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 1k1e_1_K DATA FIRST_RESID 2 DATA SEQUENCE QQKLENIKFV ITDVDGVLTD GQLHYDANGE AIKSFHVRDG LGIKMLMDAD DATA SEQUENCE IQVAVLSGRD SPILRRRIAD LGIKLFFLGK LEKETACFDL MKQAGVTAEQ DATA SEQUENCE TAYIGDDSVD LPAFAACGTS FAVADAPIYV KNAVDHVLST HGGKGAFREM DATA SEQUENCE SDMILQAQGK SSVFDTAQGF LKS 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.001 176.000 0.002 0.000 1.003 2 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 2 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 3 Q N 1.595 121.397 119.800 0.003 0.000 2.050 3 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 3 Q C 1.484 177.495 176.000 0.019 0.000 0.980 3 Q CA 1.838 57.648 55.803 0.011 0.000 0.840 3 Q CB 0.155 28.899 28.738 0.009 0.000 0.898 3 Q HN 0.121 nan 8.270 nan 0.000 0.424 4 K N 0.231 120.640 120.400 0.015 0.000 2.074 4 K HA -0.134 4.184 4.320 -0.004 0.000 0.209 4 K C 2.090 178.716 176.600 0.043 0.000 1.048 4 K CA 1.516 57.818 56.287 0.026 0.000 0.926 4 K CB -0.147 32.359 32.500 0.011 0.000 0.713 4 K HN 0.249 nan 8.250 nan 0.000 0.444 5 L N 0.457 121.704 121.223 0.040 0.000 2.131 5 L HA -0.182 4.156 4.340 -0.004 0.000 0.210 5 L C 2.457 179.364 176.870 0.062 0.000 1.092 5 L CA 1.227 56.108 54.840 0.068 0.000 0.759 5 L CB -0.406 41.693 42.059 0.067 0.000 0.903 5 L HN 0.324 nan 8.230 nan 0.000 0.435 6 E N 0.460 120.688 120.200 0.046 0.000 2.268 6 E HA -0.181 4.167 4.350 -0.004 0.000 0.195 6 E C 1.321 177.951 176.600 0.050 0.000 0.995 6 E CA 0.727 57.153 56.400 0.044 0.000 0.836 6 E CB 0.199 29.918 29.700 0.033 0.000 0.763 6 E HN 0.470 nan 8.360 nan 0.000 0.491 7 N N 0.309 119.042 118.700 0.055 0.000 2.398 7 N HA 0.074 4.812 4.740 -0.004 0.000 0.188 7 N C -0.033 175.525 175.510 0.079 0.000 1.122 7 N CA 0.212 53.298 53.050 0.060 0.000 0.866 7 N CB 0.255 38.776 38.487 0.056 0.000 0.970 7 N HN 0.199 nan 8.380 nan 0.000 0.462 8 I N 1.284 121.907 120.570 0.089 0.000 2.587 8 I HA -0.046 4.122 4.170 -0.004 0.000 0.284 8 I C 1.266 177.455 176.117 0.120 0.000 1.134 8 I CA 0.542 61.910 61.300 0.113 0.000 1.410 8 I CB 0.635 38.703 38.000 0.112 0.000 1.392 8 I HN -0.156 nan 8.210 nan 0.000 0.545 9 K N 5.728 126.221 120.400 0.155 0.000 2.402 9 K HA 0.226 4.543 4.320 -0.004 0.000 0.204 9 K C -0.657 176.099 176.600 0.259 0.000 1.056 9 K CA 0.021 56.403 56.287 0.158 0.000 1.069 9 K CB 0.950 33.516 32.500 0.110 0.000 0.888 9 K HN 0.367 nan 8.250 nan 0.000 0.546 10 F N 0.939 120.934 119.950 0.075 0.000 2.604 10 F HA 0.334 4.859 4.527 -0.003 0.000 0.316 10 F C -1.638 174.217 175.800 0.093 0.000 1.136 10 F CA -1.459 56.592 58.000 0.086 0.000 0.989 10 F CB 1.455 40.511 39.000 0.093 0.000 1.258 10 F HN -0.407 nan 8.300 nan 0.000 0.451 11 V N 7.127 127.010 119.914 -0.051 0.000 2.444 11 V HA 0.513 4.630 4.120 -0.004 0.000 0.294 11 V C -0.214 175.646 176.094 -0.391 0.000 1.022 11 V CA -0.617 61.571 62.300 -0.187 0.000 0.850 11 V CB 1.776 33.566 31.823 -0.054 0.000 0.992 11 V HN 0.590 nan 8.190 nan 0.000 0.426 12 I N 3.675 124.004 120.570 -0.401 0.000 2.404 12 I HA 0.529 4.697 4.170 -0.004 0.000 0.293 12 I C 0.038 175.968 176.117 -0.312 0.000 0.992 12 I CA -0.189 60.916 61.300 -0.325 0.000 1.149 12 I CB 2.142 40.022 38.000 -0.199 0.000 1.315 12 I HN 0.580 nan 8.210 nan 0.000 0.446 13 T N 3.633 118.075 114.554 -0.186 0.000 2.861 13 T HA 0.245 4.593 4.350 -0.004 0.000 0.287 13 T C -0.607 173.990 174.700 -0.172 0.000 1.003 13 T CA -0.567 61.396 62.100 -0.228 0.000 0.977 13 T CB 1.486 70.436 68.868 0.136 0.000 0.996 13 T HN 0.644 nan 8.240 nan 0.000 0.448 14 D N 2.281 122.539 120.400 -0.236 0.000 2.384 14 D HA 0.265 4.903 4.640 -0.004 0.000 0.244 14 D C 0.907 177.229 176.300 0.036 0.000 1.251 14 D CA -0.198 53.801 54.000 -0.001 0.000 0.961 14 D CB 0.821 41.659 40.800 0.063 0.000 1.116 14 D HN 0.228 nan 8.370 nan 0.000 0.484 15 V N 0.149 120.105 119.914 0.070 0.000 2.735 15 V HA 0.081 4.199 4.120 -0.004 0.000 0.234 15 V C 0.178 176.309 176.094 0.061 0.000 1.121 15 V CA 0.401 62.753 62.300 0.087 0.000 1.160 15 V CB -0.279 31.613 31.823 0.114 0.000 0.908 15 V HN 0.567 nan 8.190 nan 0.000 0.495 16 D N 0.987 121.412 120.400 0.041 0.000 2.383 16 D HA 0.374 5.012 4.640 -0.004 0.000 0.252 16 D C 1.123 177.434 176.300 0.018 0.000 1.166 16 D CA 1.347 55.352 54.000 0.007 0.000 0.879 16 D CB 1.166 41.967 40.800 0.001 0.000 1.164 16 D HN 0.549 nan 8.370 nan 0.000 0.462 17 G N 1.186 109.988 108.800 0.003 0.000 2.176 17 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.253 17 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.253 17 G C 0.816 175.733 174.900 0.028 0.000 0.979 17 G CA 0.351 45.458 45.100 0.012 0.000 0.641 17 G HN 0.470 nan 8.290 nan 0.000 0.530 18 V N 0.073 120.013 119.914 0.043 0.000 3.001 18 V HA 0.331 4.449 4.120 -0.004 0.000 0.228 18 V C 2.419 178.562 176.094 0.082 0.000 1.204 18 V CA 1.116 63.453 62.300 0.062 0.000 1.247 18 V CB -0.252 31.612 31.823 0.069 0.000 1.093 18 V HN 0.211 nan 8.190 nan 0.000 0.504 19 L N 1.071 122.352 121.223 0.097 0.000 2.478 19 L HA 0.097 4.435 4.340 -0.004 0.000 0.223 19 L C 1.119 178.048 176.870 0.098 0.000 1.140 19 L CA 1.137 56.063 54.840 0.143 0.000 0.842 19 L CB -0.413 41.787 42.059 0.235 0.000 0.953 19 L HN 0.608 nan 8.230 nan 0.000 0.452 20 T N -5.213 109.346 114.554 0.008 0.000 2.888 20 T HA 0.227 4.575 4.350 -0.004 0.000 0.288 20 T C 0.178 174.874 174.700 -0.007 0.000 1.063 20 T CA -0.572 61.492 62.100 -0.061 0.000 1.010 20 T CB 1.875 70.645 68.868 -0.163 0.000 1.214 20 T HN 0.074 nan 8.240 nan 0.000 0.533 21 D N -1.306 119.094 120.400 -0.000 0.000 2.325 21 D HA 0.277 4.915 4.640 -0.004 0.000 0.225 21 D C 1.537 177.837 176.300 -0.000 0.000 1.096 21 D CA 0.382 54.397 54.000 0.025 0.000 0.844 21 D CB -0.559 40.274 40.800 0.055 0.000 0.925 21 D HN 1.277 nan 8.370 nan 0.000 0.513 22 G N -0.163 108.619 108.800 -0.031 0.000 2.213 22 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.236 22 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.236 22 G C 0.155 175.006 174.900 -0.082 0.000 0.991 22 G CA -0.121 44.955 45.100 -0.040 0.000 0.629 22 G HN 0.456 nan 8.290 nan 0.000 0.517 