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 2z9n_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 2 D N 2.814 123.206 120.400 -0.013 0.000 3.051 2 D HA -0.106 4.535 4.640 0.000 0.000 0.218 2 D C -1.887 174.404 176.300 -0.016 0.000 1.129 2 D CA 0.872 54.863 54.000 -0.015 0.000 0.868 2 D CB -0.452 40.337 40.800 -0.018 0.000 1.100 2 D HN 0.462 nan 8.370 nan 0.000 0.429 3 P HA -0.173 nan 4.420 nan 0.000 0.015 3 P C -2.278 175.013 177.300 -0.015 0.000 0.566 3 P CA 0.494 63.587 63.100 -0.011 0.000 1.034 3 P CB -0.691 31.003 31.700 -0.009 0.000 1.905 4 P HA 0.145 nan 4.420 nan 0.000 0.264 4 P C -0.235 177.052 177.300 -0.022 0.000 1.537 4 P CA 0.338 63.421 63.100 -0.028 0.000 1.189 4 P CB 0.327 32.002 31.700 -0.042 0.000 1.687 5 A N 2.610 125.421 122.820 -0.016 0.000 2.328 5 A HA 0.485 4.805 4.320 0.000 0.000 0.284 5 A C 0.982 178.558 177.584 -0.013 0.000 1.160 5 A CA -0.303 51.729 52.037 -0.008 0.000 0.818 5 A CB 0.054 19.049 19.000 -0.007 0.000 1.087 5 A HN 0.696 nan 8.150 nan 0.000 0.504 6 c N 0.443 119.039 118.600 -0.005 0.000 4.210 6 c HA 0.313 4.883 4.570 0.000 0.000 0.334 6 c C 1.087 175.175 174.090 -0.003 0.000 2.231 6 c CA -0.357 55.962 56.329 -0.016 0.000 1.540 6 c CB -0.877 41.618 42.510 -0.026 0.000 2.780 6 c HN 1.158 nan 8.230 nan 0.000 0.536 7 G N 1.959 110.770 108.800 0.018 0.000 2.298 7 G HA2 0.424 4.384 3.960 0.000 0.000 0.263 7 G HA3 0.424 4.384 3.960 0.000 0.000 0.263 7 G C 0.515 175.420 174.900 0.007 0.000 1.229 7 G CA 1.099 46.220 45.100 0.035 0.000 0.976 7 G HN 1.458 nan 8.290 nan 0.000 0.459 8 S N 1.404 117.100 115.700 -0.006 0.000 2.824 8 S HA 0.100 4.570 4.470 0.000 0.000 0.216 8 S C -0.104 174.460 174.600 -0.059 0.000 0.755 8 S CA -0.545 57.636 58.200 -0.032 0.000 1.122 8 S CB -0.965 62.209 63.200 -0.042 0.000 1.416 8 S HN 0.467 nan 8.310 nan 0.000 0.522 9 I N 2.402 122.956 120.570 -0.027 0.000 2.365 9 I HA 0.372 4.542 4.170 0.000 0.000 0.291 9 I C 0.137 176.240 176.117 -0.023 0.000 1.004 9 I CA -1.099 60.184 61.300 -0.028 0.000 1.311 9 I CB 1.728 39.777 38.000 0.082 0.000 1.401 9 I HN 0.067 nan 8.210 nan 0.000 0.491 10 V N 8.305 128.146 119.914 -0.121 0.000 2.521 10 V HA 0.136 4.256 4.120 0.000 0.000 0.286 10 V C -1.964 174.239 176.094 0.182 0.000 1.034 10 V CA -1.194 61.083 62.300 -0.038 0.000 1.045 10 V CB 0.083 31.770 31.823 -0.227 0.000 0.974 10 V HN 0.602 nan 8.190 nan 0.000 0.480 11 P HA 0.355 nan 4.420 nan 0.000 0.286 11 P C 0.557 177.937 177.300 0.134 0.000 1.261 11 P CA -0.706 62.496 63.100 0.170 0.000 0.821 11 P CB 1.166 32.915 31.700 0.081 0.000 1.013 12 R N 0.968 121.478 120.500 0.016 0.000 2.189 12 R HA -0.287 4.053 4.340 0.000 0.000 0.252 12 R C 2.187 178.148 176.300 -0.565 0.000 1.134 12 R CA 2.063 57.861 56.100 -0.505 0.000 0.954 12 R CB -0.837 29.260 30.300 -0.337 0.000 0.890 12 R HN 0.396 nan 8.270 nan 0.000 0.443 13 R N 1.036 121.393 120.500 -0.237 0.000 2.134 13 R HA -0.231 4.110 4.340 0.000 0.000 0.248 13 R C 2.051 178.292 176.300 -0.099 0.000 1.143 13 R CA 2.298 58.307 56.100 -0.151 0.000 0.957 13 R CB -0.447 29.815 30.300 -0.064 0.000 0.867 13 R HN 0.450 nan 8.270 nan 0.000 0.441 14 E N -0.768 119.429 120.200 -0.006 0.000 2.150 14 E HA -0.139 4.211 4.350 0.000 0.000 0.193 14 E C 0.769 177.492 176.600 0.205 0.000 0.985 14 E CA 1.282 57.742 56.400 0.100 0.000 0.814 14 E CB -0.124 29.663 29.700 0.145 0.000 0.752 14 E HN 0.644 nan 8.360 nan 0.000 0.466 15 W N -0.240 121.119 121.300 0.099 0.000 3.223 15 W HA 0.433 5.093 4.660 0.000 0.000 0.389 15 W C -0.516 176.038 176.519 0.058 0.000 1.118 15 W CA -0.628 56.783 57.345 0.111 0.000 1.902 15 W CB -0.162 29.407 29.460 0.182 0.000 1.094 15 W HN -0.079 nan 8.180 nan 0.000 0.666 16 R N 0.652 121.112 120.500 -0.066 0.000 3.423 16 R HA -0.180 4.160 4.340 0.000 0.000 0.271 16 R C 0.289 176.423 176.300 -0.276 0.000 1.093 16 R CA 0.935 56.964 56.100 -0.120 0.000 0.730 16 R CB -2.182 28.126 30.300 0.013 0.000 1.190 16 R HN 0.303 nan 8.270 nan 0.000 0.437 17 A N 0.303 122.695 122.820 -0.712 0.000 2.425 17 A HA 0.432 4.752 4.320 0.000 0.000 0.249 17 A C 0.524 177.884 177.584 -0.374 0.000 1.084 17 A CA -0.303 51.222 52.037 -0.853 0.000 0.781 17 A CB 0.375 18.474 19.000 -1.501 0.000 1.019 17 A HN 0.305 nan 8.150 nan 0.000 0.490 18 L N 1.499 122.596 121.223 -0.209 0.000 2.439 18 L HA 0.356 4.696 4.340 0.000 0.000 0.269 18 L C 1.141 177.942 176.870 -0.114 0.000 1.179 18 L CA -0.086 54.690 54.840 -0.106 0.000 0.828 18 L CB 0.682 42.721 42.059 -0.032 0.000 1.106 18 L HN 0.822 nan 8.230 nan 0.000 0.467 19 A N 2.538 125.309 122.820 -0.083 0.000 2.520 19 A HA 0.249 4.569 4.320 0.000 0.000 0.245 19 A C 0.360 177.919 177.584 -0.042 0.000 1.072 19 A CA -0.008 51.987 52.037 -0.070 0.000 0.761 19 A CB 0.306 19.275 19.000 -0.051 0.000 1.004 19 A HN 0.671 nan 8.150 nan 0.000 0.499 20 S N 0.976 116.652 115.700 -0.040 0.000 2.592 20 S HA 0.239 4.709 4.470 0.000 0.000 0.271 20 S C 0.558 175.151 174.600 -0.012 0.000 1.326 20 S CA -0.160 58.030 58.200 -0.016 0.000 1.024 20 S CB 0.473 63.662 63.200 -0.019 0.000 0.921 20 S HN 0.683 nan 8.310 nan 0.000 0.527 21 E N 1.044 121.242 120.200 -0.002 0.000 2.630 21 E HA 0.174 4.524 4.350 0.000 0.000 0.218 21 E C -0.490 176.104 176.600 -0.010 0.000 0.977 21 E CA -0.254 56.144 56.400 -0.004 0.000 1.038 21 E CB 0.506 30.209 29.700 0.005 0.000 1.051 21 E HN 0.578 nan 8.360 nan 0.000 0.487 22 c N 1.251 119.841 118.600 -0.016 0.000 2.601 22 c HA 0.301 4.871 4.570 0.000 0.000 0.409 22 c C 1.518 175.593 174.090 -0.024 0.000 1.293 22 c CA -0.408 55.903 56.329 -0.030 0.000 2.101 22 c CB 0.322 42.806 42.510 -0.042 0.000 2.639 22 c HN 0.386 nan 8.230 nan 0.000 0.592 23 R N 0.317 120.802 120.500 -0.026 0.000 2.612 23 R HA 0.139 4.479 4.340 0.000 0.000 0.260 23 R C 0.042 176.333 176.300 -0.015 0.000 0.943 23 R CA -0.051 56.038 56.100 -0.017 0.000 1.036 23 R CB 