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 2wdl_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.598 176.600 -0.003 0.000 0.988 18 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 18 K CB 0.000 32.471 32.500 -0.049 0.000 1.064 19 V N 2.332 122.294 119.914 0.081 0.000 1.453 19 V HA -0.417 3.703 4.120 0.000 0.000 0.040 19 V C -0.121 176.177 176.094 0.340 0.000 1.460 19 V CA 2.510 64.928 62.300 0.196 0.000 2.285 19 V CB -2.527 29.452 31.823 0.260 0.000 1.629 19 V HN 1.010 nan 8.190 nan 0.000 0.876 20 Y N -2.946 117.358 120.300 0.007 0.000 2.956 20 Y HA 0.455 5.005 4.550 0.000 0.000 0.377 20 Y C 0.011 175.917 175.900 0.010 0.000 1.403 20 Y CA -0.514 57.591 58.100 0.008 0.000 1.107 20 Y CB 0.307 38.772 38.460 0.008 0.000 2.822 20 Y HN 0.197 nan 8.280 nan 0.000 0.363 21 T N 1.935 116.490 114.554 0.003 0.000 3.182 21 T HA 0.321 4.671 4.350 0.000 0.000 0.274 21 T C 0.151 174.604 174.700 -0.411 0.000 0.997 21 T CA -0.359 61.677 62.100 -0.107 0.000 1.082 21 T CB -0.967 67.952 68.868 0.085 0.000 1.005 21 T HN 0.502 nan 8.240 nan 0.000 0.688 22 I N 3.885 124.104 120.570 -0.585 0.000 2.710 22 I HA 0.005 4.175 4.170 0.000 0.000 0.307 22 I C 1.040 177.037 176.117 -0.199 0.000 1.175 22 I CA -0.048 60.932 61.300 -0.533 0.000 2.125 22 I CB -1.106 36.665 38.000 -0.382 0.000 1.576 22 I HN 0.638 nan 8.210 nan 0.000 0.995 23 D N 3.113 123.459 120.400 -0.089 0.000 2.190 23 D HA -0.210 4.430 4.640 0.000 0.000 0.200 23 D C 1.603 177.899 176.300 -0.008 0.000 0.992 23 D CA 1.280 55.274 54.000 -0.009 0.000 0.854 23 D CB 0.369 41.201 40.800 0.053 0.000 0.936 23 D HN 0.426 nan 8.370 nan 0.000 0.462 24 E N 1.305 121.500 120.200 -0.007 0.000 2.068 24 E HA -0.187 4.163 4.350 0.000 0.000 0.207 24 E C 1.967 178.562 176.600 -0.009 0.000 1.032 24 E CA 1.542 57.945 56.400 0.005 0.000 0.839 24 E CB -0.578 29.129 29.700 0.012 0.000 0.758 24 E HN 0.293 nan 8.360 nan 0.000 0.457 25 A N 0.286 123.085 122.820 -0.035 0.000 2.239 25 A HA 0.180 4.500 4.320 0.000 0.000 0.209 25 A C 1.706 179.277 177.584 -0.021 0.000 1.171 25 A CA 0.873 52.893 52.037 -0.029 0.000 0.768 25 A CB -0.519 18.454 19.000 -0.044 0.000 0.790 25 A HN 0.194 nan 8.150 nan 0.000 0.478 26 A N 0.939 123.749 122.820 -0.017 0.000 2.305 26 A HA 0.222 4.542 4.320 0.000 0.000 0.236 26 A C 1.099 178.685 177.584 0.004 0.000 1.392 26 A CA -0.118 51.914 52.037 -0.008 0.000 1.205 26 A CB -0.855 18.143 19.000 -0.004 0.000 0.881 26 A HN 0.735 nan 8.150 nan 0.000 0.558 35 A N 2.363 125.200 122.820 0.029 0.000 1.595 35 A HA 0.581 4.901 4.320 0.000 0.000 0.199 35 A C 0.084 177.689 177.584 0.035 0.000 1.987 35 A CA 0.510 52.562 52.037 0.025 0.000 1.632 35 A CB -0.008 19.004 19.000 0.019 0.000 1.535 35 A HN 0.631 nan 8.150 nan 0.000 0.299 36 K N -0.773 119.661 120.400 0.057 0.000 1.961 36 K HA 0.605 4.925 4.320 0.000 0.000 0.247 36 K C -0.945 175.753 176.600 0.164 0.000 0.976 36 K CA -1.013 55.325 56.287 0.085 0.000 0.828 36 K CB -0.052 32.497 32.500 0.081 0.000 1.585 36 K HN 0.236 nan 8.250 nan 0.000 0.537 37 F N 2.521 122.468 119.950 -0.006 0.000 2.602 37 F HA 0.018 4.545 4.527 0.000 0.000 0.385 37 F C 0.224 176.018 175.800 -0.009 0.000 1.063 37 F CA -0.123 57.873 58.000 -0.007 0.000 1.233 37 F CB 0.630 39.625 39.000 -0.007 0.000 1.067 37 F HN 0.458 nan 8.300 nan 0.000 0.564 38 D N 5.180 125.785 120.400 0.341 0.000 2.395 38 D HA -0.061 4.579 4.640 0.000 0.000 0.250 38 D C 0.506 176.690 176.300 -0.192 0.000 1.203 38 D CA 0.677 54.702 54.000 0.042 0.000 0.872 38 D CB -0.003 40.847 40.800 0.085 0.000 0.941 38 D HN 0.682 nan 8.370 nan 0.000 0.504 39 E N -0.127 119.767 120.200 -0.510 0.000 2.311 39 E HA -0.004 4.346 4.350 0.000 0.000 0.198 39 E C 1.028 177.461 176.600 -0.279 0.000 1.115 39 E CA -0.004 56.080 56.400 -0.527 0.000 1.140 39 E CB 0.379 29.541 29.700 -0.897 0.000 1.204 39 E HN -0.023 nan 8.360 nan 0.000 0.446 40 T N -0.375 114.078 114.554 -0.168 0.000 3.054 40 T HA 0.053 4.403 4.350 0.000 0.000 0.255 40 T C 0.759 175.420 174.700 -0.064 0.000 1.035 40 T CA -0.172 61.871 62.100 -0.094 0.000 0.941 40 T CB 0.162 68.996 68.868 -0.057 0.000 1.026 40 T HN 0.105 nan 8.240 nan 0.000 0.533 41 V N 0.501 120.371 119.914 -0.073 0.000 2.963 41 V HA 0.551 4.671 4.120 0.000 0.000 0.306 41 V C -0.210 175.871 176.094 -0.021 0.000 1.077 41 V CA -0.556 61.718 62.300 -0.043 0.000 1.124 41 V CB 0.795 32.591 31.823 -0.046 0.000 0.987 41 V HN 0.457 nan 8.190 nan 0.000 0.487 42 E N 1.641 121.850 120.200 0.014 0.000 2.421 42 E HA 0.719 5.069 4.350 0.000 0.000 0.265 42 E C -1.455 175.185 176.600 0.066 0.000 0.990 42 E CA -0.967 55.470 56.400 0.061 0.000 0.874 42 E CB 2.353 32.158 29.700 0.175 0.000 1.646 42 E HN 0.386 nan 8.360 nan 0.000 0.451 43 V N 1.334 121.299 119.914 0.085 0.000 2.793 43 V HA 0.172 4.292 4.120 0.000 0.000 0.361 43 V C -0.876 175.257 176.094 0.065 0.000 1.298 43 V CA -0.469 61.864 62.300 0.056 0.000 1.343 43 V CB -0.402 31.430 31.823 0.014 0.000 1.410 43 V HN 0.549 nan 8.190 nan 0.000 0.656 44 H N 1.208 120.269 119.070 -0.016 0.000 2.998 44 H HA 0.528 5.084 4.556 0.000 0.000 0.353 44 H C 0.633 175.955 175.328 -0.010 0.000 1.099 44 H CA 1.542 57.583 56.048 -0.013 0.000 1.393 44 H CB 1.089 30.843 29.762 -0.014 0.000 1.343 44 H HN 0.631 nan 8.280 nan 0.000 0.609 45 A N 1.094 123.956 122.820 0.069 0.000 3.069 45 A HA 0.722 5.042 4.320 0.000 0.000 0.173 45 A C -0.815 176.790 177.584 0.035 0.000 0.939 45 A CA -0.042 52.019 52.037 0.040 0.000 1.472 45 A CB 0.760 19.765 19.000 0.007 0.000 2.157 45 A HN 0.520 nan 8.150 nan 0.000 0.821 46 K N -1.574 118.834 120.400 0.013 0.000 3.102 46 K HA 0.425 4.745 4.320 0.000 0.000 0.359 46 K C -1.408 175.195 176.600 0.005 0.000 1.208 46 K CA 0.530 56.824 56.287 0.012 0.000 0.955 46 K CB -0.439 32.073 32.500 0.020 0.000 1.311 46 K HN 1.568 nan 8.250 nan 0.000 0.405 47 L N -1.134 120.090 121.223 0.002 0.000 2.643 47 L HA 0.829 5.169 4.340 0.000 0.000 0.256 47 L C -0.262 176.609 176.870 0.000 0.000 0.828 47 L CA -0.823 54.017 54.840 0.001 0.000 1.186 47 L CB 0.296 42.353 42.059 -0.002 0.000 1.621 47 L HN 0.664 nan 8.230 nan 0.000 0.368 48 G N 1.230 110.029 108.800 -0.001 0.000 2.404 48 G HA2 0.581 4.541 3.960 0.000 0.000 0.316 48 G HA3 0.581 4.541 3.960 0.000 0.000 0.316 48 G C -0.270 174.629 174.900 -0.002 0.000 1.074 48 G CA -0.373 44.727 45.100 -0.001 0.000 0.989 48 G HN 0.336 nan 8.290 nan 0.000 0.430 49 