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 1tug_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNcISHAEP VSSSFAVRKR ANDIALKCKY cEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.382 176.300 0.137 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 T N 2.036 116.675 114.554 0.142 0.000 4.029 2 T HA 0.248 4.598 4.350 -0.000 0.000 0.226 2 T C -0.189 174.598 174.700 0.144 0.000 0.838 2 T CA 0.234 62.394 62.100 0.100 0.000 0.907 2 T CB -0.947 67.941 68.868 0.033 0.000 1.296 2 T HN 0.415 nan 8.240 nan 0.000 0.711 3 H N 1.851 120.949 119.070 0.048 0.000 2.589 3 H HA 0.595 5.151 4.556 -0.000 0.000 0.335 3 H C -0.918 174.427 175.328 0.028 0.000 1.019 3 H CA -1.455 54.613 56.048 0.034 0.000 1.213 3 H CB 1.268 31.050 29.762 0.032 0.000 1.472 3 H HN 0.385 nan 8.280 nan 0.000 0.508 4 D N 2.935 123.386 120.400 0.084 0.000 2.192 4 D HA 0.035 4.675 4.640 -0.000 0.000 0.200 4 D C 0.361 176.665 176.300 0.007 0.000 1.281 4 D CA -0.415 53.606 54.000 0.036 0.000 0.895 4 D CB 0.754 41.587 40.800 0.054 0.000 1.643 4 D HN 0.559 nan 8.370 nan 0.000 0.510 5 N N 2.645 121.331 118.700 -0.023 0.000 2.236 5 N HA -0.076 4.664 4.740 -0.000 0.000 0.195 5 N C 0.225 175.725 175.510 -0.017 0.000 1.048 5 N CA 0.376 53.404 53.050 -0.037 0.000 0.927 5 N CB -0.272 38.173 38.487 -0.070 0.000 1.112 5 N HN 0.256 nan 8.380 nan 0.000 0.482 6 K N 0.940 121.330 120.400 -0.016 0.000 2.872 6 K HA -0.186 4.134 4.320 -0.000 0.000 0.243 6 K C -0.105 176.493 176.600 -0.002 0.000 0.919 6 K CA 0.771 57.054 56.287 -0.007 0.000 0.682 6 K CB -1.658 30.839 32.500 -0.006 0.000 1.258 6 K HN 0.634 nan 8.250 nan 0.000 0.485 7 L N -3.310 117.913 121.223 -0.001 0.000 4.263 7 L HA -0.198 4.142 4.340 -0.000 0.000 0.393 7 L C 0.135 177.008 176.870 0.006 0.000 1.123 7 L CA 0.950 55.792 54.840 0.002 0.000 0.981 7 L CB -1.207 40.853 42.059 0.001 0.000 2.145 7 L HN 0.341 nan 8.230 nan 0.000 0.656 8 Q N -0.529 119.276 119.800 0.009 0.000 2.511 8 Q HA 0.786 5.126 4.340 -0.000 0.000 0.289 8 Q C -0.586 175.425 176.000 0.017 0.000 1.021 8 Q CA 0.068 55.878 55.803 0.012 0.000 0.785 8 Q CB 2.924 31.670 28.738 0.013 0.000 1.472 8 Q HN 0.922 nan 8.270 nan 0.000 0.411 9 V N 0.348 120.273 119.914 0.017 0.000 4.079 9 V HA -0.144 3.976 4.120 -0.000 0.000 0.492 9 V C -0.184 175.926 176.094 0.026 0.000 0.683 9 V CA 0.635 62.946 62.300 0.019 0.000 1.948 9 V CB -0.572 31.262 31.823 0.019 0.000 2.331 9 V HN 0.713 nan 8.190 nan 0.000 0.505 10 E N 3.272 123.488 120.200 0.027 0.000 2.232 10 E HA 0.876 5.226 4.350 -0.000 0.000 0.265 10 E C 0.517 177.145 176.600 0.048 0.000 1.001 10 E CA -0.105 56.321 56.400 0.042 0.000 0.870 10 E CB 2.051 31.777 29.700 0.043 0.000 1.175 10 E HN 1.380 nan 8.360 nan 0.000 0.407 11 A N 1.572 124.443 122.820 0.085 0.000 2.287 11 A HA 0.625 4.945 4.320 -0.000 0.000 0.273 11 A C 0.012 177.629 177.584 0.056 0.000 1.091 11 A CA -0.320 51.777 52.037 0.100 0.000 0.817 11 A CB 0.082 19.197 19.000 0.193 0.000 1.069 11 A HN 0.502 nan 8.150 nan 0.000 0.492 12 I N -2.214 118.319 120.570 -0.062 0.000 2.934 12 I HA 0.557 4.727 4.170 -0.000 0.000 0.306 12 I C 0.657 176.463 176.117 -0.519 0.000 1.110 12 I CA -0.942 60.222 61.300 -0.227 0.000 1.019 12 I CB 2.017 39.927 38.000 -0.150 0.000 1.227 12 I HN 0.775 nan 8.210 nan 0.000 0.434 13 K N 2.024 122.034 120.400 -0.650 0.000 1.991 13 K HA 0.159 4.479 4.320 -0.000 0.000 0.207 13 K C 0.716 177.132 176.600 -0.307 0.000 1.045 13 K CA 1.101 56.934 56.287 -0.757 0.000 0.937 13 K CB 0.258 32.464 32.500 -0.489 0.000 0.720 13 K HN 0.699 nan 8.250 nan 0.000 0.438 14 R N -1.955 118.430 120.500 -0.193 0.000 2.950 14 R HA 0.514 4.854 4.340 -0.000 0.000 0.253 14 R C -0.580 175.578 176.300 -0.236 0.000 1.168 14 R CA -0.215 55.831 56.100 -0.089 0.000 1.014 14 R CB 2.088 32.402 30.300 0.023 0.000 1.228 14 R HN 0.494 nan 8.270 nan 0.000 0.487 15 G N -0.356 108.148 108.800 -0.493 0.000 2.337 15 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.197 15 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.197 15 G C -1.249 173.300 174.900 -0.584 0.000 1.238 15 G CA -0.626 44.062 45.100 -0.687 0.000 1.119 15 G HN 0.573 nan 8.290 nan 0.000 0.514 16 T N -0.378 113.965 114.554 -0.351 0.000 2.912 16 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 16 T C -0.806 173.821 174.700 -0.121 0.000 1.052 16 T CA -0.282 61.702 62.100 -0.194 0.000 0.996 16 T CB 2.162 70.930 68.868 -0.166 0.000 1.070 16 T HN 1.125 nan 8.240 nan 0.000 0.465 17 V N 4.206 124.073 119.914 -0.077 0.000 2.407 17 V HA 0.479 4.599 4.120 -0.000 0.000 0.291 17 V C -0.400 175.649 176.094 -0.075 0.000 1.018 17 V CA -0.790 61.466 62.300 -0.074 0.000 0.842 17 V CB 1.364 33.148 31.823 -0.066 0.000 0.996 17 V HN 0.753 nan 8.190 nan 0.000 0.426 18 I N 3.947 124.470 120.570 -0.078 0.000 2.306 18 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 18 I C -0.258 175.796 176.117 -0.105 0.000 1.036 18 I CA -0.092 61.162 61.300 -0.076 0.000 1.221 18 I CB 1.176 39.139 38.000 -0.062 0.000 1.385 18 I HN 0.508 nan 8.210 nan 0.000 0.472 19 D N 5.015 125.316 120.400 -0.165 0.000 2.384 19 D HA 0.268 4.908 4.640 -0.000 0.000 0.250 19 D C 0.515 176.668 176.300 -0.245 0.000 1.029 19 D CA -0.055 53.733 54.000 -0.353 0.000 0.990 19 D CB 0.892 41.292 40.800 -0.667 0.000 1.175 19 D HN 0.495 nan 8.370 nan 0.000 0.532 20 H N -0.282 