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 3ohj_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N -1.310 119.914 121.223 0.000 0.000 4.834 6 L HA 0.450 4.790 4.340 -0.000 0.000 0.241 6 L C -0.413 176.457 176.870 -0.000 0.000 1.063 6 L CA -0.682 54.158 54.840 0.000 0.000 0.963 6 L CB 1.029 43.088 42.059 0.000 0.000 1.648 6 L HN 0.159 nan 8.230 nan 0.000 0.392 7 R N 1.676 122.176 120.500 -0.000 0.000 2.092 7 R HA 0.253 4.593 4.340 -0.000 0.000 0.231 7 R C -1.667 174.633 176.300 -0.000 0.000 1.119 7 R CA 1.064 57.164 56.100 -0.000 0.000 0.970 7 R CB -1.253 29.047 30.300 -0.000 0.000 0.864 7 R HN 0.640 nan 8.270 nan 0.000 0.440 8 P HA 0.096 nan 4.420 nan 0.000 0.271 8 P C -0.947 176.353 177.300 -0.000 0.000 1.220 8 P CA 0.101 63.201 63.100 -0.000 0.000 0.768 8 P CB 0.323 32.023 31.700 -0.000 0.000 0.848 9 N N 3.034 121.734 118.700 -0.000 0.000 2.584 9 N HA -0.151 4.589 4.740 -0.000 0.000 0.291 9 N C -1.649 173.861 175.510 0.000 0.000 1.203 9 N CA 0.352 53.402 53.050 0.000 0.000 0.735 9 N CB -0.183 38.304 38.487 0.000 0.000 0.936 9 N HN 0.360 nan 8.380 nan 0.000 0.549 10 P HA 0.139 nan 4.420 nan 0.000 0.272 10 P C 0.503 177.803 177.300 0.000 0.000 1.276 10 P CA 0.528 63.628 63.100 0.000 0.000 0.871 10 P CB 0.282 31.982 31.700 0.000 0.000 1.313 11 G N 1.722 110.522 108.800 0.000 0.000 2.862 11 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.334 11 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.334 11 G C 0.408 175.308 174.900 0.001 0.000 0.154 11 G CA 0.068 45.169 45.100 0.000 0.000 1.240 11 G HN 0.539 nan 8.290 nan 0.000 0.465 12 A N 3.284 126.104 122.820 0.001 0.000 2.524 12 A HA 0.412 4.732 4.320 -0.000 0.000 0.250 12 A C 1.071 178.656 177.584 0.001 0.000 1.078 12 A CA 0.334 52.372 52.037 0.001 0.000 0.761 12 A CB 0.028 19.029 19.000 0.001 0.000 1.012 12 A HN 1.235 nan 8.150 nan 0.000 0.500 13 N N 1.744 120.445 118.700 0.001 0.000 2.445 13 N HA 0.148 4.888 4.740 -0.000 0.000 0.264 13 N C -0.691 174.820 175.510 0.002 0.000 1.227 13 N CA -0.758 52.293 53.050 0.001 0.000 0.963 13 N CB 0.539 39.027 38.487 0.001 0.000 1.188 13 N HN 0.521 nan 8.380 nan 0.000 0.491 14 K N 1.023 121.424 120.400 0.002 0.000 1.913 14 K HA -0.128 4.192 4.320 -0.000 0.000 0.233 14 K C -0.385 176.217 176.600 0.002 0.000 1.243 14 K CA 0.639 56.928 56.287 0.002 0.000 1.381 14 K CB -0.537 31.965 32.500 0.002 0.000 0.859 14 K HN 0.602 nan 8.250 nan 0.000 0.383 15 R N 0.505 121.007 120.500 0.002 0.000 2.075 15 R HA -0.084 4.256 4.340 -0.000 0.000 0.326 15 R C 0.704 177.005 176.300 0.002 0.000 0.932 15 R CA 0.005 56.107 56.100 0.002 0.000 0.602 15 R CB -0.855 29.447 30.300 0.003 0.000 1.793 15 R HN 0.584 nan 8.270 nan 0.000 0.397 16 R N 1.654 122.155 120.500 0.002 0.000 2.075 16 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 16 R C 1.072 177.373 176.300 0.002 0.000 1.114 16 R CA 1.698 57.799 56.100 0.001 0.000 0.972 16 R CB -0.086 30.215 30.300 0.001 0.000 0.869 16 R HN 0.195 nan 8.270 nan 0.000 0.437 17 K N 0.404 120.805 120.400 0.002 0.000 2.884 17 K HA -0.253 4.067 4.320 -0.000 0.000 0.247 17 K C 0.131 176.732 176.600 0.002 0.000 0.951 17 K CA 0.787 57.075 56.287 0.002 0.000 0.706 17 K CB -0.579 31.923 32.500 0.003 0.000 1.240 17 K HN 0.257 nan 8.250 nan 0.000 0.484 18 R N 0.604 121.104 120.500 0.001 0.000 2.476 18 R HA -0.079 4.261 4.340 -0.000 0.000 0.214 18 R C -0.244 176.056 176.300 0.000 0.000 1.196 18 R CA 1.186 57.286 56.100 0.000 0.000 1.172 18 R CB -0.617 29.683 30.300 0.000 0.000 0.796 18 R HN 0.262 nan 8.270 nan 0.000 0.491 19 V N -0.221 119.693 119.914 0.001 0.000 2.299 19 V HA 0.335 4.455 4.120 -0.000 0.000 0.255 19 V C 1.258 177.352 176.094 -0.000 0.000 1.100 19 V CA -0.875 61.425 62.300 0.001 0.000 0.938 19 V CB 0.569 32.393 31.823 0.002 0.000 1.139 19 V HN 0.147 nan 8.190 nan 0.000 0.490 20 G N 4.092 112.891 108.800 -0.002 0.000 2.750 20 G HA2 0.264 4.224 3.960 -0.000 0.000 0.250 20 G HA3 0.264 4.224 3.960 -0.000 0.000 0.250 20 G C 0.330 175.227 174.900 -0.005 0.000 1.230 20 G CA -0.632 44.465 45.100 -0.005 0.000 0.883 20 G HN 0.913 nan 8.290 nan 0.000 0.573 21 R N 0.838 121.332 120.500 -0.011 0.000 2.239 21 R HA 0.379 4.719 4.340 -0.000 0.000 0.332 21 R C 0.178 176.468 176.300 -0.017 0.000 0.988 21 R CA -0.291 55.802 56.100 -0.012 0.000 0.859 21 R CB 0.539 30.829 30.300 -0.017 0.000 1.148 21 R HN 0.536 nan 8.270 nan 0.000 0.482 22 G N 4.454 113.248 108.800 -0.010 0.000 2.313 22 G HA2 0.237 4.197 3.960 -0.000 0.000 0.250 22 G HA3 0.237 4.197 3.960 -0.000 0.000 0.250 22 G C -2.201 172.689 174.900 -0.016 0.000 1.281 22 G CA -0.812 44.281 45.100 -0.011 0.000 0.917 22 G HN 0.534 nan 8.290 nan 0.000 0.501 23 P HA 0.465 nan 4.420 nan 0.000 0.224 23 P C -0.159 177.130 177.300 -0.019 0.000 1.784 23 P CA -0.515 62.566 63.100 -0.031 0.000 1.198 23 P CB 1.204 32.870 31.700 -0.058 0.000 1.654 24 G N 0.797 109.593 108.800 -0.007 0.000 2.864 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.223 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.223 24 G C -0.472 