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 3lh2_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TXXXXLGKPI GAFAHWGQGT LVTVSSLEHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.999 176.094 -0.159 0.000 1.182 2 V CA 0.000 62.145 62.300 -0.259 0.000 1.235 2 V CB 0.000 31.447 31.823 -0.626 0.000 1.184 3 Q N 4.294 124.040 119.800 -0.089 0.000 2.375 3 Q HA 0.828 5.169 4.340 0.000 0.000 0.271 3 Q C -0.935 175.048 176.000 -0.029 0.000 1.074 3 Q CA -0.663 55.125 55.803 -0.026 0.000 0.808 3 Q CB 3.195 31.931 28.738 -0.003 0.000 1.327 3 Q HN 0.690 nan 8.270 nan 0.000 0.441 4 L N 1.076 122.297 121.223 -0.003 0.000 2.333 4 L HA 0.782 5.122 4.340 0.000 0.000 0.280 4 L C -0.739 176.137 176.870 0.010 0.000 1.004 4 L CA -0.948 53.881 54.840 -0.018 0.000 0.820 4 L CB 1.998 44.027 42.059 -0.051 0.000 1.247 4 L HN 0.377 nan 8.230 nan 0.000 0.416 5 V N 3.355 123.269 119.914 0.001 0.000 2.407 5 V HA 0.348 4.468 4.120 0.000 0.000 0.291 5 V C -0.148 175.963 176.094 0.028 0.000 1.018 5 V CA -0.583 61.730 62.300 0.022 0.000 0.842 5 V CB 1.691 33.523 31.823 0.015 0.000 0.996 5 V HN 0.760 nan 8.190 nan 0.000 0.426 6 Q N 1.784 121.619 119.800 0.059 0.000 2.199 6 Q HA 0.537 4.877 4.340 0.000 0.000 0.232 6 Q C 0.451 176.499 176.000 0.080 0.000 0.969 6 Q CA -0.493 55.365 55.803 0.091 0.000 0.925 6 Q CB 1.619 30.442 28.738 0.141 0.000 1.198 6 Q HN 0.850 nan 8.270 nan 0.000 0.494 7 S N -0.429 115.327 115.700 0.093 0.000 2.600 7 S HA 0.405 4.875 4.470 0.000 0.000 0.265 7 S C 0.450 175.084 174.600 0.056 0.000 1.325 7 S CA -0.390 57.851 58.200 0.068 0.000 1.002 7 S CB 0.691 63.934 63.200 0.071 0.000 0.921 7 S HN 0.681 nan 8.310 nan 0.000 0.554 8 G N 0.046 108.870 108.800 0.039 0.000 2.651 8 G HA2 0.528 4.488 3.960 0.000 0.000 0.260 8 G HA3 0.528 4.488 3.960 0.000 0.000 0.260 8 G C 0.327 175.240 174.900 0.022 0.000 1.216 8 G CA -0.530 44.588 45.100 0.031 0.000 0.913 8 G HN 1.310 nan 8.290 nan 0.000 0.535 9 A N -0.361 122.469 122.820 0.017 0.000 2.547 9 A HA 0.431 4.751 4.320 0.000 0.000 0.233 9 A C 0.298 177.882 177.584 0.000 0.000 1.067 9 A CA 0.687 52.728 52.037 0.008 0.000 0.763 9 A CB 0.242 19.244 19.000 0.004 0.000 1.007 9 A HN 0.651 nan 8.150 nan 0.000 0.506 10 E N -0.049 120.146 120.200 -0.008 0.000 2.275 10 E HA 0.564 4.914 4.350 0.000 0.000 0.270 10 E C -1.641 174.951 176.600 -0.013 0.000 0.882 10 E CA -0.362 56.030 56.400 -0.013 0.000 0.758 10 E CB 2.076 31.756 29.700 -0.032 0.000 1.195 10 E HN 0.384 nan 8.360 nan 0.000 0.419 11 V N 4.971 124.892 119.914 0.011 0.000 2.407 11 V HA 0.540 4.660 4.120 0.000 0.000 0.291 11 V C -0.416 175.773 176.094 0.159 0.000 1.018 11 V CA -0.796 61.526 62.300 0.036 0.000 0.842 11 V CB 1.400 33.225 31.823 0.003 0.000 0.996 11 V HN 0.501 nan 8.190 nan 0.000 0.426 12 K N 3.678 124.172 120.400 0.157 0.000 2.435 12 K HA 0.636 4.956 4.320 0.000 0.000 0.251 12 K C -0.643 176.066 176.600 0.182 0.000 0.954 12 K CA -0.920 55.438 56.287 0.117 0.000 0.820 12 K CB 3.080 35.592 32.500 0.020 0.000 1.292 12 K HN 0.516 nan 8.250 nan 0.000 0.436 13 R N 1.402 121.903 120.500 0.002 0.000 2.459 13 R HA 0.307 4.647 4.340 0.000 0.000 0.281 13 R C -2.222 174.090 176.300 0.020 0.000 1.050 13 R CA -1.814 54.286 56.100 0.000 0.000 1.055 13 R CB 0.271 30.471 30.300 -0.168 0.000 1.045 13 R HN 0.258 nan 8.270 nan 0.000 0.495 14 P HA -0.047 nan 4.420 nan 0.000 0.265 14 P C 0.043 177.344 177.300 0.002 0.000 1.187 14 P CA 0.643 63.759 63.100 0.027 0.000 0.766 14 P CB 0.443 32.165 31.700 0.036 0.000 0.820 15 G N 1.069 109.867 108.800 -0.003 0.000 2.324 15 G HA2 -0.029 3.931 3.960 0.000 0.000 0.292 15 G HA3 -0.029 3.931 3.960 0.000 0.000 0.292 15 G C 0.106 174.990 174.900 -0.027 0.000 1.079 15 G CA 0.303 45.394 45.100 -0.015 0.000 1.026 15 G HN 0.861 nan 8.290 nan 0.000 0.506 16 S N -1.925 113.755 115.700 -0.033 0.000 2.819 16 S HA 0.901 5.371 4.470 0.000 0.000 0.299 16 S C -0.300 174.267 174.600 -0.055 0.000 1.192 16 S CA 0.209 58.381 58.200 -0.046 0.000 0.847 16 S CB 2.080 65.249 63.200 -0.052 0.000 1.224 16 S HN 1.035 nan 8.310 nan 0.000 0.537 17 S N -0.342 115.318 115.700 -0.066 0.000 2.568 17 S HA 0.859 5.329 4.470 0.000 0.000 0.293 17 S C -1.351 173.191 174.600 -0.096 0.000 1.089 17 S CA -0.568 57.581 58.200 -0.085 0.000 0.945 17 S CB 1.604 64.752 63.200 -0.086 0.000 1.077 17 S HN 1.261 nan 8.310 nan 0.000 0.485 18 V N 1.781 121.617 119.914 -0.131 0.000 2.925 18 V HA 0.791 4.911 4.120 0.000 0.000 0.311 18 V C -1.355 174.629 176.094 -0.182 0.000 1.104 18 V CA -0.119 62.094 62.300 -0.145 0.000 0.954 18 V CB 2.331 34.053 31.823 -0.167 0.000 1.022 18 V HN 0.887 nan 8.190 nan 0.000 0.427 19 T N 5.473 119.939 114.554 -0.147 0.000 2.847 19 T HA 0.584 4.934 4.350 0.000 0.000 0.291 19 T C -0.766 173.878 174.700 -0.092 0.000 0.998 19 T CA -0.297 61.721 62.100 -0.136 0.000 0.967 19 T CB 1.362 70.175 68.868 -0.092 0.000 0.954 19 T HN 0.628 nan 8.240 nan 0.000 0.441 20 V N 3.574 123.391 119.914 -0.161 0.000 2.472 20 V HA 0.712 4.832 4.120 0.000 0.000 0.290 20 V C 0.401 176.558 176.094 0.104 0.000 1.037 20 V CA -0.816 61.442 62.300 -0.070 0.000 0.908 20 V CB 1.752 33.457 31.823 -0.196 0.000 0.985 20 V HN 1.010 nan 8.190 nan 0.000 0.454 21 S N 2.784 118.601 115.700 0.194 0.000 2.537 21 S HA 0.616 5.087 4.470 0.000 0.000 0.301 21 S C -0.653 174.038 174.600 0.151 0.000 1.092 21 S CA -0.707 57.569 58.200 0.126 0.000 1.048 21 S CB 1.657 64.914 63.200 0.094 0.000 1.053 21 S HN 0.930 nan 8.310 nan 0.000 0.501 22 c N 4.272 122.889 118.600 0.028 0.000 2.455 22 c HA 0.591 5.161 4.570 0.000 0.000 0.321 22 c C -0.528 173.508 174.090 -0.090 0.000 1.102 22 c CA -0.646 55.666 56.329 -0.027 0.000 1.413 22 c CB 0.010 42.409 42.510 -0.185 0.000 1.952 22 c HN 0.951 nan 8.230 nan 0.000 0.428 23 K N 3.947 124.303 120.400 -0.074 0.000 2.227 23 K HA 0.676 4.996 4.320 0.000 0.000 0.280 23 K C -0.133 176.431 176.600 -0.060 0.000 1.041 23 K CA 0.128 56.359 56.287 -0.094 0.000 0.905 23 K CB 1.571 34.024 32.500 -0.077 0.000 1.068 23 K HN 0.866 nan 8.250 nan 0.000 0.470 24 A N 2.681 125.468 122.820 -0.055 0.000 2.324 24 A HA 0.623 4.944 4.320 0.000 0.000 0.330 24 A C -0.694 176.870 177.584 -0.034 0.000 1.165 24 A CA -0.524 51.513 52.037 0.000 0.000 0.813 24 A CB 0.711 19.812 19.000 0.169 0.000 1.197 24 A HN 0.757 nan 8.150 nan 0.000 0.484 25 S N 0.355 116.034 115.700 -0.034 0.000 2.564 25 S HA 0.879 5.350 4.470 0.000 0.000 0.274 25 S C -0.021 174.551 174.600 -0.046 0.000 1.124 25 S CA -0.254 57.924 58.200 -0.038 0.000 0.869 25 S CB 1.109 64.287 63.200 -0.037 0.000 1.105 25 S HN 2.664 nan 8.310 nan 0.000 0.472 26 G N 0.013 108.790 108.800 -0.038 0.000 2.750 26 G HA2 0.411 4.371 3.960 0.000 0.000 0.686 26 G HA3 0.411 4.371 3.960 0.000 0.000 0.686 26 G C 0.634 175.500 174.900 -0.056 0.000 1.395 26 G CA -0.026 45.045 45.100 -0.048 0.000 0.918 26 G HN 2.641 nan 8.290 nan 0.000 0.594 27 G N -0.426 108.344 108.800 -0.049 0.000 2.698 27 G HA2 0.468 4.428 3.960 0.000 0.000 0.233 27 G HA3 0.468 4.428 3.960 0.000 0.000 0.233 27 G C 0.441 175.364 174.900 0.038 0.000 1.352 27 G CA 0.910 45.982 45.100 -0.046 0.000 0.879 27 G HN 2.862 nan 8.290 nan 0.000 0.567 28 S N -1.492 114.272 115.700 0.106 0.000 2.475 28 S HA 0.785 5.255 4.470 0.000 0.000 0.298 28 S C 0.366 175.126 174.600 0.265 0.000 1.119 28 S CA 0.443 58.761 58.200 0.198 0.000 1.085 28 S CB 1.340 64.681 63.200 0.235 0.000 1.028 28 S HN 1.677 nan 8.310 nan 0.000 0.489 29 F N 2.046 122.041 119.950 0.076 0.000 2.446 29 F HA 0.099 4.626 4.527 0.000 0.000 0.292 29 F C 2.161 177.998 175.800 0.061 0.000 1.096 29 F CA 1.278 59.309 58.000 0.052 0.000 1.438 29 F CB 0.156 39.161 39.000 0.009 0.000 1.107 29 F HN 0.490 nan 8.300 nan 0.000 0.546 30 S N -0.690 115.070 115.700 0.099 0.000 2.414 30 S HA -0.103 4.368 4.470 0.000 0.000 0.227 30 S C 1.724 176.250 174.600 -0.123 0.000 1.022 30 S CA 1.551 59.743 58.200 -0.013 0.000 0.958 30 S CB -0.469 62.773 63.200 0.069 0.000 0.797 30 S HN 0.566 nan 8.310 nan 0.000 0.493 31 T N -1.203 113.258 114.554 -0.155 0.000 3.105 31 T HA 0.323 4.673 4.350 0.000 0.000 0.253 31 T C -0.155 174.216 174.700 -0.547 0.000 1.047 31 T CA -0.228 61.668 62.100 -0.341 0.000 0.944 31 T CB -0.247 68.363 68.868 -0.430 0.000 1.016 31 T HN 0.201 nan 8.240 nan 0.000 0.544 32 Y N 1.171 121.393 120.300 -0.129 0.000 2.446 32 Y HA 0.661 5.211 4.550 0.001 0.000 0.345 32 Y C 0.317 176.120 175.900 -0.161 0.000 0.984 32 Y CA -1.671 56.360 58.100 -0.115 0.000 1.058 32 Y CB 1.555 39.958 38.460 -0.095 0.000 1.220 32 Y HN 0.163 nan 8.280 nan 0.000 0.455 33 A N 3.822 126.675 122.820 0.055 0.000 2.409 33 A HA 0.518 