118.796 119.070 0.013 0.000 2.820 20 H HA -0.158 4.398 4.556 -0.000 0.000 0.295 20 H C -0.042 175.300 175.328 0.023 0.000 1.187 20 H CA 0.228 56.286 56.048 0.016 0.000 1.144 20 H CB -1.910 27.858 29.762 0.010 0.000 1.354 20 H HN 0.226 nan 8.280 nan 0.000 0.395 21 I N 2.617 123.238 120.570 0.085 0.000 2.533 21 I HA 0.092 4.262 4.170 -0.000 0.000 0.284 21 I C -1.358 174.811 176.117 0.088 0.000 1.109 21 I CA -2.555 58.792 61.300 0.078 0.000 1.412 21 I CB -0.031 38.002 38.000 0.054 0.000 1.396 21 I HN -0.080 nan 8.210 nan 0.000 0.543 22 P HA 0.103 nan 4.420 nan 0.000 0.270 22 P C -0.164 177.182 177.300 0.077 0.000 1.223 22 P CA -0.294 62.855 63.100 0.081 0.000 0.785 22 P CB 0.652 32.400 31.700 0.081 0.000 0.923 23 A N 2.184 125.044 122.820 0.065 0.000 2.364 23 A HA -0.018 4.302 4.320 -0.000 0.000 0.258 23 A C 1.080 178.704 177.584 0.067 0.000 1.131 23 A CA 0.023 52.096 52.037 0.060 0.000 0.800 23 A CB -0.833 18.195 19.000 0.046 0.000 1.086 23 A HN 0.621 nan 8.150 nan 0.000 0.508 24 Q N -1.889 117.949 119.800 0.062 0.000 2.241 24 Q HA -0.228 4.112 4.340 -0.000 0.000 0.227 24 Q C 0.915 176.972 176.000 0.094 0.000 0.921 24 Q CA 1.219 57.065 55.803 0.070 0.000 1.197 24 Q CB -1.177 27.593 28.738 0.053 0.000 1.820 24 Q HN 0.649 nan 8.270 nan 0.000 0.571 25 I N -2.087 118.542 120.570 0.100 0.000 3.526 25 I HA 0.012 4.182 4.170 -0.000 0.000 0.294 25 I C 2.292 178.460 176.117 0.085 0.000 1.229 25 I CA 1.212 62.572 61.300 0.099 0.000 1.408 25 I CB -1.143 36.934 38.000 0.128 0.000 1.127 25 I HN 0.183 nan 8.210 nan 0.000 0.439 26 G N 0.788 109.649 108.800 0.101 0.000 2.446 26 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 26 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 26 G C 1.670 176.645 174.900 0.125 0.000 1.168 26 G CA 0.525 45.683 45.100 0.097 0.000 0.771 26 G HN 0.248 nan 8.290 nan 0.000 0.551 27 F N 1.322 121.270 119.950 -0.003 0.000 2.186 27 F HA 0.102 4.629 4.527 -0.000 0.000 0.299 27 F C 2.667 178.447 175.800 -0.034 0.000 1.090 27 F CA 1.397 59.389 58.000 -0.014 0.000 1.307 27 F CB -0.107 38.884 39.000 -0.015 0.000 1.019 27 F HN 0.026 nan 8.300 nan 0.000 0.489 28 K N 0.036 120.445 120.400 0.015 0.000 2.063 28 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 28 K C 2.037 178.502 176.600 -0.225 0.000 1.048 28 K CA 1.876 58.077 56.287 -0.143 0.000 0.928 28 K CB -0.413 31.997 32.500 -0.150 0.000 0.713 28 K HN 0.320 nan 8.250 nan 0.000 0.442 29 L N 0.683 121.856 121.223 -0.084 0.000 2.056 29 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 29 L C 2.331 179.232 176.870 0.051 0.000 1.078 29 L CA 0.931 55.837 54.840 0.110 0.000 0.749 29 L CB -0.619 41.502 42.059 0.103 0.000 0.901 29 L HN 0.141 nan 8.230 nan 0.000 0.433 30 L N -0.609 120.540 121.223 -0.122 0.000 1.990 30 L HA -0.249 4.091 4.340 -0.000 0.000 0.213 30 L C 2.794 179.499 176.870 -0.276 0.000 1.072 30 L CA 1.375 56.091 54.840 -0.208 0.000 0.755 30 L CB -0.671 41.170 42.059 -0.362 0.000 0.889 30 L HN 0.190 nan 8.230 nan 0.000 0.432 31 S N -0.151 115.279 115.700 -0.449 0.000 2.344 31 S HA -0.126 4.344 4.470 -0.000 0.000 0.217 31 S C 1.953 176.376 174.600 -0.295 0.000 1.033 31 S CA 1.277 59.232 58.200 -0.409 0.000 1.017 31 S CB -0.357 62.579 63.200 -0.439 0.000 0.941 31 S HN 0.249 nan 8.310 nan 0.000 0.430 32 L N -0.350 120.649 121.223 -0.374 0.000 2.046 32 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 32 L C 1.373 177.885 176.870 -0.598 0.000 1.077 32 L CA 1.330 55.831 54.840 -0.565 0.000 0.747 32 L CB -0.379 41.138 42.059 -0.904 0.000 0.896 32 L HN 0.299 nan 8.230 nan 0.000 0.432 33 F N -0.347 119.531 119.950 -0.120 0.000 2.645 33 F HA 0.155 4.682 4.527 -0.000 0.000 0.300 33 F C 0.627 176.386 175.800 -0.069 0.000 1.115 33 F CA -0.602 57.356 58.000 -0.071 0.000 1.355 33 F CB -0.247 38.719 39.000 -0.057 0.000 1.026 33 F HN -0.114 nan 8.300 nan 0.000 0.536 34 K N 1.107 121.512 120.400 0.009 0.000 3.490 34 K HA -0.226 4.094 4.320 -0.000 0.000 0.273 34 K C 0.474 177.074 176.600 -0.000 0.000 0.916 34 K CA 0.305 56.578 56.287 -0.023 0.000 0.718 34 K CB -1.935 30.552 32.500 -0.021 0.000 1.477 34 K HN 0.487 nan 8.250 nan 0.000 0.452 35 L N -0.097 121.123 121.223 -0.005 0.000 2.558 35 L HA -0.047 4.293 4.340 -0.000 0.000 0.225 35 L C 2.464 179.320 176.870 -0.023 0.000 1.128 35 L CA 1.286 56.122 54.840 -0.006 0.000 0.868 35 L CB -0.198 41.858 42.059 -0.006 0.000 1.006 35 L HN 0.515 nan 8.230 nan 0.000 0.454 36 T N -3.912 110.622 114.554 -0.033 0.000 3.065 36 T HA 0.015 4.365 4.350 -0.000 0.000 0.252 36 T C 0.845 175.534 174.700 -0.018 0.000 1.099 36 T CA -0.112 61.973 62.100 -0.025 0.000 1.063 36 T CB -0.122 68.732 68.868 -0.023 0.000 0.948 36 T HN 0.257 nan 8.240 nan 0.000 0.506 37 E N 2.194 122.383 120.200 -0.018 0.000 1.999 37 E HA 0.266 4.616 4.350 -0.000 0.000 0.296 37 E C -0.277 176.317 176.600 -0.010 0.000 1.187 37 E CA -0.093 56.300 56.400 -0.013 0.000 1.229 37 E CB -0.228 29.465 29.700 -0.012 0.000 1.131 37 E HN 0.374 nan 8.360 nan 0.000 0.478 38 T N 0.778 115.325 114.554 -0.012 0.000 2.907 38 T HA 0.096 4.446 4.350 -0.000 0.000 0.344 38 T C -1.463 173.228 174.700 -0.014 0.000 1.675 38 T CA -0.815 61.277 62.100 -0.014 0.000 1.076 38 T CB 1.126 69.981 68.868 -0.021 0.000 1.483 38 T HN 0.280 nan 8.240 nan 0.000 0.487 39 D N 1.528 121.920 120.400 -0.014 0.000 2.501 39 D HA 0.238 