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 3fg9_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXENQKXQE PLVYRRILLT VDEDDNTSSE RAFRYATTLA HDYDVPLGIC DATA SEQUENCE SVLESEXXXX XXXXXPSKIQ AKRKHVEDVV AEYVQLAEQR GVNQVEPLVY DATA SEQUENCE EGGDVDDVIL EQVIPEFKPD LLVTGADTEF PHSKIAGAIG PRLARKAPIS DATA SEQUENCE VIVVR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.002 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 N N 2.790 121.486 118.700 -0.006 0.000 2.037 3 N HA -0.270 4.470 4.740 0.000 0.000 0.196 3 N C 1.418 176.923 175.510 -0.008 0.000 1.034 3 N CA 2.268 55.314 53.050 -0.006 0.000 0.861 3 N CB 0.136 38.620 38.487 -0.005 0.000 1.039 3 N HN 0.642 nan 8.380 nan 0.000 0.427 4 Q N 0.981 120.776 119.800 -0.008 0.000 2.050 4 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 4 Q C 1.020 177.012 176.000 -0.013 0.000 0.980 4 Q CA 1.100 56.898 55.803 -0.010 0.000 0.840 4 Q CB -0.038 28.695 28.738 -0.009 0.000 0.898 4 Q HN 0.284 nan 8.270 nan 0.000 0.424 8 E N 3.584 123.768 120.200 -0.027 0.000 2.415 8 E HA 0.208 4.558 4.350 0.000 0.000 0.263 8 E C -2.016 174.557 176.600 -0.046 0.000 0.995 8 E CA -1.299 55.080 56.400 -0.034 0.000 0.915 8 E CB 0.683 30.359 29.700 -0.039 0.000 0.951 8 E HN -0.130 nan 8.360 nan 0.000 0.449 9 P HA 0.028 nan 4.420 nan 0.000 0.268 9 P C -1.095 176.140 177.300 -0.108 0.000 1.208 9 P CA 0.070 63.133 63.100 -0.062 0.000 0.777 9 P CB 0.395 32.070 31.700 -0.042 0.000 0.875 10 L N 2.435 123.565 121.223 -0.156 0.000 2.376 10 L HA 0.541 4.881 4.340 0.000 0.000 0.275 10 L C -1.396 175.257 176.870 -0.361 0.000 0.987 10 L CA -0.713 53.975 54.840 -0.253 0.000 0.828 10 L CB 1.453 43.346 42.059 -0.277 0.000 1.249 10 L HN 0.032 nan 8.230 nan 0.000 0.409 11 V N 4.631 124.305 119.914 -0.400 0.000 2.531 11 V HA 0.353 4.473 4.120 0.000 0.000 0.301 11 V C -0.816 175.029 176.094 -0.416 0.000 1.034 11 V CA -0.603 61.395 62.300 -0.505 0.000 0.865 11 V CB 1.673 33.219 31.823 -0.462 0.000 0.995 11 V HN 0.488 nan 8.190 nan 0.000 0.424 12 Y N 4.775 124.946 120.300 -0.216 0.000 2.526 12 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 12 Y C 1.520 177.360 175.900 -0.100 0.000 1.156 12 Y CA -0.109 57.922 58.100 -0.116 0.000 1.419 12 Y CB 0.641 39.062 38.460 -0.065 0.000 1.250 12 Y HN 0.486 nan 8.280 nan 0.000 0.540 13 R N 2.006 122.561 120.500 0.092 0.000 2.237 13 R HA 0.211 4.551 4.340 0.000 0.000 0.195 13 R C -0.173 176.142 176.300 0.025 0.000 0.956 13 R CA 0.297 56.412 56.100 0.026 0.000 1.029 13 R CB 0.216 30.511 30.300 -0.009 0.000 0.972 13 R HN 0.634 nan 8.270 nan 0.000 0.493 14 R N 0.772 121.298 120.500 0.044 0.000 2.518 14 R HA 0.381 4.721 4.340 0.000 0.000 0.287 14 R C -1.033 175.328 176.300 0.102 0.000 1.135 14 R CA -0.473 55.634 56.100 0.011 0.000 0.967 14 R CB 1.853 32.059 30.300 -0.156 0.000 1.212 14 R HN -0.134 nan 8.270 nan 0.000 0.422 15 I N 4.055 124.728 120.570 0.173 0.000 2.377 15 I HA 0.342 4.512 4.170 0.000 0.000 0.293 15 I C -0.390 175.860 176.117 0.220 0.000 0.987 15 I CA -1.012 60.371 61.300 0.137 0.000 1.185 15 I CB 1.436 39.474 38.000 0.063 0.000 1.341 15 I HN 0.446 nan 8.210 nan 0.000 0.455 16 L N 7.676 128.979 121.223 0.134 0.000 2.319 16 L HA 0.518 4.859 4.340 0.000 0.000 0.281 16 L C -1.037 175.821 176.870 -0.021 0.000 1.005 16 L CA -0.515 54.348 54.840 0.040 0.000 0.828 16 L CB 1.396 43.493 42.059 0.064 0.000 1.227 16 L HN 0.493 nan 8.230 nan 0.000 0.415 17 L N 4.959 126.146 121.223 -0.059 0.000 2.264 17 L HA 0.597 4.937 4.340 0.000 0.000 0.289 17 L C -0.295 176.523 176.870 -0.086 0.000 1.044 17 L CA 0.455 55.260 54.840 -0.059 0.000 0.807 17 L CB 1.362 43.382 42.059 -0.065 0.000 1.192 17 L HN 0.701 nan 8.230 nan 0.000 0.425 18 T N 5.440 119.962 114.554 -0.054 0.000 2.767 18 T HA 0.631 4.981 4.350 0.000 0.000 0.284 18 T C -0.453 174.235 174.700 -0.020 0.000 0.973 18 T CA -0.348 61.741 62.100 -0.019 0.000 0.996 18 T CB 1.177 70.063 68.868 0.030 0.000 0.927 18 T HN 0.579 nan 8.240 nan 0.000 0.456 19 V N 0.918 120.823 119.914 -0.014 0.000 2.914 19 V HA 0.907 5.027 4.120 0.000 0.000 0.314 19 V C -0.809 175.320 176.094 0.059 0.000 1.084 19 V CA -1.198 61.065 62.300 -0.062 0.000 0.963 19 V CB 2.169 33.804 31.823 -0.314 0.000 1.025 19 V HN 0.829 nan 8.190 nan 0.000 0.432 20 D N 1.375 121.736 120.400 -0.065 0.000 2.627 20 D HA 0.306 4.946 4.640 0.000 0.000 0.259 20 D C 0.646 176.934 176.300 -0.019 0.000 1.164 20 D CA 0.005 53.900 54.000 -0.175 0.000 1.087 20 D CB 0.856 41.301 40.800 -0.591 0.000 1.217 20 D HN 0.776 nan 8.370 nan 0.000 0.630 21 E N -0.919 119.257 120.200 -0.039 0.000 2.479 21 E HA 0.039 4.389 4.350 0.000 0.000 0.193 21 E C -0.652 175.960 176.600 0.020 0.000 1.049 21 E CA -0.243 56.170 56.400 0.022 0.000 0.870 21 E CB -0.126 29.643 29.700 0.116 