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 1zko_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHLKXKK YTKTHEWVSI EDKVATVGIT NHAQEQLGDV VYVDLPEVGR DATA SEQUENCE EVKKGEVVAS IESVKAAADV YAPLSGKIVE VNEKLDTEPE LINKDPEGEG DATA SEQUENCE WLFKXEISDE GELEDLLDEQ AYQEFCAQ 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.197 175.328 -0.219 0.000 0.993 -4 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 -4 H CB 0.000 29.768 29.762 0.010 0.000 1.292 -3 H N 0.623 119.829 119.070 0.226 0.000 2.573 -3 H HA 0.144 4.698 4.556 -0.003 0.000 0.351 -3 H C -0.340 175.146 175.328 0.263 0.000 1.163 -3 H CA -0.778 55.378 56.048 0.180 0.000 1.205 -3 H CB 1.652 31.480 29.762 0.111 0.000 1.605 -3 H HN 0.635 nan 8.280 nan 0.000 0.525 -2 H N 2.135 121.322 119.070 0.195 0.000 3.107 -2 H HA -0.044 4.510 4.556 -0.003 0.000 0.301 -2 H C -0.124 175.289 175.328 0.141 0.000 0.981 -2 H CA 0.517 56.632 56.048 0.111 0.000 1.443 -2 H CB -0.338 29.426 29.762 0.004 0.000 1.479 -2 H HN 0.473 nan 8.280 nan 0.000 0.564 -1 H N 5.582 124.516 119.070 -0.225 0.000 2.886 -1 H HA 0.045 4.599 4.556 -0.003 0.000 0.329 -1 H C 0.476 175.508 175.328 -0.495 0.000 1.044 -1 H CA -0.456 55.453 56.048 -0.232 0.000 1.456 -1 H CB 0.525 30.239 29.762 -0.080 0.000 1.464 -1 H HN 0.659 nan 8.280 nan 0.000 0.573 0 H N 2.133 121.103 119.070 -0.167 0.000 2.679 0 H HA -0.010 4.544 4.556 -0.003 0.000 0.369 0 H C 0.007 175.280 175.328 -0.091 0.000 1.178 0 H CA -0.413 55.541 56.048 -0.157 0.000 1.419 0 H CB 1.440 31.139 29.762 -0.104 0.000 1.458 0 H HN 0.291 nan 8.280 nan 0.000 0.605 1 L N 2.487 123.742 121.223 0.054 0.000 2.260 1 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 1 L C -0.086 176.803 176.870 0.032 0.000 1.057 1 L CA 0.244 55.107 54.840 0.037 0.000 0.811 1 L CB 0.112 42.186 42.059 0.024 0.000 1.184 1 L HN 0.546 nan 8.230 nan 0.000 0.429 5 K N 1.653 121.860 120.400 -0.322 0.000 2.400 5 K HA 0.591 4.909 4.320 -0.003 0.000 0.246 5 K C -1.105 175.163 176.600 -0.553 0.000 0.995 5 K CA -0.716 55.418 56.287 -0.255 0.000 0.840 5 K CB 1.505 33.948 32.500 -0.096 0.000 1.293 5 K HN 0.459 nan 8.250 nan 0.000 0.445 6 Y N -0.966 119.288 120.300 -0.077 0.000 2.609 6 Y HA 0.372 4.919 4.550 -0.004 0.000 0.342 6 Y C 0.473 176.285 175.900 -0.147 0.000 1.058 6 Y CA -0.863 57.117 58.100 -0.200 0.000 1.055 6 Y CB 2.116 40.275 38.460 -0.502 0.000 1.292 6 Y HN 0.631 nan 8.280 nan 0.000 0.476 7 T N -2.701 111.855 114.554 0.004 0.000 2.932 7 T HA 0.417 4.765 4.350 -0.003 0.000 0.289 7 T C 0.295 174.942 174.700 -0.087 0.000 1.039 7 T CA -1.032 61.050 62.100 -0.029 0.000 1.024 7 T CB 1.872 70.742 68.868 0.003 0.000 1.090 7 T HN 0.664 nan 8.240 nan 0.000 0.496 8 K N 0.327 120.586 120.400 -0.236 0.000 2.365 8 K HA -0.014 4.304 4.320 -0.003 0.000 0.199 8 K C 1.756 178.212 176.600 -0.240 0.000 1.045 8 K CA 1.294 57.284 56.287 -0.494 0.000 0.962 8 K CB -0.258 31.904 32.500 -0.564 0.000 0.759 8 K HN 0.850 nan 8.250 nan 0.000 0.469 9 T N -1.428 113.102 114.554 -0.039 0.000 3.252 9 T HA -0.022 4.326 4.350 -0.003 0.000 0.250 9 T C -0.132 174.726 174.700 0.264 0.000 1.123 9 T CA -0.133 62.060 62.100 0.156 0.000 1.006 9 T CB -0.332 68.713 68.868 0.295 0.000 0.992 9 T HN 0.233 nan 8.240 nan 0.000 0.547 10 H N 0.620 119.893 119.070 0.338 0.000 2.819 10 H HA -0.099 4.455 4.556 -0.002 0.000 0.315 10 H C -0.415 175.062 175.328 0.249 0.000 1.242 10 H CA 0.871 57.157 56.048 0.396 0.000 1.157 10 H CB -2.042 28.006 29.762 0.477 0.000 1.451 10 H HN 0.689 nan 8.280 nan 0.000 0.430 11 E N 0.462 120.776 120.200 0.191 0.000 2.263 11 E HA 0.441 4.789 4.350 -0.003 0.000 0.264 11 E C 0.482 177.101 176.600 0.032 0.000 0.923 11 E CA -0.968 55.471 56.400 0.066 0.000 0.802 11 E CB 1.932 31.618 29.700 -0.024 0.000 1.228 11 E HN 0.349 nan 8.360 nan 0.000 0.417 12 W N 0.614 121.842 121.300 -0.120 0.000 2.706 12 W HA 0.684 5.341 4.660 -0.006 0.000 0.346 12 W C -1.423 174.913 176.519 -0.304 0.000 1.071 12 W CA -1.074 56.070 57.345 -0.336 0.000 1.206 12 W CB 0.348 29.606 29.460 -0.337 0.000 1.413 12 W HN 0.139 nan 8.180 nan 0.000 0.542 13 V N 2.206 122.039 119.914 -0.135 0.000 2.482 13 V HA 0.244 4.362 4.120 -0.003 0.000 0.295 13 V C -0.221 175.864 176.094 -0.015 0.000 1.026 13 V CA -0.637 61.574 62.300 -0.150 0.000 0.856 