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 2fyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.125 62.100 0.042 0.000 1.349 1 T CB 0.000 68.889 68.868 0.035 0.000 0.612 2 E N 3.413 123.648 120.200 0.058 0.000 2.070 2 E HA 0.404 4.673 4.350 -0.136 0.000 0.282 2 E C -0.407 176.249 176.600 0.094 0.000 1.104 2 E CA -0.333 56.118 56.400 0.084 0.000 0.876 2 E CB 0.310 30.057 29.700 0.079 0.000 1.055 2 E HN 0.416 nan 8.360 nan 0.000 0.401 3 L N 2.857 124.145 121.223 0.108 0.000 2.469 3 L HA 0.384 4.642 4.340 -0.136 0.000 0.253 3 L C 0.968 177.880 176.870 0.071 0.000 1.143 3 L CA -0.761 54.109 54.840 0.050 0.000 0.804 3 L CB 1.146 43.193 42.059 -0.021 0.000 1.214 3 L HN 0.560 nan 8.230 nan 0.000 0.476 4 T N -3.550 110.989 114.554 -0.025 0.000 2.944 4 T HA 0.216 4.484 4.350 -0.136 0.000 0.284 4 T C 0.723 175.266 174.700 -0.261 0.000 1.010 4 T CA -0.831 61.263 62.100 -0.011 0.000 1.025 4 T CB 1.806 70.682 68.868 0.013 0.000 1.079 4 T HN 0.646 nan 8.240 nan 0.000 0.516 5 K N -0.318 119.979 120.400 -0.172 0.000 2.044 5 K HA -0.140 4.098 4.320 -0.136 0.000 0.210 5 K C 2.027 178.547 176.600 -0.134 0.000 1.049 5 K CA 1.718 57.855 56.287 -0.250 0.000 0.927 5 K CB -0.599 31.996 32.500 0.160 0.000 0.713 5 K HN 0.715 nan 8.250 nan 0.000 0.443 6 c N 1.076 119.664 118.600 -0.021 0.000 2.435 6 c HA 0.019 4.508 4.570 -0.136 0.000 0.279 6 c C 2.604 176.743 174.090 0.083 0.000 1.321 6 c CA 0.326 56.697 56.329 0.070 0.000 1.752 6 c CB -0.501 42.064 42.510 0.092 0.000 1.959 6 c HN 0.486 nan 8.230 nan 0.000 0.500 7 K N 1.038 121.424 120.400 -0.023 0.000 2.026 7 K HA -0.095 4.144 4.320 -0.136 0.000 0.208 7 K C 1.930 178.510 176.600 -0.033 0.000 1.048 7 K CA 1.349 57.619 56.287 -0.028 0.000 0.929 7 K CB -0.721 31.745 32.500 -0.057 0.000 0.713 7 K HN 0.358 nan 8.250 nan 0.000 0.439 8 V N 1.032 120.856 119.914 -0.150 0.000 2.261 8 V HA -0.237 3.801 4.120 -0.136 0.000 0.246 8 V C 2.326 178.367 176.094 -0.089 0.000 1.047 8 V CA 2.112 64.305 62.300 -0.177 0.000 1.015 8 V CB -0.585 30.996 31.823 -0.402 0.000 0.642 8 V HN 0.278 nan 8.190 nan 0.000 0.446 9 S N -1.058 114.604 115.700 -0.062 0.000 2.370 9 S HA -0.270 4.119 4.470 -0.136 0.000 0.226 9 S C 1.871 176.431 174.600 -0.066 0.000 1.033 9 S CA 1.938 60.116 58.200 -0.037 0.000 1.011 9 S CB -0.455 62.738 63.200 -0.012 0.000 0.852 9 S HN 0.713 nan 8.310 nan 0.000 0.457 10 H N 1.256 120.303 119.070 -0.039 0.000 2.357 10 H HA 0.161 4.639 4.556 -0.129 0.000 0.301 10 H C 2.354 177.661 175.328 -0.035 0.000 1.082 10 H CA 1.329 57.359 56.048 -0.029 0.000 1.342 10 H CB -0.441 29.305 29.762 -0.027 0.000 1.389 10 H HN 0.407 nan 8.280 nan 0.000 0.511 11 A N 0.960 123.821 122.820 0.068 0.000 1.933 11 A HA -0.103 4.135 4.320 -0.136 0.000 0.218 11 A C 2.061 179.636 177.584 -0.015 0.000 1.175 11 A CA 1.596 53.645 52.037 0.020 0.000 0.628 11 A CB -0.740 18.263 19.000 0.006 0.000 0.814 11 A HN 0.595 nan 8.150 nan 0.000 0.444 12 I N -4.153 116.395 120.570 -0.038 0.000 3.855 12 I HA 0.146 4.235 4.170 -0.136 0.000 0.327 12 I C 1.121 177.186 176.117 -0.086 0.000 1.359 12 I CA 0.022 61.280 61.300 -0.071 0.000 1.142 12 I CB -0.037 37.906 38.000 -0.095 0.000 1.041 12 I HN 0.044 nan 8.210 nan 0.000 0.403 13 K N 1.633 121.992 120.400 -0.068 0.000 2.107 13 K HA -0.285 3.953 4.320 -0.136 0.000 0.211 13 K C 1.488 178.056 176.600 -0.053 0.000 1.049 13 K CA 2.474 58.723 56.287 -0.064 0.000 0.927 13 K CB -0.447 32.007 32.500 -0.076 0.000 0.714 13 K HN 0.457 nan 8.250 nan 0.000 0.452 14 D N 0.906 121.265 120.400 -0.068 0.000 2.311 14 D HA -0.152 4.406 4.640 -0.136 0.000 0.212 14 D C 1.490 177.734 176.300 -0.092 0.000 0.972 14 D CA 0.622 54.576 54.000 -0.076 0.000 0.887 14 D CB -0.015 40.727 40.800 -0.097 0.000 0.915 14 D HN 0.237 nan 8.370 nan 0.000 0.497 15 I N -0.394 120.107 120.570 -0.116 0.000 3.728 15 I HA -0.026 4.063 4.170 -0.136 0.000 0.307 15 I C 0.120 176.279 176.117 0.070 0.000 1.276 15 I CA -0.182 61.047 61.300 -0.117 0.000 1.285 15 I CB 0.026 37.828 38.000 -0.331 0.000 1.038 15 I HN -0.111 nan 8.210 nan 0.000 0.445 16 D N 1.087 121.528 120.400 0.069 0.000 2.583 16 D HA 0.019 4.578 4.640 -0.136 0.000 0.232 16 D C 1.343 177.735 176.300 0.154 0.000 1.128 16 D CA 1.488 55.566 54.000 0.130 0.000 0.859 16 D