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_A DATA FIRST_RESID 42 DATA SEQUENCE SLTETYGLWS INcGIQXXXK 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 0.000 174.601 174.600 0.002 0.000 1.055 42 S CA 0.000 58.206 58.200 0.009 0.000 1.107 42 S CB 0.000 63.214 63.200 0.023 0.000 0.593 43 L N 3.404 124.624 121.223 -0.004 0.000 2.380 43 L HA 0.486 4.827 4.340 0.001 0.000 0.273 43 L C 0.620 177.481 176.870 -0.015 0.000 1.138 43 L CA 0.921 55.757 54.840 -0.008 0.000 0.832 43 L CB 1.091 43.144 42.059 -0.009 0.000 1.124 43 L HN 0.554 nan 8.230 nan 0.000 0.454 44 T N 4.624 119.171 114.554 -0.013 0.000 2.779 44 T HA 0.227 4.578 4.350 0.001 0.000 0.296 44 T C -0.076 174.598 174.700 -0.043 0.000 0.938 44 T CA -0.422 61.668 62.100 -0.017 0.000 1.119 44 T CB 0.022 68.891 68.868 0.002 0.000 0.891 44 T HN 0.498 nan 8.240 nan 0.000 0.526 45 E N 2.061 122.235 120.200 -0.044 0.000 2.231 45 E HA 0.412 4.762 4.350 0.001 0.000 0.277 45 E C -0.410 176.105 176.600 -0.142 0.000 0.999 45 E CA -0.689 55.655 56.400 -0.093 0.000 0.827 45 E CB 1.155 30.869 29.700 0.023 0.000 1.101 45 E HN 0.427 nan 8.360 nan 0.000 0.393 46 T N 2.325 116.686 114.554 -0.322 0.000 2.812 46 T HA 0.370 4.721 4.350 0.001 0.000 0.282 46 T C -1.201 173.207 174.700 -0.486 0.000 0.990 46 T CA -0.596 61.351 62.100 -0.254 0.000 0.960 46 T CB 0.283 69.055 68.868 -0.161 0.000 0.948 46 T HN 0.291 nan 8.240 nan 0.000 0.438 47 Y N 2.032 122.351 120.300 0.031 0.000 2.526 47 Y HA 0.509 5.060 4.550 0.002 0.000 0.328 47 Y C 1.166 177.128 175.900 0.102 0.000 0.995 47 Y CA -0.161 57.967 58.100 0.047 0.000 1.304 47 Y CB 1.193 39.666 38.460 0.022 0.000 1.096 47 Y HN 1.030 nan 8.280 nan 0.000 0.499 48 G N 1.628 110.525 108.800 0.163 0.000 2.620 48 G HA2 -0.348 3.613 3.960 0.001 0.000 0.315 48 G HA3 -0.348 3.613 3.960 0.001 0.000 0.315 48 G C 0.712 175.692 174.900 0.133 0.000 1.179 48 G CA 0.708 45.900 45.100 0.153 0.000 0.971 48 G HN 0.556 nan 8.290 nan 0.000 0.544 49 L N -0.455 120.886 121.223 0.196 0.000 2.607 49 L HA 0.355 4.696 4.340 0.001 0.000 0.228 49 L C 0.683 177.538 176.870 -0.024 0.000 1.123 49 L CA -0.282 54.603 54.840 0.074 0.000 0.890 49 L CB 0.106 42.196 42.059 0.051 0.000 1.103 49 L HN 0.330 nan 8.230 nan 0.000 0.468 50 W N -0.183 121.131 121.300 0.022 0.000 2.512 50 W HA 0.397 5.058 4.660 0.003 0.000 0.335 50 W C 0.323 176.795 176.519 -0.079 0.000 1.088 50 W CA -0.095 57.239 57.345 -0.019 0.000 1.236 50 W CB 1.439 30.904 29.460 0.008 0.000 1.307 50 W HN -0.257 nan 8.180 nan 0.000 0.567 51 S N 2.586 118.246 115.700 -0.067 0.000 2.568 51 S HA 0.708 5.179 4.470 0.001 0.000 0.302 51 S C -0.886 173.584 174.600 -0.216 0.000 1.082 51 S CA -0.727 57.324 58.200 -0.247 0.000 1.009 51 S CB 1.175 64.035 63.200 -0.565 0.000 1.069 51 S HN 0.247 nan 8.310 nan 0.000 0.500 52 I N 2.427 122.950 120.570 -0.079 0.000 2.466 52 I HA 0.403 4.574 4.170 0.001 0.000 0.289 52 I C -0.959 175.086 176.117 -0.119 0.000 1.026 52 I CA -0.523 60.743 61.300 -0.056 0.000 1.078 52 I CB 1.948 39.973 38.000 0.042 0.000 1.249 52 I HN 0.546 nan 8.210 nan 0.000 0.429 53 N N 4.366 122.848 118.700 -0.363 0.000 2.240 53 N HA 0.622 5.363 4.740 0.001 0.000 0.302 53 N C -1.541 173.670 175.510 -0.497 0.000 1.106 53 N CA -0.406 52.387 53.050 -0.428 0.000 0.778 53 N CB 2.136 40.352 38.487 -0.450 0.000 1.431 53 N HN 0.416 nan 8.380 nan 0.000 0.479 54 c N 0.944 119.434 118.600 -0.183 0.000 2.417 54 c HA 0.842 5.413 4.570 0.001 0.000 0.324 54 c C 1.259 175.377 174.090 0.046 0.000 1.240 54 c CA -0.527 55.774 56.329 -0.047 0.000 1.632 54 c CB 0.573 43.072 42.510 -0.017 0.000 2.241 54 c HN 0.859 nan 8.230 nan 0.000 0.499 55 G N 1.019 109.891 108.800 0.121 0.000 2.695 55 G HA2 0.746 4.707 3.960 0.001 0.000 0.213 55 G HA3 0.746 4.707 3.960 0.001 0.000 0.213 55 G C -1.060 173.882 174.900 0.070 0.000 1.406 55 G CA -0.306 44.862 45.100 0.113 0.000 1.049 55 G HN 0.737 nan 8.290 nan 0.000 0.573 56 I N -1.243 119.362 120.570 0.059 0.000 2.802 56 I HA 0.400 4.570 4.170 0.001 0.000 0.298 56 I C -1.117 175.021 176.117 0.035 0.000 1.176 56 I CA -0.734 60.590 61.300 0.041 0.000 1.025 56 I CB 2.257 40.276 38.000 0.031 0.000 1.243 56 I HN 0.327 nan 8.210 nan 0.000 0.424 62 V N 3.593 123.549 119.914 0.070 0.000 2.385 62 V HA 0.370 4.491 4.120 0.001 0.000 0.269 62 V C -0.655 175.530 176.094 0.153 0.000 1.043 62 V CA -0.023 62.336 62.300 0.099 0.000 0.906 62 V CB 0.242 32.123 31.823 0.097 0.000 0.995 62 V HN 0.945 nan 8.190 nan 0.000 0.467 63 c N 8.170 126.846 118.600 0.127 0.000 2.351 63 c HA 0.760 5.331 4.570 0.001 0.000 0.326 63 c C -0.188 174.012 174.090 0.182 0.000 1.272 63 c CA -0.951 55.433 56.329 0.092 0.000 1.650 63 c CB 0.209 42.728 42.510 0.015 0.000 2.257 63 c HN 0.888 nan 8.230 nan 0.000 0.505 64 F N 0.839 120.842 119.950 0.088 0.000 2.579 64 F HA 0.811 5.338 4.527 0.001 0.000 0.324 