23 Q N -0.062 119.661 119.800 -0.128 0.000 2.327 23 Q HA 0.613 4.951 4.340 -0.004 0.000 0.254 23 Q C -0.019 175.739 176.000 -0.403 0.000 0.952 23 Q CA 0.115 55.767 55.803 -0.252 0.000 0.884 23 Q CB 1.112 29.676 28.738 -0.289 0.000 1.224 23 Q HN 0.415 nan 8.270 nan 0.000 0.422 24 L N 3.744 124.778 121.223 -0.316 0.000 2.316 24 L HA 0.311 4.649 4.340 -0.004 0.000 0.280 24 L C -0.613 176.180 176.870 -0.128 0.000 1.006 24 L CA -0.683 54.056 54.840 -0.168 0.000 0.836 24 L CB 0.815 42.944 42.059 0.116 0.000 1.221 24 L HN 0.524 nan 8.230 nan 0.000 0.418 25 H N 3.567 122.694 119.070 0.094 0.000 2.761 25 H HA 0.252 4.805 4.556 -0.004 0.000 0.284 25 H C -0.880 174.509 175.328 0.101 0.000 1.105 25 H CA -0.296 55.809 56.048 0.094 0.000 1.352 25 H CB 0.544 30.315 29.762 0.014 0.000 1.423 25 H HN 0.321 nan 8.280 nan 0.000 0.464 26 Y N 2.604 122.945 120.300 0.067 0.000 2.352 26 Y HA 0.118 4.666 4.550 -0.004 0.000 0.326 26 Y C 0.818 176.741 175.900 0.039 0.000 1.166 26 Y CA -0.449 57.674 58.100 0.038 0.000 1.182 26 Y CB 1.060 39.530 38.460 0.016 0.000 1.216 26 Y HN 0.632 nan 8.280 nan 0.000 0.474 27 D N 0.133 120.603 120.400 0.115 0.000 2.712 27 D HA 0.437 5.075 4.640 -0.004 0.000 0.252 27 D C 0.534 176.900 176.300 0.110 0.000 1.123 27 D CA -0.548 53.509 54.000 0.095 0.000 1.109 27 D CB 0.419 41.244 40.800 0.041 0.000 1.313 27 D HN 0.432 nan 8.370 nan 0.000 0.629 28 A N -0.801 122.064 122.820 0.074 0.000 2.172 28 A HA -0.091 4.227 4.320 -0.004 0.000 0.216 28 A C 1.051 178.671 177.584 0.061 0.000 1.154 28 A CA 0.746 52.828 52.037 0.075 0.000 0.701 28 A CB -0.752 18.277 19.000 0.048 0.000 0.789 28 A HN 0.482 nan 8.150 nan 0.000 0.465 29 N N -0.515 118.201 118.700 0.027 0.000 2.214 29 N HA 0.319 5.056 4.740 -0.004 0.000 0.214 29 N C 0.794 176.270 175.510 -0.057 0.000 1.132 29 N CA 0.956 54.005 53.050 -0.002 0.000 0.856 29 N CB 0.887 39.368 38.487 -0.010 0.000 1.020 29 N HN 0.565 nan 8.380 nan 0.000 0.509 30 G N 0.903 109.631 108.800 -0.119 0.000 2.378 30 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.198 30 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.198 30 G C -1.096 173.429 174.900 -0.626 0.000 1.223 30 G CA -0.862 43.981 45.100 -0.428 0.000 1.088 30 G HN 0.177 nan 8.290 nan 0.000 0.530 31 E N 0.700 120.523 120.200 -0.628 0.000 2.415 31 E HA 0.378 4.726 4.350 -0.004 0.000 0.263 31 E C 0.998 177.488 176.600 -0.184 0.000 0.995 31 E CA 0.550 56.709 56.400 -0.401 0.000 0.915 31 E CB 1.169 30.717 29.700 -0.253 0.000 0.951 31 E HN 1.003 nan 8.360 nan 0.000 0.449 32 A N 4.653 127.421 122.820 -0.088 0.000 2.211 32 A HA 0.188 4.506 4.320 -0.004 0.000 0.208 32 A C 0.361 177.945 177.584 0.000 0.000 1.250 32 A CA 0.142 52.160 52.037 -0.032 0.000 0.935 32 A CB 0.836 19.831 19.000 -0.008 0.000 0.982 32 A HN 0.432 nan 8.150 nan 0.000 0.490 33 I N 0.350 120.941 120.570 0.036 0.000 2.656 33 I HA 0.370 4.538 4.170 -0.004 0.000 0.292 33 I C -1.176 174.996 176.117 0.092 0.000 1.144 33 I CA -0.335 60.992 61.300 0.044 0.000 1.038 33 I CB 2.044 40.032 38.000 -0.020 0.000 1.244 33 I HN 0.076 nan 8.210 nan 0.000 0.420 34 K N 3.281 123.699 120.400 0.029 0.000 2.324 34 K HA 0.600 4.918 4.320 -0.004 0.000 0.253 34 K C -0.758 175.677 176.600 -0.274 0.000 0.932 34 K CA -0.581 55.633 56.287 -0.123 0.000 0.799 34 K CB 2.484 34.858 32.500 -0.209 0.000 1.154 34 K HN 0.445 nan 8.250 nan 0.000 0.425 35 S N 2.809 118.295 115.700 -0.356 0.000 2.474 35 S HA 0.482 4.950 4.470 -0.004 0.000 0.321 35 S C -0.804 173.531 174.600 -0.442 0.000 1.080 35 S CA -0.699 57.346 58.200 -0.259 0.000 1.106 35 S CB 0.139 63.314 63.200 -0.041 0.000 0.984 35 S HN 0.321 nan 8.310 nan 0.000 0.464 36 F N 1.067 121.034 119.950 0.027 0.000 2.535 36 F HA 0.514 5.039 4.527 -0.003 0.000 0.367 36 F C 0.577 176.409 175.800 0.053 0.000 1.096 36 F CA -1.045 56.973 58.000 0.030 0.000 1.088 36 F CB 0.758 39.750 39.000 -0.013 0.000 1.387 36 F HN 0.507 nan 8.300 nan 0.000 0.494 37 H N -0.690 118.492 119.070 0.188 0.000 2.547 37 H HA 0.330 4.883 4.556 -0.005 0.000 0.342 37 H C 0.414 175.777 175.328 0.057 0.000 1.048 37 H CA -0.541 55.561 56.048 0.089 0.000 1.204 37 H CB 1.949 31.750 29.762 0.065 0.000 1.493 37 H HN 0.466 nan 8.280 nan 0.000 0.511 38 V N 5.475 125.310 119.914 -0.131 0.000 2.392 38 V HA -0.212 3.906 4.120 -0.004 0.000 0.249 38 V C 1.932 178.085 176.094 0.098 0.000 1.059 38 V CA 2.074 64.354 62.300 -0.033 0.000 1.051 38 V CB -0.283 31.475 31.823 -0.107 0.000 0.658 38 V HN 0.821 nan 8.190 nan 0.000 0.455 39 R N -0.522 120.159 120.500 0.303 0.000 2.148 39 R HA -0.088 4.249 4.340 -0.004 0.000 0.223 39 R C 1.930 178.326 176.300 0.161 0.000 1.088 39 R CA 1.360 57.596 56.100 0.226 0.000 0.985 39 R CB -0.374 30.066 30.300 0.233 0.000 0.880 39 R HN 0.537 nan 8.270 nan 0.000 0.451 40 D N 0.080 120.592 120.400 0.188 0.000 2.144 40 D HA -0.077 4.561 4.640 -0.004 0.000 0.200 40 D C 1.921 178.190 176.300 -0.052 0.000 0.978 40 D CA 1.366 55.408 54.000 0.070 0.000 0.833 40 D CB -0.415 40.406 40.800 0.034 0.000 0.961 40 D HN 0.319 nan 8.370 nan 0.000 0.470 41 G N 0.998 109.785 108.800 -0.022 0.000 2.446 41 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.217 41 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.217 41 G C 1.586 176.471 174.900 -0.025 0.000 1.168 41 G CA 0.626 45.684 45.100 -0.071 0.000 0.771 41 G HN 0.255 nan 8.290 nan 0.000 0.551 42 L N 1.582 122.826 121.223 0.035 0.000 2.093 42 L HA 0.190 4.528 4.340 -0.004 0.000 0.208 42 L C 2.801 179.728 176.870 0.096 0.000 1.085 42 L CA 2.118 57.006 54.840 0.079 0.000 0.755 42 L CB -0.950 41.176 42.059 0.111 0.000 0.904 42 L HN 0.171 nan 8.230 nan 0.000 0.435 43 G N -0.304 108.554 108.800 0.096 0.000 2.418 43 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 43 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 43 G C 1.655 176.671 174.900 0.193 0.000 1.158 43 G CA 1.166 46.356 45.100 0.150 0.000 0.771 43 G HN 0.459 nan 8.290 nan 0.000 0.545 44 I N 0.434 121.050 120.570 0.077 0.000 2.179 44 I HA -0.133 4.035 4.170 -0.004 0.000 0.242 44 I C 2.615 178.764 176.117 0.054 0.000 1.088 44 I CA 1.008 62.317 61.300 0.015 0.000 