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 2bxx_1_A DATA FIRST_RESID 27 DATA SEQUENCE HMSSGNASWF QAIKAKKLNT PPPKFEGSGV PDNENIKPSQ QHGYWRRQAR DATA SEQUENCE FKPGKGGRCP VPDAWYFYYT GTGPAADLNW GDTQDGIVWV AAKGADTKSR DATA SEQUENCE SNQGTRDPDK FDQYPLRFSD GGPDGNFRWD FIPL 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 27 H HA 0.000 nan 4.556 nan 0.000 0.296 27 H C 0.000 175.316 175.328 -0.020 0.000 0.993 27 H CA 0.000 56.036 56.048 -0.021 0.000 1.023 27 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 28 M N 4.305 123.565 119.600 -0.567 0.000 2.149 28 M HA 0.318 2.351 4.480 -4.077 0.000 0.342 28 M C -0.631 175.312 176.300 -0.595 0.000 1.068 28 M CA -0.465 54.581 55.300 -0.423 0.000 0.991 28 M CB 0.832 33.298 32.600 -0.224 0.000 1.596 28 M HN 0.502 nan 8.290 nan 0.000 0.439 29 S N 2.842 118.342 115.700 -0.332 0.000 2.564 29 S HA 0.428 2.452 4.470 -4.077 0.000 0.278 29 S C -0.366 174.154 174.600 -0.134 0.000 1.333 29 S CA -0.592 57.506 58.200 -0.170 0.000 1.048 29 S CB 0.642 63.815 63.200 -0.045 0.000 0.900 29 S HN 0.751 nan 8.310 nan 0.000 0.505 30 S N 0.847 116.490 115.700 -0.096 0.000 2.556 30 S HA 0.935 2.958 4.470 -4.077 0.000 0.271 30 S C 0.232 174.792 174.600 -0.066 0.000 1.135 30 S CA -0.214 57.936 58.200 -0.084 0.000 0.858 30 S CB 1.832 64.982 63.200 -0.083 0.000 1.114 30 S HN 1.238 nan 8.310 nan 0.000 0.468 31 G N 2.226 110.980 108.800 -0.078 0.000 1.819 31 G HA2 -0.140 1.374 3.960 -4.077 0.000 0.217 31 G HA3 -0.140 1.374 3.960 -4.077 0.000 0.217 31 G C -0.807 174.032 174.900 -0.102 0.000 1.982 31 G CA -0.483 44.571 45.100 -0.076 0.000 1.468 31 G HN 0.764 nan 8.290 nan 0.000 0.474 32 N N 3.114 121.758 118.700 -0.092 0.000 3.103 32 N HA 0.570 2.863 4.740 -4.077 0.000 0.305 32 N C 0.376 175.861 175.510 -0.042 0.000 1.232 32 N CA 0.850 53.849 53.050 -0.084 0.000 1.190 32 N CB 0.563 38.983 38.487 -0.112 0.000 1.461 32 N HN 0.868 nan 8.380 nan 0.000 0.538 33 A N 0.229 122.972 122.820 -0.129 0.000 2.371 33 A HA 0.355 2.229 4.320 -4.077 0.000 0.257 33 A C 0.833 178.276 177.584 -0.234 0.000 1.089 33 A CA -0.518 51.412 52.037 -0.179 0.000 0.794 33 A CB 0.426 19.284 19.000 -0.237 0.000 1.029 33 A HN 0.371 nan 8.150 nan 0.000 0.488 34 S N 0.611 116.122 115.700 -0.314 0.000 2.572 34 S HA 0.070 2.093 4.470 -4.077 0.000 0.279 34 S C 0.680 175.040 174.600 -0.401 0.000 1.341 34 S CA -0.070 57.824 58.200 -0.509 0.000 1.043 34 S CB -0.022 62.913 63.200 -0.441 0.000 0.887 34 S HN 0.629 nan 8.310 nan 0.000 0.516 35 W N 2.777 123.879 121.300 -0.331 0.000 2.465 35 W HA 0.156 2.351 4.660 -4.109 0.000 0.268 35 W C 0.153 176.203 176.519 -0.782 0.000 1.242 35 W CA -0.310 56.655 57.345 -0.634 0.000 1.248 35 W CB 0.021 29.059 29.460 -0.704 0.000 1.118 35 W HN 0.493 nan 8.180 nan 0.000 0.587 36 F N 0.417 120.390 119.950 0.039 0.000 2.541 36 F HA 0.237 2.333 4.527 -4.052 0.000 0.331 36 F C 0.830 176.673 175.800 0.071 0.000 1.057 36 F CA -1.558 56.477 58.000 0.058 0.000 0.975 36 F CB 0.365 39.358 39.000 -0.010 0.000 1.246 36 F HN -0.267 nan 8.300 nan 0.000 0.484 37 Q N 1.442 121.415 119.800 0.288 0.000 2.474 37 Q HA 0.531 2.425 4.340 -4.077 0.000 0.256 37 Q C -0.453 175.653 176.000 0.177 0.000 1.048 37 Q CA -0.713 55.227 55.803 0.228 0.000 0.922 37 Q CB 0.616 29.487 28.738 0.222 0.000 1.288 37 Q HN 0.722 nan 8.270 nan 0.000 0.484 38 A N 2.227 125.065 122.820 0.031 0.000 2.332 38 A HA 0.482 2.356 4.320 -4.077 0.000 0.258 38 A C 0.273 177.905 177.584 0.081 0.000 1.087 38 A CA -0.819 51.089 52.037 -0.214 0.000 0.802 38 A CB 0.050 18.650 19.000 -0.667 0.000 1.042 38 A HN 0.758 nan 8.150 nan 0.000 0.489 39 I N -1.714 118.935 120.570 0.131 0.000 2.488 39 I HA 0.693 2.416 4.170 -4.077 0.000 0.299 39 I C -0.522 175.774 176.117 0.299 0.000 0.984 39 I CA -0.764 60.659 61.300 0.205 0.000 1.250 39 I CB 1.589 39.569 38.000 -0.034 0.000 1.389 39 I HN 0.498 nan 8.210 nan 0.000 0.488 40 K N 4.338 124.962 120.400 0.373 0.000 2.397 40 K HA 0.655 2.529 4.320 -4.077 0.000 0.253 40 K C -0.649 176.087 176.600 0.228 0.000 0.932 40 K CA -0.742 55.724 56.287 0.299 0.000 0.795 40 K CB 2.268 34.875 32.500 0.179 0.000 1.159 40 K HN 0.836 nan 8.250 nan 0.000 0.424 41 A N 2.388 125.262 122.820 0.089 0.000 2.498 41 A HA 0.026 1.899 4.320 -4.077 0.000 0.239 41 A C 0.631 178.086 177.584 -0.216 0.000 1.068 41 A CA 0.253 52.055 52.037 -0.391 0.000 0.766 41 A CB 0.223 19.057 19.000 -0.276 0.000 1.003 41 A HN 0.866 nan 8.150 nan 0.000 0.497 42 K N 0.588 120.819 120.400 -0.281 0.000 2.228 42 K HA -0.036 1.837 4.320 -4.077 0.000 0.202 42 K C 0.512 177.040 176.600 -0.120 0.000 1.051 42 K CA 