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 1ozb_1_A DATA FIRST_RESID 16 DATA SEQUENCE PVLQIQRIYV KDVSFEAPNL PHIFQQEWKP KLGFDLSTET TQVGDDLYEV DATA SEQUENCE VLNISVETTL EDSGDVAFIC EVKQAGVFTI SGLEDVQMAH CLTSQCPNML DATA SEQUENCE FPYARELVSN LVNRGTFPAL NLSPVNFDAL FVEYMNRQQA ENAE 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.314 177.300 0.023 0.000 1.155 16 P CA 0.000 63.110 63.100 0.017 0.000 0.800 16 P CB 0.000 31.711 31.700 0.019 0.000 0.726 17 V N -1.390 118.542 119.914 0.030 0.000 2.668 17 V HA 0.849 4.969 4.120 0.000 0.000 0.304 17 V C -1.170 174.957 176.094 0.055 0.000 1.071 17 V CA -1.103 61.222 62.300 0.040 0.000 0.894 17 V CB 1.674 33.523 31.823 0.043 0.000 1.008 17 V HN 0.701 nan 8.190 nan 0.000 0.425 18 L N 3.687 124.946 121.223 0.061 0.000 2.457 18 L HA 0.853 5.193 4.340 0.000 0.000 0.266 18 L C -0.786 176.151 176.870 0.112 0.000 0.979 18 L CA -0.213 54.681 54.840 0.089 0.000 0.857 18 L CB 1.590 43.682 42.059 0.055 0.000 1.213 18 L HN 1.005 nan 8.230 nan 0.000 0.418 19 Q N 3.807 123.690 119.800 0.138 0.000 2.375 19 Q HA 0.559 4.899 4.340 0.000 0.000 0.271 19 Q C -1.529 174.516 176.000 0.076 0.000 1.074 19 Q CA -0.352 55.508 55.803 0.094 0.000 0.808 19 Q CB 2.327 31.096 28.738 0.051 0.000 1.327 19 Q HN 0.741 nan 8.270 nan 0.000 0.441 20 I N 4.288 124.841 120.570 -0.028 0.000 2.312 20 I HA 0.149 4.319 4.170 0.000 0.000 0.291 20 I C 0.553 176.532 176.117 -0.229 0.000 1.031 20 I CA 0.185 61.314 61.300 -0.285 0.000 1.293 20 I CB 0.865 38.695 38.000 -0.284 0.000 1.403 20 I HN 0.787 nan 8.210 nan 0.000 0.484 21 Q N 6.241 125.881 119.800 -0.267 0.000 2.134 21 Q HA 0.166 4.506 4.340 0.000 0.000 0.195 21 Q C 0.454 176.372 176.000 -0.137 0.000 0.958 21 Q CA 0.680 56.394 55.803 -0.148 0.000 0.840 21 Q CB 0.651 29.333 28.738 -0.093 0.000 0.918 21 Q HN 0.585 nan 8.270 nan 0.000 0.467 22 R N -0.118 120.277 120.500 -0.176 0.000 2.594 22 R HA 0.425 4.765 4.340 0.000 0.000 0.265 22 R C -1.858 174.373 176.300 -0.115 0.000 1.070 22 R CA -0.287 55.770 56.100 -0.071 0.000 0.909 22 R CB 1.351 31.682 30.300 0.052 0.000 1.243 22 R HN -0.004 nan 8.270 nan 0.000 0.455 23 I N 5.482 125.976 120.570 -0.126 0.000 2.389 23 I HA 0.429 4.599 4.170 0.000 0.000 0.288 23 I C -1.056 175.018 176.117 -0.071 0.000 0.999 23 I CA -0.756 60.378 61.300 -0.277 0.000 1.129 23 I CB 1.261 38.967 38.000 -0.489 0.000 1.288 23 I HN 0.609 nan 8.210 nan 0.000 0.444 24 Y N 3.829 124.053 120.300 -0.126 0.000 2.655 24 Y HA 0.717 5.267 4.550 0.000 0.000 0.336 24 Y C -1.465 174.415 175.900 -0.032 0.000 1.154 24 Y CA -1.415 56.645 58.100 -0.067 0.000 1.055 24 Y CB 1.114 39.541 38.460 -0.054 0.000 1.295 24 Y HN 0.142 nan 8.280 nan 0.000 0.465 25 V N 2.758 122.764 119.914 0.154 0.000 2.427 25 V HA 0.343 4.463 4.120 0.000 0.000 0.286 25 V C 0.013 176.213 176.094 0.176 0.000 1.034 25 V CA -0.521 61.834 62.300 0.092 0.000 0.893 25 V CB 1.595 33.464 31.823 0.075 0.000 0.982 25 V HN 0.936 nan 8.190 nan 0.000 0.452 26 K N 3.369 123.849 120.400 0.133 0.000 2.276 26 K HA 0.232 4.552 4.320 0.000 0.000 0.198 26 K C 0.209 176.866 176.600 0.095 0.000 1.052 26 K CA 0.312 56.690 56.287 0.152 0.000 0.984 26 K CB 0.414 32.999 32.500 0.142 0.000 0.836 26 K HN 0.730 nan 8.250 nan 0.000 0.490 27 D N 0.188 120.633 120.400 0.076 0.000 2.927 27 D HA 0.240 4.880 4.640 0.000 0.000 0.219 27 D C -1.666 174.673 176.300 0.066 0.000 1.248 27 D CA -0.406 53.633 54.000 0.065 0.000 0.861 27 D CB 2.452 43.286 40.800 0.058 0.000 1.677 27 D HN -0.268 nan 8.370 nan 0.000 0.511 28 V N 1.631 121.586 119.914 0.069 0.000 2.888 28 V HA 0.647 4.767 4.120 0.000 0.000 0.309 28 V C -0.632 175.518 176.094 0.094 0.000 1.114 28 V CA -0.586 61.762 62.300 0.080 0.000 0.940 28 V CB 1.976 33.843 31.823 0.074 0.000 1.021 28 V HN 0.569 nan 8.190 nan 0.000 0.426 29 S N 3.486 119.258 115.700 0.120 0.000 2.566 29 S HA 0.795 5.265 4.470 0.000 0.000 0.273 29 S C -1.855 172.873 174.600 0.215 0.000 1.157 29 S CA -0.387 57.895 58.200 0.136 0.000 0.938 29 S CB 1.213 64.466 63.200 0.090 0.000 1.087 29 S HN 0.754 nan 8.310 nan 0.000 0.474 30 F N 4.629 124.616 119.950 0.061 0.000 2.573 30 F HA 0.608 5.135 4.527 0.000 0.000 0.316 30 F C -1.074 174.783 175.800 0.095 0.000 1.148 30 F CA -0.384 57.662 58.000 0.078 0.000 0.940 30 F CB 1.378 40.408 39.000 0.050 0.000 1.214 30 F HN 0.676 nan 8.300 nan 0.000 0.448 31 E N 4.717 124.612 120.200 -0.508 0.000 2.292 31 E HA 0.763 5.113 4.350 0.000 0.000 0.272 31 E C -1.858 174.506 176.600 -0.393 0.000 0.881 31 E CA -1.418 54.807 56.400 -0.291 0.000 0.754 31 E CB 2.133 31.772 29.700 -0.102 0.000 1.201 31 E HN 0.733 nan 8.360 nan 0.000 0.425 32 A N 4.258 127.006 122.820 -0.120 0.000 3.030 32 A HA 0.363 4.683 4.320 0.000 0.000 0.335 32 A C -1.722 175.890 177.584 0.047 0.000 1.089 32 A CA -1.200 50.865 52.037 0.047 0.000 0.807 32 A CB 0.454 19.679 19.000 0.375 0.000 1.099 32 A HN 0.623 nan 8.150 nan 0.000 0.474 33 P HA -0.127 nan 4.420 nan 0.000 0.218 33 P C 0.109 177.402 177.300 -0.010 0.000 