1.357 44 I CB -0.018 37.837 38.000 -0.242 0.000 1.051 44 I HN 0.012 nan 8.210 nan 0.000 0.409 45 K N 0.376 120.798 120.400 0.036 0.000 2.147 45 K HA -0.096 4.221 4.320 -0.004 0.000 0.205 45 K C 1.995 178.636 176.600 0.069 0.000 1.049 45 K CA 1.472 57.786 56.287 0.044 0.000 0.936 45 K CB -0.432 32.091 32.500 0.038 0.000 0.722 45 K HN 0.384 nan 8.250 nan 0.000 0.446 46 M N 0.535 120.196 119.600 0.101 0.000 2.117 46 M HA -0.108 4.370 4.480 -0.004 0.000 0.262 46 M C 2.253 178.619 176.300 0.110 0.000 1.065 46 M CA 1.362 56.732 55.300 0.116 0.000 1.114 46 M CB -0.392 32.311 32.600 0.172 0.000 1.361 46 M HN 0.008 nan 8.290 nan 0.000 0.408 47 L N -0.258 121.040 121.223 0.126 0.000 2.012 47 L HA -0.251 4.086 4.340 -0.004 0.000 0.210 47 L C 2.579 179.511 176.870 0.104 0.000 1.073 47 L CA 1.425 56.339 54.840 0.123 0.000 0.748 47 L CB -0.516 41.639 42.059 0.161 0.000 0.891 47 L HN 0.411 nan 8.230 nan 0.000 0.431 48 M N -0.934 118.723 119.600 0.095 0.000 2.175 48 M HA -0.174 4.304 4.480 -0.004 0.000 0.264 48 M C 1.643 177.975 176.300 0.053 0.000 1.063 48 M CA 1.323 56.669 55.300 0.076 0.000 1.119 48 M CB -0.556 32.083 32.600 0.066 0.000 1.377 48 M HN 0.161 nan 8.290 nan 0.000 0.415 49 D N 1.115 121.541 120.400 0.044 0.000 2.178 49 D HA -0.065 4.573 4.640 -0.004 0.000 0.201 49 D C 1.558 177.875 176.300 0.027 0.000 0.980 49 D CA 1.225 55.239 54.000 0.022 0.000 0.842 49 D CB -0.064 40.740 40.800 0.006 0.000 0.948 49 D HN 0.334 nan 8.370 nan 0.000 0.472 50 A N 0.326 123.174 122.820 0.046 0.000 2.327 50 A HA 0.044 4.362 4.320 -0.004 0.000 0.228 50 A C -0.018 177.596 177.584 0.049 0.000 1.275 50 A CA 0.046 52.111 52.037 0.047 0.000 0.875 50 A CB 0.015 19.053 19.000 0.063 0.000 0.925 50 A HN -0.010 nan 8.150 nan 0.000 0.493 51 D N -1.065 119.364 120.400 0.049 0.000 2.981 51 D HA -0.148 4.490 4.640 -0.004 0.000 0.223 51 D C -0.273 176.069 176.300 0.070 0.000 1.151 51 D CA 1.028 55.058 54.000 0.049 0.000 0.827 51 D CB -1.508 39.313 40.800 0.035 0.000 1.101 51 D HN 0.570 nan 8.370 nan 0.000 0.426 52 I N 1.234 121.859 120.570 0.092 0.000 2.355 52 I HA 0.104 4.272 4.170 -0.004 0.000 0.288 52 I C 0.982 177.200 176.117 0.168 0.000 0.999 52 I CA -0.582 60.795 61.300 0.129 0.000 1.163 52 I CB 1.231 39.303 38.000 0.121 0.000 1.316 52 I HN -0.232 nan 8.210 nan 0.000 0.454 53 Q N 4.287 124.220 119.800 0.220 0.000 2.394 53 Q HA 0.429 4.767 4.340 -0.004 0.000 0.248 53 Q C -0.894 175.364 176.000 0.430 0.000 0.992 53 Q CA -0.230 55.745 55.803 0.286 0.000 0.888 53 Q CB 1.959 30.819 28.738 0.203 0.000 1.257 53 Q HN 0.401 nan 8.270 nan 0.000 0.462 54 V N 0.861 120.989 119.914 0.356 0.000 2.638 54 V HA 0.750 4.868 4.120 -0.004 0.000 0.306 54 V C -0.831 175.426 176.094 0.271 0.000 1.052 54 V CA -0.642 61.815 62.300 0.262 0.000 0.885 54 V CB 1.647 33.581 31.823 0.184 0.000 0.999 54 V HN 0.866 nan 8.190 nan 0.000 0.424 55 A N 3.994 126.902 122.820 0.146 0.000 2.469 55 A HA 0.949 5.267 4.320 -0.004 0.000 0.299 55 A C -1.186 176.461 177.584 0.105 0.000 1.098 55 A CA -0.657 51.500 52.037 0.199 0.000 0.737 55 A CB 2.116 21.293 19.000 0.296 0.000 1.312 55 A HN 0.624 nan 8.150 nan 0.000 0.414 56 V N 1.423 121.447 119.914 0.183 0.000 2.483 56 V HA 0.502 4.620 4.120 -0.004 0.000 0.295 56 V C -0.502 175.716 176.094 0.206 0.000 1.035 56 V CA -0.381 62.001 62.300 0.136 0.000 0.896 56 V CB 1.426 33.304 31.823 0.092 0.000 0.986 56 V HN 0.718 nan 8.190 nan 0.000 0.447 57 L N 4.554 125.878 121.223 0.168 0.000 2.427 57 L HA 0.620 4.957 4.340 -0.004 0.000 0.264 57 L C -0.429 176.546 176.870 0.175 0.000 0.989 57 L CA 0.151 55.121 54.840 0.216 0.000 0.865 57 L CB 1.525 43.730 42.059 0.243 0.000 1.209 57 L HN 0.734 nan 8.230 nan 0.000 0.430 58 S N 1.753 117.556 115.700 0.172 0.000 2.526 58 S HA 0.575 5.043 4.470 -0.004 0.000 0.293 58 S C 0.768 175.443 174.600 0.124 0.000 1.092 58 S CA -0.065 58.211 58.200 0.127 0.000 0.980 58 S CB 1.867 65.131 63.200 0.107 0.000 1.048 58 S HN 0.696 nan 8.310 nan 0.000 0.483 59 G N 2.488 111.342 108.800 0.089 0.000 2.985 59 G HA2 0.145 4.103 3.960 -0.004 0.000 0.209 59 G HA3 0.145 4.103 3.960 -0.004 0.000 0.209 59 G C 0.429 175.374 174.900 0.075 0.000 1.165 59 G CA -0.184 44.964 45.100 0.079 0.000 0.776 59 G HN 0.624 nan 8.290 nan 0.000 0.541 60 R N 0.902 121.445 120.500 0.072 0.000 2.352 60 R HA 0.252 4.589 4.340 -0.004 0.000 0.304 60 R C -1.673 174.658 176.300 0.052 0.000 1.104 60 R CA -0.628 55.504 56.100 0.054 0.000 0.991 60 R CB 0.621 30.947 30.300 0.042 0.000 1.140 60 R HN 0.019 nan 8.270 nan 0.000 0.540 61 D N 1.965 122.396 120.400 0.051 0.000 2.255 61 D HA 0.300 4.938 4.640 -0.004 0.000 0.249 61 D C -1.090 175.219 176.300 0.016 0.000 1.078 61 D CA 0.279 54.304 54.000 0.041 0.000 0.896 61 D CB 1.545 42.380 40.800 0.057 0.000 1.194 61 D HN 0.561 nan 8.370 nan 0.000 0.429 62 S N 1.919 117.620 115.700 0.003 0.000 2.547 62 S HA 0.456 4.924 4.470 -0.004 0.000 0.270 62 S C -2.489 172.102 174.600 -0.016 0.000 1.150 62 S CA -1.007 57.188 58.200 -0.009 0.000 0.850 62 S CB 1.963 65.155 63.200 -0.015 0.000 1.118 62 S HN 0.145 nan 8.310 nan 0.000 0.461 63 P HA 0.033 nan 4.420 nan 0.000 0.218 63 P C 1.404 178.693 177.300 -0.020 0.000 1.149 63 P CA 0.856 63.943 63.100 -0.021 0.000 0.817 63 P CB -0.112 31.579 31.700 -0.016 0.000 0.785 64 I N -1.163 119.407 120.570 0.001 0.000 2.113 64 I HA -0.237 3.931 4.170 -0.004 0.000 0.238 64 I C 2.304 178.455 176.117 0.056 0.000 1.070 64 I CA 1.150 62.473 61.300 0.037 0.000 1.332 64 I CB -0.932 37.104 38.000 0.060 0.000 1.044 64 I HN -0.065 nan 8.210 nan 0.000 0.402 65 L N 1.310 122.575 121.223 0.070 0.000 2.043 65 L HA -0.221 4.117 4.340 -0.004 0.000 0.212 65 L C 2.592 179.384 176.870 -0.131 0.000 1.075 65 L CA 1.852 56.725 54.840 0.055 0.000 0.752 65 L CB -0.715 41.373 42.059 0.049 0.000 0.891 65 L HN 0.087 nan 8.230 nan 0.000 0.432 66 R N -1.066 119.347 120.500 -0.145 0.000 2.120 66 R HA -0.179 4.158 4.340 -0.004 0.000 0.234 66 R C 2.343 178.527 176.300 -0.194 0.000 1.123 66 R CA 1.235 57.196 56.100 -0.232 0.000 0.975 66 R CB -0.334 29.872 30.300 -0.156 0.000 0.866 66 R HN 0.264 nan 8.270 nan 0.000 0.446 67 