1.416 57.612 56.287 -0.152 0.000 0.960 42 K CB -0.035 32.376 32.500 -0.148 0.000 0.743 42 K HN 0.825 nan 8.250 nan 0.000 0.458 43 K N -0.126 120.185 120.400 -0.147 0.000 2.499 43 K HA 0.302 2.175 4.320 -4.077 0.000 0.277 43 K C -0.640 175.905 176.600 -0.092 0.000 1.025 43 K CA -0.839 55.388 56.287 -0.100 0.000 0.900 43 K CB 1.147 33.595 32.500 -0.086 0.000 1.494 43 K HN -0.183 nan 8.250 nan 0.000 0.442 44 L N 1.289 122.474 121.223 -0.063 0.000 2.479 44 L HA 0.039 1.932 4.340 -4.077 0.000 0.270 44 L C 1.035 177.881 176.870 -0.041 0.000 1.236 44 L CA 0.282 55.093 54.840 -0.048 0.000 0.823 44 L CB -0.154 41.883 42.059 -0.036 0.000 1.098 44 L HN 0.972 nan 8.230 nan 0.000 0.500 45 N N 0.039 118.728 118.700 -0.019 0.000 2.725 45 N HA -0.161 2.133 4.740 -4.077 0.000 0.251 45 N C -0.722 174.785 175.510 -0.006 0.000 1.031 45 N CA 0.278 53.327 53.050 -0.002 0.000 0.720 45 N CB -0.286 38.198 38.487 -0.005 0.000 0.930 45 N HN 0.707 nan 8.380 nan 0.000 0.543 46 T N 1.877 116.429 114.554 -0.003 0.000 2.799 46 T HA 0.424 2.328 4.350 -4.077 0.000 0.286 46 T C -1.833 172.920 174.700 0.089 0.000 0.973 46 T CA -0.844 61.237 62.100 -0.032 0.000 1.035 46 T CB 1.793 70.542 68.868 -0.199 0.000 0.932 46 T HN 0.191 nan 8.240 nan 0.000 0.469 47 P HA 0.277 nan 4.420 nan 0.000 0.273 47 P C -2.729 174.673 177.300 0.170 0.000 1.250 47 P CA -1.489 61.679 63.100 0.113 0.000 0.793 47 P CB -0.614 31.111 31.700 0.042 0.000 1.011 48 P HA 0.108 nan 4.420 nan 0.000 0.268 48 P C -2.181 174.795 177.300 -0.541 0.000 1.208 48 P CA -0.732 62.186 63.100 -0.304 0.000 0.777 48 P CB -1.147 30.428 31.700 -0.207 0.000 0.875 49 P HA 0.136 nan 4.420 nan 0.000 0.271 49 P C -0.800 175.878 177.300 -1.036 0.000 1.216 49 P CA 0.182 62.402 63.100 -1.466 0.000 0.776 49 P CB 0.782 31.062 31.700 -2.367 0.000 0.881 50 K N 2.006 121.888 120.400 -0.862 0.000 2.203 50 K HA 0.586 2.460 4.320 -4.077 0.000 0.251 50 K C -0.646 175.465 176.600 -0.815 0.000 0.944 50 K CA -0.522 55.415 56.287 -0.583 0.000 0.829 50 K CB 1.262 33.590 32.500 -0.286 0.000 1.125 50 K HN 0.319 nan 8.250 nan 0.000 0.430 51 F N 0.889 120.677 119.950 -0.269 0.000 2.482 51 F HA 0.236 2.310 4.527 -4.088 0.000 0.331 51 F C 0.471 176.170 175.800 -0.168 0.000 1.115 51 F CA -0.862 56.964 58.000 -0.290 0.000 0.955 51 F CB 1.733 40.549 39.000 -0.307 0.000 1.136 51 F HN 0.466 nan 8.300 nan 0.000 0.452 52 E N 2.146 122.339 120.200 -0.012 0.000 2.316 52 E HA 0.466 2.369 4.350 -4.077 0.000 0.275 52 E C 0.670 177.298 176.600 0.047 0.000 1.029 52 E CA 0.517 56.922 56.400 0.010 0.000 0.871 52 E CB 0.663 30.354 29.700 -0.015 0.000 1.022 52 E HN 0.886 nan 8.360 nan 0.000 0.418 53 G N 2.812 111.646 108.800 0.057 0.000 2.593 53 G HA2 -0.350 1.163 3.960 -4.077 0.000 0.237 53 G HA3 -0.350 1.163 3.960 -4.077 0.000 0.237 53 G C 0.749 175.696 174.900 0.078 0.000 1.312 53 G CA 0.180 45.319 45.100 0.065 0.000 0.896 53 G HN 0.846 nan 8.290 nan 0.000 0.574 54 S N -0.648 115.092 115.700 0.067 0.000 2.406 54 S HA 0.311 2.335 4.470 -4.077 0.000 0.228 54 S C 2.673 177.272 174.600 -0.002 0.000 1.020 54 S CA 1.842 60.080 58.200 0.064 0.000 0.965 54 S CB -0.226 63.008 63.200 0.057 0.000 0.798 54 S HN 2.921 nan 8.310 nan 0.000 0.488 55 G N 0.252 108.995 108.800 -0.096 0.000 2.179 55 G HA2 -0.236 1.278 3.960 -4.077 0.000 0.260 55 G HA3 -0.236 1.278 3.960 -4.077 0.000 0.260 55 G C 0.059 174.793 174.900 -0.277 0.000 0.977 55 G CA 0.158 44.913 45.100 -0.576 0.000 0.641 55 G HN 0.787 nan 8.290 nan 0.000 0.533 56 V N 2.246 122.072 119.914 -0.145 0.000 2.461 56 V HA 0.416 2.090 4.120 -4.077 0.000 0.275 56 V C -1.367 174.425 176.094 -0.504 0.000 1.047 56 V CA -1.456 60.613 62.300 -0.385 0.000 0.955 56 V CB 1.358 33.082 31.823 -0.165 0.000 0.988 56 V HN 0.119 nan 8.190 nan 0.000 0.471 57 P HA 0.093 nan 4.420 nan 0.000 0.269 57 P C -0.581 176.295 177.300 -0.707 0.000 1.209 57 P CA -0.319 62.068 63.100 -1.188 0.000 0.776 57 P CB 0.339 30.874 31.700 -1.941 0.000 0.876 58 D N 2.086 122.174 120.400 -0.519 0.000 2.493 58 D HA 0.076 2.270 4.640 -4.077 0.000 0.240 58 D C 0.284 176.511 176.300 -0.123 0.000 1.142 58 D CA 1.310 55.167 54.000 -0.238 0.000 0.872 58 D CB -0.422 40.281 40.800 -0.161 0.000 1.173 58 D HN 0.220 nan 8.370 nan 0.000 0.467 59 N N 1.701 120.368 118.700 -0.055 0.000 2.752 59 N HA -0.008 2.286 4.740 -4.077 0.000 0.268 59 N C 0.089 175.568 175.510 -0.052 0.000 1.190 59 N CA -0.324 52.724 53.050 -0.004 0.000 0.897 59 N CB 0.883 39.481 38.487 0.185 0.000 1.515 59 N HN 0.213 nan 8.380 nan 0.000 0.567 60 E N 0.911 121.057 120.200 -0.089 0.000 2.268 60 E HA -0.087 1.816 4.350 -4.077 