0.000 0.944 21 E HN 0.255 nan 8.360 nan 0.000 0.492 22 D N 1.468 121.857 120.400 -0.018 0.000 2.294 22 D HA 0.245 4.885 4.640 0.000 0.000 0.250 22 D C -0.538 175.758 176.300 -0.006 0.000 1.058 22 D CA -0.201 53.786 54.000 -0.020 0.000 0.950 22 D CB 1.137 41.907 40.800 -0.050 0.000 1.158 22 D HN 0.025 nan 8.370 nan 0.000 0.453 23 D N 0.500 120.891 120.400 -0.014 0.000 2.278 23 D HA 0.409 5.049 4.640 0.000 0.000 0.245 23 D C -0.321 175.974 176.300 -0.008 0.000 1.052 23 D CA -0.414 53.577 54.000 -0.014 0.000 0.834 23 D CB 1.329 42.109 40.800 -0.033 0.000 1.194 23 D HN 0.417 nan 8.370 nan 0.000 0.481 24 N N -1.457 117.246 118.700 0.005 0.000 3.227 24 N HA 0.138 4.878 4.740 0.000 0.000 0.241 24 N C 0.279 175.801 175.510 0.020 0.000 1.480 24 N CA -0.667 52.386 53.050 0.005 0.000 0.886 24 N CB 0.382 38.868 38.487 -0.002 0.000 1.406 24 N HN -0.052 nan 8.380 nan 0.000 0.514 25 T N -0.561 114.003 114.554 0.017 0.000 2.788 25 T HA -0.167 4.183 4.350 0.000 0.000 0.268 25 T C 1.703 176.426 174.700 0.038 0.000 1.044 25 T CA 2.128 64.244 62.100 0.027 0.000 1.139 25 T CB -0.593 68.286 68.868 0.018 0.000 0.867 25 T HN 0.700 nan 8.240 nan 0.000 0.454 26 S N 1.322 117.038 115.700 0.026 0.000 2.382 26 S HA -0.092 4.378 4.470 0.000 0.000 0.228 26 S C 2.295 176.927 174.600 0.054 0.000 1.027 26 S CA 1.360 59.577 58.200 0.028 0.000 0.991 26 S CB -0.587 62.617 63.200 0.007 0.000 0.823 26 S HN 0.354 nan 8.310 nan 0.000 0.469 27 S N 1.655 117.393 115.700 0.063 0.000 2.368 27 S HA -0.109 4.361 4.470 0.000 0.000 0.225 27 S C 1.931 176.640 174.600 0.182 0.000 1.030 27 S CA 1.307 59.573 58.200 0.110 0.000 0.999 27 S CB -0.505 62.763 63.200 0.114 0.000 0.844 27 S HN 0.757 nan 8.310 nan 0.000 0.459 28 E N 1.295 121.583 120.200 0.146 0.000 2.038 28 E HA -0.194 4.157 4.350 0.000 0.000 0.195 28 E C 2.198 178.931 176.600 0.222 0.000 1.000 28 E CA 1.012 57.520 56.400 0.181 0.000 0.803 28 E CB -0.065 29.698 29.700 0.106 0.000 0.750 28 E HN 0.380 nan 8.360 nan 0.000 0.448 29 R N -0.053 120.535 120.500 0.147 0.000 2.115 29 R HA -0.061 4.279 4.340 0.000 0.000 0.230 29 R C 2.432 178.826 176.300 0.158 0.000 1.111 29 R CA 0.955 57.135 56.100 0.134 0.000 0.976 29 R CB -0.253 30.094 30.300 0.079 0.000 0.870 29 R HN 0.196 nan 8.270 nan 0.000 0.445 30 A N 0.852 123.759 122.820 0.146 0.000 1.902 30 A HA -0.202 4.118 4.320 0.000 0.000 0.217 30 A C 1.933 179.632 177.584 0.192 0.000 1.181 30 A CA 1.134 53.258 52.037 0.145 0.000 0.623 30 A CB -0.610 18.443 19.000 0.089 0.000 0.818 30 A HN 0.370 nan 8.150 nan 0.000 0.443 31 F N 0.746 120.748 119.950 0.086 0.000 2.102 31 F HA -0.166 4.361 4.527 0.000 0.000 0.298 31 F C 2.369 178.228 175.800 0.097 0.000 1.105 31 F CA 1.978 60.032 58.000 0.089 0.000 1.239 31 F CB -0.265 38.850 39.000 0.192 0.000 0.991 31 F HN 0.118 nan 8.300 nan 0.000 0.474 32 R N -1.348 119.213 120.500 0.101 0.000 2.096 32 R HA -0.212 4.128 4.340 0.000 0.000 0.235 32 R C 2.188 178.464 176.300 -0.040 0.000 1.127 32 R CA 1.811 57.901 56.100 -0.017 0.000 0.968 32 R CB -1.017 29.351 30.300 0.113 0.000 0.861 32 R HN 0.487 nan 8.270 nan 0.000 0.440 33 Y N 1.197 121.466 120.300 -0.052 0.000 2.145 33 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 33 Y C 2.295 178.157 175.900 -0.064 0.000 1.145 33 Y CA 1.427 59.505 58.100 -0.037 0.000 1.148 33 Y CB -0.410 38.045 38.460 -0.008 0.000 0.981 33 Y HN 0.037 nan 8.280 nan 0.000 0.507 34 A N -0.363 122.378 122.820 -0.131 0.000 1.933 34 A HA -0.199 4.121 4.320 0.000 0.000 0.218 34 A C 2.261 179.673 177.584 -0.286 0.000 1.175 34 A CA 2.558 54.457 52.037 -0.230 0.000 0.628 34 A CB -1.494 17.451 19.000 -0.092 0.000 0.814 34 A HN 0.637 nan 8.150 nan 0.000 0.444 35 T N -4.006 110.320 114.554 -0.380 0.000 2.942 35 T HA -0.064 4.287 4.350 0.000 0.000 0.265 35 T C 1.796 176.375 174.700 -0.202 0.000 1.062 35 T CA 1.706 63.601 62.100 -0.342 0.000 1.139 35 T CB -0.761 67.753 68.868 -0.591 0.000 0.883 35 T HN 0.278 nan 8.240 nan 0.000 0.468 36 T N 2.320 116.742 114.554 -0.219 0.000 2.746 36 T HA 0.064 4.414 4.350 0.000 0.000 0.267 36 T C 1.794 176.439 174.700 -0.092 0.000 1.039 36 T CA 1.245 63.260 62.100 -0.143 0.000 1.142 36 T CB -0.526 68.268 68.868 -0.123 0.000 0.866 36 T HN 0.320 nan 8.240 nan 0.000 0.444 37 L N 0.656 121.758 121.223 -0.202 0.000 1.994 37 L HA -0.106 4.234 4.340 0.000 0.000 0.208 37 L C 2.747 179.658 176.870 0.068 0.000 1.071 37 L CA 1.697 56.493 54.840 -0.073 0.000 0.745 37 L CB -0.592 41.276 42.059 -0.320 0.000 0.892 37 L HN 0.286 nan 8.230 nan 0.000 0.431 38 A N -1.071 121.744 122.820 -0.008 0.000 1.933 38 A HA -0.299 4.021 4.320 0.000 0.000 0.218 38 A C 2.277 179.896 177.584 0.058 0.000 1.175 38 A CA 1.742 53.803 52.037 0.039 0.000 0.628 38 A CB -1.057 17.949 19.000 0.010 0.000 0.814 38 