13 V CB 1.058 32.780 31.823 -0.167 0.000 1.001 13 V HN 0.620 nan 8.190 nan 0.000 0.424 14 S N 4.993 120.757 115.700 0.105 0.000 2.422 14 S HA 0.695 5.163 4.470 -0.003 0.000 0.308 14 S C -0.716 173.872 174.600 -0.020 0.000 1.097 14 S CA -0.372 57.867 58.200 0.065 0.000 1.099 14 S CB 0.550 63.847 63.200 0.162 0.000 0.976 14 S HN 0.632 nan 8.310 nan 0.000 0.471 15 I N 4.189 124.736 120.570 -0.038 0.000 2.377 15 I HA 0.504 4.672 4.170 -0.003 0.000 0.293 15 I C -0.477 175.619 176.117 -0.036 0.000 0.987 15 I CA 0.015 61.291 61.300 -0.040 0.000 1.185 15 I CB 1.899 39.880 38.000 -0.031 0.000 1.341 15 I HN 0.530 nan 8.210 nan 0.000 0.455 16 E N 6.560 126.738 120.200 -0.036 0.000 2.325 16 E HA 0.379 4.727 4.350 -0.003 0.000 0.248 16 E C -0.316 176.291 176.600 0.011 0.000 0.912 16 E CA -0.287 56.097 56.400 -0.026 0.000 0.782 16 E CB 0.302 29.963 29.700 -0.065 0.000 1.264 16 E HN 0.906 nan 8.360 nan 0.000 0.417 17 D N 2.768 123.193 120.400 0.041 0.000 4.134 17 D HA -0.268 4.370 4.640 -0.003 0.000 0.141 17 D C 0.903 177.219 176.300 0.027 0.000 0.779 17 D CA 1.872 55.901 54.000 0.050 0.000 1.126 17 D CB -0.678 40.173 40.800 0.086 0.000 0.523 17 D HN 0.567 nan 8.370 nan 0.000 0.513 18 K N 0.383 120.800 120.400 0.027 0.000 2.374 18 K HA 0.254 4.572 4.320 -0.003 0.000 0.196 18 K C -0.077 176.527 176.600 0.007 0.000 1.023 18 K CA 0.051 56.349 56.287 0.018 0.000 1.103 18 K CB 0.909 33.423 32.500 0.023 0.000 0.848 18 K HN 0.040 nan 8.250 nan 0.000 0.528 19 V N 1.962 121.874 119.914 -0.004 0.000 2.350 19 V HA 0.355 4.473 4.120 -0.003 0.000 0.276 19 V C -0.230 175.836 176.094 -0.046 0.000 1.028 19 V CA -0.889 61.398 62.300 -0.022 0.000 0.860 19 V CB 1.098 32.901 31.823 -0.033 0.000 0.990 19 V HN 0.116 nan 8.190 nan 0.000 0.453 20 A N 3.867 126.656 122.820 -0.052 0.000 2.288 20 A HA 0.737 5.055 4.320 -0.003 0.000 0.320 20 A C 0.215 177.703 177.584 -0.160 0.000 1.217 20 A CA -0.402 51.580 52.037 -0.092 0.000 0.840 20 A CB 0.710 19.662 19.000 -0.080 0.000 1.179 20 A HN 0.700 nan 8.150 nan 0.000 0.504 21 T N 2.122 116.559 114.554 -0.196 0.000 2.799 21 T HA 0.533 4.881 4.350 -0.003 0.000 0.286 21 T C -0.207 174.166 174.700 -0.545 0.000 0.973 21 T CA -0.220 61.700 62.100 -0.300 0.000 1.035 21 T CB 1.022 69.768 68.868 -0.203 0.000 0.932 21 T HN 0.442 nan 8.240 nan 0.000 0.469 22 V N 2.085 121.470 119.914 -0.882 0.000 2.680 22 V HA 0.954 5.072 4.120 -0.003 0.000 0.309 22 V C 0.504 175.791 176.094 -1.345 0.000 1.052 22 V CA -0.502 61.058 62.300 -1.233 0.000 0.908 22 V CB 1.898 32.921 31.823 -1.333 0.000 1.001 22 V HN 1.104 nan 8.190 nan 0.000 0.431 23 G N 2.658 110.422 108.800 -1.727 0.000 2.634 23 G HA2 0.699 4.657 3.960 -0.003 0.000 0.309 23 G HA3 0.699 4.657 3.960 -0.003 0.000 0.309 23 G C -1.338 173.152 174.900 -0.684 0.000 1.299 23 G CA -0.556 43.941 45.100 -1.004 0.000 0.798 23 G HN 0.982 nan 8.290 nan 0.000 0.490 24 I N -0.797 119.753 120.570 -0.034 0.000 2.498 24 I HA 0.752 4.920 4.170 -0.003 0.000 0.301 24 I C 0.650 177.085 176.117 0.530 0.000 0.984 24 I CA -0.676 60.744 61.300 0.201 0.000 1.204 24 I CB 2.062 40.155 38.000 0.156 0.000 1.362 24 I HN 0.641 nan 8.210 nan 0.000 0.471 25 T N 0.806 115.676 114.554 0.526 0.000 2.788 25 T HA 0.137 4.485 4.350 -0.003 0.000 0.287 25 T C 0.828 175.736 174.700 0.347 0.000 1.007 25 T CA -0.060 62.346 62.100 0.510 0.000 1.005 25 T CB 0.924 70.126 68.868 0.556 0.000 1.012 25 T HN 0.830 nan 8.240 nan 0.000 0.530 26 N N -0.153 118.707 118.700 0.267 0.000 2.149 26 N HA -0.250 4.488 4.740 -0.003 0.000 0.188 26 N C 1.771 177.382 175.510 0.167 0.000 1.019 26 N CA 1.722 54.879 53.050 0.178 0.000 0.857 26 N CB -0.604 37.959 38.487 0.127 0.000 0.997 26 N HN 0.785 nan 8.380 nan 0.000 0.426 27 H N -0.325 118.830 119.070 0.142 0.000 2.352 27 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 27 H C 1.697 177.016 175.328 -0.014 0.000 1.097 27 H CA 1.802 57.872 56.048 0.037 0.000 1.311 27 H CB -0.219 29.558 29.762 0.025 0.000 1.377 27 H HN 0.375 nan 8.280 nan 0.000 0.504 28 A N 1.033 123.972 122.820 0.199 0.000 1.877 28 A HA -0.255 4.063 4.320 -0.003 0.000 0.216 28 A C 2.475 180.100 177.584 0.067 0.000 1.186 28 A CA 2.181 54.307 52.037 0.148 0.000 0.620 28 A CB -0.611 18.547 19.000 0.264 0.000 0.822 28 A HN 0.656 nan 8.150 