0.000 0.195 60 E C 0.083 176.623 176.600 -0.100 0.000 0.995 60 E CA 0.567 56.917 56.400 -0.084 0.000 0.836 60 E CB 0.185 29.835 29.700 -0.083 0.000 0.763 60 E HN 0.355 nan 8.360 nan 0.000 0.491 61 N N 0.898 119.516 118.700 -0.137 0.000 2.597 61 N HA 0.047 2.341 4.740 -4.077 0.000 0.269 61 N C -1.249 174.155 175.510 -0.177 0.000 1.204 61 N CA 0.195 53.148 53.050 -0.161 0.000 0.947 61 N CB 0.077 38.438 38.487 -0.210 0.000 1.258 61 N HN -0.032 nan 8.380 nan 0.000 0.508 62 I N 0.608 121.094 120.570 -0.139 0.000 2.607 62 I HA 0.210 1.934 4.170 -4.077 0.000 0.290 62 I C 0.078 176.136 176.117 -0.099 0.000 1.129 62 I CA -0.781 60.424 61.300 -0.158 0.000 1.042 62 I CB 1.970 39.868 38.000 -0.171 0.000 1.242 62 I HN -0.053 nan 8.210 nan 0.000 0.421 63 K N 6.126 126.469 120.400 -0.095 0.000 2.489 63 K HA 0.074 1.947 4.320 -4.077 0.000 0.278 63 K C -1.555 175.025 176.600 -0.034 0.000 1.000 63 K CA -0.902 55.351 56.287 -0.057 0.000 1.012 63 K CB 0.492 32.963 32.500 -0.049 0.000 0.903 63 K HN 0.285 nan 8.250 nan 0.000 0.485 64 P HA -0.239 nan 4.420 nan 0.000 0.218 64 P C 1.145 178.460 177.300 0.026 0.000 1.148 64 P CA 1.330 64.432 63.100 0.003 0.000 0.822 64 P CB 0.146 31.845 31.700 -0.001 0.000 0.784 65 S N -0.725 114.989 115.700 0.023 0.000 2.419 65 S HA -0.200 1.824 4.470 -4.077 0.000 0.233 65 S C 1.592 176.269 174.600 0.128 0.000 1.016 65 S CA 1.024 59.256 58.200 0.053 0.000 0.974 65 S CB -1.088 62.130 63.200 0.031 0.000 0.786 65 S HN 0.299 nan 8.310 nan 0.000 0.492 66 Q N 0.280 120.107 119.800 0.044 0.000 2.204 66 Q HA 0.241 2.134 4.340 -4.077 0.000 0.209 66 Q C -0.158 175.742 176.000 -0.166 0.000 0.861 66 Q CA -0.145 55.604 55.803 -0.090 0.000 0.971 66 Q CB 0.244 28.905 28.738 -0.127 0.000 1.095 66 Q HN 0.496 nan 8.270 nan 0.000 0.486 67 Q N 2.290 122.115 119.800 0.042 0.000 3.184 67 Q HA 0.050 1.944 4.340 -4.077 0.000 0.288 67 Q C -0.538 175.603 176.000 0.235 0.000 1.412 67 Q CA 0.368 56.248 55.803 0.128 0.000 0.991 67 Q CB -0.337 28.456 28.738 0.093 0.000 1.688 67 Q HN 0.426 nan 8.270 nan 0.000 0.554 68 H N -2.538 116.739 119.070 0.344 0.000 3.079 68 H HA 0.776 2.884 4.556 -4.079 0.000 0.356 68 H C -0.719 174.956 175.328 0.578 0.000 1.221 68 H CA -0.681 55.612 56.048 0.408 0.000 1.185 68 H CB 1.551 31.412 29.762 0.166 0.000 1.882 68 H HN 0.299 nan 8.280 nan 0.000 0.543 69 G N 0.702 109.978 108.800 0.793 0.000 2.494 69 G HA2 0.405 1.919 3.960 -4.077 0.000 0.308 69 G HA3 0.405 1.919 3.960 -4.077 0.000 0.308 69 G C -2.178 172.951 174.900 0.383 0.000 1.263 69 G CA -0.509 44.820 45.100 0.381 0.000 0.840 69 G HN 0.827 nan 8.290 nan 0.000 0.479 70 Y N -2.267 117.832 120.300 -0.335 0.000 2.524 70 Y HA 0.790 2.940 4.550 -4.001 0.000 0.347 70 Y C -1.574 174.125 175.900 -0.335 0.000 1.005 70 Y CA -2.366 55.462 58.100 -0.452 0.000 1.025 70 Y CB 1.317 39.099 38.460 -1.130 0.000 1.275 70 Y HN 0.555 nan 8.280 nan 0.000 0.460 71 W N 3.204 124.590 121.300 0.145 0.000 2.390 71 W HA 0.675 5.575 4.660 0.399 0.000 0.312 71 W C 0.002 176.837 176.519 0.526 0.000 1.123 71 W CA -0.541 57.004 57.345 0.334 0.000 1.202 71 W CB 1.538 31.227 29.460 0.381 0.000 1.251 71 W HN 0.558 nan 8.180 nan 0.000 0.511 72 R N 3.572 124.486 120.500 0.690 0.000 2.480 72 R HA 0.434 2.327 4.340 -4.077 0.000 0.306 72 R C -0.214 176.083 176.300 -0.005 0.000 0.958 72 R CA -1.022 55.304 56.100 0.376 0.000 0.861 72 R CB 1.172 31.707 30.300 0.392 0.000 1.171 72 R HN 0.623 nan 8.270 nan 0.000 0.445 73 R N 2.855 122.903 120.500 -0.754 0.000 2.491 73 R HA 0.027 1.920 4.340 -4.077 0.000 0.283 73 R C -0.967 175.079 176.300 -0.422 0.000 1.072 73 R CA 0.130 55.487 56.100 -1.238 0.000 1.048 73 R CB 0.866 30.239 30.300 -1.545 0.000 0.983 73 R HN 0.640 nan 8.270 nan 0.000 0.450 74 Q N 3.224 122.871 119.800 -0.254 0.000 2.320 74 Q HA 0.392 2.285 4.340 -4.077 0.000 0.268 74 Q C -1.326 174.637 176.000 -0.062 0.000 1.023 74 Q CA -0.586 55.193 55.803 -0.040 0.000 0.744 74 Q CB 1.936 30.773 28.738 0.165 0.000 1.246 74 Q HN 0.820 nan 8.270 nan 0.000 0.462 75 A N 4.465 127.242 122.820 -0.072 0.000 2.546 75 A HA 0.244 2.118 4.320 -4.077 0.000 0.243 75 A C -0.366 177.098 177.584 -0.200 0.000 1.063 75 A CA 0.307 52.251 52.037 -0.155 0.000 0.757 75 A CB 0.233 19.185 19.000 -0.079 0.000 0.991 75 A HN 0.818 nan 8.150 nan 0.000 0.503 76 R N 0.710 120.979 120.500 -0.385 0.000 2.787 76 R HA 0.745 2.639 4.340 -4.077 0.000 0.271 76 R C -1.461 174.449 176.300 -0.650 0.000 0.993 76 R CA -0.345 55.589 56.100 -0.277 0.000 0.993 76 R CB 1.472 31.727 30.300 -0.075 0.000 1.155 76 R HN 0.661 nan 8.270 nan 0.000 0.486 77 F N 0.155 120.130 