CB 0.683 41.525 40.800 0.070 0.000 1.169 16 D HN 0.471 nan 8.370 nan 0.000 0.481 17 G N 3.107 112.008 108.800 0.168 0.000 2.270 17 G HA2 -0.372 3.507 3.960 -0.136 0.000 0.268 17 G HA3 -0.372 3.507 3.960 -0.136 0.000 0.268 17 G C 0.458 175.447 174.900 0.149 0.000 0.982 17 G CA 0.728 45.904 45.100 0.127 0.000 0.628 17 G HN 0.664 nan 8.290 nan 0.000 0.544 18 Y N 1.230 121.580 120.300 0.083 0.000 2.721 18 Y HA 0.302 4.759 4.550 -0.155 0.000 0.329 18 Y C 1.330 177.276 175.900 0.077 0.000 1.211 18 Y CA 1.227 59.368 58.100 0.068 0.000 1.512 18 Y CB 0.423 38.918 38.460 0.058 0.000 1.249 18 Y HN 0.433 nan 8.280 nan 0.000 0.549 19 Q N 4.098 123.571 119.800 -0.546 0.000 2.468 19 Q HA -0.232 4.026 4.340 -0.136 0.000 0.256 19 Q C 0.956 176.871 176.000 -0.141 0.000 0.984 19 Q CA 1.732 57.308 55.803 -0.377 0.000 1.110 19 Q CB -1.558 26.980 28.738 -0.333 0.000 1.527 19 Q HN 1.478 nan 8.270 nan 0.000 0.535 20 G N -1.821 106.932 108.800 -0.080 0.000 2.179 20 G HA2 -0.284 3.594 3.960 -0.136 0.000 0.260 20 G HA3 -0.284 3.594 3.960 -0.136 0.000 0.260 20 G C 0.046 174.929 174.900 -0.027 0.000 0.977 20 G CA 0.075 45.153 45.100 -0.037 0.000 0.641 20 G HN 0.398 nan 8.290 nan 0.000 0.533 21 I N 2.492 123.047 120.570 -0.025 0.000 2.325 21 I HA 0.418 4.507 4.170 -0.136 0.000 0.291 21 I C 1.304 177.440 176.117 0.031 0.000 1.019 21 I CA -0.448 60.785 61.300 -0.112 0.000 1.302 21 I CB 0.708 38.487 38.000 -0.369 0.000 1.401 21 I HN 0.392 nan 8.210 nan 0.000 0.485 22 S N 6.335 122.045 115.700 0.017 0.000 2.634 22 S HA 0.368 4.757 4.470 -0.136 0.000 0.261 22 S C 1.194 175.893 174.600 0.165 0.000 1.271 22 S CA -0.620 57.637 58.200 0.094 0.000 0.985 22 S CB 1.225 64.466 63.200 0.069 0.000 0.968 22 S HN 0.571 nan 8.310 nan 0.000 0.568 23 L N -0.030 121.295 121.223 0.169 0.000 2.093 23 L HA -0.063 4.195 4.340 -0.136 0.000 0.208 23 L C 2.233 179.204 176.870 0.167 0.000 1.085 23 L CA 0.793 55.746 54.840 0.189 0.000 0.755 23 L CB -0.621 41.503 42.059 0.108 0.000 0.904 23 L HN 0.612 nan 8.230 nan 0.000 0.435 24 L N -0.202 121.102 121.223 0.135 0.000 2.017 24 L HA -0.229 4.029 4.340 -0.136 0.000 0.208 24 L C 2.436 179.337 176.870 0.051 0.000 1.073 24 L CA 1.737 56.674 54.840 0.161 0.000 0.745 24 L CB -0.673 41.491 42.059 0.174 0.000 0.894 24 L HN 0.216 nan 8.230 nan 0.000 0.432 25 E N -1.902 118.302 120.200 0.005 0.000 2.110 25 E HA -0.253 4.016 4.350 -0.136 0.000 0.193 25 E C 2.172 178.650 176.600 -0.203 0.000 0.988 25 E CA 1.425 57.765 56.400 -0.101 0.000 0.804 25 E CB -0.272 29.392 29.700 -0.061 0.000 0.745 25 E HN 0.513 nan 8.360 nan 0.000 0.458 26 W N 0.756 121.997 121.300 -0.097 0.000 2.381 26 W HA -0.091 4.593 4.660 0.041 0.000 0.301 26 W C 2.587 179.009 176.519 -0.162 0.000 1.205 26 W CA 0.826 58.078 57.345 -0.154 0.000 1.285 26 W CB -0.051 29.338 29.460 -0.117 0.000 1.133 26 W HN 0.075 nan 8.180 nan 0.000 0.521 27 A N -0.758 122.143 122.820 0.135 0.000 1.902 27 A HA -0.284 3.954 4.320 -0.136 0.000 0.217 27 A C 1.888 179.361 177.584 -0.184 0.000 1.181 27 A CA 1.778 53.896 52.037 0.136 0.000 0.623 27 A CB -1.532 17.626 19.000 0.263 0.000 0.818 27 A HN 0.462 nan 8.150 nan 0.000 0.443 28 c N -1.137 116.995 118.600 -0.781 0.000 2.462 28 c HA -0.045 4.443 4.570 -0.136 0.000 0.278 28 c C 2.660 176.410 174.090 -0.565 0.000 1.253 28 c CA 1.297 56.649 56.329 -1.628 0.000 1.713 28 c CB -1.382 40.195 42.510 -1.555 0.000 2.049 28 c HN 0.408 nan 8.230 nan 0.000 0.477 29 V N 1.463 121.221 119.914 -0.259 0.000 2.282 29 V HA -0.239 3.799 4.120 -0.136 0.000 0.249 29 V C 2.484 178.578 176.094 0.000 0.000 1.057 29 V CA 2.455 64.717 62.300 -0.063 0.000 1.032 29 V CB -0.683 31.030 31.823 -0.184 0.000 0.645 29 V HN 0.622 nan 8.190 nan 0.000 0.447 30 L N -1.452 119.781 121.223 0.017 0.000 2.141 30 L HA -0.154 4.104 4.340 -0.136 0.000 0.209 30 L C 2.353 179.125 176.870 -0.162 0.000 1.094 30 L CA 1.583 56.426 54.840 0.005 0.000 0.763 30 L CB -0.625 41.464 42.059 0.049 0.000 0.908 30 L HN 0.376 nan 8.230 nan 0.000 0.437 31 F N 0.512 120.212 119.950 -0.416 0.000 2.095 31 F HA -0.261 4.178 4.527 -0.146 0.000 0.298 31 F C 2.744 178.226 175.800 -0.531 0.000 1.104 31 F CA 1.760 59.223 58.000 -0.895 0.000 1.232 31 F CB -0.297 38.251 39.000 -0.754 0.000 0.987 31 F HN 0.128 nan 