I N 1.615 122.184 120.570 -0.001 0.000 3.245 49 I HA -0.090 4.080 4.170 0.000 0.000 0.290 49 I C 1.033 177.149 176.117 -0.002 0.000 1.269 49 I CA -0.474 60.825 61.300 -0.002 0.000 1.383 49 I CB 0.330 38.329 38.000 -0.001 0.000 1.337 49 I HN 0.649 nan 8.210 nan 0.000 0.599 50 D N 4.572 124.970 120.400 -0.003 0.000 2.999 50 D HA -0.095 4.545 4.640 0.000 0.000 0.276 50 D C -2.227 174.072 176.300 -0.002 0.000 1.481 50 D CA -0.697 53.302 54.000 -0.003 0.000 1.095 50 D CB -0.816 39.983 40.800 -0.003 0.000 1.165 50 D HN 0.334 nan 8.370 nan 0.000 0.599 51 P HA 0.132 nan 4.420 nan 0.000 0.286 51 P C 0.474 177.774 177.300 -0.001 0.000 1.321 51 P CA -0.345 62.754 63.100 -0.001 0.000 0.790 51 P CB 1.018 32.718 31.700 -0.001 0.000 0.897 52 R N 2.383 122.882 120.500 -0.001 0.000 1.829 52 R HA -0.230 4.110 4.340 0.000 0.000 0.060 52 R C 1.222 177.521 176.300 -0.001 0.000 0.945 52 R CA 2.040 58.140 56.100 -0.001 0.000 1.868 52 R CB -1.573 28.727 30.300 -0.001 0.000 0.344 52 R HN 0.577 nan 8.270 nan 0.000 0.716 53 R N 1.078 121.577 120.500 -0.001 0.000 2.549 53 R HA 0.322 4.662 4.340 0.000 0.000 0.361 53 R C 0.324 176.623 176.300 -0.001 0.000 0.969 53 R CA 0.498 56.597 56.100 -0.001 0.000 1.158 53 R CB 1.259 31.559 30.300 -0.001 0.000 1.456 53 R HN 0.400 nan 8.270 nan 0.000 0.540 54 S N 0.127 115.826 115.700 -0.002 0.000 3.728 54 S HA 0.584 5.054 4.470 0.000 0.000 0.253 54 S C -0.600 173.998 174.600 -0.003 0.000 1.032 54 S CA 0.169 58.367 58.200 -0.002 0.000 1.323 54 S CB 1.601 64.800 63.200 -0.002 0.000 1.223 54 S HN 0.313 nan 8.310 nan 0.000 0.728 55 D N -0.972 119.426 120.400 -0.003 0.000 5.403 55 D HA 0.196 4.836 4.640 0.000 0.000 0.366 55 D C -1.413 174.884 176.300 -0.005 0.000 1.872 55 D CA -0.081 53.916 54.000 -0.004 0.000 1.052 55 D CB -0.725 40.072 40.800 -0.005 0.000 1.525 55 D HN 0.747 nan 8.370 nan 0.000 0.700 56 Q N 0.483 120.279 119.800 -0.007 0.000 2.869 56 Q HA 0.642 4.982 4.340 0.000 0.000 0.322 56 Q C -1.583 174.411 176.000 -0.010 0.000 0.832 56 Q CA -0.765 55.033 55.803 -0.008 0.000 0.791 56 Q CB 1.033 29.765 28.738 -0.010 0.000 1.412 56 Q HN 0.651 nan 8.270 nan 0.000 0.483 57 N N -0.517 118.177 118.700 -0.011 0.000 5.647 57 N HA 0.189 4.929 4.740 0.000 0.000 0.142 57 N C -0.478 175.025 175.510 -0.012 0.000 0.992 57 N CA 0.435 53.477 53.050 -0.012 0.000 1.197 57 N CB 1.242 39.723 38.487 -0.010 0.000 1.481 57 N HN 0.907 nan 8.380 nan 0.000 1.014 58 V N 1.661 121.566 119.914 -0.015 0.000 4.036 58 V HA 0.476 4.596 4.120 0.000 0.000 0.279 58 V C 0.381 176.469 176.094 -0.010 0.000 0.989 58 V CA 0.118 62.410 62.300 -0.014 0.000 1.003 58 V CB 0.047 31.859 31.823 -0.018 0.000 1.209 58 V HN 0.622 nan 8.190 nan 0.000 0.447 59 R N 0.247 120.742 120.500 -0.008 0.000 2.599 59 R HA 0.529 4.869 4.340 0.000 0.000 0.295 59 R C 0.159 176.457 176.300 -0.004 0.000 0.963 59 R CA -0.219 55.878 56.100 -0.005 0.000 0.883 59 R CB 0.865 31.163 30.300 -0.003 0.000 1.171 59 R HN 1.133 nan 8.270 nan 0.000 0.450 60 G N 1.816 110.614 108.800 -0.003 0.000 2.195 60 G HA2 0.120 4.080 3.960 0.000 0.000 0.264 60 G HA3 0.120 4.080 3.960 0.000 0.000 0.264 60 G C 0.274 175.174 174.900 0.000 0.000 1.148 60 G CA 0.722 45.821 45.100 -0.002 0.000 1.023 60 G HN 0.863 nan 8.290 nan 0.000 0.429 61 T N -1.967 112.587 114.554 -0.000 0.000 3.357 61 T HA -0.247 4.103 4.350 0.000 0.000 0.422 61 T C 0.224 174.927 174.700 0.005 0.000 0.768 61 T CA 0.139 62.240 62.100 0.003 0.000 2.153 61 T CB -2.248 66.623 68.868 0.005 0.000 1.688 61 T HN 1.083 nan 8.240 nan 0.000 0.659 62 V N 2.958 122.875 119.914 0.004 0.000 2.393 62 V HA 0.114 4.234 4.120 0.000 0.000 0.257 62 V C 2.129 178.231 176.094 0.012 0.000 1.040 62 V CA 0.592 62.896 62.300 0.006 0.000 1.097 62 V CB -0.455 31.371 31.823 0.004 0.000 1.101 62 V HN 0.978 nan 8.190 nan 0.000 0.479 63 S N 3.637 119.345 115.700 0.013 0.000 2.636 63 S HA -0.291 4.179 4.470 0.000 0.000 0.344 63 S C 1.070 175.688 174.600 0.030 0.000 1.333 63 S CA 2.158 60.369 58.200 0.019 0.000 1.176 63 S CB -0.478 62.730 63.200 0.014 0.000 1.291 63 S HN 1.040 nan 8.310 nan 0.000 0.453 64 L N 0.136 121.376 121.223 0.029 0.000 0.809 64 L HA -0.094 4.246 4.340 0.000 0.000 0.364 64 L C -2.589 174.313 176.870 0.055 0.000 1.004 64 L CA 0.303 55.170 54.840 0.045 0.000 1.222 64 L CB -0.454 41.639 42.059 0.056 0.000 0.271 64 L HN 0.216 nan 8.230 nan 0.000 0.176 65 P HA 0.125 nan 4.420 nan 0.000 0.238 65 P C -0.123 177.144 177.300 -0.057 0.000 1.679 65 P CA 0.781 63.869 63.100 -0.019 0.000 1.080 65 P CB -0.141 31.536 31.700 -0.039 0.000 1.961 66 H N -0.721 118.355 119.070 0.009 0.000 2.848 66 H HA 0.364 4.920 4.556 0.000 0.000 0.264 66 H C 0.511 175.846 175.328 0.011 0.000 1.474 66 H CA 0.275 56.329 56.048 0.011 0.000 1.149 66 H CB 1.043 30.811 29.762 0.010 0.000 1.843 66 H HN 0.144 nan 8.280 nan 0.000 0.583 67 G N -0.732 108.221 108.800 0.255 0.000 2.792 67 G HA2 0.158 4.118 3.960 0.000 0.000 0.201 67 G HA3 0.158 4.118 3.960 0.000 0.000 0.201 67 G C 0.057 174.999 174.900 0.070 0.000 1.570 67 G CA 0.371 45.542 45.100 0.119 0.000 0.671 67 G HN 0.506 nan 8.290 nan 0.000 1.060 68 L N 0.342 121.614 121.223 0.082 0.000 4.367 68 L HA -0.238 4.102 4.340 0.000 0.000 0.424 68 L C 1.806 178.695 176.870 0.032 0.000 1.152 68 L CA 0.585 55.415 54.840 -0.016 0.000 0.974 68 L CB -1.760 40.208 42.059 -0.152 0.000 2.012 68 L HN 1.348 nan 8.230 nan 0.000 0.922 69 G N -1.460 107.375 108.800 0.058 0.000 2.196 69 G HA2 -0.330 3.630 3.960 0.000 0.000 0.268 69 G HA3 -0.330 3.630 3.960 0.000 0.000 0.268 69 G C 0.467 175.395 174.900 0.046 0.000 0.975 69 G CA 0.637 45.774 45.100 0.061 0.000 0.648 69 G HN 0.309 nan 8.290 nan 0.000 0.538 70 K N 0.318 120.732 120.400 0.025 0.000 2.543 70 K HA 0.016 4.336 4.320 0.000 0.000 0.279 70 K C 0.770 177.383 176.600 0.022 0.000 1.001 70 K CA 0.322 56.616 56.287 0.010 0.000 1.088 70 K CB 0.513 33.010 32.500 -0.006 0.000 0.863 70 K HN 0.500 nan 8.250 nan 0.000 0.488 71 Q N 3.086 122.899 119.800 0.022 0.000 2.641 71 Q HA 0.079 4.419 4.340 0.000 0.000 0.225 71 Q C -0.958 175.057 176.000 0.024 0.000 1.309 71 Q CA -0.082 55.738 55.803 0.028 0.000 0.935 71 Q CB -0.211 28.545 28.738 0.031 0.000 1.557 71 Q HN 0.286 nan 8.270 nan 0.000 0.563 72 V N 5.358 125.287 119.914 0.024 0.000 2.415 72 V HA 0.257 4.377 4.120 0.000 0.000 0.267 72 V C 0.302 176.414 176.094 0.029 0.000 1.042 72 V CA -0.125 62.188 