A HN 0.744 nan 8.150 nan 0.000 0.444 39 H N -0.017 119.020 119.070 -0.055 0.000 2.326 39 H HA -0.119 4.437 4.556 0.000 0.000 0.301 39 H C 1.185 176.462 175.328 -0.084 0.000 1.081 39 H CA 1.884 57.897 56.048 -0.059 0.000 1.334 39 H CB -0.139 29.578 29.762 -0.075 0.000 1.385 39 H HN 0.370 nan 8.280 nan 0.000 0.504 40 D N -0.187 120.229 120.400 0.027 0.000 2.178 40 D HA -0.106 4.534 4.640 0.000 0.000 0.202 40 D C 1.260 177.306 176.300 -0.425 0.000 0.974 40 D CA 0.966 54.846 54.000 -0.200 0.000 0.841 40 D CB -0.267 40.345 40.800 -0.315 0.000 0.953 40 D HN 0.470 nan 8.370 nan 0.000 0.478 41 Y N 0.023 120.298 120.300 -0.041 0.000 2.458 41 Y HA 0.131 4.681 4.550 0.000 0.000 0.256 41 Y C 0.085 175.954 175.900 -0.052 0.000 1.159 41 Y CA -0.443 57.633 58.100 -0.040 0.000 1.261 41 Y CB 0.397 38.845 38.460 -0.021 0.000 1.119 41 Y HN -0.224 nan 8.280 nan 0.000 0.524 42 D N 0.958 121.372 120.400 0.024 0.000 2.746 42 D HA -0.138 4.502 4.640 0.000 0.000 0.241 42 D C -0.888 175.432 176.300 0.033 0.000 1.140 42 D CA 0.822 54.816 54.000 -0.012 0.000 0.707 42 D CB -0.944 39.832 40.800 -0.040 0.000 1.034 42 D HN 0.175 nan 8.370 nan 0.000 0.423 43 V N -1.952 117.994 119.914 0.054 0.000 2.914 43 V HA 0.924 5.044 4.120 0.000 0.000 0.314 43 V C -2.489 173.640 176.094 0.059 0.000 1.084 43 V CA -1.972 60.360 62.300 0.054 0.000 0.963 43 V CB 2.194 34.057 31.823 0.067 0.000 1.025 43 V HN -0.019 nan 8.190 nan 0.000 0.432 44 P HA 0.456 nan 4.420 nan 0.000 0.271 44 P C -1.035 176.371 177.300 0.177 0.000 1.218 44 P CA -0.122 63.043 63.100 0.109 0.000 0.780 44 P CB 0.864 32.619 31.700 0.092 0.000 0.901 45 L N 2.205 123.547 121.223 0.199 0.000 2.362 45 L HA 0.783 5.123 4.340 0.000 0.000 0.275 45 L C -0.244 176.718 176.870 0.153 0.000 0.998 45 L CA -0.285 54.657 54.840 0.171 0.000 0.820 45 L CB 1.620 43.718 42.059 0.064 0.000 1.270 45 L HN 0.491 nan 8.230 nan 0.000 0.415 46 G N 5.476 114.253 108.800 -0.038 0.000 2.415 46 G HA2 0.646 4.606 3.960 0.000 0.000 0.327 46 G HA3 0.646 4.606 3.960 0.000 0.000 0.327 46 G C -1.109 173.613 174.900 -0.297 0.000 1.182 46 G CA -0.481 44.308 45.100 -0.518 0.000 0.924 46 G HN 0.593 nan 8.290 nan 0.000 0.470 47 I N 1.979 122.428 120.570 -0.202 0.000 2.382 47 I HA 0.289 4.459 4.170 0.000 0.000 0.285 47 I C 0.231 176.282 176.117 -0.110 0.000 1.007 47 I CA -0.722 60.505 61.300 -0.122 0.000 1.142 47 I CB 1.489 39.468 38.000 -0.034 0.000 1.289 47 I HN 0.621 nan 8.210 nan 0.000 0.453 48 C N 3.145 122.380 119.300 -0.109 0.000 2.493 48 C HA 0.911 5.371 4.460 0.000 0.000 0.326 48 C C -0.020 174.974 174.990 0.006 0.000 1.200 48 C CA -0.361 58.626 59.018 -0.051 0.000 1.739 48 C CB 1.365 29.045 27.740 -0.099 0.000 2.300 48 C HN 0.786 nan 8.230 nan 0.000 0.500 49 S N 0.921 116.655 115.700 0.056 0.000 2.638 49 S HA 0.862 5.332 4.470 0.000 0.000 0.274 49 S C -1.551 173.084 174.600 0.059 0.000 1.157 49 S CA -0.387 57.881 58.200 0.113 0.000 0.826 49 S CB 1.842 65.140 63.200 0.164 0.000 1.139 49 S HN 1.113 nan 8.310 nan 0.000 0.474 50 V N 2.737 122.647 119.914 -0.007 0.000 2.588 50 V HA 0.549 4.669 4.120 0.000 0.000 0.304 50 V C -0.795 175.288 176.094 -0.020 0.000 1.042 50 V CA -0.737 61.503 62.300 -0.101 0.000 0.877 50 V CB 1.533 33.132 31.823 -0.373 0.000 0.996 50 V HN 0.777 nan 8.190 nan 0.000 0.425 51 L N 4.452 125.690 121.223 0.024 0.000 2.290 51 L HA 0.489 4.829 4.340 0.000 0.000 0.284 51 L C 0.240 177.135 176.870 0.040 0.000 1.078 51 L CA 0.499 55.373 54.840 0.057 0.000 0.815 51 L CB 0.809 42.901 42.059 0.056 0.000 1.162 51 L HN 0.683 nan 8.230 nan 0.000 0.435 52 E N 3.198 123.444 120.200 0.076 0.000 2.259 52 E HA 0.242 4.592 4.350 0.000 0.000 0.281 52 E C -0.209 176.448 176.600 0.096 0.000 1.027 52 E CA -0.534 55.917 56.400 0.085 0.000 0.838 52 E CB 0.926 30.718 29.700 0.154 0.000 1.066 52 E HN 0.673 nan 8.360 nan 0.000 0.401 53 S N 2.904 118.644 115.700 0.066 0.000 2.558 53 S HA -0.059 4.412 4.470 0.000 0.000 0.291 53 S C 0.429 175.062 174.600 0.056 0.000 1.306 53 S CA 0.009 58.239 58.200 0.050 0.000 1.056 53 S CB 0.307 63.525 63.200 0.030 0.000 0.836 53 S HN 0.367 nan 8.310 nan 0.000 0.504 65 S N 0.378 116.084 115.700 0.010 0.000 2.419 65 S HA -0.136 4.334 4.470 0.000 0.000 0.233 65 S C 1.886 176.494 174.600 0.013 0.000 1.016 65 S CA 1.497 59.703 58.200 0.010 0.000 0.974 65 S CB -0.028 63.177 63.200 0.007 0.000 0.786 65 S HN 0.275 nan 8.310 nan 0.000 0.492 66 K N 1.183 121.591 120.400 0.013 0.000 2.025 66 K HA -0.070 4.250 4.320 0.000 0.000 0.207 66 K C 2.189 178.804 176.600 0.025 0.000 1.049 66 K CA 1.622 57.919 56.287 0.016 0.000 0.933 66 K CB -0.477 32.032 32.500 0.015 0.000 0.714 66 K HN 0.628 nan 8.250 nan 0.000 0.438 67 I N -0.473 120.112 120.570 0.025 0.000 2.226 67 I HA -0.211 3.959 4.170 0.000 0.000 