4.878 4.640 -0.000 0.000 0.226 39 D C 0.423 176.712 176.300 -0.018 0.000 1.198 39 D CA -0.305 53.688 54.000 -0.013 0.000 0.830 39 D CB 0.347 41.142 40.800 -0.009 0.000 1.014 39 D HN 0.244 nan 8.370 nan 0.000 0.496 40 Q N 0.592 120.376 119.800 -0.027 0.000 2.260 40 Q HA 0.310 4.650 4.340 -0.000 0.000 0.238 40 Q C 0.062 176.039 176.000 -0.038 0.000 0.948 40 Q CA -0.604 55.177 55.803 -0.037 0.000 0.895 40 Q CB 1.572 30.278 28.738 -0.054 0.000 1.218 40 Q HN 0.161 nan 8.270 nan 0.000 0.470 41 R N 1.331 121.806 120.500 -0.042 0.000 2.480 41 R HA 0.130 4.470 4.340 -0.000 0.000 0.303 41 R C -0.321 175.953 176.300 -0.043 0.000 0.985 41 R CA 0.529 56.606 56.100 -0.037 0.000 1.051 41 R CB 0.005 30.281 30.300 -0.039 0.000 0.935 41 R HN 0.402 nan 8.270 nan 0.000 0.410 42 I N 2.721 123.273 120.570 -0.029 0.000 2.465 42 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 42 I C -0.380 175.727 176.117 -0.017 0.000 1.014 42 I CA -0.777 60.505 61.300 -0.029 0.000 1.093 42 I CB 2.365 40.352 38.000 -0.023 0.000 1.267 42 I HN 0.481 nan 8.210 nan 0.000 0.431 43 T N 6.807 121.349 114.554 -0.021 0.000 2.786 43 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 43 T C -0.352 174.345 174.700 -0.004 0.000 0.992 43 T CA -0.327 61.767 62.100 -0.010 0.000 0.954 43 T CB 1.165 70.024 68.868 -0.014 0.000 0.934 43 T HN 0.245 nan 8.240 nan 0.000 0.440 44 I N 2.155 122.731 120.570 0.010 0.000 2.466 44 I HA 0.616 4.786 4.170 -0.000 0.000 0.289 44 I C 0.540 176.670 176.117 0.021 0.000 1.026 44 I CA -0.557 60.755 61.300 0.020 0.000 1.078 44 I CB 2.124 40.152 38.000 0.046 0.000 1.249 44 I HN 0.734 nan 8.210 nan 0.000 0.429 45 G N 6.683 115.493 108.800 0.017 0.000 2.417 45 G HA2 0.770 4.730 3.960 -0.000 0.000 0.320 45 G HA3 0.770 4.730 3.960 -0.000 0.000 0.320 45 G C -0.993 173.921 174.900 0.024 0.000 1.204 45 G CA -0.478 44.633 45.100 0.017 0.000 0.923 45 G HN 0.431 nan 8.290 nan 0.000 0.466 46 L N 2.106 123.343 121.223 0.023 0.000 2.346 46 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 46 L C 0.191 177.073 176.870 0.020 0.000 1.006 46 L CA -1.085 53.771 54.840 0.027 0.000 0.817 46 L CB 1.867 43.941 42.059 0.026 0.000 1.272 46 L HN 0.554 nan 8.230 nan 0.000 0.421 47 N N 1.106 119.822 118.700 0.026 0.000 2.776 47 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 47 N C -0.574 174.951 175.510 0.025 0.000 1.112 47 N CA 0.683 53.747 53.050 0.024 0.000 0.733 47 N CB -1.427 37.068 38.487 0.014 0.000 1.097 47 N HN 0.489 nan 8.380 nan 0.000 0.558 48 L N -0.281 120.959 121.223 0.029 0.000 2.467 48 L HA 0.421 4.761 4.340 -0.000 0.000 0.270 48 L C -1.859 175.035 176.870 0.040 0.000 1.205 48 L CA -1.485 53.373 54.840 0.031 0.000 0.828 48 L CB -0.173 41.905 42.059 0.032 0.000 1.101 48 L HN -0.167 nan 8.230 nan 0.000 0.479 49 P HA 0.069 nan 4.420 nan 0.000 0.285 49 P C -0.159 177.177 177.300 0.060 0.000 1.259 49 P CA -0.497 62.630 63.100 0.044 0.000 0.794 49 P CB 1.422 33.143 31.700 0.036 0.000 0.940 50 S N 2.336 118.074 115.700 0.064 0.000 2.768 50 S HA 0.344 4.814 4.470 -0.000 0.000 0.246 50 S C 1.330 175.962 174.600 0.053 0.000 1.006 50 S CA 0.441 58.689 58.200 0.081 0.000 1.075 50 S CB -1.831 61.416 63.200 0.079 0.000 0.786 50 S HN 0.752 nan 8.310 nan 0.000 0.468 51 G N 1.366 110.197 108.800 0.052 0.000 3.586 51 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 51 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 51 G C 0.444 175.362 174.900 0.030 0.000 1.411 51 G CA 0.394 45.519 45.100 0.042 0.000 0.898 51 G HN 0.519 nan 8.290 nan 0.000 0.575 52 E N -1.115 119.100 120.200 0.023 0.000 2.436 52 E HA 0.143 4.493 4.350 -0.000 0.000 0.167 52 E C 1.052 177.660 176.600 0.014 0.000 0.898 52 E CA -0.086 56.325 56.400 0.018 0.000 1.354 52 E CB -0.268 29.440 29.700 0.014 0.000 1.442 52 E HN 0.477 nan 8.360 nan 0.000 0.671 53 M N 1.319 120.926 119.600 0.012 0.000 3.484 53 M HA 0.192 4.672 4.480 -0.000 0.000 0.196 53 M C 0.596 176.907 176.300 0.018 0.000 1.359 53 M CA 1.082 56.386 55.300 0.007 0.000 1.510 53 M CB -1.329 31.264 32.600 -0.011 0.000 1.284 53 M HN 0.249 nan 8.290 nan 0.000 0.463 54 G N 2.470 111.282 108.800 0.021 0.000 2.512 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.240 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.240 54 G C -0.743 174.176 174.900 0.032 0.000 1.246 54 G CA -0.200 44.915 45.100 0.025 0.000 0.919 54 G HN 0.782 nan 8.290 nan 0.000 0.577 55 R N 0.046 120.567 120.500 0.035 0.000 2.393 55 R HA 0.683 5.023 4.340 -0.000 0.000 0.315 55 R C 0.131 176.460 176.300 0.050 0.000 0.952 55 R CA -0.674 55.450 56.100 0.039 0.000 0.842 55 R CB 1.719 32.037 30.300 0.031 0.000 1.163 55 R HN 0.898 nan 8.270 nan 0.000 0.450 56 K N 1.723 122.159 120.400 0.060 0.000 2.139 56 K HA 0.404 4.724 4.320 -0.000 0.000 0.243 56 K C -1.080 175.553 176.600 0.055 0.000 0.983 56 K CA -0.897 55.433 56.287 0.072 0.000 0.890 56 K CB 1.268 33.834 32.500 0.110 0.000 1.090 56 K HN 0.380 nan 8.250 nan 0.000 0.445 57 D N 0.546 120.978 120.400 0.054 0.000 2.440 57 D HA 0.520 5.160 4.640 -0.000 0.000 0.258 57 D C -0.860 175.451 176.300 0.018 0.000 1.092 57 D CA -0.457 53.568 54.000 0.041 0.000 1.016 57 D CB 1.338 42.170 40.800 0.054 0.000 1.141 57 D HN 0.476 nan 8.370 nan 0.000 0.552 58 L N 0.336 121.564 121.223 0.008 0.000 2.565 58 L HA 0.471 4.811 4.340 -0.000 0.000 0.261 58 L C -1.760 175.100 176.870 -0.018 0.000 0.932 58 L CA -0.411 54.414 54.840 -0.024 0.000 0.878 58 L CB 1.491 43.529 42.059 -0.034 0.000 1.333 58 L HN 0.307 nan 8.230 nan 0.000 0.409 59 I N 4.156 124.706 120.570 -0.033 0.000 2.447 59 I HA 0.416 4.586 4.170 -0.000 0.000 0.287 59 I C -0.769 175.318 176.117 -0.050 0.000 1.023 59 I CA -0.532 60.749 61.300 -0.030 0.000 1.083 59 I CB 1.952 39.937 38.000 -0.025 0.000 1.245 59 I HN 0.421 nan 8.210 nan 0.000 0.434 60 K N 7.120 127.491 120.400 -0.048 0.000 2.339 60 K HA 0.610 4.930 4.320 -0.000 0.000 0.264 60 K C -0.976 175.578 176.600 -0.077 0.000 0.986 60 K CA -0.495 55.752 56.287 -0.066 0.000 0.866 60 K CB 1.730 34.197 32.500 -0.055 0.000 1.103 60 K HN 0.481 nan 8.250 nan 0.000 0.441 61 I N 2.738 123.243 120.570 -0.108 0.000 2.428 61 I HA 0.214 4.384 4.170 -0.000 0.000 0.279 61 I C 0.252 176.263 176.117 -0.177 0.000 1.040 61 I CA -0.604 60.622 61.300 -0.123 0.000 1.171 61 I CB 0.889 38.814 38.000 -0.125 0.000 1.312 61 I HN 0.506 nan 8.210 nan 0.000 0.470 62 E N 5.085 125.195 120.200 -0.149 0.000 2.442 62 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 62 E C 0.200 176.684 176.600 -0.193 0.000 1.004 62 E CA 0.232 56.531 56.400 -0.168 0.000 0.928 62 E CB 0.486 30.116 29.700 -0.115 0.000 0.937 62 E HN 0.438 nan 8.360 nan 0.000 0.446 63 N N 1.302 119.862 118.700 -0.233 0.000 2.710 63 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 63 N C -0.963 174.393 175.510 -0.257 0.000 1.059 63 N CA 1.159 54.088 53.050 -0.202 0.000 0.720 63 N CB -0.918 37.517 38.487 -0.086 0.000 0.983 63 N HN 0.295 nan 8.380 nan 0.000 0.544 64 T N 0.180 114.432 114.554 -0.503 0.000 2.991 64 T HA 0.638 4.988 4.350 -0.000 0.000 0.303 64 T C -0.852 173.459 174.700 -0.648 0.000 1.015 64 T CA -0.402 61.463 62.100 -0.392 0.000 1.007 64 T CB 0.774 69.515 68.868 -0.212 0.000 1.034 64 T HN 0.068 nan 8.240 nan 0.000 0.446 65 F N 2.619 122.554 119.950 -0.025 0.000 2.579 65 F HA 0.744 5.271 4.527 -0.000 0.000 0.324 65 F C 0.035 175.820 175.800 -0.025 0.000 1.058 65 F CA -1.089 56.895 58.000 -0.026 0.000 0.944 65 F CB 1.406 40.392 39.000 -0.023 0.000 1.245 65 F HN 0.205 nan 8.300 nan 0.000 0.477 66 L N 0.269 121.599 121.223 0.179 0.000 2.260 66 L HA 0.675 5.015 4.340 -0.000 0.000 0.265 66 L C -0.119 176.791 176.870 0.067 0.000 1.015 66 L CA -1.041 53.847 54.840 0.079 0.000 0.826 66 L CB 1.855 43.927 42.059 0.020 0.000 1.373 66 L HN 0.693 nan 8.230 nan 0.000 0.450 67 S N -1.591 114.128 115.700 0.033 0.000 2.722 67 S HA 0.267 4.737 4.470 -0.000 0.000 0.292 67 S C 0.545 175.149 174.600 0.008 0.000 1.135 67 S CA -0.617 57.595 58.200 0.020 0.000 1.003 67 S CB 1.554 64.764 63.200 0.017 0.000 1.067 67 S HN 0.679 nan 8.310 nan 0.000 0.546 68 E N 0.861 121.064 120.200 0.005 0.000 2.110 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 68 E C 1.161 177.760 176.600 -0.002 0.000 0.988 68 E CA 1.620 58.020 56.400 0.000 0.000 0.804 68 E CB -0.262 29.438 29.700 0.000 0.000 0.745 68 E HN 0.721 nan 8.360 nan 0.000 0.458 69 D N 1.735 122.137 120.400 0.004 0.000 2.078 69 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 69 D C 2.008 178.309 176.300 0.001 0.000 0.990 69 D CA 1.182 55.188 54.000 0.010 0.000 0.827 69 D CB -0.716 40.097 40.800 0.021 0.000 0.975 69 D HN 0.269 nan 8.370 nan 0.000 0.451 70 Q N 0.497 120.293 119.800 -0.006 0.000 2.173 70 Q HA -0.129 4.211 4.340 -0.000 0.000 0.208 70 Q C 2.506 178.445 176.000 -0.101 0.000 0.989 70 Q CA 1.216 56.994 55.803 -0.041 0.000 0.872 70 Q CB -0.206 28.515 28.738 -0.028 0.000 0.909 70 Q HN 0.199 nan 8.270 nan 0.000 0.420 71 V N 1.333 121.208 119.914 -0.065 0.000 2.379 71 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 71 V C 1.415 177.473 176.094 -0.060 0.000 1.044 71 V CA 1.770 64.026 62.300 -0.073 0.000 1.036 71 V CB -0.442 31.359 31.823 -0.036 0.000 0.664 71 V HN 0.281 nan 8.190 nan 0.000 0.453 72 D N -0.328 120.054 120.400 -0.030 0.000 2.218 72 D HA -0.149 4.491 4.640 -0.000 0.000 0.204 72 D C 2.178 178.477 176.300 -0.001 0.000 0.976 72 D CA 0.738 54.731 54.000 -0.012 0.000 0.853 72 D CB -0.248 40.553 40.800 0.002 0.000 0.939 72 D HN 0.290 nan 8.370 nan 0.000 0.481 73 Q N -0.220 119.575 119.800 -0.008 0.000 2.508 73 Q HA 0.011 4.351 4.340 -0.000 0.000 0.214 73 Q C 1.924 177.954 176.000 0.049 0.000 0.979 73 Q CA 0.385 56.221 55.803 0.055 0.000 0.911 73 Q CB -0.057 28.720 28.738 0.065 0.000 0.969 73 Q HN 0.430 nan 8.270 nan 0.000 0.504 74 L N -1.940 119.249 121.223 -0.057 0.000 2.556 74 L HA 0.256 4.596 4.340 -0.000 0.000 0.226 74 L C 2.022 178.938 176.870 0.077 0.000 1.089 74 L CA 0.453 55.294 54.840 0.001 0.000 0.864 74 L CB -0.480 41.498 42.059 -0.134 0.000 1.067 74 L HN -0.085 nan 8.230 nan 0.000 0.477 75 A N 0.623 123.454 122.820 0.018 0.000 2.104 75 A HA -0.216 4.104 4.320 -0.000 0.000 0.223 75 A C 2.195 179.747 177.584 -0.053 0.000 1.164 75 A CA 1.823 53.854 52.037 -0.010 0.000 0.659 75 A CB -0.467 18.520 19.000 -0.022 0.000 0.808 75 A HN 0.368 nan 8.150 nan 0.000 0.465 76 L N -2.840 118.307 121.223 -0.126 0.000 2.307 76 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 76 L C 2.048 178.689 176.870 -0.382 0.000 1.099 76 L CA 1.222 55.870 54.840 -0.320 0.000 0.816 76 L CB -0.230 41.514 42.059 -0.526 0.000 0.952 76 L HN 0.500 nan 8.230 nan 0.000 0.455 77 Y N -1.211 119.147 120.300 0.097 0.000 