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 2zo7_1_A DATA FIRST_RESID -1 DATA SEQUENCE PTMVSVIKPE MKMRYYMDGS VNGHEFTVEG EGTGRPYEGK QKITLDVTKG DATA SEQUENCE GPLPFAFDLL STVFXXXNRA LTKYPDDIPD YFKQCFPGGY SWERKFEFED DATA SEQUENCE GGLAIAKAEI SLKGNCFEHK STIEGTFPDS SPIMQNKTLG WEPSTEKMTV DATA SEQUENCE RDGSMKGDDA SYLKLVGGGN HKCYFTTTYT AKKKIPNLPG SHFIGHRISS DATA SEQUENCE VVEGTKIKVM EDAIAHLYPF NG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.353 177.300 0.088 0.000 1.155 -1 P CA 0.000 63.156 63.100 0.094 0.000 0.800 -1 P CB 0.000 31.798 31.700 0.163 0.000 0.726 0 T N 1.080 115.692 114.554 0.096 0.000 2.902 0 T HA 0.431 4.785 4.350 0.007 0.000 0.301 0 T C 0.356 175.164 174.700 0.180 0.000 1.012 0 T CA 0.448 62.595 62.100 0.077 0.000 1.151 0 T CB -0.350 68.521 68.868 0.004 0.000 0.946 0 T HN 0.186 nan 8.240 nan 0.000 0.542 1 M N 3.135 122.823 119.600 0.146 0.000 2.393 1 M HA 0.547 5.031 4.480 0.007 0.000 0.299 1 M C -1.206 175.198 176.300 0.172 0.000 1.103 1 M CA -0.922 54.504 55.300 0.210 0.000 0.910 1 M CB 2.530 35.157 32.600 0.045 0.000 1.659 1 M HN 0.232 nan 8.290 nan 0.000 0.445 2 V N 1.148 121.208 119.914 0.244 0.000 2.638 2 V HA 0.241 4.365 4.120 0.007 0.000 0.306 2 V C 0.691 176.883 176.094 0.162 0.000 1.052 2 V CA -0.411 61.988 62.300 0.164 0.000 0.885 2 V CB 1.922 33.843 31.823 0.162 0.000 0.999 2 V HN 1.068 nan 8.190 nan 0.000 0.424 3 S N 3.870 119.632 115.700 0.103 0.000 2.400 3 S HA -0.138 4.336 4.470 0.007 0.000 0.232 3 S C 1.567 176.211 174.600 0.073 0.000 1.025 3 S CA 1.896 60.144 58.200 0.080 0.000 0.993 3 S CB -0.332 62.898 63.200 0.050 0.000 0.808 3 S HN 1.278 nan 8.310 nan 0.000 0.478 4 V N -1.289 118.668 119.914 0.072 0.000 3.461 4 V HA 0.410 4.534 4.120 0.007 0.000 0.267 4 V C 0.612 176.694 176.094 -0.021 0.000 1.186 4 V CA -0.147 62.168 62.300 0.026 0.000 1.154 4 V CB -0.872 30.974 31.823 0.038 0.000 0.802 4 V HN 0.399 nan 8.190 nan 0.000 0.474 5 I N 2.664 123.264 120.570 0.050 0.000 2.287 5 I HA 0.431 4.605 4.170 0.007 0.000 0.290 5 I C 0.365 176.569 176.117 0.145 0.000 1.069 5 I CA -0.238 61.070 61.300 0.013 0.000 1.237 5 I CB 0.500 38.501 38.000 0.002 0.000 1.418 5 I HN 0.370 nan 8.210 nan 0.000 0.481 6 K N 7.996 128.442 120.400 0.078 0.000 2.090 6 K HA 0.361 4.685 4.320 0.007 0.000 0.249 6 K C -1.365 175.374 176.600 0.231 0.000 0.995 6 K CA -1.467 54.912 56.287 0.154 0.000 0.914 6 K CB 0.920 33.450 32.500 0.051 0.000 1.057 6 K HN 0.223 nan 8.250 nan 0.000 0.462 7 P HA -0.150 nan 4.420 nan 0.000 0.220 7 P C -0.602 176.797 177.300 0.166 0.000 1.148 7 P CA 1.432 64.691 63.100 0.264 0.000 0.803 7 P CB 0.353 32.150 31.700 0.161 0.000 0.782 8 E N -0.337 119.929 120.200 0.110 0.000 2.224 8 E HA 0.545 4.899 4.350 0.007 0.000 0.265 8 E C -0.352 176.280 176.600 0.054 0.000 0.878 8 E CA -0.443 56.007 56.400 0.083 0.000 0.759 8 E CB 1.943 31.682 29.700 0.065 0.000 1.164 8 E HN -0.007 nan 8.360 nan 0.000 0.414 9 M N 1.600 121.238 119.600 0.063 0.000 2.631 9 M HA 0.466 4.950 4.480 0.007 0.000 0.288 9 M C -0.706 175.631 176.300 0.063 0.000 1.260 9 M CA -0.846 54.465 55.300 0.018 0.000 0.842 9 M CB 2.541 35.120 32.600 -0.035 0.000 1.743 9 M HN 0.148 nan 8.290 nan 0.000 0.461 10 K N 0.921 121.336 120.400 0.024 0.000 2.185 10 K HA 0.856 5.180 4.320 0.007 0.000 0.240 10 K C -1.402 175.259 176.600 0.100 0.000 0.983 10 K CA -0.750 55.576 56.287 0.064 0.000 0.873 10 K CB 1.882 34.400 32.500 0.030 0.000 1.118 10 K HN 0.468 nan 8.250 nan 0.000 0.441 11 M N 0.795 120.460 119.600 0.108 0.000 2.484 11 M HA 0.423 4.908 4.480 0.007 0.000 0.289 11 M C -1.085 175.170 176.300 -0.075 0.000 1.206 11 M CA -0.549 54.767 55.300 0.027 0.000 0.892 11 M CB 2.385 35.016 32.600 0.051 0.000 1.712 11 M HN 0.274 nan 8.290 nan 0.000 0.462 12 R N 0.747 121.102 120.500 -0.241 0.000 2.628 12 R HA 0.773 5.117 4.340 0.007 0.000 0.288 12 R C -2.107 174.018 176.300 -0.292 0.000 0.980 12 R CA -0.658 55.374 56.100 -0.113 0.000 0.891 12 R CB 1.410 31.717 30.300 0.012 0.000 1.188 12 R HN 0.656 nan 8.270 nan 0.000 0.450 13 Y N 2.162 122.593 120.300 0.218 0.000 2.462 13 Y HA 0.487 5.040 4.550 0.006 0.000 0.346 13 Y C -1.131 174.981 175.900 0.353 0.000 0.976 13 Y CA -0.842 57.443 58.100 0.309 0.000 1.044 13 Y CB 2.209 40.843 38.460 0.289 0.000 1.230 13 Y HN 0.521 nan 8.280 nan 0.000 0.455 14 Y N 4.330 124.887 120.300 0.428 0.000 2.361 14 Y HA 0.609 5.163 4.550 0.007 0.000 0.328 14 Y C -1.398 174.684 175.900 0.304 0.000 1.044 14 Y CA -1.163 57.121 58.100 0.306 0.000 1.085 14 Y CB 1.582 40.146 38.460 0.172 0.000 1.194 14 Y HN 0.729 nan 8.280 nan 0.000 0.438 15 M N 5.984 125.441 119.600 -0.238 0.000 2.393 15 M HA 0.473 4.957 4.480 0.007 0.000 0.299 15 M C -2.220 173.876 176.300 -0.340 0.000 1.103 15 M CA -0.394 54.841 55.300 -0.109 0.000 0.910 15 M CB 1.630 34.296 32.600 0.110 0.000 1.659 15 M HN 0.660 nan 8.290 nan 0.000 0.445 16 D N 2.722 122.992 120.400 -0.216 0.000 2.498 16 D HA 0.810 5.454 4.640 0.007 0.000 0.247 16 D C -0.701 175.340 176.300 -0.432 0.000 1.070 16 D CA 0.152 53.981 54.000 -0.284 0.000 0.842 16 D CB 2.351 43.112 40.800 -0.064 0.000 1.361 16 D HN 0.887 nan 8.370 nan 0.000 0.484 17 G N -0.531 107.751 108.800 -0.862 0.000 2.684 17 G HA2 0.523 4.487 3.960 0.007 0.000 0.290 17 G HA3 0.523 4.487 3.960 0.007 0.000 0.290 17 G C -1.522 172.953 174.900 -0.708 0.000 1.425 17 G CA -0.546 44.041 45.100 -0.855 0.000 0.822 17 G HN 0.282 nan 8.290 nan 0.000 0.482 18 S N -0.962 114.647 115.700 -0.151 0.000 2.668 18 S HA 0.594 5.068 4.470 0.007 0.000 0.277 18 S C -1.321 173.384 174.600 0.176 0.000 1.170 18 S CA -0.454 57.791 58.200 0.075 0.000 0.994 18 S CB 1.455 64.656 63.200 0.000 0.000 1.051 18 S HN 0.889 nan 8.310 nan 0.000 0.484 19 V N 5.515 125.584 119.914 0.258 0.000 2.443 19 V HA 0.493 4.617 4.120 0.007 0.000 0.293 19 V C -0.159 176.024 176.094 0.149 0.000 1.021 19 V CA -0.825 61.529 62.300 0.091 0.000 0.848 19 V CB 1.230 32.849 31.823 -0.341 0.000 0.998 19 V HN 1.024 nan 8.190 nan 0.000 0.424 20 N N 4.053 122.832 118.700 0.131 0.000 2.727 20 N HA -0.211 4.533 4.740 0.007 0.000 0.249 20 N C 1.200 176.789 175.510 0.132 0.000 1.048 20 N CA 1.840 54.964 53.050 0.122 0.000 0.714 20 N CB -1.052 37.507 38.487 0.120 0.000 0.959 20 N HN 1.495 nan 8.380 nan 0.000 0.544 21 G N -1.473 107.402 108.800 0.126 0.000 2.205 21 G HA2 -0.384 3.580 3.960 0.007 0.000 0.261 21 G HA3 -0.384 3.580 3.960 0.007 0.000 0.261 21 G C -0.078 174.924 174.900 0.169 0.000 0.980 21 G CA 0.678 45.849 45.100 0.119 0.000 0.632 21 G HN 0.878 nan 8.290 nan 0.000 0.533 22 H N 2.049 121.207 119.070 0.148 0.000 2.846 22 H HA 0.584 5.143 4.556 0.006 0.000 0.278 22 H C 0.444 175.956 175.328 0.307 0.000 1.117 22 H CA -0.123 56.049 56.048 0.206 0.000 1.406 22 H CB 0.257 30.162 29.762 0.238 0.000 1.445 22 H HN 0.475 nan 8.280 nan 0.000 0.469 23 E N 4.888 124.996 120.200 -0.153 0.000 2.343 23 E HA 0.302 4.656 4.350 0.007 0.000 0.269 23 E C -0.781 175.747 176.600 -0.120 0.000 1.047 23 E CA -0.438 55.891 56.400 -0.118 0.000 0.874 23 E CB 1.167 30.799 29.700 -0.113 0.000 1.033 23 E HN 0.541 nan 8.360 nan 0.000 0.409 24 F N -1.734 118.161 119.950 -0.091 0.000 2.711 24 F HA 0.611 5.141 4.527 0.005 0.000 0.313 24 F C -1.047 174.760 175.800 0.010 0.000 1.141 24 F CA -0.932 57.050 58.000 -0.029 0.000 0.941 24 F CB 1.461 40.518 39.000 0.095 0.000 1.349 24 F HN 0.102 nan 8.300 nan 0.000 0.464 25 T N 1.618 116.249 114.554 0.129 0.000 2.916 25 T HA 0.687 5.042 4.350 0.007 0.000 0.298 25 T C -1.486 173.282 174.700 0.114 0.000 1.031 25 T CA -0.660 61.426 62.100 -0.023 0.000 0.993 25 T CB 1.937 70.766 68.868 -0.065 0.000 1.045 25 T HN 0.650 nan 8.240 nan 0.000 0.454 26 V N 2.830 122.786 119.914 0.071 0.000 2.656 26 V HA 0.632 4.757 4.120 0.007 0.000 0.307 26 V C -0.522 175.601 176.094 0.048 0.000 1.051 26 V CA -0.865 61.532 62.300 0.162 0.000 0.893 26 V CB 2.126 34.212 31.823 0.439 0.000 0.999 26 V HN 0.899 nan 8.190 nan 0.000 0.426 27 E N 1.520 121.747 120.200 0.045 0.000 2.367 27 E HA 0.834 5.188 4.350 0.007 0.000 0.273 27 E C -0.149 176.494 176.600 0.070 0.000 0.903 27 E CA -0.613 55.850 56.400 0.106 0.000 0.764 27 E CB 2.909 32.698 29.700 0.147 0.000 1.252 27 E HN 0.971 nan 8.360 nan 0.000 0.446 28 G N 0.909 109.805 108.800 0.160 0.000 2.427 28 G HA2 0.441 4.406 3.960 0.007 0.000 0.306 28 G HA3 0.441 4.406 3.960 0.007 0.000 0.306 28 G C -1.690 173.379 174.900 0.282 0.000 1.280 28 G CA -0.676 44.496 45.100 0.121 0.000 0.837 28 G HN 0.586 nan 8.290 nan 0.000 0.482 29 E N -1.689 118.660 120.200 0.248 0.000 2.449 29 E HA 0.754 5.108 4.350 0.007 0.000 0.278 29 E C -0.291 176.485 176.600 0.293 0.000 0.992 29 E CA -0.806 55.772 56.400 0.297 0.000 0.807 29 E CB 1.957 31.750 29.700 0.153 0.000 1.350 29 E HN 1.572 nan 8.360 nan 0.000 0.462 30 G N -0.198 108.781 108.800 0.299 0.000 2.606 30 G HA2 0.613 4.577 3.960 0.007 0.000 0.300 30 G HA3 0.613 4.577 3.960 0.007 0.000 0.300 30 G C -1.318 173.692 174.900 0.183 0.000 1.360 30 G CA -0.233 45.011 45.100 0.240 0.000 0.783 30 G HN 0.798 nan 8.290 nan 0.000 0.484 31 T N -2.640 112.005 114.554 0.153 0.000 2.916 31 T HA 0.807 5.161 4.350 0.007 0.000 0.298 31 T C -0.059 174.724 174.700 0.138 0.000 1.031 31 T CA -0.061 62.117 62.100 0.129 0.000 0.993 31 T CB 1.946 70.869 68.868 0.091 0.000 1.045 31 T HN 1.694 nan 8.240 nan 0.000 0.454 32 G N 1.162 110.051 108.800 0.148 0.000 2.642 32 G HA2 0.661 4.625 3.960 0.007 0.000 0.293 32 G HA3 0.661 4.625 3.960 0.007 0.000 0.293 32 G C -1.238 173.740 174.900 0.130 0.000 1.341 32 G CA -1.224 43.964 45.100 0.146 0.000 0.916 32 G HN 0.755 nan 8.290 nan 0.000 0.474 33 R N 1.964 122.534 120.500 0.117 0.000 2.402 33 R HA 0.252 4.596 4.340 0.007 0.000 0.290 33 R C -2.005 174.358 176.300 0.104 0.000 1.321 33 R CA -1.512 54.660 56.100 0.119 0.000 1.283 33 R CB 2.275 32.643 30.300 0.112 0.000 1.111 33 R HN 0.267 nan 8.270 nan 0.000 0.578 34 P HA -0.212 nan 4.420 nan 0.000 0.216 34 P C 0.394 177.633 177.300 -0.102 0.000 1.157 34 P CA 1.511 64.576 63.100 -0.059 0.000 0.880 34 P CB 0.114 31.701 31.700 -0.188 0.000 0.791 35 Y N -0.645 119.726 120.300 0.119 0.000 2.516 35 Y HA -0.004 4.550 4.550 0.007 0.000 0.291 35 Y C 2.014 177.969 175.900 0.093 0.000 1.131 35 Y CA 0.783 58.949 58.100 0.110 0.000 1.281 35 Y CB -0.726 37.787 38.460 0.089 0.000 1.013 35 Y HN 0.096 nan 8.280 nan 0.000 0.554 36 E N -0.812 119.506 120.200 0.198 0.000 2.447 36 E HA 0.145 4.499 4.350 0.007 0.000 0.195 36 E C 1.367 178.024 176.600 0.095 0.000 1.028 36 E CA 0.418 56.898 56.400 0.133 0.000 0.876 36 E CB 0.184 29.951 29.700 0.111 0.000 0.885 36 E HN 0.423 nan 8.360 nan 0.000 0.500 37 G N 2.471 111.326 108.800 0.091 0.000 2.246 37 G HA2 -0.307 3.657 3.960 0.007 0.000 0.273 37 G HA3 -0.307 3.657 3.960 0.007 0.000 0.273 37 G C -0.216 174.722 174.900 0.064 0.000 1.055 37 G CA 0.585 45.724 45.100 0.065 0.000 0.851 37 G HN 0.131 nan 8.290 nan 0.000 0.500 38 K N -0.279 120.167 120.400 0.075 0.000 2.375 38 K HA 0.701 5.025 4.320 0.007 0.000 0.249 38 K C 0.040 176.693 176.600 0.089 0.000 0.942 38 K CA -0.790 55.544 56.287 0.077 0.000 0.806 38 K CB 1.889 34.432 32.500 0.072 0.000 1.227 38 K HN 0.555 nan 8.250 nan 0.000 0.430 39 Q N 0.996 120.851 119.800 0.091 0.000 2.426 39 Q HA 0.452 4.796 4.340 0.007 0.000 0.278 39 Q C -1.678 174.377 176.000 0.092 0.000 1.007 39 Q CA -1.213 54.653 55.803 0.106 0.000 0.850 39 Q CB 2.064 30.878 28.738 0.128 0.000 1.427 39 Q HN 0.334 nan 8.270 nan 0.000 0.391 40 K N 2.086 122.541 120.400 0.092 0.000 2.397 40 K HA 0.672 4.996 4.320 0.007 0.000 0.253 40 K C -1.160 175.479 176.600 0.065 0.000 0.932 40 K CA -0.500 55.826 56.287 0.064 0.000 0.795 40 K CB 2.005 34.536 32.500 0.052 0.000 1.159 40 K HN 0.538 nan 8.250 nan 0.000 0.424 41 I N 1.514 122.090 120.570 0.011 0.000 2.647 41 I HA 0.319 4.493 4.170 0.007 0.000 0.295 41 I C -0.425 175.631 176.117 -0.103 0.000 1.078 41 I CA -0.872 60.399 61.300 -0.047 0.000 1.048 41 I CB 2.532 40.409 38.000 -0.204 0.000 1.239 41 I HN 0.615 nan 8.210 nan 0.000 0.421 42 T N 4.154 118.648 114.554 -0.099 0.000 2.841 42 T HA 0.819 5.173 4.350 0.007 0.000 0.285 42 T C -0.761 173.839 174.700 -0.167 0.000 0.991 42 T CA -0.696 61.330 62.100 -0.123 0.000 0.966 42 T CB 1.379 70.210 68.868 -0.060 0.000 0.962 42 T HN 0.360 nan 8.240 nan 0.000 0.438 43 L N 1.869 122.947 121.223 -0.241 0.000 2.333 43 L HA 0.718 5.062 4.340 0.007 0.000 0.263 43 L C -0.738 176.022 176.870 -0.183 0.000 1.014 43 L CA -1.079 53.606 54.840 -0.259 0.000 0.820 43 L CB 2.275 44.056 42.059 -0.463 0.000 1.352 43 L HN 0.656 nan 8.230 nan 0.000 0.421 44 D N 0.741 121.073 120.400 -0.113 0.000 2.787 44 D HA 0.316 4.960 4.640 0.007 0.000 0.246 44 D C -1.023 175.267 176.300 -0.018 0.000 1.150 44 D CA -0.285 53.676 54.000 -0.065 0.000 0.864 44 D CB 3.284 44.068 40.800 -0.027 0.000 1.481 44 D HN 0.044 nan 8.370 nan 0.000 0.509 45 V N 2.364 122.273 119.914 -0.009 0.000 2.405 45 V HA 0.089 4.214 4.120 0.007 0.000 0.264 45 V C 1.689 177.814 176.094 0.052 0.000 1.048 45 V CA 0.089 62.420 62.300 0.052 0.000 0.966 45 V CB 0.618 32.461 31.823 0.032 0.000 1.015 45 V HN 0.705 nan 8.190 nan 0.000 0.477 46 T N 1.100 115.696 114.554 0.070 0.000 3.065 46 T HA 0.191 4.546 4.350 0.007 0.000 0.252 46 T C 0.427 175.170 174.700 0.071 0.000 1.099 46 T CA 0.050 62.188 62.100 0.064 0.000 1.063 46 T CB 0.199 69.110 68.868 0.071 0.000 0.948 46 T HN 0.533 nan 8.240 nan 0.000 0.506 47 K N -0.371 120.084 120.400 0.092 0.000 2.543 47 K HA 0.476 4.800 4.320 0.007 0.000 0.255 47 K C 0.294 176.974 176.600 0.134 0.000 0.934 47 K CA -0.095 56.245 56.287 0.087 0.000 0.810 47 K CB 1.202 33.739 32.500 0.063 0.000 1.315 47 K HN 0.174 nan 8.250 nan 0.000 0.433 48 G N 1.516 110.383 108.800 0.113 0.000 2.143 48 G HA2 -0.204 3.760 3.960 0.007 0.000 0.248 48 G HA3 -0.204 3.760 3.960 0.007 0.000 0.248 48 G C 0.183 175.242 174.900 0.264 0.000 0.991 48 G CA 0.072 45.276 45.100 0.174 0.000 0.689 48 G HN 0.875 nan 8.290 nan 0.000 0.522 49 G N -0.337 108.541 108.800 0.129 0.000 2.434 49 G HA2 0.711 4.675 3.960 0.007 0.000 0.330 49 G HA3 0.711 4.675 3.960 0.007 0.000 0.330 49 G C -1.801 173.107 174.900 0.013 0.000 1.155 49 G CA -0.980 44.146 45.100 0.044 0.000 0.917 49 G HN 0.225 nan 8.290 nan 0.000 0.493 50 P HA 0.234 nan 4.420 nan 0.000 0.271 50 P C -0.019 177.180 177.300 -0.167 0.000 1.218 50 P CA -0.427 62.613 63.100 -0.101 0.000 0.780 50 P CB 0.749 32.382 31.700 -0.111 0.000 0.901 51 L N 4.917 125.973 121.223 -0.278 0.000 2.540 51 L HA 0.060 4.404 4.340 0.007 0.000 0.276 51 L C -0.870 175.656 176.870 -0.574 0.000 1.212 51 L CA -0.912 53.592 54.840 -0.561 0.000 0.893 51 L CB 0.072 41.562 42.059 -0.948 0.000 1.138 51 L HN 0.418 nan 8.230 nan 0.000 0.491 52 P HA -0.034 nan 4.420 nan 0.000 0.245 52 P C -0.244 176.878 177.300 -0.296 0.000 1.206 52 P CA 0.593 63.462 63.100 -0.385 0.000 0.781 52 P CB 0.081 31.553 31.700 -0.380 0.000 0.994 53 F N -0.931 118.857 119.950 -0.269 0.000 2.594 53 F HA 0.813 5.344 4.527 0.007 0.000 0.335 53 F C -0.060 175.591 175.800 -0.250 0.000 1.058 53 F CA -2.440 55.381 58.000 -0.299 0.000 0.981 53 F CB 0.058 38.831 39.000 -0.378 0.000 1.289 53 F HN -0.205 nan 8.300 nan 0.000 0.490 54 A N 1.207 124.018 122.820 -0.016 0.000 2.520 54 A HA 0.156 4.480 4.320 0.007 0.000 0.245 54 A C 0.464 178.088 177.584 0.067 0.000 1.072 54 A CA -0.272 51.738 52.037 -0.046 0.000 0.761 54 A CB -0.691 18.229 19.000 -0.134 0.000 1.004 54 A HN 0.918 nan 8.150 nan 0.000 0.499 55 F N 1.658 121.566 119.950 -0.070 0.000 2.365 55 F HA -0.117 4.415 4.527 0.008 0.000 0.300 55 F C 1.408 177.284 175.800 0.126 0.000 1.090 55 F CA 1.829 59.838 58.000 0.015 0.000 1.408 55 F CB 0.090 39.074 39.000 -0.027 0.000 1.060 55 F HN 0.698 nan 8.300 nan 0.000 0.534 56 D N 0.447 120.878 120.400 0.050 0.000 2.221 56 D HA -0.202 4.443 4.640 0.007 0.000 0.204 56 D C 2.271 178.714 176.300 0.237 0.000 0.982 56 D CA 1.047 55.080 54.000 0.055 0.000 0.857 56 D CB -0.391 40.199 40.800 -0.350 0.000 0.934 56 D HN 0.355 nan 8.370 nan 0.000 0.475 57 L N 0.208 121.470 121.223 0.065 0.000 2.191 57 L HA -0.087 4.257 4.340 0.007 0.000 0.212 57 L C 1.869 178.673 176.870 -0.110 0.000 1.103 57 L CA 1.391 56.253 54.840 0.036 0.000 0.769 57 L CB -0.121 41.850 42.059 -0.147 0.000 0.908 57 L HN 0.005 nan 8.230 nan 0.000 0.438 58 L N -1.687 119.401 121.223 -0.226 0.000 2.515 58 L HA 0.099 4.443 4.340 0.007 0.000 0.223 58 L C 2.472 179.207 176.870 -0.226 0.000 1.079 58 L CA 0.691 55.354 54.840 -0.296 0.000 0.857 58 L CB -0.583 41.266 42.059 -0.351 0.000 1.050 58 L HN 0.315 nan 8.230 nan 0.000 0.476 59 S N 0.060 115.626 115.700 -0.224 0.000 2.365 59 S HA -0.248 4.226 4.470 0.007 0.000 0.225 59 S C 2.030 176.765 174.600 0.226 0.000 1.039 59 S CA 1.992 60.295 58.200 0.172 0.000 1.033 59 S CB -1.146 62.295 63.200 0.402 0.000 0.887 59 S HN 0.560 nan 8.310 nan 0.000 0.447 60 T N -0.792 113.851 114.554 0.148 0.000 3.118 60 T HA 0.176 4.531 4.350 0.007 0.000 0.260 60 T C 1.589 176.330 174.700 0.069 0.000 1.139 60 T CA 0.688 62.804 62.100 0.026 0.000 1.085 60 T CB -0.492 68.258 68.868 -0.196 0.000 0.934 60 T HN 0.264 nan 8.240 nan 0.000 0.518 61 V N 0.004 119.993 119.914 0.126 0.000 2.407 61 V HA 0.196 4.320 4.120 0.007 0.000 0.245 61 V C 1.273 177.495 176.094 0.213 0.000 1.041 61 V CA 0.602 63.063 62.300 0.269 0.000 1.040 61 V CB -0.706 31.138 31.823 0.036 0.000 0.671 61 V HN 0.372 nan 8.190 nan 0.000 0.455 67 R N 1.406 121.869 120.500 -0.061 0.000 2.341 67 R HA 0.060 4.404 4.340 0.007 0.000 0.213 67 R C 1.345 177.449 176.300 -0.326 0.000 1.082 67 R CA 0.933 56.696 56.100 -0.563 0.000 1.017 67 R CB -0.259 28.930 30.300 -1.852 0.000 0.860 67 R HN 0.591 nan 8.270 nan 0.000 0.473 68 A N 0.602 123.417 122.820 -0.008 0.000 2.121 68 A HA -0.016 4.308 4.320 0.007 0.000 0.218 68 A C 1.323 178.916 177.584 0.015 0.000 1.154 68 A CA 0.541 52.643 52.037 0.108 0.000 0.679 68 A CB -0.081 19.018 19.000 0.164 0.000 0.795 68 A HN 0.179 nan 8.150 nan 0.000 0.458 69 L N 1.611 122.813 121.223 -0.034 0.000 2.598 69 L HA 0.253 4.597 4.340 0.007 0.000 0.241 69 L C -0.712 176.174 176.870 0.027 0.000 1.244 69 L CA -0.203 54.640 54.840 0.005 0.000 1.198 69 L CB -0.076 41.992 42.059 0.015 0.000 1.448 69 L HN 0.029 nan 8.230 nan 0.000 0.406 70 T N -0.241 114.354 114.554 0.068 0.000 2.916 70 T HA 0.206 4.561 4.350 0.007 0.000 0.298 70 T C -0.418 174.375 174.700 0.156 0.000 1.031 70 T CA -0.754 61.396 62.100 0.084 0.000 0.993 70 T CB 2.554 71.496 68.868 0.123 0.000 1.045 70 T HN 0.198 nan 8.240 nan 0.000 0.454 71 K N 2.894 123.340 120.400 0.077 0.000 2.316 71 K HA 0.293 4.618 4.320 0.007 0.000 0.289 71 K C -1.302 175.337 176.600 0.065 0.000 1.070 71 K CA -0.261 56.096 56.287 0.115 0.000 0.928 71 K CB 0.298 32.842 32.500 0.072 0.000 1.039 71 K HN 0.536 nan 8.250 nan 0.000 0.480 72 Y N 5.304 125.658 120.300 0.090 0.000 2.387 72 Y HA 0.319 4.875 4.550 0.011 0.000 0.336 72 Y C -1.757 174.182 175.900 0.064 0.000 1.067 72 Y CA -2.003 56.135 58.100 0.064 0.000 1.114 72 Y CB 1.357 39.851 38.460 0.057 0.000 1.208 72 Y HN 0.638 nan 8.280 nan 0.000 0.458 73 P HA 0.094 nan 4.420 nan 0.000 0.276 73 P C -0.374 176.996 177.300 0.117 0.000 1.261 73 P CA -0.221 62.940 63.100 0.101 0.000 0.800 73 P CB 1.371 33.109 31.700 0.064 0.000 1.066 74 D N -0.037 120.412 120.400 0.082 0.000 2.219 74 D HA -0.134 4.510 4.640 0.007 0.000 0.205 74 D C 1.146 177.479 176.300 0.055 0.000 0.970 74 D CA 1.282 55.322 54.000 0.067 0.000 0.851 74 D CB -0.329 40.499 40.800 0.047 0.000 0.943 74 D HN 0.546 nan 8.370 nan 0.000 0.488 75 D N 0.044 120.475 120.400 0.052 0.000 2.339 75 D HA -0.030 4.615 4.640 0.007 0.000 0.217 75 D C 0.477 176.792 176.300 0.025 0.000 1.050 75 D CA -0.042 53.979 54.000 0.036 0.000 0.856 75 D CB 0.275 41.096 40.800 0.035 0.000 0.922 75 D HN 0.209 nan 8.370 nan 0.000 0.518 76 I N 0.996 121.591 120.570 0.043 0.000 2.439 76 I HA 0.258 4.432 4.170 0.007 0.000 0.285 76 I C -2.608 173.530 176.117 0.035 0.000 1.021 76 I CA -2.389 58.918 61.300 0.012 0.000 1.091 76 I CB 2.328 40.295 38.000 -0.055 0.000 1.242 76 I HN -0.412 nan 8.210 nan 0.000 0.439 77 P HA -0.043 nan 4.420 nan 0.000 0.265 77 P C -0.715 176.401 177.300 -0.307 0.000 1.193 77 P CA 0.043 63.077 63.100 -0.110 0.000 0.765 77 P CB 0.512 32.164 31.700 -0.079 0.000 0.823 78 D N 2.373 122.512 120.400 -0.434 0.000 2.456 78 D HA 0.015 4.659 4.640 0.007 0.000 0.219 78 D C 0.636 176.658 176.300 -0.463 0.000 1.126 78 D CA -0.368 53.132 54.000 -0.833 0.000 0.890 78 D CB -0.039 40.424 40.800 -0.562 0.000 1.025 78 D HN 0.331 nan 8.370 nan 0.000 0.511 79 Y N 4.160 124.067 120.300 -0.656 0.000 2.181 79 Y HA -0.212 4.346 4.550 0.014 0.000 0.288 79 Y C 1.244 176.754 175.900 -0.650 0.000 1.146 79 Y CA 1.707 59.415 58.100 -0.654 0.000 1.164 79 Y CB -0.189 37.741 38.460 -0.884 0.000 0.982 79 Y HN 0.352 nan 8.280 nan 0.000 0.515 80 F N 0.236 120.144 119.950 -0.070 0.000 2.146 80 F HA -0.122 4.406 4.527 0.001 0.000 0.298 80 F C 2.302 178.073 175.800 -0.049 0.000 1.096 80 F CA 1.557 59.467 58.000 -0.149 0.000 1.275 80 F CB -0.463 38.453 39.000 -0.139 0.000 1.008 80 F HN -0.151 nan 8.300 nan 0.000 0.480 81 K N 0.161 120.634 120.400 0.122 0.000 2.148 81 K HA -0.145 4.179 4.320 0.007 0.000 0.204 81 K C 1.848 178.535 176.600 0.145 0.000 1.050 81 K CA 1.015 57.419 56.287 0.196 0.000 0.942 81 K CB -0.286 32.262 32.500 0.079 0.000 0.724 81 K HN 0.378 nan 8.250 nan 0.000 0.446 82 Q N -0.172 119.586 119.800 -0.069 0.000 2.437 82 Q HA -0.099 4.245 4.340 0.007 0.000 0.210 82 Q C 1.710 177.576 176.000 -0.223 0.000 0.972 82 Q CA 0.553 56.268 55.803 -0.147 0.000 0.903 82 Q CB -0.082 28.497 28.738 -0.266 0.000 0.967 82 Q HN 0.335 nan 8.270 nan 0.000 0.486 83 C N 0.116 119.239 119.300 -0.296 0.000 2.491 83 C HA 0.029 4.493 4.460 0.007 0.000 0.277 83 C C 0.361 174.959 174.990 -0.653 0.000 1.455 83 C CA 0.062 58.777 59.018 -0.506 0.000 1.758 83 C CB -1.072 26.294 27.740 -0.623 0.000 1.745 83 C HN 0.201 nan 8.230 nan 0.000 0.558 84 F N 1.367 121.350 119.950 0.055 0.000 2.532 84 F HA 0.476 5.006 4.527 0.005 0.000 0.321 84 F C -1.934 173.888 175.800 0.037 0.000 1.089 84 F CA -2.727 55.326 58.000 0.087 0.000 0.926 84 F CB 0.626 39.716 39.000 0.150 0.000 1.168 84 F HN -0.173 nan 8.300 nan 0.000 0.459 85 P HA 0.459 nan 4.420 nan 0.000 0.276 85 P C 0.262 177.589 177.300 0.045 0.000 1.252 85 P CA 0.200 63.412 63.100 0.187 0.000 0.802 85 P CB 1.777 33.551 31.700 0.124 0.000 1.035 86 G N -0.853 107.971 108.800 0.040 0.000 3.638 86 G HA2 0.282 4.246 3.960 0.007 0.000 0.196 86 G HA3 0.282 4.246 3.960 0.007 0.000 0.196 86 G C 0.313 175.178 174.900 -0.060 0.000 