1.149 33 P CA 1.059 64.160 63.100 0.002 0.000 0.817 33 P CB 0.160 31.855 31.700 -0.009 0.000 0.785 34 N N 0.152 118.809 118.700 -0.072 0.000 2.455 34 N HA 0.175 4.915 4.740 0.000 0.000 0.258 34 N C -0.107 175.053 175.510 -0.584 0.000 1.158 34 N CA -0.008 52.903 53.050 -0.232 0.000 0.893 34 N CB -0.017 38.382 38.487 -0.148 0.000 1.173 34 N HN 0.177 nan 8.380 nan 0.000 0.503 35 L N 1.423 122.448 121.223 -0.329 0.000 2.344 35 L HA 0.402 4.742 4.340 0.000 0.000 0.272 35 L C -0.893 175.893 176.870 -0.140 0.000 1.035 35 L CA -1.439 53.232 54.840 -0.282 0.000 0.807 35 L CB 1.261 43.279 42.059 -0.070 0.000 1.237 35 L HN -0.026 nan 8.230 nan 0.000 0.442 36 P HA 0.015 nan 4.420 nan 0.000 0.257 36 P C 0.875 178.189 177.300 0.023 0.000 1.241 36 P CA 0.484 63.609 63.100 0.041 0.000 0.816 36 P CB 0.093 31.892 31.700 0.167 0.000 1.150 37 H N 0.099 119.205 119.070 0.061 0.000 2.457 37 H HA -0.091 4.465 4.556 0.000 0.000 0.297 37 H C 1.764 177.125 175.328 0.056 0.000 1.092 37 H CA 0.609 56.696 56.048 0.066 0.000 1.309 37 H CB -1.165 28.624 29.762 0.045 0.000 1.382 37 H HN 0.094 nan 8.280 nan 0.000 0.535 38 I N 1.164 121.596 120.570 -0.230 0.000 2.530 38 I HA -0.190 3.980 4.170 0.000 0.000 0.257 38 I C 1.615 177.746 176.117 0.024 0.000 1.179 38 I CA 0.791 62.019 61.300 -0.120 0.000 1.440 38 I CB -0.796 37.075 38.000 -0.215 0.000 1.087 38 I HN 0.047 nan 8.210 nan 0.000 0.440 39 F N -0.394 119.662 119.950 0.177 0.000 2.802 39 F HA -0.050 4.477 4.527 0.000 0.000 0.300 39 F C 2.157 178.054 175.800 0.161 0.000 1.168 39 F CA 0.181 58.290 58.000 0.183 0.000 1.433 39 F CB -0.131 38.912 39.000 0.072 0.000 1.115 39 F HN 0.165 nan 8.300 nan 0.000 0.582 40 Q N -0.411 119.563 119.800 0.289 0.000 2.402 40 Q HA 0.028 4.368 4.340 0.000 0.000 0.206 40 Q C 0.523 176.635 176.000 0.185 0.000 0.919 40 Q CA 0.207 56.136 55.803 0.211 0.000 0.923 40 Q CB 0.299 29.139 28.738 0.170 0.000 1.048 40 Q HN 0.451 nan 8.270 nan 0.000 0.515 41 Q N 0.807 120.726 119.800 0.198 0.000 2.317 41 Q HA 0.146 4.486 4.340 0.000 0.000 0.229 41 Q C -0.648 175.468 176.000 0.193 0.000 0.984 41 Q CA -0.181 55.712 55.803 0.150 0.000 0.911 41 Q CB 0.769 29.565 28.738 0.096 0.000 1.217 41 Q HN 0.132 nan 8.270 nan 0.000 0.501 42 E N 1.082 121.357 120.200 0.125 0.000 2.299 42 E HA -0.062 4.288 4.350 0.000 0.000 0.272 42 E C -0.821 175.865 176.600 0.144 0.000 1.043 42 E CA -0.053 56.431 56.400 0.139 0.000 0.895 42 E CB 0.533 30.276 29.700 0.072 0.000 1.011 42 E HN 0.445 nan 8.360 nan 0.000 0.432 43 W N 5.527 126.884 121.300 0.094 0.000 2.160 43 W HA 0.021 4.681 4.660 0.000 0.000 0.464 43 W C -0.671 175.887 176.519 0.065 0.000 0.914 43 W CA -0.077 57.330 57.345 0.103 0.000 1.742 43 W CB -0.107 29.439 29.460 0.145 0.000 1.780 43 W HN 0.360 nan 8.180 nan 0.000 0.307 44 K N 6.027 126.230 120.400 -0.328 0.000 2.459 44 K HA 0.208 4.528 4.320 0.000 0.000 0.218 44 K C -2.242 174.113 176.600 -0.408 0.000 1.067 44 K CA -1.516 54.626 56.287 -0.242 0.000 1.045 44 K CB 1.022 33.439 32.500 -0.138 0.000 1.623 44 K HN 0.094 nan 8.250 nan 0.000 0.509 45 P HA 0.089 nan 4.420 nan 0.000 0.275 45 P C -0.945 176.215 177.300 -0.233 0.000 1.227 45 P CA -0.324 62.502 63.100 -0.457 0.000 0.781 45 P CB 1.016 32.529 31.700 -0.313 0.000 0.906 46 K N 2.547 122.805 120.400 -0.236 0.000 2.535 46 K HA 0.369 4.689 4.320 0.000 0.000 0.253 46 K C -0.789 175.724 176.600 -0.145 0.000 0.953 46 K CA -0.928 55.268 56.287 -0.151 0.000 0.863 46 K CB 1.242 33.656 32.500 -0.143 0.000 1.111 46 K HN 0.335 nan 8.250 nan 0.000 0.431 47 L N 2.529 123.704 121.223 -0.079 0.000 2.265 47 L HA 0.455 4.795 4.340 0.000 0.000 0.288 47 L C -0.085 176.789 176.870 0.007 0.000 1.058 47 L CA 0.209 55.024 54.840 -0.041 0.000 0.809 47 L CB 1.235 43.305 42.059 0.019 0.000 1.179 47 L HN 0.656 nan 8.230 nan 0.000 0.429 48 G N 4.454 113.260 108.800 0.009 0.000 2.370 48 G HA2 0.449 4.409 3.960 0.000 0.000 0.317 48 G HA3 0.449 4.409 3.960 0.000 0.000 0.317 48 G C -1.600 173.387 174.900 0.146 0.000 1.162 48 G CA -0.310 44.819 45.100 0.048 0.000 0.922 48 G HN 0.478 nan 8.290 nan 0.000 0.454 49 F N 2.970 122.927 119.950 0.011 0.000 2.460 49 F HA 0.467 4.994 4.527 0.000 0.000 0.341 49 F C -0.811 175.012 175.800 0.038 0.000 1.130 49 F CA -1.110 56.915 58.000 0.042 0.000 0.962 49 F CB 1.846 40.881 39.000 0.059 0.000 1.171 49 F HN 0.286 nan 8.300 nan 0.000 0.436 50 D N 6.278 126.354 120.400 -0.541 0.000 2.248 50 D HA 0.539 5.179 4.640 0.000 0.000 0.246 50 D C -1.428 174.466 176.300 -0.678 0.000 1.027 50 D CA -0.242 53.492 54.000 -0.442 0.000 0.853 50 D CB 2.578 43.254 40.800 -0.206 0.000 1.243 50 D HN 0.712 nan 8.370 nan 0.000 0.462 51 L N 1.149 122.133 121.223 -0.398 0.000 2.466 51 L HA 0.590 4.930 4.340 0.000 0.000 0.258 51 L C -1.461 175.379 176.870 -0.050 0.000 0.973 51 L CA -0.156 54.542 54.840 -0.235 0.000 0.826 51 L CB 1.876 43.832 42.059 -0.172 0.000 1.372 51 L HN 0.543 nan 8.230 nan 0.000 0.409 52 S N 0.930 116.646 115.700 0.026 0.000 2.578 52 S HA 0.807 5.277 