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_I DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TXXXXXGKPI GAFAHWGQGT LVTVSSLEHH HH 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 0.000 175.974 176.094 -0.200 0.000 1.182 2 V CA 0.000 62.082 62.300 -0.363 0.000 1.235 2 V CB 0.000 31.398 31.823 -0.708 0.000 1.184 3 Q N 3.634 123.374 119.800 -0.100 0.000 2.282 3 Q HA 0.743 5.080 4.340 -0.004 0.000 0.260 3 Q C -1.372 174.611 176.000 -0.028 0.000 0.964 3 Q CA -0.637 55.146 55.803 -0.033 0.000 0.880 3 Q CB 2.909 31.638 28.738 -0.014 0.000 1.286 3 Q HN 0.624 nan 8.270 nan 0.000 0.445 4 L N 2.670 123.895 121.223 0.004 0.000 2.343 4 L HA 0.521 4.858 4.340 -0.004 0.000 0.278 4 L C -0.823 176.057 176.870 0.017 0.000 0.996 4 L CA -0.869 53.968 54.840 -0.006 0.000 0.831 4 L CB 1.857 43.902 42.059 -0.023 0.000 1.232 4 L HN 0.268 nan 8.230 nan 0.000 0.413 5 V N 3.435 123.350 119.914 0.003 0.000 2.417 5 V HA 0.398 4.516 4.120 -0.004 0.000 0.291 5 V C -0.121 175.985 176.094 0.020 0.000 1.024 5 V CA -0.601 61.709 62.300 0.017 0.000 0.861 5 V CB 1.745 33.572 31.823 0.006 0.000 0.985 5 V HN 0.743 nan 8.190 nan 0.000 0.436 6 Q N 1.703 121.530 119.800 0.046 0.000 2.241 6 Q HA 0.571 4.908 4.340 -0.004 0.000 0.262 6 Q C 0.098 176.130 176.000 0.054 0.000 1.014 6 Q CA -0.642 55.203 55.803 0.071 0.000 0.885 6 Q CB 2.065 30.871 28.738 0.114 0.000 1.311 6 Q HN 0.872 nan 8.270 nan 0.000 0.461 7 S N -0.428 115.308 115.700 0.060 0.000 2.603 7 S HA 0.446 4.913 4.470 -0.004 0.000 0.268 7 S C 0.530 175.146 174.600 0.028 0.000 1.317 7 S CA -0.500 57.723 58.200 0.038 0.000 1.012 7 S CB 0.789 64.011 63.200 0.038 0.000 0.926 7 S HN 0.711 nan 8.310 nan 0.000 0.539 8 G N 0.345 109.155 108.800 0.016 0.000 2.716 8 G HA2 0.475 4.433 3.960 -0.004 0.000 0.251 8 G HA3 0.475 4.433 3.960 -0.004 0.000 0.251 8 G C 0.411 175.310 174.900 -0.003 0.000 1.224 8 G CA -0.436 44.670 45.100 0.009 0.000 0.891 8 G HN 1.278 nan 8.290 nan 0.000 0.561 9 A N -0.688 122.128 122.820 -0.007 0.000 2.475 9 A HA 0.515 4.833 4.320 -0.004 0.000 0.239 9 A C 0.388 177.954 177.584 -0.029 0.000 1.087 9 A CA 0.600 52.625 52.037 -0.019 0.000 0.779 9 A CB 0.305 19.294 19.000 -0.019 0.000 1.036 9 A HN 0.758 nan 8.150 nan 0.000 0.506 10 E N -0.838 119.335 120.200 -0.046 0.000 2.352 10 E HA 0.535 4.882 4.350 -0.004 0.000 0.280 10 E C -1.952 174.606 176.600 -0.069 0.000 0.930 10 E CA -0.538 55.831 56.400 -0.052 0.000 0.765 10 E CB 2.173 31.836 29.700 -0.062 0.000 1.219 10 E HN 0.433 nan 8.360 nan 0.000 0.434 11 V N 4.097 123.972 119.914 -0.065 0.000 2.444 11 V HA 0.550 4.668 4.120 -0.004 0.000 0.294 11 V C -0.429 175.683 176.094 0.031 0.000 1.022 11 V CA -0.817 61.420 62.300 -0.106 0.000 0.850 11 V CB 1.491 33.171 31.823 -0.238 0.000 0.992 11 V HN 0.496 nan 8.190 nan 0.000 0.426 12 K N 3.641 124.095 120.400 0.090 0.000 2.375 12 K HA 0.638 4.956 4.320 -0.004 0.000 0.249 12 K C -0.647 176.080 176.600 0.213 0.000 0.942 12 K CA -0.867 55.513 56.287 0.155 0.000 0.806 12 K CB 3.124 35.636 32.500 0.020 0.000 1.227 12 K HN 0.588 nan 8.250 nan 0.000 0.430 13 R N 1.502 122.036 120.500 0.056 0.000 2.459 13 R HA 0.318 4.656 4.340 -0.004 0.000 0.281 13 R C -2.272 174.018 176.300 -0.018 0.000 1.050 13 R CA -1.877 54.192 56.100 -0.052 0.000 1.055 13 R CB 0.091 30.241 30.300 -0.250 0.000 1.045 13 R HN 0.209 nan 8.270 nan 0.000 0.495 14 P HA -0.064 nan 4.420 nan 0.000 0.264 14 P C 0.608 177.897 177.300 -0.019 0.000 1.183 14 P CA 1.056 64.156 63.100 0.000 0.000 0.763 14 P CB 0.581 32.287 31.700 0.010 0.000 0.807 15 G N 1.422 110.212 108.800 -0.017 0.000 2.213 15 G HA2 -0.237 3.720 3.960 -0.004 0.000 0.236 15 G HA3 -0.237 3.720 3.960 -0.004 0.000 0.236 15 G C 0.506 175.386 174.900 -0.034 0.000 0.991 15 G CA 0.336 45.421 45.100 -0.024 0.000 0.629 15 G HN 0.812 nan 8.290 nan 0.000 0.517 16 S N -0.542 115.135 115.700 -0.038 0.000 2.646 16 S HA 0.838 5.306 4.470 -0.004 0.000 0.273 16 S C 0.229 174.797 174.600 -0.054 0.000 1.168 16 S CA 0.626 58.798 58.200 -0.047 0.000 1.013 16 S CB 1.969 65.140 63.200 -0.048 0.000 1.098 16 S HN 0.895 nan 8.310 nan 0.000 0.544 17 S N -0.833 114.828 115.700 -0.065 0.000 2.599 17 S HA 0.782 5.249 4.470 -0.004 0.000 0.294 17 S C -1.318 173.221 174.600 -0.102 0.000 1.094 17 S CA -0.653 57.495 58.200 -0.087 0.000 0.931 17 S CB 1.641 