62.300 0.022 0.000 1.000 72 V CB 0.268 32.103 31.823 0.019 0.000 1.015 72 V HN 0.556 nan 8.190 nan 0.000 0.478 73 R N 4.031 124.549 120.500 0.030 0.000 2.265 73 R HA 0.573 4.913 4.340 0.000 0.000 0.328 73 R C -0.997 175.326 176.300 0.038 0.000 0.969 73 R CA -0.660 55.465 56.100 0.042 0.000 0.832 73 R CB 1.687 32.013 30.300 0.042 0.000 1.139 73 R HN 0.487 nan 8.270 nan 0.000 0.457 74 V N 4.657 124.596 119.914 0.042 0.000 2.546 74 V HA 0.156 4.276 4.120 0.000 0.000 0.284 74 V C 0.611 176.731 176.094 0.043 0.000 1.050 74 V CA -0.371 61.950 62.300 0.035 0.000 0.981 74 V CB 1.537 33.376 31.823 0.027 0.000 0.990 74 V HN 0.697 nan 8.190 nan 0.000 0.474 75 L N 4.637 125.879 121.223 0.033 0.000 3.100 75 L HA 0.545 4.885 4.340 0.000 0.000 0.259 75 L C 0.958 177.843 176.870 0.026 0.000 1.316 75 L CA -0.410 54.450 54.840 0.034 0.000 0.992 75 L CB 0.080 42.154 42.059 0.025 0.000 1.390 75 L HN 0.809 nan 8.230 nan 0.000 0.550 76 A N 0.494 123.329 122.820 0.025 0.000 2.587 76 A HA -0.061 4.259 4.320 0.000 0.000 0.233 76 A C 0.805 178.400 177.584 0.017 0.000 1.049 76 A CA 0.315 52.363 52.037 0.018 0.000 0.754 76 A CB 0.110 19.119 19.000 0.014 0.000 0.977 76 A HN 0.622 nan 8.150 nan 0.000 0.509 77 I N 2.267 122.844 120.570 0.013 0.000 3.780 77 I HA 0.220 4.390 4.170 0.000 0.000 0.312 77 I C 1.211 177.334 176.117 0.010 0.000 1.377 77 I CA -0.164 61.143 61.300 0.011 0.000 1.224 77 I CB -0.737 37.268 38.000 0.009 0.000 1.110 77 I HN 0.683 nan 8.210 nan 0.000 0.418 78 A N 1.714 124.541 122.820 0.010 0.000 2.507 78 A HA -0.009 4.311 4.320 0.000 0.000 0.281 78 A C 1.370 178.959 177.584 0.008 0.000 1.154 78 A CA 0.170 52.211 52.037 0.007 0.000 0.828 78 A CB -0.120 18.883 19.000 0.006 0.000 1.069 78 A HN 0.615 nan 8.150 nan 0.000 0.522 79 K N 2.307 122.711 120.400 0.006 0.000 1.988 79 K HA -0.229 4.091 4.320 0.000 0.000 0.231 79 K C 1.237 177.841 176.600 0.007 0.000 1.044 79 K CA 2.081 58.371 56.287 0.006 0.000 1.013 79 K CB -0.082 32.420 32.500 0.004 0.000 0.736 79 K HN 0.907 nan 8.250 nan 0.000 0.446 80 G N -0.646 108.157 108.800 0.005 0.000 5.371 80 G HA2 0.110 4.070 3.960 0.000 0.000 0.208 80 G HA3 0.110 4.070 3.960 0.000 0.000 0.208 80 G C -0.412 174.489 174.900 0.002 0.000 0.815 80 G CA -0.372 44.731 45.100 0.005 0.000 0.735 80 G HN 0.219 nan 8.290 nan 0.000 0.284 81 E N 0.025 120.225 120.200 0.000 0.000 2.948 81 E HA 0.177 4.527 4.350 0.000 0.000 0.186 81 E C -0.023 176.574 176.600 -0.004 0.000 0.951 81 E CA -0.027 56.372 56.400 -0.002 0.000 1.308 81 E CB 0.716 30.415 29.700 -0.002 0.000 1.037 81 E HN 0.219 nan 8.360 nan 0.000 0.469 82 K N 0.953 121.351 120.400 -0.004 0.000 3.307 82 K HA 0.263 4.583 4.320 0.000 0.000 0.188 82 K C 0.005 176.600 176.600 -0.008 0.000 1.063 82 K CA 0.033 56.316 56.287 -0.006 0.000 0.949 82 K CB 0.884 33.382 32.500 -0.003 0.000 0.707 82 K HN -0.018 nan 8.250 nan 0.000 0.441 83 I N 0.224 120.787 120.570 -0.012 0.000 4.288 83 I HA 0.065 4.235 4.170 0.000 0.000 0.331 83 I C 0.979 177.071 176.117 -0.043 0.000 1.322 83 I CA 0.469 61.759 61.300 -0.017 0.000 1.149 83 I CB 0.316 38.314 38.000 -0.003 0.000 1.112 83 I HN 0.082 nan 8.210 nan 0.000 0.403 84 K N 0.588 120.964 120.400 -0.039 0.000 2.374 84 K HA 0.145 4.465 4.320 0.000 0.000 0.196 84 K C 1.226 177.795 176.600 -0.052 0.000 1.023 84 K CA 0.350 56.606 56.287 -0.052 0.000 1.103 84 K CB 0.717 33.195 32.500 -0.036 0.000 0.848 84 K HN 0.166 nan 8.250 nan 0.000 0.528 85 E N -0.531 119.644 120.200 -0.041 0.000 2.603 85 E HA 0.137 4.487 4.350 0.000 0.000 0.224 85 E C 0.645 177.227 176.600 -0.031 0.000 0.896 85 E CA 0.033 56.413 56.400 -0.035 0.000 1.224 85 E CB 1.032 30.718 29.700 -0.022 0.000 1.206 85 E HN 0.167 nan 8.360 nan 0.000 0.576 86 A N 1.017 123.819 122.820 -0.031 0.000 2.276 86 A HA 0.013 4.333 4.320 0.000 0.000 0.212 86 A C 1.216 178.782 177.584 -0.029 0.000 1.230 86 A CA 0.437 52.462 52.037 -0.019 0.000 0.844 86 A CB -0.120 18.876 19.000 -0.007 0.000 0.860 86 A HN 0.076 nan 8.150 nan 0.000 0.486 87 E N -0.477 119.688 120.200 -0.059 0.000 2.572 87 E HA 0.066 4.416 4.350 0.000 0.000 0.220 87 E C -0.645 175.915 176.600 -0.066 0.000 0.945 87 E CA 0.085 56.431 56.400 -0.091 0.000 1.070 87 E CB 0.546 30.127 29.700 -0.198 0.000 1.090 87 E HN 0.687 nan 8.360 nan 0.000 0.506 88 E N 0.281 120.454 120.200 -0.046 0.000 3.386 88 E HA 0.477 4.827 4.350 0.000 0.000 0.236 88 E C -0.308 176.281 176.600 -0.019 0.000 1.227 88 E CA -0.248 56.133 56.400 -0.032 0.000 0.970 88 E CB 1.644 31.322 29.700 -0.036 0.000 1.343 88 E HN 0.149 nan 8.360 nan 0.000 0.397 89 A N 0.705 123.518 122.820 -0.011 0.000 2.465 89 A HA 0.434 4.754 4.320 0.000 0.000 0.183 89 A C 1.011 178.596 177.584 0.002 0.000 2.089 89 A CA 0.080 52.114 52.037 -0.005 0.000 1.171 89 A CB 0.346 19.343 19.000 -0.006 0.000 1.039 89 A HN 0.571 nan 8.150 nan 0.000 0.429 90 G N -1.154 107.648 108.800 0.004 0.000 3.034 90 G HA2 0.588 4.548 3.960 0.000 0.000 0.222 90 G HA3 0.588 4.548 3.960 0.000 0.000 0.222 90 G C -0.061 174.848 174.900 0.015 0.000 0.980 90 G CA 1.091 46.198 45.100 0.011 0.000 1.008 90 G HN 1.914 nan 8.290 nan 0.000 0.632 91 A N -0.289 122.539 122.820 0.014 0.000 2.534 91 A HA 0.830 5.150 4.320 0.000 0.000 0.300 91 A C 0.161 177.762 177.584 0.029 0.000 1.223 91 A CA 0.491 52.543 52.037 0.026 0.000 0.666 91 A CB 0.577 19.593 19.000 0.025 0.000 1.316 91 A HN 0.206 nan 8.150 nan 0.000 0.468 92 D N -2.159 118.280 120.400 0.064 0.000 2.504 92 D HA 0.272 4.912 4.640 0.000 0.000 0.276 92 D C -0.192 176.156 176.300 0.080 0.000 1.073 92 D CA 0.864 54.923 54.000 0.098 0.000 0.905 92 D CB 0.462 41.374 40.800 0.187 0.000 1.350 92 D HN 0.411 nan 8.370 nan 0.000 0.496 93 Y N -0.268 120.035 120.300 0.005 0.000 2.829 93 Y HA 0.499 5.049 4.550 0.000 0.000 0.322 93 Y C -0.373 175.529 175.900 0.004 0.000 1.357 93 Y CA -0.987 57.116 58.100 0.004 0.000 1.081 93 Y CB 2.053 40.515 38.460 0.004 0.000 1.339 93 Y HN -0.113 nan 8.280 nan 0.000 0.469 94 V N -1.865 118.170 119.914 0.202 0.000 3.285 94 V HA 0.986 5.106 4.120 0.000 0.000 0.293 94 V C -0.736 175.419 176.094 0.102 0.000 1.563 94 V CA -0.668 61.696 62.300 0.107 0.000 1.058 94 V CB 1.175 33.027 31.823 0.049 0.000 1.142 94 V HN 1.043 nan 8.190 nan 0.000 0.470 95 G N -1.802 107.035 108.800 0.062 0.000 2.816 95 G HA2 0.895 4.855 3.960 0.000 0.000 0.288 95 G HA3 0.895 4.855 3.960 0.000 0.000 0.288 95 G C -0.332 174.588 