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 3lhp_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TGXXXLGKPI GAFAHWGQGT LVTVSSL 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 0.000 175.992 176.094 -0.170 0.000 1.182 2 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 2 V CB 0.000 31.341 31.823 -0.803 0.000 1.184 3 Q N 3.651 123.390 119.800 -0.101 0.000 2.337 3 Q HA 0.814 5.154 4.340 0.000 0.000 0.270 3 Q C -1.827 174.151 176.000 -0.036 0.000 1.043 3 Q CA -0.708 55.074 55.803 -0.034 0.000 0.794 3 Q CB 2.243 30.973 28.738 -0.014 0.000 1.281 3 Q HN 0.762 nan 8.270 nan 0.000 0.446 4 L N 3.819 125.037 121.223 -0.007 0.000 2.322 4 L HA 0.671 5.011 4.340 0.000 0.000 0.281 4 L C -0.679 176.193 176.870 0.003 0.000 1.014 4 L CA -1.107 53.719 54.840 -0.023 0.000 0.815 4 L CB 1.727 43.758 42.059 -0.047 0.000 1.247 4 L HN 0.422 nan 8.230 nan 0.000 0.421 5 V N 0.171 120.077 119.914 -0.012 0.000 2.531 5 V HA 0.556 4.676 4.120 0.000 0.000 0.301 5 V C -0.533 175.567 176.094 0.010 0.000 1.034 5 V CA -0.704 61.601 62.300 0.008 0.000 0.865 5 V CB 1.416 33.240 31.823 0.001 0.000 0.995 5 V HN 0.803 nan 8.190 nan 0.000 0.424 6 Q N 2.224 122.049 119.800 0.041 0.000 2.204 6 Q HA 0.602 4.942 4.340 0.000 0.000 0.254 6 Q C 0.231 176.266 176.000 0.060 0.000 0.981 6 Q CA -0.676 55.169 55.803 0.070 0.000 0.897 6 Q CB 2.101 30.904 28.738 0.107 0.000 1.273 6 Q HN 0.992 nan 8.270 nan 0.000 0.464 7 S N -0.317 115.427 115.700 0.072 0.000 2.608 7 S HA 0.439 4.909 4.470 0.000 0.000 0.261 7 S C 0.425 175.047 174.600 0.036 0.000 1.314 7 S CA -0.662 57.566 58.200 0.046 0.000 0.992 7 S CB 0.489 63.715 63.200 0.043 0.000 0.935 7 S HN 0.707 nan 8.310 nan 0.000 0.564 8 G N -0.562 108.251 108.800 0.022 0.000 2.562 8 G HA2 0.533 4.493 3.960 0.000 0.000 0.275 8 G HA3 0.533 4.493 3.960 0.000 0.000 0.275 8 G C 0.127 175.032 174.900 0.008 0.000 1.196 8 G CA -0.567 44.542 45.100 0.015 0.000 0.908 8 G HN 1.109 nan 8.290 nan 0.000 0.524 9 A N -0.449 122.376 122.820 0.008 0.000 2.507 9 A HA 0.476 4.796 4.320 0.000 0.000 0.235 9 A C 0.330 177.911 177.584 -0.005 0.000 1.070 9 A CA 0.513 52.553 52.037 0.004 0.000 0.768 9 A CB 0.223 19.228 19.000 0.008 0.000 1.011 9 A HN 0.661 nan 8.150 nan 0.000 0.502 10 E N -0.742 119.452 120.200 -0.011 0.000 2.311 10 E HA 0.514 4.864 4.350 0.000 0.000 0.281 10 E C -1.181 175.408 176.600 -0.018 0.000 0.905 10 E CA -0.428 55.959 56.400 -0.022 0.000 0.778 10 E CB 1.872 31.545 29.700 -0.046 0.000 1.240 10 E HN 0.901 nan 8.360 nan 0.000 0.410 11 V N 3.368 123.272 119.914 -0.015 0.000 2.370 11 V HA 0.589 4.710 4.120 0.000 0.000 0.279 11 V C -0.352 175.732 176.094 -0.018 0.000 1.029 11 V CA -0.061 62.233 62.300 -0.010 0.000 0.870 11 V CB 1.308 33.128 31.823 -0.005 0.000 0.984 11 V HN 0.355 nan 8.190 nan 0.000 0.451 12 K N 4.020 124.409 120.400 -0.018 0.000 2.375 12 K HA 0.886 5.207 4.320 0.000 0.000 0.249 12 K C -0.115 176.476 176.600 -0.016 0.000 0.942 12 K CA -0.616 55.656 56.287 -0.025 0.000 0.806 12 K CB 2.034 34.509 32.500 -0.042 0.000 1.227 12 K HN 0.998 nan 8.250 nan 0.000 0.430 13 R N 1.687 122.176 120.500 -0.017 0.000 2.528 13 R HA 0.437 4.778 4.340 0.000 0.000 0.271 13 R C -2.467 173.826 176.300 -0.012 0.000 1.056 13 R CA -1.595 54.498 56.100 -0.012 0.000 1.117 13 R CB -1.027 29.265 30.300 -0.012 0.000 1.085 13 R HN 0.344 nan 8.270 nan 0.000 0.530 14 P HA 0.178 nan 4.420 nan 0.000 0.265 14 P C 0.896 178.190 177.300 -0.011 0.000 1.193 14 P CA 1.788 64.885 63.100 -0.005 0.000 0.765 14 P CB 1.051 32.750 31.700 -0.000 0.000 0.823 15 G N 0.524 109.316 108.800 -0.014 0.000 2.241 15 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 15 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 15 G C 0.742 175.625 174.900 -0.028 0.000 0.998 15 G CA 0.219 45.307 45.100 -0.018 0.000 0.621 15 G HN 0.889 nan 8.290 nan 0.000 0.519 16 S N -0.129 115.552 115.700 -0.032 0.000 2.600 16 S HA 0.860 5.330 4.470 0.000 0.000 0.265 16 S C 0.595 175.159 174.600 -0.060 0.000 1.325 16 S CA 1.334 59.508 58.200 -0.044 0.000 1.002 16 S CB 0.405 63.580 63.200 -0.043 0.000 0.921 16 S HN 2.042 nan 8.310 nan 0.000 0.554 17 S N -0.031 115.625 115.700 -0.073 0.000 2.565 17 S HA 0.743 5.213 