0.129 30.421 30.300 -0.014 0.000 1.520 23 R HN 0.765 nan 8.270 nan 0.000 0.563 24 E N 1.591 121.776 120.200 -0.024 0.000 2.373 24 E HA 0.220 4.570 4.350 0.000 0.000 0.263 24 E C -0.305 176.290 176.600 -0.008 0.000 1.073 24 E CA 0.150 56.538 56.400 -0.020 0.000 0.894 24 E CB 0.879 30.559 29.700 -0.034 0.000 1.008 24 E HN -0.074 nan 8.360 nan 0.000 0.420 25 R N 1.543 122.046 120.500 0.005 0.000 2.803 25 R HA 0.459 4.799 4.340 0.000 0.000 0.276 25 R C -0.203 176.120 176.300 0.038 0.000 0.978 25 R CA -0.812 55.303 56.100 0.025 0.000 0.939 25 R CB 1.170 31.489 30.300 0.032 0.000 1.179 25 R HN 0.331 nan 8.270 nan 0.000 0.472 26 L N 0.134 121.397 121.223 0.066 0.000 2.506 26 L HA 0.382 4.722 4.340 0.000 0.000 0.199 26 L C 0.130 177.047 176.870 0.079 0.000 1.178 26 L CA -0.134 54.760 54.840 0.089 0.000 0.868 26 L CB 0.483 42.624 42.059 0.137 0.000 1.451 26 L HN 0.596 nan 8.230 nan 0.000 0.526 27 T N 0.185 114.793 114.554 0.090 0.000 3.031 27 T HA 0.339 4.689 4.350 0.000 0.000 0.305 27 T C -0.879 173.866 174.700 0.076 0.000 0.985 27 T CA -0.791 61.351 62.100 0.070 0.000 1.008 27 T CB 1.189 70.092 68.868 0.058 0.000 1.005 27 T HN 0.504 nan 8.240 nan 0.000 0.444 28 R N 2.607 123.143 120.500 0.060 0.000 2.312 28 R HA 0.626 4.966 4.340 0.000 0.000 0.311 28 R C -2.504 173.809 176.300 0.022 0.000 1.004 28 R CA -1.682 54.444 56.100 0.042 0.000 0.902 28 R CB 0.174 30.487 30.300 0.022 0.000 1.073 28 R HN 0.308 nan 8.270 nan 0.000 0.457 29 P HA 0.075 nan 4.420 nan 0.000 0.271 29 P C -0.519 176.820 177.300 0.065 0.000 1.216 29 P CA -0.409 62.706 63.100 0.025 0.000 0.771 29 P CB 1.209 32.916 31.700 0.013 0.000 0.864 30 V N 4.930 124.898 119.914 0.090 0.000 2.465 30 V HA 0.198 4.318 4.120 0.000 0.000 0.279 30 V C 2.025 178.212 176.094 0.154 0.000 1.045 30 V CA -0.284 62.110 62.300 0.155 0.000 0.938 30 V CB 1.209 33.159 31.823 0.212 0.000 0.986 30 V HN 0.675 nan 8.190 nan 0.000 0.467 31 R N 3.384 123.984 120.500 0.167 0.000 2.173 31 R HA 0.083 4.423 4.340 0.000 0.000 0.208 31 R C -0.438 175.847 176.300 -0.025 0.000 1.035 31 R CA 0.716 56.824 56.100 0.013 0.000 1.004 31 R CB 0.245 30.443 30.300 -0.171 0.000 0.917 31 R HN 0.627 nan 8.270 nan 0.000 0.462 32 Y N -1.046 119.416 120.300 0.270 0.000 2.562 32 Y HA 0.519 5.069 4.550 0.000 0.000 0.343 32 Y C -0.595 175.454 175.900 0.249 0.000 1.025 32 Y CA -1.212 57.055 58.100 0.277 0.000 1.082 32 Y CB 2.121 40.758 38.460 0.294 0.000 1.264 32 Y HN -0.383 nan 8.280 nan 0.000 0.478 33 V N 2.810 122.964 119.914 0.401 0.000 2.443 33 V HA 0.403 4.524 4.120 0.000 0.000 0.293 33 V C -0.974 175.233 176.094 0.189 0.000 1.021 33 V CA -0.861 61.600 62.300 0.268 0.000 0.848 33 V CB 1.582 33.555 31.823 0.249 0.000 0.998 33 V HN 0.568 nan 8.190 nan 0.000 0.424 34 V N 6.102 126.074 119.914 0.098 0.000 2.350 34 V HA 0.399 4.520 4.120 0.000 0.000 0.276 34 V C 0.046 176.146 176.094 0.010 0.000 1.028 34 V CA -0.608 61.702 62.300 0.018 0.000 0.860 34 V CB 1.666 33.492 31.823 0.004 0.000 0.990 34 V HN 0.566 nan 8.190 nan 0.000 0.453 35 V N 5.472 125.433 119.914 0.077 0.000 2.383 35 V HA 0.553 4.673 4.120 0.000 0.000 0.275 35 V C 0.460 176.627 176.094 0.122 0.000 1.036 35 V CA 0.024 62.397 62.300 0.123 0.000 0.889 35 V CB 1.404 33.313 31.823 0.144 0.000 0.985 35 V HN 1.060 nan 8.190 nan 0.000 0.459 36 S N 3.720 119.493 115.700 0.121 0.000 2.709 36 S HA 0.826 5.296 4.470 0.000 0.000 0.302 36 S C -0.704 174.063 174.600 0.278 0.000 1.127 36 S CA -0.841 57.486 58.200 0.212 0.000 0.905 36 S CB 2.027 65.277 63.200 0.083 0.000 1.151 36 S HN 0.969 nan 8.310 nan 0.000 0.510 37 H N -2.559 116.617 119.070 0.177 0.000 2.864 37 H HA 0.694 5.250 4.556 -0.000 0.000 0.354 37 H C 0.464 175.905 175.328 0.188 0.000 1.208 37 H CA -0.536 55.632 56.048 0.201 0.000 1.191 37 H CB 1.451 31.394 29.762 0.300 0.000 1.889 37 H HN 0.640 nan 8.280 nan 0.000 0.574 38 T N -2.318 112.216 114.554 -0.033 0.000 3.086 38 T HA 0.327 4.677 4.350 0.000 0.000 0.250 38 T C 1.428 175.971 174.700 -0.262 0.000 1.074 38 T CA 0.028 62.087 62.100 -0.067 0.000 0.988 38 T CB -0.232 68.664 68.868 0.046 0.000 0.988 38 T HN 1.143 nan 8.240 nan 0.000 0.530 39 A N 0.242 122.627 122.820 -0.724 0.000 2.765 39 A HA -0.012 4.308 4.320 0.000 0.000 0.286 39 A C 1.054 178.555 177.584 -0.138 0.000 1.457 39 A CA 1.127 52.899 52.037 -0.443 0.000 0.899 39 A CB -2.123 16.682 19.000 -0.326 0.000 0.983 39 A HN 1.113 nan 8.150 nan 0.000 0.584 40 G N -1.031 107.715 108.800 -0.090 0.000 2.702 40 G HA2 0.640 4.600 3.960 0.000 0.000 0.254 40 G HA3 0.640 4.600 3.960 0.000 0.000 0.254 40 G C 0.238 175.112 174.900 -0.043 0.000 1.380 40 G CA 0.459 45.524 45.100 -0.058 0.000 1.042 40 G HN 1.727 nan 8.290 nan 0.000 0.557 41 S N -1.174 114.486 115.700 -0.068 0.000 2.537 41 S HA 0.439 4.909 4.470 0.000 0.000 0.275 41 S C 0.115 174.659 174.600 -0.093 0.000 1.272 41 S CA -0.593 57.542 58.200 -0.109 0.000 1.050 41 S CB 0.499 63.602 63.200 -0.160 0.000 0.961 41 S HN 0.908 nan 8.310 nan 0.000 0.496 42 H N 0.169 119.206 119.070 -0.055 0.000 2.546 42 H HA 0.694 5.249 4.556 -0.000 0.000 0.365 42 H C 0.353 175.671 175.328 -0.018 0.000 1.220 42 H CA -0.806 55.229 56.048 -0.022 0.000 1.386 42 H CB 0.375 30.124 29.762 -0.021 0.000 1.510 42 H HN 0.941 nan 8.280 nan 0.000 0.591 43 c N 1.201 119.864 118.600 0.105 0.000 2.889 43 c HA 0.568 5.138 4.570 0.000 0.000 0.307 43 c C -0.639 173.531 174.090 0.134 0.000 1.251 43 c CA -0.525 55.832 56.329 0.047 0.000 1.593 43 c CB 1.824 44.321 42.510 -0.022 0.000 2.104 43 c HN 1.054 nan 8.230 nan 0.000 0.476 44 D N -0.062 120.402 120.400 0.107 0.000 2.712 44 D HA 0.282 4.922 4.640 0.000 0.000 0.300 44 D C -0.073 176.278 176.300 0.085 0.000 1.521 44 D CA 0.210 54.278 54.000 0.113 0.000 0.790 44 D CB -0.108 40.767 40.800 0.126 0.000 1.155 44 D HN 1.050 nan 8.370 nan 0.000 0.456 45 T N -4.045 110.556 114.554 0.079 0.000 2.982 