R N 1.056 121.479 120.500 -0.128 0.000 2.090 67 R HA -0.079 4.259 4.340 -0.004 0.000 0.228 67 R C 2.033 178.232 176.300 -0.169 0.000 1.110 67 R CA 1.452 57.484 56.100 -0.112 0.000 0.973 67 R CB -0.256 30.008 30.300 -0.061 0.000 0.869 67 R HN -0.063 nan 8.270 nan 0.000 0.440 68 R N 0.511 120.863 120.500 -0.247 0.000 2.073 68 R HA 0.051 4.389 4.340 -0.004 0.000 0.234 68 R C 2.096 178.165 176.300 -0.385 0.000 1.134 68 R CA 1.877 57.716 56.100 -0.434 0.000 0.952 68 R CB -0.783 28.922 30.300 -0.992 0.000 0.850 68 R HN 0.373 nan 8.270 nan 0.000 0.433 69 I N 0.459 120.810 120.570 -0.366 0.000 2.118 69 I HA -0.334 3.834 4.170 -0.004 0.000 0.241 69 I C 2.322 178.315 176.117 -0.207 0.000 1.070 69 I CA 1.687 62.794 61.300 -0.322 0.000 1.327 69 I CB -0.492 37.212 38.000 -0.493 0.000 1.034 69 I HN 0.364 nan 8.210 nan 0.000 0.405 70 A N 0.251 122.962 122.820 -0.181 0.000 1.883 70 A HA -0.264 4.054 4.320 -0.004 0.000 0.217 70 A C 1.943 179.475 177.584 -0.087 0.000 1.186 70 A CA 2.242 54.222 52.037 -0.095 0.000 0.624 70 A CB -0.682 18.271 19.000 -0.077 0.000 0.822 70 A HN 0.367 nan 8.150 nan 0.000 0.444 71 D N -0.147 120.183 120.400 -0.117 0.000 2.178 71 D HA -0.086 4.552 4.640 -0.004 0.000 0.201 71 D C 1.663 177.904 176.300 -0.098 0.000 0.980 71 D CA 0.895 54.835 54.000 -0.100 0.000 0.842 71 D CB -0.230 40.499 40.800 -0.119 0.000 0.948 71 D HN 0.451 nan 8.370 nan 0.000 0.472 72 L N -0.789 120.355 121.223 -0.132 0.000 2.554 72 L HA 0.152 4.490 4.340 -0.004 0.000 0.226 72 L C 1.381 178.212 176.870 -0.065 0.000 1.137 72 L CA 0.380 55.151 54.840 -0.115 0.000 0.863 72 L CB -0.104 41.850 42.059 -0.175 0.000 0.985 72 L HN 0.128 nan 8.230 nan 0.000 0.451 73 G N 1.126 109.898 108.800 -0.046 0.000 2.160 73 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.251 73 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.251 73 G C 0.231 175.145 174.900 0.023 0.000 1.008 73 G CA -0.174 44.922 45.100 -0.006 0.000 0.724 73 G HN 0.310 nan 8.290 nan 0.000 0.514 74 I N 0.434 121.014 120.570 0.016 0.000 2.517 74 I HA 0.141 4.309 4.170 -0.004 0.000 0.285 74 I C 1.485 177.720 176.117 0.196 0.000 1.106 74 I CA -0.236 61.113 61.300 0.082 0.000 1.402 74 I CB 0.897 38.918 38.000 0.035 0.000 1.399 74 I HN -0.045 nan 8.210 nan 0.000 0.535 75 K N 6.264 126.777 120.400 0.188 0.000 2.334 75 K HA 0.305 4.623 4.320 -0.004 0.000 0.195 75 K C 0.076 176.741 176.600 0.107 0.000 1.045 75 K CA 0.554 56.941 56.287 0.166 0.000 1.004 75 K CB 0.357 32.902 32.500 0.075 0.000 0.837 75 K HN 0.485 nan 8.250 nan 0.000 0.510 76 L N 1.423 122.757 121.223 0.186 0.000 2.329 76 L HA 0.512 4.850 4.340 -0.004 0.000 0.279 76 L C -0.809 176.234 176.870 0.288 0.000 1.014 76 L CA -1.194 53.698 54.840 0.087 0.000 0.814 76 L CB 1.065 43.246 42.059 0.204 0.000 1.257 76 L HN -0.034 nan 8.230 nan 0.000 0.424 77 F N 0.796 120.812 119.950 0.110 0.000 2.725 77 F HA 0.472 4.997 4.527 -0.003 0.000 0.311 77 F C -1.754 174.109 175.800 0.104 0.000 1.121 77 F CA -1.110 56.961 58.000 0.117 0.000 0.978 77 F CB 0.995 40.032 39.000 0.060 0.000 1.274 77 F HN 0.153 nan 8.300 nan 0.000 0.440 78 F N 4.134 124.237 119.950 0.256 0.000 2.434 78 F HA 0.728 5.253 4.527 -0.004 0.000 0.355 78 F C -1.308 174.606 175.800 0.189 0.000 1.115 78 F CA -0.739 57.363 58.000 0.170 0.000 1.010 78 F CB 1.068 40.137 39.000 0.114 0.000 1.234 78 F HN 0.472 nan 8.300 nan 0.000 0.439 79 L N 4.776 126.224 121.223 0.374 0.000 2.341 79 L HA 0.663 5.001 4.340 -0.004 0.000 0.278 79 L C 0.684 177.697 176.870 0.239 0.000 1.005 79 L CA -0.621 54.385 54.840 0.277 0.000 0.818 79 L CB 1.804 43.980 42.059 0.194 0.000 1.259 79 L HN 0.838 nan 8.230 nan 0.000 0.418 80 G N 1.830 110.747 108.800 0.194 0.000 2.176 80 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.232 80 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.232 80 G C -0.021 174.974 174.900 0.159 0.000 0.986 80 G CA -0.135 45.056 45.100 0.152 0.000 0.643 80 G HN 0.563 nan 8.290 nan 0.000 0.522 81 K N 0.961 121.479 120.400 0.197 0.000 2.206 81 K HA 0.666 4.984 4.320 -0.004 0.000 0.264 81 K C 1.780 178.406 176.600 0.043 0.000 0.967 81 K CA -0.783 55.577 56.287 0.121 0.000 0.844 81 K CB 0.761 33.326 32.500 0.108 0.000 1.099 81 K HN 0.257 nan 8.250 nan 0.000 0.441 82 L N 0.634 121.867 121.223 0.017 0.000 2.509 82 L HA 0.326 4.664 4.340 -0.004 0.000 0.222 82 L C 0.514 177.358 176.870 -0.043 0.000 1.123 82 L CA 0.171 55.009 54.840 -0.004 0.000 0.856 82 L CB 0.119 42.181 42.059 0.005 0.000 0.985 82 L HN 0.493 nan 8.230 nan 0.000 0.456 83 E N 2.185 122.345 120.200 -0.066 0.000 2.035 83 E HA 0.145 4.493 4.350 -0.004 0.000 0.271 83 E C -0.114 176.391 176.600 -0.158 0.000 0.953 83 E CA -0.161 56.181 56.400 -0.096 0.000 0.777 83 E CB 1.307 30.965 29.700 -0.071 0.000 1.104 83 E HN 0.326 nan 8.360 nan 0.000 0.408 84 K N 2.829 123.121 120.400 -0.181 0.000 2.366 84 K HA -0.063 4.255 4.320 -0.004 0.000 0.198 84 K C 1.560 177.977 176.600 -0.305 0.000 1.044 84 K CA 0.311 56.451 56.287 -0.245 0.000 0.973 84 K CB 0.390 32.725 32.500 -0.274 0.000 0.767 84 K HN 0.522 nan 8.250 nan 0.000 0.475 85 E N 1.000 121.046 120.200 -0.258 0.000 2.017 85 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 85 E C 1.846 178.295 176.600 -0.251 0.000 0.997 85 E CA 2.138 58.373 56.400 -0.275 0.000 0.804 85 E CB 0.021 29.653 29.700 -0.114 0.000 0.757 85 E HN 0.325 nan 8.360 nan 0.000 0.448 86 T N -1.185 113.310 114.554 -0.098 0.000 2.833 86 T HA -0.034 4.314 4.350 -0.004 0.000 0.269 86 T C 1.951 176.557 174.700 -0.157 0.000 1.054 86 T CA 1.241 63.336 62.100 -0.008 0.000 1.135 86 T CB -0.340 68.513 68.868 -0.024 0.000 0.869 86 T HN 0.254 nan 8.240 nan 0.000 0.466 87 A N 0.596 123.194 122.820 -0.369 0.000 1.930 87 A HA 0.001 4.319 4.320 -0.004 0.000 0.217 87 A C 2.792 180.240 177.584 -0.226 0.000 1.175 87 A CA 1.322 53.006 52.037 -0.588 0.000 0.627 87 A CB -1.453 17.144 19.000 -0.672 0.000 0.815 87 A HN 0.684 nan 8.150 nan 0.000 0.443 88 C N -1.499 117.643 119.300 -0.264 0.000 2.413 88 C HA -0.119 4.339 4.460 -0.004 0.000 0.277 88 C C 2.439 177.365 174.990 -0.107 0.000 1.228 88 C CA 1.075 59.951 59.018 -0.236 0.000 