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 1rac_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.076 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 T N 2.265 116.834 114.554 0.024 0.000 3.559 2 T HA 0.385 4.734 4.350 -0.000 0.000 0.391 2 T C -1.384 173.407 174.700 0.151 0.000 1.522 2 T CA -0.571 61.570 62.100 0.067 0.000 1.159 2 T CB 0.553 69.459 68.868 0.063 0.000 1.384 2 T HN 0.908 nan 8.240 nan 0.000 0.475 3 H N 2.149 121.211 119.070 -0.013 0.000 2.801 3 H HA -0.111 4.445 4.556 -0.000 0.000 0.226 3 H C 0.635 175.970 175.328 0.011 0.000 0.679 3 H CA 0.763 56.810 56.048 -0.002 0.000 1.495 3 H CB -0.096 29.663 29.762 -0.005 0.000 1.319 3 H HN 0.552 nan 8.280 nan 0.000 0.428 4 D N 1.963 122.425 120.400 0.104 0.000 2.191 4 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 4 D C 0.674 177.012 176.300 0.065 0.000 1.006 4 D CA 1.600 55.646 54.000 0.077 0.000 0.910 4 D CB 0.061 40.891 40.800 0.051 0.000 1.031 4 D HN 0.860 nan 8.370 nan 0.000 0.447 5 N N -0.950 117.780 118.700 0.050 0.000 6.535 5 N HA -0.276 4.464 4.740 -0.000 0.000 0.409 5 N C -0.514 175.012 175.510 0.025 0.000 0.975 5 N CA 1.424 54.495 53.050 0.036 0.000 1.813 5 N CB -0.429 38.080 38.487 0.038 0.000 0.751 5 N HN 0.261 nan 8.380 nan 0.000 0.467 6 K N -1.385 119.025 120.400 0.017 0.000 2.558 6 K HA 0.386 4.706 4.320 -0.000 0.000 0.215 6 K C 1.370 177.973 176.600 0.006 0.000 1.298 6 K CA 0.363 56.657 56.287 0.011 0.000 1.008 6 K CB -0.320 32.185 32.500 0.009 0.000 1.073 6 K HN 0.519 nan 8.250 nan 0.000 0.606 7 L N -1.437 119.789 121.223 0.006 0.000 2.131 7 L HA 0.083 4.423 4.340 -0.000 0.000 0.210 7 L C 1.013 177.883 176.870 -0.001 0.000 1.092 7 L CA 1.458 56.300 54.840 0.003 0.000 0.759 7 L CB -1.025 41.037 42.059 0.005 0.000 0.903 7 L HN 0.291 nan 8.230 nan 0.000 0.435 8 Q N 0.466 120.267 119.800 0.002 0.000 3.891 8 Q HA 0.530 4.870 4.340 -0.000 0.000 0.190 8 Q C -0.356 175.649 176.000 0.007 0.000 0.886 8 Q CA -0.287 55.516 55.803 -0.000 0.000 0.747 8 Q CB -0.371 nan 28.738 nan 0.000 1.476 8 Q HN 0.163 nan 8.270 nan 0.000 0.452 9 V N 0.888 120.807 119.914 0.008 0.000 3.098 9 V HA 0.033 4.153 4.120 -0.000 0.000 0.298 9 V C 0.744 176.854 176.094 0.026 0.000 1.200 9 V CA 0.647 62.957 62.300 0.017 0.000 1.321 9 V CB 0.659 32.490 31.823 0.013 0.000 0.947 9 V HN 0.840 nan 8.190 nan 0.000 0.513 10 E N 0.929 121.154 120.200 0.041 0.000 2.316 10 E HA 0.653 5.003 4.350 -0.000 0.000 0.258 10 E C 0.037 176.682 176.600 0.075 0.000 0.952 10 E CA -0.748 55.687 56.400 0.058 0.000 0.818 10 E CB 1.505 31.249 29.700 0.072 0.000 1.260 10 E HN 1.004 nan 8.360 nan 0.000 0.416 11 A N 1.680 124.563 122.820 0.104 0.000 1.984 11 A HA -0.170 4.150 4.320 -0.000 0.000 0.335 11 A C 0.239 177.912 177.584 0.148 0.000 0.768 11 A CA 0.806 52.939 52.037 0.159 0.000 1.493 11 A CB -1.616 17.559 19.000 0.292 0.000 0.622 11 A HN 0.483 nan 8.150 nan 0.000 0.227 12 I N 0.261 120.853 120.570 0.036 0.000 2.677 12 I HA 0.708 4.878 4.170 -0.000 0.000 0.305 12 I C 0.246 176.227 176.117 -0.226 0.000 0.988 12 I CA -1.149 60.123 61.300 -0.046 0.000 1.260 12 I CB 1.638 39.592 38.000 -0.077 0.000 1.410 12 I HN 0.631 nan 8.210 nan 0.000 0.523 13 K N 4.028 124.237 120.400 -0.317 0.000 2.307 13 K HA 0.531 4.850 4.320 -0.000 0.000 0.263 13 K C -0.487 175.946 176.600 -0.278 0.000 0.973 13 K CA -0.833 55.109 56.287 -0.575 0.000 0.846 13 K CB 1.528 33.614 32.500 -0.689 0.000 1.100 13 K HN 0.822 nan 8.250 nan 0.000 0.438 14 R N 1.666 122.024 120.500 -0.236 0.000 1.430 14 R HA -0.152 4.188 4.340 -0.000 0.000 0.404 14 R C -0.724 175.421 176.300 -0.259 0.000 1.314 14 R CA 1.108 57.144 56.100 -0.106 0.000 1.171 14 R CB -1.245 29.041 30.300 -0.023 0.000 3.410 14 R HN 1.305 nan 8.270 nan 0.000 0.488 15 G N 1.740 110.272 108.800 -0.448 0.000 2.351 15 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 15 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 15 G C -1.415 173.169 174.900 -0.526 0.000 1.297 15 G CA -0.169 44.519 45.100 -0.687 0.000 0.886 15 G HN 0.554 nan 8.290 nan 0.000 0.493 16 T N -0.198 114.148 114.554 -0.346 0.000 2.863 16 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 16 T C -0.819 173.826 174.700 -0.092 0.000 1.009 16 T CA -0.415 61.588 62.100 -0.161 0.000 0.989 16 T CB 1.985 70.777 68.868 -0.127 0.000 1.004 16 T HN 0.779 nan 8.240 nan 0.000 0.455 17 V N 3.851 123.741 119.914 -0.040 0.000 2.407 17 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 17 V C -0.604 175.484 176.094 -0.010 0.000 1.018 17 V CA -0.735 61.551 62.300 -0.025 0.000 0.842 17 V CB 1.374 33.192 31.823 -0.010 0.000 0.996 17 V HN 0.781 nan 8.190 nan 0.000 0.426 18 I N 4.647 125.208 120.570 -0.014 0.000 2.306 18 I HA 0.419 4.589 4.170 -0.000 0.000 0.288 18 I C -0.241 175.876 176.117 -0.000 0.000 1.036 18 I CA 0.117 61.414 61.300 -0.005 0.000 1.221 18 I CB 1.232 39.222 38.000 -0.016 0.000 1.385 18 I HN 0.602 nan 8.210 nan 0.000 0.472 19 D N 3.351 123.760 120.400 0.014 0.000 2.350 19 D HA 0.385 5.024 4.640 -0.000 0.000 0.238 19 D C -0.124 176.199 176.300 0.039 0.000 0.989 19 D CA -0.394 53.605 54.000 -0.002 0.000 0.921 19 D CB 0.824 41.630 40.800 0.009 0.000 1.297 19 D HN 0.504 nan 8.370 nan 0.000 0.490 20 H N 0.104 119.186 119.070 0.021 0.000 2.756 20 H HA -0.133 4.423 4.556 -0.000 0.000 0.315 20 H C -0.465 174.881 175.328 