2.266 77 Y HA 0.386 4.936 4.550 -0.000 0.000 0.294 77 Y C 1.406 177.349 175.900 0.071 0.000 1.127 77 Y CA 0.210 58.368 58.100 0.097 0.000 1.140 77 Y CB -0.306 38.238 38.460 0.140 0.000 1.071 77 Y HN -0.030 nan 8.280 nan 0.000 0.525 78 A N 1.481 124.428 122.820 0.212 0.000 2.938 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.344 78 A C -2.108 175.517 177.584 0.069 0.000 1.142 78 A CA -1.256 50.855 52.037 0.124 0.000 0.841 78 A CB -0.001 19.067 19.000 0.115 0.000 1.083 78 A HN 0.067 nan 8.150 nan 0.000 0.479 79 P HA -0.063 nan 4.420 nan 0.000 0.233 79 P C 0.032 177.343 177.300 0.019 0.000 1.167 79 P CA 0.996 64.104 63.100 0.014 0.000 0.770 79 P CB 0.316 32.013 31.700 -0.005 0.000 0.837 80 Q N -1.218 118.604 119.800 0.035 0.000 2.144 80 Q HA 0.558 4.898 4.340 -0.000 0.000 0.305 80 Q C 0.095 176.138 176.000 0.071 0.000 0.876 80 Q CA -0.557 55.268 55.803 0.038 0.000 1.130 80 Q CB 0.099 28.852 28.738 0.025 0.000 1.267 80 Q HN -0.008 nan 8.270 nan 0.000 0.433 81 A N 0.909 123.773 122.820 0.073 0.000 2.271 81 A HA 0.789 5.108 4.320 -0.000 0.000 0.288 81 A C 0.223 177.859 177.584 0.088 0.000 1.094 81 A CA -0.032 52.060 52.037 0.092 0.000 0.828 81 A CB 0.629 19.660 19.000 0.052 0.000 1.091 81 A HN 0.363 nan 8.150 nan 0.000 0.493 82 T N -1.658 112.950 114.554 0.090 0.000 2.861 82 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 82 T C -0.983 173.719 174.700 0.004 0.000 1.003 82 T CA -0.584 61.558 62.100 0.069 0.000 0.977 82 T CB 1.047 70.000 68.868 0.141 0.000 0.996 82 T HN 0.717 nan 8.240 nan 0.000 0.448 83 V N 4.654 124.570 119.914 0.004 0.000 2.334 83 V HA 0.445 4.565 4.120 -0.000 0.000 0.281 83 V C -0.373 175.726 176.094 0.008 0.000 1.016 83 V CA -1.067 61.228 62.300 -0.008 0.000 0.832 83 V CB 0.898 32.715 31.823 -0.011 0.000 0.999 83 V HN 0.926 nan 8.190 nan 0.000 0.439 84 N N 5.303 124.004 118.700 0.002 0.000 2.457 84 N HA 0.375 5.115 4.740 -0.000 0.000 0.250 84 N C -0.155 175.382 175.510 0.046 0.000 0.982 84 N CA -0.745 52.317 53.050 0.020 0.000 0.941 84 N CB 2.026 40.515 38.487 0.003 0.000 1.120 84 N HN 0.749 nan 8.380 nan 0.000 0.505 85 R N 1.146 121.706 120.500 0.100 0.000 2.441 85 R HA 0.630 4.970 4.340 -0.000 0.000 0.284 85 R C -0.567 175.856 176.300 0.205 0.000 1.070 85 R CA -0.194 56.041 56.100 0.224 0.000 1.047 85 R CB 0.477 30.984 30.300 0.346 0.000 1.016 85 R HN 0.413 nan 8.270 nan 0.000 0.477 86 I N 1.097 121.820 120.570 0.255 0.000 2.582 86 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 86 I C -0.970 175.291 176.117 0.240 0.000 1.066 86 I CA -0.684 60.710 61.300 0.157 0.000 1.053 86 I CB 2.405 40.424 38.000 0.032 0.000 1.241 86 I HN 0.653 nan 8.210 nan 0.000 0.421 87 D N 5.865 126.357 120.400 0.154 0.000 2.896 87 D HA 0.267 4.907 4.640 -0.000 0.000 0.241 87 D C -1.055 175.287 176.300 0.071 0.000 1.188 87 D CA -0.231 53.846 54.000 0.129 0.000 0.879 87 D CB 1.381 42.239 40.800 0.097 0.000 1.553 87 D HN 0.602 nan 8.370 nan 0.000 0.515 88 N N 3.896 122.621 118.700 0.043 0.000 2.608 88 N HA -0.267 4.473 4.740 -0.000 0.000 0.273 88 N C 0.013 175.621 175.510 0.164 0.000 1.133 88 N CA 0.575 53.679 53.050 0.091 0.000 0.726 88 N CB -1.694 36.862 38.487 0.114 0.000 0.890 88 N HN 0.667 nan 8.380 nan 0.000 0.548 89 Y N -2.909 117.412 120.300 0.035 0.000 4.548 89 Y HA -0.388 4.161 4.550 -0.000 0.000 0.212 89 Y C 1.000 176.918 175.900 0.030 0.000 1.049 89 Y CA 2.029 60.146 58.100 0.028 0.000 1.809 89 Y CB -1.315 37.158 38.460 0.022 0.000 1.601 89 Y HN 0.743 nan 8.280 nan 0.000 0.605 90 E N -1.550 118.732 120.200 0.137 0.000 2.367 90 E HA 0.587 4.937 4.350 -0.000 0.000 0.273 90 E C -1.168 175.476 176.600 0.073 0.000 0.903 90 E CA -1.171 55.290 56.400 0.101 0.000 0.764 90 E CB 2.316 32.069 29.700 0.089 0.000 1.252 90 E HN -0.040 nan 8.360 nan 0.000 0.446 91 V N 3.646 123.597 119.914 0.060 0.000 2.276 91 V HA 0.076 4.196 4.120 -0.000 0.000 0.249 91 V C 0.487 176.608 176.094 0.045 0.000 1.160 91 V CA -0.200 62.131 62.300 0.052 0.000 1.042 91 V CB 0.169 32.016 31.823 0.040 0.000 1.224 91 V HN 0.652 nan 8.190 nan 0.000 0.496 92 V N 3.946 123.889 119.914 0.047 0.000 3.623 92 V HA 0.543 4.663 4.120 -0.000 0.000 0.274 92 V C 1.032 177.138 176.094 0.020 0.000 1.244 92 V CA 0.622 62.938 62.300 0.028 0.000 1.182 92 V CB -1.655 30.177 31.823 0.014 0.000 0.925 92 V HN 1.106 nan 8.190 nan 0.000 0.462 93 G N -0.379 108.439 108.800 0.030 0.000 2.405 93 G HA2 0.406 4.366 3.960 -0.000 0.000 0.303 93 G HA3 0.406 4.366 3.960 -0.000 0.000 0.303 93 G C -1.276 173.643 174.900 0.031 0.000 1.644 93 G CA -0.986 44.128 45.100 0.023 0.000 0.899 93 G HN 0.160 nan 8.290 nan 0.000 0.667 94 K N -0.147 120.267 120.400 0.024 0.000 2.313 94 K HA 0.916 5.236 4.320 -0.000 0.000 0.235 94 K C -0.476 176.137 176.600 0.020 0.000 1.035 94 K CA -0.886 55.416 56.287 0.025 0.000 0.868 94 K CB 2.170 34.686 32.500 0.026 0.000 1.232 94 K HN 0.633 nan 8.250 nan 0.000 0.459 95 S N 0.310 116.023 115.700 0.020 0.000 2.552 95 S HA 0.457 4.927 4.470 -0.000 0.000 0.272 95 S C -1.378 173.232 174.600 0.016 0.000 1.150 95 S CA -1.160 57.048 58.200 0.014 0.000 0.849 95 S CB 1.671 64.878 63.200 0.011 0.000 1.113 95 S HN 0.394 nan 8.310 nan 0.000 0.458 96 R N 1.033 121.540 120.500 0.011 0.000 2.854 96 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 96 R C -3.039 173.263 176.300 0.002 0.000 