174.900 0.033 0.000 1.334 95 G CA -0.213 44.916 45.100 0.049 0.000 0.978 95 G HN 1.475 nan 8.290 nan 0.000 0.493 96 G N -1.665 107.151 108.800 0.027 0.000 3.257 96 G HA2 0.496 4.456 3.960 0.000 0.000 0.205 96 G HA3 0.496 4.456 3.960 0.000 0.000 0.205 96 G C 0.126 175.035 174.900 0.015 0.000 1.234 96 G CA -0.255 44.857 45.100 0.020 0.000 0.918 96 G HN 0.484 nan 8.290 nan 0.000 0.602 97 E N -0.137 120.071 120.200 0.012 0.000 2.474 97 E HA 0.059 4.409 4.350 0.000 0.000 0.194 97 E C 1.617 178.222 176.600 0.009 0.000 1.041 97 E CA 0.261 56.666 56.400 0.010 0.000 0.874 97 E CB 0.629 30.334 29.700 0.008 0.000 0.914 97 E HN 0.563 nan 8.360 nan 0.000 0.498 98 E N 0.762 120.969 120.200 0.011 0.000 2.190 98 E HA 0.010 4.360 4.350 0.000 0.000 0.191 98 E C 1.577 178.183 176.600 0.010 0.000 0.978 98 E CA 0.452 56.858 56.400 0.010 0.000 0.839 98 E CB 0.167 29.874 29.700 0.012 0.000 0.787 98 E HN 0.239 nan 8.360 nan 0.000 0.473 99 I N 1.452 122.029 120.570 0.012 0.000 3.550 99 I HA -0.080 4.090 4.170 0.000 0.000 0.295 99 I C 1.288 177.410 176.117 0.008 0.000 1.291 99 I CA 0.053 61.359 61.300 0.011 0.000 1.298 99 I CB 0.040 38.049 38.000 0.015 0.000 1.026 99 I HN 0.123 nan 8.210 nan 0.000 0.491 100 I N 0.344 120.919 120.570 0.008 0.000 2.852 100 I HA -0.056 4.114 4.170 0.000 0.000 0.264 100 I C 1.708 177.828 176.117 0.005 0.000 1.179 100 I CA 1.291 62.594 61.300 0.006 0.000 1.480 100 I CB -0.448 37.556 38.000 0.006 0.000 1.111 100 I HN 0.383 nan 8.210 nan 0.000 0.441 101 Q N -0.202 119.600 119.800 0.005 0.000 2.113 101 Q HA 0.143 4.483 4.340 0.000 0.000 0.225 101 Q C 1.716 177.718 176.000 0.003 0.000 0.786 101 Q CA 0.195 56.000 55.803 0.004 0.000 0.989 101 Q CB 0.713 29.453 28.738 0.003 0.000 1.174 101 Q HN 0.410 nan 8.270 nan 0.000 0.470 102 K N 0.211 120.613 120.400 0.004 0.000 2.334 102 K HA 0.287 4.607 4.320 0.000 0.000 0.195 102 K C 1.373 177.974 176.600 0.002 0.000 1.045 102 K CA 0.999 57.288 56.287 0.003 0.000 1.004 102 K CB -0.229 32.274 32.500 0.005 0.000 0.837 102 K HN 0.223 nan 8.250 nan 0.000 0.510 103 I N -0.626 119.945 120.570 0.002 0.000 4.081 103 I HA 0.654 4.824 4.170 0.000 0.000 0.333 103 I C 2.196 178.313 176.117 -0.000 0.000 1.413 103 I CA 0.699 61.998 61.300 -0.000 0.000 1.110 103 I CB -0.217 37.783 38.000 -0.000 0.000 1.082 103 I HN 0.354 nan 8.210 nan 0.000 0.402 104 L N -0.937 120.287 121.223 0.001 0.000 2.463 104 L HA 0.493 4.833 4.340 0.000 0.000 0.219 104 L C 1.664 178.534 176.870 0.000 0.000 1.088 104 L CA 1.564 56.404 54.840 0.001 0.000 0.849 104 L CB -1.372 40.688 42.059 0.001 0.000 1.012 104 L HN 0.708 nan 8.230 nan 0.000 0.468 105 D N -0.044 120.357 120.400 0.000 0.000 2.889 105 D HA 0.513 5.153 4.640 0.000 0.000 0.243 105 D C 0.673 176.972 176.300 -0.001 0.000 1.270 105 D CA 0.511 54.511 54.000 -0.000 0.000 0.838 105 D CB -0.085 40.715 40.800 0.000 0.000 1.040 105 D HN 0.947 nan 8.370 nan 0.000 0.480 106 G N -2.719 106.080 108.800 -0.001 0.000 2.690 106 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 106 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 106 G C -0.144 174.755 174.900 -0.003 0.000 1.403 106 G CA 0.135 45.233 45.100 -0.002 0.000 0.864 106 G HN 0.753 nan 8.290 nan 0.000 0.480 107 W N -1.174 120.124 121.300 -0.003 0.000 2.653 107 W HA 0.627 5.287 4.660 0.000 0.000 0.391 107 W C 0.589 177.105 176.519 -0.004 0.000 0.962 107 W CA 0.630 57.973 57.345 -0.003 0.000 1.900 107 W CB -0.308 29.150 29.460 -0.003 0.000 1.176 107 W HN 1.506 nan 8.180 nan 0.000 0.582 108 M N 0.255 119.852 119.600 -0.005 0.000 5.337 108 M HA 0.518 4.998 4.480 0.000 0.000 0.630 108 M C -0.271 176.023 176.300 -0.009 0.000 2.346 108 M CA 1.049 56.344 55.300 -0.007 0.000 0.364 108 M CB -0.390 32.206 32.600 -0.007 0.000 1.453 108 M HN 0.712 nan 8.290 nan 0.000 0.676 109 D N -0.734 119.661 120.400 -0.008 0.000 2.912 109 D HA 0.805 5.445 4.640 0.000 0.000 0.170 109 D C 0.770 177.066 176.300 -0.008 0.000 1.484 109 D CA 1.128 55.123 54.000 -0.008 0.000 1.542 109 D CB -0.300 40.497 40.800 -0.006 0.000 1.344 109 D HN 1.754 nan 8.370 nan 0.000 0.222 120 M N 1.002 120.608 119.600 0.010 0.000 2.663 120 M HA 0.765 5.245 4.480 0.000 0.000 0.252 120 M C 0.033 176.338 176.300 0.008 0.000 1.173 120 M CA 0.383 55.688 55.300 0.009 0.000 0.838 120 M CB 0.477 33.081 32.600 0.006 0.000 2.811 120 M HN 2.539 nan 8.290 nan 0.000 0.382 121 G N 1.907 110.713 108.800 0.010 0.000 2.741 121 G HA2 0.658 4.618 3.960 0.000 0.000 0.301 121 G HA3 0.658 4.618 3.960 0.000 0.000 0.301 121 G C 0.458 175.362 174.900 0.007 0.000 0.834 121 G CA 0.565 45.670 45.100 0.008 0.000 1.683 121 G HN 2.017 nan 8.290 nan 0.000 0.506 122 A N 1.623 124.446 122.820 0.006 0.000 2.386 122 A HA 0.652 4.972 4.320 0.000 0.000 0.248 122 A C 0.896 178.483 177.584 0.004 0.000 1.082 122 A CA 0.041 52.081 52.037 0.005 0.000 0.789 122 A CB 0.475 19.477 19.000 0.004 0.000 1.025 122 A HN 1.793 nan 8.150 nan 0.000 0.490 123 V N 2.202 122.119 119.914 0.004 0.000 2.442 123 V HA 0.394 4.514 4.120 0.000 0.000 0.272 123 V C 1.126 177.221 176.094 0.003 0.000 0.989 123 V CA 0.603 62.905 62.300 0.004 0.000 1.123 123 V CB -1.230 30.595 31.823 0.003 0.000 1.008 123 V HN 1.261 nan 8.190 nan 0.000 0.469 124 G N 3.422 112.224 108.800 0.003 0.000 2.732 124 G HA2 0.577 4.537 3.960 0.000 0.000 0.244 124 G HA3 0.577 4.537 3.960 0.000 0.000 0.244 124 G C 0.834 175.735 174.900 0.002 0.000 1.226 124 G CA 0.961 46.062 45.100 0.002 0.000 0.860 124 G HN 2.674 nan 8.290 nan 0.000 0.583 125 S N -1.147 114.554 115.700 0.001 0.000 4.156 125 S HA 0.256 4.726 4.470 0.000 0.000 0.624 125 S C 1.396 175.997 174.600 0.001 0.000 1.869 125 S CA 2.134 60.335 58.200 0.001 0.000 4.246 125 S CB -1.456 61.745 63.200 0.001 0.000 0.202 125 S HN 2.177 nan 8.310 nan 0.000 0.460 126 K N -0.743 119.657 120.400 0.001 0.000 2.684 126 K HA 0.879 5.199 4.320 0.000 0.000 0.189 126 K C 0.674 177.275 176.600 0.001 0.000 1.154 126 K CA 1.249 57.536 56.287 0.001 0.000 1.109 126 K CB -0.410 32.091 32.500 0.001 0.000 0.826 126 K HN 2.319 nan 8.250 nan 0.000 0.501 127 L N 1.154 122.378 121.223 0.001 0.000 2.385 127 L HA 0.735 5.075 4.340 0.000 0.000 0.281 127 L C 1.166 178.037 176.870 0.002 0.000 1.106 127 L CA -0.096 54.745 54.840 0.002 0.000 0.856 127 L CB -0.070 41.990 42.059 0.002 0.000 1.186 127 L HN 0.636 nan 8.230 nan 0.000 0.453 128 G N 2.320 111.121 108.800 0.002 0.000 2.991 