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 1yfp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TFXXXLQCFA RYPDHMKRHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE YQSALSKDPN EKRDHMVLLE FVTAAGI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 3 K CB 0.000 nan 32.500 nan 0.000 1.064 4 G N 2.034 110.844 108.800 0.016 0.000 2.469 4 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 4 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 4 G C 1.681 176.707 174.900 0.211 0.000 1.136 4 G CA 2.270 47.428 45.100 0.096 0.000 0.759 4 G HN 0.691 nan 8.290 nan 0.000 0.562 5 E N 0.268 120.536 120.200 0.114 0.000 2.160 5 E HA -0.060 4.290 4.350 0.000 0.000 0.195 5 E C 2.669 179.373 176.600 0.173 0.000 0.991 5 E CA 1.649 58.129 56.400 0.134 0.000 0.810 5 E CB -1.318 28.393 29.700 0.019 0.000 0.742 5 E HN 0.833 nan 8.360 nan 0.000 0.466 6 E N 0.837 121.086 120.200 0.081 0.000 2.204 6 E HA -0.073 4.277 4.350 0.000 0.000 0.195 6 E C 1.981 178.582 176.600 0.003 0.000 0.990 6 E CA 1.326 57.746 56.400 0.033 0.000 0.821 6 E CB -0.765 28.927 29.700 -0.014 0.000 0.750 6 E HN 0.250 nan 8.360 nan 0.000 0.477 7 L N -0.976 120.226 121.223 -0.035 0.000 2.265 7 L HA 0.070 4.410 4.340 0.000 0.000 0.215 7 L C 1.168 177.830 176.870 -0.346 0.000 1.117 7 L CA 1.271 55.934 54.840 -0.295 0.000 0.782 7 L CB -0.624 41.122 42.059 -0.522 0.000 0.914 7 L HN 0.449 nan 8.230 nan 0.000 0.441 8 F N -1.806 118.169 119.950 0.042 0.000 2.684 8 F HA 0.271 4.798 4.527 0.000 0.000 0.298 8 F C 2.071 177.924 175.800 0.087 0.000 1.120 8 F CA 0.521 58.569 58.000 0.080 0.000 1.332 8 F CB -1.129 37.882 39.000 0.018 0.000 0.986 8 F HN -0.007 nan 8.300 nan 0.000 0.524 9 T N -0.699 113.961 114.554 0.176 0.000 2.833 9 T HA 0.229 4.579 4.350 0.000 0.000 0.269 9 T C 1.505 176.291 174.700 0.144 0.000 1.054 9 T CA 1.574 63.755 62.100 0.134 0.000 1.135 9 T CB -0.326 68.588 68.868 0.076 0.000 0.869 9 T HN 0.342 nan 8.240 nan 0.000 0.466 10 G N -0.702 108.185 108.800 0.145 0.000 3.257 10 G HA2 0.528 4.488 3.960 0.000 0.000 0.205 10 G HA3 0.528 4.488 3.960 0.000 0.000 0.205 10 G C -1.045 173.968 174.900 0.189 0.000 1.234 10 G CA -0.128 45.061 45.100 0.149 0.000 0.918 10 G HN 0.156 nan 8.290 nan 0.000 0.602 11 V N 0.461 120.462 119.914 0.144 0.000 2.508 11 V HA 0.386 4.506 4.120 0.000 0.000 0.281 11 V C -0.055 176.119 176.094 0.132 0.000 1.041 11 V CA -0.188 62.192 62.300 0.134 0.000 1.016 11 V CB 0.947 32.810 31.823 0.067 0.000 0.984 11 V HN 0.374 nan 8.190 nan 0.000 0.478 12 V N 7.739 127.764 119.914 0.185 0.000 2.555 12 V HA 0.446 4.566 4.120 0.000 0.000 0.302 12 V C -2.412 173.730 176.094 0.078 0.000 1.038 12 V CA -2.046 60.365 62.300 0.186 0.000 0.887 12 V CB 2.129 34.165 31.823 0.355 0.000 0.991 12 V HN 0.726 nan 8.190 nan 0.000 0.434 13 P HA 0.530 nan 4.420 nan 0.000 0.286 13 P C -0.959 176.324 177.300 -0.029 0.000 1.269 13 P CA -0.146 62.946 63.100 -0.014 0.000 0.787 13 P CB 0.882 32.580 31.700 -0.005 0.000 0.920 14 I N 3.037 123.560 120.570 -0.079 0.000 2.646 14 I HA 0.477 4.647 4.170 0.000 0.000 0.299 14 I C -0.244 175.823 176.117 -0.083 0.000 1.036 14 I CA -0.861 60.393 61.300 -0.076 0.000 1.074 14 I CB 2.005 39.938 38.000 -0.111 0.000 1.258 14 I HN 0.122 nan 8.210 nan 0.000 0.430 15 L N 5.949 127.140 121.223 -0.053 0.000 2.386 15 L HA 0.726 5.066 4.340 0.000 0.000 0.271 15 L C -1.318 175.553 176.870 0.003 0.000 0.993 15 L CA -0.533 54.281 54.840 -0.043 0.000 0.819 15 L CB 1.985 44.026 42.059 -0.030 0.000 1.294 15 L HN 0.297 nan 8.230 nan 0.000 0.414 16 V N 1.929 121.854 119.914 0.019 0.000 2.588 16 V HA 0.584 4.704 4.120 0.000 0.000 0.304 16 V C -0.808 175.363 176.094 0.128 0.000 1.042 16 V CA -0.673 61.699 62.300 0.121 0.000 0.877 16 V CB 1.982 33.963 31.823 0.263 0.000 0.996 16 V HN 0.633 nan 8.190 nan 0.000 0.425 17 E N 4.005 124.295 120.200 0.150 0.000 2.241 17 E HA 0.652 5.002 4.350 0.000 0.000 0.263 17 E C -1.145 175.554 176.600 0.165 0.000 0.882 17 E CA -0.485 55.996 56.400 0.134 0.000 0.769 17 E CB 2.596 32.343 29.700 0.078 0.000 1.185 17 E HN 0.694 nan 8.360 nan 0.000 0.415 18 L N 1.386 122.724 121.223 0.191 0.000 2.385 18 L HA 0.763 5.103 4.340 0.000 0.000 0.273 18 L C -0.567 176.316 176.870 0.022 0.000 0.990 18 L CA -0.138 54.796 54.840 0.157 0.000 0.821 18 L CB 1.664 43.922 42.059 0.330 0.000 1.279 18 L HN 0.747 nan 8.230 nan 0.000 0.412 19 D N 3.265 123.616 120.400 -0.081 0.000 2.344 19 D HA 0.685 5.325 4.640 0.000 0.000 0.239 19 D C -0.198 175.874 176.300 -0.381 0.000 1.064 19 D CA 0.145 54.025 54.000 -0.201 0.000 0.829 19 D CB 1.950 42.677 40.800 -0.122 0.000 1.129 19 D HN 0.902 nan 8.370 nan 0.000 0.506 20 G N -0.061 108.262 108.800 -0.795 0.000 2.605 20 G HA2 0.594 4.555 3.960 0.000 0.000 0.296 20 G HA3 0.594 4.555 3.960 0.000 0.000 0.296 20 G C -1.611 172.779 174.900 -0.850 0.000 1.304 20 G CA -0.448 44.039 45.100 -1.022 0.000 0.941 20 G HN 0.521 nan 8.290 nan 0.000 0.475 21 D N -0.141 120.016 120.400 -0.405 0.000 2.613 21 D HA 0.370 5.010 4.640 0.000 0.000 0.230 21 D C -1.370 174.968 176.300 0.063 0.000 1.365 21 D CA -0.223 53.722 54.000 -0.093 0.000 0.976 21 D CB 1.935 42.694 40.800 -0.069 0.000 1.415 21 D HN 0.190 nan 8.370 nan 0.000 0.589 22 V N 4.569 124.617 119.914 0.223 0.000 2.376 22 V HA 0.327 4.447 4.120 0.000 0.000 0.287 22 V C 0.348 176.585 176.094 0.238 0.000 1.015 22 V CA -0.779 61.623 62.300 0.170 0.000 0.834 22 V CB 1.121 32.959 31.823 0.025 0.000 1.001 22 V HN 0.683 nan 8.190 nan 0.000 0.428 23 N N 4.076 122.922 118.700 0.243 0.000 2.735 23 N HA -0.214 4.526 4.740 0.000 0.000 0.248 23 N C 1.173 176.821 175.510 0.231 0.000 1.083 23 N CA 1.917 55.120 53.050 0.255 0.000 0.703 23 N CB -1.032 37.624 38.487 0.282 0.000 1.005 23 N HN 1.442 nan 8.380 nan 0.000 0.550 24 G N -2.286 106.599 108.800 0.143 0.000 2.241 24 G HA2 -0.340 3.620 3.960 0.000 0.000 0.244 24 G HA3 -0.340 3.620 3.960 0.000 0.000 0.244 24 G C -0.186 174.691 174.900 -0.039 0.000 0.998 24 G CA 0.379 45.489 45.100 0.017 0.000 0.621 24 G HN 0.676 nan 8.290 nan 0.000 0.519 25 H N 1.787 120.897 119.070 0.067 0.000 2.742 25 H HA 0.562 5.118 4.556 0.000 0.000 0.302 25 H C 0.561 175.995 175.328 0.177 0.000 1.069 25 H CA 0.130 56.236 56.048 0.096 0.000 1.446 25 H CB 0.786 30.592 29.762 0.073 0.000 1.462 25 H HN 0.242 nan 8.280 nan 0.000 0.499 26 K N 4.119 124.648 120.400 0.216 0.000 2.130 26 K HA 0.458 4.778 4.320 0.000 0.000 0.268 26 K C -0.724 176.028 176.600 0.253 0.000 0.983 26 K CA -0.580 55.779 56.287 0.120 0.000 0.893 26 K CB 1.421 33.931 32.500 0.016 0.000 1.066 26 K HN 0.566 nan 8.250 nan 0.000 0.450 27 F N -2.469 117.475 119.950 -0.010 0.000 2.741 27 F HA 0.560 5.087 4.527 0.000 0.000 0.313 27 F C -1.071 174.730 175.800 0.001 0.000 1.153 27 F CA -1.020 56.974 58.000 -0.010 0.000 0.931 27 F CB 1.440 40.417 39.000 -0.039 0.000 1.335 27 F HN 0.245 nan 8.300 nan 0.000 0.460 28 S N 0.617 116.439 115.700 0.204 0.000 2.549 28 S HA 0.853 5.323 4.470 0.000 0.000 0.280 28 S C -1.515 