64 F C -0.599 175.328 175.800 0.211 0.000 1.058 64 F CA -1.480 56.594 58.000 0.123 0.000 0.944 64 F CB 1.217 40.281 39.000 0.107 0.000 1.245 64 F HN 0.418 nan 8.300 nan 0.000 0.477 65 M N 3.442 123.275 119.600 0.387 0.000 2.227 65 M HA 0.439 4.920 4.480 0.001 0.000 0.335 65 M C -1.558 175.125 176.300 0.639 0.000 1.053 65 M CA -0.377 55.125 55.300 0.337 0.000 0.973 65 M CB 1.234 33.900 32.600 0.110 0.000 1.623 65 M HN 1.051 nan 8.290 nan 0.000 0.434 66 H N 1.597 120.955 119.070 0.480 0.000 3.016 66 H HA 0.864 5.420 4.556 0.001 0.000 0.362 66 H C -1.521 173.707 175.328 -0.166 0.000 1.233 66 H CA -1.213 55.006 56.048 0.284 0.000 1.124 66 H CB 1.513 31.450 29.762 0.292 0.000 1.850 66 H HN 0.638 nan 8.280 nan 0.000 0.549 67 R N 1.411 121.685 120.500 -0.377 0.000 2.536 67 R HA 0.325 4.666 4.340 0.001 0.000 0.269 67 R C -1.803 174.314 176.300 -0.305 0.000 1.113 67 R CA -0.408 55.287 56.100 -0.674 0.000 0.948 67 R CB 1.929 31.250 30.300 -1.632 0.000 1.237 67 R HN 0.845 nan 8.270 nan 0.000 0.441 68 Q N 2.248 121.928 119.800 -0.200 0.000 2.309 68 Q HA 0.410 4.751 4.340 0.001 0.000 0.264 68 Q C -0.815 175.100 176.000 -0.142 0.000 1.008 68 Q CA -1.122 54.606 55.803 -0.125 0.000 0.853 68 Q CB 2.357 31.059 28.738 -0.061 0.000 1.314 68 Q HN 0.469 nan 8.270 nan 0.000 0.448 69 E N 1.695 121.816 120.200 -0.132 0.000 2.183 69 E HA 0.413 4.764 4.350 0.001 0.000 0.271 69 E C -0.729 175.800 176.600 -0.120 0.000 0.919 69 E CA -0.541 55.777 56.400 -0.138 0.000 0.781 69 E CB 2.083 31.664 29.700 -0.199 0.000 1.140 69 E HN 0.442 nan 8.360 nan 0.000 0.402 70 V N -0.044 119.813 119.914 -0.095 0.000 2.919 70 V HA 0.577 4.698 4.120 0.001 0.000 0.316 70 V C 0.059 176.112 176.094 -0.067 0.000 1.077 70 V CA -1.091 61.166 62.300 -0.072 0.000 0.977 70 V CB 1.725 33.520 31.823 -0.046 0.000 1.039 70 V HN 0.678 nan 8.190 nan 0.000 0.441 71 N N 1.012 119.680 118.700 -0.053 0.000 2.431 71 N HA 0.217 4.957 4.740 0.001 0.000 0.289 71 N C 0.493 175.993 175.510 -0.017 0.000 1.277 71 N CA 0.110 53.138 53.050 -0.038 0.000 0.972 71 N CB -0.157 38.310 38.487 -0.035 0.000 1.143 71 N HN 0.797 nan 8.380 nan 0.000 0.578 72 D N -1.953 118.444 120.400 -0.006 0.000 2.264 72 D HA -0.138 4.503 4.640 0.001 0.000 0.208 72 D C 0.844 177.144 176.300 -0.001 0.000 0.966 72 D CA 1.101 55.102 54.000 0.002 0.000 0.864 72 D CB -0.263 40.542 40.800 0.008 0.000 0.933 72 D HN 0.400 nan 8.370 nan 0.000 0.499 73 Q N -0.172 119.625 119.800 -0.004 0.000 2.365 73 Q HA 0.080 4.421 4.340 0.001 0.000 0.203 73 Q C 0.105 176.101 176.000 -0.006 0.000 0.929 73 Q CA 0.054 55.855 55.803 -0.003 0.000 0.948 73 Q CB -0.174 28.563 28.738 -0.002 0.000 1.043 73 Q HN 0.326 nan 8.270 nan 0.000 0.505 74 N N 1.130 119.824 118.700 -0.010 0.000 2.741 74 N HA -0.200 4.540 4.740 0.001 0.000 0.251 74 N C -0.614 174.886 175.510 -0.017 0.000 1.112 74 N CA 0.897 53.939 53.050 -0.013 0.000 0.750 74 N CB -0.605 37.877 38.487 -0.008 0.000 1.119 74 N HN 0.428 nan 8.380 nan 0.000 0.561 75 R N -1.215 119.273 120.500 -0.020 0.000 2.368 75 R HA 0.609 4.949 4.340 0.001 0.000 0.302 75 R C -0.462 175.814 176.300 -0.039 0.000 1.002 75 R CA -0.782 55.304 56.100 -0.023 0.000 0.929 75 R CB 1.133 31.424 30.300 -0.014 0.000 1.073 75 R HN -0.059 nan 8.270 nan 0.000 0.464 76 V N 4.787 124.675 119.914 -0.044 0.000 2.485 76 V HA -0.027 4.093 4.120 0.001 0.000 0.287 76 V C 0.946 176.993 176.094 -0.079 0.000 1.022 76 V CA -0.020 62.242 62.300 -0.063 0.000 1.067 76 V CB 1.076 32.864 31.823 -0.058 0.000 0.967 76 V HN 0.816 nan 8.190 nan 0.000 0.479 77 V N 4.952 124.807 119.914 -0.097 0.000 2.788 77 V HA 0.202 4.323 4.120 0.001 0.000 0.241 77 V C 0.472 176.492 176.094 -0.124 0.000 1.083 77 V CA 0.809 63.044 62.300 -0.110 0.000 1.103 77 V CB 1.227 32.980 31.823 -0.117 0.000 0.800 77 V HN 0.602 nan 8.190 nan 0.000 0.476 78 V N -0.215 119.623 119.914 -0.126 0.000 2.760 78 V HA 0.918 5.039 4.120 0.001 0.000 0.309 78 V C -1.217 174.822 176.094 -0.092 0.000 1.077 78 V CA 0.045 62.279 62.300 -0.110 0.000 0.910 78 V CB 1.658 33.410 31.823 -0.118 0.000 1.008 78 V HN 0.334 nan 8.190 nan 0.000 0.424 79 A N 6.854 129.637 122.820 -0.062 0.000 2.454 79 A HA 0.970 5.291 4.320 0.001 0.000 0.302 79 A C -0.940 176.653 177.584 0.015 0.000 1.079 79 A CA -0.686 51.327 52.037 -0.039 0.000 0.731 79 A CB 2.082 21.061 19.000 -0.035 0.000 1.299 79 A HN 1.513 nan 8.150 nan 0.000 0.413 80 M N 1.622 121.252 119.600 0.050 0.000 2.267 80 M HA 0.615 5.095 4.480 0.001 0.000 0.289 80 M C -1.221 175.235 176.300 0.259 0.000 1.043 80 M CA -0.082 55.325 55.300 0.179 0.000 0.928 80 M CB 1.960 34.743 32.600 0.305 0.000 1.613 80 M HN 0.682 nan 8.290 nan 0.000 0.450 81 S N 3.286 119.144 115.700 0.264 0.000 2.521 81 S HA 0.882 5.353 4.470 0.001 0.000 0.295 81 S C -1.788 172.991 174.600 0.300 0.000 1.098 81 S CA -0.538 57.849 58.200 0.312 0.000 0.999 