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 3ccu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.056 120.549 120.500 -0.011 0.000 2.787 2 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 2 R C -0.044 176.245 176.300 -0.018 0.000 0.993 2 R CA -0.977 55.117 56.100 -0.009 0.000 0.993 2 R CB 1.389 31.690 30.300 0.002 0.000 1.155 2 R HN 0.351 nan 8.270 nan 0.000 0.486 3 R N 2.301 122.790 120.500 -0.019 0.000 2.570 3 R HA 0.073 4.413 4.340 -0.000 0.000 0.277 3 R C 0.673 176.959 176.300 -0.024 0.000 1.039 3 R CA 0.085 56.166 56.100 -0.032 0.000 1.065 3 R CB -0.179 30.100 30.300 -0.035 0.000 0.964 3 R HN 0.595 nan 8.270 nan 0.000 0.428 4 I N -0.984 119.563 120.570 -0.038 0.000 3.211 4 I HA -0.007 4.162 4.170 -0.000 0.000 0.297 4 I C 1.660 177.774 176.117 -0.005 0.000 1.095 4 I CA -0.560 60.736 61.300 -0.007 0.000 1.239 4 I CB 0.505 38.484 38.000 -0.034 0.000 1.455 4 I HN 0.567 nan 8.210 nan 0.000 0.630 5 Q N 2.010 121.832 119.800 0.037 0.000 2.096 5 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 5 Q C 1.950 177.909 176.000 -0.069 0.000 0.982 5 Q CA 2.320 58.141 55.803 0.030 0.000 0.850 5 Q CB -0.476 28.316 28.738 0.091 0.000 0.901 5 Q HN 1.046 nan 8.270 nan 0.000 0.422 6 G N -0.026 108.742 108.800 -0.053 0.000 2.462 6 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 6 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 6 G C 1.120 175.926 174.900 -0.155 0.000 1.121 6 G CA 0.748 45.791 45.100 -0.095 0.000 0.758 6 G HN 0.434 nan 8.290 nan 0.000 0.559 7 Q N -0.661 119.055 119.800 -0.140 0.000 2.212 7 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 7 Q C 2.796 178.676 176.000 -0.200 0.000 0.950 7 Q CA 0.387 56.105 55.803 -0.141 0.000 0.863 7 Q CB 0.035 28.715 28.738 -0.095 0.000 0.944 7 Q HN 0.201 nan 8.270 nan 0.000 0.465 8 R N 0.737 121.083 120.500 -0.257 0.000 2.092 8 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 8 R C 2.045 177.926 176.300 -0.698 0.000 1.119 8 R CA 1.147 57.047 56.100 -0.334 0.000 0.970 8 R CB -0.208 29.975 30.300 -0.194 0.000 0.864 8 R HN 0.147 nan 8.270 nan 0.000 0.440 9 R N -0.817 119.076 120.500 -1.013 0.000 2.115 9 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 9 R C 2.263 178.314 176.300 -0.416 0.000 1.133 9 R CA 1.804 57.303 56.100 -1.001 0.000 0.935 9 R CB -1.007 28.978 30.300 -0.525 0.000 0.853 9 R HN 0.437 nan 8.270 nan 0.000 0.433 10 G N 0.752 109.397 108.800 -0.258 0.000 2.485 10 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 10 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 10 G C 1.294 176.136 174.900 -0.096 0.000 1.115 10 G CA 0.703 45.722 45.100 -0.134 0.000 0.751 10 G HN 0.343 nan 8.290 nan 0.000 0.567 11 R N -0.044 120.388 120.500 -0.113 0.000 2.237 11 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 11 R C 1.903 178.199 176.300 -0.008 0.000 1.080 11 R CA 0.461 56.531 56.100 -0.050 0.000 0.995 11 R CB -0.232 30.045 30.300 -0.038 0.000 0.875 11 R HN 0.394 nan 8.270 nan 0.000 0.462 12 G N 1.930 110.730 108.800 -0.000 0.000 2.221 12 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.265 12 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.265 12 G C 0.318 175.283 174.900 0.109 0.000 1.041 12 G CA 0.569 45.706 45.100 0.062 0.000 0.807 12 G HN 0.476 nan 8.290 nan 0.000 0.502 13 T N -2.724 111.936 114.554 0.178 0.000 2.766 13 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 13 T C 1.653 176.436 174.700 0.139 0.000 1.024 13 T CA 0.735 62.929 62.100 0.157 0.000 1.018 13 T CB 1.519 70.496 68.868 0.182 0.000 1.002 13 T HN 0.745 nan 8.240 nan 0.000 0.532 14 S N 0.718 116.452 115.700 0.056 0.000 2.380 14 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 14 S C 2.145 176.725 174.600 -0.033 0.000 1.050 14 S CA 2.375 60.579 58.200 0.005 0.000 1.100 14 S CB -1.488 61.699 63.200 -0.020 0.000 0.984 14 S HN 0.875 nan 8.310 nan 0.000 0.434 15 T N 0.789 115.275 114.554 -0.113 0.000 2.721 15 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 15 T C 1.235 175.682 174.700 -0.422 0.000 1.038 15 T CA 1.918 63.822 62.100 -0.326 0.000 1.145 15 T CB -0.491 68.042 68.868 -0.558 0.000 0.858 15 T HN 0.545 nan 8.240 nan 0.000 0.459 16 F N 0.204 120.162 119.950 0.014 0.000 2.754 16 F HA 0.297 4.824 4.527 -0.000 0.000 0.297 16 F C 1.531 177.340 175.800 0.015 0.000 1.122 16 F CA -0.314 57.697 58.000 0.018 0.000 1.400 16 F CB 0.025 39.034 39.000 0.015 0.000 1.117 16 F HN -0.193 nan 8.300 nan 0.000 0.587 17 R N 0.807 121.388 120.500 0.135 0.000 2.615 17 R HA 0.547 4.887 4.340 -0.000 0.000 0.270 17 R C 0.022 176.342 176.300 0.034 0.000 1.081 17 R CA -0.268 55.879 56.100 0.078 0.000 1.154 17 R CB 0.610 30.936 30.300 0.044 0.000 1.063 17 R HN 0.078 nan 8.270 nan 0.000 0.519 18 A N 2.744 125.571 122.820 0.011 0.000 2.304 18 A HA 0.326 4.646 4.320 -0.000 0.000 0.301 18 A C -1.948 175.528 177.584 -0.180 0.000 1.132 18 A CA -1.529 50.478 52.037 -0.049 0.000 0.819 18 A CB 0.380 19.389 19.000 0.014 0.000 1.094 18 A HN 0.548 nan 8.150 nan 0.000 0.492 19 P HA 0.052 nan 4.420 nan 0.000 0.238 19 P C 0.567 177.467 177.300 -0.666 0.000 1.714 19 P CA 0.161 63.087 63.100 -0.291 0.000 0.908 19 P CB -0.154 31.392 31.700 -0.257 0.000 1.893 20 S N 1.321 116.708 115.700 -0.521 0.000 2.380 20 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 20 S C 1.797 176.280 174.600 -0.194 0.000 1.043 20 S CA 1.716 59.648 58.200 -0.447 0.000 1.038 20 S CB -1.096 62.037 63.200 -0.111 0.000 0.872 20 S HN 0.636 nan 8.310 nan 0.000 0.456 21 H N 0.685 119.648 119.070 -0.179 0.000 2.543 21 H HA 0.113 4.669 4.556 -0.000 0.000 0.286 21 H C 1.518 176.817 175.328 -0.048 0.000 1.037 21 H CA 0.961 56.961 56.048 -0.080 0.000 1.250 21 H CB -0.326 29.399 29.762 -0.062 0.000 1.373 21 H HN 0.341 nan 8.280 nan 0.000 0.580 22 R N -0.348 119.822 120.500 -0.548 0.000 2.397 22 R HA 0.185 4.525 4.340 -0.000 0.000 0.241 22 R C -0.279 176.041 176.300 0.034 0.000 0.914 22 R CA -0.246 55.658 56.100 -0.327 0.000 1.071 22 R CB 0.483 30.531 30.300 -0.420 0.000 1.116 22 R HN 0.309 nan 8.270 nan 0.000 0.524 23 Y N 0.695 120.933 120.300 -0.103 0.000 2.299 23 Y HA 0.071 4.621 4.550 -0.000 0.000 0.326 23 Y C 1.399 177.271 175.900 -0.046 0.000 1.164 23 Y CA -0.644 57.417 58.100 -0.064 0.000 1.234 23 Y CB 1.417 39.850 38.460 -0.045 0.000 1.219 23 Y HN -0.132 nan 8.280 nan 0.000 0.497 24 K N 2.384 122.831 120.400 0.077 0.000 1.974 24 K HA 0.137 4.457 4.320 -0.000 0.000 0.211 24 K C -0.005 176.605 176.600 0.016 0.000 1.039 24 K CA 0.969 57.269 56.287 0.022 0.000 0.947 24 K CB 0.047 32.534 32.500 -0.022 0.000 0.735 24 K HN 0.649 nan 8.250 nan 0.000 0.441 25 A N 0.948 123.757 122.820 -0.017 0.000 2.572 25 A HA 0.229 4.549 4.320 -0.000 0.000 0.295 25 A C -1.785 175.778 177.584 -0.034 0.000 1.072 25 A CA -0.675 51.355 52.037 -0.012 0.000 0.691 25 A CB 1.561 20.556 19.000 -0.009 0.000 1.291 25 A HN 0.242 nan 8.150 nan 0.000 0.404 26 D N 1.890 122.278 120.400 -0.020 0.000 2.558 26 D HA 0.335 4.975 4.640 -0.000 0.000 0.221 26 D C -0.171 176.099 176.300 -0.051 0.000 1.143 26 D CA -0.145 53.834 54.000 -0.034 0.000 1.010 26 D CB -0.605 40.185 40.800 -0.017 0.000 1.068 26 D HN 0.419 nan 8.370 nan 0.000 0.511 27 L N 2.943 124.125 121.223 -0.068 0.000 2.921 27 L HA 0.002 4.342 4.340 -0.000 0.000 0.299 27 L C 0.618 177.417 176.870 -0.118 0.000 1.120 27 L CA 0.722 55.517 54.840 -0.075 0.000 1.158 27 L CB -0.608 41.401 42.059 -0.084 0.000 1.518 27 L HN 0.342 nan 8.230 nan 0.000 0.433 28 E N 0.957 121.099 120.200 -0.097 0.000 2.244 28 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 28 E C -0.568 175.984 176.600 -0.082 0.000 0.914 28 E CA -1.127 55.186 56.400 -0.145 0.000 0.794 28 E CB 1.570 31.217 29.700 -0.089 0.000 1.210 28 E HN 0.328 nan 8.360 nan 0.000 0.414 29 H N 1.595 120.653 119.070 -0.020 0.000 2.815 29 H HA 0.087 4.643 4.556 -0.000 0.000 0.350 29 H C 0.340 175.639 175.328 -0.048 0.000 1.080 29 H CA 0.424 56.461 56.048 -0.019 0.000 1.433 29 H CB 0.425 30.177 29.762 -0.018 0.000 1.432 29 H HN 0.240 nan 8.280 nan 0.000 0.592 30 R N 1.757 122.291 120.500 0.057 0.000 2.738 30 R HA 0.097 4.437 4.340 -0.000 0.000 0.268 30 R C -0.049 176.207 176.300 -0.074 0.000 1.062 30 R CA -0.124 55.919 56.100 -0.095 0.000 1.158 30 R CB 0.604 30.714 30.300 -0.316 0.000 1.046 