4.470 0.000 0.000 0.272 52 S C -0.888 173.763 174.600 0.086 0.000 1.145 52 S CA -0.102 58.132 58.200 0.056 0.000 0.835 52 S CB 1.738 64.953 63.200 0.026 0.000 1.104 52 S HN 0.947 nan 8.310 nan 0.000 0.458 53 T N -1.522 113.077 114.554 0.075 0.000 2.901 53 T HA 0.894 5.244 4.350 0.000 0.000 0.293 53 T C -1.286 173.422 174.700 0.013 0.000 1.084 53 T CA -0.755 61.371 62.100 0.044 0.000 1.008 53 T CB 1.779 70.664 68.868 0.027 0.000 1.170 53 T HN 1.093 nan 8.240 nan 0.000 0.509 54 E N 0.069 120.267 120.200 -0.003 0.000 2.363 54 E HA 0.583 4.933 4.350 0.000 0.000 0.281 54 E C -1.509 175.086 176.600 -0.009 0.000 0.953 54 E CA -1.073 55.326 56.400 -0.003 0.000 0.778 54 E CB 1.807 31.520 29.700 0.022 0.000 1.220 54 E HN 0.553 nan 8.360 nan 0.000 0.431 55 T N 1.158 115.706 114.554 -0.011 0.000 2.932 55 T HA 0.661 5.011 4.350 0.000 0.000 0.289 55 T C -0.799 173.943 174.700 0.070 0.000 1.039 55 T CA -0.610 61.499 62.100 0.015 0.000 1.024 55 T CB 1.866 70.710 68.868 -0.041 0.000 1.090 55 T HN 0.490 nan 8.240 nan 0.000 0.496 56 T N 2.009 116.637 114.554 0.124 0.000 3.071 56 T HA 0.303 4.653 4.350 0.000 0.000 0.311 56 T C -0.919 173.882 174.700 0.169 0.000 1.042 56 T CA -0.670 61.507 62.100 0.127 0.000 1.028 56 T CB 1.941 70.864 68.868 0.090 0.000 1.068 56 T HN 0.609 nan 8.240 nan 0.000 0.451 57 Q N 2.315 122.207 119.800 0.154 0.000 2.297 57 Q HA 0.407 4.747 4.340 0.000 0.000 0.267 57 Q C -0.009 175.957 176.000 -0.056 0.000 1.006 57 Q CA 0.003 55.806 55.803 0.001 0.000 0.896 57 Q CB 0.564 29.307 28.738 0.008 0.000 1.186 57 Q HN 0.496 nan 8.270 nan 0.000 0.392 58 V N 3.272 123.112 119.914 -0.123 0.000 3.477 58 V HA 0.468 4.588 4.120 0.000 0.000 0.297 58 V C 0.397 176.433 176.094 -0.096 0.000 1.433 58 V CA 0.614 62.874 62.300 -0.066 0.000 1.052 58 V CB 0.438 32.255 31.823 -0.011 0.000 0.895 58 V HN 0.888 nan 8.190 nan 0.000 0.438 59 G N -1.138 107.562 108.800 -0.167 0.000 2.340 59 G HA2 0.210 4.170 3.960 0.000 0.000 0.299 59 G HA3 0.210 4.170 3.960 0.000 0.000 0.299 59 G C -2.030 172.759 174.900 -0.185 0.000 1.291 59 G CA -0.711 44.308 45.100 -0.136 0.000 0.841 59 G HN -0.083 nan 8.290 nan 0.000 0.500 60 D N 1.356 121.684 120.400 -0.120 0.000 2.358 60 D HA 0.338 4.978 4.640 0.000 0.000 0.258 60 D C -0.208 176.020 176.300 -0.121 0.000 1.223 60 D CA 0.589 54.526 54.000 -0.103 0.000 0.886 60 D CB 1.078 41.849 40.800 -0.049 0.000 1.120 60 D HN 0.405 nan 8.370 nan 0.000 0.482 61 D N 0.884 121.188 120.400 -0.161 0.000 3.059 61 D HA -0.190 4.450 4.640 0.000 0.000 0.220 61 D C -0.226 175.978 176.300 -0.161 0.000 1.169 61 D CA 0.641 54.600 54.000 -0.068 0.000 0.902 61 D CB -0.913 39.913 40.800 0.043 0.000 1.116 61 D HN 0.421 nan 8.370 nan 0.000 0.417 62 L N 0.801 121.777 121.223 -0.411 0.000 2.298 62 L HA 0.391 4.731 4.340 0.000 0.000 0.284 62 L C -0.657 175.914 176.870 -0.499 0.000 1.013 62 L CA -0.581 54.097 54.840 -0.271 0.000 0.824 62 L CB 0.853 42.821 42.059 -0.153 0.000 1.221 62 L HN -0.108 nan 8.230 nan 0.000 0.418 63 Y N 1.744 122.103 120.300 0.099 0.000 2.425 63 Y HA 0.309 4.859 4.550 0.000 0.000 0.344 63 Y C 0.128 176.121 175.900 0.156 0.000 0.969 63 Y CA -0.788 57.370 58.100 0.097 0.000 1.052 63 Y CB 1.979 40.473 38.460 0.057 0.000 1.215 63 Y HN 0.462 nan 8.280 nan 0.000 0.451 64 E N 2.929 123.281 120.200 0.253 0.000 2.109 64 E HA 0.496 4.846 4.350 0.000 0.000 0.278 64 E C -1.592 175.111 176.600 0.173 0.000 0.954 64 E CA -0.482 56.047 56.400 0.214 0.000 0.779 64 E CB 1.050 30.852 29.700 0.171 0.000 1.093 64 E HN 0.492 nan 8.360 nan 0.000 0.401 65 V N 5.189 125.214 119.914 0.186 0.000 2.394 65 V HA 0.272 4.392 4.120 0.000 0.000 0.282 65 V C -0.187 175.922 176.094 0.025 0.000 1.031 65 V CA -0.680 61.653 62.300 0.054 0.000 0.881 65 V CB 1.623 33.400 31.823 -0.077 0.000 0.982 65 V HN 0.482 nan 8.190 nan 0.000 0.451 66 V N 6.155 126.068 119.914 -0.001 0.000 2.448 66 V HA 0.449 4.569 4.120 0.000 0.000 0.295 66 V C -0.456 175.643 176.094 0.009 0.000 1.025 66 V CA -0.677 61.619 62.300 -0.007 0.000 0.859 66 V CB 1.713 33.542 31.823 0.011 0.000 0.988 66 V HN 0.651 nan 8.190 nan 0.000 0.431 67 L N 5.726 126.965 121.223 0.027 0.000 2.265 67 L HA 0.582 4.922 4.340 0.000 0.000 0.289 67 L C -0.212 176.714 176.870 0.094 0.000 1.033 67 L CA 0.038 54.930 54.840 0.087 0.000 0.814 67 L CB 0.999 43.140 42.059 0.135 0.000 1.203 67 L HN 0.585 nan 8.230 nan 0.000 0.423 68 N N 7.117 125.869 118.700 0.087 0.000 2.425 68 N HA 0.458 5.198 4.740 0.000 0.000 0.268 68 N C -0.928 174.608 175.510 0.043 0.000 0.991 68 N CA -0.120 52.963 53.050 0.055 0.000 0.931 68 N CB 1.947 40.451 38.487 0.029 0.000 1.130 68 N HN 0.572 nan 8.380 nan 0.000 0.493 69 I N 0.600 121.193 120.570 0.039 0.000 2.498 69 I HA 0.213 4.383 4.170 0.000 0.000 0.290 69 I C -0.206 175.891 176.117 -0.034 0.000 1.032 69 I CA -0.542 60.750 61.300 -0.012 0.000 1.073 69 I CB 2.017 40.099 38.000 0.137 0.000 1.251 69 I HN 0.279 nan 8.210 nan 0.000 0.426 70 S N 5.184 120.798 115.700 -0.144 0.000 2.561 70 S