173.238 174.600 0.256 0.000 1.109 28 S CA -0.740 57.535 58.200 0.125 0.000 0.905 28 S CB 2.242 65.481 63.200 0.065 0.000 1.081 28 S HN 0.654 nan 8.310 nan 0.000 0.477 29 V N 1.585 121.653 119.914 0.258 0.000 2.841 29 V HA 0.703 4.823 4.120 0.000 0.000 0.310 29 V C -0.559 175.677 176.094 0.237 0.000 1.090 29 V CA -0.592 61.900 62.300 0.319 0.000 0.930 29 V CB 2.308 34.416 31.823 0.474 0.000 1.014 29 V HN 0.819 nan 8.190 nan 0.000 0.425 30 S N 1.278 117.098 115.700 0.199 0.000 2.521 30 S HA 0.893 5.363 4.470 0.000 0.000 0.295 30 S C 0.013 174.642 174.600 0.048 0.000 1.098 30 S CA -0.325 57.943 58.200 0.113 0.000 0.999 30 S CB 1.928 65.168 63.200 0.066 0.000 1.034 30 S HN 1.211 nan 8.310 nan 0.000 0.483 31 G N 0.985 109.758 108.800 -0.045 0.000 2.642 31 G HA2 0.743 4.703 3.960 0.000 0.000 0.293 31 G HA3 0.743 4.703 3.960 0.000 0.000 0.293 31 G C -1.344 173.361 174.900 -0.325 0.000 1.341 31 G CA -0.666 44.212 45.100 -0.370 0.000 0.916 31 G HN 0.728 nan 8.290 nan 0.000 0.474 32 E N -1.652 118.275 120.200 -0.454 0.000 2.407 32 E HA 0.887 5.238 4.350 0.000 0.000 0.279 32 E C -0.113 176.287 176.600 -0.334 0.000 1.012 32 E CA -0.295 55.928 56.400 -0.295 0.000 0.800 32 E CB 1.415 30.999 29.700 -0.193 0.000 1.276 32 E HN 2.469 nan 8.360 nan 0.000 0.452 33 G N -0.109 108.547 108.800 -0.241 0.000 2.336 33 G HA2 0.440 4.400 3.960 0.000 0.000 0.286 33 G HA3 0.440 4.400 3.960 0.000 0.000 0.286 33 G C -1.609 173.175 174.900 -0.195 0.000 1.269 33 G CA -0.389 44.573 45.100 -0.230 0.000 0.873 33 G HN 0.711 nan 8.290 nan 0.000 0.494 34 E N -1.252 118.820 120.200 -0.213 0.000 2.288 34 E HA 0.593 4.943 4.350 0.000 0.000 0.268 34 E C -0.447 175.951 176.600 -0.336 0.000 0.885 34 E CA -0.816 55.461 56.400 -0.205 0.000 0.767 34 E CB 2.481 32.099 29.700 -0.137 0.000 1.220 34 E HN 0.813 nan 8.360 nan 0.000 0.427 35 G N 1.084 109.623 108.800 -0.434 0.000 2.542 35 G HA2 0.418 4.378 3.960 0.000 0.000 0.311 35 G HA3 0.418 4.378 3.960 0.000 0.000 0.311 35 G C -1.423 173.454 174.900 -0.038 0.000 1.298 35 G CA -0.330 44.311 45.100 -0.765 0.000 0.973 35 G HN 0.380 nan 8.290 nan 0.000 0.487 36 D N 1.406 121.888 120.400 0.136 0.000 2.389 36 D HA 0.462 5.102 4.640 0.000 0.000 0.256 36 D C 1.075 177.626 176.300 0.419 0.000 1.239 36 D CA -0.146 54.052 54.000 0.330 0.000 0.925 36 D CB 1.423 42.371 40.800 0.246 0.000 1.145 36 D HN 0.362 nan 8.370 nan 0.000 0.542 37 A N 2.466 125.590 122.820 0.507 0.000 2.019 37 A HA -0.102 4.218 4.320 0.000 0.000 0.219 37 A C 1.949 179.654 177.584 0.203 0.000 1.164 37 A CA 1.482 53.721 52.037 0.336 0.000 0.644 37 A CB -0.294 18.837 19.000 0.218 0.000 0.805 37 A HN 0.548 nan 8.150 nan 0.000 0.449 38 T N -1.547 113.129 114.554 0.203 0.000 2.788 38 T HA -0.129 4.222 4.350 0.000 0.000 0.268 38 T C 1.383 175.988 174.700 -0.158 0.000 1.044 38 T CA 1.744 63.861 62.100 0.028 0.000 1.139 38 T CB -0.344 68.555 68.868 0.052 0.000 0.867 38 T HN 0.653 nan 8.240 nan 0.000 0.454 39 Y N 0.033 120.410 120.300 0.128 0.000 2.458 39 Y HA 0.378 4.929 4.550 0.000 0.000 0.254 39 Y C 1.800 177.793 175.900 0.155 0.000 1.120 39 Y CA -0.122 58.056 58.100 0.130 0.000 1.282 39 Y CB 0.312 38.865 38.460 0.154 0.000 1.109 39 Y HN 0.273 nan 8.280 nan 0.000 0.526 40 G N 1.552 110.511 108.800 0.265 0.000 2.246 40 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 40 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 40 G C -0.017 175.011 174.900 0.213 0.000 1.055 40 G CA 0.266 45.483 45.100 0.196 0.000 0.851 40 G HN 0.309 nan 8.290 nan 0.000 0.500 41 K N -0.493 120.019 120.400 0.187 0.000 2.270 41 K HA 0.784 5.105 4.320 0.000 0.000 0.255 41 K C -0.556 175.950 176.600 -0.157 0.000 0.936 41 K CA -0.982 55.273 56.287 -0.053 0.000 0.809 41 K CB 0.926 33.432 32.500 0.010 0.000 1.131 41 K HN 0.113 nan 8.250 nan 0.000 0.427 42 L N 2.066 123.118 121.223 -0.286 0.000 2.408 42 L HA 0.433 4.773 4.340 0.000 0.000 0.268 42 L C -0.889 175.819 176.870 -0.270 0.000 0.986 42 L CA -0.491 54.176 54.840 -0.288 0.000 0.820 42 L CB 2.482 44.406 42.059 -0.224 0.000 1.303 42 L HN 0.592 nan 8.230 nan 0.000 0.411 43 T N 3.896 118.302 114.554 -0.247 0.000 2.847 43 T HA 0.736 5.086 4.350 0.000 0.000 0.291 43 T C -0.898 173.674 174.700 -0.214 0.000 0.998 43 T CA -0.460 61.517 62.100 -0.206 0.000 0.967 43 T CB 1.167 69.924 68.868 -0.185 0.000 0.954 43 T HN 0.064 nan 8.240 nan 0.000 0.441 44 L N 2.492 123.595 121.223 -0.200 0.000 2.350 44 L HA 0.697 5.037 4.340 0.000 0.000 0.260 44 L C -0.256 176.352 176.870 -0.436 0.000 1.015 44 L CA -0.991 53.631 54.840 -0.362 0.000 0.821 44 L CB 2.185 44.027 42.059 -0.362 0.000 1.370 44 L HN 0.595 nan 8.230 nan 0.000 0.416 45 K N 1.076 121.054 120.400 -0.702 0.000 2.471 45 K HA 0.701 5.021 4.320 0.000 0.000 0.252 45 K C -1.861 174.219 176.600 -0.867 0.000 0.938 45 K CA -0.296 55.660 56.287 -0.550 0.000 0.796 45 K CB 1.425 33.750 32.500 -0.291 0.000 1.161 45 K HN 0.276 nan 8.250 nan 0.000 0.425 46 F N 3.981 123.803 119.950 -0.213 0.000 2.508 46 F HA 0.561 5.088 4.527 0.000 0.000 0.325 46 F C -0.296 175.463 175.800 -0.068 0.000 1.090 46 F CA -0.945 56.929 58.000 -0.209 0.000 0.945 46 F CB 1.527 40.319 39.000 -0.346 0.000 1.156 46 F HN 0.260 nan 8.300 nan 0.000 0.463 47 I N 2.096 122.824 120.570 0.264 0.000 2.498 47 I HA 0.305 4.475 4.170 0.000 0.000 0.290 47 I C -0.997 175.372 176.117 0.420 0.000 1.032 47 I CA -0.436 61.045 61.300 0.303 0.000 1.073 47 I CB 1.733 39.808 38.000 0.126 0.000 1.251 47 I HN 0.706 nan 8.210 nan 0.000 0.426 48 C N 5.201 124.808 119.300 0.512 0.000 2.482 48 C HA 0.358 4.818 4.460 0.000 0.000 0.378 48 C C 1.715 176.845 174.990 0.235 0.000 1.284 48 C CA 0.130 59.369 59.018 0.367 0.000 1.826 48 C CB -0.561 27.346 27.740 0.278 0.000 2.473 48 C HN 0.943 nan 8.230 nan 0.000 0.562 49 T N 0.518 115.187 114.554 0.193 0.000 3.086 49 T HA 0.018 4.368 4.350 0.000 0.000 0.250 49 T C 1.043 175.810 174.700 0.112 0.000 1.074 49 T CA 0.830 63.010 62.100 0.133 0.000 0.988 49 T CB -0.334 68.599 68.868 0.108 0.000 0.988 49 T HN 0.845 nan 8.240 nan 0.000 0.530 50 T N -2.039 112.593 114.554 0.130 0.000 3.092 50 T HA 0.640 4.990 4.350 0.000 0.000 0.258 50 T C 1.235 175.989 174.700 0.090 0.000 1.031 50 T CA 0.126 62.291 62.100 0.109 0.000 0.925 50 T CB 0.219 69.169 68.868 0.137 0.000 1.036 50 T HN 0.811 nan 8.240 nan 0.000 0.544 51 G N 0.963 109.816 108.800 0.088 0.000 2.390 51 G HA2 0.333 4.293 3.960 0.000 0.000 0.202 51 G HA3 0.333 4.293 3.960 0.000 0.000 0.202 51 G C -0.467 174.469 174.900 0.060 0.000 1.210 51 G CA -0.295 44.844 45.100 0.065 0.000 1.271 51 G HN 0.705 nan 8.290 nan 0.000 0.543 52 K N -0.412 119.997 120.400 0.016 0.000 2.172 52 K HA 0.827 5.147 4.320 0.000 0.000 0.276 52 K C 0.014 176.539 176.600 -0.125 0.000 1.013 52 K CA -0.124 56.147 56.287 -0.028 0.000 0.913 52 K CB 1.369 33.836 32.500 -0.055 0.000 1.055 52 K HN 1.587 nan 8.250 nan 0.000 0.461 53 L N 4.339 125.425 121.223 -0.228 0.000 2.462 53 L HA 0.234 4.574 4.340 0.000 0.000 0.272 53 L C -1.295 175.306 