4.470 0.000 0.000 0.290 17 S C -0.288 174.238 174.600 -0.123 0.000 1.150 17 S CA -0.701 57.438 58.200 -0.101 0.000 1.058 17 S CB 0.952 64.092 63.200 -0.100 0.000 1.032 17 S HN 1.508 nan 8.310 nan 0.000 0.510 18 V N 2.162 121.972 119.914 -0.173 0.000 2.680 18 V HA 0.818 4.938 4.120 0.000 0.000 0.309 18 V C -0.644 175.302 176.094 -0.247 0.000 1.052 18 V CA -0.182 61.994 62.300 -0.207 0.000 0.908 18 V CB 1.932 33.596 31.823 -0.266 0.000 1.001 18 V HN 0.849 nan 8.190 nan 0.000 0.431 19 T N 6.016 120.449 114.554 -0.201 0.000 2.864 19 T HA 0.486 4.836 4.350 0.000 0.000 0.310 19 T C -0.588 174.014 174.700 -0.163 0.000 1.040 19 T CA -0.253 61.736 62.100 -0.186 0.000 0.977 19 T CB 1.114 69.917 68.868 -0.108 0.000 0.976 19 T HN 0.516 nan 8.240 nan 0.000 0.459 20 V N 2.836 122.574 119.914 -0.293 0.000 2.439 20 V HA 0.777 4.897 4.120 0.000 0.000 0.282 20 V C 0.693 176.759 176.094 -0.047 0.000 1.039 20 V CA -0.601 61.561 62.300 -0.229 0.000 0.913 20 V CB 1.175 32.747 31.823 -0.417 0.000 0.983 20 V HN 1.088 nan 8.190 nan 0.000 0.460 21 S N 2.287 118.053 115.700 0.110 0.000 2.549 21 S HA 0.690 5.160 4.470 0.000 0.000 0.297 21 S C -0.370 174.310 174.600 0.134 0.000 1.115 21 S CA -0.542 57.690 58.200 0.053 0.000 1.059 21 S CB 1.431 64.658 63.200 0.045 0.000 1.046 21 S HN 1.020 nan 8.310 nan 0.000 0.506 22 c N 3.420 122.018 118.600 -0.004 0.000 2.620 22 c HA 0.673 5.243 4.570 0.000 0.000 0.356 22 c C -0.843 173.175 174.090 -0.121 0.000 1.082 22 c CA -0.788 55.514 56.329 -0.045 0.000 1.293 22 c CB -0.193 42.205 42.510 -0.188 0.000 1.836 22 c HN 0.910 nan 8.230 nan 0.000 0.453 23 K N 4.549 124.886 120.400 -0.105 0.000 2.240 23 K HA 0.672 4.992 4.320 0.000 0.000 0.271 23 K C 0.152 176.692 176.600 -0.100 0.000 1.018 23 K CA -0.106 56.102 56.287 -0.131 0.000 0.874 23 K CB 1.425 33.856 32.500 -0.115 0.000 1.098 23 K HN 0.894 nan 8.250 nan 0.000 0.458 24 A N 3.141 125.899 122.820 -0.103 0.000 2.451 24 A HA 0.237 4.558 4.320 0.000 0.000 0.266 24 A C -0.558 176.974 177.584 -0.086 0.000 1.119 24 A CA -0.198 51.812 52.037 -0.046 0.000 0.786 24 A CB 0.213 19.279 19.000 0.110 0.000 1.061 24 A HN 0.667 nan 8.150 nan 0.000 0.503 25 S N 1.865 117.527 115.700 -0.064 0.000 2.437 25 S HA 0.759 5.230 4.470 0.000 0.000 0.305 25 S C 0.581 175.150 174.600 -0.051 0.000 1.109 25 S CA 0.089 58.254 58.200 -0.057 0.000 1.099 25 S CB 1.099 64.273 63.200 -0.043 0.000 1.004 25 S HN 2.280 nan 8.310 nan 0.000 0.475 26 G N 1.941 110.716 108.800 -0.042 0.000 2.782 26 G HA2 0.364 4.324 3.960 0.000 0.000 0.228 26 G HA3 0.364 4.324 3.960 0.000 0.000 0.228 26 G C 0.305 175.188 174.900 -0.029 0.000 1.372 26 G CA -0.277 44.801 45.100 -0.035 0.000 0.862 26 G HN 2.038 nan 8.290 nan 0.000 0.547 27 G N -1.646 107.138 108.800 -0.027 0.000 2.916 27 G HA2 0.290 4.250 3.960 0.000 0.000 0.533 27 G HA3 0.290 4.250 3.960 0.000 0.000 0.533 27 G C 0.460 175.402 174.900 0.070 0.000 1.516 27 G CA 0.991 46.083 45.100 -0.012 0.000 0.944 27 G HN 2.414 nan 8.290 nan 0.000 0.555 28 S N -0.918 114.861 115.700 0.131 0.000 2.586 28 S HA 0.710 5.181 4.470 0.000 0.000 0.274 28 S C 0.693 175.492 174.600 0.332 0.000 1.281 28 S CA 0.549 58.887 58.200 0.229 0.000 1.035 28 S CB 1.161 64.532 63.200 0.284 0.000 0.962 28 S HN 1.437 nan 8.310 nan 0.000 0.512 29 F N 3.320 123.334 119.950 0.107 0.000 2.531 29 F HA 0.289 4.817 4.527 0.002 0.000 0.273 29 F C 2.396 178.221 175.800 0.042 0.000 0.960 29 F CA 0.988 59.034 58.000 0.076 0.000 1.207 29 F CB -0.772 38.242 39.000 0.023 0.000 1.012 29 F HN 0.667 nan 8.300 nan 0.000 0.738 30 S N 0.064 115.804 115.700 0.066 0.000 2.387 30 S HA -0.237 4.233 4.470 0.000 0.000 0.230 30 S C 1.772 176.230 174.600 -0.237 0.000 1.035 30 S CA 2.535 60.689 58.200 -0.076 0.000 1.014 30 S CB -1.552 61.661 63.200 0.022 0.000 0.836 30 S HN 0.487 nan 8.310 nan 0.000 0.466 31 T N -2.998 111.377 114.554 -0.298 0.000 3.054 31 T HA 0.450 4.800 4.350 0.000 0.000 0.255 31 T C -0.035 174.291 174.700 -0.623 0.000 1.035 31 T CA -0.471 61.357 62.100 -0.453 0.000 0.941 31 T CB -0.323 68.217 68.868 -0.546 0.000 1.026 31 T HN 0.362 nan 8.240 nan 0.000 0.533 32 Y N 1.474 121.685 120.300 -0.150 0.000 2.377 32 Y HA 0.649 5.199 4.550 -0.000 0.000 