64.789 63.200 -0.087 0.000 1.093 17 S HN 0.915 nan 8.310 nan 0.000 0.488 18 V N 1.755 121.583 119.914 -0.143 0.000 2.925 18 V HA 0.773 4.890 4.120 -0.004 0.000 0.311 18 V C -1.363 174.609 176.094 -0.202 0.000 1.104 18 V CA -0.180 62.021 62.300 -0.165 0.000 0.954 18 V CB 2.392 34.095 31.823 -0.201 0.000 1.022 18 V HN 0.930 nan 8.190 nan 0.000 0.427 19 T N 5.192 119.648 114.554 -0.164 0.000 2.840 19 T HA 0.611 4.959 4.350 -0.004 0.000 0.287 19 T C -0.843 173.788 174.700 -0.116 0.000 0.991 19 T CA -0.353 61.658 62.100 -0.147 0.000 0.964 19 T CB 1.424 70.242 68.868 -0.084 0.000 0.954 19 T HN 0.554 nan 8.240 nan 0.000 0.438 20 V N 3.502 123.297 119.914 -0.199 0.000 2.459 20 V HA 0.652 4.769 4.120 -0.004 0.000 0.295 20 V C 0.417 176.518 176.094 0.011 0.000 1.029 20 V CA -0.869 61.349 62.300 -0.136 0.000 0.874 20 V CB 1.814 33.474 31.823 -0.272 0.000 0.985 20 V HN 1.044 nan 8.190 nan 0.000 0.438 21 S N 2.981 118.740 115.700 0.097 0.000 2.608 21 S HA 0.594 5.062 4.470 -0.004 0.000 0.291 21 S C -0.479 174.196 174.600 0.124 0.000 1.146 21 S CA -0.677 57.529 58.200 0.009 0.000 1.043 21 S CB 1.592 64.748 63.200 -0.072 0.000 1.037 21 S HN 0.918 nan 8.310 nan 0.000 0.520 22 c N 4.015 122.634 118.600 0.032 0.000 2.407 22 c HA 0.598 5.166 4.570 -0.004 0.000 0.328 22 c C -0.614 173.426 174.090 -0.083 0.000 1.137 22 c CA -0.668 55.662 56.329 0.002 0.000 1.390 22 c CB 0.074 42.523 42.510 -0.103 0.000 1.989 22 c HN 0.933 nan 8.230 nan 0.000 0.432 23 K N 3.798 124.152 120.400 -0.078 0.000 2.211 23 K HA 0.734 5.052 4.320 -0.004 0.000 0.275 23 K C -0.250 176.308 176.600 -0.070 0.000 1.024 23 K CA 0.122 56.348 56.287 -0.102 0.000 0.887 23 K CB 1.660 34.109 32.500 -0.085 0.000 1.084 23 K HN 0.876 nan 8.250 nan 0.000 0.463 24 A N 2.521 125.293 122.820 -0.080 0.000 2.350 24 A HA 0.700 5.018 4.320 -0.004 0.000 0.324 24 A C -0.867 176.688 177.584 -0.048 0.000 1.118 24 A CA -0.561 51.459 52.037 -0.029 0.000 0.783 24 A CB 1.009 20.059 19.000 0.084 0.000 1.236 24 A HN 0.652 nan 8.150 nan 0.000 0.457 25 S N -0.046 115.631 115.700 -0.038 0.000 2.570 25 S HA 0.896 5.363 4.470 -0.004 0.000 0.286 25 S C 0.055 174.632 174.600 -0.037 0.000 1.099 25 S CA -0.079 58.099 58.200 -0.036 0.000 0.913 25 S CB 1.571 64.749 63.200 -0.035 0.000 1.085 25 S HN 2.510 nan 8.310 nan 0.000 0.480 26 G N 0.365 109.151 108.800 -0.023 0.000 2.716 26 G HA2 0.410 4.368 3.960 -0.004 0.000 0.686 26 G HA3 0.410 4.368 3.960 -0.004 0.000 0.686 26 G C 0.425 175.317 174.900 -0.013 0.000 1.337 26 G CA -0.305 44.779 45.100 -0.026 0.000 0.829 26 G HN 2.075 nan 8.290 nan 0.000 0.599 27 G N -0.224 108.579 108.800 0.004 0.000 2.601 27 G HA2 0.236 4.194 3.960 -0.004 0.000 0.261 27 G HA3 0.236 4.194 3.960 -0.004 0.000 0.261 27 G C 0.552 175.519 174.900 0.112 0.000 1.289 27 G CA 1.001 46.128 45.100 0.045 0.000 0.920 27 G HN 2.436 nan 8.290 nan 0.000 0.571 28 S N -1.113 114.712 115.700 0.208 0.000 2.454 28 S HA 0.666 5.133 4.470 -0.004 0.000 0.306 28 S C 0.461 175.234 174.600 0.289 0.000 1.100 28 S CA 0.468 58.800 58.200 0.221 0.000 1.087 28 S CB 1.237 64.537 63.200 0.167 0.000 1.019 28 S HN 1.332 nan 8.310 nan 0.000 0.480 29 F N 3.880 123.875 119.950 0.075 0.000 2.582 29 F HA 0.256 4.781 4.527 -0.003 0.000 0.290 29 F C 1.964 177.785 175.800 0.035 0.000 1.115 29 F CA 0.595 58.630 58.000 0.058 0.000 1.445 29 F CB -0.037 38.974 39.000 0.018 0.000 1.126 29 F HN 0.580 nan 8.300 nan 0.000 0.574 30 S N -0.351 115.376 115.700 0.045 0.000 2.387 30 S HA -0.127 4.340 4.470 -0.004 0.000 0.226 30 S C 1.732 176.212 174.600 -0.200 0.000 1.026 30 S CA 1.693 59.852 58.200 -0.069 0.000 0.972 30 S CB -0.540 62.682 63.200 0.037 0.000 0.814 30 S HN 0.573 nan 8.310 nan 0.000 0.477 31 T N -0.998 113.398 114.554 -0.263 0.000 3.223 31 T HA 0.383 4.730 4.350 -0.004 0.000 0.259 31 T C -0.210 174.120 174.700 -0.616 0.000 1.015 31 T CA -0.408 61.443 62.100 -0.415 0.000 0.908 31 T CB -0.350 68.227 68.868 -0.484 0.000 1.054 31 T HN 0.230 nan 8.240 nan 0.000 0.567 32 Y N 0.438 120.657 120.300 -0.134 0.000 2.545 32 Y HA 0.639 5.186 4.550 -0.004 0.000 0.348 32 Y C 0.148 175.958 175.900 -0.150 0.000 1.002 32 Y CA -1.802 56.232 58.100 -0.110 0.000 1.039 32 Y CB 1.889 40.303 38.460 -0.078 0.000 1.271 32 Y HN 0.193 nan 8.280 nan 0.000 0.467 33 A N 3.353 126.240 122.820 0.111 0.000 2.362 