nan 0.000 0.443 29 Q N 0.182 120.033 119.800 0.085 0.000 2.119 29 Q HA -0.140 4.198 4.340 -0.003 0.000 0.201 29 Q C 1.528 177.528 176.000 0.001 0.000 0.972 29 Q CA 2.068 57.903 55.803 0.052 0.000 0.847 29 Q CB -0.695 28.085 28.738 0.071 0.000 0.903 29 Q HN 0.721 nan 8.270 nan 0.000 0.433 30 E N 0.193 120.370 120.200 -0.039 0.000 2.085 30 E HA -0.205 4.143 4.350 -0.003 0.000 0.194 30 E C 2.216 178.749 176.600 -0.112 0.000 0.994 30 E CA 1.359 57.705 56.400 -0.090 0.000 0.801 30 E CB -0.022 29.589 29.700 -0.149 0.000 0.743 30 E HN 0.445 nan 8.360 nan 0.000 0.453 31 Q N 0.169 119.881 119.800 -0.146 0.000 2.079 31 Q HA -0.094 4.244 4.340 -0.003 0.000 0.200 31 Q C 2.395 178.372 176.000 -0.038 0.000 0.974 31 Q CA 0.908 56.646 55.803 -0.109 0.000 0.840 31 Q CB -0.178 28.495 28.738 -0.109 0.000 0.898 31 Q HN 0.359 nan 8.270 nan 0.000 0.430 32 L N -0.434 120.782 121.223 -0.012 0.000 2.109 32 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 32 L C 1.282 178.155 176.870 0.006 0.000 1.086 32 L CA 0.911 55.758 54.840 0.012 0.000 0.760 32 L CB -0.495 41.582 42.059 0.029 0.000 0.910 32 L HN 0.385 nan 8.230 nan 0.000 0.437 33 G N -0.382 108.417 108.800 -0.002 0.000 2.632 33 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.224 33 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.224 33 G C -0.831 174.075 174.900 0.009 0.000 1.341 33 G CA -0.385 44.715 45.100 -0.001 0.000 0.880 33 G HN 0.173 nan 8.290 nan 0.000 0.566 34 D N 1.223 121.629 120.400 0.009 0.000 2.389 34 D HA 0.361 4.999 4.640 -0.003 0.000 0.263 34 D C 1.145 177.458 176.300 0.021 0.000 1.255 34 D CA 0.750 54.758 54.000 0.013 0.000 0.914 34 D CB 0.828 41.635 40.800 0.011 0.000 1.116 34 D HN 1.116 nan 8.370 nan 0.000 0.502 35 V N 1.128 121.056 119.914 0.023 0.000 2.583 35 V HA 0.251 4.369 4.120 -0.003 0.000 0.287 35 V C 1.147 177.263 176.094 0.037 0.000 1.051 35 V CA -0.516 61.803 62.300 0.031 0.000 1.010 35 V CB 1.307 33.145 31.823 0.024 0.000 0.988 35 V HN 0.365 nan 8.190 nan 0.000 0.478 36 V N 1.007 120.959 119.914 0.063 0.000 3.604 36 V HA 0.516 4.634 4.120 -0.003 0.000 0.277 36 V C 0.122 176.308 176.094 0.154 0.000 1.399 36 V CA 0.399 62.747 62.300 0.081 0.000 1.034 36 V CB -0.693 31.172 31.823 0.069 0.000 0.824 36 V HN 1.113 nan 8.190 nan 0.000 0.439 37 Y N -0.416 119.876 120.300 -0.015 0.000 2.465 37 Y HA 0.667 5.215 4.550 -0.003 0.000 0.323 37 Y C -1.818 174.068 175.900 -0.023 0.000 1.191 37 Y CA -0.924 57.165 58.100 -0.019 0.000 1.082 37 Y CB 1.759 40.209 38.460 -0.017 0.000 1.334 37 Y HN -0.099 nan 8.280 nan 0.000 0.449 38 V N 4.666 124.151 119.914 -0.716 0.000 2.656 38 V HA 0.417 4.535 4.120 -0.003 0.000 0.307 38 V C -1.306 174.260 176.094 -0.880 0.000 1.051 38 V CA -0.718 61.229 62.300 -0.589 0.000 0.893 38 V CB 1.904 33.543 31.823 -0.306 0.000 0.999 38 V HN 0.745 nan 8.190 nan 0.000 0.426 39 D N 3.506 123.604 120.400 -0.503 0.000 2.414 39 D HA 0.558 5.196 4.640 -0.003 0.000 0.232 39 D C -0.645 175.551 176.300 -0.173 0.000 1.070 39 D CA -0.149 53.681 54.000 -0.283 0.000 0.839 39 D CB 1.040 41.816 40.800 -0.041 0.000 1.079 39 D HN 0.412 nan 8.370 nan 0.000 0.521 40 L N 4.340 125.465 121.223 -0.163 0.000 2.375 40 L HA 0.576 4.914 4.340 -0.003 0.000 0.268 40 L C -1.625 175.161 176.870 -0.140 0.000 1.058 40 L CA -1.834 52.927 54.840 -0.132 0.000 0.803 40 L CB 1.168 43.159 42.059 -0.114 0.000 1.212 40 L HN 0.353 nan 8.230 nan 0.000 0.451 41 P HA 0.097 nan 4.420 nan 0.000 0.272 41 P C -1.079 176.138 177.300 -0.138 0.000 1.240 41 P CA -0.414 62.552 63.100 -0.224 0.000 0.791 41 P CB 0.581 32.022 31.700 -0.431 0.000 0.978 42 E N -0.100 120.034 120.200 -0.110 0.000 2.259 42 E HA 0.234 4.582 4.350 -0.003 0.000 0.281 42 E C -0.358 176.210 176.600 -0.053 0.000 1.027 42 E CA -0.911 55.450 56.400 -0.065 0.000 0.838 42 E CB 1.107 30.777 29.700 -0.049 0.000 1.066 42 E HN 0.154 nan 8.360 nan 0.000 0.401 43 V N 2.662 122.563 119.914 -0.023 0.000 2.599 43 V HA 0.131 4.249 4.120 -0.003 0.000 0.300 43 V C 1.376 177.467 176.094 -0.005 0.000 1.034 43 V CA 1.686 63.986 62.300 -0.000 0.000 1.115 43 V CB 0.533 32.369 31.823 0.021 0.000 0.934 43 V HN 1.118 nan 8.190 nan 0.000 0.485 44 G N 4.095 112.894 108.800 -0.001 0.000 2.213 44 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.226 