0.339 32 Y C 0.499 176.311 175.900 -0.146 0.000 1.011 32 Y CA -1.635 56.399 58.100 -0.111 0.000 1.093 32 Y CB 1.434 39.851 38.460 -0.073 0.000 1.201 32 Y HN 0.175 nan 8.280 nan 0.000 0.455 33 A N 4.400 127.274 122.820 0.090 0.000 2.491 33 A HA 0.339 4.659 4.320 0.000 0.000 0.261 33 A C -0.776 176.803 177.584 -0.009 0.000 1.101 33 A CA -0.219 51.838 52.037 0.033 0.000 0.772 33 A CB -0.214 18.844 19.000 0.096 0.000 1.043 33 A HN 0.809 nan 8.150 nan 0.000 0.501 34 L N 3.365 124.532 121.223 -0.093 0.000 2.287 34 L HA 0.517 4.857 4.340 0.000 0.000 0.287 34 L C -0.039 176.692 176.870 -0.232 0.000 1.022 34 L CA 0.079 54.795 54.840 -0.207 0.000 0.814 34 L CB 1.418 43.332 42.059 -0.241 0.000 1.217 34 L HN 0.641 nan 8.230 nan 0.000 0.420 35 S N 3.180 118.637 115.700 -0.404 0.000 2.537 35 S HA 0.539 5.009 4.470 0.000 0.000 0.301 35 S C -1.347 172.876 174.600 -0.628 0.000 1.092 35 S CA -0.394 57.581 58.200 -0.376 0.000 1.048 35 S CB 1.026 64.072 63.200 -0.257 0.000 1.053 35 S HN 0.526 nan 8.310 nan 0.000 0.501 36 W N 1.199 122.286 121.300 -0.355 0.000 2.512 36 W HA 0.696 5.355 4.660 -0.001 0.000 0.335 36 W C -0.750 175.595 176.519 -0.289 0.000 1.088 36 W CA -0.426 56.757 57.345 -0.270 0.000 1.236 36 W CB 1.186 30.524 29.460 -0.204 0.000 1.307 36 W HN 0.270 nan 8.180 nan 0.000 0.567 37 V N 3.464 123.471 119.914 0.155 0.000 2.752 37 V HA 0.459 4.579 4.120 0.000 0.000 0.302 37 V C -0.419 175.834 176.094 0.265 0.000 1.133 37 V CA -1.236 61.182 62.300 0.196 0.000 0.919 37 V CB 1.815 33.805 31.823 0.278 0.000 1.026 37 V HN 0.632 nan 8.190 nan 0.000 0.429 38 R N 3.532 124.106 120.500 0.124 0.000 2.902 38 R HA 0.871 5.211 4.340 0.000 0.000 0.258 38 R C -0.912 175.403 176.300 0.025 0.000 1.071 38 R CA -0.919 55.119 56.100 -0.104 0.000 1.024 38 R CB 2.258 32.191 30.300 -0.613 0.000 1.184 38 R HN 0.591 nan 8.270 nan 0.000 0.492 39 Q N 1.252 121.019 119.800 -0.056 0.000 2.526 39 Q HA 0.371 4.712 4.340 0.000 0.000 0.238 39 Q C -1.453 174.536 176.000 -0.018 0.000 0.866 39 Q CA -0.456 55.373 55.803 0.042 0.000 0.801 39 Q CB 2.007 30.855 28.738 0.183 0.000 1.380 39 Q HN 0.865 nan 8.270 nan 0.000 0.446 40 A N 4.369 127.179 122.820 -0.015 0.000 2.466 40 A HA 0.430 4.750 4.320 0.000 0.000 0.238 40 A C -2.233 175.361 177.584 0.017 0.000 1.074 40 A CA -0.842 51.192 52.037 -0.005 0.000 0.774 40 A CB -0.235 18.774 19.000 0.015 0.000 1.015 40 A HN 0.539 nan 8.150 nan 0.000 0.498 41 P HA 0.105 nan 4.420 nan 0.000 0.257 41 P C 1.009 178.324 177.300 0.025 0.000 1.162 41 P CA 2.212 65.326 63.100 0.023 0.000 0.762 41 P CB 0.185 31.898 31.700 0.021 0.000 0.753 42 G N 2.337 111.154 108.800 0.028 0.000 2.166 42 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 42 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 42 G C 0.352 175.268 174.900 0.027 0.000 0.986 42 G CA 0.023 45.138 45.100 0.025 0.000 0.683 42 G HN 0.558 nan 8.290 nan 0.000 0.527 43 R N -0.657 119.863 120.500 0.033 0.000 3.006 43 R HA 0.632 4.973 4.340 0.000 0.000 0.235 43 R C 0.982 177.309 176.300 0.045 0.000 1.362 43 R CA -0.426 55.697 56.100 0.037 0.000 1.067 43 R CB 0.562 30.885 30.300 0.038 0.000 1.396 43 R HN 0.248 nan 8.270 nan 0.000 0.504 44 G N 0.525 109.356 108.800 0.052 0.000 2.606 44 G HA2 0.297 4.257 3.960 0.000 0.000 0.252 44 G HA3 0.297 4.257 3.960 0.000 0.000 0.252 44 G C -0.106 174.850 174.900 0.093 0.000 1.206 44 G CA -0.655 44.483 45.100 0.064 0.000 0.861 44 G HN 0.253 nan 8.290 nan 0.000 0.561 45 L N 0.534 121.824 121.223 0.111 0.000 2.426 45 L HA 0.310 4.651 4.340 0.000 0.000 0.271 45 L C 0.358 177.352 176.870 0.206 0.000 1.169 45 L CA 0.132 55.076 54.840 0.173 0.000 0.836 45 L CB 0.629 42.804 42.059 0.194 0.000 1.112 45 L HN 0.702 nan 8.230 nan 0.000 0.465 46 E N 1.963 122.312 120.200 0.247 0.000 2.278 46 E HA 0.191 4.542 4.350 0.000 0.000 0.272 46 E C -1.618 175.209 176.600 0.379 0.000 0.890 46 E CA -0.881 55.699 56.400 0.299 0.000 0.770 46 E CB 1.248 31.102 29.700 0.257 0.000 1.212 46 E HN 0.443 nan 8.360 nan 0.000 0.415 47 W N 4.786 126.242 121.300 0.260 0.000 2.266 47 W HA 0.259 4.921 4.660 0.003 0.000 0.317 47 W C 0.257 176.962 176.519 0.310 0.000 1.310 47 W CA -0.147 57.363 57.345 0.276 0.000 1.207 47 