0.245 67 I C 2.213 178.349 176.117 0.033 0.000 1.100 67 I CA 1.430 62.749 61.300 0.031 0.000 1.374 67 I CB -0.608 37.408 38.000 0.026 0.000 1.057 67 I HN 0.042 nan 8.210 nan 0.000 0.413 68 Q N 1.223 121.038 119.800 0.026 0.000 2.224 68 Q HA 0.035 4.375 4.340 0.000 0.000 0.203 68 Q C 2.201 178.222 176.000 0.034 0.000 0.970 68 Q CA 1.881 57.700 55.803 0.026 0.000 0.865 68 Q CB -0.441 28.308 28.738 0.018 0.000 0.922 68 Q HN 0.704 nan 8.270 nan 0.000 0.445 69 A N 0.239 123.080 122.820 0.034 0.000 1.897 69 A HA -0.162 4.158 4.320 0.000 0.000 0.215 69 A C 1.877 179.503 177.584 0.069 0.000 1.181 69 A CA 1.429 53.490 52.037 0.041 0.000 0.620 69 A CB -0.296 18.717 19.000 0.022 0.000 0.821 69 A HN 0.321 nan 8.150 nan 0.000 0.443 70 K N -0.622 119.819 120.400 0.068 0.000 2.057 70 K HA -0.159 4.161 4.320 0.000 0.000 0.207 70 K C 2.356 179.028 176.600 0.120 0.000 1.049 70 K CA 1.535 57.883 56.287 0.103 0.000 0.931 70 K CB -0.184 32.367 32.500 0.086 0.000 0.714 70 K HN 0.487 nan 8.250 nan 0.000 0.440 71 R N 1.436 121.984 120.500 0.079 0.000 2.073 71 R HA -0.123 4.217 4.340 0.000 0.000 0.234 71 R C 2.263 178.599 176.300 0.059 0.000 1.134 71 R CA 1.364 57.500 56.100 0.060 0.000 0.952 71 R CB 0.052 30.374 30.300 0.037 0.000 0.850 71 R HN -0.111 nan 8.270 nan 0.000 0.433 72 K N -0.078 120.360 120.400 0.064 0.000 2.097 72 K HA -0.208 4.112 4.320 0.000 0.000 0.206 72 K C 1.943 178.594 176.600 0.085 0.000 1.049 72 K CA 1.837 58.160 56.287 0.060 0.000 0.933 72 K CB -0.447 32.086 32.500 0.055 0.000 0.717 72 K HN 0.359 nan 8.250 nan 0.000 0.442 73 H N 0.413 119.495 119.070 0.020 0.000 2.321 73 H HA -0.056 4.500 4.556 0.000 0.000 0.300 73 H C 1.916 177.264 175.328 0.034 0.000 1.087 73 H CA 2.018 58.078 56.048 0.021 0.000 1.319 73 H CB -0.194 29.580 29.762 0.021 0.000 1.379 73 H HN -0.100 nan 8.280 nan 0.000 0.501 74 V N 0.751 120.637 119.914 -0.047 0.000 2.295 74 V HA -0.228 3.892 4.120 0.000 0.000 0.246 74 V C 2.249 178.311 176.094 -0.053 0.000 1.049 74 V CA 2.228 64.485 62.300 -0.071 0.000 1.024 74 V CB -0.517 31.329 31.823 0.037 0.000 0.648 74 V HN 0.492 nan 8.190 nan 0.000 0.447 75 E N -0.041 120.148 120.200 -0.018 0.000 2.085 75 E HA -0.256 4.094 4.350 0.000 0.000 0.194 75 E C 1.978 178.565 176.600 -0.022 0.000 0.994 75 E CA 1.612 58.007 56.400 -0.009 0.000 0.801 75 E CB -0.195 29.506 29.700 0.002 0.000 0.743 75 E HN 0.589 nan 8.360 nan 0.000 0.453 76 D N -0.098 120.275 120.400 -0.045 0.000 2.144 76 D HA -0.108 4.532 4.640 0.000 0.000 0.200 76 D C 2.026 178.275 176.300 -0.085 0.000 0.978 76 D CA 0.620 54.590 54.000 -0.051 0.000 0.833 76 D CB -0.190 40.593 40.800 -0.028 0.000 0.961 76 D HN 0.007 nan 8.370 nan 0.000 0.470 77 V N 0.554 120.376 119.914 -0.154 0.000 2.295 77 V HA -0.205 3.915 4.120 0.000 0.000 0.246 77 V C 2.607 178.732 176.094 0.052 0.000 1.049 77 V CA 1.104 63.332 62.300 -0.120 0.000 1.024 77 V CB -0.380 31.347 31.823 -0.161 0.000 0.648 77 V HN 0.064 nan 8.190 nan 0.000 0.447 78 V N 0.155 120.113 119.914 0.073 0.000 2.427 78 V HA -0.211 3.909 4.120 0.000 0.000 0.248 78 V C 2.663 178.823 176.094 0.109 0.000 1.051 78 V CA 1.834 64.214 62.300 0.134 0.000 1.048 78 V CB -1.050 30.814 31.823 0.069 0.000 0.666 78 V HN 0.558 nan 8.190 nan 0.000 0.456 79 A N -0.374 122.472 122.820 0.043 0.000 1.933 79 A HA -0.272 4.048 4.320 0.000 0.000 0.218 79 A C 2.286 179.882 177.584 0.021 0.000 1.175 79 A CA 1.991 54.046 52.037 0.031 0.000 0.628 79 A CB -0.454 18.551 19.000 0.009 0.000 0.814 79 A HN 0.640 nan 8.150 nan 0.000 0.444 80 E N -1.487 118.696 120.200 -0.028 0.000 2.047 80 E HA -0.214 4.136 4.350 0.000 0.000 0.191 80 E C 1.735 178.272 176.600 -0.106 0.000 0.987 80 E CA 1.248 57.586 56.400 -0.104 0.000 0.799 80 E CB -0.276 29.299 29.700 -0.208 0.000 0.752 80 E HN 0.680 nan 8.360 nan 0.000 0.449 81 Y N 0.239 120.473 120.300 -0.109 0.000 2.181 81 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 81 Y C 2.342 178.287 175.900 0.075 0.000 1.146 81 Y CA 1.114 59.142 58.100 -0.121 0.000 1.164 81 Y CB -0.431 37.996 38.460 -0.056 0.000 0.982 81 Y HN -0.024 nan 8.280 nan 0.000 0.515 82 V N -0.188 119.864 119.914 0.230 0.000 2.295 82 V HA -0.354 3.766 4.120 0.000 0.000 0.246 82 V C 2.333 178.516 176.094 0.149 0.000 1.049 82 V CA 2.205 64.612 62.300 0.178 0.000 1.024 82 V CB -0.720 31.168 31.823 0.108 0.000 0.648 82 V HN 0.396 nan 8.190 nan 0.000 0.447 83 Q N -0.379 119.477 119.800 0.094 0.000 2.061 83 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 83 Q C 2.233 178.291 176.000 0.096 0.000 0.984 83 Q CA 2.009 57.852 55.803 0.067 0.000 0.846 83 Q CB -0.218 28.533 28.738 0.021 0.000 0.902 83 Q HN 0.608 nan 8.270 nan 0.000 0.421 84 L N -0.113 121.171 121.223 0.102 0.000 2.083 84 L HA -0.178 4.163 4.340 0.000 0.000 0.209 84 