174.433 174.900 0.008 0.000 3.561 24 G CA 0.032 45.131 45.100 -0.001 0.000 0.548 24 G HN 0.570 nan 8.290 nan 0.000 0.377 25 S N -0.141 115.568 115.700 0.015 0.000 3.813 25 S HA 0.858 5.328 4.470 -0.000 0.000 0.309 25 S C 0.746 175.365 174.600 0.032 0.000 1.136 25 S CA 0.305 58.522 58.200 0.028 0.000 1.190 25 S CB 1.299 64.526 63.200 0.046 0.000 1.582 25 S HN 1.720 nan 8.310 nan 0.000 0.647 26 G N -0.167 108.666 108.800 0.054 0.000 4.000 26 G HA2 0.419 4.379 3.960 -0.000 0.000 0.260 26 G HA3 0.419 4.379 3.960 -0.000 0.000 0.260 26 G C -0.497 174.460 174.900 0.094 0.000 1.047 26 G CA 0.060 45.192 45.100 0.053 0.000 0.860 26 G HN 1.028 nan 8.290 nan 0.000 0.464 27 H N -1.120 117.950 119.070 -0.000 0.000 2.966 27 H HA 0.553 5.109 4.556 -0.000 0.000 0.347 27 H C 0.662 175.990 175.328 -0.001 0.000 1.048 27 H CA 0.564 56.612 56.048 0.000 0.000 1.295 27 H CB 1.473 31.235 29.762 0.001 0.000 1.744 27 H HN 0.631 nan 8.280 nan 0.000 0.513 28 G N 4.040 112.573 108.800 -0.444 0.000 3.035 28 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 28 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 28 G C -0.682 174.152 174.900 -0.110 0.000 1.524 28 G CA -0.099 44.887 45.100 -0.190 0.000 1.038 28 G HN 0.556 nan 8.290 nan 0.000 0.561 29 K N 2.551 122.924 120.400 -0.045 0.000 3.000 29 K HA 0.585 4.905 4.320 -0.000 0.000 0.239 29 K C 0.461 177.043 176.600 -0.030 0.000 1.269 29 K CA 0.346 56.609 56.287 -0.041 0.000 1.220 29 K CB 0.549 33.024 32.500 -0.042 0.000 1.645 29 K HN 0.549 nan 8.250 nan 0.000 0.423 30 T N -0.623 113.915 114.554 -0.027 0.000 2.867 30 T HA 0.484 4.834 4.350 -0.000 0.000 0.286 30 T C 1.418 176.113 174.700 -0.009 0.000 1.022 30 T CA -0.216 61.876 62.100 -0.013 0.000 0.933 30 T CB 0.951 69.813 68.868 -0.010 0.000 1.280 30 T HN 0.329 nan 8.240 nan 0.000 0.566 31 A N 1.118 123.936 122.820 -0.003 0.000 4.346 31 A HA -0.358 3.962 4.320 -0.000 0.000 0.347 31 A C 2.026 179.611 177.584 0.001 0.000 1.963 31 A CA 3.804 55.842 52.037 0.000 0.000 0.814 31 A CB -2.709 16.292 19.000 0.002 0.000 1.285 31 A HN 1.244 nan 8.150 nan 0.000 0.412 32 T N -1.466 113.091 114.554 0.005 0.000 3.003 32 T HA 0.161 4.511 4.350 -0.000 0.000 0.270 32 T C 0.850 175.554 174.700 0.007 0.000 1.153 32 T CA 1.667 63.774 62.100 0.011 0.000 1.089 32 T CB -0.465 68.415 68.868 0.021 0.000 0.838 32 T HN 1.224 nan 8.240 nan 0.000 0.562 33 R N -0.123 120.372 120.500 -0.007 0.000 3.229 33 R HA -0.024 4.316 4.340 -0.000 0.000 0.558 33 R C 0.673 176.938 176.300 -0.059 0.000 0.879 33 R CA 0.781 56.864 56.100 -0.029 0.000 1.671 33 R CB -1.190 29.093 30.300 -0.027 0.000 2.047 33 R HN 0.578 nan 8.270 nan 0.000 0.564 34 G N 4.191 112.921 108.800 -0.116 0.000 2.498 34 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.295 34 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.295 34 G C 0.278 174.940 174.900 -0.397 0.000 0.657 34 G CA 1.481 46.447 45.100 -0.222 0.000 1.702 34 G HN 1.286 nan 8.290 nan 0.000 0.369 35 H N -1.614 117.450 119.070 -0.010 0.000 3.971 35 H HA -0.271 4.285 4.556 -0.000 0.000 0.249 35 H C 0.276 175.601 175.328 -0.005 0.000 0.596 35 H CA 0.822 56.865 56.048 -0.008 0.000 0.746 35 H CB -0.496 29.262 29.762 -0.008 0.000 1.110 35 H HN 0.533 nan 8.280 nan 0.000 0.358 36 K N 0.231 120.767 120.400 0.226 0.000 1.934 36 K HA 0.052 4.372 4.320 -0.000 0.000 0.141 36 K C 1.455 178.095 176.600 0.067 0.000 2.505 36 K CA 0.717 57.093 56.287 0.148 0.000 1.204 36 K CB -0.719 31.840 32.500 0.099 0.000 2.779 36 K HN 1.022 nan 8.250 nan 0.000 0.384 37 G N 1.871 110.700 108.800 0.048 0.000 2.343 37 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.264 37 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.264 37 G C 0.463 175.372 174.900 0.015 0.000 0.989 37 G CA 2.343 47.458 45.100 0.024 0.000 0.627 37 G HN 0.543 nan 8.290 nan 0.000 0.549 38 Q N -3.786 116.024 119.800 0.016 0.000 1.594 38 Q HA 0.697 5.037 4.340 -0.000 0.000 0.145 38 Q C -0.018 175.988 176.000 0.009 0.000 0.421 38 Q CA -0.391 55.417 55.803 0.010 0.000 0.726 38 Q CB 0.791 29.532 28.738 0.006 0.000 0.772 38 Q HN 0.176 nan 8.270 nan 0.000 0.187 39 K N -0.618 119.788 120.400 0.010 0.000 3.040 39 K HA 0.182 4.502 4.320 -0.000 0.000 0.300 39 K C -0.899 175.707 176.600 0.010 0.000 1.092 39 K CA 0.310 56.603 56.287 0.009 0.000 0.831 39 K CB 1.217 33.720 32.500 0.006 0.000 1.469 39 K HN 0.444 nan 8.250 nan 0.000 0.365 40 S N 0.482 116.188 115.700 0.010 0.000 3.309 40 S HA -0.226 4.244 4.470 -0.000 0.000 0.373 40 S C -0.430 174.181 174.600 0.019 0.000 1.083 40 S CA 1.405 59.613 58.200 0.013 0.000 1.059 40 S CB -0.597 62.609 63.200 0.010 0.000 0.901 40 S HN 0.283 nan 8.310 nan 0.000 0.505 41 R N 0.285 120.798 120.500 0.022 0.000 2.576 41 R HA 0.401 4.741 4.340 -0.000 0.000 0.283 41 R C 0.302 176.619 176.300 0.029 0.000 1.493 41 R CA 0.440 56.559 56.100 0.031 0.000 1.170 41 R CB 0.798 31.121 30.300 0.039 0.000 1.189 41 R HN 0.401 nan 8.270 nan 0.000 0.542 42 S N -1.356 114.359 115.700 0.025 0.000 2.436 42 S HA 0.122 4.592 4.470 -0.000 0.000 0.207 42 S C 0.764 