119.950 0.041 0.000 2.613 77 F HA 0.462 2.544 4.527 -4.075 0.000 0.314 77 F C -0.172 175.648 175.800 0.032 0.000 1.075 77 F CA -0.901 57.118 58.000 0.032 0.000 0.945 77 F CB 1.949 40.964 39.000 0.025 0.000 1.310 77 F HN 0.200 nan 8.300 nan 0.000 0.467 78 K N 2.187 122.721 120.400 0.223 0.000 2.464 78 K HA 0.572 2.445 4.320 -4.077 0.000 0.253 78 K C -3.205 173.465 176.600 0.116 0.000 0.933 78 K CA -1.992 54.374 56.287 0.132 0.000 0.801 78 K CB 2.428 34.979 32.500 0.085 0.000 1.271 78 K HN 0.146 nan 8.250 nan 0.000 0.430 79 P HA 0.029 nan 4.420 nan 0.000 0.263 79 P C -0.660 176.672 177.300 0.052 0.000 1.175 79 P CA 0.202 63.336 63.100 0.057 0.000 0.761 79 P CB 0.708 32.433 31.700 0.042 0.000 0.794 80 G N 1.925 110.751 108.800 0.044 0.000 2.569 80 G HA2 0.300 1.814 3.960 -4.077 0.000 0.300 80 G HA3 0.300 1.814 3.960 -4.077 0.000 0.300 80 G C 0.378 175.293 174.900 0.025 0.000 1.269 80 G CA -0.425 44.697 45.100 0.038 0.000 0.959 80 G HN 0.152 nan 8.290 nan 0.000 0.478 81 K N 0.597 121.010 120.400 0.022 0.000 2.057 81 K HA -0.031 1.842 4.320 -4.077 0.000 0.207 81 K C 2.368 178.976 176.600 0.013 0.000 1.049 81 K CA 1.583 57.879 56.287 0.015 0.000 0.931 81 K CB -0.674 31.834 32.500 0.014 0.000 0.714 81 K HN 0.530 nan 8.250 nan 0.000 0.440 82 G N -1.101 107.708 108.800 0.015 0.000 2.848 82 G HA2 0.195 1.709 3.960 -4.077 0.000 0.208 82 G HA3 0.195 1.709 3.960 -4.077 0.000 0.208 82 G C 0.796 175.701 174.900 0.008 0.000 1.152 82 G CA 0.918 46.025 45.100 0.011 0.000 0.789 82 G HN 0.564 nan 8.290 nan 0.000 0.531 83 G N -0.511 108.294 108.800 0.009 0.000 1.849 83 G HA2 0.120 1.634 3.960 -4.077 0.000 0.066 83 G HA3 0.120 1.634 3.960 -4.077 0.000 0.066 83 G C -0.532 174.372 174.900 0.006 0.000 0.986 83 G CA -0.781 44.318 45.100 -0.001 0.000 1.081 83 G HN 0.406 nan 8.290 nan 0.000 0.306 84 R N -0.720 119.787 120.500 0.012 0.000 2.548 84 R HA 0.615 2.509 4.340 -4.077 0.000 0.280 84 R C -1.497 174.883 176.300 0.134 0.000 1.061 84 R CA -0.441 55.691 56.100 0.053 0.000 0.915 84 R CB 2.159 32.459 30.300 -0.001 0.000 1.210 84 R HN 0.527 nan 8.270 nan 0.000 0.442 85 C N 3.567 122.973 119.300 0.178 0.000 2.391 85 C HA 0.557 2.571 4.460 -4.077 0.000 0.339 85 C C -2.099 173.032 174.990 0.234 0.000 1.205 85 C CA -1.776 57.354 59.018 0.188 0.000 1.937 85 C CB 1.587 29.387 27.740 0.099 0.000 2.341 85 C HN 0.565 nan 8.230 nan 0.000 0.516 86 P HA 0.174 nan 4.420 nan 0.000 0.268 86 P C -0.796 176.449 177.300 -0.091 0.000 1.204 86 P CA 0.435 63.494 63.100 -0.069 0.000 0.768 86 P CB 0.612 32.284 31.700 -0.047 0.000 0.842 87 V N 5.819 125.622 119.914 -0.186 0.000 2.815 87 V HA 0.377 2.050 4.120 -4.077 0.000 0.314 87 V C -2.110 173.910 176.094 -0.123 0.000 1.064 87 V CA -2.383 59.855 62.300 -0.104 0.000 0.952 87 V CB 1.802 33.593 31.823 -0.054 0.000 1.020 87 V HN 0.471 nan 8.190 nan 0.000 0.439 88 P HA 0.066 nan 4.420 nan 0.000 0.266 88 P C -0.772 176.514 177.300 -0.024 0.000 1.193 88 P CA -0.113 62.956 63.100 -0.053 0.000 0.770 88 P CB 0.255 31.927 31.700 -0.046 0.000 0.836 89 D N 0.356 120.765 120.400 0.015 0.000 2.419 89 D HA 0.232 2.425 4.640 -4.077 0.000 0.236 89 D C 0.288 176.690 176.300 0.169 0.000 1.165 89 D CA 0.588 54.622 54.000 0.056 0.000 0.882 89 D CB 0.352 41.227 40.800 0.124 0.000 1.201 89 D HN 0.303 nan 8.370 nan 0.000 0.443 90 A N 1.353 124.241 122.820 0.115 0.000 2.337 90 A HA 0.628 2.502 4.320 -4.077 0.000 0.331 90 A C -1.443 176.209 177.584 0.113 0.000 1.137 90 A CA -0.749 51.381 52.037 0.154 0.000 0.807 90 A CB 0.886 19.909 19.000 0.039 0.000 1.250 90 A HN 0.504 nan 8.150 nan 0.000 0.468 91 W N 0.151 121.476 121.300 0.041 0.000 2.785 91 W HA 0.649 2.810 4.660 -4.164 0.000 0.333 91 W C -1.291 175.347 176.519 0.199 0.000 1.062 91 W CA -0.014 57.449 57.345 0.197 0.000 1.233 91 W CB 1.376 30.941 29.460 0.175 0.000 1.413 91 W HN 0.582 nan 8.180 nan 0.000 0.489 92 Y N 2.381 123.006 120.300 0.543 0.000 2.446 92 Y HA 0.466 2.550 4.550 -4.110 0.000 0.345 92 Y C -0.417 175.383 175.900 -0.166 0.000 0.984 92 Y CA -1.394 56.831 58.100 0.209 0.000 1.058 92 Y CB 1.503 39.971 38.460 0.012 0.000 1.220 92 Y HN 0.271 nan 8.280 nan 0.000 0.455 93 F N 3.432 122.907 119.950 -0.791 0.000 2.394 93 F HA 0.581 2.304 4.527 -4.673 0.000 0.340 93 F C -1.547 173.549 175.800 -1.174 0.000 1.105 93 F CA -0.987 56.197 58.000 -1.361 0.000 1.124 93 F CB 0.411 38.217 39.000 -1.990 0.000 1.145 93 F HN 0.376 nan 8.300 nan 0.000 0.505 94 Y N 4.351 123.510 120.300 -1.903 0.000 2.457 94 Y HA 0.352 2.503 4.550 -3.999 0.000 0.343 94 Y C -1.069 173.821 175.900 -1.683 0.000 0.994 94 Y CA -1.095 56.131 