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_B 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 0.000 176.622 176.600 0.036 0.000 1.382 1 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 D N 1.721 122.147 120.400 0.043 0.000 2.621 2 D HA 0.333 4.973 4.640 0.000 0.000 0.274 2 D C -2.358 173.963 176.300 0.035 0.000 1.215 2 D CA -1.003 53.036 54.000 0.066 0.000 0.810 2 D CB 1.123 41.990 40.800 0.112 0.000 1.248 2 D HN 0.125 nan 8.370 nan 0.000 0.517 3 P HA -0.261 nan 4.420 nan 0.000 0.285 3 P C -1.874 175.419 177.300 -0.012 0.000 0.840 3 P CA 1.705 64.805 63.100 -0.001 0.000 0.947 3 P CB -1.624 30.071 31.700 -0.008 0.000 0.941 4 P HA 0.112 nan 4.420 nan 0.000 0.310 4 P C -0.569 176.715 177.300 -0.027 0.000 1.309 4 P CA 0.519 63.597 63.100 -0.036 0.000 0.753 4 P CB -0.058 31.606 31.700 -0.060 0.000 1.491 5 A N -0.357 122.443 122.820 -0.033 0.000 3.004 5 A HA 0.253 4.573 4.320 0.000 0.000 0.286 5 A C 0.339 177.907 177.584 -0.028 0.000 1.632 5 A CA -0.424 51.598 52.037 -0.026 0.000 1.339 5 A CB -1.577 17.406 19.000 -0.029 0.000 1.136 5 A HN 0.428 nan 8.150 nan 0.000 0.577 6 c N 2.434 121.029 118.600 -0.009 0.000 2.218 6 c HA 0.335 4.905 4.570 0.000 0.000 0.353 6 c C 1.719 175.818 174.090 0.014 0.000 1.070 6 c CA -0.140 56.196 56.329 0.012 0.000 1.497 6 c CB -1.271 41.278 42.510 0.065 0.000 1.951 6 c HN 0.964 nan 8.230 nan 0.000 0.493 7 G N 4.055 112.847 108.800 -0.012 0.000 2.186 7 G HA2 -0.050 3.910 3.960 0.000 0.000 0.281 7 G HA3 -0.050 3.910 3.960 0.000 0.000 0.281 7 G C 0.613 175.499 174.900 -0.022 0.000 0.554 7 G CA 1.247 46.331 45.100 -0.026 0.000 1.846 7 G HN 1.283 nan 8.290 nan 0.000 0.523 8 S N -0.741 114.953 115.700 -0.010 0.000 3.552 8 S HA -0.207 4.263 4.470 0.000 0.000 0.351 8 S C 0.446 175.031 174.600 -0.025 0.000 0.819 8 S CA 0.482 58.673 58.200 -0.014 0.000 1.345 8 S CB -1.001 62.181 63.200 -0.029 0.000 1.425 8 S HN 0.592 nan 8.310 nan 0.000 0.546 9 I N 5.412 125.989 120.570 0.012 0.000 2.404 9 I HA 0.360 4.530 4.170 0.000 0.000 0.293 9 I C 0.285 176.404 176.117 0.002 0.000 0.992 9 I CA -1.170 60.145 61.300 0.025 0.000 1.149 9 I CB 2.034 40.127 38.000 0.155 0.000 1.315 9 I HN 0.255 nan 8.210 nan 0.000 0.446 10 V N 8.174 128.037 119.914 -0.084 0.000 2.427 10 V HA 0.166 4.286 4.120 0.000 0.000 0.268 10 V C -1.828 174.346 176.094 0.132 0.000 1.046 10 V CA -1.368 60.907 62.300 -0.042 0.000 0.970 10 V CB 0.295 31.979 31.823 -0.233 0.000 1.001 10 V HN 0.585 nan 8.190 nan 0.000 0.476 11 P HA 0.189 nan 4.420 nan 0.000 0.272 11 P C 0.524 177.871 177.300 0.078 0.000 1.230 11 P CA -0.328 62.834 63.100 0.103 0.000 0.788 11 P CB 1.115 32.843 31.700 0.047 0.000 0.949 12 R N 1.627 122.094 120.500 -0.056 0.000 2.096 12 R HA -0.188 4.152 4.340 0.000 0.000 0.240 12 R C 2.440 178.447 176.300 -0.487 0.000 1.139 12 R CA 1.941 57.757 56.100 -0.473 0.000 0.952 12 R CB -0.717 29.361 30.300 -0.370 0.000 0.854 12 R HN 0.573 nan 8.270 nan 0.000 0.436 13 R N 1.105 121.468 120.500 -0.229 0.000 2.211 13 R HA -0.193 4.147 4.340 0.000 0.000 0.240 13 R C 1.528 177.762 176.300 -0.109 0.000 1.144 13 R CA 1.999 58.003 56.100 -0.160 0.000 0.992 13 R CB -0.294 29.957 30.300 -0.082 0.000 0.869 13 R HN 0.423 nan 8.270 nan 0.000 0.462 14 E N 0.947 121.113 120.200 -0.056 0.000 2.190 14 E HA -0.050 4.300 4.350 0.000 0.000 0.191 14 E C 0.928 177.631 176.600 0.172 0.000 0.978 14 E CA 0.609 57.047 56.400 0.063 0.000 0.839 14 E CB 0.051 29.819 29.700 0.113 0.000 0.787 14 E HN 0.647 nan 8.360 nan 0.000 0.473 15 W N 0.741 122.098 121.300 0.094 0.000 3.151 15 W HA 0.377 5.037 4.660 0.000 0.000 0.424 15 W C -0.715 175.838 176.519 0.057 0.000 1.012 15 W CA -0.605 56.807 57.345 0.111 0.000 2.018 15 W CB -0.453 29.121 29.460 0.190 0.000 1.087 15 W HN -0.099 nan 8.180 nan 0.000 0.740 16 R N 0.759 121.225 120.500 -0.057 0.000 3.322 16 R HA -0.181 4.159 4.340 0.000 0.000 0.253 16 R C 0.366 176.523 176.300 -0.238 0.000 0.987 16 R CA 1.055 57.088 56.100 -0.111 0.000 0.666 16 R CB -2.137 28.168 30.300 0.008 0.000 1.072 16 R HN 0.316 nan 8.270 nan 0.000 0.447 17 A N 0.905 123.335 122.820 -0.650 0.000 2.340 17 A HA 0.508 4.828 4.320 0.000 0.000 0.268 17 A C 0.837 178.194 177.584 -0.379 0.000 1.100 17 A CA -0.498 51.061 52.037 -0.797 0.000 0.803 17 A CB 0.520 18.412 19.000 -1.848 0.000 1.043 17 A HN 0.337 nan 8.150 nan 0.000 0.488 18 L N 1.701 122.804 121.223 -0.200 0.000 2.426 18 L HA 0.334 4.674 4.340 0.000 0.000 0.271 18 L C 1.172 177.981 176.870 -0.102 0.000 1.169 18 L CA -0.266 54.513 54.840 -0.101 0.000 0.836 18 L CB 0.677 42.720 42.059 -0.026 0.000 1.112 18 L HN 0.844 nan 8.230 nan 0.000 0.465 19 A N 3.187 125.960 122.820 -0.078 0.000 2.565 19 A HA 0.141 4.461 4.320 0.000 0.000 0.237 19 A C 0.545 178.112 177.584 -0.028 0.000 1.053 19 A CA 0.184 52.184 52.037 -0.061 0.000 0.755 19 A CB 0.250 19.224 19.000 -0.044 0.000 0.980 19 A HN 0.728 nan 8.150 nan 0.000 0.506 20 S N 0.633 116.320 115.700 -0.022 0.000 2.617 20 S HA 0.309 4.779 4.470 0.000 0.000 0.259 20 S C 0.685 175.292 174.600 0.012 0.000 1.301 20 S CA 0.162 58.368 58.200 0.009 0.000 0.984 20 S CB 0.303 63.509 63.200 0.010 0.000 0.954 20 S HN 0.700 nan 8.310 nan 0.000 0.572 21 E N -0.554 119.661 120.200 0.024 0.000 2.671 21 E HA 0.136 4.486 4.350 0.000 0.000 0.204 21 E C -0.685 175.927 176.600 0.021 0.000 0.940 21 E CA -0.164 56.248 56.400 0.020 0.000 1.328 21 E CB 0.188 29.903 29.700 0.025 0.000 1.214 21 E HN 0.525 nan 8.360 nan 0.000 0.624 22 c N 1.388 120.002 118.600 0.023 0.000 2.653 22 c HA 0.233 4.803 4.570 0.000 0.000 0.421 22 c C 1.672 175.768 174.090 0.010 0.000 1.334 22 c CA 0.157 56.495 56.329 0.015 0.000 1.885 22 c CB 0.246 42.764 42.510 0.014 0.000 2.645 22 c HN 0.426 nan 8.230 nan 0.000 0.601 23 R N 0.119 120.623 120.500 0.006 0.000 2.453 23 R HA 0.115 4.455 4.340 0.000 0.000 0.233 23 R C 0.456 176.760 176.300 0.007 0.000 