HA 0.750 5.220 4.470 0.000 0.000 0.303 70 S C -1.149 173.430 174.600 -0.034 0.000 1.110 70 S CA -0.434 57.728 58.200 -0.062 0.000 1.034 70 S CB 1.454 64.606 63.200 -0.080 0.000 1.010 70 S HN 0.308 nan 8.310 nan 0.000 0.482 71 V N 4.673 124.645 119.914 0.096 0.000 2.577 71 V HA 0.585 4.705 4.120 0.000 0.000 0.303 71 V C -0.515 175.647 176.094 0.113 0.000 1.042 71 V CA -0.613 61.798 62.300 0.185 0.000 0.872 71 V CB 1.821 33.853 31.823 0.349 0.000 0.998 71 V HN 0.895 nan 8.190 nan 0.000 0.423 72 E N 2.421 122.624 120.200 0.005 0.000 2.246 72 E HA 0.601 4.951 4.350 0.000 0.000 0.266 72 E C -1.373 175.051 176.600 -0.293 0.000 0.880 72 E CA -0.414 55.895 56.400 -0.152 0.000 0.762 72 E CB 2.151 31.782 29.700 -0.114 0.000 1.180 72 E HN 0.649 nan 8.360 nan 0.000 0.416 73 T N 2.986 117.169 114.554 -0.619 0.000 2.792 73 T HA 0.455 4.805 4.350 0.000 0.000 0.280 73 T C -0.572 173.795 174.700 -0.556 0.000 0.990 73 T CA -0.602 61.109 62.100 -0.648 0.000 0.960 73 T CB 1.413 69.656 68.868 -1.042 0.000 0.939 73 T HN 0.558 nan 8.240 nan 0.000 0.439 74 T N 1.029 115.340 114.554 -0.405 0.000 2.907 74 T HA 0.689 5.040 4.350 0.000 0.000 0.292 74 T C -0.742 173.725 174.700 -0.389 0.000 1.043 74 T CA -1.126 60.763 62.100 -0.351 0.000 1.003 74 T CB 0.938 69.664 68.868 -0.237 0.000 1.084 74 T HN 0.163 nan 8.240 nan 0.000 0.483 75 L N 3.064 124.061 121.223 -0.377 0.000 2.290 75 L HA 0.329 4.669 4.340 0.000 0.000 0.284 75 L C 1.907 178.635 176.870 -0.238 0.000 1.078 75 L CA -0.053 54.556 54.840 -0.385 0.000 0.815 75 L CB 0.666 42.519 42.059 -0.343 0.000 1.162 75 L HN 1.074 nan 8.230 nan 0.000 0.435 76 E N 1.997 122.073 120.200 -0.208 0.000 2.072 76 E HA -0.202 4.148 4.350 0.000 0.000 0.191 76 E C 0.118 176.658 176.600 -0.099 0.000 0.985 76 E CA 1.163 57.481 56.400 -0.136 0.000 0.801 76 E CB -0.029 29.603 29.700 -0.114 0.000 0.750 76 E HN 0.683 nan 8.360 nan 0.000 0.452 77 D N 0.763 121.110 120.400 -0.089 0.000 2.494 77 D HA 0.018 4.658 4.640 0.000 0.000 0.249 77 D C 0.782 177.052 176.300 -0.050 0.000 1.223 77 D CA 0.497 54.463 54.000 -0.057 0.000 0.865 77 D CB 0.805 41.582 40.800 -0.039 0.000 0.974 77 D HN 0.188 nan 8.370 nan 0.000 0.491 78 S N -1.768 113.893 115.700 -0.065 0.000 2.067 78 S HA 0.248 4.718 4.470 0.000 0.000 0.249 78 S C 1.613 176.174 174.600 -0.064 0.000 0.916 78 S CA 0.815 58.983 58.200 -0.053 0.000 1.458 78 S CB -0.540 62.632 63.200 -0.047 0.000 1.037 78 S HN 0.614 nan 8.310 nan 0.000 0.483 79 G N 1.570 110.316 108.800 -0.089 0.000 2.245 79 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 79 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 79 G C -0.311 174.527 174.900 -0.103 0.000 0.985 79 G CA 0.556 45.600 45.100 -0.093 0.000 0.625 79 G HN 0.618 nan 8.290 nan 0.000 0.536 80 D N 0.275 120.616 120.400 -0.098 0.000 2.472 80 D HA 0.354 4.994 4.640 0.000 0.000 0.237 80 D C 0.765 176.975 176.300 -0.150 0.000 1.141 80 D CA 0.037 53.979 54.000 -0.096 0.000 0.875 80 D CB 1.382 42.142 40.800 -0.066 0.000 1.192 80 D HN 0.142 nan 8.370 nan 0.000 0.450 81 V N 2.582 122.412 119.914 -0.140 0.000 2.488 81 V HA 0.252 4.372 4.120 0.000 0.000 0.277 81 V C 1.220 177.187 176.094 -0.213 0.000 1.046 81 V CA 0.080 62.262 62.300 -0.196 0.000 0.986 81 V CB 1.142 32.867 31.823 -0.163 0.000 0.989 81 V HN 0.736 nan 8.190 nan 0.000 0.475 82 A N 6.103 128.726 122.820 -0.329 0.000 1.855 82 A HA 0.343 4.663 4.320 0.000 0.000 0.213 82 A C 0.493 177.877 177.584 -0.334 0.000 1.195 82 A CA 1.257 53.114 52.037 -0.300 0.000 0.610 82 A CB 0.066 18.841 19.000 -0.375 0.000 0.837 82 A HN 1.055 nan 8.150 nan 0.000 0.444 83 F N -3.319 116.368 119.950 -0.438 0.000 2.703 83 F HA 0.736 5.263 4.527 0.000 0.000 0.308 83 F C -1.486 174.103 175.800 -0.352 0.000 1.126 83 F CA -1.954 55.754 58.000 -0.487 0.000 0.959 83 F CB 0.678 39.268 39.000 -0.683 0.000 1.297 83 F HN -0.050 nan 8.300 nan 0.000 0.441 84 I N 2.419 122.942 120.570 -0.078 0.000 2.498 84 I HA 0.528 4.698 4.170 0.000 0.000 0.290 84 I C -1.349 174.792 176.117 0.039 0.000 1.032 84 I CA -0.860 60.430 61.300 -0.018 0.000 1.073 84 I CB 1.927 39.882 38.000 -0.076 0.000 1.251 84 I HN 0.951 nan 8.210 nan 0.000 0.426 85 C N 5.931 125.341 119.300 0.183 0.000 2.397 85 C HA 0.498 4.958 4.460 0.000 0.000 0.325 85 C C -0.591 174.495 174.990 0.161 0.000 1.201 85 C CA -0.167 58.989 59.018 0.229 0.000 1.377 85 C CB 0.867 28.834 27.740 0.377 0.000 2.038 85 C HN 0.841 nan 8.230 nan 0.000 0.457 86 E N 3.582 123.858 120.200 0.128 0.000 2.210 86 E HA 0.699 5.049 4.350 0.000 0.000 0.266 86 E C -1.332 175.323 176.600 0.092 0.000 0.883 86 E CA -0.435 56.017 56.400 0.087 0.000 0.761 86 E CB 2.243 31.977 29.700 0.057 0.000 1.156 86 E HN 0.553 nan 8.360 nan 0.000 0.412 87 V N 3.306 123.268 119.914 0.079 0.000 2.841 87 V HA 0.335 4.455 4.120 0.000 0.000 0.310 87 V C -0.762 175.369 176.094 0.062 0.000 1.090 87 V CA -0.804 61.541 62.300 0.075 0.000 0.930 87 V CB 2.246 34.118 31.823 0.082 0.000 1.014 87 V HN 0.532 nan 8.190 nan 0.000 0.425 88 