176.870 -0.448 0.000 1.166 53 L CA -1.325 53.206 54.840 -0.515 0.000 0.880 53 L CB 1.344 42.864 42.059 -0.898 0.000 1.142 53 L HN 0.621 nan 8.230 nan 0.000 0.473 54 P HA -0.031 nan 4.420 nan 0.000 0.229 54 P C -0.248 176.825 177.300 -0.378 0.000 1.160 54 P CA 0.684 63.529 63.100 -0.426 0.000 0.777 54 P CB -0.061 31.327 31.700 -0.520 0.000 0.814 55 V N -5.608 113.971 119.914 -0.558 0.000 3.113 55 V HA 0.713 4.834 4.120 0.000 0.000 0.316 55 V C -3.060 172.739 176.094 -0.491 0.000 1.125 55 V CA -3.278 58.648 62.300 -0.623 0.000 1.026 55 V CB 1.366 32.843 31.823 -0.576 0.000 1.080 55 V HN -0.342 nan 8.190 nan 0.000 0.444 56 P HA 0.268 nan 4.420 nan 0.000 0.280 56 P C -0.134 177.124 177.300 -0.070 0.000 1.244 56 P CA 0.009 62.997 63.100 -0.187 0.000 0.784 56 P CB 0.577 32.178 31.700 -0.165 0.000 0.913 57 W N 4.498 125.858 121.300 0.100 0.000 2.304 57 W HA -0.184 4.476 4.660 0.000 0.000 0.315 57 W C -0.589 176.008 176.519 0.130 0.000 1.233 57 W CA 1.681 59.117 57.345 0.151 0.000 1.261 57 W CB -2.542 27.087 29.460 0.282 0.000 1.150 57 W HN 0.510 nan 8.180 nan 0.000 0.494 58 P HA -0.224 nan 4.420 nan 0.000 0.216 58 P C 1.553 179.060 177.300 0.344 0.000 1.150 58 P CA 3.011 66.330 63.100 0.365 0.000 0.843 58 P CB -0.767 31.139 31.700 0.343 0.000 0.787 59 T N -3.613 111.006 114.554 0.109 0.000 3.025 59 T HA -0.052 4.298 4.350 0.000 0.000 0.270 59 T C 1.453 176.337 174.700 0.307 0.000 1.126 59 T CA 0.876 63.081 62.100 0.175 0.000 1.105 59 T CB -1.016 67.850 68.868 -0.003 0.000 0.884 59 T HN 0.094 nan 8.240 nan 0.000 0.522 60 L N 0.024 121.329 121.223 0.136 0.000 2.664 60 L HA 0.275 4.615 4.340 0.000 0.000 0.233 60 L C 2.387 179.116 176.870 -0.236 0.000 1.113 60 L CA -0.190 54.552 54.840 -0.165 0.000 0.896 60 L CB 0.035 41.789 42.059 -0.508 0.000 1.163 60 L HN 0.079 nan 8.230 nan 0.000 0.497 61 V N 0.619 120.557 119.914 0.040 0.000 2.252 61 V HA -0.361 3.759 4.120 0.000 0.000 0.249 61 V C 2.794 178.867 176.094 -0.034 0.000 1.056 61 V CA 2.859 65.143 62.300 -0.027 0.000 1.022 61 V CB -1.067 30.596 31.823 -0.267 0.000 0.641 61 V HN 0.697 nan 8.190 nan 0.000 0.445 62 T N -3.118 111.476 114.554 0.066 0.000 2.833 62 T HA -0.202 4.148 4.350 0.000 0.000 0.269 62 T C 1.737 176.496 174.700 0.099 0.000 1.054 62 T CA 1.953 64.105 62.100 0.086 0.000 1.135 62 T CB -0.691 68.323 68.868 0.243 0.000 0.869 62 T HN 0.482 nan 8.240 nan 0.000 0.466 63 T N 1.281 115.850 114.554 0.025 0.000 2.737 63 T HA 0.181 4.531 4.350 0.000 0.000 0.265 63 T C 0.683 175.366 174.700 -0.028 0.000 1.038 63 T CA 0.641 62.710 62.100 -0.051 0.000 1.144 63 T CB -0.490 68.258 68.868 -0.200 0.000 0.866 63 T HN 0.440 nan 8.240 nan 0.000 0.434 69 Q N 0.070 119.878 119.800 0.013 0.000 2.364 69 Q HA -0.157 4.184 4.340 0.000 0.000 0.209 69 Q C 2.072 177.783 176.000 -0.481 0.000 0.977 69 Q CA 1.936 57.514 55.803 -0.376 0.000 0.885 69 Q CB -0.032 28.138 28.738 -0.948 0.000 0.941 69 Q HN 0.945 nan 8.270 nan 0.000 0.464 70 C N -1.532 117.641 119.300 -0.212 0.000 2.491 70 C HA 0.056 4.516 4.460 0.000 0.000 0.277 70 C C 1.491 176.167 174.990 -0.525 0.000 1.455 70 C CA -0.427 58.421 59.018 -0.284 0.000 1.758 70 C CB -1.422 26.173 27.740 -0.241 0.000 1.745 70 C HN 0.231 nan 8.230 nan 0.000 0.558 71 F N 1.794 121.705 119.950 -0.066 0.000 2.732 71 F HA 0.445 4.972 4.527 0.000 0.000 0.303 71 F C 1.755 177.539 175.800 -0.027 0.000 1.110 71 F CA 0.105 58.103 58.000 -0.004 0.000 1.355 71 F CB -0.481 38.557 39.000 0.063 0.000 1.081 71 F HN 0.198 nan 8.300 nan 0.000 0.565 72 A N 1.197 124.041 122.820 0.042 0.000 2.498 72 A HA 0.161 4.481 4.320 0.000 0.000 0.239 72 A C 0.774 178.396 177.584 0.064 0.000 1.068 72 A CA -0.378 51.657 52.037 -0.003 0.000 0.766 72 A CB 0.158 19.131 19.000 -0.045 0.000 1.003 72 A HN 0.224 nan 8.150 nan 0.000 0.497 73 R N 2.552 123.047 120.500 -0.009 0.000 2.242 73 R HA 0.172 4.512 4.340 0.000 0.000 0.334 73 R C -1.731 174.529 176.300 -0.065 0.000 1.071 73 R CA 0.126 56.231 56.100 0.009 0.000 0.922 73 R CB -0.123 30.169 30.300 -0.013 0.000 1.023 73 R HN 0.665 nan 8.270 nan 0.000 0.458 74 Y N 6.309 126.563 120.300 -0.077 0.000 2.367 74 Y HA 0.284 4.834 4.550 0.000 0.000 0.342 74 Y C -1.479 174.337 175.900 -0.140 0.000 0.979 74 Y CA -2.183 55.851 58.100 -0.110 0.000 1.161 74 Y CB 1.144 39.544 38.460 -0.100 0.000 1.155 74 Y HN 0.545 nan 8.280 nan 0.000 0.503 75 P HA 0.049 nan 4.420 nan 0.000 0.268 75 P C 0.801 178.021 177.300 -0.132 0.000 1.208 75 P CA 0.818 63.848 63.100 -0.116 0.000 0.777 75 P CB 0.548 32.163 31.700 -0.140 0.000 0.875 76 D N 1.372 121.765 120.400 -0.011 0.000 2.170 76 D HA -0.282 4.358 4.640 0.000 0.000 0.193 76 D C 1.517 177.829 176.300 0.021 0.000 1.004 76 D CA 2.196 56.209 54.000 0.022 0.000 0.860 76 D CB -1.405 39.423 40.800 0.046 0.000 0.931 76 D HN 0.770 nan 8.370 nan 0.000 0.448 77 H N -0.931 118.156 119.070 0.028 0.000 2.491 77 H HA 0.074 4.630 4.556 0.000 0.000 0.290 77 H C 1.853 177.230 175.328 0.081 0.000 1.050 77 H CA 1.277 57.347 56.048 0.037 0.000 1.309 77 H CB -0.427 29.349 29.762 0.024 0.000 1.392 77 H HN 0.501 nan 8.280 nan 0.000 0.554 78 M N 0.496 119.855 119.600 -0.401 0.000 2.495 78 M HA 0.131 4.611 4.480 0.000 0.000 0.237 78 M C 1.568 177.918 176.300 0.083 0.000 1.131 78 M CA 0.027 55.304 55.300 -0.038 0.000 1.032 78 M CB 0.236 32.769 32.600 -0.111 0.000 1.513 78 M HN -0.005 nan 8.290 nan 0.000 0.488 79 K N 1.684 122.067 120.400 -0.029 0.000 2.228 79 K HA -0.182 4.138 4.320 0.000 0.000 0.205 79 K C 2.392 178.865 176.600 -0.212 0.000 1.045 79 K CA 1.997 58.221 56.287 -0.106 0.000 0.931 79 K CB -0.367 32.088 32.500 -0.074 0.000 0.727 79 K HN 0.485 nan 8.250 nan 0.000 0.458 80 R N 0.375 120.731 120.500 -0.240 0.000 2.323 80 R HA -0.019 4.322 4.340 0.000 0.000 0.198 80 R C 0.960 176.887 176.300 -0.622 0.000 0.988 80 R CA 1.121 56.979 56.100 -0.403 0.000 1.041 80 R CB -0.990 29.064 30.300 -0.410 0.000 0.926 80 R HN 0.409 nan 8.270 nan 0.000 0.476 81 H N -0.983 117.954 119.070 -0.221 0.000 2.594 81 H HA 0.114 4.671 4.556 0.000 0.000 0.279 81 H C -0.495 174.634 175.328 -0.332 0.000 1.042 81 H CA -0.492 55.422 56.048 -0.224 0.000 1.177 81 H CB 0.664 30.250 29.762 -0.294 0.000 1.524 81 H HN 0.330 nan 8.280 nan 0.000 0.537 82 D N 1.212 121.288 120.400 -0.540 0.000 2.508 82 D HA -0.059 4.581 4.640 0.000 0.000 0.224 82 D C 1.097 177.213 176.300 -0.308 0.000 1.171 82 D CA -0.418 53.142 54.000 -0.732 0.000 1.006 82 D CB -0.537 39.678 40.800 -0.974 0.000 1.073 82 D HN 0.159 nan 8.370 nan 0.000 0.513 83 F N 2.885 122.598 119.950 -0.396 0.000 2.134 83 F HA -0.173 4.354 4.527 0.000 0.000 0.299 83 F C 1.220 176.796 175.800 -0.374 0.000 1.097 83 F CA 1.375 59.127 58.000 -0.413 0.000 1.264 83 F CB -0.227 38.444 39.000 -0.549 0.000 1.001 83 F HN 0.195 nan 8.300 nan 0.000 0.479 84 F N 1.175 121.073 119.950 -0.087 0.000 2.046 84 F HA -0.204 4.323 4.527 0.000 0.000 0.297 84 F C 2.433 178.126 175.800 -0.179 0.000 1.123 84 F CA 1.957 59.860 58.000 -0.161 0.000 1.199 84 F CB -0.945 