0.031 0.000 1.210 20 H CA 0.260 56.323 56.048 0.024 0.000 1.150 20 H CB -0.973 28.802 29.762 0.021 0.000 1.463 20 H HN 0.260 nan 8.280 nan 0.000 0.427 21 I N 0.571 121.154 120.570 0.021 0.000 2.441 21 I HA 0.041 4.211 4.170 -0.000 0.000 0.287 21 I C -1.035 175.127 176.117 0.075 0.000 1.049 21 I CA -1.913 59.425 61.300 0.064 0.000 1.381 21 I CB 0.983 39.007 38.000 0.039 0.000 1.409 21 I HN 0.112 nan 8.210 nan 0.000 0.523 22 P HA -0.160 nan 4.420 nan 0.000 0.203 22 P C -0.454 176.894 177.300 0.080 0.000 1.002 22 P CA 1.413 64.585 63.100 0.119 0.000 0.964 22 P CB 0.273 32.040 31.700 0.113 0.000 0.727 23 A N -3.131 119.732 122.820 0.072 0.000 2.581 23 A HA 0.309 4.629 4.320 -0.000 0.000 0.309 23 A C -0.640 176.982 177.584 0.063 0.000 1.022 23 A CA -0.409 51.660 52.037 0.053 0.000 0.833 23 A CB 0.236 19.263 19.000 0.045 0.000 1.208 23 A HN 0.246 nan 8.150 nan 0.000 0.388 24 Q N 0.325 120.161 119.800 0.060 0.000 2.348 24 Q HA -0.229 4.110 4.340 -0.000 0.000 0.221 24 Q C 0.855 176.922 176.000 0.111 0.000 0.735 24 Q CA 1.777 57.626 55.803 0.076 0.000 1.351 24 Q CB -1.603 27.170 28.738 0.058 0.000 1.640 24 Q HN 0.910 nan 8.270 nan 0.000 0.667 25 I N -1.428 119.209 120.570 0.112 0.000 3.228 25 I HA 0.026 4.196 4.170 -0.000 0.000 0.279 25 I C 2.381 178.562 176.117 0.106 0.000 1.221 25 I CA 1.302 62.677 61.300 0.125 0.000 1.458 25 I CB -1.236 36.852 38.000 0.148 0.000 1.105 25 I HN 0.204 nan 8.210 nan 0.000 0.445 26 G N 1.352 110.214 108.800 0.105 0.000 2.480 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.216 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.216 26 G C 1.658 176.628 174.900 0.117 0.000 1.200 26 G CA 0.676 45.832 45.100 0.094 0.000 0.782 26 G HN 0.312 nan 8.290 nan 0.000 0.554 27 F N 1.553 121.504 119.950 0.002 0.000 2.161 27 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 27 F C 2.670 178.459 175.800 -0.019 0.000 1.089 27 F CA 1.759 59.756 58.000 -0.006 0.000 1.282 27 F CB -0.086 38.910 39.000 -0.007 0.000 1.010 27 F HN 0.057 nan 8.300 nan 0.000 0.485 28 K N 0.136 120.531 120.400 -0.008 0.000 2.063 28 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 28 K C 2.092 178.553 176.600 -0.231 0.000 1.048 28 K CA 1.832 58.031 56.287 -0.146 0.000 0.928 28 K CB -0.367 32.094 32.500 -0.065 0.000 0.713 28 K HN 0.340 nan 8.250 nan 0.000 0.442 29 L N 0.509 121.673 121.223 -0.099 0.000 2.056 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 29 L C 2.122 178.992 176.870 0.000 0.000 1.078 29 L CA 0.550 55.412 54.840 0.036 0.000 0.749 29 L CB -0.386 41.710 42.059 0.062 0.000 0.901 29 L HN 0.170 nan 8.230 nan 0.000 0.433 30 L N -0.597 120.556 121.223 -0.117 0.000 2.046 30 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 30 L C 2.693 179.417 176.870 -0.244 0.000 1.077 30 L CA 1.565 56.314 54.840 -0.152 0.000 0.747 30 L CB -1.508 40.447 42.059 -0.175 0.000 0.896 30 L HN 0.194 nan 8.230 nan 0.000 0.432 31 S N -0.089 115.347 115.700 -0.441 0.000 2.344 31 S HA -0.150 4.319 4.470 -0.000 0.000 0.217 31 S C 1.937 176.362 174.600 -0.292 0.000 1.033 31 S CA 0.904 58.855 58.200 -0.416 0.000 1.017 31 S CB -0.411 62.482 63.200 -0.512 0.000 0.941 31 S HN 0.194 nan 8.310 nan 0.000 0.430 32 L N 0.295 121.296 121.223 -0.370 0.000 2.042 32 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 32 L C 1.365 177.917 176.870 -0.529 0.000 1.076 32 L CA 1.706 56.208 54.840 -0.562 0.000 0.749 32 L CB -0.928 40.529 42.059 -1.003 0.000 0.893 32 L HN 0.275 nan 8.230 nan 0.000 0.432 33 F N -0.565 119.290 119.950 -0.157 0.000 2.639 33 F HA 0.197 4.724 4.527 -0.000 0.000 0.302 33 F C 0.962 176.711 175.800 -0.084 0.000 1.097 33 F CA -0.677 57.261 58.000 -0.104 0.000 1.294 33 F CB -0.397 38.541 39.000 -0.103 0.000 1.027 33 F HN -0.076 nan 8.300 nan 0.000 0.550 34 K N 0.705 121.126 120.400 0.034 0.000 3.078 34 K HA -0.240 4.079 4.320 -0.000 0.000 0.261 34 K C 0.819 177.424 176.600 0.008 0.000 0.947 34 K CA 0.252 56.536 56.287 -0.004 0.000 0.702 34 K CB -1.892 30.605 32.500 -0.005 0.000 1.318 34 K HN 0.444 nan 8.250 nan 0.000 0.473 35 L N -0.099 121.130 121.223 0.010 0.000 2.456 35 L HA -0.123 4.217 4.340 -0.000 0.000 0.224 35 L C 2.405 179.265 176.870 -0.015 0.000 1.148 35 L CA 1.681 56.520 54.840 -0.002 0.000 0.825 35 L CB -0.575 41.480 42.059 -0.008 0.000 0.937 35 L HN 0.420 nan 8.230 nan 0.000 0.450 36 T N -4.527 110.015 114.554 -0.020 0.000 3.043 36 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 36 T C 1.495 176.187 174.700 -0.013 0.000 1.094 36 T CA 0.239 62.328 62.100 -0.018 0.000 1.127 36 T CB -0.036 68.816 68.868 -0.027 0.000 0.905 36 T HN 0.061 nan 8.240 nan 0.000 0.490 37 E N 1.750 121.943 120.200 -0.012 0.000 2.505 37 E HA 0.113 4.463 4.350 -0.000 0.000 0.197 37 E C 0.110 176.705 176.600 -0.007 0.000 1.111 37 E CA 0.098 56.493 56.400 -0.008 0.000 0.887 37 E CB -0.415 29.282 29.700 -0.006 0.000 0.913 37 E HN 0.524 nan 8.360 nan 0.000 0.517 38 T N -0.897 113.650 114.554 -0.011 0.000 2.862 38 T HA 0.109 4.459 4.350 -0.000 0.000 0.276 38 T C 0.456 175.149 174.700 -0.012 0.000 0.974 38 T CA -0.523 61.569 62.100 -0.013 0.000 0.966 38 T CB 1.060 69.915 68.868 -0.022 0.000 1.072 38 T HN -0.063 nan 8.240 nan 0.000 0.538 39 D N -0.690 119.703 120.400 -0.013 0.000 2.433 39 D HA 0.106 4.746 4.640 -0.000 0.000 0.211 39 D C 0.247 176.538 176.300 -0.015 