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 3glh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIRLYPEQLR AQLNEGLRAA YLLLGNDPLL LQESQDAVRQ VAAAQGFEEH DATA SEQUENCE HTFSIDPNTD WNAIFSLCQA MSLFASRQTL LLLLPENGPN AAINEQLLTL DATA SEQUENCE TGLLHDDLLL IVRGNKLSKA QENAAWFTAL ANRSVQVTCQ XPEQAQLPRW DATA SEQUENCE VAARAKQLNL ELDDAANQVL CYCYEGNLLA LAQALERLSL LWPDGKLTLP DATA SEQUENCE RVEQAVNDAA XFTPFHWVDA LLMGKSKRAL HILQQLRLEG SEPVILLRTL DATA SEQUENCE QRELLLLVNL KRQSAHTPLR ALFDKHRVWQ NRRGMMGEAL NRLSQTQLRQ DATA SEQUENCE AVQLLTRTEL TLKQDYGQSV WAELEGLSLL LCHKPLAD 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 0.000 176.243 176.300 -0.096 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.488 32.600 -0.187 0.000 1.302 2 I N 4.238 124.753 120.570 -0.092 0.000 2.680 2 I HA 0.063 4.233 4.170 0.001 0.000 0.286 2 I C 0.560 176.637 176.117 -0.066 0.000 1.144 2 I CA 0.439 61.699 61.300 -0.067 0.000 1.370 2 I CB 0.093 38.061 38.000 -0.054 0.000 1.420 2 I HN 0.586 nan 8.210 nan 0.000 0.540 3 R N 6.943 127.402 120.500 -0.069 0.000 2.298 3 R HA 0.521 4.862 4.340 0.001 0.000 0.310 3 R C -0.929 175.285 176.300 -0.144 0.000 1.068 3 R CA -0.467 55.579 56.100 -0.089 0.000 0.957 3 R CB 0.753 31.000 30.300 -0.088 0.000 1.003 3 R HN 0.435 nan 8.270 nan 0.000 0.454 4 L N 0.234 121.366 121.223 -0.152 0.000 2.568 4 L HA 0.512 4.852 4.340 0.001 0.000 0.257 4 L C -1.325 175.444 176.870 -0.169 0.000 1.024 4 L CA -1.304 53.423 54.840 -0.189 0.000 0.854 4 L CB 0.274 42.305 42.059 -0.046 0.000 1.460 4 L HN 0.237 nan 8.230 nan 0.000 0.409 5 Y N 0.211 120.541 120.300 0.051 0.000 2.301 5 Y HA 0.467 5.018 4.550 0.001 0.000 0.325 5 Y C -1.549 174.389 175.900 0.062 0.000 1.203 5 Y CA -1.768 56.365 58.100 0.055 0.000 1.255 5 Y CB 0.493 38.985 38.460 0.054 0.000 1.232 5 Y HN 0.525 nan 8.280 nan 0.000 0.501 6 P HA -0.227 nan 4.420 nan 0.000 0.218 6 P C 0.679 178.061 177.300 0.138 0.000 1.150 6 P CA 1.887 65.087 63.100 0.167 0.000 0.841 6 P CB 0.395 32.196 31.700 0.170 0.000 0.784 7 E N -0.776 119.517 120.200 0.155 0.000 2.107 7 E HA -0.142 4.208 4.350 0.001 0.000 0.191 7 E C 2.017 178.674 176.600 0.095 0.000 0.982 7 E CA 0.970 57.433 56.400 0.105 0.000 0.809 7 E CB -0.774 28.983 29.700 0.095 0.000 0.756 7 E HN 0.433 nan 8.360 nan 0.000 0.459 8 Q N 0.009 119.884 119.800 0.126 0.000 2.369 8 Q HA -0.054 4.286 4.340 0.001 0.000 0.206 8 Q C 1.928 177.974 176.000 0.077 0.000 0.963 8 Q CA 0.348 56.210 55.803 0.098 0.000 0.894 8 Q CB -0.067 28.737 28.738 0.111 0.000 0.965 8 Q HN 0.191 nan 8.270 nan 0.000 0.475 9 L N 1.110 122.381 121.223 0.079 0.000 1.989 9 L HA -0.216 4.124 4.340 0.001 0.000 0.211 9 L C 2.366 179.262 176.870 0.044 0.000 1.071 9 L CA 1.834 56.715 54.840 0.069 0.000 0.749 9 L CB -0.307 41.786 42.059 0.056 0.000 0.890 9 L HN -0.002 nan 8.230 nan 0.000 0.431 10 R N -0.196 120.321 120.500 0.028 0.000 2.127 10 R HA -0.111 4.230 4.340 0.001 0.000 0.238 10 R C 2.085 178.397 176.300 0.020 0.000 1.134 10 R CA 1.597 57.705 56.100 0.013 0.000 0.975 10 R CB -0.788 29.516 30.300 0.007 0.000 0.865 10 R HN 0.563 nan 8.270 nan 0.000 0.447 11 A N -0.200 122.638 122.820 0.030 0.000 1.897 11 A HA -0.130 4.190 4.320 0.001 0.000 0.215 11 A C 2.056 179.662 177.584 0.035 0.000 1.181 11 A CA 1.216 53.271 52.037 0.030 0.000 0.620 11 A CB -0.539 18.480 19.000 0.032 0.000 0.821 11 A HN 0.383 nan 8.150 nan 0.000 0.443 12 Q N -0.421 119.408 119.800 0.047 0.000 2.046 12 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 12 Q C 1.939 177.979 176.000 0.068 0.000 0.975 12 Q CA 1.448 57.286 55.803 0.058 0.000 0.836 12 Q CB -0.439 28.345 28.738 0.077 0.000 0.896 12 Q HN 0.437 nan 8.270 nan 0.000 0.428 13 L N 1.970 123.234 121.223 0.068 0.000 2.263 13 L HA -0.189 4.151 4.340 0.001 0.000 0.216 13 L C 1.806 178.699 176.870 0.038 0.000 1.111 13 L CA 1.484 56.356 54.840 0.053 0.000 0.773 13 L CB -0.674 41.383 42.059 -0.003 0.000 0.906 13 L HN 0.220 nan 8.230 nan 0.000 0.439 14 N N -0.720 117.999 118.700 0.032 0.000 2.216 14 N HA -0.116 4.625 4.740 0.001 0.000 0.183 14 N C 1.688 177.216 175.510 0.030 0.000 1.017 14 N CA 1.008 54.073 53.050 0.026 0.000 0.861 14 N CB 0.045 38.544 38.487 0.021 0.000 0.986 14 N HN 0.470 nan 8.380 nan 0.000 0.428 15 E N -0.629 119.592 120.200 0.034 0.000 2.028 15 E HA 0.116 4.467 4.350 0.001 0.000 0.191 15 E C 0.626 177.248 176.600 0.037 0.000 0.988 15 E CA 0.869 57.288 56.400 0.031 0.000 0.799 15 E CB 0.047 29.765 29.700 0.029 0.000 0.755 15 E HN 0.250 nan 8.360 nan 0.000 0.447 16 G N 0.303 109.133 108.800 0.049 0.000 2.658 16 G HA2 0.344 4.304 3.960 0.001 0.000 0.301 16 G HA3 0.344 4.304 3.960 0.001 0.000 0.301 16 G C -1.801 173.152 174.900 0.087 0.000 1.481 16 G CA -1.001 44.133 45.100 0.057 0.000 0.931 16 G HN 0.034 nan 8.290 nan 0.000 0.573 17 L N 2.189 123.471 121.223 0.098 0.000 2.410 17 L HA 0.510 4.850 4.340 0.001 0.000 0.273 17 L C 0.958 177.909 176.870 0.135 0.000 1.152 17 L CA -0.195 54.739 54.840 0.158 0.000 0.855 17 L CB 0.298 42.407 42.059 0.084 0.000 1.129 17 L HN 0.539 nan 8.230 nan 0.000 0.463 18 R N 3.053 123.639 120.500 0.142 0.000 2.527 18 R HA 0.470 4.810 4.340 0.001 0.000 0.243 18 R C 0.927 177.184 176.300 -0.071 0.000 1.206 18 R CA 0.104 56.155 56.100 -0.082 0.000 1.134 18 R CB 0.311 30.413 30.300 -0.330 0.000 1.347 18 R HN 0.814 nan 8.270 nan 0.000 0.580 19 A N 0.427 123.176 122.820 -0.119 0.000 1.855 19 A HA 0.154 4.474 4.320 0.001 0.000 0.215 19 A C 0.651 178.196 177.584 -0.066 0.000 1.191 19 A CA 1.733 53.732 52.037 -0.062 0.000 0.613 19 A CB -0.129 18.840 19.000 -0.053 0.000 0.829 19 A HN 0.638 nan 8.150 nan 0.000 0.442 20 A N -2.285 120.430 122.820 -0.173 0.000 2.515 20 A HA 0.673 4.993 4.320 0.001 0.000 0.298 20 A C -1.663 175.740 177.584 -0.301 0.000 1.059 20 A CA -0.441 51.534 52.037 -0.104 0.000 0.698 20 A CB 0.767 19.752 19.000 -0.026 0.000 1.289 20 A HN 0.292 nan 8.150 nan 0.000 0.404 21 Y N 1.117 121.415 120.300 -0.004 0.000 2.326 21 Y HA 0.529 5.079 4.550 0.001 0.000 0.329 21 Y C -0.302 175.619 175.900 0.034 0.000 0.973 21 Y CA -0.387 57.714 58.100 0.002 0.000 1.162 21 Y CB 1.881 40.334 38.460 -0.012 0.000 1.147 21 Y HN 0.539 nan 8.280 nan 0.000 0.456 22 L N 5.463 126.775 121.223 0.148 0.000 2.282 22 L HA 0.519 4.860 4.340 0.001 0.000 0.288 22 L C -0.755 176.210 176.870 0.159 0.000 1.033 22 L CA -0.764 54.179 54.840 0.171 0.000 0.807 22 L CB 1.224 43.407 42.059 0.207 0.000 1.209 22 L HN 0.513 nan 8.230 nan 0.000 0.423 23 L N 5.800 127.107 121.223 0.140 0.000 2.297 23 L HA 0.467 4.807 4.340 0.001 0.000 0.277 23 L C -0.643 176.289 176.870 0.103 0.000 1.040 23 L CA -0.240 54.666 54.840 0.110 0.000 0.867 23 L CB 0.686 42.795 42.059 0.083 0.000 1.244 23 L HN 0.485 nan 8.230 nan 0.000 0.433 24 L N 3.523 124.812 121.223 0.109 0.000 2.276 24 L HA 0.915 5.256 4.340 0.001 0.000 0.286 24 L C 0.557 177.471 176.870 0.073 0.000 1.024 24 L CA -0.234 54.666 54.840 0.101 0.000 0.826 24 L CB 1.349 43.485 42.059 0.128 0.000 1.211 24 L HN 0.705 nan 8.230 nan 0.000 0.422 25 G N 2.090 110.923 108.800 0.055 0.000 2.321 25 G HA2 0.081 4.041 3.960 0.001 0.000 0.296 25 G HA3 0.081 4.041 3.960 0.001 0.000 0.296 25 G C -0.471 174.441 174.900 0.021 0.000 1.287 25 G CA -0.167 44.956 45.100 0.038 0.000 0.846 25 G HN 0.482 nan 8.290 nan 0.000 0.508 26 N N -0.747 117.957 118.700 0.007 0.000 2.227 26 N HA 0.135 4.876 4.740 0.001 0.000 0.196 26 N C -0.191 175.311 175.510 -0.014 0.000 1.142 26 N CA 0.180 53.228 53.050 -0.004 0.000 0.887 26 N CB 0.561 39.043 38.487 -0.009 0.000 1.022 26 N HN 0.350 nan 8.380 nan 0.000 0.500 27 D N 1.791 122.179 120.400 -0.019 0.000 2.339 27 D HA 0.209 4.849 4.640 0.001 0.000 0.256 27 D C -1.536 174.756 176.300 -0.013 0.000 1.214 27 D CA -2.014 51.967 54.000 -0.033 0.000 0.877 27 D CB 1.666 42.430 40.800 -0.059 0.000 1.111 27 D HN 0.009 nan 8.370 nan 0.000 0.478 28 P HA -0.142 nan 4.420 nan 0.000 0.215 28 P C 1.521 178.826 177.300 0.008 0.000 1.153 28 P CA 0.519 63.617 63.100 -0.003 0.000 0.853 28 P CB 0.264 31.961 31.700 -0.006 0.000 0.788 29 L N -1.166 120.065 121.223 0.013 0.000 2.005 29 L HA -0.118 4.222 4.340 0.001 0.000 0.207 29 L C 2.261 179.165 176.870 0.055 0.000 1.072 29 L CA 1.661 56.527 54.840 0.043 0.000 0.744 29 L CB -1.155 40.952 42.059 0.079 0.000 0.895 29 L HN -0.148 nan 8.230 nan 0.000 0.433 30 L N -1.033 120.222 121.223 0.053 0.000 2.013 30 L HA -0.292 4.048 4.340 0.001 0.000 0.212 30 L C 2.584 179.485 176.870 0.052 0.000 1.073 30 L CA 1.609 56.490 54.840 0.069 0.000 0.753 30 L CB -0.737 41.354 42.059 0.053 0.000 0.890 30 L HN 0.346 nan 8.230 nan 0.000 0.432 31 L N -0.883 120.361 121.223 0.035 0.000 1.989 31 L HA -0.270 4.070 4.340 0.001 0.000 0.211 31 L C 2.927 179.808 176.870 0.018 0.000 1.071 31 L CA 1.408 56.266 54.840 0.029 0.000 0.749 31 L CB -0.621 41.450 42.059 0.020 0.000 0.890 31 L HN 0.391 nan 8.230 nan 0.000 0.431 32 Q N -0.036 119.771 119.800 0.013 0.000 2.061 32 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 32 Q C 2.083 178.082 176.000 -0.002 0.000 0.984 32 Q CA 1.701 57.505 55.803 0.001 0.000 0.846 32 Q CB -0.204 28.535 28.738 0.002 0.000 0.902 32 Q HN 0.618 nan 8.270 nan 0.000 0.421 33 E N 0.107 120.316 120.200 0.016 0.000 2.077 33 E HA -0.106 4.244 4.350 0.001 0.000 0.193 33 E C 2.174 178.773 176.600 -0.002 0.000 0.989 33 E CA 1.129 57.537 56.400 0.013 0.000 0.800 33 E CB 0.015 29.739 29.700 0.040 0.000 0.746 33 E HN 0.196 nan 8.360 nan 0.000 0.452 34 S N 1.231 116.936 115.700 0.008 0.000 2.368 34 S HA -0.225 4.245 4.470 0.001 0.000 0.224 34 S C 2.041 176.610 174.600 -0.052 0.000 1.029 34 S CA 1.148 59.344 58.200 -0.007 0.000 0.988 34 S CB -0.242 62.974 63.200 0.027 0.000 0.838 34 S HN 0.269 nan 8.310 nan 0.000 0.462 35 Q N 1.021 120.797 119.800 -0.040 0.000 2.030 35 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 35 Q C 1.253 177.197 176.000 -0.094 0.000 0.986 35 Q CA 1.827 57.591 55.803 -0.065 0.000 0.843 35 Q CB -0.187 28.526 28.738 -0.042 0.000 0.904 35 Q HN 0.383 nan 8.270 nan 0.000 0.420 36 D N 0.063 120.420 120.400 -0.072 0.000 2.144 36 D HA -0.146 4.494 4.640 0.001 0.000 0.199 36 D C 1.687 177.936 176.300 -0.085 0.000 0.984 36 D CA 1.345 55.300 54.000 -0.076 0.000 0.834 36 D CB -0.316 40.454 40.800 -0.049 0.000 0.955 36 D HN 0.424 nan 8.370 nan 0.000 0.465 37 A N 0.535 123.305 122.820 -0.084 0.000 1.933 37 A HA -0.123 4.198 4.320 0.001 0.000 0.218 37 A C 2.506 179.997 177.584 -0.156 0.000 1.175 37 A CA 1.169 53.150 52.037 -0.094 0.000 0.628 37 A CB -0.664 18.292 19.000 -0.073 0.000 0.814 37 A HN 0.142 nan 8.150 nan 0.000 0.444 38 V N -0.128 119.648 119.914 -0.230 0.000 2.229 38 V HA -0.257 3.864 4.120 0.001 0.000 0.243 38 V C 2.612 178.559 176.094 -0.245 0.000 1.042 38 V CA 2.222 64.303 62.300 -0.364 0.000 1.000 38 V CB -0.839 30.692 31.823 -0.486 0.000 0.637 38 V HN 0.516 nan 8.190 nan 0.000 0.446 39 R N -0.317 120.071 120.500 -0.186 0.000 2.091 39 R HA -0.224 4.117 4.340 0.001 0.000 0.238 39 R C 2.482 178.742 176.300 -0.067 0.000 1.136 39 R CA 1.726 57.747 56.100 -0.131 0.000 0.959 39 R CB -0.478 29.706 30.300 -0.193 0.000 0.856 39 R HN 0.525 nan 8.270 nan 0.000 0.437 40 Q N 0.866 120.623 119.800 -0.071 0.000 2.135 40 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 40 Q C 1.899 177.888 176.000 -0.018 0.000 0.981 40 Q CA 1.553 57.336 55.803 -0.032 0.000 0.856 40 Q CB 0.034 28.750 28.738 -0.036 0.000 0.902 40 Q HN 0.234 nan 8.270 nan 0.000 0.425 41 V N 0.773 120.656 119.914 -0.051 0.000 2.591 41 V HA -0.145 3.976 4.120 0.001 0.000 0.249 41 V C 2.338 178.424 176.094 -0.013 0.000 1.053 41 V CA 1.366 63.643 62.300 -0.037 0.000 1.068 41 V CB -0.584 31.196 31.823 -0.072 0.000 0.689 41 V HN 0.435 