8.300 nan 0.000 0.475 32 H N -1.038 117.913 119.070 -0.199 0.000 2.495 32 H HA -0.017 4.451 4.556 -0.146 0.000 0.287 32 H C 2.160 177.392 175.328 -0.161 0.000 1.033 32 H CA 1.615 57.579 56.048 -0.140 0.000 1.307 32 H CB -0.586 29.202 29.762 0.044 0.000 1.401 32 H HN 0.300 nan 8.280 nan 0.000 0.555 33 T N -0.022 114.517 114.554 -0.024 0.000 2.809 33 T HA -0.072 4.196 4.350 -0.136 0.000 0.260 33 T C 1.919 176.597 174.700 -0.037 0.000 1.039 33 T CA 1.670 63.800 62.100 0.050 0.000 1.141 33 T CB 0.017 69.012 68.868 0.212 0.000 0.869 33 T HN 0.451 nan 8.240 nan 0.000 0.437 34 S N -0.824 114.795 115.700 -0.136 0.000 2.847 34 S HA 0.460 4.848 4.470 -0.136 0.000 0.254 34 S C 1.455 175.902 174.600 -0.254 0.000 1.039 34 S CA 0.435 58.557 58.200 -0.130 0.000 1.113 34 S CB 0.396 63.577 63.200 -0.031 0.000 1.092 34 S HN 0.655 nan 8.310 nan 0.000 0.620 35 G N 1.334 109.800 108.800 -0.558 0.000 2.203 35 G HA2 -0.339 3.540 3.960 -0.136 0.000 0.263 35 G HA3 -0.339 3.540 3.960 -0.136 0.000 0.263 35 G C 0.331 175.007 174.900 -0.375 0.000 1.012 35 G CA 0.263 44.897 45.100 -0.777 0.000 0.749 35 G HN 0.847 nan 8.290 nan 0.000 0.512 36 Y N -2.282 117.927 120.300 -0.153 0.000 4.668 36 Y HA -0.177 4.284 4.550 -0.148 0.000 0.234 36 Y C 0.855 176.731 175.900 -0.041 0.000 1.056 36 Y CA 0.436 58.499 58.100 -0.061 0.000 2.025 36 Y CB -2.177 36.298 38.460 0.025 0.000 1.613 36 Y HN 0.581 nan 8.280 nan 0.000 0.653 37 D N 0.838 121.279 120.400 0.069 0.000 2.339 37 D HA 0.260 4.818 4.640 -0.136 0.000 0.241 37 D C 1.298 177.633 176.300 0.058 0.000 1.183 37 D CA 0.676 54.708 54.000 0.053 0.000 0.859 37 D CB 1.017 41.826 40.800 0.015 0.000 1.067 37 D HN 0.303 nan 8.370 nan 0.000 0.484 38 T N 0.915 115.509 114.554 0.067 0.000 3.051 38 T HA -0.144 4.125 4.350 -0.136 0.000 0.269 38 T C 1.051 175.804 174.700 0.089 0.000 1.127 38 T CA 0.992 63.139 62.100 0.078 0.000 1.107 38 T CB -0.058 68.852 68.868 0.070 0.000 0.898 38 T HN 0.476 nan 8.240 nan 0.000 0.517 39 Q N 0.615 120.458 119.800 0.072 0.000 2.188 39 Q HA 0.536 4.795 4.340 -0.136 0.000 0.212 39 Q C 0.479 176.514 176.000 0.058 0.000 0.846 39 Q CA -0.452 55.396 55.803 0.075 0.000 0.989 39 Q CB 0.628 29.401 28.738 0.058 0.000 1.114 39 Q HN 0.638 nan 8.270 nan 0.000 0.488 40 A N 0.991 123.841 122.820 0.050 0.000 2.511 40 A HA 0.319 4.558 4.320 -0.136 0.000 0.242 40 A C -0.117 177.462 177.584 -0.009 0.000 1.069 40 A CA 0.180 52.227 52.037 0.015 0.000 0.763 40 A CB 0.458 19.464 19.000 0.010 0.000 1.001 40 A HN 0.137 nan 8.150 nan 0.000 0.498 41 V N 3.637 123.511 119.914 -0.067 0.000 2.569 41 V HA 0.533 4.571 4.120 -0.136 0.000 0.301 41 V C -0.585 175.416 176.094 -0.155 0.000 1.044 41 V CA -0.359 61.829 62.300 -0.186 0.000 0.874 41 V CB 1.646 33.359 31.823 -0.184 0.000 1.002 41 V HN 0.771 nan 8.190 nan 0.000 0.424 42 V N 3.834 123.640 119.914 -0.179 0.000 2.971 42 V HA 0.570 4.609 4.120 -0.136 0.000 0.309 42 V C -0.585 175.441 176.094 -0.114 0.000 1.130 42 V CA -0.887 61.346 62.300 -0.112 0.000 0.964 42 V CB 2.594 34.376 31.823 -0.067 0.000 1.029 42 V HN 0.856 nan 8.190 nan 0.000 0.427 43 N N 1.007 119.659 118.700 -0.081 0.000 2.483 43 N HA 0.733 5.392 4.740 -0.136 0.000 0.285 43 N C -0.924 174.558 175.510 -0.048 0.000 1.210 43 N CA -0.631 52.381 53.050 -0.063 0.000 0.931 43 N CB 1.416 39.870 38.487 -0.054 0.000 1.220 43 N HN 0.941 nan 8.380 nan 0.000 0.542 44 D N -1.344 119.031 120.400 -0.043 0.000 2.808 44 D HA 0.450 5.008 4.640 -0.136 0.000 0.249 44 D C -1.073 175.201 176.300 -0.043 0.000 1.151 44 D CA -0.518 53.458 54.000 -0.040 0.000 1.089 44 D CB 0.357 41.133 40.800 -0.039 0.000 1.295 44 D HN 0.217 nan 8.370 nan 0.000 0.631 45 N N -2.234 116.439 118.700 -0.046 0.000 2.225 45 N HA 0.527 5.185 4.740 -0.136 0.000 0.298 45 N C 0.385 175.852 175.510 -0.070 0.000 1.076 45 N CA 0.284 53.303 53.050 -0.052 0.000 0.792 45 N CB 1.932 40.393 38.487 -0.045 0.000 1.498 45 N HN 0.842 nan 8.380 nan 0.000 0.474 46 G N 0.342 109.095 108.800 -0.078 0.000 2.232 46 G HA2 -0.197 3.681 3.960 -0.136 0.000 0.226 46 G HA3 -0.197 3.681 3.960 -0.136 0.000 0.226 46 G C -0.133 174.691 174.900 -0.128 0.000 0.996 46 G CA 0.470 45.498 45.100 -0.119 0.000 0.626 46 G HN 1.163 nan 8.290 nan 0.000 0.509 47 S N -0.557 115.095 115.700 -0.079 0.000 2.595 47 S HA 0.841 5.230 4.470 -0.136 0.000 0.281 47 S C -0.664 173.938 174.600 0.003 0.000 1.117 47 S CA 0.578 58.760 58.200 -0.031 0.000 0.873 47 S CB 2.715 65.889 63.200 -0.042 0.000 1.108 47 S HN 0.780 nan 8.310 nan 0.000 0.477 48 T N 2.020 116.612 114.554 0.063 0.000 2.876 48 T HA 0.558 4.826 4.350 -0.136 0.000 0.289 48 T C -1.226 173.487 174.700 0.023 0.000 1.014 48 T CA -0.758 61.327 62.100 -0.024 0.000 0.986 48 T CB 1.486 70.283 68.868 -0.117 0.000 1.021 48 T HN 0.729 nan 8.240 nan 0.000 0.458 49 E N 1.325 121.454 120.200 -0.119 0.000 2.199 49 E HA 0.481 4.750 4.350 -0.136 0.000 0.269 49 E C -1.381 175.149 176.600 -0.116 0.000 0.899 49 E CA -0.799 55.630 56.400 0.048 0.000 0.772 49 E CB 1.744 31.492 29.700 0.081 0.000 1.155 49 E HN 0.526 nan 8.360 nan 0.000 0.408 50 Y N 0.566 120.954 120.300 0.146 0.000 2.429 50 Y HA 0.530 4.997 4.550 -0.138 0.000 0.342 50 Y C 0.916 176.912 175.900 0.159 0.000 1.004 50 Y CA -0.176 58.004 58.100 0.132 0.000 1.075 50 Y CB 2.030 40.560 38.460 0.118 0.000 1.214 50 Y HN 0.825 nan 8.280 nan 0.000 0.455 51 G N 1.225 110.193 108.800 0.280 0.000 2.697 51 G HA2 -0.301 3.578 3.960 -0.136 0.000 0.240 51 G HA3 -0.301 3.578 3.960 -0.136 0.000 0.240 51 G C 0.452 175.466 174.900 0.191 0.000 1.346 51 G CA 0.009 45.245 45.100 0.226 0.000 0.887 51 G HN 0.843 nan 8.290 nan 0.000 0.569 52 L N -0.889 120.428 121.223 0.157 0.000 2.043 52 L HA 0.070 4.329 4.340 -0.136 0.000 0.212 52 L C 2.508 179.349 176.870 -0.048 0.000 1.075 52 L CA 3.010 57.858 54.840 0.014 0.000 0.752 52 L CB -0.572 41.436 42.059 -0.085 0.000 0.891 52 L HN 0.536 nan 8.230 nan 0.000 0.432 53 F N -1.062 119.016 119.950 0.212 0.000 2.789 53 F HA 0.124 4.557 4.527 -0.156 0.000 0.300 53 F C 0.931 177.065 175.800 0.555 0.000 1.132 53 F CA -0.134 58.110 58.000 0.406 0.000 1.404 53 F CB -0.065 39.135 39.000 0.333 0.000 1.114 53 F HN 0.042 nan 8.300 nan 0.000 0.584 54 Q N 0.981 121.068 119.800 0.478 0.000 2.453 54 Q HA -0.205 4.053 4.340 -0.136 0.000 0.330 54 Q C -0.336 175.920 176.000 0.427 0.000 1.417 54 Q CA 0.568 56.589 55.803 0.363 0.000 0.902 54 Q CB -1.941 26.948 28.738 0.252 0.000 1.154 54 Q HN 0.462 nan 8.270 nan 0.000 0.395 55 I N 0.625 121.451 120.570 0.426 0.000 2.471 55 I HA 0.052 4.140 4.170 -0.136 0.000 0.286 55 I C 1.105 177.486 176.117 0.439 0.000 1.079 55 I CA 0.169 61.670 61.300 0.336 0.000 1.398 55 I CB 1.074 39.202 38.000 0.213 0.000 1.403 55 I HN 0.148 nan 8.210 nan 0.000 0.530 56 S N 3.996 119.996 115.700 0.499 0.000 2.565 56 S HA 0.075 4.463 4.470 -0.136 0.000 0.274 56 S C 0.897 175.762 174.600 0.442 0.000 1.309 56 S CA -0.811 57.681 58.200 0.486 0.000 1.043 56 S CB 0.825 64.318 63.200 0.488 0.000 0.939 56 S HN 0.701 nan 8.310 nan 0.000 0.504 57 D N 3.613 124.248 120.400 0.392 0.000 2.363 57 D HA -0.071 4.488 4.640 -0.136 0.000 0.226 57 D C 1.577 178.017 176.300 0.233 0.000 1.020 57 D CA 0.278 54.450 54.000 0.285 0.000 0.892 57 D CB -0.212 40.791 40.800 0.337 0.000 0.900 57 D HN 0.615 nan 8.370 nan 0.000 0.531 58 R N -0.411 120.184 120.500 0.157 0.000 2.070 58 R HA -0.101 4.157 4.340 -0.136 0.000 0.233 58 R C 0.769 176.867 176.300 -0.337 0.000 1.137 58 R CA 1.600 57.648 56.100 -0.087 0.000 0.945 58 R CB -0.220 29.846 30.300 -0.390 0.000 0.845 58 R HN 0.223 nan 8.270 nan 0.000 0.430 59 F N -3.501 116.387 119.950 -0.103 0.000 2.834 59 F HA 0.271 4.715 4.527 -0.138 0.000 0.332 59 F C 0.837 176.239 175.800 -0.663 0.000 1.056 59 F CA -0.761 56.932 58.000 -0.512 0.000 1.178 59 F CB -0.005 38.433 39.000 -0.937 0.000 1.037 59 F HN -0.010 nan 8.300 nan 0.000 0.580 60 W N -0.071 121.321 121.300 0.152 0.000 2.630 60 W HA 0.258 4.846 4.660 -0.121 0.000 0.275 60 W C 0.811 177.321 176.519 -0.014 0.000 1.192 60 W CA 0.165 57.537 57.345 0.044 0.000 1.410 60 W CB -0.268 29.190 29.460 -0.003 0.000 1.075 60 W HN -0.058 nan 8.180 nan 0.000 0.581 61 c N -0.236 118.466 118.600 0.171 0.000 2.848 61 c HA 0.736 5.225 4.570 -0.136 0.000 0.317 61 c C -0.323 173.735 174.090 -0.052 0.000 1.260 61 c CA -1.683 54.662 56.329 0.027 0.000 1.656 61 c CB 1.288 43.777 42.510 -0.035 0.000 2.174 61 c HN 0.156 nan 8.230 nan 0.000 0.479 62 K N 1.626 121.967 120.400 -0.098 0.000 2.211 62 K HA 0.609 4.848 4.320 -0.136 0.000 0.275 62 K C 0.009 