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 1jeb_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTKTERTII VSMWAKISTQ ADTIGTETLE RLFLSHPQTK TYFPHFDLHP DATA SEQUENCE GSAQLRAHGS KVVAAVGDAV KSIDDIGGAL SKLSELHAYI LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA ARFPADFTAE AHAAWDKFLS VVSSVLTEKY R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 L N 3.296 124.506 121.223 -0.023 0.000 2.305 2 L HA 0.685 5.026 4.340 0.001 0.000 0.284 2 L C 1.016 177.862 176.870 -0.040 0.000 1.013 2 L CA 0.110 54.930 54.840 -0.033 0.000 0.819 2 L CB 1.614 43.650 42.059 -0.039 0.000 1.227 2 L HN 0.776 nan 8.230 nan 0.000 0.417 3 T N -0.808 113.721 114.554 -0.041 0.000 2.701 3 T HA 0.098 4.449 4.350 0.001 0.000 0.303 3 T C 1.238 175.910 174.700 -0.047 0.000 1.030 3 T CA -0.142 61.935 62.100 -0.038 0.000 1.010 3 T CB 0.689 69.536 68.868 -0.034 0.000 1.007 3 T HN 0.661 nan 8.240 nan 0.000 0.532 4 K N 0.109 120.485 120.400 -0.040 0.000 2.026 4 K HA -0.143 4.177 4.320 0.001 0.000 0.208 4 K C 2.284 178.854 176.600 -0.049 0.000 1.048 4 K CA 1.835 58.097 56.287 -0.043 0.000 0.929 4 K CB -0.882 31.599 32.500 -0.033 0.000 0.713 4 K HN 0.729 nan 8.250 nan 0.000 0.439 5 T N 1.455 115.984 114.554 -0.042 0.000 2.622 5 T HA -0.165 4.186 4.350 0.001 0.000 0.266 5 T C 1.496 176.161 174.700 -0.059 0.000 1.047 5 T CA 1.885 63.960 62.100 -0.041 0.000 1.159 5 T CB -0.319 68.531 68.868 -0.031 0.000 0.863 5 T HN 0.419 nan 8.240 nan 0.000 0.422 6 E N 0.793 120.953 120.200 -0.067 0.000 2.130 6 E HA -0.188 4.163 4.350 0.001 0.000 0.196 6 E C 2.518 179.023 176.600 -0.159 0.000 0.998 6 E CA 1.039 57.380 56.400 -0.099 0.000 0.806 6 E CB -0.188 29.459 29.700 -0.087 0.000 0.738 6 E HN 0.426 nan 8.360 nan 0.000 0.459 7 R N 0.154 120.571 120.500 -0.138 0.000 2.092 7 R HA -0.101 4.240 4.340 0.001 0.000 0.231 7 R C 2.791 178.995 176.300 -0.159 0.000 1.119 7 R CA 1.800 57.797 56.100 -0.172 0.000 0.970 7 R CB -0.518 29.711 30.300 -0.118 0.000 0.864 7 R HN 0.293 nan 8.270 nan 0.000 0.440 8 T N -0.795 113.699 114.554 -0.100 0.000 2.821 8 T HA -0.034 4.317 4.350 0.001 0.000 0.267 8 T C 1.925 176.593 174.700 -0.054 0.000 1.046 8 T CA 0.885 62.946 62.100 -0.065 0.000 1.139 8 T CB -0.217 68.627 68.868 -0.039 0.000 0.871 8 T HN 0.119 nan 8.240 nan 0.000 0.454 9 I N 0.547 121.080 120.570 -0.062 0.000 2.361 9 I HA -0.054 4.117 4.170 0.001 0.000 0.251 9 I C 2.389 178.511 176.117 0.008 0.000 1.133 9 I CA 1.256 62.551 61.300 -0.008 0.000 1.413 9 I CB -0.308 37.688 38.000 -0.006 0.000 1.073 9 I HN 0.271 nan 8.210 nan 0.000 0.424 10 I N -0.406 120.028 120.570 -0.226 0.000 2.286 10 I HA -0.198 3.973 4.170 0.001 0.000 0.245 10 I C 2.438 178.497 176.117 -0.097 0.000 1.104 10 I CA 0.861 61.888 61.300 -0.456 0.000 1.397 10 I CB -0.205 37.212 38.000 -0.971 0.000 1.072 10 I HN -0.033 nan 8.210 nan 0.000 0.417 11 V N 0.127 119.990 119.914 -0.085 0.000 2.307 11 V HA -0.247 3.873 4.120 0.001 0.000 0.245 11 V C 2.529 178.698 176.094 0.125 0.000 1.045 11 V CA 2.102 64.425 62.300 0.038 0.000 1.024 11 V CB -0.510 31.306 31.823 -0.011 0.000 0.651 11 V HN 0.366 nan 8.190 nan 0.000 0.449 12 S N -0.207 115.534 115.700 0.069 0.000 2.353 12 S HA -0.298 4.172 4.470 0.001 0.000 0.222 12 S C 1.940 176.564 174.600 0.039 0.000 1.035 12 S CA 2.342 60.568 58.200 0.044 0.000 1.025 12 S CB -0.453 62.762 63.200 0.025 0.000 0.902 12 S HN 0.527 nan 8.310 nan 0.000 0.440 13 M N 1.001 120.682 119.600 0.135 0.000 2.213 13 M HA -0.065 4.415 4.480 0.001 0.000 0.263 13 M C 1.796 178.135 176.300 0.065 0.000 1.062 13 M CA 1.350 56.702 55.300 0.086 0.000 1.105 13 M CB -0.307 32.541 32.600 0.412 0.000 1.385 13 M HN 0.588 nan 8.290 nan 0.000 0.417 14 W N 0.717 122.099 121.300 0.136 0.000 2.358 14 W HA -0.217 4.444 4.660 0.002 0.000 0.303 14 W C 1.911 178.428 176.519 -0.004 0.000 1.208 14 W CA 1.673 59.080 57.345 0.103 0.000 1.274 14 W CB -0.498 29.019 29.460 0.095 0.000 1.138 14 W HN 0.370 nan 8.180 nan 0.000 0.515 15 A N 1.280 123.977 122.820 -0.205 0.000 1.917 15 A HA -0.283 4.037 4.320 0.001 0.000 0.219 15 A C 2.013 179.365 177.584 -0.388 0.000 1.182 15 A CA 2.407 54.272 52.037 -0.287 0.000 0.633 15 A CB -0.878 18.060 19.000 -0.104 0.000 0.819 15 A HN 0.400 nan 8.150 nan 0.000 0.448 16 K N -0.729 119.434 120.400 -0.394 0.000 2.062 16 K HA 0.042 4.363 4.320 0.001 0.000 0.205 16 K C 1.845 178.198 176.600 -0.413 0.000 1.051 16 K CA 1.299 57.319 56.287 -0.445 0.000 0.941 16 K CB -0.313 31.727 32.500 -0.767 0.000 0.719 16 K HN 0.546 nan 8.250 nan 0.000 0.440 17 I N 1.581 121.844 120.570 -0.512 0.000 2.226 17 I HA -0.289 3.882 4.170 0.001 0.000 0.245 17 I C 2.457 178.276 176.117 -0.496 0.000 1.100 17 I CA 1.409 62.503 61.300 -0.344 0.000 1.374 17 I CB -0.496 37.330 38.000 -0.290 0.000 1.057 17 I HN 0.191 nan 8.210 nan 0.000 0.413 18 S N -0.578 114.558 115.700 -0.940 0.000 2.469 18 S HA -0.146 4.324 4.470 0.001 0.000 0.238 18 S