nan 8.190 nan 0.000 0.462 42 A N 0.136 122.927 122.820 -0.048 0.000 1.854 42 A HA 0.002 4.322 4.320 0.001 0.000 0.214 42 A C 2.386 180.093 177.584 0.206 0.000 1.192 42 A CA 1.556 53.569 52.037 -0.040 0.000 0.611 42 A CB -0.887 17.952 19.000 -0.268 0.000 0.832 42 A HN 0.537 nan 8.150 nan 0.000 0.442 43 A N -0.237 122.703 122.820 0.199 0.000 2.131 43 A HA 0.142 4.462 4.320 0.001 0.000 0.220 43 A C 2.270 179.945 177.584 0.151 0.000 1.158 43 A CA 1.925 54.094 52.037 0.220 0.000 0.665 43 A CB -0.751 18.378 19.000 0.214 0.000 0.795 43 A HN 1.019 nan 8.150 nan 0.000 0.460 44 A N -1.157 121.736 122.820 0.122 0.000 1.968 44 A HA -0.071 4.249 4.320 0.001 0.000 0.217 44 A C 2.134 179.783 177.584 0.107 0.000 1.169 44 A CA 1.317 53.408 52.037 0.089 0.000 0.638 44 A CB -0.262 18.775 19.000 0.062 0.000 0.812 44 A HN 0.520 nan 8.150 nan 0.000 0.446 45 Q N -1.101 118.804 119.800 0.175 0.000 1.946 45 Q HA 0.075 4.416 4.340 0.001 0.000 0.199 45 Q C 1.466 177.533 176.000 0.112 0.000 0.979 45 Q CA 1.751 57.669 55.803 0.193 0.000 0.834 45 Q CB -0.484 28.488 28.738 0.390 0.000 0.899 45 Q HN 0.775 nan 8.270 nan 0.000 0.431 46 G N -1.059 107.811 108.800 0.116 0.000 4.755 46 G HA2 0.031 3.992 3.960 0.001 0.000 0.220 46 G HA3 0.031 3.992 3.960 0.001 0.000 0.220 46 G C -0.702 174.103 174.900 -0.158 0.000 0.675 46 G CA -0.661 44.407 45.100 -0.054 0.000 1.040 46 G HN 0.096 nan 8.290 nan 0.000 0.727 47 F N 3.265 123.202 119.950 -0.022 0.000 2.651 47 F HA 0.238 4.766 4.527 0.001 0.000 0.347 47 F C 1.878 177.531 175.800 -0.244 0.000 1.284 47 F CA 0.213 58.160 58.000 -0.088 0.000 1.175 47 F CB 0.457 39.437 39.000 -0.033 0.000 1.542 47 F HN 0.465 nan 8.300 nan 0.000 0.661 48 E N 0.103 120.226 120.200 -0.127 0.000 2.016 48 E HA -0.077 4.273 4.350 0.001 0.000 0.190 48 E C 0.189 176.588 176.600 -0.335 0.000 0.985 48 E CA 0.515 56.821 56.400 -0.157 0.000 0.802 48 E CB -0.161 29.513 29.700 -0.044 0.000 0.762 48 E HN 0.246 nan 8.360 nan 0.000 0.448 49 E N 1.257 121.285 120.200 -0.288 0.000 2.373 49 E HA 0.167 4.518 4.350 0.001 0.000 0.267 49 E C -0.473 175.840 176.600 -0.479 0.000 1.032 49 E CA 0.140 56.299 56.400 -0.401 0.000 0.889 49 E CB 0.756 30.075 29.700 -0.634 0.000 0.984 49 E HN 0.323 nan 8.360 nan 0.000 0.425 50 H N 1.466 120.444 119.070 -0.152 0.000 2.806 50 H HA 0.448 5.004 4.556 0.001 0.000 0.367 50 H C -0.463 174.876 175.328 0.019 0.000 1.136 50 H CA -0.366 55.653 56.048 -0.049 0.000 1.178 50 H CB 1.365 31.138 29.762 0.018 0.000 1.718 50 H HN 0.535 nan 8.280 nan 0.000 0.540 51 H N 0.174 119.316 119.070 0.121 0.000 2.980 51 H HA 0.456 5.013 4.556 0.001 0.000 0.367 51 H C -0.573 174.799 175.328 0.074 0.000 1.206 51 H CA -0.938 55.148 56.048 0.065 0.000 1.126 51 H CB 2.822 32.599 29.762 0.026 0.000 1.838 51 H HN 0.661 nan 8.280 nan 0.000 0.552 52 T N -0.201 114.461 114.554 0.180 0.000 3.032 52 T HA 0.475 4.825 4.350 0.001 0.000 0.312 52 T C -1.546 173.237 174.700 0.139 0.000 1.078 52 T CA -0.765 61.407 62.100 0.120 0.000 1.028 52 T CB 1.178 70.081 68.868 0.058 0.000 1.091 52 T HN 0.367 nan 8.240 nan 0.000 0.457 53 F N 3.037 122.965 119.950 -0.036 0.000 2.557 53 F HA 0.628 5.155 4.527 0.001 0.000 0.316 53 F C -0.557 175.199 175.800 -0.074 0.000 1.141 53 F CA -0.546 57.415 58.000 -0.065 0.000 0.922 53 F CB 2.146 41.107 39.000 -0.066 0.000 1.194 53 F HN 0.780 nan 8.300 nan 0.000 0.443 54 S N 6.709 122.017 115.700 -0.653 0.000 2.438 54 S HA 0.643 5.113 4.470 0.001 0.000 0.293 54 S C -0.430 173.770 174.600 -0.667 0.000 1.141 54 S CA -0.645 57.255 58.200 -0.499 0.000 1.080 54 S CB 0.934 63.937 63.200 -0.329 0.000 0.978 54 S HN 0.521 nan 8.310 nan 0.000 0.479 55 I N 3.099 123.442 120.570 -0.378 0.000 2.371 55 I HA 0.366 4.537 4.170 0.001 0.000 0.290 55 I C 0.142 176.120 176.117 -0.232 0.000 1.028 55 I CA -0.096 61.034 61.300 -0.284 0.000 1.345 55 I CB 0.635 38.527 38.000 -0.180 0.000 1.407 55 I HN 0.529 nan 8.210 nan 0.000 0.501 56 D N 7.072 127.340 120.400 -0.220 0.000 2.423 56 D HA 0.341 4.982 4.640 0.001 0.000 0.235 56 D C -1.985 174.226 176.300 -0.148 0.000 1.011 56 D CA -1.652 52.248 54.000 -0.166 0.000 0.963 56 D CB 2.353 43.057 40.800 -0.160 0.000 1.349 56 D HN 0.131 nan 8.370 nan 0.000 0.508 57 P HA 0.089 nan 4.420 nan 0.000 0.241 57 P C 0.596 177.836 177.300 -0.099 0.000 1.191 57 P CA 0.577 63.617 63.100 -0.100 0.000 0.771 57 P CB 0.452 32.111 31.700 -0.068 0.000 0.929 58 N N -1.597 117.043 118.700 -0.101 0.000 2.392 58 N HA 0.012 4.753 4.740 0.001 0.000 0.177 58 N C 0.414 175.865 175.510 -0.099 0.000 1.066 58 N CA 0.643 53.641 53.050 -0.086 0.000 0.895 58 N CB -0.520 37.922 38.487 -0.075 0.000 0.988 58 N HN 0.096 nan 8.380 nan 0.000 0.457 59 T N 2.238 116.712 114.554 -0.134 0.000 2.928 59 T HA 0.006 4.357 4.350 0.001 0.000 0.305 59 T C 0.211 174.820 174.700 -0.152 0.000 1.035 59 T CA 0.142 62.165 62.100 -0.128 0.000 1.145 59 T CB 0.930 69.716 68.868 -0.137 0.000 0.963 59 T HN 0.029 nan 8.240 nan 0.000 0.545 60 D N 1.081 121.428 120.400 -0.089 0.000 2.362 60 D HA 0.029 4.670 4.640 0.001 0.000 0.242 60 D C 0.586 176.800 176.300 -0.144 0.000 1.132 60 D CA -0.107 53.851 54.000 -0.069 0.000 0.907 60 D CB 0.942 41.751 40.800 0.014 0.000 1.195 60 D HN 0.700 nan 8.370 nan 0.000 0.429 61 W N 1.000 122.208 121.300 -0.152 0.000 2.425 61 W HA -0.128 4.533 4.660 0.001 0.000 0.277 61 W C 2.123 178.364 176.519 -0.463 0.000 1.231 61 W CA 0.074 57.186 57.345 -0.388 0.000 1.248 61 W CB 0.050 29.322 29.460 -0.314 0.000 1.117 61 W HN 0.417 nan 8.180 nan 0.000 0.568 62 N N 0.306 119.067 118.700 0.101 0.000 2.309 62 N HA -0.112 4.629 4.740 0.001 0.000 0.182 62 N C 1.590 177.148 175.510 0.081 0.000 1.018 62 N CA 1.582 54.727 53.050 0.158 0.000 0.876 62 N CB -0.364 38.218 38.487 0.157 0.000 0.972 62 N HN 0.075 nan 8.380 nan 0.000 0.434 63 A N -0.200 122.629 122.820 0.014 0.000 1.930 63 A HA 0.065 4.386 4.320 0.001 0.000 0.215 63 A C 2.156 179.672 177.584 -0.112 0.000 1.176 63 A CA 0.570 52.622 52.037 0.024 0.000 0.632 63 A CB -0.394 18.689 19.000 0.139 0.000 0.819 63 A HN 0.229 nan 8.150 nan 0.000 0.445 64 I N -1.085 119.364 120.570 -0.202 0.000 2.179 64 I HA -0.214 3.956 4.170 0.001 0.000 0.242 64 I C 2.131 178.187 176.117 -0.102 0.000 1.088 64 I CA 1.328 62.456 61.300 -0.287 0.000 1.357 64 I CB -0.420 37.347 38.000 -0.388 0.000 1.051 64 I HN 0.304 nan 8.210 nan 0.000 0.409 65 F N -0.160 119.851 119.950 0.102 0.000 2.146 65 F HA -0.179 4.348 4.527 0.001 0.000 0.298 65 F C 2.919 178.728 175.800 0.016 0.000 1.096 65 F CA 1.393 59.441 58.000 0.080 0.000 1.275 65 F CB -1.573 37.490 39.000 0.105 0.000 1.008 65 F HN 0.050 nan 8.300 nan 0.000 0.480 66 S N 0.231 116.035 115.700 0.172 0.000 2.383 66 S HA -0.193 4.277 4.470 0.001 0.000 0.229 66 S C 2.140 176.743 174.600 0.005 0.000 1.030 66 S CA 1.177 59.425 58.200 0.080 0.000 1.002 66 S CB -0.557 62.675 63.200 0.053 0.000 0.829 66 S HN 0.273 nan 8.310 nan 0.000 0.467 67 L N 1.376 122.539 121.223 -0.101 0.000 2.027 67 L HA 0.024 4.365 4.340 0.001 0.000 0.206 67 L C 2.546 179.382 176.870 -0.056 0.000 1.074 67 L CA 1.849 56.575 54.840 -0.190 0.000 0.745 67 L CB -1.169 40.575 42.059 -0.526 0.000 0.898 67 L HN 0.448 nan 8.230 nan 0.000 0.433 68 C N -0.344 118.960 119.300 0.006 0.000 2.401 68 C HA -0.221 4.239 4.460 0.001 0.000 0.276 68 C C 2.731 177.771 174.990 0.084 0.000 1.233 68 C CA 1.176 60.240 59.018 0.076 0.000 1.753 68 C CB -1.081 26.754 27.740 0.158 0.000 2.029 68 C HN 0.620 nan 8.230 nan 0.000 0.478 69 Q N 0.386 120.235 119.800 0.082 0.000 2.084 69 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 69 Q C 2.551 178.599 176.000 0.081 0.000 0.978 69 Q CA 1.722 57.569 55.803 0.074 0.000 0.844 69 Q CB -0.335 28.443 28.738 0.067 0.000 0.898 69 Q HN 0.775 nan 8.270 nan 0.000 0.426 70 A N 0.999 123.862 122.820 0.071 0.000 1.858 70 A HA -0.202 4.118 4.320 0.001 0.000 0.216 70 A C 2.069 179.737 177.584 0.140 0.000 1.190 70 A CA 1.494 53.587 52.037 0.093 0.000 0.617 70 A CB -0.390 18.646 19.000 0.059 0.000 0.827 70 A HN 0.231 nan 8.150 nan 0.000 0.443 71 M N 0.897 120.575 119.600 0.130 0.000 2.132 71 M HA -0.106 4.375 4.480 0.001 0.000 0.263 71 M C 2.441 178.862 176.300 0.202 0.000 1.065 71 M CA 2.076 57.476 55.300 0.167 0.000 1.122 71 M CB -1.898 30.783 32.600 0.135 0.000 1.365 71 M HN 0.648 nan 8.290 nan 0.000 0.411 72 S N 0.405 116.196 115.700 0.153 0.000 2.406 72 S HA -0.014 4.456 4.470 0.001 0.000 0.228 72 S C 1.899 176.564 174.600 0.108 0.000 1.020 72 S CA 0.769 59.045 58.200 0.127 0.000 0.965 72 S CB -0.790 62.461 63.200 0.086 0.000 0.798 72 S HN 0.529 nan 8.310 nan 0.000 0.488 73 L N -0.107 121.189 121.223 0.122 0.000 2.591 73 L HA 0.389 4.730 4.340 0.001 0.000 0.228 73 L C 0.473 177.426 176.870 0.139 0.000 1.133 73 L CA -0.171 54.730 54.840 0.101 0.000 0.880 73 L CB -0.284 41.828 42.059 0.088 0.000 1.033 73 L HN 0.261 nan 8.230 nan 0.000 0.450 74 F N 0.657 120.627 119.950 0.034 0.000 2.420 74 F HA 0.369 4.896 4.527 0.001 0.000 0.352 74 F C 1.207 177.017 175.800 0.017 0.000 1.108 74 F CA -0.827 57.185 58.000 0.021 0.000 1.162 74 F CB 1.299 40.309 39.000 0.017 0.000 1.118 74 F HN -0.133 nan 8.300 nan 0.000 0.510 75 A N 3.736 126.157 122.820 -0.664 0.000 2.066 75 A HA 0.107 4.427 4.320 0.001 0.000 0.218 75 A C 0.991 178.279 177.584 -0.493 0.000 1.157 75 A CA 1.182 52.929 52.037 -0.483 0.000 0.670 75 A CB -0.686 18.102 19.000 -0.354 0.000 0.804 75 A HN 0.708 nan 8.150 nan 0.000 0.453 76 S N -1.434 113.767 115.700 -0.833 0.000 2.806 76 S HA 0.593 5.063 4.470 0.001 0.000 0.315 76 S C -0.281 174.225 174.600 -0.157 0.000 1.127 76 S CA -0.960 57.000 58.200 -0.400 0.000 0.918 76 S CB 0.567 63.557 63.200 -0.350 0.000 1.240 76 S HN 0.329 nan 8.310 nan 0.000 0.552 77 R N 1.765 122.111 120.500 -0.256 0.000 2.486 77 R HA 0.068 4.409 4.340 0.001 0.000 0.304 77 R C 0.221 176.415 176.300 -0.177 0.000 0.913 77 R CA 0.501 56.291 56.100 -0.517 0.000 1.124 77 R CB -0.507 29.112 30.300 -1.136 0.000 0.891 77 R HN 0.780 nan 8.270 nan 0.000 0.410 78 Q N 0.569 120.422 119.800 0.089 0.000 2.553 78 Q HA 0.548 4.888 4.340 0.001 0.000 0.293 78 Q C -1.280 174.923 176.000 0.338 0.000 1.038 78 Q CA -1.082 54.828 55.803 0.180 0.000 0.777 78 Q CB 2.124 30.904 28.738 0.070 0.000 1.487 78 Q HN 0.329 nan 8.270 nan 0.000 0.426 79 T N 1.142 115.796 114.554 0.167 0.000 2.907 79 T HA 0.674 5.024 4.350 0.001 0.000 0.292 79 T C -1.580 173.193 174.700 0.122 0.000 1.043 79 T CA -0.649 61.553 62.100 0.171 0.000 1.003 79 T CB 1.429 70.468 68.868 0.284 0.000 1.084 79 T HN 0.509 nan 8.240 nan 0.000 0.483 80 L N 2.954 124.247 121.223 0.118 0.000 2.438 80 L HA 0.743 5.084 4.340 0.001 0.000 0.270 80 L C -1.853 175.084 176.870 0.112 0.000 0.972 80 L CA -0.920 54.000 54.840 0.134 0.000 0.831 80 L CB 1.712 43.842 42.059 0.119 0.000 1.273 80 L HN 0.585 nan 8.230 nan 0.000 0.405 81 L N 5.636 126.930 121.223 0.118 0.000 2.294 81 L HA 0.601 4.941 4.340 0.001 0.000 0.283 81 L C -1.486 175.434 176.870 0.083 0.000 1.015 81 L CA -0.205 54.685 54.840 0.083 0.000 0.831 81 L CB 1.137 43.231 42.059 0.059 0.000 1.217 81 L HN 0.558 nan 8.230 nan 0.000 0.420 82 L N 6.078 127.339 121.223 0.063 0.000 2.281 82 L HA 0.383 4.724 4.340 0.001 0.000 0.285 82 L C -0.379 176.488 176.870 -0.006 0.000 1.074 82 L CA 0.233 55.099 54.840 0.043 0.000 0.817 82 L CB 1.137 43.198 42.059 0.003 0.000 1.168 82 L HN 0.527 nan 8.230 nan 0.000 0.434 83 L N 5.037 126.237 121.223 -0.038 0.000 2.259 83 L HA 0.300 4.640 4.340 0.001 0.000 0.288 83 L C -0.228 176.586 176.870 -0.093 0.000 1.051 83 L CA -0.893 53.910 54.840 -0.061 0.000 0.824 83 L CB 0.920 42.932 42.059 -0.079 0.000 1.206 83 L HN 0.333 nan 8.230 nan 0.000 0.429 84 L N 5.870 127.048 121.223 -0.075 0.000 2.467 84 L HA 0.289 4.629 4.340 0.001 0.000 0.270 84 L C -1.749 175.074 176.870 -0.079 0.000 1.205 84 L CA -1.135 53.651 54.840 -0.089 0.000 0.828 84 L CB -0.195 41.832 42.059 -0.053 0.000 1.101 84 L HN 0.311 nan 8.230 nan 0.000 0.479 85 P HA 0.062 nan 4.420 nan 0.000 0.271 85 P C 0.336 177.607 177.300 -0.048 0.000 1.233 85 P CA -0.206 62.849 63.100 -0.076 0.000 0.789 85 P CB 0.458 32.112 31.700 -0.077 0.000 0.951 86 E N 0.482 120.656 120.200 -0.045 0.000 2.077 86 E HA -0.200 4.150 4.350 0.001 0.000 0.193 86 E C 1.316 177.904 176.600 -0.020 0.000 0.989 86 E CA 1.144 57.526 56.400 -0.030 0.000 0.800 86 E CB -0.279 29.403 29.700 -0.031 0.000 0.746 86 E HN 0.414 nan 8.360 nan 0.000 0.452 87 N N -0.028 118.659 118.700 -0.022 0.000 2.300 87 N HA 0.001 4.741 4.740 0.001 0.000 0.179 87 N C 0.789 176.296 175.510 -0.005 0.000 1.016 87 N CA 1.187 54.229 53.050 -0.013 0.000 0.876 87 N CB 0.669 39.146 38.487 -0.016 0.000 0.979 87 N HN 0.205 nan 8.380 nan 0.000 0.432 88 G N 0.549 109.344 108.800 -0.008 0.000 2.406 88 G HA2 -0.075 3.885 3.960 0.001 0.000 0.680 88 G HA3 -0.075 3.885 3.960 0.001 0.000 0.680 88 G C -3.090 171.811 174.900 0.002 0.000 1.338 88 G CA -1.016 44.090 45.100 0.010 0.000 0.941 88 G HN -0.074 nan 8.290 nan 0.000 0.633 89 P HA 0.193 nan 4.420 nan 0.000 0.267 89 P C -0.079 177.238 177.300 0.028 0.000 1.209 89 P CA -0.014 63.088 63.100 0.002 0.000 0.763 89 P CB 0.652 32.369 31.700 0.029 0.000 0.816 90 N N 2.587 121.286 118.700 -0.001 0.000 2.431 90 N HA 0.203 4.943 4.740 0.001 0.000 0.289 90 N C 1.331 176.861 175.510 0.033 0.000 1.277 90 N CA -0.388 52.669 53.050 0.011 0.000 0.972 90 N CB -0.646 37.835 38.487 -0.009 0.000 1.143 90 N HN 0.280 nan 8.380 nan 0.000 0.578 91 A N -0.433 122.409 122.820 0.037 0.000 1.883 91 A HA -0.062 4.258 4.320 0.001 0.000 0.217 91 A C 2.187 179.810 177.584 0.065 0.000 1.186 91 A CA 2.725 54.797 52.037 0.057 0.000 0.624 91 A CB -1.588 17.443 19.000 0.051 0.000 0.822 91 A HN 0.867 nan 8.150 nan 0.000 0.444 92 A N -0.310 122.532 122.820 0.037 0.000 1.873 92 A HA -0.026 4.294 4.320 0.001 0.000 0.215 92 A C 2.134 179.694 177.584 -0.039 0.000 1.186 92 A CA 1.384 53.438 52.037 0.028 0.000 0.616 92 A CB -0.600 18.393 19.000 -0.011 0.000 0.823 92 A HN 0.484 nan 8.150 nan 0.000 0.442 93 I N 0.483 121.003 120.570 -0.083 0.000 2.194 93 I HA -0.324 3.847 4.170 0.001 0.000 0.246 93 I C 1.914 177.966 176.117 -0.109 0.000 1.093 93 I CA 1.274 62.483 61.300 -0.150 0.000 1.355 93 I CB -0.524 37.387 38.000 -0.148 0.000 1.046 93 I HN 0.364 nan 8.210 nan 0.000 0.413 94 N N 0.751 119.467 118.700 0.027 0.000 2.247 94 N HA -0.227 4.513 4.740 0.001 0.000 0.189 94 N C 1.598 177.231 175.510 0.206 0.000 1.009 94 N CA 1.461 54.630 53.050 0.198 0.000 0.872 94 N CB -0.217 38.441 38.487 0.287 0.000 0.980 94 N HN 0.582 nan 8.380 nan 0.000 0.436 95 E N 0.701 120.995 120.200 0.156 0.000 2.060 95 E HA -0.047 4.304 4.350 0.001 0.000 0.189 95 E C 1.898 178.646 176.600 0.246 0.000 0.974 95 E CA 0.427 56.986 56.400 0.266 0.000 0.808 95 E CB -0.049 29.898 29.700 0.411 0.000 0.768 95 E HN 0.407 nan 8.360 nan 0.000 0.453 96 Q N 0.356 120.106 119.800 -0.083 0.000 2.170 96 Q HA -0.158 4.183 4.340 0.001 0.000 0.203 96 Q C 2.043 177.967 176.000 -0.127 0.000 0.976 96 Q CA 0.865 56.458 55.803 -0.350 0.000 0.858 96 Q CB 0.023 28.336 28.738 -0.709 0.000 0.907 96 Q HN 0.135 nan 8.270 nan 0.000 0.433 97 L N 0.397 121.533 121.223 -0.145 0.000 2.044 97 L HA -0.147 4.194 4.340 0.001 0.000 0.205 97 L C 2.078 178.983 176.870 0.059 0.000 1.075 97 L CA 1.330 56.060 54.840 -0.184 0.000 0.747 97 L CB -0.874 40.809 42.059 -0.627 0.000 0.903 97 L HN 0.315 nan 8.230 nan 0.000 0.435 98 L N -0.736 120.600 121.223 0.189 0.000 2.042 98 L HA -0.261 4.079 4.340 0.001 0.000 0.210 98 L C 2.210 179.211 176.870 0.218 0.000 1.076 98 L CA 2.104 57.102 54.840 0.264 0.000 0.749 98 L CB -0.818 41.407 42.059 0.276 0.000 0.893 98 L HN 0.339 nan 8.230 nan 0.000 0.432 99 T N 0.525 115.224 114.554 0.241 0.000 2.788 99 T HA -0.149 4.202 4.350 0.001 0.000 0.268 99 T C 2.056 176.870 174.700 0.190 0.000 1.044 99 T CA 1.184 63.442 62.100 0.263 0.000 1.139 99 T CB -0.099 69.025 68.868 0.427 0.000 0.867 99 T HN 0.298 nan 8.240 nan 0.000 0.454 100 L N 0.381 121.682 121.223 0.130 0.000 2.109 100 L HA -0.056 4.284 4.340 0.001 0.000 0.207 100 L C 2.925 179.860 176.870 0.108 0.000 1.086 100 L CA 1.089 55.980 54.840 0.086 0.000 0.760 100 L CB -1.031 41.040 42.059 0.019 0.000 0.910 100 L HN 0.250 nan 8.230 nan 0.000 0.437 101 T N -0.206 114.427 114.554 0.132 0.000 2.897 101 T HA -0.110 4.240 4.350 0.001 0.000 0.271 101 T C 1.381 176.157 174.700 0.128 0.000 1.084 101 T CA 1.285 63.473 62.100 0.146 0.000 1.123 101 T CB -0.226 68.767 68.868 0.208 0.000 0.865 101 T HN 0.516 nan 8.240 nan 0.000 0.496 102 G N 0.202 109.080 108.800 0.130 0.000 3.383 102 G HA2 0.283 4.244 3.960 0.001 0.000 0.251 102 G HA3 0.283 4.244 3.960 0.001 0.000 0.251 102 G C 0.765 175.737 174.900 0.120 0.000 1.203 102 G CA -0.178 44.992 45.100 0.117 0.000 0.852 102 G HN 0.452 nan 8.290 nan 0.000 0.531 103 L N 0.175 121.476 121.223 0.131 0.000 2.906 103 L HA 0.546 4.886 4.340 0.001 0.000 0.255 103 L C 0.683 177.674 176.870 0.202 0.000 1.166 103 L CA -0.308 54.621 54.840 0.149 0.000 0.977 103 L CB -0.192 41.944 42.059 0.129 0.000 1.313 103 L HN -0.017 nan 8.230 nan 0.000 0.549 104 L N 0.979 122.307 121.223 0.176 0.000 2.468 104 L HA 0.419 4.759 4.340 0.001 0.000 0.254 104 L C 0.083 177.124 176.870 0.285 0.000 1.171 104 L CA -0.465 54.475 54.840 0.166 0.000 0.809 104 L CB 0.565 42.684 42.059 0.100 0.000 1.155 104 L HN 0.350 nan 8.230 nan 0.000 0.473 105 H N -1.794 117.323 119.070 0.077 0.000 2.866 105 H HA 0.031 4.588 4.556 0.001 0.000 0.259 105 H C -0.796 174.588 175.328 0.094 0.000 1.442 105 H CA -0.663 55.427 56.048 0.070 0.000 1.156 105 H CB 0.230 30.027 29.762 0.059 0.000 1.785 105 H HN 0.512 nan 8.280 nan 0.000 0.456 106 D N 0.297 120.797 120.400 0.166 0.000 2.182 106 D HA -0.099 4.541 4.640 0.001 0.000 0.201 106 D C 0.364 176.727 176.300 0.105 0.000 0.986 106 D CA 1.528 55.597 54.000 0.115 0.000 0.847 106 D CB -0.088 40.792 40.800 0.133 0.000 0.942 106 D HN 0.393 nan 8.370 nan 0.000 0.467 107 D N -0.107 120.293 120.400 0.001 0.000 2.370 107 D HA 0.155 4.795 4.640 0.001 0.000 0.230 107 D C 0.080 176.311 176.300 -0.116 0.000 1.143 107 D CA -0.019 53.970 54.000 -0.019 0.000 0.834 107 D CB 0.358 41.185 40.800 0.044 0.000 0.944 107 D HN 0.154 nan 8.370 nan 0.000 0.504 108 L N 1.290 122.358 121.223 -0.259 0.000 2.514 108 L HA 0.301 4.642 4.340 0.001 0.000 0.257 108 L C -1.094 175.778 176.870 0.004 0.000 1.101 108 L CA -0.423 54.350 54.840 -0.112 0.000 0.911 108 L CB 1.225 43.102 42.059 -0.304 0.000 1.162 108 L HN -0.159 nan 8.230 nan 0.000 0.477 109 L N 3.961 125.236 121.223 0.087 0.000 2.360 109 L HA 0.260 4.601 4.340 0.001 0.000 0.276 109 L C -0.504 176.385 176.870 0.031 0.000 1.121 109 L CA -0.255 54.573 54.840 -0.020 0.000 0.845 109 L CB 1.298 43.201 42.059 -0.259 0.000 1.143 109 L HN 0.507 nan 8.230 nan 0.000 0.452 110 L N 6.718 127.974 121.223 0.054 0.000 2.322 110 L HA 0.607 4.948 4.340 0.001 0.000 0.279 110 L C -0.797 176.135 176.870 0.104 0.000 1.036 110 L CA 0.042 54.927 54.840 0.075 0.000 0.807 110 L CB 1.440 43.543 42.059 0.074 0.000 1.226 110 L HN 0.419 nan 8.230 nan 0.000 0.433 111 I N 5.474 126.103 120.570 0.097 0.000 2.512 111 I HA 0.419 4.589 4.170 0.001 0.000 0.287 111 I C -1.084 175.086 176.117 0.089 0.000 1.069 111 I CA -0.746 60.621 61.300 0.110 0.000 1.056 111 I CB 2.059 40.102 38.000 0.072 0.000 1.229 111 I HN 0.282 nan 8.210 nan 0.000 0.429 112 V N 6.205 126.183 119.914 0.105 0.000 2.581 112 V HA 0.662 4.783 4.120 0.001 0.000 0.303 112 V C -0.329 175.818 176.094 0.087 0.000 1.041 112 V CA -0.640 61.707 62.300 0.080 0.000 0.907 112 V CB 2.246 34.131 31.823 0.104 0.000 0.994 112 V HN 0.878 nan 8.190 nan 0.000 0.442 113 R N 2.382 122.914 120.500 0.053 0.000 2.548 113 R HA 0.838 5.178 4.340 0.001 0.000 0.280 113 R C -0.543 175.778 176.300 0.034 0.000 1.061 113 R CA -0.121 56.012 56.100 0.054 0.000 0.915 113 R CB 2.059 32.383 30.300 0.039 0.000 1.210 113 R HN 1.015 nan 8.270 nan 0.000 0.442 114 G N 1.623 110.453 108.800 0.050 0.000 2.489 114 G HA2 0.229 4.189 3.960 0.001 0.000 0.305 114 G HA3 0.229 4.189 3.960 0.001 0.000 0.305 114 G C -1.484 173.443 174.900 0.045 0.000 1.311 114 G CA -0.861 44.260 45.100 0.034 0.000 0.813 114 G HN 0.749 nan 8.290 nan 0.000 0.480 115 N N -0.042 118.678 118.700 0.034 0.000 2.322 115 N HA 0.357 5.097 4.740 0.001 0.000 0.270 115 N C 0.293 175.833 175.510 0.050 0.000 1.286 115 N CA -0.467 52.603 53.050 0.035 0.000 0.948 115 N CB 0.198 38.696 38.487 0.019 0.000 1.164 115 N HN 0.853 nan 8.380 nan 0.000 0.551 116 K N -0.143 120.280 120.400 0.039 0.000 2.448 116 K HA 0.133 4.453 4.320 0.001 0.000 0.278 116 K C -0.686 175.931 176.600 0.027 0.000 1.009 116 K CA -0.182 56.127 56.287 0.038 0.000 0.995 116 K CB 0.005 32.521 32.500 0.026 0.000 0.917 116 K HN 0.457 nan 8.250 nan 0.000 0.481 117 L N 2.627 123.861 121.223 0.019 0.000 2.399 117 L HA 0.203 4.544 4.340 0.001 0.000 0.266 117 L C 0.603 177.438 176.870 -0.059 0.000 1.114 117 L CA -0.892 53.943 54.840 -0.009 0.000 0.804 117 L CB 1.476 43.510 42.059 -0.041 0.000 1.146 117 L HN 0.902 nan 8.230 nan 0.000 0.451 118 S N 1.386 117.054 115.700 -0.054 0.000 2.592 118 S HA 0.135 4.606 4.470 0.001 0.000 0.271 118 S C 1.068 175.600 174.600 -0.114 0.000 1.326 118 S CA -0.805 57.357 58.200 -0.063 0.000 1.024 118 S CB 1.143 64.321 63.200 -0.037 0.000 0.921 118 S HN 0.696 nan 8.310 nan 0.000 0.527 119 K N 1.830 122.169 120.400 -0.102 0.000 2.293 119 K HA -0.169 4.152 4.320 0.001 0.000 0.204 119 K C 1.786 178.305 176.600 -0.134 0.000 1.045 119 K CA 1.699 57.911 56.287 -0.125 0.000 0.933 119 K CB -1.578 30.875 32.500 -0.079 0.000 0.736 119 K HN 0.690 nan 8.250 nan 0.000 0.463 120 A N 1.956 124.717 122.820 -0.098 0.000 1.843 120 A HA -0.109 4.211 4.320 0.001 0.000 0.213 120 A C 2.233 179.758 177.584 -0.099 0.000 1.202 120 A CA 0.904 52.895 52.037 -0.077 0.000 0.607 120 A CB -0.505 18.472 19.000 -0.039 0.000 0.847 120 A HN 0.407 nan 8.150 nan 0.000 0.445 121 Q N -0.155 119.594 119.800 -0.085 0.000 2.376 121 Q HA -0.193 4.147 4.340 0.001 0.000 0.211 121 Q C 1.349 177.207 176.000 -0.238 0.000 0.986 121 Q CA 1.401 57.170 55.803 -0.057 0.000 0.886 121 Q CB -0.168 28.577 28.738 0.012 0.000 0.927 121 Q HN 0.724 nan 8.270 nan 0.000 0.457 122 E N -0.122 119.825 120.200 -0.422 0.000 2.481 122 E HA -0.029 4.322 4.350 0.001 0.000 0.195 122 E C 0.993 177.268 176.600 -0.541 0.000 1.047 122 E CA -0.064 55.805 56.400 -0.884 0.000 0.867 122 E CB 0.284 29.441 29.700 -0.905 0.000 0.858 122 E HN 0.350 nan 8.360 nan 0.000 0.513 123 N N 0.864 119.412 118.700 -0.255 0.000 2.409 123 N HA 0.023 4.764 4.740 0.001 0.000 0.174 123 N C 0.343 175.809 175.510 -0.074 0.000 1.037 123 N CA 0.216 53.198 53.050 -0.113 0.000 0.898 123 N CB 0.085 38.530 38.487 -0.069 0.000 1.010 123 N HN -0.003 nan 8.380 nan 0.000 0.445 124 A N 1.289 124.048 122.820 -0.102 0.000 2.583 124 A HA 0.212 4.532 4.320 0.001 0.000 0.249 124 A C 1.676 179.230 177.584 -0.050 0.000 1.035 124 A CA 0.592 52.607 52.037 -0.037 0.000 0.777 124 A CB -0.136 18.891 19.000 0.045 0.000 0.942 124 A HN 0.359 nan 8.150 nan 0.000 0.516 125 A N 4.593 127.452 122.820 0.065 0.000 1.968 125 A HA -0.295 4.026 4.320 0.001 0.000 0.227 125 A C 1.982 179.635 177.584 0.115 0.000 1.381 125 A CA 2.522 54.616 52.037 0.095 0.000 0.697 125 A CB -1.395 17.692 19.000 0.145 0.000 0.836 125 A HN 1.580 nan 8.150 nan 0.000 0.497 126 W N -1.428 119.940 121.300 