45 T HA 0.429 4.779 4.350 0.000 0.000 0.321 45 T C -2.666 172.093 174.700 0.098 0.000 1.229 45 T CA -1.478 60.667 62.100 0.075 0.000 1.044 45 T CB 2.308 71.209 68.868 0.055 0.000 1.184 45 T HN -0.413 nan 8.240 nan 0.000 0.477 46 P HA -0.057 nan 4.420 nan 0.000 0.222 46 P C 1.349 178.736 177.300 0.144 0.000 1.142 46 P CA 1.382 64.576 63.100 0.155 0.000 0.788 46 P CB -0.037 31.724 31.700 0.101 0.000 0.767 47 A N -0.353 122.522 122.820 0.092 0.000 1.871 47 A HA -0.076 4.244 4.320 0.000 0.000 0.211 47 A C 2.302 179.914 177.584 0.047 0.000 1.207 47 A CA 1.602 53.682 52.037 0.071 0.000 0.620 47 A CB -1.295 17.735 19.000 0.051 0.000 0.860 47 A HN 0.284 nan 8.150 nan 0.000 0.450 48 S N -1.052 114.665 115.700 0.029 0.000 2.453 48 S HA -0.128 4.342 4.470 0.000 0.000 0.231 48 S C 1.747 176.321 174.600 -0.043 0.000 1.005 48 S CA 1.240 59.437 58.200 -0.004 0.000 0.949 48 S CB -0.964 62.233 63.200 -0.005 0.000 0.774 48 S HN 0.530 nan 8.310 nan 0.000 0.510 49 c N 1.596 120.169 118.600 -0.045 0.000 2.507 49 c HA 0.477 5.047 4.570 0.000 0.000 0.280 49 c C 3.143 177.003 174.090 -0.382 0.000 1.345 49 c CA 0.177 56.381 56.329 -0.209 0.000 1.736 49 c CB -1.344 41.074 42.510 -0.153 0.000 2.060 49 c HN 0.732 nan 8.230 nan 0.000 0.498 50 A N -0.105 122.639 122.820 -0.127 0.000 2.216 50 A HA -0.160 4.160 4.320 0.000 0.000 0.214 50 A C 1.986 179.580 177.584 0.016 0.000 1.160 50 A CA 1.507 53.542 52.037 -0.002 0.000 0.725 50 A CB -0.382 18.771 19.000 0.256 0.000 0.784 50 A HN 0.600 nan 8.150 nan 0.000 0.472 51 Q N -0.738 119.037 119.800 -0.042 0.000 2.013 51 Q HA -0.060 4.280 4.340 0.000 0.000 0.195 51 Q C 2.218 178.181 176.000 -0.061 0.000 0.974 51 Q CA 1.486 57.278 55.803 -0.018 0.000 0.826 51 Q CB -0.324 28.399 28.738 -0.024 0.000 0.895 51 Q HN 0.519 nan 8.270 nan 0.000 0.448 52 Q N -0.208 119.513 119.800 -0.132 0.000 2.084 52 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 52 Q C 1.929 177.802 176.000 -0.211 0.000 0.978 52 Q CA 1.556 57.267 55.803 -0.153 0.000 0.844 52 Q CB -0.517 28.119 28.738 -0.170 0.000 0.898 52 Q HN 0.467 nan 8.270 nan 0.000 0.426 53 A N 0.801 123.386 122.820 -0.391 0.000 1.908 53 A HA -0.253 4.067 4.320 0.000 0.000 0.218 53 A C 2.055 179.507 177.584 -0.220 0.000 1.181 53 A CA 1.742 53.404 52.037 -0.625 0.000 0.627 53 A CB -0.536 17.704 19.000 -1.266 0.000 0.818 53 A HN 0.430 nan 8.150 nan 0.000 0.445 54 Q N -0.563 119.291 119.800 0.090 0.000 2.167 54 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 54 Q C 1.907 177.989 176.000 0.138 0.000 0.970 54 Q CA 1.513 57.492 55.803 0.293 0.000 0.855 54 Q CB -0.226 28.652 28.738 0.233 0.000 0.911 54 Q HN 0.832 nan 8.270 nan 0.000 0.438 55 N N -0.358 118.366 118.700 0.041 0.000 2.062 55 N HA -0.134 4.606 4.740 0.000 0.000 0.191 55 N C 1.797 177.325 175.510 0.031 0.000 1.042 55 N CA 1.194 54.258 53.050 0.023 0.000 0.845 55 N CB -0.009 38.466 38.487 -0.021 0.000 1.024 55 N HN -0.043 nan 8.380 nan 0.000 0.424 56 V N 1.588 121.490 119.914 -0.020 0.000 2.453 56 V HA -0.276 3.844 4.120 0.000 0.000 0.252 56 V C 2.422 178.422 176.094 -0.157 0.000 1.068 56 V CA 1.652 63.926 62.300 -0.044 0.000 1.070 56 V CB -0.626 31.152 31.823 -0.074 0.000 0.664 56 V HN 0.421 nan 8.190 nan 0.000 0.461 57 Q N -0.654 119.130 119.800 -0.026 0.000 2.096 57 Q HA -0.165 4.175 4.340 0.000 0.000 0.197 57 Q C 2.484 178.542 176.000 0.097 0.000 0.964 57 Q CA 1.693 57.524 55.803 0.046 0.000 0.838 57 Q CB -0.115 28.771 28.738 0.247 0.000 0.906 57 Q HN 0.587 nan 8.270 nan 0.000 0.444 58 S N -0.424 115.344 115.700 0.113 0.000 2.423 58 S HA -0.155 4.315 4.470 0.000 0.000 0.231 58 S C 1.647 176.340 174.600 0.154 0.000 1.014 58 S CA 0.827 59.095 58.200 0.113 0.000 0.965 58 S CB -0.323 62.933 63.200 0.093 0.000 0.785 58 S HN 0.596 nan 8.310 nan 0.000 0.495 59 Y N 1.425 121.743 120.300 0.030 0.000 2.314 59 Y HA 0.037 4.586 4.550 -0.000 0.000 0.293 59 Y C 1.941 177.895 175.900 0.090 0.000 1.129 59 Y CA 1.696 59.824 58.100 0.047 0.000 1.201 59 Y CB -0.734 37.767 38.460 0.067 0.000 0.999 59 Y HN 0.527 nan 8.280 nan 0.000 0.541 60 H N -1.772 117.198 119.070 -0.168 0.000 2.415 60 H HA -0.001 4.555 4.556 0.000 0.000 0.297 60 H C 2.195 177.446 175.328 -0.128 0.000 1.048 60 H CA 1.350 57.222 56.048 -0.294 0.000 1.365 60 H CB 0.290 30.090 29.762 0.063 0.000 1.421 60 H HN 0.361 nan 8.280 nan 0.000 0.533 61 V N -1.084 118.906 119.914 0.126 0.000 2.949 61 V HA 0.094 4.214 4.120 0.000 0.000 0.245 61 V C 1.983 178.101 176.094 0.040 0.000 1.086 61 V CA 0.765 63.127 62.300 0.105 0.000 1.097 61 V CB 0.161 32.053 31.823 0.116 0.000 0.762 61 V HN 0.056 nan 8.190 nan 0.000 0.470 62 R N 0.039 120.559 120.500 0.034 0.000 2.112 62 R HA 0.165 4.505 4.340 0.000 0.000 0.216 62 R C 2.191 178.490 176.300 -0.001 0.000 1.080 62 R CA 1.266 57.381 56.100 0.025 0.000 0.996 62 R CB -0.004 30.323 30.300 0.046 0.000 0.902 62 R HN 0.566 nan 8.270 nan 0.000 0.449 63 N N 0.156 118.841 118.700 -0.026 0.000 2.324 63 N HA 0.005 4.745 4.740 0.000 0.000 0.192 63 N C 1.510 176.914 175.510 -0.177 0.000 1.046 63 N CA 0.885 53.903 53.050 -0.054 0.000 0.898 63 N CB -0.049 38.465 38.487 0.045 0.000 1.079 63 N HN 0.076 nan 8.380 nan 0.000 0.456 64 L N 1.008 121.996 121.223 -0.391 0.000 2.622 64 L HA 0.150 4.490 4.340 0.000 0.000 0.233 64 L C 0.860 177.509 176.870 -0.369 0.000 1.156 64 L CA 0.149 54.656 54.840 -0.555 0.000 0.866 64 L CB -0.896 40.465 42.059 -1.163 0.000 0.980 64 L HN 0.253 nan 8.230 nan 0.000 0.448 65 G N -0.442 108.255 108.800 -0.172 0.000 2.390 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.299 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.299 65 G C -0.103 174.874 174.900 0.129 0.000 1.002 65 G CA -0.139 44.952 45.100 -0.016 0.000 0.979 65 G HN 0.235 nan 8.290 nan 0.000 0.513 66 W N -1.331 119.934 121.300 -0.057 0.000 2.183 66 W HA 0.486 5.146 4.660 -0.000 0.000 0.348 