30 R HN 0.551 nan 8.270 nan 0.000 0.493 31 K N 1.000 121.341 120.400 -0.097 0.000 2.159 31 K HA 0.410 4.730 4.320 -0.000 0.000 0.266 31 K C -1.142 175.405 176.600 -0.087 0.000 0.975 31 K CA -0.614 55.632 56.287 -0.069 0.000 0.865 31 K CB 2.026 34.496 32.500 -0.050 0.000 1.087 31 K HN 0.175 nan 8.250 nan 0.000 0.446 32 V N 2.624 122.501 119.914 -0.063 0.000 2.841 32 V HA 0.096 4.216 4.120 -0.000 0.000 0.310 32 V C 0.168 176.240 176.094 -0.036 0.000 1.090 32 V CA -0.781 61.485 62.300 -0.057 0.000 0.930 32 V CB 1.856 33.645 31.823 -0.055 0.000 1.014 32 V HN 0.750 nan 8.190 nan 0.000 0.425 33 E N 1.629 121.811 120.200 -0.030 0.000 2.047 33 E HA 0.102 4.452 4.350 -0.000 0.000 0.191 33 E C 0.272 176.862 176.600 -0.016 0.000 0.987 33 E CA 1.378 57.765 56.400 -0.020 0.000 0.799 33 E CB 0.111 29.801 29.700 -0.017 0.000 0.752 33 E HN 0.827 nan 8.360 nan 0.000 0.449 34 D N -5.174 115.216 120.400 -0.016 0.000 3.035 34 D HA 0.298 4.938 4.640 -0.000 0.000 0.341 34 D C 0.410 176.704 176.300 -0.010 0.000 1.425 34 D CA 0.649 54.642 54.000 -0.012 0.000 0.767 34 D CB -0.205 40.591 40.800 -0.008 0.000 1.360 34 D HN 0.165 nan 8.370 nan 0.000 0.469 35 G N 0.526 109.322 108.800 -0.006 0.000 2.507 35 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.240 35 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.240 35 G C 0.859 175.758 174.900 -0.002 0.000 1.119 35 G CA 1.729 46.827 45.100 -0.004 0.000 0.664 35 G HN 1.603 nan 8.290 nan 0.000 0.516 36 D N -2.213 118.184 120.400 -0.005 0.000 2.136 36 D HA -0.244 4.396 4.640 -0.000 0.000 0.181 36 D C 1.050 177.355 176.300 0.007 0.000 1.459 36 D CA 2.365 56.364 54.000 -0.002 0.000 1.512 36 D CB -1.952 38.849 40.800 0.001 0.000 1.370 36 D HN 1.894 nan 8.370 nan 0.000 0.544 37 V N -0.036 119.884 119.914 0.009 0.000 2.589 37 V HA 0.228 4.348 4.120 -0.000 0.000 0.232 37 V C 0.324 176.435 176.094 0.028 0.000 1.131 37 V CA 0.304 62.615 62.300 0.018 0.000 1.300 37 V CB -0.888 30.944 31.823 0.014 0.000 1.254 37 V HN 0.315 nan 8.190 nan 0.000 0.485 38 I N 3.295 123.894 120.570 0.048 0.000 2.599 38 I HA 0.807 4.977 4.170 -0.000 0.000 0.285 38 I C -0.015 176.202 176.117 0.168 0.000 1.168 38 I CA -0.229 61.124 61.300 0.088 0.000 1.060 38 I CB 1.452 39.464 38.000 0.019 0.000 1.249 38 I HN 0.697 nan 8.210 nan 0.000 0.442 39 A N 4.180 127.128 122.820 0.215 0.000 2.527 39 A HA 1.047 5.367 4.320 -0.000 0.000 0.293 39 A C -0.501 177.165 177.584 0.136 0.000 1.117 39 A CA -0.417 51.723 52.037 0.171 0.000 0.723 39 A CB 2.276 21.318 19.000 0.071 0.000 1.313 39 A HN 0.830 nan 8.150 nan 0.000 0.411 40 G N -0.706 108.027 108.800 -0.111 0.000 2.698 40 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 40 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 40 G C -1.094 173.639 174.900 -0.278 0.000 1.437 40 G CA -0.329 44.550 45.100 -0.368 0.000 0.852 40 G HN 0.767 nan 8.290 nan 0.000 0.499 41 T N 0.632 115.045 114.554 -0.234 0.000 2.829 41 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 41 T C 0.308 174.910 174.700 -0.164 0.000 0.990 41 T CA -0.329 61.679 62.100 -0.153 0.000 1.028 41 T CB 1.746 70.558 68.868 -0.094 0.000 0.951 41 T HN 0.405 nan 8.240 nan 0.000 0.460 42 V N 4.738 124.578 119.914 -0.123 0.000 2.403 42 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 42 V C 1.347 177.397 176.094 -0.074 0.000 1.034 42 V CA 0.223 62.463 62.300 -0.100 0.000 1.036 42 V CB 0.356 32.138 31.823 -0.069 0.000 1.032 42 V HN 0.851 nan 8.190 nan 0.000 0.478 43 V N 3.427 123.298 119.914 -0.072 0.000 2.878 43 V HA 0.105 4.225 4.120 -0.000 0.000 0.250 43 V C 0.553 176.627 176.094 -0.033 0.000 1.075 43 V CA 1.317 63.588 62.300 -0.049 0.000 1.096 43 V CB -0.090 31.706 31.823 -0.046 0.000 0.724 43 V HN 1.026 nan 8.190 nan 0.000 0.467 44 D N -2.165 118.216 120.400 -0.032 0.000 2.742 44 D HA 0.334 4.974 4.640 -0.000 0.000 0.262 44 D C -1.815 174.475 176.300 -0.017 0.000 1.240 44 D CA -0.476 53.513 54.000 -0.020 0.000 0.752 44 D CB 1.406 42.199 40.800 -0.013 0.000 1.290 44 D HN -0.178 nan 8.370 nan 0.000 0.420 45 I N 1.967 122.531 120.570 -0.009 0.000 2.406 45 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 45 I C 0.091 176.212 176.117 0.007 0.000 0.999 45 I CA -0.432 60.866 61.300 -0.004 0.000 1.124 45 I CB 1.250 39.249 38.000 -0.002 0.000 1.289 45 I HN 0.413 nan 8.210 nan 0.000 0.441 46 E N 2.920 123.126 120.200 0.010 0.000 2.378 46 E HA 0.364 4.714 4.350 -0.000 0.000 0.265 46 E C -1.222 175.407 176.600 0.048 0.000 0.932 46 E CA -0.916 55.502 56.400 0.029 0.000 0.795 46 E CB 2.464 32.173 29.700 0.014 0.000 1.296 46 E HN 0.511 nan 8.360 nan 0.000 0.438 47 H N 0.681 119.738 119.070 -0.023 0.000 2.562 47 H HA 0.175 4.731 4.556 -0.000 0.000 0.314 47 H C -1.206 174.101 175.328 -0.035 0.000 1.079 47 H CA -0.419 55.613 56.048 -0.028 0.000 1.349 47 H CB 0.863 30.610 29.762 -0.024 0.000 1.432 47 H HN 0.225 nan 8.280 nan 0.000 0.479 48 D N 5.549 125.595 120.400 -0.589 0.000 2.359 48 D HA 0.188 4.828 4.640 -0.000 0.000 0.230 48 D C -1.876 174.011 176.300 -0.688 0.000 1.118 48 D CA -2.642 51.069 54.000 -0.482 0.000 0.844 48 D CB 1.761 42.376 40.800 -0.308 0.000 1.059 48 D HN 0.414 nan 8.370 nan 0.000 0.493 49 P HA -0.028 nan 4.420 nan 0.000 0.220 49 P C 0.733 177.887 177.300 -0.243 0.000 1.148 49 P CA 0.819 63.806 63.100 -0.189 0.000 0.803 49 P CB 0.324 32.051 31.700 0.044 0.000 0.782 50 A N -0.247 122.234 122.820 -0.564 0.000 2.016 50 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 50 A C 1.867 179.237 177.584 -0.357 0.000 1.162 50 A CA 0.972 52.536 52.037 -0.789 0.000 0.662 50 A CB -0.445 17.818 19.000 -1.229 0.000 0.812 50 A HN 0.140 nan 8.150 nan 0.000 0.450 51 R N -1.570 118.758 120.500 -0.287 0.000 2.531 51 R HA 0.282 4.622 4.340 -0.000 0.000 0.316 51 R C 0.181 176.409 176.300 -0.121 0.000 0.955 51 R CA 0.495 56.491 56.100 -0.173 0.000 1.120 51 R CB 0.342 30.546 30.300 -0.161 0.000 1.361 51 R HN 0.199 nan 8.270 nan 0.000 0.534 52 S N 0.411 116.024 115.700 -0.144 0.000 3.581 52 S HA -0.209 4.261 4.470 -0.000 0.000 0.354 52 S C -0.194 174.400 174.600 -0.010 0.000 1.059 52 S CA 0.821 59.014 58.200 -0.011 0.000 1.060 52 S CB -1.036 62.199 63.200 0.059 0.000 0.908 52 S HN 0.654 nan 8.310 nan 0.000 0.475 53 A N 0.671 123.430 122.820 -0.103 0.000 2.556 53 A HA 0.870 5.190 4.320 -0.000 0.000 0.294 53 A C -2.911 174.629 177.584 -0.073 0.000 1.091 53 A CA -1.712 50.295 52.037 -0.049 0.000 0.704 53 A CB 1.448 20.415 19.000 -0.054 0.000 1.300 53 A HN 0.127 nan 8.150 nan 0.000 0.406 54 P HA 0.447 nan 4.420 nan 0.000 0.274 54 P C -0.846 176.431 177.300 -0.038 0.000 1.231 54 P CA -0.076 63.016 63.100 -0.013 0.000 0.790 54 P CB 1.401 33.108 31.700 0.011 0.000 0.951 55 V N 1.649 121.541 119.914 -0.037 0.000 2.760 55 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 55 V C -0.107 175.975 176.094 -0.020 0.000 1.077 55 V CA -0.889 61.390 62.300 -0.036 0.000 0.910 55 V CB 2.015 33.802 31.823 -0.060 0.000 1.008 55 V HN 0.756 nan 8.190 nan 0.000 0.424 56 A N 3.807 126.618 122.820 -0.014 0.000 2.301 56 A HA 0.853 5.173 4.320 -0.000 0.000 0.298 56 A C 0.282 177.856 177.584 -0.017 0.000 1.185 56 A CA -0.012 52.015 52.037 -0.016 0.000 0.830 56 A CB 0.875 19.864 19.000 -0.018 0.000 1.112 56 A HN 1.391 nan 8.150 nan 0.000 0.508 57 A N 2.523 125.329 122.820 -0.023 0.000 2.320 57 A HA 0.587 4.907 4.320 -0.000 0.000 0.287 57 A C -0.285 177.263 177.584 -0.059 0.000 1.181 57 A CA -0.234 51.789 52.037 -0.024 0.000 0.831 57 A CB 0.183 19.173 19.000 -0.017 0.000 1.102 57 A HN 1.033 nan 8.150 nan 0.000 0.513 58 V N 2.547 122.413 119.914 -0.081 0.000 2.656 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 58 V C -0.151 175.799 176.094 -0.240 0.000 1.051 58 V CA -0.622 61.547 62.300 -0.217 0.000 0.893 58 V CB 1.895 33.501 31.823 -0.363 0.000 0.999 58 V HN 0.986 nan 8.190 nan 0.000 0.426 59 E N 3.142 123.177 120.200 -0.276 0.000 2.129 59 E HA 0.506 4.856 4.350 -0.000 0.000 0.268 59 E C -1.366 175.084 176.600 -0.251 0.000 0.900 59 E CA -0.472 55.832 56.400 -0.161 0.000 0.755 59 E CB 0.944 30.602 29.700 -0.071 0.000 1.117 59 E HN 0.496 nan 8.360 nan 0.000 0.410 60 F N 2.104 122.056 119.950 0.004 0.000 2.378 60 F HA 0.147 4.674 4.527 -0.000 0.000 0.319 60 F C 1.772 177.574 175.800 0.003 0.000 1.155 