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 3dtd_1_J DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQEGKK VcFMHRQEVN DQNRVVVAMS VVLNADGVVS DATA SEQUENCE GNLTVPFGIL VSKPVRLQVD EGKAVIETGI RTcVPAGcIV PIVFDKNYVA DATA SEQUENCE ALRAGKHLKL AMTIAAPGEP PLNDLFVQLN GFSNALNRLI ALQKE 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.602 174.600 0.003 0.000 1.055 42 S CA 0.000 58.206 58.200 0.010 0.000 1.107 42 S CB 0.000 63.215 63.200 0.025 0.000 0.593 43 L N 3.442 124.663 121.223 -0.003 0.000 2.380 43 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 43 L C 0.632 177.493 176.870 -0.014 0.000 1.138 43 L CA 0.882 55.718 54.840 -0.007 0.000 0.832 43 L CB 1.125 43.179 42.059 -0.008 0.000 1.124 43 L HN 0.557 nan 8.230 nan 0.000 0.454 44 T N 4.585 119.133 114.554 -0.011 0.000 2.779 44 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 44 T C -0.079 174.597 174.700 -0.040 0.000 0.938 44 T CA -0.407 61.685 62.100 -0.014 0.000 1.119 44 T CB 0.058 68.931 68.868 0.008 0.000 0.891 44 T HN 0.502 nan 8.240 nan 0.000 0.526 45 E N 1.955 122.130 120.200 -0.041 0.000 2.242 45 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 45 E C -0.441 176.078 176.600 -0.135 0.000 1.002 45 E CA -0.731 55.616 56.400 -0.087 0.000 0.841 45 E CB 1.198 30.917 29.700 0.031 0.000 1.109 45 E HN 0.428 nan 8.360 nan 0.000 0.394 46 T N 2.239 116.603 114.554 -0.318 0.000 2.812 46 T HA 0.373 4.723 4.350 -0.000 0.000 0.282 46 T C -1.224 173.176 174.700 -0.499 0.000 0.990 46 T CA -0.607 61.339 62.100 -0.256 0.000 0.960 46 T CB 0.276 69.046 68.868 -0.163 0.000 0.948 46 T HN 0.291 nan 8.240 nan 0.000 0.438 47 Y N 1.997 122.317 120.300 0.033 0.000 2.526 47 Y HA 0.508 5.058 4.550 -0.000 0.000 0.328 47 Y C 1.185 177.149 175.900 0.106 0.000 0.995 47 Y CA -0.189 57.941 58.100 0.049 0.000 1.304 47 Y CB 1.217 39.691 38.460 0.023 0.000 1.096 47 Y HN 1.021 nan 8.280 nan 0.000 0.499 48 G N 1.711 110.610 108.800 0.166 0.000 2.620 48 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.315 48 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.315 48 G C 0.751 175.733 174.900 0.137 0.000 1.179 48 G CA 0.825 46.019 45.100 0.156 0.000 0.971 48 G HN 0.563 nan 8.290 nan 0.000 0.544 49 L N -0.543 120.802 121.223 0.203 0.000 2.585 49 L HA 0.352 4.691 4.340 -0.000 0.000 0.226 49 L C 0.770 177.631 176.870 -0.014 0.000 1.113 49 L CA -0.308 54.583 54.840 0.086 0.000 0.876 49 L CB 0.121 42.224 42.059 0.073 0.000 1.072 49 L HN 0.334 nan 8.230 nan 0.000 0.468 50 W N 0.025 121.345 121.300 0.033 0.000 2.449 50 W HA 0.380 5.040 4.660 -0.000 0.000 0.331 50 W C 0.347 176.822 176.519 -0.073 0.000 1.119 50 W CA -0.052 57.288 57.345 -0.009 0.000 1.240 50 W CB 1.322 30.792 29.460 0.017 0.000 1.251 50 W HN -0.249 nan 8.180 nan 0.000 0.576 51 S N 2.633 118.296 115.700 -0.061 0.000 2.568 51 S HA 0.701 5.171 4.470 -0.000 0.000 0.302 51 S C -0.902 173.546 174.600 -0.253 0.000 1.082 51 S CA -0.739 57.303 58.200 -0.263 0.000 1.009 51 S CB 1.195 64.046 63.200 -0.583 0.000 1.069 51 S HN 0.245 nan 8.310 nan 0.000 0.500 52 I N 2.514 123.029 120.570 -0.093 0.000 2.466 52 I HA 0.403 4.572 4.170 -0.000 0.000 0.289 52 I C -0.962 175.082 176.117 -0.122 0.000 1.026 52 I CA -0.528 60.737 61.300 -0.059 0.000 1.078 52 I CB 1.913 39.938 38.000 0.042 0.000 1.249 52 I HN 0.545 nan 8.210 nan 0.000 0.429 53 N N 4.463 122.936 118.700 -0.378 0.000 2.238 53 N HA 0.628 5.368 4.740 -0.000 0.000 0.302 53 N C -1.501 173.679 175.510 -0.550 0.000 1.072 53 N CA -0.400 52.371 53.050 -0.464 0.000 0.792 53 N CB 2.103 40.286 38.487 -0.507 0.000 1.425 53 N HN 0.423 nan 8.380 nan 0.000 0.478 54 c N 0.884 119.364 118.600 -0.200 0.000 2.493 54 c HA 0.974 5.544 4.570 -0.000 0.000 0.326 54 c C 0.707 174.827 174.090 0.049 0.000 1.200 54 c CA -0.552 55.747 56.329 -0.050 0.000 1.739 54 c CB 0.692 43.192 42.510 -0.016 0.000 2.300 54 c HN 0.825 nan 8.230 nan 0.000 0.500 55 G N 1.270 110.144 108.800 0.122 0.000 2.684 55 G HA2 0.678 4.637 3.960 -0.000 0.000 0.290 55 G HA3 0.678 4.637 3.960 -0.000 0.000 0.290 55 G C -1.526 173.428 174.900 0.090 0.000 1.425 55 G CA -0.441 44.729 45.100 0.117 0.000 0.822 55 G HN 0.507 nan 8.290 nan 0.000 0.482 56 I N 0.583 121.192 120.570 0.065 0.000 2.331 56 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 56 I C -0.046 176.096 176.117 0.041 0.000 0.998 56 I CA -0.347 60.981 61.300 0.047 0.000 1.267 56 I CB 1.024 39.044 38.000 0.033 0.000 1.386 56 I HN 0.598 nan 8.210 nan 0.000 0.476 57 Q N 5.541 125.363 119.800 0.037 0.000 2.275 57 Q HA 0.268 4.608 4.340 -0.000 0.000 0.258 57 Q C -0.895 175.116 176.000 0.019 0.000 0.960 57 Q CA -0.355 55.463 55.803 0.025 0.000 0.801 57 Q CB 1.164 29.919 28.738 0.028 0.000 1.302 57 Q HN 0.635 nan 8.270 nan 0.000 0.433 58 E N 2.497 122.704 120.200 0.012 0.000 2.246 58 E HA -0.204 4.146 4.350 -0.000 0.000 0.211 58 E C 0.121 176.728 176.600 0.012 0.000 1.278 58 E CA 0.438 56.843 56.400 0.009 0.000 0.694 58 E CB -1.282 28.423 29.700 0.007 0.000 1.166 58 E HN 1.060 nan 8.360 nan 0.000 0.370 59 G N 1.412 110.219 108.800 0.013 0.000 2.258 59 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.277 59 