66 W C 1.908 178.412 176.519 -0.025 0.000 1.257 66 W CA -1.187 56.124 57.345 -0.056 0.000 1.324 66 W CB 0.119 29.529 29.460 -0.084 0.000 1.144 66 W HN 0.578 nan 8.180 nan 0.000 0.622 67 c N -0.562 118.130 118.600 0.153 0.000 2.511 67 c HA 0.116 4.686 4.570 0.000 0.000 0.277 67 c C 0.081 174.216 174.090 0.074 0.000 1.451 67 c CA 0.439 56.809 56.329 0.069 0.000 1.735 67 c CB -1.776 40.733 42.510 -0.000 0.000 1.704 67 c HN 0.572 nan 8.230 nan 0.000 0.571 68 D N -2.483 118.000 120.400 0.138 0.000 3.138 68 D HA 0.045 4.685 4.640 0.000 0.000 0.293 68 D C -0.893 175.546 176.300 0.232 0.000 1.109 68 D CA -0.195 53.888 54.000 0.140 0.000 0.720 68 D CB 0.640 41.481 40.800 0.069 0.000 1.336 68 D HN 0.186 nan 8.370 nan 0.000 0.462 69 V N 1.725 121.777 119.914 0.231 0.000 2.752 69 V HA 0.359 4.479 4.120 0.000 0.000 0.306 69 V C 1.664 177.927 176.094 0.282 0.000 1.099 69 V CA 1.785 64.252 62.300 0.278 0.000 1.240 69 V CB 0.911 32.832 31.823 0.164 0.000 0.887 69 V HN 0.736 nan 8.190 nan 0.000 0.499 70 G N 5.322 114.381 108.800 0.432 0.000 2.534 70 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 70 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 70 G C 0.330 175.154 174.900 -0.127 0.000 1.128 70 G CA 0.226 45.276 45.100 -0.082 0.000 0.784 70 G HN 0.733 nan 8.290 nan 0.000 0.542 71 Y N -0.548 119.875 120.300 0.205 0.000 2.326 71 Y HA 0.324 4.874 4.550 -0.000 0.000 0.324 71 Y C 1.348 177.229 175.900 -0.033 0.000 1.291 71 Y CA -0.740 57.413 58.100 0.087 0.000 1.348 71 Y CB 0.907 39.401 38.460 0.057 0.000 1.294 71 Y HN -0.119 nan 8.280 nan 0.000 0.525 72 N N -0.169 118.568 118.700 0.062 0.000 2.395 72 N HA 0.140 4.880 4.740 0.000 0.000 0.175 72 N C -1.255 173.838 175.510 -0.696 0.000 1.029 72 N CA 0.630 53.521 53.050 -0.266 0.000 0.897 72 N CB 0.301 38.688 38.487 -0.167 0.000 0.991 72 N HN 0.377 nan 8.380 nan 0.000 0.441 73 F N -0.708 119.181 119.950 -0.100 0.000 2.654 73 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 73 F C -1.399 174.312 175.800 -0.149 0.000 1.108 73 F CA -1.028 56.880 58.000 -0.154 0.000 0.957 73 F CB 1.464 40.293 39.000 -0.285 0.000 1.309 73 F HN -0.351 nan 8.300 nan 0.000 0.446 74 L N 3.430 124.681 121.223 0.047 0.000 2.381 74 L HA 0.604 4.944 4.340 0.000 0.000 0.274 74 L C -0.953 175.876 176.870 -0.068 0.000 0.988 74 L CA -0.371 54.411 54.840 -0.096 0.000 0.824 74 L CB 1.543 43.495 42.059 -0.178 0.000 1.263 74 L HN 0.316 nan 8.230 nan 0.000 0.410 75 I N 1.855 122.288 120.570 -0.230 0.000 2.440 75 I HA 0.696 4.866 4.170 0.000 0.000 0.294 75 I C 0.787 176.852 176.117 -0.085 0.000 0.995 75 I CA -0.094 61.048 61.300 -0.263 0.000 1.306 75 I CB 1.573 39.109 38.000 -0.773 0.000 1.407 75 I HN 0.608 nan 8.210 nan 0.000 0.501 76 G N 3.170 112.001 108.800 0.051 0.000 2.482 76 G HA2 0.394 4.354 3.960 0.000 0.000 0.317 76 G HA3 0.394 4.354 3.960 0.000 0.000 0.317 76 G C 0.214 175.193 174.900 0.132 0.000 1.241 76 G CA -0.396 44.776 45.100 0.120 0.000 0.967 76 G HN 0.651 nan 8.290 nan 0.000 0.482 77 E N 0.761 121.060 120.200 0.165 0.000 2.463 77 E HA -0.144 4.206 4.350 0.000 0.000 0.201 77 E C 1.273 177.947 176.600 0.123 0.000 1.045 77 E CA 1.006 57.504 56.400 0.163 0.000 0.872 77 E CB 0.298 30.107 29.700 0.181 0.000 0.797 77 E HN 0.703 nan 8.360 nan 0.000 0.538 78 D N -0.097 120.378 120.400 0.126 0.000 2.347 78 D HA -0.059 4.581 4.640 0.000 0.000 0.215 78 D C 1.386 177.731 176.300 0.074 0.000 0.976 78 D CA 0.940 55.004 54.000 0.106 0.000 0.884 78 D CB -0.007 40.875 40.800 0.136 0.000 0.915 78 D HN 0.199 nan 8.370 nan 0.000 0.526 79 G N -0.241 108.600 108.800 0.068 0.000 2.157 79 G HA2 -0.207 3.753 3.960 0.000 0.000 0.239 79 G HA3 -0.207 3.753 3.960 0.000 0.000 0.239 79 G C 0.006 174.895 174.900 -0.017 0.000 0.982 79 G CA 0.262 45.379 45.100 0.027 0.000 0.650 79 G HN 0.396 nan 8.290 nan 0.000 0.527 80 L N 0.053 121.263 121.223 -0.023 0.000 2.334 80 L HA 0.784 5.124 4.340 0.000 0.000 0.270 80 L C 0.313 177.076 176.870 -0.177 0.000 1.018 80 L CA -1.427 53.324 54.840 -0.149 0.000 0.811 80 L CB 2.022 43.904 42.059 -0.295 0.000 1.271 80 L HN -0.105 nan 8.230 nan 0.000 0.443 81 V N 1.262 121.025 119.914 -0.252 0.000 2.370 81 V HA 0.301 4.421 4.120 0.000 0.000 0.283 81 V C -0.925 175.034 176.094 -0.224 0.000 1.023 81 V CA -0.429 61.765 62.300 -0.177 0.000 0.857 81 V CB 1.115 32.826 31.823 -0.186 0.000 0.985 81 V HN 0.360 nan 8.190 nan 0.000 0.443 82 Y N 2.424 122.683 120.300 -0.069 0.000 2.328 82 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 82 Y C 0.714 176.646 175.900 0.053 0.000 1.008 82 Y CA -0.598 57.440 58.100 -0.104 0.000 1.129 82 Y CB 0.965 39.144 38.460 -0.469 0.000 1.185 82 Y HN 0.600 nan 8.280 nan 0.000 0.476 83 E N 2.006 122.403 120.200 0.329 0.000 2.417 83 E HA 0.170 4.521 4.350 0.000 0.000 0.261 83 E C 0.223 176.951 176.600 0.214 0.000 1.000 83 E CA 0.244 56.771 56.400 0.213 0.000 0.919 83 E CB 0.636 30.487 29.700 0.251 0.000 0.955 83 E HN 0.986 nan 8.360 nan 0.000 0.455 84 G N 3.704 112.397 108.800 -0.179 0.000 3.374 84 G HA2 0.045 4.005 3.960 0.000 0.000 0.200 84 G HA3 0.045 4.005 3.960 0.000 0.000 0.200 84 G C 0.699 175.538 174.900 -0.102 0.000 1.801 84 G CA -0.288 44.800 45.100 -0.021 0.000 0.842 84 G HN 0.523 nan 8.290 nan 0.000 0.688 85 R N 0.195 120.588 120.500 -0.179 0.000 2.275 85 R HA 0.282 4.622 4.340 0.000 0.000 0.199 85 R C 1.267 177.424 176.300 -0.238 0.000 0.989 85 R CA 0.636 56.653 56.100 -0.139 0.000 1.016 85 R CB -0.134 30.118 30.300 -0.080 0.000 0.918 85 R HN 0.783 nan 8.270 nan 0.000 0.473 86 G N -0.013 108.451 108.800 -0.559 0.000 2.725 86 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 86 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 86 G C 0.024 174.715 174.900 -0.349 0.000 1.357 86 G CA -0.155 44.556 45.100 -0.647 0.000 0.866 86 G HN 0.388 nan 8.290 nan 0.000 0.548 87 W N 0.016 121.353 121.300 