58.100 -1.457 0.000 1.031 94 Y CB 1.089 38.837 38.460 -1.188 0.000 1.246 94 Y HN 0.455 nan 8.280 nan 0.000 0.449 95 Y N 1.013 120.960 120.300 -0.590 0.000 2.497 95 Y HA 0.062 2.223 4.550 -3.981 0.000 0.334 95 Y C 1.128 177.034 175.900 0.009 0.000 1.199 95 Y CA 0.094 58.050 58.100 -0.240 0.000 1.425 95 Y CB 0.414 38.866 38.460 -0.013 0.000 1.291 95 Y HN 0.522 nan 8.280 nan 0.000 0.562 96 T N 2.897 117.689 114.554 0.396 0.000 2.891 96 T HA 0.197 2.100 4.350 -4.077 0.000 0.296 96 T C 1.113 176.071 174.700 0.431 0.000 1.025 96 T CA 1.437 63.908 62.100 0.618 0.000 1.149 96 T CB -0.201 69.174 68.868 0.845 0.000 1.007 96 T HN 1.083 nan 8.240 nan 0.000 0.528 97 G N 2.595 111.643 108.800 0.413 0.000 2.159 97 G HA2 -0.236 1.278 3.960 -4.077 0.000 0.256 97 G HA3 -0.236 1.278 3.960 -4.077 0.000 0.256 97 G C 0.296 175.320 174.900 0.206 0.000 0.977 97 G CA 0.355 45.612 45.100 0.262 0.000 0.652 97 G HN 1.229 nan 8.290 nan 0.000 0.531 98 T N -2.574 112.124 114.554 0.239 0.000 2.930 98 T HA 0.936 2.840 4.350 -4.077 0.000 0.290 98 T C 0.902 175.647 174.700 0.075 0.000 1.052 98 T CA 0.576 62.770 62.100 0.158 0.000 1.017 98 T CB 2.387 71.377 68.868 0.204 0.000 1.137 98 T HN 2.298 nan 8.240 nan 0.000 0.511 99 G N 1.819 110.565 108.800 -0.090 0.000 2.681 99 G HA2 -0.091 1.423 3.960 -4.077 0.000 0.220 99 G HA3 -0.091 1.423 3.960 -4.077 0.000 0.220 99 G C -2.151 172.542 174.900 -0.345 0.000 1.353 99 G CA -0.278 44.520 45.100 -0.502 0.000 0.872 99 G HN 0.730 nan 8.290 nan 0.000 0.557 100 P HA 0.142 nan 4.420 nan 0.000 0.221 100 P C 1.213 178.411 177.300 -0.170 0.000 1.145 100 P CA 2.584 65.538 63.100 -0.243 0.000 0.795 100 P CB 0.096 31.657 31.700 -0.232 0.000 0.775 101 A N -1.139 121.576 122.820 -0.175 0.000 2.713 101 A HA 0.589 2.462 4.320 -4.077 0.000 0.296 101 A C 1.754 179.251 177.584 -0.145 0.000 1.255 101 A CA 0.293 52.166 52.037 -0.274 0.000 0.955 101 A CB -0.682 17.904 19.000 -0.691 0.000 1.149 101 A HN 0.078 nan 8.150 nan 0.000 0.538 102 A N 1.220 124.032 122.820 -0.013 0.000 2.032 102 A HA -0.214 1.659 4.320 -4.077 0.000 0.221 102 A C 1.742 179.364 177.584 0.063 0.000 1.165 102 A CA 1.841 53.921 52.037 0.072 0.000 0.645 102 A CB -0.379 18.649 19.000 0.046 0.000 0.807 102 A HN 0.695 nan 8.150 nan 0.000 0.453 103 D N -0.329 120.081 120.400 0.016 0.000 2.312 103 D HA -0.030 2.164 4.640 -4.077 0.000 0.211 103 D C 0.698 177.021 176.300 0.038 0.000 0.964 103 D CA 0.316 54.329 54.000 0.021 0.000 0.877 103 D CB -0.388 40.411 40.800 -0.002 0.000 0.924 103 D HN 0.452 nan 8.370 nan 0.000 0.515 104 L N 0.956 122.215 121.223 0.060 0.000 2.375 104 L HA 0.242 2.136 4.340 -4.077 0.000 0.271 104 L C 0.543 177.481 176.870 0.114 0.000 1.107 104 L CA -0.736 54.166 54.840 0.103 0.000 0.806 104 L CB 0.813 42.993 42.059 0.200 0.000 1.146 104 L HN -0.153 nan 8.230 nan 0.000 0.447 105 N N 0.604 119.298 118.700 -0.011 0.000 2.509 105 N HA 0.097 2.391 4.740 -4.077 0.000 0.287 105 N C -0.718 174.499 175.510 -0.487 0.000 1.121 105 N CA -0.507 52.483 53.050 -0.100 0.000 0.977 105 N CB 1.152 39.597 38.487 -0.070 0.000 1.167 105 N HN 0.508 nan 8.380 nan 0.000 0.476 106 W N 1.245 122.134 121.300 -0.685 0.000 2.476 106 W HA 0.155 2.360 4.660 -4.091 0.000 0.338 106 W C 1.326 177.133 176.519 -1.186 0.000 1.328 106 W CA 1.826 58.440 57.345 -1.218 0.000 1.300 106 W CB -0.100 29.049 29.460 -0.520 0.000 1.252 106 W HN 0.847 nan 8.180 nan 0.000 0.568 107 G N 3.037 110.285 108.800 -2.587 0.000 2.232 107 G HA2 -0.296 1.218 3.960 -4.077 0.000 0.226 107 G HA3 -0.296 1.218 3.960 -4.077 0.000 0.226 107 G C 0.051 174.524 174.900 -0.711 0.000 0.996 107 G CA -0.127 44.124 45.100 -1.415 0.000 0.626 107 G HN 0.517 nan 8.290 nan 0.000 0.509 108 D N 2.089 122.145 120.400 -0.572 0.000 2.533 108 D HA 0.373 2.567 4.640 -4.077 0.000 0.236 108 D C 0.875 177.276 176.300 0.168 0.000 1.137 108 D CA 0.910 54.861 54.000 -0.081 0.000 0.867 108 D CB 0.705 41.501 40.800 -0.006 0.000 1.170 108 D HN 0.188 nan 8.370 nan 0.000 0.474 109 T N 2.883 117.493 114.554 0.093 0.000 2.834 109 T HA 0.279 2.182 4.350 -4.077 0.000 0.298 109 T C 0.329 175.088 174.700 0.100 0.000 0.966 109 T CA -0.115 62.051 62.100 0.111 0.000 1.141 109 T CB 0.644 69.550 68.868 0.063 0.000 0.905 109 T HN 0.283 nan 8.240 nan 0.000 0.535 110 Q N 2.530 122.389 119.800 0.097 0.000 2.364 110 Q HA 0.209 2.103 4.340 -4.077 0.000 0.257 110 Q C -1.832 174.196 176.000 0.046 0.000 0.956 110 Q CA -0.652 55.180 55.803 0.048 0.000 0.924 110 Q CB 1.148 29.894 28.738 0.014 0.000 1.413 110 Q HN 0.482 nan 8.270 nan 0.000 0.418 111 D N 2.810 123.234 120.400 0.040 0.000 2.493 