60 F CA -0.159 57.844 58.000 0.004 0.000 1.157 60 F CB 0.755 39.758 39.000 0.005 0.000 1.252 60 F HN 0.602 nan 8.300 nan 0.000 0.550 61 E N 0.411 120.738 120.200 0.212 0.000 2.097 61 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 61 E C 1.100 177.758 176.600 0.096 0.000 1.000 61 E CA 1.592 58.060 56.400 0.114 0.000 0.804 61 E CB -0.235 29.523 29.700 0.097 0.000 0.740 61 E HN 0.600 nan 8.360 nan 0.000 0.454 62 D N -0.423 120.044 120.400 0.112 0.000 2.344 62 D HA 0.005 4.645 4.640 -0.000 0.000 0.242 62 D C 0.819 177.162 176.300 0.071 0.000 1.159 62 D CA 0.645 54.686 54.000 0.069 0.000 0.859 62 D CB 0.023 40.847 40.800 0.040 0.000 0.925 62 D HN 0.242 nan 8.370 nan 0.000 0.510 63 G N 1.107 109.960 108.800 0.089 0.000 2.221 63 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 63 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 63 G C -0.458 174.497 174.900 0.092 0.000 1.041 63 G CA 0.068 45.213 45.100 0.075 0.000 0.807 63 G HN 0.496 nan 8.290 nan 0.000 0.502 64 D N -0.342 120.151 120.400 0.155 0.000 2.329 64 D HA 0.510 5.150 4.640 -0.000 0.000 0.232 64 D C 0.479 176.923 176.300 0.240 0.000 1.088 64 D CA -0.665 53.437 54.000 0.170 0.000 0.835 64 D CB 0.849 41.733 40.800 0.139 0.000 1.078 64 D HN 0.227 nan 8.370 nan 0.000 0.495 65 R N 3.389 123.975 120.500 0.143 0.000 2.215 65 R HA 0.432 4.772 4.340 -0.000 0.000 0.336 65 R C -0.791 175.581 176.300 0.120 0.000 0.996 65 R CA -0.305 55.862 56.100 0.112 0.000 0.847 65 R CB 0.304 30.638 30.300 0.057 0.000 1.127 65 R HN 0.342 nan 8.270 nan 0.000 0.465 66 R N 3.643 124.238 120.500 0.157 0.000 2.698 66 R HA 0.432 4.772 4.340 -0.000 0.000 0.275 66 R C -0.815 175.548 176.300 0.104 0.000 1.001 66 R CA -0.940 55.244 56.100 0.139 0.000 0.896 66 R CB 1.864 32.281 30.300 0.195 0.000 1.218 66 R HN 0.381 nan 8.270 nan 0.000 0.462 67 L N 2.914 124.175 121.223 0.062 0.000 2.371 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 67 L C -0.091 176.805 176.870 0.045 0.000 1.124 67 L CA -0.171 54.690 54.840 0.034 0.000 0.816 67 L CB 0.708 42.770 42.059 0.006 0.000 1.129 67 L HN 0.442 nan 8.230 nan 0.000 0.448 68 I N 2.961 123.551 120.570 0.034 0.000 2.646 68 I HA 0.191 4.361 4.170 -0.000 0.000 0.299 68 I C -0.498 175.627 176.117 0.014 0.000 1.036 68 I CA -0.927 60.401 61.300 0.047 0.000 1.074 68 I CB 2.465 40.513 38.000 0.079 0.000 1.258 68 I HN 0.328 nan 8.210 nan 0.000 0.430 69 L N 6.054 127.284 121.223 0.012 0.000 2.536 69 L HA 0.258 4.598 4.340 -0.000 0.000 0.282 69 L C 0.361 177.239 176.870 0.013 0.000 1.174 69 L CA 0.127 54.962 54.840 -0.008 0.000 0.989 69 L CB -0.406 41.642 42.059 -0.019 0.000 1.311 69 L HN 0.643 nan 8.230 nan 0.000 0.455 70 A N 8.278 131.098 122.820 0.000 0.000 2.491 70 A HA 0.498 4.818 4.320 -0.000 0.000 0.261 70 A C -2.162 175.426 177.584 0.007 0.000 1.101 70 A CA -0.796 51.244 52.037 0.004 0.000 0.772 70 A CB -0.418 18.578 19.000 -0.005 0.000 1.043 70 A HN 0.614 nan 8.150 nan 0.000 0.501 71 P HA 0.248 nan 4.420 nan 0.000 0.282 71 P C -0.242 177.063 177.300 0.007 0.000 1.287 71 P CA -0.693 62.416 63.100 0.015 0.000 0.792 71 P CB 0.543 32.256 31.700 0.022 0.000 1.163 72 E N -0.199 120.005 120.200 0.007 0.000 2.338 72 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 72 E C 0.660 177.262 176.600 0.002 0.000 1.029 72 E CA 0.362 56.763 56.400 0.003 0.000 0.872 72 E CB -0.377 29.325 29.700 0.003 0.000 1.015 72 E HN 0.704 nan 8.360 nan 0.000 0.417 73 G N 2.768 111.568 108.800 -0.000 0.000 2.232 73 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 73 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 73 G C 0.043 174.941 174.900 -0.004 0.000 0.996 73 G CA 0.003 45.102 45.100 -0.002 0.000 0.626 73 G HN 0.523 nan 8.290 nan 0.000 0.509 74 V N 1.710 121.622 119.914 -0.004 0.000 2.508 74 V HA 0.610 4.730 4.120 -0.000 0.000 0.281 74 V C 1.081 177.168 176.094 -0.012 0.000 1.041 74 V CA 0.682 62.977 62.300 -0.008 0.000 1.016 74 V CB 1.030 32.848 31.823 -0.008 0.000 0.984 74 V HN 0.882 nan 8.190 nan 0.000 0.478 75 G N 3.130 111.921 108.800 -0.015 0.000 2.630 75 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 75 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 75 G C -0.787 174.099 174.900 -0.023 0.000 1.285 75 G CA -0.801 44.289 45.100 -0.016 0.000 0.958 75 G HN 0.523 nan 8.290 nan 0.000 0.479 76 V N 0.634 120.534 119.914 -0.022 0.000 2.901 76 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 76 V C 1.771 177.848 176.094 -0.028 0.000 1.084 76 V CA 2.034 64.318 62.300 -0.027 0.000 1.184 76 V CB 0.572 32.382 31.823 -0.022 0.000 0.941 76 V HN 2.038 nan 8.190 nan 0.000 0.493 77 G N 3.441 112.221 108.800 -0.034 0.000 2.420 77 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.221 77 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.221 77 G C -0.026 174.852 174.900 -0.036 0.000 1.117 77 G CA 0.091 45.171 45.100 -0.032 0.000 0.657 77 G HN 0.731 nan 8.290 nan 0.000 0.512 78 D N 1.591 121.971 120.400 -0.034 0.000 2.515 78 D HA 0.410 5.050 4.640 -0.000 0.000 0.232 78 D C 0.498 176.770 176.300 -0.047 0.000 1.157 78 D CA 0.715 54.695 54.000 -0.034 0.000 0.871 78 D CB 0.594 41.377 40.800 -0.029 0.000 1.200 78 D HN 0.563 nan 8.370 nan 0.000 0.466 79 E N 1.352 121.529 120.200 -0.039 0.000 2.145 79 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 79 E C -0.965 175.614 176.600 -0.035 0.000 0.906 79 E CA -0.606 55.766 56.400 -0.047 0.000 0.761 79 E CB 0.671 30.352 29.700 -0.031 0.000 1.116 79 E HN 0.320 nan 8.360 nan 0.000 0.408 80 L N 3.032 124.224 121.223 -0.050 0.000 2.334 80 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 80 L C -0.110 176.777 176.870 0.029 0.000 1.020 80 L CA -0.869 53.963 54.840 -0.014 0.000 0.812 80 L CB 1.804 43.851 42.059 -0.020 0.000 1.264 80 L HN 0.526 nan 8.230 nan 0.000 0.439 81 Q N 0.846 120.680 119.800 0.057 0.000 2.394 81 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 81 Q C -1.567 174.485 176.000 0.088 0.000 1.089 81 Q CA -0.752 55.102 55.803 0.084 0.000 0.812 81 Q CB 3.465 32.232 28.738 0.047 0.000 1.353 81 Q HN 0.323 nan 8.270 nan 0.000 0.438 82 V N 0.888 120.859 119.914 0.094 0.000 2.524 82 V HA 0.936 5.056 4.120 -0.000 0.000 0.297 82 V C -0.074 176.020 176.094 0.000 0.000 1.035 82 V CA -0.367 61.955 62.300 0.036 0.000 0.867 82 V CB 1.397 33.243 31.823 0.038 0.000 1.004 82 V HN 0.945 nan 8.190 nan 0.000 0.426 83 G N 2.470 111.258 108.800 -0.020 0.000 2.352 83 G HA2 0.289 4.249 3.960 -0.000 0.000 0.302 83 G HA3 0.289 4.249 3.960 -0.000 0.000 0.302 83 G C -0.006 174.885 174.900 -0.015 0.000 1.370 83 G CA -0.026 45.062 45.100 -0.020 0.000 0.918 83 G HN 0.499 nan 8.290 nan 0.000 0.610 84 V N 0.385 120.292 119.914 -0.012 0.000 2.332 84 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 84 V C 2.607 178.701 176.094 -0.001 0.000 1.055 84 V CA 2.745 65.042 62.300 -0.005 0.000 1.038 84 V CB -0.527 31.295 31.823 -0.002 0.000 0.651 84 V HN 0.739 nan 8.190 nan 0.000 0.450 85 S N -0.048 115.652 115.700 -0.000 0.000 2.631 85 S HA 0.422 4.892 4.470 -0.000 0.000 0.217 85 S C 0.928 175.530 174.600 0.004 0.000 0.958 85 S CA 0.267 58.468 58.200 0.002 0.000 0.920 85 S CB -0.284 62.918 63.200 0.002 0.000 0.776 85 S HN 0.575 nan 8.310 nan 0.000 0.517 86 A N 2.095 124.918 122.820 0.004 0.000 2.540 86 A HA 0.106 4.426 4.320 -0.000 0.000 0.239 86 A C 0.442 178.029 177.584 0.006 0.000 1.061 86 A CA -0.109 51.932 52.037 0.008 0.000 0.758 86 A CB 0.013 19.016 19.000 0.005 0.000 0.991 86 A HN 0.467 nan 8.150 nan 0.000 0.502 87 E N 1.586 121.790 120.200 0.008 0.000 2.376 87 E HA 0.117 4.467 4.350 -0.000 0.000 0.266 87 E C -0.433 176.171 176.600 0.006 0.000 1.009 87 E CA -0.119 56.284 56.400 0.006 0.000 0.902 87 E CB 0.210 29.913 29.700 0.006 0.000 0.972 87 E HN 0.542 nan 8.360 nan 0.000 0.439 88 I N 4.486 125.059 120.570 0.005 0.000 2.532 88 I HA 0.060 4.230 4.170 -0.000 0.000 0.302 88 I C 0.214 176.335 176.117 0.007 0.000 1.176 88 I CA 0.078 61.382 61.300 0.007 0.000 1.975 88 I CB -0.577 37.426 38.000 0.006 0.000 1.536 88 I HN 0.337 nan 8.210 nan 0.000 0.919 89 A N 6.109 128.933 122.820 0.008 0.000 2.479 89 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 89 A C -2.736 174.854 177.584 0.010 0.000 1.121 89 A CA -1.812 50.230 52.037 0.007 0.000 0.743 89 A CB 1.145 