C 1.727 176.136 174.600 -0.318 0.000 0.998 18 S CA 1.583 59.323 58.200 -0.767 0.000 0.957 18 S CB -0.743 61.926 63.200 -0.884 0.000 0.764 18 S HN 0.386 nan 8.310 nan 0.000 0.514 19 T N 1.394 115.803 114.554 -0.242 0.000 3.081 19 T HA 0.204 4.555 4.350 0.001 0.000 0.250 19 T C 1.022 175.683 174.700 -0.065 0.000 1.100 19 T CA 0.339 62.368 62.100 -0.117 0.000 1.038 19 T CB -0.027 68.787 68.868 -0.090 0.000 0.962 19 T HN 0.553 nan 8.240 nan 0.000 0.516 20 Q N -0.531 119.233 119.800 -0.062 0.000 2.084 20 Q HA 0.450 4.791 4.340 0.001 0.000 0.230 20 Q C 1.856 177.833 176.000 -0.038 0.000 0.806 20 Q CA -0.191 55.594 55.803 -0.030 0.000 1.083 20 Q CB 0.641 29.383 28.738 0.005 0.000 1.208 20 Q HN 0.373 nan 8.270 nan 0.000 0.462 21 A N 1.439 124.223 122.820 -0.059 0.000 1.881 21 A HA -0.302 4.018 4.320 0.001 0.000 0.219 21 A C 1.440 179.027 177.584 0.006 0.000 1.215 21 A CA 2.399 54.421 52.037 -0.024 0.000 0.648 21 A CB -0.403 18.595 19.000 -0.003 0.000 0.832 21 A HN 0.272 nan 8.150 nan 0.000 0.455 22 D N -0.811 119.591 120.400 0.004 0.000 2.104 22 D HA -0.129 4.512 4.640 0.001 0.000 0.194 22 D C 2.386 178.683 176.300 -0.005 0.000 0.994 22 D CA 2.356 56.361 54.000 0.009 0.000 0.830 22 D CB -0.630 40.176 40.800 0.009 0.000 0.959 22 D HN 0.677 nan 8.370 nan 0.000 0.452 23 T N -1.199 113.342 114.554 -0.022 0.000 2.857 23 T HA -0.039 4.311 4.350 0.001 0.000 0.266 23 T C 2.237 176.905 174.700 -0.053 0.000 1.048 23 T CA 0.492 62.569 62.100 -0.038 0.000 1.139 23 T CB -0.523 68.312 68.868 -0.054 0.000 0.874 23 T HN 0.132 nan 8.240 nan 0.000 0.455 24 I N 1.737 122.276 120.570 -0.053 0.000 2.286 24 I HA -0.016 4.154 4.170 0.001 0.000 0.248 24 I C 2.952 179.041 176.117 -0.045 0.000 1.115 24 I CA 1.273 62.535 61.300 -0.063 0.000 1.392 24 I CB -0.681 37.297 38.000 -0.037 0.000 1.065 24 I HN 0.458 nan 8.210 nan 0.000 0.418 25 G N -0.022 108.767 108.800 -0.018 0.000 2.404 25 G HA2 -0.196 3.764 3.960 0.001 0.000 0.215 25 G HA3 -0.196 3.764 3.960 0.001 0.000 0.215 25 G C 1.646 176.527 174.900 -0.032 0.000 1.174 25 G CA 1.211 46.301 45.100 -0.016 0.000 0.780 25 G HN 0.252 nan 8.290 nan 0.000 0.537 26 T N 0.271 114.814 114.554 -0.019 0.000 2.777 26 T HA -0.070 4.281 4.350 0.001 0.000 0.266 26 T C 2.109 176.787 174.700 -0.038 0.000 1.040 26 T CA 1.456 63.550 62.100 -0.010 0.000 1.141 26 T CB -0.128 68.743 68.868 0.005 0.000 0.868 26 T HN 0.497 nan 8.240 nan 0.000 0.444 27 E N 0.346 120.512 120.200 -0.057 0.000 2.077 27 E HA -0.152 4.199 4.350 0.001 0.000 0.193 27 E C 2.119 178.659 176.600 -0.099 0.000 0.989 27 E CA 1.312 57.666 56.400 -0.077 0.000 0.800 27 E CB -0.044 29.597 29.700 -0.099 0.000 0.746 27 E HN 0.383 nan 8.360 nan 0.000 0.452 28 T N 1.522 116.011 114.554 -0.108 0.000 2.708 28 T HA -0.144 4.206 4.350 0.001 0.000 0.266 28 T C 1.894 176.483 174.700 -0.185 0.000 1.037 28 T CA 1.170 63.194 62.100 -0.128 0.000 1.146 28 T CB -0.175 68.632 68.868 -0.102 0.000 0.865 28 T HN 0.161 nan 8.240 nan 0.000 0.435 29 L N 0.582 121.674 121.223 -0.220 0.000 2.056 29 L HA -0.087 4.254 4.340 0.001 0.000 0.207 29 L C 2.763 179.372 176.870 -0.436 0.000 1.078 29 L CA 1.415 55.983 54.840 -0.453 0.000 0.749 29 L CB -0.594 41.268 42.059 -0.328 0.000 0.901 29 L HN 0.338 nan 8.230 nan 0.000 0.433 30 E N 0.062 120.180 120.200 -0.136 0.000 2.085 30 E HA -0.235 4.116 4.350 0.001 0.000 0.194 30 E C 2.339 178.922 176.600 -0.028 0.000 0.994 30 E CA 1.150 57.548 56.400 -0.004 0.000 0.801 30 E CB -0.059 29.647 29.700 0.011 0.000 0.743 30 E HN 0.436 nan 8.360 nan 0.000 0.453 31 R N 0.307 120.762 120.500 -0.075 0.000 2.081 31 R HA -0.143 4.198 4.340 0.001 0.000 0.235 31 R C 2.491 178.782 176.300 -0.014 0.000 1.131 31 R CA 0.888 56.960 56.100 -0.048 0.000 0.960 31 R CB -0.408 29.851 30.300 -0.069 0.000 0.856 31 R HN 0.117 nan 8.270 nan 0.000 0.436 32 L N 0.350 121.515 121.223 -0.096 0.000 1.976 32 L HA -0.150 4.190 4.340 0.001 0.000 0.209 32 L C 1.898 178.799 176.870 0.051 0.000 1.071 32 L CA 1.820 56.630 54.840 -0.050 0.000 0.746 32 L CB -0.559 41.304 42.059 -0.327 0.000 0.890 32 L HN -0.034 nan 8.230 nan 0.000 0.432 33 F N -0.333 119.645 119.950 0.047 0.000 2.126 33 F HA -0.202 4.325 4.527 0.001 0.000 0.299 33 F C 2.356 178.167 175.800 0.018 0.000 1.096 33 F CA 1.343 59.360 58.000 0.028 0.000 1.255 33 F CB -1.185 37.798 39.000 -0.030 0.000 0.997 33 F HN 0.065 nan 8.300 nan 0.000 0.479 34 L N -1.236 120.091 121.223 0.174 0.000 2.072 34 L HA -0.153 4.187 4.340 0.001 0.000 0.205 34 L C 2.310 179.176 176.870 -0.006 0.000 1.079 34 L CA 1.375 56.260 54.840 0.075 0.000 0.752 34 L CB -0.841 41.244 42.059 0.044 0.000 0.906 34 L HN 0.028 nan 8.230 nan 0.000 0.436 35 S N -2.099 113.558 115.700 -0.072 0.000 2.470 35 S HA 0.009 4.479 4.470 0.001 0.000 0.225 35 S C 0.550 174.773 174.600 -0.629 0.000 1.006 35 S CA 0.517 58.523 58.200 -0.323 0.000 0.934 35 S CB -0.023 62.960 63.200 -0.361 0.000 0.778 