81 S CB 1.840 65.121 63.200 0.135 0.000 1.034 81 S HN 0.624 nan 8.310 nan 0.000 0.483 82 V N 4.780 124.914 119.914 0.366 0.000 2.808 82 V HA 0.676 4.796 4.120 0.001 0.000 0.308 82 V C -0.609 175.623 176.094 0.230 0.000 1.099 82 V CA -0.550 61.922 62.300 0.286 0.000 0.920 82 V CB 2.146 34.171 31.823 0.337 0.000 1.014 82 V HN 0.838 nan 8.190 nan 0.000 0.425 83 V N 3.415 123.426 119.914 0.161 0.000 2.960 83 V HA 0.690 4.811 4.120 0.001 0.000 0.315 83 V C -0.748 175.397 176.094 0.084 0.000 1.087 83 V CA -0.928 61.448 62.300 0.127 0.000 0.982 83 V CB 2.139 34.028 31.823 0.111 0.000 1.039 83 V HN 0.717 nan 8.190 nan 0.000 0.437 84 L N 3.218 124.476 121.223 0.057 0.000 2.282 84 L HA 0.553 4.894 4.340 0.001 0.000 0.288 84 L C -0.303 176.588 176.870 0.035 0.000 1.033 84 L CA -0.273 54.590 54.840 0.038 0.000 0.807 84 L CB 1.344 43.407 42.059 0.008 0.000 1.209 84 L HN 0.867 nan 8.230 nan 0.000 0.423 85 N N 2.711 121.432 118.700 0.034 0.000 2.458 85 N HA 0.243 4.984 4.740 0.001 0.000 0.271 85 N C 0.653 176.175 175.510 0.020 0.000 1.210 85 N CA -0.027 53.038 53.050 0.026 0.000 0.978 85 N CB 1.730 40.230 38.487 0.022 0.000 1.206 85 N HN 0.708 nan 8.380 nan 0.000 0.536 86 A N 0.279 123.108 122.820 0.016 0.000 2.015 86 A HA -0.152 4.169 4.320 0.001 0.000 0.219 86 A C 0.993 178.584 177.584 0.012 0.000 1.163 86 A CA 1.387 53.431 52.037 0.012 0.000 0.646 86 A CB -0.313 18.694 19.000 0.011 0.000 0.806 86 A HN 0.758 nan 8.150 nan 0.000 0.448 87 D N -1.775 118.633 120.400 0.014 0.000 2.336 87 D HA 0.265 4.905 4.640 0.001 0.000 0.228 87 D C 1.035 177.346 176.300 0.019 0.000 1.120 87 D CA 0.605 54.613 54.000 0.014 0.000 0.839 87 D CB -0.663 40.144 40.800 0.012 0.000 0.932 87 D HN 0.656 nan 8.370 nan 0.000 0.509 88 G N 0.011 108.824 108.800 0.022 0.000 2.155 88 G HA2 -0.263 3.698 3.960 0.001 0.000 0.257 88 G HA3 -0.263 3.698 3.960 0.001 0.000 0.257 88 G C 0.051 174.977 174.900 0.043 0.000 0.983 88 G CA 0.330 45.447 45.100 0.027 0.000 0.676 88 G HN 0.535 nan 8.290 nan 0.000 0.528 89 V N 0.537 120.478 119.914 0.045 0.000 2.481 89 V HA 0.671 4.791 4.120 0.001 0.000 0.286 89 V C 0.443 176.584 176.094 0.079 0.000 1.042 89 V CA -0.633 61.704 62.300 0.062 0.000 0.928 89 V CB 1.810 33.657 31.823 0.040 0.000 0.986 89 V HN 0.391 nan 8.190 nan 0.000 0.462 90 V N 7.595 127.592 119.914 0.138 0.000 2.364 90 V HA 0.612 4.733 4.120 0.001 0.000 0.272 90 V C 0.250 176.439 176.094 0.158 0.000 1.036 90 V CA 0.273 62.689 62.300 0.194 0.000 0.880 90 V CB 1.175 33.187 31.823 0.315 0.000 0.991 90 V HN 1.089 nan 8.190 nan 0.000 0.460 91 S N 3.569 119.315 115.700 0.077 0.000 2.627 91 S HA 1.033 5.504 4.470 0.001 0.000 0.283 91 S C -0.218 174.387 174.600 0.009 0.000 1.127 91 S CA 0.023 58.197 58.200 -0.043 0.000 0.863 91 S CB 2.604 65.766 63.200 -0.062 0.000 1.121 91 S HN 1.307 nan 8.310 nan 0.000 0.479 92 G N 0.910 109.681 108.800 -0.048 0.000 2.512 92 G HA2 0.337 4.298 3.960 0.001 0.000 0.181 92 G HA3 0.337 4.298 3.960 0.001 0.000 0.181 92 G C -2.217 172.671 174.900 -0.020 0.000 1.173 92 G CA -0.706 44.399 45.100 0.009 0.000 0.988 92 G HN 0.773 nan 8.290 nan 0.000 0.485 93 N N -0.281 118.434 118.700 0.026 0.000 2.235 93 N HA 0.589 5.330 4.740 0.001 0.000 0.293 93 N C -1.704 173.837 175.510 0.052 0.000 1.083 93 N CA -0.407 52.648 53.050 0.008 0.000 0.801 93 N CB 2.668 41.144 38.487 -0.019 0.000 1.559 93 N HN 0.558 nan 8.380 nan 0.000 0.472 94 L N 1.274 122.517 121.223 0.034 0.000 2.296 94 L HA 0.519 4.860 4.340 0.001 0.000 0.286 94 L C -0.400 176.470 176.870 -0.001 0.000 1.023 94 L CA -0.022 54.847 54.840 0.048 0.000 0.812 94 L CB 1.351 43.451 42.059 0.067 0.000 1.223 94 L HN 0.443 nan 8.230 nan 0.000 0.421 95 T N 5.355 119.898 114.554 -0.018 0.000 2.743 95 T HA 0.567 4.917 4.350 0.001 0.000 0.292 95 T C -0.125 174.524 174.700 -0.084 0.000 0.972 95 T CA -0.358 61.702 62.100 -0.066 0.000 0.967 95 T CB 0.884 69.702 68.868 -0.083 0.000 0.926 95 T HN 0.565 nan 8.240 nan 0.000 0.459 96 V N 2.154 122.007 119.914 -0.101 0.000 3.096 96 V HA 0.794 4.915 4.120 0.001 0.000 0.319 96 V C -2.785 173.204 176.094 -0.175 0.000 1.103 96 V CA -3.141 59.097 62.300 -0.103 0.000 1.016 96 V CB 1.051 32.840 31.823 -0.056 0.000 1.090 96 V HN 0.458 nan 8.190 nan 0.000 0.449 97 P HA 0.274 nan 4.420 nan 0.000 0.271 97 P C -0.686 176.518 177.300 -0.161 0.000 1.244 97 P CA -0.148 62.840 63.100 -0.185 0.000 0.793 97 P CB 0.122 31.778 31.700 -0.074 0.000 0.984 98 F N -0.262 119.680 119.950 -0.012 0.000 2.440 98 F HA 0.378 4.906 4.527 0.001 0.000 0.323 98 F C 1.997 177.793 175.800 -0.007 0.000 1.192 98 F CA 1.231 59.225 58.000 -0.009 0.000 1.252 98 F CB -0.830 38.164 39.000 -0.010 0.000 1.214 98 F HN 0.638 nan 8.300 nan 0.000 0.578 99 G N 1.108 110.042 108.800 0.223 0.000 2.141 99 G HA2 -0.217 3.744 3.960 0.001 0.000 0.242 99 G HA3 -0.217 3.744 3.960 0.001 0.000 