0.895 23 R CA 0.041 56.146 56.100 0.007 0.000 1.028 23 R CB 0.205 30.509 30.300 0.006 0.000 1.255 23 R HN 0.795 nan 8.270 nan 0.000 0.571 24 E N 1.416 121.616 120.200 -0.000 0.000 2.376 24 E HA 0.061 4.411 4.350 0.000 0.000 0.266 24 E C -0.608 176.001 176.600 0.014 0.000 1.009 24 E CA 0.316 56.717 56.400 0.000 0.000 0.902 24 E CB 0.753 30.443 29.700 -0.016 0.000 0.972 24 E HN 0.075 nan 8.360 nan 0.000 0.439 25 R N 3.060 123.574 120.500 0.023 0.000 2.589 25 R HA 0.368 4.709 4.340 0.000 0.000 0.293 25 R C -0.405 175.927 176.300 0.052 0.000 0.963 25 R CA -0.871 55.254 56.100 0.041 0.000 0.905 25 R CB 1.183 31.508 30.300 0.042 0.000 1.144 25 R HN 0.406 nan 8.270 nan 0.000 0.459 26 L N 1.828 123.098 121.223 0.078 0.000 2.410 26 L HA 0.072 4.412 4.340 0.000 0.000 0.273 26 L C 1.099 178.024 176.870 0.091 0.000 1.144 26 L CA 0.103 55.002 54.840 0.097 0.000 0.863 26 L CB 0.975 43.120 42.059 0.143 0.000 1.140 26 L HN 0.584 nan 8.230 nan 0.000 0.463 27 T N 3.564 118.165 114.554 0.079 0.000 2.853 27 T HA 0.003 4.353 4.350 0.000 0.000 0.298 27 T C 1.184 175.935 174.700 0.085 0.000 0.978 27 T CA -0.014 62.127 62.100 0.068 0.000 1.152 27 T CB 0.310 69.212 68.868 0.056 0.000 0.914 27 T HN 0.631 nan 8.240 nan 0.000 0.539 28 R N 3.753 124.298 120.500 0.076 0.000 2.307 28 R HA 0.102 4.442 4.340 0.000 0.000 0.199 28 R C -1.512 174.833 176.300 0.075 0.000 1.000 28 R CA -0.120 56.030 56.100 0.083 0.000 1.023 28 R CB -0.229 30.115 30.300 0.073 0.000 0.908 28 R HN 0.580 nan 8.270 nan 0.000 0.473 29 P HA 0.142 nan 4.420 nan 0.000 0.285 29 P C -0.378 176.978 177.300 0.093 0.000 1.448 29 P CA -0.104 63.032 63.100 0.061 0.000 0.953 29 P CB 1.610 33.334 31.700 0.041 0.000 1.175 30 V N 4.928 124.918 119.914 0.127 0.000 2.872 30 V HA 0.029 4.149 4.120 0.000 0.000 0.307 30 V C 2.142 178.342 176.094 0.176 0.000 1.072 30 V CA 0.500 62.908 62.300 0.180 0.000 1.148 30 V CB 0.924 32.891 31.823 0.240 0.000 0.954 30 V HN 0.591 nan 8.190 nan 0.000 0.490 31 R N 2.708 123.330 120.500 0.204 0.000 2.164 31 R HA 0.131 4.471 4.340 0.000 0.000 0.198 31 R C -0.234 176.124 176.300 0.096 0.000 1.028 31 R CA 0.136 56.293 56.100 0.096 0.000 1.083 31 R CB 0.190 30.456 30.300 -0.057 0.000 1.026 31 R HN 0.609 nan 8.270 nan 0.000 0.514 32 Y N 0.033 120.519 120.300 0.310 0.000 2.419 32 Y HA 0.483 5.033 4.550 0.000 0.000 0.328 32 Y C -0.458 175.630 175.900 0.313 0.000 1.162 32 Y CA -0.913 57.398 58.100 0.351 0.000 1.174 32 Y CB 2.155 40.897 38.460 0.470 0.000 1.228 32 Y HN -0.297 nan 8.280 nan 0.000 0.473 33 V N 3.581 123.767 119.914 0.453 0.000 2.398 33 V HA 0.271 4.391 4.120 0.000 0.000 0.282 33 V C -0.787 175.475 176.094 0.279 0.000 1.014 33 V CA -0.866 61.626 62.300 0.319 0.000 0.838 33 V CB 1.203 33.181 31.823 0.257 0.000 1.018 33 V HN 0.552 nan 8.190 nan 0.000 0.432 34 V N 5.712 125.749 119.914 0.205 0.000 2.546 34 V HA 0.424 4.544 4.120 0.000 0.000 0.284 34 V C 0.122 176.267 176.094 0.085 0.000 1.050 34 V CA -0.394 61.977 62.300 0.118 0.000 0.981 34 V CB 1.703 33.576 31.823 0.084 0.000 0.990 34 V HN 0.531 nan 8.190 nan 0.000 0.474 35 V N 4.915 124.890 119.914 0.102 0.000 2.417 35 V HA 0.694 4.815 4.120 0.000 0.000 0.291 35 V C 0.204 176.343 176.094 0.075 0.000 1.024 35 V CA -0.038 62.321 62.300 0.098 0.000 0.861 35 V CB 1.723 33.588 31.823 0.071 0.000 0.985 35 V HN 1.118 nan 8.190 nan 0.000 0.436 36 S N 3.400 119.154 115.700 0.091 0.000 2.911 36 S HA 0.781 5.251 4.470 0.000 0.000 0.319 36 S C -0.722 174.001 174.600 0.204 0.000 1.154 36 S CA -0.809 57.478 58.200 0.146 0.000 0.857 36 S CB 1.996 65.290 63.200 0.156 0.000 1.279 36 S HN 1.001 nan 8.310 nan 0.000 0.593 37 H N -2.602 116.556 119.070 0.145 0.000 2.985 37 H HA 0.621 5.177 4.556 0.000 0.000 0.360 37 H C 0.321 175.735 175.328 0.144 0.000 1.221 37 H CA -0.476 55.669 56.048 0.162 0.000 1.121 37 H CB 1.406 31.333 29.762 0.275 0.000 1.854 37 H HN 0.668 nan 8.280 nan 0.000 0.551 38 T N -1.794 112.785 114.554 0.042 0.000 3.067 38 T HA 0.270 4.620 4.350 0.000 0.000 0.257 38 T C 1.527 176.152 174.700 -0.126 0.000 1.105 38 T CA 0.395 62.507 62.100 0.020 0.000 1.104 38 T CB -0.179 68.682 68.868 -0.011 0.000 0.925 38 T HN 1.319 nan 8.240 nan 0.000 0.498 39 A N 0.235 122.716 122.820 -0.564 0.000 2.979 39 A HA 0.017 4.338 4.320 0.000 0.000 0.260 39 A C 0.997 178.447 177.584 -0.224 0.000 1.282 39 A CA 1.138 52.862 52.037 -0.521 0.000 0.971 39 A CB -2.210 16.663 19.000 -0.212 0.000 1.124 39 A HN 1.175 nan 8.150 nan 0.000 0.826 40 G N -1.042 107.653 108.800 -0.174 0.000 2.702 40 G HA2 0.606 4.566 3.960 0.000 0.000 0.254 40 G HA3 0.606 4.566 3.960 0.000 0.000 0.254 40 G C 0.174 174.997 174.900 -0.130 0.000 1.380 40 G CA 0.331 45.353 45.100 -0.130 0.000 1.042 40 G HN 0.974 nan 8.290 nan 0.000 0.557 41 S N 0.289 115.899 115.700 -0.149 0.000 2.580 41 S HA 0.342 4.812 4.470 0.000 0.000 0.274 41 S C -0.025 174.463 174.600 -0.187 0.000 1.329 41 S CA -0.506 57.560 58.200 -0.223 0.000 1.036 41 S CB 0.486 63.552 63.200 -0.223 0.000 0.919 41 S HN 0.709 nan 8.310 nan 0.000 0.515 42 H N -1.279 117.720 119.070 -0.118 0.000 2.615 42 H HA 0.756 5.312 4.556 0.000 0.000 0.346 42 H C -0.551 174.735 175.328 -0.069 0.000 1.200 42 H CA -1.230 54.764 56.048 -0.091 0.000 1.264 42 H CB 0.619 30.325 29.762 -0.093 0.000 1.699 42 H HN 0.777 nan 8.280 nan 0.000 0.567 43 c N 0.532 119.189 118.600 0.095 0.000 2.783 43 c HA 0.291 4.861 4.570 0.000 0.000 0.312 43 c C 0.229 174.368 174.090 0.083 0.000 1.182 43 c CA -0.793 55.557 56.329 0.035 0.000 1.432 43 c CB 1.499 43.986 42.510 -0.039 0.000 1.933 43 c HN 0.951 nan 8.230 nan 0.000 0.473 44 D N 0.379 120.823 120.400 0.074 0.000 2.431 44 D HA 0.196 4.836 4.640 0.000 0.000 0.213 44 D C 0.498 176.834 176.300 0.059 0.000 1.130 44 D CA 0.231 54.276 54.000 0.075 0.000 0.834 44 D CB 0.157 41.003 40.800 0.078 0.000 0.985 44 D HN 0.863 nan 8.370 nan 0.000 0.504 