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.277 59 G C 0.254 175.163 174.900 0.016 0.000 0.764 59 G CA 1.212 46.321 45.100 0.014 0.000 0.931 59 G HN 0.137 nan 8.290 nan 0.000 0.465 60 K N -0.519 119.892 120.400 0.019 0.000 2.221 60 K HA 0.352 4.672 4.320 -0.000 0.000 0.243 60 K C 0.170 176.788 176.600 0.030 0.000 0.968 60 K CA -0.981 55.319 56.287 0.022 0.000 0.846 60 K CB 1.502 34.014 32.500 0.021 0.000 1.141 60 K HN 0.195 nan 8.250 nan 0.000 0.434 61 K N 2.122 122.541 120.400 0.031 0.000 2.310 61 K HA 0.141 4.461 4.320 -0.000 0.000 0.290 61 K C -0.864 175.766 176.600 0.051 0.000 1.077 61 K CA -0.290 56.021 56.287 0.039 0.000 0.922 61 K CB 0.773 33.291 32.500 0.030 0.000 1.057 61 K HN 0.228 nan 8.250 nan 0.000 0.479 62 V N 6.197 126.156 119.914 0.076 0.000 2.398 62 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 62 V C -1.040 175.146 176.094 0.152 0.000 1.026 62 V CA -0.607 61.756 62.300 0.105 0.000 0.868 62 V CB 1.036 32.923 31.823 0.107 0.000 0.982 62 V HN 0.948 nan 8.190 nan 0.000 0.443 63 c N 7.781 126.459 118.600 0.129 0.000 2.351 63 c HA 0.748 5.318 4.570 -0.000 0.000 0.326 63 c C -0.295 173.903 174.090 0.180 0.000 1.272 63 c CA -0.968 55.416 56.329 0.091 0.000 1.650 63 c CB 0.202 42.723 42.510 0.018 0.000 2.257 63 c HN 0.833 nan 8.230 nan 0.000 0.505 64 F N 1.087 121.093 119.950 0.093 0.000 2.561 64 F HA 0.807 5.334 4.527 -0.000 0.000 0.321 64 F C -0.568 175.365 175.800 0.222 0.000 1.065 64 F CA -1.448 56.630 58.000 0.131 0.000 0.934 64 F CB 1.164 40.231 39.000 0.113 0.000 1.215 64 F HN 0.423 nan 8.300 nan 0.000 0.471 65 M N 3.774 123.611 119.600 0.394 0.000 2.227 65 M HA 0.444 4.924 4.480 -0.000 0.000 0.335 65 M C -1.554 175.126 176.300 0.634 0.000 1.053 65 M CA -0.378 55.126 55.300 0.340 0.000 0.973 65 M CB 1.174 33.849 32.600 0.125 0.000 1.623 65 M HN 1.050 nan 8.290 nan 0.000 0.434 66 H N 1.608 120.965 119.070 0.480 0.000 3.012 66 H HA 0.849 5.405 4.556 -0.000 0.000 0.367 66 H C -1.567 173.670 175.328 -0.153 0.000 1.211 66 H CA -1.211 55.007 56.048 0.282 0.000 1.139 66 H CB 1.456 31.393 29.762 0.292 0.000 1.838 66 H HN 0.631 nan 8.280 nan 0.000 0.550 67 R N 1.455 121.724 120.500 -0.385 0.000 2.535 67 R HA 0.353 4.693 4.340 -0.000 0.000 0.274 67 R C -1.751 174.368 176.300 -0.302 0.000 1.090 67 R CA -0.427 55.267 56.100 -0.677 0.000 0.930 67 R CB 2.001 31.317 30.300 -1.641 0.000 1.223 67 R HN 0.847 nan 8.270 nan 0.000 0.441 68 Q N 2.252 121.931 119.800 -0.201 0.000 2.309 68 Q HA 0.407 4.746 4.340 -0.000 0.000 0.264 68 Q C -0.827 175.087 176.000 -0.142 0.000 1.008 68 Q CA -1.118 54.609 55.803 -0.126 0.000 0.853 68 Q CB 2.390 31.091 28.738 -0.061 0.000 1.314 68 Q HN 0.475 nan 8.270 nan 0.000 0.448 69 E N 1.733 121.850 120.200 -0.138 0.000 2.183 69 E HA 0.412 4.762 4.350 -0.000 0.000 0.271 69 E C -0.653 175.871 176.600 -0.127 0.000 0.919 69 E CA -0.536 55.778 56.400 -0.144 0.000 0.781 69 E CB 2.080 31.651 29.700 -0.215 0.000 1.140 69 E HN 0.444 nan 8.360 nan 0.000 0.402 70 V N -0.071 119.784 119.914 -0.099 0.000 3.019 70 V HA 0.581 4.701 4.120 -0.000 0.000 0.317 70 V C 0.048 176.097 176.094 -0.073 0.000 1.094 70 V CA -1.059 61.196 62.300 -0.076 0.000 1.000 70 V CB 1.723 33.518 31.823 -0.048 0.000 1.060 70 V HN 0.685 nan 8.190 nan 0.000 0.443 71 N N 0.888 119.553 118.700 -0.057 0.000 2.514 71 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 71 N C 0.462 175.961 175.510 -0.019 0.000 1.292 71 N CA 0.097 53.122 53.050 -0.041 0.000 0.963 71 N CB -0.193 38.271 38.487 -0.039 0.000 1.124 71 N HN 0.795 nan 8.380 nan 0.000 0.580 72 D N -2.057 118.338 120.400 -0.007 0.000 2.312 72 D HA -0.118 4.521 4.640 -0.000 0.000 0.211 72 D C 0.841 177.140 176.300 -0.001 0.000 0.964 72 D CA 0.996 54.997 54.000 0.001 0.000 0.877 72 D CB -0.240 40.564 40.800 0.008 0.000 0.924 72 D HN 0.374 nan 8.370 nan 0.000 0.515 73 Q N -0.176 119.620 119.800 -0.005 0.000 2.403 73 Q HA 0.077 4.417 4.340 -0.000 0.000 0.203 73 Q C 0.156 176.152 176.000 -0.007 0.000 0.932 73 Q CA 0.093 55.894 55.803 -0.004 0.000 0.945 73 Q CB -0.208 28.528 28.738 -0.003 0.000 1.045 73 Q HN 0.315 nan 8.270 nan 0.000 0.511 74 N N 0.952 119.646 118.700 -0.011 0.000 2.782 74 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 74 N C -0.811 174.689 175.510 -0.017 0.000 1.101 74 N CA 0.893 53.935 53.050 -0.013 0.000 0.764 74 N CB -0.578 37.904 38.487 -0.008 0.000 1.122 74 N HN 0.446 nan 8.380 nan 0.000 0.561 75 R N -1.537 118.951 120.500 -0.021 0.000 2.532 75 R HA 0.676 5.016 4.340 -0.000 0.000 0.295 75 R C -0.412 175.863 176.300 -0.041 0.000 0.968 75 R CA -0.883 55.203 56.100 -0.024 0.000 0.916 75 R CB 1.193 31.484 30.300 -0.015 0.000 1.124 75 R HN -0.078 nan 8.270 nan 0.000 0.463 76 V N 4.020 123.906 119.914 -0.046 0.000 2.529 76 V HA -0.026 4.094 4.120 -0.000 0.000 0.292 76 V C 0.918 176.962 176.094 -0.084 0.000 1.028 76 V CA -0.008 62.252 62.300 -0.066 0.000 1.074 76 V CB 1.104 32.890 31.823 -0.062 0.000 0.958 76 V HN 0.796 nan 8.190 nan 0.000 0.481 77 V N 4.934 124.785 119.914 -0.104 0.000 2.908 77 V HA 0.216 4.336 4.120 -0.000 0.000 0.240 77 V C 0.448 176.462 176.094 -0.133 0.000 1.117 77 V CA 0.721 62.951 