L C 2.510 179.605 176.870 0.375 0.000 1.083 84 L CA 0.973 55.916 54.840 0.172 0.000 0.752 84 L CB -0.544 41.516 42.059 0.003 0.000 0.899 84 L HN 0.310 nan 8.230 nan 0.000 0.433 85 A N -0.158 122.938 122.820 0.461 0.000 1.933 85 A HA -0.214 4.106 4.320 0.000 0.000 0.218 85 A C 2.160 179.840 177.584 0.160 0.000 1.175 85 A CA 1.597 53.815 52.037 0.300 0.000 0.628 85 A CB -0.380 18.771 19.000 0.252 0.000 0.814 85 A HN 0.449 nan 8.150 nan 0.000 0.444 86 E N -0.362 119.924 120.200 0.143 0.000 2.077 86 E HA -0.234 4.116 4.350 0.000 0.000 0.193 86 E C 2.252 178.906 176.600 0.090 0.000 0.989 86 E CA 1.448 57.907 56.400 0.099 0.000 0.800 86 E CB -0.200 29.548 29.700 0.081 0.000 0.746 86 E HN 0.742 nan 8.360 nan 0.000 0.452 87 Q N 0.186 120.044 119.800 0.096 0.000 2.170 87 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 87 Q C 2.128 178.171 176.000 0.072 0.000 0.976 87 Q CA 0.984 56.833 55.803 0.076 0.000 0.858 87 Q CB -0.062 28.718 28.738 0.070 0.000 0.907 87 Q HN -0.040 nan 8.270 nan 0.000 0.433 88 R N -0.005 120.548 120.500 0.088 0.000 2.189 88 R HA -0.062 4.278 4.340 0.000 0.000 0.223 88 R C 0.895 177.229 176.300 0.057 0.000 1.092 88 R CA 1.457 57.580 56.100 0.039 0.000 0.989 88 R CB -0.248 30.063 30.300 0.020 0.000 0.876 88 R HN 0.336 nan 8.270 nan 0.000 0.457 89 G N -1.325 107.544 108.800 0.115 0.000 2.148 89 G HA2 -0.201 3.759 3.960 0.000 0.000 0.203 89 G HA3 -0.201 3.759 3.960 0.000 0.000 0.203 89 G C -0.349 174.655 174.900 0.173 0.000 0.993 89 G CA -0.001 45.203 45.100 0.174 0.000 0.661 89 G HN 0.201 nan 8.290 nan 0.000 0.518 90 V N 1.834 121.826 119.914 0.130 0.000 2.485 90 V HA 0.102 4.223 4.120 0.000 0.000 0.287 90 V C 1.636 177.765 176.094 0.059 0.000 1.022 90 V CA 0.368 62.719 62.300 0.086 0.000 1.067 90 V CB 1.060 32.920 31.823 0.062 0.000 0.967 90 V HN 0.367 nan 8.190 nan 0.000 0.479 91 N N 2.817 121.537 118.700 0.032 0.000 2.270 91 N HA -0.069 4.671 4.740 0.000 0.000 0.181 91 N C 0.857 176.391 175.510 0.040 0.000 1.016 91 N CA 0.790 53.856 53.050 0.026 0.000 0.870 91 N CB 0.052 38.541 38.487 0.003 0.000 0.979 91 N HN 0.729 nan 8.380 nan 0.000 0.431 92 Q N 0.858 120.688 119.800 0.051 0.000 2.397 92 Q HA 0.435 4.776 4.340 0.000 0.000 0.260 92 Q C -1.821 174.232 176.000 0.089 0.000 1.002 92 Q CA -0.522 55.322 55.803 0.067 0.000 0.716 92 Q CB 1.348 30.125 28.738 0.065 0.000 1.258 92 Q HN -0.091 nan 8.270 nan 0.000 0.477 93 V N 4.496 124.462 119.914 0.088 0.000 2.686 93 V HA 0.803 4.923 4.120 0.000 0.000 0.306 93 V C -1.661 174.481 176.094 0.081 0.000 1.065 93 V CA -0.285 62.069 62.300 0.089 0.000 0.894 93 V CB 1.845 33.720 31.823 0.086 0.000 1.004 93 V HN 0.881 nan 8.190 nan 0.000 0.424 94 E N 7.388 127.626 120.200 0.063 0.000 2.340 94 E HA 0.665 5.015 4.350 0.000 0.000 0.273 94 E C -3.126 173.463 176.600 -0.018 0.000 0.891 94 E CA -2.391 54.032 56.400 0.039 0.000 0.757 94 E CB 2.722 32.468 29.700 0.078 0.000 1.231 94 E HN 0.463 nan 8.360 nan 0.000 0.439 95 P HA 0.190 nan 4.420 nan 0.000 0.279 95 P C -0.574 176.712 177.300 -0.023 0.000 1.239 95 P CA -0.416 62.679 63.100 -0.008 0.000 0.789 95 P CB 0.831 32.538 31.700 0.013 0.000 0.933 96 L N 3.296 124.509 121.223 -0.016 0.000 2.470 96 L HA 0.297 4.637 4.340 0.000 0.000 0.253 96 L C -0.343 176.621 176.870 0.157 0.000 1.163 96 L CA -0.779 54.105 54.840 0.072 0.000 0.932 96 L CB 1.596 43.669 42.059 0.023 0.000 1.213 96 L HN 0.053 nan 8.230 nan 0.000 0.485 97 V N 1.992 121.936 119.914 0.050 0.000 2.364 97 V HA 0.366 4.487 4.120 0.000 0.000 0.272 97 V C -0.453 175.624 176.094 -0.028 0.000 1.036 97 V CA -0.206 62.123 62.300 0.049 0.000 0.880 97 V CB 0.854 32.674 31.823 -0.005 0.000 0.991 97 V HN 0.354 nan 8.190 nan 0.000 0.460 98 Y N 2.501 122.775 120.300 -0.044 0.000 2.587 98 Y HA 0.623 5.174 4.550 0.000 0.000 0.337 98 Y C 0.255 176.126 175.900 -0.048 0.000 1.065 98 Y CA -0.808 57.265 58.100 -0.045 0.000 1.126 98 Y CB 2.059 40.484 38.460 -0.059 0.000 1.279 98 Y HN 0.570 nan 8.280 nan 0.000 0.489 99 E N 0.525 120.794 120.200 0.115 0.000 2.272 99 E HA 0.699 5.049 4.350 0.000 0.000 0.269 99 E C -1.018 175.609 176.600 0.045 0.000 0.877 99 E CA -0.654 55.775 56.400 0.049 0.000 0.755 99 E CB 2.072 31.784 29.700 0.020 0.000 1.192 99 E HN 0.856 nan 8.360 nan 0.000 0.422 100 G N 1.040 109.851 108.800 0.018 0.000 2.349 100 G HA2 0.347 4.307 3.960 0.000 0.000 0.294 100 G HA3 0.347 4.307 3.960 0.000 0.000 0.294 100 G C 0.213 175.114 174.900 0.003 0.000 1.380 100 G CA -0.127 44.979 45.100 0.010 0.000 0.811 100 G HN 0.583 nan 8.290 nan 0.000 0.519 101 G N -0.941 107.861 108.800 0.005 0.000 2.404 101 G HA2 0.239 4.199 3.960 0.000 0.000 0.214 101 G HA3 0.239 4.199 3.960 0.000 0.000 0.214 101 G C 0.282 175.187 174.900 0.009 0.000 1.189 101 G CA 1.597 46.704 45.100 