0.000 1.114 39 D CA -0.021 53.973 54.000 -0.010 0.000 0.837 39 D CB 0.283 41.079 40.800 -0.007 0.000 0.984 39 D HN 0.175 nan 8.370 nan 0.000 0.505 40 Q N 0.297 120.083 119.800 -0.022 0.000 2.316 40 Q HA 0.286 4.626 4.340 -0.000 0.000 0.215 40 Q C 0.181 176.164 176.000 -0.028 0.000 1.020 40 Q CA -0.143 55.643 55.803 -0.030 0.000 0.970 40 Q CB 0.432 29.142 28.738 -0.047 0.000 1.187 40 Q HN 0.134 nan 8.270 nan 0.000 0.546 41 R N 0.628 121.110 120.500 -0.030 0.000 2.401 41 R HA 0.312 4.652 4.340 -0.000 0.000 0.299 41 R C -0.186 176.095 176.300 -0.032 0.000 1.064 41 R CA 0.114 56.199 56.100 -0.025 0.000 1.000 41 R CB 0.142 30.429 30.300 -0.022 0.000 0.973 41 R HN 0.433 nan 8.270 nan 0.000 0.438 42 I N 1.567 122.124 120.570 -0.022 0.000 2.530 42 I HA 0.296 4.466 4.170 -0.000 0.000 0.297 42 I C -0.114 175.995 176.117 -0.013 0.000 1.011 42 I CA -0.531 60.755 61.300 -0.024 0.000 1.107 42 I CB 2.466 40.455 38.000 -0.018 0.000 1.285 42 I HN 0.474 nan 8.210 nan 0.000 0.436 43 T N 6.199 120.745 114.554 -0.013 0.000 2.876 43 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 43 T C -0.471 174.228 174.700 -0.001 0.000 1.014 43 T CA -0.444 61.654 62.100 -0.004 0.000 0.986 43 T CB 1.616 70.482 68.868 -0.004 0.000 1.021 43 T HN 0.265 nan 8.240 nan 0.000 0.458 44 I N 1.318 121.893 120.570 0.008 0.000 2.619 44 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 44 I C 0.243 176.367 176.117 0.011 0.000 1.100 44 I CA -1.029 60.279 61.300 0.014 0.000 1.043 44 I CB 2.389 40.408 38.000 0.032 0.000 1.239 44 I HN 0.774 nan 8.210 nan 0.000 0.420 45 G N 5.874 114.677 108.800 0.006 0.000 2.417 45 G HA2 0.715 4.675 3.960 -0.000 0.000 0.320 45 G HA3 0.715 4.675 3.960 -0.000 0.000 0.320 45 G C -1.364 173.537 174.900 0.001 0.000 1.204 45 G CA -0.292 44.808 45.100 -0.000 0.000 0.923 45 G HN 0.272 nan 8.290 nan 0.000 0.466 46 L N 1.844 123.068 121.223 0.002 0.000 2.362 46 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 46 L C 0.117 176.984 176.870 -0.005 0.000 1.002 46 L CA -0.777 54.066 54.840 0.004 0.000 0.818 46 L CB 1.661 43.724 42.059 0.006 0.000 1.298 46 L HN 0.606 nan 8.230 nan 0.000 0.420 47 N N 3.060 121.758 118.700 -0.005 0.000 2.629 47 N HA -0.209 4.531 4.740 -0.000 0.000 0.278 47 N C -1.090 174.414 175.510 -0.010 0.000 1.102 47 N CA 0.753 53.799 53.050 -0.006 0.000 0.759 47 N CB -0.763 37.720 38.487 -0.006 0.000 0.911 47 N HN 0.427 nan 8.380 nan 0.000 0.553 48 L N 1.581 122.793 121.223 -0.019 0.000 2.334 48 L HA 0.478 4.818 4.340 -0.000 0.000 0.272 48 L C -1.491 175.369 176.870 -0.017 0.000 1.020 48 L CA -1.738 53.089 54.840 -0.021 0.000 0.812 48 L CB 1.792 43.831 42.059 -0.033 0.000 1.264 48 L HN 0.036 nan 8.230 nan 0.000 0.439 49 P HA 0.207 nan 4.420 nan 0.000 0.208 49 P C -0.685 176.620 177.300 0.007 0.000 1.837 49 P CA 0.070 63.171 63.100 0.002 0.000 0.953 49 P CB 0.804 32.506 31.700 0.003 0.000 1.870 50 S N -0.358 115.348 115.700 0.010 0.000 4.019 50 S HA 0.490 4.960 4.470 -0.000 0.000 0.199 50 S C 0.783 175.429 174.600 0.077 0.000 1.177 50 S CA -0.101 58.116 58.200 0.029 0.000 1.478 50 S CB -0.656 62.550 63.200 0.011 0.000 1.580 50 S HN 0.349 nan 8.310 nan 0.000 0.766 51 G N 2.134 111.016 108.800 0.138 0.000 2.464 51 G HA2 0.195 4.155 3.960 -0.000 0.000 0.231 51 G HA3 0.195 4.155 3.960 -0.000 0.000 0.231 51 G C -0.603 174.467 174.900 0.283 0.000 1.267 51 G CA 0.007 45.279 45.100 0.286 0.000 0.863 51 G HN 0.353 nan 8.290 nan 0.000 0.559 52 E N 1.619 121.888 120.200 0.114 0.000 1.795 52 E HA 0.195 4.545 4.350 -0.000 0.000 0.261 52 E C 0.718 177.339 176.600 0.035 0.000 1.238 52 E CA 0.232 56.666 56.400 0.057 0.000 1.001 52 E CB 0.612 30.321 29.700 0.014 0.000 1.065 52 E HN 0.570 nan 8.360 nan 0.000 0.418 53 M N -0.839 118.834 119.600 0.121 0.000 1.848 53 M HA 0.113 4.593 4.480 -0.000 0.000 0.328 53 M C 1.098 177.456 176.300 0.097 0.000 0.897 53 M CA 0.649 56.026 55.300 0.127 0.000 1.130 53 M CB 0.934 33.682 32.600 0.246 0.000 2.171 53 M HN 0.579 nan 8.290 nan 0.000 0.762 54 G N 1.665 110.523 108.800 0.097 0.000 4.391 54 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 54 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 54 G C 0.134 175.061 174.900 0.044 0.000 1.547 54 G CA -0.246 44.888 45.100 0.057 0.000 1.103 54 G HN 0.317 nan 8.290 nan 0.000 0.637 55 R N 1.586 122.109 120.500 0.039 0.000 2.536 55 R HA 0.653 4.993 4.340 -0.000 0.000 0.279 55 R C 0.237 176.544 176.300 0.011 0.000 1.001 55 R CA 0.067 56.178 56.100 0.017 0.000 1.027 55 R CB 1.492 31.801 30.300 0.015 0.000 1.096 55 R HN 0.768 nan 8.270 nan 0.000 0.502 56 K N 0.102 120.478 120.400 -0.039 0.000 2.533 56 K HA 0.415 4.735 4.320 -0.000 0.000 0.284 56 K C -1.491 175.062 176.600 -0.080 0.000 1.025 56 K CA -1.006 55.221 56.287 -0.101 0.000 0.900 56 K CB 1.589 33.870 32.500 -0.365 0.000 1.519 56 K HN 0.226 nan 8.250 nan 0.000 0.432 57 D N 0.234 120.591 120.400 -0.072 0.000 2.450 57 D HA 0.596 5.236 4.640 -0.000 0.000 0.238 57 D C -1.032 175.236 176.300 -0.053 0.000 1.020 57 D CA -0.515 53.464 54.000 -0.035 0.000 1.010 57 D CB 2.050 42.857 40.800 0.012 0.000 1.342 57 D HN 0.510 nan 8.370 nan 0.000 0.530 58 L N 0.400 121.607 121.223 -0.028 0.000 2.505 58 L HA 0.558 4.898 4.340 -0.000 0.000 0.259 58 L C -1.799 175.065 176.870 -0.010 0.000 0.952 58 L CA -0.546 54.277 54.840 -0.028 0.000 0.840 