0.062 0.000 2.467 87 W HA 0.082 4.742 4.660 0.000 0.000 0.275 87 W C 2.520 179.087 176.519 0.081 0.000 1.239 87 W CA 0.745 58.182 57.345 0.154 0.000 1.266 87 W CB 0.001 29.569 29.460 0.179 0.000 1.112 87 W HN 0.469 nan 8.180 nan 0.000 0.576 88 N N -0.030 118.820 118.700 0.250 0.000 2.439 88 N HA 0.082 4.822 4.740 0.000 0.000 0.176 88 N C 0.141 175.708 175.510 0.095 0.000 1.029 88 N CA 0.503 53.649 53.050 0.160 0.000 0.886 88 N CB 0.077 38.640 38.487 0.126 0.000 1.057 88 N HN 0.042 nan 8.380 nan 0.000 0.437 89 I N 2.103 122.705 120.570 0.054 0.000 2.428 89 I HA 0.018 4.188 4.170 0.000 0.000 0.289 89 I C 0.761 176.891 176.117 0.021 0.000 1.019 89 I CA -0.404 60.910 61.300 0.022 0.000 1.351 89 I CB 1.012 39.008 38.000 -0.006 0.000 1.412 89 I HN -0.069 nan 8.210 nan 0.000 0.513 90 K N 5.981 126.389 120.400 0.013 0.000 2.379 90 K HA 0.352 4.672 4.320 0.000 0.000 0.284 90 K C 0.251 176.828 176.600 -0.038 0.000 1.044 90 K CA -0.277 56.015 56.287 0.009 0.000 0.974 90 K CB 0.571 33.066 32.500 -0.009 0.000 0.962 90 K HN 0.760 nan 8.250 nan 0.000 0.474 91 G N 2.010 110.807 108.800 -0.005 0.000 2.510 91 G HA2 0.507 4.467 3.960 0.000 0.000 0.280 91 G HA3 0.507 4.467 3.960 0.000 0.000 0.280 91 G C -0.988 173.774 174.900 -0.229 0.000 1.386 91 G CA -0.589 44.478 45.100 -0.054 0.000 1.047 91 G HN 0.751 nan 8.290 nan 0.000 0.527 92 A N -0.723 121.886 122.820 -0.352 0.000 2.893 92 A HA 0.603 4.923 4.320 0.000 0.000 0.333 92 A C -0.015 177.306 177.584 -0.439 0.000 1.152 92 A CA -0.188 51.483 52.037 -0.610 0.000 0.782 92 A CB 0.017 18.275 19.000 -1.236 0.000 1.108 92 A HN 1.002 nan 8.150 nan 0.000 0.469 93 H N -1.958 116.999 119.070 -0.187 0.000 3.734 93 H HA 0.564 5.120 4.556 -0.000 0.000 0.253 93 H C 0.615 175.929 175.328 -0.023 0.000 1.072 93 H CA 0.826 56.826 56.048 -0.081 0.000 1.147 93 H CB 0.565 30.353 29.762 0.045 0.000 1.495 93 H HN 0.499 nan 8.280 nan 0.000 0.588 94 A N 0.436 123.142 122.820 -0.189 0.000 2.661 94 A HA 0.712 5.032 4.320 0.000 0.000 0.278 94 A C 0.956 178.625 177.584 0.143 0.000 1.090 94 A CA 0.208 52.304 52.037 0.099 0.000 0.969 94 A CB -0.095 19.020 19.000 0.193 0.000 1.240 94 A HN 1.074 nan 8.150 nan 0.000 0.578 95 G N -0.451 108.366 108.800 0.028 0.000 2.555 95 G HA2 0.019 3.979 3.960 0.000 0.000 0.686 95 G HA3 0.019 3.979 3.960 0.000 0.000 0.686 95 G C -2.036 172.858 174.900 -0.009 0.000 1.275 95 G CA -0.264 44.868 45.100 0.054 0.000 0.871 95 G HN -0.054 nan 8.290 nan 0.000 0.603 96 P HA -0.075 nan 4.420 nan 0.000 0.217 96 P C 1.965 179.199 177.300 -0.111 0.000 1.148 96 P CA 2.671 65.729 63.100 -0.070 0.000 0.828 96 P CB -0.003 31.664 31.700 -0.056 0.000 0.783 97 T N -4.130 110.333 114.554 -0.152 0.000 3.014 97 T HA -0.060 4.290 4.350 0.000 0.000 0.263 97 T C 1.283 175.682 174.700 -0.501 0.000 1.078 97 T CA 0.808 62.697 62.100 -0.352 0.000 1.135 97 T CB -0.733 67.844 68.868 -0.484 0.000 0.895 97 T HN 0.214 nan 8.240 nan 0.000 0.480 98 W N 1.289 122.530 121.300 -0.100 0.000 2.699 98 W HA 0.328 4.988 4.660 -0.000 0.000 0.265 98 W C 2.194 178.651 176.519 -0.102 0.000 1.210 98 W CA -0.682 56.598 57.345 -0.108 0.000 1.414 98 W CB -0.410 29.003 29.460 -0.080 0.000 1.043 98 W HN 0.009 nan 8.180 nan 0.000 0.599 99 N N 0.945 119.648 118.700 0.005 0.000 2.089 99 N HA -0.213 4.527 4.740 0.000 0.000 0.198 99 N C -1.013 174.479 175.510 -0.029 0.000 1.017 99 N CA 2.107 55.065 53.050 -0.152 0.000 0.880 99 N CB -2.031 36.325 38.487 -0.217 0.000 1.042 99 N HN 0.109 nan 8.380 nan 0.000 0.446 100 P HA -0.039 nan 4.420 nan 0.000 0.218 100 P C 0.492 177.831 177.300 0.064 0.000 1.149 100 P CA 1.001 64.101 63.100 0.000 0.000 0.817 100 P CB -0.027 31.651 31.700 -0.037 0.000 0.785 101 I N -3.831 116.801 120.570 0.103 0.000 3.064 101 I HA 0.502 4.672 4.170 0.000 0.000 0.340 101 I C -0.374 175.952 176.117 0.347 0.000 1.405 101 I CA -1.008 60.413 61.300 0.202 0.000 0.912 101 I CB -0.115 37.995 38.000 0.184 0.000 1.993 101 I HN -0.216 nan 8.210 nan 0.000 0.547 102 S N 0.544 116.441 115.700 0.329 0.000 2.680 102 S HA 0.649 5.119 4.470 0.000 0.000 0.284 102 S C -1.153 173.689 174.600 0.403 0.000 1.055 102 S CA -0.909 57.535 58.200 0.407 0.000 0.849 102 S CB 0.554 64.039 63.200 0.474 0.000 1.068 102 S HN 0.138 nan 8.310 nan 0.000 0.453 103 I N 1.377 122.153 120.570 0.344 0.000 2.566 103 I HA 0.703 4.873 4.170 0.000 0.000 0.303 103 I C 0.899 177.047 176.117 0.052 0.000 0.983 103 I CA 0.155 61.612 61.300 0.262 0.000 1.235 103 I CB 1.579 39.758 38.000 0.298 0.000 1.386 103 I HN 1.018 nan 8.210 nan 0.000 0.494 104 G N 7.194 115.877 108.800 -0.196 0.000 2.814 104 G HA2 0.534 4.494 3.960 0.000 0.000 0.300 104 G HA3 0.534 4.494 3.960 0.000 0.000 0.300 104 G C -0.563 174.236 174.900 -0.170 0.000 1.406 104 G CA -0.333 44.396 45.100 -0.618 0.000 1.041 104 G HN 0.520 nan 8.290 nan 0.000 0.532 105 I N 0.201 120.726 120.570 -0.075 0.000 2.440 105 I HA 0.792 4.962 4.170 0.000 0.000 0.294 105 I C -0.645 175.405 176.117 -0.113 0.000 0.995 105 I CA -0.575 60.699 61.300 -0.044 0.000 1.306 105 I CB 1.688 39.662 38.000 -0.042 0.000 1.407 105 I HN 0.266 nan 8.210 nan 0.000 0.501 106 S N 5.347 120.900 115.700 -0.245 0.000 2.538 106 S HA 0.669 5.139 4.470 0.000 0.000 0.288 106 S C -1.073 173.417 174.600 -0.183 0.000 1.108 106 S CA -0.475 57.553 58.200 -0.287 0.000 0.971 106 S CB 0.894 63.491 63.200 -1.005 0.000 1.041 106 S HN 0.412 nan 8.310 nan 0.000 0.483 107 F N 3.806 123.693 119.950 -0.105 0.000 2.420 107 F HA 0.424 4.951 4.527 0.001 0.000 0.352 107 F C 0.805 176.663 175.800 0.097 0.000 1.108 107 F CA -0.495 57.486 58.000 -0.031 0.000 1.162 107 F CB 0.797 39.680 39.000 -0.195 0.000 1.118 107 F HN 0.417 nan 8.300 nan 0.000 0.510 108 M N 3.740 123.456 119.600 0.194 0.000 2.220 108 M HA 0.486 4.966 4.480 0.000 0.000 0.343 108 M C 0.545 177.031 176.300 0.310 0.000 1.470 108 M CA 0.352 55.742 55.300 0.149 