128 G HA2 0.372 4.332 3.960 0.000 0.000 0.262 128 G HA3 0.372 4.332 3.960 0.000 0.000 0.262 128 G C 1.057 175.958 174.900 0.002 0.000 0.765 128 G CA 0.423 45.524 45.100 0.002 0.000 2.051 128 G HN 1.563 nan 8.290 nan 0.000 0.602 129 R N 0.089 120.591 120.500 0.003 0.000 2.400 129 R HA 0.306 4.646 4.340 0.000 0.000 0.207 129 R C 1.468 177.770 176.300 0.003 0.000 1.192 129 R CA 0.807 56.909 56.100 0.003 0.000 1.181 129 R CB -1.334 28.968 30.300 0.004 0.000 0.947 129 R HN 1.071 nan 8.270 nan 0.000 0.479 130 I N -0.402 120.170 120.570 0.003 0.000 2.882 130 I HA 0.641 4.811 4.170 0.000 0.000 0.276 130 I C 1.596 177.715 176.117 0.002 0.000 1.096 130 I CA 0.751 62.053 61.300 0.002 0.000 1.872 130 I CB -0.698 37.303 38.000 0.002 0.000 1.383 130 I HN 0.579 nan 8.210 nan 0.000 0.758 131 L N 0.147 121.371 121.223 0.003 0.000 2.731 131 L HA 0.782 5.122 4.340 0.000 0.000 0.240 131 L C 1.720 178.593 176.870 0.003 0.000 1.120 131 L CA 1.146 55.987 54.840 0.003 0.000 0.913 131 L CB -0.340 41.721 42.059 0.003 0.000 1.213 131 L HN 0.651 nan 8.230 nan 0.000 0.515 132 G N -0.892 107.910 108.800 0.004 0.000 2.798 132 G HA2 0.426 4.386 3.960 0.000 0.000 0.202 132 G HA3 0.426 4.386 3.960 0.000 0.000 0.202 132 G C -0.917 173.985 174.900 0.003 0.000 1.149 132 G CA 0.995 46.098 45.100 0.004 0.000 0.713 132 G HN 0.524 nan 8.290 nan 0.000 0.749 133 P HA 0.689 nan 4.420 nan 0.000 0.212 133 P C -0.269 177.032 177.300 0.002 0.000 1.860 133 P CA 0.563 63.665 63.100 0.003 0.000 1.135 133 P CB -0.154 31.548 31.700 0.003 0.000 1.801 134 R N 0.132 120.633 120.500 0.001 0.000 2.548 134 R HA 0.665 5.005 4.340 0.000 0.000 0.449 134 R C 0.867 177.168 176.300 0.001 0.000 0.928 134 R CA 1.126 57.227 56.100 0.001 0.000 1.107 134 R CB 0.051 30.351 30.300 0.001 0.000 1.557 134 R HN 0.815 nan 8.270 nan 0.000 0.584 135 G N -1.229 107.571 108.800 0.000 0.000 4.328 135 G HA2 0.487 4.447 3.960 0.000 0.000 0.133 135 G HA3 0.487 4.447 3.960 0.000 0.000 0.133 135 G C 0.633 175.533 174.900 -0.000 0.000 1.397 135 G CA 0.555 45.655 45.100 0.000 0.000 1.001 135 G HN 1.173 nan 8.290 nan 0.000 0.325 140 P HA 0.990 nan 4.420 nan 0.000 0.294 140 P C -1.045 176.254 177.300 -0.001 0.000 0.772 140 P CA 1.072 64.171 63.100 -0.001 0.000 0.506 140 P CB -0.292 31.408 31.700 -0.000 0.000 1.350 141 K N -1.731 118.669 120.400 -0.000 0.000 2.238 141 K HA 0.917 5.237 4.320 0.000 0.000 0.239 141 K C 0.136 176.737 176.600 0.001 0.000 0.987 141 K CA 0.136 56.423 56.287 -0.000 0.000 0.857 141 K CB 1.451 33.951 32.500 0.001 0.000 1.154 141 K HN 1.942 nan 8.250 nan 0.000 0.439 142 A N 0.348 123.169 122.820 0.001 0.000 2.716 142 A HA 0.471 4.791 4.320 0.000 0.000 0.206 142 A C 0.773 178.357 177.584 0.001 0.000 1.811 142 A CA 0.390 52.428 52.037 0.001 0.000 1.537 142 A CB -0.481 18.519 19.000 0.001 0.000 0.975 142 A HN 1.551 nan 8.150 nan 0.000 0.698 143 G N 0.034 108.835 108.800 0.001 0.000 2.522 143 G HA2 0.523 4.483 3.960 0.000 0.000 0.223 143 G HA3 0.523 4.483 3.960 0.000 0.000 0.223 143 G C 0.892 175.792 174.900 0.001 0.000 1.565 143 G CA 0.884 45.984 45.100 0.000 0.000 1.053 143 G HN 1.013 nan 8.290 nan 0.000 0.547 144 T N -2.046 112.508 114.554 0.001 0.000 3.560 144 T HA 0.710 5.060 4.350 0.000 0.000 0.350 144 T C 0.387 175.089 174.700 0.003 0.000 1.264 144 T CA 1.346 63.447 62.100 0.002 0.000 0.924 144 T CB -0.336 68.533 68.868 0.001 0.000 1.997 144 T HN 1.872 nan 8.240 nan 0.000 0.553 145 V N -1.371 118.545 119.914 0.003 0.000 3.204 145 V HA 0.716 4.836 4.120 0.000 0.000 0.298 145 V C 0.567 176.663 176.094 0.003 0.000 1.328 145 V CA -0.715 61.587 62.300 0.004 0.000 1.035 145 V CB 1.388 33.213 31.823 0.004 0.000 1.095 145 V HN 1.332 nan 8.190 nan 0.000 0.442 146 G N -0.160 108.642 108.800 0.004 0.000 2.661 146 G HA2 0.660 4.620 3.960 0.000 0.000 0.272 146 G HA3 0.660 4.620 3.960 0.000 0.000 0.272 146 G C -0.159 174.742 174.900 0.002 0.000 1.296 146 G CA 0.661 45.763 45.100 0.003 0.000 0.998 146 G HN 2.285 nan 8.290 nan 0.000 0.553 147 F N -1.066 118.885 119.950 0.002 0.000 2.532 147 F HA 0.724 5.251 4.527 0.000 0.000 0.365 147 F C 0.342 176.143 175.800 0.001 0.000 1.112 147 F CA -0.251 57.750 58.000 0.001 0.000 1.082 147 F CB 0.385 39.386 39.000 0.001 0.000 1.319 147 F HN 1.558 nan 8.300 nan 0.000 0.457 148 N N 0.406 119.106 118.700 0.000 0.000 4.308 148 N HA 0.548 5.288 4.740 0.000 0.000 0.168 148 N C -0.864 174.645 175.510 -0.000 0.000 1.348 148 N CA 0.125 53.175 53.050 -0.000 0.000 0.882 148 N CB -0.402 38.085 38.487 -0.001 0.000 1.713 148 N HN 2.137 nan 8.380 nan 0.000 0.818 149 I N 0.079 120.649 120.570 -0.000 0.000 2.320 149 I HA 0.852 5.022 4.170 0.000 0.000 0.283 149 I C 1.333 177.449 176.117 -0.001 0.000 1.086 149 I CA 0.617 61.917 61.300 -0.000 0.000 1.539 149 I CB -0.041 37.959 38.000 0.000 0.000 1.504 149 I HN 1.432 nan 8.210 nan 0.000 0.661 150 G N 0.452 109.251 108.800 -0.002 0.000 3.668 150 G HA2 0.675 4.635 3.960 0.000 0.000 0.185 150 G HA3 0.675 4.635 3.960 0.000 0.000 0.185 150 G C -0.016 174.882 174.900 -0.003 0.000 1.159 150 G CA 1.415 46.514 45.100 -0.002 0.000 0.875 150 G HN 1.813 nan 8.290 nan 0.000 0.689 151 E N -1.904 118.294 120.200 -0.004 0.000 2.720 151 E HA 0.535 4.885 4.350 0.000 0.000 0.298 151 E C -0.254 176.343 176.600 -0.005 0.000 1.150 151 E CA -0.193 56.204 56.400 -0.006 0.000 0.921 151 E CB -0.605 29.091 29.700 -0.007 0.000 1.164 151 E HN 1.630 nan 8.360 nan 0.000 0.447 152 I N 0.441 121.007 120.570 -0.007 0.000 2.848 152 I HA 0.696 4.866 4.170 0.000 0.000 0.274 152 I C 1.209 177.322 176.117 -0.007 0.000 1.049 152 I CA 1.668 62.965 61.300 -0.006 0.000 2.038 152 I CB -2.052 35.944 38.000 -0.007 0.000 1.403 152 I HN 2.275 nan 8.210 nan 0.000 0.847 153 I N -0.953 119.614 120.570 -0.006 0.000 2.501 153 I HA 0.994 5.164 4.170 0.000 0.000 0.314 153 I C -0.110 176.004 176.117 -0.004 0.000 2.272 153 I CA 0.003 61.299 61.300 -0.006 0.000 0.979 153 I CB 0.372 38.367 38.000 -0.009 0.000 1.642 153 I HN 2.039 nan 8.210 nan 0.000 0.609 154 R N -1.488 119.009 120.500 -0.004 0.000 3.309 154 R HA 0.852 5.192 4.340 0.000 0.000 0.270 154 R C 0.447 176.745 176.300 -0.003 0.000 0.901 154 R CA 1.240 57.338 56.100 -0.003 0.000 0.793 154 R CB -1.083 29.215 30.300 -0.002 0.000 1.578 154 R HN 2.785 nan 8.270 nan 0.000 0.475 155 E N -0.517 119.681 120.200 -0.002 0.000 2.465 155 E HA 0.584 4.934 4.350 0.000 0.000 0.191 155 E