176.540 176.600 -0.115 0.000 1.024 62 K CA 0.187 56.401 56.287 -0.122 0.000 0.887 62 K CB 0.985 33.415 32.500 -0.116 0.000 1.084 62 K HN 1.067 nan 8.250 nan 0.000 0.463 63 S N 1.692 117.353 115.700 -0.065 0.000 2.607 63 S HA 0.181 4.570 4.470 -0.136 0.000 0.303 63 S C 0.929 175.551 174.600 0.036 0.000 1.086 63 S CA -0.417 57.778 58.200 -0.008 0.000 0.995 63 S CB 1.627 64.896 63.200 0.115 0.000 1.084 63 S HN 0.685 nan 8.310 nan 0.000 0.507 64 S N 0.230 115.961 115.700 0.051 0.000 2.399 64 S HA -0.167 4.222 4.470 -0.136 0.000 0.231 64 S C 1.477 176.130 174.600 0.089 0.000 1.022 64 S CA 1.105 59.338 58.200 0.054 0.000 0.983 64 S CB -0.788 62.442 63.200 0.049 0.000 0.803 64 S HN 0.878 nan 8.310 nan 0.000 0.480 65 E N -0.018 120.257 120.200 0.125 0.000 2.268 65 E HA -0.102 4.167 4.350 -0.136 0.000 0.195 65 E C -0.250 176.484 176.600 0.222 0.000 0.995 65 E CA 0.616 57.100 56.400 0.140 0.000 0.836 65 E CB 0.057 29.840 29.700 0.137 0.000 0.763 65 E HN 0.540 nan 8.360 nan 0.000 0.491 66 F N 0.124 120.086 119.950 0.019 0.000 2.766 66 F HA 0.388 4.833 4.527 -0.137 0.000 0.355 66 F C -2.664 173.133 175.800 -0.005 0.000 1.434 66 F CA -2.922 55.078 58.000 0.001 0.000 1.139 66 F CB 1.369 40.366 39.000 -0.005 0.000 1.816 66 F HN -0.144 nan 8.300 nan 0.000 0.600 67 P HA -0.116 nan 4.420 nan 0.000 0.225 67 P C 1.282 178.451 177.300 -0.218 0.000 1.148 67 P CA 1.078 64.115 63.100 -0.104 0.000 0.779 67 P CB 0.198 31.885 31.700 -0.021 0.000 0.780 68 E N -0.066 119.966 120.200 -0.279 0.000 2.481 68 E HA -0.020 4.248 4.350 -0.136 0.000 0.195 68 E C 0.475 176.722 176.600 -0.589 0.000 1.047 68 E CA -0.154 56.079 56.400 -0.278 0.000 0.867 68 E CB -0.069 29.634 29.700 0.006 0.000 0.858 68 E HN 0.046 nan 8.360 nan 0.000 0.513 69 S N 0.791 115.780 115.700 -1.184 0.000 2.536 69 S HA -0.159 4.230 4.470 -0.136 0.000 0.290 69 S C 1.054 175.410 174.600 -0.407 0.000 1.302 69 S CA 0.189 57.775 58.200 -1.023 0.000 1.037 69 S CB 0.871 63.611 63.200 -0.765 0.000 0.804 69 S HN 0.306 nan 8.310 nan 0.000 0.506 70 E N 3.060 123.122 120.200 -0.230 0.000 2.110 70 E HA -0.230 4.038 4.350 -0.136 0.000 0.193 70 E C 0.968 177.481 176.600 -0.145 0.000 0.988 70 E CA 1.484 57.805 56.400 -0.131 0.000 0.804 70 E CB -0.402 29.260 29.700 -0.064 0.000 0.745 70 E HN 0.873 nan 8.360 nan 0.000 0.458 71 N N -0.446 118.163 118.700 -0.151 0.000 2.725 71 N HA -0.237 4.421 4.740 -0.136 0.000 0.251 71 N C 0.440 175.919 175.510 -0.052 0.000 1.031 71 N CA 0.312 53.307 53.050 -0.092 0.000 0.720 71 N CB -1.001 37.422 38.487 -0.105 0.000 0.930 71 N HN 0.248 nan 8.380 nan 0.000 0.543 72 I N -0.674 119.853 120.570 -0.072 0.000 2.315 72 I HA -0.337 3.751 4.170 -0.136 0.000 0.251 72 I C 2.150 178.325 176.117 0.097 0.000 1.125 72 I CA 1.306 62.591 61.300 -0.024 0.000 1.392 72 I CB -0.347 37.566 38.000 -0.146 0.000 1.065 72 I HN 0.525 nan 8.210 nan 0.000 0.424 73 c N 0.914 119.609 118.600 0.158 0.000 2.500 73 c HA 0.197 4.686 4.570 -0.136 0.000 0.273 73 c C 1.753 175.861 174.090 0.030 0.000 1.428 73 c CA 0.483 56.876 56.329 0.107 0.000 1.766 73 c CB -1.435 41.142 42.510 0.113 0.000 1.817 73 c HN 0.783 nan 8.230 nan 0.000 0.543 74 G N 1.238 110.044 108.800 0.010 0.000 2.298 74 G HA2 -0.251 3.628 3.960 -0.136 0.000 0.287 74 G HA3 -0.251 3.628 3.960 -0.136 0.000 0.287 74 G C -0.361 174.524 174.900 -0.025 0.000 1.075 74 G CA 0.556 45.646 45.100 -0.017 0.000 0.960 74 G HN 0.622 nan 8.290 nan 0.000 0.502 75 I N -0.783 119.770 120.570 -0.029 0.000 2.918 75 I HA 0.580 4.668 4.170 -0.136 0.000 0.301 75 I C 0.238 176.316 176.117 -0.065 0.000 1.312 75 I CA -0.807 60.468 61.300 -0.041 0.000 1.007 75 I CB 1.999 39.978 38.000 -0.035 0.000 1.281 75 I HN 0.248 nan 8.210 nan 0.000 0.440 76 S N 3.781 119.437 115.700 -0.073 0.000 2.549 76 S HA 0.093 4.481 4.470 -0.136 0.000 0.279 76 S C 1.071 175.575 174.600 -0.160 0.000 1.321 76 S CA -0.460 57.679 58.200 -0.102 0.000 1.054 76 S CB 0.761 63.915 63.200 -0.076 0.000 0.899 76 S HN 0.769 nan 8.310 nan 0.000 0.497 77 c N 3.567 121.997 118.600 -0.282 0.000 2.409 77 c HA -0.034 4.454 4.570 -0.136 0.000 0.284 77 c C 2.046 175.892 174.090 -0.406 0.000 1.354 77 c CA 0.234 56.232 56.329 -0.552 0.000 1.787 77 c CB -1.298 40.435 42.510 -1.295 0.000 1.900 77 c HN 0.834 