33 A HA 0.541 4.858 4.320 -0.004 0.000 0.276 33 A C -1.162 176.406 177.584 -0.026 0.000 1.153 33 A CA -0.357 51.698 52.037 0.030 0.000 0.813 33 A CB 0.072 19.124 19.000 0.086 0.000 1.081 33 A HN 0.742 nan 8.150 nan 0.000 0.507 34 L N 2.883 124.044 121.223 -0.104 0.000 2.313 34 L HA 0.680 5.018 4.340 -0.004 0.000 0.283 34 L C -0.166 176.564 176.870 -0.233 0.000 1.013 34 L CA 0.005 54.717 54.840 -0.214 0.000 0.816 34 L CB 1.817 43.731 42.059 -0.241 0.000 1.236 34 L HN 0.636 nan 8.230 nan 0.000 0.419 35 S N 2.817 118.258 115.700 -0.432 0.000 2.600 35 S HA 0.612 5.079 4.470 -0.004 0.000 0.300 35 S C -1.736 172.485 174.600 -0.633 0.000 1.087 35 S CA -0.383 57.586 58.200 -0.384 0.000 0.965 35 S CB 1.284 64.284 63.200 -0.334 0.000 1.089 35 S HN 0.587 nan 8.310 nan 0.000 0.496 36 W N 1.232 122.337 121.300 -0.325 0.000 2.532 36 W HA 0.665 5.321 4.660 -0.007 0.000 0.321 36 W C -1.118 175.249 176.519 -0.254 0.000 1.037 36 W CA -0.501 56.701 57.345 -0.238 0.000 1.220 36 W CB 1.375 30.733 29.460 -0.169 0.000 1.361 36 W HN 0.263 nan 8.180 nan 0.000 0.468 37 V N 4.519 124.528 119.914 0.158 0.000 2.638 37 V HA 0.576 4.693 4.120 -0.004 0.000 0.306 37 V C -0.133 176.106 176.094 0.243 0.000 1.052 37 V CA -1.237 61.188 62.300 0.208 0.000 0.885 37 V CB 1.648 33.681 31.823 0.349 0.000 0.999 37 V HN 0.610 nan 8.190 nan 0.000 0.424 38 R N 3.288 123.819 120.500 0.052 0.000 2.902 38 R HA 0.850 5.187 4.340 -0.004 0.000 0.258 38 R C -0.930 175.362 176.300 -0.013 0.000 1.071 38 R CA -0.939 55.053 56.100 -0.180 0.000 1.024 38 R CB 2.133 31.938 30.300 -0.824 0.000 1.184 38 R HN 0.613 nan 8.270 nan 0.000 0.492 39 Q N 1.184 120.948 119.800 -0.060 0.000 2.374 39 Q HA 0.404 4.741 4.340 -0.004 0.000 0.250 39 Q C -1.456 174.536 176.000 -0.012 0.000 0.918 39 Q CA -0.497 55.329 55.803 0.038 0.000 0.778 39 Q CB 2.091 30.924 28.738 0.159 0.000 1.328 39 Q HN 0.857 nan 8.270 nan 0.000 0.445 40 A N 4.518 127.336 122.820 -0.003 0.000 2.425 40 A HA 0.481 4.799 4.320 -0.004 0.000 0.242 40 A C -2.291 175.309 177.584 0.026 0.000 1.077 40 A CA -0.937 51.106 52.037 0.010 0.000 0.781 40 A CB -0.188 18.830 19.000 0.030 0.000 1.020 40 A HN 0.544 nan 8.150 nan 0.000 0.494 41 P HA 0.233 nan 4.420 nan 0.000 0.263 41 P C 1.037 178.355 177.300 0.029 0.000 1.195 41 P CA 1.788 64.905 63.100 0.028 0.000 0.762 41 P CB 0.539 32.255 31.700 0.025 0.000 0.799 42 G N 2.517 111.335 108.800 0.029 0.000 2.234 42 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.260 42 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.260 42 G C 0.491 175.408 174.900 0.029 0.000 0.987 42 G CA -0.102 45.014 45.100 0.027 0.000 0.625 42 G HN 0.556 nan 8.290 nan 0.000 0.532 43 R N 0.254 120.774 120.500 0.035 0.000 2.730 43 R HA 0.613 4.950 4.340 -0.004 0.000 0.228 43 R C 1.008 177.336 176.300 0.045 0.000 1.312 43 R CA -0.243 55.880 56.100 0.039 0.000 1.093 43 R CB 0.218 30.544 30.300 0.043 0.000 1.583 43 R HN 0.268 nan 8.270 nan 0.000 0.535 44 G N 0.159 108.991 108.800 0.054 0.000 2.535 44 G HA2 0.452 4.409 3.960 -0.004 0.000 0.303 44 G HA3 0.452 4.409 3.960 -0.004 0.000 0.303 44 G C -0.360 174.594 174.900 0.089 0.000 1.237 44 G CA -0.910 44.227 45.100 0.061 0.000 0.986 44 G HN 0.227 nan 8.290 nan 0.000 0.494 45 L N -0.027 121.259 121.223 0.104 0.000 2.380 45 L HA 0.363 4.700 4.340 -0.004 0.000 0.273 45 L C 0.379 177.372 176.870 0.206 0.000 1.138 45 L CA 0.016 54.953 54.840 0.161 0.000 0.832 45 L CB 0.974 43.138 42.059 0.176 0.000 1.124 45 L HN 0.528 nan 8.230 nan 0.000 0.454 46 E N 2.395 122.735 120.200 0.233 0.000 2.216 46 E HA 0.145 4.492 4.350 -0.004 0.000 0.260 46 E C -1.578 175.227 176.600 0.342 0.000 0.880 46 E CA -0.768 55.799 56.400 0.279 0.000 0.765 46 E CB 1.184 31.029 29.700 0.242 0.000 1.174 46 E HN 0.478 nan 8.360 nan 0.000 0.417 47 W N 7.209 128.653 121.300 0.239 0.000 2.356 47 W HA 0.143 4.801 4.660 -0.003 0.000 0.311 47 W C 0.295 176.975 176.519 0.267 0.000 1.328 47 W CA 0.007 57.499 57.345 0.246 0.000 1.251 47 W CB 0.604 30.224 29.460 0.267 0.000 1.280 47 W HN 0.707 nan 8.180 nan 0.000 0.524 48 M N 4.599 123.911 119.600 -0.480 0.000 2.557 48 M HA 0.360 4.838 4.480 -0.004 0.000 0.262 48 M C 1.070 176.931 176.300 -0.732 0.000 1.168 48 M CA 1.044 56.078 55.300 -0.444 0.000 1.194 48 M CB -0.106 32.179 32.600 -0.525 0.000 1.311 48 M HN 0.505 nan 