35 S HN 0.403 nan 8.310 nan 0.000 0.517 36 H N -0.233 118.889 119.070 0.087 0.000 2.439 36 H HA 0.249 4.806 4.556 0.001 0.000 0.228 36 H C -2.406 173.005 175.328 0.139 0.000 1.423 36 H CA -1.646 54.460 56.048 0.097 0.000 1.386 36 H CB 0.565 30.378 29.762 0.086 0.000 1.641 36 H HN 0.124 nan 8.280 nan 0.000 0.508 37 P HA -0.276 nan 4.420 nan 0.000 0.218 37 P C 1.927 179.325 177.300 0.162 0.000 1.147 37 P CA 1.604 64.792 63.100 0.147 0.000 0.827 37 P CB 0.268 32.014 31.700 0.077 0.000 0.778 38 Q N -0.210 119.692 119.800 0.170 0.000 2.181 38 Q HA -0.197 4.143 4.340 0.001 0.000 0.205 38 Q C 1.677 177.813 176.000 0.226 0.000 0.980 38 Q CA 2.389 58.284 55.803 0.154 0.000 0.862 38 Q CB -1.730 27.097 28.738 0.149 0.000 0.905 38 Q HN 0.286 nan 8.270 nan 0.000 0.429 39 T N -1.443 113.312 114.554 0.336 0.000 2.929 39 T HA -0.050 4.301 4.350 0.001 0.000 0.271 39 T C 1.616 176.671 174.700 0.591 0.000 1.085 39 T CA 1.126 63.532 62.100 0.510 0.000 1.125 39 T CB -0.094 69.052 68.868 0.462 0.000 0.874 39 T HN 0.312 nan 8.240 nan 0.000 0.494 40 K N 1.125 121.729 120.400 0.339 0.000 2.209 40 K HA -0.085 4.236 4.320 0.001 0.000 0.204 40 K C 2.661 179.316 176.600 0.092 0.000 1.048 40 K CA 1.639 57.968 56.287 0.071 0.000 0.940 40 K CB -0.459 31.976 32.500 -0.108 0.000 0.729 40 K HN 0.701 nan 8.250 nan 0.000 0.451 41 T N -1.860 112.714 114.554 0.032 0.000 2.977 41 T HA -0.158 4.192 4.350 0.001 0.000 0.271 41 T C 1.519 176.086 174.700 -0.223 0.000 1.105 41 T CA 0.929 62.954 62.100 -0.125 0.000 1.116 41 T CB -0.324 68.404 68.868 -0.233 0.000 0.878 41 T HN 0.174 nan 8.240 nan 0.000 0.509 42 Y N 0.334 120.609 120.300 -0.042 0.000 2.544 42 Y HA 0.352 4.902 4.550 0.000 0.000 0.286 42 Y C 0.463 176.041 175.900 -0.537 0.000 1.141 42 Y CA -0.418 57.497 58.100 -0.308 0.000 1.299 42 Y CB -0.001 38.188 38.460 -0.453 0.000 1.030 42 Y HN 0.272 nan 8.280 nan 0.000 0.543 43 F N 0.490 120.431 119.950 -0.015 0.000 2.627 43 F HA 0.346 4.874 4.527 0.002 0.000 0.329 43 F C -1.780 174.019 175.800 -0.002 0.000 1.378 43 F CA -2.576 55.328 58.000 -0.159 0.000 1.134 43 F CB 0.476 39.093 39.000 -0.638 0.000 1.229 43 F HN -0.127 nan 8.300 nan 0.000 0.537 44 P HA -0.192 nan 4.420 nan 0.000 0.221 44 P C 1.149 178.603 177.300 0.256 0.000 1.150 44 P CA 1.608 64.818 63.100 0.183 0.000 0.800 44 P CB -0.076 31.683 31.700 0.100 0.000 0.787 45 H N -2.675 116.491 119.070 0.160 0.000 2.539 45 H HA 0.207 4.763 4.556 0.001 0.000 0.267 45 H C 0.132 175.617 175.328 0.262 0.000 0.982 45 H CA -0.672 55.486 56.048 0.183 0.000 1.146 45 H CB -1.082 28.792 29.762 0.186 0.000 1.382 45 H HN 0.029 nan 8.280 nan 0.000 0.577 46 F N 1.847 121.616 119.950 -0.301 0.000 2.399 46 F HA 0.237 4.765 4.527 0.001 0.000 0.328 46 F C 0.421 176.100 175.800 -0.202 0.000 1.084 46 F CA -1.357 56.468 58.000 -0.292 0.000 1.053 46 F CB 1.340 40.149 39.000 -0.319 0.000 1.209 46 F HN -0.026 nan 8.300 nan 0.000 0.502 47 D N 3.062 123.401 120.400 -0.101 0.000 2.411 47 D HA 0.214 4.855 4.640 0.001 0.000 0.225 47 D C 0.036 176.268 176.300 -0.113 0.000 1.156 47 D CA 0.096 54.035 54.000 -0.100 0.000 0.874 47 D CB 0.307 41.065 40.800 -0.070 0.000 1.034 47 D HN 0.472 nan 8.370 nan 0.000 0.502 48 L N 3.799 124.866 121.223 -0.259 0.000 2.728 48 L HA 0.171 4.512 4.340 0.001 0.000 0.235 48 L C 0.554 177.289 176.870 -0.226 0.000 1.197 48 L CA -0.323 54.353 54.840 -0.272 0.000 0.992 48 L CB -0.218 41.560 42.059 -0.468 0.000 1.263 48 L HN 0.327 nan 8.230 nan 0.000 0.484 49 H N 0.490 119.547 119.070 -0.022 0.000 2.511 49 H HA 0.270 4.827 4.556 0.001 0.000 0.346 49 H C -1.977 173.354 175.328 0.005 0.000 1.128 49 H CA -2.358 53.685 56.048 -0.009 0.000 1.342 49 H CB 0.558 30.312 29.762 -0.014 0.000 1.470 49 H HN -0.154 nan 8.280 nan 0.000 0.546 50 P HA -0.135 nan 4.420 nan 0.000 0.266 50 P C 0.981 178.319 177.300 0.063 0.000 1.162 50 P CA 1.751 64.900 63.100 0.081 0.000 0.758 50 P CB 0.272 32.007 31.700 0.058 0.000 0.774 51 G N 1.718 110.545 108.800 0.044 0.000 2.205 51 G HA2 -0.335 3.626 3.960 0.001 0.000 0.269 51 G HA3 -0.335 3.626 3.960 0.001 0.000 0.269 51 G C 0.594 175.514 174.900 0.033 0.000 0.977 51 G CA 0.473 45.591 45.100 0.031 0.000 0.652 51 G HN 0.840 nan 8.290 nan 0.000 0.539 52 S N 0.032 115.760 115.700 0.046 0.000 2.571 52 S HA 0.378 4.848 4.470 0.001 0.000 0.298 52 S C 1.864 176.473 174.600 0.014 0.000 1.280 52 S CA 0.758 58.976 58.200 0.030 0.000 1.052 52 S CB 0.727 63.944 63.200 0.028 0.000 0.799 52 S HN 1.648 nan 8.310 nan 0.000 0.501 53 A N 4.291 127.104 122.820 -0.012 0.000 1.930 53 A HA -0.023 4.298 4.320 0.001 0.000 0.215 53 A C 2.151 179.715 177.584 -0.033 0.000 1.176 53 A CA 1.241 53.268 52.037 -0.017 0.000 0.632 53 A CB -0.629 18.354 19.000 -0.027 0.000 0.819 53 A HN 0.940 nan 8.150 nan 0.000 0.445 54 Q N -0.608 119.125 119.800 -0.112 0.000 2.050 54 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 54 Q C 2.171 178.177 