1.315 86 G CA 0.656 45.734 45.100 -0.036 0.000 0.944 86 G HN 1.034 nan 8.290 nan 0.000 0.434 87 G N -0.961 107.680 108.800 -0.265 0.000 2.661 87 G HA2 0.533 4.497 3.960 0.007 0.000 0.685 87 G HA3 0.533 4.497 3.960 0.007 0.000 0.685 87 G C -0.464 174.381 174.900 -0.091 0.000 1.298 87 G CA 0.260 45.225 45.100 -0.225 0.000 0.855 87 G HN 2.299 nan 8.290 nan 0.000 0.560 88 Y N -2.135 118.096 120.300 -0.115 0.000 2.725 88 Y HA 0.861 5.414 4.550 0.005 0.000 0.333 88 Y C -0.045 175.913 175.900 0.096 0.000 1.242 88 Y CA -0.338 57.773 58.100 0.019 0.000 1.059 88 Y CB 1.077 39.601 38.460 0.106 0.000 1.306 88 Y HN 1.897 nan 8.280 nan 0.000 0.454 89 S N 0.892 116.649 115.700 0.095 0.000 2.627 89 S HA 0.837 5.312 4.470 0.007 0.000 0.283 89 S C -1.589 173.126 174.600 0.191 0.000 1.127 89 S CA -0.586 57.558 58.200 -0.094 0.000 0.863 89 S CB 2.253 65.397 63.200 -0.094 0.000 1.121 89 S HN 1.480 nan 8.310 nan 0.000 0.479 90 W N 0.259 121.531 121.300 -0.046 0.000 3.137 90 W HA 0.750 5.425 4.660 0.024 0.000 0.324 90 W C -1.773 174.656 176.519 -0.149 0.000 1.253 90 W CA -0.620 56.678 57.345 -0.079 0.000 1.183 90 W CB 1.176 30.583 29.460 -0.088 0.000 1.424 90 W HN 0.949 nan 8.180 nan 0.000 0.566 91 E N 2.285 122.645 120.200 0.268 0.000 2.263 91 E HA 0.461 4.815 4.350 0.007 0.000 0.268 91 E C -1.518 175.176 176.600 0.157 0.000 0.884 91 E CA -0.768 55.739 56.400 0.178 0.000 0.766 91 E CB 2.828 32.541 29.700 0.022 0.000 1.196 91 E HN 0.526 nan 8.360 nan 0.000 0.416 92 R N 3.951 124.573 120.500 0.203 0.000 2.480 92 R HA 0.337 4.682 4.340 0.007 0.000 0.306 92 R C -1.140 175.051 176.300 -0.182 0.000 0.958 92 R CA -0.743 55.261 56.100 -0.160 0.000 0.861 92 R CB 1.337 31.360 30.300 -0.462 0.000 1.171 92 R HN 0.407 nan 8.270 nan 0.000 0.445 93 K N 4.509 124.765 120.400 -0.241 0.000 2.185 93 K HA 0.271 4.595 4.320 0.007 0.000 0.269 93 K C -1.512 174.951 176.600 -0.228 0.000 0.987 93 K CA -0.398 55.828 56.287 -0.101 0.000 0.865 93 K CB 0.743 33.212 32.500 -0.051 0.000 1.090 93 K HN 0.396 nan 8.250 nan 0.000 0.450 94 F N 2.872 122.800 119.950 -0.037 0.000 2.402 94 F HA 0.270 4.806 4.527 0.016 0.000 0.355 94 F C -0.168 175.586 175.800 -0.077 0.000 1.123 94 F CA -0.634 57.316 58.000 -0.084 0.000 1.021 94 F CB 1.791 40.772 39.000 -0.032 0.000 1.160 94 F HN 0.449 nan 8.300 nan 0.000 0.451 95 E N 4.247 124.475 120.200 0.046 0.000 2.183 95 E HA 0.288 4.643 4.350 0.007 0.000 0.250 95 E C -1.042 175.569 176.600 0.019 0.000 0.901 95 E CA -0.569 55.890 56.400 0.099 0.000 0.741 95 E CB 1.090 30.884 29.700 0.156 0.000 1.182 95 E HN 0.359 nan 8.360 nan 0.000 0.425 96 F N 1.626 121.686 119.950 0.183 0.000 2.418 96 F HA 0.042 4.583 4.527 0.022 0.000 0.341 96 F C 2.005 177.812 175.800 0.012 0.000 1.120 96 F CA -0.213 57.876 58.000 0.147 0.000 1.232 96 F CB 0.739 39.950 39.000 0.352 0.000 1.175 96 F HN 0.498 nan 8.300 nan 0.000 0.569 97 E N -0.004 120.169 120.200 -0.045 0.000 2.265 97 E HA -0.226 4.128 4.350 0.007 0.000 0.196 97 E C 0.636 177.261 176.600 0.042 0.000 0.996 97 E CA 1.495 57.842 56.400 -0.087 0.000 0.832 97 E CB -0.419 29.124 29.700 -0.261 0.000 0.756 97 E HN 0.695 nan 8.360 nan 0.000 0.491 98 D N -0.391 120.102 120.400 0.155 0.000 2.342 98 D HA 0.111 4.755 4.640 0.007 0.000 0.221 98 D C 1.271 177.663 176.300 0.153 0.000 1.101 98 D CA 0.379 54.489 54.000 0.182 0.000 0.837 98 D CB 0.478 41.439 40.800 0.269 0.000 0.938 98 D HN 0.346 nan 8.370 nan 0.000 0.508 99 G N -0.595 108.295 108.800 0.150 0.000 2.194 99 G HA2 -0.180 3.784 3.960 0.007 0.000 0.236 99 G HA3 -0.180 3.784 3.960 0.007 0.000 0.236 99 G C 0.733 175.673 174.900 0.066 0.000 0.987 99 G CA -0.071 45.088 45.100 0.099 0.000 0.635 99 G HN 0.777 nan 8.290 nan 0.000 0.520 100 G N -0.277 108.587 108.800 0.107 0.000 2.484 100 G HA2 0.542 4.506 3.960 0.007 0.000 0.235 100 G HA3 0.542 4.506 3.960 0.007 0.000 0.235 100 G C -0.440 174.404 174.900 -0.094 0.000 1.282 100 G CA 0.808 45.781 45.100 -0.212 0.000 0.857 100 G HN 1.324 nan 8.290 nan 0.000 0.571 101 L N 1.444 122.404 121.223 -0.439 0.000 2.482 101 L HA 0.817 5.162 4.340 0.007 0.000 0.263 101 L C -0.319 176.464 176.870 -0.145 0.000 0.957 101 L CA -0.453 54.330 54.840 -0.095 0.000 0.836 101 L CB 2.004 44.029 42.059 -0.056 0.000 1.324 101 L HN 0.992 nan 8.230 nan 0.000 0.406 102 A N 5.023 127.927 122.820 0.140 0.000 2.539 102 A HA 0.896 5.221 4.320 0.007 0.000 0.296 102 A C -1.577 176.180 177.584 0.289 0.000 1.073 102 A CA -0.457 51.673 52.037 0.156 0.000 0.700 102 A CB 1.461 20.542 19.000 0.136 0.000 1.296 102 A HN 0.614 nan 8.150 nan 0.000 0.405 103 I N 1.048 121.738 120.570 0.200 0.000 2.499 103 I HA 0.599 4.773 4.170 0.007 0.000 0.288 103 I C 0.148 176.372 176.117 0.178 0.000 1.048 103 I CA -0.468 60.950 61.300 0.197 0.000 1.062 103 I CB 2.024 40.075 38.000 0.085 0.000 1.238 103 I HN 0.811 nan 8.210 nan 0.000 0.426 104 A N 6.534 129.510 122.820 0.261 0.000 2.355 104 A HA 0.882 5.206 4.320 0.007 0.000 0.324 104 A C -0.914 176.674 177.584 0.007 0.000 1.117 104 A CA -0.667 51.472 52.037 0.171 0.000 0.785 104 A CB 1.474 20.700 19.000 0.377 0.000 1.254 104 A HN 0.707 nan 8.150 nan 0.000 0.453 105 K N 0.225 120.479 120.400 -0.243 0.000 2.426 105 K HA 0.772 5.096 4.320 0.007 0.000 0.251 105 K C -0.942 175.195 176.600 -0.772 0.000 0.941 105 K CA -0.555 55.459 56.287 -0.456 0.000 0.808 105 K CB 2.693 35.039 32.500 -0.256 0.000 1.265 105 K HN 0.937 nan 8.250 nan 0.000 0.432 106 A N 2.005 124.131 122.820 -1.157 0.000 2.515 106 A HA 0.530 4.854 4.320 0.007 0.000 0.298 106 A C -1.536 175.534 177.584 -0.857 0.000 1.059 106 A CA -0.775 50.571 52.037 -1.152 0.000 0.698 106 A CB 1.350 19.298 19.000 -1.754 0.000 1.289 106 A HN 0.739 nan 8.150 nan 0.000 0.404 107 E N 1.000 120.836 120.200 -0.607 0.000 2.199 107 E HA 0.576 4.930 4.350 0.007 0.000 0.265 107 E C -1.431 174.953 176.600 -0.360 0.000 0.882 107 E CA -0.308 55.855 56.400 -0.395 0.000 0.759 107 E CB 2.287 31.852 29.700 -0.225 0.000 1.148 107 E HN 0.541 nan 8.360 nan 0.000 0.412 108 I N 2.620 123.012 120.570 -0.296 0.000 2.410 108 I HA 0.242 4.416 4.170 0.007 0.000 0.286 108 I C -0.142 176.114 176.117 0.231 0.000 1.009 108 I CA -0.424 60.840 61.300 -0.059 0.000 1.111 108 I CB 1.520 39.459 38.000 -0.102 0.000 1.262 108 I HN 0.468 nan 8.210 nan 0.000 0.443 109 S N 6.622 122.494 115.700 0.288 0.000 2.715 109 S HA 0.801 5.275 4.470 0.007 0.000 0.307 109 S C -0.841 173.991 174.600 0.387 0.000 1.119 109 S CA -0.889 57.526 58.200 0.360 0.000 0.937 109 S CB 2.470 65.772 63.200 0.171 0.000 1.150 109 S HN 0.582 nan 8.310 nan 0.000 0.521 110 L N 0.991 122.396 121.223 0.304 0.000 2.404 110 L HA 0.699 5.043 4.340 0.007 0.000 0.272 110 L C -1.325 175.564 176.870 0.031 0.000 0.980 110 L CA -0.556 54.328 54.840 0.074 0.000 0.836 110 L CB 1.637 43.688 42.059 -0.013 0.000 1.238 110 L HN 0.872 nan 8.230 nan 0.000 0.408 111 K N 4.513 124.900 120.400 -0.023 0.000 2.449 111 K HA 0.724 5.048 4.320 0.007 0.000 0.257 111 K C 0.421 176.989 176.600 -0.054 0.000 0.989 111 K CA 0.493 56.770 56.287 -0.017 0.000 0.916 111 K CB 1.355 33.855 32.500 0.000 0.000 1.136 111 K HN 0.800 nan 8.250 nan 0.000 0.439 112 G N 3.939 112.709 108.800 -0.049 0.000 2.574 112 G HA2 -0.389 3.575 3.960 0.007 0.000 0.301 112 G HA3 -0.389 3.575 3.960 0.007 0.000 0.301 112 G C 0.256 175.090 174.900 -0.110 0.000 1.166 112 G CA 0.488 45.553 45.100 -0.059 0.000 0.971 112 G HN 0.664 nan 8.290 nan 0.000 0.542 113 N N -0.195 118.433 118.700 -0.120 0.000 2.338 113 N HA 0.413 5.157 4.740 0.007 0.000 0.251 113 N C -0.685 174.694 175.510 -0.219 0.000 1.199 113 N CA 0.603 53.548 53.050 -0.174 0.000 0.879 113 N CB 0.285 38.712 38.487 -0.101 0.000 1.159 113 N HN 0.857 nan 8.380 nan 0.000 0.514 114 C N 0.612 119.781 119.300 -0.219 0.000 2.396 114 C HA 0.569 5.033 4.460 0.007 0.000 0.321 114 C C -0.795 174.080 174.990 -0.191 0.000 1.233 114 C CA -0.958 57.959 59.018 -0.168 0.000 1.440 114 C CB -0.937 26.767 27.740 -0.059 0.000 2.110 114 C HN 0.218 nan 8.230 nan 0.000 0.473 115 F N 3.668 123.575 119.950 -0.072 0.000 2.438 115 F HA 0.392 4.926 4.527 0.011 0.000 0.356 115 F C 0.626 176.390 175.800 -0.060 0.000 1.099 115 F CA 0.335 58.295 58.000 -0.066 0.000 1.185 115 F CB 0.764 39.732 39.000 -0.053 0.000 1.115 115 F HN 0.600 nan 8.300 nan 0.000 0.526 116 E N 3.195 123.509 120.200 0.189 0.000 2.109 116 E HA 0.110 4.465 4.350 0.007 0.000 0.278 116 E C -1.207 175.474 176.600 0.135 0.000 0.954 116 E CA -0.303 56.161 56.400 0.106 0.000 0.779 116 E CB 0.274 30.024 29.700 0.084 0.000 1.093 116 E HN 0.447 nan 8.360 nan 0.000 0.401 117 H N 5.144 124.197 119.070 -0.028 0.000 2.595 117 H HA 0.395 4.954 4.556 0.005 0.000 0.313 117 H C -1.034 174.355 175.328 0.102 0.000 1.023 117 H CA -0.594 55.466 56.048 0.020 0.000 1.218 117 H CB 0.584 30.341 29.762 -0.008 0.000 1.403 117 H HN 0.445 nan 8.280 nan 0.000 0.477 118 K N 3.394 123.799 120.400 0.009 0.000 2.323 118 K HA 0.379 4.704 4.320 0.007 0.000 0.259 118 K C -0.668 175.885 176.600 -0.079 0.000 0.947 118 K CA -0.760 55.578 56.287 0.086 0.000 0.819 118 K CB 1.953 34.471 32.500 0.031 0.000 1.109 118 K HN 0.642 nan 8.250 nan 0.000 0.429 119 S N 0.416 116.136 115.700 0.032 0.000 2.651 119 S HA 0.694 5.168 4.470 0.007 0.000 0.279 119 S C -0.573 173.977 174.600 -0.084 0.000 1.148 119 S CA -0.741 57.384 58.200 -0.125 0.000 0.837 119 S CB 1.894 65.023 63.200 -0.117 0.000 1.138 119 S HN 0.594 nan 8.310 nan 0.000 0.478 120 T N -1.159 113.311 114.554 -0.140 0.000 2.883 120 T HA 0.782 5.136 4.350 0.007 0.000 0.301 120 T C -0.937 173.705 174.700 -0.096 0.000 1.158 120 T CA -0.726 61.306 62.100 -0.113 0.000 1.007 120 T CB 1.361 70.172 68.868 -0.095 0.000 1.186 120 T HN 1.128 nan 8.240 nan 0.000 0.499 121 I N 0.148 120.671 120.570 -0.079 0.000 2.752 121 I HA 0.539 4.713 4.170 0.007 0.000 0.295 121 I C -1.642 174.467 176.117 -0.014 0.000 1.219 121 I CA -0.621 60.669 61.300 -0.016 0.000 1.030 121 I CB 2.105 40.119 38.000 0.023 0.000 1.259 121 I HN 0.818 nan 8.210 nan 0.000 0.423 122 E N 4.899 125.106 120.200 0.011 0.000 2.234 122 E HA 0.636 4.990 4.350 0.007 0.000 0.266 122 E C -0.896 175.719 176.600 0.025 0.000 0.877 122 E CA -0.810 55.598 56.400 0.012 0.000 0.758 122 E CB 2.387 32.088 29.700 0.001 0.000 1.170 122 E HN 0.792 nan 8.360 nan 0.000 0.415 123 G N 1.126 109.946 108.800 0.034 0.000 2.667 123 G HA2 0.567 4.531 3.960 0.007 0.000 0.298 123 G HA3 0.567 4.531 3.960 0.007 0.000 0.298 123 G C -0.988 173.910 174.900 -0.003 0.000 1.377 123 G CA -0.336 44.776 45.100 0.020 0.000 0.964 123 G HN 0.282 nan 8.290 nan 0.000 0.493 124 T N 0.936 115.352 114.554 -0.230 0.000 2.928 124 T HA 0.650 5.004 4.350 0.007 0.000 0.296 124 T C -1.313 173.131 174.700 -0.428 0.000 1.000 124 T CA -0.136 61.873 62.100 -0.152 0.000 0.989 124 T CB 0.832 69.638 68.868 -0.104 0.000 1.005 124 T HN 0.335 nan 8.240 nan 0.000 0.442 125 F N 2.990 122.903 119.950 -0.062 0.000 2.599 125 F HA 0.580 5.109 4.527 0.003 0.000 0.311 125 F C -2.179 173.592 175.800 -0.048 0.000 1.076 125 F CA -2.264 55.688 58.000 -0.079 0.000 0.937 125 F CB 1.927 40.826 39.000 -0.168 0.000 1.282 125 F HN 0.282 nan 8.300 nan 0.000 0.460 126 P HA 0.129 nan 4.420 nan 0.000 0.277 126 P C -0.318 177.030 177.300 0.079 0.000 1.240 126 P CA -0.180 62.977 63.100 0.095 0.000 0.798 126 P CB 1.171 32.921 31.700 0.083 0.000 0.979 127 D N 0.519 120.945 120.400 0.044 0.000 2.263 127 D HA -0.121 4.523 4.640 0.007 0.000 0.208 127 D C 1.722 178.017 176.300 -0.010 0.000 0.971 127 D CA 1.537 55.544 54.000 0.013 0.000 0.867 127 D CB -0.305 40.499 40.800 0.007 0.000 0.929 127 D HN 0.439 nan 8.370 nan 0.000 0.492 128 S N -0.487 115.216 115.700 0.005 0.000 2.522 128 S HA -0.024 4.450 4.470 0.007 0.000 0.227 128 S C 1.136 175.719 174.600 -0.029 0.000 0.986 128 S CA -0.228 57.967 58.200 -0.007 0.000 0.929 128 S CB -0.026 63.183 63.200 0.015 0.000 0.769 128 S HN 0.066 nan 8.310 nan 0.000 0.529 129 S N 3.508 119.192 115.700 -0.027 0.000 2.552 129 S HA 0.155 4.629 4.470 0.007 0.000 0.289 129 S C -1.089 173.377 174.600 -0.224 0.000 1.304 129 S CA -1.096 57.048 58.200 -0.093 0.000 1.063 129 S CB 0.773 63.946 63.200 -0.045 0.000 0.848 129 S HN 0.243 nan 8.310 nan 0.000 0.499 130 P HA -0.070 nan 4.420 nan 0.000 0.225 130 P C 1.398 178.488 177.300 -0.349 0.000 1.148 130 P CA 0.576 63.488 63.100 -0.312 0.000 0.779 130 P CB 0.007 31.492 31.700 -0.358 0.000 0.780 131 I N -0.690 119.592 120.570 -0.480 0.000 2.233 131 I HA -0.118 4.056 4.170 0.007 0.000 0.243 131 I C 2.352 178.189 176.117 -0.467 0.000 1.093 131 I CA 1.313 62.271 61.300 -0.570 0.000 1.380 131 I CB -1.173 36.185 38.000 -1.070 0.000 1.067 131 I HN -0.020 nan 8.210 nan 0.000 0.413 132 M N 0.084 119.396 119.600 -0.479 0.000 2.229 132 M HA -0.148 4.336 4.480 0.007 0.000 0.264 132 M C 1.901 178.096 176.300 -0.175 0.000 1.063 132 M CA 1.385 56.514 55.300 -0.285 0.000 1.114 132 M CB -1.149 31.331 32.600 -0.200 0.000 1.387 132 M HN 0.325 nan 8.290 nan 0.000 0.420 133 Q N -0.226 119.467 119.800 -0.177 0.000 2.403 133 Q HA 0.008 4.352 4.340 0.007 0.000 0.203 133 Q C -0.025 175.891 176.000 -0.140 0.000 0.932 133 Q CA -0.286 55.436 55.803 -0.136 0.000 0.945 133 Q CB -0.137 28.531 28.738 -0.117 0.000 1.045 133 Q HN 0.441 nan 8.270 nan 0.000 0.511 134 N N 1.854 120.457 118.700 -0.162 0.000 2.714 134 N HA -0.191 4.553 4.740 0.007 0.000 0.253 134 N C -0.557 174.872 175.510 -0.136 0.000 1.024 134 N CA 1.192 54.151 53.050 -0.152 0.000 0.726 134 N CB -0.787 37.607 38.487 -0.155 0.000 0.908 134 N HN 0.545 nan 8.380 nan 0.000 0.542 135 K N -1.862 118.449 120.400 -0.148 0.000 2.644 135 K HA 0.176 4.500 4.320 0.007 0.000 0.198 135 K C -0.064 176.456 176.600 -0.134 0.000 1.113 135 K CA -0.234 55.978 56.287 -0.126 0.000 1.073 135 K CB -0.025 32.409 32.500 -0.110 0.000 0.811 135 K HN 0.271 nan 8.250 nan 0.000 0.508 136 T N -0.814 113.642 114.554 -0.164 0.000 2.913 136 T HA 0.419 4.773 4.350 0.007 0.000 0.287 136 T C 0.534 175.150 174.700 -0.140 0.000 1.008 136 T CA -0.813 61.181 62.100 -0.177 0.000 1.067 136 T CB 1.100 69.811 68.868 -0.261 0.000 0.996 136 T HN 0.230 nan 8.240 nan 0.000 0.513 137 L N 1.632 122.783 121.223 -0.121 0.000 3.154 137 L HA 0.554 4.898 4.340 0.007 0.000 0.266 137 L C 1.054 177.882 176.870 -0.070 0.000 1.300 137 L CA -0.506 54.287 54.840 -0.079 0.000 1.028 137 L CB -0.487 41.542 42.059 -0.050 0.000 1.412 137 L HN 1.263 nan 8.230 nan 0.000 0.564 138 G N -0.910 107.810 108.800 -0.134 0.000 2.662 138 G HA2 -0.185 3.779 3.960 0.007 0.000 0.686 138 G HA3 -0.185 3.779 3.960 0.007 0.000 0.686 138 G C -1.252 173.569 174.900 -0.132 0.000 1.271 138 G CA -1.026 44.014 45.100 -0.100 0.000 0.816 138 G HN 0.150 nan 8.290 nan 0.000 0.608 139 W N 1.013 122.385 121.300 0.121 0.000 2.315 139 W HA 0.562 5.231 4.660 0.015 0.000 0.316 139 W C 1.034 177.606 176.519 0.089 0.000 1.211 139 W CA -0.527 56.889 57.345 0.118 0.000 1.201 139 W CB 0.817 30.355 29.460 0.129 0.000 1.184 139 W HN 0.655 nan 8.180 nan 0.000 0.544 140 E N 2.871 123.273 120.200 0.336 0.000 2.392 140 E HA 0.131 4.485 4.350 0.007 0.000 0.259 140 