8.290 nan 0.000 0.489 49 G N -0.822 107.228 108.800 -1.251 0.000 2.322 49 G HA2 0.503 4.461 3.960 -0.004 0.000 0.295 49 G HA3 0.503 4.461 3.960 -0.004 0.000 0.295 49 G C -1.694 172.942 174.900 -0.440 0.000 1.369 49 G CA -0.297 44.243 45.100 -0.933 0.000 0.821 49 G HN 0.398 nan 8.290 nan 0.000 0.536 50 G N -2.206 106.548 108.800 -0.076 0.000 2.682 50 G HA2 0.817 4.775 3.960 -0.004 0.000 0.290 50 G HA3 0.817 4.775 3.960 -0.004 0.000 0.290 50 G C -1.773 173.134 174.900 0.012 0.000 1.425 50 G CA 0.041 45.185 45.100 0.073 0.000 0.807 50 G HN 1.820 nan 8.290 nan 0.000 0.482 51 V N -0.009 119.917 119.914 0.020 0.000 2.808 51 V HA 0.651 4.769 4.120 -0.004 0.000 0.308 51 V C -1.139 174.932 176.094 -0.040 0.000 1.099 51 V CA -0.912 61.382 62.300 -0.010 0.000 0.920 51 V CB 1.724 33.565 31.823 0.030 0.000 1.014 51 V HN 0.655 nan 8.190 nan 0.000 0.425 52 I N 8.829 129.373 120.570 -0.043 0.000 2.287 52 I HA 0.352 4.520 4.170 -0.004 0.000 0.290 52 I C -1.629 174.435 176.117 -0.088 0.000 1.069 52 I CA -1.757 59.500 61.300 -0.073 0.000 1.237 52 I CB 1.706 39.678 38.000 -0.047 0.000 1.418 52 I HN 0.517 nan 8.210 nan 0.000 0.481 53 P HA -0.208 nan 4.420 nan 0.000 0.215 53 P C 1.749 179.024 177.300 -0.043 0.000 1.157 53 P CA 0.846 63.878 63.100 -0.113 0.000 0.868 53 P CB 0.250 31.763 31.700 -0.311 0.000 0.788 54 L N -1.216 119.965 121.223 -0.069 0.000 2.187 54 L HA -0.098 4.240 4.340 -0.004 0.000 0.213 54 L C 1.647 178.505 176.870 -0.019 0.000 1.100 54 L CA 1.900 56.720 54.840 -0.034 0.000 0.765 54 L CB -1.154 40.868 42.059 -0.061 0.000 0.904 54 L HN -0.072 nan 8.230 nan 0.000 0.437 55 L N -1.521 119.686 121.223 -0.027 0.000 2.766 55 L HA 0.190 4.528 4.340 -0.004 0.000 0.242 55 L C 0.502 177.370 176.870 -0.003 0.000 1.136 55 L CA 0.197 55.029 54.840 -0.015 0.000 0.933 55 L CB -0.256 41.789 42.059 -0.023 0.000 1.241 55 L HN 0.048 nan 8.230 nan 0.000 0.522 56 T N 1.672 116.228 114.554 0.003 0.000 3.639 56 T HA -0.217 4.130 4.350 -0.004 0.000 0.386 56 T C 0.111 174.815 174.700 0.007 0.000 0.764 56 T CA 0.790 62.900 62.100 0.017 0.000 1.954 56 T CB -1.739 67.147 68.868 0.030 0.000 1.755 56 T HN 0.222 nan 8.240 nan 0.000 0.715 57 I N 2.036 122.601 120.570 -0.008 0.000 2.354 57 I HA 0.320 4.488 4.170 -0.004 0.000 0.286 57 I C 1.092 177.183 176.117 -0.044 0.000 1.007 57 I CA -0.755 60.535 61.300 -0.017 0.000 1.167 57 I CB 1.526 39.518 38.000 -0.013 0.000 1.320 57 I HN 0.344 nan 8.210 nan 0.000 0.458 58 T N 2.040 116.543 114.554 -0.085 0.000 2.912 58 T HA 0.484 4.831 4.350 -0.004 0.000 0.280 58 T C -0.280 174.257 174.700 -0.273 0.000 0.989 58 T CA -0.733 61.228 62.100 -0.230 0.000 0.995 58 T CB 1.905 70.549 68.868 -0.373 0.000 1.077 58 T HN 0.493 nan 8.240 nan 0.000 0.531 59 N N 0.438 118.888 118.700 -0.416 0.000 2.655 59 N HA 0.278 5.015 4.740 -0.004 0.000 0.277 59 N C -2.225 173.182 175.510 -0.173 0.000 1.177 59 N CA -0.591 52.364 53.050 -0.158 0.000 0.882 59 N CB 0.625 39.191 38.487 0.131 0.000 1.481 59 N HN 0.744 nan 8.380 nan 0.000 0.547 60 Y N 0.998 121.391 120.300 0.154 0.000 2.487 60 Y HA 0.751 5.299 4.550 -0.005 0.000 0.337 60 Y C 0.834 176.851 175.900 0.195 0.000 1.076 60 Y CA -1.367 56.776 58.100 0.072 0.000 1.115 60 Y CB 1.680 40.179 38.460 0.065 0.000 1.235 60 Y HN 0.531 nan 8.280 nan 0.000 0.468 61 A N 3.154 126.191 122.820 0.363 0.000 2.425 61 A HA 0.265 4.582 4.320 -0.004 0.000 0.249 61 A C -1.776 175.976 177.584 0.281 0.000 1.084 61 A CA -1.304 50.980 52.037 0.413 0.000 0.781 61 A CB 0.031 19.311 19.000 0.468 0.000 1.019 61 A HN 0.642 nan 8.150 nan 0.000 0.490 62 P HA -0.221 nan 4.420 nan 0.000 0.218 62 P C 1.521 178.836 177.300 0.025 0.000 1.154 62 P CA 1.612 64.778 63.100 0.110 0.000 0.872 62 P CB 0.076 31.827 31.700 0.084 0.000 0.790 63 R N -1.939 118.531 120.500 -0.050 0.000 2.241 63 R HA -0.049 4.289 4.340 -0.004 0.000 0.224 63 R C 1.211 177.196 176.300 -0.525 0.000 1.101 63 R CA 1.174 57.091 56.100 -0.305 0.000 0.995 63 R CB -0.401 29.635 30.300 -0.439 0.000 0.870 63 R HN 0.216 nan 8.270 nan 0.000 0.463 64 F N -1.131 118.837 119.950 0.029 0.000 2.767 64 F HA 0.244 4.769 4.527 -0.003 0.000 0.323 64 F C 0.294 176.043 175.800 -0.085 0.000 1.091 64 F CA -0.671 57.315 58.000 -0.024 0.000 1.192 64 F CB 0.375 39.356 39.000 -0.030 0.000 1.056 64 F HN -0.159 nan 8.300 nan 0.000 0.571 65 