175.374 174.600 0.016 0.000 0.847 42 S CA 0.208 58.419 58.200 0.018 0.000 1.623 42 S CB 0.294 63.502 63.200 0.015 0.000 1.267 42 S HN 0.659 nan 8.310 nan 0.000 0.591 43 G N -0.344 108.467 108.800 0.018 0.000 2.870 43 G HA2 0.470 4.430 3.960 -0.000 0.000 0.216 43 G HA3 0.470 4.430 3.960 -0.000 0.000 0.216 43 G C 0.489 175.399 174.900 0.018 0.000 0.973 43 G CA 0.331 45.440 45.100 0.015 0.000 0.807 43 G HN 1.859 nan 8.290 nan 0.000 0.573 44 G N -0.724 108.089 108.800 0.022 0.000 2.368 44 G HA2 0.565 4.524 3.960 -0.000 0.000 0.303 44 G HA3 0.565 4.524 3.960 -0.000 0.000 0.303 44 G C -1.845 173.073 174.900 0.029 0.000 1.590 44 G CA -0.185 44.931 45.100 0.026 0.000 0.938 44 G HN 1.000 nan 8.290 nan 0.000 0.675 45 L N 0.473 121.718 121.223 0.036 0.000 2.540 45 L HA 0.545 4.885 4.340 -0.000 0.000 0.256 45 L C 1.173 178.079 176.870 0.060 0.000 1.001 45 L CA -1.001 53.863 54.840 0.040 0.000 0.843 45 L CB 2.267 44.349 42.059 0.038 0.000 1.436 45 L HN 0.784 nan 8.230 nan 0.000 0.410 46 K N 0.148 120.592 120.400 0.075 0.000 2.057 46 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 46 K C 0.448 177.156 176.600 0.181 0.000 1.050 46 K CA 1.902 58.269 56.287 0.132 0.000 0.935 46 K CB 0.322 32.895 32.500 0.121 0.000 0.715 46 K HN 0.627 nan 8.250 nan 0.000 0.439 47 D N -2.694 117.788 120.400 0.136 0.000 2.429 47 D HA 0.048 4.688 4.640 -0.000 0.000 0.108 47 D C -1.434 174.892 176.300 0.043 0.000 1.418 47 D CA -0.134 53.916 54.000 0.082 0.000 1.442 47 D CB -0.230 40.604 40.800 0.057 0.000 2.234 47 D HN -0.024 nan 8.370 nan 0.000 0.196 48 P HA 0.136 nan 4.420 nan 0.000 0.209 48 P C 0.800 178.106 177.300 0.010 0.000 1.196 48 P CA 0.590 63.721 63.100 0.051 0.000 0.906 48 P CB 0.847 32.569 31.700 0.037 0.000 0.754 49 R N -0.121 120.372 120.500 -0.011 0.000 3.650 49 R HA -0.290 4.050 4.340 -0.000 0.000 0.480 49 R C 2.234 178.511 176.300 -0.038 0.000 0.346 49 R CA 2.917 58.995 56.100 -0.036 0.000 0.668 49 R CB -1.771 28.487 30.300 -0.069 0.000 0.638 49 R HN 0.398 nan 8.270 nan 0.000 0.332 50 R N 0.804 121.236 120.500 -0.112 0.000 2.240 50 R HA 0.114 4.454 4.340 -0.000 0.000 0.203 50 R C 0.211 176.557 176.300 0.075 0.000 1.011 50 R CA 0.635 56.669 56.100 -0.111 0.000 1.007 50 R CB 0.196 30.328 30.300 -0.280 0.000 0.911 50 R HN 0.062 nan 8.270 nan 0.000 0.468 51 F N 1.958 121.908 119.950 0.000 0.000 2.421 51 F HA 0.476 5.003 4.527 -0.000 0.000 0.337 51 F C 0.111 175.911 175.800 -0.001 0.000 1.105 51 F CA -0.836 57.164 58.000 0.000 0.000 1.049 51 F CB 1.304 40.304 39.000 0.001 0.000 1.139 51 F HN 0.036 nan 8.300 nan 0.000 0.479 52 E N 0.033 120.344 120.200 0.186 0.000 6.029 52 E HA 0.294 4.644 4.350 -0.000 0.000 0.553 52 E C 0.391 177.003 176.600 0.021 0.000 1.338 52 E CA 0.464 56.897 56.400 0.056 0.000 3.048 52 E CB -0.836 28.909 29.700 0.074 0.000 0.782 52 E HN 0.715 nan 8.360 nan 0.000 0.262 53 G N -0.407 108.389 108.800 -0.006 0.000 2.527 53 G HA2 0.044 4.004 3.960 -0.000 0.000 0.218 53 G HA3 0.044 4.004 3.960 -0.000 0.000 0.218 53 G C 1.002 175.877 174.900 -0.042 0.000 1.177 53 G CA 1.089 46.180 45.100 -0.015 0.000 0.695 53 G HN 1.933 nan 8.290 nan 0.000 0.517 54 G N 0.044 108.807 108.800 -0.062 0.000 2.370 54 G HA2 0.063 4.023 3.960 -0.000 0.000 0.268 54 G HA3 0.063 4.023 3.960 -0.000 0.000 0.268 54 G C 0.674 175.543 174.900 -0.051 0.000 1.122 54 G CA 1.487 46.531 45.100 -0.093 0.000 0.963 54 G HN 1.739 nan 8.290 nan 0.000 0.500 55 R N -1.800 118.684 120.500 -0.026 0.000 2.125 55 R HA 0.633 4.973 4.340 -0.000 0.000 0.195 55 R C 1.029 177.329 176.300 -0.001 0.000 1.138 55 R CA 0.824 56.917 56.100 -0.011 0.000 1.123 55 R CB 0.497 30.796 30.300 -0.003 0.000 1.049 55 R HN 0.529 nan 8.270 nan 0.000 0.503 56 S N -0.313 115.396 115.700 0.015 0.000 4.380 56 S HA 0.058 4.528 4.470 -0.000 0.000 0.063 56 S C -0.278 174.347 174.600 0.043 0.000 0.860 56 S CA 0.225 58.441 58.200 0.025 0.000 0.858 56 S CB -0.120 63.089 63.200 0.016 0.000 0.720 56 S HN 0.562 nan 8.310 nan 0.000 0.769 57 T N 0.981 115.576 114.554 0.067 0.000 12.429 57 T HA -0.365 3.985 4.350 -0.000 0.000 0.419 57 T C 0.652 175.383 174.700 0.052 0.000 1.441 57 T CA 2.349 64.500 62.100 0.084 0.000 2.381 57 T CB -1.302 67.626 68.868 0.101 0.000 2.847 57 T HN 1.252 nan 8.240 nan 0.000 0.806 58 T N 0.063 114.641 114.554 0.040 0.000 4.675 58 T HA 0.050 4.400 4.350 -0.000 0.000 0.325 58 T C -0.068 174.650 174.700 0.030 0.000 0.903 58 T CA 0.526 62.643 62.100 0.028 0.000 2.149 58 T CB -1.468 67.414 68.868 0.023 0.000 1.883 58 T HN 0.734 nan 8.240 nan 0.000 1.040 59 L N -0.123 121.121 121.223 0.034 0.000 3.298 59 L HA 0.524 4.864 4.340 -0.000 0.000 0.296 59 L C 1.700 178.586 176.870 0.026 0.000 1.237 59 L CA -0.087 54.773 54.840 0.033 0.000 1.038 59 L CB 0.048 42.138 42.059 0.051 0.000 1.423 59 L HN 0.389 nan 8.230 nan 0.000 0.605 60 M N 0.126 119.740 119.600 0.023 0.000 2.200 60 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 60 M C 0.413 176.721 176.300 0.013 0.000 1.066 60 M CA 0.587 55.897 55.300 0.017 0.000 1.127 60 M CB -0.098 32.511 32.600 