0.114 0.000 2.355 126 W HA -0.190 4.470 4.660 0.001 0.000 0.309 126 W C 1.990 178.576 176.519 0.112 0.000 1.206 126 W CA 1.301 58.709 57.345 0.105 0.000 1.284 126 W CB -1.348 28.175 29.460 0.106 0.000 1.145 126 W HN 0.348 nan 8.180 nan 0.000 0.502 127 F N 3.749 122.967 119.950 -1.221 0.000 2.102 127 F HA -0.221 4.307 4.527 0.001 0.000 0.298 127 F C 2.883 178.395 175.800 -0.480 0.000 1.105 127 F CA 3.679 60.950 58.000 -1.215 0.000 1.239 127 F CB -0.650 37.543 39.000 -1.345 0.000 0.991 127 F HN -0.069 nan 8.300 nan 0.000 0.474 128 T N -1.503 112.966 114.554 -0.142 0.000 3.007 128 T HA 0.001 4.351 4.350 0.001 0.000 0.270 128 T C 2.009 176.635 174.700 -0.123 0.000 1.107 128 T CA 0.716 62.761 62.100 -0.092 0.000 1.118 128 T CB -0.845 68.022 68.868 -0.002 0.000 0.889 128 T HN 0.293 nan 8.240 nan 0.000 0.506 129 A N 1.767 124.529 122.820 -0.096 0.000 1.929 129 A HA 0.256 4.577 4.320 0.001 0.000 0.216 129 A C 2.242 179.777 177.584 -0.082 0.000 1.176 129 A CA 0.977 52.989 52.037 -0.041 0.000 0.628 129 A CB -0.648 18.377 19.000 0.041 0.000 0.816 129 A HN 0.552 nan 8.150 nan 0.000 0.444 130 L N -0.793 120.337 121.223 -0.154 0.000 2.446 130 L HA 0.104 4.444 4.340 0.001 0.000 0.219 130 L C 2.496 179.212 176.870 -0.258 0.000 1.116 130 L CA 0.493 55.228 54.840 -0.175 0.000 0.844 130 L CB -0.347 41.611 42.059 -0.169 0.000 0.970 130 L HN 0.323 nan 8.230 nan 0.000 0.457 131 A N 0.486 123.107 122.820 -0.333 0.000 2.298 131 A HA -0.225 4.095 4.320 0.001 0.000 0.215 131 A C 1.916 179.394 177.584 -0.177 0.000 1.193 131 A CA 1.906 53.759 52.037 -0.306 0.000 0.697 131 A CB -0.539 18.307 19.000 -0.256 0.000 0.774 131 A HN 0.522 nan 8.150 nan 0.000 0.492 132 N N -1.884 116.731 118.700 -0.141 0.000 2.218 132 N HA 0.092 4.832 4.740 0.001 0.000 0.224 132 N C 1.444 176.896 175.510 -0.096 0.000 1.248 132 N CA 0.272 53.263 53.050 -0.098 0.000 0.875 132 N CB 0.090 38.537 38.487 -0.066 0.000 1.165 132 N HN 0.416 nan 8.380 nan 0.000 0.485 133 R N 0.131 120.566 120.500 -0.108 0.000 2.128 133 R HA 0.177 4.518 4.340 0.001 0.000 0.211 133 R C 0.680 176.886 176.300 -0.156 0.000 1.067 133 R CA 0.537 56.576 56.100 -0.102 0.000 1.010 133 R CB 0.176 30.433 30.300 -0.073 0.000 0.922 133 R HN 0.220 nan 8.270 nan 0.000 0.457 134 S N -0.633 114.949 115.700 -0.198 0.000 2.713 134 S HA 0.440 4.911 4.470 0.001 0.000 0.277 134 S C -0.055 174.368 174.600 -0.295 0.000 1.168 134 S CA -0.803 57.230 58.200 -0.278 0.000 0.994 134 S CB 1.915 64.966 63.200 -0.248 0.000 1.054 134 S HN -0.111 nan 8.310 nan 0.000 0.555 135 V N 1.367 121.053 119.914 -0.380 0.000 2.588 135 V HA 0.497 4.618 4.120 0.001 0.000 0.304 135 V C -0.625 175.390 176.094 -0.131 0.000 1.042 135 V CA -0.627 61.511 62.300 -0.270 0.000 0.877 135 V CB 1.595 33.204 31.823 -0.356 0.000 0.996 135 V HN 0.951 nan 8.190 nan 0.000 0.425 136 Q N 3.261 123.029 119.800 -0.054 0.000 2.333 136 Q HA 0.636 4.977 4.340 0.001 0.000 0.265 136 Q C -1.746 174.278 176.000 0.039 0.000 0.989 136 Q CA -0.453 55.361 55.803 0.019 0.000 0.842 136 Q CB 2.051 30.811 28.738 0.037 0.000 1.262 136 Q HN 0.594 nan 8.270 nan 0.000 0.451 137 V N 3.838 123.803 119.914 0.084 0.000 2.328 137 V HA 0.239 4.360 4.120 0.001 0.000 0.278 137 V C -0.082 176.061 176.094 0.082 0.000 1.021 137 V CA -0.584 61.766 62.300 0.083 0.000 0.838 137 V CB 1.507 33.399 31.823 0.115 0.000 0.999 137 V HN 0.798 nan 8.190 nan 0.000 0.447 138 T N 4.558 119.151 114.554 0.065 0.000 2.848 138 T HA 0.108 4.458 4.350 0.001 0.000 0.283 138 T C 0.175 174.955 174.700 0.133 0.000 0.919 138 T CA -0.075 62.079 62.100 0.091 0.000 1.071 138 T CB -0.392 68.523 68.868 0.079 0.000 0.912 138 T HN 0.731 nan 8.240 nan 0.000 0.570 139 C N 5.954 125.312 119.300 0.096 0.000 2.168 139 C HA 0.472 4.933 4.460 0.001 0.000 0.333 139 C C 0.573 175.591 174.990 0.048 0.000 1.106 139 C CA -0.888 58.175 59.018 0.076 0.000 1.574 139 C CB -1.111 26.665 27.740 0.061 0.000 2.055 139 C HN 0.725 nan 8.230 nan 0.000 0.473 143 E N 0.597 120.713 120.200 -0.139 0.000 2.442 143 E HA 0.015 4.365 4.350 0.001 0.000 0.260 143 E C 1.252 177.767 176.600 -0.141 0.000 1.148 143 E CA -0.136 56.183 56.400 -0.134 0.000 0.976 143 E CB 0.425 30.057 29.700 -0.113 0.000 0.967 143 E HN 0.368 nan 8.360 nan 0.000 0.454 144 Q N 0.529 120.230 119.800 -0.166 0.000 2.197 144 Q HA -0.323 4.018 4.340 0.001 0.000 0.211 144 Q C 1.850 177.765 176.000 -0.141 0.000 0.993 144 Q CA 2.115 57.810 55.803 -0.179 0.000 0.883 144 Q CB -0.375 28.231 28.738 -0.220 0.000 0.916 144 Q HN 0.681 nan 8.270 nan 0.000 0.418 145 A N 0.164 122.916 122.820 -0.112 0.000 1.930 145 A HA -0.103 4.218 4.320 0.001 0.000 0.215 145 A C 1.803 179.353 177.584 -0.057 0.000 1.176 145 A CA 0.837 52.828 52.037 -0.077 0.000 0.632 145 A CB 0.146 19.110 19.000 -0.060 0.000 0.819 145 A HN 0.158 nan 8.150 nan 0.000 0.445 146 Q N -0.926 118.838 119.800 -0.061 0.000 2.319 146 Q HA 0.167 4.507 4.340 0.001 0.000 0.202 146 Q C 1.609 177.614 176.000 0.007 0.000 0.896 146 Q CA 0.062 55.847 55.803 -0.030 0.000 0.942 146 Q CB -0.038 28.671 28.738 -0.048 0.000 1.083 146 Q HN 0.552 nan 8.270 nan 0.000 0.510 147 L N 1.838 123.038 121.223 -0.037 0.000 2.017 147 L HA -0.045 4.296 4.340 0.001 0.000 0.208 147 L C -0.973 175.946 176.870 0.081 0.000 1.073 147 L CA 2.040 56.869 54.840 -0.018 0.000 0.745 147 L CB -1.255 40.748 42.059 -0.093 0.000 0.894 147 L HN 0.029 nan 8.230 nan 0.000 0.432 148 P HA -0.136 nan 4.420 nan 0.000 0.216 148 P C 1.431 178.772 177.300 0.068 0.000 1.153 148 P CA 1.092 64.216 63.100 0.041 0.000 0.848 148 P CB -0.050 31.649 31.700 -0.002 0.000 0.787 149 R N -1.064 119.471 120.500 0.058 0.000 2.105 149 R HA -0.162 4.179 4.340 0.001 0.000 0.239 149 R C 2.030 178.388 176.300 0.096 0.000 1.135 149 R CA 1.563 57.695 56.100 0.053 0.000 0.967 149 R CB -1.683 28.635 30.300 0.030 0.000 0.861 149 R HN 0.228 nan 8.270 nan 0.000 0.442 150 W N -0.507 120.759 121.300 -0.056 0.000 2.381 150 W HA -0.109 4.551 4.660 0.001 0.000 0.301 150 W C 1.698 178.195 176.519 -0.038 0.000 1.205 150 W CA 1.388 58.702 57.345 -0.051 0.000 1.285 150 W CB -0.173 29.253 29.460 -0.057 0.000 1.133 150 W HN -0.097 nan 8.180 nan 0.000 0.521 151 V N 1.270 121.325 119.914 0.234 0.000 2.407 151 V HA -0.283 3.837 4.120 0.001 0.000 0.248 151 V C 2.442 178.483 176.094 -0.088 0.000 1.055 151 V CA 2.065 64.399 62.300 0.057 0.000 1.049 151 V CB -1.580 30.334 31.823 0.153 0.000 0.662 151 V HN 0.326 nan 8.190 nan 0.000 0.455 152 A N -0.240 122.555 122.820 -0.043 0.000 1.930 152 A HA -0.004 4.316 4.320 0.001 0.000 0.217 152 A C 2.388 179.905 177.584 -0.111 0.000 1.175 152 A CA 1.806 53.807 52.037 -0.059 0.000 0.627 152 A CB -0.575 18.409 19.000 -0.026 0.000 0.815 152 A HN 0.538 nan 8.150 nan 0.000 0.443 153 A N -0.113 122.615 122.820 -0.154 0.000 1.872 153 A HA -0.081 4.240 4.320 0.001 0.000 0.214 153 A C 2.179 179.599 177.584 -0.273 0.000 1.187 153 A CA 1.916 53.840 52.037 -0.188 0.000 0.614 153 A CB -0.429 18.460 19.000 -0.184 0.000 0.826 153 A HN 0.421 nan 8.150 nan 0.000 0.442 154 R N 0.260 120.479 120.500 -0.468 0.000 2.096 154 R HA -0.010 4.330 4.340 0.001 0.000 0.235 154 R C 2.063 178.182 176.300 -0.300 0.000 1.127 154 R CA 1.912 57.698 56.100 -0.523 0.000 0.968 154 R CB -0.811 28.904 30.300 -0.974 0.000 0.861 154 R HN 0.400 nan 8.270 nan 0.000 0.440 155 A N 0.272 122.954 122.820 -0.230 0.000 1.897 155 A HA -0.107 4.213 4.320 0.001 0.000 0.215 155 A C 2.091 179.615 177.584 -0.100 0.000 1.181 155 A CA 1.545 53.503 52.037 -0.131 0.000 0.620 155 A CB -0.475 18.474 19.000 -0.085 0.000 0.821 155 A HN 0.373 nan 8.150 nan 0.000 0.443 156 K N 0.266 120.604 120.400 -0.103 0.000 2.209 156 K HA -0.200 4.120 4.320 0.001 0.000 0.204 156 K C 2.171 178.727 176.600 -0.073 0.000 1.048 156 K CA 1.609 57.852 56.287 -0.074 0.000 0.940 156 K CB -0.158 32.303 32.500 -0.066 0.000 0.729 156 K HN 0.785 nan 8.250 nan 0.000 0.451 157 Q N -0.206 119.536 119.800 -0.097 0.000 2.389 157 Q HA -0.052 4.288 4.340 0.001 0.000 0.204 157 Q C 1.330 177.288 176.000 -0.070 0.000 0.944 157 Q CA 0.623 56.377 55.803 -0.082 0.000 0.908 157 Q CB 0.038 28.718 28.738 -0.096 0.000 1.002 157 Q HN 0.302 nan 8.270 nan 0.000 0.493 158 L N 1.305 122.483 121.223 -0.076 0.000 2.627 158 L HA 0.101 4.441 4.340 0.001 0.000 0.232 158 L C -0.029 176.820 176.870 -0.036 0.000 1.150 158 L CA -0.283 54.523 54.840 -0.056 0.000 0.917 158 L CB -0.266 41.756 42.059 -0.061 0.000 1.104 158 L HN 0.321 nan 8.230 nan 0.000 0.445 159 N N 1.013 119.692 118.700 -0.036 0.000 2.746 159 N HA -0.193 4.547 4.740 0.001 0.000 0.250 159 N C -1.259 174.243 175.510 -0.014 0.000 1.055 159 N CA 0.453 53.489 53.050 -0.023 0.000 0.699 159 N CB -0.863 37.615 38.487 -0.015 0.000 0.919 159 N HN 0.038 nan 8.380 nan 0.000 0.548 160 L N 1.039 122.250 121.223 -0.021 0.000 2.365 160 L HA 0.423 4.763 4.340 0.001 0.000 0.273 160 L C 0.385 177.246 176.870 -0.015 0.000 1.000 160 L CA -0.469 54.365 54.840 -0.010 0.000 0.819 160 L CB 1.728 43.781 42.059 -0.010 0.000 1.284 160 L HN 0.137 nan 8.230 nan 0.000 0.418 161 E N 4.303 124.497 120.200 -0.009 0.000 2.026 161 E HA 0.230 4.581 4.350 0.001 0.000 0.253 161 E C -0.511 176.078 176.600 -0.019 0.000 1.056 161 E CA -0.128 56.262 56.400 -0.016 0.000 0.927 161 E CB 0.656 30.346 29.700 -0.017 0.000 1.172 161 E HN 0.368 nan 8.360 nan 0.000 0.445 162 L N 3.409 124.622 121.223 -0.017 0.000 2.295 162 L HA 0.144 4.484 4.340 0.001 0.000 0.288 162 L C -0.340 176.522 176.870 -0.014 0.000 1.079 162 L CA -0.654 54.178 54.840 -0.013 0.000 0.830 162 L CB 0.287 42.341 42.059 -0.007 0.000 1.200 162 L HN 0.331 nan 8.230 nan 0.000 0.438 163 D N 2.816 123.204 120.400 -0.021 0.000 2.419 163 D HA -0.072 4.569 4.640 0.001 0.000 0.236 163 D C 0.822 177.121 176.300 -0.003 0.000 1.165 163 D CA 0.216 54.205 54.000 -0.018 0.000 0.882 163 D CB 0.851 41.632 40.800 -0.031 0.000 1.201 163 D HN 0.518 nan 8.370 nan 0.000 0.443 164 D N 0.621 121.022 120.400 0.001 0.000 2.117 164 D HA -0.123 4.517 4.640 0.001 0.000 0.197 164 D C 1.792 178.107 176.300 0.026 0.000 0.987 164 D CA 1.536 55.543 54.000 0.012 0.000 0.829 164 D CB 0.019 40.825 40.800 0.010 0.000 0.961 164 D HN 0.400 nan 8.370 nan 0.000 0.460 165 A N 1.060 123.892 122.820 0.020 0.000 1.873 165 A HA 0.023 4.343 4.320 0.001 0.000 0.215 165 A C 2.290 179.899 177.584 0.042 0.000 1.186 165 A CA 1.809 53.866 52.037 0.032 0.000 0.616 165 A CB -1.032 17.977 19.000 0.014 0.000 0.823 165 A HN 0.231 nan 8.150 nan 0.000 0.442 166 A N 0.563 123.396 122.820 0.021 0.000 1.892 166 A HA -0.285 4.035 4.320 0.001 0.000 0.218 166 A C 2.082 179.700 177.584 0.056 0.000 1.188 166 A CA 2.158 54.210 52.037 0.026 0.000 0.631 166 A CB -0.817 18.181 19.000 -0.004 0.000 0.822 166 A HN 0.591 nan 8.150 nan 0.000 0.447 167 N N -0.105 118.624 118.700 0.048 0.000 2.094 167 N HA -0.222 4.519 4.740 0.001 0.000 0.191 167 N C 1.870 177.426 175.510 0.078 0.000 1.023 167 N CA 2.177 55.262 53.050 0.058 0.000 0.857 167 N CB -0.420 38.090 38.487 0.038 0.000 1.013 167 N HN 0.699 nan 8.380 nan 0.000 0.426 168 Q N -0.289 119.564 119.800 0.087 0.000 2.119 168 Q HA -0.054 4.286 4.340 0.001 0.000 0.201 168 Q C 2.197 178.326 176.000 0.215 0.000 0.972 168 Q CA 1.246 57.129 55.803 0.134 0.000 0.847 168 Q CB 0.070 28.919 28.738 0.186 0.000 0.903 168 Q HN 0.219 nan 8.270 nan 0.000 0.433 169 V N 1.337 121.354 119.914 0.172 0.000 2.255 169 V HA -0.280 3.840 4.120 0.001 0.000 0.247 169 V C 2.249 178.438 176.094 0.159 0.000 1.051 169 V CA 1.602 63.999 62.300 0.162 0.000 1.018 169 V CB -0.560 31.316 31.823 0.088 0.000 0.641 169 V HN 0.358 nan 8.190 nan 0.000 0.445 170 L N -0.734 120.581 121.223 0.154 0.000 2.079 170 L HA -0.249 4.091 4.340 0.001 0.000 