111 D HA 0.342 2.536 4.640 -4.077 0.000 0.240 111 D C 1.028 177.350 176.300 0.036 0.000 1.142 111 D CA 1.951 55.984 54.000 0.054 0.000 0.872 111 D CB 0.817 41.641 40.800 0.039 0.000 1.173 111 D HN 0.914 nan 8.370 nan 0.000 0.467 112 G N 1.761 110.617 108.800 0.094 0.000 2.136 112 G HA2 -0.204 1.310 3.960 -4.077 0.000 0.242 112 G HA3 -0.204 1.310 3.960 -4.077 0.000 0.242 112 G C 0.006 174.953 174.900 0.079 0.000 0.989 112 G CA -0.403 44.695 45.100 -0.002 0.000 0.682 112 G HN 0.449 nan 8.290 nan 0.000 0.522 113 I N 0.617 121.290 120.570 0.170 0.000 2.478 113 I HA 0.503 2.227 4.170 -4.077 0.000 0.287 113 I C -0.113 176.032 176.117 0.046 0.000 1.042 113 I CA -1.074 60.255 61.300 0.049 0.000 1.067 113 I CB 1.861 39.696 38.000 -0.274 0.000 1.233 113 I HN -0.119 nan 8.210 nan 0.000 0.431 114 V N 5.795 125.770 119.914 0.102 0.000 2.409 114 V HA 0.377 2.051 4.120 -4.077 0.000 0.291 114 V C -0.802 175.277 176.094 -0.024 0.000 1.020 114 V CA -0.664 61.680 62.300 0.074 0.000 0.848 114 V CB 1.709 33.620 31.823 0.147 0.000 0.990 114 V HN 0.603 nan 8.190 nan 0.000 0.430 115 W N 4.428 125.753 121.300 0.041 0.000 2.365 115 W HA 0.668 2.909 4.660 -4.031 0.000 0.316 115 W C -0.081 176.549 176.519 0.186 0.000 1.164 115 W CA -0.562 56.708 57.345 -0.125 0.000 1.204 115 W CB 1.660 30.538 29.460 -0.970 0.000 1.213 115 W HN 0.521 nan 8.180 nan 0.000 0.539 116 V N 0.374 120.730 119.914 0.737 0.000 2.925 116 V HA 0.995 2.669 4.120 -4.077 0.000 0.311 116 V C -0.649 175.936 176.094 0.820 0.000 1.104 116 V CA -1.454 61.239 62.300 0.656 0.000 0.954 116 V CB 1.335 33.361 31.823 0.338 0.000 1.022 116 V HN 0.829 nan 8.190 nan 0.000 0.427 117 A N 2.046 125.163 122.820 0.496 0.000 2.555 117 A HA 0.985 2.859 4.320 -4.077 0.000 0.297 117 A C -0.315 177.352 177.584 0.138 0.000 1.060 117 A CA -0.161 52.036 52.037 0.267 0.000 0.710 117 A CB 1.355 20.315 19.000 -0.067 0.000 1.282 117 A HN 2.402 nan 8.150 nan 0.000 0.399 118 A N 1.373 124.252 122.820 0.099 0.000 2.264 118 A HA 0.676 2.550 4.320 -4.077 0.000 0.304 118 A C 0.446 178.045 177.584 0.025 0.000 1.100 118 A CA -0.467 51.604 52.037 0.057 0.000 0.839 118 A CB 0.383 19.412 19.000 0.048 0.000 1.121 118 A HN 0.916 nan 8.150 nan 0.000 0.496 119 K N -0.133 120.278 120.400 0.019 0.000 2.451 119 K HA 0.310 2.183 4.320 -4.077 0.000 0.280 119 K C 1.030 177.631 176.600 0.000 0.000 1.020 119 K CA 1.234 57.523 56.287 0.004 0.000 1.008 119 K CB -0.131 32.374 32.500 0.008 0.000 0.917 119 K HN 1.581 nan 8.250 nan 0.000 0.478 120 G N 1.954 110.746 108.800 -0.013 0.000 2.195 120 G HA2 -0.248 1.266 3.960 -4.077 0.000 0.224 120 G HA3 -0.248 1.266 3.960 -4.077 0.000 0.224 120 G C 0.008 174.903 174.900 -0.009 0.000 0.990 120 G CA -0.007 45.087 45.100 -0.011 0.000 0.639 120 G HN 0.903 nan 8.290 nan 0.000 0.514 121 A N 0.411 123.224 122.820 -0.011 0.000 2.409 121 A HA 0.550 2.424 4.320 -4.077 0.000 0.262 121 A C -0.023 177.509 177.584 -0.088 0.000 1.113 121 A CA 0.648 52.694 52.037 0.015 0.000 0.790 121 A CB 0.593 19.633 19.000 0.066 0.000 1.046 121 A HN 0.504 nan 8.150 nan 0.000 0.496 122 D N 2.152 122.518 120.400 -0.056 0.000 2.427 122 D HA 0.253 2.447 4.640 -4.077 0.000 0.226 122 D C 1.314 177.427 176.300 -0.312 0.000 1.076 122 D CA 0.237 54.150 54.000 -0.144 0.000 0.849 122 D CB 0.842 41.609 40.800 -0.055 0.000 1.052 122 D HN 0.464 nan 8.370 nan 0.000 0.515 123 T N 1.048 115.243 114.554 -0.599 0.000 3.163 123 T HA -0.037 1.867 4.350 -4.077 0.000 0.260 123 T C 1.327 175.743 174.700 -0.473 0.000 1.156 123 T CA 0.410 61.892 62.100 -1.029 0.000 1.072 123 T CB 0.058 68.289 68.868 -1.062 0.000 0.937 123 T HN 0.162 nan 8.240 nan 0.000 0.528 124 K N 2.090 122.354 120.400 -0.226 0.000 2.243 124 K HA 0.112 1.985 4.320 -4.077 0.000 0.201 124 K C 1.524 178.143 176.600 0.032 0.000 1.051 124 K CA 0.450 56.698 56.287 -0.066 0.000 0.970 124 K CB -0.202 32.267 32.500 -0.051 0.000 0.755 124 K HN 0.658 nan 8.250 nan 0.000 0.465 125 S N 1.623 117.368 115.700 0.075 0.000 2.579 125 S HA 0.230 2.253 4.470 -4.077 0.000 0.275 125 S C 0.145 174.889 174.600 0.241 0.000 1.345 125 S CA -0.482 57.809 58.200 0.151 0.000 1.031 125 S CB 1.021 64.319 63.200 0.163 0.000 0.892 125 S HN -0.006 nan 8.310 nan 0.000 0.529 126 R N 1.650 122.236 120.500 0.143 0.000 2.513 126 R HA 0.420 2.314 4.340 -4.077 0.000 0.301 126 R C -0.142 176.189 176.300 0.052 0.000 0.968 126 R CA -0.452 55.726 56.100 0.129 0.000 0.872 126 R CB 1.734 32.103 30.300 0.115 0.000 1.177 126 R HN 0.963 nan 8.270 nan 0.000 0.444 127 S N 1.122 116.829 115.700 0.012 0.000 2.632 127 S HA 0.214 2.238 4.470 -4.077 0.000 0.267 