0.242 99 G C -0.212 174.732 174.900 0.074 0.000 0.982 99 G CA -0.416 44.750 45.100 0.111 0.000 0.662 99 G HN 0.348 nan 8.290 nan 0.000 0.527 100 I N 0.845 121.459 120.570 0.075 0.000 2.428 100 I HA 0.380 4.550 4.170 0.001 0.000 0.289 100 I C 0.780 176.922 176.117 0.041 0.000 1.019 100 I CA -1.635 59.692 61.300 0.046 0.000 1.351 100 I CB 1.190 39.209 38.000 0.032 0.000 1.412 100 I HN 0.088 nan 8.210 nan 0.000 0.513 101 L N 7.500 128.742 121.223 0.031 0.000 2.530 101 L HA 0.060 4.401 4.340 0.001 0.000 0.273 101 L C 0.946 177.830 176.870 0.023 0.000 1.141 101 L CA 0.743 55.598 54.840 0.025 0.000 0.905 101 L CB 0.732 42.803 42.059 0.020 0.000 1.202 101 L HN 0.477 nan 8.230 nan 0.000 0.473 102 V N 3.405 123.333 119.914 0.023 0.000 2.667 102 V HA -0.151 3.969 4.120 0.001 0.000 0.252 102 V C 2.054 178.156 176.094 0.014 0.000 1.065 102 V CA 1.769 64.081 62.300 0.020 0.000 1.083 102 V CB -0.027 31.809 31.823 0.023 0.000 0.692 102 V HN 1.067 nan 8.190 nan 0.000 0.468 103 S N -1.450 114.258 115.700 0.013 0.000 2.496 103 S HA 0.067 4.538 4.470 0.001 0.000 0.224 103 S C 0.871 175.477 174.600 0.010 0.000 0.996 103 S CA 0.195 58.401 58.200 0.010 0.000 0.927 103 S CB -0.057 63.149 63.200 0.009 0.000 0.774 103 S HN 0.531 nan 8.310 nan 0.000 0.524 104 K N 2.310 122.717 120.400 0.012 0.000 2.110 104 K HA 0.496 4.816 4.320 0.001 0.000 0.263 104 K C -2.879 173.729 176.600 0.014 0.000 0.975 104 K CA -2.318 53.976 56.287 0.013 0.000 0.895 104 K CB 0.918 33.428 32.500 0.015 0.000 1.060 104 K HN 0.119 nan 8.250 nan 0.000 0.448 105 P HA 0.113 nan 4.420 nan 0.000 0.274 105 P C -0.856 176.456 177.300 0.019 0.000 1.246 105 P CA -0.586 62.523 63.100 0.014 0.000 0.795 105 P CB 0.583 32.291 31.700 0.014 0.000 1.006 106 V N 2.002 121.926 119.914 0.018 0.000 2.370 106 V HA 0.351 4.471 4.120 0.001 0.000 0.279 106 V C 0.611 176.727 176.094 0.037 0.000 1.029 106 V CA -0.501 61.815 62.300 0.027 0.000 0.870 106 V CB 0.673 32.509 31.823 0.021 0.000 0.984 106 V HN 0.444 nan 8.190 nan 0.000 0.451 107 R N 4.323 124.854 120.500 0.052 0.000 2.265 107 R HA 0.645 4.985 4.340 0.001 0.000 0.319 107 R C -1.573 174.786 176.300 0.098 0.000 1.006 107 R CA -0.669 55.472 56.100 0.068 0.000 0.880 107 R CB 0.991 31.330 30.300 0.064 0.000 1.077 107 R HN 0.573 nan 8.270 nan 0.000 0.454 108 L N 3.664 124.965 121.223 0.129 0.000 2.313 108 L HA 0.413 4.753 4.340 0.001 0.000 0.283 108 L C -0.489 176.537 176.870 0.260 0.000 1.013 108 L CA -0.026 54.931 54.840 0.196 0.000 0.816 108 L CB 1.793 43.986 42.059 0.223 0.000 1.236 108 L HN 0.603 nan 8.230 nan 0.000 0.419 109 Q N 2.401 122.329 119.800 0.213 0.000 2.305 109 Q HA 0.515 4.856 4.340 0.001 0.000 0.271 109 Q C -1.598 174.445 176.000 0.072 0.000 1.046 109 Q CA -0.731 55.160 55.803 0.147 0.000 0.798 109 Q CB 2.495 31.289 28.738 0.093 0.000 1.286 109 Q HN 0.405 nan 8.270 nan 0.000 0.435 110 V N 5.563 125.441 119.914 -0.060 0.000 2.387 110 V HA 0.072 4.193 4.120 0.001 0.000 0.260 110 V C 0.475 176.517 176.094 -0.086 0.000 1.054 110 V CA 0.188 62.411 62.300 -0.128 0.000 0.967 110 V CB 0.190 31.823 31.823 -0.317 0.000 1.036 110 V HN 0.984 nan 8.190 nan 0.000 0.481 111 D N 4.025 124.404 120.400 -0.035 0.000 3.927 111 D HA -0.284 4.357 4.640 0.001 0.000 0.142 111 D C 0.881 177.157 176.300 -0.039 0.000 0.830 111 D CA 2.067 56.039 54.000 -0.046 0.000 1.091 111 D CB -0.121 40.632 40.800 -0.078 0.000 0.495 111 D HN 0.793 nan 8.370 nan 0.000 0.489 112 E N 0.970 121.139 120.200 -0.052 0.000 2.693 112 E HA 0.381 4.731 4.350 0.001 0.000 0.214 112 E C 0.793 177.368 176.600 -0.041 0.000 0.990 112 E CA 0.189 56.566 56.400 -0.038 0.000 1.047 112 E CB 1.009 30.686 29.700 -0.040 0.000 1.039 112 E HN 0.326 nan 8.360 nan 0.000 0.475 113 G N 0.982 109.747 108.800 -0.058 0.000 2.508 113 G HA2 0.038 3.998 3.960 0.001 0.000 0.278 113 G HA3 0.038 3.998 3.960 0.001 0.000 0.278 113 G C 0.592 175.461 174.900 -0.052 0.000 1.389 113 G CA -0.321 44.740 45.100 -0.065 0.000 1.050 113 G HN -0.027 nan 8.290 nan 0.000 0.522 114 K N -0.199 120.168 120.400 -0.056 0.000 2.426 114 K HA 0.246 4.566 4.320 0.001 0.000 0.193 114 K C 1.095 177.681 176.600 -0.023 0.000 1.028 114 K CA 0.260 56.530 56.287 -0.029 0.000 1.047 114 K CB 0.557 33.044 32.500 -0.022 0.000 0.821 114 K HN 0.338 nan 8.250 nan 0.000 0.513 115 A N 2.116 124.877 122.820 -0.098 0.000 2.666 115 A HA 0.233 4.554 4.320 0.001 0.000 0.301 115 A C -0.264 177.364 177.584 0.074 0.000 1.470 115 A CA -0.093 51.853 52.037 -0.151 0.000 1.159 115 A CB -0.230 18.394 19.000 -0.628 0.000 1.116 115 A HN -0.029 nan 8.150 nan 0.000 0.548 116 V N 4.704 124.760 119.914 0.237 0.000 2.409 116 V HA 0.390 4.511 4.120 0.001 0.000 0.291 116 V C -0.073 176.186 176.094 0.274 0.000 1.020 116 V CA -0.291 62.163 62.300 0.257 0.000 0.848 116 V CB 1.479 33.379 31.823 0.127 0.000 0.990 116 V HN 0.733 nan 