C 0.825 177.424 176.600 -0.001 0.000 1.053 155 E CA 1.286 57.684 56.400 -0.002 0.000 0.869 155 E CB -0.011 29.688 29.700 -0.002 0.000 0.977 155 E HN 2.275 nan 8.360 nan 0.000 0.483 156 I N -0.431 120.138 120.570 -0.001 0.000 2.854 156 I HA 0.785 4.955 4.170 0.000 0.000 0.280 156 I C -0.047 176.070 176.117 0.001 0.000 1.482 156 I CA -0.252 61.048 61.300 0.000 0.000 0.884 156 I CB 0.523 38.523 38.000 -0.000 0.000 1.600 156 I HN 0.355 nan 8.210 nan 0.000 0.585 157 K N 1.867 122.268 120.400 0.001 0.000 2.463 157 K HA 1.052 5.372 4.320 0.000 0.000 0.255 157 K C -0.222 176.381 176.600 0.004 0.000 0.942 157 K CA 0.272 56.560 56.287 0.002 0.000 0.814 157 K CB 1.571 34.071 32.500 0.000 0.000 1.122 157 K HN 2.643 nan 8.250 nan 0.000 0.425 158 A N -0.306 122.517 122.820 0.005 0.000 4.056 158 A HA 0.790 5.110 4.320 0.000 0.000 0.277 158 A C 1.235 178.824 177.584 0.009 0.000 1.037 158 A CA 0.627 52.669 52.037 0.008 0.000 0.572 158 A CB -0.461 18.544 19.000 0.008 0.000 1.685 158 A HN 2.329 nan 8.150 nan 0.000 0.799 159 G N -2.213 106.593 108.800 0.011 0.000 2.280 159 G HA2 0.036 3.996 3.960 0.000 0.000 0.282 159 G HA3 0.036 3.996 3.960 0.000 0.000 0.282 159 G C 0.732 175.639 174.900 0.011 0.000 1.000 159 G CA 2.310 47.417 45.100 0.011 0.000 0.751 159 G HN 2.200 nan 8.290 nan 0.000 0.515 160 R N -1.771 118.736 120.500 0.012 0.000 2.596 160 R HA 0.804 5.144 4.340 0.000 0.000 0.369 160 R C 0.732 177.041 176.300 0.015 0.000 1.042 160 R CA 1.224 57.331 56.100 0.012 0.000 1.120 160 R CB -0.404 nan 30.300 nan 0.000 1.353 160 R HN 2.094 nan 8.270 nan 0.000 0.564 161 I N -1.419 119.162 120.570 0.017 0.000 2.678 161 I HA 0.807 4.977 4.170 0.000 0.000 0.269 161 I C -0.139 175.994 176.117 0.027 0.000 1.323 161 I CA 0.411 61.723 61.300 0.021 0.000 0.982 161 I CB 0.361 38.374 38.000 0.022 0.000 1.321 161 I HN 0.649 nan 8.210 nan 0.000 0.519 162 E N 2.205 122.420 120.200 0.026 0.000 3.016 162 E HA 0.791 5.141 4.350 0.000 0.000 0.275 162 E C 0.882 177.497 176.600 0.026 0.000 1.124 162 E CA 1.062 57.483 56.400 0.036 0.000 1.928 162 E CB -0.399 29.326 29.700 0.042 0.000 2.292 162 E HN 2.182 nan 8.360 nan 0.000 1.055 163 F N 0.773 120.737 119.950 0.023 0.000 2.213 163 F HA 0.906 5.433 4.527 0.000 0.000 0.297 163 F C 1.449 177.249 175.800 0.002 0.000 1.094 163 F CA 0.989 58.996 58.000 0.012 0.000 1.121 163 F CB -0.438 38.572 39.000 0.018 0.000 1.622 163 F HN 1.240 nan 8.300 nan 0.000 0.521 164 R N -1.365 119.133 120.500 -0.005 0.000 3.315 164 R HA 0.837 5.177 4.340 0.000 0.000 0.239 164 R C -0.497 175.797 176.300 -0.010 0.000 1.532 164 R CA -0.100 55.994 56.100 -0.009 0.000 1.033 164 R CB -0.129 30.160 30.300 -0.017 0.000 1.586 164 R HN 2.586 nan 8.270 nan 0.000 0.512 165 N N -1.170 117.521 118.700 -0.015 0.000 2.406 165 N HA 0.569 5.309 4.740 0.000 0.000 0.283 165 N C -1.279 174.217 175.510 -0.024 0.000 1.074 165 N CA 0.162 53.202 53.050 -0.017 0.000 0.916 165 N CB 1.835 40.315 38.487 -0.011 0.000 1.639 165 N HN 1.396 nan 8.380 nan 0.000 0.485 166 D N 0.073 120.454 120.400 -0.031 0.000 2.575 166 D HA 0.758 5.398 4.640 0.000 0.000 0.250 166 D C 0.615 176.891 176.300 -0.040 0.000 1.279 166 D CA 0.403 54.378 54.000 -0.042 0.000 0.925 166 D CB 0.720 41.482 40.800 -0.063 0.000 1.261 166 D HN 1.030 nan 8.370 nan 0.000 0.567 167 K N -0.276 120.105 120.400 -0.033 0.000 3.018 167 K HA 0.854 5.174 4.320 0.000 0.000 0.341 167 K C 1.206 177.786 176.600 -0.033 0.000 1.018 167 K CA 0.894 57.165 56.287 -0.027 0.000 1.146 167 K CB -0.778 31.710 32.500 -0.019 0.000 1.160 167 K HN 1.432 nan 8.250 nan 0.000 0.471 168 T N -0.845 113.694 114.554 -0.025 0.000 2.829 168 T HA 0.518 4.868 4.350 0.000 0.000 0.282 168 T C 0.981 175.669 174.700 -0.020 0.000 0.990 168 T CA -0.086 62.000 62.100 -0.024 0.000 1.028 168 T CB 1.017 69.875 68.868 -0.016 0.000 0.951 168 T HN 0.907 nan 8.240 nan 0.000 0.460 169 G N 0.796 109.583 108.800 -0.021 0.000 3.327 169 G HA2 0.488 4.448 3.960 0.000 0.000 0.240 169 G HA3 0.488 4.448 3.960 0.000 0.000 0.240 169 G C 1.330 176.228 174.900 -0.002 0.000 1.222 169 G CA 0.743 45.837 45.100 -0.010 0.000 0.871 169 G HN 1.853 nan 8.290 nan 0.000 0.525 170 A N -0.412 122.405 122.820 -0.004 0.000 1.283 170 A HA -0.395 3.925 4.320 0.000 0.000 0.229 170 A C 2.394 179.979 177.584 0.002 0.000 0.488 170 A CA 3.084 55.120 52.037 -0.001 0.000 1.094 170 A CB -1.665 17.335 19.000 0.000 0.000 1.470 170 A HN 1.435 nan 8.150 nan 0.000 0.723 171 I N -1.107 119.466 120.570 0.005 0.000 2.916 171 I HA 0.426 4.596 4.170 0.000 0.000 0.267 171 I C 1.712 177.836 176.117 0.012 0.000 1.263 171 I CA 2.679 63.984 61.300 0.009 0.000 1.471 171 I CB -1.937 36.071 38.000 0.012 0.000 1.089 171 I HN 2.607 nan 8.210 nan 0.000 0.468 172 H N -2.108 116.968 119.070 0.010 0.000 5.381 172 H HA 0.796 5.352 4.556 0.000 0.000 0.787 172 H C 0.456 175.779 175.328 -0.007 0.000 1.983 172 H CA -0.431 55.623 56.048 0.010 0.000 1.552 172 H CB -0.652 29.128 29.762 0.030 0.000 3.941 172 H HN 1.556 nan 8.280 nan 0.000 0.557 173 A N 3.728 126.536 122.820 -0.020 0.000 3.291 173 A HA 0.782 5.102 4.320 0.000 0.000 0.157 173 A C 0.868 178.403 177.584 -0.082 0.000 0.779 173 A CA 2.385 54.397 52.037 -0.041 0.000 1.190 173 A CB -1.489 17.491 19.000 -0.033 0.000 0.838 173 A HN 2.209 nan 8.150 nan 0.000 0.524 174 P HA 0.241 nan 4.420 nan 0.000 0.298 174 P C 0.473 177.626 177.300 -0.246 0.000 1.946 174 P CA 3.438 66.460 63.100 -0.129 0.000 1.748 174 P CB -1.792 29.845 31.700 -0.105 0.000 0.279 175 V N -3.654 115.998 119.914 -0.438 0.000 3.625 175 V HA 0.369 4.489 4.120 0.000 0.000 0.501 175 V C 0.723 176.607 176.094 -0.350 0.000 0.682 175 V CA 1.913 63.709 62.300 -0.840 0.000 2.035 175 V CB -1.614 29.545 31.823 -1.107 0.000 2.457 175 V HN 2.392 nan 8.190 nan 0.000 0.508 176 G N 2.846 111.520 108.800 -0.210 0.000 2.488 176 G HA2 1.043 5.003 3.960 0.000 0.000 0.301 176 G HA3 1.043 5.003 3.960 0.000 0.000 0.301 176 G C -0.258 174.615 174.900 -0.045 0.000 1.339 176 G CA 0.365 45.409 45.100 -0.094 0.000 0.803 176 G HN 2.531 nan 8.290 nan 0.000 0.482 177 K N -1.060 119.317 120.400 -0.039 0.000 2.485 177 K HA 0.670 4.990 4.320 0.000 0.000 0.277 177 K C 0.954 177.531 176.600 -0.039 0.000 0.990 177 K CA 1.294 57.558 56.287 -0.039 0.000 0.994 177 K CB 0.678 33.153 32.500 -0.042 0.000 0.906 177 K HN 1.917 nan 8.250 nan 0.000 0.488 178 A N 0.581 123.371 122.820 -0.051 0.000 