44 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.226 44 G C 0.488 175.381 174.900 -0.012 0.000 0.992 44 G CA 0.202 45.300 45.100 -0.002 0.000 0.632 44 G HN 0.758 nan 8.290 nan 0.000 0.511 45 R N 1.453 121.937 120.500 -0.028 0.000 2.449 45 R HA 0.334 4.672 4.340 -0.003 0.000 0.296 45 R C -0.375 175.907 176.300 -0.031 0.000 1.047 45 R CA -0.048 56.029 56.100 -0.038 0.000 1.018 45 R CB 0.275 30.535 30.300 -0.066 0.000 0.962 45 R HN 0.203 nan 8.270 nan 0.000 0.428 46 E N 4.205 124.392 120.200 -0.022 0.000 2.229 46 E HA 0.142 4.490 4.350 -0.003 0.000 0.283 46 E C -0.453 176.136 176.600 -0.019 0.000 1.030 46 E CA -0.289 56.103 56.400 -0.014 0.000 0.836 46 E CB 1.570 31.266 29.700 -0.007 0.000 1.068 46 E HN 0.458 nan 8.360 nan 0.000 0.401 47 V N 0.076 119.981 119.914 -0.015 0.000 2.823 47 V HA 0.578 4.696 4.120 -0.003 0.000 0.312 47 V C -0.313 175.784 176.094 0.004 0.000 1.072 47 V CA -1.093 61.199 62.300 -0.014 0.000 0.937 47 V CB 2.112 33.914 31.823 -0.036 0.000 1.013 47 V HN 0.414 nan 8.190 nan 0.000 0.430 48 K N 1.853 122.257 120.400 0.007 0.000 2.118 48 K HA 0.433 4.751 4.320 -0.003 0.000 0.254 48 K C -0.340 176.275 176.600 0.025 0.000 0.961 48 K CA -0.861 55.434 56.287 0.013 0.000 0.876 48 K CB 1.718 34.223 32.500 0.008 0.000 1.077 48 K HN 0.839 nan 8.250 nan 0.000 0.440 49 K N 0.740 121.154 120.400 0.024 0.000 2.530 49 K HA -0.128 4.190 4.320 -0.003 0.000 0.280 49 K C 0.618 177.234 176.600 0.027 0.000 1.004 49 K CA 1.468 57.773 56.287 0.030 0.000 1.071 49 K CB -0.094 32.416 32.500 0.016 0.000 0.876 49 K HN 0.831 nan 8.250 nan 0.000 0.487 50 G N 2.743 111.573 108.800 0.050 0.000 2.234 50 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.235 50 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.235 50 G C 0.054 175.003 174.900 0.083 0.000 0.997 50 G CA 0.228 45.345 45.100 0.029 0.000 0.623 50 G HN 0.709 nan 8.290 nan 0.000 0.514 51 E N 0.660 120.911 120.200 0.085 0.000 2.398 51 E HA 0.406 4.754 4.350 -0.003 0.000 0.263 51 E C 0.546 177.233 176.600 0.146 0.000 1.046 51 E CA -0.337 56.116 56.400 0.088 0.000 0.908 51 E CB 0.787 30.508 29.700 0.036 0.000 0.963 51 E HN 0.155 nan 8.360 nan 0.000 0.431 52 V N 5.418 125.417 119.914 0.143 0.000 2.479 52 V HA -0.020 4.098 4.120 -0.003 0.000 0.281 52 V C 1.061 177.141 176.094 -0.025 0.000 1.031 52 V CA 0.252 62.606 62.300 0.089 0.000 1.038 52 V CB 0.791 32.662 31.823 0.080 0.000 0.981 52 V HN 0.684 nan 8.190 nan 0.000 0.478 53 V N 1.720 121.578 119.914 -0.093 0.000 3.548 53 V HA 0.799 4.917 4.120 -0.003 0.000 0.279 53 V C 0.474 176.430 176.094 -0.229 0.000 1.446 53 V CA 0.604 62.779 62.300 -0.208 0.000 1.023 53 V CB 0.192 31.781 31.823 -0.391 0.000 0.820 53 V HN 0.895 nan 8.190 nan 0.000 0.438 54 A N 0.664 123.393 122.820 -0.152 0.000 2.609 54 A HA 0.906 5.224 4.320 -0.003 0.000 0.291 54 A C -0.487 177.043 177.584 -0.090 0.000 1.096 54 A CA 0.148 52.116 52.037 -0.114 0.000 0.684 54 A CB 1.726 20.686 19.000 -0.065 0.000 1.282 54 A HN 1.164 nan 8.150 nan 0.000 0.412 55 S N -0.026 115.640 115.700 -0.058 0.000 2.548 55 S HA 0.849 5.317 4.470 -0.003 0.000 0.286 55 S C -0.943 173.656 174.600 -0.002 0.000 1.098 55 S CA -0.519 57.671 58.200 -0.016 0.000 0.930 55 S CB 1.135 64.364 63.200 0.048 0.000 1.070 55 S HN 0.705 nan 8.310 nan 0.000 0.480 56 I N 1.584 122.167 120.570 0.022 0.000 2.466 56 I HA 0.448 4.616 4.170 -0.003 0.000 0.289 56 I C -0.550 175.623 176.117 0.093 0.000 1.026 56 I CA -0.474 60.848 61.300 0.037 0.000 1.078 56 I CB 2.172 40.178 38.000 0.011 0.000 1.249 56 I HN 0.710 nan 8.210 nan 0.000 0.429 57 E N 4.451 124.745 120.200 0.157 0.000 2.187 57 E HA 0.501 4.849 4.350 -0.003 0.000 0.268 57 E C -0.887 175.771 176.600 0.096 0.000 0.896 57 E CA -0.573 55.907 56.400 0.134 0.000 0.766 57 E CB 2.348 32.145 29.700 0.162 0.000 1.142 57 E HN 0.674 nan 8.360 nan 0.000 0.408 58 S N 0.634 116.369 115.700 0.059 0.000 2.759 58 S HA 0.325 4.793 4.470 -0.003 0.000 0.310 58 S C 1.080 175.699 174.600 0.031 0.000 1.123 58 S CA -0.779 57.447 58.200 0.043 0.000 0.959 58 S CB 1.065 64.284 63.200 0.032 0.000 1.172 58 S HN 0.222 nan 8.310 nan 0.000 0.539 59 V N 1.820 121.747 119.914 0.022 0.000 2.287 59 V HA -0.179 3.939 4.120 -0.003 0.000 0.248 59 V C 2.435 178.536 176.094 0.010 0.000 