0.000 1.161 108 M CB -0.038 32.557 32.600 -0.008 0.000 1.737 108 M HN 0.834 nan 8.290 nan 0.000 0.464 109 G N 2.273 111.234 108.800 0.269 0.000 2.369 109 G HA2 -0.054 3.906 3.960 0.000 0.000 0.293 109 G HA3 -0.054 3.906 3.960 0.000 0.000 0.293 109 G C -1.903 173.026 174.900 0.048 0.000 1.301 109 G CA -0.941 44.239 45.100 0.132 0.000 0.913 109 G HN 0.592 nan 8.290 nan 0.000 0.540 110 N N 0.036 118.612 118.700 -0.207 0.000 2.696 110 N HA 0.346 5.086 4.740 0.000 0.000 0.246 110 N C -0.693 174.684 175.510 -0.222 0.000 1.057 110 N CA -0.459 52.592 53.050 0.002 0.000 0.867 110 N CB 0.663 39.150 38.487 0.001 0.000 1.141 110 N HN 0.449 nan 8.380 nan 0.000 0.517 111 Y N 2.235 122.651 120.300 0.194 0.000 2.627 111 Y HA 0.164 4.713 4.550 -0.000 0.000 0.339 111 Y C 1.903 177.758 175.900 -0.075 0.000 1.137 111 Y CA -0.244 57.845 58.100 -0.018 0.000 1.361 111 Y CB 0.108 38.496 38.460 -0.119 0.000 1.180 111 Y HN 0.413 nan 8.280 nan 0.000 0.512 112 M N -0.126 119.484 119.600 0.015 0.000 2.132 112 M HA -0.126 4.354 4.480 0.000 0.000 0.263 112 M C 0.314 176.610 176.300 -0.006 0.000 1.065 112 M CA 1.609 56.910 55.300 0.001 0.000 1.122 112 M CB -0.511 32.101 32.600 0.021 0.000 1.365 112 M HN 0.338 nan 8.290 nan 0.000 0.411 113 N N -0.110 118.578 118.700 -0.019 0.000 2.517 113 N HA 0.226 4.966 4.740 0.000 0.000 0.285 113 N C -0.981 174.511 175.510 -0.030 0.000 1.528 113 N CA -0.097 52.941 53.050 -0.020 0.000 0.892 113 N CB 0.972 39.448 38.487 -0.018 0.000 1.356 113 N HN 0.068 nan 8.380 nan 0.000 0.495 114 R N -0.302 120.184 120.500 -0.024 0.000 2.764 114 R HA 0.577 4.917 4.340 0.000 0.000 0.270 114 R C -1.308 175.045 176.300 0.090 0.000 1.014 114 R CA -0.950 55.138 56.100 -0.019 0.000 0.904 114 R CB 1.866 32.091 30.300 -0.126 0.000 1.236 114 R HN -0.119 nan 8.270 nan 0.000 0.466 115 V N -0.013 119.956 119.914 0.091 0.000 2.495 115 V HA 0.477 4.597 4.120 0.000 0.000 0.298 115 V C -2.136 174.059 176.094 0.169 0.000 1.031 115 V CA -2.330 60.034 62.300 0.106 0.000 0.871 115 V CB 1.437 33.278 31.823 0.030 0.000 0.988 115 V HN 0.657 nan 8.190 nan 0.000 0.432 116 P HA 0.212 nan 4.420 nan 0.000 0.268 116 P C -2.431 174.951 177.300 0.137 0.000 1.204 116 P CA -0.877 62.350 63.100 0.213 0.000 0.768 116 P CB 0.161 31.826 31.700 -0.058 0.000 0.842 117 P HA -0.002 nan 4.420 nan 0.000 0.267 117 P C -1.965 175.394 177.300 0.098 0.000 1.195 117 P CA -0.911 62.246 63.100 0.094 0.000 0.773 117 P CB -0.538 31.214 31.700 0.085 0.000 0.837 118 P HA -0.167 nan 4.420 nan 0.000 0.217 118 P C 1.664 179.007 177.300 0.071 0.000 1.151 118 P CA 1.768 64.910 63.100 0.069 0.000 0.849 118 P CB -0.147 31.581 31.700 0.047 0.000 0.787 119 R N -0.425 120.113 120.500 0.064 0.000 2.094 119 R HA -0.172 4.168 4.340 0.000 0.000 0.239 119 R C 2.310 178.647 176.300 0.062 0.000 1.137 119 R CA 1.834 57.965 56.100 0.051 0.000 0.943 119 R CB -1.411 28.920 30.300 0.052 0.000 0.850 119 R HN 0.180 nan 8.270 nan 0.000 0.433 120 A N 1.411 124.296 122.820 0.108 0.000 1.883 120 A HA -0.146 4.174 4.320 0.000 0.000 0.217 120 A C 2.284 179.980 177.584 0.187 0.000 1.186 120 A CA 1.286 53.406 52.037 0.139 0.000 0.624 120 A CB -0.622 18.537 19.000 0.265 0.000 0.822 120 A HN 0.173 nan 8.150 nan 0.000 0.444 121 L N -1.130 120.238 121.223 0.242 0.000 1.970 121 L HA -0.217 4.123 4.340 0.000 0.000 0.212 121 L C 2.806 179.735 176.870 0.098 0.000 1.071 121 L CA 2.010 57.011 54.840 0.268 0.000 0.751 121 L CB -0.580 41.613 42.059 0.223 0.000 0.889 121 L HN 0.458 nan 8.230 nan 0.000 0.432 122 R N 0.264 120.789 120.500 0.042 0.000 2.096 122 R HA -0.240 4.100 4.340 0.000 0.000 0.240 122 R C 2.333 178.601 176.300 -0.052 0.000 1.139 122 R CA 1.692 57.779 56.100 -0.021 0.000 0.952 122 R CB -0.362 29.933 30.300 -0.009 0.000 0.854 122 R HN 0.380 nan 8.270 nan 0.000 0.436 123 A N 0.722 123.518 122.820 -0.039 0.000 1.859 123 A HA -0.228 4.092 4.320 0.000 0.000 0.217 123 A C 2.399 179.905 177.584 -0.130 0.000 1.198 123 A CA 2.247 54.234 52.037 -0.084 0.000 0.629 123 A CB -1.116 17.833 19.000 -0.084 0.000 0.830 123 A HN 0.599 nan 8.150 nan 0.000 0.446 124 A N -1.435 121.312 122.820 -0.122 0.000 1.845 124 A HA -0.203 4.117 4.320 0.000 0.000 0.215 124 A C 2.140 179.610 177.584 -0.190 0.000 1.195 124 A CA 2.155 54.105 52.037 -0.145 0.000 0.616 124 A CB -0.738 18.263 19.000 0.003 0.000 0.832 124 A HN 0.536 nan 8.150 nan 0.000 0.443 125 Q N -0.034 119.608 119.800 -0.263 0.000 2.308 125 Q HA -0.219 4.121 4.340 0.000 0.000 0.209 125 Q C 1.682 177.538 176.000 -0.240 0.000 0.985 125 Q CA 2.077 57.641 55.803 -0.398 0.000 0.881 125 Q CB -0.433 28.036 28.738 -0.448 0.000 0.917 125 Q HN 0.783 nan 8.270 nan 0.000 0.443 126 N N -1.253 117.341 118.700 -0.176 0.000 2.305 126 N HA -0.096 4.644 4.740 0.000 0.000 0.179 126 N C 1.360 176.790 175.510 -0.134 0.000 1.019 126 N CA 0.716 53.687 53.050 -0.133 0.000 0.869 126 N CB -0.236 38.187 38.487 -0.106 0.000 1.000 126 N HN 0.297 nan 8.380 nan 0.000 0.431 127 L N 0.792 121.916 121.223 -0.165 0.000 2.081 127 L HA -0.047 4.293 4.340 0.000 0.000 0.212 127 L C 1.834 178.642 176.870 -0.102 0.000 1.080 127 L CA 1.508 56.237 54.840 -0.185 0.000 0.754 127 L CB -0.622 41.240 42.059 -0.327 0.000 0.893 127 L HN 0.291 nan 8.230 nan 0.000 0.433 128 L N -0.813 120.312 121.223 -0.164 0.000 1.994 128 L HA -0.193 4.147 4.340 0.000 0.000 0.208 128 L C 2.727 179.458 176.870 -0.232 0.000 1.071 128 L CA 1.261 55.950 54.840 -0.252 0.000 0.745 128 L CB -1.127 40.720 42.059 -0.354 0.000 0.892 128 L HN 0.382 nan 8.230 nan 0.000 0.431 129 A N -0.784 121.944 122.820 -0.153 0.000 1.958 129 A HA -0.333 3.987 4.320 0.000 0.000 0.221 129 A C 2.479 179.989 177.584 -0.123 0.000 1.178 129 A CA 2.208 54.182 52.037 -0.105 0.000 0.642 129 A CB -1.345 17.607 19.000 -0.081 0.000 0.816 129 A HN 0.598 nan 8.150 nan 0.000 0.453 130 c N -1.191 117.341 118.600 -0.114 0.000 