38.069 39.000 0.023 0.000 0.972 84 F HN -0.174 nan 8.300 nan 0.000 0.474 85 K N 0.311 120.667 120.400 -0.074 0.000 2.097 85 K HA -0.140 4.180 4.320 0.000 0.000 0.205 85 K C 2.284 178.848 176.600 -0.060 0.000 1.050 85 K CA 1.476 57.662 56.287 -0.169 0.000 0.938 85 K CB -0.462 31.809 32.500 -0.382 0.000 0.718 85 K HN 0.307 nan 8.250 nan 0.000 0.442 86 S N 1.077 116.675 115.700 -0.171 0.000 2.419 86 S HA -0.150 4.320 4.470 0.000 0.000 0.235 86 S C 2.080 176.586 174.600 -0.157 0.000 1.019 86 S CA 1.137 59.238 58.200 -0.165 0.000 0.982 86 S CB -0.220 62.858 63.200 -0.204 0.000 0.789 86 S HN 0.293 nan 8.310 nan 0.000 0.490 87 A N 0.945 123.629 122.820 -0.227 0.000 2.208 87 A HA 0.393 4.713 4.320 0.000 0.000 0.209 87 A C 1.001 178.608 177.584 0.038 0.000 1.161 87 A CA 0.177 52.131 52.037 -0.139 0.000 0.782 87 A CB -0.359 18.522 19.000 -0.198 0.000 0.816 87 A HN 0.503 nan 8.150 nan 0.000 0.477 88 M N 0.051 119.717 119.600 0.110 0.000 2.242 88 M HA 0.223 4.703 4.480 0.000 0.000 0.344 88 M C -1.760 174.594 176.300 0.090 0.000 1.140 88 M CA -2.377 53.046 55.300 0.205 0.000 1.160 88 M CB 0.165 33.034 32.600 0.449 0.000 1.491 88 M HN -0.022 nan 8.290 nan 0.000 0.459 89 P HA 0.089 nan 4.420 nan 0.000 0.264 89 P C 0.687 178.085 177.300 0.163 0.000 1.259 89 P CA 0.333 63.531 63.100 0.163 0.000 0.841 89 P CB 0.148 31.827 31.700 -0.034 0.000 1.232 90 E N -0.100 120.152 120.200 0.087 0.000 2.209 90 E HA 0.116 4.466 4.350 0.000 0.000 0.196 90 E C 1.427 178.071 176.600 0.073 0.000 0.993 90 E CA 0.850 57.293 56.400 0.071 0.000 0.819 90 E CB -1.433 28.297 29.700 0.049 0.000 0.745 90 E HN 0.584 nan 8.360 nan 0.000 0.477 91 G N 0.417 109.265 108.800 0.081 0.000 2.681 91 G HA2 -0.101 3.859 3.960 0.000 0.000 0.220 91 G HA3 -0.101 3.859 3.960 0.000 0.000 0.220 91 G C -0.367 174.587 174.900 0.091 0.000 1.353 91 G CA -0.122 44.980 45.100 0.003 0.000 0.872 91 G HN 0.843 nan 8.290 nan 0.000 0.557 92 Y N -4.020 116.352 120.300 0.120 0.000 2.655 92 Y HA 0.751 5.301 4.550 0.000 0.000 0.336 92 Y C -0.307 175.697 175.900 0.173 0.000 1.154 92 Y CA -1.442 56.753 58.100 0.158 0.000 1.055 92 Y CB 0.941 39.543 38.460 0.236 0.000 1.295 92 Y HN 0.803 nan 8.280 nan 0.000 0.465 93 V N 2.246 122.432 119.914 0.453 0.000 2.427 93 V HA 0.405 4.525 4.120 0.000 0.000 0.286 93 V C -0.660 175.690 176.094 0.426 0.000 1.034 93 V CA -0.522 61.980 62.300 0.337 0.000 0.893 93 V CB 1.325 33.279 31.823 0.218 0.000 0.982 93 V HN 0.808 nan 8.190 nan 0.000 0.452 94 Q N 4.146 124.179 119.800 0.388 0.000 2.341 94 Q HA 0.506 4.847 4.340 0.000 0.000 0.268 94 Q C -0.916 175.221 176.000 0.228 0.000 1.013 94 Q CA -0.493 55.520 55.803 0.351 0.000 0.798 94 Q CB 1.461 30.468 28.738 0.450 0.000 1.253 94 Q HN 0.821 nan 8.270 nan 0.000 0.457 95 E N 3.614 123.924 120.200 0.184 0.000 2.256 95 E HA 0.645 4.995 4.350 0.000 0.000 0.267 95 E C -0.940 175.735 176.600 0.125 0.000 0.892 95 E CA -0.952 55.528 56.400 0.134 0.000 0.775 95 E CB 2.269 32.033 29.700 0.106 0.000 1.207 95 E HN 0.485 nan 8.360 nan 0.000 0.420 96 R N 0.619 121.173 120.500 0.090 0.000 2.734 96 R HA 0.541 4.881 4.340 0.000 0.000 0.271 96 R C -1.196 175.103 176.300 -0.003 0.000 1.021 96 R CA -0.889 55.249 56.100 0.064 0.000 0.893 96 R CB 2.422 32.758 30.300 0.061 0.000 1.244 96 R HN 0.412 nan 8.270 nan 0.000 0.464 97 T N 1.937 116.461 114.554 -0.050 0.000 2.879 97 T HA 0.548 4.898 4.350 0.000 0.000 0.290 97 T C -0.466 174.013 174.700 -0.368 0.000 0.993 97 T CA -0.533 61.423 62.100 -0.240 0.000 0.975 97 T CB 1.117 69.790 68.868 -0.324 0.000 0.981 97 T HN 0.310 nan 8.240 nan 0.000 0.439 98 I N 3.417 123.666 120.570 -0.535 0.000 2.418 98 I HA 0.452 4.622 4.170 0.000 0.000 0.287 98 I C -1.106 174.583 176.117 -0.713 0.000 1.008 98 I CA -0.835 60.062 61.300 -0.671 0.000 1.104 98 I CB 1.347 38.884 38.000 -0.771 0.000 1.264 98 I HN 0.518 nan 8.210 nan 0.000 0.438 99 F N 5.743 125.472 119.950 -0.370 0.000 2.385 99 F HA 0.440 4.967 4.527 0.000 0.000 0.360 99 F C -0.160 175.418 175.800 -0.369 0.000 1.122 99 F CA -0.533 57.318 58.000 -0.249 0.000 1.090 99 F CB 0.655 39.589 39.000 -0.111 0.000 1.150 99 F HN 0.204 nan 8.300 nan 0.000 0.472 100 F N 2.958 122.891 119.950 -0.029 0.000 2.424 100 F HA 0.246 4.774 4.527 0.000 0.000 0.356 100 F C 0.817 176.616 175.800 -0.002 0.000 1.110 100 F CA -0.800 57.185 58.000 -0.025 0.000 1.161 100 F CB 0.796 39.764 39.000 -0.055 0.000 1.115 100 F HN 0.355 nan 8.300 nan 0.000 0.507 101 K N 3.990 124.478 120.400 0.146 0.000 2.491 101 K HA -0.119 4.201 4.320 0.000 0.000 0.279 101 K C 0.099 176.747 176.600 0.080 0.000 1.026 101 K CA 0.637 56.976 56.287 0.088 0.000 1.070 101 K CB 0.119 32.653 32.500 0.057 0.000 0.887 101 K HN 0.720 nan 8.250 nan 0.000 0.481 102 D N 1.662 122.086 120.400 0.040 0.000 3.059 102 D HA -0.215 4.425 4.640 0.000 0.000 0.220 102 D C -0.235 176.066 176.300 0.001 0.000 1.169 102 D CA 1.348 55.358 54.000 0.016 0.000 0.902 102 D CB -0.389 40.422 40.800 0.018 0.000 1.116 102 D HN 0.668 nan 8.370 nan 0.000 0.417 103 D N -1.782 118.613 120.400 -0.007 0.000 3.096 103 D HA 0.604 5.244 4.640 0.000 0.000 0.277 103 D C 0.890 177.006 176.300 -0.306 0.000 1.256 103 D CA 0.271 54.210 54.000 -0.102 0.000 1.044 103 D CB 0.818 41.606 40.800 -0.019 0.000 1.318 103 D HN 0.034 nan 8.370 nan 0.000 0.622 104 G N -0.922 107.328 108.800 -0.916 0.000 2.543 104 G HA2 0.518 4.478 3.960 0.000 0.000 0.267 104 G HA3 0.518 4.478 3.960 0.000 0.000 0.267 104 G C -0.613 173.822 174.900 -0.775 0.000 1.406 104 G CA -0.323 44.037 45.100 -1.234 0.000 1.048 104 G HN 0.643 nan 8.290 nan 0.000 0.548 105 N N -3.129 115.257 118.700 -0.523 0.000 2.455 105 N HA 0.524 5.264 4.740 0.000 0.000 0.278 105 N C -1.922 173.766 175.510 0.297 0.000 1.291 105 N CA -0.816 52.185 53.050 -0.081 0.000 0.780 105 N CB 1.636 39.910 38.487 -0.356 0.000 1.520 105 N HN 0.331 nan 8.380 nan 0.000 0.486 106 Y N -0.422 119.959 120.300 0.134 0.000 2.468 106 Y HA 0.546 5.096 4.550 0.000 0.000 0.342 106 Y C -0.332 175.525 175.900 -0.072 0.000 1.021 106 Y CA -1.140 57.028 58.100 0.113 0.000 1.079 106 Y CB 1.970 40.524 38.460 0.156 0.000 1.226 106 Y HN 0.402 nan 8.280 nan 0.000 0.460 107 K N 2.222 122.693 120.400 0.119 0.000 2.545 107 K HA 0.504 4.825 4.320 0.000 0.000 0.252 107 K C -0.789 175.819 176.600 0.013 0.000 0.948 107 K CA -0.566 55.732 56.287 0.018 0.000 0.827 107 K CB 2.138 34.636 32.500 -0.004 0.000 1.128 107 K HN 0.780 nan 8.250 nan 0.000 0.429 108 T N -0.012 114.553 114.554 0.018 0.000 2.907 108 T HA 0.589 4.939 4.350 0.000 0.000 0.292 108 T C -0.591 174.135 174.700 0.043 0.000 1.043 108 T CA -1.017 61.092 62.100 0.016 0.000 1.003 108 T CB 2.348 71.228 68.868 0.020 0.000 1.084 108 T HN 0.597 nan 8.240 nan 0.000 0.483 109 R N 0.810 121.337 120.500 0.044 0.000 2.538 109 R HA 0.722 5.062 4.340 0.000 0.000 0.292 109 R C -1.686 174.661 176.300 0.077 0.000 1.008 109 R CA -0.619 55.522 56.100 0.068 0.000 0.896 109 R CB 1.601 31.934 30.300 0.054 0.000 1.187 109 R HN 1.061 nan 8.270 