4.838 4.320 0.000 0.000 0.262 33 A C -1.012 176.540 177.584 -0.053 0.000 1.113 33 A CA -0.352 51.682 52.037 -0.005 0.000 0.790 33 A CB 0.082 19.117 19.000 0.059 0.000 1.046 33 A HN 0.807 nan 8.150 nan 0.000 0.496 34 L N 2.885 124.023 121.223 -0.142 0.000 2.325 34 L HA 0.586 4.926 4.340 0.000 0.000 0.281 34 L C -0.137 176.567 176.870 -0.277 0.000 1.004 34 L CA 0.009 54.692 54.840 -0.261 0.000 0.823 34 L CB 1.684 43.555 42.059 -0.313 0.000 1.236 34 L HN 0.686 nan 8.230 nan 0.000 0.415 35 S N 2.850 118.278 115.700 -0.453 0.000 2.664 35 S HA 0.611 5.082 4.470 0.000 0.000 0.304 35 S C -1.633 172.604 174.600 -0.605 0.000 1.099 35 S CA -0.372 57.596 58.200 -0.386 0.000 1.003 35 S CB 1.216 64.208 63.200 -0.346 0.000 1.092 35 S HN 0.556 nan 8.310 nan 0.000 0.525 36 W N 1.002 122.117 121.300 -0.308 0.000 2.587 36 W HA 0.660 5.320 4.660 -0.000 0.000 0.324 36 W C -1.132 175.262 176.519 -0.208 0.000 1.040 36 W CA -0.508 56.702 57.345 -0.224 0.000 1.222 36 W CB 1.312 30.669 29.460 -0.171 0.000 1.381 36 W HN 0.261 nan 8.180 nan 0.000 0.483 37 V N 4.045 124.075 119.914 0.192 0.000 2.656 37 V HA 0.608 4.728 4.120 0.000 0.000 0.307 37 V C -0.131 176.129 176.094 0.276 0.000 1.051 37 V CA -1.286 61.164 62.300 0.250 0.000 0.893 37 V CB 1.712 33.774 31.823 0.399 0.000 0.999 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 3.139 123.698 120.500 0.099 0.000 2.873 38 R HA 0.820 5.160 4.340 0.000 0.000 0.264 38 R C -1.028 175.263 176.300 -0.015 0.000 1.026 38 R CA -0.851 55.158 56.100 -0.152 0.000 1.002 38 R CB 2.181 32.089 30.300 -0.653 0.000 1.174 38 R HN 0.669 nan 8.270 nan 0.000 0.488 39 Q N 1.576 121.309 119.800 -0.111 0.000 2.374 39 Q HA 0.405 4.746 4.340 0.000 0.000 0.250 39 Q C -1.489 174.472 176.000 -0.066 0.000 0.918 39 Q CA -0.515 55.289 55.803 0.002 0.000 0.778 39 Q CB 2.065 30.881 28.738 0.131 0.000 1.328 39 Q HN 0.854 nan 8.270 nan 0.000 0.445 40 A N 4.541 127.339 122.820 -0.036 0.000 2.425 40 A HA 0.479 4.799 4.320 0.000 0.000 0.242 40 A C -2.267 175.317 177.584 0.001 0.000 1.077 40 A CA -0.993 51.032 52.037 -0.021 0.000 0.781 40 A CB -0.195 18.812 19.000 0.012 0.000 1.020 40 A HN 0.561 nan 8.150 nan 0.000 0.494 41 P HA 0.153 nan 4.420 nan 0.000 0.258 41 P C 0.909 178.220 177.300 0.018 0.000 1.172 41 P CA 2.050 65.157 63.100 0.012 0.000 0.762 41 P CB 0.212 31.920 31.700 0.013 0.000 0.764 42 G N 2.472 111.284 108.800 0.021 0.000 2.225 42 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 42 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 42 G C 0.212 175.127 174.900 0.024 0.000 1.024 42 G CA -0.066 45.046 45.100 0.021 0.000 0.784 42 G HN 0.582 nan 8.290 nan 0.000 0.507 43 R N -1.092 119.426 120.500 0.030 0.000 2.987 43 R HA 0.679 5.019 4.340 0.000 0.000 0.248 43 R C 0.726 177.054 176.300 0.047 0.000 1.264 43 R CA -0.487 55.635 56.100 0.037 0.000 1.026 43 R CB 0.695 31.019 30.300 0.039 0.000 1.286 43 R HN 0.281 nan 8.270 nan 0.000 0.483 44 G N 0.445 109.280 108.800 0.059 0.000 2.528 44 G HA2 0.426 4.386 3.960 0.000 0.000 0.289 44 G HA3 0.426 4.386 3.960 0.000 0.000 0.289 44 G C -0.180 174.782 174.900 0.104 0.000 1.192 44 G CA -0.800 44.343 45.100 0.072 0.000 0.921 44 G HN 0.245 nan 8.290 nan 0.000 0.512 45 L N -0.111 121.186 121.223 0.122 0.000 2.426 45 L HA 0.343 4.683 4.340 0.000 0.000 0.271 45 L C 0.445 177.451 176.870 0.227 0.000 1.169 45 L CA 0.178 55.131 54.840 0.188 0.000 0.836 45 L CB 0.870 43.051 42.059 0.203 0.000 1.112 45 L HN 0.563 nan 8.230 nan 0.000 0.465 46 E N 2.284 122.645 120.200 0.269 0.000 2.302 46 E HA 0.126 4.476 4.350 0.000 0.000 0.263 46 E C -1.593 175.225 176.600 0.364 0.000 0.897 46 E CA -0.719 55.867 56.400 0.310 0.000 0.809 46 E CB 1.095 30.960 29.700 0.276 0.000 1.270 46 E HN 0.472 nan 8.360 nan 0.000 0.410 47 W N 7.042 128.492 121.300 0.250 0.000 2.303 47 W HA 0.158 4.818 4.660 -0.000 0.000 0.318 47 W C 0.180 176.833 176.519 0.224 0.000 1.362 47 W CA 0.124 57.614 57.345 0.241 0.000 1.234 47 W CB 0.669 30.289 29.460 0.267 0.000 1.248 47 W HN 0.707 nan 8.180 nan 0.000 0.546 48 M N 4.625 123.876 119.600 -0.583 0.000 2.691 48 M HA 0.357 4.837 4.480 0.000 0.000 0.261 48 M C 1.027 176.756 176.300 -0.951 0.000 1.227 48 M CA 1.050 55.939 55.300 -0.684 0.000 1.197 48 M CB 0.166 32.348 32.600 -0.696 0.000 1.294 48 M HN 0.572 nan 