0.015 0.000 1.379 60 M HN 0.265 nan 8.290 nan 0.000 0.420 61 R N 2.743 123.250 120.500 0.013 0.000 2.522 61 R HA 0.172 4.512 4.340 -0.000 0.000 0.284 61 R C -0.345 175.961 176.300 0.009 0.000 1.032 61 R CA 0.154 56.260 56.100 0.010 0.000 1.049 61 R CB -0.830 29.475 30.300 0.008 0.000 0.956 61 R HN 0.168 nan 8.270 nan 0.000 0.422 62 L N 1.110 122.337 121.223 0.008 0.000 2.418 62 L HA 0.584 4.924 4.340 -0.000 0.000 0.265 62 L C -1.662 175.211 176.870 0.006 0.000 1.143 62 L CA -2.090 52.755 54.840 0.007 0.000 0.809 62 L CB -0.317 41.745 42.059 0.006 0.000 1.124 62 L HN 0.579 nan 8.230 nan 0.000 0.456 63 P HA 0.372 nan 4.420 nan 0.000 0.284 63 P C -0.324 176.979 177.300 0.005 0.000 1.253 63 P CA -0.500 62.603 63.100 0.005 0.000 0.800 63 P CB 2.481 34.185 31.700 0.005 0.000 0.961 64 K N 1.611 122.013 120.400 0.004 0.000 2.544 64 K HA 0.091 4.411 4.320 -0.000 0.000 0.213 64 K C 1.406 178.008 176.600 0.004 0.000 1.392 64 K CA -0.238 56.051 56.287 0.004 0.000 0.980 64 K CB 0.461 32.963 32.500 0.004 0.000 1.177 64 K HN 0.101 nan 8.250 nan 0.000 0.570 65 R N 1.829 122.331 120.500 0.004 0.000 2.484 65 R HA -0.049 4.291 4.340 -0.000 0.000 0.217 65 R C 0.402 176.704 176.300 0.004 0.000 1.166 65 R CA 0.664 56.766 56.100 0.003 0.000 1.126 65 R CB -1.030 29.272 30.300 0.003 0.000 0.801 65 R HN 0.287 nan 8.270 nan 0.000 0.491 66 G N 0.589 109.392 108.800 0.004 0.000 2.497 66 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.228 66 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.228 66 G C -0.048 174.855 174.900 0.005 0.000 1.190 66 G CA 0.430 45.533 45.100 0.004 0.000 0.857 66 G HN 0.617 nan 8.290 nan 0.000 0.526 67 M N 0.531 120.134 119.600 0.005 0.000 3.865 67 M HA -0.180 4.300 4.480 -0.000 0.000 0.160 67 M C 0.528 176.831 176.300 0.005 0.000 1.498 67 M CA 1.480 56.783 55.300 0.005 0.000 1.040 67 M CB -0.933 31.671 32.600 0.006 0.000 1.331 67 M HN 0.981 nan 8.290 nan 0.000 0.362 68 Q N 3.066 122.868 119.800 0.004 0.000 2.063 68 Q HA 0.591 4.931 4.340 -0.000 0.000 0.258 68 Q C 0.341 176.342 176.000 0.003 0.000 0.855 68 Q CA -0.339 55.466 55.803 0.003 0.000 1.057 68 Q CB 0.979 29.719 28.738 0.003 0.000 1.267 68 Q HN 1.686 nan 8.270 nan 0.000 0.419 69 G N 0.977 109.779 108.800 0.003 0.000 3.367 69 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 69 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 69 G C -1.377 173.524 174.900 0.002 0.000 1.146 69 G CA -0.640 44.462 45.100 0.002 0.000 0.913 69 G HN 0.275 nan 8.290 nan 0.000 0.554 70 Q N 0.447 120.248 119.800 0.002 0.000 2.333 70 Q HA 0.749 5.089 4.340 -0.000 0.000 0.266 70 Q C 1.391 177.391 176.000 0.001 0.000 1.053 70 Q CA -0.071 55.734 55.803 0.002 0.000 0.890 70 Q CB 2.005 30.744 28.738 0.003 0.000 1.337 70 Q HN 1.083 nan 8.270 nan 0.000 0.474 71 V N 1.506 121.420 119.914 0.001 0.000 2.295 71 V HA -0.074 4.046 4.120 -0.000 0.000 0.246 71 V C -1.027 175.067 176.094 -0.001 0.000 1.049 71 V CA 1.866 64.166 62.300 0.000 0.000 1.024 71 V CB -0.832 30.991 31.823 0.000 0.000 0.648 71 V HN 0.918 nan 8.190 nan 0.000 0.447 72 P HA 0.298 nan 4.420 nan 0.000 0.249 72 P C 0.739 178.037 177.300 -0.003 0.000 1.229 72 P CA 1.271 64.369 63.100 -0.003 0.000 0.788 72 P CB -0.171 31.528 31.700 -0.003 0.000 1.072 73 G N 1.099 109.898 108.800 -0.002 0.000 2.499 73 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 73 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 73 G C -0.591 174.307 174.900 -0.002 0.000 1.251 73 G CA -0.242 44.857 45.100 -0.002 0.000 0.917 73 G HN 0.412 nan 8.290 nan 0.000 0.580 74 E N 1.093 121.291 120.200 -0.004 0.000 3.311 74 E HA 0.096 4.446 4.350 -0.000 0.000 0.264 74 E C 1.069 177.667 176.600 -0.004 0.000 0.875 74 E CA 0.812 57.209 56.400 -0.004 0.000 0.969 74 E CB -0.094 29.601 29.700 -0.009 0.000 0.910 74 E HN 0.899 nan 8.360 nan 0.000 0.548 75 I N 2.327 122.897 120.570 0.000 0.000 2.304 75 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 75 I C 0.128 176.246 176.117 0.003 0.000 1.018 75 I CA -0.812 60.489 61.300 0.002 0.000 1.260 75 I CB 0.965 38.969 38.000 0.007 0.000 1.390 75 I HN 0.422 nan 8.210 nan 0.000 0.475 76 K N 8.230 128.628 120.400 -0.002 0.000 2.402 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.285 76 K C -0.200 176.408 176.600 0.012 0.000 1.054 76 K CA -0.167 56.117 56.287 -0.006 0.000 1.001 76 K CB 0.610 33.097 32.500 -0.021 0.000 0.946 76 K HN 0.873 nan 8.250 nan 0.000 0.473 77 R N 3.733 124.248 120.500 0.025 0.000 2.837 77 R HA 0.562 4.902 4.340 -0.000 0.000 0.271 77 R C -2.666 173.678 176.300 0.073 0.000 0.993 77 R CA -2.084 54.044 56.100 0.047 0.000 0.931 77 R CB 0.630 30.959 30.300 0.049 0.000 1.206 77 R HN 0.390 nan 8.270 nan 0.000 0.474 78 P HA 0.167 nan 4.420 nan 0.000 0.275 78 P C -1.207 176.064 177.300 -0.048 0.000 1.227 78 P CA -0.444 62.704 63.100 0.080 0.000 0.781 78 P CB 0.739 32.370 31.700 -0.116 0.000 0.906 79 R N 1.342 121.803 120.500 -0.065 0.000 2.670 79 R HA 0.649 4.989 4.340 -0.000 0.000 0.289 79 R C -1.036 175.076 176.300 -0.314 0.000 0.965 79 R CA -0.882 