0.996 96 R CA -2.384 53.723 56.100 0.012 0.000 0.961 96 R CB 1.040 31.347 30.300 0.013 0.000 1.182 96 R HN 0.424 nan 8.270 nan 0.000 0.479 97 P HA 0.127 nan 4.420 nan 0.000 0.276 97 P C -0.859 176.436 177.300 -0.008 0.000 1.243 97 P CA -0.176 62.918 63.100 -0.009 0.000 0.768 97 P CB 0.711 32.406 31.700 -0.009 0.000 0.856 98 S N 3.590 119.284 115.700 -0.009 0.000 2.433 98 S HA 0.304 4.774 4.470 -0.000 0.000 0.310 98 S C 0.268 174.862 174.600 -0.011 0.000 1.097 98 S CA -0.922 57.272 58.200 -0.010 0.000 1.103 98 S CB 0.828 64.024 63.200 -0.007 0.000 0.992 98 S HN 0.503 nan 8.310 nan 0.000 0.469 99 L N 5.770 126.982 121.223 -0.018 0.000 2.584 99 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 99 L C -1.870 174.995 176.870 -0.009 0.000 1.195 99 L CA -0.738 54.088 54.840 -0.022 0.000 0.920 99 L CB 0.280 42.313 42.059 -0.043 0.000 1.173 99 L HN 0.409 nan 8.230 nan 0.000 0.489 100 P HA 0.212 nan 4.420 nan 0.000 0.312 100 P C -0.365 176.946 177.300 0.018 0.000 1.308 100 P CA -0.282 62.828 63.100 0.016 0.000 0.743 100 P CB 0.565 32.285 31.700 0.033 0.000 1.364 101 E N -0.321 119.893 120.200 0.024 0.000 2.030 101 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 101 E C 1.219 177.844 176.600 0.041 0.000 0.974 101 E CA 0.934 57.349 56.400 0.025 0.000 0.807 101 E CB -0.375 29.336 29.700 0.018 0.000 0.771 101 E HN 0.447 nan 8.360 nan 0.000 0.451 102 R N 0.218 120.748 120.500 0.051 0.000 2.912 102 R HA 0.639 4.979 4.340 -0.000 0.000 0.262 102 R C -1.215 175.146 176.300 0.102 0.000 1.057 102 R CA -0.758 55.386 56.100 0.074 0.000 0.981 102 R CB 1.220 31.548 30.300 0.046 0.000 1.201 102 R HN 0.112 nan 8.270 nan 0.000 0.484 103 I N 2.440 123.101 120.570 0.152 0.000 2.531 103 I HA 0.248 4.418 4.170 -0.000 0.000 0.283 103 I C -1.272 174.969 176.117 0.206 0.000 1.083 103 I CA -0.933 60.477 61.300 0.183 0.000 1.071 103 I CB 2.010 40.128 38.000 0.197 0.000 1.210 103 I HN 0.581 nan 8.210 nan 0.000 0.450 104 D N 5.489 125.981 120.400 0.154 0.000 2.229 104 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 104 D C 0.688 177.062 176.300 0.123 0.000 1.027 104 D CA -0.067 54.006 54.000 0.122 0.000 0.923 104 D CB 1.102 41.953 40.800 0.084 0.000 1.174 104 D HN 0.450 nan 8.370 nan 0.000 0.443 105 N N -0.181 118.578 118.700 0.098 0.000 2.765 105 N HA -0.192 4.547 4.740 -0.000 0.000 0.248 105 N C 0.993 176.521 175.510 0.030 0.000 1.063 105 N CA 1.266 54.352 53.050 0.059 0.000 0.862 105 N CB -0.950 37.562 38.487 0.041 0.000 1.145 105 N HN 0.394 nan 8.380 nan 0.000 0.581 106 V N -3.902 116.045 119.914 0.056 0.000 3.473 106 V HA 0.325 4.445 4.120 -0.000 0.000 0.253 106 V C 1.330 177.447 176.094 0.037 0.000 1.340 106 V CA 0.062 62.347 62.300 -0.024 0.000 1.103 106 V CB 0.207 31.934 31.823 -0.159 0.000 0.881 106 V HN 0.074 nan 8.190 nan 0.000 0.451 107 L N 0.778 122.080 121.223 0.131 0.000 2.543 107 L HA 0.570 4.910 4.340 -0.000 0.000 0.231 107 L C -0.315 176.669 176.870 0.189 0.000 1.194 107 L CA -0.505 54.406 54.840 0.118 0.000 0.823 107 L CB 1.216 43.278 42.059 0.006 0.000 1.374 107 L HN 0.032 nan 8.230 nan 0.000 0.507 108 V N -0.852 119.153 119.914 0.152 0.000 2.668 108 V HA 0.177 4.297 4.120 -0.000 0.000 0.304 108 V C -0.538 175.714 176.094 0.263 0.000 1.071 108 V CA -0.987 61.439 62.300 0.210 0.000 0.894 108 V CB 1.662 33.573 31.823 0.146 0.000 1.008 108 V HN 0.883 nan 8.190 nan 0.000 0.425 109 C N 4.935 124.479 119.300 0.407 0.000 2.648 109 C HA 0.236 4.696 4.460 -0.000 0.000 0.419 109 C C -0.646 174.427 174.990 0.138 0.000 1.352 109 C CA -0.994 58.247 59.018 0.372 0.000 1.816 109 C CB -0.033 27.947 27.740 0.401 0.000 2.598 109 C HN 0.699 nan 8.230 nan 0.000 0.598 110 P HA -0.140 nan 4.420 nan 0.000 0.216 110 P C 0.462 177.630 177.300 -0.219 0.000 1.150 110 P CA 1.307 64.156 63.100 -0.419 0.000 0.843 110 P CB -0.111 31.037 31.700 -0.920 0.000 0.787 111 N N -0.149 118.507 118.700 -0.074 0.000 2.434 111 N HA -0.026 4.714 4.740 -0.000 0.000 0.268 111 N C 0.949 176.481 175.510 0.037 0.000 1.256 111 N CA 0.438 53.563 53.050 0.125 0.000 0.914 111 N CB 0.120 38.802 38.487 0.325 0.000 1.088 111 N HN -0.066 nan 8.380 nan 0.000 0.478 112 S N 2.385 118.056 115.700 -0.049 0.000 2.555 112 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 112 S C 1.126 175.711 174.600 -0.026 0.000 0.978 112 S CA 0.432 58.547 58.200 -0.141 0.000 0.934 112 S CB -0.168 62.966 63.200 -0.110 0.000 0.766 112 S HN 0.663 nan 8.310 nan 0.000 0.533 113 N N 0.273 119.008 118.700 0.057 0.000 2.230 113 N HA 0.177 4.917 4.740 -0.000 0.000 0.202 113 N C -0.241 175.340 175.510 0.118 0.000 1.119 113 N CA -0.341 52.752 53.050 0.073 0.000 0.851 113 N CB 0.189 38.712 38.487 0.060 0.000 0.990 113 N HN 0.459 nan 8.380 nan 0.000 0.497 114 c N 0.629 119.349 118.600 0.199 0.000 2.633 114 c HA 0.126 4.696 4.570 -0.000 0.000 0.415 114 c C 2.191 176.357 174.090 0.126 0.000 1.393 114 c CA -0.591 55.858 56.329 0.200 0.000 1.700 114 c CB -1.364 41.310 42.510 0.272 0.000 2.541 114 c HN 0.502 nan 8.230 nan 0.000 0.603 115 I N 5.025 125.602 120.570 0.012 0.000 2.700 115 I HA -0.098 4.072 4.170 -0.000 0.000 0.261 115 I C 2.288 178.279 176.117 -0.210 0.000 1.219 115 I CA 1.954 63.208 61.300 -0.076 0.000 1.463 115 I CB 0.041 37.976 38.000 -0.109 0.000 1.092 115 I HN 0.858 nan 8.210 nan 0.000 0.452 116 S N -1.386 114.104 115.700 -0.350 