nan 8.230 nan 0.000 0.520 78 D N 0.864 121.141 120.400 -0.206 0.000 2.264 78 D HA -0.082 4.476 4.640 -0.136 0.000 0.208 78 D C 2.011 178.298 176.300 -0.022 0.000 0.966 78 D CA 0.865 54.830 54.000 -0.058 0.000 0.864 78 D CB -0.351 40.439 40.800 -0.016 0.000 0.933 78 D HN 0.441 nan 8.370 nan 0.000 0.499 79 K N 0.417 120.790 120.400 -0.044 0.000 2.515 79 K HA 0.032 4.271 4.320 -0.136 0.000 0.196 79 K C 1.564 178.168 176.600 0.007 0.000 1.038 79 K CA 0.151 56.427 56.287 -0.017 0.000 0.967 79 K CB 0.105 32.587 32.500 -0.030 0.000 0.780 79 K HN 0.301 nan 8.250 nan 0.000 0.483 80 L N 0.294 121.526 121.223 0.015 0.000 2.667 80 L HA 0.176 4.434 4.340 -0.136 0.000 0.232 80 L C 1.038 177.992 176.870 0.141 0.000 1.138 80 L CA 0.040 54.929 54.840 0.083 0.000 0.921 80 L CB 0.127 42.246 42.059 0.100 0.000 1.180 80 L HN -0.056 nan 8.230 nan 0.000 0.487 81 L N 0.303 121.595 121.223 0.115 0.000 3.066 81 L HA 0.225 4.484 4.340 -0.136 0.000 0.265 81 L C -0.344 176.578 176.870 0.087 0.000 1.232 81 L CA -0.274 54.644 54.840 0.130 0.000 1.031 81 L CB -0.088 42.066 42.059 0.157 0.000 1.379 81 L HN 0.254 nan 8.230 nan 0.000 0.563 82 D N -3.520 116.923 120.400 0.071 0.000 2.689 82 D HA 0.207 4.766 4.640 -0.136 0.000 0.255 82 D C -0.028 176.302 176.300 0.050 0.000 1.113 82 D CA -0.625 53.406 54.000 0.052 0.000 1.115 82 D CB 0.657 41.479 40.800 0.036 0.000 1.334 82 D HN -0.267 nan 8.370 nan 0.000 0.621 83 D N -1.070 119.352 120.400 0.037 0.000 2.325 83 D HA 0.118 4.677 4.640 -0.136 0.000 0.225 83 D C -0.586 175.729 176.300 0.025 0.000 1.096 83 D CA 0.144 54.163 54.000 0.032 0.000 0.844 83 D CB 0.057 40.872 40.800 0.024 0.000 0.925 83 D HN 0.355 nan 8.370 nan 0.000 0.513 84 E N 0.612 120.827 120.200 0.025 0.000 2.073 84 E HA 0.159 4.427 4.350 -0.136 0.000 0.269 84 E C 0.313 176.925 176.600 0.020 0.000 0.917 84 E CA -0.394 56.014 56.400 0.014 0.000 0.757 84 E CB 1.388 31.091 29.700 0.006 0.000 1.111 84 E HN -0.129 nan 8.360 nan 0.000 0.410 85 L N 2.676 123.912 121.223 0.022 0.000 2.591 85 L HA 0.054 4.312 4.340 -0.136 0.000 0.228 85 L C 0.901 177.762 176.870 -0.015 0.000 1.133 85 L CA 0.968 55.831 54.840 0.038 0.000 0.880 85 L CB -0.481 41.621 42.059 0.072 0.000 1.033 85 L HN 0.482 nan 8.230 nan 0.000 0.450 86 D N 0.198 120.578 120.400 -0.034 0.000 2.104 86 D HA -0.228 4.330 4.640 -0.136 0.000 0.194 86 D C 1.657 177.900 176.300 -0.096 0.000 0.994 86 D CA 1.719 55.678 54.000 -0.069 0.000 0.830 86 D CB 0.064 40.832 40.800 -0.055 0.000 0.959 86 D HN 0.449 nan 8.370 nan 0.000 0.452 87 D N 0.249 120.606 120.400 -0.071 0.000 2.183 87 D HA -0.138 4.421 4.640 -0.136 0.000 0.203 87 D C 1.161 177.389 176.300 -0.120 0.000 0.969 87 D CA 0.893 54.843 54.000 -0.084 0.000 0.842 87 D CB -0.640 40.128 40.800 -0.053 0.000 0.957 87 D HN 0.170 nan 8.370 nan 0.000 0.484 88 D N 0.584 120.924 120.400 -0.100 0.000 2.117 88 D HA -0.086 4.473 4.640 -0.136 0.000 0.197 88 D C 2.143 178.150 176.300 -0.489 0.000 0.987 88 D CA 0.778 54.684 54.000 -0.156 0.000 0.829 88 D CB -0.255 40.586 40.800 0.068 0.000 0.961 88 D HN 0.300 nan 8.370 nan 0.000 0.460 89 I N 0.894 121.195 120.570 -0.448 0.000 2.179 89 I HA -0.251 3.837 4.170 -0.136 0.000 0.242 89 I C 2.414 178.235 176.117 -0.493 0.000 1.088 89 I CA 1.040 61.978 61.300 -0.604 0.000 1.357 89 I CB -0.268 37.521 38.000 -0.352 0.000 1.051 89 I HN -0.022 nan 8.210 nan 0.000 0.409 90 A N -0.356 122.270 122.820 -0.324 0.000 1.933 90 A HA -0.293 3.945 4.320 -0.136 0.000 0.218 90 A C 2.520 179.957 177.584 -0.246 0.000 1.175 90 A CA 1.970 53.851 52.037 -0.259 0.000 0.628 90 A CB -1.336 17.563 19.000 -0.168 0.000 0.814 90 A HN 0.625 nan 8.150 nan 0.000 0.444 91 c N -0.834 117.618 118.600 -0.245 0.000 2.446 91 c HA 0.144 4.632 4.570 -0.136 0.000 0.277 91 c C 3.170 177.085 174.090 -0.292 0.000 1.275 91 c CA 1.108 57.316 56.329 -0.200 0.000 1.727 91 c CB -1.312 41.108 42.510 -0.150 0.000 2.010 91 c HN 0.677 nan 8.230 nan 0.000 0.486 92 A N 0.259 122.820 122.820 -0.432 0.000 1.933 92 A HA -0.180 4.059 4.320 -0.136 0.000 0.218 92 A C 2.221 179.700 177.584 -0.174 0.000 1.175 92 A CA 1.827 53.655 52.037 -0.348 0.000 0.628 92 A CB -0.601 17.802 19.000 -0.996 0.000 0.814 92 A HN 0.757 nan 8.150 nan 0.000 0.444 93 K N -0.160 120.064 120.400 -0.293 0.000 2.097 93 K HA -0.142 4.097 4.320 -0.136 0.000 0.206 93 K C 2.058 178.665 176.600 0.012 0.000 1.049 93 K CA 1.593 57.754 56.287 -0.211 0.000 0.933 93 K CB -0.158 32.004 32.500 -0.563 0.000 0.717 93 K HN 0.438 nan 8.250 nan 0.000 0.442 94 K N 0.683 121.042 120.400 -0.068 0.000 2.057 94 K HA -0.102 4.136 4.320 -0.136 0.000 0.207 94 K C 2.133 178.711 176.600 -0.037 0.000 1.049 94 K CA 1.218 57.514 56.287 0.014 0.000 0.931 94 K CB -0.155 32.376 32.500 0.053 0.000 0.714 94 K HN 0.131 nan 8.250 nan 0.000 0.440 95 I N 1.268 121.635 120.570 -0.337 0.000 2.179 95 I HA -0.306 3.783 4.170 -0.136 0.000 0.242 95 I C 2.352 178.408 176.117 -0.102 0.000 1.088 95 I CA 1.209 62.103 61.300 -0.677 0.000 1.357 95 I CB -0.282 37.023 38.000 -1.159 0.000 1.051 95 I HN 0.144 nan 8.210 nan 0.000 0.409 96 L N 0.501 121.823 121.223 0.165 0.000 2.012 96 L HA -0.252 4.007 4.340 -0.136 0.000 0.210 96 L C 2.807 179.786 176.870 0.181 0.000 1.073 96 L CA 1.603 56.618 54.840 0.293 0.000 0.748 96 L CB -0.608 41.713 42.059 0.437 0.000 0.891 96 L HN 0.272 nan 8.230 nan 0.000 0.431 97 A N -0.340 122.600 122.820 0.200 0.000 1.930 97 A HA -0.120 4.118 4.320 -0.136 0.000 0.217 97 A C 2.126 179.773 177.584 0.104 0.000 1.175 97 A CA 1.364 53.482 52.037 0.134 0.000 0.627 97 A CB -0.426 18.684 19.000 0.183 0.000 0.815 97 A HN 0.381 nan 8.150 nan 0.000 0.443 98 I N -1.498 119.152 120.570 0.133 0.000 2.385 98 I HA -0.063 4.026 4.170 -0.136 0.000 0.244 98 I C 2.463 178.670 176.117 0.150 0.000 1.089 98 I CA 1.555 62.949 61.300 0.157 0.000 1.410 98 I CB -0.056 38.111 38.000 0.278 0.000 1.117 98 I HN 0.300 nan 8.210 nan 0.000 0.429 99 K N 0.426 120.925 120.400 0.165 0.000 2.287 99 K HA 0.253 4.492 4.320 -0.136 0.000 0.199 99 K C 0.626 177.303 176.600 0.129 0.000 1.061 99 K CA 0.872 57.255 56.287 0.160 0.000 0.976 99 K CB 0.701 33.339 32.500 0.230 0.000 0.898 99 K HN 0.361 nan 8.250 nan 0.000 0.492 100 G N 0.886 109.765 108.800 0.133 0.000 2.612 100 G HA2 -0.212 3.667 3.960 -0.136 0.000 0.686 100 G HA3 -0.212 3.667 3.960 -0.136 0.000 0.686 100 G C 0.097 175.132 174.900 0.226 0.000 1.274 100 G CA -0.271 44.914 45.100 0.142 0.000 0.849 100 G HN 0.135 nan 8.290 nan 0.000 0.595 101 I N 0.270 120.930 120.570 0.149 0.000 2.502 101 I HA -0.056 4.033 4.170 -0.136 0.000 0.258 101 I C 2.005 178.264 176.117 0.237 0.000 1.172 101 I CA 2.339 63.716 61.300 0.129 0.000 1.430 101 I CB -0.183 37.573 38.000 -0.407 0.000 1.086 101 I HN 0.510 nan 8.210 nan 0.000 0.440 102 D N -0.838 119.669 120.400 0.177 0.000 2.309 102 D HA -0.254 4.305 4.640 -0.136 0.000 0.212 102 D C 1.850 178.238 176.300 0.146 0.000 0.968 102 D CA 0.922 55.022 54.000 0.167 0.000 0.882 102 D CB -0.363 40.512 40.800 0.125 0.000 0.918 102 D HN 0.549 nan 8.370 nan 0.000 0.503 103 Y N 0.235 120.536 120.300 0.000 0.000 2.207 103 Y HA -0.167 4.296 4.550 -0.145 0.000 0.287 103 Y C 0.508 176.243 175.900 -0.274 0.000 1.156 103 Y CA 1.001 58.956 58.100 -0.242 0.000 1.182 103 Y CB -0.025 38.036 38.460 -0.664 0.000 0.979 103 Y HN -0.049 nan 8.280 nan 0.000 0.521 104 W N 3.426 124.791 121.300 0.109 0.000 2.422 104 W HA 0.160 4.771 4.660 -0.081 0.000 0.349 104 W C 0.700 177.230 176.519 0.018 0.000 1.062 104 W CA -0.709 56.658 57.345 0.037 0.000 1.497 104 W CB 0.571 30.106 29.460 0.125 0.000 1.407 104 W HN 0.171 nan 8.180 nan 0.000 0.393 105 K N 1.848 122.291 120.400 0.072 0.000 2.360 105 K HA -0.121 4.118 4.320 -0.136 0.000 0.201 105 K C 1.885 178.537 176.600 0.086 0.000 1.046 105 K CA 0.970 57.293 56.287 0.060 0.000 0.945 105 K CB 0.055 32.546 32.500 -0.015 0.000 0.750 105 K HN 0.367 nan 8.250 nan 0.000 0.464 106 A N 0.796 123.691 122.820 0.126 0.000 2.067 106 A HA -0.136 4.102 4.320 -0.136 0.000 0.217 106 A C 1.909 179.529 177.584 0.059 0.000 1.156 106 A CA 0.473 52.551 52.037 0.070 0.000 0.683 106 A CB -0.477 18.590 19.000 0.111 0.000 0.808 106 A HN 0.327 nan 8.150 nan 0.000 0.455 107 Y N 1.186 121.484 120.300 -0.003 0.000 1.993 107 Y HA -0.333 4.095 4.550 -0.204 0.000 0.267 107 Y C 2.349 178.212 175.900 -0.062 0.000 1.155 107 Y CA 2.573 60.633 58.100 -0.066 0.000 1.105 107 Y CB -0.471 37.950 38.460 -0.066 0.000 0.960 107 Y HN 0.314 nan 8.280 nan 0.000 0.486 108 K N 0.107 120.416 120.400 -0.151 0.000 1.987 108 K HA -0.186 4.052 4.320 -0.136 0.000 0.216 108 K C -0.523 175.957 176.600 -0.199 0.000 1.051 108 K CA 2.090 58.233 56.287 -0.239 0.000 0.942 108 K CB -1.382 31.089 32.500 -0.048 0.000 0.722 108 K HN 0.332 nan 8.250 nan 0.000 0.444 109 P HA -0.129 nan 4.420 nan 0.000 0.219 109 P C 1.122 178.339 177.300 -0.140 0.000 1.150 109 P CA 1.410 64.444 63.100 -0.110 0.000 0.814 109 P CB 0.099 31.752 31.700 -0.079 0.000 0.787 110 M N -1.784 117.706 119.600 -0.185 0.000 2.421 110 M HA 0.120 4.519 4.480 -0.136 0.000 0.258 110 M C 0.913 177.150 176.300 -0.104 0.000 1.122 110 M CA 0.419 55.591 55.300 -0.214 0.000 1.078 110 M CB -0.695 31.573 32.600 -0.554 0.000 1.380 110 M HN -0.055 nan 8.290 nan 0.000 0.499 111 c N 0.131 118.617 118.600 -0.190 0.000 2.751 111 c HA 0.400 4.888 4.570 -0.136 0.000 0.248 111 c C 1.734 175.626 174.090 -0.330 0.000 1.710 111 c CA -0.330 55.877 56.329 -0.203 0.000 1.676 111 c CB -1.025 41.362 42.510 -0.204 0.000 3.106 111 c HN 0.369 nan 8.230 nan 0.000 0.502 112 S N 1.169 116.721 115.700 -0.246 0.000 2.512 112 S HA 0.093 4.481 4.470 -0.136 0.000 0.216 112 S C 0.588 175.133 174.600 -0.091 0.000 1.006 112 S CA 0.069 58.133 58.200 -0.228 0.000 0.915 112 S CB 0.266 63.339 63.200 -0.212 0.000 0.824 112 S HN 0.915 nan 8.310 nan 0.000 0.497 113 E N -0.026 120.157 120.200 -0.029 0.000 2.458 113 E HA 0.524 4.792 4.350 -0.136 0.000 0.278 113 E C -1.280 175.370 176.600 0.084 0.000 1.004 113 E CA -1.200 55.211 56.400 0.019 0.000 0.823 113 E CB 0.540 30.242 29.700 0.005 0.000 1.396 113 E HN -0.147 nan 8.360 nan 0.000 0.463 114 K N 0.723 121.166 120.400 0.072 0.000 3.278 114 K HA -0.203 4.036 4.320 -0.136 0.000 0.270 114 K C 0.526 177.232 176.600 0.177 0.000 0.955 114 K CA 0.479 56.814 56.287 0.081 0.000 0.723 114 K CB -1.544 30.988 32.500 0.054 0.000 1.382 114 K HN 0.536 nan 8.250 nan 0.000 0.461 115 L N -0.210 121.132 121.223 0.198 0.000 2.341 115 L HA -0.100 4.159 4.340 -0.136 0.000 0.214 115 L C 2.360 179.403 176.870 0.289 0.000 1.115 115 L CA 0.714 55.762 54.840 0.347 0.000 0.820 115 L CB -0.150 42.033 42.059 0.206 0.000 0.944 115 L HN 0.272 nan 8.230 nan 0.000 0.452 116 E N 1.117 121.391 120.200 0.122 0.000 2.204 116 E HA -0.264 4.005 4.350 -0.136 0.000 0.195 116 E C 2.119 178.715 176.600 -0.007 0.000 0.990 116 E CA 1.278 57.714 56.400 0.061 0.000 0.821 116 E CB -0.031 29.683 29.700 0.022 0.000 0.750 116 E HN 0.620 nan 8.360 nan 0.000 0.477 117 Q N -1.253 118.467 119.800 -0.134 0.000 2.291 117 Q HA -0.145 4.113 4.340 -0.136 0.000 0.205 117 Q C 1.173 176.946 176.000 -0.379 0.000 0.970 117 Q CA 1.264 56.869 55.803 -0.329 0.000 0.876 117 Q CB -0.620 27.788 28.738 -0.549 0.000 0.935 117 Q HN 0.387 nan 8.270 nan 0.000 0.455 118 W N 1.525 122.839 121.300 0.024 0.000 3.180 118 W HA 0.238 4.839 4.660 -0.098 0.000 0.254 118 W C 0.717 177.262 176.519 0.044 0.000 1.318 118 W CA -0.788 56.585 57.345 0.047 0.000 1.608 118 W CB 0.344 29.849 29.460 0.075 0.000 1.124 118 W HN -0.018 nan 8.180 nan 0.000 0.694 119 R N 1.129 121.729 120.500 0.168 0.000 2.543 119 R HA 0.201 4.459 4.340 -0.136 0.000 0.277 119 R C -0.418 175.935 176.300 0.088 0.000 1.074 119 R CA -0.169 56.001 56.100 0.118 0.000 1.076 119 R CB 0.539 30.881 30.300 0.071 0.000 0.993 119 R HN 0.024 nan 8.270 nan 0.000 0.459 120 c N 4.704 123.352 118.600 0.079 0.000 2.281 120 c HA 0.352 4.841 4.570 -0.136 0.000 0.325 120 c C 0.630 174.756 174.090 0.059 0.000 1.282 120 c CA -0.560 55.812 56.329 0.072 0.000 1.640 120 c CB 0.645 43.204 42.510 0.082 0.000 2.288 120 c HN 0.873 nan 8.230 nan 0.000 0.507 121 E N 2.482 122.715 120.200 0.056 0.000 2.481 121 E HA 0.044 4.312 4.350 -0.136 0.000 0.198 121 E C 0.137 176.776 176.600 0.064 0.000 1.027 121 E CA 0.035 56.463 56.400 0.047 0.000 0.900 121 E CB 0.307 30.024 29.700 0.029 0.000 0.993 121 E HN 0.665 nan 8.360 nan 0.000 0.482 122 K N 2.679 123.138 120.400 0.099 0.000 2.316 122 K HA 0.202 4.441 4.320 -0.136 0.000 0.289 122 K C -2.357 174.356 176.600 0.187 0.000 1.070 122 K CA -1.600 54.752 56.287 0.107 0.000 0.928 122 K CB 0.749 33.295 32.500 0.077 0.000 1.039 122 K HN -0.252 nan 8.250 nan 0.000 0.480 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.184 63.100 0.140 0.000 0.800 123 P CB 0.000 31.741 31.700 0.069 0.000 0.726