45 T N -3.987 110.597 114.554 0.050 0.000 2.907 45 T HA 0.483 4.834 4.350 0.000 0.000 0.292 45 T C -2.379 172.365 174.700 0.073 0.000 1.043 45 T CA -1.999 60.133 62.100 0.053 0.000 1.003 45 T CB 2.670 71.562 68.868 0.039 0.000 1.084 45 T HN -0.425 nan 8.240 nan 0.000 0.483 46 P HA -0.003 nan 4.420 nan 0.000 0.219 46 P C 1.494 178.874 177.300 0.133 0.000 1.146 46 P CA 1.241 64.429 63.100 0.146 0.000 0.808 46 P CB -0.105 31.661 31.700 0.111 0.000 0.779 47 A N -0.077 122.791 122.820 0.080 0.000 1.897 47 A HA -0.134 4.186 4.320 0.000 0.000 0.215 47 A C 2.331 179.934 177.584 0.033 0.000 1.181 47 A CA 2.026 54.100 52.037 0.062 0.000 0.620 47 A CB -1.439 17.587 19.000 0.044 0.000 0.821 47 A HN 0.320 nan 8.150 nan 0.000 0.443 48 S N -1.546 114.161 115.700 0.012 0.000 2.436 48 S HA -0.117 4.354 4.470 0.000 0.000 0.228 48 S C 1.732 176.286 174.600 -0.077 0.000 1.014 48 S CA 1.154 59.339 58.200 -0.025 0.000 0.950 48 S CB -0.960 62.226 63.200 -0.024 0.000 0.784 48 S HN 0.500 nan 8.310 nan 0.000 0.504 49 c N 1.464 120.012 118.600 -0.087 0.000 2.514 49 c HA 0.517 5.087 4.570 0.000 0.000 0.271 49 c C 2.950 176.725 174.090 -0.524 0.000 1.399 49 c CA 0.250 56.413 56.329 -0.278 0.000 1.765 49 c CB -1.333 41.061 42.510 -0.193 0.000 1.893 49 c HN 0.772 nan 8.230 nan 0.000 0.531 50 A N -0.477 122.234 122.820 -0.183 0.000 2.081 50 A HA -0.072 4.248 4.320 0.000 0.000 0.214 50 A C 2.009 179.591 177.584 -0.003 0.000 1.158 50 A CA 1.011 53.030 52.037 -0.031 0.000 0.724 50 A CB -0.339 18.802 19.000 0.235 0.000 0.826 50 A HN 0.516 nan 8.150 nan 0.000 0.463 51 Q N -0.864 118.914 119.800 -0.037 0.000 2.354 51 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 51 Q C 1.998 177.957 176.000 -0.069 0.000 0.933 51 Q CA 1.457 57.253 55.803 -0.012 0.000 0.901 51 Q CB -0.073 28.658 28.738 -0.012 0.000 1.007 51 Q HN 0.574 nan 8.270 nan 0.000 0.495 52 Q N -0.563 119.141 119.800 -0.161 0.000 2.096 52 Q HA 0.135 4.475 4.340 0.000 0.000 0.197 52 Q C 1.754 177.597 176.000 -0.262 0.000 0.964 52 Q CA 1.568 57.253 55.803 -0.198 0.000 0.838 52 Q CB -0.453 28.149 28.738 -0.226 0.000 0.906 52 Q HN 0.394 nan 8.270 nan 0.000 0.444 53 A N 0.268 122.823 122.820 -0.442 0.000 1.877 53 A HA -0.269 4.051 4.320 0.000 0.000 0.216 53 A C 2.080 179.481 177.584 -0.305 0.000 1.186 53 A CA 1.723 53.373 52.037 -0.645 0.000 0.620 53 A CB -0.771 17.441 19.000 -1.313 0.000 0.822 53 A HN 0.539 nan 8.150 nan 0.000 0.443 54 Q N -0.243 119.564 119.800 0.011 0.000 2.096 54 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 54 Q C 2.012 178.083 176.000 0.118 0.000 0.993 54 Q CA 2.145 58.107 55.803 0.265 0.000 0.862 54 Q CB -0.297 28.570 28.738 0.216 0.000 0.915 54 Q HN 0.832 nan 8.270 nan 0.000 0.416 55 N N -0.915 117.796 118.700 0.018 0.000 2.149 55 N HA -0.170 4.570 4.740 0.000 0.000 0.188 55 N C 1.749 177.266 175.510 0.012 0.000 1.019 55 N CA 1.248 54.301 53.050 0.005 0.000 0.857 55 N CB 0.038 38.499 38.487 -0.043 0.000 0.997 55 N HN 0.060 nan 8.380 nan 0.000 0.426 56 V N 1.295 121.179 119.914 -0.050 0.000 2.379 56 V HA -0.214 3.906 4.120 0.000 0.000 0.245 56 V C 2.453 178.471 176.094 -0.126 0.000 1.044 56 V CA 1.504 63.749 62.300 -0.092 0.000 1.036 56 V CB -0.483 31.249 31.823 -0.152 0.000 0.664 56 V HN 0.355 nan 8.190 nan 0.000 0.453 57 Q N 0.364 120.164 119.800 0.001 0.000 2.084 57 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 57 Q C 2.471 178.555 176.000 0.141 0.000 0.978 57 Q CA 2.195 58.070 55.803 0.119 0.000 0.844 57 Q CB -0.184 28.768 28.738 0.357 0.000 0.898 57 Q HN 0.751 nan 8.270 nan 0.000 0.426 58 S N -0.497 115.285 115.700 0.138 0.000 2.383 58 S HA -0.230 4.240 4.470 0.000 0.000 0.229 58 S C 1.894 176.569 174.600 0.124 0.000 1.030 58 S CA 1.172 59.441 58.200 0.115 0.000 1.002 58 S CB -0.798 62.462 63.200 0.101 0.000 0.829 58 S HN 0.633 nan 8.310 nan 0.000 0.467 59 Y N 2.104 122.425 120.300 0.034 0.000 2.293 59 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 59 Y C 2.223 178.155 175.900 0.053 0.000 1.137 59 Y CA 1.848 59.973 58.100 0.042 0.000 1.202 59 Y CB -0.695 37.806 38.460 0.070 0.000 0.990 59 Y HN 0.381 nan 8.280 nan 0.000 0.537 60 H N -1.544 117.387 119.070 -0.232 0.000 2.403 60 H HA -0.003 4.553 4.556 0.000 0.000 0.298 60 H C 2.331 177.469 175.328 -0.317 0.000 1.059 60 H CA 1.621 57.419 56.048 -0.417 0.000 1.363 60 H CB -0.497 29.241 29.762 -0.041 0.000 1.410 60 H HN 0.262 nan 8.280 nan 0.000 0.528 61 V N 0.600 120.523 119.914 0.015 0.000 2.326 61 V HA -0.093 4.027 4.120 0.000 0.000 0.238 61 V C 2.435 178.494 176.094 -0.059 0.000 1.038 61 V CA 1.184 63.490 62.300 0.010 0.000 1.032 61 V CB -0.054 31.808 31.823 0.064 0.000 0.675 61 V HN 0.245 nan 8.190 nan 0.000 0.467 62 R N 0.965 121.438 120.500 -0.044 0.000 2.062 62 R HA -0.050 4.290 4.340 0.000 0.000 0.231 62 R C 2.024 178.259 176.300 -0.109 0.000 1.136 62 R CA 1.478 57.548 56.100 -0.049 0.000 0.948 62 R CB -1.283 29.013 30.300 -0.008 0.000 0.845 62 R HN 0.500 nan 8.270 nan 0.000 0.430 63 N N 0.804 119.399 118.700 -0.174 0.000 2.132 63 N HA -0.020 4.720 4.740 0.000 0.000 0.187 63 N C 2.011 177.283 175.510 -0.396 0.000 1.038 63 N CA 0.951 53.850 53.050 -0.251 0.000 0.846 63 N CB -0.355 37.986 38.487 -0.242 0.000 1.012 63 N HN 0.128 nan 8.380 nan 0.000 0.429 64 L N -0.357 120.456 121.223 -0.683 0.000 2.395 64 L HA 0.102 4.442 4.340 0.000 0.000 0.218 64 L C 1.315 177.856 176.870 -0.548 0.000 1.130 64 L CA 0.687 55.065 54.840 -0.770 0.000 0.826 64 L CB -0.396 40.823 42.059 -1.400 0.000 0.941 64 L HN 0.359 nan 8.230 nan 0.000 0.451 65 G N -1.691 106.883 108.800 -0.377 0.000 2.176 65 G HA2 -0.228 3.732 3.960 0.000 0.000 0.253 65 G HA3 -0.228 3.732 3.960 0.000 0.000 0.253 65 G C 0.005 174.916 174.900 0.018 0.000 0.979 65 G CA -0.311 44.702 45.100 -0.145 0.000 0.641 65 G HN 0.114 nan 8.290 nan 0.000 0.530 66 W N 0.278 121.527 121.300 -0.085 0.000 2.079 