K N 2.919 123.352 120.400 0.054 0.000 2.530 88 K HA 0.465 4.785 4.320 0.000 0.000 0.230 88 K C -0.671 175.942 176.600 0.022 0.000 1.002 88 K CA -0.476 55.836 56.287 0.043 0.000 1.014 88 K CB 1.066 33.593 32.500 0.045 0.000 1.286 88 K HN 0.645 nan 8.250 nan 0.000 0.480 89 Q N 2.395 122.205 119.800 0.017 0.000 2.274 89 Q HA 0.592 4.933 4.340 0.000 0.000 0.256 89 Q C -1.407 174.535 176.000 -0.097 0.000 0.927 89 Q CA -0.225 55.563 55.803 -0.025 0.000 0.939 89 Q CB 1.591 30.346 28.738 0.027 0.000 1.201 89 Q HN 0.612 nan 8.270 nan 0.000 0.426 90 A N 2.417 125.076 122.820 -0.268 0.000 2.479 90 A HA 0.996 5.316 4.320 0.000 0.000 0.296 90 A C -0.653 176.575 177.584 -0.594 0.000 1.121 90 A CA -0.242 51.555 52.037 -0.400 0.000 0.743 90 A CB 1.865 20.563 19.000 -0.504 0.000 1.323 90 A HN 0.836 nan 8.150 nan 0.000 0.415 91 G N -0.970 107.602 108.800 -0.379 0.000 2.733 91 G HA2 0.563 4.523 3.960 0.000 0.000 0.297 91 G HA3 0.563 4.523 3.960 0.000 0.000 0.297 91 G C -1.794 172.993 174.900 -0.187 0.000 1.422 91 G CA -0.371 44.493 45.100 -0.393 0.000 0.942 91 G HN 0.961 nan 8.290 nan 0.000 0.510 92 V N 1.572 121.337 119.914 -0.249 0.000 2.370 92 V HA 0.614 4.734 4.120 0.000 0.000 0.279 92 V C -0.846 175.095 176.094 -0.256 0.000 1.029 92 V CA -0.415 61.865 62.300 -0.034 0.000 0.870 92 V CB 0.593 32.460 31.823 0.074 0.000 0.984 92 V HN 0.518 nan 8.190 nan 0.000 0.451 93 F N 1.598 121.579 119.950 0.052 0.000 2.522 93 F HA 0.562 5.089 4.527 0.000 0.000 0.324 93 F C 0.663 176.520 175.800 0.095 0.000 1.077 93 F CA -0.772 57.262 58.000 0.056 0.000 0.944 93 F CB 1.966 40.993 39.000 0.046 0.000 1.175 93 F HN 0.249 nan 8.300 nan 0.000 0.468 94 T N 4.318 119.021 114.554 0.249 0.000 2.753 94 T HA 0.650 5.000 4.350 0.000 0.000 0.297 94 T C -0.312 174.518 174.700 0.216 0.000 0.981 94 T CA -0.258 61.949 62.100 0.179 0.000 0.956 94 T CB -0.117 68.806 68.868 0.093 0.000 0.936 94 T HN 0.289 nan 8.240 nan 0.000 0.463 95 I N 3.149 123.887 120.570 0.280 0.000 2.498 95 I HA 0.642 4.812 4.170 0.000 0.000 0.290 95 I C -0.079 176.155 176.117 0.195 0.000 1.032 95 I CA -0.748 60.673 61.300 0.202 0.000 1.073 95 I CB 2.031 40.099 38.000 0.114 0.000 1.251 95 I HN 0.680 nan 8.210 nan 0.000 0.426 96 S N 2.562 118.325 115.700 0.106 0.000 2.552 96 S HA 0.727 5.197 4.470 0.000 0.000 0.272 96 S C -0.115 174.515 174.600 0.049 0.000 1.150 96 S CA -0.176 58.077 58.200 0.089 0.000 0.849 96 S CB 1.711 64.964 63.200 0.089 0.000 1.113 96 S HN 1.502 nan 8.310 nan 0.000 0.458 97 G N 0.562 109.386 108.800 0.041 0.000 2.255 97 G HA2 -0.104 3.856 3.960 0.000 0.000 0.239 97 G HA3 -0.104 3.856 3.960 0.000 0.000 0.239 97 G C -0.616 174.293 174.900 0.014 0.000 1.083 97 G CA 0.055 45.170 45.100 0.026 0.000 0.826 97 G HN 1.007 nan 8.290 nan 0.000 0.493 98 L N -0.643 120.586 121.223 0.010 0.000 2.408 98 L HA 0.581 4.921 4.340 0.000 0.000 0.268 98 L C 0.268 177.139 176.870 0.002 0.000 0.986 98 L CA -1.225 53.613 54.840 -0.004 0.000 0.820 98 L CB 1.883 43.928 42.059 -0.024 0.000 1.303 98 L HN 0.088 nan 8.230 nan 0.000 0.411 99 E N 0.915 121.117 120.200 0.004 0.000 2.408 99 E HA -0.031 4.319 4.350 0.000 0.000 0.259 99 E C 0.426 177.039 176.600 0.022 0.000 1.110 99 E CA 0.135 56.544 56.400 0.015 0.000 0.929 99 E CB 0.617 30.327 29.700 0.016 0.000 0.971 99 E HN 0.418 nan 8.360 nan 0.000 0.438 100 D N 1.009 121.429 120.400 0.034 0.000 2.191 100 D HA -0.197 4.443 4.640 0.000 0.000 0.190 100 D C 1.604 177.953 176.300 0.081 0.000 1.007 100 D CA 1.402 55.433 54.000 0.052 0.000 0.865 100 D CB 0.030 40.865 40.800 0.059 0.000 0.929 100 D HN 0.215 nan 8.370 nan 0.000 0.447 101 V N 0.011 119.981 119.914 0.093 0.000 2.323 101 V HA -0.213 3.907 4.120 0.000 0.000 0.244 101 V C 2.385 178.543 176.094 0.106 0.000 1.041 101 V CA 1.397 63.791 62.300 0.156 0.000 1.025 101 V CB -0.465 31.451 31.823 0.154 0.000 0.656 101 V HN 0.091 nan 8.190 nan 0.000 0.451 102 Q N -0.717 119.099 119.800 0.026 0.000 2.096 102 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 102 Q C 2.092 178.069 176.000 -0.039 0.000 0.982 102 Q CA 2.172 57.956 55.803 -0.032 0.000 0.850 102 Q CB -0.602 28.115 28.738 -0.034 0.000 0.901 102 Q HN 0.610 nan 8.270 nan 0.000 0.422 103 M N -0.251 119.327 119.600 -0.035 0.000 2.132 103 M HA -0.018 4.462 4.480 0.000 0.000 0.263 103 M C 1.786 178.017 176.300 -0.115 0.000 1.065 103 M CA 1.815 57.058 55.300 -0.096 0.000 1.122 103 M CB -0.488 32.057 32.600 -0.092 0.000 1.365 103 M HN 0.149 nan 8.290 nan 0.000 0.411 104 A N -1.036 121.781 122.820 -0.006 0.000 1.930 104 A HA -0.220 4.100 4.320 0.000 0.000 0.217 104 A C 2.335 179.907 177.584 -0.020 0.000 1.175 104 A CA 1.892 53.950 52.037 0.035 0.000 0.627 104 A CB -1.361 17.832 19.000 0.321 0.000 0.815 104 A HN 0.783 nan 8.150 nan 0.000 0.443 105 H N -0.943 117.966 119.070 -0.268 0.000 2.389 105 H HA -0.154 4.402 4.556 0.000 0.000 0.299 105 H C 2.272 177.343 175.328 -0.428 0.000 1.081 105 H CA 1.846 57.457 56.048 -0.729 0.000 1.345 105 H CB -0.331 28.790 29.762 -1.068 0.000 1.393 105 H HN 0.521 nan 8.280 nan 0.000 0.520 106 C N 0.842 119.971 119.300 -0.285 0.000 2.429 106 C HA -0.061 4.399 4.460 0.000 0.000 0.277 106 C C 2.918 177.663 174.990 -0.409 0.000 1.262 106 C CA 0.678 59.503 59.018 -0.322 0.000 1.733 106 C CB -1.320 26.285 27.740 -0.226 0.000 2.010 106 C HN 0.554 nan 8.230 nan 0.000 0.483 107 L N 0.670 121.669 121.223 -0.373 0.000 2.240 107 L HA 0.012 4.352 4.340 0.000 0.000 0.211 107 L C 2.574 179.233 176.870 -0.351 0.000 1.106 107 L CA 1.880 56.488 54.840 -0.387 0.000 0.793 107 L CB -0.592 41.251 42.059 -0.361 0.000 0.927 107 L HN 0.590 nan 8.230 nan 0.000 0.446 108 T N -6.590 107.773 114.554 -0.318 0.000 3.023 108 T HA 0.095 4.445 4.350 0.000 0.000 0.253 108 T C 1.486 176.086 174.700 -0.167 0.000 1.038 108 T CA 0.541 62.514 62.100 -0.212 0.000 0.962 108 T CB 0.803 69.591 68.868 -0.133 0.000 1.018 108 T HN 0.116 nan 8.240 nan 0.000 0.521 109 S N 0.112 115.596 115.700 -0.360 0.000 3.429 109 S HA 0.157 4.627 4.470 0.000 0.000 0.237 109 S C 1.824 176.139 174.600 -0.476 0.000 1.037 109 S CA 0.013 57.989 58.200 -0.373 0.000 0.806 109 S CB -0.215 62.606 63.200 -0.632 0.000 0.882 109 S HN 0.361 nan 8.310 nan 0.000 0.556 110 Q N 0.429 119.903 119.800 -0.544 0.000 2.014 110 Q HA -0.164 4.176 4.340 0.000 0.000 0.207 110 Q C 2.445 178.217 176.000 -0.380 0.000 0.993 110 Q CA 2.201 57.778 55.803 -0.376 0.000 0.850 110 Q CB -0.488 28.068 28.738 -0.304 0.000 0.916 110 Q HN 0.631 nan 8.270 nan 0.000 0.417 111 C N 0.128 119.119 119.300 -0.514 0.000 2.436 111 C HA -0.083 4.377 4.460 0.000 0.000 0.277 111 C C -0.319 174.396 174.990 -0.459 0.000 1.241 111 C CA 0.513 59.134 59.018 -0.662 0.000 1.721 111 C CB -1.551 25.527 27.740 -1.103 0.000 2.043 111 C HN 0.413 nan 8.230 nan 0.000 0.472 112 P HA -0.133 nan 4.420 nan 0.000 0.216 112 P C 1.430 178.215 177.300 -0.858 0.000 1.150 112 P CA 1.401 64.092 63.100 -0.682 0.000 0.843 112 P CB -0.341 30.804 31.700 -0.925 0.000 0.787 113 N N -0.968 117.211 118.700 -0.868 0.000 2.244 113 N HA -0.086 4.654 4.740 0.000 0.000 0.183 113 N C 1.539 177.027 175.510 -0.038 0.000 1.016 113 N CA 1.115 53.908 53.050 -0.428 0.000 0.866 113 N CB -0.287 38.094 38.487 -0.177 0.000 0.980 113 N HN 0.154 nan 8.380 nan 0.000 0.430 114 M N 0.094 119.677 119.600 -0.028 0.000 2.254 114 M HA -0.039 4.441 4.480 0.000 0.000 0.265 114 M C 1.889 178.343 176.300 0.258 0.000 1.066 114 M CA 0.907 56.294 55.300 0.145 0.000 1.123 114 M CB 0.015 32.725 32.600 0.183 0.000 1.388 114 M HN 0.089 nan 8.290 nan 0.000 0.425 115 L N -1.497 119.829 121.223 0.171 0.000 2.313 115 L HA -0.091 4.249 4.340 0.000 0.000 0.214 115 L C 2.284 179.342 176.870 0.314 0.000 1.119 115 L CA 0.333 55.299 54.840 0.209 0.000 0.809 115 L CB -0.558 41.553 42.059 0.087 0.000 0.933 115 L HN 0.159 nan 8.230 nan 0.000 0.449 116 F N 2.658 122.695 119.950 0.144 0.000 2.065 116 F HA -0.143 4.384 4.527 0.000 0.000 0.298 116 F C -0.268 175.645 175.800 0.188 0.000 1.112 116 F CA 1.659 59.789 58.000 0.217 0.000 1.212 116 F CB -1.474 37.720 39.000 0.324 0.000 0.975 116 F HN 0.046 nan 8.300 nan 0.000 0.476 117 P HA -0.234 nan 4.420 nan 0.000 0.218 117 P C 1.240 178.424 177.300 -0.194 0.000 1.146 117 P CA 1.891 64.947 63.100 -0.072 0.000 0.813 117 P CB -0.459 31.203 31.700 -0.063 0.000 0.778 118 Y N 0.608 120.884 120.300 -0.040 0.000 2.220 118 Y HA 0.042 4.592 4.550 0.000 0.000 0.291 118 Y C 2.940 178.792 175.900 -0.079 0.000 1.129 118 Y CA 1.188 59.261 58.100 -0.045 0.000 1.161 118 Y CB -1.439 37.007 38.460 -0.023 0.000 0.997 118 Y HN -0.054 nan 8.280 nan 0.000 0.522 119 A N 0.365 123.211 122.820 0.044 0.000 1.933 119 A HA -0.202 4.118 4.320 0.000 0.000 0.218 119 A C 2.295 179.790 177.584 -0.149 0.000 1.175 119 A CA 1.649 53.663 52.037 -0.039 0.000 0.628 119 A CB -0.709 18.273 19.000 -0.030 0.000 0.814 119 A HN 0.424 nan 8.150 nan 0.000 0.444 120 R N -0.245 120.061 120.500 -0.324 0.000 2.080 120 R HA -0.208 4.132 4.340 0.000 0.000 0.236 120 R C 2.234 178.448 176.300 -0.143 0.000 1.137 120 R CA 1.897 57.812 56.100 -0.307 0.000 0.943 120 R CB -0.361 29.735 30.300 -0.341 0.000 0.846 120 R HN 0.558 nan 8.270 nan 0.000 0.431 121 E N 0.743 120.868 120.200 -0.126 0.000 2.118 121 E HA -0.208 4.142 4.350 0.000 0.000 0.195 121 E C 1.979 178.545 176.600 -0.058 0.000 0.992 121 E CA 1.170 57.517 56.400 -0.088 0.000 0.804 121 E CB -0.136 29.504 29.700 -0.101 0.000 0.741 121 E HN 0.335 nan 8.360 nan 0.000 0.458 122 L N 0.559 121.760 121.223 -0.037 0.000 2.027 122 L HA -0.141 4.199 4.340 0.000 0.000 0.206 122 L C 2.484 179.338 176.870 -0.026 0.000 1.074 122 L CA 1.401 56.230 54.840 -0.018 0.000 0.745 122 L CB -0.803 41.264 42.059 0.014 0.000 0.898 122 L HN -0.045 nan 8.230 nan 0.000 0.433 123 V N -0.952 118.956 119.914 -0.009 0.000 2.287 123 V HA -0.299 3.821 4.120 0.000 0.000 0.248 123 V C 2.769 178.848 176.094 -0.024 0.000 1.053 123 V CA 1.896 64.209 62.300 0.023 0.000 1.027 123 V CB -0.937 30.926 31.823 0.068 0.000 0.646 123 V HN 0.624 nan 