62.300 -0.118 0.000 1.133 77 V CB 1.206 32.952 31.823 -0.128 0.000 0.857 77 V HN 0.571 nan 8.190 nan 0.000 0.478 78 V N -0.293 119.538 119.914 -0.138 0.000 2.841 78 V HA 0.912 5.032 4.120 -0.000 0.000 0.310 78 V C -1.359 174.673 176.094 -0.103 0.000 1.090 78 V CA 0.069 62.295 62.300 -0.123 0.000 0.930 78 V CB 1.797 33.540 31.823 -0.133 0.000 1.014 78 V HN 0.349 nan 8.190 nan 0.000 0.425 79 A N 6.629 129.406 122.820 -0.072 0.000 2.498 79 A HA 0.958 5.278 4.320 -0.000 0.000 0.298 79 A C -1.050 176.537 177.584 0.005 0.000 1.075 79 A CA -0.647 51.361 52.037 -0.049 0.000 0.714 79 A CB 2.068 21.041 19.000 -0.044 0.000 1.299 79 A HN 1.388 nan 8.150 nan 0.000 0.407 80 M N 1.620 121.242 119.600 0.036 0.000 2.326 80 M HA 0.624 5.104 4.480 -0.000 0.000 0.292 80 M C -1.230 175.216 176.300 0.244 0.000 1.081 80 M CA -0.098 55.299 55.300 0.163 0.000 0.919 80 M CB 1.977 34.748 32.600 0.286 0.000 1.634 80 M HN 0.702 nan 8.290 nan 0.000 0.451 81 S N 3.252 119.105 115.700 0.255 0.000 2.521 81 S HA 0.888 5.358 4.470 -0.000 0.000 0.295 81 S C -1.793 172.986 174.600 0.298 0.000 1.098 81 S CA -0.535 57.850 58.200 0.309 0.000 0.999 81 S CB 1.848 65.125 63.200 0.128 0.000 1.034 81 S HN 0.625 nan 8.310 nan 0.000 0.483 82 V N 4.692 124.826 119.914 0.368 0.000 2.808 82 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 82 V C -0.626 175.611 176.094 0.239 0.000 1.099 82 V CA -0.581 61.895 62.300 0.293 0.000 0.920 82 V CB 2.159 34.200 31.823 0.364 0.000 1.014 82 V HN 0.841 nan 8.190 nan 0.000 0.425 83 V N 3.460 123.473 119.914 0.165 0.000 2.815 83 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 83 V C -0.558 175.590 176.094 0.089 0.000 1.064 83 V CA -0.927 61.452 62.300 0.132 0.000 0.952 83 V CB 2.067 33.958 31.823 0.113 0.000 1.020 83 V HN 0.725 nan 8.190 nan 0.000 0.439 84 L N 3.689 124.948 121.223 0.061 0.000 2.265 84 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 84 L C 0.076 176.969 176.870 0.038 0.000 1.058 84 L CA -0.175 54.689 54.840 0.041 0.000 0.809 84 L CB 0.878 42.943 42.059 0.010 0.000 1.179 84 L HN 0.859 nan 8.230 nan 0.000 0.429 85 N N 2.935 121.657 118.700 0.037 0.000 2.424 85 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 85 N C 0.771 176.294 175.510 0.022 0.000 1.250 85 N CA 0.221 53.288 53.050 0.028 0.000 0.946 85 N CB 1.588 40.089 38.487 0.023 0.000 1.175 85 N HN 0.727 nan 8.380 nan 0.000 0.477 86 A N 0.697 123.527 122.820 0.017 0.000 2.019 86 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 86 A C 1.263 178.855 177.584 0.013 0.000 1.164 86 A CA 1.506 53.551 52.037 0.014 0.000 0.644 86 A CB -0.319 18.688 19.000 0.012 0.000 0.805 86 A HN 0.810 nan 8.150 nan 0.000 0.449 87 D N -1.853 118.556 120.400 0.014 0.000 2.328 87 D HA 0.216 4.856 4.640 -0.000 0.000 0.226 87 D C 1.104 177.415 176.300 0.019 0.000 1.066 87 D CA 0.865 54.873 54.000 0.014 0.000 0.861 87 D CB -0.426 40.382 40.800 0.013 0.000 0.912 87 D HN 0.734 nan 8.370 nan 0.000 0.521 88 G N 0.134 108.947 108.800 0.021 0.000 2.141 88 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 88 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 88 G C 0.049 174.974 174.900 0.041 0.000 0.982 88 G CA 0.208 45.324 45.100 0.026 0.000 0.662 88 G HN 0.453 nan 8.290 nan 0.000 0.527 89 V N 0.316 120.257 119.914 0.044 0.000 2.617 89 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 89 V C 0.453 176.595 176.094 0.080 0.000 1.048 89 V CA -0.556 61.781 62.300 0.062 0.000 0.964 89 V CB 1.911 33.759 31.823 0.043 0.000 1.004 89 V HN 0.359 nan 8.190 nan 0.000 0.466 90 V N 6.421 126.415 119.914 0.134 0.000 2.347 90 V HA 0.632 4.752 4.120 -0.000 0.000 0.280 90 V C 0.084 176.262 176.094 0.140 0.000 1.021 90 V CA 0.080 62.493 62.300 0.189 0.000 0.847 90 V CB 1.313 33.326 31.823 0.318 0.000 0.990 90 V HN 1.061 nan 8.190 nan 0.000 0.444 91 S N 3.512 119.253 115.700 0.068 0.000 2.661 91 S HA 1.040 5.510 4.470 -0.000 0.000 0.285 91 S C -0.203 174.400 174.600 0.006 0.000 1.138 91 S CA 0.017 58.189 58.200 -0.046 0.000 0.855 91 S CB 2.594 65.757 63.200 -0.061 0.000 1.136 91 S HN 1.382 nan 8.310 nan 0.000 0.484 92 G N 0.820 109.590 108.800 -0.050 0.000 2.512 92 G HA2 0.313 4.272 3.960 -0.000 0.000 0.181 92 G HA3 0.313 4.272 3.960 -0.000 0.000 0.181 92 G C -2.233 172.651 174.900 -0.026 0.000 1.173 92 G CA -0.716 44.386 45.100 0.004 0.000 0.988 92 G HN 0.781 nan 8.290 nan 0.000 0.485 93 N N -0.259 118.452 118.700 0.019 0.000 2.235 93 N HA 0.595 5.334 4.740 -0.000 0.000 0.293 93 N C -1.657 173.881 175.510 0.046 0.000 1.083 93 N CA -0.412 52.639 53.050 0.001 0.000 0.801 93 N CB 2.650 41.121 38.487 -0.027 0.000 1.559 93 N HN 0.571 nan 8.380 nan 0.000 0.472 94 L N 1.247 122.486 121.223 0.028 0.000 2.307 94 L HA 0.528 4.867 4.340 -0.000 0.000 0.284 94 L C -0.385 176.481 176.870 -0.007 0.000 1.023 94 L CA -0.001 54.865 54.840 0.042 0.000 0.810 94 L CB 1.352 43.447 42.059 0.061 0.000 1.231 94 L HN 0.446 nan 8.230 nan 0.000 0.423 95 T N 5.322 119.862 114.554 -0.024 0.000 2.743 95 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 95 T C -0.180 174.466 174.700 -0.091 0.000 0.972 95 T CA -0.381 61.676 62.100 -0.072 0.000 0.967 95 T CB 