8.290 nan 0.000 0.508 49 G N -0.789 107.171 108.800 -1.400 0.000 2.324 49 G HA2 0.463 4.423 3.960 0.000 0.000 0.293 49 G HA3 0.463 4.423 3.960 0.000 0.000 0.293 49 G C -1.616 173.055 174.900 -0.382 0.000 1.297 49 G CA -0.390 44.068 45.100 -1.070 0.000 0.853 49 G HN 0.396 nan 8.290 nan 0.000 0.535 50 G N -2.243 106.519 108.800 -0.065 0.000 2.645 50 G HA2 0.809 4.769 3.960 0.000 0.000 0.292 50 G HA3 0.809 4.769 3.960 0.000 0.000 0.292 50 G C -1.779 173.119 174.900 -0.004 0.000 1.415 50 G CA 0.117 45.251 45.100 0.057 0.000 0.785 50 G HN 1.819 nan 8.290 nan 0.000 0.483 51 V N 0.031 119.944 119.914 -0.001 0.000 2.760 51 V HA 0.630 4.750 4.120 0.000 0.000 0.309 51 V C -1.048 175.012 176.094 -0.056 0.000 1.077 51 V CA -0.894 61.390 62.300 -0.026 0.000 0.910 51 V CB 1.692 33.522 31.823 0.012 0.000 1.008 51 V HN 0.639 nan 8.190 nan 0.000 0.424 52 I N 9.096 129.635 120.570 -0.052 0.000 2.287 52 I HA 0.330 4.501 4.170 0.000 0.000 0.290 52 I C -1.539 174.529 176.117 -0.082 0.000 1.069 52 I CA -1.715 59.539 61.300 -0.078 0.000 1.237 52 I CB 1.617 39.584 38.000 -0.055 0.000 1.418 52 I HN 0.521 nan 8.210 nan 0.000 0.481 53 P HA -0.233 nan 4.420 nan 0.000 0.215 53 P C 1.824 179.115 177.300 -0.015 0.000 1.157 53 P CA 0.971 64.028 63.100 -0.071 0.000 0.874 53 P CB 0.247 31.837 31.700 -0.184 0.000 0.790 54 L N -1.109 120.088 121.223 -0.042 0.000 2.051 54 L HA -0.166 4.174 4.340 0.000 0.000 0.214 54 L C 1.788 178.654 176.870 -0.006 0.000 1.076 54 L CA 2.016 56.845 54.840 -0.018 0.000 0.758 54 L CB -1.063 40.969 42.059 -0.046 0.000 0.890 54 L HN -0.070 nan 8.230 nan 0.000 0.433 55 L N -1.523 119.691 121.223 -0.015 0.000 2.693 55 L HA 0.182 4.522 4.340 0.000 0.000 0.235 55 L C 0.508 177.381 176.870 0.005 0.000 1.127 55 L CA 0.311 55.147 54.840 -0.006 0.000 0.914 55 L CB -0.287 41.763 42.059 -0.015 0.000 1.193 55 L HN 0.123 nan 8.230 nan 0.000 0.502 56 T N 1.025 115.585 114.554 0.011 0.000 3.852 56 T HA -0.224 4.126 4.350 0.000 0.000 0.361 56 T C 0.197 174.902 174.700 0.010 0.000 0.759 56 T CA 0.762 62.876 62.100 0.023 0.000 1.899 56 T CB -1.855 67.035 68.868 0.037 0.000 1.822 56 T HN 0.225 nan 8.240 nan 0.000 0.778 57 I N 2.228 122.793 120.570 -0.008 0.000 2.312 57 I HA 0.335 4.505 4.170 0.000 0.000 0.290 57 I C 1.063 177.151 176.117 -0.049 0.000 1.008 57 I CA -0.569 60.719 61.300 -0.019 0.000 1.226 57 I CB 1.362 39.353 38.000 -0.015 0.000 1.371 57 I HN 0.324 nan 8.210 nan 0.000 0.468 58 T N 2.076 116.573 114.554 -0.095 0.000 2.925 58 T HA 0.473 4.823 4.350 0.000 0.000 0.285 58 T C -0.403 174.117 174.700 -0.300 0.000 1.021 58 T CA -0.843 61.112 62.100 -0.242 0.000 1.042 58 T CB 2.023 70.661 68.868 -0.384 0.000 1.037 58 T HN 0.431 nan 8.240 nan 0.000 0.481 59 N N 0.981 119.464 118.700 -0.362 0.000 2.519 59 N HA 0.325 5.066 4.740 0.000 0.000 0.286 59 N C -2.069 173.327 175.510 -0.190 0.000 1.079 59 N CA -0.670 52.306 53.050 -0.124 0.000 0.878 59 N CB 0.773 39.357 38.487 0.163 0.000 1.375 59 N HN 0.731 nan 8.380 nan 0.000 0.514 60 Y N 0.938 121.315 120.300 0.129 0.000 2.420 60 Y HA 0.674 5.225 4.550 0.000 0.000 0.334 60 Y C 0.787 176.773 175.900 0.144 0.000 1.094 60 Y CA -1.385 56.730 58.100 0.025 0.000 1.126 60 Y CB 1.619 40.106 38.460 0.044 0.000 1.217 60 Y HN 0.530 nan 8.280 nan 0.000 0.462 61 A N 3.910 126.880 122.820 0.251 0.000 2.454 61 A HA 0.256 4.576 4.320 0.000 0.000 0.260 61 A C -1.798 175.974 177.584 0.313 0.000 1.106 61 A CA -1.351 50.935 52.037 0.414 0.000 0.780 61 A CB 0.049 19.347 19.000 0.495 0.000 1.044 61 A HN 0.638 nan 8.150 nan 0.000 0.498 62 P HA -0.227 nan 4.420 nan 0.000 0.218 62 P C 1.377 178.693 177.300 0.028 0.000 1.152 62 P CA 1.512 64.688 63.100 0.126 0.000 0.857 62 P CB 0.048 31.812 31.700 0.106 0.000 0.787 63 R N -2.295 118.178 120.500 -0.045 0.000 2.159 63 R HA -0.090 4.251 4.340 0.000 0.000 0.237 63 R C 1.550 177.556 176.300 -0.489 0.000 1.131 63 R CA 1.241 57.146 56.100 -0.325 0.000 0.982 63 R CB -0.503 29.467 30.300 -0.551 0.000 0.868 63 R HN 0.320 nan 8.270 nan 0.000 0.453 64 F N -0.558 119.403 119.950 0.018 0.000 2.746 64 F HA 0.181 4.708 4.527 0.000 0.000 0.313 64 F C 0.794 176.528 175.800 -0.110 0.000 1.095 64 F CA -0.568 57.411 58.000 -0.035 0.000 1.224 64 F CB 0.330 39.309 39.000 -0.036 0.000 1.060 64 F HN -0.160 nan 8.300 nan 0.000 0.584 