0.000 2.786 116 S HA -0.024 4.446 4.470 -0.000 0.000 0.223 116 S C 0.511 174.824 174.600 -0.479 0.000 0.956 116 S CA 0.014 57.914 58.200 -0.500 0.000 0.961 116 S CB -1.185 61.688 63.200 -0.546 0.000 0.784 116 S HN 0.612 nan 8.310 nan 0.000 0.519 117 H N 0.618 119.632 119.070 -0.093 0.000 2.421 117 H HA 0.718 5.274 4.556 -0.000 0.000 0.241 117 H C 0.869 176.163 175.328 -0.056 0.000 1.428 117 H CA 0.148 56.163 56.048 -0.055 0.000 1.136 117 H CB 0.499 30.244 29.762 -0.028 0.000 1.612 117 H HN 0.437 nan 8.280 nan 0.000 0.537 118 A N -0.362 122.457 122.820 -0.002 0.000 1.583 118 A HA 0.051 4.371 4.320 -0.000 0.000 0.191 118 A C 0.103 177.663 177.584 -0.041 0.000 2.021 118 A CA -0.277 51.754 52.037 -0.011 0.000 1.623 118 A CB 0.695 19.685 19.000 -0.017 0.000 1.582 118 A HN 0.188 nan 8.150 nan 0.000 0.283 119 E N 1.024 121.174 120.200 -0.084 0.000 2.222 119 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 119 E C -2.348 174.193 176.600 -0.098 0.000 0.963 119 E CA -1.998 54.345 56.400 -0.094 0.000 0.837 119 E CB 0.822 30.441 29.700 -0.136 0.000 1.183 119 E HN 0.200 nan 8.360 nan 0.000 0.403 120 P HA -0.031 nan 4.420 nan 0.000 0.272 120 P C -0.036 177.230 177.300 -0.056 0.000 1.542 120 P CA 0.354 63.424 63.100 -0.051 0.000 0.846 120 P CB -0.662 31.020 31.700 -0.031 0.000 1.782 121 V N -1.980 117.876 119.914 -0.095 0.000 2.495 121 V HA 0.589 4.708 4.120 -0.000 0.000 0.298 121 V C 0.235 176.306 176.094 -0.040 0.000 1.031 121 V CA -1.146 61.109 62.300 -0.074 0.000 0.871 121 V CB 1.663 33.359 31.823 -0.211 0.000 0.988 121 V HN 0.212 nan 8.190 nan 0.000 0.432 122 S N 3.564 119.278 115.700 0.023 0.000 2.565 122 S HA 0.509 4.979 4.470 -0.000 0.000 0.276 122 S C 0.370 175.015 174.600 0.074 0.000 1.326 122 S CA -0.042 58.178 58.200 0.034 0.000 1.045 122 S CB 0.800 64.023 63.200 0.038 0.000 0.918 122 S HN 1.646 nan 8.310 nan 0.000 0.505 123 S N 1.772 117.505 115.700 0.054 0.000 2.565 123 S HA 0.557 5.027 4.470 -0.000 0.000 0.274 123 S C -0.025 174.579 174.600 0.007 0.000 1.309 123 S CA -0.684 57.538 58.200 0.036 0.000 1.043 123 S CB 0.931 64.177 63.200 0.077 0.000 0.939 123 S HN 1.111 nan 8.310 nan 0.000 0.504 124 S N 1.771 117.378 115.700 -0.156 0.000 2.521 124 S HA 0.751 5.221 4.470 -0.000 0.000 0.295 124 S C -1.486 172.909 174.600 -0.342 0.000 1.098 124 S CA -0.824 57.299 58.200 -0.130 0.000 0.999 124 S CB 0.339 63.468 63.200 -0.117 0.000 1.034 124 S HN 0.575 nan 8.310 nan 0.000 0.483 125 F N 2.264 122.234 119.950 0.033 0.000 2.518 125 F HA 0.688 5.215 4.527 -0.000 0.000 0.323 125 F C 0.578 176.396 175.800 0.030 0.000 1.129 125 F CA -0.580 57.447 58.000 0.044 0.000 0.920 125 F CB 2.052 41.094 39.000 0.071 0.000 1.160 125 F HN 0.873 nan 8.300 nan 0.000 0.440 126 A N 2.996 125.923 122.820 0.178 0.000 2.425 126 A HA 0.639 4.959 4.320 -0.000 0.000 0.249 126 A C -0.671 177.001 177.584 0.147 0.000 1.084 126 A CA -0.374 51.735 52.037 0.121 0.000 0.781 126 A CB 0.321 19.358 19.000 0.062 0.000 1.019 126 A HN 0.541 nan 8.150 nan 0.000 0.490 127 V N 3.285 123.256 119.914 0.094 0.000 2.459 127 V HA 0.762 4.882 4.120 -0.000 0.000 0.295 127 V C 0.220 176.334 176.094 0.032 0.000 1.029 127 V CA -0.597 61.740 62.300 0.062 0.000 0.874 127 V CB 1.305 33.153 31.823 0.042 0.000 0.985 127 V HN 1.047 nan 8.190 nan 0.000 0.438 128 R N 3.296 123.808 120.500 0.021 0.000 2.536 128 R HA 0.567 4.907 4.340 -0.000 0.000 0.269 128 R C -1.511 174.784 176.300 -0.008 0.000 1.113 128 R CA -0.871 55.232 56.100 0.006 0.000 0.948 128 R CB 1.957 32.265 30.300 0.014 0.000 1.237 128 R HN 0.611 nan 8.270 nan 0.000 0.441 129 K N 2.559 122.946 120.400 -0.021 0.000 2.118 129 K HA 0.428 4.748 4.320 -0.000 0.000 0.267 129 K C -0.697 175.893 176.600 -0.017 0.000 0.991 129 K CA -0.275 55.991 56.287 -0.035 0.000 0.916 129 K CB 1.306 33.778 32.500 -0.048 0.000 1.041 129 K HN 0.631 nan 8.250 nan 0.000 0.455 130 R N 1.235 121.727 120.500 -0.014 0.000 3.055 130 R HA 0.574 4.914 4.340 -0.000 0.000 0.231 130 R C 0.831 177.130 176.300 -0.002 0.000 1.443 130 R CA 0.116 56.215 56.100 -0.000 0.000 1.063 130 R CB 0.539 30.849 30.300 0.015 0.000 1.514 130 R HN 0.739 nan 8.270 nan 0.000 0.510 131 A N 0.966 123.788 122.820 0.005 0.000 1.849 131 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 131 A C 1.137 178.724 177.584 0.006 0.000 1.202 131 A CA 2.278 54.318 52.037 0.004 0.000 0.629 131 A CB -0.641 18.363 19.000 0.007 0.000 0.834 131 A HN 0.786 nan 8.150 nan 0.000 0.447 132 N N -0.759 117.952 118.700 0.018 0.000 2.238 132 N HA 0.087 4.827 4.740 -0.000 0.000 0.235 132 N C -0.964 174.579 175.510 0.056 0.000 1.209 132 N CA 0.640 53.707 53.050 0.028 0.000 0.879 132 N CB 0.402 38.907 38.487 0.031 0.000 1.136 132 N HN 0.561 nan 8.380 nan 0.000 0.517 133 D N 0.063 120.493 120.400 0.050 0.000 2.692 133 D HA 0.267 4.907 4.640 -0.000 0.000 0.290 133 D C -0.910 175.386 176.300 -0.006 0.000 1.281 133 D CA -0.607 53.456 54.000 0.105 0.000 0.804 133 D CB 0.692 41.646 40.800 0.257 0.000 1.331 133 D HN 0.014 nan 8.370 nan 0.000 0.432 134 I N -0.202 120.311 120.570 -0.095 0.000 2.404 134 I HA 0.687 4.857 4.170 -0.000 0.000 0.293 134 I C 0.194 176.373 176.117 0.103 0.000 0.992 134 I CA -1.095 60.149 61.300 -0.094 0.000 1.149 134 I CB 1.177 38.991 38.000 -0.309 0.000 1.315 134 I HN 0.577 nan 8.210 nan 0.000 0.446 135 A N 7.545 130.406 