176.000 0.009 0.000 0.980 54 Q CA 1.545 57.202 55.803 -0.244 0.000 0.840 54 Q CB -0.319 28.006 28.738 -0.687 0.000 0.898 54 Q HN 0.708 nan 8.270 nan 0.000 0.424 55 L N 0.675 121.960 121.223 0.103 0.000 2.012 55 L HA -0.254 4.086 4.340 0.001 0.000 0.210 55 L C 2.604 179.598 176.870 0.207 0.000 1.073 55 L CA 1.411 56.403 54.840 0.254 0.000 0.748 55 L CB -0.145 42.023 42.059 0.181 0.000 0.891 55 L HN 0.118 nan 8.230 nan 0.000 0.431 56 R N 0.596 121.165 120.500 0.114 0.000 2.081 56 R HA -0.130 4.210 4.340 0.001 0.000 0.235 56 R C 2.064 178.422 176.300 0.096 0.000 1.131 56 R CA 1.986 58.136 56.100 0.083 0.000 0.960 56 R CB -1.052 29.276 30.300 0.047 0.000 0.856 56 R HN 0.498 nan 8.270 nan 0.000 0.436 57 A N -0.632 122.251 122.820 0.105 0.000 1.902 57 A HA -0.185 4.136 4.320 0.001 0.000 0.217 57 A C 2.176 179.867 177.584 0.179 0.000 1.181 57 A CA 1.849 53.954 52.037 0.113 0.000 0.623 57 A CB -0.911 18.141 19.000 0.087 0.000 0.818 57 A HN 0.659 nan 8.150 nan 0.000 0.443 58 H N -0.394 118.782 119.070 0.178 0.000 2.357 58 H HA 0.017 4.574 4.556 0.001 0.000 0.301 58 H C 2.148 177.577 175.328 0.168 0.000 1.082 58 H CA 1.807 58.004 56.048 0.247 0.000 1.342 58 H CB -0.599 29.422 29.762 0.431 0.000 1.389 58 H HN 0.321 nan 8.280 nan 0.000 0.511 59 G N -0.862 107.971 108.800 0.054 0.000 2.450 59 G HA2 -0.308 3.653 3.960 0.001 0.000 0.220 59 G HA3 -0.308 3.653 3.960 0.001 0.000 0.220 59 G C 1.962 176.845 174.900 -0.029 0.000 1.130 59 G CA 1.075 46.154 45.100 -0.035 0.000 0.760 59 G HN 0.521 nan 8.290 nan 0.000 0.557 60 S N 0.099 115.809 115.700 0.017 0.000 2.383 60 S HA -0.044 4.427 4.470 0.001 0.000 0.227 60 S C 2.308 176.934 174.600 0.044 0.000 1.026 60 S CA 1.666 59.890 58.200 0.041 0.000 0.981 60 S CB -0.226 63.007 63.200 0.056 0.000 0.818 60 S HN 0.443 nan 8.310 nan 0.000 0.472 61 K N 0.418 120.827 120.400 0.015 0.000 2.097 61 K HA 0.003 4.324 4.320 0.001 0.000 0.205 61 K C 2.046 178.649 176.600 0.006 0.000 1.050 61 K CA 1.378 57.681 56.287 0.028 0.000 0.938 61 K CB -0.323 32.207 32.500 0.050 0.000 0.718 61 K HN 0.244 nan 8.250 nan 0.000 0.442 62 V N 0.893 120.756 119.914 -0.085 0.000 2.261 62 V HA -0.239 3.881 4.120 0.001 0.000 0.246 62 V C 2.229 178.359 176.094 0.059 0.000 1.047 62 V CA 1.625 63.901 62.300 -0.041 0.000 1.015 62 V CB -0.437 31.320 31.823 -0.111 0.000 0.642 62 V HN 0.077 nan 8.190 nan 0.000 0.446 63 V N 0.391 120.360 119.914 0.091 0.000 2.407 63 V HA -0.249 3.872 4.120 0.001 0.000 0.248 63 V C 2.721 178.986 176.094 0.285 0.000 1.055 63 V CA 1.913 64.339 62.300 0.211 0.000 1.049 63 V CB -1.216 30.727 31.823 0.198 0.000 0.662 63 V HN 0.558 nan 8.190 nan 0.000 0.455 64 A N 0.091 123.036 122.820 0.207 0.000 1.902 64 A HA -0.137 4.184 4.320 0.001 0.000 0.217 64 A C 2.441 180.087 177.584 0.103 0.000 1.181 64 A CA 2.127 54.284 52.037 0.200 0.000 0.623 64 A CB -0.744 18.341 19.000 0.140 0.000 0.818 64 A HN 0.572 nan 8.150 nan 0.000 0.443 65 A N -0.559 122.308 122.820 0.079 0.000 1.877 65 A HA -0.019 4.302 4.320 0.001 0.000 0.216 65 A C 2.193 179.781 177.584 0.007 0.000 1.186 65 A CA 1.772 53.832 52.037 0.039 0.000 0.620 65 A CB -0.996 18.035 19.000 0.050 0.000 0.822 65 A HN 0.431 nan 8.150 nan 0.000 0.443 66 V N 0.041 119.989 119.914 0.057 0.000 2.469 66 V HA -0.203 3.918 4.120 0.001 0.000 0.251 66 V C 2.727 178.723 176.094 -0.163 0.000 1.064 66 V CA 1.879 64.231 62.300 0.087 0.000 1.066 66 V CB -1.371 30.618 31.823 0.277 0.000 0.667 66 V HN 0.635 nan 8.190 nan 0.000 0.461 67 G N -0.497 108.044 108.800 -0.432 0.000 2.408 67 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 67 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 67 G C 1.243 175.794 174.900 -0.582 0.000 1.150 67 G CA 0.849 45.245 45.100 -1.174 0.000 0.776 67 G HN 0.493 nan 8.290 nan 0.000 0.542 68 D N 1.080 121.335 120.400 -0.241 0.000 2.144 68 D HA -0.038 4.603 4.640 0.001 0.000 0.199 68 D C 2.786 179.014 176.300 -0.120 0.000 0.984 68 D CA 1.133 55.052 54.000 -0.136 0.000 0.834 68 D CB -0.316 40.449 40.800 -0.057 0.000 0.955 68 D HN 0.312 nan 8.370 nan 0.000 0.465 69 A N 0.563 123.335 122.820 -0.082 0.000 1.969 69 A HA -0.104 4.216 4.320 0.001 0.000 0.218 69 A C 2.506 180.144 177.584 0.090 0.000 1.169 69 A CA 0.926 52.981 52.037 0.029 0.000 0.635 69 A CB -0.520 18.519 19.000 0.065 0.000 0.810 69 A HN 0.140 nan 8.150 nan 0.000 0.445 70 V N 0.152 119.995 119.914 -0.119 0.000 2.323 70 V HA -0.230 3.890 4.120 0.001 0.000 0.244 70 V C 2.506 178.447 176.094 -0.255 0.000 1.041 70 V CA 2.254 64.353 62.300 -0.336 0.000 1.025 70 V CB -0.598 30.797 31.823 -0.714 0.000 0.656 70 V HN 0.684 nan 8.190 nan 0.000 0.451 71 K N 0.181 120.429 120.400 -0.253 0.000 2.147 71 K HA -0.116 4.205 4.320 0.001 0.000 0.205 71 K C 1.284 177.832 176.600 -0.088 0.000 1.049 71 K CA 1.653 57.853 56.287 -0.145 0.000 0.936 71 K CB -0.062 32.369 32.500 -0.115 0.000 0.722 71 K HN 0.451 nan 8.250 