nan 0.000 0.440 110 A N 2.094 124.981 122.820 0.113 0.000 2.475 110 A HA 0.525 4.845 4.320 0.000 0.000 0.301 110 A C -1.399 176.257 177.584 0.120 0.000 1.059 110 A CA -0.688 51.418 52.037 0.116 0.000 0.710 110 A CB 2.155 21.243 19.000 0.146 0.000 1.288 110 A HN 0.545 nan 8.150 nan 0.000 0.408 111 E N 0.223 120.469 120.200 0.077 0.000 2.145 111 E HA 0.500 4.850 4.350 0.000 0.000 0.270 111 E C -0.866 175.715 176.600 -0.031 0.000 0.906 111 E CA -0.488 55.936 56.400 0.040 0.000 0.761 111 E CB 1.750 31.470 29.700 0.033 0.000 1.116 111 E HN 1.584 nan 8.360 nan 0.000 0.408 112 V N 2.963 122.771 119.914 -0.178 0.000 2.409 112 V HA 0.863 4.983 4.120 0.000 0.000 0.291 112 V C -0.609 175.291 176.094 -0.324 0.000 1.020 112 V CA -0.300 61.827 62.300 -0.289 0.000 0.848 112 V CB 0.726 32.352 31.823 -0.328 0.000 0.990 112 V HN 0.842 nan 8.190 nan 0.000 0.430 113 K N 4.466 124.751 120.400 -0.192 0.000 2.680 113 K HA 0.474 4.794 4.320 0.000 0.000 0.295 113 K C -1.834 174.690 176.600 -0.127 0.000 1.052 113 K CA -0.881 55.347 56.287 -0.098 0.000 0.863 113 K CB 1.228 33.722 32.500 -0.010 0.000 1.549 113 K HN 0.431 nan 8.250 nan 0.000 0.391 114 F N 1.113 121.047 119.950 -0.028 0.000 2.399 114 F HA 0.328 4.855 4.527 0.000 0.000 0.334 114 F C 0.000 175.788 175.800 -0.020 0.000 1.097 114 F CA -0.096 57.887 58.000 -0.028 0.000 1.076 114 F CB 1.734 40.703 39.000 -0.052 0.000 1.162 114 F HN 0.430 nan 8.300 nan 0.000 0.495 115 E N 2.367 122.674 120.200 0.177 0.000 2.675 115 E HA 0.440 4.791 4.350 0.000 0.000 0.236 115 E C 0.363 177.033 176.600 0.115 0.000 1.059 115 E CA -0.234 56.229 56.400 0.105 0.000 0.775 115 E CB 1.057 30.786 29.700 0.049 0.000 1.356 115 E HN 0.875 nan 8.360 nan 0.000 0.403 116 G N 1.869 110.740 108.800 0.117 0.000 2.509 116 G HA2 -0.439 3.521 3.960 0.000 0.000 0.256 116 G HA3 -0.439 3.521 3.960 0.000 0.000 0.256 116 G C 0.586 175.567 174.900 0.136 0.000 1.152 116 G CA 0.124 45.275 45.100 0.085 0.000 0.951 116 G HN 0.527 nan 8.290 nan 0.000 0.559 117 D N -0.191 120.280 120.400 0.119 0.000 2.339 117 D HA 0.502 5.143 4.640 0.000 0.000 0.217 117 D C 1.175 177.628 176.300 0.255 0.000 1.050 117 D CA 1.824 55.911 54.000 0.145 0.000 0.856 117 D CB 0.069 40.906 40.800 0.061 0.000 0.922 117 D HN 0.706 nan 8.370 nan 0.000 0.518 118 T N 0.785 115.459 114.554 0.199 0.000 2.829 118 T HA 0.456 4.806 4.350 0.000 0.000 0.282 118 T C -0.202 174.425 174.700 -0.121 0.000 0.990 118 T CA -0.507 61.632 62.100 0.066 0.000 1.028 118 T CB 1.717 70.596 68.868 0.018 0.000 0.951 118 T HN 0.240 nan 8.240 nan 0.000 0.460 119 L N 4.970 125.999 121.223 -0.322 0.000 2.281 119 L HA 0.505 4.845 4.340 0.000 0.000 0.285 119 L C -0.867 175.876 176.870 -0.210 0.000 1.074 119 L CA -0.253 54.248 54.840 -0.565 0.000 0.817 119 L CB 0.715 42.516 42.059 -0.430 0.000 1.168 119 L HN 0.400 nan 8.230 nan 0.000 0.434 120 V N 4.924 124.729 119.914 -0.182 0.000 2.513 120 V HA 0.414 4.534 4.120 0.000 0.000 0.299 120 V C -0.204 175.869 176.094 -0.036 0.000 1.035 120 V CA -0.839 61.420 62.300 -0.067 0.000 0.889 120 V CB 2.005 33.805 31.823 -0.040 0.000 0.988 120 V HN 0.762 nan 8.190 nan 0.000 0.440 121 N N 3.699 122.416 118.700 0.028 0.000 2.576 121 N HA 0.381 5.121 4.740 0.000 0.000 0.269 121 N C -0.785 174.783 175.510 0.098 0.000 1.058 121 N CA -0.558 52.535 53.050 0.072 0.000 0.860 121 N CB 1.041 39.610 38.487 0.137 0.000 1.249 121 N HN 0.607 nan 8.380 nan 0.000 0.525 122 R N 3.249 123.793 120.500 0.073 0.000 2.255 122 R HA 0.545 4.885 4.340 0.000 0.000 0.326 122 R C -0.375 175.974 176.300 0.081 0.000 0.986 122 R CA -0.580 55.565 56.100 0.076 0.000 0.847 122 R CB 1.150 31.480 30.300 0.049 0.000 1.111 122 R HN 0.444 nan 8.270 nan 0.000 0.452 123 I N 0.478 121.103 120.570 0.092 0.000 2.603 123 I HA 0.243 4.413 4.170 0.000 0.000 0.300 123 I C 0.003 176.132 176.117 0.020 0.000 1.017 123 I CA -0.780 60.561 61.300 0.070 0.000 1.098 123 I CB 2.388 40.444 38.000 0.093 0.000 1.279 123 I HN 0.301 nan 8.210 nan 0.000 0.437 124 E N 4.930 125.128 120.200 -0.003 0.000 2.187 124 E HA 0.662 5.012 4.350 0.000 0.000 0.268 124 E C -1.128 175.428 176.600 -0.074 0.000 0.896 124 E CA -0.760 55.613 56.400 -0.045 0.000 0.766 124 E CB 2.484 32.168 29.700 -0.026 0.000 1.142 124 E HN 0.527 nan 8.360 nan 0.000 0.408 125 L N 1.189 122.327 121.223 -0.141 0.000 2.410 125 L HA 0.824 5.164 4.340 0.000 0.000 0.270 125 L C -0.661 176.109 176.870 -0.167 0.000 0.983 125 L CA -0.407 54.331 54.840 -0.170 0.000 0.822 125 L CB 1.390 43.288 42.059 -0.269 0.000 1.285 125 L HN 0.618 nan 8.230 nan 0.000 0.409 126 K N 3.092 123.439 120.400 -0.089 0.000 2.413 126 K HA 0.814 5.134 4.320 0.000 0.000 0.257 126 K C -0.436 176.209 176.600 0.075 0.000 0.946 126 K CA -0.033 56.239 56.287 -0.025 0.000 0.823 126 K CB 1.796 34.295 32.500 -0.001 0.000 1.109 126 K HN 0.861 nan 8.250 nan 0.000 0.427 127 G N 0.629 109.515 108.800 0.144 0.000 2.461 127 G HA2 0.722 4.682 3.960 0.000 0.000 0.323 127 G HA3 0.722 4.682 3.960 0.000 0.000 0.323 127 G C -0.386 174.763 174.900 0.415 0.000 1.229 127 G CA -0.060 45.302 45.100 0.436 0.000 0.941 127 G HN 1.747 nan 8.290 nan 0.000 0.477 128 I N -1.887 118.926 120.570 0.406 0.000 2.994 128 I HA 0.806 4.976 4.170 0.000 0.000 0.306 128 I C 0.127 176.235 176.117 -0.015 0.000 1.195 128 I CA -0.185 61.239 61.300 0.206 0.000 1.001 128 I CB 1.099 39.156 38.000 0.096 0.000 1.244 128 I HN 0.903 nan 8.210 nan 0.000 0.437 129 D N 0.311 120.710 120.400 -0.002 0.000 3.090 129 D HA -0.159 4.481 4.640 0.000 0.000 0.215 129 D C -0.380 175.788 176.300 -0.221 0.000 1.140 129 D CA 1.453 55.383 54.000 -0.116 0.000 0.937 129 D CB -1.889 38.821 40.800 -0.151 0.000 1.108 129 D HN 0.869 nan 8.370 nan 0.000 0.420 130 F N 0.920 120.868 119.950 -0.004 0.000 2.484 130 F HA 0.335 4.862 4.527 0.000 0.000 0.360 130 F C 1.425 177.203 175.800 -0.037 0.000 1.101 130 F CA 0.053 58.024 58.000 -0.048 0.000 1.251 130 F CB 0.623 39.570 39.000 -0.088 0.000 1.132 130 F HN -0.126 nan 8.300 nan 0.000 0.570 131 K N 2.203 122.666 120.400 0.105 0.000 2.322 131 K HA 0.227 4.547 4.320 0.000 0.000 0.283 131 K C 1.139 177.776 176.600 0.062 0.000 1.042 131 K CA 0.326 56.648 56.287 0.058 0.000 0.958 131 K CB 0.945 33.459 32.500 0.024 0.000 0.984 131 K HN 0.805 nan 8.250 nan 0.000 0.473 132 E N 2.237 122.465 120.200 0.048 0.000 2.204 132 E HA -0.179 4.171 4.350 0.000 0.000 0.195 132 E C 1.491 178.099 176.600 0.014 0.000 0.990 132 E CA 2.045 58.464 56.400 0.032 0.000 0.821 132 E CB -0.907 28.816 29.700 0.039 0.000 0.750 132 E HN 0.837 nan 8.360 nan 0.000 0.477 133 D N -0.252 120.157 120.400 0.015 0.000 2.369 133 D HA 0.427 5.067 4.640 0.000 0.000 0.211 133 D C 1.272 177.574 176.300 0.003 0.000 1.077 133 D CA 0.510 54.515 54.000 0.009 0.000 0.842 133 D CB 0.004 40.811 40.800 0.011 0.000 0.947 133 D HN 0.652 nan 8.370 nan 0.000 0.509 134 G N -0.110 108.692 108.800 0.004 0.000 2.631 134 G HA2 0.171 4.131 3.960 0.000 0.000 0.271 134 G HA3 0.171 4.131 3.960 0.000 0.000 0.271 134 G C 