65 Q N 0.394 120.225 119.800 0.053 0.000 2.349 65 Q HA 0.305 4.645 4.340 0.000 0.000 0.287 65 Q C 1.251 177.195 176.000 -0.093 0.000 1.044 65 Q CA 1.456 57.210 55.803 -0.082 0.000 0.918 65 Q CB 0.595 29.343 28.738 0.016 0.000 1.242 65 Q HN 0.535 nan 8.270 nan 0.000 0.405 66 G N 2.496 111.203 108.800 -0.156 0.000 3.079 66 G HA2 -0.333 3.627 3.960 0.000 0.000 0.214 66 G HA3 -0.333 3.627 3.960 0.000 0.000 0.214 66 G C 0.731 175.564 174.900 -0.112 0.000 1.335 66 G CA 0.227 45.264 45.100 -0.106 0.000 0.822 66 G HN 0.650 nan 8.290 nan 0.000 0.545 67 R N 0.408 120.857 120.500 -0.085 0.000 2.310 67 R HA 0.502 4.842 4.340 0.000 0.000 0.202 67 R C 0.792 177.028 176.300 -0.108 0.000 0.933 67 R CA 0.587 56.648 56.100 -0.065 0.000 1.054 67 R CB 0.498 30.797 30.300 -0.001 0.000 0.985 67 R HN 0.496 nan 8.270 nan 0.000 0.489 68 I N 0.328 120.780 120.570 -0.196 0.000 2.647 68 I HA 0.275 4.445 4.170 0.000 0.000 0.295 68 I C -1.302 174.593 176.117 -0.371 0.000 1.078 68 I CA -0.491 60.651 61.300 -0.262 0.000 1.048 68 I CB 2.662 40.514 38.000 -0.246 0.000 1.239 68 I HN -0.122 nan 8.210 nan 0.000 0.421 69 T N 7.600 122.031 114.554 -0.205 0.000 3.011 69 T HA 0.538 4.888 4.350 0.000 0.000 0.303 69 T C -0.611 174.126 174.700 0.061 0.000 0.997 69 T CA -0.295 61.774 62.100 -0.052 0.000 1.007 69 T CB 1.326 70.166 68.868 -0.047 0.000 1.017 69 T HN 0.306 nan 8.240 nan 0.000 0.443 70 I N 3.606 124.339 120.570 0.271 0.000 2.378 70 I HA 0.571 4.741 4.170 0.000 0.000 0.291 70 I C 0.426 176.661 176.117 0.198 0.000 0.992 70 I CA -0.593 60.826 61.300 0.198 0.000 1.154 70 I CB 1.909 40.046 38.000 0.229 0.000 1.315 70 I HN 0.717 nan 8.210 nan 0.000 0.448 71 T N 2.440 117.133 114.554 0.232 0.000 2.906 71 T HA 0.886 5.236 4.350 0.000 0.000 0.295 71 T C -0.791 174.098 174.700 0.316 0.000 1.075 71 T CA -0.898 61.345 62.100 0.238 0.000 1.005 71 T CB 2.204 71.197 68.868 0.210 0.000 1.136 71 T HN 0.651 nan 8.240 nan 0.000 0.498 72 A N 1.192 124.180 122.820 0.279 0.000 2.371 72 A HA 0.711 5.031 4.320 0.000 0.000 0.311 72 A C -1.232 176.554 177.584 0.336 0.000 1.068 72 A CA -0.708 51.541 52.037 0.353 0.000 0.744 72 A CB 1.632 20.816 19.000 0.308 0.000 1.239 72 A HN 0.876 nan 8.150 nan 0.000 0.435 73 D N 1.410 122.000 120.400 0.317 0.000 2.441 73 D HA 0.329 4.969 4.640 0.000 0.000 0.231 73 D C 0.895 177.239 176.300 0.073 0.000 1.073 73 D CA -0.448 53.670 54.000 0.197 0.000 0.850 73 D CB 0.905 41.837 40.800 0.221 0.000 1.062 73 D HN 0.486 nan 8.370 nan 0.000 0.524 74 R N 1.421 122.002 120.500 0.134 0.000 2.189 74 R HA -0.056 4.284 4.340 0.000 0.000 0.223 74 R C 1.848 178.128 176.300 -0.033 0.000 1.092 74 R CA 1.177 57.343 56.100 0.112 0.000 0.989 74 R CB 0.031 30.433 30.300 0.169 0.000 0.876 74 R HN 0.435 nan 8.270 nan 0.000 0.457 75 S N -0.355 115.329 115.700 -0.027 0.000 2.461 75 S HA -0.077 4.393 4.470 0.000 0.000 0.228 75 S C 1.813 176.360 174.600 -0.089 0.000 1.005 75 S CA 1.133 59.309 58.200 -0.040 0.000 0.942 75 S CB 0.082 63.277 63.200 -0.008 0.000 0.776 75 S HN 0.396 nan 8.310 nan 0.000 0.514 76 T N -2.736 111.732 114.554 -0.143 0.000 3.040 76 T HA 0.340 4.690 4.350 0.000 0.000 0.266 76 T C 0.457 174.946 174.700 -0.352 0.000 1.005 76 T CA 0.335 62.333 62.100 -0.171 0.000 0.906 76 T CB -0.335 68.486 68.868 -0.078 0.000 1.082 76 T HN 0.190 nan 8.240 nan 0.000 0.531 77 S N 1.003 116.299 115.700 -0.673 0.000 3.581 77 S HA -0.130 4.340 4.470 0.000 0.000 0.354 77 S C 0.079 174.040 174.600 -1.065 0.000 1.059 77 S CA 0.939 58.293 58.200 -1.410 0.000 1.060 77 S CB -2.069 60.701 63.200 -0.716 0.000 0.908 77 S HN 0.847 nan 8.310 nan 0.000 0.475 78 T N 1.434 115.574 114.554 -0.691 0.000 2.812 78 T HA 0.713 5.063 4.350 0.000 0.000 0.282 78 T C 0.106 174.659 174.700 -0.245 0.000 0.990 78 T CA 0.098 61.969 62.100 -0.381 0.000 0.960 78 T CB 1.837 70.472 68.868 -0.387 0.000 0.948 78 T HN 0.519 nan 8.240 nan 0.000 0.438 79 A N 3.023 125.776 122.820 -0.113 0.000 2.294 79 A HA 0.865 5.185 4.320 0.000 0.000 0.330 79 A C -1.436 176.086 177.584 -0.103 0.000 1.133 79 A CA -0.636 51.430 52.037 0.049 0.000 0.836 79 A CB 0.681 19.787 19.000 0.177 0.000 1.190 79 A HN 0.843 nan 8.150 nan 0.000 0.492 80 Y N -0.288 120.235 120.300 0.371 0.000 2.477 80 Y HA 0.547 5.097 4.550 0.000 0.000 0.347 80 Y C -0.531 175.325 175.900 -0.074 0.000 0.981 80 Y CA -0.752 57.455 58.100 0.178 0.000 1.033 80 Y CB 2.312 40.808 38.460 0.061 0.000 1.245 80 Y HN 0.609 nan 8.280 nan 0.000 0.455 81 L N 2.994 123.993 121.223 -0.373 0.000 2.343 81 L HA 0.533 4.874 4.340 0.000 0.000 0.278 81 L C -0.985 175.607 176.870 -0.464 0.000 0.996 81 L CA -0.534 53.830 54.840 -0.793 0.000 0.831 81 L CB 1.443 42.414 42.059 -1.814 0.000 1.232 81 L HN 0.622 nan 8.230 nan 0.000 0.413 82 E N 5.284 125.298 120.200 -0.310 0.000 2.109 82 E HA 0.371 4.721 4.350 0.000 0.000 0.278 82 E C -1.208 175.235 176.600 -0.262 0.000 0.954 82 E CA -0.632 55.622 56.400 -0.243 0.000 0.779 82 E CB 1.267 30.872 29.700 -0.158 0.000 1.093 82 E HN 0.455 nan 8.360 nan 0.000 0.401 83 L N 4.396 125.456 121.223 -0.273 0.000 2.272 83 L HA 0.367 4.707 4.340 0.000 0.000 0.289 83 L C -0.240 176.542 176.870 -0.148 0.000 1.032 83 L CA -0.411 54.296 54.840 -0.221 0.000 0.810 83 L CB 0.789 42.680 42.059 -0.280 0.000 1.205 83 L HN 0.535 nan 8.230 nan 0.000 0.422 84 N N 1.349 119.985 118.700 -0.107 0.000 2.432 84 N HA 0.291 5.031 4.740 0.000 0.000 0.292 84 N C 0.138 175.617 175.510 -0.051 0.000 1.193 84 N CA -0.594 52.408 53.050 -0.079 0.000 0.878 84 N CB 1.275 39.716 38.487 -0.076 0.000 1.252 84 N HN 0.386 nan 8.380 nan 0.000 0.520 85 S N -0.316 115.358 115.700 -0.043 0.000 3.477 85 S HA -0.181 4.289 4.470 0.000 0.000 0.371 85 S C 0.382 174.974 174.600 -0.013 0.000 0.965 85 S CA 0.115 58.300 58.200 -0.026 0.000 1.239 85 S CB -1.661 61.526 63.200 -0.023 0.000 0.918 85 S HN 0.399 nan 8.310 nan 0.000 0.498 86 L N 0.789 122.002 121.223 -0.017 0.000 2.499 86 L HA 0.170 4.511 4.340 0.000 0.000 0.281 86 L C 1.119 178.000 176.870 0.018 0.000 1.234 86 L CA 0.737 55.578 54.840 0.001 0.000 0.839 86 L CB 0.264 42.318 42.059 -0.008 0.000 1.104 86 L HN 0.396 nan 8.230 nan 0.000 0.500 87 R N 2.190 122.712 120.500 0.037 0.000 2.808 87 R HA 0.300 4.640 4.340 0.000 0.000 0.272 87 R C -1.970 174.361 176.300 0.053 0.000 0.995 87 R CA -1.723 54.401 56.100 0.040 0.000 0.917 87 R CB 1.142 31.464 30.300 0.037 0.000 1.217 87 R HN 0.233 nan 8.270 nan 0.000 0.471 88 P HA -0.198 nan 4.420 nan 0.000 0.217 88 P C 0.267 177.601 177.300 0.057 0.000 1.148 88 P CA 1.363 64.496 63.100 0.053 0.000 0.828 88 P CB 0.326 32.055 31.700 0.049 0.000 0.783 89 E N -0.537 119.697 120.200 0.057 0.000 2.209 89 E HA -0.171 4.179 4.350 0.000 0.000 0.196 89 E C 1.420 178.075 176.600 0.092 0.000 0.993 89 E CA 1.106 57.544 56.400 0.063 0.000 0.819 89 E CB -0.887 28.846 29.700 0.056 0.000 0.745 89 E HN 0.349 nan 8.360 nan 0.000 0.477 90 D N 0.199 120.667 120.400 0.113 0.000 2.371 90 D HA -0.038 4.602 4.640 0.000 0.000 0.221 90 D C -0.028 176.391 176.300 0.199 0.000 0.986 90 D CA 0.536 54.645 54.000 0.181 0.000 0.899 90 D CB -0.244 40.654 40.800 0.165 0.000 0.902 90 D HN 0.059 nan 8.370 nan 0.000 0.530 91 T N 1.392 116.016 114.554 0.117 0.000 2.867 91 T HA 0.407 4.757 4.350 0.000 0.000 0.297 91 T C 0.280 175.014 174.700 0.056 0.000 0.989 91 T CA 0.137 62.292 62.100 0.091 0.000 1.159 91 T CB 0.744 69.637 68.868 0.041 0.000 0.928 91 T HN 0.192 nan 8.240 nan 0.000 0.538 92 A N 3.111 125.961 122.820 0.051 0.000 2.452 92 A HA 0.551 4.871 4.320 0.000 0.000 0.294 92 A C -1.119 176.391 177.584 -0.122 0.000 1.010 92 A CA -0.826 51.145 52.037 -0.111 0.000 0.613 92 A CB 0.622 19.429 19.000 -0.321 0.000 1.363 92 A HN 0.558 nan 8.150 nan 0.000 0.463 93 V N 1.050 120.833 119.914 -0.218 0.000 2.498 93 V HA 0.437 4.557 4.120 0.000 0.000 0.279 93 V C -1.075 174.752 176.094 -0.445 0.000 1.048 93 V CA 0.168 62.310 62.300 -0.262 0.000 0.967 93 V CB 0.555 32.173 31.823 -0.342 0.000 0.988 93 V HN 0.635 nan 8.190 nan 0.000 0.473 94 Y N 4.414 124.584 120.300 -0.216 0.000 2.328 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 94 Y C -0.353 175.541 175.900 -0.011 0.000 0.966 94 Y CA -0.641 57.431 58.100 -0.046 0.000 1.136 94 Y CB 1.199 39.672 38.460 0.021 0.000 1.170 94 Y HN 0.526 nan 8.280 nan 0.000 0.470 95 Y N 2.113 122.636 120.300 0.373 0.000 2.352 95 Y HA 0.471 5.021 4.550 0.000 0.000 0.339 95 Y C 0.309 176.201 175.900 -0.012 0.000 0.992 95 Y CA -1.284 56.969 58.100 0.255 0.000 1.100 95 Y CB 1.144 39.835 38.460 0.385 0.000 1.192 95 Y HN 0.700 nan 8.280 nan 0.000 0.458 96 c N 1.148 119.585 118.600 -0.272 0.000 2.466 96 c HA 