Q N 0.769 120.624 119.800 0.091 0.000 2.308 65 Q HA 0.263 4.601 4.340 -0.004 0.000 0.313 65 Q C 1.205 177.182 176.000 -0.038 0.000 1.075 65 Q CA 1.539 57.343 55.803 0.002 0.000 0.995 65 Q CB 0.272 29.056 28.738 0.076 0.000 1.107 65 Q HN 0.579 nan 8.270 nan 0.000 0.380 66 G N 3.100 111.836 108.800 -0.106 0.000 2.213 66 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.226 66 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.226 66 G C 0.552 175.405 174.900 -0.080 0.000 0.992 66 G CA 0.161 45.216 45.100 -0.075 0.000 0.632 66 G HN 0.634 nan 8.290 nan 0.000 0.511 67 R N -0.513 119.938 120.500 -0.082 0.000 2.535 67 R HA 0.564 4.902 4.340 -0.004 0.000 0.323 67 R C 0.244 176.470 176.300 -0.123 0.000 0.979 67 R CA 0.102 56.165 56.100 -0.061 0.000 1.120 67 R CB 1.222 31.536 30.300 0.024 0.000 1.306 67 R HN 0.462 nan 8.270 nan 0.000 0.540 68 I N 0.623 121.049 120.570 -0.240 0.000 2.686 68 I HA 0.364 4.532 4.170 -0.004 0.000 0.295 68 I C -1.519 174.331 176.117 -0.444 0.000 1.114 68 I CA -0.474 60.630 61.300 -0.328 0.000 1.038 68 I CB 2.746 40.540 38.000 -0.343 0.000 1.238 68 I HN -0.094 nan 8.210 nan 0.000 0.420 69 T N 7.562 121.972 114.554 -0.241 0.000 2.928 69 T HA 0.561 4.909 4.350 -0.004 0.000 0.296 69 T C -0.642 174.096 174.700 0.063 0.000 1.000 69 T CA -0.325 61.736 62.100 -0.065 0.000 0.989 69 T CB 1.465 70.304 68.868 -0.048 0.000 1.005 69 T HN 0.314 nan 8.240 nan 0.000 0.442 70 I N 3.459 124.200 120.570 0.284 0.000 2.406 70 I HA 0.571 4.738 4.170 -0.004 0.000 0.290 70 I C 0.338 176.589 176.117 0.223 0.000 0.999 70 I CA -0.641 60.800 61.300 0.234 0.000 1.124 70 I CB 2.005 40.183 38.000 0.298 0.000 1.289 70 I HN 0.728 nan 8.210 nan 0.000 0.441 71 T N 2.236 116.940 114.554 0.251 0.000 2.901 71 T HA 0.889 5.236 4.350 -0.004 0.000 0.293 71 T C -0.780 174.120 174.700 0.332 0.000 1.084 71 T CA -0.971 61.276 62.100 0.246 0.000 1.008 71 T CB 2.262 71.247 68.868 0.196 0.000 1.170 71 T HN 0.662 nan 8.240 nan 0.000 0.509 72 A N 1.074 124.071 122.820 0.295 0.000 2.374 72 A HA 0.674 4.991 4.320 -0.004 0.000 0.305 72 A C -1.252 176.547 177.584 0.358 0.000 1.053 72 A CA -0.687 51.578 52.037 0.380 0.000 0.726 72 A CB 1.487 20.668 19.000 0.301 0.000 1.229 72 A HN 0.841 nan 8.150 nan 0.000 0.431 73 D N 2.003 122.608 120.400 0.343 0.000 2.441 73 D HA 0.322 4.960 4.640 -0.004 0.000 0.231 73 D C 0.955 177.297 176.300 0.069 0.000 1.073 73 D CA -0.379 53.742 54.000 0.202 0.000 0.850 73 D CB 0.950 41.873 40.800 0.205 0.000 1.062 73 D HN 0.540 nan 8.370 nan 0.000 0.524 74 R N 1.140 121.738 120.500 0.164 0.000 2.115 74 R HA -0.072 4.266 4.340 -0.004 0.000 0.230 74 R C 2.110 178.382 176.300 -0.046 0.000 1.111 74 R CA 1.081 57.262 56.100 0.134 0.000 0.976 74 R CB 0.113 30.542 30.300 0.214 0.000 0.870 74 R HN 0.320 nan 8.270 nan 0.000 0.445 75 S N -0.105 115.583 115.700 -0.020 0.000 2.374 75 S HA -0.168 4.300 4.470 -0.004 0.000 0.227 75 S C 1.934 176.479 174.600 -0.091 0.000 1.037 75 S CA 1.945 60.124 58.200 -0.035 0.000 1.024 75 S CB -0.323 62.873 63.200 -0.006 0.000 0.861 75 S HN 0.591 nan 8.310 nan 0.000 0.456 76 T N -2.197 112.272 114.554 -0.143 0.000 3.085 76 T HA 0.341 4.688 4.350 -0.004 0.000 0.264 76 T C 0.412 174.905 174.700 -0.346 0.000 1.019 76 T CA 0.312 62.309 62.100 -0.172 0.000 0.910 76 T CB -0.142 68.671 68.868 -0.091 0.000 1.059 76 T HN 0.097 nan 8.240 nan 0.000 0.542 77 S N 0.954 116.261 115.700 -0.655 0.000 3.614 77 S HA -0.134 4.333 4.470 -0.004 0.000 0.360 77 S C 0.113 174.115 174.600 -0.998 0.000 1.023 77 S CA 0.860 58.240 58.200 -1.366 0.000 1.114 77 S CB -2.128 60.648 63.200 -0.707 0.000 0.907 77 S HN 0.821 nan 8.310 nan 0.000 0.470 78 T N 1.598 115.765 114.554 -0.645 0.000 2.792 78 T HA 0.697 5.044 4.350 -0.004 0.000 0.280 78 T C 0.129 174.751 174.700 -0.130 0.000 0.990 78 T CA 0.110 62.012 62.100 -0.331 0.000 0.960 78 T CB 1.764 70.424 68.868 -0.347 0.000 0.939 78 T HN 0.543 nan 8.240 nan 0.000 0.439 79 A N 3.153 125.958 122.820 -0.024 0.000 2.312 79 A HA 0.821 5.139 4.320 -0.004 0.000 0.328 79 A C -1.444 176.157 177.584 0.028 0.000 1.158 79 A CA -0.622 51.509 52.037 0.157 0.000 0.821 79 A CB 0.618 19.771 19.000 0.255 0.000 1.170 79 A HN 0.835 nan 8.150 nan 0.000 0.490 80 Y N 0.630 121.133 120.300 0.339 0.000 2.376 80 Y HA 0.517 5.063 4.550 -0.007 0.000 0.340 80 Y C -0.325 