0.930 69.745 68.868 -0.089 0.000 0.926 95 T HN 0.566 nan 8.240 nan 0.000 0.459 96 V N 2.067 121.916 119.914 -0.109 0.000 3.096 96 V HA 0.805 4.925 4.120 -0.000 0.000 0.319 96 V C -2.806 173.178 176.094 -0.185 0.000 1.103 96 V CA -3.163 59.070 62.300 -0.111 0.000 1.016 96 V CB 1.110 32.895 31.823 -0.063 0.000 1.090 96 V HN 0.459 nan 8.190 nan 0.000 0.449 97 P HA 0.298 nan 4.420 nan 0.000 0.273 97 P C -0.703 176.496 177.300 -0.169 0.000 1.250 97 P CA -0.193 62.788 63.100 -0.197 0.000 0.793 97 P CB 0.135 31.786 31.700 -0.082 0.000 1.011 98 F N -0.249 119.691 119.950 -0.015 0.000 2.490 98 F HA 0.378 4.905 4.527 -0.000 0.000 0.336 98 F C 1.993 177.787 175.800 -0.010 0.000 1.178 98 F CA 1.290 59.283 58.000 -0.012 0.000 1.301 98 F CB -0.811 38.181 39.000 -0.012 0.000 1.175 98 F HN 0.642 nan 8.300 nan 0.000 0.593 99 G N 1.194 110.124 108.800 0.217 0.000 2.141 99 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 99 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 99 G C -0.233 174.709 174.900 0.070 0.000 0.982 99 G CA -0.459 44.706 45.100 0.108 0.000 0.662 99 G HN 0.354 nan 8.290 nan 0.000 0.527 100 I N 0.974 121.586 120.570 0.070 0.000 2.365 100 I HA 0.364 4.533 4.170 -0.000 0.000 0.291 100 I C 0.792 176.931 176.117 0.037 0.000 1.004 100 I CA -1.604 59.721 61.300 0.041 0.000 1.311 100 I CB 1.178 39.194 38.000 0.026 0.000 1.401 100 I HN 0.090 nan 8.210 nan 0.000 0.491 101 L N 7.786 129.026 121.223 0.028 0.000 2.638 101 L HA 0.031 4.371 4.340 -0.000 0.000 0.273 101 L C 0.999 177.881 176.870 0.020 0.000 1.147 101 L CA 0.785 55.639 54.840 0.023 0.000 0.941 101 L CB 0.620 42.690 42.059 0.018 0.000 1.251 101 L HN 0.481 nan 8.230 nan 0.000 0.479 102 V N 3.459 123.386 119.914 0.021 0.000 2.667 102 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 102 V C 2.107 178.207 176.094 0.011 0.000 1.065 102 V CA 1.804 64.115 62.300 0.017 0.000 1.083 102 V CB -0.119 31.717 31.823 0.020 0.000 0.692 102 V HN 1.069 nan 8.190 nan 0.000 0.468 103 S N -1.381 114.325 115.700 0.011 0.000 2.461 103 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 103 S C 0.900 175.505 174.600 0.008 0.000 1.005 103 S CA 0.281 58.486 58.200 0.008 0.000 0.942 103 S CB -0.076 63.129 63.200 0.008 0.000 0.776 103 S HN 0.545 nan 8.310 nan 0.000 0.514 104 K N 2.289 122.696 120.400 0.010 0.000 2.110 104 K HA 0.495 4.815 4.320 -0.000 0.000 0.263 104 K C -2.871 173.736 176.600 0.011 0.000 0.975 104 K CA -2.328 53.965 56.287 0.011 0.000 0.895 104 K CB 0.896 33.404 32.500 0.014 0.000 1.060 104 K HN 0.127 nan 8.250 nan 0.000 0.448 105 P HA 0.109 nan 4.420 nan 0.000 0.274 105 P C -0.857 176.452 177.300 0.016 0.000 1.246 105 P CA -0.581 62.525 63.100 0.011 0.000 0.795 105 P CB 0.582 32.289 31.700 0.012 0.000 1.006 106 V N 2.253 122.176 119.914 0.015 0.000 2.350 106 V HA 0.335 4.455 4.120 -0.000 0.000 0.276 106 V C 0.642 176.756 176.094 0.033 0.000 1.028 106 V CA -0.438 61.875 62.300 0.023 0.000 0.860 106 V CB 0.578 32.411 31.823 0.017 0.000 0.990 106 V HN 0.427 nan 8.190 nan 0.000 0.453 107 R N 3.963 124.492 120.500 0.047 0.000 2.312 107 R HA 0.643 4.982 4.340 -0.000 0.000 0.311 107 R C -1.462 174.894 176.300 0.094 0.000 1.004 107 R CA -0.700 55.438 56.100 0.064 0.000 0.902 107 R CB 1.099 31.436 30.300 0.062 0.000 1.073 107 R HN 0.540 nan 8.270 nan 0.000 0.457 108 L N 3.380 124.677 121.223 0.123 0.000 2.313 108 L HA 0.401 4.741 4.340 -0.000 0.000 0.283 108 L C -0.467 176.557 176.870 0.257 0.000 1.013 108 L CA 0.027 54.981 54.840 0.190 0.000 0.816 108 L CB 1.755 43.942 42.059 0.212 0.000 1.236 108 L HN 0.557 nan 8.230 nan 0.000 0.419 109 Q N 2.532 122.463 119.800 0.217 0.000 2.285 109 Q HA 0.490 4.830 4.340 -0.000 0.000 0.269 109 Q C -1.598 174.451 176.000 0.081 0.000 1.030 109 Q CA -0.722 55.176 55.803 0.157 0.000 0.788 109 Q CB 2.409 31.207 28.738 0.099 0.000 1.266 109 Q HN 0.408 nan 8.270 nan 0.000 0.438 110 V N 5.554 125.440 119.914 -0.047 0.000 2.397 110 V HA 0.065 4.185 4.120 -0.000 0.000 0.262 110 V C 0.569 176.612 176.094 -0.084 0.000 1.047 110 V CA 0.243 62.469 62.300 -0.123 0.000 1.003 110 V CB 0.062 31.693 31.823 -0.319 0.000 1.037 110 V HN 0.982 nan 8.190 nan 0.000 0.480 111 D N 4.308 124.688 120.400 -0.033 0.000 3.927 111 D HA -0.273 4.367 4.640 -0.000 0.000 0.142 111 D C 0.856 177.136 176.300 -0.033 0.000 0.830 111 D CA 1.937 55.912 54.000 -0.043 0.000 1.091 111 D CB -0.125 40.627 40.800 -0.080 0.000 0.495 111 D HN 0.722 nan 8.370 nan 0.000 0.489 112 E N 0.983 121.154 120.200 -0.048 0.000 2.603 112 E HA 0.375 4.725 4.350 -0.000 0.000 0.211 112 E C 0.608 177.185 176.600 -0.038 0.000 0.995 112 E CA 0.425 56.804 56.400 -0.035 0.000 0.990 112 E CB 0.839 30.517 29.700 -0.037 0.000 1.036 112 E HN 0.391 nan 8.360 nan 0.000 0.475 113 G N 0.220 108.985 108.800 -0.057 0.000 2.553 113 G HA2 0.055 4.015 3.960 -0.000 0.000 0.278 113 G HA3 0.055 4.015 3.960 -0.000 0.000 0.278 113 G C 0.366 175.237 174.900 -0.050 0.000 1.349 113 G CA -0.458 44.603 45.100 -0.065 0.000 1.037 113 G HN 0.033 nan 8.290 nan 0.000 0.508 114 K N -0.078 120.291 120.400 -0.051 0.000 2.446 114 K HA 0.296 4.616 4.320 -0.000 0.000 0.203 114 K C 0.726 