0.957 5.527 4.570 0.000 0.000 0.379 96 c C 0.164 173.853 174.090 -0.668 0.000 1.251 96 c CA -0.691 55.070 56.329 -0.946 0.000 2.263 96 c CB -0.177 41.500 42.510 -1.388 0.000 2.511 96 c HN 0.959 nan 8.230 nan 0.000 0.573 97 A N 3.382 125.657 122.820 -0.908 0.000 2.427 97 A HA 0.813 5.133 4.320 0.000 0.000 0.298 97 A C -0.615 176.491 177.584 -0.796 0.000 1.036 97 A CA -0.533 50.840 52.037 -1.108 0.000 0.701 97 A CB 1.128 18.953 19.000 -1.958 0.000 1.250 97 A HN 0.972 nan 8.150 nan 0.000 0.412 98 R N 1.425 121.651 120.500 -0.458 0.000 2.637 98 R HA 0.371 4.711 4.340 0.000 0.000 0.291 98 R C -0.114 176.205 176.300 0.032 0.000 0.963 98 R CA -0.463 55.524 56.100 -0.188 0.000 0.901 98 R CB 1.403 31.625 30.300 -0.130 0.000 1.160 98 R HN 0.998 nan 8.270 nan 0.000 0.457 99 E N 1.880 122.154 120.200 0.124 0.000 2.418 99 E HA 0.166 4.516 4.350 0.000 0.000 0.261 99 E C -0.063 176.616 176.600 0.132 0.000 1.070 99 E CA -0.461 56.042 56.400 0.173 0.000 0.931 99 E CB 0.728 30.530 29.700 0.170 0.000 0.954 99 E HN 0.650 nan 8.360 nan 0.000 0.439 100 G N 0.819 109.657 108.800 0.063 0.000 2.543 100 G HA2 0.480 4.440 3.960 0.000 0.000 0.290 100 G HA3 0.480 4.440 3.960 0.000 0.000 0.290 100 G C -0.468 174.451 174.900 0.032 0.000 1.310 100 G CA 0.064 45.192 45.100 0.045 0.000 1.025 100 G HN 0.757 nan 8.290 nan 0.000 0.502 101 T N -3.513 111.054 114.554 0.022 0.000 2.864 101 T HA 0.736 5.086 4.350 0.000 0.000 0.299 101 T C -0.066 174.647 174.700 0.022 0.000 1.166 101 T CA -0.059 62.054 62.100 0.021 0.000 1.007 101 T CB 1.686 70.532 68.868 -0.037 0.000 1.219 101 T HN 1.009 nan 8.240 nan 0.000 0.506 108 G N -0.676 108.211 108.800 0.144 0.000 2.653 108 G HA2 0.357 4.317 3.960 0.000 0.000 0.265 108 G HA3 0.357 4.317 3.960 0.000 0.000 0.265 108 G C -0.043 174.970 174.900 0.188 0.000 1.237 108 G CA -0.305 44.865 45.100 0.117 0.000 0.946 108 G HN 0.316 nan 8.290 nan 0.000 0.522 109 K N 1.220 121.692 120.400 0.120 0.000 2.339 109 K HA 0.241 4.561 4.320 0.000 0.000 0.286 109 K C -2.043 174.644 176.600 0.145 0.000 1.050 109 K CA -1.435 54.920 56.287 0.114 0.000 0.956 109 K CB 0.923 33.458 32.500 0.057 0.000 0.990 109 K HN 0.180 nan 8.250 nan 0.000 0.475 110 P HA 0.028 nan 4.420 nan 0.000 0.274 110 P C 0.134 177.489 177.300 0.091 0.000 1.231 110 P CA 0.014 63.240 63.100 0.209 0.000 0.790 110 P CB 0.557 32.401 31.700 0.239 0.000 0.951 111 I N -2.637 117.972 120.570 0.064 0.000 4.154 111 I HA 0.360 4.530 4.170 0.000 0.000 0.334 111 I C 1.278 177.380 176.117 -0.024 0.000 1.371 111 I CA 0.320 61.627 61.300 0.010 0.000 1.110 111 I CB -0.063 37.933 38.000 -0.006 0.000 1.085 111 I HN 0.523 nan 8.210 nan 0.000 0.398 112 G N 2.315 111.112 108.800 -0.005 0.000 3.548 112 G HA2 -0.389 3.572 3.960 0.000 0.000 0.224 112 G HA3 -0.389 3.572 3.960 0.000 0.000 0.224 112 G C 0.738 175.538 174.900 -0.167 0.000 1.351 112 G CA 0.218 45.283 45.100 -0.058 0.000 0.905 112 G HN 1.019 nan 8.290 nan 0.000 0.561 113 A N 0.776 123.470 122.820 -0.209 0.000 2.531 113 A HA 0.490 4.811 4.320 0.000 0.000 0.236 113 A C 0.050 177.534 177.584 -0.166 0.000 1.062 113 A CA 0.389 52.234 52.037 -0.321 0.000 0.760 113 A CB -0.151 18.742 19.000 -0.178 0.000 0.995 113 A HN 0.854 nan 8.150 nan 0.000 0.501 114 F N 1.824 121.760 119.950 -0.024 0.000 2.464 114 F HA 0.405 4.932 4.527 -0.000 0.000 0.353 114 F C 1.261 177.045 175.800 -0.026 0.000 1.191 114 F CA -0.331 57.587 58.000 -0.136 0.000 1.147 114 F CB -0.107 38.665 39.000 -0.380 0.000 1.294 114 F HN 0.645 nan 8.300 nan 0.000 0.583 115 A N 2.721 125.528 122.820 -0.022 0.000 2.030 115 A HA 0.030 4.350 4.320 0.000 0.000 0.215 115 A C 0.637 178.010 177.584 -0.350 0.000 1.164 115 A CA 0.572 52.463 52.037 -0.243 0.000 0.697 115 A CB -0.297 18.389 19.000 -0.523 0.000 0.827 115 A HN 0.608 nan 8.150 nan 0.000 0.457 116 H N -2.377 116.720 119.070 0.044 0.000 2.489 116 H HA 0.433 4.989 4.556 0.000 0.000 0.343 116 H C -1.709 173.527 175.328 -0.154 0.000 1.086 116 H CA -0.683 55.382 56.048 0.029 0.000 1.198 116 H CB 0.794 30.523 29.762 -0.055 0.000 1.490 116 H HN 0.413 nan 8.280 nan 0.000 0.504 117 W N 0.663 121.982 121.300 0.032 0.000 2.915 117 W HA 0.471 5.131 4.660 0.001 0.000 0.337 117 W C 0.555 177.078 176.519 0.007 0.000 1.102 117 W CA -0.755 56.570 57.345 -0.033 0.000 1.224 117 W CB 1.604 