20.148 19.000 0.005 0.000 1.323 89 A HN 0.144 nan 8.150 nan 0.000 0.415 90 P HA 0.348 nan 4.420 nan 0.000 0.267 90 P C 0.947 178.255 177.300 0.012 0.000 1.205 90 P CA 2.003 65.110 63.100 0.012 0.000 0.765 90 P CB 0.807 32.513 31.700 0.009 0.000 0.828 91 G N 2.092 110.903 108.800 0.019 0.000 2.232 91 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 91 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 91 G C 0.270 175.188 174.900 0.029 0.000 0.996 91 G CA -0.450 44.663 45.100 0.022 0.000 0.626 91 G HN 0.516 nan 8.290 nan 0.000 0.509 92 N N 1.058 119.771 118.700 0.022 0.000 2.524 92 N HA 0.605 5.345 4.740 -0.000 0.000 0.283 92 N C -0.343 175.168 175.510 0.002 0.000 1.142 92 N CA 0.345 53.407 53.050 0.020 0.000 0.984 92 N CB 1.310 39.806 38.487 0.015 0.000 1.155 92 N HN 0.153 nan 8.380 nan 0.000 0.467 93 T N 2.284 116.825 114.554 -0.021 0.000 2.792 93 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 93 T C -0.328 174.311 174.700 -0.102 0.000 0.990 93 T CA -0.642 61.395 62.100 -0.106 0.000 0.960 93 T CB 0.149 68.880 68.868 -0.227 0.000 0.939 93 T HN 0.390 nan 8.240 nan 0.000 0.439 94 L N 1.238 122.404 121.223 -0.094 0.000 2.518 94 L HA 0.759 5.099 4.340 -0.000 0.000 0.257 94 L C -2.990 173.853 176.870 -0.045 0.000 0.980 94 L CA -2.895 51.910 54.840 -0.059 0.000 0.837 94 L CB 1.787 43.834 42.059 -0.020 0.000 1.410 94 L HN 0.230 nan 8.230 nan 0.000 0.410 95 P HA 0.070 nan 4.420 nan 0.000 0.266 95 P C 0.973 178.286 177.300 0.022 0.000 1.195 95 P CA -0.089 63.009 63.100 -0.004 0.000 0.768 95 P CB 1.115 32.818 31.700 0.005 0.000 0.838 96 L N 2.326 123.559 121.223 0.017 0.000 2.151 96 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 96 L C 2.598 179.519 176.870 0.085 0.000 1.084 96 L CA 2.136 56.983 54.840 0.013 0.000 0.764 96 L CB -1.031 40.998 42.059 -0.050 0.000 0.891 96 L HN 0.430 nan 8.230 nan 0.000 0.435 97 A N -0.210 122.682 122.820 0.120 0.000 1.908 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 97 A C 2.132 179.899 177.584 0.305 0.000 1.181 97 A CA 1.745 53.965 52.037 0.305 0.000 0.627 97 A CB -0.325 18.762 19.000 0.145 0.000 0.818 97 A HN 0.418 nan 8.150 nan 0.000 0.445 98 E N -0.066 120.215 120.200 0.134 0.000 2.358 98 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 98 E C 0.362 176.999 176.600 0.061 0.000 1.010 98 E CA 0.091 56.528 56.400 0.061 0.000 0.856 98 E CB -0.237 29.482 29.700 0.031 0.000 0.795 98 E HN 0.514 nan 8.360 nan 0.000 0.504 99 I N 4.574 125.215 120.570 0.119 0.000 2.496 99 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 99 I C -2.032 174.173 176.117 0.147 0.000 1.080 99 I CA -2.136 59.229 61.300 0.108 0.000 1.404 99 I CB 0.125 38.185 38.000 0.099 0.000 1.403 99 I HN -0.229 nan 8.210 nan 0.000 0.539 100 P HA 0.126 nan 4.420 nan 0.000 0.271 100 P C -0.300 177.055 177.300 0.091 0.000 1.216 100 P CA -0.303 62.818 63.100 0.035 0.000 0.776 100 P CB 0.716 32.420 31.700 0.007 0.000 0.881 101 E N 0.981 121.244 120.200 0.106 0.000 2.438 101 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 101 E C 1.121 177.758 176.600 0.062 0.000 1.103 101 E CA 0.553 57.027 56.400 0.124 0.000 0.959 101 E CB -0.244 29.531 29.700 0.124 0.000 0.958 101 E HN 0.778 nan 8.360 nan 0.000 0.447 102 G N 0.614 109.443 108.800 0.049 0.000 2.198 102 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 102 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 102 G C -0.165 174.751 174.900 0.027 0.000 1.025 102 G CA 0.190 45.309 45.100 0.030 0.000 0.769 102 G HN 0.299 nan 8.290 nan 0.000 0.507 103 V N 0.691 120.624 119.914 0.033 0.000 2.444 103 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 103 V C -1.934 174.176 176.094 0.027 0.000 1.022 103 V CA -1.864 60.453 62.300 0.028 0.000 0.850 103 V CB 2.219 34.061 31.823 0.032 0.000 0.992 103 V HN 0.074 nan 8.190 nan 0.000 0.426 104 P HA 0.151 nan 4.420 nan 0.000 0.263 104 P C -0.768 176.549 177.300 0.028 0.000 1.195 104 P CA 0.443 63.556 63.100 0.022 0.000 0.762 104 P CB 0.561 32.272 31.700 0.018 0.000 0.799 105 V N 3.807 123.741 119.914 0.033 0.000 2.914 105 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 105 V C 0.163 176.290 176.094 0.055 0.000 1.084 105 V CA -0.477 61.849 62.300 0.044 0.000 0.963 105 V CB 2.184 34.036 31.823 0.047 0.000 1.025 105 V HN 0.804 nan 8.190 nan 0.000 0.432 106 C N 1.303 120.644 119.300 0.069 0.000 2.994 106 C HA 0.812 5.272 4.460 -0.000 0.000 0.304 106 C C 0.154 175.208 174.990 0.107 0.000 1.273 106 C CA -0.875 58.189 59.018 0.076 0.000 1.537 106 C CB 1.223 28.996 27.740 0.055 0.000 2.001 106 C HN 1.055 nan 8.230 nan 0.000 0.471 107 N N 0.425 119.179 118.700 0.090 0.000 2.727 107 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 107 N C -0.499 175.100 175.510 0.148 0.000 1.040 107 N CA 0.808 53.898 53.050 0.066 0.000 0.712 107 N CB -1.006 37.502 38.487 0.035 0.000 0.912 107 N HN 0.868 nan 8.380 nan 0.000 0.545 108 V N 0.981 120.988 119.914 0.156 0.000 2.614 108 V HA 0.147 4.267 4.120 -0.000 0.000 0.291 108 V C 1.152 177.328 176.094 0.137 0.000 1.049 108 V CA -0.334 62.084 62.300 0.197 0.000 1.038 108 V CB 1.197 33.174 31.823 0.258 0.000 0.980 108 V HN 0.232 nan 8.190 nan 0.000 0.481 109 E N 2.164 122.444 120.200 0.133 0.000 2.366 109 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 109 E C 0.781 177.432 176.600 0.086 0.000 1.051 109 E CA -0.035 56.394 56.400 0.048 0.000 0.884 109 E CB 1.199 30.948 29.700 0.082 0.000 1.006 109 E HN 0.679 nan 8.360 nan 0.000 0.417 110 S N 1.481 117.164 115.700 -0.029 0.000 2.371 110 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 110 S C 0.806 175.466 174.600 0.100 0.000 1.040 110 S CA 0.340 58.608 58.200 0.113 0.000 0.958 110 S CB 0.322 63.484 63.200 -0.063 0.000 0.860 110 S HN 0.369 nan 8.310 nan 0.000 0.487 111 S N 2.362 118.082 115.700 0.033 0.000 2.478 111 S HA 0.551 5.021 4.470 -0.000 0.000 0.312 111 S C -2.951 171.663 174.600 0.024 0.000 1.094 111 S CA -2.015 56.203 58.200 0.031 0.000 1.081 111 S CB 1.501 64.711 63.200 0.016 0.000 1.007 111 S HN 0.246 nan 8.310 nan 0.000 0.475 112 P HA 0.104 nan 4.420 nan 0.000 0.257 112 P C 0.781 178.093 177.300 0.020 0.000 1.162 112 P CA 1.292 64.408 63.100 0.027 0.000 0.762 112 P CB -0.020 31.692 31.700 0.021 0.000 0.753 113 G N 3.919 112.736 108.800 0.028 0.000 2.176 113 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 113 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 113 G C 0.558 175.465 174.900 0.012 0.000 0.986 113 G CA 0.350 45.463 45.100 0.021 0.000 0.643 113 G HN 0.565 nan 8.290 nan 0.000 0.522 114 D N -0.011 120.391 120.400 0.003 0.000 2.347 114 D HA 0.355 4.995 4.640 -0.000 0.000 0.215 114 D C 1.947 178.219 176.300 -0.047 0.000 0.976 114 D CA 1.300 55.283 54.000 -0.028 0.000 0.884 114 D CB -0.541 40.227 40.800 -0.052 0.000 0.915 114 D HN 1.665 nan 8.370 nan 0.000 0.526 115 G N -1.134 107.656 108.800 -0.017 0.000 2.157 115 G HA2 0.148 4.108 3.960 -0.000 0.000 0.239 115 G HA3 0.148 4.108 3.960 -0.000 0.000 0.239 115 G C 0.684 175.407 174.900 -0.295 0.000 0.982 115 G CA 0.092 45.139 45.100 -0.088 0.000 0.650 115 G HN 1.376 nan 8.290 nan 0.000 0.527 116 G N -1.300 107.397 108.800 -0.172 0.000 3.067 116 G HA2 0.360 4.320 3.960 -0.000 0.000 0.686 116 G HA3 0.360 4.320 3.960 -0.000 0.000 0.686 116 G C 0.038 174.790 174.900 -0.246 0.000 1.119 116 G CA 0.512 45.482 45.100 -0.215 0.000 0.790 116 G HN 0.746 nan 8.290 nan 0.000 0.605 117 K N 0.707 120.914 120.400 -0.321 0.000 2.606 117 K HA 0.255 4.575 4.320 -0.000 0.000 0.199 117 K C 0.887 177.210 176.600 -0.461 0.000 1.403 117 K CA 0.571 56.551 56.287 -0.512 0.000 1.011 117 K CB 0.173 32.118 32.500 -0.924 0.000 1.623 117 K HN 0.452 nan 8.250 nan 0.000 0.512 118 F N 1.729 121.675 119.950 -0.008 0.000 2.371 118 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 118 F C 0.766 176.565 175.800 -0.001 0.000 1.107 118 F CA -0.598 57.400 58.000 -0.003 0.000 1.137 118 F CB 0.710 39.711 39.000 0.002 0.000 1.214 118 F HN 0.178 nan 8.300 nan 0.000 0.536 119 A N 2.048 124.988 122.820 0.200 0.000 2.237 119 A HA -0.221 4.099 4.320 -0.000 0.000 0.281 119 A C 0.753 178.371 177.584 0.057 0.000 1.414 119 A CA 0.689 52.789 52.037 0.106 0.000 0.733 119 A CB -1.493 17.568 19.000 0.102 0.000 1.168 119 A HN 0.953 nan 8.150 