66 W HA 0.436 5.096 4.660 0.000 0.000 0.354 66 W C 2.074 178.579 176.519 -0.023 0.000 1.302 66 W CA -0.711 56.598 57.345 -0.061 0.000 1.281 66 W CB -0.689 28.721 29.460 -0.083 0.000 1.165 66 W HN 0.583 nan 8.180 nan 0.000 0.603 67 c N -1.353 117.387 118.600 0.234 0.000 2.422 67 c HA -0.003 4.567 4.570 0.000 0.000 0.286 67 c C 0.388 174.557 174.090 0.133 0.000 1.412 67 c CA 0.875 57.282 56.329 0.130 0.000 1.786 67 c CB -1.563 40.991 42.510 0.072 0.000 1.835 67 c HN 0.624 nan 8.230 nan 0.000 0.533 68 D N -2.281 118.241 120.400 0.203 0.000 2.913 68 D HA 0.202 4.842 4.640 0.000 0.000 0.293 68 D C -0.977 175.510 176.300 0.312 0.000 1.238 68 D CA -0.149 53.971 54.000 0.200 0.000 0.738 68 D CB 1.013 41.890 40.800 0.129 0.000 1.254 68 D HN 0.226 nan 8.370 nan 0.000 0.429 69 V N 1.344 121.438 119.914 0.300 0.000 2.694 69 V HA 0.440 4.560 4.120 0.000 0.000 0.306 69 V C 1.443 177.736 176.094 0.333 0.000 1.054 69 V CA 1.501 64.008 62.300 0.345 0.000 1.161 69 V CB 0.853 32.821 31.823 0.241 0.000 0.916 69 V HN 0.727 nan 8.190 nan 0.000 0.490 70 G N 5.281 114.351 108.800 0.449 0.000 2.650 70 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 70 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 70 G C 0.316 175.184 174.900 -0.054 0.000 1.136 70 G CA 0.043 45.183 45.100 0.066 0.000 0.789 70 G HN 0.741 nan 8.290 nan 0.000 0.536 71 Y N -0.172 120.254 120.300 0.210 0.000 2.307 71 Y HA 0.250 4.800 4.550 0.000 0.000 0.324 71 Y C 1.377 177.262 175.900 -0.024 0.000 1.238 71 Y CA -0.637 57.512 58.100 0.082 0.000 1.280 71 Y CB 1.014 39.504 38.460 0.049 0.000 1.248 71 Y HN -0.079 nan 8.280 nan 0.000 0.508 72 N N 0.580 119.320 118.700 0.067 0.000 2.300 72 N HA 0.059 4.799 4.740 0.000 0.000 0.179 72 N C -1.207 173.966 175.510 -0.562 0.000 1.016 72 N CA 0.889 53.829 53.050 -0.184 0.000 0.876 72 N CB 0.193 38.642 38.487 -0.063 0.000 0.979 72 N HN 0.354 nan 8.380 nan 0.000 0.432 73 F N -0.445 119.440 119.950 -0.108 0.000 2.596 73 F HA 0.445 4.972 4.527 0.000 0.000 0.311 73 F C -1.106 174.614 175.800 -0.132 0.000 1.116 73 F CA -0.853 57.059 58.000 -0.147 0.000 0.957 73 F CB 1.435 40.275 39.000 -0.266 0.000 1.250 73 F HN -0.301 nan 8.300 nan 0.000 0.444 74 L N 4.552 125.794 121.223 0.031 0.000 2.322 74 L HA 0.577 4.917 4.340 0.000 0.000 0.281 74 L C -0.919 175.911 176.870 -0.067 0.000 1.014 74 L CA -0.550 54.228 54.840 -0.104 0.000 0.815 74 L CB 1.350 43.290 42.059 -0.199 0.000 1.247 74 L HN 0.355 nan 8.230 nan 0.000 0.421 75 I N 2.654 123.095 120.570 -0.215 0.000 2.355 75 I HA 0.422 4.592 4.170 0.000 0.000 0.288 75 I C 0.703 176.715 176.117 -0.176 0.000 0.999 75 I CA -0.263 60.872 61.300 -0.275 0.000 1.163 75 I CB 1.096 38.646 38.000 -0.749 0.000 1.316 75 I HN 0.596 nan 8.210 nan 0.000 0.454 76 G N 4.425 113.233 108.800 0.013 0.000 2.477 76 G HA2 0.378 4.338 3.960 0.000 0.000 0.304 76 G HA3 0.378 4.338 3.960 0.000 0.000 0.304 76 G C 0.334 175.272 174.900 0.063 0.000 1.175 76 G CA -0.360 44.769 45.100 0.047 0.000 0.907 76 G HN 0.675 nan 8.290 nan 0.000 0.509 77 E N -0.039 120.222 120.200 0.102 0.000 2.463 77 E HA -0.043 4.307 4.350 0.000 0.000 0.191 77 E C 0.545 177.197 176.600 0.088 0.000 1.083 77 E CA 0.232 56.699 56.400 0.112 0.000 0.872 77 E CB 0.332 30.117 29.700 0.141 0.000 0.966 77 E HN 0.629 nan 8.360 nan 0.000 0.491 78 D N -0.447 120.008 120.400 0.091 0.000 2.328 78 D HA 0.023 4.663 4.640 0.000 0.000 0.221 78 D C 1.279 177.615 176.300 0.061 0.000 1.072 78 D CA 0.431 54.482 54.000 0.084 0.000 0.850 78 D CB 0.063 40.933 40.800 0.116 0.000 0.922 78 D HN 0.136 nan 8.370 nan 0.000 0.516 79 G N 0.087 108.916 108.800 0.048 0.000 2.148 79 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 79 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 79 G C -0.075 174.817 174.900 -0.014 0.000 0.981 79 G CA 0.479 45.588 45.100 0.016 0.000 0.670 79 G HN 0.425 nan 8.290 nan 0.000 0.528 80 L N -0.254 120.965 121.223 -0.007 0.000 2.330 80 L HA 0.733 5.074 4.340 0.000 0.000 0.271 80 L C 0.248 177.041 176.870 -0.128 0.000 1.013 80 L CA -1.432 53.349 54.840 -0.097 0.000 0.816 80 L CB 2.209 44.164 42.059 -0.174 0.000 1.287 80 L HN -0.105 nan 8.230 nan 0.000 0.435 81 V N 1.810 121.604 119.914 -0.201 0.000 2.347 81 V HA 0.299 4.420 4.120 0.000 0.000 0.280 81 V C -0.750 175.214 176.094 -0.216 0.000 1.021 81 V CA -0.502 61.718 62.300 -0.134 0.000 0.847 81 V CB 0.940 32.704 31.823 -0.099 0.000 0.990 81 V HN 0.366 nan 8.190 nan 0.000 0.444 82 Y N 2.520 122.788 120.300 -0.054 0.000 2.308 82 Y HA 0.347 4.898 4.550 0.000 0.000 0.329 82 Y C 0.700 176.604 175.900 0.008 0.000 1.111 82 Y CA -0.634 57.409 58.100 -0.094 0.000 1.179 82 Y CB 0.933 39.145 38.460 -0.414 0.000 1.201 82 Y HN 0.695 nan 8.280 nan 0.000 0.483 83 E N 1.960 122.290 120.200 0.218 0.000 2.316 83 E HA 0.432 4.782 4.350 0.000 0.000 0.275 83 E C 0.064 176.748 176.600 0.141 0.000 1.029 83 E CA 0.003 56.449 56.400 0.076 0.000 0.871 83 E CB 0.618 30.394 29.700 0.126 0.000 1.022 83 E HN 0.878 nan 8.360 nan 0.000 0.418 84 G N 3.815 112.479 108.800 -0.226 0.000 3.306 84 G HA2 0.052 4.012 3.960 0.000 0.000 0.202 84 G HA3 0.052 4.012 3.960 0.000 0.000 0.202 84 G C 0.498 175.324 174.900 -0.123 0.000 1.673 84 G CA -0.502 44.578 45.100 -0.033 0.000 0.776 84 G HN 0.555 nan 8.290 nan 0.000 0.740 85 R N 0.798 121.200 120.500 -0.164 0.000 2.339 85 R HA 0.221 4.561 4.340 0.000 0.000 0.199 85 R C 1.312 177.488 176.300 -0.207 0.000 1.018 85 R CA 0.593 56.621 56.100 -0.119 0.000 1.036 85 R CB -0.513 29.762 30.300 -0.042 0.000 0.899 85 R HN 0.791 nan 8.270 nan 0.000 0.473 86 G N 0.486 108.986 108.800 -0.500 0.000 2.750 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.228 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.228 86 G C -0.106 174.637 174.900 -0.262 0.000 1.367 86 G CA -0.124 44.684 45.100 -0.486 0.000 0.871 86 G HN 0.473 nan 8.290 nan 0.000 