55.175 56.100 -0.072 0.000 0.899 79 R CB 1.033 31.368 30.300 0.059 0.000 1.173 79 R HN 0.303 nan 8.270 nan 0.000 0.456 80 Y N 0.681 120.950 120.300 -0.051 0.000 2.377 80 Y HA 0.289 4.839 4.550 -0.000 0.000 0.339 80 Y C -0.037 175.841 175.900 -0.035 0.000 1.011 80 Y CA -0.725 57.327 58.100 -0.081 0.000 1.093 80 Y CB 2.458 40.868 38.460 -0.084 0.000 1.201 80 Y HN 0.565 nan 8.280 nan 0.000 0.455 81 Q N 2.226 122.087 119.800 0.100 0.000 2.333 81 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 81 Q C -0.323 175.710 176.000 0.055 0.000 1.007 81 Q CA -0.847 54.997 55.803 0.068 0.000 0.810 81 Q CB 1.443 30.207 28.738 0.045 0.000 1.264 81 Q HN 0.955 nan 8.270 nan 0.000 0.452 82 G N 1.659 110.482 108.800 0.038 0.000 2.467 82 G HA2 0.402 4.362 3.960 -0.000 0.000 0.257 82 G HA3 0.402 4.362 3.960 -0.000 0.000 0.257 82 G C -1.100 173.804 174.900 0.006 0.000 1.227 82 G CA -0.330 44.777 45.100 0.012 0.000 0.835 82 G HN 0.537 nan 8.290 nan 0.000 0.556 83 V N 3.032 122.940 119.914 -0.010 0.000 2.569 83 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 83 V C -0.076 176.007 176.094 -0.017 0.000 1.044 83 V CA -1.233 61.062 62.300 -0.007 0.000 0.874 83 V CB 1.221 33.044 31.823 0.001 0.000 1.002 83 V HN 0.845 nan 8.190 nan 0.000 0.424 84 N N 4.629 123.321 118.700 -0.013 0.000 2.416 84 N HA 0.185 4.925 4.740 -0.000 0.000 0.246 84 N C 1.167 176.662 175.510 -0.025 0.000 1.260 84 N CA 0.224 53.266 53.050 -0.014 0.000 0.897 84 N CB 1.169 39.649 38.487 -0.012 0.000 1.110 84 N HN 0.804 nan 8.380 nan 0.000 0.439 85 L N 0.631 121.843 121.223 -0.018 0.000 2.552 85 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 85 L C 2.139 178.976 176.870 -0.055 0.000 1.146 85 L CA 0.549 55.371 54.840 -0.030 0.000 0.858 85 L CB -0.521 41.538 42.059 -0.000 0.000 0.969 85 L HN 0.565 nan 8.230 nan 0.000 0.451 86 K N 0.465 120.839 120.400 -0.043 0.000 2.025 86 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 86 K C 1.253 177.811 176.600 -0.070 0.000 1.049 86 K CA 1.541 57.799 56.287 -0.048 0.000 0.933 86 K CB -0.277 32.206 32.500 -0.029 0.000 0.714 86 K HN 0.140 nan 8.250 nan 0.000 0.438 87 D N 1.195 121.558 120.400 -0.062 0.000 2.117 87 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 87 D C 1.989 178.193 176.300 -0.159 0.000 0.987 87 D CA 0.839 54.796 54.000 -0.071 0.000 0.829 87 D CB -0.203 40.577 40.800 -0.033 0.000 0.961 87 D HN 0.122 nan 8.370 nan 0.000 0.460 88 L N 1.262 122.380 121.223 -0.175 0.000 2.079 88 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 88 L C 1.820 178.398 176.870 -0.487 0.000 1.081 88 L CA 1.052 55.703 54.840 -0.315 0.000 0.752 88 L CB -0.878 41.080 42.059 -0.167 0.000 0.896 88 L HN -0.081 nan 8.230 nan 0.000 0.433 89 A N -1.045 121.606 122.820 -0.282 0.000 2.176 89 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 89 A C 2.178 179.609 177.584 -0.255 0.000 1.327 89 A CA 0.477 52.378 52.037 -0.227 0.000 1.015 89 A CB -0.991 17.939 19.000 -0.118 0.000 0.818 89 A HN 0.441 nan 8.150 nan 0.000 0.500 90 R N -0.402 119.817 120.500 -0.467 0.000 2.312 90 R HA 0.254 4.594 4.340 -0.000 0.000 0.205 90 R C -0.888 175.345 176.300 -0.111 0.000 0.904 90 R CA 0.445 56.377 56.100 -0.281 0.000 1.052 90 R CB 0.126 30.298 30.300 -0.213 0.000 1.014 90 R HN 0.625 nan 8.270 nan 0.000 0.503 91 F N -1.932 118.024 119.950 0.010 0.000 2.660 91 F HA 0.369 4.896 4.527 -0.000 0.000 0.320 91 F C -1.078 174.728 175.800 0.011 0.000 1.099 91 F CA -1.358 56.648 58.000 0.010 0.000 1.061 91 F CB 0.626 39.631 39.000 0.009 0.000 1.300 91 F HN -0.288 nan 8.300 nan 0.000 0.479 92 E N 1.548 121.884 120.200 0.227 0.000 2.345 92 E HA 0.713 5.063 4.350 -0.000 0.000 0.259 92 E C 0.565 177.267 176.600 0.169 0.000 1.117 92 E CA 0.684 57.175 56.400 0.151 0.000 0.913 92 E CB 1.459 31.208 29.700 0.081 0.000 1.057 92 E HN 1.172 nan 8.360 nan 0.000 0.432 93 G N 1.844 110.716 108.800 0.121 0.000 2.317 93 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.196 93 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.196 93 G C -1.036 173.923 174.900 0.099 0.000 1.255 93 G CA -0.251 44.906 45.100 0.095 0.000 1.243 93 G HN 0.562 nan 8.290 nan 0.000 0.535 94 E N 0.336 120.590 120.200 0.090 0.000 2.186 94 E HA 0.503 4.853 4.350 -0.000 0.000 0.255 94 E C -0.003 176.665 176.600 0.113 0.000 0.881 94 E CA -0.626 55.826 56.400 0.086 0.000 0.752 94 E CB 1.495 31.225 29.700 0.050 0.000 1.176 94 E HN 1.118 nan 8.360 nan 0.000 0.421 95 V N 2.317 122.332 119.914 0.167 0.000 2.567 95 V HA 0.777 4.897 4.120 -0.000 0.000 0.289 95 V C -0.255 175.914 176.094 0.125 0.000 1.049 95 V CA 0.152 62.585 62.300 0.222 0.000 0.969 95 V CB 1.219 33.254 31.823 0.353 0.000 0.995 95 V HN 0.708 nan 8.190 nan 0.000 0.471 96 T N 2.381 116.994 114.554 0.098 0.000 2.821 96 T HA 0.667 5.017 4.350 -0.000 0.000 0.306 96 T C -3.263 171.463 174.700 0.043 0.000 1.313 96 T CA -1.883 60.245 62.100 0.046 0.000 1.012 96 T CB 1.662 70.544 68.868 0.023 0.000 1.298 96 T HN 0.577 nan 8.240 nan 0.000 0.502 97 P HA 0.304 nan 4.420 nan 0.000 0.268 97 P C 0.624 177.951 