8.190 nan 0.000 0.430 117 I N 3.795 124.507 120.570 0.237 0.000 2.441 117 I HA 0.473 4.643 4.170 0.001 0.000 0.295 117 I C -0.084 176.062 176.117 0.048 0.000 0.994 117 I CA -0.387 60.947 61.300 0.057 0.000 1.144 117 I CB 2.060 39.972 38.000 -0.146 0.000 1.314 117 I HN 0.622 nan 8.210 nan 0.000 0.445 118 E N 4.135 124.347 120.200 0.021 0.000 2.155 118 E HA 0.450 4.800 4.350 0.001 0.000 0.264 118 E C -0.981 175.614 176.600 -0.008 0.000 0.886 118 E CA -0.229 56.181 56.400 0.017 0.000 0.752 118 E CB 1.933 31.648 29.700 0.023 0.000 1.133 118 E HN 0.578 nan 8.360 nan 0.000 0.414 119 T N 1.410 115.957 114.554 -0.011 0.000 2.716 119 T HA 0.835 5.186 4.350 0.001 0.000 0.286 119 T C -0.653 174.038 174.700 -0.014 0.000 1.052 119 T CA -0.304 61.780 62.100 -0.027 0.000 1.024 119 T CB 1.614 70.447 68.868 -0.058 0.000 1.349 119 T HN 0.484 nan 8.240 nan 0.000 0.525 120 G N 0.285 109.073 108.800 -0.019 0.000 2.733 120 G HA2 0.656 4.617 3.960 0.001 0.000 0.288 120 G HA3 0.656 4.617 3.960 0.001 0.000 0.288 120 G C -1.060 173.832 174.900 -0.013 0.000 1.373 120 G CA -0.917 44.177 45.100 -0.010 0.000 0.895 120 G HN 0.869 nan 8.290 nan 0.000 0.479 121 I N 0.695 121.261 120.570 -0.005 0.000 2.618 121 I HA 0.120 4.291 4.170 0.001 0.000 0.284 121 I C 1.762 177.875 176.117 -0.006 0.000 1.146 121 I CA -0.053 61.244 61.300 -0.005 0.000 1.425 121 I CB 1.443 39.446 38.000 0.005 0.000 1.383 121 I HN 0.694 nan 8.210 nan 0.000 0.562 122 R N 3.441 123.934 120.500 -0.011 0.000 2.090 122 R HA 0.081 4.422 4.340 0.001 0.000 0.219 122 R C 0.541 176.840 176.300 -0.003 0.000 1.100 122 R CA 0.920 57.013 56.100 -0.011 0.000 0.991 122 R CB 0.439 30.727 30.300 -0.020 0.000 0.893 122 R HN 0.758 nan 8.270 nan 0.000 0.443 123 T N -1.764 112.790 114.554 0.001 0.000 2.733 123 T HA 0.427 4.778 4.350 0.001 0.000 0.312 123 T C -1.827 172.889 174.700 0.026 0.000 1.590 123 T CA -0.830 61.278 62.100 0.014 0.000 1.005 123 T CB 1.102 69.974 68.868 0.008 0.000 1.528 123 T HN 0.202 nan 8.240 nan 0.000 0.496 124 c N 2.412 121.045 118.600 0.056 0.000 2.561 124 c HA 0.950 5.520 4.570 0.001 0.000 0.319 124 c C 0.165 174.323 174.090 0.114 0.000 1.198 124 c CA -0.706 55.683 56.329 0.099 0.000 1.665 124 c CB 0.592 43.224 42.510 0.204 0.000 2.258 124 c HN 0.846 nan 8.230 nan 0.000 0.493 125 V N -0.182 119.802 119.914 0.116 0.000 3.155 125 V HA 0.638 4.759 4.120 0.001 0.000 0.313 125 V C -2.397 173.820 176.094 0.205 0.000 1.162 125 V CA -1.915 60.449 62.300 0.106 0.000 1.048 125 V CB 0.788 32.632 31.823 0.035 0.000 1.092 125 V HN 0.533 nan 8.190 nan 0.000 0.447 126 P HA -0.119 nan 4.420 nan 0.000 0.217 126 P C 1.378 178.796 177.300 0.197 0.000 1.148 126 P CA 2.338 65.582 63.100 0.240 0.000 0.828 126 P CB -0.001 31.767 31.700 0.113 0.000 0.783 127 A N -1.562 121.279 122.820 0.036 0.000 2.119 127 A HA 0.404 4.725 4.320 0.001 0.000 0.217 127 A C 1.242 178.664 177.584 -0.269 0.000 1.153 127 A CA 1.373 53.365 52.037 -0.075 0.000 0.692 127 A CB -0.778 18.183 19.000 -0.065 0.000 0.799 127 A HN 0.370 nan 8.150 nan 0.000 0.458 128 G N -2.668 105.883 108.800 -0.415 0.000 2.302 128 G HA2 0.157 4.118 3.960 0.001 0.000 0.276 128 G HA3 0.157 4.118 3.960 0.001 0.000 0.276 128 G C -0.827 173.859 174.900 -0.356 0.000 1.316 128 G CA -0.378 44.248 45.100 -0.790 0.000 0.988 128 G HN 0.530 nan 8.290 nan 0.000 0.479 129 c N 0.999 119.432 118.600 -0.279 0.000 2.330 129 c HA 0.670 5.241 4.570 0.001 0.000 0.344 129 c C 0.526 174.573 174.090 -0.073 0.000 1.273 129 c CA -0.677 55.597 56.329 -0.092 0.000 1.879 129 c CB -0.204 42.286 42.510 -0.034 0.000 2.376 129 c HN 0.500 nan 8.230 nan 0.000 0.534 130 I N 4.241 124.787 120.570 -0.041 0.000 2.315 130 I HA 0.300 4.471 4.170 0.001 0.000 0.291 130 I C -0.047 176.053 176.117 -0.028 0.000 1.006 130 I CA -0.121 61.156 61.300 -0.038 0.000 1.265 130 I CB 0.927 38.907 38.000 -0.034 0.000 1.387 130 I HN 0.309 nan 8.210 nan 0.000 0.475 131 V N 8.956 128.853 119.914 -0.027 0.000 2.313 131 V HA 0.305 4.426 4.120 0.001 0.000 0.278 131 V C -2.257 173.812 176.094 -0.041 0.000 1.017 131 V CA -1.730 60.554 62.300 -0.027 0.000 0.823 131 V CB 1.540 33.354 31.823 -0.014 0.000 1.010 131 V HN 0.569 nan 8.190 nan 0.000 0.443 132 P HA 0.418 nan 4.420 nan 0.000 0.276 132 P C -0.695 176.524 177.300 -0.135 0.000 1.230 132 P CA -0.019 63.031 63.100 -0.083 0.000 0.776 132 P CB 0.582 32.238 31.700 -0.074 0.000 0.888 133 I N -0.182 120.262 120.570 -0.210 0.000 2.582 133 I HA 0.667 4.838 4.170 0.001 0.000 0.292 133 I C -1.049 174.733 176.117 -0.558 0.000 1.066 133 I CA -1.233 59.817 61.300 -0.416 0.000 1.053 133 I CB 2.495 40.196 38.000 -0.498 0.000 1.241 133 I HN -0.078 nan 8.210 nan 0.000 0.421 134 V N 5.716 125.262 119.914 -0.613 0.000 2.483 134 V HA 0.488 4.609 4.120 0.001 0.000 0.297 134 V C -0.795 174.984 176.094 -0.525 0.000 1.027 134 V CA -0.336 61.680 