nan 0.000 0.446 72 S N 0.865 116.522 115.700 -0.073 0.000 2.526 72 S HA 0.171 4.641 4.470 0.001 0.000 0.245 72 S C 0.766 175.353 174.600 -0.022 0.000 1.103 72 S CA -0.379 57.796 58.200 -0.043 0.000 1.095 72 S CB 0.144 63.321 63.200 -0.038 0.000 0.826 72 S HN 0.302 nan 8.310 nan 0.000 0.468 73 I N 1.538 122.094 120.570 -0.023 0.000 2.502 73 I HA -0.232 3.938 4.170 0.001 0.000 0.258 73 I C 1.021 177.141 176.117 0.006 0.000 1.172 73 I CA 1.376 62.690 61.300 0.023 0.000 1.430 73 I CB 0.165 38.132 38.000 -0.054 0.000 1.086 73 I HN 0.233 nan 8.210 nan 0.000 0.440 74 D N 0.096 120.485 120.400 -0.019 0.000 2.323 74 D HA -0.049 4.591 4.640 0.001 0.000 0.209 74 D C 0.236 176.522 176.300 -0.024 0.000 0.973 74 D CA 0.803 54.789 54.000 -0.022 0.000 0.874 74 D CB 0.106 40.890 40.800 -0.026 0.000 0.930 74 D HN 0.350 nan 8.370 nan 0.000 0.521 75 D N -0.103 120.282 120.400 -0.026 0.000 2.846 75 D HA 0.140 4.781 4.640 0.001 0.000 0.279 75 D C 1.115 177.390 176.300 -0.041 0.000 1.222 75 D CA -0.252 53.728 54.000 -0.033 0.000 0.769 75 D CB -0.117 40.664 40.800 -0.030 0.000 1.299 75 D HN -0.123 nan 8.370 nan 0.000 0.537 76 I N 0.278 120.819 120.570 -0.049 0.000 2.286 76 I HA -0.069 4.101 4.170 0.001 0.000 0.248 76 I C 2.449 178.514 176.117 -0.087 0.000 1.115 76 I CA 1.319 62.575 61.300 -0.072 0.000 1.392 76 I CB -0.026 37.906 38.000 -0.114 0.000 1.065 76 I HN 0.387 nan 8.210 nan 0.000 0.418 77 G N 0.835 109.585 108.800 -0.084 0.000 2.446 77 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 77 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 77 G C 1.718 176.578 174.900 -0.066 0.000 1.168 77 G CA 0.928 45.977 45.100 -0.085 0.000 0.771 77 G HN 0.492 nan 8.290 nan 0.000 0.551 78 G N 1.043 109.813 108.800 -0.050 0.000 2.421 78 G HA2 0.061 4.022 3.960 0.001 0.000 0.216 78 G HA3 0.061 4.022 3.960 0.001 0.000 0.216 78 G C 2.095 176.974 174.900 -0.034 0.000 1.171 78 G CA 1.584 46.662 45.100 -0.037 0.000 0.775 78 G HN 0.661 nan 8.290 nan 0.000 0.543 79 A N 0.617 123.414 122.820 -0.039 0.000 1.883 79 A HA 0.075 4.396 4.320 0.001 0.000 0.217 79 A C 2.168 179.731 177.584 -0.035 0.000 1.186 79 A CA 1.267 53.283 52.037 -0.035 0.000 0.624 79 A CB -0.392 18.584 19.000 -0.041 0.000 0.822 79 A HN 0.359 nan 8.150 nan 0.000 0.444 80 L N -0.229 120.961 121.223 -0.054 0.000 2.653 80 L HA 0.084 4.425 4.340 0.001 0.000 0.232 80 L C 2.220 179.058 176.870 -0.054 0.000 1.169 80 L CA 0.407 55.213 54.840 -0.057 0.000 0.951 80 L CB -0.240 41.761 42.059 -0.097 0.000 1.181 80 L HN 0.458 nan 8.230 nan 0.000 0.460 81 S N 1.275 116.949 115.700 -0.044 0.000 2.369 81 S HA -0.258 4.213 4.470 0.001 0.000 0.225 81 S C 2.014 176.604 174.600 -0.017 0.000 1.043 81 S CA 1.833 60.010 58.200 -0.038 0.000 1.074 81 S CB 0.067 63.255 63.200 -0.021 0.000 0.962 81 S HN 0.448 nan 8.310 nan 0.000 0.433 82 K N 0.446 120.852 120.400 0.009 0.000 2.113 82 K HA -0.073 4.248 4.320 0.001 0.000 0.208 82 K C 2.148 178.781 176.600 0.055 0.000 1.047 82 K CA 1.583 57.892 56.287 0.035 0.000 0.928 82 K CB -0.381 32.144 32.500 0.043 0.000 0.716 82 K HN 0.414 nan 8.250 nan 0.000 0.446 83 L N 0.873 122.133 121.223 0.062 0.000 2.156 83 L HA -0.142 4.199 4.340 0.001 0.000 0.208 83 L C 2.603 179.570 176.870 0.161 0.000 1.095 83 L CA 1.168 56.101 54.840 0.155 0.000 0.770 83 L CB -0.547 41.585 42.059 0.121 0.000 0.914 83 L HN 0.270 nan 8.230 nan 0.000 0.439 84 S N -0.631 115.050 115.700 -0.031 0.000 2.402 84 S HA -0.161 4.309 4.470 0.001 0.000 0.229 84 S C 1.655 176.126 174.600 -0.215 0.000 1.021 84 S CA 0.857 58.962 58.200 -0.159 0.000 0.974 84 S CB -0.284 62.779 63.200 -0.230 0.000 0.800 84 S HN 0.475 nan 8.310 nan 0.000 0.484 85 E N 1.024 121.136 120.200 -0.147 0.000 2.072 85 E HA -0.038 4.313 4.350 0.001 0.000 0.191 85 E C 2.067 178.625 176.600 -0.070 0.000 0.985 85 E CA 1.049 57.336 56.400 -0.188 0.000 0.801 85 E CB -0.343 29.406 29.700 0.082 0.000 0.750 85 E HN 0.427 nan 8.360 nan 0.000 0.452 86 L N 0.857 122.097 121.223 0.029 0.000 2.017 86 L HA -0.181 4.159 4.340 0.001 0.000 0.208 86 L C 1.950 178.790 176.870 -0.051 0.000 1.073 86 L CA 2.027 56.874 54.840 0.013 0.000 0.745 86 L CB -0.416 41.642 42.059 -0.003 0.000 0.894 86 L HN 0.073 nan 8.230 nan 0.000 0.432 87 H N -0.922 118.127 119.070 -0.035 0.000 2.457 87 H HA 0.119 4.675 4.556 0.001 0.000 0.294 87 H C 1.980 177.277 175.328 -0.052 0.000 1.064 87 H CA 1.213 57.266 56.048 0.008 0.000 1.330 87 H CB -0.158 29.682 29.762 0.129 0.000 1.395 87 H HN 0.522 nan 8.280 nan 0.000 0.541 88 A N -0.339 122.380 122.820 -0.169 0.000 1.887 88 A HA 0.001 4.322 4.320 0.001 0.000 0.210 88 A C 1.470 178.998 177.584 -0.093 0.000 1.221 88 A CA 0.471 52.269 52.037 -0.397 0.000 0.635 88 A CB -0.399 18.012 19.000 -0.981 0.000 0.881 88 A HN 0.265 nan 8.150 nan 0.000 0.456 89 Y N 0.112 120.405 120.300 -0.012 0.000 2.243 89 Y HA 0.090 4.639 4.550 -0.000 0.000 0.293 89 Y C 2.108 