E C -2.020 174.694 176.600 0.190 0.000 1.108 140 E CA -1.675 54.847 56.400 0.203 0.000 0.916 140 E CB -0.005 29.788 29.700 0.155 0.000 0.989 140 E HN -0.011 nan 8.360 nan 0.000 0.432 141 P HA -0.040 nan 4.420 nan 0.000 0.268 141 P C -0.915 176.438 177.300 0.088 0.000 1.205 141 P CA 0.271 63.434 63.100 0.106 0.000 0.771 141 P CB 0.734 32.473 31.700 0.065 0.000 0.858 142 S N 0.768 116.526 115.700 0.096 0.000 2.704 142 S HA 0.747 5.222 4.470 0.007 0.000 0.296 142 S C -0.853 173.803 174.600 0.094 0.000 1.138 142 S CA -0.628 57.610 58.200 0.064 0.000 0.875 142 S CB 1.358 64.546 63.200 -0.019 0.000 1.151 142 S HN 0.228 nan 8.310 nan 0.000 0.500 143 T N 1.312 115.896 114.554 0.051 0.000 2.809 143 T HA 0.476 4.830 4.350 0.007 0.000 0.284 143 T C -1.055 173.680 174.700 0.058 0.000 0.992 143 T CA -0.446 61.679 62.100 0.042 0.000 0.957 143 T CB 1.252 70.086 68.868 -0.057 0.000 0.942 143 T HN 0.717 nan 8.240 nan 0.000 0.439 144 E N 2.475 122.743 120.200 0.113 0.000 2.197 144 E HA 0.393 4.747 4.350 0.007 0.000 0.281 144 E C -0.480 176.184 176.600 0.108 0.000 0.995 144 E CA -0.919 55.551 56.400 0.117 0.000 0.808 144 E CB 0.741 30.577 29.700 0.227 0.000 1.093 144 E HN 0.258 nan 8.360 nan 0.000 0.394 145 K N 4.869 125.335 120.400 0.110 0.000 2.258 145 K HA 0.204 4.529 4.320 0.007 0.000 0.284 145 K C -0.926 175.668 176.600 -0.009 0.000 1.051 145 K CA -0.226 56.140 56.287 0.130 0.000 0.923 145 K CB 0.615 33.200 32.500 0.141 0.000 1.046 145 K HN 0.416 nan 8.250 nan 0.000 0.474 146 M N 4.014 123.510 119.600 -0.173 0.000 2.227 146 M HA 0.337 4.821 4.480 0.007 0.000 0.335 146 M C -0.341 175.804 176.300 -0.258 0.000 1.053 146 M CA -0.559 54.569 55.300 -0.287 0.000 0.973 146 M CB 0.821 33.007 32.600 -0.690 0.000 1.623 146 M HN 0.868 nan 8.290 nan 0.000 0.434 147 T N -0.147 114.323 114.554 -0.140 0.000 2.838 147 T HA 0.871 5.225 4.350 0.007 0.000 0.292 147 T C -0.701 173.947 174.700 -0.087 0.000 1.113 147 T CA -0.807 61.236 62.100 -0.097 0.000 1.008 147 T CB 1.903 70.738 68.868 -0.056 0.000 1.259 147 T HN 0.357 nan 8.240 nan 0.000 0.520 148 V N 0.817 120.693 119.914 -0.063 0.000 2.555 148 V HA 0.813 4.937 4.120 0.007 0.000 0.302 148 V C -0.177 175.895 176.094 -0.036 0.000 1.038 148 V CA -0.845 61.417 62.300 -0.064 0.000 0.887 148 V CB 1.629 33.428 31.823 -0.039 0.000 0.991 148 V HN 1.008 nan 8.190 nan 0.000 0.434 149 R N 2.682 123.163 120.500 -0.031 0.000 2.515 149 R HA 0.349 4.693 4.340 0.007 0.000 0.278 149 R C -1.084 175.216 176.300 -0.000 0.000 1.107 149 R CA -0.437 55.655 56.100 -0.013 0.000 0.945 149 R CB 1.241 31.533 30.300 -0.013 0.000 1.219 149 R HN 0.805 nan 8.270 nan 0.000 0.434 150 D N 3.335 123.739 120.400 0.007 0.000 2.708 150 D HA -0.190 4.454 4.640 0.007 0.000 0.236 150 D C 0.711 177.032 176.300 0.035 0.000 1.146 150 D CA 2.050 56.060 54.000 0.016 0.000 0.662 150 D CB -0.907 39.901 40.800 0.014 0.000 1.059 150 D HN 1.085 nan 8.370 nan 0.000 0.428 151 G N -1.522 107.305 108.800 0.045 0.000 2.184 151 G HA2 -0.320 3.644 3.960 0.007 0.000 0.264 151 G HA3 -0.320 3.644 3.960 0.007 0.000 0.264 151 G C 0.428 175.426 174.900 0.163 0.000 0.975 151 G CA 0.674 45.831 45.100 0.095 0.000 0.642 151 G HN 0.576 nan 8.290 nan 0.000 0.536 152 S N 0.646 116.382 115.700 0.060 0.000 2.621 152 S HA 0.830 5.304 4.470 0.007 0.000 0.302 152 S C 0.267 174.741 174.600 -0.210 0.000 1.093 152 S CA -0.737 57.457 58.200 -0.010 0.000 1.017 152 S CB 1.283 64.508 63.200 0.043 0.000 1.077 152 S HN 0.253 nan 8.310 nan 0.000 0.517 153 M N 2.655 122.014 119.600 -0.402 0.000 2.277 153 M HA 0.449 4.933 4.480 0.007 0.000 0.350 153 M C -0.314 176.024 176.300 0.065 0.000 1.180 153 M CA -0.324 54.792 55.300 -0.308 0.000 1.103 153 M CB 0.693 32.981 32.600 -0.521 0.000 1.577 153 M HN 0.360 nan 8.290 nan 0.000 0.459 154 K N 1.430 121.859 120.400 0.048 0.000 2.345 154 K HA 0.743 5.068 4.320 0.007 0.000 0.255 154 K C -0.236 176.433 176.600 0.115 0.000 0.934 154 K CA -0.419 55.913 56.287 0.075 0.000 0.801 154 K CB 2.251 34.753 32.500 0.005 0.000 1.137 154 K HN 0.906 nan 8.250 nan 0.000 0.424 155 G N 2.056 110.954 108.800 0.162 0.000 2.566 155 G HA2 0.477 4.441 3.960 0.007 0.000 0.311 155 G HA3 0.477 4.441 3.960 0.007 0.000 0.311 155 G C -1.186 173.753 174.900 0.065 0.000 1.322 155 G CA -0.469 44.725 45.100 0.158 0.000 0.969 155 G HN 0.404 nan 8.290 nan 0.000 0.490 156 D N 1.318 121.748 120.400 0.051 0.000 2.629 156 D HA 0.384 5.028 4.640 0.007 0.000 0.250 156 D C -1.372 174.946 176.300 0.031 0.000 1.126 156 D CA -0.206 53.814 54.000 0.034 0.000 0.852 156 D CB 2.965 43.781 40.800 0.027 0.000 1.335 156 D HN 0.307 nan 8.370 nan 0.000 0.518 157 D N 0.896 121.290 120.400 -0.010 0.000 2.788 157 D HA 0.374 5.018 4.640 0.007 0.000 0.247 157 D C -1.075 175.084 176.300 -0.234 0.000 1.236 157 D CA -0.573 53.351 54.000 -0.128 0.000 0.898 157 D CB 1.969 42.622 40.800 -0.244 0.000 1.401 157 D HN 0.307 nan 8.370 nan 0.000 0.549 158 A N 2.958 125.690 122.820 -0.147 0.000 2.666 158 A HA 0.495 4.820 4.320 0.007 0.000 0.312 158 A C 0.169 177.582 177.584 -0.286 0.000 1.471 158 A CA -0.297 51.615 52.037 -0.209 0.000 1.134 158 A CB -0.066 18.926 19.000 -0.014 0.000 1.129 158 A HN 0.354 nan 8.150 nan 0.000 0.539 159 S N 0.889 116.237 115.700 -0.587 0.000 2.616 159 S HA 0.662 5.137 4.470 0.007 0.000 0.277 159 S C -0.917 173.532 174.600 -0.251 0.000 1.234 159 S CA -0.004 57.909 58.200 -0.478 0.000 1.028 159 S CB 0.548 63.017 63.200 -1.219 0.000 0.988 159 S HN 0.552 nan 8.310 nan 0.000 0.522 160 Y N 0.435 120.839 120.300 0.174 0.000 2.457 160 Y HA 0.462 4.995 4.550 -0.027 0.000 0.343 160 Y C -0.580 175.464 175.900 0.239 0.000 0.994 160 Y CA -0.773 57.438 58.100 0.186 0.000 1.031 160 Y CB 1.149 39.645 38.460 0.061 0.000 1.246 160 Y HN 0.427 nan 8.280 nan 0.000 0.449 161 L N 3.868 125.222 121.223 0.219 0.000 2.307 161 L HA 0.486 4.830 4.340 0.007 0.000 0.282 161 L C -0.382 176.518 176.870 0.050 0.000 1.051 161 L CA -0.784 54.023 54.840 -0.055 0.000 0.804 161 L CB 1.123 43.054 42.059 -0.213 0.000 1.197 161 L HN 0.488 nan 8.230 nan 0.000 0.431 162 K N 3.556 123.950 120.400 -0.010 0.000 2.218 162 K HA 0.587 4.912 4.320 0.007 0.000 0.276 162 K C -0.914 175.673 176.600 -0.022 0.000 1.022 162 K CA -0.292 56.001 56.287 0.010 0.000 0.946 162 K CB 0.971 33.473 32.500 0.004 0.000 1.000 162 K HN 0.389 nan 8.250 nan 0.000 0.468 163 L N 1.607 122.829 121.223 -0.002 0.000 2.301 163 L HA 0.427 4.771 4.340 0.007 0.000 0.264 163 L C -0.264 176.594 176.870 -0.019 0.000 1.016 163 L CA -1.555 53.273 54.840 -0.020 0.000 0.821 163 L CB 1.724 43.784 42.059 0.002 0.000 1.346 163 L HN 0.255 nan 8.230 nan 0.000 0.429 164 V N 1.379 121.275 119.914 -0.030 0.000 2.599 164 V HA 0.231 4.355 4.120 0.007 0.000 0.300 164 V C 1.122 177.207 176.094 -0.014 0.000 1.034 164 V CA 1.567 63.852 62.300 -0.025 0.000 1.115 164 V CB 0.420 32.224 31.823 -0.032 0.000 0.934 164 V HN 1.108 nan 8.190 nan 0.000 0.485 165 G N 3.279 112.072 108.800 -0.011 0.000 2.176 165 G HA2 0.043 4.007 3.960 0.007 0.000 0.232 165 G HA3 0.043 4.007 3.960 0.007 0.000 0.232 165 G C 1.073 175.971 174.900 -0.003 0.000 0.986 165 G CA 0.298 45.394 45.100 -0.006 0.000 0.643 165 G HN 2.208 nan 8.290 nan 0.000 0.522 166 G N -1.181 107.618 108.800 -0.002 0.000 2.194 166 G HA2 0.205 4.170 3.960 0.007 0.000 0.236 166 G HA3 0.205 4.170 3.960 0.007 0.000 0.236 166 G C 1.554 176.459 174.900 0.007 0.000 0.987 166 G CA 1.013 46.113 45.100 0.000 0.000 0.635 166 G HN 2.076 nan 8.290 nan 0.000 0.520 167 G N 0.092 108.902 108.800 