8.190 nan 0.000 0.447 124 S N -0.064 115.615 115.700 -0.036 0.000 2.353 124 S HA -0.281 4.189 4.470 0.000 0.000 0.222 124 S C 2.116 176.663 174.600 -0.088 0.000 1.035 124 S CA 2.077 60.248 58.200 -0.047 0.000 1.025 124 S CB -0.604 62.569 63.200 -0.046 0.000 0.902 124 S HN 0.683 nan 8.310 nan 0.000 0.440 125 N N 0.805 119.448 118.700 -0.095 0.000 2.043 125 N HA -0.096 4.644 4.740 0.000 0.000 0.193 125 N C 1.912 177.301 175.510 -0.202 0.000 1.037 125 N CA 1.684 54.662 53.050 -0.120 0.000 0.851 125 N CB -0.413 38.019 38.487 -0.092 0.000 1.027 125 N HN 0.427 nan 8.380 nan 0.000 0.422 126 L N 0.525 121.597 121.223 -0.252 0.000 2.046 126 L HA -0.136 4.204 4.340 0.000 0.000 0.208 126 L C 2.552 178.954 176.870 -0.780 0.000 1.077 126 L CA 0.716 55.244 54.840 -0.519 0.000 0.747 126 L CB -0.448 41.361 42.059 -0.418 0.000 0.896 126 L HN -0.018 nan 8.230 nan 0.000 0.432 127 V N 0.310 119.962 119.914 -0.437 0.000 2.343 127 V HA -0.306 3.814 4.120 0.000 0.000 0.247 127 V C 2.269 178.277 176.094 -0.144 0.000 1.051 127 V CA 2.170 64.289 62.300 -0.302 0.000 1.036 127 V CB -0.752 30.929 31.823 -0.237 0.000 0.654 127 V HN 0.548 nan 8.190 nan 0.000 0.451 128 N N 0.458 119.060 118.700 -0.163 0.000 2.166 128 N HA -0.188 4.552 4.740 0.000 0.000 0.186 128 N C 1.906 177.312 175.510 -0.172 0.000 1.019 128 N CA 1.435 54.407 53.050 -0.130 0.000 0.856 128 N CB -0.222 38.195 38.487 -0.117 0.000 0.993 128 N HN 0.390 nan 8.380 nan 0.000 0.426 129 R N -1.152 119.200 120.500 -0.246 0.000 2.241 129 R HA 0.026 4.366 4.340 0.000 0.000 0.224 129 R C 1.644 177.830 176.300 -0.191 0.000 1.101 129 R CA 1.094 57.053 56.100 -0.234 0.000 0.995 129 R CB -0.238 29.883 30.300 -0.297 0.000 0.870 129 R HN 0.262 nan 8.270 nan 0.000 0.463 130 G N 0.182 108.882 108.800 -0.168 0.000 3.042 130 G HA2 -0.077 3.883 3.960 0.000 0.000 0.212 130 G HA3 -0.077 3.883 3.960 0.000 0.000 0.212 130 G C 0.409 175.066 174.900 -0.404 0.000 1.166 130 G CA 0.508 45.570 45.100 -0.064 0.000 0.767 130 G HN 0.311 nan 8.290 nan 0.000 0.546 131 T N -2.422 111.954 114.554 -0.297 0.000 4.252 131 T HA -0.255 4.095 4.350 0.000 0.000 0.331 131 T C 0.187 174.626 174.700 -0.435 0.000 0.771 131 T CA 0.674 62.553 62.100 -0.368 0.000 1.939 131 T CB -2.989 65.601 68.868 -0.463 0.000 1.907 131 T HN 0.216 nan 8.240 nan 0.000 0.892 132 F N 1.896 121.850 119.950 0.006 0.000 2.378 132 F HA 0.613 5.140 4.527 0.000 0.000 0.325 132 F C -1.348 174.355 175.800 -0.162 0.000 1.097 132 F CA -2.556 55.416 58.000 -0.046 0.000 1.079 132 F CB 0.670 39.800 39.000 0.216 0.000 1.240 132 F HN -0.040 nan 8.300 nan 0.000 0.519 133 P HA 0.061 nan 4.420 nan 0.000 0.266 133 P C -0.804 176.542 177.300 0.078 0.000 1.195 133 P CA -0.292 62.764 63.100 -0.073 0.000 0.768 133 P CB 0.444 32.047 31.700 -0.163 0.000 0.838 134 A N 3.042 125.887 122.820 0.041 0.000 2.603 134 A HA 0.098 4.418 4.320 0.000 0.000 0.235 134 A C 0.031 177.682 177.584 0.111 0.000 1.035 134 A CA 0.329 52.400 52.037 0.056 0.000 0.755 134 A CB -0.686 18.327 19.000 0.021 0.000 0.954 134 A HN 0.593 nan 8.150 nan 0.000 0.511 135 L N 3.235 124.525 121.223 0.111 0.000 2.427 135 L HA 0.442 4.782 4.340 0.000 0.000 0.264 135 L C -1.167 175.753 176.870 0.083 0.000 0.989 135 L CA -0.388 54.539 54.840 0.145 0.000 0.865 135 L CB 1.177 43.383 42.059 0.245 0.000 1.209 135 L HN 0.608 nan 8.230 nan 0.000 0.430 136 N N 6.473 125.208 118.700 0.059 0.000 2.621 136 N HA 0.338 5.078 4.740 0.000 0.000 0.237 136 N C -0.641 174.883 175.510 0.024 0.000 0.997 136 N CA -0.434 52.631 53.050 0.025 0.000 0.918 136 N CB 1.685 40.182 38.487 0.016 0.000 1.122 136 N HN 0.619 nan 8.380 nan 0.000 0.510 137 L N 1.520 122.752 121.223 0.014 0.000 2.678 137 L HA -0.115 4.225 4.340 0.000 0.000 0.285 137 L C 1.028 177.932 176.870 0.056 0.000 1.233 137 L CA 0.418 55.261 54.840 0.005 0.000 0.920 137 L CB -0.291 41.774 42.059 0.010 0.000 1.176 137 L HN 0.422 nan 8.230 nan 0.000 0.495 138 S N 3.361 119.055 115.700 -0.010 0.000 2.585 138 S HA 0.336 4.806 4.470 0.000 0.000 0.273 138 S C -2.172 172.472 174.600 0.073 0.000 1.339 138 S CA -1.449 56.757 58.200 0.010 0.000 1.028 138 S CB 0.391 63.556 63.200 -0.058 0.000 0.906 138 S HN 0.407 nan 8.310 nan 0.000 0.528 139 P HA 0.197 nan 4.420 nan 0.000 0.265 139 P C -1.015 176.169 177.300 -0.194 0.000 1.187 139 P CA -0.160 62.960 63.100 0.032 0.000 0.766 139 P CB 0.342 32.061 31.700 0.032 0.000 0.820 140 V N 3.396 123.028 119.914 -0.469 0.000 2.581 140 V HA 0.294 4.414 4.120 0.000 0.000 0.303 140 V C 0.302 176.073 176.094 -0.538 0.000 1.041 140 V CA -0.686 61.226 62.300 -0.645 0.000 0.907 140 V CB 1.815 32.954 31.823 -1.140 0.000 0.994 140 V HN 0.544 nan 8.190 nan 0.000 0.442 141 N N 2.885 121.344 118.700 -0.402 0.000 2.437 141 N HA 0.257 4.997 4.740 0.000 0.000 0.243 141 N C 0.204 175.541 175.510 -0.288 0.000 1.041 141 N CA -0.101 52.820 53.050 -0.215 0.000 0.940 141 N CB 0.837 39.262 38.487 -0.103 0.000 1.133 141 N HN 0.549 nan 8.380 nan 0.000 0.506 142 F N 1.462 121.368 