122.820 0.069 0.000 2.304 135 A HA 0.845 5.165 4.320 -0.000 0.000 0.301 135 A C -0.539 177.106 177.584 0.102 0.000 1.132 135 A CA -0.496 51.596 52.037 0.092 0.000 0.819 135 A CB 0.911 19.945 19.000 0.057 0.000 1.094 135 A HN 0.772 nan 8.150 nan 0.000 0.492 136 L N 2.331 123.645 121.223 0.150 0.000 2.406 136 L HA 0.411 4.750 4.340 -0.000 0.000 0.270 136 L C 0.011 177.107 176.870 0.377 0.000 0.982 136 L CA -0.394 54.577 54.840 0.219 0.000 0.843 136 L CB 1.758 43.849 42.059 0.053 0.000 1.225 136 L HN 0.661 nan 8.230 nan 0.000 0.412 137 K N 2.384 122.979 120.400 0.325 0.000 2.234 137 K HA 0.298 4.618 4.320 -0.000 0.000 0.277 137 K C -0.547 176.205 176.600 0.254 0.000 1.038 137 K CA -0.402 56.033 56.287 0.246 0.000 0.888 137 K CB 1.528 34.087 32.500 0.099 0.000 1.091 137 K HN 0.689 nan 8.250 nan 0.000 0.467 138 C N 4.516 123.939 119.300 0.205 0.000 2.644 138 C HA 0.121 4.581 4.460 -0.000 0.000 0.417 138 C C 1.976 176.839 174.990 -0.211 0.000 1.304 138 C CA -0.180 58.714 59.018 -0.207 0.000 2.035 138 C CB 0.114 27.866 27.740 0.020 0.000 2.673 138 C HN 1.049 nan 8.230 nan 0.000 0.602 139 K N 2.494 122.653 120.400 -0.402 0.000 2.032 139 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 139 K C 1.082 177.397 176.600 -0.475 0.000 1.048 139 K CA 2.252 58.252 56.287 -0.478 0.000 0.927 139 K CB -0.185 31.872 32.500 -0.738 0.000 0.712 139 K HN 0.898 nan 8.250 nan 0.000 0.441 140 Y N 0.082 120.307 120.300 -0.126 0.000 2.190 140 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 140 Y C 2.718 178.603 175.900 -0.026 0.000 1.115 140 Y CA 0.550 58.608 58.100 -0.070 0.000 1.107 140 Y CB -0.861 37.552 38.460 -0.078 0.000 1.033 140 Y HN 0.130 nan 8.280 nan 0.000 0.502 141 c N 0.053 118.767 118.600 0.191 0.000 2.353 141 c HA -0.299 4.271 4.570 -0.000 0.000 0.272 141 c C 1.769 175.926 174.090 0.110 0.000 1.165 141 c CA 1.579 58.010 56.329 0.171 0.000 1.786 141 c CB -1.245 41.418 42.510 0.255 0.000 2.071 141 c HN 0.765 nan 8.230 nan 0.000 0.451 142 E N -1.318 118.924 120.200 0.071 0.000 4.028 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.343 142 E C -0.066 176.550 176.600 0.027 0.000 0.700 142 E CA 0.770 57.185 56.400 0.026 0.000 1.288 142 E CB -0.777 28.929 29.700 0.010 0.000 1.677 142 E HN 0.658 nan 8.360 nan 0.000 0.424 143 K N 1.035 121.470 120.400 0.059 0.000 2.202 143 K HA 0.309 4.629 4.320 -0.000 0.000 0.264 143 K C -0.317 176.211 176.600 -0.120 0.000 1.010 143 K CA 0.199 56.453 56.287 -0.056 0.000 0.940 143 K CB 1.012 33.506 32.500 -0.010 0.000 0.983 143 K HN 0.106 nan 8.250 nan 0.000 0.475 144 E N 1.737 121.696 120.200 -0.403 0.000 2.234 144 E HA 0.380 4.730 4.350 -0.000 0.000 0.266 144 E C -1.349 174.919 176.600 -0.553 0.000 0.877 144 E CA -0.596 55.645 56.400 -0.266 0.000 0.758 144 E CB 0.760 30.400 29.700 -0.100 0.000 1.170 144 E HN 0.287 nan 8.360 nan 0.000 0.415 145 F N 0.885 120.884 119.950 0.081 0.000 2.577 145 F HA 0.340 4.867 4.527 -0.000 0.000 0.318 145 F C 0.561 176.377 175.800 0.026 0.000 1.065 145 F CA -0.978 57.046 58.000 0.039 0.000 0.929 145 F CB 1.917 40.930 39.000 0.021 0.000 1.237 145 F HN 0.234 nan 8.300 nan 0.000 0.468 146 S N 1.297 117.112 115.700 0.192 0.000 2.560 146 S HA -0.005 4.465 4.470 -0.000 0.000 0.284 146 S C 1.491 176.134 174.600 0.071 0.000 1.327 146 S CA -0.459 57.823 58.200 0.136 0.000 1.055 146 S CB 0.171 63.406 63.200 0.059 0.000 0.868 146 S HN 0.791 nan 8.310 nan 0.000 0.506 147 H N 4.598 123.664 119.070 -0.006 0.000 2.422 147 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 147 H C 1.332 176.622 175.328 -0.063 0.000 1.098 147 H CA 1.760 57.769 56.048 -0.064 0.000 1.315 147 H CB -0.714 28.997 29.762 -0.084 0.000 1.382 147 H HN 0.588 nan 8.280 nan 0.000 0.523 148 N N 1.065 119.166 118.700 -0.999 0.000 2.223 148 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 148 N C 2.204 177.557 175.510 -0.261 0.000 1.016 148 N CA 1.539 54.221 53.050 -0.612 0.000 0.863 148 N CB -0.238 37.954 38.487 -0.491 0.000 0.983 148 N HN 0.469 nan 8.380 nan 0.000 0.429 149 V N -0.173 119.636 119.914 -0.175 0.000 2.725 149 V HA 0.001 4.121 4.120 -0.000 0.000 0.247 149 V C 1.924 177.930 176.094 -0.147 0.000 1.058 149 V CA 0.780 63.018 62.300 -0.103 0.000 1.080 149 V CB -0.217 31.599 31.823 -0.011 0.000 0.713 149 V HN -0.004 nan 8.190 nan 0.000 0.465 150 V N 0.900 120.712 119.914 -0.170 0.000 2.594 150 V HA -0.056 4.064 4.120 -0.000 0.000 0.253 150 V C 1.944 177.930 176.094 -0.181 0.000 1.069 150 V CA 0.932 63.083 62.300 -0.249 0.000 1.082 150 V CB -0.888 30.729 31.823 -0.344 0.000 0.680 150 V HN 0.416 nan 8.190 nan 0.000 0.469 151 L N 1.916 123.055 121.223 -0.139 0.000 2.803 151 L HA 0.295 4.635 4.340 -0.000 0.000 0.241 151 L C 1.090 177.920 176.870 -0.067 0.000 1.404 151 L CA 0.110 54.905 54.840 -0.074 0.000 1.211 151 L CB -1.398 40.622 42.059 -0.064 0.000 1.585 151 L HN 0.313 nan 8.230 nan 0.000 0.430 152 A N 2.138 124.912 122.820 -0.077 0.000 2.500 152 A HA 0.268 4.588 4.320 -0.000 0.000 0.285 152 A C 0.779 178.343 177.584 -0.033 0.000 1.183 152 A CA 0.057 52.057 52.037 -0.062 0.000 0.851 152 A CB -0.465 18.488 19.000 -0.078 0.000 1.091 152 A HN 0.770 nan 8.150 nan 0.000 0.521 153 N N 0.000 118.685 118.700 -0.025 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 153 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667