58 L CB 1.887 43.922 42.059 -0.039 0.000 1.358 58 L HN 0.353 nan 8.230 nan 0.000 0.409 59 I N 3.613 124.176 120.570 -0.011 0.000 2.533 59 I HA 0.410 4.579 4.170 -0.000 0.000 0.290 59 I C -0.952 175.151 176.117 -0.023 0.000 1.056 59 I CA -0.636 60.657 61.300 -0.011 0.000 1.057 59 I CB 2.246 40.240 38.000 -0.010 0.000 1.240 59 I HN 0.497 nan 8.210 nan 0.000 0.423 60 K N 7.368 127.751 120.400 -0.028 0.000 2.450 60 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 60 K C -1.169 175.395 176.600 -0.059 0.000 0.953 60 K CA -0.483 55.778 56.287 -0.044 0.000 0.844 60 K CB 2.219 34.699 32.500 -0.035 0.000 1.103 60 K HN 0.453 nan 8.250 nan 0.000 0.429 61 I N 3.199 123.715 120.570 -0.089 0.000 2.359 61 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 61 I C 0.158 176.181 176.117 -0.156 0.000 1.018 61 I CA -0.632 60.606 61.300 -0.104 0.000 1.173 61 I CB 1.202 39.141 38.000 -0.103 0.000 1.326 61 I HN 0.436 nan 8.210 nan 0.000 0.462 62 E N 5.467 125.585 120.200 -0.136 0.000 2.373 62 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 62 E C 0.255 176.737 176.600 -0.196 0.000 1.073 62 E CA -0.396 55.903 56.400 -0.170 0.000 0.894 62 E CB 0.450 30.081 29.700 -0.115 0.000 1.008 62 E HN 0.583 nan 8.360 nan 0.000 0.420 63 N N -0.344 118.206 118.700 -0.250 0.000 2.857 63 N HA -0.165 4.575 4.740 -0.000 0.000 0.242 63 N C -0.792 174.588 175.510 -0.217 0.000 0.983 63 N CA 0.938 53.865 53.050 -0.205 0.000 0.934 63 N CB -0.631 37.799 38.487 -0.096 0.000 1.115 63 N HN 0.412 nan 8.380 nan 0.000 0.593 64 T N 0.423 114.784 114.554 -0.322 0.000 2.855 64 T HA 0.630 4.980 4.350 -0.000 0.000 0.281 64 T C -0.617 173.845 174.700 -0.396 0.000 1.007 64 T CA -0.255 61.717 62.100 -0.214 0.000 1.009 64 T CB 1.347 70.133 68.868 -0.136 0.000 0.983 64 T HN 0.054 nan 8.240 nan 0.000 0.455 65 F N 3.045 122.981 119.950 -0.023 0.000 2.518 65 F HA 0.597 5.124 4.527 -0.000 0.000 0.323 65 F C -0.654 175.131 175.800 -0.025 0.000 1.129 65 F CA -1.302 56.683 58.000 -0.025 0.000 0.920 65 F CB 1.519 40.505 39.000 -0.023 0.000 1.160 65 F HN 0.342 nan 8.300 nan 0.000 0.440 66 L N 0.936 122.243 121.223 0.139 0.000 2.346 66 L HA 0.980 5.320 4.340 -0.000 0.000 0.274 66 L C -0.232 176.676 176.870 0.063 0.000 1.007 66 L CA -0.682 54.197 54.840 0.064 0.000 0.818 66 L CB 1.611 43.670 42.059 -0.001 0.000 1.284 66 L HN 0.456 nan 8.230 nan 0.000 0.424 67 S N -0.246 115.474 115.700 0.033 0.000 2.669 67 S HA 0.556 5.026 4.470 -0.000 0.000 0.266 67 S C -0.377 174.225 174.600 0.004 0.000 1.149 67 S CA 0.226 58.438 58.200 0.018 0.000 0.842 67 S CB 1.028 64.246 63.200 0.029 0.000 1.160 67 S HN 0.849 nan 8.310 nan 0.000 0.487 68 E N 0.721 120.921 120.200 0.000 0.000 3.871 68 E HA -0.288 4.062 4.350 -0.000 0.000 0.238 68 E C 0.427 177.024 176.600 -0.004 0.000 1.237 68 E CA 2.849 59.248 56.400 -0.002 0.000 2.074 68 E CB -1.514 28.185 29.700 -0.002 0.000 1.805 68 E HN 0.830 nan 8.360 nan 0.000 0.314 69 D N 0.304 120.703 120.400 -0.002 0.000 2.305 69 D HA 0.028 4.667 4.640 -0.000 0.000 0.206 69 D C 1.745 178.034 176.300 -0.019 0.000 0.974 69 D CA 0.848 54.847 54.000 -0.002 0.000 0.871 69 D CB -0.137 40.669 40.800 0.011 0.000 0.947 69 D HN 0.307 nan 8.370 nan 0.000 0.516 70 Q N 0.553 120.334 119.800 -0.032 0.000 2.096 70 Q HA -0.116 4.223 4.340 -0.000 0.000 0.204 70 Q C 2.148 178.071 176.000 -0.128 0.000 0.982 70 Q CA 1.074 56.828 55.803 -0.082 0.000 0.850 70 Q CB -0.018 28.682 28.738 -0.064 0.000 0.901 70 Q HN 0.252 nan 8.270 nan 0.000 0.422 71 V N 1.312 121.181 119.914 -0.075 0.000 2.594 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 71 V C 1.286 177.344 176.094 -0.060 0.000 1.069 71 V CA 1.760 64.020 62.300 -0.067 0.000 1.082 71 V CB -0.332 31.475 31.823 -0.027 0.000 0.680 71 V HN 0.301 nan 8.190 nan 0.000 0.469 72 D N -0.940 119.435 120.400 -0.041 0.000 2.289 72 D HA -0.061 4.579 4.640 -0.000 0.000 0.207 72 D C 2.323 178.628 176.300 0.008 0.000 0.966 72 D CA 0.461 54.455 54.000 -0.010 0.000 0.868 72 D CB -0.080 40.722 40.800 0.005 0.000 0.943 72 D HN 0.354 nan 8.370 nan 0.000 0.514 73 Q N 0.152 119.935 119.800 -0.029 0.000 2.291 73 Q HA -0.006 4.334 4.340 -0.000 0.000 0.205 73 Q C 2.261 178.290 176.000 0.048 0.000 0.970 73 Q CA 0.378 56.210 55.803 0.047 0.000 0.876 73 Q CB 0.016 28.752 28.738 -0.005 0.000 0.935 73 Q HN 0.421 nan 8.270 nan 0.000 0.455 74 L N -0.185 120.972 121.223 -0.109 0.000 2.362 74 L HA -0.051 4.289 4.340 -0.000 0.000 0.219 74 L C 2.352 179.309 176.870 0.145 0.000 1.134 74 L CA 0.622 55.459 54.840 -0.005 0.000 0.807 74 L CB -0.766 41.241 42.059 -0.088 0.000 0.927 74 L HN 0.057 nan 8.230 nan 0.000 0.447 75 A N 0.593 123.470 122.820 0.095 0.000 1.940 75 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 75 A C 2.299 179.915 177.584 0.054 0.000 1.176 75 A CA 1.410 53.486 52.037 0.066 0.000 0.631 75 A CB -0.598 18.422 19.000 0.033 0.000 0.814 75 A HN 0.392 nan 8.150 nan 0.000 0.446 76 L N -2.225 119.020 121.223 0.036 0.000 2.201 76 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 76 L C 2.080 178.794 176.870 -0.260 0.000 1.105 76 L CA 1.333 56.074 54.840 -0.164 0.000 0.775 76 L CB -0.222 41.616 42.059 -0.368 0.000 0.913 76 L HN 0.621 nan 8.230 nan 0.000 0.440 77 Y N -1.667 118.699 120.300 0.110 0.000 2.607 77 Y HA 0.320 4.869 4.550 -0.000 0.000 0.276 77 Y C 1.193 177.146 175.900 