0.871 175.752 174.900 -0.032 0.000 1.302 134 G CA -0.063 45.037 45.100 -0.001 0.000 1.002 134 G HN 0.203 nan 8.290 nan 0.000 0.519 135 N N -0.661 118.016 118.700 -0.038 0.000 2.309 135 N HA -0.104 4.636 4.740 0.000 0.000 0.182 135 N C 2.120 177.529 175.510 -0.167 0.000 1.018 135 N CA 0.574 53.583 53.050 -0.068 0.000 0.876 135 N CB -0.082 38.384 38.487 -0.034 0.000 0.972 135 N HN 0.332 nan 8.380 nan 0.000 0.434 136 I N 1.288 121.723 120.570 -0.224 0.000 2.130 136 I HA -0.124 4.047 4.170 0.000 0.000 0.232 136 I C 2.353 178.182 176.117 -0.480 0.000 1.064 136 I CA 0.769 61.812 61.300 -0.427 0.000 1.338 136 I CB -1.526 36.126 38.000 -0.580 0.000 1.084 136 I HN 0.010 nan 8.210 nan 0.000 0.404 137 L N 0.820 121.844 121.223 -0.332 0.000 2.187 137 L HA -0.118 4.222 4.340 0.000 0.000 0.213 137 L C 2.349 179.135 176.870 -0.141 0.000 1.100 137 L CA 1.343 56.021 54.840 -0.271 0.000 0.765 137 L CB -1.089 40.881 42.059 -0.147 0.000 0.904 137 L HN 0.408 nan 8.230 nan 0.000 0.437 138 G N -2.637 106.098 108.800 -0.109 0.000 2.848 138 G HA2 -0.125 3.836 3.960 0.000 0.000 0.208 138 G HA3 -0.125 3.836 3.960 0.000 0.000 0.208 138 G C 0.432 175.357 174.900 0.041 0.000 1.152 138 G CA -0.215 44.874 45.100 -0.019 0.000 0.789 138 G HN 0.572 nan 8.290 nan 0.000 0.531 139 H N -0.134 118.873 119.070 -0.105 0.000 2.604 139 H HA -0.119 4.437 4.556 0.000 0.000 0.321 139 H C 0.654 175.955 175.328 -0.044 0.000 1.132 139 H CA 1.413 57.409 56.048 -0.087 0.000 1.129 139 H CB -1.047 28.665 29.762 -0.085 0.000 1.526 139 H HN 0.577 nan 8.280 nan 0.000 0.415 140 K N 0.347 120.747 120.400 0.001 0.000 2.399 140 K HA 0.290 4.610 4.320 0.000 0.000 0.204 140 K C 0.829 177.447 176.600 0.030 0.000 1.023 140 K CA -0.176 56.125 56.287 0.024 0.000 1.127 140 K CB 1.338 33.847 32.500 0.015 0.000 0.856 140 K HN 0.143 nan 8.250 nan 0.000 0.514 141 L N 1.939 123.175 121.223 0.021 0.000 2.375 141 L HA 0.232 4.572 4.340 0.000 0.000 0.271 141 L C 0.460 177.396 176.870 0.110 0.000 1.107 141 L CA -0.395 54.474 54.840 0.048 0.000 0.806 141 L CB 0.782 42.843 42.059 0.003 0.000 1.146 141 L HN 0.143 nan 8.230 nan 0.000 0.447 142 E N 0.627 120.901 120.200 0.124 0.000 2.366 142 E HA 0.004 4.354 4.350 0.000 0.000 0.266 142 E C -1.014 175.722 176.600 0.227 0.000 1.051 142 E CA -0.242 56.251 56.400 0.156 0.000 0.884 142 E CB 0.831 30.604 29.700 0.122 0.000 1.006 142 E HN 0.313 nan 8.360 nan 0.000 0.417 143 Y N 5.141 125.509 120.300 0.114 0.000 2.623 143 Y HA 0.080 4.630 4.550 0.000 0.000 0.341 143 Y C -0.725 175.262 175.900 0.145 0.000 1.292 143 Y CA -0.177 58.005 58.100 0.137 0.000 1.840 143 Y CB -0.813 37.708 38.460 0.102 0.000 1.865 143 Y HN 0.489 nan 8.280 nan 0.000 0.440 144 N N 0.631 119.384 118.700 0.087 0.000 3.308 144 N HA 0.357 5.097 4.740 0.000 0.000 0.276 144 N C -2.412 173.221 175.510 0.203 0.000 1.533 144 N CA -1.009 52.090 53.050 0.081 0.000 0.878 144 N CB 1.180 39.725 38.487 0.096 0.000 1.566 144 N HN 0.077 nan 8.380 nan 0.000 0.546 145 Y N -0.525 119.800 120.300 0.040 0.000 2.482 145 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 145 Y C -0.902 175.042 175.900 0.074 0.000 1.091 145 Y CA -0.743 57.411 58.100 0.089 0.000 1.027 145 Y CB 1.672 40.181 38.460 0.083 0.000 1.306 145 Y HN 0.571 nan 8.280 nan 0.000 0.446 146 N N 1.047 119.693 118.700 -0.090 0.000 2.327 146 N HA 0.310 5.050 4.740 0.000 0.000 0.257 146 N C -0.918 174.506 175.510 -0.143 0.000 1.281 146 N CA -0.152 52.816 53.050 -0.137 0.000 0.942 146 N CB 0.907 39.217 38.487 -0.296 0.000 1.199 146 N HN 0.469 nan 8.380 nan 0.000 0.532 147 S N -0.471 115.013 115.700 -0.359 0.000 2.489 147 S HA 0.468 4.938 4.470 0.000 0.000 0.291 147 S C -0.867 173.407 174.600 -0.543 0.000 1.151 147 S CA -0.523 57.541 58.200 -0.227 0.000 1.082 147 S CB 0.459 63.609 63.200 -0.082 0.000 1.019 147 S HN 0.457 nan 8.310 nan 0.000 0.492 148 H N 0.609 119.714 119.070 0.058 0.000 2.980 148 H HA 0.434 4.990 4.556 0.000 0.000 0.367 148 H C -0.857 174.449 175.328 -0.038 0.000 1.206 148 H CA -0.853 55.191 56.048 -0.007 0.000 1.126 148 H CB 1.070 30.807 29.762 -0.041 0.000 1.838 148 H HN 0.530 nan 8.280 nan 0.000 0.552 149 N N 0.069 118.774 118.700 0.009 0.000 2.443 149 N HA 0.502 5.242 4.740 0.000 0.000 0.295 149 N C -1.287 173.974 175.510 -0.416 0.000 1.076 149 N CA -0.723 52.189 53.050 -0.230 0.000 0.919 149 N CB 2.112 40.259 38.487 -0.567 0.000 1.176 149 N HN 0.090 nan 8.380 nan 0.000 0.487 150 V N 2.918 122.560 119.914 -0.453 0.000 2.357 150 V HA 0.256 4.376 4.120 0.000 0.000 0.284 150 V C -0.951 174.901 176.094 -0.404 0.000 1.018 150 V CA -0.647 61.373 62.300 -0.467 0.000 0.841 150 V CB -0.040 31.483 31.823 -0.500 0.000 0.991 150 V HN 0.582 nan 8.190 nan 0.000 0.437 151 Y N 5.119 125.463 120.300 0.073 0.000 2.313 151 Y HA 0.601 5.151 4.550 0.000 0.000 0.332 151 Y C 0.342 176.254 175.900 0.020 0.000 1.071 151 Y CA -0.398 57.736 58.100 0.057 0.000 1.169 151 Y CB 1.042 39.529 38.460 0.044 0.000 1.192 151 Y HN 0.442 nan 8.280 nan 0.000 0.487 152 I N 4.992 125.595 120.570 0.056 0.000 2.433 152 I HA 0.478 4.648 4.170 0.000 0.000 0.292 152 I C -0.578 175.541 176.117 0.003 0.000 1.001 152 I CA -0.785 60.488 61.300 -0.045 0.000 1.119 152 I CB 1.837 39.678 38.000 -0.265 0.000 1.289 152 I HN 0.588 nan 8.210 nan 0.000 0.438 153 M N 5.522 125.129 119.600 0.011 0.000 2.326 153 M HA 0.724 5.204 4.480 0.000 0.000 0.292 153 M C -1.168 175.120 176.300 -0.020 0.000 1.081 153 M CA -0.395 54.920 55.300 0.025 0.000 0.919 153 M CB 1.976 34.600 32.600 0.041 0.000 1.634 153 M HN 0.677 nan 8.290 nan 0.000 0.451 154 A N 2.363 125.180 122.820 -0.005 0.000 2.407 154 A HA 0.331 4.651 4.320 0.000 0.000 0.248 154 A C -0.597 176.964 177.584 -0.039 0.000 1.082 154 A CA -0.025 51.986 52.037 -0.044 0.000 0.785 154 A CB 0.190 19.189 19.000 -0.002 0.000 1.020 154 A HN 0.813 nan 8.150 nan 0.000 0.489 155 D N 1.518 121.879 120.400 -0.065 0.000 2.404 155 D HA 0.188 4.828 4.640 0.000 0.000 0.267 155 D C 0.795 177.081 176.300 -0.024 0.000 1.194 155 D CA -0.355 53.623 54.000 -0.037 0.000 0.910 155 D CB 0.734 41.510 40.800 -0.040 0.000 1.090 155 D HN 0.602 nan 8.370 nan 0.000 0.511 156 K N 1.609 122.005 120.400 -0.006 0.000 2.009 156 K HA -0.286 4.034 4.320 0.000 0.000 0.210 156 K C 2.210 178.816 176.600 0.010 0.000 1.049 156 K CA 2.278 58.569 56.287 0.006 0.000 0.929 156 K CB 0.176 32.683 32.500 0.011 0.000 0.714 156 K HN 0.422 nan 8.250 nan 0.000 0.440 157 Q N 0.673 120.479 119.800 0.010 0.000 2.112 157 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 157 Q C 2.102 178.112 176.000 0.017 0.000 0.987 157 Q CA 2.343 58.154 55.803 0.013 0.000 0.858 157 Q CB -0.791 27.955 28.738 0.012 0.000 0.905 157 Q HN 0.236 nan 8.270 nan 0.000 0.420 158 K N -0.060 120.348 120.400 0.013 0.000 2.418 158 K HA 0.087 4.407 4.320 0.000 0.000 0.195 158 K C 0.810 177.428 176.600 0.030 0.000 1.035 158 K CA 0.424 56.723 56.287 0.020 0.000 1.003 158 K CB -0.259 32.250 32.500 0.015 0.000 0.793 158 K HN 0.892 nan 8.250 nan 0.000 