1.731 88 C CB -1.682 25.738 27.740 -0.532 0.000 2.042 88 C HN 0.639 nan 8.230 nan 0.000 0.468 89 F N 1.274 121.242 119.950 0.030 0.000 2.171 89 F HA -0.105 4.420 4.527 -0.003 0.000 0.300 89 F C 2.174 178.027 175.800 0.088 0.000 1.090 89 F CA 1.556 59.591 58.000 0.058 0.000 1.293 89 F CB -1.069 37.944 39.000 0.021 0.000 1.013 89 F HN 0.247 nan 8.300 nan 0.000 0.486 90 D N 0.158 120.706 120.400 0.246 0.000 2.144 90 D HA -0.128 4.510 4.640 -0.004 0.000 0.199 90 D C 2.519 178.981 176.300 0.271 0.000 0.984 90 D CA 0.971 55.121 54.000 0.250 0.000 0.834 90 D CB -0.471 40.517 40.800 0.315 0.000 0.955 90 D HN 0.229 nan 8.370 nan 0.000 0.465 91 L N -0.100 121.312 121.223 0.316 0.000 2.056 91 L HA -0.118 4.219 4.340 -0.004 0.000 0.207 91 L C 2.562 179.637 176.870 0.341 0.000 1.078 91 L CA 0.756 55.832 54.840 0.393 0.000 0.749 91 L CB -0.282 42.076 42.059 0.498 0.000 0.901 91 L HN 0.028 nan 8.230 nan 0.000 0.433 92 M N -0.411 119.416 119.600 0.380 0.000 2.108 92 M HA -0.267 4.211 4.480 -0.004 0.000 0.261 92 M C 2.343 178.686 176.300 0.072 0.000 1.066 92 M CA 1.802 57.260 55.300 0.264 0.000 1.107 92 M CB -0.265 32.531 32.600 0.326 0.000 1.356 92 M HN 0.047 nan 8.290 nan 0.000 0.406 93 K N 0.189 120.658 120.400 0.116 0.000 2.057 93 K HA -0.160 4.158 4.320 -0.004 0.000 0.206 93 K C 1.933 178.533 176.600 -0.000 0.000 1.050 93 K CA 1.438 57.760 56.287 0.058 0.000 0.935 93 K CB 0.009 32.560 32.500 0.086 0.000 0.715 93 K HN 0.339 nan 8.250 nan 0.000 0.439 94 Q N -0.770 119.033 119.800 0.005 0.000 2.084 94 Q HA -0.091 4.246 4.340 -0.004 0.000 0.202 94 Q C 1.921 177.841 176.000 -0.133 0.000 0.978 94 Q CA 1.468 57.247 55.803 -0.040 0.000 0.844 94 Q CB -0.081 28.651 28.738 -0.011 0.000 0.898 94 Q HN 0.431 nan 8.270 nan 0.000 0.426 95 A N -0.064 122.589 122.820 -0.278 0.000 2.167 95 A HA 0.205 4.523 4.320 -0.004 0.000 0.214 95 A C 1.418 178.827 177.584 -0.291 0.000 1.151 95 A CA 0.818 52.569 52.037 -0.476 0.000 0.735 95 A CB -0.344 17.828 19.000 -1.380 0.000 0.802 95 A HN 0.461 nan 8.150 nan 0.000 0.467 96 G N -0.794 107.904 108.800 -0.171 0.000 2.225 96 G HA2 -0.029 3.929 3.960 -0.004 0.000 0.264 96 G HA3 -0.029 3.929 3.960 -0.004 0.000 0.264 96 G C 0.192 175.051 174.900 -0.070 0.000 1.060 96 G CA 0.781 45.828 45.100 -0.089 0.000 0.833 96 G HN 1.843 nan 8.290 nan 0.000 0.498 97 V N -3.268 116.608 119.914 -0.064 0.000 3.141 97 V HA 0.992 5.110 4.120 -0.004 0.000 0.312 97 V C 0.464 176.603 176.094 0.076 0.000 1.157 97 V CA 0.059 62.363 62.300 0.007 0.000 1.041 97 V CB 1.794 33.630 31.823 0.022 0.000 1.071 97 V HN 1.249 nan 8.190 nan 0.000 0.441 98 T N -1.035 113.580 114.554 0.101 0.000 2.912 98 T HA 0.719 5.067 4.350 -0.004 0.000 0.280 98 T C 1.282 176.089 174.700 0.178 0.000 0.989 98 T CA 0.048 62.222 62.100 0.124 0.000 0.995 98 T CB 1.415 70.339 68.868 0.093 0.000 1.077 98 T HN 1.641 nan 8.240 nan 0.000 0.531 99 A N 0.500 123.439 122.820 0.198 0.000 1.908 99 A HA -0.058 4.260 4.320 -0.004 0.000 0.218 99 A C 2.059 179.742 177.584 0.166 0.000 1.181 99 A CA 1.701 53.868 52.037 0.217 0.000 0.627 99 A CB -1.189 17.964 19.000 0.254 0.000 0.818 99 A HN 0.896 nan 8.150 nan 0.000 0.445 100 E N 0.116 120.396 120.200 0.133 0.000 2.331 100 E HA -0.161 4.187 4.350 -0.004 0.000 0.199 100 E C 1.663 178.330 176.600 0.111 0.000 1.008 100 E CA 1.240 57.703 56.400 0.105 0.000 0.843 100 E CB -0.218 29.530 29.700 0.081 0.000 0.761 100 E HN 0.799 nan 8.360 nan 0.000 0.507 101 Q N -0.546 119.335 119.800 0.136 0.000 2.247 101 Q HA 0.165 4.503 4.340 -0.004 0.000 0.204 101 Q C -0.365 175.752 176.000 0.194 0.000 0.872 101 Q CA 0.220 56.110 55.803 0.144 0.000 0.951 101 Q CB 1.047 29.864 28.738 0.132 0.000 1.099 101 Q HN 0.014 nan 8.270 nan 0.000 0.501 102 T N 0.535 115.212 114.554 0.205 0.000 2.856 102 T HA 0.702 5.050 4.350 -0.004 0.000 0.283 102 T C -0.821 173.976 174.700 0.162 0.000 1.008 102 T CA -0.643 61.586 62.100 0.216 0.000 0.997 102 T CB 1.803 70.835 68.868 0.274 0.000 0.992 102 T HN 0.126 nan 8.240 nan 0.000 0.454 103 A N 2.310 125.208 122.820 0.131 0.000 2.380 103 A HA 0.823 5.141 4.320 -0.004 0.000 0.315 103 A C -1.785 175.899 177.584 0.168 0.000 1.101 103 A CA -0.724 51.430 52.037 0.195 0.000 0.771 103 A CB 1.233 20.386 19.000 0.254 0.000 1.287 103 A HN 0.832 nan 8.150 nan 0.000 0.436 104 Y N 0.908 121.309 120.300 0.168 0.000 2.462 104 Y HA 0.693 5.241 4.550 -0.003 0.000 0.346 104 Y C -0.919 175.145 175.900 0.274 0.000 0.976 104 Y CA -0.943 57.247 58.100 0.151 0.000 1.044 104 Y CB 1.633 40.199 38.460 0.178 0.000 1.230 104 Y HN 0.733 nan 8.280 nan 0.000 0.455 105 I N 5.289 125.613 120.570 -0.410 0.000 2.436 105 I HA 0.831 4.999 4.170 -0.004 0.000 0.289 105 I C -0.649 175.411 176.117 -0.095 0.000 1.010 105 I CA -0.282 60.981 61.300 -0.062 0.000 1.098 105 I CB 1.196 39.096 38.000 -0.168 0.000 1.266 105 I HN 0.803 nan 8.210 nan 0.000 0.434 106 G N 4.554 113.582 108.800 0.379 0.000 2.727 106 G HA2 0.351 4.309 3.960 -0.004 0.000 0.289 106 G HA3 0.351 4.309 3.960 -0.004 0.000 0.289 106 G C -0.830 174.276 174.900 0.344 0.000 1.418 106 G CA -0.095 45.245 45.100 0.400 0.000 0.818 106 G HN 0.613 nan 8.290 nan 0.000 0.486 107 D N -1.644 118.900 120.400 0.240 0.000 2.486 107 D HA 0.174 4.811 4.640 -0.004 0.000 0.243 107 D C -0.442 175.933 176.300 0.125 0.000 1.146 107 D CA 0.189 54.278 54.000 0.148 0.000 0.821 107 D CB 1.256 42.098 40.800 0.070 0.000 1.201 107 D HN 0.261 nan 8.370 nan 0.000 0.525 108 D N -0.803 119.681 120.400 0.141 0.000 2.752 108 D HA 0.307 4.945 4.640 -0.004 0.000 0.313 108 D C 0.805 177.184 176.300 0.132 0.000 1.225 108 D CA -0.378 53.697 54.000 0.126 0.000 0.976 108 D CB 1.931 42.785 40.800 0.089 0.000 1.443 108 D HN -0.257 nan 8.370 nan 0.000 0.515 109 S N -0.778 115.026 115.700 0.174 0.000 2.387 109 S HA -0.132 4.336 4.470 -0.004 0.000 0.230 109 S C 1.989 176.585 174.600 -0.006 0.000 1.035 109 S CA 1.428 59.702 58.200 0.123 0.000 1.014 109 S CB -0.232 63.026 63.200 0.096 0.000 0.836 109 S HN 0.439 nan 8.310 nan 0.000 0.466 110 V N 2.225 122.127 119.914 -0.021 0.000 2.688 110 V HA -0.156 3.962 4.120 -0.004 0.000 0.256 110 V C 1.463 