nan 0.000 0.347 120 R N 0.025 120.542 120.500 0.029 0.000 2.513 120 R HA 0.411 4.751 4.340 -0.000 0.000 0.245 120 R C 1.133 177.426 176.300 -0.012 0.000 0.908 120 R CA 0.466 56.563 56.100 -0.005 0.000 1.023 120 R CB 0.458 30.736 30.300 -0.037 0.000 1.338 120 R HN 1.156 nan 8.270 nan 0.000 0.575 121 A N 1.264 124.084 122.820 -0.000 0.000 2.429 121 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 121 A C 0.185 177.766 177.584 -0.006 0.000 1.088 121 A CA -0.055 51.979 52.037 -0.006 0.000 0.784 121 A CB 0.279 19.283 19.000 0.006 0.000 1.038 121 A HN 0.171 nan 8.150 nan 0.000 0.501 122 S N 0.093 115.787 115.700 -0.010 0.000 2.596 122 S HA 0.349 4.819 4.470 -0.000 0.000 0.298 122 S C 1.516 176.114 174.600 -0.003 0.000 1.255 122 S CA 1.101 59.295 58.200 -0.010 0.000 1.083 122 S CB -0.184 63.009 63.200 -0.012 0.000 0.837 122 S HN 2.184 nan 8.310 nan 0.000 0.499 123 G N 1.766 110.565 108.800 -0.002 0.000 2.196 123 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 123 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 123 G C 0.412 175.316 174.900 0.006 0.000 0.975 123 G CA 0.531 45.632 45.100 0.001 0.000 0.648 123 G HN 1.252 nan 8.290 nan 0.000 0.538 124 V N -1.626 118.294 119.914 0.010 0.000 3.596 124 V HA 0.864 4.984 4.120 -0.000 0.000 0.288 124 V C 0.004 176.111 176.094 0.021 0.000 1.021 124 V CA -0.065 62.245 62.300 0.016 0.000 1.020 124 V CB 1.533 33.369 31.823 0.022 0.000 1.243 124 V HN 1.648 nan 8.190 nan 0.000 0.433 125 N N -1.343 117.372 118.700 0.025 0.000 3.452 125 N HA 0.632 5.372 4.740 -0.000 0.000 0.231 125 N C -1.060 174.466 175.510 0.027 0.000 1.264 125 N CA -0.135 52.932 53.050 0.029 0.000 0.928 125 N CB 1.177 39.678 38.487 0.023 0.000 1.547 125 N HN 1.213 nan 8.380 nan 0.000 0.509 126 A N 0.249 123.089 122.820 0.034 0.000 2.282 126 A HA 0.728 5.048 4.320 -0.000 0.000 0.319 126 A C -0.692 176.900 177.584 0.014 0.000 1.121 126 A CA -0.386 51.664 52.037 0.021 0.000 0.836 126 A CB 1.289 20.311 19.000 0.036 0.000 1.146 126 A HN 0.693 nan 8.150 nan 0.000 0.494 127 Q N 0.656 120.457 119.800 0.001 0.000 2.341 127 Q HA 0.518 4.858 4.340 -0.000 0.000 0.268 127 Q C -1.373 174.625 176.000 -0.003 0.000 1.013 127 Q CA -0.453 55.352 55.803 0.003 0.000 0.798 127 Q CB 1.291 30.029 28.738 -0.000 0.000 1.253 127 Q HN 0.685 nan 8.270 nan 0.000 0.457 128 L N 5.372 126.598 121.223 0.006 0.000 2.360 128 L HA 0.285 4.625 4.340 -0.000 0.000 0.276 128 L C -0.765 176.110 176.870 0.009 0.000 1.121 128 L CA 0.752 55.591 54.840 -0.001 0.000 0.845 128 L CB 0.270 42.338 42.059 0.016 0.000 1.143 128 L HN 0.979 nan 8.230 nan 0.000 0.452 129 L N 2.279 123.498 121.223 -0.005 0.000 2.675 129 L HA 0.300 4.640 4.340 -0.000 0.000 0.178 129 L C 0.430 177.317 176.870 0.028 0.000 1.135 129 L CA -0.011 54.835 54.840 0.010 0.000 0.855 129 L CB -0.148 41.908 42.059 -0.004 0.000 1.235 129 L HN 0.498 nan 8.230 nan 0.000 0.499 130 T N -0.653 113.901 114.554 -0.000 0.000 2.867 130 T HA 0.455 4.805 4.350 -0.000 0.000 0.282 130 T C -1.057 173.631 174.700 -0.019 0.000 1.000 130 T CA -0.260 61.850 62.100 0.017 0.000 1.042 130 T CB 1.776 70.643 68.868 -0.001 0.000 0.973 130 T HN 0.055 nan 8.240 nan 0.000 0.465 131 H N 0.259 119.328 119.070 -0.001 0.000 2.737 131 H HA 0.715 5.271 4.556 -0.000 0.000 0.358 131 H C -0.474 174.854 175.328 0.001 0.000 1.187 131 H CA -0.200 55.849 56.048 0.001 0.000 1.221 131 H CB 1.858 31.620 29.762 0.001 0.000 1.799 131 H HN 0.796 nan 8.280 nan 0.000 0.568 132 D N -1.832 118.660 120.400 0.154 0.000 2.827 132 D HA 0.167 4.807 4.640 -0.000 0.000 0.336 132 D C -0.088 176.261 176.300 0.082 0.000 1.374 132 D CA -0.554 53.497 54.000 0.085 0.000 0.794 132 D CB 0.933 41.754 40.800 0.035 0.000 1.364 132 D HN 0.463 nan 8.370 nan 0.000 0.464 133 R N -0.162 120.368 120.500 0.050 0.000 2.280 133 R HA 0.292 4.632 4.340 -0.000 0.000 0.195 133 R C 0.825 177.141 176.300 0.027 0.000 0.935 133 R CA 0.358 56.482 56.100 0.041 0.000 1.033 133 R CB 0.138 30.455 30.300 0.029 0.000 0.964 133 R HN 0.277 nan 8.270 nan 0.000 0.489 134 N N -0.413 118.298 118.700 0.019 0.000 2.606 134 N HA 0.030 4.770 4.740 -0.000 0.000 0.208 134 N C -0.073 175.436 175.510 -0.001 0.000 1.046 134 N CA 0.388 53.443 53.050 0.009 0.000 0.891 134 N CB 0.804 39.295 38.487 0.007 0.000 1.344 134 N HN -0.098 nan 8.380 nan 0.000 0.437 135 V N 0.703 120.612 119.914 -0.009 0.000 2.735 135 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 135 V C -1.479 174.577 176.094 -0.064 0.000 1.061 135 V CA -0.791 61.492 62.300 -0.028 0.000 0.913 135 V CB 1.686 33.496 31.823 -0.022 0.000 1.005 135 V HN 0.228 nan 8.190 nan 0.000 0.428 136 A N 5.947 128.711 122.820 -0.094 0.000 2.267 136 A HA 0.722 5.042 4.320 -0.000 0.000 0.315 136 A C -0.725 176.791 177.584 -0.113 0.000 1.297 136 A CA -0.442 51.492 52.037 -0.171 0.000 0.865 136 A CB 1.090 19.954 19.000 -0.227 0.000 1.165 136 A HN 0.897 nan 8.150 nan 0.000 0.513 137 V N 3.856 123.712 119.914 -0.097 0.000 2.455 137 V HA 0.274 4.394 4.120 -0.000 0.000 0.273 137 V C 0.074 176.126 176.094 -0.069 0.000 1.045 137 V CA 0.021 62.279 62.300 -0.070 0.000 0.976 137 V CB 1.003 32.797 31.823 -0.048 0.000 0.993 137 V HN 0.602 nan 8.190 nan 0.000 0.475 138 V N 5.304 125.175 119.914 -0.072 0.000 2.628 138 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 138 V C 0.016 176.065 176.094 -0.075 0.000 1.045 138 V CA -1.067 61.195 62.300 -0.065 0.000 0.905 138 V CB 2.036 33.823 31.823 -0.060 0.000 0.997 138 V HN 0.810 nan 8.190 nan 0.000 0.436 139 K N 4.602 124.970 120.400 -0.054 0.000 2.292 139 K HA 0.523 4.843 4.320 -0.000 0.000 0.270 139 K C -0.622 175.944 176.600 -0.057 0.000 1.062 139 K CA -0.474 55.780 56.287 -0.055 0.000 0.916 139 K CB 0.508 32.988 32.500 -0.033 0.000 1.166 139 K HN 0.588 nan 8.250 nan 0.000 0.458 140 L N 5.679 126.847 121.223 -0.091 0.000 2.473 140 L HA 0.120 4.460 4.340 -0.000 0.000 0.268 140 L C -0.991 175.856 176.870 -0.038 0.000 1.215 140 L CA -1.523 53.265 54.840 -0.086 0.000 0.823 140 L CB 0.346 42.302 42.059 -0.172 0.000 1.099 140 L HN 0.574 nan 8.230 nan 0.000 0.483 141 P HA -0.164 nan 4.420 nan 0.000 0.222 141 P C 1.078 178.378 177.300 0.000 0.000 1.142 141 P CA 1.234 64.336 63.100 0.004 0.000 0.788 141 P CB 0.078 31.792 31.700 0.022 0.000 0.767 142 S N -2.081 113.614 115.700 -0.010 0.000 2.528 142 S HA 0.303 4.773 4.470 -0.000 0.000 0.219 142 S C 1.646 176.238 174.600 -0.014 0.000 0.985 142 S CA 0.549 58.745 58.200 -0.007 0.000 0.914 142 S CB -0.819 62.375 63.200 -0.009 0.000 0.776 142 S HN 0.299 nan 8.310 nan 0.000 0.526 143 G N 0.868 109.654 108.800 -0.023 0.000 2.159 143 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.227 143 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.227 143 G C -0.244 174.636 174.900 -0.033 0.000 0.986 143 G CA 0.093 45.180 45.100 -0.023 0.000 0.651 143 G HN 0.689 nan 8.290 nan 0.000 0.523 144 E N 0.683 120.853 120.200 -0.050 0.000 2.249 144 E HA 0.523 4.873 4.350 -0.000 0.000 0.280 144 E C 0.515 177.067 176.600 -0.080 0.000 1.016 144 E CA -0.924 55.438 56.400 -0.064 0.000 0.830 144 E CB 0.254 29.907 29.700 -0.079 0.000 1.081 144 E HN 0.090 nan 8.360 nan 0.000 0.395 145 M N 4.089 123.648 119.600 -0.069 0.000 2.201 145 M HA 0.179 4.659 4.480 -0.000 0.000 0.345 145 M C -0.397 175.848 176.300 -0.091 0.000 1.352 145 M CA -0.307 54.951 55.300 -0.070 0.000 1.218 145 M CB -0.151 32.421 32.600 -0.048 0.000 1.512 145 M HN 0.219 nan 8.290 nan 0.000 0.447 146 K N 3.923 124.247 120.400 -0.126 0.000 2.253 146 K HA 0.322 4.642 4.320 -0.000 0.000 0.277 146 K C -0.489 176.046 176.600 -0.109 0.000 1.053 146 K CA -0.168 56.025 56.287 -0.158 0.000 0.892 146 K CB 0.708 33.030 32.500 -0.297 0.000 1.102 146 K HN 0.440 nan 8.250 nan 0.000 0.469 147 R N 4.706 125.160 120.500 -0.076 0.000 2.267 147 R HA 0.345 4.685 4.340 -0.000 0.000 0.319 147 R C -0.384 175.894 176.300 -0.036 0.000 1.067 147 R CA -0.250 55.819 56.100 -0.051 0.000 0.936 147 R CB 0.335 30.614 30.300 -0.035 0.000 1.006 147 R HN 0.458 nan 8.270 nan 0.000 0.452 148 L N 1.060 122.263 121.223 -0.032 0.000 2.333 148 L HA 0.322 4.662 4.340 -0.000 0.000 0.263 148 L C -0.135 176.730 176.870 -0.009 0.000 1.014 148 L CA -1.228 53.611 54.840 -0.003 0.000 0.820 148 L CB 1.947 44.018 42.059 0.019 0.000 