177.300 0.046 0.000 1.208 97 P CA 0.761 63.894 63.100 0.054 0.000 0.777 97 P CB 0.509 32.261 31.700 0.087 0.000 0.875 98 E N 1.606 121.834 120.200 0.046 0.000 3.907 98 E HA -0.273 4.077 4.350 -0.000 0.000 0.175 98 E C 0.925 177.529 176.600 0.005 0.000 1.090 98 E CA 1.420 57.836 56.400 0.027 0.000 2.543 98 E CB -2.155 27.559 29.700 0.024 0.000 1.668 98 E HN 0.185 nan 8.360 nan 0.000 0.516 99 L N 0.399 121.618 121.223 -0.007 0.000 2.081 99 L HA -0.009 4.331 4.340 -0.000 0.000 0.212 99 L C 2.260 179.108 176.870 -0.037 0.000 1.080 99 L CA 2.337 57.146 54.840 -0.051 0.000 0.754 99 L CB -0.538 41.483 42.059 -0.065 0.000 0.893 99 L HN 0.524 nan 8.230 nan 0.000 0.433 100 L N -1.279 119.963 121.223 0.032 0.000 1.982 100 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 100 L C 2.645 179.547 176.870 0.054 0.000 1.078 100 L CA 1.989 56.879 54.840 0.082 0.000 0.749 100 L CB -1.341 40.777 42.059 0.099 0.000 0.894 100 L HN 0.267 nan 8.230 nan 0.000 0.436 101 V N 0.167 120.108 119.914 0.044 0.000 2.363 101 V HA -0.297 3.823 4.120 -0.000 0.000 0.254 101 V C 2.272 178.377 176.094 0.019 0.000 1.074 101 V CA 1.631 63.951 62.300 0.034 0.000 1.069 101 V CB -0.599 31.243 31.823 0.032 0.000 0.659 101 V HN 0.468 nan 8.190 nan 0.000 0.455 102 R N 0.462 120.964 120.500 0.004 0.000 2.845 102 R HA 0.352 4.692 4.340 -0.000 0.000 0.220 102 R C 0.291 176.583 176.300 -0.014 0.000 1.528 102 R CA 0.735 56.828 56.100 -0.012 0.000 1.374 102 R CB -0.792 29.488 30.300 -0.032 0.000 1.104 102 R HN 0.816 nan 8.270 nan 0.000 0.510 103 A N -2.453 120.374 122.820 0.011 0.000 5.729 103 A HA 0.327 4.647 4.320 -0.000 0.000 0.182 103 A C 0.925 178.538 177.584 0.048 0.000 0.904 103 A CA -0.161 51.892 52.037 0.026 0.000 0.822 103 A CB -0.892 18.126 19.000 0.030 0.000 2.141 103 A HN 0.223 nan 8.150 nan 0.000 1.054 104 G N -0.059 108.785 108.800 0.073 0.000 3.248 104 G HA2 0.010 3.970 3.960 -0.000 0.000 0.228 104 G HA3 0.010 3.970 3.960 -0.000 0.000 0.228 104 G C 0.439 175.371 174.900 0.054 0.000 1.100 104 G CA 2.022 47.163 45.100 0.069 0.000 0.750 104 G HN 1.036 nan 8.290 nan 0.000 1.046 105 L N -0.766 120.494 121.223 0.061 0.000 2.344 105 L HA 0.754 5.094 4.340 -0.000 0.000 0.272 105 L C 0.765 177.663 176.870 0.047 0.000 1.035 105 L CA -0.143 54.724 54.840 0.046 0.000 0.807 105 L CB 1.692 43.776 42.059 0.040 0.000 1.237 105 L HN 0.420 nan 8.230 nan 0.000 0.442 106 L N 0.248 121.494 121.223 0.039 0.000 1.985 106 L HA -0.163 4.177 4.340 -0.000 0.000 0.500 106 L C -0.252 176.639 176.870 0.035 0.000 0.806 106 L CA 1.468 56.332 54.840 0.040 0.000 3.284 106 L CB -0.867 41.221 42.059 0.049 0.000 0.688 106 L HN 0.876 nan 8.230 nan 0.000 0.790 107 K N 1.549 121.967 120.400 0.031 0.000 4.771 107 K HA -0.307 4.013 4.320 -0.000 0.000 0.393 107 K C 0.547 177.159 176.600 0.021 0.000 0.791 107 K CA 1.207 57.508 56.287 0.023 0.000 0.923 107 K CB -0.750 31.759 32.500 0.015 0.000 1.987 107 K HN 0.513 nan 8.250 nan 0.000 0.311 108 K N 0.782 121.196 120.400 0.024 0.000 3.507 108 K HA -0.258 4.062 4.320 -0.000 0.000 0.306 108 K C 1.484 178.100 176.600 0.027 0.000 1.228 108 K CA 1.932 58.227 56.287 0.015 0.000 1.016 108 K CB -1.813 30.678 32.500 -0.016 0.000 1.305 108 K HN 0.908 nan 8.250 nan 0.000 0.417 109 G N -0.446 108.378 108.800 0.039 0.000 2.601 109 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.214 109 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.214 109 G C 0.342 175.309 174.900 0.112 0.000 1.132 109 G CA 1.029 46.159 45.100 0.050 0.000 0.761 109 G HN 0.362 nan 8.290 nan 0.000 0.550 110 Y N -1.450 118.797 120.300 -0.090 0.000 2.930 110 Y HA -0.239 4.311 4.550 -0.000 0.000 0.463 110 Y C 0.620 176.393 175.900 -0.211 0.000 1.222 110 Y CA -0.212 57.789 58.100 -0.165 0.000 2.401 110 Y CB -0.949 37.381 38.460 -0.216 0.000 1.294 110 Y HN 0.306 nan 8.280 nan 0.000 0.636 111 R N 1.490 121.507 120.500 -0.806 0.000 2.474 111 R HA 0.097 4.437 4.340 -0.000 0.000 0.290 111 R C 0.265 176.443 176.300 -0.204 0.000 0.918 111 R CA 0.680 56.208 56.100 -0.955 0.000 1.130 111 R CB -0.392 28.898 30.300 -1.685 0.000 0.881 111 R HN 0.466 nan 8.270 nan 0.000 0.416 112 L N 2.929 124.250 121.223 0.165 0.000 2.436 112 L HA 0.360 4.700 4.340 -0.000 0.000 0.265 112 L C -0.221 176.719 176.870 0.116 0.000 1.168 112 L CA -0.018 54.904 54.840 0.137 0.000 0.815 112 L CB 0.972 43.095 42.059 0.108 0.000 1.109 112 L HN 0.685 nan 8.230 nan 0.000 0.462 113 K N 4.906 125.306 120.400 -0.001 0.000 2.589 113 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 113 K C -1.195 175.308 176.600 -0.163 0.000 0.974 113 K CA -0.612 55.607 56.287 -0.113 0.000 0.835 113 K CB 1.703 34.185 32.500 -0.030 0.000 1.272 113 K HN 0.608 nan 8.250 nan 0.000 0.444 114 I N 3.711 124.089 120.570 -0.320 0.000 2.577 114 I HA 0.691 4.861 4.170 -0.000 0.000 0.300 114 I C -1.595 174.483 176.117 -0.065 0.000 0.990 114 I CA -0.673 60.523 61.300 -0.173 0.000 1.283 114 I CB 0.918 38.818 38.000 -0.167 0.000 1.411 114 I HN 0.580 nan 8.210 nan 0.000 0.515 115 L N 4.397 125.615 121.223 -0.010 0.000 