177.448 176.094 -0.182 0.000 1.084 110 V CA 1.492 63.747 62.300 -0.075 0.000 1.103 110 V CB -0.631 31.169 31.823 -0.038 0.000 0.688 110 V HN 0.446 nan 8.190 nan 0.000 0.480 111 D N -0.404 119.844 120.400 -0.254 0.000 2.339 111 D HA 0.118 4.756 4.640 -0.004 0.000 0.217 111 D C 2.005 177.688 176.300 -1.027 0.000 1.050 111 D CA 0.231 53.864 54.000 -0.613 0.000 0.856 111 D CB 0.415 40.896 40.800 -0.532 0.000 0.922 111 D HN 0.375 nan 8.370 nan 0.000 0.518 112 L N 0.970 121.890 121.223 -0.505 0.000 2.046 112 L HA -0.115 4.222 4.340 -0.004 0.000 0.208 112 L C -0.432 176.272 176.870 -0.277 0.000 1.077 112 L CA 1.397 56.080 54.840 -0.262 0.000 0.747 112 L CB -1.394 40.665 42.059 -0.001 0.000 0.896 112 L HN 0.003 nan 8.230 nan 0.000 0.432 113 P HA -0.114 nan 4.420 nan 0.000 0.221 113 P C 1.371 178.450 177.300 -0.368 0.000 1.150 113 P CA 1.410 64.367 63.100 -0.239 0.000 0.800 113 P CB 0.036 31.615 31.700 -0.202 0.000 0.787 114 A N -1.226 121.213 122.820 -0.635 0.000 1.930 114 A HA -0.142 4.176 4.320 -0.004 0.000 0.217 114 A C 2.004 179.235 177.584 -0.587 0.000 1.175 114 A CA 1.179 52.696 52.037 -0.867 0.000 0.627 114 A CB -1.726 16.274 19.000 -1.666 0.000 0.815 114 A HN 0.123 nan 8.150 nan 0.000 0.443 115 F N 0.191 119.933 119.950 -0.347 0.000 2.075 115 F HA -0.181 4.343 4.527 -0.004 0.000 0.297 115 F C 2.909 178.649 175.800 -0.099 0.000 1.113 115 F CA 0.636 58.557 58.000 -0.131 0.000 1.218 115 F CB -0.327 38.644 39.000 -0.049 0.000 0.984 115 F HN 0.287 nan 8.300 nan 0.000 0.472 116 A N 0.215 123.089 122.820 0.091 0.000 1.978 116 A HA -0.143 4.174 4.320 -0.004 0.000 0.220 116 A C 2.283 179.880 177.584 0.020 0.000 1.170 116 A CA 1.775 53.842 52.037 0.050 0.000 0.636 116 A CB -1.048 17.968 19.000 0.027 0.000 0.810 116 A HN 0.368 nan 8.150 nan 0.000 0.448 117 A N -1.458 121.302 122.820 -0.100 0.000 1.898 117 A HA 0.104 4.422 4.320 -0.004 0.000 0.214 117 A C 1.363 178.899 177.584 -0.081 0.000 1.183 117 A CA 0.910 52.825 52.037 -0.203 0.000 0.622 117 A CB -0.796 17.776 19.000 -0.712 0.000 0.824 117 A HN 0.505 nan 8.150 nan 0.000 0.444 118 C N -1.068 118.205 119.300 -0.044 0.000 2.520 118 C HA 0.499 4.957 4.460 -0.004 0.000 0.376 118 C C 2.266 177.318 174.990 0.104 0.000 1.268 118 C CA -0.036 59.023 59.018 0.068 0.000 2.414 118 C CB 0.765 28.588 27.740 0.138 0.000 2.521 118 C HN 0.606 nan 8.230 nan 0.000 0.618 119 G N 1.066 109.936 108.800 0.118 0.000 2.403 119 G HA2 0.085 4.043 3.960 -0.004 0.000 0.216 119 G HA3 0.085 4.043 3.960 -0.004 0.000 0.216 119 G C 0.433 175.374 174.900 0.067 0.000 1.154 119 G CA 0.834 45.991 45.100 0.095 0.000 0.784 119 G HN 0.683 nan 8.290 nan 0.000 0.538 120 T N -0.016 114.590 114.554 0.086 0.000 2.876 120 T HA 0.581 4.929 4.350 -0.004 0.000 0.289 120 T C -0.598 174.149 174.700 0.079 0.000 1.014 120 T CA -0.392 61.724 62.100 0.028 0.000 0.986 120 T CB 2.013 70.910 68.868 0.047 0.000 1.021 120 T HN 0.311 nan 8.240 nan 0.000 0.458 121 S N 1.414 117.062 115.700 -0.088 0.000 2.549 121 S HA 0.871 5.339 4.470 -0.004 0.000 0.280 121 S C -1.460 172.973 174.600 -0.278 0.000 1.109 121 S CA -0.877 57.318 58.200 -0.008 0.000 0.905 121 S CB 1.120 64.262 63.200 -0.097 0.000 1.081 121 S HN 0.455 nan 8.310 nan 0.000 0.477 122 F N 0.406 120.311 119.950 -0.075 0.000 2.563 122 F HA 0.817 5.342 4.527 -0.004 0.000 0.316 122 F C 0.275 176.003 175.800 -0.121 0.000 1.076 122 F CA -0.664 57.280 58.000 -0.093 0.000 0.921 122 F CB 2.316 41.287 39.000 -0.048 0.000 1.209 122 F HN 0.977 nan 8.300 nan 0.000 0.462 123 A N 1.751 124.588 122.820 0.028 0.000 2.365 123 A HA 0.796 5.114 4.320 -0.004 0.000 0.318 123 A C -0.623 176.972 177.584 0.019 0.000 1.091 123 A CA -0.836 51.203 52.037 0.003 0.000 0.763 123 A CB 1.046 19.975 19.000 -0.119 0.000 1.248 123 A HN 0.823 nan 8.150 nan 0.000 0.442 124 V N 0.009 119.937 119.914 0.024 0.000 3.051 124 V HA 0.503 4.621 4.120 -0.004 0.000 0.306 124 V C 1.410 177.457 176.094 -0.079 0.000 1.083 124 V CA 0.324 62.615 62.300 -0.015 0.000 1.104 124 V CB 0.430 32.244 31.823 -0.015 0.000 1.027 124 V HN 1.481 nan 8.190 nan 0.000 0.483 125 A N 1.524 124.287 122.820 -0.096 0.000 2.125 125 A HA -0.092 4.226 4.320 -0.004 0.000 0.219 125 A C 1.408 178.815 177.584 -0.296 0.000 1.156 125 A CA 1.402 53.353 52.037 -0.143 0.000 0.671 125 A CB -0.768 18.216 19.000 -0.026 0.000 0.794 125 A HN 1.107 nan 8.150 nan 0.000 0.459 126 D N -0.742 119.409 120.400 -0.415 0.000 2.402 126 D HA 0.406 5.043 4.640 -0.004 0.000 0.216 126 D C 0.548 176.713 176.300 -0.225 0.000 1.128 126 D CA 0.385 54.127 54.000 -0.431 0.000 0.833 126 D CB -0.596 39.828 40.800 -0.627 0.000 0.971 126 D HN 0.303 nan 8.370 nan 0.000 0.503 127 A N 2.150 124.867 122.820 -0.172 0.000 2.425 127 A HA 0.418 4.736 4.320 -0.004 0.000 0.242 127 A C -1.948 175.514 177.584 -0.204 0.000 1.077 127 A CA -0.847 51.109 52.037 -0.134 0.000 0.781 127 A CB -0.094 18.860 19.000 -0.076 0.000 1.020 127 A HN 0.099 nan 8.150 nan 0.000 0.494 128 P HA 0.096 nan 4.420 nan 0.000 0.273 128 P C 0.945 177.933 177.300 -0.521 0.000 1.250 128 P CA -0.152 62.655 63.100 -0.488 0.000 0.793 128 P CB 0.361 31.521 31.700 -0.900 0.000 1.011 129 I N -1.099 119.210 120.570 -0.435 0.000 2.286 129 I HA -0.269 3.899 4.170 -0.004 0.000 0.248 129 I C 2.274 178.268 176.117 -0.206 0.000 1.115 129 I CA 1.401 62.554 61.300 -0.244 0.000 1.392 129 I CB -1.442 36.498 38.000 -0.100 0.000 1.065 129 I HN 0.254 nan 8.210 nan 0.000 0.418 130 Y N 0.612 120.916 120.300 0.007 0.000 2.439 130 Y HA 0.147 4.695 4.550 -0.002 0.000 0.292 130 Y C 2.249 178.175 175.900 0.044 0.000 1.130 130 Y CA 0.555 58.666 58.100 0.018 0.000 1.254 130 Y CB -1.391 37.081 38.460 0.021 0.000 1.000 130 Y HN -0.036 nan 8.280 nan 0.000 0.554 131 V N 1.108 120.965 119.914 -0.096 0.000 2.379 131 V HA -0.173 3.945 4.120 -0.004 0.000 0.243 131 V C 2.223 178.286 176.094 -0.052 0.000 1.035 131 V CA 1.707 64.060 62.300 0.087 0.000 1.035 131 V CB -0.446 31.429 31.823 0.086 0.000 0.673 131 V HN 0.317 nan 8.190 nan 0.000 0.457 132 K N 0.439 120.760 120.400 -0.131 0.000 2.209 132 K HA -0.205 4.113 4.320 -0.004 0.000 0.204 132 K C 1.866 178.380 176.600 -0.143 0.000 1.048 132 K CA 1.665 57.856 56.287 -0.159 0.000 0.940 132 K CB -0.270 32.139 32.500 -0.151 0.000 0.729 132 K HN 0.370 nan 8.250 nan 0.000 0.451 133 N N 0.586 119.235 118.700 -0.085 0.000 2.457 133 N HA -0.048 4.690 4.740 -0.004 0.000 0.180 133 N C 1.231 176.704 175.510 -0.062 0.000 1.050 133 N CA 0.711 53.725 53.050 -0.059 0.000 0.906 133 N CB 0.170 38.652 38.487 -0.008 0.000 0.968 133 N HN 0.165 nan 8.380 nan 0.000 0.445 134 A N -0.230 122.553 122.820 -0.062 0.000 2.178 134 A HA 0.211 4.529 4.320 -0.004 0.000 0.211 134 A C 0.738 178.197 177.584 -0.209 0.000 1.157 134 A CA 0.225 52.233 52.037 -0.049 0.000 0.780 134 A CB -0.292 18.777 19.000 0.114 0.000 0.828 134 A HN 0.140 nan 8.150 nan 0.000 0.476 135 V N -3.668 116.026 119.914 -0.366 0.000 3.096 135 V HA 0.418 4.536 4.120 -0.004 0.000 0.319 135 V C 0.484 176.395 176.094 -0.304 0.000 1.082 135 V CA -0.459 61.556 62.300 -0.476 0.000 1.022 135 V CB 0.998 32.427 31.823 -0.658 0.000 1.103 135 V HN 0.196 nan 8.190 nan 0.000 0.455 136 D N -0.236 119.976 120.400 -0.314 0.000 2.137 136 D HA 0.032 4.669 4.640 -0.004 0.000 0.202 136 D C 0.205 176.356 176.300 -0.249 0.000 0.970 136 D CA 1.988 55.833 54.000 -0.259 0.000 0.837 136 D CB 0.069 40.699 40.800 -0.284 0.000 0.981 136 D HN 0.844 nan 8.370 nan 0.000 0.475 137 H N -0.381 118.404 119.070 -0.476 0.000 2.840 137 H HA 0.368 4.921 4.556 -0.004 0.000 0.340 137 H C -1.362 173.850 175.328 -0.192 0.000 1.004 137 H CA -0.543 55.292 56.048 -0.355 0.000 1.288 137 H CB 1.340 30.811 29.762 -0.485 0.000 1.607 137 H HN -0.359 nan 8.280 nan 0.000 0.522 138 V N 6.991 126.518 119.914 -0.645 0.000 2.406 138 V HA 0.172 4.290 4.120 -0.004 0.000 0.272 138 V C 0.444 176.323 176.094 -0.358 0.000 1.043 138 V CA -0.546 61.529 62.300 -0.375 0.000 0.915 138 V CB 0.588 32.241 31.823 -0.283 0.000 0.988 138 V HN 0.641 nan 8.190 nan 0.000 0.466 139 L N 3.972 125.156 121.223 -0.066 0.000 2.452 139 L HA 0.211 4.549 4.340 -0.004 0.000 0.267 139 L C 1.626 178.495 176.870 -0.001 0.000 1.188 139 L CA 0.173 55.044 54.840 0.051 0.000 0.821 139 L CB 1.242 43.353 42.059 0.088 0.000 1.102 139 L HN 0.831 nan 8.230 nan 0.000 0.470 140 S N -1.437 114.285 115.700 0.037 0.000 2.528 140 S HA 0.035 4.503 4.470 -0.004 0.000 0.219 140 S C 0.702 175.338 174.600 0.061 0.000 0.985 140 S CA -0.240 57.979 58.200 0.032 0.000 0.914 140 S CB -0.083 63.138 63.200 0.037 0.000 0.776 140 S HN 0.664 nan 8.310 nan 0.000 0.526 141 T N 2.754 117.339 114.554 0.051 0.000 2.837 141 T HA 0.325 4.673 4.350 -0.004 0.000 0.285 141 T C -0.247 174.518 174.700 0.108 0.000 0.984 141 T CA -0.450 61.691 62.100 0.069 0.000 1.049 141 T CB 0.662 69.531 68.868 0.001 0.000 0.947 141 T HN 0.359 nan 8.240 nan 0.000 0.472 142 H N 0.710 119.760 119.070 -0.033 0.000 2.852 142 H HA 0.216 4.772 4.556 0.000 0.000 0.362 142 H C 1.241 176.554 175.328 -0.024 0.000 1.122 142 H CA -0.320 55.714 56.048 -0.024 0.000 1.419 142 H CB 0.545 30.297 29.762 -0.018 0.000 1.401 142 H HN 0.810 nan 8.280 nan 0.000 0.609 143 G N -0.027 108.795 108.800 0.037 0.000 2.414 143 G HA2 0.237 4.195 3.960 -0.004 0.000 0.236 143 G HA3 0.237 4.195 3.960 -0.004 0.000 0.236 143 G C 1.008 175.940 174.900 0.054 0.000 1.293 143 G CA 0.164 45.284 45.100 0.033 0.000 0.869 143 G HN 0.901 nan 8.290 nan 0.000 0.556 144 G N 1.248 110.074 108.800 0.045 0.000 2.212 144 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.266 144 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.266 144 G C 1.116 176.051 174.900 0.058 0.000 0.978 144 G CA 0.823 45.963 45.100 0.066 0.000 0.632 144 G HN 0.692 nan 8.290 nan 0.000 0.537 145 K N 0.056 120.427 120.400 -0.049 0.000 2.399 145 K HA 0.458 4.776 4.320 -0.004 0.000 0.204 145 K C 1.437 177.698 176.600 -0.564 0.000 1.023 145 K CA 0.572 56.744 56.287 -0.192 0.000 1.127 145 K CB 0.669 33.150 32.500 -0.031 0.000 0.856 145 K HN 1.423 nan 8.250 nan 0.000 0.514 146 G N 0.767 109.259 108.800 -0.513 0.000 2.145 146 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.145 146 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.145 146 G C 0.897 175.715 174.900 -0.136 0.000 1.017 146 G CA 0.142 45.004 45.100 -0.396 0.000 0.682 146 G HN 0.271 nan 8.290 nan 0.000 0.504 147 A N -0.095 122.684 122.820 -0.068 0.000 1.933 147 A HA 0.258 4.576 4.320 -0.004 0.000 0.218 147 A C 1.911 179.470 177.584 -0.041 0.000 1.175 147 A CA 2.127 54.144 52.037 -0.033 0.000 0.628 147 A CB -0.410 18.589 19.000 -0.002 0.000 0.814 147 A HN 1.203 nan 8.150 nan 0.000 0.444 148 F N 0.431 120.306 119.950 -0.126 0.000 2.186 148 F HA -0.147 4.378 4.527 -0.005 0.000 0.299 148 F C 2.319 178.016 175.800 -0.171 0.000 1.090 148 F CA 1.894 59.803 58.000 -0.151 0.000 1.307 148 F CB 0.009 38.946 39.000 -0.105 0.000 1.019 148 F HN 0.212 nan 8.300 nan 0.000 0.489 149 R N 1.242 121.827 120.500 0.142 0.000 2.096 149 R HA -0.201 4.137 4.340 -0.004 0.000 0.235 149 R C 2.147 178.352 176.300 -0.158 0.000 1.127 149 R CA 2.045 58.156 56.100 0.019 0.000 0.968 149 R CB -0.915 29.383 30.300 -0.003 0.000 0.861 149 R HN 0.534 nan 8.270 nan 0.000 0.440 150 E N -0.373 119.733 120.200 -0.155 0.000 2.077 150 E HA -0.254 4.094 4.350 -0.004 0.000 0.193 150 E C 1.914 178.377 176.600 -0.229 0.000 0.989 150 E CA 1.669 57.973 56.400 -0.160 0.000 0.800 150 E CB -0.177 29.472 29.700 -0.085 0.000 0.746 150 E HN 0.455 nan 8.360 nan 0.000 0.452 151 M N 0.682 120.064 119.600 -0.362 0.000 2.099 151 M HA -0.175 4.303 4.480 -0.004 0.000 0.262 151 M C 2.431 178.413 176.300 -0.530 0.000 1.067 151 M CA 2.205 57.133 55.300 -0.621 0.000 1.124 151 M CB -0.187 31.751 32.600 -1.104 0.000 1.353 151 M HN 0.196 nan 8.290 nan 0.000 0.410 152 S N 0.027 115.429 115.700 -0.498 0.000 2.370 152 S HA -0.195 4.273 4.470 -0.004 0.000 0.226 152 S C 1.427 175.912 174.600 -0.191 0.000 1.033 152 S CA 1.714 59.731 58.200 -0.306 0.000 1.011 152 S CB -0.916 62.212 63.200 -0.121 0.000 0.852 152 S HN 0.506 nan 8.310 nan 0.000 0.457 153 D N 1.578 121.797 120.400 -0.302 0.000 2.123 153 D HA -0.035 4.603 4.640 -0.004 0.000 0.196 153 D C 1.988 178.249 176.300 -0.065 0.000 0.992 153 D CA 1.333 55.060 54.000 -0.455 