1.352 148 L HN 0.480 nan 8.230 nan 0.000 0.421 149 D N 3.050 123.456 120.400 0.010 0.000 2.417 149 D HA 0.057 4.697 4.640 -0.000 0.000 0.250 149 D C -1.564 174.734 176.300 -0.004 0.000 1.166 149 D CA -1.508 52.495 54.000 0.005 0.000 0.881 149 D CB 1.556 42.367 40.800 0.017 0.000 1.164 149 D HN 0.243 nan 8.370 nan 0.000 0.467 150 P HA -0.184 nan 4.420 nan 0.000 0.223 150 P C 0.915 178.217 177.300 0.003 0.000 1.144 150 P CA 0.813 63.897 63.100 -0.026 0.000 0.783 150 P CB 0.495 32.188 31.700 -0.010 0.000 0.771 151 Q N -0.777 119.029 119.800 0.011 0.000 2.451 151 Q HA 0.052 4.392 4.340 -0.000 0.000 0.206 151 Q C 0.204 176.214 176.000 0.016 0.000 0.947 151 Q CA 0.075 55.886 55.803 0.014 0.000 0.937 151 Q CB -1.044 27.702 28.738 0.013 0.000 1.025 151 Q HN 0.159 nan 8.270 nan 0.000 0.511 152 C N 2.441 121.755 119.300 0.022 0.000 2.627 152 C HA 0.228 4.688 4.460 -0.000 0.000 0.404 152 C C 0.544 175.554 174.990 0.033 0.000 1.340 152 C CA -0.543 58.498 59.018 0.039 0.000 1.758 152 C CB -0.779 26.997 27.740 0.061 0.000 2.501 152 C HN 0.389 nan 8.230 nan 0.000 0.588 153 R N 2.249 122.766 120.500 0.029 0.000 2.679 153 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 153 R C -0.016 176.287 176.300 0.004 0.000 1.076 153 R CA 0.022 56.103 56.100 -0.031 0.000 1.160 153 R CB 0.438 30.668 30.300 -0.117 0.000 1.054 153 R HN 0.850 nan 8.270 nan 0.000 0.507 154 A N 0.627 123.401 122.820 -0.076 0.000 2.599 154 A HA 0.392 4.712 4.320 -0.000 0.000 0.294 154 A C -1.078 176.489 177.584 -0.028 0.000 1.055 154 A CA -0.764 51.293 52.037 0.034 0.000 0.683 154 A CB 1.844 20.886 19.000 0.070 0.000 1.278 154 A HN 0.532 nan 8.150 nan 0.000 0.412 155 T N 1.857 116.450 114.554 0.065 0.000 2.829 155 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 155 T C 0.192 174.920 174.700 0.047 0.000 0.990 155 T CA -0.038 62.092 62.100 0.051 0.000 1.028 155 T CB 0.459 69.398 68.868 0.119 0.000 0.951 155 T HN 0.433 nan 8.240 nan 0.000 0.460 156 I N 3.042 123.630 120.570 0.030 0.000 2.496 156 I HA 0.506 4.676 4.170 -0.000 0.000 0.285 156 I C 1.140 177.274 176.117 0.029 0.000 1.080 156 I CA 0.633 61.950 61.300 0.028 0.000 1.404 156 I CB 0.242 38.254 38.000 0.021 0.000 1.403 156 I HN 0.932 nan 8.210 nan 0.000 0.539 157 G N 4.418 113.234 108.800 0.028 0.000 2.384 157 G HA2 0.095 4.055 3.960 -0.000 0.000 0.668 157 G HA3 0.095 4.055 3.960 -0.000 0.000 0.668 157 G C -0.984 173.931 174.900 0.026 0.000 1.280 157 G CA -0.503 44.611 45.100 0.023 0.000 0.992 157 G HN 0.842 nan 8.290 nan 0.000 0.512 158 V N -1.897 118.029 119.914 0.020 0.000 2.732 158 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 158 V C 0.966 177.070 176.094 0.017 0.000 1.053 158 V CA -0.866 61.446 62.300 0.019 0.000 0.957 158 V CB 1.466 33.297 31.823 0.013 0.000 1.018 158 V HN 1.423 nan 8.190 nan 0.000 0.452 159 V N 3.023 122.947 119.914 0.016 0.000 2.763 159 V HA 0.444 4.564 4.120 -0.000 0.000 0.306 159 V C 1.245 177.341 176.094 0.003 0.000 1.059 159 V CA 0.623 62.929 62.300 0.010 0.000 1.138 159 V CB 0.492 32.319 31.823 0.006 0.000 0.940 159 V HN 1.395 nan 8.190 nan 0.000 0.489 160 A N 3.381 126.201 122.820 -0.001 0.000 2.366 160 A HA 0.557 4.877 4.320 -0.000 0.000 0.250 160 A C 1.496 179.077 177.584 -0.005 0.000 1.099 160 A CA 0.310 52.345 52.037 -0.003 0.000 0.794 160 A CB -0.416 18.581 19.000 -0.003 0.000 1.056 160 A HN 2.323 nan 8.150 nan 0.000 0.499 161 G N -0.873 107.925 108.800 -0.004 0.000 2.160 161 G HA2 0.077 4.037 3.960 -0.000 0.000 0.251 161 G HA3 0.077 4.037 3.960 -0.000 0.000 0.251 161 G C 0.841 175.735 174.900 -0.009 0.000 1.008 161 G CA 0.673 45.770 45.100 -0.005 0.000 0.724 161 G HN 1.934 nan 8.290 nan 0.000 0.514 162 G N -1.483 107.313 108.800 -0.008 0.000 2.559 162 G HA2 0.517 4.477 3.960 -0.000 0.000 0.235 162 G HA3 0.517 4.477 3.960 -0.000 0.000 0.235 162 G C 1.501 176.392 174.900 -0.015 0.000 1.266 162 G CA 1.353 46.448 45.100 -0.009 0.000 0.847 162 G HN 1.918 nan 8.290 nan 0.000 0.583 163 G N 0.555 109.344 108.800 -0.018 0.000 2.179 163 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 163 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 163 G C 1.380 176.256 174.900 -0.041 0.000 0.977 163 G CA 0.949 46.033 45.100 -0.025 0.000 0.641 163 G HN 0.889 nan 8.290 nan 0.000 0.533 164 R N 0.087 120.561 120.500 -0.043 0.000 2.103 164 R HA -0.099 4.241 4.340 -0.000 0.000 0.242 164 R C 2.342 178.580 176.300 -0.104 0.000 1.142 164 R CA 2.214 58.273 56.100 -0.067 0.000 0.960 164 R CB -0.574 29.696 30.300 -0.050 0.000 0.858 164 R HN 0.372 nan 8.270 nan 0.000 0.439 165 T N 1.065 115.575 114.554 -0.074 0.000 3.007 165 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 165 T C 0.754 175.408 174.700 -0.077 0.000 1.107 165 T CA 1.173 63.228 62.100 -0.075 0.000 1.118 165 T CB -0.161 68.691 68.868 -0.027 0.000 0.889 165 T HN 0.350 nan 8.240 nan 0.000 0.506 166 D N 1.017 121.376 120.400 -0.067 0.000 2.178 166 D HA 0.002 4.642 4.640 -0.000 0.000 0.202 166 D C 1.058 177.317 176.300 -0.068 0.000 0.974 166 D CA 0.928 54.896 54.000 -0.054 0.000 0.841 166 D CB 0.062 40.839 40.800 -0.040 0.000 0.953 166 D HN 0.368 nan 8.370 nan 0.000 0.478 167 K N 1.897 122.233 120.400 -0.106 0.000 2.201 167 K HA 0.219 4.539 4.320 -0.000 0.000 0.278 167 K C -2.382 174.115 176.600 -0.172 0.000 1.027 167 K CA -1.519 54.699 56.287 -0.116 0.000 0.909 167 K CB 1.405 33.831 32.500 -0.122 0.000 1.062 167 K HN -0.124 nan 8.250 nan 0.000 0.465 168 P HA 0.040 nan 4.420 nan 0.000 0.274 168 P C 0.053 177.306 177.300 -0.079 0.000 1.237 168 P CA -0.169 62.894 63.100 -0.063 0.000 0.793 168 P CB 0.484 32.195 31.700 0.019 0.000 0.977 169 F N 0.393 120.352 119.950 0.016 0.000 2.407 169 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 169 F C 2.170 177.986 175.800 0.027 0.000 1.097 169 F CA 0.925 58.934 58.000 0.014 0.000 1.422 169 F CB -0.232 38.772 39.000 0.006 0.000 1.067 169 F HN 0.050 nan 8.300 nan 0.000 0.539 170 V N -1.506 118.531 119.914 0.205 0.000 0.558 170 V HA -0.441 3.679 4.120 -0.000 0.000 0.092 170 V C 0.339 176.512 176.094 0.133 0.000 2.022 170 V CA 2.323 64.702 62.300 0.132 0.000 3.478 170 V CB -1.451 30.426 31.823 0.091 0.000 0.770 170 V HN 0.460 nan 8.190 nan 0.000 0.801 171 K N 0.225 120.713 120.400 0.148 0.000 2.375 171 K HA 0.897 5.217 4.320 -0.000 0.000 0.249 171 K C 0.738 177.414 176.600 0.127 0.000 0.942 171 K CA -0.139 56.222 56.287 0.122 0.000 0.806 171 K CB 2.461 35.021 32.500 0.099 0.000 1.227 171 K HN 0.413 nan 8.250 nan 0.000 0.430 172 A N 2.534 125.434 122.820 0.133 0.000 1.958 172 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 172 A C 2.062 179.728 177.584 0.137 0.000 1.178 172 A CA 2.312 54.472 52.037 0.204 0.000 0.642 172 A CB -1.521 17.634 19.000 0.258 0.000 0.816 172 A HN 1.009 nan 8.150 nan 0.000 0.453 173 G N -0.052 108.800 108.800 0.087 0.000 2.469 173 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 173 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 173 G C 1.389 176.318 174.900 0.049 0.000 1.150 173 G CA 1.227 46.337 45.100 0.017 0.000 0.763 173 G HN 0.571 nan 8.290 nan 0.000 0.561 174 N N 0.530 119.317 118.700 0.145 0.000 2.120 174 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 174 N C 2.101 177.643 175.510 0.053 0.000 1.024 174 N CA 0.787 53.977 53.050 0.234 0.000 0.852 174 N CB -0.245 38.429 38.487 0.311 0.000 1.003 174 N HN 0.133 nan 8.380 nan 0.000 0.424 175 K N 0.684 120.912 120.400 -0.286 0.000 2.026 175 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 175 K C 1.955 178.029 176.600 -0.876 0.000 1.048 175 K CA 1.107 56.861 56.287 -0.889 0.000 0.929 175 K CB -0.691 31.167 32.500 -1.069 0.000 0.713 175 K HN 0.382 nan 8.250 nan 0.000 0.439 176 H N 0.305 118.861 119.070 -0.857 0.000 2.321 176 H HA -0.182 4.374 4.556 -0.000 0.000 0.295 176 H C 1.978 177.064 175.328 -0.402 0.000 1.102 176 H CA 2.382 58.057 56.048 -0.622 0.000 1.266 176 H CB -0.052 29.531 29.762 -0.299 0.000 1.363 176 H HN 0.327 nan 8.280 nan 0.000 0.492 177 H N 0.057 119.018 119.070 -0.181 0.000 2.389 177 H HA -0.064 4.492 4.556 -0.000 0.000 0.299 177 H C 2.336 177.570 175.328 -0.157 0.000 1.081 177 H CA 1.425 57.388 56.048 -0.141 0.000 1.345 177 H CB -0.137 29.637 29.762 0.021 0.000 1.393 177 H HN 0.436 nan 8.280 nan 