0.011 0.000 0.789 101 G HN 0.768 nan 8.290 nan 0.000 0.533 102 D N -1.177 119.216 120.400 -0.011 0.000 2.425 102 D HA 0.361 5.001 4.640 0.000 0.000 0.240 102 D C 1.062 177.321 176.300 -0.069 0.000 1.080 102 D CA -0.590 53.398 54.000 -0.021 0.000 0.836 102 D CB 2.021 42.816 40.800 -0.009 0.000 1.125 102 D HN -0.092 nan 8.370 nan 0.000 0.525 103 V N 3.871 123.712 119.914 -0.121 0.000 2.380 103 V HA -0.241 3.879 4.120 0.000 0.000 0.251 103 V C 1.031 177.019 176.094 -0.177 0.000 1.063 103 V CA 2.271 64.419 62.300 -0.252 0.000 1.055 103 V CB -0.304 31.205 31.823 -0.523 0.000 0.657 103 V HN 0.609 nan 8.190 nan 0.000 0.455 104 D N -0.035 120.309 120.400 -0.094 0.000 2.097 104 D HA -0.143 4.497 4.640 0.000 0.000 0.195 104 D C 1.914 178.173 176.300 -0.067 0.000 0.989 104 D CA 1.652 55.614 54.000 -0.063 0.000 0.827 104 D CB -0.387 40.398 40.800 -0.025 0.000 0.966 104 D HN 0.501 nan 8.370 nan 0.000 0.456 105 D N -0.298 120.068 120.400 -0.056 0.000 2.178 105 D HA -0.074 4.566 4.640 0.000 0.000 0.202 105 D C 2.204 178.464 176.300 -0.066 0.000 0.974 105 D CA 0.282 54.253 54.000 -0.048 0.000 0.841 105 D CB -0.190 40.593 40.800 -0.029 0.000 0.953 105 D HN 0.060 nan 8.370 nan 0.000 0.478 106 V N 1.090 120.952 119.914 -0.088 0.000 2.295 106 V HA -0.220 3.900 4.120 0.000 0.000 0.246 106 V C 2.471 178.456 176.094 -0.183 0.000 1.049 106 V CA 1.175 63.410 62.300 -0.108 0.000 1.024 106 V CB -0.322 31.437 31.823 -0.107 0.000 0.648 106 V HN 0.198 nan 8.190 nan 0.000 0.447 107 I N -0.647 119.813 120.570 -0.184 0.000 2.202 107 I HA -0.230 3.940 4.170 0.000 0.000 0.242 107 I C 2.257 178.291 176.117 -0.139 0.000 1.091 107 I CA 1.587 62.771 61.300 -0.193 0.000 1.368 107 I CB -0.259 37.651 38.000 -0.150 0.000 1.058 107 I HN 0.246 nan 8.210 nan 0.000 0.410 108 L N -0.037 121.130 121.223 -0.094 0.000 2.131 108 L HA -0.116 4.224 4.340 0.000 0.000 0.206 108 L C 2.165 179.003 176.870 -0.053 0.000 1.087 108 L CA 1.292 56.096 54.840 -0.061 0.000 0.767 108 L CB -0.307 41.727 42.059 -0.042 0.000 0.917 108 L HN 0.212 nan 8.230 nan 0.000 0.441 109 E N -1.243 118.923 120.200 -0.056 0.000 2.364 109 E HA -0.044 4.306 4.350 0.000 0.000 0.196 109 E C 1.717 178.299 176.600 -0.031 0.000 0.990 109 E CA 0.281 56.661 56.400 -0.034 0.000 0.886 109 E CB 0.415 30.103 29.700 -0.020 0.000 0.866 109 E HN 0.520 nan 8.360 nan 0.000 0.493 110 Q N -0.335 119.421 119.800 -0.072 0.000 2.644 110 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 110 Q C 2.236 178.127 176.000 -0.182 0.000 0.866 110 Q CA 0.297 56.062 55.803 -0.062 0.000 0.915 110 Q CB 0.507 29.243 28.738 -0.003 0.000 1.191 110 Q HN 0.017 nan 8.270 nan 0.000 0.641 111 V N 1.590 121.251 119.914 -0.420 0.000 2.270 111 V HA -0.225 3.895 4.120 0.000 0.000 0.245 111 V C 2.211 178.227 176.094 -0.131 0.000 1.043 111 V CA 1.629 63.626 62.300 -0.506 0.000 1.014 111 V CB -0.478 30.978 31.823 -0.611 0.000 0.645 111 V HN 0.297 nan 8.190 nan 0.000 0.447 112 I N 0.258 120.775 120.570 -0.089 0.000 2.179 112 I HA -0.151 4.019 4.170 0.000 0.000 0.242 112 I C -0.204 175.925 176.117 0.020 0.000 1.088 112 I CA 1.734 63.032 61.300 -0.002 0.000 1.357 112 I CB -1.355 36.634 38.000 -0.017 0.000 1.051 112 I HN 0.363 nan 8.210 nan 0.000 0.409 113 P HA -0.116 nan 4.420 nan 0.000 0.221 113 P C 1.172 178.496 177.300 0.040 0.000 1.150 113 P CA 1.327 64.436 63.100 0.016 0.000 0.800 113 P CB 0.039 31.745 31.700 0.010 0.000 0.787 114 E N -1.780 118.464 120.200 0.074 0.000 2.060 114 E HA -0.069 4.281 4.350 0.000 0.000 0.189 114 E C 1.562 178.262 176.600 0.166 0.000 0.974 114 E CA 0.694 57.171 56.400 0.128 0.000 0.808 114 E CB -0.462 29.359 29.700 0.201 0.000 0.768 114 E HN 0.175 nan 8.360 nan 0.000 0.453 115 F N 1.476 121.439 119.950 0.021 0.000 2.512 115 F HA 0.100 4.627 4.527 0.000 0.000 0.296 115 F C 0.027 175.833 175.800 0.010 0.000 1.110 115 F CA 0.666 58.681 58.000 0.024 0.000 1.446 115 F CB 0.241 39.251 39.000 0.017 0.000 1.092 115 F HN -0.258 nan 8.300 nan 0.000 0.554 116 K N 0.511 120.888 120.400 -0.039 0.000 3.257 116 K HA -0.170 4.150 4.320 0.000 0.000 0.270 116 K C -2.546 173.964 176.600 -0.150 0.000 0.984 116 K CA 0.301 56.526 56.287 -0.104 0.000 0.739 116 K CB -2.040 30.384 32.500 -0.126 0.000 1.351 116 K HN 0.274 nan 8.250 nan 0.000 0.463 117 P HA 0.042 nan 4.420 nan 0.000 0.276 117 P C -0.146 177.168 177.300 0.023 0.000 1.252 117 P CA 0.105 63.224 63.100 0.033 0.000 0.802 117 P CB 0.725 32.548 31.700 0.204 0.000 1.035 118 D N -0.233 120.194 120.400 0.045 0.000 2.433 118 D HA 0.172 4.812 4.640 0.000 0.000 0.211 118 D C 0.021 176.333 176.300 0.020 0.000 1.114 118 D CA 0.043 54.096 54.000 0.088 0.000 0.837 118 D CB -0.201 40.700 40.800 0.169 0.000 0.984 118 D HN 0.131 nan 8.370 nan 0.000 0.505 119 L N 0.606 121.772 