31.000 29.460 -0.106 0.000 1.416 117 W HN 0.743 nan 8.180 nan 0.000 0.503 118 G N 1.580 110.513 108.800 0.223 0.000 2.634 118 G HA2 0.196 4.156 3.960 0.000 0.000 0.255 118 G HA3 0.196 4.156 3.960 0.000 0.000 0.255 118 G C 0.812 175.901 174.900 0.315 0.000 1.205 118 G CA -0.321 44.897 45.100 0.196 0.000 0.884 118 G HN 0.546 nan 8.290 nan 0.000 0.549 119 Q N -0.025 119.910 119.800 0.225 0.000 2.224 119 Q HA 0.190 4.530 4.340 0.000 0.000 0.203 119 Q C 0.884 177.058 176.000 0.290 0.000 0.970 119 Q CA 1.284 57.222 55.803 0.225 0.000 0.865 119 Q CB -0.401 28.417 28.738 0.133 0.000 0.922 119 Q HN 1.855 nan 8.270 nan 0.000 0.445 120 G N -0.353 108.587 108.800 0.233 0.000 2.539 120 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 120 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 120 G C -1.067 173.838 174.900 0.009 0.000 1.258 120 G CA -0.357 44.736 45.100 -0.012 0.000 0.846 120 G HN 0.214 nan 8.290 nan 0.000 0.647 121 T N 0.825 115.372 114.554 -0.013 0.000 2.928 121 T HA 0.545 4.895 4.350 0.000 0.000 0.296 121 T C -0.467 174.262 174.700 0.049 0.000 1.000 121 T CA -0.479 61.648 62.100 0.045 0.000 0.989 121 T CB 1.746 70.670 68.868 0.093 0.000 1.005 121 T HN 1.119 nan 8.240 nan 0.000 0.442 122 L N 4.688 125.928 121.223 0.029 0.000 2.276 122 L HA 0.659 4.999 4.340 0.000 0.000 0.286 122 L C -0.859 176.043 176.870 0.052 0.000 1.061 122 L CA -0.232 54.630 54.840 0.037 0.000 0.807 122 L CB 0.787 42.846 42.059 0.001 0.000 1.177 122 L HN 0.459 nan 8.230 nan 0.000 0.429 123 V N 4.611 124.593 119.914 0.113 0.000 2.334 123 V HA 0.405 4.525 4.120 0.000 0.000 0.281 123 V C 0.041 176.165 176.094 0.048 0.000 1.016 123 V CA -0.444 61.892 62.300 0.060 0.000 0.832 123 V CB 1.418 33.259 31.823 0.030 0.000 0.999 123 V HN 0.845 nan 8.190 nan 0.000 0.439 124 T N 4.957 119.498 114.554 -0.022 0.000 2.743 124 T HA 0.429 4.779 4.350 0.000 0.000 0.292 124 T C -0.150 174.525 174.700 -0.041 0.000 0.972 124 T CA -0.258 61.799 62.100 -0.072 0.000 0.967 124 T CB 1.284 70.020 68.868 -0.219 0.000 0.926 124 T HN 0.306 nan 8.240 nan 0.000 0.459 125 V N 3.832 123.749 119.914 0.004 0.000 2.333 125 V HA 0.642 4.762 4.120 0.000 0.000 0.274 125 V C 0.133 176.264 176.094 0.062 0.000 1.028 125 V CA -0.311 62.018 62.300 0.048 0.000 0.851 125 V CB 1.125 32.981 31.823 0.055 0.000 1.000 125 V HN 0.899 nan 8.190 nan 0.000 0.456 126 S N 2.992 118.762 115.700 0.117 0.000 2.546 126 S HA 0.353 4.823 4.470 0.000 0.000 0.272 126 S C 0.702 175.442 174.600 0.234 0.000 1.140 126 S CA -0.376 57.908 58.200 0.141 0.000 0.920 126 S CB 2.290 65.584 63.200 0.157 0.000 1.083 126 S HN 0.554 nan 8.310 nan 0.000 0.476 127 S N 2.571 118.378 115.700 0.178 0.000 2.561 127 S HA 0.119 4.589 4.470 0.000 0.000 0.225 127 S C 0.620 175.335 174.600 0.191 0.000 0.977 127 S CA -0.014 58.297 58.200 0.184 0.000 0.926 127 S CB -0.452 62.810 63.200 0.103 0.000 0.769 127 S HN 0.613 nan 8.310 nan 0.000 0.533 128 L N 3.126 124.441 121.223 0.154 0.000 2.638 128 L HA 0.079 4.419 4.340 0.000 0.000 0.273 128 L C 1.147 178.069 176.870 0.087 0.000 1.147 128 L CA 0.289 55.176 54.840 0.079 0.000 0.941 128 L CB 0.256 42.315 42.059 -0.001 0.000 1.251 128 L HN 0.026 nan 8.230 nan 0.000 0.479 129 E N 2.699 122.977 120.200 0.131 0.000 2.265 129 E HA -0.240 4.110 4.350 0.000 0.000 0.196 129 E C 1.535 178.208 176.600 0.122 0.000 0.996 129 E CA 0.819 57.331 56.400 0.188 0.000 0.832 129 E CB -0.257 29.520 29.700 0.128 0.000 0.756 129 E HN 0.768 nan 8.360 nan 0.000 0.491 130 H N 0.141 119.175 119.070 -0.060 0.000 2.422 130 H HA -0.119 4.437 4.556 0.000 0.000 0.298 130 H C 1.508 176.758 175.328 -0.130 0.000 1.098 130 H CA 1.535 57.514 56.048 -0.116 0.000 1.315 130 H CB 0.180 29.823 29.762 -0.199 0.000 1.382 130 H HN 0.382 nan 8.280 nan 0.000 0.523 131 H N -1.258 117.726 119.070 -0.143 0.000 2.395 131 H HA 0.001 4.557 4.556 0.000 0.000 0.299 131 H C 0.586 175.743 175.328 -0.286 0.000 1.070 131 H CA 1.146 57.019 56.048 -0.291 0.000 1.356 131 H CB 0.288 29.792 29.762 -0.430 0.000 1.401 131 H HN 0.576 nan 8.280 nan 0.000 0.524 132 H N 0.000 119.125 119.070 0.092 0.000 2.539 132 H HA 0.000 4.556 4.556 0.000 0.000 0.296 132 H CA 0.000 56.068 56.048 0.033 0.000 1.023 132 H CB 0.000 29.783 29.762 0.035 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496