W CB 1.007 30.637 29.460 0.283 0.000 1.199 47 W HN 0.712 nan 8.180 nan 0.000 0.544 48 M N 4.170 123.534 119.600 -0.395 0.000 2.800 48 M HA 0.358 4.838 4.480 0.000 0.000 0.257 48 M C 0.919 176.763 176.300 -0.761 0.000 1.309 48 M CA 1.001 56.063 55.300 -0.398 0.000 1.202 48 M CB 0.373 32.665 32.600 -0.514 0.000 1.273 48 M HN 0.573 nan 8.290 nan 0.000 0.528 49 G N -0.824 107.082 108.800 -1.490 0.000 2.320 49 G HA2 0.459 4.420 3.960 0.000 0.000 0.297 49 G HA3 0.459 4.420 3.960 0.000 0.000 0.297 49 G C -1.546 173.069 174.900 -0.476 0.000 1.344 49 G CA -0.389 44.080 45.100 -1.051 0.000 0.851 49 G HN 0.405 nan 8.290 nan 0.000 0.567 50 G N -2.316 106.483 108.800 -0.002 0.000 2.600 50 G HA2 0.832 4.793 3.960 0.000 0.000 0.293 50 G HA3 0.832 4.793 3.960 0.000 0.000 0.293 50 G C -1.803 173.154 174.900 0.094 0.000 1.408 50 G CA 0.183 45.353 45.100 0.116 0.000 0.782 50 G HN 1.910 nan 8.290 nan 0.000 0.482 51 V N -0.037 119.915 119.914 0.064 0.000 2.891 51 V HA 0.581 4.701 4.120 0.000 0.000 0.304 51 V C -1.172 174.907 176.094 -0.025 0.000 1.171 51 V CA -0.812 61.503 62.300 0.024 0.000 0.943 51 V CB 1.690 33.549 31.823 0.061 0.000 1.037 51 V HN 0.707 nan 8.190 nan 0.000 0.427 52 I N 8.662 129.208 120.570 -0.040 0.000 2.312 52 I HA 0.335 4.506 4.170 0.000 0.000 0.291 52 I C -1.575 174.477 176.117 -0.108 0.000 1.031 52 I CA -1.716 59.528 61.300 -0.092 0.000 1.293 52 I CB 1.828 39.783 38.000 -0.074 0.000 1.403 52 I HN 0.508 nan 8.210 nan 0.000 0.484 53 P HA -0.188 nan 4.420 nan 0.000 0.217 53 P C 1.753 179.018 177.300 -0.058 0.000 1.150 53 P CA 0.701 63.717 63.100 -0.140 0.000 0.832 53 P CB 0.237 31.709 31.700 -0.379 0.000 0.787 54 L N -0.978 120.193 121.223 -0.086 0.000 2.034 54 L HA -0.160 4.180 4.340 0.000 0.000 0.217 54 L C 1.356 178.217 176.870 -0.015 0.000 1.077 54 L CA 2.147 56.962 54.840 -0.043 0.000 0.769 54 L CB -1.081 40.937 42.059 -0.069 0.000 0.890 54 L HN -0.059 nan 8.230 nan 0.000 0.435 55 L N -0.760 120.451 121.223 -0.021 0.000 3.288 55 L HA 0.230 4.571 4.340 0.000 0.000 0.293 55 L C 0.088 176.958 176.870 -0.001 0.000 1.294 55 L CA -0.091 54.745 54.840 -0.006 0.000 1.006 55 L CB 0.035 42.088 42.059 -0.011 0.000 1.407 55 L HN 0.092 nan 8.230 nan 0.000 0.592 56 T N 0.752 115.308 114.554 0.004 0.000 3.626 56 T HA -0.215 4.135 4.350 0.000 0.000 0.393 56 T C 0.295 174.991 174.700 -0.005 0.000 0.765 56 T CA 0.681 62.791 62.100 0.016 0.000 2.006 56 T CB -1.628 67.264 68.868 0.040 0.000 1.739 56 T HN 0.238 nan 8.240 nan 0.000 0.720 57 I N 2.689 123.245 120.570 -0.023 0.000 2.278 57 I HA 0.208 4.378 4.170 0.000 0.000 0.296 57 I C 1.389 177.475 176.117 -0.052 0.000 1.121 57 I CA -0.412 60.867 61.300 -0.034 0.000 1.267 57 I CB 0.472 38.454 38.000 -0.030 0.000 1.447 57 I HN 0.401 nan 8.210 nan 0.000 0.509 58 T N 1.888 116.378 114.554 -0.107 0.000 2.927 58 T HA 0.446 4.796 4.350 0.000 0.000 0.281 58 T C -0.185 174.346 174.700 -0.282 0.000 0.998 58 T CA -0.849 61.112 62.100 -0.232 0.000 1.019 58 T CB 1.944 70.564 68.868 -0.413 0.000 1.061 58 T HN 0.449 nan 8.240 nan 0.000 0.518 59 N N 0.524 119.026 118.700 -0.330 0.000 2.629 59 N HA 0.255 4.995 4.740 0.000 0.000 0.277 59 N C -2.118 173.405 175.510 0.022 0.000 1.188 59 N CA -0.585 52.417 53.050 -0.080 0.000 0.835 59 N CB 0.618 39.220 38.487 0.191 0.000 1.420 59 N HN 0.768 nan 8.380 nan 0.000 0.542 60 Y N 1.123 121.539 120.300 0.194 0.000 2.387 60 Y HA 0.678 5.227 4.550 -0.000 0.000 0.336 60 Y C 0.850 176.908 175.900 0.264 0.000 1.067 60 Y CA -1.575 56.612 58.100 0.145 0.000 1.114 60 Y CB 1.721 40.249 38.460 0.113 0.000 1.208 60 Y HN 0.531 nan 8.280 nan 0.000 0.458 61 A N 4.392 127.490 122.820 0.464 0.000 2.454 61 A HA 0.223 4.543 4.320 0.000 0.000 0.260 61 A C -1.846 175.934 177.584 0.327 0.000 1.106 61 A CA -1.361 50.972 52.037 0.494 0.000 0.780 61 A CB 0.086 19.427 19.000 0.567 0.000 1.044 61 A HN 0.607 nan 8.150 nan 0.000 0.498 62 P HA -0.249 nan 4.420 nan 0.000 0.217 62 P C 1.376 178.701 177.300 0.042 0.000 1.148 62 P CA 1.749 64.929 63.100 0.134 0.000 0.834 62 P CB 0.019 31.779 31.700 0.099 0.000 0.783 63 R N -1.683 118.782 120.500 -0.058 0.000 2.235 63 R HA 0.003 4.343 4.340 0.000 0.000 0.213 63 R C 1.487 177.538 176.300 -0.416 0.000 1.059 63 R CA 1.345 57.286 56.100 -0.266 0.000 0.997 63 R CB -1.260 28.810 30.300 -0.383 0.000 0.884 63 R HN 0.187 nan 8.270 nan 0.000 0.462 64 F N 0.685 120.655 119.950 0.033 0.000 2.717 64 F HA 0.231 4.758 4.527 0.000 0.000 0.295 64 F C 0.670 176.429 175.800 -0.067 0.000 1.117 64 F CA -0.660 57.325 58.000 -0.025 0.000 1.361 64 F CB 0.155 39.123 39.000 -0.052 0.000 1.112 64 F HN -0.065 nan 8.300 nan 0.000 0.594 65 Q N 0.555 120.429 119.800 0.124 0.000 2.269 65 Q HA 0.256 4.597 4.340 0.000 0.000 0.300 65 Q C 1.136 177.148 176.000 0.020 0.000 1.070 65 Q CA 1.380 57.221 55.803 0.064 0.000 0.957 65 Q CB 0.289 29.099 28.738 0.120 0.000 1.131 65 Q HN 0.554 nan 8.270 nan 0.000 0.377 66 G N 2.853 111.638 108.800 -0.025 0.000 2.259 66 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 66 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 66 G C 0.676 175.550 174.900 -0.043 0.000 1.001 66 G CA 0.168 45.255 45.100 -0.022 0.000 0.627 66 G HN 0.623 nan 8.290 nan 0.000 0.501 67 R N -0.582 119.889 120.500 -0.049 0.000 2.419 67 R HA 0.517 4.857 4.340 0.000 0.000 0.235 67 R C 0.696 176.907 176.300 -0.147 0.000 0.899 67 R CA -0.056 56.010 56.100 -0.058 0.000 1.048 67 R CB 1.205 31.519 30.300 0.023 0.000 1.182 67 R HN 0.432 nan 8.270 nan 0.000 0.544 68 I N 1.415 121.827 120.570 -0.264 0.000 2.562 68 I HA 0.297 4.468 4.170 0.000 0.000 0.301 68 I C -0.962 174.824 176.117 -0.552 0.000 1.003 68 I CA -0.435 60.609 61.300 -0.427 0.000 1.127 68 I CB 2.441 40.135 38.000 -0.510 0.000 1.304 68 I HN -0.085 nan 8.210 nan 0.000 0.446 69 T N 7.177 121.515 114.554 -0.361 0.000 2.991 69 T HA 0.535 4.885 4.350 0.000 0.000 0.303 69 T C -0.665 174.031 174.700 -0.008 0.000 1.015 69 T CA -0.316 61.693 62.100 -0.153 0.000 1.007 69 T CB 1.274 70.091 68.868 -0.086 0.000 1.034 69 T HN 0.258 nan 8.240 nan 0.000 0.446 70 I N 3.536 124.246 120.570 0.233 0.000 2.436 70 I HA 0.598 4.769 4.170 0.000 0.000 0.289 70 I C 0.317 176.569 176.117 0.226 0.000 1.010 70 I CA -0.614 60.828 61.300 0.237 0.000 1.098 70 I CB 2.042 40.238 38.000 0.328 0.000 1.266 70 I HN 0.731 nan 8.210 nan 0.000 0.434 71 T N 2.285 116.987 114.554 0.248 0.000 2.883 71 T HA 0.909 5.259 4.350 0.000 0.000 0.296 71 T C -0.870 174.038 174.700 0.345 0.000 1.117 71 T CA -0.955 61.288 62.100 0.238 0.000 1.006 71 T CB 2.264 71.235 68.868 0.172 0.000 1.191 71 T HN 0.677 nan 8.240 nan 0.000 0.508 72 A N 0.860 123.861 122.820 0.301 0.000 2.422 72 A HA 0.674 4.994 4.320 0.000 0.000 0.302 72 A C -1.103 176.686 177.584 0.342 0.000 1.041 72 A CA -0.749 51.510 52.037 0.370 0.000 0.708 72 A CB 1.521 20.713 19.000 0.320 0.000 1.257 72 A HN 0.941 nan 8.150 nan 0.000 0.414 73 D N 1.924 122.536 120.400 0.354 0.000 2.317 73 D HA 0.229 4.869 4.640 0.000 0.000 0.234 73 D C 0.741 177.146 176.300 0.174 0.000 1.112 73 D CA -0.424 53.714 54.000 0.231 0.000 0.840 73 D CB 0.838 41.767 40.800 0.216 0.000 1.078 73 D HN 0.575 nan 8.370 nan 0.000 0.486 74 R N 1.487 122.102 120.500 0.192 0.000 2.092 74 R HA -0.101 4.240 4.340 0.000 0.000 0.231 74 R C 2.199 178.519 176.300 0.033 0.000 1.119 74 R CA 1.228 57.452 56.100 0.208 0.000 0.970 74 R CB -0.033 30.381 30.300 0.191 0.000 0.864 74 R HN 0.489 nan 8.270 nan 0.000 0.440 75 S N 0.190 115.897 115.700 0.012 0.000 2.383 75 S HA -0.110 4.361 4.470 0.000 0.000 0.227 75 S C 1.896 176.444 174.600 -0.087 0.000 1.026 75 S CA 1.558 59.744 58.200 -0.023 0.000 0.981 75 S CB -0.367 62.831 63.200 -0.002 0.000 0.818 75 S HN 0.412 nan 8.310 nan 0.000 0.472 76 T N -1.973 112.509 114.554 -0.120 0.000 3.145 76 T HA 0.357 4.707 4.350 0.000 0.000 0.255 76 T C 0.531 175.024 174.700 -0.346 0.000 1.039 76 T CA 0.262 62.265 62.100 -0.161 0.000 0.928 76 T CB -0.505 68.320 68.868 -0.072 0.000 1.029 76 T HN 0.226 nan 8.240 nan 0.000 0.554 77 S N 1.113 116.421 115.700 -0.654 0.000 3.462 77 S HA -0.149 4.321 4.470 0.000 0.000 0.370 77 S C 0.241 174.162 174.600 -1.132 0.000 1.028 77 S CA 0.966 58.260 58.200 -1.511 0.000 1.119 77 S CB -1.942 60.735 63.200 -0.871 0.000 0.906 77 S HN 0.833 nan 8.310 nan 0.000 0.471 78 T N 1.584 115.793 114.554 -0.575 0.000 2.779 78 T HA 0.693 5.043 4.350 0.000 0.000 0.280 78 T C 0.188 174.821 174.700 -0.111 