127 S C 0.468 175.056 174.600 -0.021 0.000 1.276 127 S CA -0.474 57.689 58.200 -0.063 0.000 0.998 127 S CB 1.026 64.105 63.200 -0.202 0.000 0.953 127 S HN 0.493 nan 8.310 nan 0.000 0.547 128 N N 0.270 118.942 118.700 -0.047 0.000 2.251 128 N HA 0.152 2.445 4.740 -4.077 0.000 0.217 128 N C 1.151 176.657 175.510 -0.007 0.000 1.124 128 N CA -0.117 52.926 53.050 -0.011 0.000 0.843 128 N CB 0.084 38.562 38.487 -0.016 0.000 1.024 128 N HN 0.658 nan 8.380 nan 0.000 0.501 129 Q N 0.811 120.580 119.800 -0.050 0.000 2.181 129 Q HA -0.019 1.874 4.340 -4.077 0.000 0.205 129 Q C 1.134 177.294 176.000 0.267 0.000 0.980 129 Q CA 1.372 57.155 55.803 -0.033 0.000 0.862 129 Q CB -0.521 28.088 28.738 -0.215 0.000 0.905 129 Q HN 0.358 nan 8.270 nan 0.000 0.429 130 G N -0.870 108.068 108.800 0.230 0.000 2.581 130 G HA2 -0.352 1.162 3.960 -4.077 0.000 0.291 130 G HA3 -0.352 1.162 3.960 -4.077 0.000 0.291 130 G C 0.034 175.122 174.900 0.314 0.000 1.277 130 G CA 0.960 46.200 45.100 0.233 0.000 0.959 130 G HN 0.840 nan 8.290 nan 0.000 0.554 131 T N -2.589 112.022 114.554 0.095 0.000 2.910 131 T HA 0.706 2.610 4.350 -4.077 0.000 0.287 131 T C 0.108 174.348 174.700 -0.767 0.000 1.050 131 T CA -0.058 61.894 62.100 -0.247 0.000 1.011 131 T CB 2.199 70.991 68.868 -0.127 0.000 1.195 131 T HN 0.883 nan 8.240 nan 0.000 0.540 132 R N 0.440 120.171 120.500 -1.282 0.000 2.297 132 R HA 0.344 2.237 4.340 -4.077 0.000 0.308 132 R C -1.094 174.848 176.300 -0.596 0.000 1.029 132 R CA -0.455 54.741 56.100 -1.507 0.000 0.929 132 R CB 0.543 29.873 30.300 -1.616 0.000 1.046 132 R HN 0.796 nan 8.270 nan 0.000 0.461 133 D N 5.827 126.037 120.400 -0.316 0.000 2.380 133 D HA 0.167 2.360 4.640 -4.077 0.000 0.230 133 D C -1.487 174.773 176.300 -0.066 0.000 1.154 133 D CA -2.151 51.783 54.000 -0.110 0.000 0.859 133 D CB 1.465 42.272 40.800 0.011 0.000 1.045 133 D HN 0.316 nan 8.370 nan 0.000 0.495 134 P HA -0.117 nan 4.420 nan 0.000 0.225 134 P C 0.335 177.606 177.300 -0.049 0.000 1.148 134 P CA 0.782 63.839 63.100 -0.072 0.000 0.779 134 P CB 0.410 32.063 31.700 -0.079 0.000 0.780 135 D N 0.145 120.514 120.400 -0.052 0.000 2.269 135 D HA -0.076 2.118 4.640 -4.077 0.000 0.208 135 D C 1.671 177.918 176.300 -0.089 0.000 0.963 135 D CA 1.077 55.043 54.000 -0.057 0.000 0.864 135 D CB 0.227 40.998 40.800 -0.049 0.000 0.936 135 D HN 0.377 nan 8.370 nan 0.000 0.505 136 K N -0.902 119.433 120.400 -0.109 0.000 2.344 136 K HA 0.140 2.014 4.320 -4.077 0.000 0.200 136 K C 0.129 176.434 176.600 -0.492 0.000 1.132 136 K CA 0.193 56.296 56.287 -0.305 0.000 0.935 136 K CB 0.903 33.216 32.500 -0.312 0.000 1.089 136 K HN -0.077 nan 8.250 nan 0.000 0.496 137 F N 1.819 121.760 119.950 -0.015 0.000 2.520 137 F HA 0.272 2.355 4.527 -4.073 0.000 0.322 137 F C -0.105 175.669 175.800 -0.044 0.000 1.103 137 F CA -1.425 56.585 58.000 0.016 0.000 0.926 137 F CB 1.335 40.411 39.000 0.126 0.000 1.154 137 F HN -0.185 nan 8.300 nan 0.000 0.453 138 D N 1.316 121.812 120.400 0.161 0.000 2.357 138 D HA 0.085 2.279 4.640 -4.077 0.000 0.242 138 D C -0.087 176.237 176.300 0.039 0.000 1.153 138 D CA -0.291 53.758 54.000 0.083 0.000 0.918 138 D CB 0.657 41.512 40.800 0.090 0.000 1.181 138 D HN 0.559 nan 8.370 nan 0.000 0.435 139 Q N 0.454 120.255 119.800 0.002 0.000 2.364 139 Q HA 0.098 1.991 4.340 -4.077 0.000 0.267 139 Q C -0.644 175.376 176.000 0.033 0.000 0.999 139 Q CA -0.135 55.636 55.803 -0.053 0.000 0.886 139 Q CB 0.250 29.005 28.738 0.029 0.000 1.243 139 Q HN 0.434 nan 8.270 nan 0.000 0.415 140 Y N 2.049 122.338 120.300 -0.017 0.000 2.425 140 Y HA 0.187 2.282 4.550 -4.091 0.000 0.331 140 Y C -1.674 174.291 175.900 0.109 0.000 1.157 140 Y CA -2.467 55.616 58.100 -0.028 0.000 1.372 140 Y CB 0.484 38.787 38.460 -0.261 0.000 1.253 140 Y HN 0.547 nan 8.280 nan 0.000 0.536 141 P HA -0.011 nan 4.420 nan 0.000 0.268 141 P C -0.655 176.778 177.300 0.222 0.000 1.205 141 P CA 0.114 63.331 63.100 0.194 0.000 0.771 141 P CB 0.950 32.694 31.700 0.074 0.000 0.858 142 L N 4.396 125.708 121.223 0.149 0.000 2.290 142 L HA 0.306 2.200 4.340 -4.077 0.000 0.284 142 L C 0.872 177.680 176.870 -0.104 0.000 1.078 142 L CA -0.189 54.556 54.840 -0.159 0.000 0.815 142 L CB 0.350 42.092 42.059 -0.528 0.000 1.162 142 L HN 0.286 nan 8.230 nan 0.000 0.435 143 R N 4.231 124.515 120.500 -0.359 0.000 2.673 143 R HA 0.449 2.342 4.340 -4.077 0.000 0.281 143 R C -1.537 174.455 176.300 -0.513 0.000 0.991 143 R CA -0.594 55.405 56.100 -0.168 0.000 0.896 143 R CB 1.960 32.250 30.300 -0.016 0.000 1.201 143 R HN 0.329 nan 8.270 nan 0.000 0.457 144 F N 0.356 120.331 