0.210 170 L C 2.550 179.567 176.870 0.247 0.000 1.081 170 L CA 1.650 56.624 54.840 0.224 0.000 0.752 170 L CB -0.558 41.634 42.059 0.221 0.000 0.896 170 L HN 0.450 nan 8.230 nan 0.000 0.433 171 C N -1.746 117.643 119.300 0.147 0.000 2.466 171 C HA -0.156 4.305 4.460 0.001 0.000 0.278 171 C C 2.524 177.511 174.990 -0.005 0.000 1.288 171 C CA 0.017 59.061 59.018 0.043 0.000 1.722 171 C CB -0.901 26.782 27.740 -0.096 0.000 2.017 171 C HN 0.438 nan 8.230 nan 0.000 0.488 172 Y N -0.117 120.237 120.300 0.089 0.000 2.439 172 Y HA 0.018 4.569 4.550 0.001 0.000 0.292 172 Y C 1.706 177.729 175.900 0.204 0.000 1.130 172 Y CA 0.587 58.750 58.100 0.104 0.000 1.254 172 Y CB -0.308 38.202 38.460 0.083 0.000 1.000 172 Y HN 0.323 nan 8.280 nan 0.000 0.554 173 C N -0.211 119.231 119.300 0.237 0.000 2.366 173 C HA 0.287 4.747 4.460 0.001 0.000 0.345 173 C C 0.076 175.106 174.990 0.067 0.000 1.209 173 C CA -0.779 58.290 59.018 0.085 0.000 2.050 173 C CB -1.109 26.412 27.740 -0.364 0.000 2.359 173 C HN 0.683 nan 8.230 nan 0.000 0.527 174 Y N 0.907 121.362 120.300 0.257 0.000 3.825 174 Y HA -0.192 4.358 4.550 0.001 0.000 0.221 174 Y C 0.675 176.620 175.900 0.075 0.000 1.195 174 Y CA 0.997 59.178 58.100 0.136 0.000 1.699 174 Y CB -2.121 36.395 38.460 0.094 0.000 1.531 174 Y HN 0.835 nan 8.280 nan 0.000 0.640 175 E N 1.363 121.662 120.200 0.164 0.000 2.491 175 E HA 0.241 4.592 4.350 0.001 0.000 0.250 175 E C 1.447 178.062 176.600 0.026 0.000 1.061 175 E CA 1.089 57.516 56.400 0.044 0.000 0.942 175 E CB -0.152 29.519 29.700 -0.048 0.000 0.957 175 E HN 0.654 nan 8.360 nan 0.000 0.480 176 G N 4.458 113.249 108.800 -0.014 0.000 2.213 176 G HA2 -0.295 3.666 3.960 0.001 0.000 0.236 176 G HA3 -0.295 3.666 3.960 0.001 0.000 0.236 176 G C 0.347 175.214 174.900 -0.054 0.000 0.991 176 G CA 0.149 45.215 45.100 -0.057 0.000 0.629 176 G HN 0.595 nan 8.290 nan 0.000 0.517 177 N N 1.547 120.253 118.700 0.010 0.000 2.868 177 N HA 0.412 5.152 4.740 0.001 0.000 0.252 177 N C 1.810 177.293 175.510 -0.045 0.000 1.130 177 N CA -0.345 52.704 53.050 -0.001 0.000 1.026 177 N CB -0.176 38.350 38.487 0.065 0.000 1.335 177 N HN 0.317 nan 8.380 nan 0.000 0.516 178 L N 1.239 122.379 121.223 -0.138 0.000 2.189 178 L HA -0.203 4.137 4.340 0.001 0.000 0.214 178 L C 1.897 178.789 176.870 0.036 0.000 1.097 178 L CA 0.755 55.493 54.840 -0.170 0.000 0.764 178 L CB -0.368 41.367 42.059 -0.541 0.000 0.900 178 L HN 0.436 nan 8.230 nan 0.000 0.436 179 L N 0.347 121.569 121.223 -0.001 0.000 2.093 179 L HA -0.103 4.237 4.340 0.001 0.000 0.208 179 L C 2.624 179.474 176.870 -0.034 0.000 1.085 179 L CA 1.921 56.771 54.840 0.016 0.000 0.755 179 L CB -0.607 41.452 42.059 0.001 0.000 0.904 179 L HN 0.110 nan 8.230 nan 0.000 0.435 180 A N -0.319 122.444 122.820 -0.094 0.000 1.873 180 A HA -0.118 4.203 4.320 0.001 0.000 0.215 180 A C 2.204 179.517 177.584 -0.451 0.000 1.186 180 A CA 1.817 53.685 52.037 -0.280 0.000 0.616 180 A CB -0.904 17.924 19.000 -0.287 0.000 0.823 180 A HN 0.498 nan 8.150 nan 0.000 0.442 181 L N -0.801 120.266 121.223 -0.260 0.000 2.191 181 L HA -0.180 4.161 4.340 0.001 0.000 0.212 181 L C 2.953 179.810 176.870 -0.022 0.000 1.103 181 L CA 0.981 55.752 54.840 -0.116 0.000 0.769 181 L CB -0.573 41.592 42.059 0.176 0.000 0.908 181 L HN 0.446 nan 8.230 nan 0.000 0.438 182 A N -0.781 122.060 122.820 0.036 0.000 1.898 182 A HA -0.128 4.192 4.320 0.001 0.000 0.214 182 A C 2.308 179.867 177.584 -0.041 0.000 1.183 182 A CA 0.747 52.791 52.037 0.011 0.000 0.622 182 A CB -0.237 18.808 19.000 0.075 0.000 0.824 182 A HN 0.325 nan 8.150 nan 0.000 0.444 183 Q N -0.202 119.559 119.800 -0.066 0.000 2.020 183 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 183 Q C 2.500 178.457 176.000 -0.072 0.000 0.982 183 Q CA 1.702 57.465 55.803 -0.066 0.000 0.838 183 Q CB -0.760 27.930 28.738 -0.080 0.000 0.899 183 Q HN 0.619 nan 8.270 nan 0.000 0.423 184 A N 1.177 123.913 122.820 -0.139 0.000 1.917 184 A HA -0.198 4.122 4.320 0.001 0.000 0.219 184 A C 2.281 179.861 177.584 -0.005 0.000 1.182 184 A CA 1.495 53.481 52.037 -0.085 0.000 0.633 184 A CB -0.896 17.979 19.000 -0.208 0.000 0.819 184 A HN 0.321 nan 8.150 nan 0.000 0.448 185 L N -1.299 119.912 121.223 -0.020 0.000 2.083 185 L HA -0.199 4.142 4.340 0.001 0.000 0.209 185 L C 2.603 179.476 176.870 0.005 0.000 1.083 185 L CA 1.700 56.542 54.840 0.004 0.000 0.752 185 L CB -0.453 41.590 42.059 -0.028 0.000 0.899 185 L HN 0.455 nan 8.230 nan 0.000 0.433 186 E N -0.462 119.729 120.200 -0.014 0.000 2.107 186 E HA -0.152 4.199 4.350 0.001 0.000 0.191 186 E C 2.367 178.964 176.600 -0.005 0.000 0.982 186 E CA 0.718 57.110 56.400 -0.013 0.000 0.809 186 E CB 0.113 29.799 29.700 -0.023 0.000 0.756 186 E HN 0.305 nan 8.360 nan 0.000 0.459 187 R N 0.256 120.753 120.500 -0.004 0.000 2.066 187 R HA -0.057 4.283 4.340 0.001 0.000 0.232 187 R C 2.405 178.708 176.300 0.005 0.000 1.131 187 R CA 0.898 56.994 56.100 -0.007 0.000 0.955 187 R CB -0.370 29.930 30.300 -0.001 0.000 0.851 187 R HN 0.198 nan 8.270 nan 0.000 0.432 188 L N 0.500 121.757 121.223 0.056 0.000 2.263 188 L HA -0.213 4.128 4.340 0.001 0.000 0.216 188 L C 2.530 179.484 176.870 0.141 0.000 1.111 188 L CA 1.130 56.053 54.840 0.138 0.000 0.773 188 L CB -0.337 41.832 42.059 0.183 0.000 0.906 188 L HN 0.252 nan 8.230 nan 0.000 0.439 189 S N -0.498 115.244 115.700 0.071 0.000 2.446 189 S HA -0.002 4.468 4.470 0.001 0.000 0.225 189 S C 1.869 176.480 174.600 0.019 0.000 1.016 189 S CA 0.356 58.593 58.200 0.061 0.000 0.943 189 S CB 0.089 63.307 63.200 0.030 0.000 0.786 189 S HN 0.347 nan 8.310 nan 0.000 0.508 190 L N 0.800 122.009 121.223 -0.024 0.000 2.131 190 L HA 0.071 4.411 4.340 0.001 0.000 0.206 190 L C 2.363 179.150 176.870 -0.137 0.000 1.087 190 L CA 0.694 55.496 54.840 -0.063 0.000 0.767 190 L CB -0.432 41.588 42.059 -0.066 0.000 0.917 190 L HN 0.313 nan 8.230 nan 0.000 0.441 191 L N -1.406 119.684 121.223 -0.221 0.000 1.989 191 L HA -0.184 4.157 4.340 0.001 0.000 0.211 191 L C 0.581 177.035 176.870 -0.693 0.000 1.071 191 L CA 1.225 55.732 54.840 -0.554 0.000 0.749 191 L CB -0.258 41.320 42.059 -0.801 0.000 0.890 191 L HN 0.345 nan 8.230 nan 0.000 0.431 192 W N -0.154 121.146 121.300 0.000 0.000 2.406 192 W HA 0.290 4.950 4.660 0.001 0.000 0.308 192 W C -1.878 174.639 176.519 -0.004 0.000 0.965 192 W CA -1.937 55.408 57.345 -0.001 0.000 1.589 192 W CB 0.087 29.547 29.460 0.001 0.000 1.417 192 W HN -0.006 nan 8.180 nan 0.000 0.415 193 P HA -0.228 nan 4.420 nan 0.000 0.218 193 P C 1.587 178.940 177.300 0.088 0.000 1.146 193 P CA 1.646 64.783 63.100 0.063 0.000 0.813 193 P CB 0.347 32.063 31.700 0.027 0.000 0.778 194 D N -0.844 119.636 120.400 0.135 0.000 2.154 194 D HA -0.209 4.431 4.640 0.001 0.000 0.190 194 D C 1.800 178.149 176.300 0.082 0.000 1.003 194 D CA 2.485 56.553 54.000 0.114 0.000 0.849 194 D CB -0.639 40.256 40.800 0.157 0.000 0.942 194 D HN 0.239 nan 8.370 nan 0.000 0.446 195 G N -0.256 108.606 108.800 0.104 0.000 2.339 195 G HA2 -0.245 3.715 3.960 0.001 0.000 0.209 195 G HA3 -0.245 3.715 3.960 0.001 0.000 0.209 195 G C 0.254 175.180 174.900 0.043 0.000 1.015 195 G CA 0.244 45.383 45.100 0.064 0.000 0.635 195 G HN 0.416 nan 8.290 nan 0.000 0.499 196 K N 1.745 122.159 120.400 0.024 0.000 2.095 196 K HA 0.348 4.669 4.320 0.001 0.000 0.258 196 K C 0.320 176.867 176.600 -0.088 0.000 1.120 196 K CA -0.080 56.188 56.287 -0.030 0.000 1.026 196 K CB 0.011 32.483 32.500 -0.046 0.000 1.256 196 K HN 0.307 nan 8.250 nan 0.000 0.360 197 L N 4.118 125.304 121.223 -0.062 0.000 2.395 197 L HA 0.052 4.393 4.340 0.001 0.000 0.268 197 L C 0.345 177.138 176.870 -0.129 0.000 1.223 197 L CA -0.144 54.638 54.840 -0.096 0.000 1.093 197 L CB -0.678 41.372 42.059 -0.014 0.000 1.349 197 L HN 0.515 nan 8.230 nan 0.000 0.427 198 T N -0.301 114.129 114.554 -0.208 0.000 2.849 198 T HA 0.102 4.453 4.350 0.001 0.000 0.284 198 T C 1.137 175.740 174.700 -0.161 0.000 1.004 198 T CA -0.765 61.237 62.100 -0.165 0.000 1.021 198 T CB 2.041 70.801 68.868 -0.180 0.000 1.013 198 T HN 0.335 nan 8.240 nan 0.000 0.527 199 L N 2.003 123.164 121.223 -0.103 0.000 2.012 199 L HA 0.035 4.375 4.340 0.001 0.000 0.210 199 L C -0.964 175.848 176.870 -0.097 0.000 1.073 199 L CA 2.008 56.803 54.840 -0.075 0.000 0.748 199 L CB -1.570 40.464 42.059 -0.043 0.000 0.891 199 L HN 0.464 nan 8.230 nan 0.000 0.431 200 P HA -0.165 nan 4.420 nan 0.000 0.214 200 P C 1.534 178.730 177.300 -0.174 0.000 1.163 200 P CA 1.765 64.796 63.100 -0.114 0.000 0.883 200 P CB -0.072 31.561 31.700 -0.112 0.000 0.788 201 R N -0.620 119.666 120.500 -0.356 0.000 2.082 201 R HA -0.110 4.231 4.340 0.001 0.000 0.234 201 R C 2.157 178.198 176.300 -0.432 0.000 1.136 201 R CA 1.592 57.256 56.100 -0.727 0.000 0.935 201 R CB -1.468 27.991 30.300 -1.401 0.000 0.842 201 R HN 0.071 nan 8.270 nan 0.000 0.430 202 V N 1.106 120.866 119.914 -0.257 0.000 2.407 202 V HA -0.249 3.872 4.120 0.001 0.000 0.248 202 V C 2.260 178.378 176.094 0.040 0.000 1.055 202 V CA 1.864 64.155 62.300 -0.014 0.000 1.049 202 V CB -0.510 31.316 31.823 0.005 0.000 0.662 202 V HN 0.401 nan 8.190 nan 0.000 0.455 203 E N -0.290 119.906 120.200 -0.006 0.000 2.077 203 E HA -0.300 4.050 4.350 0.001 0.000 0.193 203 E C 2.339 178.964 176.600 0.043 0.000 0.989 203 E CA 1.603 58.012 56.400 0.014 0.000 0.800 203 E CB -0.084 29.613 29.700 -0.004 0.000 0.746 203 E HN 0.683 nan 8.360 nan 0.000 0.452 204 Q N -0.078 119.759 119.800 0.062 0.000 2.050 204 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 204 Q C 2.035 178.123 176.000 0.148 0.000 0.980 204 Q CA 1.607 57.475 55.803 0.109 0.000 0.840 204 Q CB -0.177 28.652 28.738 0.151 0.000 0.898 204 Q HN 0.295 nan 8.270 nan 0.000 0.424 205 A N -0.201 122.764 122.820 0.243 0.000 1.969 205 A HA -0.084 4.237 4.320 0.001 0.000 0.218 205 A C 2.116 179.766 177.584 0.111 0.000 1.169 205 A CA 1.303 53.471 52.037 0.218 0.000 0.635 205 A CB -0.354 18.864 19.000 0.362 0.000 0.810 205 A HN 0.310 nan 8.150 nan 0.000 0.445 206 V N 0.548 120.511 119.914 0.083 0.000 2.407 206 V HA -0.231 3.889 4.120 0.001 0.000 0.245 206 V C 2.065 178.107 176.094 -0.088 0.000 1.041 206 V CA 2.200 64.498 62.300 -0.003 0.000 1.040 206 V CB -1.080 30.730 31.823 -0.022 0.000 0.671 206 V HN 0.647 nan 8.190 nan 0.000 0.455 207 N N 0.242 118.918 118.700 -0.040 0.000 2.216 207 N HA -0.146 4.594 4.740 0.001 0.000 0.183 207 N C 1.489 176.990 175.510 -0.015 0.000 1.017 207 N CA 1.308 54.332 53.050 -0.042 0.000 0.861 207 N CB -0.160 38.339 38.487 0.020 0.000 0.986 207 N HN 0.481 nan 8.380 nan 0.000 0.428 208 D N 0.336 120.746 120.400 0.017 0.000 2.144 208 D HA -0.026 4.614 4.640 0.001 0.000 0.199 208 D C 1.917 178.219 176.300 0.004 0.000 0.984 208 D CA 0.993 55.010 54.000 0.028 0.000 0.834 208 D CB -0.029 40.798 40.800 0.046 0.000 0.955 208 D HN 0.304 nan 8.370 nan 0.000 0.465 209 A N 0.676 123.485 122.820 -0.018 0.000 1.978 209 A HA 0.214 4.534 4.320 0.001 0.000 0.220 209 A C 1.246 178.793 177.584 -0.062 0.000 1.170 209 A CA 1.350 53.370 52.037 -0.028 0.000 0.636 209 A CB -0.759 18.232 19.000 -0.015 0.000 0.810 209 A HN 0.429 nan 8.150 nan 0.000 0.448 213 T N 4.322 119.297 114.554 0.703 0.000 2.907 213 T HA 0.152 4.502 4.350 0.001 0.000 0.298 213 T C -1.648 173.238 174.700 0.311 0.000 1.017 213 T CA -1.104 61.209 62.100 0.355 0.000 1.118 213 T CB 1.104 70.070 68.868 0.164 0.000 0.948 213 T HN 0.348 nan 8.240 nan 0.000 0.531 214 P HA -0.081 nan 4.420 nan 0.000 0.226 214 P C 1.099 178.542 177.300 0.240 0.000 1.146 214 P CA 1.067 64.268 63.100 0.169 0.000 0.773 214 P CB -0.013 31.700 31.700 0.021 0.000 0.772 215 F N -0.433 119.587 119.950 0.117 0.000 