0.494 159 N N -1.182 117.532 118.700 0.024 0.000 2.776 159 N HA -0.148 4.592 4.740 0.000 0.000 0.250 159 N C -0.224 175.321 175.510 0.059 0.000 1.112 159 N CA 1.048 54.127 53.050 0.048 0.000 0.733 159 N CB -1.275 37.253 38.487 0.068 0.000 1.097 159 N HN 0.512 nan 8.380 nan 0.000 0.558 160 G N -0.963 107.812 108.800 -0.042 0.000 3.107 160 G HA2 0.746 4.706 3.960 0.000 0.000 0.233 160 G HA3 0.746 4.706 3.960 0.000 0.000 0.233 160 G C -0.580 174.071 174.900 -0.415 0.000 1.168 160 G CA -0.272 44.696 45.100 -0.220 0.000 0.801 160 G HN 0.599 nan 8.290 nan 0.000 0.605 161 I N -2.884 117.356 120.570 -0.549 0.000 2.934 161 I HA 0.893 5.063 4.170 0.000 0.000 0.306 161 I C -1.372 174.622 176.117 -0.205 0.000 1.110 161 I CA -1.263 59.780 61.300 -0.428 0.000 1.019 161 I CB 2.590 40.191 38.000 -0.664 0.000 1.227 161 I HN 0.222 nan 8.210 nan 0.000 0.434 162 K N 2.525 122.864 120.400 -0.102 0.000 2.345 162 K HA 0.790 5.110 4.320 0.000 0.000 0.255 162 K C -1.482 175.142 176.600 0.040 0.000 0.934 162 K CA -0.528 55.757 56.287 -0.004 0.000 0.801 162 K CB 2.204 34.717 32.500 0.022 0.000 1.137 162 K HN 0.567 nan 8.250 nan 0.000 0.424 163 V N 3.292 123.267 119.914 0.101 0.000 2.876 163 V HA 0.584 4.704 4.120 0.000 0.000 0.312 163 V C -0.894 175.301 176.094 0.169 0.000 1.085 163 V CA -1.019 61.384 62.300 0.171 0.000 0.945 163 V CB 2.165 34.131 31.823 0.239 0.000 1.017 163 V HN 0.845 nan 8.190 nan 0.000 0.428 164 N N 2.772 121.606 118.700 0.224 0.000 2.367 164 N HA 0.684 5.424 4.740 0.000 0.000 0.278 164 N C -1.780 173.917 175.510 0.312 0.000 1.117 164 N CA -0.226 52.859 53.050 0.057 0.000 0.867 164 N CB 3.009 41.442 38.487 -0.090 0.000 1.649 164 N HN 0.664 nan 8.380 nan 0.000 0.479 165 F N -0.578 119.315 119.950 -0.094 0.000 2.770 165 F HA 0.513 5.040 4.527 0.000 0.000 0.313 165 F C -1.720 174.002 175.800 -0.129 0.000 1.154 165 F CA -1.022 56.943 58.000 -0.058 0.000 0.923 165 F CB 1.159 40.096 39.000 -0.106 0.000 1.301 165 F HN 0.092 nan 8.300 nan 0.000 0.449 166 K N 2.515 122.938 120.400 0.039 0.000 2.376 166 K HA 0.585 4.905 4.320 0.000 0.000 0.257 166 K C -1.356 175.188 176.600 -0.093 0.000 0.939 166 K CA -0.829 55.420 56.287 -0.063 0.000 0.809 166 K CB 2.113 34.602 32.500 -0.019 0.000 1.121 166 K HN 0.458 nan 8.250 nan 0.000 0.425 167 I N 3.393 123.817 120.570 -0.243 0.000 2.385 167 I HA 0.302 4.472 4.170 0.000 0.000 0.294 167 I C 0.147 176.073 176.117 -0.319 0.000 0.988 167 I CA -0.688 60.295 61.300 -0.528 0.000 1.265 167 I CB 1.425 39.062 38.000 -0.604 0.000 1.388 167 I HN 0.471 nan 8.210 nan 0.000 0.480 168 R N 5.390 125.806 120.500 -0.140 0.000 2.288 168 R HA 0.407 4.747 4.340 0.000 0.000 0.326 168 R C -0.707 175.463 176.300 -0.216 0.000 0.959 168 R CA -0.678 55.370 56.100 -0.087 0.000 0.834 168 R CB 1.160 31.476 30.300 0.027 0.000 1.157 168 R HN 0.465 nan 8.270 nan 0.000 0.470 169 H N 2.187 121.247 119.070 -0.015 0.000 2.552 169 H HA 0.194 4.750 4.556 0.000 0.000 0.311 169 H C -0.162 175.165 175.328 -0.003 0.000 1.071 169 H CA -0.683 55.343 56.048 -0.036 0.000 1.307 169 H CB 1.115 30.897 29.762 0.034 0.000 1.416 169 H HN 0.360 nan 8.280 nan 0.000 0.464 170 N N 3.217 121.984 118.700 0.111 0.000 2.497 170 N HA 0.035 4.775 4.740 0.000 0.000 0.268 170 N C 0.251 175.817 175.510 0.094 0.000 1.171 170 N CA -0.164 52.935 53.050 0.081 0.000 0.948 170 N CB 0.828 39.350 38.487 0.059 0.000 1.069 170 N HN 0.405 nan 8.380 nan 0.000 0.460 171 I N 1.544 122.159 120.570 0.074 0.000 2.488 171 I HA 0.132 4.302 4.170 0.000 0.000 0.299 171 I C 1.957 178.107 176.117 0.054 0.000 0.984 171 I CA -0.510 60.827 61.300 0.062 0.000 1.250 171 I CB 0.296 38.327 38.000 0.052 0.000 1.389 171 I HN 0.652 nan 8.210 nan 0.000 0.488 172 E N 3.644 123.876 120.200 0.052 0.000 2.171 172 E HA -0.248 4.102 4.350 0.000 0.000 0.197 172 E C 1.130 177.753 176.600 0.039 0.000 0.997 172 E CA 1.764 58.193 56.400 0.048 0.000 0.810 172 E CB -0.768 28.960 29.700 0.047 0.000 0.738 172 E HN 0.791 nan 8.360 nan 0.000 0.467 173 D N -2.026 118.394 120.400 0.034 0.000 2.363 173 D HA 0.226 4.866 4.640 0.000 0.000 0.226 173 D C 1.487 177.803 176.300 0.027 0.000 1.020 173 D CA 1.099 55.116 54.000 0.028 0.000 0.892 173 D CB -0.062 40.753 40.800 0.024 0.000 0.900 173 D HN 0.889 nan 8.370 nan 0.000 0.531 174 G N -0.233 108.586 108.800 0.031 0.000 2.176 174 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 174 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 174 G C 0.468 175.385 174.900 0.028 0.000 0.986 174 G CA 0.442 45.559 45.100 0.029 0.000 0.643 174 G HN 0.806 nan 8.290 nan 0.000 0.522 175 S N -1.158 114.560 115.700 0.031 0.000 2.694 175 S HA 0.823 5.293 4.470 0.000 0.000 0.278 175 S C 0.015 174.640 174.600 0.041 0.000 1.152 175 S CA -0.214 58.005 58.200 0.032 0.000 1.010 175 S CB 2.471 65.689 63.200 0.030 0.000 1.104 175 S HN 1.013 nan 8.310 nan 0.000 0.547 176 V N 1.424 121.364 119.914 0.043 0.000 2.680 176 V HA 0.565 4.685 4.120 0.000 0.000 0.309 176 V C -0.746 175.392 176.094 0.074 0.000 1.052 176 V CA -0.588 61.745 62.300 0.055 0.000 0.908 176 V CB 1.678 33.523 31.823 0.037 0.000 1.001 176 V HN 0.970 nan 8.190 nan 0.000 0.431 177 Q N 4.080 123.950 119.800 0.117 0.000 2.333 177 Q HA 0.507 4.847 4.340 0.000 0.000 0.265 177 Q C -1.591 174.515 176.000 0.176 0.000 0.989 177 Q CA -0.355 55.542 55.803 0.157 0.000 0.842 177 Q CB 1.568 30.424 28.738 0.197 0.000 1.262 177 Q HN 0.601 nan 8.270 nan 0.000 0.451 178 L N 2.865 124.161 121.223 0.123 0.000 2.350 178 L HA 0.780 5.120 4.340 0.000 0.000 0.275 178 L C -0.661 176.232 176.870 0.039 0.000 1.099 178 L CA -0.270 54.604 54.840 0.057 0.000 0.808 178 L CB 1.190 43.266 42.059 0.029 0.000 1.149 178 L HN 0.925 nan 8.230 nan 0.000 0.442 179 A N 3.103 125.872 122.820 -0.084 0.000 2.457 179 A HA 0.370 4.690 4.320 0.000 0.000 0.283 179 A C -0.867 176.611 177.584 -0.178 0.000 1.166 179 A CA -0.663 51.184 52.037 -0.317 0.000 0.740 179 A CB 0.722 19.453 19.000 -0.448 0.000 1.181 179 A HN 0.609 nan 8.150 nan 0.000 0.446 180 D N 1.525 121.823 120.400 -0.169 0.000 2.295 180 D HA 0.399 5.039 4.640 0.000 0.000 0.248 180 D C -0.730 175.459 176.300 -0.185 0.000 1.154 180 D CA 0.459 54.404 54.000 -0.092 0.000 0.857 180 D CB 0.382 41.218 40.800 0.059 0.000 1.117 180 D HN 0.548 nan 8.370 nan 0.000 0.468 181 H N 2.770 121.475 119.070 -0.608 0.000 2.504 181 H HA 0.294 4.850 4.556 0.000 0.000 0.322 181 H C -0.767 174.131 175.328 -0.716 0.000 1.055 181 H CA -0.315 55.309 56.048 -0.706 0.000 1.231 181 H CB 0.448 29.316 29.762 -1.489 0.000 1.417 181 H HN 0.297 nan 8.280 nan 0.000 0.472 182 Y N 1.958 122.216 120.300 -0.072 0.000 2.334 182 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 182 Y C 0.203 176.121 175.900 0.031 0.000 0.960 182 Y CA -0.585 57.526 58.100 0.019 0.000 1.164 182 Y CB 1.372 39.894 38.460 0.104 0.000 1.155 182 Y HN 0.556 nan 8.280 nan 0.000 0.478 183 Q N 2.140 122.032 119.800 0.154 0.000 2.397 183 Q HA 0.822 5.162 4.340 0.000 0.000 0.275 183 Q C -1.587 174.498 