0.088 0.000 1.117 77 Y CA 0.243 58.408 58.100 0.108 0.000 1.273 77 Y CB 0.320 38.870 38.460 0.151 0.000 1.282 77 Y HN -0.035 nan 8.280 nan 0.000 0.514 78 A N 0.943 123.909 122.820 0.243 0.000 3.355 78 A HA 0.360 4.680 4.320 -0.000 0.000 0.290 78 A C -2.097 175.550 177.584 0.105 0.000 0.973 78 A CA -0.880 51.252 52.037 0.159 0.000 0.933 78 A CB -0.038 19.049 19.000 0.145 0.000 1.138 78 A HN 0.030 nan 8.150 nan 0.000 0.490 79 P HA -0.115 nan 4.420 nan 0.000 0.229 79 P C 0.634 177.958 177.300 0.040 0.000 1.160 79 P CA 1.107 64.237 63.100 0.049 0.000 0.777 79 P CB 0.359 32.078 31.700 0.032 0.000 0.814 80 Q N -0.871 118.960 119.800 0.052 0.000 2.179 80 Q HA 0.349 4.689 4.340 -0.000 0.000 0.213 80 Q C 0.572 176.615 176.000 0.071 0.000 0.833 80 Q CA -0.484 55.341 55.803 0.038 0.000 0.990 80 Q CB 0.636 29.383 28.738 0.015 0.000 1.132 80 Q HN 0.144 nan 8.270 nan 0.000 0.493 81 A N 0.512 123.386 122.820 0.091 0.000 2.346 81 A HA 0.457 4.776 4.320 -0.000 0.000 0.252 81 A C 0.072 177.700 177.584 0.074 0.000 1.089 81 A CA 0.134 52.235 52.037 0.107 0.000 0.797 81 A CB 0.583 19.629 19.000 0.077 0.000 1.047 81 A HN 0.105 nan 8.150 nan 0.000 0.494 82 T N 0.283 114.882 114.554 0.074 0.000 2.863 82 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 82 T C -0.879 173.844 174.700 0.038 0.000 1.009 82 T CA -0.359 61.772 62.100 0.051 0.000 0.989 82 T CB 1.487 70.391 68.868 0.061 0.000 1.004 82 T HN 0.449 nan 8.240 nan 0.000 0.455 83 V N 4.177 124.108 119.914 0.029 0.000 2.376 83 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 83 V C -0.346 175.770 176.094 0.037 0.000 1.015 83 V CA -0.990 61.325 62.300 0.024 0.000 0.834 83 V CB 1.206 33.037 31.823 0.014 0.000 1.001 83 V HN 0.786 nan 8.190 nan 0.000 0.428 84 N N 4.405 123.128 118.700 0.039 0.000 2.438 84 N HA 0.420 5.160 4.740 -0.000 0.000 0.282 84 N C -0.366 175.192 175.510 0.081 0.000 1.037 84 N CA -0.541 52.540 53.050 0.052 0.000 0.942 84 N CB 2.463 40.974 38.487 0.040 0.000 1.136 84 N HN 0.623 nan 8.380 nan 0.000 0.481 85 R N 2.646 123.224 120.500 0.130 0.000 2.393 85 R HA 0.549 4.889 4.340 -0.000 0.000 0.310 85 R C -1.194 175.248 176.300 0.236 0.000 0.968 85 R CA -0.394 55.875 56.100 0.282 0.000 0.867 85 R CB 0.584 31.017 30.300 0.220 0.000 1.124 85 R HN 0.461 nan 8.270 nan 0.000 0.450 86 I N 3.103 123.869 120.570 0.326 0.000 2.533 86 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 86 I C -1.231 175.018 176.117 0.219 0.000 1.056 86 I CA -0.467 60.931 61.300 0.164 0.000 1.057 86 I CB 2.347 40.369 38.000 0.038 0.000 1.240 86 I HN 0.650 nan 8.210 nan 0.000 0.423 87 D N 4.922 125.391 120.400 0.114 0.000 2.787 87 D HA 0.310 4.950 4.640 -0.000 0.000 0.246 87 D C -0.182 176.126 176.300 0.014 0.000 1.150 87 D CA -0.170 53.879 54.000 0.082 0.000 0.864 87 D CB 1.276 42.108 40.800 0.054 0.000 1.481 87 D HN 0.509 nan 8.370 nan 0.000 0.509 88 N N 3.507 122.179 118.700 -0.048 0.000 2.705 88 N HA -0.304 4.436 4.740 -0.000 0.000 0.255 88 N C -0.525 174.995 175.510 0.016 0.000 1.008 88 N CA 0.420 53.443 53.050 -0.045 0.000 0.742 88 N CB -0.485 38.036 38.487 0.056 0.000 0.906 88 N HN 0.619 nan 8.380 nan 0.000 0.541 89 Y N -3.241 117.085 120.300 0.043 0.000 4.916 89 Y HA -0.285 4.265 4.550 -0.000 0.000 0.247 89 Y C 0.294 176.215 175.900 0.036 0.000 0.962 89 Y CA 1.462 59.584 58.100 0.037 0.000 1.933 89 Y CB -1.239 37.241 38.460 0.033 0.000 1.451 89 Y HN 0.343 nan 8.280 nan 0.000 0.539 90 E N -0.040 120.218 120.200 0.096 0.000 2.222 90 E HA 0.467 4.816 4.350 -0.000 0.000 0.267 90 E C -0.316 176.319 176.600 0.058 0.000 0.884 90 E CA -0.849 55.599 56.400 0.080 0.000 0.764 90 E CB 2.230 31.974 29.700 0.073 0.000 1.169 90 E HN -0.101 nan 8.360 nan 0.000 0.413 91 V N 3.750 123.696 119.914 0.054 0.000 2.220 91 V HA -0.060 4.060 4.120 -0.000 0.000 0.236 91 V C 1.392 177.511 176.094 0.041 0.000 1.314 91 V CA 0.422 62.752 62.300 0.050 0.000 1.349 91 V CB 0.014 31.863 31.823 0.043 0.000 1.428 91 V HN 0.486 nan 8.190 nan 0.000 0.495 92 V N 3.862 123.800 119.914 0.041 0.000 3.510 92 V HA 0.348 4.468 4.120 -0.000 0.000 0.270 92 V C 1.029 177.129 176.094 0.010 0.000 1.201 92 V CA 1.296 63.607 62.300 0.018 0.000 1.166 92 V CB -0.331 31.494 31.823 0.003 0.000 0.825 92 V HN 0.797 nan 8.190 nan 0.000 0.484 93 G N 0.312 109.128 108.800 0.027 0.000 2.728 93 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 93 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 93 G C -1.340 173.580 174.900 0.034 0.000 1.398 93 G CA -0.730 44.382 45.100 0.021 0.000 1.183 93 G HN 0.184 nan 8.290 nan 0.000 0.578 94 K N 1.489 121.903 120.400 0.024 0.000 2.450 94 K HA 0.660 4.980 4.320 -0.000 0.000 0.257 94 K C -0.689 175.922 176.600 0.020 0.000 0.953 94 K CA -0.637 55.665 56.287 0.026 0.000 0.844 94 K CB 2.208 34.722 32.500 0.023 0.000 1.103 94 K HN 0.404 nan 8.250 nan 0.000 0.429 95 S N 2.103 117.817 115.700 0.022 0.000 2.638 95 S HA 0.613 5.083 4.470 -0.000 0.000 0.302 95 S C -0.980 173.630 174.600 0.016 0.000 1.096 95 S CA -0.827 57.382 58.200 0.016 0.000 0.953 95 S CB 1.055 64.264 63.200 0.015 0.000 1.107 95 S HN 0.500 nan 8.310 nan 0.000 0.503 96 R N 0.733 121.240 120.500 0.012 0.000 2.867 96 R HA 0.537 4.877 4.340 -0.000 0.000 0.268 96 R C -2.939 173.367 176.300 0.009 0.000 1.014 96 R CA -1.993 54.115 56.100 0.013 0.000 0.946 96 R CB 0.923 