0.560 87 W N 0.272 121.670 121.300 0.164 0.000 3.180 87 W HA 0.219 4.880 4.660 0.000 0.000 0.254 87 W C 2.171 178.768 176.519 0.131 0.000 1.318 87 W CA 0.356 57.836 57.345 0.225 0.000 1.608 87 W CB 0.140 29.727 29.460 0.212 0.000 1.124 87 W HN 0.446 nan 8.180 nan 0.000 0.694 88 N N -0.494 118.359 118.700 0.255 0.000 2.557 88 N HA 0.042 4.782 4.740 0.000 0.000 0.217 88 N C 0.397 175.976 175.510 0.117 0.000 1.062 88 N CA 0.256 53.414 53.050 0.180 0.000 0.863 88 N CB 0.240 38.815 38.487 0.147 0.000 1.390 88 N HN -0.164 nan 8.380 nan 0.000 0.445 89 I N 3.270 123.885 120.570 0.075 0.000 2.598 89 I HA -0.029 4.141 4.170 0.000 0.000 0.284 89 I C 1.132 177.283 176.117 0.056 0.000 1.140 89 I CA -0.099 61.230 61.300 0.048 0.000 1.420 89 I CB -0.072 37.940 38.000 0.020 0.000 1.387 89 I HN 0.013 nan 8.210 nan 0.000 0.553 90 K N 5.582 126.011 120.400 0.049 0.000 2.451 90 K HA 0.187 4.507 4.320 0.000 0.000 0.280 90 K C 0.152 176.767 176.600 0.024 0.000 1.020 90 K CA -0.042 56.275 56.287 0.050 0.000 1.008 90 K CB 0.544 33.053 32.500 0.014 0.000 0.917 90 K HN 0.832 nan 8.250 nan 0.000 0.478 91 G N 1.805 110.651 108.800 0.077 0.000 2.434 91 G HA2 0.553 4.513 3.960 0.000 0.000 0.330 91 G HA3 0.553 4.513 3.960 0.000 0.000 0.330 91 G C -1.122 173.717 174.900 -0.102 0.000 1.155 91 G CA -0.788 44.351 45.100 0.064 0.000 0.917 91 G HN 0.727 nan 8.290 nan 0.000 0.493 92 A N 0.852 123.519 122.820 -0.256 0.000 2.478 92 A HA 0.600 4.920 4.320 0.000 0.000 0.327 92 A C 0.350 177.692 177.584 -0.404 0.000 1.431 92 A CA -0.360 51.372 52.037 -0.509 0.000 1.014 92 A CB -0.206 18.215 19.000 -0.964 0.000 1.143 92 A HN 1.145 nan 8.150 nan 0.000 0.532 93 H N -1.091 117.850 119.070 -0.215 0.000 3.950 93 H HA 0.485 5.041 4.556 0.000 0.000 0.262 93 H C 0.480 175.756 175.328 -0.086 0.000 1.115 93 H CA 0.683 56.639 56.048 -0.153 0.000 1.171 93 H CB 0.345 30.073 29.762 -0.055 0.000 1.477 93 H HN 0.547 nan 8.280 nan 0.000 0.729 94 A N 0.583 123.231 122.820 -0.286 0.000 2.635 94 A HA 0.726 5.047 4.320 0.000 0.000 0.279 94 A C 1.012 178.638 177.584 0.070 0.000 1.122 94 A CA 0.250 52.284 52.037 -0.006 0.000 0.965 94 A CB -0.058 18.978 19.000 0.060 0.000 1.221 94 A HN 1.143 nan 8.150 nan 0.000 0.566 95 G N 0.130 108.916 108.800 -0.024 0.000 2.570 95 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 95 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 95 G C -1.669 173.223 174.900 -0.013 0.000 1.257 95 G CA -0.187 44.928 45.100 0.025 0.000 0.846 95 G HN 0.070 nan 8.290 nan 0.000 0.627 96 P HA -0.075 nan 4.420 nan 0.000 0.218 96 P C 1.512 178.772 177.300 -0.065 0.000 1.148 96 P CA 2.149 65.216 63.100 -0.056 0.000 0.822 96 P CB -0.011 31.662 31.700 -0.046 0.000 0.784 97 T N -2.616 111.911 114.554 -0.044 0.000 3.118 97 T HA -0.017 4.333 4.350 0.000 0.000 0.260 97 T C 0.761 175.210 174.700 -0.418 0.000 1.139 97 T CA 0.906 62.888 62.100 -0.196 0.000 1.085 97 T CB -0.476 68.302 68.868 -0.149 0.000 0.934 97 T HN 0.275 nan 8.240 nan 0.000 0.518 98 W N -0.094 121.145 121.300 -0.102 0.000 2.701 98 W HA 0.342 5.002 4.660 0.000 0.000 0.254 98 W C 1.643 178.094 176.519 -0.113 0.000 1.017 98 W CA -0.688 56.594 57.345 -0.105 0.000 1.326 98 W CB 0.000 29.412 29.460 -0.080 0.000 0.881 98 W HN -0.031 nan 8.180 nan 0.000 0.647 99 N N 1.527 120.220 118.700 -0.012 0.000 2.149 99 N HA -0.136 4.604 4.740 0.000 0.000 0.188 99 N C -0.878 174.632 175.510 0.001 0.000 1.019 99 N CA 1.612 54.573 53.050 -0.148 0.000 0.857 99 N CB -1.601 36.741 38.487 -0.242 0.000 0.997 99 N HN 0.145 nan 8.380 nan 0.000 0.426 100 P HA 0.065 nan 4.420 nan 0.000 0.245 100 P C 0.959 178.312 177.300 0.089 0.000 1.206 100 P CA 0.753 63.874 63.100 0.036 0.000 0.781 100 P CB 0.025 31.720 31.700 -0.007 0.000 0.994 101 I N -3.354 117.291 120.570 0.126 0.000 4.081 101 I HA 0.326 4.497 4.170 0.000 0.000 0.333 101 I C -0.120 176.212 176.117 0.358 0.000 1.413 101 I CA -0.434 60.985 61.300 0.199 0.000 1.110 101 I CB 0.305 38.382 38.000 0.128 0.000 1.082 101 I HN -0.172 nan 8.210 nan 0.000 0.402 102 S N 0.262 116.186 115.700 0.373 0.000 2.607 102 S HA 0.641 5.111 4.470 0.000 0.000 0.273 102 S C -0.947 173.903 174.600 0.417 0.000 1.148 102 S CA -0.805 57.667 58.200 0.453 0.000 0.833 102 S CB 2.258 65.795 63.200 0.562 0.000 1.130 102 S HN 0.050 nan 8.310 nan 0.000 0.470 103 I N 1.357 122.135 120.570 0.346 0.000 2.488 103 I HA 0.608 4.778 4.170 0.000 0.000 0.299 103 I C 0.829 176.965 176.117 0.032 0.000 0.984 103 I CA -0.252 61.195 61.300 0.245 0.000 1.250 103 I CB 1.241 39.407 38.000 0.277 0.000 1.389 103 I HN 1.033 nan 8.210 nan 0.000 0.488 104 G N 6.989 115.629 108.800 -0.266 0.000 2.487 104 G HA2 0.678 4.638 3.960 0.000 0.000 0.314 104 G HA3 0.678 4.638 3.960 0.000 0.000 0.314 104 G C -0.732 174.076 174.900 -0.154 0.000 1.267 104 G CA -0.408 44.291 45.100 -0.669 0.000 0.937 104 G HN 0.577 nan 8.290 nan 0.000 0.481 105 I N -0.283 120.261 120.570 -0.044 0.000 2.465 105 I HA 0.797 4.967 4.170 0.000 0.000 0.291 105 I C -0.607 175.520 176.117 0.016 0.000 1.014 105 I CA -0.778 60.538 61.300 0.025 0.000 1.093 105 I CB 2.502 40.532 38.000 0.050 0.000 1.267 105 I HN 0.286 nan 8.210 nan 0.000 0.431 106 S N 5.197 120.822 115.700 -0.125 0.000 2.502 106 S HA 0.653 5.123 4.470 0.000 0.000 0.304 106 S C -0.931 173.621 174.600 -0.079 0.000 1.097 106 S CA -0.421 57.663 58.200 -0.192 0.000 1.045 106 S CB 0.909 63.537 63.200 -0.952 0.000 1.019 106 S HN 0.448 nan 8.310 nan 0.000 0.481 107 F N 3.781 123.666 119.950 -0.108 0.000 2.424 107 F HA 0.394 4.921 4.527 0.000 0.000 0.356 107 F C 0.845 176.705 175.800 0.101 0.000 1.110 107 F CA -0.557 57.413 58.000 -0.049 0.000 1.161 107 F CB 0.667 39.517 39.000 -0.249 0.000 1.115 107 F HN 0.368 nan 8.300 nan 0.000 0.507 108 M N 3.812 123.510 119.600 0.162 0.000 2.307 108 M HA 0.418 4.898 4.480 0.000 0.000 0.346 108 M C 0.609 177.052 176.300 0.238 