2.259 215 F HA -0.110 4.417 4.527 0.001 0.000 0.298 215 F C 2.677 178.503 175.800 0.042 0.000 1.088 215 F CA 0.475 58.491 58.000 0.027 0.000 1.358 215 F CB -0.299 38.646 39.000 -0.090 0.000 1.040 215 F HN 0.020 nan 8.300 nan 0.000 0.505 216 H N -1.786 117.511 119.070 0.380 0.000 2.489 216 H HA -0.215 4.341 4.556 0.001 0.000 0.293 216 H C 1.747 177.226 175.328 0.250 0.000 1.066 216 H CA 1.446 57.663 56.048 0.282 0.000 1.305 216 H CB -0.541 29.419 29.762 0.329 0.000 1.386 216 H HN 0.479 nan 8.280 nan 0.000 0.551 217 W N 1.566 122.974 121.300 0.180 0.000 2.407 217 W HA -0.116 4.544 4.660 0.001 0.000 0.305 217 W C 2.053 178.622 176.519 0.083 0.000 1.196 217 W CA 0.927 58.320 57.345 0.080 0.000 1.311 217 W CB -0.681 28.808 29.460 0.048 0.000 1.135 217 W HN -0.150 nan 8.180 nan 0.000 0.514 218 V N 1.325 121.224 119.914 -0.025 0.000 2.270 218 V HA -0.291 3.829 4.120 0.001 0.000 0.245 218 V C 2.136 178.183 176.094 -0.078 0.000 1.043 218 V CA 2.472 64.640 62.300 -0.220 0.000 1.014 218 V CB -1.131 30.700 31.823 0.013 0.000 0.645 218 V HN -0.031 nan 8.190 nan 0.000 0.447 219 D N 0.299 120.731 120.400 0.054 0.000 2.203 219 D HA -0.189 4.451 4.640 0.001 0.000 0.199 219 D C 2.054 178.363 176.300 0.016 0.000 0.997 219 D CA 1.762 55.780 54.000 0.029 0.000 0.863 219 D CB -0.196 40.652 40.800 0.079 0.000 0.928 219 D HN 0.477 nan 8.370 nan 0.000 0.458 220 A N -0.128 122.712 122.820 0.033 0.000 1.935 220 A HA 0.053 4.373 4.320 0.001 0.000 0.214 220 A C 2.126 179.676 177.584 -0.057 0.000 1.178 220 A CA 0.183 52.230 52.037 0.017 0.000 0.640 220 A CB -0.430 18.614 19.000 0.073 0.000 0.825 220 A HN 0.210 nan 8.150 nan 0.000 0.447 221 L N 0.342 121.471 121.223 -0.155 0.000 2.633 221 L HA 0.013 4.354 4.340 0.001 0.000 0.235 221 L C 0.590 177.353 176.870 -0.178 0.000 1.163 221 L CA 0.408 55.103 54.840 -0.241 0.000 0.859 221 L CB -0.336 41.400 42.059 -0.538 0.000 0.973 221 L HN 0.390 nan 8.230 nan 0.000 0.451 222 L N 0.405 121.556 121.223 -0.120 0.000 2.873 222 L HA -0.000 4.340 4.340 0.001 0.000 0.252 222 L C 1.016 177.845 176.870 -0.068 0.000 1.266 222 L CA 0.012 54.801 54.840 -0.086 0.000 1.111 222 L CB -0.260 41.764 42.059 -0.058 0.000 1.440 222 L HN 0.431 nan 8.230 nan 0.000 0.427 223 M N -1.084 118.465 119.600 -0.085 0.000 3.019 223 M HA -0.130 4.351 4.480 0.001 0.000 0.214 223 M C 0.784 177.045 176.300 -0.064 0.000 0.577 223 M CA 0.655 55.909 55.300 -0.077 0.000 0.816 223 M CB -1.358 31.211 32.600 -0.053 0.000 2.911 223 M HN 0.504 nan 8.290 nan 0.000 0.302 224 G N 1.831 110.597 108.800 -0.057 0.000 2.503 224 G HA2 0.337 4.297 3.960 0.001 0.000 0.257 224 G HA3 0.337 4.297 3.960 0.001 0.000 0.257 224 G C 0.063 174.940 174.900 -0.039 0.000 1.214 224 G CA -0.146 44.932 45.100 -0.037 0.000 0.839 224 G HN 0.450 nan 8.290 nan 0.000 0.559 225 K N 0.141 120.529 120.400 -0.020 0.000 2.511 225 K HA 0.006 4.326 4.320 0.001 0.000 0.280 225 K C 1.637 178.240 176.600 0.005 0.000 1.008 225 K CA 0.589 56.870 56.287 -0.009 0.000 1.050 225 K CB 0.671 33.178 32.500 0.012 0.000 0.889 225 K HN 0.468 nan 8.250 nan 0.000 0.484 226 S N 4.296 119.999 115.700 0.005 0.000 2.402 226 S HA -0.243 4.228 4.470 0.001 0.000 0.233 226 S C 1.308 175.954 174.600 0.077 0.000 1.030 226 S CA 1.304 59.530 58.200 0.043 0.000 1.003 226 S CB -0.275 62.967 63.200 0.070 0.000 0.813 226 S HN 0.780 nan 8.310 nan 0.000 0.477 227 K N 1.851 122.289 120.400 0.063 0.000 2.015 227 K HA -0.200 4.120 4.320 0.001 0.000 0.216 227 K C 2.588 179.224 176.600 0.061 0.000 1.052 227 K CA 2.000 58.317 56.287 0.050 0.000 0.937 227 K CB -0.428 32.081 32.500 0.016 0.000 0.719 227 K HN 0.613 nan 8.250 nan 0.000 0.446 228 R N 0.546 121.074 120.500 0.047 0.000 2.148 228 R HA -0.013 4.328 4.340 0.001 0.000 0.227 228 R C 2.256 178.616 176.300 0.100 0.000 1.103 228 R CA 1.239 57.380 56.100 0.068 0.000 0.983 228 R CB -0.469 29.854 30.300 0.038 0.000 0.874 228 R HN 0.169 nan 8.270 nan 0.000 0.451 229 A N 1.600 124.493 122.820 0.122 0.000 1.930 229 A HA -0.018 4.303 4.320 0.001 0.000 0.215 229 A C 2.121 179.851 177.584 0.244 0.000 1.176 229 A CA 0.621 52.793 52.037 0.225 0.000 0.632 229 A CB -0.186 18.935 19.000 0.202 0.000 0.819 229 A HN 0.137 nan 8.150 nan 0.000 0.445 230 L N -0.896 120.433 121.223 0.176 0.000 2.093 230 L HA -0.092 4.248 4.340 0.001 0.000 0.208 230 L C 2.305 179.235 176.870 0.100 0.000 1.085 230 L CA 2.152 57.077 54.840 0.141 0.000 0.755 230 L CB -0.997 41.136 42.059 0.123 0.000 0.904 230 L HN 0.650 nan 8.230 nan 0.000 0.435 231 H N -0.433 118.626 119.070 -0.017 0.000 2.270 231 H HA -0.108 4.449 4.556 0.001 0.000 0.299 231 H C 2.200 177.436 175.328 -0.153 0.000 1.077 231 H CA 2.062 58.068 56.048 -0.069 0.000 1.294 231 H CB -0.135 29.582 29.762 -0.074 0.000 1.371 231 H HN 0.257 nan 8.280 nan 0.000 0.491 232 I N -0.334 120.096 120.570 -0.233 0.000 2.286 232 I HA -0.223 3.947 4.170 0.001 0.000 0.248 232 I C 2.249 178.207 176.117 -0.265 0.000 1.115 232 I CA 0.915 61.940 61.300 -0.457 0.000 1.392 232 I CB -0.211 37.580 38.000 -0.349 0.000 1.065 232 I HN 0.270 nan 8.210 nan 0.000 0.418 233 L N 0.565 121.682 121.223 -0.178 0.000 2.093 233 L HA -0.197 4.143 4.340 0.001 0.000 0.208 233 L C 2.182 178.981 176.870 -0.119 0.000 1.085 233 L CA 1.877 56.549 54.840 -0.281 0.000 0.755 233 L CB -0.535 41.358 42.059 -0.278 0.000 0.904 233 L HN 0.228 nan 8.230 nan 0.000 0.435 234 Q N -1.541 118.191 119.800 -0.112 0.000 2.403 234 Q HA 0.013 4.354 4.340 0.001 0.000 0.203 234 Q C 1.237 177.139 176.000 -0.163 0.000 0.932 234 Q CA 0.112 55.839 55.803 -0.126 0.000 0.945 234 Q CB 0.301 28.988 28.738 -0.086 0.000 1.045 234 Q HN 0.455 nan 8.270 nan 0.000 0.511 235 Q N -0.492 119.195 119.800 -0.188 0.000 2.217 235 Q HA 0.181 4.521 4.340 0.001 0.000 0.217 235 Q C 1.176 177.160 176.000 -0.027 0.000 0.844 235 Q CA 0.201 55.916 55.803 -0.146 0.000 0.957 235 Q CB 0.933 29.512 28.738 -0.265 0.000 1.127 235 Q HN 0.391 nan 8.270 nan 0.000 0.503 236 L N 0.559 121.762 121.223 -0.034 0.000 2.585 236 L HA 0.105 4.445 4.340 0.001 0.000 0.226 236 L C 1.837 178.780 176.870 0.121 0.000 1.113 236 L CA 0.359 55.229 54.840 0.050 0.000 0.876 236 L CB 0.209 42.262 42.059 -0.010 0.000 1.072 236 L HN 0.109 nan 8.230 nan 0.000 0.468 237 R N -0.554 119.945 120.500 -0.001 0.000 2.312 237 R HA 0.109 4.450 4.340 0.001 0.000 0.205 237 R C 1.160 177.396 176.300 -0.107 0.000 0.904 237 R CA 0.250 56.263 56.100 -0.145 0.000 1.052 237 R CB 0.039 29.883 30.300 -0.759 0.000 1.014 237 R HN 0.278 nan 8.270 nan 0.000 0.503 238 L N 0.469 121.661 121.223 -0.052 0.000 2.640 238 L HA 0.271 4.612 4.340 0.001 0.000 0.230 238 L C 0.708 177.586 176.870 0.014 0.000 1.123 238 L CA 0.362 55.184 54.840 -0.031 0.000 0.900 238 L CB 0.299 42.338 42.059 -0.033 0.000 1.146 238 L HN 0.277 nan 8.230 nan 0.000 0.484 239 E N 0.075 120.301 120.200 0.043 0.000 2.562 239 E HA 0.177 4.527 4.350 0.001 0.000 0.214 239 E C 0.802 177.437 176.600 0.058 0.000 0.979 239 E CA 0.249 56.685 56.400 0.060 0.000 1.002 239 E CB 0.901 30.655 29.700 0.091 0.000 1.048 239 E HN 0.346 nan 8.360 nan 0.000 0.488 240 G N 1.987 110.824 108.800 0.060 0.000 2.326 240 G HA2 -0.238 3.723 3.960 0.001 0.000 0.286 240 G HA3 -0.238 3.723 3.960 0.001 0.000 0.286 240 G C -0.169 174.785 174.900 0.090 0.000 1.096 240 G CA 0.267 45.409 45.100 0.070 0.000 1.003 240 G HN 0.142 nan 8.290 nan 0.000 0.503 241 S N 0.208 115.986 115.700 0.130 0.000 2.429 241 S HA 0.477 4.948 4.470 0.001 0.000 0.302 241 S C 0.430 175.087 174.600 0.094 0.000 1.115 241 S CA -0.708 57.547 58.200 0.092 0.000 1.095 241 S CB 1.382 64.623 63.200 0.068 0.000 0.987 241 S HN 0.558 nan 8.310 nan 0.000 0.474 242 E N 4.019 124.231 120.200 0.019 0.000 2.418 242 E HA 0.035 4.386 4.350 0.001 0.000 0.261 242 E C -1.291 175.189 176.600 -0.200 0.000 1.070 242 E CA -1.356 55.027 56.400 -0.029 0.000 0.931 242 E CB 0.325 30.008 29.700 -0.029 0.000 0.954 242 E HN 0.321 nan 8.360 nan 0.000 0.439 243 P HA -0.138 nan 4.420 nan 0.000 0.214 243 P C 1.328 178.439 177.300 -0.315 0.000 1.162 243 P CA 0.934 63.692 63.100 -0.569 0.000 0.874 243 P CB 0.082 31.394 31.700 -0.647 0.000 0.784 244 V N 1.324 121.122 119.914 -0.193 0.000 2.317 244 V HA -0.249 3.871 4.120 0.001 0.000 0.251 244 V C 2.694 178.730 176.094 -0.096 0.000 1.065 244 V CA 1.910 64.141 62.300 -0.116 0.000 1.049 244 V CB -1.305 30.477 31.823 -0.068 0.000 0.651 244 V HN 0.065 nan 8.190 nan 0.000 0.450 245 I N -1.042 119.470 120.570 -0.098 0.000 2.614 245 I HA -0.166 4.004 4.170 0.001 0.000 0.258 245 I C 2.080 178.149 176.117 -0.080 0.000 1.189 245 I CA 1.174 62.427 61.300 -0.078 0.000 1.462 245 I CB 0.076 38.037 38.000 -0.066 0.000 1.092 245 I HN 0.274 nan 8.210 nan 0.000 0.442 246 L N -0.061 121.096 121.223 -0.111 0.000 2.095 246 L HA -0.147 4.194 4.340 0.001 0.000 0.204 246 L C 2.425 179.348 176.870 0.088 0.000 1.080 246 L CA 0.945 55.761 54.840 -0.041 0.000 0.759 246 L CB -0.415 41.492 42.059 -0.253 0.000 0.914 246 L HN 0.254 nan 8.230 nan 0.000 0.439 247 L N -0.362 120.863 121.223 0.004 0.000 2.127 247 L HA -0.207 4.134 4.340 0.001 0.000 0.211 247 L C 2.420 179.302 176.870 0.019 0.000 1.089 247 L CA 1.290 56.150 54.840 0.033 0.000 0.757 247 L CB -0.377 41.667 42.059 -0.025 0.000 0.899 247 L HN 0.222 nan 8.230 nan 0.000 0.434 248 R N -1.380 119.114 120.500 -0.010 0.000 2.313 248 R HA -0.000 4.340 4.340 0.001 0.000 0.199 248 R C 1.793 178.076 176.300 -0.028 0.000 0.958 248 R CA 0.594 56.684 56.100 -0.017 0.000 1.047 248 R CB 0.015 30.300 30.300 -0.026 0.000 0.955 248 R HN 0.243 nan 8.270 nan 0.000 0.481 249 T N 0.452 114.987 114.554 -0.031 0.000 3.033 249 T HA 0.008 4.358 4.350 0.001 0.000 0.248 249 T C 1.418 176.103 174.700 -0.026 0.000 1.040 249 T CA 0.240 62.283 62.100 -0.095 0.000 1.133 249 T CB 0.127 68.890 68.868 -0.175 0.000 0.895 249 T HN 0.058 nan 8.240 nan 0.000 0.465 250 L N 1.636 122.863 121.223 0.007 0.000 2.095 250 L HA 0.133 4.474 4.340 0.001 0.000 0.204 250 L C 2.481 179.329 176.870 -0.036 0.000 1.080 250 L CA 1.759 56.558 54.840 -0.067 0.000 0.759 250 L CB -0.863 41.145 42.059 -0.084 0.000 0.914 250 L HN 0.195 nan 8.230 nan 0.000 0.439 251 Q N -0.300 119.495 119.800 -0.008 0.000 2.002 251 Q HA -0.270 4.071 4.340 0.001 0.000 0.204 251 Q C 2.319 178.324 176.000 0.008 0.000 0.988 251 Q CA 2.212 58.013 55.803 -0.003 0.000 0.843 251 Q CB -0.187 28.551 28.738 0.001 0.000 0.908 251 Q HN 0.498 nan 8.270 nan 0.000 0.420 252 R N -0.098 120.415 120.500 0.022 0.000 2.096 252 R HA -0.157 4.183 4.340 0.001 0.000 0.240 252 R C 2.201 178.538 176.300 0.061 0.000 1.139 252 R CA 1.622 57.750 56.100 0.047 0.000 0.952 252 R CB -0.197 30.140 30.300 0.062 0.000 0.854 252 R HN 0.386 nan 8.270 nan 0.000 0.436 253 E N 0.531 120.771 120.200 0.066 0.000 2.216 253 E HA -0.119 4.232 4.350 0.001 0.000 0.192 253 E C 1.967 178.573 176.600 0.010 0.000 0.988 253 E CA 0.539 56.974 56.400 0.059 0.000 0.834 253 E CB -0.099 29.649 29.700 0.081 0.000 0.772 253 E HN 0.170 nan 8.360 nan 0.000 0.479 254 L N 0.726 121.942 121.223 -0.012 0.000 2.044 254 L HA -0.061 4.280 4.340 0.001 0.000 0.205 254 L C 2.212 179.072 176.870 -0.016 0.000 1.075 254 L CA 1.282 56.106 54.840 -0.028 0.000 0.747 254 L CB -0.444 41.590 42.059 -0.041 0.000 0.903 254 L HN 0.035 nan 8.230 nan 0.000 0.435 255 L N -1.021 120.200 121.223 -0.004 0.000 2.131 255 L HA -0.195 4.146 4.340 0.001 0.000 0.210 255 L C 2.489 179.358 176.870 -0.002 0.000 1.092 255 L CA 0.951 55.792 54.840 0.001 0.000 0.759 255 L CB -0.701 41.366 42.059 0.014 0.000 0.903 255 L HN 0.368 nan 8.230 nan 0.000 0.435 256 L N -0.055 121.169 121.223 0.002 0.000 2.083 256 L HA -0.186 4.155 4.340 0.001 0.000 0.209 256 L C 2.302 179.134 176.870 -0.063 0.000 1.083 256 L CA 1.653 56.479 54.840 -0.024 0.000 0.752 256 L CB -0.320 41.747 42.059 0.013 0.000 0.899 256 L HN 0.103 nan 8.230 nan 0.000 0.433 257 L N -1.731 119.471 121.223 -0.034 0.000 2.093 257 L HA -0.173 4.167 4.340 0.001 0.000 0.208 257 L C 2.468 179.307 176.870 -0.052 0.000 1.085 257 L CA 0.848 55.664 54.840 -0.040 0.000 0.755 257 L CB -0.566 41.478 42.059 -0.025 0.000 0.904 257 L HN 0.133 nan 8.230 nan 0.000 0.435 258 V N 0.288 120.179 119.914 -0.038 0.000 2.287 258 V HA -0.320 3.801 4.120 0.001 0.000 0.248 258 V C 2.260 178.332 176.094 -0.036 0.000 1.053 258 V CA 1.960 64.241 62.300 -0.031 0.000 1.027 258 V CB -0.611 31.202 31.823 -0.018 0.000 0.646 258 V HN 0.526 nan 8.190 nan 0.000 0.447 259 N N -0.113 118.561 118.700 -0.042 0.000 2.188 259 N HA -0.075 4.665 4.740 0.001 0.000 0.184 259 N C 1.808 177.272 175.510 -0.077 0.000 1.018 259 N CA 1.337 54.367 53.050 -0.034 0.000 0.858 259 N CB -0.164 38.319 38.487 -0.007 0.000 0.989 259 N HN 0.410 nan 8.380 nan 0.000 0.426 260 L N 0.796 121.925 121.223 -0.157 0.000 2.044 260 L HA -0.096 4.245 4.340 0.001 0.000 0.205 260 L C 2.403 179.200 176.870 -0.121 0.000 1.075 260 L CA 0.993 55.716 54.840 -0.195 0.000 0.747 260 L CB -0.454 41.447 42.059 -0.262 0.000 0.903 260 L HN 0.039 nan 8.230 nan 0.000 0.435 261 K N 0.524 120.872 120.400 -0.088 0.000 2.209 261 K HA -0.136 4.184 4.320 0.001 0.000 0.204 261 K C 2.170 178.736 176.600 -0.055 0.000 1.048 261 K CA 1.192 57.441 56.287 -0.064 0.000 0.940 261 K CB -0.066 32.405 32.500 -0.047 0.000 0.729 261 K HN 0.056 nan 8.250 nan 0.000 0.451 262 R N 0.201 120.674 120.500 -0.046 0.000 2.189 262 R HA 0.006 4.347 4.340 0.001 0.000 0.218 262 R C 0.290 176.568 176.300 -0.036 0.000 1.074 262 R CA 0.826 56.903 56.100 -0.037 0.000 0.991 262 R CB 0.142 30.434 30.300 -0.012 0.000 0.883 262 R HN 0.399 nan 8.270 nan 0.000 0.457 263 Q N 0.953 120.751 119.800 -0.003 0.000 2.916 263 Q HA 0.130 4.470 4.340 0.001 0.000 0.314 263 Q C -0.904 175.097 176.000 0.002 0.000 1.194 263 Q CA -0.267 55.574 55.803 0.063 0.000 1.079 263 Q CB 1.365 30.189 28.738 0.143 0.000 1.322 263 Q HN 0.031 nan 8.270 nan 0.000 0.500 264 S N -0.644 115.033 115.700 -0.039 0.000 2.498 264 S HA 0.731 5.201 4.470 0.001 0.000 0.317 264 S C 0.669 175.242 174.600 -0.045 0.000 1.090 264 S CA -0.141 58.032 58.200 -0.044 0.000 1.089 264 S CB 1.844 65.013 63.200 -0.052 0.000 0.997 264 S HN 0.576 nan 8.310 nan 0.000 0.470 265 A N 1.450 124.259 122.820 -0.018 0.000 3.410 265 A HA -0.207 4.114 4.320 0.001 0.000 0.253 265 A C 1.123 178.733 177.584 0.043 0.000 1.178 265 A CA 1.066 53.096 52.037 -0.012 0.000 1.334 265 A CB -2.577 16.397 19.000 -0.044 0.000 1.097 265 A HN 0.862 nan 8.150 nan 0.000 0.921 266 H N -0.189 118.856 119.070 -0.041 0.000 2.451 266 H HA 0.346 4.903 4.556 0.001 0.000 0.294 266 H C 0.269 175.571 175.328 -0.042 0.000 1.028 266 H CA 2.087 58.112 56.048 -0.037 0.000 1.349 266 H CB 0.629 30.369 29.762 -0.036 0.000 1.444 266 H HN 0.643 nan 8.280 nan 0.000 0.538 267 T N 0.672 115.269 114.554 0.072 0.000 3.343 267 T HA 0.193 4.543 4.350 0.001 0.000 0.383 267 T C -2.868 171.810 174.700 -0.037 0.000 1.615 267 T CA -0.993 61.102 62.100 -0.009 0.000 1.153 267 T CB 2.084 70.923 68.868 -0.047 0.000 1.434 267 T HN -0.137 nan 8.240 nan 0.000 0.476 268 P HA 0.163 nan 4.420 nan 0.000 0.264 268 P C 1.126 178.368 177.300 -0.097 0.000 1.193 268 P CA -0.471 62.596 63.100 -0.055 0.000 0.763 268 P CB 0.449 32.126 31.700 -0.039 0.000 0.810 269 L N 4.761 125.911 121.223 -0.121 0.000 2.149 269 L HA -0.334 4.007 4.340 0.001 0.000 0.223 269 L C 2.216 178.955 176.870 -0.218 0.000 1.089 269 L CA 2.055 56.755 54.840 -0.233 0.000 0.800 269 L CB -0.562 41.426 42.059 -0.117 0.000 0.897 269 L HN 0.394 nan 8.230 nan 0.000 0.443 270 R N -0.840 119.625 120.500 -0.058 0.000 2.171 270 R HA -0.249 4.091 4.340 0.001 0.000 0.232 270 R C 2.144 178.356 176.300 -0.147 0.000 1.116 270 R CA 1.907 57.986 56.100 -0.034 0.000 0.901 270 R CB -1.220 29.053 30.300 -0.044 0.000 0.850 270 R HN 0.544 nan 8.270 nan 0.000 0.431 271 A N 1.039 123.767 122.820 -0.152 0.000 2.019 271 A HA -0.139 4.181 4.320 0.001 0.000 0.219 271 A C 2.134 179.621 177.584 -0.163 0.000 1.164 271 A CA 1.044 52.977 52.037 -0.174 0.000 0.644 271 A CB -0.419 18.508 19.000 -0.122 0.000 0.805 271 A HN 0.236 nan 8.150 nan 0.000 0.449 272 L N -1.230 119.898 121.223 -0.160 0.000 2.046 272 L HA -0.055 4.286 4.340 0.001 0.000 0.208 272 L C 2.218 179.093 176.870 0.009 0.000 1.077 272 L CA 1.709 56.486 54.840 -0.105 0.000 0.747 272 L CB -0.875 41.050 42.059 -0.223 0.000 0.896 272 L HN 0.478 nan 8.230 nan 0.000 0.432 273 F N -0.149 119.764 119.950 -0.062 0.000 2.134 273 F HA -0.272 4.256 4.527 0.001 0.000 0.299 273 F C 2.138 177.942 175.800 0.006 0.000 1.097 273 F CA 1.233 59.239 58.000 0.009 0.000 1.264 273 F CB -0.311 38.637 39.000 -0.087 0.000 1.001 273 F HN 0.195 nan 8.300 nan 0.000 0.479 274 D N 0.065 120.283 120.400 -0.303 0.000 2.097 274 D HA -0.163 4.477 4.640 0.001 0.000 0.195 274 D C 2.125 178.451 176.300 0.043 0.000 0.989 274 D CA 1.054 54.800 54.000 -0.424 0.000 0.827 274 D CB -0.140 40.325 40.800 -0.558 0.000 0.966 274 D HN -0.059 nan 8.370 nan 0.000 0.456 275 K N 0.230 120.624 120.400 -0.010 0.000 2.113 275 K HA -0.132 4.189 4.320 0.001 0.000 0.208 275 K C 1.719 178.270 176.600 -0.081 0.000 1.047 275 K CA 1.134 57.389 56.287 -0.052 0.000 0.928 275 K CB -0.527 31.907 32.500 -0.110 0.000 0.716 275 K HN 0.521 nan 8.250 nan 0.000 0.446 276 H N 0.188 119.327 119.070 0.115 0.000 2.548 276 H HA 0.188 4.744 4.556 0.001 0.000 0.265 276 H C 0.149 175.592 175.328 0.191 0.000 0.969 276 H CA 0.026 56.158 56.048 0.140 0.000 1.155 276 H CB 0.349 30.196 29.762 0.141 0.000 1.394 276 H HN 0.149 nan 8.280 nan 0.000 0.570 277 R N -0.102 120.613 120.500 0.358 0.000 3.741 277 R HA -0.152 4.188 4.340 0.001 0.000 0.292 277 R C 0.522 176.952 176.300 0.218 0.000 1.176 277 R CA 0.542 56.840 56.100 0.330 0.000 0.794 277 R CB -1.836 28.575 30.300 0.185 0.000 1.213 277 R HN 0.144 nan 8.270 nan 0.000 0.494 278 V N -1.793 118.275 119.914 0.257 0.000 3.572 278 V HA -0.009 4.111 4.120 0.001 0.000 0.260 278 V C 0.797 176.876 176.094 -0.025 0.000 1.324 278 V CA 0.432 62.784 62.300 0.086 0.000 1.068 278 V CB -0.022 31.864 31.823 0.105 0.000 0.837 278 V HN 0.540 nan 8.190 nan 0.000 0.450 279 W N 4.546 125.837 121.300 -0.015 0.000 2.514 279 W HA 0.030 4.690 4.660 0.001 0.000 0.485 279 W C 0.989 177.420 176.519 -0.146 0.000 0.971 279 W CA 0.544 57.779 57.345 -0.183 0.000 1.763 279 W CB -0.264 29.109 29.460 -0.146 0.000 1.572 279 W HN 0.504 nan 8.180 nan 0.000 0.374 280 Q N 1.596 121.018 119.800 -0.629 0.000 2.245 280 Q HA 0.067 4.408 4.340 0.001 0.000 0.236 280 Q C 0.752 176.479 176.000 -0.455 0.000 0.842 280 Q CA 0.359 55.760 55.803 -0.670 0.000 0.945 280 Q CB 0.052 28.510 28.738 -0.467 0.000 1.122 280 Q HN 0.508 nan 8.270 nan 0.000 0.506 281 N N 0.740 119.255 118.700 -0.309 0.000 2.200 281 N HA 0.149 4.889 4.740 0.001 0.000 0.233 281 N C 1.087 176.498 175.510 -0.165 0.000 1.236 281 N CA -0.006 52.942 53.050 -0.171 0.000 0.845 281 N CB 0.334 38.798 38.487 -0.038 0.000 1.257 281 N HN 0.051 nan 8.380 nan 0.000 0.472 282 R N 0.471 120.850 120.500 -0.202 0.000 2.372 282 R HA -0.128 4.213 4.340 0.001 0.000 0.254 282 R C 0.455 176.620 176.300 -0.226 0.000 1.202 282 R CA 0.741 56.729 56.100 -0.187 0.000 1.042 282 R CB -0.266 29.914 30.300 -0.200 0.000 0.863 282 R HN 0.105 nan 8.270 nan 0.000 0.488 283 R N -0.100 120.220 120.500 -0.299 0.000 2.230 283 R HA 0.149 4.489 4.340 0.001 0.000 0.337 283 R C 0.093 176.316 176.300 -0.127 0.000 1.063 283 R CA 0.766 56.651 56.100 -0.358 0.000 0.935 283 R CB 0.915 30.828 30.300 -0.645 0.000 1.121 283 R HN 0.285 nan 8.270 nan 0.000 0.486 284 G N 3.701 112.445 108.800 -0.093 0.000 3.382 284 G HA2 -0.215 3.745 3.960 0.001 0.000 0.214 284 G HA3 -0.215 3.745 3.960 0.001 0.000 0.214 284 G C 0.706 175.602 174.900 -0.008 0.000 1.025 284 G CA 0.194 45.285 45.100 -0.015 0.000 0.869 284 G HN 0.528 nan 8.290 nan 0.000 0.458 285 M N 0.535 120.112 119.600 -0.039 0.000 2.123 285 M HA 0.236 4.716 4.480 0.001 0.000 0.263 285 M C 2.560 178.858 176.300 -0.002 0.000 1.069 285 M CA 1.403 56.686 55.300 -0.028 0.000 1.133 285 M CB -0.196 32.374 32.600 -0.049 0.000 1.356 285 M HN 0.219 nan 8.290 nan 0.000 0.415 286 M N -0.160 119.440 119.600 -0.000 0.000 2.117 286 M HA -0.097 4.384 4.480 0.001 0.000 0.262 286 M C 2.206 178.617 176.300 0.185 0.000 1.065 286 M CA 1.869 57.228 55.300 0.097 0.000 1.114 286 M CB -1.691 31.008 32.600 0.165 0.000 1.361 286 M HN 0.464 nan 8.290 nan 0.000 0.408 287 G N -0.986 107.955 108.800 0.236 0.000 2.448 287 G HA2 -0.183 3.777 3.960 0.001 0.000 0.218 287 G HA3 -0.183 3.777 3.960 0.001 0.000 0.218 287 G C 1.492 176.451 174.900 0.098 0.000 1.135 287 G CA 0.440 45.672 45.100 0.221 0.000 0.784 287 G HN 0.534 nan 8.290 nan 0.000 0.543 288 E N 0.306 120.544 120.200 0.063 0.000 2.106 288 E HA -0.011 4.340 4.350 0.001 0.000 0.192 288 E C 2.747 179.358 176.600 0.018 0.000 0.984 288 E CA 0.755 57.172 56.400 0.029 0.000 0.806 288 E CB -0.097 29.609 29.700 0.011 0.000 0.750 288 E HN 0.354 nan 8.360 nan 0.000 0.458 289 A N 1.074 123.906 122.820 0.020 0.000 1.855 289 A HA -0.149 4.171 4.320 0.001 0.000 0.215 289 A C 2.172 179.759 177.584 0.005 0.000 1.191 289 A CA 1.012 53.050 52.037 0.002 0.000 0.613 289 A CB -0.755 18.245 19.000 0.000 0.000 0.829 289 A HN 0.270 nan 8.150 nan 0.000 0.442 290 L N 0.012 121.250 121.223 0.024 0.000 2.081 290 L HA -0.230 4.111 4.340 0.001 0.000 0.212 290 L C 2.090 178.961 176.870 0.001 0.000 1.080 290 L CA 1.233 56.078 54.840 0.009 0.000 0.754 290 L CB -0.616 41.451 42.059 0.014 0.000 0.893 290 L HN 0.420 nan 8.230 nan 0.000 0.433 291 N N -0.187 118.519 118.700 0.010 0.000 2.396 291 N HA -0.116 4.625 4.740 0.001 0.000 0.180 291 N C 1.586 177.095 175.510 -0.002 0.000 1.028 291 N CA 0.864 53.917 53.050 0.005 0.000 0.893 291 N CB 0.102 38.596 38.487 0.012 0.000 0.967 291 N HN 0.169 nan 8.380 nan 0.000 0.440 292 R N -0.185 120.311 120.500 -0.006 0.000 2.476 292 R HA 0.362 4.703 4.340 0.001 0.000 0.276 292 R C -0.475 175.817 176.300 -0.014 0.000 0.941 292 R CA -0.020 56.075 56.100 -0.009 0.000 1.088 292 R CB 0.458 30.752 30.300 -0.009 0.000 1.216 292 R HN 0.016 nan 8.270 nan 0.000 0.533 293 L N 1.671 122.883 121.223 -0.017 0.000 2.272 293 L HA 0.417 4.757 4.340 0.001 0.000 0.289 293 L C 0.130 176.990 176.870 -0.018 0.000 1.032 293 L CA -0.750 54.077 54.840 -0.021 0.000 0.810 293 L CB 1.699 43.741 42.059 -0.028 0.000 1.205 293 L HN 0.113 nan 8.230 nan 0.000 0.422 294 S N 1.568 117.259 115.700 -0.015 0.000 2.592 294 S HA 0.162 4.632 4.470 0.001 0.000 0.271 294 S C 0.770 175.359 174.600 -0.018 0.000 1.326 294 S CA -0.726 57.466 58.200 -0.015 0.000 1.024 294 S CB 1.623 64.817 63.200 -0.010 0.000 0.921 294 S HN 0.635 nan 8.310 nan 0.000 0.527 295 Q N 1.568 121.357 119.800 -0.020 0.000 2.156 295 Q HA -0.148 4.192 4.340 0.001 0.000 0.211 295 Q C 2.321 178.310 176.000 -0.018 0.000 0.995 295 Q CA 2.687 58.477 55.803 -0.022 0.000 0.877 295 Q CB -1.392 27.332 28.738 -0.024 0.000 0.920 295 Q HN 1.027 nan 8.270 nan 0.000 0.416 296 T N -1.884 112.661 114.554 -0.015 0.000 2.857 296 T HA -0.115 4.235 4.350 0.001 0.000 0.266 296 T C 1.745 176.439 174.700 -0.010 0.000 1.048 296 T CA 1.006 63.100 62.100 -0.011 0.000 1.139 296 T CB -0.212 68.652 68.868 -0.008 0.000 0.874 296 T HN 0.233 nan 8.240 nan 0.000 0.455 297 Q N 0.395 120.189 119.800 -0.010 0.000 2.030 297 Q HA -0.041 4.300 4.340 0.001 0.000 0.204 297 Q C 2.298 178.288 176.000 -0.015 0.000 0.986 297 Q CA 1.279 57.076 55.803 -0.010 