31.229 30.300 0.011 0.000 1.208 96 R HN 0.407 nan 8.270 nan 0.000 0.477 97 P HA 0.346 nan 4.420 nan 0.000 0.281 97 P C -0.939 176.365 177.300 0.007 0.000 1.264 97 P CA -0.505 62.600 63.100 0.008 0.000 0.824 97 P CB 1.102 32.809 31.700 0.012 0.000 1.092 98 S N 0.389 116.092 115.700 0.005 0.000 2.546 98 S HA 0.402 4.872 4.470 -0.000 0.000 0.274 98 S C -1.023 173.579 174.600 0.003 0.000 1.121 98 S CA -0.555 57.646 58.200 0.002 0.000 0.887 98 S CB 0.567 63.767 63.200 0.000 0.000 1.094 98 S HN 0.222 nan 8.310 nan 0.000 0.474 99 L N 4.951 126.171 121.223 -0.004 0.000 2.584 99 L HA 0.220 4.560 4.340 -0.000 0.000 0.272 99 L C -1.390 175.485 176.870 0.008 0.000 1.195 99 L CA -0.752 54.086 54.840 -0.003 0.000 0.920 99 L CB -0.589 41.458 42.059 -0.021 0.000 1.173 99 L HN 0.512 nan 8.230 nan 0.000 0.489 100 P HA 0.142 nan 4.420 nan 0.000 0.307 100 P C 0.052 177.368 177.300 0.028 0.000 1.306 100 P CA -0.273 62.844 63.100 0.028 0.000 0.742 100 P CB 0.655 32.381 31.700 0.044 0.000 1.349 101 E N -1.541 118.678 120.200 0.031 0.000 2.489 101 E HA 0.207 4.556 4.350 -0.000 0.000 0.204 101 E C 0.617 177.244 176.600 0.046 0.000 1.006 101 E CA -0.257 56.161 56.400 0.030 0.000 0.936 101 E CB 0.647 30.358 29.700 0.018 0.000 1.002 101 E HN 0.214 nan 8.360 nan 0.000 0.488 102 R N 0.764 121.301 120.500 0.062 0.000 2.584 102 R HA 0.499 4.839 4.340 -0.000 0.000 0.276 102 R C -1.610 174.760 176.300 0.117 0.000 1.046 102 R CA -0.557 55.592 56.100 0.081 0.000 0.906 102 R CB 1.872 32.203 30.300 0.053 0.000 1.215 102 R HN 0.058 nan 8.270 nan 0.000 0.449 103 I N 3.151 123.824 120.570 0.172 0.000 2.437 103 I HA 0.248 4.418 4.170 -0.000 0.000 0.279 103 I C -0.905 175.346 176.117 0.223 0.000 1.028 103 I CA -0.662 60.761 61.300 0.206 0.000 1.142 103 I CB 1.775 39.908 38.000 0.222 0.000 1.266 103 I HN 0.476 nan 8.210 nan 0.000 0.461 104 D N 5.291 125.800 120.400 0.181 0.000 2.253 104 D HA 0.331 4.971 4.640 -0.000 0.000 0.249 104 D C 0.759 177.153 176.300 0.158 0.000 1.049 104 D CA -0.004 54.089 54.000 0.156 0.000 0.929 104 D CB 0.661 41.528 40.800 0.111 0.000 1.176 104 D HN 0.470 nan 8.370 nan 0.000 0.437 105 N N 0.003 118.786 118.700 0.138 0.000 2.804 105 N HA -0.225 4.515 4.740 -0.000 0.000 0.220 105 N C 1.056 176.606 175.510 0.066 0.000 0.878 105 N CA 0.969 54.076 53.050 0.095 0.000 1.387 105 N CB -0.759 37.768 38.487 0.066 0.000 0.940 105 N HN 0.257 nan 8.380 nan 0.000 0.592 106 V N 1.168 121.118 119.914 0.061 0.000 3.052 106 V HA 0.122 4.242 4.120 -0.000 0.000 0.254 106 V C 1.277 177.382 176.094 0.019 0.000 1.100 106 V CA 0.849 63.127 62.300 -0.036 0.000 1.112 106 V CB -0.013 31.735 31.823 -0.126 0.000 0.738 106 V HN 0.124 nan 8.190 nan 0.000 0.469 107 L N -1.141 120.143 121.223 0.102 0.000 2.416 107 L HA 0.544 4.884 4.340 -0.000 0.000 0.263 107 L C -0.654 176.295 176.870 0.131 0.000 1.065 107 L CA -0.449 54.424 54.840 0.054 0.000 0.798 107 L CB 1.712 43.711 42.059 -0.100 0.000 1.267 107 L HN -0.227 nan 8.230 nan 0.000 0.467 108 V N -0.033 119.923 119.914 0.069 0.000 2.623 108 V HA 0.172 4.292 4.120 -0.000 0.000 0.304 108 V C -0.585 175.597 176.094 0.146 0.000 1.054 108 V CA -0.847 61.539 62.300 0.144 0.000 0.882 108 V CB 1.893 33.776 31.823 0.099 0.000 1.002 108 V HN 0.863 nan 8.190 nan 0.000 0.424 109 C N 8.589 128.072 119.300 0.304 0.000 2.633 109 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 109 C C -0.220 174.830 174.990 0.099 0.000 1.393 109 C CA -0.671 58.539 59.018 0.320 0.000 1.700 109 C CB 0.351 28.267 27.740 0.292 0.000 2.541 109 C HN 0.823 nan 8.230 nan 0.000 0.603 110 P HA -0.037 nan 4.420 nan 0.000 0.241 110 P C -0.073 177.109 177.300 -0.196 0.000 1.191 110 P CA 0.648 63.546 63.100 -0.337 0.000 0.771 110 P CB -0.188 31.148 31.700 -0.607 0.000 0.929 111 N N 1.050 119.744 118.700 -0.009 0.000 2.401 111 N HA 0.031 4.770 4.740 -0.000 0.000 0.255 111 N C 1.015 176.659 175.510 0.224 0.000 1.110 111 N CA 0.034 53.211 53.050 0.212 0.000 0.949 111 N CB 0.402 39.158 38.487 0.449 0.000 1.110 111 N HN -0.129 nan 8.380 nan 0.000 0.490 112 S N 2.577 118.328 115.700 0.085 0.000 2.474 112 S HA -0.116 4.353 4.470 -0.000 0.000 0.235 112 S C 1.324 175.970 174.600 0.077 0.000 0.997 112 S CA 0.477 58.666 58.200 -0.019 0.000 0.949 112 S CB -0.188 62.968 63.200 -0.073 0.000 0.766 112 S HN 0.615 nan 8.310 nan 0.000 0.517 113 N N 0.773 119.546 118.700 0.122 0.000 2.398 113 N HA 0.107 4.847 4.740 -0.000 0.000 0.188 113 N C 0.126 175.723 175.510 0.144 0.000 1.122 113 N CA -0.273 52.843 53.050 0.110 0.000 0.866 113 N CB -0.319 38.218 38.487 0.084 0.000 0.970 113 N HN 0.493 nan 8.380 nan 0.000 0.462 114 C N 0.245 119.673 119.300 0.213 0.000 2.657 114 C HA 0.108 4.568 4.460 -0.000 0.000 0.420 114 C C 2.211 177.230 174.990 0.050 0.000 1.323 114 C CA -0.613 58.479 59.018 0.123 0.000 1.894 114 C CB -0.942 26.864 27.740 0.110 0.000 2.681 114 C HN 0.467 nan 8.230 nan 0.000 0.613 115 I N 4.241 124.775 120.570 -0.061 0.000 2.928 115 I HA -0.048 4.122 4.170 -0.000 0.000 0.266 115 I C 2.406 178.367 176.117 -0.259 0.000 1.234 115 I CA 1.887 63.117 61.300 -0.116 0.000 1.483 115 I CB 0.011 37.944 38.000 -0.112 0.000 1.097 115 I HN 0.887 nan 8.210 nan 0.000 0.455 116 S N -1.244 114.204 115.700 -0.420 0.000 2.469 116 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 116 S C 1.818 176.182 174.600 -0.394 0.000 0.998 116 S CA 1.172 59.059 58.200 -0.521 0.000 0.957 116 S CB -0.970 61.946 63.200 -0.474 0.000 0.764 116 S HN 0.615 nan 8.310 nan 0.000 0.514 117 H N 1.965 120.987 119.070 -0.081 0.000 2.276 117 H HA 0.235 4.791 4.556 -0.000 0.000 0.301 117 H C 2.529 177.826 175.328 -0.051 0.000 1.073 117 H CA 1.445 57.466 56.048 -0.044 0.000 1.311 117 H CB -0.406 29.340 29.762 -0.026 0.000 1.379 117 H HN 0.558 nan 8.280 nan 0.000 0.494 118 A N 0.549 123.394 122.820 0.042 0.000 2.168 118 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 118 A C 0.553 178.117 177.584 -0.033 0.000 1.152 118 A CA 0.761 52.802 52.037 0.007 0.000 0.716 118 A CB 0.118 19.120 19.000 0.003 0.000 0.794 118 A HN 0.298 nan 8.150 nan 0.000 0.465 119 E N -0.434 119.720 120.200 -0.077 0.000 2.299 119 E HA 0.296 4.646 4.350 -0.000 0.000 0.265 119 E C -2.522 174.037 176.600 -0.069 0.000 0.911 119 E CA -2.153 54.200 56.400 -0.080 0.000 0.789 119 E CB 0.807 30.434 29.700 -0.122 0.000 1.246 119 E HN -0.003 nan 8.360 nan 0.000 0.427 120 P HA 0.007 nan 4.420 nan 0.000 0.246 120 P C -0.051 177.237 177.300 -0.020 0.000 1.675 120 P CA 0.302 63.386 63.100 -0.026 0.000 0.908 120 P CB -0.515 31.176 31.700 -0.014 0.000 1.890 121 V N -3.353 116.536 119.914 -0.041 0.000 2.914 121 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 121 V C -0.032 176.067 176.094 0.008 0.000 1.084 121 V CA -1.004 61.295 62.300 -0.003 0.000 0.963 121 V CB 1.976 33.787 31.823 -0.021 0.000 1.025 121 V HN -0.031 nan 8.190 nan 0.000 0.432 122 S N 2.355 118.094 115.700 0.065 0.000 2.562 122 S HA 0.520 4.990 4.470 -0.000 0.000 0.275 122 S C 0.452 175.126 174.600 0.122 0.000 1.281 122 S CA -0.175 58.070 58.200 0.074 0.000 1.045 122 S CB 1.122 64.366 63.200 0.074 0.000 0.962 122 S HN 1.348 nan 8.310 nan 0.000 0.503 123 S N 1.921 117.687 115.700 0.109 0.000 2.579 123 S HA 0.521 4.991 4.470 -0.000 0.000 0.275 123 S C 0.015 174.676 174.600 0.101 0.000 1.345 123 S CA -0.596 57.683 58.200 0.132 0.000 1.031 123 S CB 0.898 64.232 63.200 0.223 0.000 0.892 123 S HN 0.578 nan 8.310 nan 0.000 0.529 124 S N 0.698 116.351 115.700 -0.078 0.000 2.543 124 S HA 0.672 5.142 4.470 -0.000 0.000 0.273 124 S C -1.991 172.358 174.600 -0.417 0.000 1.152 124 S CA -0.744 57.401 58.200 -0.091 0.000 0.910 124 S CB 0.408 63.541 63.200 -0.111 0.000 1.105 124 S HN 0.591 nan 8.310 nan 0.000 0.465 125 F N 2.316 122.295 119.950 0.050 0.000 2.557 125 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 125 F C 0.409 176.230 175.800 0.034 0.000 1.141 125 F CA -0.596 57.438 58.000 0.056 0.000 0.922 125 F CB 1.925 40.975 39.000 0.084 0.000 1.194 125 F HN 0.718 nan 8.300 nan 0.000 0.443 126 A N 3.292 126.188 122.820 0.126 0.000 2.409 126 A HA 0.597 4.916 4.320 -0.000 0.000 0.267 126 A C -0.378 177.280 177.584 0.125 0.000 1.127 126 A CA -0.368 51.722 52.037 0.089 0.000 0.795 126 A CB 0.181 19.202 19.000 0.036 0.000 1.061 126 A HN 0.553 nan 8.150 nan 0.000 0.502 127 V N 3.390 123.359 119.914 0.092 0.000 2.686 127 V HA 0.692 4.812 4.120 -0.000 0.000 0.295 127 V C 0.420 176.533 176.094 0.032 0.000 1.057 127 V CA -0.062 62.277 62.300 0.065 0.000 1.012 127 V CB 1.186 33.038 31.823 0.049 0.000 1.006 127 V HN 1.199 nan 8.190 nan 0.000 0.477 128 R N 1.946 122.452 120.500 0.010 0.000 2.728 128 R HA 0.599 4.939 4.340 -0.000 0.000 0.274 128 R C -0.871 175.415 176.300 -0.024 0.000 1.030 128 R CA -1.198 54.900 56.100 -0.005 0.000 0.876 128 R CB 0.744 31.046 30.300 0.003 0.000 1.259 128 R HN 0.393 nan 8.270 nan 0.000 0.468 129 K N 1.575 121.961 120.400 -0.023 0.000 5.420 129 K HA -0.160 4.160 4.320 -0.000 0.000 0.407 129 K C -0.816 175.755 176.600 -0.048 0.000 1.074 129 K CA 0.289 56.559 56.287 -0.029 0.000 1.247 129 K CB -0.240 32.247 32.500 -0.021 0.000 1.725 129 K HN 0.614 nan 8.250 nan 0.000 0.408 130 R N 1.348 121.823 120.500 -0.043 0.000 2.698 130 R HA 0.018 4.358 4.340 -0.000 0.000 0.266 130 R C 1.420 177.692 176.300 -0.048 0.000 1.026 130 R CA 0.740 56.810 56.100 -0.051 0.000 1.102 130 R CB 0.179 30.458 30.300 -0.034 0.000 0.978 130 R HN 0.721 nan 8.270 nan 0.000 0.436 131 A N 2.226 125.011 122.820 -0.058 0.000 2.477 131 A HA -0.329 3.991 4.320 -0.000 0.000 0.330 131 A C 1.103 178.674 177.584 -0.022 0.000 1.481 131 A CA 2.213 54.225 52.037 -0.041 0.000 1.208 131 A CB -1.418 17.567 19.000 -0.025 0.000 0.778 131 A HN 0.951 nan 8.150 nan 0.000 0.440 132 N N -2.174 116.513 118.700 -0.021 0.000 2.368 132 N HA 0.347 5.087 4.740 -0.000 0.000 0.178 132 N C -0.443 175.070 175.510 0.005 0.000 1.076 132 N CA 0.705 53.752 53.050 -0.005 0.000 0.889 132 N CB 0.330 38.814 38.487 -0.005 0.000 1.040 132 N HN 0.312 nan 8.380 nan 0.000 0.463 133 D N 0.179 120.568 120.400 -0.018 0.000 3.488 133 D HA -0.021 4.619 4.640 -0.000 0.000 0.119 133 D C -0.965 175.306 176.300 -0.048 0.000 0.791 133 D CA -0.209 53.778 54.000 -0.022 0.000 2.021 133 D CB -0.645 40.226 40.800 0.118 0.000 0.649 133 D HN 0.113 nan 8.370 nan 0.000 0.901 134 I N 0.266 120.699 120.570 -0.229 0.000 3.099 134 I HA -0.082 4.088 4.170 -0.000 0.000 0.255 134 I C 1.055 177.147 176.117 -0.041 0.000 0.976 134 I CA 1.179 62.334 61.300 -0.242 0.000 2.390 134 I CB -1.306 36.377 38.000 -0.528 0.000 0.873 134 I HN 0.444 nan 8.210 nan 0.000 0.376 135 A N 8.272 131.095 122.820 0.005 0.000 2.337 135 A HA 0.865 5.185 4.320 -0.000 