0.000 1.552 108 M CA 0.431 55.794 55.300 0.104 0.000 1.116 108 M CB -0.314 32.259 32.600 -0.046 0.000 1.889 108 M HN 0.830 nan 8.290 nan 0.000 0.460 109 G N 2.871 111.742 108.800 0.118 0.000 2.355 109 G HA2 -0.104 3.856 3.960 0.000 0.000 0.619 109 G HA3 -0.104 3.856 3.960 0.000 0.000 0.619 109 G C -1.831 172.917 174.900 -0.254 0.000 1.337 109 G CA -1.070 44.000 45.100 -0.051 0.000 0.993 109 G HN 0.735 nan 8.290 nan 0.000 0.599 110 N N -0.651 117.820 118.700 -0.381 0.000 2.444 110 N HA 0.587 5.327 4.740 0.000 0.000 0.262 110 N C -0.593 174.768 175.510 -0.249 0.000 0.974 110 N CA -0.799 52.065 53.050 -0.311 0.000 0.933 110 N CB 0.652 39.028 38.487 -0.185 0.000 1.137 110 N HN 0.483 nan 8.380 nan 0.000 0.498 111 Y N 3.685 124.176 120.300 0.318 0.000 2.867 111 Y HA 0.257 4.808 4.550 0.000 0.000 0.351 111 Y C 1.422 177.360 175.900 0.063 0.000 1.046 111 Y CA -0.517 57.658 58.100 0.126 0.000 1.520 111 Y CB 0.044 38.538 38.460 0.056 0.000 1.337 111 Y HN 0.475 nan 8.280 nan 0.000 0.525 112 M N 0.489 120.173 119.600 0.141 0.000 2.062 112 M HA -0.069 4.411 4.480 0.000 0.000 0.259 112 M C 0.239 176.565 176.300 0.043 0.000 1.076 112 M CA 1.577 56.922 55.300 0.076 0.000 1.122 112 M CB -0.439 32.197 32.600 0.059 0.000 1.312 112 M HN 0.333 nan 8.290 nan 0.000 0.412 113 N N 1.032 119.745 118.700 0.022 0.000 2.851 113 N HA 0.379 5.119 4.740 0.000 0.000 0.248 113 N C -0.984 174.522 175.510 -0.007 0.000 1.221 113 N CA -0.050 53.005 53.050 0.008 0.000 0.847 113 N CB 1.613 40.100 38.487 0.000 0.000 1.150 113 N HN 0.235 nan 8.380 nan 0.000 0.507 114 R N 0.212 120.720 120.500 0.013 0.000 4.599 114 R HA 0.082 4.422 4.340 0.000 0.000 0.243 114 R C -1.632 174.743 176.300 0.125 0.000 1.010 114 R CA -0.438 55.659 56.100 -0.004 0.000 1.340 114 R CB 1.058 31.271 30.300 -0.145 0.000 1.223 114 R HN 0.095 nan 8.270 nan 0.000 0.609 115 V N 2.641 122.621 119.914 0.111 0.000 2.532 115 V HA 0.579 4.699 4.120 0.000 0.000 0.295 115 V C -1.753 174.458 176.094 0.196 0.000 1.041 115 V CA -1.798 60.584 62.300 0.137 0.000 0.926 115 V CB 1.342 33.188 31.823 0.038 0.000 0.992 115 V HN 0.617 nan 8.190 nan 0.000 0.457 116 P HA 0.327 nan 4.420 nan 0.000 0.271 116 P C -2.776 174.601 177.300 0.129 0.000 1.218 116 P CA -1.412 61.809 63.100 0.202 0.000 0.780 116 P CB 0.188 31.887 31.700 -0.002 0.000 0.901 117 P HA 0.148 nan 4.420 nan 0.000 0.272 117 P C -1.883 175.475 177.300 0.096 0.000 1.230 117 P CA -1.262 61.894 63.100 0.093 0.000 0.788 117 P CB -0.751 30.999 31.700 0.083 0.000 0.949 118 P HA -0.213 nan 4.420 nan 0.000 0.217 118 P C 1.275 178.617 177.300 0.070 0.000 1.151 118 P CA 1.690 64.833 63.100 0.072 0.000 0.849 118 P CB -0.180 31.549 31.700 0.048 0.000 0.787 119 R N -0.608 119.926 120.500 0.057 0.000 2.152 119 R HA -0.004 4.336 4.340 0.000 0.000 0.232 119 R C 2.050 178.376 176.300 0.042 0.000 1.117 119 R CA 1.507 57.631 56.100 0.040 0.000 0.981 119 R CB -1.337 28.983 30.300 0.033 0.000 0.870 119 R HN 0.094 nan 8.270 nan 0.000 0.451 120 A N 2.164 125.032 122.820 0.081 0.000 1.855 120 A HA 0.050 4.371 4.320 0.000 0.000 0.213 120 A C 2.301 179.965 177.584 0.134 0.000 1.195 120 A CA 0.750 52.828 52.037 0.068 0.000 0.610 120 A CB -0.497 18.590 19.000 0.146 0.000 0.837 120 A HN 0.223 nan 8.150 nan 0.000 0.444 121 L N -0.914 120.469 121.223 0.267 0.000 2.043 121 L HA -0.255 4.085 4.340 0.000 0.000 0.212 121 L C 2.838 179.794 176.870 0.144 0.000 1.075 121 L CA 2.026 57.074 54.840 0.347 0.000 0.752 121 L CB -0.497 41.742 42.059 0.299 0.000 0.891 121 L HN 0.440 nan 8.230 nan 0.000 0.432 122 R N -0.042 120.494 120.500 0.059 0.000 2.062 122 R HA -0.135 4.205 4.340 0.000 0.000 0.231 122 R C 2.435 178.701 176.300 -0.056 0.000 1.136 122 R CA 1.406 57.493 56.100 -0.021 0.000 0.948 122 R CB -0.327 29.967 30.300 -0.010 0.000 0.845 122 R HN 0.334 nan 8.270 nan 0.000 0.430 123 A N 0.608 123.402 122.820 -0.043 0.000 1.948 123 A HA -0.190 4.131 4.320 0.000 0.000 0.220 123 A C 2.286 179.801 177.584 -0.115 0.000 1.177 123 A CA 1.907 53.896 52.037 -0.079 0.000 0.636 123 A CB -0.816 18.134 19.000 -0.083 0.000 0.815 123 A HN 0.556 nan 8.150 nan 0.000 0.449 124 A N -0.665 122.097 122.820 -0.097 0.000 1.841 124 A HA -0.207 4.113 4.320 0.000 0.000 0.214 124 A C 2.138 179.628 177.584 -0.157 0.000 1.195 124 A CA 1.645 53.629 52.037 -0.087 0.000 0.611 124 A CB -0.688 18.418 19.000 0.176 0.000 0.835 124 A HN 0.638 nan 8.150 nan 0.000 0.443 125 Q N -0.678 118.960 119.800 -0.270 0.000 2.084 125 Q HA -0.237 4.103 4.340 0.000 0.000 0.202 125 Q C 2.047 177.904 176.000 -0.238 0.000 0.978 125 Q CA 1.636 57.200 55.803 -0.399 0.000 0.844 125 Q CB -0.378 28.039 28.738 -0.534 0.000 0.898 125 Q HN 0.824 nan 8.270 nan 0.000 0.426 126 N N 0.858 119.453 118.700 -0.175 0.000 2.205 126 N HA -0.203 4.537 4.740 0.000 0.000 0.186 126 N C 1.608 177.049 175.510 -0.116 0.000 1.015 126 N CA 0.766 53.739 53.050 -0.127 0.000 0.862 126 N CB -0.124 38.304 38.487 -0.097 0.000 0.986 126 N HN 0.203 nan 8.380 nan 0.000 0.429 127 L N -0.036 121.108 121.223 -0.131 0.000 2.156 127 L HA 0.123 4.464 4.340 0.000 0.000 0.208 127 L C 1.805 178.639 176.870 -0.060 0.000 1.095 127 L CA 1.283 56.051 54.840 -0.120 0.000 0.770 127 L CB -0.349 41.568 42.059 -0.237 0.000 0.914 127 L HN 0.278 nan 8.230 nan 0.000 0.439 128 L N -0.567 120.579 121.223 -0.129 0.000 2.109 128 L HA -0.076 4.264 4.340 0.000 0.000 0.207 128 L C 2.722 179.461 176.870 -0.219 0.000 1.086 128 L CA 0.956 55.677 54.840 -0.198 0.000 0.760 128 L CB -1.023 40.853 42.059 -0.305 0.000 0.910 128 L HN 0.341 nan 8.230 nan 0.000 0.437 129 A N -0.093 122.636 122.820 -0.151 0.000 1.883 129 A HA -0.298 4.022 4.320 0.000 0.000 0.217 129 A C 2.462 179.962 177.584 -0.139 0.000 1.186 129 A CA 1.901 53.872 52.037 -0.111 0.000 0.624 129 A CB -1.290 17.653 19.000 -0.095 0.000 0.822 129 A HN 0.670 nan 8.150 nan 0.000 0.444 130 c N -0.442 