121.223 -0.095 0.000 2.470 119 L HA 0.500 4.841 4.340 0.000 0.000 0.268 119 L C -1.917 174.879 176.870 -0.123 0.000 0.964 119 L CA -0.961 53.696 54.840 -0.306 0.000 0.839 119 L CB 2.246 43.889 42.059 -0.692 0.000 1.276 119 L HN 0.043 nan 8.230 nan 0.000 0.403 120 L N 5.766 126.926 121.223 -0.105 0.000 2.282 120 L HA 0.767 5.108 4.340 0.000 0.000 0.288 120 L C -1.202 175.639 176.870 -0.048 0.000 1.033 120 L CA -0.530 54.280 54.840 -0.050 0.000 0.807 120 L CB 1.553 43.590 42.059 -0.037 0.000 1.209 120 L HN 0.506 nan 8.230 nan 0.000 0.423 121 V N 3.936 123.842 119.914 -0.013 0.000 2.513 121 V HA 0.670 4.790 4.120 0.000 0.000 0.299 121 V C -0.030 176.064 176.094 0.000 0.000 1.035 121 V CA -0.367 61.941 62.300 0.013 0.000 0.889 121 V CB 1.736 33.619 31.823 0.100 0.000 0.988 121 V HN 0.838 nan 8.190 nan 0.000 0.440 122 T N 2.602 117.151 114.554 -0.009 0.000 2.889 122 T HA 0.606 4.956 4.350 0.000 0.000 0.315 122 T C -0.006 174.689 174.700 -0.009 0.000 1.291 122 T CA 0.099 62.196 62.100 -0.004 0.000 1.028 122 T CB 1.609 70.481 68.868 0.006 0.000 1.235 122 T HN 1.060 nan 8.240 nan 0.000 0.491 123 G N 0.964 109.763 108.800 -0.001 0.000 2.544 123 G HA2 0.479 4.439 3.960 0.000 0.000 0.242 123 G HA3 0.479 4.439 3.960 0.000 0.000 0.242 123 G C 1.276 176.166 174.900 -0.015 0.000 1.247 123 G CA 0.074 45.172 45.100 -0.002 0.000 0.840 123 G HN 1.042 nan 8.290 nan 0.000 0.578 124 A N 0.556 123.366 122.820 -0.018 0.000 2.125 124 A HA -0.018 4.302 4.320 0.000 0.000 0.219 124 A C 1.710 179.280 177.584 -0.023 0.000 1.156 124 A CA 1.667 53.691 52.037 -0.020 0.000 0.671 124 A CB -0.033 18.955 19.000 -0.020 0.000 0.794 124 A HN 0.580 nan 8.150 nan 0.000 0.459 125 D N -0.600 119.784 120.400 -0.028 0.000 2.360 125 D HA 0.029 4.669 4.640 0.000 0.000 0.210 125 D C 0.021 176.276 176.300 -0.074 0.000 1.047 125 D CA 0.356 54.331 54.000 -0.041 0.000 0.854 125 D CB -0.059 40.720 40.800 -0.035 0.000 0.936 125 D HN 0.225 nan 8.370 nan 0.000 0.514 126 T N 2.426 116.933 114.554 -0.077 0.000 2.871 126 T HA 0.145 4.495 4.350 0.000 0.000 0.296 126 T C 0.443 175.033 174.700 -0.183 0.000 0.998 126 T CA 0.403 62.413 62.100 -0.151 0.000 1.162 126 T CB 0.485 69.302 68.868 -0.084 0.000 0.947 126 T HN 0.290 nan 8.240 nan 0.000 0.536 127 E N 1.900 121.868 120.200 -0.386 0.000 2.407 127 E HA 0.561 4.911 4.350 0.000 0.000 0.279 127 E C -1.865 174.360 176.600 -0.626 0.000 1.012 127 E CA -1.037 55.186 56.400 -0.295 0.000 0.800 127 E CB 1.116 30.741 29.700 -0.126 0.000 1.276 127 E HN 0.393 nan 8.360 nan 0.000 0.452 128 F N 0.989 120.916 119.950 -0.038 0.000 2.518 128 F HA 0.378 4.905 4.527 0.000 0.000 0.323 128 F C -1.720 174.019 175.800 -0.103 0.000 1.129 128 F CA -2.074 55.887 58.000 -0.064 0.000 0.920 128 F CB 2.344 41.321 39.000 -0.039 0.000 1.160 128 F HN 0.340 nan 8.300 nan 0.000 0.440 129 P HA -0.095 nan 4.420 nan 0.000 0.226 129 P C 0.276 177.503 177.300 -0.121 0.000 1.153 129 P CA 1.505 64.488 63.100 -0.194 0.000 0.777 129 P CB 0.066 31.528 31.700 -0.397 0.000 0.794 130 H N -0.861 118.277 119.070 0.113 0.000 2.528 130 H HA 0.184 4.741 4.556 0.000 0.000 0.282 130 H C 0.698 176.067 175.328 0.068 0.000 1.097 130 H CA -0.544 55.549 56.048 0.075 0.000 1.121 130 H CB 0.139 29.938 29.762 0.061 0.000 1.590 130 H HN 0.094 nan 8.280 nan 0.000 0.553 131 S N 0.506 116.303 115.700 0.161 0.000 2.563 131 S HA -0.072 4.398 4.470 0.000 0.000 0.284 131 S C 1.543 176.196 174.600 0.087 0.000 1.331 131 S CA -0.522 57.744 58.200 0.110 0.000 1.047 131 S CB 1.852 65.125 63.200 0.122 0.000 0.859 131 S HN 0.519 nan 8.310 nan 0.000 0.514 132 K N 1.743 122.178 120.400 0.058 0.000 2.032 132 K HA -0.048 4.273 4.320 0.000 0.000 0.209 132 K C 0.232 176.857 176.600 0.042 0.000 1.048 132 K CA 1.147 57.461 56.287 0.044 0.000 0.927 132 K CB -0.204 32.312 32.500 0.027 0.000 0.712 132 K HN 0.793 nan 8.250 nan 0.000 0.441 133 I N 1.498 122.093 120.570 0.041 0.000 2.331 133 I HA 0.180 4.350 4.170 0.000 0.000 0.292 133 I C -0.096 176.049 176.117 0.048 0.000 0.998 133 I CA -0.916 60.407 61.300 0.037 0.000 1.267 133 I CB 1.641 39.658 38.000 0.028 0.000 1.386 133 I HN 0.131 nan 8.210 nan 0.000 0.476 134 A N 4.765 127.611 122.820 0.043 0.000 2.371 134 A HA 0.776 5.096 4.320 0.000 0.000 0.257 134 A C 0.593 178.198 177.584 0.035 0.000 1.089 134 A CA 0.601 52.665 52.037 0.045 0.000 0.794 134 A CB 0.301 19.324 19.000 0.038 0.000 1.029 134 A HN 1.107 nan 8.150 nan 0.000 0.488 135 G N -0.664 108.155 108.800 0.031 0.000 2.466 135 G HA2 0.452 4.412 3.960 0.000 0.000 0.316 135 G HA3 0.452 4.412 3.960 0.000 0.000 0.316 135 G C 0.153 175.063 174.900 0.018 0.000 1.270 135 G CA -0.228 44.881 45.100 0.015 0.000 0.982 135 G HN 2.261 nan 8.290 nan 0.000 0.506 136 A N -0.539 122.284 122.820 0.005 0.000 2.522 