0.000 0.987 78 T CA 0.071 61.998 62.100 -0.289 0.000 0.966 78 T CB 1.768 70.464 68.868 -0.286 0.000 0.933 78 T HN 0.479 nan 8.240 nan 0.000 0.442 79 A N 3.101 125.875 122.820 -0.077 0.000 2.294 79 A HA 0.846 5.166 4.320 0.000 0.000 0.330 79 A C -1.433 176.078 177.584 -0.121 0.000 1.133 79 A CA -0.657 51.414 52.037 0.055 0.000 0.836 79 A CB 0.720 19.804 19.000 0.139 0.000 1.190 79 A HN 0.850 nan 8.150 nan 0.000 0.492 80 Y N -0.229 120.303 120.300 0.387 0.000 2.421 80 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 80 Y C -0.590 175.306 175.900 -0.007 0.000 0.996 80 Y CA -0.592 57.631 58.100 0.204 0.000 1.046 80 Y CB 2.294 40.797 38.460 0.073 0.000 1.226 80 Y HN 0.608 nan 8.280 nan 0.000 0.445 81 L N 2.932 123.916 121.223 -0.400 0.000 2.319 81 L HA 0.787 5.127 4.340 0.000 0.000 0.281 81 L C -0.473 176.091 176.870 -0.511 0.000 1.005 81 L CA -0.353 53.994 54.840 -0.822 0.000 0.828 81 L CB 1.050 41.968 42.059 -1.901 0.000 1.227 81 L HN 0.765 nan 8.230 nan 0.000 0.415 82 E N 5.971 125.966 120.200 -0.341 0.000 2.133 82 E HA 0.510 4.861 4.350 0.000 0.000 0.274 82 E C -1.440 174.975 176.600 -0.309 0.000 0.930 82 E CA -0.420 55.812 56.400 -0.279 0.000 0.770 82 E CB 1.698 31.288 29.700 -0.184 0.000 1.104 82 E HN 0.739 nan 8.360 nan 0.000 0.403 83 L N 3.724 124.756 121.223 -0.319 0.000 2.319 83 L HA 0.444 4.784 4.340 0.000 0.000 0.281 83 L C -0.898 175.860 176.870 -0.187 0.000 1.005 83 L CA -0.799 53.873 54.840 -0.280 0.000 0.828 83 L CB 1.425 43.270 42.059 -0.355 0.000 1.227 83 L HN 0.588 nan 8.230 nan 0.000 0.415 84 N N 1.544 120.163 118.700 -0.134 0.000 2.477 84 N HA 0.162 4.903 4.740 0.000 0.000 0.284 84 N C 0.131 175.607 175.510 -0.057 0.000 1.182 84 N CA -0.210 52.784 53.050 -0.093 0.000 0.949 84 N CB 1.714 40.151 38.487 -0.083 0.000 1.204 84 N HN 0.578 nan 8.380 nan 0.000 0.526 85 S N 0.028 115.701 115.700 -0.045 0.000 3.608 85 S HA -0.172 4.298 4.470 0.000 0.000 0.382 85 S C -0.032 174.561 174.600 -0.012 0.000 0.945 85 S CA -0.112 58.073 58.200 -0.025 0.000 1.256 85 S CB -1.656 61.534 63.200 -0.016 0.000 0.913 85 S HN 0.401 nan 8.310 nan 0.000 0.518 86 L N 1.245 122.456 121.223 -0.020 0.000 2.482 86 L HA 0.553 4.893 4.340 0.000 0.000 0.273 86 L C 0.992 177.868 176.870 0.011 0.000 1.228 86 L CA 0.790 55.627 54.840 -0.005 0.000 0.827 86 L CB 0.230 42.275 42.059 -0.023 0.000 1.099 86 L HN 0.679 nan 8.230 nan 0.000 0.494 87 R N 1.802 122.320 120.500 0.030 0.000 2.707 87 R HA 0.435 4.775 4.340 0.000 0.000 0.272 87 R C -2.548 173.777 176.300 0.042 0.000 1.011 87 R CA -1.404 54.715 56.100 0.031 0.000 0.893 87 R CB -0.120 30.201 30.300 0.035 0.000 1.233 87 R HN 0.387 nan 8.270 nan 0.000 0.464 88 P HA -0.275 nan 4.420 nan 0.000 0.217 88 P C 0.980 178.310 177.300 0.049 0.000 1.148 88 P CA 1.806 64.928 63.100 0.037 0.000 0.828 88 P CB 0.305 32.021 31.700 0.027 0.000 0.783 89 E N -0.265 119.966 120.200 0.052 0.000 2.333 89 E HA -0.203 4.147 4.350 0.000 0.000 0.198 89 E C 0.645 177.301 176.600 0.093 0.000 1.007 89 E CA 1.045 57.482 56.400 0.062 0.000 0.845 89 E CB -0.752 28.982 29.700 0.056 0.000 0.766 89 E HN 0.235 nan 8.360 nan 0.000 0.507 90 D N 1.192 121.660 120.400 0.114 0.000 2.336 90 D HA -0.001 4.639 4.640 0.000 0.000 0.229 90 D C -0.202 176.216 176.300 0.196 0.000 1.061 90 D CA 0.428 54.536 54.000 0.180 0.000 0.875 90 D CB 0.202 41.102 40.800 0.167 0.000 0.904 90 D HN 0.051 nan 8.370 nan 0.000 0.525 91 T N 1.512 116.136 114.554 0.117 0.000 2.750 91 T HA 0.457 4.807 4.350 0.000 0.000 0.286 91 T C 0.196 174.931 174.700 0.059 0.000 0.911 91 T CA -0.101 62.059 62.100 0.100 0.000 1.130 91 T CB 0.712 69.616 68.868 0.061 0.000 0.873 91 T HN 0.097 nan 8.240 nan 0.000 0.536 92 A N 3.289 126.143 122.820 0.057 0.000 2.564 92 A HA 0.706 5.026 4.320 0.000 0.000 0.291 92 A C -0.957 176.568 177.584 -0.099 0.000 1.102 92 A CA -0.724 51.250 52.037 -0.105 0.000 0.660 92 A CB 0.965 19.769 19.000 -0.326 0.000 1.283 92 A HN 0.494 nan 8.150 nan 0.000 0.430 93 V N 1.055 120.872 119.914 -0.162 0.000 2.461 93 V HA 0.340 4.460 4.120 0.000 0.000 0.275 93 V C -1.224 174.670 176.094 -0.333 0.000 1.047 93 V CA 0.190 62.378 62.300 -0.187 0.000 0.955 93 V CB 0.388 32.069 31.823 -0.236 0.000 