118.072 118.600 -0.143 0.000 2.472 130 c HA 0.260 4.830 4.570 0.000 0.000 0.278 130 c C 2.567 176.440 174.090 -0.363 0.000 1.447 130 c CA 0.412 56.640 56.329 -0.168 0.000 1.773 130 c CB -1.714 40.748 42.510 -0.080 0.000 1.793 130 c HN 0.535 nan 8.230 nan 0.000 0.544 131 G N 1.338 109.849 108.800 -0.482 0.000 2.424 131 G HA2 -0.028 3.933 3.960 0.000 0.000 0.214 131 G HA3 -0.028 3.933 3.960 0.000 0.000 0.214 131 G C 1.645 176.198 174.900 -0.579 0.000 1.202 131 G CA 1.423 45.948 45.100 -0.957 0.000 0.793 131 G HN 0.453 nan 8.290 nan 0.000 0.534 132 V N 2.071 121.801 119.914 -0.307 0.000 2.220 132 V HA -0.190 3.930 4.120 0.000 0.000 0.246 132 V C 3.381 179.378 176.094 -0.162 0.000 1.049 132 V CA 2.206 64.421 62.300 -0.143 0.000 1.003 132 V CB -1.350 30.476 31.823 0.004 0.000 0.634 132 V HN 0.471 nan 8.190 nan 0.000 0.444 133 A N -0.632 122.097 122.820 -0.151 0.000 2.009 133 A HA -0.276 4.044 4.320 0.000 0.000 0.222 133 A C 2.283 179.775 177.584 -0.153 0.000 1.175 133 A CA 2.416 54.377 52.037 -0.127 0.000 0.651 133 A CB -0.670 18.262 19.000 -0.113 0.000 0.815 133 A HN 0.531 nan 8.150 nan 0.000 0.459 134 L N -2.254 118.820 121.223 -0.249 0.000 2.270 134 L HA 0.150 4.490 4.340 0.000 0.000 0.210 134 L C 1.622 178.377 176.870 -0.192 0.000 1.104 134 L CA 0.854 55.543 54.840 -0.252 0.000 0.804 134 L CB -0.063 41.734 42.059 -0.437 0.000 0.937 134 L HN 0.661 nan 8.230 nan 0.000 0.450 135 G N -1.225 107.462 108.800 -0.189 0.000 2.140 135 G HA2 -0.228 3.733 3.960 0.000 0.000 0.211 135 G HA3 -0.228 3.733 3.960 0.000 0.000 0.211 135 G C 0.524 175.361 174.900 -0.105 0.000 1.013 135 G CA 0.261 45.294 45.100 -0.111 0.000 0.705 135 G HN 0.464 nan 8.290 nan 0.000 0.508 136 A N -0.988 121.717 122.820 -0.192 0.000 2.192 136 A HA 0.752 5.072 4.320 0.000 0.000 0.208 136 A C 0.758 178.306 177.584 -0.059 0.000 1.220 136 A CA 0.647 52.613 52.037 -0.118 0.000 0.900 136 A CB 0.494 19.355 19.000 -0.232 0.000 0.937 136 A HN 0.696 nan 8.150 nan 0.000 0.487 137 L N 1.177 122.318 121.223 -0.136 0.000 2.356 137 L HA 0.408 4.748 4.340 0.000 0.000 0.277 137 L C -0.338 176.557 176.870 0.041 0.000 0.996 137 L CA -0.766 54.050 54.840 -0.040 0.000 0.822 137 L CB 1.914 43.866 42.059 -0.179 0.000 1.256 137 L HN 0.214 nan 8.230 nan 0.000 0.413 138 R N 1.070 121.637 120.500 0.110 0.000 2.537 138 R HA 0.021 4.361 4.340 0.000 0.000 0.280 138 R C 1.359 177.774 176.300 0.190 0.000 1.058 138 R CA 0.233 56.397 56.100 0.107 0.000 1.057 138 R CB 0.971 31.319 30.300 0.080 0.000 0.973 138 R HN 0.818 nan 8.270 nan 0.000 0.438 139 S N 2.119 117.893 115.700 0.124 0.000 2.423 139 S HA -0.200 4.270 4.470 0.000 0.000 0.238 139 S C 1.002 175.642 174.600 0.066 0.000 1.028 139 S CA 1.499 59.780 58.200 0.136 0.000 1.000 139 S CB -0.322 62.909 63.200 0.052 0.000 0.797 139 S HN 0.799 nan 8.310 nan 0.000 0.487 140 N N 0.891 119.596 118.700 0.008 0.000 2.575 140 N HA 0.068 4.808 4.740 0.000 0.000 0.275 140 N C -0.309 175.150 175.510 -0.086 0.000 1.202 140 N CA -0.648 52.330 53.050 -0.120 0.000 0.945 140 N CB -0.348 38.081 38.487 -0.096 0.000 1.247 140 N HN 0.673 nan 8.380 nan 0.000 0.510 141 Y N 0.059 120.384 120.300 0.043 0.000 2.411 141 Y HA 0.353 4.903 4.550 0.000 0.000 0.333 141 Y C -0.239 175.735 175.900 0.122 0.000 1.186 141 Y CA -0.994 57.158 58.100 0.088 0.000 1.381 141 Y CB 0.564 39.121 38.460 0.162 0.000 1.273 141 Y HN 0.000 nan 8.280 nan 0.000 0.546 142 E N 3.325 123.654 120.200 0.216 0.000 2.158 142 E HA 0.469 4.819 4.350 0.000 0.000 0.271 142 E C -1.335 175.489 176.600 0.374 0.000 0.911 142 E CA -1.084 55.417 56.400 0.168 0.000 0.767 142 E CB 2.301 31.968 29.700 -0.054 0.000 1.120 142 E HN 0.559 nan 8.360 nan 0.000 0.405 143 V N 4.556 124.725 119.914 0.424 0.000 2.364 143 V HA 0.206 4.327 4.120 0.000 0.000 0.272 143 V C 0.131 176.461 176.094 0.392 0.000 1.036 143 V CA -0.474 62.104 62.300 0.464 0.000 0.880 143 V CB 0.707 32.883 31.823 0.588 0.000 0.991 143 V HN 0.506 nan 8.190 nan 0.000 0.460 144 K N 2.949 123.539 120.400 0.316 0.000 2.203 144 K HA 0.592 4.912 4.320 0.000 0.000 0.251 144 K C 0.308 177.064 176.600 0.259 0.000 0.944 144 K CA -0.478 55.953 56.287 0.240 0.000 0.829 144 K CB 2.461 34.972 32.500 0.019 0.000 1.125 144 K HN 0.793 nan 8.250 nan 0.000 0.430 145 G N 0.132 109.158 108.800 0.376 0.000 2.415 145 G HA2 0.034 3.994 3.960 0.000 0.000 0.269 145 G HA3 0.034 3.994 3.960 0.000 0.000 0.269 145 G C 0.762 175.760 174.900 0.164 0.000 1.209 145 G CA -0.131 45.143 45.100 0.289 0.000 0.835 145 G HN 0.879 nan 8.290 nan 0.000 0.534 146 H N 1.487 120.554 119.070 -0.005 0.000 2.362 146 H HA -0.210 4.346 4.556 0.000 0.000 0.294 146 H C 2.637 177.900 175.328 -0.108 0.000 1.113 146 H CA 1.815 57.834 56.048 -0.047 0.000 1.253 146 H CB 0.301 30.061 29.762 -0.002 0.000 1.363 146 H HN 0.589 nan 8.280 nan 0.000 0.494 147 R N 0.199 120.613 120.500 -0.144 0.000 2.094 147 R HA -0.157 4.183 4.340 0.000 0.000 0.239 147 R C 1.970 178.178 176.300 -0.153 0.000 1.137 147 R CA 1.755 57.688 56.100 -0.278 0.000 0.943 147 R CB -0.256 29.732 30.300 -0.520 0.000 0.850 147 R HN 0.468 nan 8.270 nan 0.000 0.433 148 D N -0.201 120.164 120.400 -0.059 0.000 2.254 148 D HA -0.152 4.488 4.640 0.000 0.000 0.201 148 D C 1.640 177.894 176.300 -0.077 0.000 0.998 148 D CA 1.670 55.668 54.000 -0.004 0.000 0.885 148 D CB -0.013 40.840 40.800 0.087 0.000 0.915 148 D HN 0.348 nan 8.370 nan 0.000 0.460 149 V N -4.049 115.766 119.914 -0.164 0.000 3.477 149 V HA 0.307 4.427 4.120 0.000 0.000 0.297 149 V C 0.241 176.304 176.094 -0.053 0.000 1.433 149 V CA -0.194 61.970 62.300 -0.228 0.000 1.052 149 V CB 0.269 31.528 31.823 -0.940 0.000 0.895 149 V HN -0.079 nan 8.190 nan 0.000 0.438 150 Q N 1.113 120.882 119.800 -0.050 0.000 2.462 150 Q HA 0.438 4.778 4.340 0.000 0.000 0.285 150 Q C -2.971 172.973 176.000 -0.094 0.000 1.035 150 Q CA -1.884 53.904 55.803 -0.025 