119.950 0.042 0.000 2.552 144 F HA 0.253 2.286 4.527 -4.157 0.000 0.369 144 F C 1.231 177.056 175.800 0.042 0.000 1.112 144 F CA -0.404 57.591 58.000 -0.008 0.000 1.129 144 F CB 1.801 40.799 39.000 -0.003 0.000 1.360 144 F HN 0.376 nan 8.300 nan 0.000 0.473 145 S N 0.369 116.151 115.700 0.136 0.000 2.474 145 S HA -0.142 1.881 4.470 -4.077 0.000 0.235 145 S C 1.437 176.101 174.600 0.107 0.000 0.997 145 S CA 1.293 59.557 58.200 0.108 0.000 0.949 145 S CB -0.175 63.059 63.200 0.055 0.000 0.766 145 S HN 0.718 nan 8.310 nan 0.000 0.517 146 D N -0.390 120.084 120.400 0.123 0.000 2.368 146 D HA 0.358 2.551 4.640 -4.077 0.000 0.218 146 D C 1.022 177.382 176.300 0.100 0.000 1.112 146 D CA 0.520 54.577 54.000 0.095 0.000 0.834 146 D CB 0.186 41.030 40.800 0.074 0.000 0.953 146 D HN 0.376 nan 8.370 nan 0.000 0.505 147 G N -0.748 108.131 108.800 0.132 0.000 1.812 147 G HA2 0.417 1.930 3.960 -4.077 0.000 0.053 147 G HA3 0.417 1.930 3.960 -4.077 0.000 0.053 147 G C 0.239 175.175 174.900 0.059 0.000 0.844 147 G CA 0.219 45.369 45.100 0.082 0.000 1.151 147 G HN 1.113 nan 8.290 nan 0.000 0.362 148 G N -0.301 108.415 108.800 -0.140 0.000 2.353 148 G HA2 0.520 2.034 3.960 -4.077 0.000 0.424 148 G HA3 0.520 2.034 3.960 -4.077 0.000 0.424 148 G C -3.304 171.315 174.900 -0.468 0.000 1.320 148 G CA 0.277 45.008 45.100 -0.615 0.000 0.995 148 G HN 1.017 nan 8.290 nan 0.000 0.580 149 P HA 0.329 nan 4.420 nan 0.000 0.274 149 P C 0.019 177.074 177.300 -0.409 0.000 1.246 149 P CA 0.170 62.747 63.100 -0.872 0.000 0.795 149 P CB 0.416 31.515 31.700 -1.002 0.000 1.006 150 D N -0.816 119.343 120.400 -0.401 0.000 2.369 150 D HA 0.120 2.313 4.640 -4.077 0.000 0.241 150 D C 1.677 177.951 176.300 -0.045 0.000 1.271 150 D CA -0.501 53.395 54.000 -0.173 0.000 0.942 150 D CB -0.490 40.211 40.800 -0.165 0.000 1.129 150 D HN 0.396 nan 8.370 nan 0.000 0.476 151 G N -0.412 108.361 108.800 -0.046 0.000 2.625 151 G HA2 -0.243 1.270 3.960 -4.077 0.000 0.214 151 G HA3 -0.243 1.270 3.960 -4.077 0.000 0.214 151 G C 1.108 175.970 174.900 -0.064 0.000 1.132 151 G CA 0.034 45.110 45.100 -0.039 0.000 0.782 151 G HN 0.436 nan 8.290 nan 0.000 0.538 152 N N -0.057 118.595 118.700 -0.081 0.000 2.453 152 N HA 0.024 2.318 4.740 -4.077 0.000 0.183 152 N C -0.329 174.869 175.510 -0.519 0.000 1.041 152 N CA 0.512 53.391 53.050 -0.284 0.000 0.900 152 N CB -0.024 38.254 38.487 -0.348 0.000 0.961 152 N HN 0.291 nan 8.380 nan 0.000 0.443 153 F N -0.110 119.769 119.950 -0.118 0.000 2.561 153 F HA 0.470 2.576 4.527 -4.035 0.000 0.321 153 F C 0.715 176.534 175.800 0.032 0.000 1.065 153 F CA -1.096 56.863 58.000 -0.069 0.000 0.934 153 F CB 1.752 40.643 39.000 -0.182 0.000 1.215 153 F HN -0.208 nan 8.300 nan 0.000 0.471 154 R N 0.898 121.570 120.500 0.287 0.000 2.831 154 R HA 0.817 2.710 4.340 -4.077 0.000 0.266 154 R C -2.250 174.329 176.300 0.465 0.000 1.051 154 R CA -1.000 55.245 56.100 0.241 0.000 0.943 154 R CB 2.527 32.863 30.300 0.059 0.000 1.228 154 R HN 0.838 nan 8.270 nan 0.000 0.467 155 W N -0.216 121.151 121.300 0.112 0.000 3.248 155 W HA 0.465 2.734 4.660 -3.984 0.000 0.311 155 W C -1.742 174.856 176.519 0.132 0.000 1.258 155 W CA -0.933 56.489 57.345 0.128 0.000 1.191 155 W CB 0.656 30.212 29.460 0.160 0.000 1.389 155 W HN 0.369 nan 8.180 nan 0.000 0.561 156 D N 1.765 122.340 120.400 0.292 0.000 2.399 156 D HA 0.091 2.285 4.640 -4.077 0.000 0.241 156 D C -0.683 175.732 176.300 0.193 0.000 1.133 156 D CA 0.122 54.235 54.000 0.188 0.000 0.890 156 D CB 0.644 41.555 40.800 0.184 0.000 1.201 156 D HN 0.386 nan 8.370 nan 0.000 0.432 157 F N 2.106 122.074 119.950 0.031 0.000 2.467 157 F HA 0.315 2.398 4.527 -4.073 0.000 0.362 157 F C -0.306 175.555 175.800 0.102 0.000 1.090 157 F CA -0.230 57.795 58.000 0.043 0.000 1.202 157 F CB 0.123 39.121 39.000 -0.002 0.000 1.113 157 F HN 0.139 nan 8.300 nan 0.000 0.541 158 I N 8.241 128.368 120.570 -0.739 0.000 2.499 158 I HA 0.329 2.053 4.170 -4.077 0.000 0.288 158 I C -2.258 173.301 176.117 -0.930 0.000 1.048 158 I CA -2.234 58.697 61.300 -0.616 0.000 1.062 158 I CB 2.037 39.943 38.000 -0.157 0.000 1.238 158 I HN 0.445 nan 8.210 nan 0.000 0.426 159 P HA 0.211 nan 4.420 nan 0.000 0.271 159 P C -0.279 176.947 177.300 -0.123 0.000 1.218 159 P CA -0.184 62.735 63.100 -0.302 0.000 0.780 159 P CB 1.014 32.728 31.700 0.023 0.000 0.901 160 L N 0.000 121.197 121.223 -0.044 0.000 2.949 160 L HA 0.000 1.894 4.340 -4.077 0.000 0.249 160 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 160 L CB 0.000 42.067 42.059 0.013 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502