62.300 -0.473 0.000 0.855 134 V CB 1.710 33.402 31.823 -0.219 0.000 0.995 134 V HN 0.541 nan 8.190 nan 0.000 0.424 135 F N 3.169 123.086 119.950 -0.055 0.000 2.427 135 F HA 0.491 5.018 4.527 -0.000 0.000 0.346 135 F C 0.618 176.432 175.800 0.023 0.000 1.120 135 F CA -0.964 57.004 58.000 -0.053 0.000 1.033 135 F CB 1.374 40.399 39.000 0.042 0.000 1.126 135 F HN 0.668 nan 8.300 nan 0.000 0.462 136 D N 2.041 122.572 120.400 0.219 0.000 2.398 136 D HA 0.127 4.768 4.640 0.001 0.000 0.247 136 D C 0.898 177.305 176.300 0.177 0.000 1.227 136 D CA -0.612 53.484 54.000 0.159 0.000 0.980 136 D CB 0.787 41.657 40.800 0.116 0.000 1.106 136 D HN 0.224 nan 8.370 nan 0.000 0.493 137 K N 0.514 120.984 120.400 0.116 0.000 2.113 137 K HA -0.187 4.134 4.320 0.001 0.000 0.208 137 K C 1.496 178.145 176.600 0.080 0.000 1.047 137 K CA 1.442 57.783 56.287 0.089 0.000 0.928 137 K CB -0.720 31.815 32.500 0.057 0.000 0.716 137 K HN 0.533 nan 8.250 nan 0.000 0.446 138 N N -0.342 118.410 118.700 0.087 0.000 2.270 138 N HA -0.134 4.607 4.740 0.001 0.000 0.181 138 N C 1.828 177.367 175.510 0.049 0.000 1.016 138 N CA 0.458 53.542 53.050 0.056 0.000 0.870 138 N CB -0.159 38.360 38.487 0.053 0.000 0.979 138 N HN 0.132 nan 8.380 nan 0.000 0.431 139 Y N 1.438 121.743 120.300 0.009 0.000 2.263 139 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 139 Y C 2.176 177.993 175.900 -0.137 0.000 1.130 139 Y CA 0.788 58.869 58.100 -0.031 0.000 1.179 139 Y CB -0.226 38.282 38.460 0.079 0.000 0.998 139 Y HN -0.183 nan 8.280 nan 0.000 0.532 140 V N -0.014 119.975 119.914 0.126 0.000 2.287 140 V HA -0.391 3.729 4.120 0.001 0.000 0.248 140 V C 2.568 178.630 176.094 -0.053 0.000 1.053 140 V CA 1.933 64.255 62.300 0.036 0.000 1.027 140 V CB -1.465 30.435 31.823 0.129 0.000 0.646 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N -0.293 122.502 122.820 -0.041 0.000 1.933 141 A HA -0.111 4.210 4.320 0.001 0.000 0.218 141 A C 2.388 179.888 177.584 -0.139 0.000 1.175 141 A CA 2.083 54.079 52.037 -0.068 0.000 0.628 141 A CB -0.678 18.296 19.000 -0.042 0.000 0.814 141 A HN 0.593 nan 8.150 nan 0.000 0.444 142 A N -0.831 121.860 122.820 -0.216 0.000 1.930 142 A HA 0.067 4.387 4.320 0.001 0.000 0.217 142 A C 1.958 179.326 177.584 -0.361 0.000 1.175 142 A CA 1.472 53.330 52.037 -0.299 0.000 0.627 142 A CB -0.440 18.301 19.000 -0.432 0.000 0.815 142 A HN 0.375 nan 8.150 nan 0.000 0.443 143 L N 0.055 120.995 121.223 -0.473 0.000 2.083 143 L HA -0.107 4.234 4.340 0.001 0.000 0.209 143 L C 2.547 179.079 176.870 -0.564 0.000 1.083 143 L CA 1.664 56.081 54.840 -0.706 0.000 0.752 143 L CB -1.010 40.341 42.059 -1.179 0.000 0.899 143 L HN 0.385 nan 8.230 nan 0.000 0.433 144 R N -1.085 119.245 120.500 -0.285 0.000 2.092 144 R HA -0.052 4.289 4.340 0.001 0.000 0.231 144 R C 1.947 178.195 176.300 -0.087 0.000 1.119 144 R CA 1.243 57.294 56.100 -0.081 0.000 0.970 144 R CB -0.342 29.950 30.300 -0.015 0.000 0.864 144 R HN 0.343 nan 8.270 nan 0.000 0.440 145 A N 0.719 123.466 122.820 -0.122 0.000 2.195 145 A HA 0.216 4.537 4.320 0.001 0.000 0.210 145 A C 1.063 178.589 177.584 -0.097 0.000 1.165 145 A CA 0.350 52.332 52.037 -0.092 0.000 0.806 145 A CB 0.160 19.106 19.000 -0.090 0.000 0.847 145 A HN 0.314 nan 8.150 nan 0.000 0.482 146 G N -1.109 107.608 108.800 -0.138 0.000 2.528 146 G HA2 0.440 4.400 3.960 0.001 0.000 0.289 146 G HA3 0.440 4.400 3.960 0.001 0.000 0.289 146 G C 0.415 175.285 174.900 -0.050 0.000 1.192 146 G CA -0.321 44.710 45.100 -0.115 0.000 0.921 146 G HN 0.232 nan 8.290 nan 0.000 0.512 147 K N -1.506 118.891 120.400 -0.005 0.000 2.306 147 K HA 0.161 4.481 4.320 0.001 0.000 0.200 147 K C 0.346 177.089 176.600 0.238 0.000 1.083 147 K CA 0.381 56.721 56.287 0.089 0.000 0.959 147 K CB 0.367 32.890 32.500 0.038 0.000 0.994 147 K HN 0.559 nan 8.250 nan 0.000 0.492 148 H N -0.317 118.716 119.070 -0.062 0.000 2.637 148 H HA 0.241 4.798 4.556 0.001 0.000 0.363 148 H C -1.612 173.719 175.328 0.006 0.000 1.131 148 H CA -1.087 54.942 56.048 -0.031 0.000 1.183 148 H CB 2.288 31.964 29.762 -0.144 0.000 1.637 148 H HN -0.125 nan 8.280 nan 0.000 0.531 149 L N 4.115 125.435 121.223 0.163 0.000 2.272 149 L HA 0.251 4.592 4.340 0.001 0.000 0.284 149 L C -0.349 176.652 176.870 0.217 0.000 1.045 149 L CA -0.326 54.603 54.840 0.150 0.000 0.842 149 L CB 0.055 42.198 42.059 0.141 0.000 1.224 149 L HN 0.409 nan 8.230 nan 0.000 0.430 150 K N 4.834 125.353 120.400 0.199 0.000 2.298 150 K HA 0.428 4.748 4.320 0.001 0.000 0.280 150 K C -1.032 175.675 176.600 0.179 0.000 1.032 150 K CA -0.634 55.784 56.287 0.219 0.000 0.958 150 K CB 0.943 33.541 32.500 0.164 0.000 0.978 150 K HN 0.346 nan 8.250 nan 0.000 0.472 151 L N 1.909 123.233 121.223 0.168 0.000 2.334 151 L HA 0.563 4.904 4.340 0.001 0.000 0.276 151 L C -0.226 176.701 176.870 0.095 0.000 1.014 151 L