0.000 0.520 178 K N 0.262 120.636 120.400 -0.044 0.000 2.057 178 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 178 K C 2.091 178.612 176.600 -0.131 0.000 1.050 178 K CA 0.853 57.121 56.287 -0.031 0.000 0.935 178 K CB 0.062 32.583 32.500 0.035 0.000 0.715 178 K HN -0.001 nan 8.250 nan 0.000 0.439 179 M N 1.489 120.900 119.600 -0.315 0.000 2.213 179 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 179 M C 1.815 178.010 176.300 -0.174 0.000 1.062 179 M CA 1.545 56.669 55.300 -0.294 0.000 1.105 179 M CB -0.115 32.184 32.600 -0.501 0.000 1.385 179 M HN -0.015 nan 8.290 nan 0.000 0.417 180 K N -0.712 119.555 120.400 -0.221 0.000 2.442 180 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 180 K C 0.995 177.566 176.600 -0.049 0.000 1.042 180 K CA 1.098 57.292 56.287 -0.154 0.000 0.958 180 K CB 0.022 32.389 32.500 -0.221 0.000 0.766 180 K HN 0.328 nan 8.250 nan 0.000 0.474 181 A N 0.523 123.336 122.820 -0.011 0.000 2.465 181 A HA 0.222 4.542 4.320 -0.000 0.000 0.255 181 A C -0.141 177.526 177.584 0.138 0.000 1.274 181 A CA -0.380 51.703 52.037 0.076 0.000 0.920 181 A CB 0.196 19.259 19.000 0.104 0.000 1.033 181 A HN 0.004 nan 8.150 nan 0.000 0.516 182 R N -1.648 118.897 120.500 0.074 0.000 2.888 182 R HA 0.487 4.827 4.340 -0.000 0.000 0.264 182 R C 0.061 176.405 176.300 0.073 0.000 1.045 182 R CA -0.336 55.828 56.100 0.107 0.000 0.962 182 R CB 0.883 31.219 30.300 0.061 0.000 1.210 182 R HN 0.119 nan 8.270 nan 0.000 0.479 183 G N 0.867 109.724 108.800 0.096 0.000 3.209 183 G HA2 0.333 4.293 3.960 -0.000 0.000 0.274 183 G HA3 0.333 4.293 3.960 -0.000 0.000 0.274 183 G C -0.748 174.214 174.900 0.102 0.000 0.850 183 G CA 0.130 45.282 45.100 0.086 0.000 1.907 183 G HN 0.308 nan 8.290 nan 0.000 0.591 184 T N 0.321 114.924 114.554 0.082 0.000 3.032 184 T HA 0.320 4.670 4.350 -0.000 0.000 0.312 184 T C -0.534 174.221 174.700 0.092 0.000 1.078 184 T CA -0.895 61.271 62.100 0.111 0.000 1.028 184 T CB 2.322 71.248 68.868 0.097 0.000 1.091 184 T HN 0.326 nan 8.240 nan 0.000 0.457 185 K N 2.124 122.589 120.400 0.107 0.000 2.297 185 K HA 0.508 4.828 4.320 -0.000 0.000 0.286 185 K C -1.435 175.264 176.600 0.164 0.000 1.053 185 K CA -0.491 55.805 56.287 0.016 0.000 0.940 185 K CB 0.495 32.950 32.500 -0.076 0.000 1.019 185 K HN 0.707 nan 8.250 nan 0.000 0.475 186 W N 6.647 127.909 121.300 -0.063 0.000 3.217 186 W HA 0.449 5.109 4.660 -0.000 0.000 0.323 186 W C -2.301 174.194 176.519 -0.041 0.000 1.216 186 W CA -1.465 55.853 57.345 -0.046 0.000 1.194 186 W CB 1.086 30.509 29.460 -0.061 0.000 1.397 186 W HN 0.643 nan 8.180 nan 0.000 0.537 187 P HA 0.291 nan 4.420 nan 0.000 0.286 187 P C -1.169 175.783 177.300 -0.581 0.000 1.293 187 P CA -0.159 62.046 63.100 -1.490 0.000 0.770 187 P CB 0.802 31.622 31.700 -1.468 0.000 1.206 188 N N -0.489 117.943 118.700 -0.447 0.000 2.417 188 N HA 0.277 5.017 4.740 -0.000 0.000 0.274 188 N C -0.735 174.679 175.510 -0.159 0.000 0.987 188 N CA -0.444 52.495 53.050 -0.184 0.000 0.912 188 N CB 1.877 40.323 38.487 -0.068 0.000 1.177 188 N HN 0.093 nan 8.380 nan 0.000 0.490 189 V N 2.945 122.786 119.914 -0.122 0.000 2.407 189 V HA 0.255 4.375 4.120 -0.000 0.000 0.278 189 V C 0.821 176.858 176.094 -0.094 0.000 1.037 189 V CA -0.672 61.565 62.300 -0.104 0.000 0.900 189 V CB 0.775 32.544 31.823 -0.090 0.000 0.983 189 V HN 0.498 nan 8.190 nan 0.000 0.459 190 R N 3.055 123.508 120.500 -0.079 0.000 2.623 190 R HA 0.204 4.544 4.340 -0.000 0.000 0.271 190 R C 1.597 177.820 176.300 -0.130 0.000 1.043 190 R CA 0.683 56.737 56.100 -0.076 0.000 1.083 190 R CB 0.347 30.627 30.300 -0.034 0.000 0.974 190 R HN 0.924 nan 8.270 nan 0.000 0.436 191 G N 1.312 109.969 108.800 -0.237 0.000 2.440 191 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 191 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 191 G C 1.140 175.974 174.900 -0.110 0.000 1.154 191 G CA 0.469 45.260 45.100 -0.516 0.000 0.767 191 G HN 0.419 nan 8.290 nan 0.000 0.552 192 V N 1.098 121.036 119.914 0.040 0.000 3.026 192 V HA 0.006 4.126 4.120 -0.000 0.000 0.265 192 V C 2.814 178.924 176.094 0.026 0.000 1.121 192 V CA 1.609 63.949 62.300 0.068 0.000 1.142 192 V CB -0.205 31.638 31.823 0.033 0.000 0.730 192 V HN 0.480 nan 8.190 nan 0.000 0.503 193 A N -1.458 121.359 122.820 -0.004 0.000 2.308 193 A HA 0.396 4.716 4.320 -0.000 0.000 0.217 193 A C 1.046 178.626 177.584 -0.005 0.000 1.216 193 A CA 0.035 52.068 52.037 -0.006 0.000 0.864 193 A CB -0.071 18.916 19.000 -0.022 0.000 0.902 193 A HN 0.470 nan 8.150 nan 0.000 0.499 194 M N -0.188 119.411 119.600 -0.001 0.000 2.527 194 M HA 0.296 4.776 4.480 -0.000 0.000 0.283 194 M C -0.355 175.966 176.300 0.036 0.000 1.188 194 M CA -0.818 54.490 55.300 0.012 0.000 0.941 194 M CB 0.293 32.899 32.600 0.011 0.000 1.498 194 M HN 0.056 nan 8.290 nan 0.000 0.510 195 N N 0.227 118.948 118.700 0.036 0.000 2.513 195 N HA 0.248 4.988 4.740 -0.000 0.000 0.274 195 N C 0.519 176.059 175.510 0.050 0.000 1.189 195 N CA 0.027 53.099 53.050 0.036 0.000 0.975 195 N CB 1.294 39.796 38.487 0.025 0.000 1.157 195 N HN 0.758 nan 8.380 nan 0.000 0.465 196 A N 1.398 124.244 122.820 0.043 0.000 1.948 196 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 196 A C 2.095 179.698 177.584 0.032 0.000 1.177 196 A CA 1.612 53.675 52.037 0.043 0.000 0.636 196 A CB -0.767 18.250 19.000 0.029 0.000 0.815 196 A HN 0.502 nan 8.150 nan 0.000 0.449 197 V N 0.250 120.179 119.914 0.024 0.000 2.568 197 V HA -0.212 3.908 4.120 -0.000 0.000 0.253 197 V C 1.572 177.677 176.094 0.018 0.000 1.072 197 V CA 2.714 65.023 62.300 0.015 0.000 1.084 197 V CB -0.554 31.276 31.823 0.012 0.000 0.676 197 V HN 0.573 nan 8.190 nan 0.000 0.469 198 D N -1.894 118.530 120.400 0.039 0.000 2.327 198 D HA 0.140 4.780 4.640 -0.000 0.000 0.205 198 D C 0.518 176.879 176.300 0.103 0.000 0.989 198 D CA 0.631 54.664 54.000 0.055 0.000 0.873 198 D CB 0.310 41.144 40.800 0.056 0.000 0.955 198 D HN 0.716 nan 8.370 nan 0.000 0.515 199 H N -2.149 116.903 119.070 -0.030 0.000 3.094 199 H HA 0.187 4.743 4.556 -0.000 0.000 0.346 199 H C -2.248 173.046 175.328 -0.057 0.000 1.238 199 H CA -0.947 55.063 56.048 -0.063 0.000 1.209 199 H CB 2.030 31.756 29.762 -0.060 0.000 1.911 199 H HN -0.344 nan 8.280 nan 0.000 0.540 200 P HA -0.100 nan 4.420 nan 0.000 0.218 200 P C 0.519 177.924 177.300 0.174 0.000 1.146 200 P CA 1.466 64.427 63.100 -0.230 0.000 0.813 200 P CB 0.121 31.530 31.700 -0.485 0.000 0.778 201 F N -1.715 118.394 119.950 0.265 0.000 2.765 201 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 201 F C 1.686 177.533 175.800 0.078 0.000 1.111 201 F CA -0.929 57.172 58.000 0.168 0.000 1.359 201 F CB 0.068 39.182 39.000 0.191 0.000 1.097 201 F HN -0.120 nan 8.300 nan 0.000 0.577 202 G N 0.391 109.354 108.800 0.273 0.000 2.572 202 G HA2 0.465 4.425 3.960 -0.000 0.000 0.261 202 G HA3 0.465 4.425 3.960 -0.000 0.000 0.261 202 G C 0.240 175.182 174.900 0.070 0.000 1.197 202 G CA 0.432 45.614 45.100 0.137 0.000 0.870 202 G HN 0.461 nan 8.290 nan 0.000 0.548 203 G N -1.366 107.461 108.800 0.046 0.000 2.582 203 G HA2 0.553 4.513 3.960 -0.000 0.000 0.222 203 G HA3 0.553 4.513 3.960 -0.000 0.000 0.222 203 G C 0.521 175.438 174.900 0.029 0.000 1.311 203 G CA 0.439 45.557 45.100 0.031 0.000 0.915 203 G HN 2.917 nan 8.290 nan 0.000 0.528 204 G N -2.224 106.602 108.800 0.043 0.000 2.733 204 G HA2 0.427 4.387 3.960 -0.000 0.000 0.686 204 G HA3 0.427 4.387 3.960 -0.000 0.000 0.686 204 G C 1.292 176.243 174.900 0.086 0.000 1.373 204 G CA 0.832 45.985 45.100 0.089 0.000 0.838 204 G HN 2.438 nan 8.290 nan 0.000 0.588 205 G N 0.051 108.904 108.800 0.089 0.000 2.813 205 G HA2 0.435 4.395 3.960 -0.000 0.000 0.209 205 G HA3 0.435 4.395 3.960 -0.000 0.000 0.209 205 G C 0.748 175.678 174.900 0.050 0.000 1.150 205 G CA 1.331 46.462 45.100 0.053 0.000 0.785 205 G HN 1.318 nan 8.290 nan 0.000 0.535 206 R N -1.000 119.552 120.500 0.088 0.000 2.710 206 R HA 0.420 4.760 4.340 -0.000 0.000 0.270 206 R C -1.420 174.982 176.300 0.170 0.000 1.021 206 R CA -0.874 55.271 56.100 0.075 0.000 0.889 206 R CB 0.878 31.182 30.300 0.007 0.000 1.243 206 R HN -0.008 nan 8.270 nan 0.000 0.464 207 Q N 1.861 121.729 119.800 0.115 0.000 2.296 207 Q HA 0.217 4.557 4.340 -0.000 