175.532 175.900 -0.071 0.000 0.965 80 Y CA -0.759 57.434 58.100 0.154 0.000 1.078 80 Y CB 2.118 40.606 38.460 0.046 0.000 1.193 80 Y HN 0.596 nan 8.280 nan 0.000 0.452 81 L N 3.886 124.830 121.223 -0.464 0.000 2.287 81 L HA 0.521 4.858 4.340 -0.004 0.000 0.287 81 L C -0.667 175.901 176.870 -0.503 0.000 1.022 81 L CA -0.667 53.631 54.840 -0.903 0.000 0.814 81 L CB 1.339 42.146 42.059 -2.087 0.000 1.217 81 L HN 0.730 nan 8.230 nan 0.000 0.420 82 E N 4.570 124.569 120.200 -0.335 0.000 2.165 82 E HA 0.471 4.819 4.350 -0.004 0.000 0.266 82 E C -1.888 174.555 176.600 -0.260 0.000 0.889 82 E CA -0.795 55.453 56.400 -0.253 0.000 0.756 82 E CB 1.595 31.197 29.700 -0.163 0.000 1.131 82 E HN 0.653 nan 8.360 nan 0.000 0.411 83 L N 4.833 125.900 121.223 -0.260 0.000 2.343 83 L HA 0.442 4.779 4.340 -0.004 0.000 0.278 83 L C -1.125 175.657 176.870 -0.147 0.000 0.996 83 L CA -0.219 54.491 54.840 -0.216 0.000 0.831 83 L CB 1.358 43.258 42.059 -0.266 0.000 1.232 83 L HN 0.543 nan 8.230 nan 0.000 0.413 84 N N 1.658 120.295 118.700 -0.105 0.000 2.478 84 N HA 0.479 5.217 4.740 -0.004 0.000 0.275 84 N C -0.183 175.300 175.510 -0.045 0.000 1.221 84 N CA -0.577 52.427 53.050 -0.076 0.000 0.979 84 N CB 0.946 39.390 38.487 -0.072 0.000 1.202 84 N HN 0.546 nan 8.380 nan 0.000 0.564 85 S N -0.113 115.564 115.700 -0.037 0.000 3.447 85 S HA -0.168 4.300 4.470 -0.004 0.000 0.371 85 S C -0.059 174.538 174.600 -0.005 0.000 0.951 85 S CA 0.084 58.272 58.200 -0.020 0.000 1.269 85 S CB -1.540 61.652 63.200 -0.013 0.000 0.919 85 S HN 0.319 nan 8.310 nan 0.000 0.516 86 L N 0.839 122.054 121.223 -0.013 0.000 2.483 86 L HA 0.300 4.637 4.340 -0.004 0.000 0.276 86 L C 0.819 177.700 176.870 0.018 0.000 1.213 86 L CA 0.319 55.161 54.840 0.003 0.000 0.843 86 L CB 0.315 42.366 42.059 -0.013 0.000 1.107 86 L HN 0.347 nan 8.230 nan 0.000 0.487 87 R N 2.133 122.655 120.500 0.038 0.000 2.888 87 R HA 0.400 4.737 4.340 -0.004 0.000 0.264 87 R C -2.084 174.247 176.300 0.051 0.000 1.045 87 R CA -1.704 54.419 56.100 0.039 0.000 0.962 87 R CB -0.379 29.945 30.300 0.039 0.000 1.210 87 R HN 0.141 nan 8.270 nan 0.000 0.479 88 P HA -0.130 nan 4.420 nan 0.000 0.219 88 P C -0.102 177.232 177.300 0.058 0.000 1.146 88 P CA 1.137 64.268 63.100 0.051 0.000 0.808 88 P CB 0.292 32.020 31.700 0.048 0.000 0.779 89 E N -0.759 119.478 120.200 0.062 0.000 2.418 89 E HA -0.106 4.242 4.350 -0.004 0.000 0.197 89 E C 1.242 177.903 176.600 0.101 0.000 1.026 89 E CA 0.686 57.128 56.400 0.071 0.000 0.862 89 E CB -0.784 28.954 29.700 0.063 0.000 0.799 89 E HN 0.329 nan 8.360 nan 0.000 0.518 90 D N 0.420 120.892 120.400 0.120 0.000 2.347 90 D HA -0.038 4.599 4.640 -0.004 0.000 0.215 90 D C 0.024 176.441 176.300 0.194 0.000 0.976 90 D CA 0.526 54.635 54.000 0.181 0.000 0.884 90 D CB -0.139 40.762 40.800 0.168 0.000 0.915 90 D HN 0.040 nan 8.370 nan 0.000 0.526 91 T N 1.620 116.245 114.554 0.119 0.000 2.792 91 T HA 0.367 4.715 4.350 -0.004 0.000 0.286 91 T C 0.254 175.009 174.700 0.091 0.000 0.970 91 T CA 0.160 62.318 62.100 0.097 0.000 1.187 91 T CB 0.462 69.357 68.868 0.045 0.000 0.915 91 T HN 0.177 nan 8.240 nan 0.000 0.529 92 A N 3.375 126.270 122.820 0.125 0.000 2.490 92 A HA 0.602 4.920 4.320 -0.004 0.000 0.292 92 A C -1.142 176.470 177.584 0.047 0.000 1.047 92 A CA -0.830 51.216 52.037 0.016 0.000 0.632 92 A CB 0.780 19.683 19.000 -0.161 0.000 1.323 92 A HN 0.534 nan 8.150 nan 0.000 0.448 93 V N 0.852 120.728 119.914 -0.064 0.000 2.465 93 V HA 0.455 4.573 4.120 -0.004 0.000 0.279 93 V C -1.192 174.785 176.094 -0.196 0.000 1.045 93 V CA -0.059 62.183 62.300 -0.095 0.000 0.938 93 V CB 0.673 32.368 31.823 -0.213 0.000 0.986 93 V HN 0.634 nan 8.190 nan 0.000 0.467 94 Y N 4.219 124.433 120.300 -0.145 0.000 2.342 94 Y HA 0.544 5.092 4.550 -0.004 0.000 0.338 94 Y C -0.231 175.698 175.900 0.048 0.000 0.965 94 Y CA -0.808 57.304 58.100 0.020 0.000 1.159 94 Y CB 0.890 39.373 38.460 0.038 0.000 1.157 94 Y HN 0.525 nan 8.280 nan 0.000 0.486 95 Y N 2.086 122.595 120.300 0.348 0.000 2.334 95 Y HA 0.465 5.014 4.550 -0.002 0.000 0.328 95 Y C 0.580 176.500 175.900 0.035 0.000 1.130 95 Y CA -1.041 57.221 58.100 0.270 0.000 1.163 95 Y CB 1.035 39.738 38.460 0.405 0.000 1.207 95 Y HN 0.688 nan 8.280 nan 0.000 0.471 96 c N 1.081 119.566 118.600 -0.192 0.000 2.366 96 c HA 