136 A HA 0.532 4.853 4.320 0.000 0.000 0.256 136 A C 1.558 179.159 177.584 0.027 0.000 1.086 136 A CA 0.724 52.763 52.037 0.003 0.000 0.763 136 A CB 0.171 19.167 19.000 -0.007 0.000 1.024 136 A HN 1.670 nan 8.150 nan 0.000 0.502 137 I N 2.988 123.590 120.570 0.053 0.000 2.546 137 I HA -0.063 4.107 4.170 0.000 0.000 0.255 137 I C 2.131 178.274 176.117 0.044 0.000 1.163 137 I CA 1.551 62.900 61.300 0.081 0.000 1.457 137 I CB -0.133 37.972 38.000 0.175 0.000 1.092 137 I HN 0.758 nan 8.210 nan 0.000 0.434 138 G N 1.668 110.484 108.800 0.026 0.000 2.491 138 G HA2 -0.210 3.751 3.960 0.000 0.000 0.218 138 G HA3 -0.210 3.751 3.960 0.000 0.000 0.218 138 G C -0.693 174.207 174.900 -0.001 0.000 1.180 138 G CA 0.890 45.995 45.100 0.007 0.000 0.774 138 G HN 0.341 nan 8.290 nan 0.000 0.562 139 P HA -0.005 nan 4.420 nan 0.000 0.218 139 P C 1.946 179.246 177.300 0.000 0.000 1.149 139 P CA 0.795 63.892 63.100 -0.004 0.000 0.817 139 P CB 0.003 31.701 31.700 -0.003 0.000 0.785 140 R N -0.566 119.938 120.500 0.007 0.000 2.081 140 R HA -0.034 4.306 4.340 0.000 0.000 0.235 140 R C 2.297 178.598 176.300 0.002 0.000 1.131 140 R CA 1.163 57.268 56.100 0.008 0.000 0.960 140 R CB -1.180 29.129 30.300 0.016 0.000 0.856 140 R HN 0.258 nan 8.270 nan 0.000 0.436 141 L N 0.344 121.568 121.223 0.002 0.000 2.083 141 L HA -0.126 4.215 4.340 0.000 0.000 0.209 141 L C 2.722 179.586 176.870 -0.010 0.000 1.083 141 L CA 1.095 55.931 54.840 -0.006 0.000 0.752 141 L CB -0.616 41.440 42.059 -0.007 0.000 0.899 141 L HN 0.226 nan 8.230 nan 0.000 0.433 142 A N 0.106 122.920 122.820 -0.011 0.000 1.940 142 A HA -0.266 4.054 4.320 0.000 0.000 0.219 142 A C 2.448 180.027 177.584 -0.008 0.000 1.176 142 A CA 1.976 54.005 52.037 -0.013 0.000 0.631 142 A CB -0.565 18.426 19.000 -0.015 0.000 0.814 142 A HN 0.372 nan 8.150 nan 0.000 0.446 143 R N -0.582 119.915 120.500 -0.005 0.000 2.073 143 R HA -0.022 4.318 4.340 0.000 0.000 0.229 143 R C 1.840 178.138 176.300 -0.003 0.000 1.120 143 R CA 1.609 57.708 56.100 -0.003 0.000 0.967 143 R CB -0.116 30.184 30.300 -0.001 0.000 0.862 143 R HN 0.466 nan 8.270 nan 0.000 0.436 144 K N -0.626 119.771 120.400 -0.004 0.000 2.334 144 K HA 0.227 4.547 4.320 0.000 0.000 0.195 144 K C 0.251 176.847 176.600 -0.007 0.000 1.045 144 K CA 0.213 56.497 56.287 -0.005 0.000 1.004 144 K CB 0.861 33.358 32.500 -0.006 0.000 0.837 144 K HN 0.094 nan 8.250 nan 0.000 0.510 145 A N 2.592 125.407 122.820 -0.009 0.000 2.351 145 A HA 0.186 4.506 4.320 0.000 0.000 0.257 145 A C -1.753 175.828 177.584 -0.005 0.000 1.087 145 A CA -0.971 51.060 52.037 -0.010 0.000 0.798 145 A CB -0.018 18.973 19.000 -0.015 0.000 1.033 145 A HN 0.023 nan 8.150 nan 0.000 0.488 146 P HA 0.176 nan 4.420 nan 0.000 0.257 146 P C -0.134 177.172 177.300 0.010 0.000 1.281 146 P CA 0.372 63.474 63.100 0.003 0.000 0.826 146 P CB -0.487 31.214 31.700 0.002 0.000 1.237 147 I N -4.745 115.830 120.570 0.008 0.000 3.170 147 I HA 0.543 4.713 4.170 0.000 0.000 0.312 147 I C -0.265 175.857 176.117 0.008 0.000 1.085 147 I CA -1.406 59.904 61.300 0.018 0.000 0.999 147 I CB 1.636 39.642 38.000 0.011 0.000 1.233 147 I HN -0.420 nan 8.210 nan 0.000 0.467 148 S N 1.300 117.009 115.700 0.016 0.000 2.562 148 S HA 0.425 4.895 4.470 0.000 0.000 0.281 148 S C -0.250 174.293 174.600 -0.095 0.000 1.333 148 S CA -0.437 57.750 58.200 -0.022 0.000 1.052 148 S CB 0.927 64.117 63.200 -0.017 0.000 0.884 148 S HN 0.402 nan 8.310 nan 0.000 0.506 149 V N 4.000 123.869 119.914 -0.075 0.000 2.623 149 V HA 0.465 4.585 4.120 0.000 0.000 0.304 149 V C -0.448 175.595 176.094 -0.084 0.000 1.054 149 V CA -0.589 61.665 62.300 -0.077 0.000 0.882 149 V CB 1.693 33.489 31.823 -0.045 0.000 1.002 149 V HN 0.844 nan 8.190 nan 0.000 0.424 150 I N 4.951 125.458 120.570 -0.105 0.000 2.404 150 I HA 0.610 4.780 4.170 0.000 0.000 0.293 150 I C -0.922 175.129 176.117 -0.110 0.000 0.992 150 I CA -0.625 60.596 61.300 -0.132 0.000 1.149 150 I CB 1.724 39.582 38.000 -0.237 0.000 1.315 150 I HN 0.399 nan 8.210 nan 0.000 0.446 151 V N 8.223 128.079 119.914 -0.098 0.000 2.333 151 V HA 0.291 4.411 4.120 0.000 0.000 0.274 151 V C -0.008 176.031 176.094 -0.091 0.000 1.028 151 V CA -0.524 61.733 62.300 -0.072 0.000 0.851 151 V CB 1.287 33.082 31.823 -0.047 0.000 1.000 151 V HN 0.457 nan 8.190 nan 0.000 0.456 152 V N 6.857 126.720 119.914 -0.085 0.000 2.439 152 V HA 0.535 4.655 4.120 0.000 0.000 0.282 152 V C 0.399 176.466 176.094 -0.044 0.000 1.039 152 V CA -0.505 61.741 62.300 -0.091 0.000 0.913 152 V CB 1.508 33.280 31.823 -0.084 0.000 0.983 152 V HN 0.824 nan 8.190 nan 0.000 0.460 153 R N 0.000 120.475 120.500 -0.041 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 153 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535