177.314 176.600 -0.021 0.000 1.027 114 K CA -0.152 56.121 56.287 -0.023 0.000 1.166 114 K CB 0.579 33.070 32.500 -0.015 0.000 0.869 114 K HN 0.375 nan 8.250 nan 0.000 0.504 115 A N 1.689 124.457 122.820 -0.086 0.000 2.671 115 A HA 0.287 4.607 4.320 -0.000 0.000 0.306 115 A C -0.333 177.301 177.584 0.083 0.000 1.473 115 A CA -0.219 51.735 52.037 -0.139 0.000 1.155 115 A CB 0.013 18.662 19.000 -0.586 0.000 1.123 115 A HN 0.004 nan 8.150 nan 0.000 0.545 116 V N 4.588 124.648 119.914 0.245 0.000 2.444 116 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 116 V C -0.186 176.069 176.094 0.269 0.000 1.022 116 V CA -0.293 62.161 62.300 0.258 0.000 0.850 116 V CB 1.566 33.466 31.823 0.128 0.000 0.992 116 V HN 0.752 nan 8.190 nan 0.000 0.426 117 I N 3.691 124.395 120.570 0.224 0.000 2.474 117 I HA 0.488 4.657 4.170 -0.000 0.000 0.294 117 I C -0.155 175.988 176.117 0.044 0.000 1.005 117 I CA -0.408 60.923 61.300 0.051 0.000 1.113 117 I CB 2.151 40.061 38.000 -0.150 0.000 1.289 117 I HN 0.622 nan 8.210 nan 0.000 0.436 118 E N 4.028 124.239 120.200 0.018 0.000 2.165 118 E HA 0.476 4.826 4.350 -0.000 0.000 0.266 118 E C -1.022 175.572 176.600 -0.010 0.000 0.889 118 E CA -0.239 56.169 56.400 0.014 0.000 0.756 118 E CB 1.999 31.712 29.700 0.022 0.000 1.131 118 E HN 0.578 nan 8.360 nan 0.000 0.411 119 T N 1.399 115.945 114.554 -0.013 0.000 2.696 119 T HA 0.832 5.182 4.350 -0.000 0.000 0.291 119 T C -0.753 173.938 174.700 -0.016 0.000 1.095 119 T CA -0.282 61.800 62.100 -0.029 0.000 1.026 119 T CB 1.619 70.451 68.868 -0.060 0.000 1.390 119 T HN 0.493 nan 8.240 nan 0.000 0.513 120 G N 0.314 109.102 108.800 -0.021 0.000 2.694 120 G HA2 0.654 4.614 3.960 -0.000 0.000 0.290 120 G HA3 0.654 4.614 3.960 -0.000 0.000 0.290 120 G C -1.072 173.819 174.900 -0.016 0.000 1.386 120 G CA -0.911 44.182 45.100 -0.012 0.000 0.872 120 G HN 0.875 nan 8.290 nan 0.000 0.475 121 I N 0.785 121.350 120.570 -0.008 0.000 2.618 121 I HA 0.120 4.290 4.170 -0.000 0.000 0.284 121 I C 1.784 177.896 176.117 -0.009 0.000 1.146 121 I CA -0.052 61.243 61.300 -0.008 0.000 1.425 121 I CB 1.434 39.435 38.000 0.002 0.000 1.383 121 I HN 0.703 nan 8.210 nan 0.000 0.562 122 R N 3.600 124.092 120.500 -0.014 0.000 2.128 122 R HA 0.098 4.438 4.340 -0.000 0.000 0.211 122 R C 0.513 176.810 176.300 -0.005 0.000 1.067 122 R CA 0.846 56.938 56.100 -0.013 0.000 1.010 122 R CB 0.528 30.815 30.300 -0.022 0.000 0.922 122 R HN 0.745 nan 8.270 nan 0.000 0.457 123 T N -1.436 113.117 114.554 -0.001 0.000 2.749 123 T HA 0.435 4.785 4.350 -0.000 0.000 0.310 123 T C -1.850 172.863 174.700 0.023 0.000 1.496 123 T CA -0.776 61.330 62.100 0.011 0.000 1.006 123 T CB 1.252 70.123 68.868 0.005 0.000 1.457 123 T HN 0.221 nan 8.240 nan 0.000 0.497 124 c N 2.396 121.028 118.600 0.052 0.000 2.561 124 c HA 0.950 5.520 4.570 -0.000 0.000 0.319 124 c C 0.185 174.341 174.090 0.110 0.000 1.198 124 c CA -0.722 55.664 56.329 0.095 0.000 1.665 124 c CB 0.588 43.216 42.510 0.196 0.000 2.258 124 c HN 0.853 nan 8.230 nan 0.000 0.493 125 V N -0.265 119.718 119.914 0.116 0.000 3.155 125 V HA 0.644 4.763 4.120 -0.000 0.000 0.313 125 V C -2.430 173.789 176.094 0.209 0.000 1.162 125 V CA -1.916 60.448 62.300 0.106 0.000 1.048 125 V CB 0.797 32.641 31.823 0.035 0.000 1.092 125 V HN 0.536 nan 8.190 nan 0.000 0.447 126 P HA -0.083 nan 4.420 nan 0.000 0.218 126 P C 1.344 178.779 177.300 0.225 0.000 1.146 126 P CA 2.226 65.470 63.100 0.240 0.000 0.813 126 P CB 0.016 31.782 31.700 0.110 0.000 0.778 127 A N -1.514 121.339 122.820 0.055 0.000 2.119 127 A HA 0.421 4.740 4.320 -0.000 0.000 0.216 127 A C 1.229 178.655 177.584 -0.262 0.000 1.152 127 A CA 1.331 53.331 52.037 -0.062 0.000 0.708 127 A CB -0.744 18.220 19.000 -0.061 0.000 0.805 127 A HN 0.360 nan 8.150 nan 0.000 0.460 128 G N -2.640 105.918 108.800 -0.404 0.000 2.325 128 G HA2 0.167 4.127 3.960 -0.000 0.000 0.285 128 G HA3 0.167 4.127 3.960 -0.000 0.000 0.285 128 G C -0.845 173.839 174.900 -0.360 0.000 1.303 128 G CA -0.369 44.243 45.100 -0.813 0.000 0.970 128 G HN 0.504 nan 8.290 nan 0.000 0.490 129 c N 0.984 119.410 118.600 -0.290 0.000 2.369 129 c HA 0.661 5.230 4.570 -0.000 0.000 0.358 129 c C 0.514 174.557 174.090 -0.079 0.000 1.274 129 c CA -0.655 55.615 56.329 -0.097 0.000 1.935 129 c CB -0.273 42.212 42.510 -0.042 0.000 2.431 129 c HN 0.493 nan 8.230 nan 0.000 0.545 130 I N 4.366 124.909 120.570 -0.045 0.000 2.315 130 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 130 I C -0.035 176.062 176.117 -0.033 0.000 1.006 130 I CA -0.147 61.128 61.300 -0.042 0.000 1.265 130 I CB 0.913 38.890 38.000 -0.038 0.000 1.387 130 I HN 0.303 nan 8.210 nan 0.000 0.475 131 V N 9.031 128.926 119.914 -0.032 0.000 2.334 131 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 131 V C -2.245 173.822 176.094 -0.045 0.000 1.016 131 V CA -1.732 60.549 62.300 -0.031 0.000 0.832 131 V CB 1.594 33.405 31.823 -0.020 0.000 0.999 131 V HN 0.567 nan 8.190 nan 0.000 0.439 132 P HA 0.426 nan 4.420 nan 0.000 0.275 132 P C -0.719 176.499 177.300 -0.137 0.000 1.227 132 P CA -0.036 63.013 63.100 -0.085 0.000 0.781 132 P CB 0.583 32.237 