1.053 59 V CA 2.458 64.766 62.300 0.014 0.000 1.027 59 V CB -1.126 30.704 31.823 0.010 0.000 0.646 59 V HN 1.016 nan 8.190 nan 0.000 0.447 60 K N -0.689 119.718 120.400 0.011 0.000 2.360 60 K HA 0.513 4.832 4.320 -0.003 0.000 0.196 60 K C 0.462 177.070 176.600 0.013 0.000 1.049 60 K CA 0.782 57.074 56.287 0.009 0.000 1.049 60 K CB 0.777 33.281 32.500 0.006 0.000 0.881 60 K HN 0.393 nan 8.250 nan 0.000 0.542 61 A N 0.601 123.433 122.820 0.019 0.000 2.534 61 A HA 0.832 5.150 4.320 -0.003 0.000 0.300 61 A C -1.666 175.938 177.584 0.032 0.000 1.223 61 A CA -0.512 51.540 52.037 0.025 0.000 0.666 61 A CB 1.248 20.265 19.000 0.028 0.000 1.316 61 A HN 0.294 nan 8.150 nan 0.000 0.468 62 A N -1.495 121.348 122.820 0.038 0.000 2.589 62 A HA 0.939 5.258 4.320 -0.003 0.000 0.296 62 A C -0.684 176.926 177.584 0.045 0.000 1.062 62 A CA 0.163 52.226 52.037 0.044 0.000 0.686 62 A CB 0.976 19.999 19.000 0.039 0.000 1.282 62 A HN 2.590 nan 8.150 nan 0.000 0.404 63 A N 1.214 124.055 122.820 0.036 0.000 2.549 63 A HA 0.738 5.056 4.320 -0.003 0.000 0.297 63 A C -1.530 176.029 177.584 -0.043 0.000 1.061 63 A CA -0.533 51.515 52.037 0.018 0.000 0.690 63 A CB 1.212 20.234 19.000 0.035 0.000 1.287 63 A HN 0.682 nan 8.150 nan 0.000 0.402 64 D N 0.507 120.838 120.400 -0.115 0.000 2.264 64 D HA 0.503 5.141 4.640 -0.003 0.000 0.249 64 D C -0.372 175.585 176.300 -0.572 0.000 1.070 64 D CA 0.131 53.966 54.000 -0.275 0.000 0.912 64 D CB 1.784 42.442 40.800 -0.237 0.000 1.193 64 D HN 0.200 nan 8.370 nan 0.000 0.427 65 V N 2.752 122.384 119.914 -0.469 0.000 2.435 65 V HA 0.290 4.408 4.120 -0.003 0.000 0.290 65 V C -0.729 175.106 176.094 -0.432 0.000 1.030 65 V CA -0.702 61.349 62.300 -0.414 0.000 0.881 65 V CB 0.537 32.296 31.823 -0.106 0.000 0.983 65 V HN 0.347 nan 8.190 nan 0.000 0.445 66 Y N 1.951 122.289 120.300 0.064 0.000 2.361 66 Y HA 0.676 5.225 4.550 -0.001 0.000 0.332 66 Y C 0.708 176.651 175.900 0.073 0.000 1.101 66 Y CA -1.069 57.059 58.100 0.047 0.000 1.137 66 Y CB 1.098 39.579 38.460 0.035 0.000 1.207 66 Y HN 0.712 nan 8.280 nan 0.000 0.463 67 A N 5.228 128.171 122.820 0.205 0.000 2.537 67 A HA 0.139 4.457 4.320 -0.003 0.000 0.260 67 A C -1.560 176.108 177.584 0.140 0.000 1.082 67 A CA -0.921 51.223 52.037 0.178 0.000 0.765 67 A CB -0.233 18.831 19.000 0.106 0.000 1.019 67 A HN 0.649 nan 8.150 nan 0.000 0.507 68 P HA 0.082 nan 4.420 nan 0.000 0.231 68 P C -0.095 177.222 177.300 0.028 0.000 1.168 68 P CA 0.859 63.986 63.100 0.045 0.000 0.779 68 P CB 0.104 31.794 31.700 -0.017 0.000 0.844 69 L N -2.023 119.226 121.223 0.044 0.000 2.479 69 L HA 0.360 4.698 4.340 -0.003 0.000 0.255 69 L C -0.122 176.774 176.870 0.043 0.000 1.026 69 L CA -0.925 53.933 54.840 0.030 0.000 0.842 69 L CB 2.013 44.082 42.059 0.017 0.000 1.444 69 L HN -0.398 nan 8.230 nan 0.000 0.409 70 S N -0.222 115.496 115.700 0.029 0.000 2.610 70 S HA 0.881 5.349 4.470 -0.003 0.000 0.273 70 S C 0.238 174.855 174.600 0.029 0.000 1.274 70 S CA 0.252 58.468 58.200 0.027 0.000 1.023 70 S CB 1.592 64.802 63.200 0.017 0.000 0.962 70 S HN 1.002 nan 8.310 nan 0.000 0.523 71 G N 1.468 110.285 108.800 0.028 0.000 2.332 71 G HA2 0.220 4.178 3.960 -0.003 0.000 0.265 71 G HA3 0.220 4.178 3.960 -0.003 0.000 0.265 71 G C -1.779 173.137 174.900 0.026 0.000 1.329 71 G CA -0.860 44.257 45.100 0.028 0.000 0.949 71 G HN 0.680 nan 8.290 nan 0.000 0.476 72 K N 0.331 120.750 120.400 0.032 0.000 2.376 72 K HA 0.588 4.906 4.320 -0.003 0.000 0.257 72 K C -0.014 176.612 176.600 0.043 0.000 0.939 72 K CA -0.940 55.361 56.287 0.024 0.000 0.809 72 K CB 1.039 33.550 32.500 0.019 0.000 1.121 72 K HN 0.385 nan 8.250 nan 0.000 0.425 73 I N 5.963 126.546 120.570 0.022 0.000 2.662 73 I HA -0.063 4.105 4.170 -0.003 0.000 0.285 73 I C 1.279 177.432 176.117 0.060 0.000 1.161 73 I CA 0.333 61.660 61.300 0.046 0.000 1.415 73 I CB 0.509 38.480 38.000 -0.048 0.000 1.385 73 I HN 0.604 nan 8.210 nan 0.000 0.552 74 V N 2.277 122.251 119.914 0.098 0.000 3.612 74 V HA 0.417 4.535 4.120 -0.003 0.000 0.268 74 V C 0.450 176.603 176.094 0.098 0.000 1.365 74 V CA 0.166 62.513 62.300 0.077 0.000 1.044 74 V CB 0.352 32.209 31.823 0.057 0.000 0.820 74 V HN 0.819 nan 8.190 nan 0.000 0.444 75 E N 0.322 120.617 120.200 0.158 0.000 2.375 75 E