0.000 0.263 207 Q C -1.004 175.105 176.000 0.182 0.000 1.026 207 Q CA 0.172 56.046 55.803 0.119 0.000 0.912 207 Q CB 0.562 29.331 28.738 0.053 0.000 1.198 207 Q HN 0.773 nan 8.270 nan 0.000 0.407 208 H N 0.006 119.050 119.070 -0.043 0.000 3.081 208 H HA 0.424 4.980 4.556 -0.000 0.000 0.322 208 H C -3.041 172.205 175.328 -0.137 0.000 1.266 208 H CA -2.081 53.914 56.048 -0.088 0.000 1.279 208 H CB 0.789 30.509 29.762 -0.071 0.000 1.954 208 H HN 0.290 nan 8.280 nan 0.000 0.530 209 P HA 0.097 nan 4.420 nan 0.000 0.275 209 P C 0.772 177.779 177.300 -0.487 0.000 1.228 209 P CA 0.156 62.862 63.100 -0.657 0.000 0.786 209 P CB 1.367 32.383 31.700 -1.140 0.000 0.927 210 G N 2.014 110.635 108.800 -0.297 0.000 2.534 210 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 210 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 210 G C 0.566 175.425 174.900 -0.068 0.000 1.128 210 G CA 0.502 45.498 45.100 -0.172 0.000 0.784 210 G HN 0.484 nan 8.290 nan 0.000 0.542 211 K N -0.944 119.421 120.400 -0.057 0.000 2.305 211 K HA 0.357 4.677 4.320 -0.000 0.000 0.268 211 K C -2.839 173.742 176.600 -0.032 0.000 1.034 211 K CA -1.644 54.641 56.287 -0.004 0.000 0.879 211 K CB 1.178 33.713 32.500 0.057 0.000 1.506 211 K HN -0.224 nan 8.250 nan 0.000 0.425 212 P HA 0.120 nan 4.420 nan 0.000 0.271 212 P C -0.593 176.744 177.300 0.063 0.000 1.218 212 P CA -0.068 63.038 63.100 0.009 0.000 0.780 212 P CB 0.818 32.533 31.700 0.024 0.000 0.901 213 K N 0.250 120.682 120.400 0.053 0.000 2.217 213 K HA 0.045 4.365 4.320 -0.000 0.000 0.202 213 K C 0.617 177.327 176.600 0.182 0.000 1.051 213 K CA 0.632 57.035 56.287 0.192 0.000 0.952 213 K CB -0.077 32.504 32.500 0.135 0.000 0.736 213 K HN 0.362 nan 8.250 nan 0.000 0.453 214 S N 1.878 117.639 115.700 0.102 0.000 2.429 214 S HA 0.098 4.568 4.470 -0.000 0.000 0.292 214 S C -0.174 174.467 174.600 0.068 0.000 1.183 214 S CA -0.360 57.886 58.200 0.076 0.000 1.088 214 S CB 0.035 63.265 63.200 0.050 0.000 1.018 214 S HN 0.101 nan 8.310 nan 0.000 0.511 215 I N 3.185 123.793 120.570 0.062 0.000 2.488 215 I HA 0.341 4.511 4.170 -0.000 0.000 0.299 215 I C 0.539 176.669 176.117 0.022 0.000 0.984 215 I CA -0.152 61.171 61.300 0.039 0.000 1.250 215 I CB 1.630 39.643 38.000 0.021 0.000 1.389 215 I HN 0.537 nan 8.210 nan 0.000 0.488 216 S N 5.844 121.553 115.700 0.014 0.000 2.572 216 S HA 0.146 4.616 4.470 -0.000 0.000 0.279 216 S C 1.418 176.020 174.600 0.003 0.000 1.341 216 S CA -0.126 58.079 58.200 0.009 0.000 1.043 216 S CB 0.570 63.773 63.200 0.005 0.000 0.887 216 S HN 0.684 nan 8.310 nan 0.000 0.516 217 R N 2.273 122.775 120.500 0.004 0.000 2.096 217 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 217 R C 1.238 177.536 176.300 -0.004 0.000 1.127 217 R CA 1.345 57.445 56.100 0.001 0.000 0.968 217 R CB -0.917 29.385 30.300 0.003 0.000 0.861 217 R HN 0.705 nan 8.270 nan 0.000 0.440 218 N N 0.812 119.509 118.700 -0.004 0.000 2.550 218 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 218 N C 0.306 175.808 175.510 -0.013 0.000 1.110 218 N CA 0.409 53.454 53.050 -0.008 0.000 0.912 218 N CB -0.100 38.383 38.487 -0.005 0.000 0.968 218 N HN 0.109 nan 8.380 nan 0.000 0.448 219 A N 2.787 125.598 122.820 -0.015 0.000 2.531 219 A HA 0.177 4.497 4.320 -0.000 0.000 0.236 219 A C -1.833 175.733 177.584 -0.031 0.000 1.062 219 A CA -0.696 51.327 52.037 -0.024 0.000 0.760 219 A CB -0.139 18.844 19.000 -0.028 0.000 0.995 219 A HN 0.058 nan 8.150 nan 0.000 0.501 220 P HA 0.291 nan 4.420 nan 0.000 0.277 220 P C -2.821 174.446 177.300 -0.054 0.000 1.240 220 P CA -1.656 61.420 63.100 -0.040 0.000 0.798 220 P CB 0.372 32.049 31.700 -0.038 0.000 0.979 221 P HA 0.047 nan 4.420 nan 0.000 0.268 221 P C 0.842 178.097 177.300 -0.076 0.000 1.204 221 P CA 0.939 64.001 63.100 -0.064 0.000 0.768 221 P CB 0.150 31.816 31.700 -0.056 0.000 0.842 222 G N 3.143 111.883 108.800 -0.100 0.000 2.278 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 222 G C 1.000 175.802 174.900 -0.163 0.000 1.000 222 G CA 0.215 45.244 45.100 -0.118 0.000 0.635 222 G HN 0.626 nan 8.290 nan 0.000 0.495 223 R N 0.540 120.952 120.500 -0.146 0.000 2.513 223 R HA 0.270 4.610 4.340 -0.000 0.000 0.245 223 R C 0.848 177.049 176.300 -0.164 0.000 0.908 223 R CA 0.340 56.341 56.100 -0.166 0.000 1.023 223 R CB 0.170 30.406 30.300 -0.106 0.000 1.338 223 R HN 0.135 nan 8.270 nan 0.000 0.575 224 K N 2.506 122.831 120.400 -0.124 0.000 2.167 224 K HA 0.134 4.454 4.320 -0.000 0.000 0.275 224 K C -0.695 175.835 176.600 -0.117 0.000 1.103 224 K CA -0.162 56.068 56.287 -0.094 0.000 0.963 224 K CB 0.388 32.852 32.500 -0.058 0.000 1.243 224 K HN 0.104 nan 8.250 nan 0.000 0.407 225 V N -0.013 119.808 119.914 -0.154 0.000 3.182 225 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 225 V C 0.463 176.505 176.094 -0.087 0.000 1.240 225 V CA -0.131 62.066 62.300 -0.172 0.000 1.063 225 V CB 0.890 32.476 31.823 -0.396 0.000 1.076 225 V HN 0.844 nan 8.190 nan 0.000 0.446 226 G N 0.934 109.739 108.800 0.009 0.000 2.514 226 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.265 226 G C -0.612 174.372 174.900 0.141 0.000 1.150 226 G CA 0.465 45.698 45.100 0.222 0.000 0.959 226 G HN 1.181 nan 8.290 nan 0.000 0.556 227 D N 1.767 122.253 120.400 0.143 0.000 2.479 227 D HA 0.435 5.075 4.640 -0.000 0.000 0.218 227 D C 0.748 177.086 176.300 0.063 0.000 1.131 227 D CA -0.102 53.952 54.000 0.090 0.000 0.916 227 D CB 0.185 41.035 40.800 0.083 0.000 1.022 227 D HN 0.530 nan 8.370 nan 0.000 0.515 228 I N 1.478 122.075 120.570 0.046 0.000 2.664 228 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 228 I C 1.270 177.403 176.117 0.027 0.000 1.154 228 I CA -0.045 61.272 61.300 0.029 0.000 1.402 228 I CB 0.162 38.174 38.000 0.019 0.000 1.395 228 I HN 0.416 nan 8.210 nan 0.000 0.545 229 A N 4.628 127.463 122.820 0.023 0.000 2.665 229 A HA -0.210 4.110 4.320 -0.000 0.000 0.301 229 A C 0.915 178.513 177.584 0.022 0.000 1.509 229 A CA 0.825 52.874 52.037 0.020 0.000 0.789 229 A CB -2.090 16.919 19.000 0.015 0.000 1.024 229 A HN 0.949 nan 8.150 nan 0.000 0.460 230 S N -0.883 114.834 115.700 0.028 0.000 2.544 230 S HA 0.279 4.749 4.470 -0.000 0.000 0.290 230 S C 0.887 175.500 174.600 0.022 0.000 1.276 230 S CA 0.311 58.528 58.200 0.028 0.000 1.075 230 S CB 0.899 64.120 63.200 0.034 0.000 0.849 230 S HN 0.532 nan 8.310 nan 0.000 0.494 231 K N 2.356 122.767 120.400 0.019 0.000 2.288 231 K HA -0.001 4.319 4.320 -0.000 0.000 0.201 231 K C 0.864 177.473 176.600 0.016 0.000 1.048 231 K CA 0.795 57.091 56.287 0.016 0.000 0.956 231 K CB -0.159 32.349 32.500 0.013 0.000 0.746 231 K HN 0.899 nan 8.250 nan 0.000 0.461 232 R N -1.028 119.482 120.500 0.018 0.000 2.774 232 R HA 0.223 4.563 4.340 -0.000 0.000 0.279 232 R C -1.345 174.967 176.300 0.021 0.000 1.022 232 R CA -0.911 55.199 56.100 0.018 0.000 0.855 232 R CB 0.803 31.112 30.300 0.015 0.000 1.279 232 R HN -0.045 nan 8.270 nan 0.000 0.485 233 T N -1.927 112.640 114.554 0.020 0.000 2.865 233 T HA 0.839 5.189 4.350 -0.000 0.000 0.294 233 T C 0.501 175.212 174.700 0.019 0.000 1.119 233 T CA -0.251 61.863 62.100 0.022 0.000 1.007 233 T CB 1.551 70.434 68.868 0.025 0.000 1.225 233 T HN 1.707 nan 8.240 nan 0.000 0.515 234 G N 0.880 109.691 108.800 0.019 0.000 2.728 234 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.294 234 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.294 234 G C 0.091 175.001 174.900 0.016 0.000 1.342 234 G CA 0.010 45.120 45.100 0.016 0.000 0.866 234 G HN 0.924 nan 8.290 nan 0.000 0.534 235 R N -0.044 120.464 120.500 0.014 0.000 2.257 235 R HA 0.317 4.657 4.340 -0.000 0.000 0.195 235 R C 1.640 177.947 176.300 0.011 0.000 0.921 235 R CA 0.367 56.475 56.100 0.013 0.000 1.069 235 R CB 0.277 30.585 30.300 0.014 0.000 1.115 235 R HN 0.926 nan 8.270 nan 0.000 0.571 236 G N 0.771 109.577 108.800 0.010 0.000 2.527 236 G HA2 0.429 4.389 3.960 -0.000 0.000 0.248 236 G HA3 0.429 4.389 3.960 -0.000 0.000 0.248 236 G C 0.259 175.164 174.900 0.008 0.000 1.231 236 G CA 0.497 45.602 45.100 0.008 0.000 0.838 236 G HN 0.392 nan 8.290 nan 0.000 0.570 237 G N 0.000 108.804 108.800 0.007 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.007 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925