2.455 130 c HA 0.068 4.638 4.570 0.000 0.000 0.281 130 c C 3.069 176.968 174.090 -0.318 0.000 1.237 130 c CA 1.225 57.481 56.329 -0.121 0.000 1.726 130 c CB -1.573 40.949 42.510 0.021 0.000 2.068 130 c HN 0.685 nan 8.230 nan 0.000 0.466 131 G N 0.132 108.630 108.800 -0.503 0.000 2.597 131 G HA2 -0.279 3.681 3.960 0.000 0.000 0.222 131 G HA3 -0.279 3.681 3.960 0.000 0.000 0.222 131 G C 1.590 176.128 174.900 -0.603 0.000 1.135 131 G CA 1.862 46.288 45.100 -1.122 0.000 0.759 131 G HN 0.493 nan 8.290 nan 0.000 0.595 132 V N 1.425 121.132 119.914 -0.345 0.000 2.237 132 V HA -0.103 4.017 4.120 0.000 0.000 0.245 132 V C 3.325 179.322 176.094 -0.162 0.000 1.046 132 V CA 2.203 64.398 62.300 -0.176 0.000 1.007 132 V CB -1.213 30.578 31.823 -0.053 0.000 0.638 132 V HN 0.506 nan 8.190 nan 0.000 0.445 133 A N -0.340 122.388 122.820 -0.153 0.000 1.940 133 A HA -0.152 4.168 4.320 0.000 0.000 0.219 133 A C 2.229 179.726 177.584 -0.145 0.000 1.176 133 A CA 1.889 53.854 52.037 -0.120 0.000 0.631 133 A CB -0.578 18.364 19.000 -0.096 0.000 0.814 133 A HN 0.520 nan 8.150 nan 0.000 0.446 134 L N -2.265 118.822 121.223 -0.226 0.000 2.179 134 L HA 0.115 4.455 4.340 0.000 0.000 0.208 134 L C 1.995 178.736 176.870 -0.214 0.000 1.096 134 L CA 0.926 55.629 54.840 -0.228 0.000 0.779 134 L CB -0.192 41.667 42.059 -0.333 0.000 0.922 134 L HN 0.622 nan 8.230 nan 0.000 0.443 135 G N -1.700 106.949 108.800 -0.252 0.000 2.229 135 G HA2 -0.247 3.713 3.960 0.000 0.000 0.189 135 G HA3 -0.247 3.713 3.960 0.000 0.000 0.189 135 G C 1.052 175.829 174.900 -0.205 0.000 1.000 135 G CA 0.349 45.343 45.100 -0.176 0.000 0.663 135 G HN 0.320 nan 8.290 nan 0.000 0.493 136 A N -0.074 122.520 122.820 -0.378 0.000 1.908 136 A HA 0.392 4.712 4.320 0.000 0.000 0.218 136 A C 1.316 178.791 177.584 -0.182 0.000 1.181 136 A CA 1.450 53.286 52.037 -0.335 0.000 0.627 136 A CB -0.200 18.319 19.000 -0.802 0.000 0.818 136 A HN 0.774 nan 8.150 nan 0.000 0.445 137 L N -0.269 120.795 121.223 -0.264 0.000 2.334 137 L HA 0.347 4.687 4.340 0.000 0.000 0.275 137 L C 0.206 177.074 176.870 -0.004 0.000 1.036 137 L CA -0.955 53.823 54.840 -0.103 0.000 0.807 137 L CB 1.189 43.100 42.059 -0.247 0.000 1.231 137 L HN 0.260 nan 8.230 nan 0.000 0.438 138 R N 0.677 121.232 120.500 0.091 0.000 2.623 138 R HA 0.006 4.346 4.340 0.000 0.000 0.271 138 R C 1.384 177.787 176.300 0.170 0.000 1.043 138 R CA 0.273 56.429 56.100 0.094 0.000 1.083 138 R CB 0.723 31.070 30.300 0.078 0.000 0.974 138 R HN 0.858 nan 8.270 nan 0.000 0.436 139 S N 1.919 117.683 115.700 0.106 0.000 2.407 139 S HA -0.264 4.206 4.470 0.000 0.000 0.235 139 S C 0.957 175.667 174.600 0.183 0.000 1.036 139 S CA 1.806 60.084 58.200 0.129 0.000 1.013 139 S CB -0.484 62.752 63.200 0.060 0.000 0.820 139 S HN 0.873 nan 8.310 nan 0.000 0.476 140 N N 0.378 119.147 118.700 0.115 0.000 2.538 140 N HA 0.277 5.017 4.740 0.000 0.000 0.291 140 N C -0.070 175.445 175.510 0.008 0.000 1.323 140 N CA -1.063 52.003 53.050 0.026 0.000 0.934 140 N CB -0.201 38.264 38.487 -0.036 0.000 1.255 140 N HN 0.616 nan 8.380 nan 0.000 0.509 141 Y N -0.405 119.978 120.300 0.138 0.000 2.641 141 Y HA 0.144 4.694 4.550 -0.000 0.000 0.351 141 Y C -0.092 175.912 175.900 0.173 0.000 1.269 141 Y CA -0.692 57.453 58.100 0.075 0.000 1.485 141 Y CB 0.483 38.968 38.460 0.041 0.000 1.364 141 Y HN 0.127 nan 8.280 nan 0.000 0.651 142 E N 1.392 121.694 120.200 0.171 0.000 2.187 142 E HA 0.499 4.850 4.350 0.000 0.000 0.268 142 E C -1.234 175.545 176.600 0.298 0.000 0.896 142 E CA -1.107 55.383 56.400 0.151 0.000 0.766 142 E CB 2.527 32.262 29.700 0.059 0.000 1.142 142 E HN 0.490 nan 8.360 nan 0.000 0.408 143 V N 2.854 122.935 119.914 0.280 0.000 2.567 143 V HA 0.322 4.442 4.120 0.000 0.000 0.289 143 V C 0.031 176.109 176.094 -0.026 0.000 1.049 143 V CA -0.382 62.081 62.300 0.271 0.000 0.969 143 V CB 1.373 33.478 31.823 0.470 0.000 0.995 143 V HN 0.561 nan 8.190 nan 0.000 0.471 144 K N 1.410 121.795 120.400 -0.025 0.000 2.444 144 K HA 0.755 5.075 4.320 0.000 0.000 0.252 144 K C -0.129 176.467 176.600 -0.006 0.000 0.993 144 K CA -0.220 55.956 56.287 -0.186 0.000 0.847 144 K CB 2.042 34.383 32.500 -0.265 0.000 1.340 144 K HN 0.854 nan 8.250 nan 0.000 0.446 145 G N -0.168 108.679 108.800 0.079 0.000 2.371 145 G HA2 0.164 4.124 3.960 0.000 0.000 0.326 145 G HA3 0.164 4.124 3.960 0.000 0.000 0.326 145 G C 0.228 175.189 174.900 0.101 0.000 1.127 145 G CA -0.111 45.130 45.100 0.234 0.000 0.885 145 G HN 0.865 nan 8.290 nan 0.000 0.477 146 H N 1.881 120.949 119.070 -0.003 0.000 2.289 146 H HA -0.221 4.336 4.556 0.001 0.000 0.296 146 H C 2.590 177.884 175.328 -0.056 0.000 1.091 146 H CA 1.874 57.923 56.048 0.001 0.000 1.274 146 H CB 0.306 30.119 29.762 0.084 0.000 1.364 146 H HN 0.608 nan 8.280 nan 0.000 0.490 147 R N 0.267 120.711 120.500 -0.093 0.000 2.293 147 R HA -0.093 4.247 4.340 0.000 0.000 0.219 147 R C 1.038 177.256 176.300 -0.138 0.000 1.091 147 R CA 1.680 57.650 56.100 -0.217 0.000 1.004 147 R CB -0.096 29.973 30.300 -0.385 0.000 0.865 147 R HN 0.349 nan 8.270 nan 0.000 0.469 148 D N 0.883 121.235 120.400 -0.080 0.000 2.224 148 D HA -0.086 4.554 4.640 0.000 0.000 0.205 148 D C 1.501 177.763 176.300 -0.064 0.000 0.965 148 D CA 1.452 55.429 54.000 -0.038 0.000 0.852 148 D CB 0.456 41.238 40.800 -0.030 0.000 0.947 148 D HN 0.310 nan 8.370 nan 0.000 0.494 149 V N -3.284 116.574 119.914 -0.094 0.000 3.253 149 V HA 0.367 4.488 4.120 0.000 0.000 0.320 149 V C -0.264 175.887 176.094 0.095 0.000 1.442 149 V CA -0.284 61.987 62.300 -0.048 0.000 1.097 149 V CB 0.075 31.593 31.823 -0.509 0.000 1.008 149 V HN -0.127 nan 8.190 nan 0.000 0.463 150 Q N 0.302 120.132 119.800 0.051 0.000 2.479 150 Q HA 0.391 4.731 4.340 0.000 0.000 0.276 150 Q C -3.174 172.803 176.000 -0.040 0.000 0.989 150 Q CA -1.315 54.517 55.803 0.048 0.000 0.864 150 Q