0.000 0.833 153 D CB -0.400 39.952 40.800 -0.748 0.000 0.954 153 D HN 0.461 nan 8.370 nan 0.000 0.455 154 M N -0.250 119.291 119.600 -0.098 0.000 2.117 154 M HA -0.101 4.377 4.480 -0.004 0.000 0.262 154 M C 2.204 178.519 176.300 0.025 0.000 1.065 154 M CA 1.037 56.326 55.300 -0.019 0.000 1.114 154 M CB -0.122 32.450 32.600 -0.048 0.000 1.361 154 M HN 0.017 nan 8.290 nan 0.000 0.408 155 I N 0.109 120.669 120.570 -0.017 0.000 2.202 155 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 155 I C 2.229 178.390 176.117 0.073 0.000 1.091 155 I CA 1.249 62.563 61.300 0.022 0.000 1.368 155 I CB -0.401 37.578 38.000 -0.034 0.000 1.058 155 I HN 0.258 nan 8.210 nan 0.000 0.410 156 L N 0.196 121.491 121.223 0.120 0.000 2.083 156 L HA -0.245 4.093 4.340 -0.004 0.000 0.209 156 L C 2.680 179.651 176.870 0.168 0.000 1.083 156 L CA 1.388 56.333 54.840 0.176 0.000 0.752 156 L CB -0.520 41.721 42.059 0.304 0.000 0.899 156 L HN 0.350 nan 8.230 nan 0.000 0.433 157 Q N 0.102 120.035 119.800 0.222 0.000 2.119 157 Q HA -0.165 4.173 4.340 -0.004 0.000 0.201 157 Q C 2.249 178.293 176.000 0.074 0.000 0.972 157 Q CA 1.504 57.395 55.803 0.147 0.000 0.847 157 Q CB -0.062 28.805 28.738 0.215 0.000 0.903 157 Q HN 0.464 nan 8.270 nan 0.000 0.433 158 A N 0.340 123.202 122.820 0.069 0.000 2.070 158 A HA -0.168 4.150 4.320 -0.004 0.000 0.220 158 A C 1.660 179.267 177.584 0.039 0.000 1.159 158 A CA 1.305 53.368 52.037 0.044 0.000 0.656 158 A CB -0.268 18.757 19.000 0.041 0.000 0.800 158 A HN 0.521 nan 8.150 nan 0.000 0.453 159 Q N -1.411 118.417 119.800 0.046 0.000 2.280 159 Q HA 0.272 4.610 4.340 -0.004 0.000 0.202 159 Q C 0.917 176.931 176.000 0.023 0.000 0.903 159 Q CA 0.222 56.047 55.803 0.038 0.000 0.948 159 Q CB 0.078 28.844 28.738 0.048 0.000 1.058 159 Q HN 0.813 nan 8.270 nan 0.000 0.493 160 G N 1.819 110.628 108.800 0.015 0.000 2.179 160 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.257 160 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.257 160 G C 0.415 175.301 174.900 -0.024 0.000 1.010 160 G CA 0.556 45.653 45.100 -0.005 0.000 0.736 160 G HN 0.346 nan 8.290 nan 0.000 0.513 161 K N 0.260 120.648 120.400 -0.020 0.000 2.514 161 K HA 0.253 4.571 4.320 -0.004 0.000 0.207 161 K C 2.146 178.660 176.600 -0.144 0.000 1.035 161 K CA 0.541 56.801 56.287 -0.044 0.000 1.113 161 K CB 0.517 33.023 32.500 0.010 0.000 0.846 161 K HN 0.434 nan 8.250 nan 0.000 0.491 162 S N 0.414 115.965 115.700 -0.249 0.000 2.465 162 S HA -0.183 4.285 4.470 -0.004 0.000 0.241 162 S C 1.970 176.061 174.600 -0.848 0.000 1.000 162 S CA 1.545 59.288 58.200 -0.761 0.000 0.964 162 S CB -0.384 62.480 63.200 -0.560 0.000 0.763 162 S HN 0.317 nan 8.310 nan 0.000 0.512 163 S N 1.970 117.440 115.700 -0.383 0.000 2.469 163 S HA -0.090 4.378 4.470 -0.004 0.000 0.238 163 S C 1.861 176.362 174.600 -0.165 0.000 0.998 163 S CA 0.849 58.903 58.200 -0.244 0.000 0.957 163 S CB -1.149 61.978 63.200 -0.123 0.000 0.764 163 S HN 0.962 nan 8.310 nan 0.000 0.514 164 V N -0.785 119.037 119.914 -0.154 0.000 2.759 164 V HA 0.105 4.223 4.120 -0.004 0.000 0.256 164 V C 1.787 178.013 176.094 0.219 0.000 1.080 164 V CA 1.240 63.553 62.300 0.021 0.000 1.101 164 V CB -1.370 30.491 31.823 0.064 0.000 0.698 164 V HN 0.687 nan 8.190 nan 0.000 0.477 165 F N 1.572 121.615 119.950 0.156 0.000 2.831 165 F HA 0.437 4.962 4.527 -0.003 0.000 0.334 165 F C 1.218 177.077 175.800 0.098 0.000 1.071 165 F CA -0.084 58.018 58.000 0.169 0.000 1.172 165 F CB -0.519 38.552 39.000 0.119 0.000 1.054 165 F HN 0.265 nan 8.300 nan 0.000 0.572 166 D N 1.087 121.409 120.400 -0.130 0.000 2.369 166 D HA 0.166 4.804 4.640 -0.004 0.000 0.211 166 D C 0.282 176.586 176.300 0.007 0.000 1.077 166 D CA 0.786 54.788 54.000 0.003 0.000 0.842 166 D CB -0.228 40.479 40.800 -0.154 0.000 0.947 166 D HN 0.310 nan 8.370 nan 0.000 0.509 167 T N -4.569 109.995 114.554 0.015 0.000 2.916 167 T HA 0.671 5.019 4.350 -0.004 0.000 0.305 167 T C 0.955 175.702 174.700 0.078 0.000 1.119 167 T CA -0.385 61.733 62.100 0.030 0.000 1.008 167 T CB 1.738 70.609 68.868 0.005 0.000 1.129 167 T HN -0.082 nan 8.240 nan 0.000 0.480 168 A N 1.275 124.131 122.820 0.060 0.000 1.865 168 A HA -0.124 4.194 4.320 -0.004 0.000 0.217 168 A C 2.300 179.961 177.584 0.129 0.000 1.191 168 A CA 2.150 54.238 52.037 0.086 0.000 0.623 168 A CB -1.188 17.838 19.000 0.043 0.000 0.826 168 A HN 1.011 nan 8.150 nan 0.000 0.444 169 Q N -0.613 119.233 119.800 0.076 0.000 2.061 169 Q HA -0.117 4.221 4.340 -0.004 0.000 0.204 169 Q C 2.002 178.041 176.000 0.064 0.000 0.984 169 Q CA 2.032 57.871 55.803 0.061 0.000 0.846 169 Q CB -0.670 28.087 28.738 0.031 0.000 0.902 169 Q HN 0.536 nan 8.270 nan 0.000 0.421 170 G N -0.110 108.724 108.800 0.057 0.000 2.432 170 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.219 170 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.219 170 G C 1.149 176.089 174.900 0.067 0.000 1.135 170 G CA 0.661 45.781 45.100 0.034 0.000 0.767 170 G HN 0.497 nan 8.290 nan 0.000 0.550 171 F N 0.957 120.904 119.950 -0.006 0.000 2.234 171 F HA 0.212 4.737 4.527 -0.002 0.000 0.296 171 F C 2.281 178.089 175.800 0.015 0.000 1.089 171 F CA 0.581 58.591 58.000 0.016 0.000 1.343 171 F CB -0.049 38.971 39.000 0.034 0.000 1.040 171 F HN -0.005 nan 8.300 nan 0.000 0.498 172 L N 0.382 121.688 121.223 0.138 0.000 2.447 172 L HA -0.210 4.127 4.340 -0.004 0.000 0.225 172 L C 1.550 178.377 176.870 -0.072 0.000 1.148 172 L CA 1.247 56.112 54.840 0.042 0.000 0.808 172 L CB -0.609 41.500 42.059 0.084 0.000 0.928 172 L HN 0.175 nan 8.230 nan 0.000 0.448 173 K N -1.549 118.794 120.400 -0.095 0.000 2.404 173 K HA 0.133 4.451 4.320 -0.004 0.000 0.194 173 K C 0.642 177.166 176.600 -0.126 0.000 1.023 173 K CA -0.067 56.167 56.287 -0.089 0.000 1.094 173 K CB 0.471 32.937 32.500 -0.056 0.000 0.841 173 K HN 0.038 nan 8.250 nan 0.000 0.523 174 S N 0.000 115.568 115.700 -0.220 0.000 2.498 174 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 174 S CA 0.000 58.079 58.200 -0.202 0.000 1.107 174 S CB 0.000 63.088 63.200 -0.186 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517