31.700 -0.076 0.000 0.906 133 I N -0.437 120.007 120.570 -0.210 0.000 2.619 133 I HA 0.657 4.826 4.170 -0.000 0.000 0.292 133 I C -1.107 174.681 176.117 -0.549 0.000 1.100 133 I CA -1.225 59.829 61.300 -0.410 0.000 1.043 133 I CB 2.488 40.191 38.000 -0.496 0.000 1.239 133 I HN -0.081 nan 8.210 nan 0.000 0.420 134 V N 5.680 125.236 119.914 -0.596 0.000 2.531 134 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 134 V C -0.779 175.009 176.094 -0.509 0.000 1.034 134 V CA -0.340 61.684 62.300 -0.459 0.000 0.865 134 V CB 1.715 33.412 31.823 -0.210 0.000 0.995 134 V HN 0.545 nan 8.190 nan 0.000 0.424 135 F N 3.100 123.020 119.950 -0.050 0.000 2.427 135 F HA 0.496 5.023 4.527 -0.000 0.000 0.346 135 F C 0.602 176.419 175.800 0.028 0.000 1.120 135 F CA -0.954 57.018 58.000 -0.047 0.000 1.033 135 F CB 1.417 40.446 39.000 0.049 0.000 1.126 135 F HN 0.669 nan 8.300 nan 0.000 0.462 136 D N 2.002 122.538 120.400 0.227 0.000 2.411 136 D HA 0.136 4.776 4.640 -0.000 0.000 0.251 136 D C 0.876 177.284 176.300 0.180 0.000 1.201 136 D CA -0.632 53.466 54.000 0.164 0.000 0.996 136 D CB 0.781 41.653 40.800 0.120 0.000 1.101 136 D HN 0.224 nan 8.370 nan 0.000 0.504 137 K N 0.583 121.053 120.400 0.117 0.000 2.113 137 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 137 K C 1.447 178.094 176.600 0.079 0.000 1.047 137 K CA 1.521 57.862 56.287 0.089 0.000 0.928 137 K CB -0.760 31.775 32.500 0.057 0.000 0.716 137 K HN 0.535 nan 8.250 nan 0.000 0.446 138 N N -0.192 118.561 118.700 0.087 0.000 2.216 138 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 138 N C 1.827 177.365 175.510 0.046 0.000 1.017 138 N CA 0.593 53.676 53.050 0.056 0.000 0.861 138 N CB -0.249 38.272 38.487 0.057 0.000 0.986 138 N HN 0.142 nan 8.380 nan 0.000 0.428 139 Y N 1.294 121.599 120.300 0.008 0.000 2.263 139 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 139 Y C 2.129 177.943 175.900 -0.142 0.000 1.130 139 Y CA 0.747 58.827 58.100 -0.033 0.000 1.179 139 Y CB -0.192 38.315 38.460 0.077 0.000 0.998 139 Y HN -0.172 nan 8.280 nan 0.000 0.532 140 V N -0.061 119.923 119.914 0.117 0.000 2.332 140 V HA -0.377 3.743 4.120 -0.000 0.000 0.248 140 V C 2.549 178.608 176.094 -0.059 0.000 1.055 140 V CA 1.898 64.215 62.300 0.029 0.000 1.038 140 V CB -1.422 30.477 31.823 0.127 0.000 0.651 140 V HN 0.525 nan 8.190 nan 0.000 0.450 141 A N -0.330 122.462 122.820 -0.047 0.000 1.972 141 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 141 A C 2.377 179.875 177.584 -0.143 0.000 1.169 141 A CA 1.957 53.951 52.037 -0.071 0.000 0.635 141 A CB -0.615 18.358 19.000 -0.045 0.000 0.810 141 A HN 0.578 nan 8.150 nan 0.000 0.446 142 A N -0.784 121.902 122.820 -0.222 0.000 1.929 142 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 142 A C 1.951 179.315 177.584 -0.366 0.000 1.176 142 A CA 1.415 53.269 52.037 -0.305 0.000 0.628 142 A CB -0.436 18.299 19.000 -0.442 0.000 0.816 142 A HN 0.369 nan 8.150 nan 0.000 0.444 143 L N 0.039 120.976 121.223 -0.476 0.000 2.083 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 143 L C 2.540 179.072 176.870 -0.564 0.000 1.083 143 L CA 1.650 56.066 54.840 -0.706 0.000 0.752 143 L CB -1.007 40.349 42.059 -1.171 0.000 0.899 143 L HN 0.373 nan 8.230 nan 0.000 0.433 144 R N -1.143 119.184 120.500 -0.288 0.000 2.096 144 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 144 R C 1.916 178.162 176.300 -0.090 0.000 1.127 144 R CA 1.299 57.348 56.100 -0.085 0.000 0.968 144 R CB -0.313 29.975 30.300 -0.021 0.000 0.861 144 R HN 0.358 nan 8.270 nan 0.000 0.440 145 A N 0.516 123.261 122.820 -0.125 0.000 2.238 145 A HA 0.214 4.534 4.320 -0.000 0.000 0.210 145 A C 1.026 178.548 177.584 -0.103 0.000 1.179 145 A CA 0.341 52.320 52.037 -0.096 0.000 0.827 145 A CB 0.178 19.122 19.000 -0.094 0.000 0.856 145 A HN 0.320 nan 8.150 nan 0.000 0.488 146 G N -1.082 107.633 108.800 -0.142 0.000 2.547 146 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 146 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 146 G C 0.457 175.323 174.900 -0.057 0.000 1.211 146 G CA -0.336 44.690 45.100 -0.122 0.000 0.950 146 G HN 0.237 nan 8.290 nan 0.000 0.504 147 K N -1.516 118.869 120.400 -0.026 0.000 2.344 147 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 147 K C 0.159 176.904 176.600 0.241 0.000 1.132 147 K CA 0.311 56.628 56.287 0.051 0.000 0.935 147 K CB 0.436 32.897 32.500 -0.066 0.000 1.089 147 K HN 0.566 nan 8.250 nan 0.000 0.496 148 H N -0.067 118.968 119.070 -0.059 0.000 2.679 148 H HA 0.232 4.788 4.556 -0.000 0.000 0.360 148 H C -1.626 173.708 175.328 0.010 0.000 1.105 148 H CA -1.059 54.971 56.048 -0.029 0.000 1.196 148 H CB 2.350 32.025 29.762 -0.146 0.000 1.636 148 H HN -0.121 nan 8.280 nan 0.000 0.531 149 L N 4.511 125.840 121.223 0.177 0.000 2.259 149 L HA 0.243 4.583 4.340 -0.000 0.000 0.288 149 L C -0.426 176.569 176.870 0.208 0.000 1.051 149 L CA -0.391 54.542 54.840 0.155 0.000 0.824 149 L CB 0.146 42.298 42.059 0.154 0.000 1.206 149 L HN 0.412 nan 8.230 nan 0.000 0.429 150 K N 5.528 126.041 120.400 0.189 0.000 2.205 150 K HA 0.452 4.772 4.320 -0.000 0.000 0.279 150 K C -1.099 175.603 176.600 0.170 