0.000 0.843 297 Q CB -0.451 28.279 28.738 -0.013 0.000 0.904 297 Q HN 0.289 nan 8.270 nan 0.000 0.420 298 L N 1.002 122.213 121.223 -0.020 0.000 2.089 298 L HA -0.261 4.080 4.340 0.001 0.000 0.213 298 L C 2.383 179.241 176.870 -0.019 0.000 1.079 298 L CA 1.803 56.629 54.840 -0.023 0.000 0.758 298 L CB -0.528 41.516 42.059 -0.025 0.000 0.891 298 L HN 0.155 nan 8.230 nan 0.000 0.433 299 R N -1.014 119.477 120.500 -0.015 0.000 2.062 299 R HA -0.178 4.162 4.340 0.001 0.000 0.231 299 R C 2.220 178.514 176.300 -0.009 0.000 1.136 299 R CA 1.736 57.829 56.100 -0.012 0.000 0.948 299 R CB -0.228 30.066 30.300 -0.010 0.000 0.845 299 R HN 0.488 nan 8.270 nan 0.000 0.430 300 Q N -0.239 119.557 119.800 -0.007 0.000 2.112 300 Q HA -0.180 4.160 4.340 0.001 0.000 0.206 300 Q C 2.053 178.051 176.000 -0.003 0.000 0.987 300 Q CA 1.848 57.649 55.803 -0.003 0.000 0.858 300 Q CB -0.212 28.527 28.738 0.001 0.000 0.905 300 Q HN 0.449 nan 8.270 nan 0.000 0.420 301 A N 0.255 123.070 122.820 -0.009 0.000 2.070 301 A HA -0.097 4.224 4.320 0.001 0.000 0.220 301 A C 2.215 179.792 177.584 -0.012 0.000 1.159 301 A CA 1.065 53.094 52.037 -0.012 0.000 0.656 301 A CB -0.274 18.710 19.000 -0.026 0.000 0.800 301 A HN 0.218 nan 8.150 nan 0.000 0.453 302 V N -0.064 119.843 119.914 -0.011 0.000 2.719 302 V HA -0.182 3.938 4.120 0.001 0.000 0.252 302 V C 2.538 178.628 176.094 -0.007 0.000 1.065 302 V CA 1.593 63.887 62.300 -0.010 0.000 1.086 302 V CB -0.581 31.236 31.823 -0.010 0.000 0.700 302 V HN 0.588 nan 8.190 nan 0.000 0.467 303 Q N 0.040 119.837 119.800 -0.005 0.000 2.049 303 Q HA -0.072 4.269 4.340 0.001 0.000 0.198 303 Q C 2.365 178.364 176.000 -0.003 0.000 0.971 303 Q CA 1.343 57.143 55.803 -0.004 0.000 0.833 303 Q CB -0.328 28.408 28.738 -0.002 0.000 0.896 303 Q HN 0.514 nan 8.270 nan 0.000 0.434 304 L N 0.713 121.937 121.223 0.001 0.000 1.989 304 L HA -0.208 4.133 4.340 0.001 0.000 0.211 304 L C 2.598 179.470 176.870 0.004 0.000 1.071 304 L CA 1.066 55.910 54.840 0.006 0.000 0.749 304 L CB -0.714 41.354 42.059 0.015 0.000 0.890 304 L HN 0.186 nan 8.230 nan 0.000 0.431 305 L N -0.551 120.674 121.223 0.003 0.000 2.081 305 L HA -0.251 4.089 4.340 0.001 0.000 0.212 305 L C 2.597 179.462 176.870 -0.009 0.000 1.080 305 L CA 1.596 56.437 54.840 0.002 0.000 0.754 305 L CB -0.286 41.773 42.059 -0.001 0.000 0.893 305 L HN 0.348 nan 8.230 nan 0.000 0.433 306 T N -0.872 113.675 114.554 -0.011 0.000 2.737 306 T HA -0.159 4.192 4.350 0.001 0.000 0.265 306 T C 1.904 176.589 174.700 -0.024 0.000 1.038 306 T CA 1.091 63.181 62.100 -0.017 0.000 1.144 306 T CB -0.093 68.766 68.868 -0.014 0.000 0.866 306 T HN 0.342 nan 8.240 nan 0.000 0.434 307 R N 0.692 121.180 120.500 -0.020 0.000 2.097 307 R HA -0.110 4.230 4.340 0.001 0.000 0.236 307 R C 2.758 179.037 176.300 -0.035 0.000 1.135 307 R CA 1.911 57.996 56.100 -0.025 0.000 0.934 307 R CB -1.149 29.142 30.300 -0.015 0.000 0.846 307 R HN 0.328 nan 8.270 nan 0.000 0.431 308 T N 0.906 115.443 114.554 -0.028 0.000 2.653 308 T HA -0.234 4.117 4.350 0.001 0.000 0.268 308 T C 1.704 176.370 174.700 -0.057 0.000 1.035 308 T CA 1.948 64.025 62.100 -0.037 0.000 1.154 308 T CB -0.304 68.549 68.868 -0.024 0.000 0.862 308 T HN 0.314 nan 8.240 nan 0.000 0.441 309 E N 0.573 120.743 120.200 -0.050 0.000 2.209 309 E HA -0.041 4.309 4.350 0.001 0.000 0.196 309 E C 1.922 178.473 176.600 -0.082 0.000 0.993 309 E CA 0.953 57.318 56.400 -0.058 0.000 0.819 309 E CB -0.382 29.294 29.700 -0.040 0.000 0.745 309 E HN 0.486 nan 8.360 nan 0.000 0.477 310 L N -0.884 120.290 121.223 -0.083 0.000 2.221 310 L HA -0.022 4.318 4.340 0.001 0.000 0.202 310 L C 2.259 179.037 176.870 -0.153 0.000 1.074 310 L CA 1.233 56.005 54.840 -0.112 0.000 0.795 310 L CB -0.363 41.648 42.059 -0.080 0.000 0.960 310 L HN 0.134 nan 8.230 nan 0.000 0.458 311 T N 0.738 115.226 114.554 -0.111 0.000 2.737 311 T HA -0.234 4.116 4.350 0.001 0.000 0.269 311 T C 1.713 176.329 174.700 -0.138 0.000 1.040 311 T CA 1.537 63.575 62.100 -0.104 0.000 1.142 311 T CB -0.226 68.606 68.868 -0.060 0.000 0.861 311 T HN 0.154 nan 8.240 nan 0.000 0.456 312 L N 0.086 121.226 121.223 -0.138 0.000 2.478 312 L HA 0.149 4.490 4.340 0.001 0.000 0.223 312 L C 1.564 178.296 176.870 -0.230 0.000 1.140 312 L CA 1.527 56.285 54.840 -0.137 0.000 0.842 312 L CB -0.131 41.864 42.059 -0.108 0.000 0.953 312 L HN 0.010 nan 8.230 nan 0.000 0.452 313 K N -1.594 118.586 120.400 -0.367 0.000 2.438 313 K HA 0.189 4.509 4.320 0.001 0.000 0.206 313 K C 1.188 176.967 176.600 -1.368 0.000 1.081 313 K CA 0.057 55.941 56.287 -0.672 0.000 1.053 313 K CB 0.773 33.099 32.500 -0.291 0.000 0.908 313 K HN 0.412 nan 8.250 nan 0.000 0.556 314 Q N 0.360 119.649 119.800 -0.852 0.000 2.387 314 Q HA 0.017 4.357 4.340 0.001 0.000 0.208 314 Q C 0.728 176.509 176.000 -0.364 0.000 0.935 314 Q CA 0.705 56.159 55.803 -0.582 0.000 0.891 314 Q CB 0.432 29.028 28.738 -0.238 0.000 1.007 314 Q HN 0.111 nan 8.270 nan 0.000 0.548 315 D N -0.228 120.040 120.400 -0.220 0.000 2.348 315 D HA -0.009 4.631 4.640 0.001 0.000 0.211 315 D C -0.572 175.813 176.300 0.141 0.000 0.998 315 D CA 0.193 54.198 54.000 0.009 0.000 0.873 315 D CB 0.153 40.958 40.800 0.007 0.000 0.925 315 D HN 0.134 nan 8.370 nan 0.000 0.524 316 Y N -0.021 120.280 120.300 0.003 0.000 3.001 316 Y HA -0.107 4.444 4.550 0.000 0.000 0.199 316 Y C 1.115 177.020 175.900 0.009 0.000 1.320 316 Y CA 0.481 58.582 58.100 0.002 0.000 0.974 316 Y CB -1.799 36.661 38.460 0.001 0.000 1.291 316 Y HN 0.137 nan 8.280 nan 0.000 0.465 317 G N 0.412 109.272 108.800 0.100 0.000 2.465 317 G HA2 -0.003 3.957 3.960 0.001 0.000 0.230 317 G HA3 -0.003 3.957 3.960 0.001 0.000 0.230 317 G C -0.034 174.903 174.900 0.061 0.000 1.324 317 G CA -0.352 44.799 45.100 0.084 0.000 0.878 317 G HN 0.432 nan 8.290 nan 0.000 0.497 318 Q N 0.858 120.680 119.800 0.038 0.000 2.189 318 Q HA 0.346 4.686 4.340 0.001 0.000 0.221 318 Q C 1.198 177.227 176.000 0.050 0.000 0.848 318 Q CA 0.221 56.043 55.803 0.032 0.000 1.007 318 Q CB 0.504 29.245 28.738 0.006 0.000 1.116 318 Q HN 1.467 nan 8.270 nan 0.000 0.481 319 S N -1.658 114.092 115.700 0.084 0.000 3.572 319 S HA -0.158 4.313 4.470 0.001 0.000 0.394 319 S C 0.759 175.436 174.600 0.127 0.000 0.923 319 S CA 0.310 58.599 58.200 0.147 0.000 1.291 319 S CB -2.277 61.004 63.200 0.135 0.000 0.914 319 S HN 0.281 nan 8.310 nan 0.000 0.545 320 V N 0.087 120.035 119.914 0.056 0.000 2.469 320 V HA -0.225 3.895 4.120 0.001 0.000 0.251 320 V C 2.304 178.391 176.094 -0.012 0.000 1.064 320 V CA 2.482 64.760 62.300 -0.036 0.000 1.066 320 V CB -1.116 30.614 31.823 -0.156 0.000 0.667 320 V HN 0.887 nan 8.190 nan 0.000 0.461 321 W N 0.269 121.546 121.300 -0.039 0.000 2.290 321 W HA -0.312 4.349 4.660 0.001 0.000 0.311 321 W C 2.620 179.119 176.519 -0.033 0.000 1.238 321 W CA 1.983 59.294 57.345 -0.057 0.000 1.255 321 W CB -0.962 28.459 29.460 -0.065 0.000 1.145 321 W HN 0.233 nan 8.180 nan 0.000 0.506 322 A N 0.391 123.344 122.820 0.221 0.000 1.873 322 A HA -0.285 4.036 4.320 0.001 0.000 0.218 322 A C 1.869 179.513 177.584 0.101 0.000 1.193 322 A CA 2.099 54.215 52.037 0.131 0.000 0.629 322 A CB -0.924 18.133 19.000 0.094 0.000 0.826 322 A HN 0.411 nan 8.150 nan 0.000 0.447 323 E N -0.267 119.977 120.200 0.074 0.000 2.153 323 E HA -0.154 4.197 4.350 0.001 0.000 0.194 323 E C 1.978 178.626 176.600 0.079 0.000 0.988 323 E CA 1.025 57.460 56.400 0.058 0.000 0.811 323 E CB -0.324 29.393 29.700 0.029 0.000 0.746 323 E HN 0.664 nan 8.360 nan 0.000 0.466 324 L N 0.672 121.939 121.223 0.074 0.000 2.141 324 L HA -0.176 4.165 4.340 0.001 0.000 0.209 324 L C 2.606 179.596 176.870 0.200 0.000 1.094 324 L CA 1.065 55.978 54.840 0.121 0.000 0.763 324 L CB -0.306 41.724 42.059 -0.047 0.000 0.908 324 L HN 0.165 nan 8.230 nan 0.000 0.437 325 E N 0.313 120.605 120.200 0.153 0.000 2.028 325 E HA -0.165 4.186 4.350 0.001 0.000 0.191 325 E C 2.186 178.874 176.600 0.146 0.000 0.988 325 E CA 1.127 57.621 56.400 0.156 0.000 0.799 325 E CB -0.168 29.605 29.700 0.122 0.000 0.755 325 E HN 0.394 nan 8.360 nan 0.000 0.447 326 G N 1.302 110.171 108.800 0.116 0.000 2.432 326 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 326 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 326 G C 1.553 176.511 174.900 0.098 0.000 1.135 326 G CA 0.556 45.714 45.100 0.096 0.000 0.767 326 G HN 0.280 nan 8.290 nan 0.000 0.550 327 L N 1.283 122.575 121.223 0.114 0.000 2.072 327 L HA -0.076 4.264 4.340 0.001 0.000 0.205 327 L C 3.232 180.156 176.870 0.090 0.000 1.079 327 L CA 1.663 56.562 54.840 0.098 0.000 0.752 327 L CB -0.220 41.913 42.059 0.123 0.000 0.906 327 L HN 0.399 nan 8.230 nan 0.000 0.436 328 S N -0.517 115.283 115.700 0.166 0.000 2.442 328 S HA -0.152 4.319 4.470 0.001 0.000 0.236 328 S C 1.791 176.426 174.600 0.058 0.000 1.007 328 S CA 0.881 59.160 58.200 0.132 0.000 0.965 328 S CB -0.571 62.832 63.200 0.337 0.000 0.773 328 S HN 0.447 nan 8.310 nan 0.000 0.504 329 L N 0.208 121.484 121.223 0.087 0.000 2.270 329 L HA 0.159 4.500 4.340 0.001 0.000 0.210 329 L C 2.474 179.376 176.870 0.054 0.000 1.104 329 L CA 0.363 55.261 54.840 0.097 0.000 0.804 329 L CB -0.383 41.775 42.059 0.164 0.000 0.937 329 L HN 0.298 nan 8.230 nan 0.000 0.450 330 L N 0.320 121.563 121.223 0.034 0.000 2.240 330 L HA -0.063 4.277 4.340 0.001 0.000 0.211 330 L C 2.011 178.856 176.870 -0.042 0.000 1.106 330 L CA 1.515 56.365 54.840 0.016 0.000 0.793 330 L CB -0.337 41.734 42.059 0.019 0.000 0.927 330 L HN 0.304 nan 8.230 nan 0.000 0.446 331 L N -1.526 119.650 121.223 -0.078 0.000 2.650 331 L HA -0.078 4.263 4.340 0.001 0.000 0.235 331 L C 1.586 178.362 176.870 -0.156 0.000 1.149 331 L CA -0.180 54.595 54.840 -0.107 0.000 0.887 331 L CB -0.410 41.574 42.059 -0.124 0.000 1.021 331 L HN 0.314 nan 8.230 nan 0.000 0.441 332 C N -2.612 116.534 119.300 -0.257 0.000 3.685 332 C HA 0.253 4.713 4.460 0.001 0.000 0.513 332 C C 0.797 175.517 174.990 -0.450 0.000 1.448 332 C CA -0.394 58.378 59.018 -0.410 0.000 2.275 332 C CB 0.083 27.464 27.740 -0.598 0.000 3.373 332 C HN 0.344 nan 8.230 nan 0.000 0.627 333 H N 1.188 120.259 119.070 0.002 0.000 2.622 333 H HA 0.360 4.917 4.556 0.001 0.000 0.363 333 H C -0.662 174.666 175.328 0.001 0.000 1.151 333 H CA -0.324 55.725 56.048 0.002 0.000 1.184 333 H CB 0.788 30.554 29.762 0.007 0.000 1.643 333 H HN 0.197 nan 8.280 nan 0.000 0.531 334 K N 3.281 123.753 120.400 0.120 0.000 2.412 334 K HA 0.142 4.463 4.320 0.001 0.000 0.281 334 K C -1.961 174.675 176.600 0.060 0.000 1.027 334 K CA -1.115 55.209 56.287 0.062 0.000 0.989 334 K CB 0.225 32.751 32.500 0.043 0.000 0.935 334 K HN 0.429 nan 8.250 nan 0.000 0.475 335 P HA 0.378 nan 4.420 nan 0.000 0.284 335 P C -0.602 176.711 177.300 0.021 0.000 1.287 335 P CA -0.633 62.487 63.100 0.034 0.000 0.824 335 P CB 1.047 32.764 31.700 0.027 0.000 1.180 336 L N -0.908 120.326 121.223 0.018 0.000 2.260 336 L HA 0.630 4.971 4.340 0.001 0.000 0.265 336 L C 0.942 177.817 176.870 0.009 0.000 1.015 336 L CA -1.151 53.695 54.840 0.011 0.000 0.826 336 L CB 1.065 43.130 42.059 0.010 0.000 1.373 336 L HN 0.317 nan 8.230 nan 0.000 0.450 337 A N -0.145 122.678 122.820 0.006 0.000 2.797 337 A HA 0.240 4.561 4.320 0.001 0.000 0.287 337 A C -0.424 177.163 177.584 0.004 0.000 1.369 337 A CA -0.215 51.825 52.037 0.004 0.000 0.968 337 A CB -0.862 18.140 19.000 0.002 0.000 1.069 337 A HN 0.627 nan 8.150 nan 0.000 0.571 338 D N 0.000 120.404 120.400 0.006 0.000 6.856 338 D HA 0.000 4.640 4.640 0.001 0.000 0.175 338 D CA 0.000 54.004 54.000 0.006 0.000 0.868 338 D CB 0.000 40.804 40.800 0.006 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683