2.579 178 A HA 0.814 5.134 4.320 0.000 0.000 0.220 178 A C 1.219 178.756 177.584 -0.079 0.000 2.352 178 A CA 1.393 53.401 52.037 -0.049 0.000 1.183 178 A CB -0.179 18.796 19.000 -0.042 0.000 1.311 178 A HN 1.976 nan 8.150 nan 0.000 0.534 179 S N -3.477 112.152 115.700 -0.118 0.000 2.636 179 S HA 0.583 5.053 4.470 0.000 0.000 0.268 179 S C -0.547 173.923 174.600 -0.217 0.000 1.159 179 S CA -0.150 57.935 58.200 -0.192 0.000 0.815 179 S CB -0.383 62.709 63.200 -0.179 0.000 1.130 179 S HN 1.834 nan 8.310 nan 0.000 0.471 180 F N 0.664 120.460 119.950 -0.256 0.000 2.404 180 F HA 0.885 5.412 4.527 0.000 0.000 0.345 180 F C -0.943 174.833 175.800 -0.040 0.000 1.110 180 F CA -1.744 56.149 58.000 -0.179 0.000 1.130 180 F CB -0.460 38.484 39.000 -0.093 0.000 1.129 180 F HN 0.859 nan 8.300 nan 0.000 0.500 181 P HA 0.468 nan 4.420 nan 0.000 0.263 181 P C -1.297 176.093 177.300 0.150 0.000 1.168 181 P CA 0.990 64.188 63.100 0.163 0.000 0.759 181 P CB -0.825 31.085 31.700 0.351 0.000 0.782 182 P HA 0.565 nan 4.420 nan 0.000 0.194 182 P C -0.705 176.648 177.300 0.087 0.000 1.309 182 P CA 0.982 64.133 63.100 0.085 0.000 1.049 182 P CB -1.764 29.986 31.700 0.084 0.000 0.672 183 E N -1.486 118.761 120.200 0.078 0.000 2.693 183 E HA 0.701 5.051 4.350 0.000 0.000 0.293 183 E C 0.560 177.206 176.600 0.076 0.000 1.208 183 E CA 0.918 57.370 56.400 0.086 0.000 0.988 183 E CB -1.092 28.683 29.700 0.124 0.000 1.101 183 E HN 1.800 nan 8.360 nan 0.000 0.442 184 K N -0.482 119.961 120.400 0.072 0.000 2.137 184 K HA 0.713 5.033 4.320 0.000 0.000 0.202 184 K C 1.971 178.629 176.600 0.095 0.000 1.052 184 K CA 3.064 59.397 56.287 0.075 0.000 0.961 184 K CB 0.136 32.673 32.500 0.061 0.000 0.741 184 K HN 2.266 nan 8.250 nan 0.000 0.452 185 L N -2.210 119.066 121.223 0.088 0.000 4.368 185 L HA 0.755 5.095 4.340 0.000 0.000 0.430 185 L C 2.138 179.057 176.870 0.082 0.000 1.098 185 L CA 0.896 55.794 54.840 0.095 0.000 1.557 185 L CB -0.803 41.307 42.059 0.085 0.000 1.638 185 L HN 0.551 nan 8.230 nan 0.000 0.622 186 A N 0.048 122.918 122.820 0.083 0.000 1.929 186 A HA 0.162 4.482 4.320 0.000 0.000 0.216 186 A C 1.978 179.692 177.584 0.216 0.000 1.176 186 A CA 2.266 54.342 52.037 0.064 0.000 0.628 186 A CB -0.784 18.245 19.000 0.048 0.000 0.816 186 A HN 1.337 nan 8.150 nan 0.000 0.444 187 D N -0.853 119.718 120.400 0.285 0.000 2.269 187 D HA 0.034 4.674 4.640 0.000 0.000 0.208 187 D C 1.383 177.791 176.300 0.180 0.000 0.963 187 D CA 1.163 55.343 54.000 0.301 0.000 0.864 187 D CB -1.417 39.453 40.800 0.116 0.000 0.936 187 D HN 0.767 nan 8.370 nan 0.000 0.505 188 N N -0.288 118.494 118.700 0.137 0.000 2.747 188 N HA 0.390 5.130 4.740 0.000 0.000 0.252 188 N C 1.632 177.204 175.510 0.102 0.000 1.352 188 N CA 0.687 53.797 53.050 0.101 0.000 0.960 188 N CB -1.258 37.290 38.487 0.102 0.000 1.303 188 N HN 0.968 nan 8.380 nan 0.000 0.518 189 I N -1.922 118.735 120.570 0.146 0.000 3.241 189 I HA 0.239 4.409 4.170 0.000 0.000 0.280 189 I C 2.559 178.724 176.117 0.080 0.000 1.320 189 I CA 1.595 62.975 61.300 0.133 0.000 1.413 189 I CB -1.946 36.206 38.000 0.254 0.000 1.060 189 I HN 0.836 nan 8.210 nan 0.000 0.500 190 R N -0.004 120.535 120.500 0.065 0.000 2.312 190 R HA 0.620 4.960 4.340 0.000 0.000 0.205 190 R C 2.331 178.654 176.300 0.039 0.000 0.904 190 R CA 1.267 57.392 56.100 0.041 0.000 1.052 190 R CB -1.230 29.087 30.300 0.029 0.000 1.014 190 R HN 1.060 nan 8.270 nan 0.000 0.503 191 A N -0.577 122.273 122.820 0.050 0.000 1.877 191 A HA 0.254 4.574 4.320 0.000 0.000 0.216 191 A C 2.152 179.759 177.584 0.038 0.000 1.186 191 A CA 1.974 54.042 52.037 0.052 0.000 0.620 191 A CB -0.403 18.637 19.000 0.067 0.000 0.822 191 A HN 1.286 nan 8.150 nan 0.000 0.443 192 F N -2.029 117.940 119.950 0.033 0.000 2.735 192 F HA 0.595 5.122 4.527 0.000 0.000 0.308 192 F C 1.394 177.206 175.800 0.019 0.000 1.112 192 F CA 0.413 58.427 58.000 0.023 0.000 1.235 192 F CB -0.642 38.369 39.000 0.018 0.000 1.027 192 F HN 0.450 nan 8.300 nan 0.000 0.528 193 I N -0.594 119.989 120.570 0.023 0.000 3.534 193 I HA 0.392 4.562 4.170 0.000 0.000 0.251 193 I C 2.068 178.193 176.117 0.013 0.000 1.136 193 I CA 1.458 62.770 61.300 0.019 0.000 1.475 193 I CB -1.341 36.676 38.000 0.027 0.000 1.526 193 I HN 0.414 nan 8.210 nan 0.000 0.454 194 R N 1.238 121.746 120.500 0.013 0.000 2.066 194 R HA 0.332 4.672 4.340 0.000 0.000 0.232 194 R C 2.317 178.619 176.300 0.004 0.000 1.131 194 R CA 1.699 57.802 56.100 0.004 0.000 0.955 194 R CB -1.658 28.643 30.300 0.003 0.000 0.851 194 R HN 1.770 nan 8.270 nan 0.000 0.432 195 A N -0.352 122.474 122.820 0.010 0.000 2.310 195 A HA 0.563 4.883 4.320 0.000 0.000 0.230 195 A C 1.642 179.232 177.584 0.010 0.000 1.294 195 A CA 1.079 53.122 52.037 0.010 0.000 0.898 195 A CB -0.529 18.480 19.000 0.016 0.000 0.917 195 A HN 1.388 nan 8.150 nan 0.000 0.491 196 L N -3.576 117.652 121.223 0.008 0.000 3.617 196 L HA 0.594 4.934 4.340 0.000 0.000 0.336 196 L C 1.872 178.744 176.870 0.003 0.000 1.141 196 L CA 1.356 56.200 54.840 0.006 0.000 1.225 196 L CB -1.271 40.794 42.059 0.009 0.000 1.725 196 L HN 0.490 nan 8.230 nan 0.000 0.621 197 E N 0.752 120.953 120.200 0.002 0.000 2.267 197 E HA 0.274 4.624 4.350 0.000 0.000 0.197 197 E C 1.498 178.096 176.600 -0.004 0.000 0.998 197 E CA 1.073 57.472 56.400 -0.001 0.000 0.830 197 E CB -0.877 28.821 29.700 -0.005 0.000 0.751 197 E HN 2.085 nan 8.360 nan 0.000 0.491 198 A N 0.274 123.092 122.820 -0.003 0.000 2.512 198 A HA 0.418 4.738 4.320 0.000 0.000 0.278 198 A C 0.936 178.518 177.584 -0.002 0.000 1.128 198 A CA 1.129 53.163 52.037 -0.004 0.000 0.818 198 A CB -1.357 17.642 19.000 -0.002 0.000 1.044 198 A HN 1.245 nan 8.150 nan 0.000 0.526 199 H N 0.378 119.446 119.070 -0.004 0.000 3.367 199 H HA 0.641 5.197 4.556 0.000 0.000 0.257 199 H C 0.580 175.906 175.328 -0.003 0.000 1.201 199 H CA 0.949 56.995 56.048 -0.003 0.000 1.102 199 H CB -0.400 29.361 29.762 -0.002 0.000 1.656 199 H HN 1.170 nan 8.280 nan 0.000 0.662 200 K N 0.854 121.252 120.400 -0.004 0.000 2.425 200 K HA 0.820 5.140 4.320 0.000 0.000 0.259 200 K C -2.815 173.783 176.600 -0.004 0.000 0.978 200 K CA -0.781 55.503 56.287 -0.005 0.000 0.883 200 K CB 0.184 32.680 32.500 -0.006 0.000 1.110 200 K HN 1.257 nan 8.250 nan 0.000 0.436 201 P HA 0.679 nan 4.420 nan 0.000 0.376 201 P C -0.355 176.944 177.300 -0.002 0.000 1.868 