2.612 115 L HA 0.941 5.281 4.340 -0.000 0.000 0.256 115 L C 0.132 177.012 176.870 0.016 0.000 0.949 115 L CA 0.049 54.898 54.840 0.016 0.000 0.867 115 L CB 0.514 42.571 42.059 -0.002 0.000 1.417 115 L HN 1.172 nan 8.230 nan 0.000 0.414 116 G N 0.414 109.227 108.800 0.022 0.000 2.611 116 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.301 116 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.301 116 G C -0.050 174.854 174.900 0.006 0.000 1.233 116 G CA 0.472 45.579 45.100 0.012 0.000 0.993 116 G HN 1.073 nan 8.290 nan 0.000 0.553 117 E N 2.185 122.386 120.200 0.001 0.000 2.760 117 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 117 E C 0.834 177.430 176.600 -0.007 0.000 0.935 117 E CA 1.903 58.302 56.400 -0.003 0.000 0.960 117 E CB -0.173 29.525 29.700 -0.004 0.000 0.931 117 E HN 2.185 nan 8.360 nan 0.000 0.483 118 G N 2.352 111.147 108.800 -0.009 0.000 2.497 118 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 118 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 118 G C -1.112 173.781 174.900 -0.012 0.000 1.288 118 G CA -0.882 44.210 45.100 -0.014 0.000 0.899 118 G HN 0.369 nan 8.290 nan 0.000 0.608 119 E N 0.297 120.488 120.200 -0.016 0.000 2.113 119 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 119 E C 0.816 177.406 176.600 -0.017 0.000 0.924 119 E CA 0.127 56.519 56.400 -0.013 0.000 0.764 119 E CB 1.464 31.156 29.700 -0.013 0.000 1.104 119 E HN 1.198 nan 8.360 nan 0.000 0.406 120 A N 3.744 126.558 122.820 -0.009 0.000 2.565 120 A HA 0.032 4.352 4.320 -0.000 0.000 0.237 120 A C 0.416 177.992 177.584 -0.014 0.000 1.053 120 A CA 0.149 52.182 52.037 -0.006 0.000 0.755 120 A CB 0.129 19.134 19.000 0.008 0.000 0.980 120 A HN 0.296 nan 8.150 nan 0.000 0.506 121 K N 2.338 122.725 120.400 -0.022 0.000 2.118 121 K HA 0.421 4.741 4.320 -0.000 0.000 0.264 121 K C -2.386 174.211 176.600 -0.005 0.000 1.000 121 K CA -2.019 54.256 56.287 -0.020 0.000 0.929 121 K CB 0.689 33.167 32.500 -0.037 0.000 1.021 121 K HN 0.430 nan 8.250 nan 0.000 0.463 122 P HA 0.096 nan 4.420 nan 0.000 0.263 122 P C -1.158 176.149 177.300 0.012 0.000 1.601 122 P CA -0.055 63.047 63.100 0.003 0.000 1.161 122 P CB -0.413 31.287 31.700 0.001 0.000 1.730 123 L N -0.965 120.269 121.223 0.020 0.000 2.775 123 L HA 0.591 4.931 4.340 -0.000 0.000 0.263 123 L C -1.151 175.746 176.870 0.045 0.000 1.017 123 L CA -1.269 53.592 54.840 0.035 0.000 0.891 123 L CB 1.948 44.036 42.059 0.050 0.000 1.482 123 L HN -0.239 nan 8.230 nan 0.000 0.410 124 K N 1.372 121.803 120.400 0.052 0.000 2.276 124 K HA 0.534 4.854 4.320 -0.000 0.000 0.285 124 K C -1.094 175.561 176.600 0.091 0.000 1.062 124 K CA -0.505 55.818 56.287 0.060 0.000 0.918 124 K CB 1.954 34.479 32.500 0.042 0.000 1.055 124 K HN 0.535 nan 8.250 nan 0.000 0.477 125 V N 5.049 125.040 119.914 0.128 0.000 2.350 125 V HA 0.260 4.380 4.120 -0.000 0.000 0.285 125 V C -0.565 175.655 176.094 0.210 0.000 1.014 125 V CA -0.714 61.683 62.300 0.161 0.000 0.831 125 V CB 1.468 33.402 31.823 0.185 0.000 1.000 125 V HN 0.402 nan 8.190 nan 0.000 0.433 126 V N 7.128 127.112 119.914 0.116 0.000 2.530 126 V HA 0.834 4.954 4.120 -0.000 0.000 0.282 126 V C 0.762 176.847 176.094 -0.015 0.000 1.048 126 V CA 0.678 63.024 62.300 0.076 0.000 0.997 126 V CB 0.571 32.397 31.823 0.005 0.000 0.987 126 V HN 1.240 nan 8.190 nan 0.000 0.477 127 A N 2.851 125.633 122.820 -0.064 0.000 2.524 127 A HA 0.700 5.020 4.320 -0.000 0.000 0.289 127 A C 0.217 177.643 177.584 -0.263 0.000 1.248 127 A CA -0.451 51.421 52.037 -0.276 0.000 0.712 127 A CB 1.186 19.719 19.000 -0.778 0.000 1.312 127 A HN 0.817 nan 8.150 nan 0.000 0.441 128 H N -0.702 118.321 119.070 -0.078 0.000 2.740 128 H HA 0.557 5.113 4.556 -0.000 0.000 0.265 128 H C 0.258 175.626 175.328 0.067 0.000 0.978 128 H CA 1.122 57.196 56.048 0.044 0.000 1.198 128 H CB 1.036 30.847 29.762 0.083 0.000 1.467 128 H HN 0.930 nan 8.280 nan 0.000 0.511 129 A N 0.425 123.251 122.820 0.010 0.000 2.590 129 A HA 0.507 4.827 4.320 -0.000 0.000 0.296 129 A C -1.798 175.671 177.584 -0.192 0.000 1.050 129 A CA -0.623 51.404 52.037 -0.018 0.000 0.697 129 A CB 0.636 19.538 19.000 -0.163 0.000 1.277 129 A HN 0.047 nan 8.150 nan 0.000 0.411 130 F N 0.591 120.524 119.950 -0.027 0.000 2.654 130 F HA 0.739 5.266 4.527 -0.000 0.000 0.334 130 F C 0.957 176.734 175.800 -0.039 0.000 1.078 130 F CA -0.386 57.600 58.000 -0.024 0.000 0.986 130 F CB 2.363 41.353 39.000 -0.017 0.000 1.362 130 F HN 0.674 nan 8.300 nan 0.000 0.498 131 S N -0.449 115.355 115.700 0.174 0.000 2.593 131 S HA 0.321 4.791 4.470 -0.000 0.000 0.297 131 S C 0.680 175.317 174.600 0.062 0.000 1.112 131 S CA -0.921 57.324 58.200 0.074 0.000 1.043 131 S CB 1.895 65.117 63.200 0.035 0.000 1.054 131 S HN 0.780 nan 8.310 nan 0.000 0.516 132 K N 0.881 121.297 120.400 0.028 0.000 2.144 132 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 132 K C 2.093 178.700 176.600 0.013 0.000 1.047 132 K CA 1.964 58.259 56.287 0.013 0.000 0.927 132 K CB -0.401 32.101 32.500 0.003 0.000 0.716 132 K HN 0.637 