0.000 0.799 150 Q CB 3.177 31.925 28.738 0.016 0.000 1.452 150 Q HN 0.108 nan 8.270 nan 0.000 0.404 151 P HA 0.020 nan 4.420 nan 0.000 0.256 151 P C -0.838 176.392 177.300 -0.116 0.000 1.688 151 P CA 0.408 63.465 63.100 -0.072 0.000 1.162 151 P CB 0.124 31.806 31.700 -0.029 0.000 1.870 152 T N 1.947 116.381 114.554 -0.198 0.000 2.894 152 T HA 0.244 4.595 4.350 0.000 0.000 0.309 152 T C 0.530 175.087 174.700 -0.239 0.000 1.208 152 T CA -0.511 61.447 62.100 -0.236 0.000 1.016 152 T CB 1.421 70.036 68.868 -0.422 0.000 1.192 152 T HN -0.039 nan 8.240 nan 0.000 0.491 153 L N 3.309 124.435 121.223 -0.162 0.000 2.131 153 L HA 0.274 4.614 4.340 0.000 0.000 0.206 153 L C 1.603 178.344 176.870 -0.216 0.000 1.087 153 L CA 1.631 56.384 54.840 -0.145 0.000 0.767 153 L CB -0.641 41.389 42.059 -0.049 0.000 0.917 153 L HN 0.823 nan 8.230 nan 0.000 0.441 154 S N 0.797 116.373 115.700 -0.207 0.000 2.572 154 S HA 0.068 4.538 4.470 0.000 0.000 0.267 154 S C -1.799 172.603 174.600 -0.330 0.000 1.361 154 S CA -0.359 57.597 58.200 -0.406 0.000 1.009 154 S CB -0.224 62.967 63.200 -0.015 0.000 0.888 154 S HN 0.287 nan 8.310 nan 0.000 0.553 155 P HA 0.271 nan 4.420 nan 0.000 0.249 155 P C 0.527 177.462 177.300 -0.608 0.000 1.593 155 P CA 0.434 63.230 63.100 -0.506 0.000 0.896 155 P CB -0.909 30.660 31.700 -0.217 0.000 1.581 156 G N 0.920 109.388 108.800 -0.552 0.000 2.785 156 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 156 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 156 G C 0.033 174.885 174.900 -0.079 0.000 1.155 156 G CA -0.448 44.543 45.100 -0.182 0.000 0.760 156 G HN 0.034 nan 8.290 nan 0.000 0.624 157 D N 0.636 121.017 120.400 -0.031 0.000 2.127 157 D HA -0.126 4.514 4.640 0.000 0.000 0.190 157 D C 2.571 178.876 176.300 0.008 0.000 1.000 157 D CA 1.793 55.792 54.000 -0.001 0.000 0.839 157 D CB 0.004 40.804 40.800 0.000 0.000 0.955 157 D HN 0.492 nan 8.370 nan 0.000 0.446 158 R N -0.395 120.107 120.500 0.003 0.000 2.091 158 R HA -0.062 4.278 4.340 0.000 0.000 0.238 158 R C 1.989 178.228 176.300 -0.101 0.000 1.136 158 R CA 0.544 56.630 56.100 -0.023 0.000 0.959 158 R CB -0.628 29.687 30.300 0.024 0.000 0.856 158 R HN 0.161 nan 8.270 nan 0.000 0.437 159 L N -0.697 120.448 121.223 -0.130 0.000 2.156 159 L HA -0.085 4.255 4.340 0.000 0.000 0.208 159 L C 1.647 178.292 176.870 -0.375 0.000 1.095 159 L CA 1.631 56.259 54.840 -0.353 0.000 0.770 159 L CB -0.740 41.013 42.059 -0.510 0.000 0.914 159 L HN 0.221 nan 8.230 nan 0.000 0.439 160 Y N 0.446 120.525 120.300 -0.368 0.000 2.337 160 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 160 Y C 2.518 178.184 175.900 -0.390 0.000 1.123 160 Y CA 1.748 59.617 58.100 -0.384 0.000 1.201 160 Y CB -0.028 38.269 38.460 -0.273 0.000 1.011 160 Y HN 0.409 nan 8.280 nan 0.000 0.545 161 E N 0.175 120.210 120.200 -0.275 0.000 2.085 161 E HA -0.229 4.121 4.350 0.000 0.000 0.194 161 E C 1.977 178.341 176.600 -0.393 0.000 0.994 161 E CA 2.130 58.355 56.400 -0.291 0.000 0.801 161 E CB -0.283 29.327 29.700 -0.150 0.000 0.743 161 E HN 0.612 nan 8.360 nan 0.000 0.453 162 I N 1.190 121.512 120.570 -0.414 0.000 2.333 162 I HA -0.164 4.006 4.170 0.000 0.000 0.246 162 I C 2.456 178.142 176.117 -0.719 0.000 1.106 162 I CA 0.541 61.583 61.300 -0.430 0.000 1.411 162 I CB -0.399 37.404 38.000 -0.328 0.000 1.082 162 I HN 0.227 nan 8.210 nan 0.000 0.420 163 I N -0.805 119.158 120.570 -1.013 0.000 2.657 163 I HA -0.252 3.918 4.170 0.000 0.000 0.261 163 I C 2.216 177.644 176.117 -1.148 0.000 1.212 163 I CA 1.348 61.806 61.300 -1.404 0.000 1.453 163 I CB -0.634 36.653 38.000 -1.188 0.000 1.092 163 I HN 0.269 nan 8.210 nan 0.000 0.452 164 Q N 1.080 120.234 119.800 -1.076 0.000 2.378 164 Q HA -0.072 4.268 4.340 0.000 0.000 0.205 164 Q C 1.969 177.788 176.000 -0.302 0.000 0.954 164 Q CA 1.575 56.809 55.803 -0.949 0.000 0.901 164 Q CB 0.087 28.386 28.738 -0.732 0.000 0.981 164 Q HN 0.581 nan 8.270 nan 0.000 0.483 165 T N -0.488 113.905 114.554 -0.268 0.000 2.809 165 T HA -0.090 4.260 4.350 0.000 0.000 0.260 165 T C -0.256 174.561 174.700 0.194 0.000 1.039 165 T CA 0.140 62.230 62.100 -0.017 0.000 1.141 165 T CB -0.161 68.716 68.868 0.015 0.000 0.869 165 T HN 0.283 nan 8.240 nan 0.000 0.437 166 W N 3.444 124.733 121.300 -0.019 0.000 2.560 166 W HA 0.010 4.670 4.660 0.000 0.000 0.335 166 W C 1.720 178.305 176.519 0.111 0.000 1.147 166 W CA -0.697 56.675 57.345 0.044 0.000 1.277 166 W CB -0.875 28.619 29.460 0.056 0.000 1.152 166 W HN 0.297 nan 8.180 nan 0.000 0.561 167 S N 1.478 117.358 115.700 0.300 0.000 2.423 167 S HA -0.263 4.207 4.470 0.000 0.000 0.238 167 S C 1.078 175.883 174.600 0.341 0.000 1.028 167 S CA 1.777 60.133 58.200 0.261 0.000 1.000 167 S CB -0.504 62.830 63.200 0.222 0.000 0.797 167 S HN 0.681 nan 8.310 nan 0.000 0.487 168 H N -1.363 117.780 119.070 0.123 0.000 2.586 168 H HA 0.232 4.788 4.556 0.000 0.000 0.273 168 H C 0.149 175.586 175.328 0.182 0.000 0.997 168 H CA -0.562 55.517 56.048 0.052 0.000 1.177 168 H CB 0.157 29.842 29.762 -0.129 0.000 1.471 168 H HN 0.375 nan 8.280 nan 0.000 0.538 169 Y N 2.661 123.110 120.300 0.247 0.000 2.652 169 Y HA 0.020 4.570 4.550 0.000 0.000 0.344 169 Y C 0.112 176.069 175.900 0.096 0.000 1.254 169 Y CA -0.052 58.136 58.100 0.147 0.000 1.480 169 Y CB 0.325 38.809 38.460 0.040 0.000 1.345 169 Y HN 0.018 nan 8.280 nan 0.000 0.617 170 R N 2.224 122.232 120.500 -0.820 0.000 2.836 170 R HA 0.736 5.076 4.340 0.000 0.000 0.269 170 R C -0.850 175.013 176.300 -0.728 0.000 1.010 170 R CA -0.611 55.145 56.100 -0.575 0.000 0.930 170 R CB 1.518 31.711 30.300 -0.178 0.000 1.218 170 R HN 0.800 nan 8.270 nan 0.000 0.473 171 A N 0.000 122.630 122.820 -0.317 0.000 2.254 171 A HA 0.000 4.320 4.320 0.000 0.000 0.244 171 A CA 0.000 51.939 52.037 -0.163 0.000 0.836 171 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486