0.000 1.027 150 K CA -0.822 55.589 56.287 0.205 0.000 0.932 150 K CB 1.574 34.171 32.500 0.161 0.000 1.032 150 K HN 0.355 nan 8.250 nan 0.000 0.466 151 L N 1.574 122.890 121.223 0.155 0.000 2.334 151 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 151 L C -0.076 176.846 176.870 0.087 0.000 1.014 151 L CA -0.817 54.089 54.840 0.109 0.000 0.815 151 L CB 1.231 43.336 42.059 0.077 0.000 1.268 151 L HN 0.741 nan 8.230 nan 0.000 0.428 152 A N 5.457 128.321 122.820 0.072 0.000 2.359 152 A HA 0.932 5.252 4.320 -0.000 0.000 0.303 152 A C -0.475 177.134 177.584 0.043 0.000 1.066 152 A CA -0.470 51.601 52.037 0.057 0.000 0.730 152 A CB 1.613 20.648 19.000 0.059 0.000 1.211 152 A HN 0.779 nan 8.150 nan 0.000 0.439 153 M N 0.077 119.697 119.600 0.034 0.000 2.843 153 M HA 0.716 5.196 4.480 -0.000 0.000 0.273 153 M C -1.228 175.086 176.300 0.023 0.000 1.286 153 M CA -0.544 54.772 55.300 0.026 0.000 0.807 153 M CB 1.764 34.376 32.600 0.019 0.000 1.684 153 M HN 0.322 nan 8.290 nan 0.000 0.458 154 T N 1.833 116.399 114.554 0.021 0.000 2.797 154 T HA 0.641 4.991 4.350 -0.000 0.000 0.279 154 T C -0.141 174.571 174.700 0.020 0.000 0.991 154 T CA -0.533 61.579 62.100 0.020 0.000 0.979 154 T CB 1.143 70.022 68.868 0.018 0.000 0.943 154 T HN 0.496 nan 8.240 nan 0.000 0.444 155 I N 2.294 122.876 120.570 0.020 0.000 2.496 155 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 155 I C 0.916 177.045 176.117 0.021 0.000 1.080 155 I CA -0.679 60.635 61.300 0.022 0.000 1.404 155 I CB 0.779 38.791 38.000 0.021 0.000 1.403 155 I HN 0.678 nan 8.210 nan 0.000 0.539 156 A N 6.278 129.112 122.820 0.024 0.000 2.805 156 A HA 0.653 4.973 4.320 -0.000 0.000 0.301 156 A C 0.211 177.805 177.584 0.017 0.000 1.557 156 A CA -0.020 52.029 52.037 0.020 0.000 1.254 156 A CB -0.609 18.404 19.000 0.022 0.000 1.114 156 A HN 0.842 nan 8.150 nan 0.000 0.553 157 A N 3.083 125.912 122.820 0.014 0.000 2.609 157 A HA 0.808 5.128 4.320 -0.000 0.000 0.291 157 A C -3.179 174.411 177.584 0.010 0.000 1.096 157 A CA -1.555 50.489 52.037 0.012 0.000 0.684 157 A CB 0.696 19.704 19.000 0.013 0.000 1.282 157 A HN 0.373 nan 8.150 nan 0.000 0.412 158 P HA 0.336 nan 4.420 nan 0.000 0.260 158 P C 1.015 178.320 177.300 0.008 0.000 1.185 158 P CA 2.145 65.249 63.100 0.007 0.000 0.763 158 P CB 0.509 32.213 31.700 0.006 0.000 0.776 159 G N 2.663 111.468 108.800 0.008 0.000 2.232 159 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 159 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 159 G C 0.042 174.949 174.900 0.010 0.000 0.996 159 G CA 0.017 45.122 45.100 0.009 0.000 0.626 159 G HN 0.558 nan 8.290 nan 0.000 0.509 160 E N 0.112 120.319 120.200 0.011 0.000 2.291 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.181 160 E C -2.317 174.291 176.600 0.014 0.000 1.480 160 E CA 0.577 56.985 56.400 0.013 0.000 0.674 160 E CB -0.998 28.709 29.700 0.012 0.000 1.108 160 E HN 0.571 nan 8.360 nan 0.000 0.357 161 P HA 0.190 nan 4.420 nan 0.000 0.275 161 P C -2.388 174.924 177.300 0.019 0.000 1.228 161 P CA -1.279 61.831 63.100 0.016 0.000 0.786 161 P CB 0.343 32.052 31.700 0.016 0.000 0.927 162 P HA 0.204 nan 4.420 nan 0.000 0.277 162 P C -1.123 176.191 177.300 0.024 0.000 1.240 162 P CA -0.261 62.853 63.100 0.023 0.000 0.798 162 P CB 0.638 32.354 31.700 0.025 0.000 0.979 163 L N 3.410 124.648 121.223 0.025 0.000 2.318 163 L HA 0.429 4.768 4.340 -0.000 0.000 0.277 163 L C 0.322 177.212 176.870 0.034 0.000 1.008 163 L CA 0.177 55.031 54.840 0.025 0.000 0.846 163 L CB 0.331 42.399 42.059 0.016 0.000 1.220 163 L HN 0.170 nan 8.230 nan 0.000 0.423 164 N N 1.544 120.270 118.700 0.044 0.000 2.159 164 N HA 0.055 4.795 4.740 -0.000 0.000 0.217 164 N C 0.173 175.739 175.510 0.094 0.000 1.223 164 N CA 0.374 53.462 53.050 0.064 0.000 0.896 164 N CB 0.544 39.067 38.487 0.060 0.000 1.064 164 N HN 0.715 nan 8.380 nan 0.000 0.518 165 D N -0.273 120.177 120.400 0.084 0.000 2.339 165 D HA 0.041 4.681 4.640 -0.000 0.000 0.217 165 D C 0.219 176.585 176.300 0.110 0.000 1.050 165 D CA -0.108 53.969 54.000 0.129 0.000 0.856 165 D CB 0.138 40.996 40.800 0.097 0.000 0.922 165 D HN -0.061 nan 8.370 nan 0.000 0.518 166 L N 1.020 122.260 121.223 0.029 0.000 2.334 166 L HA 0.516 4.855 4.340 -0.000 0.000 0.277 166 L C -0.254 176.613 176.870 -0.004 0.000 1.075 166 L CA -0.748 54.008 54.840 -0.139 0.000 0.804 166 L CB 0.678 42.667 42.059 -0.115 0.000 1.174 166 L HN 0.081 nan 8.230 nan 0.000 0.438 167 F N 0.487 120.421 119.950 -0.026 0.000 2.711 167 F HA 0.808 5.334 4.527 -0.000 0.000 0.313 167 F C -1.146 174.607 175.800 -0.078 0.000 1.141 167 F CA -1.357 56.613 58.000 -0.050 0.000 0.941 167 F CB 1.160 40.090 39.000 -0.117 0.000 1.349 167 F HN -0.002 nan 8.300 nan 0.000 0.464 168 V N 1.732 121.782 119.914 0.226 0.000 2.487 168 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 168 V C -0.592 175.622 176.094 0.200 0.000 1.028 168 V CA -0.738 61.662 62.300 0.168 0.000 0.860 168 V CB 1.506 33.450 31.823 0.202 0.000 0.991 168 V HN 0.779 nan 8.190 nan 0.000 0.427 169 Q N 3.782 123.675 119.800 0.155 0.000 2.304 169 Q HA 0.377 4.717 4.340 -0.000 0.000 0.260 169 Q