178.029 175.900 0.034 0.000 1.124 89 Y CA 0.725 58.839 58.100 0.023 0.000 1.159 89 Y CB -0.458 38.003 38.460 0.001 0.000 1.008 89 Y HN 0.190 nan 8.280 nan 0.000 0.527 90 I N -1.182 119.490 120.570 0.170 0.000 2.512 90 I HA -0.139 4.032 4.170 0.001 0.000 0.247 90 I C 1.756 177.907 176.117 0.057 0.000 1.094 90 I CA 0.815 62.168 61.300 0.089 0.000 1.427 90 I CB -0.283 37.745 38.000 0.047 0.000 1.149 90 I HN 0.047 nan 8.210 nan 0.000 0.438 91 L N 0.089 121.331 121.223 0.031 0.000 2.270 91 L HA 0.112 4.452 4.340 0.001 0.000 0.210 91 L C 0.556 177.529 176.870 0.172 0.000 1.104 91 L CA 0.214 55.079 54.840 0.042 0.000 0.804 91 L CB -0.296 41.710 42.059 -0.089 0.000 0.937 91 L HN 0.178 nan 8.230 nan 0.000 0.450 92 R N -0.063 120.564 120.500 0.211 0.000 3.322 92 R HA -0.141 4.199 4.340 0.001 0.000 0.253 92 R C -0.417 176.116 176.300 0.389 0.000 0.987 92 R CA -0.134 56.169 56.100 0.339 0.000 0.666 92 R CB -2.395 28.055 30.300 0.251 0.000 1.072 92 R HN 0.085 nan 8.270 nan 0.000 0.447 93 V N 1.357 121.473 119.914 0.337 0.000 2.585 93 V HA -0.028 4.092 4.120 0.001 0.000 0.296 93 V C 1.167 177.444 176.094 0.305 0.000 1.035 93 V CA -0.040 62.330 62.300 0.116 0.000 1.084 93 V CB 1.051 32.784 31.823 -0.150 0.000 0.953 93 V HN 0.199 nan 8.190 nan 0.000 0.483 94 D N 6.988 127.518 120.400 0.218 0.000 2.450 94 D HA 0.051 4.692 4.640 0.001 0.000 0.247 94 D C -1.457 174.983 176.300 0.232 0.000 1.162 94 D CA -1.469 52.629 54.000 0.164 0.000 0.879 94 D CB 1.792 42.685 40.800 0.155 0.000 1.163 94 D HN 0.251 nan 8.370 nan 0.000 0.472 95 P HA -0.203 nan 4.420 nan 0.000 0.217 95 P C 1.554 179.021 177.300 0.279 0.000 1.151 95 P CA 0.508 63.809 63.100 0.334 0.000 0.849 95 P CB 0.230 32.025 31.700 0.159 0.000 0.787 96 V N -0.288 119.712 119.914 0.144 0.000 2.568 96 V HA -0.298 3.823 4.120 0.001 0.000 0.253 96 V C 1.655 177.781 176.094 0.054 0.000 1.072 96 V CA 2.192 64.543 62.300 0.085 0.000 1.084 96 V CB -1.266 30.586 31.823 0.049 0.000 0.676 96 V HN 0.143 nan 8.190 nan 0.000 0.469 97 N N -0.614 118.102 118.700 0.026 0.000 2.244 97 N HA -0.123 4.618 4.740 0.001 0.000 0.183 97 N C 1.614 177.002 175.510 -0.203 0.000 1.016 97 N CA 1.535 54.509 53.050 -0.126 0.000 0.866 97 N CB -0.271 38.072 38.487 -0.240 0.000 0.980 97 N HN 0.536 nan 8.380 nan 0.000 0.430 98 F N 1.532 121.457 119.950 -0.042 0.000 2.171 98 F HA -0.060 4.468 4.527 0.001 0.000 0.300 98 F C 2.145 177.927 175.800 -0.031 0.000 1.090 98 F CA 0.834 58.806 58.000 -0.047 0.000 1.293 98 F CB -0.045 38.919 39.000 -0.059 0.000 1.013 98 F HN -0.096 nan 8.300 nan 0.000 0.486 99 K N 0.481 120.963 120.400 0.136 0.000 2.097 99 K HA -0.061 4.259 4.320 0.001 0.000 0.205 99 K C 2.146 178.762 176.600 0.026 0.000 1.050 99 K CA 1.036 57.371 56.287 0.079 0.000 0.938 99 K CB -0.925 31.606 32.500 0.051 0.000 0.718 99 K HN 0.348 nan 8.250 nan 0.000 0.442 100 L N 0.701 121.882 121.223 -0.071 0.000 2.056 100 L HA -0.092 4.249 4.340 0.001 0.000 0.207 100 L C 2.581 179.401 176.870 -0.082 0.000 1.078 100 L CA 0.754 55.477 54.840 -0.195 0.000 0.749 100 L CB -0.498 41.309 42.059 -0.420 0.000 0.901 100 L HN 0.088 nan 8.230 nan 0.000 0.433 101 L N -0.847 120.328 121.223 -0.080 0.000 2.093 101 L HA -0.171 4.169 4.340 0.001 0.000 0.208 101 L C 2.656 179.535 176.870 0.014 0.000 1.085 101 L CA 1.113 55.916 54.840 -0.062 0.000 0.755 101 L CB -0.034 41.962 42.059 -0.106 0.000 0.904 101 L HN 0.157 nan 8.230 nan 0.000 0.435 102 S N -1.059 114.682 115.700 0.069 0.000 2.368 102 S HA -0.276 4.194 4.470 0.001 0.000 0.225 102 S C 1.820 176.507 174.600 0.144 0.000 1.030 102 S CA 1.498 59.775 58.200 0.127 0.000 0.999 102 S CB -0.507 62.786 63.200 0.155 0.000 0.844 102 S HN 0.685 nan 8.310 nan 0.000 0.459 103 H N 0.642 119.742 119.070 0.050 0.000 2.319 103 H HA -0.068 4.488 4.556 0.001 0.000 0.299 103 H C 2.129 177.470 175.328 0.021 0.000 1.092 103 H CA 1.792 57.874 56.048 0.056 0.000 1.302 103 H CB -0.787 29.002 29.762 0.044 0.000 1.373 103 H HN 0.360 nan 8.280 nan 0.000 0.497 104 C N -0.019 119.237 119.300 -0.073 0.000 2.422 104 C HA -0.056 4.405 4.460 0.001 0.000 0.279 104 C C 2.811 177.700 174.990 -0.169 0.000 1.305 104 C CA 0.840 59.768 59.018 -0.151 0.000 1.757 104 C CB -1.209 26.498 27.740 -0.055 0.000 1.962 104 C HN 0.639 nan 8.230 nan 0.000 0.499 105 L N 0.421 121.585 121.223 -0.099 0.000 2.072 105 L HA 0.009 4.349 4.340 0.001 0.000 0.205 105 L C 2.251 179.021 176.870 -0.166 0.000 1.079 105 L CA 1.749 56.533 54.840 -0.093 0.000 0.752 105 L CB -0.758 41.306 42.059 0.008 0.000 0.906 105 L HN 0.275 nan 8.230 nan 0.000 0.436 106 L N -1.549 119.594 121.223 -0.134 0.000 2.083 106 L HA -0.209 4.131 4.340 0.001 0.000 0.209 106 L C 2.421 178.993 176.870 -0.497 0.000 1.083 106 L CA 0.990 55.704 54.840 -0.211 0.000 0.752 106 L CB -0.601 41.463 42.059 0.008 0.000 0.899 106 L HN 0.143 nan 8.230 nan 0.000 0.433 107 V N -0.682 118.971 119.914 -0.435 0.000 2.307 