CA -0.687 54.225 54.840 0.119 0.000 0.815 151 L CB 1.294 43.407 42.059 0.089 0.000 1.268 151 L HN 0.748 nan 8.230 nan 0.000 0.428 152 A N 5.479 128.346 122.820 0.078 0.000 2.359 152 A HA 0.927 5.248 4.320 0.001 0.000 0.303 152 A C -0.503 177.109 177.584 0.047 0.000 1.066 152 A CA -0.474 51.600 52.037 0.061 0.000 0.730 152 A CB 1.541 20.578 19.000 0.061 0.000 1.211 152 A HN 0.766 nan 8.150 nan 0.000 0.439 153 M N 0.088 119.710 119.600 0.038 0.000 2.843 153 M HA 0.718 5.198 4.480 0.001 0.000 0.273 153 M C -1.178 175.138 176.300 0.027 0.000 1.286 153 M CA -0.548 54.770 55.300 0.030 0.000 0.807 153 M CB 1.771 34.386 32.600 0.024 0.000 1.684 153 M HN 0.318 nan 8.290 nan 0.000 0.458 154 T N 1.783 116.351 114.554 0.024 0.000 2.797 154 T HA 0.647 4.998 4.350 0.001 0.000 0.279 154 T C -0.179 174.535 174.700 0.023 0.000 0.991 154 T CA -0.526 61.588 62.100 0.023 0.000 0.979 154 T CB 1.176 70.057 68.868 0.021 0.000 0.943 154 T HN 0.493 nan 8.240 nan 0.000 0.444 155 I N 2.334 122.918 120.570 0.023 0.000 2.441 155 I HA 0.353 4.523 4.170 0.001 0.000 0.287 155 I C 0.906 177.037 176.117 0.023 0.000 1.049 155 I CA -0.699 60.616 61.300 0.025 0.000 1.381 155 I CB 0.865 38.879 38.000 0.024 0.000 1.409 155 I HN 0.686 nan 8.210 nan 0.000 0.523 156 A N 6.348 129.183 122.820 0.026 0.000 2.906 156 A HA 0.635 4.956 4.320 0.001 0.000 0.289 156 A C 0.248 177.843 177.584 0.018 0.000 1.675 156 A CA -0.003 52.047 52.037 0.022 0.000 1.372 156 A CB -0.655 18.359 19.000 0.024 0.000 1.091 156 A HN 0.827 nan 8.150 nan 0.000 0.579 157 A N 2.982 125.812 122.820 0.016 0.000 2.594 157 A HA 0.822 5.143 4.320 0.001 0.000 0.291 157 A C -3.156 174.434 177.584 0.011 0.000 1.105 157 A CA -1.647 50.398 52.037 0.013 0.000 0.694 157 A CB 0.746 19.755 19.000 0.015 0.000 1.291 157 A HN 0.368 nan 8.150 nan 0.000 0.410 158 P HA 0.333 nan 4.420 nan 0.000 0.260 158 P C 1.014 178.319 177.300 0.009 0.000 1.185 158 P CA 2.131 65.236 63.100 0.008 0.000 0.763 158 P CB 0.553 32.257 31.700 0.006 0.000 0.776 159 G N 2.634 111.440 108.800 0.009 0.000 2.258 159 G HA2 -0.273 3.688 3.960 0.001 0.000 0.233 159 G HA3 -0.273 3.688 3.960 0.001 0.000 0.233 159 G C 0.063 174.970 174.900 0.011 0.000 1.006 159 G CA 0.045 45.150 45.100 0.010 0.000 0.620 159 G HN 0.564 nan 8.290 nan 0.000 0.511 160 E N 0.123 120.330 120.200 0.012 0.000 2.291 160 E HA -0.147 4.204 4.350 0.001 0.000 0.181 160 E C -2.293 174.316 176.600 0.016 0.000 1.480 160 E CA 0.577 56.985 56.400 0.014 0.000 0.674 160 E CB -0.988 28.720 29.700 0.013 0.000 1.108 160 E HN 0.575 nan 8.360 nan 0.000 0.357 161 P HA 0.187 nan 4.420 nan 0.000 0.275 161 P C -2.388 174.924 177.300 0.020 0.000 1.228 161 P CA -1.278 61.833 63.100 0.018 0.000 0.786 161 P CB 0.343 32.053 31.700 0.017 0.000 0.927 162 P HA 0.202 nan 4.420 nan 0.000 0.277 162 P C -1.118 176.198 177.300 0.027 0.000 1.240 162 P CA -0.254 62.861 63.100 0.025 0.000 0.798 162 P CB 0.638 32.354 31.700 0.027 0.000 0.979 163 L N 3.372 124.612 121.223 0.029 0.000 2.318 163 L HA 0.425 4.766 4.340 0.001 0.000 0.277 163 L C 0.338 177.231 176.870 0.039 0.000 1.008 163 L CA 0.169 55.027 54.840 0.029 0.000 0.846 163 L CB 0.328 42.400 42.059 0.021 0.000 1.220 163 L HN 0.169 nan 8.230 nan 0.000 0.423 164 N N 1.525 120.255 118.700 0.050 0.000 2.159 164 N HA 0.054 4.794 4.740 0.001 0.000 0.217 164 N C 0.186 175.757 175.510 0.101 0.000 1.223 164 N CA 0.375 53.466 53.050 0.069 0.000 0.896 164 N CB 0.537 39.061 38.487 0.062 0.000 1.064 164 N HN 0.713 nan 8.380 nan 0.000 0.518 165 D N -0.249 120.207 120.400 0.093 0.000 2.339 165 D HA 0.040 4.681 4.640 0.001 0.000 0.217 165 D C 0.247 176.628 176.300 0.134 0.000 1.050 165 D CA -0.107 53.978 54.000 0.141 0.000 0.856 165 D CB 0.138 41.001 40.800 0.106 0.000 0.922 165 D HN -0.057 nan 8.370 nan 0.000 0.518 166 L N 0.947 122.201 121.223 0.051 0.000 2.357 166 L HA 0.524 4.865 4.340 0.001 0.000 0.273 166 L C -0.236 176.657 176.870 0.038 0.000 1.080 166 L CA -0.741 54.033 54.840 -0.111 0.000 0.803 166 L CB 0.668 42.669 42.059 -0.097 0.000 1.174 166 L HN 0.086 nan 8.230 nan 0.000 0.443 167 F N 0.171 120.132 119.950 0.019 0.000 2.741 167 F HA 0.776 5.303 4.527 0.001 0.000 0.313 167 F C -1.193 174.582 175.800 -0.042 0.000 1.153 167 F CA -1.352 56.652 58.000 0.006 0.000 0.931 167 F CB 1.092 40.100 39.000 0.014 0.000 1.335 167 F HN 0.005 nan 8.300 nan 0.000 0.460 168 V N 1.837 121.894 119.914 0.238 0.000 2.448 168 V HA 0.379 4.499 4.120 0.001 0.000 0.295 168 V C -0.516 175.683 176.094 0.175 0.000 1.025 168 V CA -0.718 61.684 62.300 0.169 0.000 0.859 168 V CB 1.492 33.441 31.823 0.210 0.000 0.988 168 V HN 0.784 nan 8.190 nan 0.000 0.431 169 Q N 3.693 123.563 119.800 0.116 0.000 2.304 169 Q HA 0.370 4.711 4.340 0.001 0.000 0.260 169 Q C 0.270 176.467 176.000 0.329 0.000 0.965 169 Q CA -0.113 55.728 55.803 0.064 0.000 0.898 169 Q