201 P CA 0.663 63.762 63.100 -0.002 0.000 1.498 201 P CB 0.857 32.556 31.700 -0.002 0.000 2.319 202 E N 0.358 120.557 120.200 -0.002 0.000 2.391 202 E HA 0.577 4.927 4.350 0.000 0.000 0.206 202 E C 0.959 177.558 176.600 -0.001 0.000 0.851 202 E CA 1.002 57.401 56.400 -0.001 0.000 1.059 202 E CB 0.975 30.674 29.700 -0.001 0.000 1.065 202 E HN 1.694 nan 8.360 nan 0.000 0.512 203 G N -1.122 107.677 108.800 -0.001 0.000 1.885 203 G HA2 0.659 4.619 3.960 0.000 0.000 0.309 203 G HA3 0.659 4.619 3.960 0.000 0.000 0.309 203 G C -0.152 174.747 174.900 -0.001 0.000 1.751 203 G CA 0.452 45.552 45.100 -0.001 0.000 0.949 203 G HN 1.075 nan 8.290 nan 0.000 0.564 204 A N 1.062 123.882 122.820 -0.000 0.000 1.708 204 A HA 1.028 5.348 4.320 0.000 0.000 0.168 204 A C 0.771 178.355 177.584 0.000 0.000 1.463 204 A CA 1.442 53.478 52.037 -0.000 0.000 2.387 204 A CB -0.434 18.565 19.000 -0.001 0.000 2.618 204 A HN 1.885 nan 8.150 nan 0.000 1.169 205 K N -1.113 119.287 120.400 0.001 0.000 1.785 205 K HA 0.625 4.945 4.320 0.000 0.000 0.302 205 K C 0.569 177.170 176.600 0.001 0.000 0.913 205 K CA 0.253 56.541 56.287 0.001 0.000 0.566 205 K CB -0.448 32.053 32.500 0.001 0.000 3.296 205 K HN 1.879 nan 8.250 nan 0.000 1.168 206 G N 1.504 110.305 108.800 0.002 0.000 3.628 206 G HA2 0.488 4.448 3.960 0.000 0.000 0.328 206 G HA3 0.488 4.448 3.960 0.000 0.000 0.328 206 G C 0.463 175.365 174.900 0.003 0.000 1.200 206 G CA 0.728 45.830 45.100 0.003 0.000 1.364 206 G HN 1.241 nan 8.290 nan 0.000 0.503 207 T N -0.464 114.091 114.554 0.002 0.000 2.758 207 T HA 0.490 4.840 4.350 0.000 0.000 0.249 207 T C 0.170 174.871 174.700 0.003 0.000 1.011 207 T CA 1.277 63.378 62.100 0.001 0.000 1.301 207 T CB -1.015 67.853 68.868 -0.000 0.000 0.992 207 T HN 1.163 nan 8.240 nan 0.000 0.549 208 F N -0.046 119.906 119.950 0.004 0.000 3.129 208 F HA 0.910 5.437 4.527 0.000 0.000 0.326 208 F C 0.554 176.359 175.800 0.007 0.000 1.202 208 F CA -1.048 56.956 58.000 0.006 0.000 0.929 208 F CB 0.355 39.359 39.000 0.006 0.000 1.473 208 F HN 2.029 nan 8.300 nan 0.000 0.512 209 L N -1.237 119.992 121.223 0.009 0.000 2.262 209 L HA 0.533 4.873 4.340 0.000 0.000 0.667 209 L C -0.641 176.238 176.870 0.016 0.000 1.023 209 L CA 0.775 55.621 54.840 0.011 0.000 1.375 209 L CB -2.614 39.451 42.059 0.011 0.000 2.104 209 L HN 3.085 nan 8.230 nan 0.000 0.981 210 R N 1.405 121.914 120.500 0.016 0.000 2.604 210 R HA 1.199 5.539 4.340 0.000 0.000 0.281 210 R C 0.241 176.552 176.300 0.019 0.000 1.020 210 R CA 0.442 56.556 56.100 0.022 0.000 0.899 210 R CB 1.056 31.366 30.300 0.018 0.000 1.205 210 R HN 2.914 nan 8.270 nan 0.000 0.450 211 S N 0.335 116.052 115.700 0.029 0.000 2.614 211 S HA 0.865 5.335 4.470 0.000 0.000 0.288 211 S C 0.102 174.718 174.600 0.027 0.000 1.137 211 S CA -0.050 58.159 58.200 0.016 0.000 0.992 211 S CB 0.864 64.068 63.200 0.006 0.000 1.026 211 S HN 2.089 nan 8.310 nan 0.000 0.486 212 V N 0.483 120.404 119.914 0.012 0.000 2.973 212 V HA 0.984 5.104 4.120 0.000 0.000 0.314 212 V C 0.445 176.539 176.094 -0.000 0.000 1.066 212 V CA 0.103 62.413 62.300 0.016 0.000 1.021 212 V CB 0.352 32.179 31.823 0.007 0.000 1.076 212 V HN 2.719 nan 8.190 nan 0.000 0.462 213 Y N -0.705 119.596 120.300 0.002 0.000 2.590 213 Y HA 0.488 5.038 4.550 0.000 0.000 0.326 213 Y C -0.361 175.525 175.900 -0.024 0.000 1.665 213 Y CA -0.921 57.170 58.100 -0.014 0.000 1.520 213 Y CB -1.627 36.820 38.460 -0.021 0.000 2.007 213 Y HN 2.842 nan 8.280 nan 0.000 0.368 214 V N -0.847 119.048 119.914 -0.031 0.000 3.253 214 V HA 1.147 5.267 4.120 0.000 0.000 0.300 214 V C 1.464 177.536 176.094 -0.037 0.000 1.398 214 V CA 0.519 62.792 62.300 -0.045 0.000 1.067 214 V CB 0.896 32.695 31.823 -0.040 0.000 1.102 214 V HN 3.310 nan 8.190 nan 0.000 0.455 215 T N -0.140 114.391 114.554 -0.039 0.000 3.549 215 T HA 0.425 4.775 4.350 0.000 0.000 0.398 215 T C 1.470 176.158 174.700 -0.020 0.000 0.766 215 T CA 3.830 65.913 62.100 -0.028 0.000 2.007 215 T CB -2.020 66.835 68.868 -0.022 0.000 1.727 215 T HN 3.328 nan 8.240 nan 0.000 0.693 216 T N -3.501 111.038 114.554 -0.024 0.000 3.910 216 T HA 0.780 5.130 4.350 0.000 0.000 0.256 216 T C 1.413 176.099 174.700 -0.024 0.000 0.657 216 T CA 1.626 63.714 62.100 -0.019 0.000 1.148 216 T CB -0.729 68.131 68.868 -0.014 0.000 0.781 216 T HN 2.621 nan 8.240 nan 0.000 0.377 217 T N -1.418 113.119 114.554 -0.029 0.000 2.671 217 T HA 0.924 5.274 4.350 0.000 0.000 0.287 217 T C -0.528 174.149 174.700 -0.037 0.000 1.630 217 T CA 1.010 63.090 62.100 -0.033 0.000 1.001 217 T CB -0.670 68.183 68.868 -0.025 0.000 1.970 217 T HN 2.288 nan 8.240 nan 0.000 0.437 218 M N 0.227 119.807 119.600 -0.034 0.000 2.325 218 M HA 0.817 5.297 4.480 0.000 0.000 0.285 218 M C -0.276 176.009 176.300 -0.026 0.000 1.119 218 M CA -0.040 55.241 55.300 -0.032 0.000 0.959 218 M CB 0.949 33.525 32.600 -0.040 0.000 1.737 218 M HN 2.227 nan 8.290 nan 0.000 0.486 219 G N 1.408 110.193 108.800 -0.025 0.000 2.537 219 G HA2 1.099 5.059 3.960 0.000 0.000 0.308 219 G HA3 1.099 5.059 3.960 0.000 0.000 0.308 219 G C -2.992 171.892 174.900 -0.026 0.000 1.237 219 G CA -0.805 44.277 45.100 -0.029 0.000 0.968 219 G HN 1.421 nan 8.290 nan 0.000 0.481 220 P HA 0.888 nan 4.420 nan 0.000 0.380 220 P C -0.874 176.410 177.300 -0.027 0.000 1.298 220 P CA 0.816 63.902 63.100 -0.023 0.000 1.472 220 P CB 2.088 nan 31.700 nan 0.000 2.954 221 S N -0.917 114.770 115.700 -0.021 0.000 2.790 221 S HA 0.993 5.463 4.470 0.000 0.000 0.292 221 S C 0.812 175.414 174.600 0.003 0.000 1.197 221 S CA 0.202 58.394 58.200 -0.015 0.000 0.851 221 S CB -0.135 63.044 63.200 -0.034 0.000 1.217 221 S HN 1.361 nan 8.310 nan 0.000 0.526 222 V N -0.857 119.067 119.914 0.016 0.000 4.096 222 V HA 0.641 4.761 4.120 0.000 0.000 0.290 222 V C 0.901 177.010 176.094 0.025 0.000 1.025 222 V CA 1.756 64.070 62.300 0.023 0.000 1.064 222 V CB -0.868 30.976 31.823 0.034 0.000 1.187 222 V HN 2.158 nan 8.190 nan 0.000 0.462 223 R N -1.455 119.061 120.500 0.026 0.000 2.907 223 R HA 1.064 5.404 4.340 0.000 0.000 0.266 223 R C -0.363 175.952 176.300 0.025 0.000 1.031 223 R CA 0.664 56.779 56.100 0.025 0.000 0.904 223 R CB 0.212 30.523 30.300 0.018 0.000 1.358 223 R HN 2.729 nan 8.270 nan 0.000 0.438 224 I N 0.000 120.583 120.570 0.021 0.000 2.984 224 I HA 0.000 4.170 4.170 0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494