C 0.257 176.492 176.000 0.391 0.000 0.965 169 Q CA -0.128 55.766 55.803 0.152 0.000 0.898 169 Q CB 1.346 30.153 28.738 0.115 0.000 1.196 169 Q HN 0.649 nan 8.270 nan 0.000 0.402 170 L N 1.560 123.010 121.223 0.378 0.000 2.667 170 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 170 L C 0.701 177.795 176.870 0.374 0.000 1.138 170 L CA -0.200 54.901 54.840 0.436 0.000 0.921 170 L CB 0.018 42.147 42.059 0.118 0.000 1.180 170 L HN 0.644 nan 8.230 nan 0.000 0.487 171 N N 1.558 120.470 118.700 0.353 0.000 2.416 171 N HA 0.027 4.766 4.740 -0.000 0.000 0.271 171 N C 0.956 176.676 175.510 0.351 0.000 1.245 171 N CA 1.221 54.431 53.050 0.268 0.000 0.940 171 N CB 0.757 39.362 38.487 0.197 0.000 1.175 171 N HN 0.398 nan 8.380 nan 0.000 0.483 172 G N 3.861 112.805 108.800 0.241 0.000 2.179 172 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 172 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 172 G C 0.507 175.431 174.900 0.040 0.000 0.990 172 G CA 0.126 45.355 45.100 0.214 0.000 0.646 172 G HN 0.596 nan 8.290 nan 0.000 0.517 173 F N 2.942 122.720 119.950 -0.287 0.000 2.095 173 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 173 F C 2.824 178.385 175.800 -0.398 0.000 1.104 173 F CA 3.019 60.615 58.000 -0.674 0.000 1.232 173 F CB -0.151 38.462 39.000 -0.645 0.000 0.987 173 F HN 0.358 nan 8.300 nan 0.000 0.475 174 S N 0.271 115.987 115.700 0.027 0.000 2.356 174 S HA -0.226 4.244 4.470 -0.000 0.000 0.223 174 S C 1.816 176.326 174.600 -0.150 0.000 1.032 174 S CA 1.398 59.586 58.200 -0.021 0.000 1.005 174 S CB -0.878 62.333 63.200 0.018 0.000 0.867 174 S HN 0.435 nan 8.310 nan 0.000 0.449 175 N N 2.519 121.137 118.700 -0.136 0.000 2.188 175 N HA 0.115 4.854 4.740 -0.000 0.000 0.184 175 N C 1.918 177.122 175.510 -0.509 0.000 1.018 175 N CA 1.402 54.329 53.050 -0.205 0.000 0.858 175 N CB -0.850 37.620 38.487 -0.028 0.000 0.989 175 N HN 0.611 nan 8.380 nan 0.000 0.426 176 A N 0.647 123.168 122.820 -0.497 0.000 1.930 176 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 176 A C 2.173 179.437 177.584 -0.533 0.000 1.175 176 A CA 0.757 52.425 52.037 -0.615 0.000 0.627 176 A CB -0.543 18.275 19.000 -0.302 0.000 0.815 176 A HN 0.208 nan 8.150 nan 0.000 0.443 177 L N 0.444 121.342 121.223 -0.541 0.000 2.093 177 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 177 L C 1.754 178.458 176.870 -0.276 0.000 1.085 177 L CA 1.960 56.543 54.840 -0.428 0.000 0.755 177 L CB -0.848 40.944 42.059 -0.445 0.000 0.904 177 L HN 0.308 nan 8.230 nan 0.000 0.435 178 N N -0.118 118.424 118.700 -0.264 0.000 2.149 178 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 178 N C 1.993 177.376 175.510 -0.211 0.000 1.019 178 N CA 1.239 54.171 53.050 -0.197 0.000 0.857 178 N CB -0.366 38.019 38.487 -0.170 0.000 0.997 178 N HN 0.233 nan 8.380 nan 0.000 0.426 179 R N 0.706 121.008 120.500 -0.330 0.000 2.092 179 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 179 R C 1.809 178.003 176.300 -0.176 0.000 1.119 179 R CA 0.760 56.687 56.100 -0.288 0.000 0.970 179 R CB -0.793 29.192 30.300 -0.524 0.000 0.864 179 R HN 0.094 nan 8.270 nan 0.000 0.440 180 L N 0.192 121.302 121.223 -0.188 0.000 2.083 180 L HA -0.023 4.316 4.340 -0.000 0.000 0.209 180 L C 2.104 178.927 176.870 -0.078 0.000 1.083 180 L CA 1.531 56.303 54.840 -0.114 0.000 0.752 180 L CB -0.459 41.527 42.059 -0.122 0.000 0.899 180 L HN 0.218 nan 8.230 nan 0.000 0.433 181 I N -1.056 119.460 120.570 -0.090 0.000 2.179 181 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 181 I C 2.529 178.618 176.117 -0.047 0.000 1.088 181 I CA 1.278 62.543 61.300 -0.059 0.000 1.357 181 I CB -0.556 37.408 38.000 -0.061 0.000 1.051 181 I HN 0.227 nan 8.210 nan 0.000 0.409 182 A N 0.557 123.341 122.820 -0.059 0.000 1.972 182 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 182 A C 2.266 179.833 177.584 -0.027 0.000 1.169 182 A CA 1.344 53.356 52.037 -0.041 0.000 0.635 182 A CB -0.749 18.223 19.000 -0.046 0.000 0.810 182 A HN 0.404 nan 8.150 nan 0.000 0.446 183 L N -1.010 120.194 121.223 -0.031 0.000 2.291 183 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 183 L C 2.756 179.622 176.870 -0.008 0.000 1.120 183 L CA 0.779 55.610 54.840 -0.015 0.000 0.799 183 L CB -0.307 41.743 42.059 -0.015 0.000 0.925 183 L HN 0.472 nan 8.230 nan 0.000 0.446 184 Q N 0.064 119.857 119.800 -0.011 0.000 2.119 184 Q HA -0.198 4.142 4.340 -0.000 0.000 0.201 184 Q C 2.067 178.065 176.000 -0.003 0.000 0.972 184 Q CA 1.301 57.102 55.803 -0.004 0.000 0.847 184 Q CB 0.120 28.855 28.738 -0.005 0.000 0.903 184 Q HN 0.469 nan 8.270 nan 0.000 0.433 185 K N 0.396 120.793 120.400 -0.007 0.000 2.155 185 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 185 K C 0.689 177.288 176.600 -0.002 0.000 1.052 185 K CA 0.535 56.819 56.287 -0.005 0.000 0.948 185 K CB 0.125 32.620 32.500 -0.008 0.000 0.728 185 K HN 0.235 nan 8.250 nan 0.000 0.448 186 E N 0.000 120.199 120.200 -0.002 0.000 2.725 186 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 186 E CA 0.000 56.401 56.400 0.001 0.000 0.976 186 E CB 0.000 29.701 29.700 0.002 0.000 0.812 186 E HN 0.000 nan 8.360 nan 0.000 0.440