HA 0.579 4.927 4.350 -0.003 0.000 0.280 75 E C -1.704 175.082 176.600 0.311 0.000 0.972 75 E CA -0.448 56.077 56.400 0.209 0.000 0.782 75 E CB 2.989 32.817 29.700 0.214 0.000 1.229 75 E HN 0.354 nan 8.360 nan 0.000 0.439 76 V N 0.774 120.833 119.914 0.243 0.000 2.914 76 V HA 0.607 4.725 4.120 -0.003 0.000 0.314 76 V C -0.541 175.525 176.094 -0.048 0.000 1.084 76 V CA -1.035 61.356 62.300 0.151 0.000 0.963 76 V CB 1.841 33.688 31.823 0.039 0.000 1.025 76 V HN 0.689 nan 8.190 nan 0.000 0.432 77 N N 1.598 120.011 118.700 -0.478 0.000 2.968 77 N HA 0.207 4.945 4.740 -0.003 0.000 0.271 77 N C 0.885 176.164 175.510 -0.384 0.000 1.174 77 N CA 0.111 52.673 53.050 -0.814 0.000 1.096 77 N CB 0.130 37.640 38.487 -1.628 0.000 1.403 77 N HN 0.839 nan 8.380 nan 0.000 0.522 78 E N 1.039 121.123 120.200 -0.194 0.000 2.209 78 E HA -0.268 4.080 4.350 -0.003 0.000 0.196 78 E C 1.501 178.025 176.600 -0.127 0.000 0.993 78 E CA 1.082 57.407 56.400 -0.125 0.000 0.819 78 E CB 0.098 29.762 29.700 -0.059 0.000 0.745 78 E HN 0.678 nan 8.360 nan 0.000 0.477 79 K N 1.152 121.470 120.400 -0.138 0.000 2.209 79 K HA -0.145 4.173 4.320 -0.003 0.000 0.204 79 K C 1.818 178.345 176.600 -0.121 0.000 1.048 79 K CA 1.155 57.379 56.287 -0.105 0.000 0.940 79 K CB -0.257 32.193 32.500 -0.083 0.000 0.729 79 K HN 0.155 nan 8.250 nan 0.000 0.451 80 L N 1.382 122.499 121.223 -0.176 0.000 2.362 80 L HA -0.131 4.207 4.340 -0.003 0.000 0.219 80 L C 1.429 178.211 176.870 -0.147 0.000 1.134 80 L CA 0.804 55.544 54.840 -0.167 0.000 0.807 80 L CB -0.467 41.462 42.059 -0.216 0.000 0.927 80 L HN 0.208 nan 8.230 nan 0.000 0.447 81 D N -0.525 119.793 120.400 -0.137 0.000 2.219 81 D HA -0.129 4.509 4.640 -0.003 0.000 0.205 81 D C 2.182 178.439 176.300 -0.071 0.000 0.970 81 D CA 1.876 55.805 54.000 -0.119 0.000 0.851 81 D CB 0.065 40.807 40.800 -0.096 0.000 0.943 81 D HN 0.420 nan 8.370 nan 0.000 0.488 82 T N -2.998 111.521 114.554 -0.059 0.000 2.990 82 T HA 0.145 4.493 4.350 -0.003 0.000 0.249 82 T C 0.941 175.622 174.700 -0.031 0.000 1.039 82 T CA -0.189 61.891 62.100 -0.034 0.000 1.036 82 T CB 0.535 69.387 68.868 -0.027 0.000 0.994 82 T HN -0.064 nan 8.240 nan 0.000 0.489 83 E N 2.154 122.327 120.200 -0.047 0.000 3.898 83 E HA 0.271 4.619 4.350 -0.003 0.000 0.219 83 E C -2.091 174.479 176.600 -0.050 0.000 1.207 83 E CA -2.084 54.293 56.400 -0.038 0.000 1.240 83 E CB 1.365 31.044 29.700 -0.034 0.000 1.239 83 E HN 0.189 nan 8.360 nan 0.000 0.422 84 P HA -0.174 nan 4.420 nan 0.000 0.226 84 P C 1.006 178.287 177.300 -0.031 0.000 1.153 84 P CA 0.777 63.842 63.100 -0.058 0.000 0.777 84 P CB 0.266 31.935 31.700 -0.052 0.000 0.794 85 E N 0.911 121.101 120.200 -0.016 0.000 2.401 85 E HA -0.125 4.224 4.350 -0.003 0.000 0.199 85 E C 1.835 178.434 176.600 -0.000 0.000 1.023 85 E CA 0.604 57.002 56.400 -0.002 0.000 0.859 85 E CB -1.173 28.528 29.700 0.002 0.000 0.780 85 E HN 0.308 nan 8.360 nan 0.000 0.523 86 L N 0.605 121.821 121.223 -0.011 0.000 2.191 86 L HA -0.114 4.224 4.340 -0.003 0.000 0.212 86 L C 2.603 179.483 176.870 0.017 0.000 1.103 86 L CA 0.782 55.621 54.840 -0.002 0.000 0.769 86 L CB -0.477 41.570 42.059 -0.021 0.000 0.908 86 L HN 0.091 nan 8.230 nan 0.000 0.438 87 I N 0.110 120.686 120.570 0.010 0.000 2.264 87 I HA -0.312 3.856 4.170 -0.003 0.000 0.248 87 I C 1.854 178.004 176.117 0.055 0.000 1.111 87 I CA 1.672 62.996 61.300 0.040 0.000 1.382 87 I CB -0.368 37.646 38.000 0.023 0.000 1.060 87 I HN 0.387 nan 8.210 nan 0.000 0.418 88 N N 0.514 119.235 118.700 0.036 0.000 2.207 88 N HA -0.096 4.642 4.740 -0.003 0.000 0.182 88 N C 1.762 177.292 175.510 0.034 0.000 1.020 88 N CA 0.725 53.795 53.050 0.034 0.000 0.858 88 N CB 0.041 38.541 38.487 0.021 0.000 0.991 88 N HN 0.227 nan 8.380 nan 0.000 0.427 89 K N -0.174 120.243 120.400 0.029 0.000 2.057 89 K HA -0.083 4.235 4.320 -0.003 0.000 0.207 89 K C -0.121 176.499 176.600 0.033 0.000 1.049 89 K CA 1.076 57.379 56.287 0.026 0.000 0.931 89 K CB 0.112 32.624 32.500 0.020 0.000 0.714 89 K HN 0.080 nan 8.250 nan 0.000 0.440 90 D N -1.309 119.120 120.400 0.048 0.000 2.978 90 D HA 0.102 4.740 4.640 -0.003 0.000 0.268 90 D C -2.171 174.186 176.300 0.095 0.000 1.252 90 D CA -1.521 52.511 54.000 0.054 0.000 0.771 90 D CB 0.958 41.788 40.800 