119.950 -0.072 0.000 2.416 142 F HA 0.027 4.554 4.527 0.000 0.000 0.296 142 F C 1.932 177.745 175.800 0.021 0.000 1.099 142 F CA 0.092 58.060 58.000 -0.054 0.000 1.427 142 F CB 0.238 39.175 39.000 -0.105 0.000 1.079 142 F HN 0.395 nan 8.300 nan 0.000 0.536 143 D N 0.607 121.126 120.400 0.198 0.000 2.149 143 D HA -0.233 4.407 4.640 0.000 0.000 0.194 143 D C 2.353 178.824 176.300 0.286 0.000 1.001 143 D CA 1.532 55.699 54.000 0.278 0.000 0.849 143 D CB -0.436 40.509 40.800 0.242 0.000 0.939 143 D HN 0.257 nan 8.370 nan 0.000 0.449 144 A N 0.527 123.429 122.820 0.137 0.000 1.933 144 A HA -0.129 4.191 4.320 0.000 0.000 0.218 144 A C 2.408 180.043 177.584 0.084 0.000 1.175 144 A CA 0.845 52.930 52.037 0.080 0.000 0.628 144 A CB -0.660 18.345 19.000 0.008 0.000 0.814 144 A HN 0.245 nan 8.150 nan 0.000 0.444 145 L N -1.702 119.582 121.223 0.102 0.000 2.141 145 L HA -0.129 4.211 4.340 0.000 0.000 0.209 145 L C 2.477 179.464 176.870 0.196 0.000 1.094 145 L CA 1.424 56.337 54.840 0.121 0.000 0.763 145 L CB -0.540 41.605 42.059 0.144 0.000 0.908 145 L HN 0.595 nan 8.230 nan 0.000 0.437 146 F N 0.425 120.435 119.950 0.099 0.000 2.186 146 F HA -0.147 4.380 4.527 0.000 0.000 0.299 146 F C 2.149 178.048 175.800 0.164 0.000 1.090 146 F CA 1.285 59.361 58.000 0.127 0.000 1.307 146 F CB -0.521 38.559 39.000 0.134 0.000 1.019 146 F HN -0.251 nan 8.300 nan 0.000 0.489 147 V N 0.894 120.691 119.914 -0.195 0.000 2.427 147 V HA -0.256 3.864 4.120 0.000 0.000 0.248 147 V C 2.279 178.262 176.094 -0.185 0.000 1.051 147 V CA 2.217 64.322 62.300 -0.324 0.000 1.048 147 V CB -0.684 31.072 31.823 -0.112 0.000 0.666 147 V HN 0.376 nan 8.190 nan 0.000 0.456 148 E N -0.904 119.263 120.200 -0.056 0.000 2.072 148 E HA -0.247 4.103 4.350 0.000 0.000 0.191 148 E C 2.118 178.711 176.600 -0.012 0.000 0.985 148 E CA 1.577 57.963 56.400 -0.022 0.000 0.801 148 E CB -0.262 29.453 29.700 0.025 0.000 0.750 148 E HN 0.716 nan 8.360 nan 0.000 0.452 149 Y N 1.484 121.732 120.300 -0.087 0.000 2.097 149 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 149 Y C 2.191 178.027 175.900 -0.106 0.000 1.152 149 Y CA 1.602 59.666 58.100 -0.060 0.000 1.136 149 Y CB -0.127 38.337 38.460 0.006 0.000 0.975 149 Y HN -0.040 nan 8.280 nan 0.000 0.498 150 M N 0.330 119.795 119.600 -0.225 0.000 2.115 150 M HA -0.299 4.181 4.480 0.000 0.000 0.258 150 M C 1.993 178.141 176.300 -0.253 0.000 1.071 150 M CA 2.109 57.233 55.300 -0.294 0.000 1.100 150 M CB -1.807 30.575 32.600 -0.364 0.000 1.292 150 M HN 0.383 nan 8.290 nan 0.000 0.415 151 N N -0.350 118.231 118.700 -0.198 0.000 2.137 151 N HA -0.195 4.545 4.740 0.000 0.000 0.190 151 N C 1.909 177.335 175.510 -0.139 0.000 1.017 151 N CA 2.112 55.077 53.050 -0.143 0.000 0.859 151 N CB -0.220 38.203 38.487 -0.108 0.000 1.002 151 N HN 0.483 nan 8.380 nan 0.000 0.428 152 R N 1.037 121.439 120.500 -0.163 0.000 2.236 152 R HA 0.034 4.374 4.340 0.000 0.000 0.208 152 R C 1.786 177.970 176.300 -0.193 0.000 1.036 152 R CA 1.177 57.188 56.100 -0.148 0.000 1.001 152 R CB -0.912 29.315 30.300 -0.121 0.000 0.896 152 R HN 0.407 nan 8.270 nan 0.000 0.464 153 Q N -0.368 119.262 119.800 -0.284 0.000 2.204 153 Q HA -0.047 4.293 4.340 0.000 0.000 0.198 153 Q C 1.693 177.594 176.000 -0.165 0.000 0.946 153 Q CA 0.634 56.270 55.803 -0.278 0.000 0.859 153 Q CB 0.391 28.874 28.738 -0.425 0.000 0.946 153 Q HN 0.617 nan 8.270 nan 0.000 0.474 154 Q N -0.531 119.181 119.800 -0.147 0.000 2.437 154 Q HA -0.067 4.273 4.340 0.000 0.000 0.210 154 Q C 1.489 177.441 176.000 -0.079 0.000 0.972 154 Q CA 1.060 56.804 55.803 -0.098 0.000 0.903 154 Q CB 0.190 28.875 28.738 -0.089 0.000 0.967 154 Q HN 0.392 nan 8.270 nan 0.000 0.486 155 A N 0.907 123.675 122.820 -0.088 0.000 1.924 155 A HA 0.009 4.329 4.320 0.000 0.000 0.211 155 A C 2.211 179.760 177.584 -0.059 0.000 1.198 155 A CA 1.241 53.238 52.037 -0.066 0.000 0.657 155 A CB -0.367 18.594 19.000 -0.066 0.000 0.852 155 A HN 0.389 nan 8.150 nan 0.000 0.454 156 E N -0.310 119.848 120.200 -0.070 0.000 2.051 156 E HA -0.144 4.206 4.350 0.000 0.000 0.189 156 E C 1.824 178.396 176.600 -0.046 0.000 0.979 156 E CA 1.648 58.015 56.400 -0.055 0.000 0.803 156 E CB -1.828 27.835 29.700 -0.061 0.000 0.761 156 E HN 0.870 nan 8.360 nan 0.000 0.451 157 N N 0.355 119.022 118.700 -0.054 0.000 2.519 157 N HA 0.328 5.068 4.740 0.000 0.000 0.186 157 N C 1.382 176.873 175.510 -0.032 0.000 1.062 157 N CA 1.109 54.135 53.050 -0.040 0.000 0.910 157 N CB -0.128 38.333 38.487 -0.044 0.000 0.958 157 N HN 0.835 nan 8.380 nan 0.000 0.445 158 A N -0.572 122.226 122.820 -0.036 0.000 3.158 158 A HA 0.640 4.960 4.320 0.000 0.000 0.319 158 A C 0.385 177.954 177.584 -0.025 0.000 1.204 158 A CA 0.446 52.466 52.037 -0.029 0.000 0.992 158 A CB -0.618 18.363 19.000 -0.032 0.000 1.110 158 A HN 0.818 nan 8.150 nan 0.000 0.519 159 E N 0.000 120.188 120.200 -0.020 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 159 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440