0.017 0.000 2.553 167 G HA2 0.591 4.555 3.960 0.007 0.000 0.278 167 G HA3 0.591 4.555 3.960 0.007 0.000 0.278 167 G C -0.026 174.910 174.900 0.060 0.000 1.349 167 G CA 0.291 45.412 45.100 0.034 0.000 1.037 167 G HN 1.396 nan 8.290 nan 0.000 0.508 168 N N -2.815 115.947 118.700 0.104 0.000 2.455 168 N HA 0.422 5.166 4.740 0.007 0.000 0.278 168 N C -1.440 174.247 175.510 0.294 0.000 1.291 168 N CA -0.939 52.226 53.050 0.193 0.000 0.780 168 N CB 1.930 40.523 38.487 0.177 0.000 1.520 168 N HN 0.544 nan 8.380 nan 0.000 0.486 169 H N -0.022 119.175 119.070 0.211 0.000 2.924 169 H HA 0.282 4.843 4.556 0.009 0.000 0.333 169 H C -1.193 174.141 175.328 0.010 0.000 0.979 169 H CA -0.661 55.467 56.048 0.132 0.000 1.326 169 H CB 1.200 31.019 29.762 0.096 0.000 1.600 169 H HN 0.709 nan 8.280 nan 0.000 0.520 170 K N 3.638 123.783 120.400 -0.424 0.000 2.270 170 K HA 0.263 4.587 4.320 0.007 0.000 0.276 170 K C -1.085 175.174 176.600 -0.568 0.000 1.023 170 K CA -0.222 55.528 56.287 -0.896 0.000 0.955 170 K CB 0.436 32.399 32.500 -0.895 0.000 0.975 170 K HN 0.483 nan 8.250 nan 0.000 0.471 171 C N 6.106 125.056 119.300 -0.584 0.000 2.599 171 C HA 0.401 4.865 4.460 0.007 0.000 0.354 171 C C -1.484 173.228 174.990 -0.463 0.000 1.092 171 C CA -0.818 57.947 59.018 -0.422 0.000 1.280 171 C CB -0.442 27.174 27.740 -0.208 0.000 1.829 171 C HN 0.844 nan 8.230 nan 0.000 0.454 172 Y N 4.522 124.687 120.300 -0.226 0.000 2.359 172 Y HA 0.438 4.972 4.550 -0.028 0.000 0.334 172 Y C 0.567 176.450 175.900 -0.028 0.000 1.058 172 Y CA 0.231 58.225 58.100 -0.177 0.000 1.244 172 Y CB 0.399 38.786 38.460 -0.122 0.000 1.187 172 Y HN 0.569 nan 8.280 nan 0.000 0.510 173 F N 2.048 121.886 119.950 -0.188 0.000 2.420 173 F HA 0.405 4.956 4.527 0.040 0.000 0.342 173 F C 0.050 175.697 175.800 -0.255 0.000 1.113 173 F CA -0.849 56.919 58.000 -0.387 0.000 1.059 173 F CB 1.629 40.334 39.000 -0.491 0.000 1.128 173 F HN 0.283 nan 8.300 nan 0.000 0.475 174 T N 1.826 116.315 114.554 -0.109 0.000 2.864 174 T HA 0.349 4.703 4.350 0.007 0.000 0.299 174 T C -0.446 174.142 174.700 -0.187 0.000 1.011 174 T CA -0.596 61.443 62.100 -0.103 0.000 0.975 174 T CB 1.540 70.357 68.868 -0.085 0.000 0.962 174 T HN 0.442 nan 8.240 nan 0.000 0.448 175 T N 2.420 116.855 114.554 -0.197 0.000 2.893 175 T HA 0.662 5.016 4.350 0.007 0.000 0.291 175 T C -0.326 174.183 174.700 -0.319 0.000 1.028 175 T CA -0.719 61.166 62.100 -0.358 0.000 0.995 175 T CB 1.844 70.315 68.868 -0.661 0.000 1.051 175 T HN 0.417 nan 8.240 nan 0.000 0.470 176 T N 2.564 116.921 114.554 -0.329 0.000 2.812 176 T HA 0.543 4.897 4.350 0.007 0.000 0.282 176 T C -1.348 173.252 174.700 -0.166 0.000 0.990 176 T CA -0.512 61.496 62.100 -0.152 0.000 0.960 176 T CB 0.410 69.254 68.868 -0.039 0.000 0.948 176 T HN 0.454 nan 8.240 nan 0.000 0.438 177 Y N 1.266 121.673 120.300 0.178 0.000 2.341 177 Y HA 0.537 5.084 4.550 -0.005 0.000 0.338 177 Y C 0.660 176.718 175.900 0.264 0.000 0.965 177 Y CA -0.914 57.404 58.100 0.363 0.000 1.108 177 Y CB 1.773 40.510 38.460 0.462 0.000 1.180 177 Y HN 0.459 nan 8.280 nan 0.000 0.458 178 T N 2.877 117.736 114.554 0.509 0.000 2.890 178 T HA 0.630 4.984 4.350 0.007 0.000 0.295 178 T C -0.139 174.790 174.700 0.382 0.000 0.993 178 T CA -0.780 61.545 62.100 0.376 0.000 0.979 178 T CB 0.922 69.919 68.868 0.216 0.000 0.967 178 T HN 0.776 nan 8.240 nan 0.000 0.441 179 A N 2.648 125.658 122.820 0.318 0.000 2.445 179 A HA 0.334 4.658 4.320 0.007 0.000 0.242 179 A C 1.585 179.204 177.584 0.058 0.000 1.075 179 A CA -0.286 51.809 52.037 0.096 0.000 0.777 179 A CB 0.302 19.185 19.000 -0.195 0.000 1.013 179 A HN 0.920 nan 8.150 nan 0.000 0.493 180 K N 0.563 120.972 120.400 0.014 0.000 2.217 180 K HA -0.041 4.283 4.320 0.007 0.000 0.202 180 K C 0.129 176.717 176.600 -0.020 0.000 1.051 180 K CA 1.113 57.402 56.287 0.003 0.000 0.952 180 K CB -0.067 32.427 32.500 -0.009 0.000 0.736 180 K HN 0.683 nan 8.250 nan 0.000 0.453 181 K N 1.144 121.510 120.400 -0.056 0.000 2.267 181 K HA 0.171 4.495 4.320 0.007 0.000 0.246 181 K C -0.928 175.621 176.600 -0.085 0.000 0.954 181 K CA -0.769 55.481 56.287 -0.062 0.000 0.824 181 K CB 2.032 34.489 32.500 -0.071 0.000 1.167 181 K HN -0.130 nan 8.250 nan 0.000 0.431 182 K N 2.730 123.091 120.400 -0.064 0.000 2.472 182 K HA -0.000 4.324 4.320 0.007 0.000 0.280 182 K C -0.287 176.240 176.600 -0.123 0.000 1.028 182 K CA -0.134 56.112 56.287 -0.069 0.000 1.045 182 K CB 0.345 32.820 32.500 -0.042 0.000 0.902 182 K HN 0.379 nan 8.250 nan 0.000 0.478 183 I N 8.614 129.080 120.570 -0.173 0.000 2.337 183 I HA 0.070 4.244 4.170 0.007 0.000 0.291 183 I C -1.032 174.999 176.117 -0.142 0.000 1.046 183 I CA -2.401 58.743 61.300 -0.260 0.000 1.324 183 I CB 0.879 38.569 38.000 -0.517 0.000 1.409 183 I HN 0.696 nan 8.210 nan 0.000 0.494 184 P HA -0.058 nan 4.420 nan 0.000 0.222 184 P C 0.105 177.367 177.300 -0.062 0.000 1.153 184 P CA 0.918 63.974 63.100 -0.074 0.000 0.798 184 P CB 0.520 32.182 31.700 -0.064 0.000 0.796 185 N N 0.793 119.445 118.700 -0.081 0.000 2.800 185 N HA 0.271 5.015 4.740 0.007 0.000 0.240 185 N C -0.262 175.216 175.510 -0.054 0.000 1.096 185 N CA -0.294 52.720 53.050 -0.061 0.000 0.877 185 N CB 0.891 39.340 38.487 -0.063 0.000 1.138 185 N HN 0.150 nan 8.380 nan 0.000 0.509 186 L N 2.561 123.774 121.223 -0.017 0.000 2.397 186 L HA 0.364 4.708 4.340 0.007 0.000 0.271 186 L C -1.481 175.399 176.870 0.017 0.000 1.148 186 L CA -1.269 53.588 54.840 0.028 0.000 0.825 186 L CB 0.426 42.511 42.059 0.044 0.000 1.117 186 L HN 0.159 nan 8.230 nan 0.000 0.456 187 P HA 0.230 nan 4.420 nan 0.000 0.278 187 P C -0.291 177.047 177.300 0.064 0.000 1.258 187 P CA -0.379 62.743 63.100 0.037 0.000 0.811 187 P CB 1.181 32.920 31.700 0.065 0.000 1.063 188 G N 0.203 109.042 108.800 0.064 0.000 2.557 188 G HA2 0.298 4.262 3.960 0.007 0.000 0.292 188 G HA3 0.298 4.262 3.960 0.007 0.000 0.292 188 G C -0.334 174.633 174.900 0.112 0.000 1.237 188 G CA -0.510 44.622 45.100 0.053 0.000 0.978 188 G HN 0.507 nan 8.290 nan 0.000 0.498 189 S N 0.423 116.137 115.700 0.023 0.000 2.560 189 S HA 0.384 4.858 4.470 0.007 0.000 0.284 189 S C 0.120 174.670 174.600 -0.083 0.000 1.327 189 S CA -0.094 58.074 58.200 -0.054 0.000 1.055 189 S CB 0.240 63.380 63.200 -0.100 0.000 0.868 189 S HN 0.853 nan 8.310 nan 0.000 0.506 190 H N -0.374 118.516 119.070 -0.300 0.000 3.054 190 H HA 0.587 5.154 4.556 0.019 0.000 0.271 190 H C -1.824 173.158 175.328 -0.576 0.000 1.551 190 H CA -0.931 54.802 56.048 -0.524 0.000 1.196 190 H CB 0.166 29.771 29.762 -0.261 0.000 1.867 190 H HN 0.464 nan 8.280 nan 0.000 0.637 191 F N -0.238 119.640 119.950 -0.121 0.000 2.579 191 F HA 0.680 5.228 4.527 0.034 0.000 0.324 191 F C -0.015 175.561 175.800 -0.372 0.000 1.058 191 F CA -1.108 56.697 58.000 -0.325 0.000 0.944 191 F CB 1.854 40.540 39.000 -0.524 0.000 1.245 191 F HN 0.325 nan 8.300 nan 0.000 0.477 192 I N 1.020 121.519 120.570 -0.119 0.000 2.478 192 I HA 0.481 4.655 4.170 0.007 0.000 0.287 192 I C -0.091 175.869 176.117 -0.261 0.000 1.042 192 I CA -0.680 60.471 61.300 -0.248 0.000 1.067 192 I CB 1.947 39.762 38.000 -0.308 0.000 1.233 192 I HN 0.728 nan 8.210 nan 0.000 0.431 193 G N 5.084 113.806 108.800 -0.130 0.000 2.338 193 G HA2 0.492 4.456 3.960 0.007 0.000 0.298 193 G HA3 0.492 4.456 3.960 0.007 0.000 0.298 193 G C -0.661 174.129 174.900 -0.183 0.000 1.140 193 G CA -0.184 44.899 45.100 -0.029 0.000 0.860 193 G HN 0.578 nan 8.290 nan 0.000 0.470 194 H N 0.982 120.065 119.070 0.022 0.000 