nan 8.250 nan 0.000 0.454 133 S N -0.708 115.004 115.700 0.020 0.000 2.356 133 S HA 0.020 4.490 4.470 -0.000 0.000 0.219 133 S C 1.997 176.615 174.600 0.031 0.000 1.036 133 S CA 0.804 59.015 58.200 0.018 0.000 0.965 133 S CB -0.260 62.949 63.200 0.014 0.000 0.864 133 S HN 0.442 nan 8.310 nan 0.000 0.471 134 A N 2.599 125.455 122.820 0.059 0.000 1.908 134 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 134 A C 2.252 179.895 177.584 0.098 0.000 1.181 134 A CA 1.559 53.654 52.037 0.097 0.000 0.627 134 A CB -1.050 18.041 19.000 0.152 0.000 0.818 134 A HN 0.554 nan 8.150 nan 0.000 0.445 135 L N -0.066 121.201 121.223 0.073 0.000 1.943 135 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 135 L C 2.485 179.323 176.870 -0.053 0.000 1.074 135 L CA 2.501 57.310 54.840 -0.052 0.000 0.759 135 L CB -1.299 40.711 42.059 -0.083 0.000 0.888 135 L HN 0.440 nan 8.230 nan 0.000 0.433 136 E N 0.092 120.273 120.200 -0.031 0.000 2.169 136 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 136 E C 2.026 178.613 176.600 -0.021 0.000 1.016 136 E CA 1.101 57.484 56.400 -0.028 0.000 0.817 136 E CB -0.250 29.440 29.700 -0.017 0.000 0.736 136 E HN 0.488 nan 8.360 nan 0.000 0.462 137 K N 0.302 120.698 120.400 -0.007 0.000 1.991 137 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 137 K C 1.943 178.539 176.600 -0.008 0.000 1.049 137 K CA 1.174 57.460 56.287 -0.001 0.000 0.932 137 K CB -0.329 32.179 32.500 0.013 0.000 0.717 137 K HN 0.196 nan 8.250 nan 0.000 0.441 138 L N -0.293 120.925 121.223 -0.009 0.000 2.741 138 L HA 0.290 4.630 4.340 -0.000 0.000 0.237 138 L C 1.593 178.435 176.870 -0.046 0.000 1.178 138 L CA 0.414 55.243 54.840 -0.018 0.000 0.973 138 L CB -0.331 41.728 42.059 0.000 0.000 1.255 138 L HN -0.036 nan 8.230 nan 0.000 0.498 139 K N 1.916 122.282 120.400 -0.056 0.000 2.103 139 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 139 K C 1.495 178.069 176.600 -0.042 0.000 1.048 139 K CA 1.415 57.664 56.287 -0.063 0.000 0.930 139 K CB -0.077 32.388 32.500 -0.058 0.000 0.716 139 K HN 0.456 nan 8.250 nan 0.000 0.444 140 A N 0.757 123.559 122.820 -0.030 0.000 2.305 140 A HA 0.381 4.701 4.320 -0.000 0.000 0.236 140 A C -0.006 177.566 177.584 -0.019 0.000 1.392 140 A CA 0.586 52.610 52.037 -0.022 0.000 1.205 140 A CB -0.998 17.992 19.000 -0.017 0.000 0.881 140 A HN 0.596 nan 8.150 nan 0.000 0.558 141 A N -2.412 120.394 122.820 -0.023 0.000 2.679 141 A HA 0.426 4.746 4.320 -0.000 0.000 0.273 141 A C 0.532 178.107 177.584 -0.015 0.000 1.186 141 A CA 0.250 52.276 52.037 -0.018 0.000 1.855 141 A CB -1.015 17.978 19.000 -0.011 0.000 1.079 141 A HN 2.042 nan 8.150 nan 0.000 0.856 142 G N -0.232 108.555 108.800 -0.022 0.000 3.507 142 G HA2 0.915 4.875 3.960 -0.000 0.000 0.162 142 G HA3 0.915 4.875 3.960 -0.000 0.000 0.162 142 G C 0.532 175.420 174.900 -0.020 0.000 1.230 142 G CA 0.804 45.896 45.100 -0.014 0.000 1.412 142 G HN 2.288 nan 8.290 nan 0.000 0.723 143 G N -0.557 108.217 108.800 -0.043 0.000 2.755 143 G HA2 0.497 4.457 3.960 -0.000 0.000 0.297 143 G HA3 0.497 4.457 3.960 -0.000 0.000 0.297 143 G C -1.352 173.452 174.900 -0.161 0.000 1.441 143 G CA -0.237 44.833 45.100 -0.051 0.000 0.964 143 G HN 0.260 nan 8.290 nan 0.000 0.540 144 E N 0.711 120.813 120.200 -0.162 0.000 2.585 144 E HA 0.276 4.626 4.350 -0.000 0.000 0.206 144 E C -2.049 174.484 176.600 -0.113 0.000 1.007 144 E CA -1.215 55.022 56.400 -0.272 0.000 1.028 144 E CB 0.506 30.082 29.700 -0.207 0.000 1.087 144 E HN 0.382 nan 8.360 nan 0.000 0.455 145 P HA 0.078 nan 4.420 nan 0.000 0.272 145 P C -0.208 177.190 177.300 0.164 0.000 1.223 145 P CA -0.162 62.979 63.100 0.069 0.000 0.784 145 P CB 1.520 33.266 31.700 0.076 0.000 0.923 146 V N 1.833 121.807 119.914 0.100 0.000 6.636 146 V HA 0.156 4.276 4.120 -0.000 0.000 0.282 146 V C 0.324 176.433 176.094 0.025 0.000 1.603 146 V CA -0.229 62.147 62.300 0.126 0.000 0.776 146 V CB -0.150 31.778 31.823 0.175 0.000 1.737 146 V HN 0.407 nan 8.190 nan 0.000 0.377 147 L N 2.588 123.850 121.223 0.065 0.000 2.064 147 L HA 0.234 4.574 4.340 -0.000 0.000 0.210 147 L C 0.023 176.931 176.870 0.065 0.000 0.881 147 L CA 1.375 56.266 54.840 0.086 0.000 1.719 147 L CB -1.202 40.912 42.059 0.092 0.000 1.490 147 L HN 0.781 nan 8.230 nan 0.000 0.622 148 L N -2.271 118.998 121.223 0.076 0.000 2.643 148 L HA 0.576 4.916 4.340 -0.000 0.000 0.257 148 L C -0.779 176.124 176.870 0.056 0.000 0.922 148 L CA -0.480 54.401 54.840 0.069 0.000 0.909 148 L CB 0.983 43.105 42.059 0.105 0.000 1.424 148 L HN 0.753 nan 8.230 nan 0.000 0.422 149 E N 1.874 122.100 120.200 0.043 0.000 4.044 149 E HA 0.816 5.166 4.350 -0.000 0.000 0.216 149 E C -0.693 175.927 176.600 0.032 0.000 1.104 149 E CA 0.394 56.815 56.400 0.035 0.000 1.383 149 E CB 0.567 30.284 29.700 0.028 0.000 1.195 149 E HN 1.158 nan 8.360 nan 0.000 0.442 150 A N 0.000 122.843 122.820 0.038 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.034 0.000 0.836 150 A CB 0.000 19.018 19.000 0.030 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486