0.050 0.000 1.361 90 D HN -0.168 nan 8.370 nan 0.000 0.558 91 P HA -0.124 nan 4.420 nan 0.000 0.218 91 P C 0.452 177.947 177.300 0.324 0.000 1.148 91 P CA 1.058 64.287 63.100 0.216 0.000 0.822 91 P CB 0.449 32.273 31.700 0.208 0.000 0.784 92 E N -0.953 119.259 120.200 0.019 0.000 2.465 92 E HA 0.236 4.584 4.350 -0.003 0.000 0.195 92 E C 1.312 177.644 176.600 -0.446 0.000 1.028 92 E CA -0.110 55.969 56.400 -0.534 0.000 0.899 92 E CB 0.404 29.670 29.700 -0.722 0.000 1.032 92 E HN 0.264 nan 8.360 nan 0.000 0.468 93 G N 0.973 109.752 108.800 -0.035 0.000 2.665 93 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.204 93 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.204 93 G C 0.839 175.913 174.900 0.290 0.000 1.883 93 G CA -0.210 44.919 45.100 0.049 0.000 0.734 93 G HN 0.097 nan 8.290 nan 0.000 0.811 94 E N 0.220 120.553 120.200 0.221 0.000 2.160 94 E HA -0.071 4.277 4.350 -0.003 0.000 0.195 94 E C 2.029 178.738 176.600 0.182 0.000 0.991 94 E CA 1.023 57.568 56.400 0.242 0.000 0.810 94 E CB -0.393 29.377 29.700 0.118 0.000 0.742 94 E HN 0.353 nan 8.360 nan 0.000 0.466 95 G N 1.335 110.237 108.800 0.170 0.000 3.327 95 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.240 95 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.240 95 G C 0.286 175.266 174.900 0.134 0.000 1.222 95 G CA -0.492 44.654 45.100 0.076 0.000 0.871 95 G HN 0.262 nan 8.290 nan 0.000 0.525 96 W N 0.146 121.570 121.300 0.206 0.000 2.209 96 W HA 0.243 4.904 4.660 0.002 0.000 0.344 96 W C -0.237 176.279 176.519 -0.005 0.000 1.285 96 W CA -0.745 56.690 57.345 0.150 0.000 1.267 96 W CB 0.383 29.957 29.460 0.191 0.000 1.167 96 W HN -0.031 nan 8.180 nan 0.000 0.574 97 L N 2.295 123.508 121.223 -0.018 0.000 2.262 97 L HA 0.212 4.550 4.340 -0.003 0.000 0.197 97 L C 0.346 177.280 176.870 0.107 0.000 1.073 97 L CA 0.737 55.530 54.840 -0.077 0.000 0.800 97 L CB -0.423 41.666 42.059 0.049 0.000 0.987 97 L HN 0.508 nan 8.230 nan 0.000 0.470 98 F N -2.258 117.807 119.950 0.192 0.000 2.713 98 F HA 0.650 5.174 4.527 -0.005 0.000 0.311 98 F C -0.945 175.011 175.800 0.260 0.000 1.141 98 F CA -1.455 56.705 58.000 0.267 0.000 0.939 98 F CB 1.160 40.196 39.000 0.060 0.000 1.325 98 F HN -0.318 nan 8.300 nan 0.000 0.453 102 I N 1.325 121.909 120.570 0.024 0.000 2.662 102 I HA 0.401 4.569 4.170 -0.003 0.000 0.291 102 I C 0.846 176.974 176.117 0.019 0.000 1.046 102 I CA -0.009 61.304 61.300 0.022 0.000 1.361 102 I CB 1.649 39.658 38.000 0.015 0.000 1.429 102 I HN 0.478 nan 8.210 nan 0.000 0.558 103 S N 0.844 116.554 115.700 0.017 0.000 2.512 103 S HA 0.162 4.630 4.470 -0.003 0.000 0.216 103 S C 0.138 174.745 174.600 0.012 0.000 1.006 103 S CA -0.025 58.183 58.200 0.014 0.000 0.915 103 S CB -0.085 63.123 63.200 0.013 0.000 0.824 103 S HN 0.846 nan 8.310 nan 0.000 0.497 104 D N 0.860 121.267 120.400 0.011 0.000 2.337 104 D HA 0.261 4.899 4.640 -0.003 0.000 0.238 104 D C 0.173 176.477 176.300 0.008 0.000 1.331 104 D CA -0.234 53.771 54.000 0.009 0.000 0.967 104 D CB 1.125 41.930 40.800 0.007 0.000 1.382 104 D HN 0.076 nan 8.370 nan 0.000 0.549 105 E N 1.365 121.571 120.200 0.009 0.000 2.265 105 E HA -0.055 4.293 4.350 -0.003 0.000 0.196 105 E C 1.884 178.488 176.600 0.006 0.000 0.996 105 E CA 0.807 57.212 56.400 0.008 0.000 0.832 105 E CB 0.255 29.962 29.700 0.012 0.000 0.756 105 E HN 0.612 nan 8.360 nan 0.000 0.491 106 G N 1.179 109.982 108.800 0.006 0.000 2.448 106 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 106 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 106 G C 1.199 176.100 174.900 0.002 0.000 1.127 106 G CA 0.428 45.531 45.100 0.004 0.000 0.766 106 G HN 0.253 nan 8.290 nan 0.000 0.552 107 E N -0.064 120.137 120.200 0.002 0.000 2.209 107 E HA -0.072 4.276 4.350 -0.003 0.000 0.196 107 E C 2.378 178.976 176.600 -0.003 0.000 0.993 107 E CA 0.336 56.736 56.400 -0.001 0.000 0.819 107 E CB -0.170 29.531 29.700 0.001 0.000 0.745 107 E HN 0.429 nan 8.360 nan 0.000 0.477 108 L N 1.058 122.279 121.223 -0.003 0.000 2.191 108 L HA -0.171 4.167 4.340 -0.003 0.000 0.212 108 L C 2.054 178.924 176.870 -0.001 0.000 1.103 108 L CA 0.739 55.576 54.840 -0.005 0.000 0.769 108 L CB -0.156 41.900 42.059 -0.005 0.000 0.908 108 L HN 0.026 nan 8.230 nan 0.000 0.438 109 E N -0.268 119.933 120.200 0.002 0.000 2.427 109 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 109 E C 1.168 177.769 176.600 0.002 0.000 1.028 109 E CA 0.596 56.999 56.400 0.005 0.000 0.864 109 E CB -0.110 29.593 29.700 0.005 0.000 0.813 109 E HN 0.496 nan 8.360 nan 0.000 0.514 110 D N 0.035 120.433 120.400 -0.003 0.000 2.348 110 D HA 0.049 4.687 4.640 -0.003 0.000 0.211 110 D C 0.841 177.134 176.300 -0.013 0.000 0.998 110 D CA 0.212 54.207 54.000 -0.009 0.000 0.873 110 D CB 0.539 41.332 40.800 -0.012 0.000 0.925 110 D HN 0.156 nan 8.370 nan 0.000 0.524 111 L N 0.392 121.611 121.223 -0.006 0.000 2.416 111 L HA 0.289 4.627 4.340 -0.003 0.000 0.262 111 L C 0.006 176.890 176.870 0.023 0.000 1.093 111 L CA -1.066 53.772 54.840 -0.003 0.000 0.801 111 L CB 0.788 42.840 42.059 -0.010 0.000 1.191 111 L HN -0.275 nan 8.230 nan 0.000 0.459 112 L N 0.915 122.169 121.223 0.053 0.000 2.371 112 L HA 0.183 4.522 4.340 -0.003 0.000 0.272 112 L C 0.128 177.113 176.870 0.191 0.000 1.124 112 L CA -0.073 54.830 54.840 0.105 0.000 0.816 112 L CB 0.456 42.591 42.059 0.126 0.000 1.129 112 L HN 0.564 nan 8.230 nan 0.000 0.448 113 D N 0.560 121.060 120.400 0.166 0.000 2.433 113 D HA 0.025 4.663 4.640 -0.003 0.000 0.255 113 D C 0.767 177.233 176.300 0.277 0.000 1.226 113 D CA -0.395 53.729 54.000 0.206 0.000 1.015 113 D CB 0.466 41.339 40.800 0.122 0.000 1.091 113 D HN 0.630 nan 8.370 nan 0.000 0.527 114 E N -1.292 119.075 120.200 0.279 0.000 2.106 114 E HA -0.240 4.108 4.350 -0.003 0.000 0.192 114 E C 1.734 178.369 176.600 0.057 0.000 0.984 114 E CA 0.784 57.293 56.400 0.181 0.000 0.806 114 E CB 0.084 29.919 29.700 0.226 0.000 0.750 114 E HN 0.466 nan 8.360 nan 0.000 0.458 115 Q N 0.428 120.272 119.800 0.073 0.000 2.050 115 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 115 Q C 2.048 178.073 176.000 0.041 0.000 0.980 115 Q CA 1.731 57.560 55.803 0.043 0.000 0.840 115 Q CB -0.280 28.483 28.738 0.042 0.000 0.898 115 Q HN 0.330 nan 8.270 nan 0.000 0.424 116 A N -0.117 122.744 122.820 0.067 0.000 1.933 116 A HA -0.210 4.109 4.320 -0.003 0.000 0.218 116 A C 1.983 179.622 177.584 0.092 0.000 1.175 116 A CA 1.509 53.589 52.037 0.072 0.000 0.628 116 A CB -0.983 18.061 19.000 0.073 0.000 0.814 116 A HN 0.580 nan 8.150 nan 0.000 0.444 117 Y N 0.322 120.588 120.300 -0.057 0.000 2.220 117 Y HA -0.158 4.389 4.550 -0.005 0.000 0.291 117 Y C 2.488 178.350 175.900 -0.064 0.000 1.129 117 Y CA 2.085 60.122 58.100 -0.106 0.000 1.161 117 Y CB -0.378 37.822 38.460 -0.433 0.000 0.997 117 Y HN 0.426 nan 8.280 nan 0.000 0.522 118 Q N -0.547 119.171 119.800 -0.138 0.000 2.124 118 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 118 Q C 2.374 178.288 176.000 -0.143 0.000 0.977 118 Q CA 1.800 57.503 55.803 -0.166 0.000 0.850 118 Q CB -0.198 28.499 28.738 -0.069 0.000 0.901 118 Q HN 0.470 nan 8.270 nan 0.000 0.429 119 E N 0.371 120.530 120.200 -0.069 0.000 2.051 119 E HA -0.203 4.145 4.350 -0.003 0.000 0.192 119 E C 1.562 178.131 176.600 -0.051 0.000 0.991 119 E CA 1.148 57.524 56.400 -0.039 0.000 0.799 119 E CB -0.491 29.214 29.700 0.008 0.000 0.748 119 E HN 0.526 nan 8.360 nan 0.000 0.449 120 F N 0.706 120.536 119.950 -0.199 0.000 2.120 120 F HA -0.202 4.323 4.527 -0.004 0.000 0.300 120 F C 2.544 178.178 175.800 -0.276 0.000 1.095 120 F CA 1.974 59.846 58.000 -0.214 0.000 1.249 120 F CB -0.878 37.988 39.000 -0.224 0.000 0.995 120 F HN 0.338 nan 8.300 nan 0.000 0.480 121 C N 0.228 119.259 119.300 -0.449 0.000 2.446 121 C HA -0.029 4.429 4.460 -0.003 0.000 0.277 121 C C 3.169 177.970 174.990 -0.316 0.000 1.275 121 C CA 1.055 59.745 59.018 -0.546 0.000 1.727 121 C CB -1.771 25.626 27.740 -0.571 0.000 2.010 121 C HN 0.635 nan 8.230 nan 0.000 0.486 122 A N -0.440 122.252 122.820 -0.213 0.000 1.933 122 A HA -0.120 4.198 4.320 -0.003 0.000 0.218 122 A C 1.548 179.054 177.584 -0.130 0.000 1.175 122 A CA 1.444 53.405 52.037 -0.127 0.000 0.628 122 A CB -0.333 18.613 19.000 -0.090 0.000 0.814 122 A HN 0.651 nan 8.150 nan 0.000 0.444 123 Q N 0.000 119.699 119.800 -0.169 0.000 2.315 123 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 123 Q CA 0.000 55.711 55.803 -0.153 0.000 1.022 123 Q CB 0.000 28.667 28.738 -0.119 0.000 1.108 123 Q HN 0.000 nan 8.270 nan 0.000 0.481