107 V HA -0.275 3.846 4.120 0.001 0.000 0.245 107 V C 2.542 178.391 176.094 -0.408 0.000 1.045 107 V CA 2.331 64.369 62.300 -0.436 0.000 1.024 107 V CB -0.697 30.896 31.823 -0.382 0.000 0.651 107 V HN 0.463 nan 8.190 nan 0.000 0.449 108 T N 0.445 114.800 114.554 -0.333 0.000 2.720 108 T HA -0.181 4.169 4.350 0.001 0.000 0.268 108 T C 1.861 176.334 174.700 -0.378 0.000 1.037 108 T CA 1.508 63.427 62.100 -0.301 0.000 1.144 108 T CB -0.319 68.415 68.868 -0.223 0.000 0.864 108 T HN 0.141 nan 8.240 nan 0.000 0.444 109 L N 1.108 122.077 121.223 -0.422 0.000 2.017 109 L HA 0.070 4.410 4.340 0.001 0.000 0.208 109 L C 2.830 179.358 176.870 -0.569 0.000 1.073 109 L CA 1.695 56.291 54.840 -0.406 0.000 0.745 109 L CB -1.362 40.440 42.059 -0.428 0.000 0.894 109 L HN 0.241 nan 8.230 nan 0.000 0.432 110 A N -0.864 121.327 122.820 -1.048 0.000 1.940 110 A HA -0.153 4.168 4.320 0.001 0.000 0.219 110 A C 2.414 179.753 177.584 -0.409 0.000 1.176 110 A CA 1.863 53.322 52.037 -0.964 0.000 0.631 110 A CB -0.847 17.507 19.000 -1.076 0.000 0.814 110 A HN 0.402 nan 8.150 nan 0.000 0.446 111 A N -0.839 121.747 122.820 -0.389 0.000 2.016 111 A HA 0.010 4.331 4.320 0.001 0.000 0.217 111 A C 2.168 179.563 177.584 -0.315 0.000 1.162 111 A CA 1.508 53.377 52.037 -0.281 0.000 0.662 111 A CB -0.297 18.552 19.000 -0.251 0.000 0.812 111 A HN 0.542 nan 8.150 nan 0.000 0.450 112 R N -1.948 118.273 120.500 -0.465 0.000 2.156 112 R HA 0.171 4.511 4.340 0.001 0.000 0.207 112 R C -0.549 175.231 176.300 -0.867 0.000 1.040 112 R CA 0.641 56.302 56.100 -0.731 0.000 1.013 112 R CB 0.045 29.725 30.300 -1.034 0.000 0.931 112 R HN 0.391 nan 8.270 nan 0.000 0.465 113 F N 1.032 120.907 119.950 -0.125 0.000 2.564 113 F HA 0.392 4.919 4.527 0.001 0.000 0.329 113 F C -1.745 174.054 175.800 -0.001 0.000 1.458 113 F CA -2.103 55.861 58.000 -0.059 0.000 1.117 113 F CB 1.788 40.755 39.000 -0.054 0.000 1.383 113 F HN -0.046 nan 8.300 nan 0.000 0.571 114 P HA -0.286 nan 4.420 nan 0.000 0.216 114 P C 1.590 178.975 177.300 0.141 0.000 1.153 114 P CA 1.958 65.116 63.100 0.098 0.000 0.858 114 P CB 0.343 32.059 31.700 0.028 0.000 0.789 115 A N 0.554 123.448 122.820 0.123 0.000 1.902 115 A HA -0.174 4.147 4.320 0.001 0.000 0.217 115 A C 2.039 179.694 177.584 0.118 0.000 1.181 115 A CA 1.936 54.035 52.037 0.103 0.000 0.623 115 A CB -1.131 17.918 19.000 0.081 0.000 0.818 115 A HN 0.122 nan 8.150 nan 0.000 0.443 116 D N -1.573 118.920 120.400 0.155 0.000 2.234 116 D HA -0.012 4.629 4.640 0.001 0.000 0.205 116 D C 0.098 176.505 176.300 0.179 0.000 0.962 116 D CA 0.421 54.502 54.000 0.136 0.000 0.855 116 D CB -0.142 40.715 40.800 0.094 0.000 0.951 116 D HN 0.387 nan 8.370 nan 0.000 0.500 117 F N 3.041 123.034 119.950 0.073 0.000 2.659 117 F HA 0.058 4.586 4.527 0.001 0.000 0.360 117 F C 1.046 176.893 175.800 0.078 0.000 1.218 117 F CA -0.441 57.597 58.000 0.064 0.000 1.317 117 F CB -0.525 38.483 39.000 0.013 0.000 1.697 117 F HN -0.258 nan 8.300 nan 0.000 0.637 118 T N -0.822 113.683 114.554 -0.082 0.000 2.770 118 T HA 0.508 4.858 4.350 0.001 0.000 0.281 118 T C 1.549 176.163 174.700 -0.143 0.000 0.981 118 T CA -0.253 61.814 62.100 -0.056 0.000 0.955 118 T CB 1.225 70.085 68.868 -0.014 0.000 1.060 118 T HN 0.312 nan 8.240 nan 0.000 0.531 119 A N 0.221 123.014 122.820 -0.045 0.000 1.883 119 A HA -0.089 4.231 4.320 0.001 0.000 0.217 119 A C 2.301 179.849 177.584 -0.060 0.000 1.186 119 A CA 1.896 53.916 52.037 -0.028 0.000 0.624 119 A CB -1.264 17.734 19.000 -0.003 0.000 0.822 119 A HN 0.977 nan 8.150 nan 0.000 0.444 120 E N -0.401 119.772 120.200 -0.046 0.000 2.058 120 E HA -0.165 4.186 4.350 0.001 0.000 0.194 120 E C 2.339 178.923 176.600 -0.027 0.000 0.997 120 E CA 1.069 57.447 56.400 -0.035 0.000 0.801 120 E CB -0.317 29.370 29.700 -0.021 0.000 0.746 120 E HN 0.626 nan 8.360 nan 0.000 0.450 121 A N 0.790 123.585 122.820 -0.042 0.000 1.902 121 A HA -0.265 4.056 4.320 0.001 0.000 0.217 121 A C 1.949 179.565 177.584 0.053 0.000 1.181 121 A CA 1.907 53.961 52.037 0.028 0.000 0.623 121 A CB -0.904 18.091 19.000 -0.008 0.000 0.818 121 A HN 0.435 nan 8.150 nan 0.000 0.443 122 H N -0.610 118.212 119.070 -0.414 0.000 2.290 122 H HA -0.089 4.467 4.556 0.001 0.000 0.298 122 H C 2.319 177.649 175.328 0.003 0.000 1.087 122 H CA 1.227 57.034 56.048 -0.402 0.000 1.291 122 H CB -0.039 29.418 29.762 -0.509 0.000 1.369 122 H HN 0.458 nan 8.280 nan 0.000 0.492 123 A N 1.031 123.844 122.820 -0.012 0.000 1.902 123 A HA -0.139 4.181 4.320 0.001 0.000 0.217 123 A C 2.579 180.187 177.584 0.040 0.000 1.181 123 A CA 1.585 53.595 52.037 -0.045 0.000 0.623 123 A CB -1.091 17.866 19.000 -0.071 0.000 0.818 123 A HN 0.631 nan 8.150 nan 0.000 0.443 124 A N -1.689 121.155 122.820 0.041 0.000 1.898 124 A HA -0.127 4.194 4.320 0.001 0.000 0.216 124 A C 1.963 179.534 177.584 -0.021 0.000 1.181 124 A CA 1.358 53.382 52.037 -0.023 