CB 1.275 30.035 28.738 0.037 0.000 1.196 169 Q HN 0.649 nan 8.270 nan 0.000 0.402 170 L N 1.541 122.946 121.223 0.304 0.000 2.667 170 L HA 0.129 4.469 4.340 0.001 0.000 0.232 170 L C 0.698 177.775 176.870 0.345 0.000 1.138 170 L CA -0.223 54.850 54.840 0.389 0.000 0.921 170 L CB 0.007 42.115 42.059 0.082 0.000 1.180 170 L HN 0.649 nan 8.230 nan 0.000 0.487 171 N N 1.602 120.494 118.700 0.319 0.000 2.429 171 N HA 0.004 4.745 4.740 0.001 0.000 0.271 171 N C 1.004 176.723 175.510 0.349 0.000 1.272 171 N CA 1.280 54.482 53.050 0.253 0.000 0.921 171 N CB 0.767 39.364 38.487 0.183 0.000 1.128 171 N HN 0.403 nan 8.380 nan 0.000 0.481 172 G N 3.898 112.842 108.800 0.240 0.000 2.179 172 G HA2 -0.306 3.655 3.960 0.001 0.000 0.220 172 G HA3 -0.306 3.655 3.960 0.001 0.000 0.220 172 G C 0.519 175.446 174.900 0.046 0.000 0.990 172 G CA 0.174 45.406 45.100 0.219 0.000 0.646 172 G HN 0.606 nan 8.290 nan 0.000 0.517 173 F N 1.990 121.771 119.950 -0.282 0.000 2.095 173 F HA 0.019 4.546 4.527 0.001 0.000 0.298 173 F C 2.641 178.201 175.800 -0.400 0.000 1.104 173 F CA 2.686 60.284 58.000 -0.671 0.000 1.232 173 F CB -0.257 38.358 39.000 -0.642 0.000 0.987 173 F HN 0.222 nan 8.300 nan 0.000 0.475 174 S N 0.243 115.958 115.700 0.025 0.000 2.356 174 S HA -0.209 4.261 4.470 0.001 0.000 0.223 174 S C 1.878 176.383 174.600 -0.159 0.000 1.032 174 S CA 1.681 59.866 58.200 -0.024 0.000 1.005 174 S CB -0.470 62.739 63.200 0.016 0.000 0.867 174 S HN 0.458 nan 8.310 nan 0.000 0.449 175 N N 1.513 120.125 118.700 -0.146 0.000 2.188 175 N HA 0.034 4.774 4.740 0.001 0.000 0.184 175 N C 1.739 176.905 175.510 -0.573 0.000 1.018 175 N CA 1.221 54.132 53.050 -0.232 0.000 0.858 175 N CB -0.669 37.797 38.487 -0.034 0.000 0.989 175 N HN 0.466 nan 8.380 nan 0.000 0.426 176 A N 0.626 123.137 122.820 -0.516 0.000 1.929 176 A HA -0.032 4.289 4.320 0.001 0.000 0.216 176 A C 2.171 179.439 177.584 -0.526 0.000 1.176 176 A CA 0.728 52.408 52.037 -0.595 0.000 0.628 176 A CB -0.535 18.296 19.000 -0.281 0.000 0.816 176 A HN 0.203 nan 8.150 nan 0.000 0.444 177 L N 0.427 121.323 121.223 -0.544 0.000 2.093 177 L HA -0.112 4.229 4.340 0.001 0.000 0.208 177 L C 1.753 178.455 176.870 -0.281 0.000 1.085 177 L CA 1.910 56.491 54.840 -0.431 0.000 0.755 177 L CB -0.829 40.960 42.059 -0.450 0.000 0.904 177 L HN 0.304 nan 8.230 nan 0.000 0.435 178 N N -0.138 118.397 118.700 -0.274 0.000 2.149 178 N HA -0.223 4.518 4.740 0.001 0.000 0.188 178 N C 1.994 177.374 175.510 -0.217 0.000 1.019 178 N CA 1.205 54.131 53.050 -0.207 0.000 0.857 178 N CB -0.345 38.032 38.487 -0.184 0.000 0.997 178 N HN 0.230 nan 8.380 nan 0.000 0.426 179 R N 0.729 121.027 120.500 -0.336 0.000 2.092 179 R HA 0.064 4.405 4.340 0.001 0.000 0.231 179 R C 1.828 178.029 176.300 -0.166 0.000 1.119 179 R CA 0.748 56.681 56.100 -0.279 0.000 0.970 179 R CB -0.807 29.205 30.300 -0.480 0.000 0.864 179 R HN 0.091 nan 8.270 nan 0.000 0.440 180 L N 0.209 121.323 121.223 -0.180 0.000 2.083 180 L HA -0.037 4.303 4.340 0.001 0.000 0.209 180 L C 2.110 178.934 176.870 -0.076 0.000 1.083 180 L CA 1.565 56.339 54.840 -0.109 0.000 0.752 180 L CB -0.441 41.546 42.059 -0.120 0.000 0.899 180 L HN 0.225 nan 8.230 nan 0.000 0.433 181 I N -1.144 119.373 120.570 -0.089 0.000 2.226 181 I HA -0.303 3.868 4.170 0.001 0.000 0.245 181 I C 2.520 178.609 176.117 -0.046 0.000 1.100 181 I CA 1.219 62.483 61.300 -0.059 0.000 1.374 181 I CB -0.549 37.415 38.000 -0.061 0.000 1.057 181 I HN 0.226 nan 8.210 nan 0.000 0.413 182 A N 0.608 123.394 122.820 -0.057 0.000 1.972 182 A HA -0.120 4.200 4.320 0.001 0.000 0.219 182 A C 2.260 179.829 177.584 -0.026 0.000 1.169 182 A CA 1.342 53.355 52.037 -0.040 0.000 0.635 182 A CB -0.732 18.241 19.000 -0.044 0.000 0.810 182 A HN 0.403 nan 8.150 nan 0.000 0.446 183 L N -1.051 120.155 121.223 -0.029 0.000 2.313 183 L HA -0.129 4.212 4.340 0.001 0.000 0.214 183 L C 2.743 179.609 176.870 -0.006 0.000 1.119 183 L CA 0.752 55.584 54.840 -0.014 0.000 0.809 183 L CB -0.294 41.757 42.059 -0.014 0.000 0.933 183 L HN 0.469 nan 8.230 nan 0.000 0.449 184 Q N 0.061 119.855 119.800 -0.010 0.000 2.119 184 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 184 Q C 2.047 178.046 176.000 -0.002 0.000 0.972 184 Q CA 1.266 57.067 55.803 -0.003 0.000 0.847 184 Q CB 0.137 28.873 28.738 -0.004 0.000 0.903 184 Q HN 0.466 nan 8.270 nan 0.000 0.433 185 K N 0.377 120.773 120.400 -0.006 0.000 2.217 185 K HA -0.046 4.275 4.320 0.001 0.000 0.202 185 K C 0.681 177.280 176.600 -0.001 0.000 1.051 185 K CA 0.523 56.807 56.287 -0.004 0.000 0.952 185 K CB 0.134 32.629 32.500 -0.007 0.000 0.736 185 K HN 0.232 nan 8.250 nan 0.000 0.453 186 E N 0.000 120.199 120.200 -0.001 0.000 2.725 186 E HA 0.000 4.351 4.350 0.001 0.000 0.291 186 E CA 0.000 56.401 56.400 0.002 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