0.988 93 V HN 0.619 nan 8.190 nan 0.000 0.471 94 Y N 4.940 125.152 120.300 -0.146 0.000 2.369 94 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 94 Y C -0.204 175.714 175.900 0.029 0.000 0.961 94 Y CA -0.620 57.482 58.100 0.004 0.000 1.186 94 Y CB 0.712 39.185 38.460 0.021 0.000 1.139 94 Y HN 0.526 nan 8.280 nan 0.000 0.494 95 Y N 2.178 122.670 120.300 0.321 0.000 2.323 95 Y HA 0.404 4.954 4.550 0.000 0.000 0.331 95 Y C 0.544 176.465 175.900 0.035 0.000 1.092 95 Y CA -1.157 57.092 58.100 0.249 0.000 1.150 95 Y CB 0.931 39.627 38.460 0.395 0.000 1.200 95 Y HN 0.676 nan 8.280 nan 0.000 0.472 96 c N 1.586 120.093 118.600 -0.155 0.000 2.388 96 c HA 0.955 5.526 4.570 0.000 0.000 0.362 96 c C 0.054 173.764 174.090 -0.634 0.000 1.266 96 c CA -0.663 55.169 56.329 -0.829 0.000 2.028 96 c CB -0.497 41.196 42.510 -1.361 0.000 2.440 96 c HN 0.957 nan 8.230 nan 0.000 0.547 97 A N 4.483 126.757 122.820 -0.910 0.000 2.427 97 A HA 0.834 5.154 4.320 0.000 0.000 0.298 97 A C -0.614 176.452 177.584 -0.863 0.000 1.036 97 A CA -0.552 50.795 52.037 -1.150 0.000 0.701 97 A CB 1.172 18.884 19.000 -2.146 0.000 1.250 97 A HN 1.006 nan 8.150 nan 0.000 0.412 98 R N 1.351 121.565 120.500 -0.475 0.000 2.711 98 R HA 0.382 4.722 4.340 0.000 0.000 0.284 98 R C -0.069 176.258 176.300 0.044 0.000 0.968 98 R CA -0.451 55.543 56.100 -0.177 0.000 0.924 98 R CB 1.437 31.690 30.300 -0.078 0.000 1.162 98 R HN 1.011 nan 8.270 nan 0.000 0.465 99 E N 1.661 121.943 120.200 0.137 0.000 2.418 99 E HA 0.165 4.515 4.350 0.000 0.000 0.261 99 E C -0.330 176.320 176.600 0.084 0.000 1.070 99 E CA -0.372 56.127 56.400 0.165 0.000 0.931 99 E CB 0.725 30.526 29.700 0.168 0.000 0.954 99 E HN 0.655 nan 8.360 nan 0.000 0.439 100 G N 1.021 109.827 108.800 0.009 0.000 2.462 100 G HA2 0.454 4.414 3.960 0.000 0.000 0.319 100 G HA3 0.454 4.414 3.960 0.000 0.000 0.319 100 G C -0.376 174.490 174.900 -0.056 0.000 1.171 100 G CA -0.135 44.938 45.100 -0.046 0.000 0.920 100 G HN 0.713 nan 8.290 nan 0.000 0.499 101 T N -2.647 111.866 114.554 -0.068 0.000 2.949 101 T HA 0.629 4.979 4.350 0.000 0.000 0.287 101 T C 0.001 174.689 174.700 -0.020 0.000 1.034 101 T CA -0.585 61.476 62.100 -0.065 0.000 1.018 101 T CB 1.634 70.426 68.868 -0.126 0.000 1.135 101 T HN 0.336 nan 8.240 nan 0.000 0.532 102 T N 1.604 116.158 114.554 0.000 0.000 2.771 102 T HA 0.626 4.976 4.350 0.000 0.000 0.291 102 T C 0.704 175.407 174.700 0.006 0.000 0.954 102 T CA 0.592 62.694 62.100 0.003 0.000 1.045 102 T CB 0.124 68.998 68.868 0.010 0.000 0.917 102 T HN 1.404 nan 8.240 nan 0.000 0.484 108 G N 2.308 111.187 108.800 0.133 0.000 2.576 108 G HA2 0.280 4.240 3.960 0.000 0.000 0.290 108 G HA3 0.280 4.240 3.960 0.000 0.000 0.290 108 G C -1.945 173.036 174.900 0.136 0.000 1.442 108 G CA -0.907 44.246 45.100 0.089 0.000 0.792 108 G HN 0.597 nan 8.290 nan 0.000 0.491 109 K N 0.869 121.326 120.400 0.095 0.000 2.484 109 K HA 0.228 4.549 4.320 0.000 0.000 0.280 109 K C -2.134 174.538 176.600 0.121 0.000 1.013 109 K CA -0.737 55.612 56.287 0.104 0.000 1.029 109 K CB 0.493 33.027 32.500 0.056 0.000 0.902 109 K HN 0.093 nan 8.250 nan 0.000 0.481 110 P HA 0.013 nan 4.420 nan 0.000 0.275 110 P C 0.154 177.498 177.300 0.074 0.000 1.227 110 P CA -0.005 63.198 63.100 0.173 0.000 0.781 110 P CB 0.461 32.299 31.700 0.229 0.000 0.906 111 I N -1.017 119.578 120.570 0.041 0.000 4.181 111 I HA 0.324 4.494 4.170 0.000 0.000 0.331 111 I C 1.214 177.317 176.117 -0.023 0.000 1.312 111 I CA 0.546 61.847 61.300 0.001 0.000 1.146 111 I CB -0.166 37.824 38.000 -0.018 0.000 1.074 111 I HN 0.548 nan 8.210 nan 0.000 0.402 112 G N 2.325 111.122 108.800 -0.004 0.000 2.990 112 G HA2 -0.367 3.593 3.960 0.000 0.000 0.225 112 G HA3 -0.367 3.593 3.960 0.000 0.000 0.225 112 G C 0.733 175.546 174.900 -0.145 0.000 1.304 112 G CA 0.207 45.279 45.100 -0.046 0.000 0.816 112 G HN 1.013 nan 8.290 nan 0.000 0.528 113 A N 0.786 123.499 122.820 -0.179 0.000 2.561 113 A HA 0.480 4.801 4.320 0.000 0.000 0.234 113 A C 0.224 177.728 177.584 -0.133 0.000 1.055 113 A CA 0.427 52.305 52.037 -0.265 0.000 0.756 113 A CB -0.220 18.695 19.000 -0.142 0.000 0.986 113 A HN 0.852 nan 8.150 nan 0.000 0.505 114 F N 2.030 