CB 2.515 31.315 28.738 0.103 0.000 1.444 150 Q HN 0.109 nan 8.270 nan 0.000 0.388 151 P HA 0.174 nan 4.420 nan 0.000 0.268 151 P C -0.751 176.497 177.300 -0.086 0.000 1.485 151 P CA 0.608 63.681 63.100 -0.045 0.000 1.102 151 P CB 0.370 32.063 31.700 -0.012 0.000 1.501 152 T N 1.871 116.341 114.554 -0.140 0.000 2.733 152 T HA 0.220 4.570 4.350 0.000 0.000 0.312 152 T C 0.189 174.793 174.700 -0.159 0.000 1.590 152 T CA -0.448 61.560 62.100 -0.154 0.000 1.005 152 T CB 0.523 69.233 68.868 -0.264 0.000 1.528 152 T HN -0.186 nan 8.240 nan 0.000 0.496 153 L N 1.709 122.878 121.223 -0.090 0.000 2.270 153 L HA 0.369 4.709 4.340 0.000 0.000 0.210 153 L C 1.688 178.482 176.870 -0.127 0.000 1.104 153 L CA 1.090 55.875 54.840 -0.092 0.000 0.804 153 L CB -0.764 41.288 42.059 -0.011 0.000 0.937 153 L HN 0.680 nan 8.230 nan 0.000 0.450 154 S N 1.425 117.127 115.700 0.004 0.000 2.554 154 S HA -0.014 4.456 4.470 0.000 0.000 0.290 154 S C -1.712 172.833 174.600 -0.091 0.000 1.309 154 S CA -0.630 57.633 58.200 0.105 0.000 1.047 154 S CB 0.352 63.794 63.200 0.402 0.000 0.828 154 S HN 0.128 nan 8.310 nan 0.000 0.509 155 P HA 0.257 nan 4.420 nan 0.000 0.244 155 P C 0.314 177.222 177.300 -0.654 0.000 1.632 155 P CA 0.289 63.299 63.100 -0.151 0.000 0.944 155 P CB -0.879 30.803 31.700 -0.029 0.000 1.569 156 G N 0.307 108.626 108.800 -0.802 0.000 2.629 156 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 156 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 156 G C -0.095 174.695 174.900 -0.184 0.000 1.232 156 G CA -0.492 44.287 45.100 -0.535 0.000 0.803 156 G HN 0.064 nan 8.290 nan 0.000 0.638 157 D N 0.213 120.564 120.400 -0.082 0.000 2.091 157 D HA -0.046 4.594 4.640 0.000 0.000 0.199 157 D C 2.625 178.929 176.300 0.006 0.000 0.980 157 D CA 1.042 55.035 54.000 -0.012 0.000 0.831 157 D CB 0.231 41.024 40.800 -0.011 0.000 0.987 157 D HN 0.366 nan 8.370 nan 0.000 0.460 158 R N 0.417 120.907 120.500 -0.017 0.000 2.115 158 R HA -0.030 4.310 4.340 0.000 0.000 0.226 158 R C 2.081 178.318 176.300 -0.105 0.000 1.100 158 R CA 0.210 56.284 56.100 -0.043 0.000 0.980 158 R CB -0.547 29.742 30.300 -0.019 0.000 0.875 158 R HN 0.118 nan 8.270 nan 0.000 0.445 159 L N -0.414 120.733 121.223 -0.126 0.000 2.083 159 L HA -0.146 4.194 4.340 0.000 0.000 0.209 159 L C 1.853 178.542 176.870 -0.302 0.000 1.083 159 L CA 1.717 56.368 54.840 -0.315 0.000 0.752 159 L CB -0.717 41.041 42.059 -0.501 0.000 0.899 159 L HN 0.188 nan 8.230 nan 0.000 0.433 160 Y N 0.848 120.966 120.300 -0.304 0.000 2.181 160 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 160 Y C 2.385 178.111 175.900 -0.289 0.000 1.146 160 Y CA 2.079 60.017 58.100 -0.270 0.000 1.164 160 Y CB -0.306 38.044 38.460 -0.185 0.000 0.982 160 Y HN 0.402 nan 8.280 nan 0.000 0.515 161 E N 0.096 120.099 120.200 -0.328 0.000 2.070 161 E HA -0.256 4.094 4.350 0.000 0.000 0.197 161 E C 2.274 178.611 176.600 -0.439 0.000 1.004 161 E CA 1.968 58.134 56.400 -0.389 0.000 0.805 161 E CB -0.406 29.171 29.700 -0.204 0.000 0.744 161 E HN 0.530 nan 8.360 nan 0.000 0.451 162 I N 1.476 121.825 120.570 -0.368 0.000 2.208 162 I HA -0.280 3.890 4.170 0.000 0.000 0.245 162 I C 2.689 178.440 176.117 -0.610 0.000 1.097 162 I CA 1.201 62.288 61.300 -0.354 0.000 1.363 162 I CB -0.572 37.269 38.000 -0.264 0.000 1.051 162 I HN 0.202 nan 8.210 nan 0.000 0.413 163 I N -1.213 118.827 120.570 -0.882 0.000 2.493 163 I HA -0.218 3.952 4.170 0.000 0.000 0.254 163 I C 2.180 177.816 176.117 -0.802 0.000 1.160 163 I CA 1.229 61.752 61.300 -1.295 0.000 1.445 163 I CB -0.699 36.673 38.000 -1.047 0.000 1.086 163 I HN 0.246 nan 8.210 nan 0.000 0.433 164 Q N 1.061 120.292 119.800 -0.950 0.000 2.364 164 Q HA -0.117 4.223 4.340 0.000 0.000 0.209 164 Q C 1.952 177.573 176.000 -0.633 0.000 0.977 164 Q CA 1.778 56.782 55.803 -1.332 0.000 0.885 164 Q CB -0.268 27.776 28.738 -1.158 0.000 0.941 164 Q HN 0.589 nan 8.270 nan 0.000 0.464 165 T N -0.224 114.104 114.554 -0.376 0.000 2.978 165 T HA -0.056 4.294 4.350 0.000 0.000 0.262 165 T C 0.130 174.921 174.700 0.151 0.000 1.063 165 T CA 0.005 62.048 62.100 -0.096 0.000 1.140 165 T CB 0.014 68.861 68.868 -0.034 0.000 0.886 165 T HN 0.230 nan 8.240 nan 0.000 0.470 166 W N 2.030 123.319 121.300 -0.017 0.000 2.253 166 W HA 0.141 4.801 4.660 0.002 0.000 0.348 166 W C 2.026 178.604 176.519 0.098 0.000 1.267 166 W CA -0.930 56.460 57.345 0.075 0.000 1.298 166 W CB -0.338 29.210 29.460 0.147 0.000 1.181 166 W HN 0.084 nan 8.180 nan 0.000 0.585 167 S N 1.134 117.021 115.700 0.310 0.000 2.368 167 S HA -0.246 4.224 4.470 0.000 0.000 0.225 167 S C 1.364 176.016 174.600 0.087 0.000 1.030 167 S CA 1.736 60.020 58.200 0.140 0.000 0.999 167 S CB -0.338 62.894 63.200 0.054 0.000 0.844 167 S HN 0.504 nan 8.310 nan 0.000 0.459 168 H N -0.933 118.197 119.070 0.100 0.000 2.543 168 H HA 0.264 4.819 4.556 -0.000 0.000 0.269 168 H C -0.117 175.295 175.328 0.139 0.000 1.005 168 H CA 0.078 56.129 56.048 0.005 0.000 1.146 168 H CB -0.497 29.116 29.762 -0.247 0.000 1.353 168 H HN 0.515 nan 8.280 nan 0.000 0.595 169 Y N 1.722 122.148 120.300 0.209 0.000 2.511 169 Y HA 0.195 4.745 4.550 -0.000 0.000 0.332 169 Y C 0.214 176.164 175.900 0.082 0.000 1.177 169 Y CA -0.219 57.964 58.100 0.138 0.000 1.422 169 Y CB 0.302 38.797 38.460 0.059 0.000 1.271 169 Y HN -0.013 nan 8.280 nan 0.000 0.550 170 R N 4.699 125.031 120.500 -0.279 0.000 2.561 170 R HA 0.587 4.927 4.340 0.000 0.000 0.297 170 R C -0.285 175.921 176.300 -0.157 0.000 0.969 170 R CA -0.232 55.812 56.100 -0.093 0.000 0.879 170 R CB 1.109 31.401 30.300 -0.015 0.000 1.178 170 R HN 1.017 nan 8.270 nan 0.000 0.445 171 A N 0.000 122.852 122.820 0.053 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 52.096 52.037 0.099 0.000 0.836 171 A CB 0.000 19.051 19.000 0.085 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486