0.996 5.563 4.570 -0.004 0.000 0.345 96 c C -0.134 173.596 174.090 -0.601 0.000 1.209 96 c CA -0.725 55.062 56.329 -0.902 0.000 2.050 96 c CB 0.089 41.779 42.510 -1.367 0.000 2.359 96 c HN 0.999 nan 8.230 nan 0.000 0.527 97 A N 2.976 125.294 122.820 -0.837 0.000 2.517 97 A HA 0.828 5.145 4.320 -0.004 0.000 0.297 97 A C -0.766 176.377 177.584 -0.734 0.000 1.050 97 A CA -0.559 50.890 52.037 -0.980 0.000 0.694 97 A CB 1.195 19.090 19.000 -1.843 0.000 1.277 97 A HN 1.101 nan 8.150 nan 0.000 0.400 98 R N 1.420 121.663 120.500 -0.427 0.000 2.711 98 R HA 0.510 4.848 4.340 -0.004 0.000 0.284 98 R C 0.027 176.304 176.300 -0.038 0.000 0.968 98 R CA -0.437 55.556 56.100 -0.179 0.000 0.924 98 R CB 1.121 31.380 30.300 -0.068 0.000 1.162 98 R HN 0.905 nan 8.270 nan 0.000 0.465 99 E N 1.862 122.087 120.200 0.042 0.000 2.404 99 E HA 0.223 4.570 4.350 -0.004 0.000 0.261 99 E C -0.067 176.493 176.600 -0.066 0.000 1.074 99 E CA -0.551 55.872 56.400 0.039 0.000 0.917 99 E CB 0.681 30.418 29.700 0.062 0.000 0.965 99 E HN 0.671 nan 8.360 nan 0.000 0.433 100 G N 0.885 109.606 108.800 -0.133 0.000 2.557 100 G HA2 0.448 4.406 3.960 -0.004 0.000 0.292 100 G HA3 0.448 4.406 3.960 -0.004 0.000 0.292 100 G C -0.514 174.295 174.900 -0.151 0.000 1.237 100 G CA -0.198 44.795 45.100 -0.178 0.000 0.978 100 G HN 0.679 nan 8.290 nan 0.000 0.498 101 T N -3.746 110.738 114.554 -0.117 0.000 2.908 101 T HA 0.705 5.052 4.350 -0.004 0.000 0.290 101 T C 0.507 175.184 174.700 -0.038 0.000 1.034 101 T CA 0.156 62.202 62.100 -0.090 0.000 1.010 101 T CB 1.171 69.967 68.868 -0.119 0.000 1.068 101 T HN 0.935 nan 8.240 nan 0.000 0.481 109 K N 4.068 124.526 120.400 0.097 0.000 2.436 109 K HA 0.250 4.567 4.320 -0.004 0.000 0.282 109 K C -1.795 174.866 176.600 0.100 0.000 1.044 109 K CA -1.043 55.303 56.287 0.099 0.000 1.028 109 K CB 0.600 33.130 32.500 0.050 0.000 0.919 109 K HN 0.216 nan 8.250 nan 0.000 0.474 110 P HA -0.074 nan 4.420 nan 0.000 0.266 110 P C 0.232 177.558 177.300 0.042 0.000 1.195 110 P CA 0.332 63.516 63.100 0.139 0.000 0.768 110 P CB 0.357 32.210 31.700 0.255 0.000 0.838 111 I N -1.770 118.797 120.570 -0.005 0.000 4.082 111 I HA 0.333 4.501 4.170 -0.004 0.000 0.337 111 I C 1.248 177.326 176.117 -0.064 0.000 1.352 111 I CA 0.317 61.594 61.300 -0.038 0.000 1.097 111 I CB -0.084 37.882 38.000 -0.058 0.000 1.048 111 I HN 0.524 nan 8.210 nan 0.000 0.393 112 G N 2.280 111.050 108.800 -0.049 0.000 3.444 112 G HA2 -0.373 3.585 3.960 -0.004 0.000 0.222 112 G HA3 -0.373 3.585 3.960 -0.004 0.000 0.222 112 G C 0.679 175.465 174.900 -0.192 0.000 1.358 112 G CA 0.198 45.243 45.100 -0.090 0.000 0.880 112 G HN 0.960 nan 8.290 nan 0.000 0.555 113 A N 0.601 123.269 122.820 -0.253 0.000 2.406 113 A HA 0.583 4.901 4.320 -0.004 0.000 0.243 113 A C -0.063 177.371 177.584 -0.251 0.000 1.082 113 A CA 0.213 52.000 52.037 -0.417 0.000 0.786 113 A CB -0.003 18.839 19.000 -0.264 0.000 1.029 113 A HN 0.825 nan 8.150 nan 0.000 0.495 114 F N 1.087 120.986 119.950 -0.086 0.000 2.405 114 F HA 0.448 4.974 4.527 -0.003 0.000 0.358 114 F C 1.205 176.935 175.800 -0.117 0.000 1.151 114 F CA -0.421 57.444 58.000 -0.225 0.000 1.161 114 F CB 0.063 38.775 39.000 -0.479 0.000 1.245 114 F HN 0.617 nan 8.300 nan 0.000 0.545 115 A N 2.586 125.344 122.820 -0.105 0.000 1.984 115 A HA 0.034 4.352 4.320 -0.004 0.000 0.214 115 A C 0.618 178.043 177.584 -0.266 0.000 1.173 115 A CA 0.626 52.510 52.037 -0.255 0.000 0.673 115 A CB -0.254 18.404 19.000 -0.571 0.000 0.830 115 A HN 0.590 nan 8.150 nan 0.000 0.453 116 H N -2.180 116.890 119.070 0.001 0.000 2.466 116 H HA 0.429 4.983 4.556 -0.004 0.000 0.338 116 H C -1.652 173.589 175.328 -0.146 0.000 1.091 116 H CA -0.778 55.279 56.048 0.015 0.000 1.207 116 H CB 0.671 30.400 29.762 -0.056 0.000 1.466 116 H HN 0.441 nan 8.280 nan 0.000 0.493 117 W N 0.719 122.064 121.300 0.075 0.000 2.844 117 W HA 0.495 5.151 4.660 -0.006 0.000 0.340 117 W C 0.682 177.230 176.519 0.049 0.000 1.093 117 W CA -0.791 56.566 57.345 0.020 0.000 1.212 117 W CB 1.436 30.879 29.460 -0.027 0.000 1.422 117 W HN 0.722 nan 8.180 nan 0.000 0.515 118 G N 1.228 110.193 108.800 0.276 0.000 2.651 118 G HA2 0.196 4.153 3.960 -0.004 0.000 0.260 118 G HA3 0.196 4.153 3.960 -0.004 0.000 0.260 118 G C 0.699 175.797 174.900 0.330 0.000 1.216 118 G CA -0.329 44.903 45.100 0.219 0.000 0.913 118 G HN 0.550 nan 8.290 nan 0.000 0.535 119 Q N -0.371 119.559 119.800 0.217 0.000 2.389 119 Q HA 0.248 4.585 4.340 -0.004 0.000 0.204 119 Q C 0.825 176.934 176.000 0.182 0.000 0.944 119 Q CA 1.027 56.953 55.803 0.205 0.000 0.908 119 Q CB -0.070 28.737 28.738 0.114 0.000 1.002 119 Q HN 1.798 nan 8.270 nan 0.000 0.493 120 G N 0.145 108.993 108.800 0.080 0.000 2.697 120 G HA2 -0.107 3.850 3.960 -0.004 0.000 0.686 120 G HA3 -0.107 3.850 3.960 -0.004 0.000 0.686 120 G C -1.007 173.835 174.900 -0.096 0.000 1.179 120 G CA -0.308 44.633 45.100 -0.265 0.000 0.765 120 G HN 0.139 nan 8.290 nan 0.000 0.649 121 T N 2.109 116.627 114.554 -0.061 0.000 2.864 121 T HA 0.495 4.843 4.350 -0.004 0.000 0.299 121 T C 0.103 174.819 174.700 0.026 0.000 1.011 121 T CA -0.436 61.669 62.100 0.008 0.000 0.975 121 T CB 1.404 70.302 68.868 0.050 0.000 0.962 121 T HN 1.036 nan 8.240 nan 0.000 0.448 122 L N 5.564 126.787 121.223 0.001 0.000 2.410 122 L HA 0.516 4.853 4.340 -0.004 0.000 0.273 122 L C -0.731 176.152 176.870 0.021 0.000 1.152 122 L CA 0.217 55.071 54.840 0.022 0.000 0.855 122 L CB 0.485 42.540 42.059 -0.006 0.000 1.129 122 L HN 0.409 nan 8.230 nan 0.000 0.463 123 V N 4.814 124.769 119.914 0.068 0.000 2.376 123 V HA 0.378 4.496 4.120 -0.004 0.000 0.287 123 V C -0.023 176.077 176.094 0.010 0.000 1.015 123 V CA -0.514 61.784 62.300 -0.004 0.000 0.834 123 V CB 1.516 33.275 31.823 -0.107 0.000 1.001 123 V HN 0.871 nan 8.190 nan 0.000 0.428 124 T N 4.772 119.293 114.554 -0.055 0.000 2.767 124 T HA 0.511 4.859 4.350 -0.004 0.000 0.288 124 T C -0.177 174.478 174.700 -0.074 0.000 0.963 124 T CA -0.289 61.756 62.100 -0.091 0.000 1.019 124 T CB 1.469 70.205 68.868 -0.219 0.000 0.923 124 T HN 0.310 nan 8.240 nan 0.000 0.468 125 V N 3.418 123.318 119.914 -0.024 0.000 2.357 125 V HA 0.682 4.800 4.120 -0.004 0.000 0.284 125 V C 0.019 176.138 176.094 0.043 0.000 1.018 125 V CA -0.443 61.870 62.300 0.022 0.000 0.841 125 V CB 1.380 33.224 31.823 0.034 0.000 0.991 125 V HN 0.906 nan 8.190 nan 0.000 0.437 126 S N 2.727 118.492 115.700 0.109 0.000 2.536 126 S HA 0.402 4.870 4.470 -0.004 0.000 0.271 126 S C 0.750 175.505 174.600 0.258 0.000 1.134 126 S CA -0.350 57.950 58.200 0.167 0.000 0.897 126 S CB 2.342 65.661 63.200 0.197 0.000 1.094 126 S HN 0.590 nan 8.310 nan 0.000 0.473 127 S N 2.702 118.503 115.700 0.169 0.000 2.489 127 S HA 0.198 4.665 4.470 -0.004 0.000 0.228 127 S C 0.777 175.470 174.600 0.156 0.000 0.995 127 S CA -0.052 58.225 58.200 0.128 0.000 0.934 127 S CB -0.292 62.949 63.200 0.068 0.000 0.771 127 S HN 0.661 nan 8.310 nan 0.000 0.522 128 L N 3.052 124.385 121.223 0.184 0.000 2.597 128 L HA 0.017 4.354 4.340 -0.004 0.000 0.271 128 L C 1.247 178.209 176.870 0.154 0.000 1.157 128 L CA -0.072 54.837 54.840 0.114 0.000 0.928 128 L CB 0.428 42.497 42.059 0.016 0.000 1.216 128 L HN 0.197 nan 8.230 nan 0.000 0.481 129 E N 2.283 122.555 120.200 0.120 0.000 2.204 129 E HA -0.273 4.074 4.350 -0.004 0.000 0.195 129 E C 1.478 178.112 176.600 0.056 0.000 0.990 129 E CA 0.981 57.459 56.400 0.129 0.000 0.821 129 E CB -0.026 29.722 29.700 0.080 0.000 0.750 129 E HN 0.720 nan 8.360 nan 0.000 0.477 130 H N 0.207 119.214 119.070 -0.105 0.000 2.422 130 H HA -0.116 4.441 4.556 0.002 0.000 0.298 130 H C 1.708 176.861 175.328 -0.291 0.000 1.098 130 H CA 2.035 57.983 56.048 -0.166 0.000 1.315 130 H CB -0.062 29.568 29.762 -0.220 0.000 1.382 130 H HN 0.331 nan 8.280 nan 0.000 0.523 131 H N -2.023 116.913 119.070 -0.225 0.000 2.428 131 H HA -0.059 4.493 4.556 -0.007 0.000 0.296 131 H C 1.721 176.558 175.328 -0.817 0.000 1.062 131 H CA 1.253 57.014 56.048 -0.477 0.000 1.350 131 H CB 0.291 29.778 29.762 -0.458 0.000 1.403 131 H HN 0.545 nan 8.280 nan 0.000 0.533 132 H N -1.034 117.824 119.070 -0.353 0.000 2.476 132 H HA 0.075 4.628 4.556 -0.005 0.000 0.292 132 H C 0.268 175.344 175.328 -0.420 0.000 1.019 132 H CA 0.835 56.686 56.048 -0.330 0.000 1.330 132 H CB 0.619 30.319 29.762 -0.104 0.000 1.451 132 H HN 0.352 nan 8.280 nan 0.000 0.535 133 H N 0.000 119.122 119.070 0.086 0.000 2.539 133 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 133 H CA 0.000 56.064 56.048 0.026 0.000 1.023 133 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 133 H HN 0.000 nan 8.280 nan 0.000 0.496