2.670 194 H HA 0.615 5.162 4.556 -0.015 0.000 0.361 194 H C -0.554 174.793 175.328 0.031 0.000 1.169 194 H CA -0.678 55.379 56.048 0.016 0.000 1.198 194 H CB 2.805 32.565 29.762 -0.002 0.000 1.700 194 H HN 0.532 nan 8.280 nan 0.000 0.542 195 R N 2.123 122.739 120.500 0.194 0.000 2.549 195 R HA 0.372 4.716 4.340 0.007 0.000 0.291 195 R C -1.882 174.510 176.300 0.153 0.000 1.164 195 R CA -0.372 55.814 56.100 0.144 0.000 0.973 195 R CB 1.315 31.672 30.300 0.094 0.000 1.210 195 R HN 0.657 nan 8.270 nan 0.000 0.422 196 I N 3.109 123.786 120.570 0.179 0.000 2.569 196 I HA 0.551 4.725 4.170 0.007 0.000 0.296 196 I C -1.129 175.117 176.117 0.214 0.000 1.028 196 I CA -0.447 60.970 61.300 0.195 0.000 1.082 196 I CB 2.213 40.342 38.000 0.215 0.000 1.264 196 I HN 0.824 nan 8.210 nan 0.000 0.429 197 S N 4.128 119.937 115.700 0.182 0.000 2.541 197 S HA 0.753 5.227 4.470 0.007 0.000 0.280 197 S C -1.053 173.639 174.600 0.155 0.000 1.112 197 S CA -0.592 57.702 58.200 0.157 0.000 0.925 197 S CB 1.887 65.147 63.200 0.100 0.000 1.067 197 S HN 0.535 nan 8.310 nan 0.000 0.479 198 S N 0.972 116.761 115.700 0.148 0.000 2.541 198 S HA 0.770 5.244 4.470 0.007 0.000 0.280 198 S C -1.248 173.361 174.600 0.015 0.000 1.112 198 S CA -0.697 57.571 58.200 0.113 0.000 0.925 198 S CB 1.746 65.127 63.200 0.301 0.000 1.067 198 S HN 0.800 nan 8.310 nan 0.000 0.479 199 V N 2.695 122.560 119.914 -0.081 0.000 2.525 199 V HA 0.469 4.593 4.120 0.007 0.000 0.299 199 V C -0.750 175.230 176.094 -0.189 0.000 1.034 199 V CA -0.657 61.583 62.300 -0.100 0.000 0.863 199 V CB 1.798 33.577 31.823 -0.074 0.000 0.999 199 V HN 0.699 nan 8.190 nan 0.000 0.423 200 V N 3.712 123.518 119.914 -0.179 0.000 2.394 200 V HA 0.575 4.699 4.120 0.007 0.000 0.282 200 V C -0.223 175.777 176.094 -0.156 0.000 1.031 200 V CA -0.479 61.686 62.300 -0.225 0.000 0.881 200 V CB 1.765 33.462 31.823 -0.211 0.000 0.982 200 V HN 0.941 nan 8.190 nan 0.000 0.451 201 E N 3.770 123.877 120.200 -0.156 0.000 2.437 201 E HA 0.572 4.926 4.350 0.007 0.000 0.238 201 E C 0.469 177.002 176.600 -0.112 0.000 0.969 201 E CA 0.566 56.897 56.400 -0.115 0.000 0.759 201 E CB 0.768 30.410 29.700 -0.097 0.000 1.283 201 E HN 0.918 nan 8.360 nan 0.000 0.416 202 G N 3.158 111.895 108.800 -0.105 0.000 2.557 202 G HA2 -0.399 3.565 3.960 0.007 0.000 0.292 202 G HA3 -0.399 3.565 3.960 0.007 0.000 0.292 202 G C 0.914 175.747 174.900 -0.111 0.000 1.162 202 G CA 0.723 45.766 45.100 -0.095 0.000 0.964 202 G HN 0.962 nan 8.290 nan 0.000 0.541 203 T N -1.016 113.480 114.554 -0.096 0.000 3.092 203 T HA 0.523 4.877 4.350 0.007 0.000 0.258 203 T C 0.586 175.215 174.700 -0.119 0.000 1.031 203 T CA 0.887 62.929 62.100 -0.096 0.000 0.925 203 T CB 0.244 69.079 68.868 -0.056 0.000 1.036 203 T HN 0.603 nan 8.240 nan 0.000 0.544 204 K N 1.234 121.550 120.400 -0.139 0.000 2.206 204 K HA 0.679 5.003 4.320 0.007 0.000 0.264 204 K C -1.275 175.180 176.600 -0.242 0.000 0.967 204 K CA -0.763 55.427 56.287 -0.162 0.000 0.844 204 K CB 1.760 34.190 32.500 -0.117 0.000 1.099 204 K HN 0.141 nan 8.250 nan 0.000 0.441 205 I N 1.935 122.314 120.570 -0.320 0.000 2.647 205 I HA 0.318 4.492 4.170 0.007 0.000 0.295 205 I C -0.715 175.189 176.117 -0.355 0.000 1.078 205 I CA -0.689 60.334 61.300 -0.462 0.000 1.048 205 I CB 2.028 39.465 38.000 -0.937 0.000 1.239 205 I HN 0.291 nan 8.210 nan 0.000 0.421 206 K N 4.177 124.408 120.400 -0.281 0.000 2.323 206 K HA 0.811 5.135 4.320 0.007 0.000 0.259 206 K C -1.419 175.106 176.600 -0.124 0.000 0.947 206 K CA -0.750 55.434 56.287 -0.171 0.000 0.819 206 K CB 2.546 34.982 32.500 -0.107 0.000 1.109 206 K HN 0.285 nan 8.250 nan 0.000 0.429 207 V N 4.037 123.907 119.914 -0.074 0.000 2.680 207 V HA 0.532 4.656 4.120 0.007 0.000 0.309 207 V C -0.508 175.612 176.094 0.042 0.000 1.052 207 V CA -0.814 61.502 62.300 0.027 0.000 0.908 207 V CB 1.873 33.746 31.823 0.083 0.000 1.001 207 V HN 0.753 nan 8.190 nan 0.000 0.431 208 M N 3.603 123.251 119.600 0.080 0.000 2.326 208 M HA 0.552 5.036 4.480 0.007 0.000 0.292 208 M C -0.979 175.385 176.300 0.106 0.000 1.081 208 M CA -0.347 55.000 55.300 0.079 0.000 0.919 208 M CB 2.691 35.328 32.600 0.063 0.000 1.634 208 M HN 0.713 nan 8.290 nan 0.000 0.451 209 E N 2.053 122.316 120.200 0.105 0.000 2.293 209 E HA 0.394 4.748 4.350 0.007 0.000 0.270 209 E C -1.827 174.835 176.600 0.103 0.000 0.879 209 E CA -0.502 55.969 56.400 0.119 0.000 0.756 209 E CB 2.223 32.002 29.700 0.132 0.000 1.208 209 E HN 0.637 nan 8.360 nan 0.000 0.428 210 D N 1.642 122.103 120.400 0.102 0.000 2.498 210 D HA 0.573 5.217 4.640 0.007 0.000 0.247 210 D C -1.353 174.987 176.300 0.066 0.000 1.070 210 D CA -0.369 53.675 54.000 0.073 0.000 0.842 210 D CB 1.963 42.797 40.800 0.056 0.000 1.361 210 D HN 0.460 nan 8.370 nan 0.000 0.484 211 A N 2.706 125.540 122.820 0.023 0.000 2.427 211 A HA 0.701 5.025 4.320 0.007 0.000 0.298 211 A C -1.099 176.432 177.584 -0.087 0.000 1.036 211 A CA -0.581 51.416 52.037 -0.068 0.000 0.701 211 A CB 1.061 20.018 19.000 -0.070 0.000 1.250 211 A HN 0.507 nan 8.150 nan 0.000 0.412 212 I N 1.931 122.427 120.570 -0.124 0.000 2.512 212 I HA 0.536 4.710 4.170 0.007 0.000 0.287 212 I C 0.474 176.516 176.117 -0.124 0.000 1.069 212 I CA -0.645 60.598 61.300 -0.094 0.000 1.056 212 I CB 2.085 40.069 38.000 -0.026 0.000 1.229 212 I HN 0.779 nan 8.210 nan 0.000 0.429 213 A N 5.150 127.776 122.820 -0.323 0.000 2.354 213 A HA 0.747 5.071 4.320 0.007 0.000 0.269 213 A C -0.561 176.946 177.584 -0.127 0.000 1.109 213 A CA 0.289 52.066 52.037 -0.434 0.000 0.800 213 A CB 0.069 18.276 19.000 -1.322 0.000 1.045 213 A HN 0.968 nan 8.150 nan 0.000 0.489 214 H N -2.114 116.940 119.070 -0.026 0.000 2.917 214 H HA 0.547 5.105 4.556 0.004 0.000 0.299 214 H C -1.379 174.061 175.328 0.187 0.000 1.418 214 H CA -0.922 55.169 56.048 0.071 0.000 1.138 214 H CB 0.592 30.416 29.762 0.103 0.000 1.830 214 H HN 0.314 nan 8.280 nan 0.000 0.514 215 L N 0.659 122.140 121.223 0.430 0.000 3.366 215 L HA 0.276 4.621 4.340 0.007 0.000 0.304 215 L C -0.708 176.485 176.870 0.538 0.000 1.292 215 L CA -0.384 54.675 54.840 0.365 0.000 1.012 215 L CB 0.179 42.318 42.059 0.133 0.000 1.414 215 L HN 0.490 nan 8.230 nan 0.000 0.603 216 Y N 3.400 124.045 120.300 0.574 0.000 2.597 216 Y HA 0.082 4.629 4.550 -0.005 0.000 0.336 216 Y C -1.174 174.791 175.900 0.108 0.000 1.216 216 Y CA -0.765 57.427 58.100 0.153 0.000 1.463 216 Y CB 0.938 39.300 38.460 -0.164 0.000 1.303 216 Y HN 0.014 nan 8.280 nan 0.000 0.576 217 P HA 0.031 nan 4.420 nan 0.000 0.257 217 P C 0.519 177.278 177.300 -0.902 0.000 1.241 217 P CA 0.820 63.071 63.100 -1.416 0.000 0.816 217 P CB 0.174 30.941 31.700 -1.554 0.000 1.150 218 F N 0.698 120.581 119.950 -0.112 0.000 2.743 218 F HA 0.156 4.681 4.527 -0.003 0.000 0.297 218 F C 0.849 176.647 175.800 -0.002 0.000 1.131 218 F CA -0.168 57.803 58.000 -0.047 0.000 1.426 218 F CB -0.746 38.252 39.000 -0.002 0.000 1.116 218 F HN -0.147 nan 8.300 nan 0.000 0.583 219 N N 1.196 119.982 118.700 0.143 0.000 2.716 219 N HA -0.179 4.566 4.740 0.007 0.000 0.250 219 N C 0.746 176.325 175.510 0.115 0.000 1.033 219 N CA 1.036 54.162 53.050 0.128 0.000 0.727 219 N CB -1.659 36.881 38.487 0.088 0.000 0.950 219 N HN 0.592 nan 8.380 nan 0.000 0.541 220 G N 0.000 108.879 108.800 0.131 0.000 5.446 220 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 220 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 220 G CA 0.000 45.150 45.100 0.083 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925