0.000 0.329 135 A C -0.377 177.257 177.584 0.084 0.000 1.146 135 A CA -0.674 51.403 52.037 0.067 0.000 0.800 135 A CB 1.399 20.428 19.000 0.048 0.000 1.220 135 A HN 0.666 nan 8.150 nan 0.000 0.472 136 L N 1.939 123.250 121.223 0.147 0.000 2.376 136 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 136 L C -0.065 177.032 176.870 0.379 0.000 0.987 136 L CA -0.440 54.539 54.840 0.232 0.000 0.828 136 L CB 1.964 44.085 42.059 0.103 0.000 1.249 136 L HN 0.793 nan 8.230 nan 0.000 0.409 137 K N 2.948 123.557 120.400 0.348 0.000 2.235 137 K HA 0.353 4.672 4.320 -0.000 0.000 0.266 137 K C -0.650 176.024 176.600 0.124 0.000 0.980 137 K CA -0.528 55.891 56.287 0.221 0.000 0.849 137 K CB 1.648 34.185 32.500 0.062 0.000 1.098 137 K HN 0.664 nan 8.250 nan 0.000 0.445 138 C N 4.955 124.271 119.300 0.026 0.000 2.653 138 C HA 0.075 4.535 4.460 -0.000 0.000 0.421 138 C C 1.914 176.740 174.990 -0.273 0.000 1.334 138 C CA -0.055 58.715 59.018 -0.414 0.000 1.885 138 C CB -0.083 27.605 27.740 -0.087 0.000 2.645 138 C HN 1.152 nan 8.230 nan 0.000 0.601 139 K N 2.982 123.139 120.400 -0.406 0.000 2.032 139 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 139 K C 1.081 177.436 176.600 -0.408 0.000 1.048 139 K CA 2.251 58.291 56.287 -0.410 0.000 0.927 139 K CB -0.220 31.924 32.500 -0.594 0.000 0.712 139 K HN 0.889 nan 8.250 nan 0.000 0.441 140 Y N 0.138 120.349 120.300 -0.149 0.000 2.163 140 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 140 Y C 2.743 178.607 175.900 -0.060 0.000 1.112 140 Y CA 1.149 59.193 58.100 -0.094 0.000 1.104 140 Y CB -0.584 37.818 38.460 -0.096 0.000 1.016 140 Y HN 0.385 nan 8.280 nan 0.000 0.497 141 C N -0.268 119.105 119.300 0.122 0.000 2.618 141 C HA 0.226 4.686 4.460 -0.000 0.000 0.264 141 C C 0.734 175.745 174.990 0.036 0.000 1.334 141 C CA -0.249 58.822 59.018 0.088 0.000 1.731 141 C CB -1.401 26.416 27.740 0.128 0.000 1.852 141 C HN 0.632 nan 8.230 nan 0.000 0.566 142 E N 0.599 120.798 120.200 -0.000 0.000 2.440 142 E HA -0.178 4.172 4.350 -0.000 0.000 0.246 142 E C -0.559 176.001 176.600 -0.066 0.000 1.165 142 E CA 0.573 56.950 56.400 -0.037 0.000 0.726 142 E CB -0.799 28.879 29.700 -0.038 0.000 1.271 142 E HN 0.684 nan 8.360 nan 0.000 0.397 143 K N 1.121 121.467 120.400 -0.091 0.000 2.156 143 K HA 0.340 4.660 4.320 -0.000 0.000 0.271 143 K C -0.026 176.285 176.600 -0.481 0.000 0.995 143 K CA -0.324 55.779 56.287 -0.308 0.000 0.890 143 K CB 1.454 33.725 32.500 -0.382 0.000 1.073 143 K HN 0.174 nan 8.250 nan 0.000 0.454 144 E N 2.690 122.585 120.200 -0.508 0.000 2.151 144 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 144 E C -1.119 175.208 176.600 -0.455 0.000 0.936 144 E CA -0.447 55.756 56.400 -0.329 0.000 0.777 144 E CB 0.631 30.249 29.700 -0.137 0.000 1.108 144 E HN 0.246 nan 8.360 nan 0.000 0.401 145 F N 1.016 121.026 119.950 0.100 0.000 2.639 145 F HA 0.382 4.909 4.527 0.000 0.000 0.339 145 F C 0.548 176.380 175.800 0.054 0.000 1.071 145 F CA -0.973 57.067 58.000 0.067 0.000 0.994 145 F CB 1.643 40.679 39.000 0.061 0.000 1.341 145 F HN 0.250 nan 8.300 nan 0.000 0.498 146 S N 0.353 116.203 115.700 0.251 0.000 2.537 146 S HA 0.126 4.596 4.470 -0.000 0.000 0.275 146 S C 1.243 175.935 174.600 0.154 0.000 1.272 146 S CA -0.582 57.723 58.200 0.175 0.000 1.050 146 S CB 0.191 63.457 63.200 0.110 0.000 0.961 146 S HN 0.757 nan 8.310 nan 0.000 0.496 147 H N 5.955 125.026 119.070 0.002 0.000 2.319 147 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 147 H C 1.573 176.857 175.328 -0.074 0.000 1.097 147 H CA 2.244 58.257 56.048 -0.059 0.000 1.285 147 H CB -1.114 28.602 29.762 -0.077 0.000 1.368 147 H HN 0.784 nan 8.280 nan 0.000 0.495 148 N N 1.666 119.925 118.700 -0.735 0.000 2.137 148 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 148 N C 2.030 177.404 175.510 -0.226 0.000 1.017 148 N CA 1.666 54.415 53.050 -0.502 0.000 0.859 148 N CB -0.788 37.454 38.487 -0.408 0.000 1.002 148 N HN 0.286 nan 8.380 nan 0.000 0.428 149 V N 1.547 121.379 119.914 -0.136 0.000 2.261 149 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 149 V C 2.729 178.736 176.094 -0.146 0.000 1.047 149 V CA 1.191 63.431 62.300 -0.099 0.000 1.015 149 V CB -0.462 31.346 31.823 -0.024 0.000 0.642 149 V HN 0.107 nan 8.190 nan 0.000 0.446 150 V N -0.401 119.412 119.914 -0.168 0.000 2.490 150 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 150 V C 2.222 178.210 176.094 -0.176 0.000 1.061 150 V CA 1.726 63.886 62.300 -0.233 0.000 1.064 150 V CB -0.516 31.109 31.823 -0.330 0.000 0.670 150 V HN 0.442 nan 8.190 nan 0.000 0.461 151 L N -0.326 120.803 121.223 -0.156 0.000 2.376 151 L HA -0.016 4.323 4.340 -0.000 0.000 0.219 151 L C 2.515 179.335 176.870 -0.084 0.000 1.133 151 L CA 0.989 55.759 54.840 -0.116 0.000 0.816 151 L CB -0.487 41.481 42.059 -0.152 0.000 0.933 151 L HN 0.338 nan 8.230 nan 0.000 0.449 152 A N -0.409 122.352 122.820 -0.097 0.000 1.872 152 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 152 A C 0.879 178.430 177.584 -0.056 0.000 1.187 152 A CA 1.534 53.530 52.037 -0.069 0.000 0.614 152 A CB -0.167 18.788 19.000 -0.073 0.000 0.826 152 A HN 0.548 nan 8.150 nan 0.000 0.442 153 N N 0.000 118.655 118.700 -0.074 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 153 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667