0.000 0.620 124 A CB -0.804 18.143 19.000 -0.089 0.000 0.819 124 A HN 0.729 nan 8.150 nan 0.000 0.442 125 W N -0.191 121.197 121.300 0.147 0.000 2.418 125 W HA -0.020 4.640 4.660 0.001 0.000 0.292 125 W C 1.951 178.641 176.519 0.285 0.000 1.213 125 W CA 1.289 58.788 57.345 0.257 0.000 1.283 125 W CB -0.253 29.388 29.460 0.302 0.000 1.119 125 W HN 0.541 nan 8.180 nan 0.000 0.542 126 D N 0.053 120.713 120.400 0.434 0.000 2.117 126 D HA -0.219 4.421 4.640 0.001 0.000 0.197 126 D C 2.070 178.482 176.300 0.186 0.000 0.987 126 D CA 1.554 55.744 54.000 0.317 0.000 0.829 126 D CB -0.049 40.895 40.800 0.239 0.000 0.961 126 D HN -0.051 nan 8.370 nan 0.000 0.460 127 K N -0.955 119.524 120.400 0.131 0.000 2.057 127 K HA -0.165 4.156 4.320 0.001 0.000 0.207 127 K C 2.022 178.667 176.600 0.074 0.000 1.049 127 K CA 0.988 57.316 56.287 0.069 0.000 0.931 127 K CB -0.334 32.187 32.500 0.035 0.000 0.714 127 K HN 0.175 nan 8.250 nan 0.000 0.440 128 F N 1.721 121.627 119.950 -0.074 0.000 2.102 128 F HA -0.143 4.385 4.527 0.002 0.000 0.298 128 F C 1.632 177.413 175.800 -0.032 0.000 1.105 128 F CA 1.390 59.313 58.000 -0.129 0.000 1.239 128 F CB -0.231 38.570 39.000 -0.332 0.000 0.991 128 F HN -0.038 nan 8.300 nan 0.000 0.474 129 L N -0.727 120.511 121.223 0.024 0.000 2.201 129 L HA -0.184 4.156 4.340 0.001 0.000 0.212 129 L C 2.433 179.256 176.870 -0.077 0.000 1.105 129 L CA 1.126 55.944 54.840 -0.036 0.000 0.775 129 L CB -0.886 41.300 42.059 0.211 0.000 0.913 129 L HN 0.090 nan 8.230 nan 0.000 0.440 130 S N -0.480 115.200 115.700 -0.033 0.000 2.383 130 S HA -0.112 4.359 4.470 0.001 0.000 0.227 130 S C 2.031 176.561 174.600 -0.117 0.000 1.026 130 S CA 0.971 59.145 58.200 -0.042 0.000 0.981 130 S CB -0.048 63.147 63.200 -0.008 0.000 0.818 130 S HN 0.175 nan 8.310 nan 0.000 0.472 131 V N 1.216 121.027 119.914 -0.173 0.000 2.379 131 V HA -0.086 4.035 4.120 0.001 0.000 0.245 131 V C 2.277 178.204 176.094 -0.278 0.000 1.044 131 V CA 1.167 63.344 62.300 -0.206 0.000 1.036 131 V CB -0.674 31.030 31.823 -0.200 0.000 0.664 131 V HN 0.320 nan 8.190 nan 0.000 0.453 132 V N -0.091 119.586 119.914 -0.394 0.000 2.343 132 V HA -0.242 3.879 4.120 0.001 0.000 0.247 132 V C 2.572 178.499 176.094 -0.279 0.000 1.051 132 V CA 2.394 64.471 62.300 -0.371 0.000 1.036 132 V CB -0.589 30.973 31.823 -0.435 0.000 0.654 132 V HN 0.547 nan 8.190 nan 0.000 0.451 133 S N -0.753 114.816 115.700 -0.219 0.000 2.383 133 S HA -0.179 4.291 4.470 0.001 0.000 0.227 133 S C 2.232 176.602 174.600 -0.382 0.000 1.026 133 S CA 1.603 59.648 58.200 -0.257 0.000 0.981 133 S CB -0.285 62.882 63.200 -0.056 0.000 0.818 133 S HN 0.576 nan 8.310 nan 0.000 0.472 134 S N 0.859 116.407 115.700 -0.253 0.000 2.368 134 S HA -0.078 4.393 4.470 0.001 0.000 0.225 134 S C 1.913 176.356 174.600 -0.262 0.000 1.030 134 S CA 1.147 59.215 58.200 -0.220 0.000 0.999 134 S CB -0.338 62.772 63.200 -0.151 0.000 0.844 134 S HN 0.307 nan 8.310 nan 0.000 0.459 135 V N 2.028 121.784 119.914 -0.263 0.000 2.407 135 V HA -0.110 4.010 4.120 0.001 0.000 0.248 135 V C 2.198 178.097 176.094 -0.326 0.000 1.055 135 V CA 1.566 63.715 62.300 -0.251 0.000 1.049 135 V CB -0.587 31.105 31.823 -0.218 0.000 0.662 135 V HN 0.487 nan 8.190 nan 0.000 0.455 136 L N 0.481 121.437 121.223 -0.445 0.000 2.376 136 L HA -0.062 4.278 4.340 0.001 0.000 0.219 136 L C 2.100 178.553 176.870 -0.695 0.000 1.133 136 L CA 1.671 56.164 54.840 -0.578 0.000 0.816 136 L CB -0.613 40.993 42.059 -0.754 0.000 0.933 136 L HN 0.583 nan 8.230 nan 0.000 0.449 137 T N -4.952 109.220 114.554 -0.635 0.000 3.044 137 T HA 0.021 4.372 4.350 0.001 0.000 0.260 137 T C 1.379 175.856 174.700 -0.371 0.000 1.019 137 T CA -0.034 61.752 62.100 -0.523 0.000 0.921 137 T CB 0.132 68.823 68.868 -0.295 0.000 1.053 137 T HN 0.439 nan 8.240 nan 0.000 0.533 138 E N 1.612 121.616 120.200 -0.326 0.000 2.209 138 E HA -0.208 4.142 4.350 0.001 0.000 0.196 138 E C 1.559 178.027 176.600 -0.219 0.000 0.993 138 E CA 0.908 57.178 56.400 -0.217 0.000 0.819 138 E CB -0.280 29.308 29.700 -0.186 0.000 0.745 138 E HN 0.209 nan 8.360 nan 0.000 0.477 139 K N 0.237 120.408 120.400 -0.381 0.000 2.515 139 K HA -0.043 4.277 4.320 0.001 0.000 0.196 139 K C 0.818 177.280 176.600 -0.230 0.000 1.038 139 K CA 0.835 56.886 56.287 -0.392 0.000 0.967 139 K CB -0.294 31.753 32.500 -0.755 0.000 0.780 139 K HN 0.474 nan 8.250 nan 0.000 0.483 140 Y N -0.571 119.670 120.300 -0.098 0.000 2.466 140 Y HA 0.170 4.719 4.550 -0.000 0.000 0.272 140 Y C 0.594 176.477 175.900 -0.028 0.000 1.169 140 Y CA -0.569 57.505 58.100 -0.043 0.000 1.285 140 Y CB 0.529 38.964 38.460 -0.042 0.000 1.078 140 Y HN -0.147 nan 8.280 nan 0.000 0.523 141 R N 0.000 120.552 120.500 0.087 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.129 56.100 0.048 0.000 0.921 141 R CB 0.000 30.313 30.300 0.021 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535