121.991 119.950 0.019 0.000 2.464 114 F HA 0.329 4.856 4.527 0.001 0.000 0.353 114 F C 1.443 177.259 175.800 0.026 0.000 1.191 114 F CA -0.022 57.935 58.000 -0.071 0.000 1.147 114 F CB 0.510 39.349 39.000 -0.269 0.000 1.294 114 F HN 0.713 nan 8.300 nan 0.000 0.583 115 A N 2.673 125.493 122.820 -0.000 0.000 2.016 115 A HA -0.003 4.317 4.320 0.000 0.000 0.217 115 A C 0.544 177.946 177.584 -0.302 0.000 1.162 115 A CA 0.679 52.574 52.037 -0.238 0.000 0.662 115 A CB -0.168 18.493 19.000 -0.564 0.000 0.812 115 A HN 0.605 nan 8.150 nan 0.000 0.450 116 H N -2.549 116.581 119.070 0.100 0.000 2.529 116 H HA 0.428 4.984 4.556 0.000 0.000 0.348 116 H C -1.740 173.523 175.328 -0.108 0.000 1.079 116 H CA -0.789 55.299 56.048 0.068 0.000 1.198 116 H CB 0.782 30.526 29.762 -0.029 0.000 1.521 116 H HN 0.415 nan 8.280 nan 0.000 0.514 117 W N 0.844 122.191 121.300 0.079 0.000 2.915 117 W HA 0.498 5.158 4.660 -0.001 0.000 0.337 117 W C 0.606 177.154 176.519 0.049 0.000 1.102 117 W CA -0.675 56.683 57.345 0.021 0.000 1.224 117 W CB 1.717 31.160 29.460 -0.029 0.000 1.416 117 W HN 0.727 nan 8.180 nan 0.000 0.503 118 G N 1.283 110.226 108.800 0.238 0.000 2.588 118 G HA2 0.236 4.196 3.960 0.000 0.000 0.281 118 G HA3 0.236 4.196 3.960 0.000 0.000 0.281 118 G C 0.534 175.637 174.900 0.340 0.000 1.236 118 G CA -0.413 44.806 45.100 0.200 0.000 0.969 118 G HN 0.522 nan 8.290 nan 0.000 0.504 119 Q N -0.078 119.860 119.800 0.230 0.000 2.444 119 Q HA 0.232 4.572 4.340 0.000 0.000 0.206 119 Q C 0.798 176.909 176.000 0.185 0.000 0.948 119 Q CA 0.767 56.709 55.803 0.232 0.000 0.946 119 Q CB -0.512 28.305 28.738 0.132 0.000 1.027 119 Q HN 1.697 nan 8.270 nan 0.000 0.513 120 G N 0.607 109.467 108.800 0.101 0.000 2.728 120 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 120 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 120 G C -0.826 174.009 174.900 -0.109 0.000 1.337 120 G CA -0.128 44.772 45.100 -0.333 0.000 0.861 120 G HN 0.266 nan 8.290 nan 0.000 0.597 121 T N 2.319 116.844 114.554 -0.048 0.000 2.809 121 T HA 0.487 4.837 4.350 0.000 0.000 0.284 121 T C 0.100 174.835 174.700 0.058 0.000 0.992 121 T CA -0.530 61.588 62.100 0.029 0.000 0.957 121 T CB 1.668 70.581 68.868 0.075 0.000 0.942 121 T HN 0.993 nan 8.240 nan 0.000 0.439 122 L N 5.551 126.791 121.223 0.028 0.000 2.433 122 L HA 0.417 4.757 4.340 0.000 0.000 0.275 122 L C -0.693 176.219 176.870 0.071 0.000 1.128 122 L CA 0.111 54.981 54.840 0.050 0.000 0.875 122 L CB 0.088 42.160 42.059 0.022 0.000 1.171 122 L HN 0.452 nan 8.230 nan 0.000 0.463 123 V N 4.386 124.384 119.914 0.141 0.000 2.334 123 V HA 0.419 4.540 4.120 0.000 0.000 0.281 123 V C 0.150 176.303 176.094 0.098 0.000 1.016 123 V CA -0.569 61.784 62.300 0.088 0.000 0.832 123 V CB 1.293 33.138 31.823 0.037 0.000 0.999 123 V HN 0.804 nan 8.190 nan 0.000 0.439 124 T N 4.463 119.045 114.554 0.047 0.000 2.743 124 T HA 0.423 4.773 4.350 0.000 0.000 0.292 124 T C -0.052 174.664 174.700 0.026 0.000 0.972 124 T CA -0.351 61.773 62.100 0.040 0.000 0.967 124 T CB 1.330 70.213 68.868 0.026 0.000 0.926 124 T HN 0.348 nan 8.240 nan 0.000 0.459 125 V N 3.667 123.601 119.914 0.034 0.000 2.353 125 V HA 0.421 4.541 4.120 0.000 0.000 0.264 125 V C 0.458 176.563 176.094 0.017 0.000 1.049 125 V CA -0.457 61.856 62.300 0.021 0.000 0.896 125 V CB 0.864 32.703 31.823 0.027 0.000 1.025 125 V HN 0.889 nan 8.190 nan 0.000 0.475 126 S N 3.535 119.240 115.700 0.010 0.000 2.498 126 S HA 0.598 5.068 4.470 0.000 0.000 0.317 126 S C 1.346 175.949 174.600 0.005 0.000 1.090 126 S CA 0.100 58.305 58.200 0.009 0.000 1.089 126 S CB 1.548 64.752 63.200 0.007 0.000 0.997 126 S HN 0.952 nan 8.310 nan 0.000 0.470 127 S N 4.762 120.465 115.700 0.006 0.000 2.399 127 S HA 0.104 4.574 4.470 0.000 0.000 0.231 127 S C 0.905 175.506 174.600 0.002 0.000 1.022 127 S CA 1.079 59.281 58.200 0.004 0.000 0.983 127 S CB -0.654 62.549 63.200 0.005 0.000 0.803 127 S HN 0.715 nan 8.310 nan 0.000 0.480 128 L N 0.000 121.225 121.223 0.003 0.000 2.949 128 L HA 0.000 4.340 4.340 0.000 0.000 0.249 128 L CA 0.000 54.841 54.840 0.002 0.000 0.813 128 L CB 0.000 42.061 42.059 0.003 0.000 0.961 128 L HN 0.000 nan 8.230 nan 0.000 0.502