28.629 28.738 -0.108 0.000 1.043 187 Q HN 0.458 nan 8.270 nan 0.000 0.505 188 R N 2.177 122.541 120.500 -0.226 0.000 2.389 188 R HA 0.086 4.426 4.340 0.001 0.000 0.295 188 R C -1.632 174.557 176.300 -0.184 0.000 1.075 188 R CA -1.664 54.281 56.100 -0.258 0.000 1.005 188 R CB 0.396 30.447 30.300 -0.416 0.000 0.987 188 R HN 0.019 nan 8.270 nan 0.000 0.452 189 P HA -0.230 nan 4.420 nan 0.000 0.216 189 P C 0.318 177.579 177.300 -0.066 0.000 1.157 189 P CA 1.462 64.509 63.100 -0.088 0.000 0.880 189 P CB 0.124 31.772 31.700 -0.087 0.000 0.791 190 N N -0.711 117.915 118.700 -0.124 0.000 2.309 190 N HA -0.071 4.669 4.740 0.001 0.000 0.182 190 N C 1.761 177.178 175.510 -0.157 0.000 1.018 190 N CA 0.834 53.811 53.050 -0.122 0.000 0.876 190 N CB -0.516 37.889 38.487 -0.136 0.000 0.972 190 N HN 0.079 nan 8.380 nan 0.000 0.434 191 V N 1.011 120.802 119.914 -0.204 0.000 2.346 191 V HA -0.148 3.973 4.120 0.001 0.000 0.244 191 V C 2.355 178.348 176.094 -0.168 0.000 1.037 191 V CA 1.166 63.321 62.300 -0.243 0.000 1.029 191 V CB -0.629 30.948 31.823 -0.409 0.000 0.663 191 V HN 0.421 nan 8.190 nan 0.000 0.454 192 H N 0.559 119.514 119.070 -0.192 0.000 2.352 192 H HA -0.168 4.388 4.556 0.001 0.000 0.299 192 H C 2.538 177.814 175.328 -0.086 0.000 1.097 192 H CA 2.120 58.097 56.048 -0.117 0.000 1.311 192 H CB 0.009 29.710 29.762 -0.102 0.000 1.377 192 H HN 0.512 nan 8.280 nan 0.000 0.504 193 S N 0.137 115.800 115.700 -0.062 0.000 2.423 193 S HA -0.027 4.444 4.470 0.001 0.000 0.231 193 S C 2.368 176.871 174.600 -0.162 0.000 1.014 193 S CA 0.898 59.045 58.200 -0.090 0.000 0.965 193 S CB -0.352 62.841 63.200 -0.011 0.000 0.785 193 S HN 0.540 nan 8.310 nan 0.000 0.495 194 A N 1.717 124.398 122.820 -0.232 0.000 1.897 194 A HA 0.206 4.527 4.320 0.001 0.000 0.215 194 A C 2.276 179.730 177.584 -0.216 0.000 1.181 194 A CA 1.243 53.036 52.037 -0.406 0.000 0.620 194 A CB -0.774 17.929 19.000 -0.496 0.000 0.821 194 A HN 0.563 nan 8.150 nan 0.000 0.443 195 L N -0.551 120.581 121.223 -0.150 0.000 2.017 195 L HA -0.164 4.176 4.340 0.001 0.000 0.208 195 L C 2.547 179.367 176.870 -0.083 0.000 1.073 195 L CA 1.119 55.920 54.840 -0.065 0.000 0.745 195 L CB -0.704 41.324 42.059 -0.052 0.000 0.894 195 L HN 0.231 nan 8.230 nan 0.000 0.432 196 V N -0.392 119.409 119.914 -0.189 0.000 2.233 196 V HA -0.329 3.792 4.120 0.001 0.000 0.247 196 V C 2.522 178.594 176.094 -0.036 0.000 1.050 196 V CA 2.529 64.746 62.300 -0.137 0.000 1.010 196 V CB -0.910 30.806 31.823 -0.179 0.000 0.637 196 V HN 0.488 nan 8.190 nan 0.000 0.444 197 T N -0.614 113.928 114.554 -0.019 0.000 2.897 197 T HA -0.194 4.157 4.350 0.001 0.000 0.271 197 T C 1.538 176.296 174.700 0.097 0.000 1.084 197 T CA 1.385 63.512 62.100 0.046 0.000 1.123 197 T CB -0.245 68.677 68.868 0.090 0.000 0.865 197 T HN 0.605 nan 8.240 nan 0.000 0.496 198 E N -0.393 119.873 120.200 0.110 0.000 2.472 198 E HA 0.269 4.619 4.350 0.001 0.000 0.196 198 E C 1.509 178.193 176.600 0.140 0.000 1.033 198 E CA 0.209 56.715 56.400 0.178 0.000 0.886 198 E CB 0.406 30.239 29.700 0.221 0.000 0.944 198 E HN 0.506 nan 8.360 nan 0.000 0.492 199 G N 1.414 110.265 108.800 0.083 0.000 2.159 199 G HA2 -0.243 3.717 3.960 0.001 0.000 0.227 199 G HA3 -0.243 3.717 3.960 0.001 0.000 0.227 199 G C 0.075 175.010 174.900 0.058 0.000 0.986 199 G CA -0.069 45.070 45.100 0.065 0.000 0.651 199 G HN 0.122 nan 8.290 nan 0.000 0.523 200 L N 0.547 121.806 121.223 0.060 0.000 2.295 200 L HA 0.833 5.174 4.340 0.001 0.000 0.285 200 L C 1.229 178.117 176.870 0.029 0.000 1.035 200 L CA -1.129 53.751 54.840 0.065 0.000 0.806 200 L CB 0.968 43.084 42.059 0.095 0.000 1.214 200 L HN 0.265 nan 8.230 nan 0.000 0.426 201 I N 0.000 120.591 120.570 0.035 0.000 2.984 201 I HA 0.000 4.171 4.170 0.001 0.000 0.288 201 I CA 0.000 61.309 61.300 0.015 0.000 1.566 201 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494