176.000 0.141 0.000 1.090 183 Q CA -0.748 55.152 55.803 0.162 0.000 0.809 183 Q CB 2.148 31.015 28.738 0.215 0.000 1.362 183 Q HN 0.756 nan 8.270 nan 0.000 0.431 184 Q N 1.771 121.649 119.800 0.129 0.000 2.359 184 Q HA 0.598 4.939 4.340 0.000 0.000 0.274 184 Q C -1.846 174.214 176.000 0.099 0.000 1.074 184 Q CA -0.789 55.065 55.803 0.086 0.000 0.810 184 Q CB 1.867 30.652 28.738 0.079 0.000 1.342 184 Q HN 0.805 nan 8.270 nan 0.000 0.427 185 N N 0.438 119.152 118.700 0.023 0.000 2.296 185 N HA 0.779 5.520 4.740 0.000 0.000 0.294 185 N C -1.231 174.324 175.510 0.076 0.000 1.033 185 N CA -0.334 52.756 53.050 0.067 0.000 0.839 185 N CB 2.507 40.971 38.487 -0.039 0.000 1.395 185 N HN 0.660 nan 8.380 nan 0.000 0.479 186 T N 0.880 115.583 114.554 0.249 0.000 2.900 186 T HA 0.595 4.945 4.350 0.000 0.000 0.295 186 T C -2.852 172.065 174.700 0.362 0.000 1.044 186 T CA -1.448 60.812 62.100 0.266 0.000 0.995 186 T CB 2.203 71.175 68.868 0.172 0.000 1.072 186 T HN 0.198 nan 8.240 nan 0.000 0.473 187 P HA 0.455 nan 4.420 nan 0.000 0.277 187 P C 0.353 177.759 177.300 0.177 0.000 1.240 187 P CA -0.517 62.729 63.100 0.243 0.000 0.798 187 P CB 0.976 32.772 31.700 0.161 0.000 0.979 188 I N 0.215 120.876 120.570 0.150 0.000 2.494 188 I HA 0.061 4.231 4.170 0.000 0.000 0.250 188 I C 1.625 177.789 176.117 0.080 0.000 1.112 188 I CA 0.830 62.196 61.300 0.110 0.000 1.438 188 I CB -0.528 37.529 38.000 0.095 0.000 1.111 188 I HN 0.426 nan 8.210 nan 0.000 0.431 189 G N 0.340 109.181 108.800 0.069 0.000 2.621 189 G HA2 0.048 4.008 3.960 0.000 0.000 0.271 189 G HA3 0.048 4.008 3.960 0.000 0.000 0.271 189 G C 0.286 175.215 174.900 0.047 0.000 1.236 189 G CA 0.334 45.463 45.100 0.049 0.000 0.958 189 G HN 0.327 nan 8.290 nan 0.000 0.512 190 D N -2.192 118.228 120.400 0.035 0.000 2.369 190 D HA 0.296 4.936 4.640 0.000 0.000 0.211 190 D C 1.291 177.606 176.300 0.024 0.000 1.077 190 D CA 0.137 54.156 54.000 0.032 0.000 0.842 190 D CB 0.157 40.973 40.800 0.027 0.000 0.947 190 D HN 0.677 nan 8.370 nan 0.000 0.509 191 G N 1.389 110.200 108.800 0.018 0.000 2.684 191 G HA2 0.451 4.411 3.960 0.000 0.000 0.255 191 G HA3 0.451 4.411 3.960 0.000 0.000 0.255 191 G C -2.081 172.824 174.900 0.008 0.000 1.219 191 G CA -0.948 44.157 45.100 0.008 0.000 0.901 191 G HN 0.217 nan 8.290 nan 0.000 0.548 192 P HA 0.396 nan 4.420 nan 0.000 0.279 192 P C -0.283 177.007 177.300 -0.017 0.000 1.239 192 P CA -0.361 62.738 63.100 -0.002 0.000 0.789 192 P CB 1.453 33.148 31.700 -0.008 0.000 0.933 193 V N 0.013 119.925 119.914 -0.003 0.000 3.001 193 V HA 0.511 4.631 4.120 0.000 0.000 0.314 193 V C -0.680 175.422 176.094 0.012 0.000 1.099 193 V CA -1.271 61.015 62.300 -0.023 0.000 0.989 193 V CB 1.901 33.726 31.823 0.003 0.000 1.040 193 V HN 0.126 nan 8.190 nan 0.000 0.434 194 L N 3.264 124.483 121.223 -0.007 0.000 2.278 194 L HA 0.466 4.806 4.340 0.000 0.000 0.287 194 L C -0.032 176.896 176.870 0.097 0.000 1.072 194 L CA -0.040 54.798 54.840 -0.003 0.000 0.819 194 L CB 0.457 42.463 42.059 -0.090 0.000 1.176 194 L HN 0.573 nan 8.230 nan 0.000 0.435 195 L N 7.081 128.339 121.223 0.058 0.000 2.265 195 L HA 0.438 4.779 4.340 0.000 0.000 0.288 195 L C -1.858 175.058 176.870 0.077 0.000 1.058 195 L CA -1.524 53.351 54.840 0.058 0.000 0.809 195 L CB 1.179 43.259 42.059 0.036 0.000 1.179 195 L HN 0.461 nan 8.230 nan 0.000 0.429 196 P HA 0.234 nan 4.420 nan 0.000 0.283 196 P C -0.721 176.758 177.300 0.299 0.000 1.278 196 P CA -0.488 62.806 63.100 0.324 0.000 0.834 196 P CB 1.286 33.216 31.700 0.383 0.000 1.150 197 D N -1.134 119.476 120.400 0.350 0.000 2.348 197 D HA 0.152 4.792 4.640 0.000 0.000 0.249 197 D C 0.032 176.444 176.300 0.186 0.000 1.110 197 D CA -0.372 53.713 54.000 0.141 0.000 0.967 197 D CB -0.198 40.617 40.800 0.026 0.000 1.139 197 D HN 0.421 nan 8.370 nan 0.000 0.466 198 N N 1.532 120.320 118.700 0.147 0.000 2.411 198 N HA 0.207 4.947 4.740 0.000 0.000 0.261 198 N C 0.117 175.777 175.510 0.251 0.000 1.248 198 N CA 0.390 53.548 53.050 0.180 0.000 0.885 198 N CB 0.207 38.772 38.487 0.128 0.000 1.062 198 N HN 0.555 nan 8.380 nan 0.000 0.471 199 H N -0.308 118.824 119.070 0.103 0.000 2.950 199 H HA 0.412 4.968 4.556 0.000 0.000 0.272 199 H C -1.412 174.025 175.328 0.182 0.000 1.495 199 H CA -0.946 55.149 56.048 0.080 0.000 1.183 199 H CB 0.622 30.332 29.762 -0.088 0.000 1.867 199 H HN 0.555 nan 8.280 nan 0.000 0.597 200 Y N -0.543 119.690 120.300 -0.113 0.000 2.625 200 Y HA 0.695 5.245 4.550 0.000 0.000 0.338 200 Y C -1.864 173.916 175.900 -0.201 0.000 1.123 200 Y CA -1.423 56.501 58.100 -0.294 0.000 1.046 200 Y CB 1.428 39.596 38.460 -0.487 0.000 1.299 200 Y HN 0.532 nan 8.280 nan 0.000 0.464 201 L N 2.124 123.311 121.223 -0.059 0.000 2.329 201 L HA 0.593 4.934 4.340 0.000 0.000 0.279 201 L C -0.277 176.627 176.870 0.058 0.000 1.014 201 L CA -0.995 53.791 54.840 -0.090 0.000 0.814 201 L CB 2.045 44.073 42.059 -0.052 0.000 1.257 201 L HN 0.742 nan 8.230 nan 0.000 0.424 202 S N 1.509 117.195 115.700 -0.023 0.000 2.438 202 S HA 0.543 5.013 4.470 0.000 0.000 0.316 202 S C -1.022 173.564 174.600 -0.024 0.000 1.084 202 S CA -0.324 57.914 58.200 0.064 0.000 1.107 202 S CB 0.213 63.461 63.200 0.080 0.000 0.981 202 S HN 0.259 nan 8.310 nan 0.000 0.466 203 Y N 2.427 122.728 120.300 0.000 0.000 2.420 203 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 203 Y C 0.590 176.539 175.900 0.081 0.000 1.094 203 Y CA -0.456 57.665 58.100 0.034 0.000 1.126 203 Y CB 1.450 39.916 38.460 0.010 0.000 1.217 203 Y HN 0.489 nan 8.280 nan 0.000 0.462 204 Q N 1.576 121.540 119.800 0.273 0.000 2.331 204 Q HA 0.649 4.989 4.340 0.000 0.000 0.272 204 Q C -1.504 174.647 176.000 0.252 0.000 1.062 204 Q CA -0.785 55.166 55.803 0.247 0.000 0.806 204 Q CB 2.597 31.467 28.738 0.220 0.000 1.312 204 Q HN 0.664 nan 8.270 nan 0.000 0.431 205 S N 0.549 116.379 115.700 0.217 0.000 2.564 205 S HA 0.894 5.364 4.470 0.000 0.000 0.274 205 S C -1.560 173.108 174.600 0.113 0.000 1.124 205 S CA -0.783 57.490 58.200 0.122 0.000 0.869 205 S CB 1.972 65.179 63.200 0.011 0.000 1.105 205 S HN 0.653 nan 8.310 nan 0.000 0.472 206 A N 2.160 125.004 122.820 0.040 0.000 2.398 206 A HA 0.778 5.098 4.320 0.000 0.000 0.301 206 A C -1.289 176.270 177.584 -0.042 0.000 1.041 206 A CA -0.638 51.415 52.037 0.027 0.000 0.711 206 A CB 0.755 19.786 19.000 0.052 0.000 1.240 206 A HN 0.711 nan 8.150 nan 0.000 0.420 207 L N 2.105 123.266 121.223 -0.103 0.000 2.325 207 L HA 0.833 5.173 4.340 0.000 0.000 0.278 207 L C 0.566 177.395 176.870 -0.069 0.000 1.023 207 L CA -0.446 54.242 54.840 -0.252 0.000 0.811 207 L CB 1.737 43.321 42.059 -0.791 0.000 1.249 207 L HN 0.931 nan 8.230 nan 0.000 0.431 208 S N 1.951 117.699 115.700 0.079 0.000 2.727 208 S HA 0.651 5.121 4.470 0.000 0.000 0.278 208 S C -1.524 173.187 174.600 0.186 0.000 1.186 208 S CA -0.982 57.352 58.200 0.223 0.000 0.836 208 S CB 2.622 65.886 63.200 0.106 0.000 1.186 208 S HN 0.483 nan 8.310 nan 0.000 0.499 209 K N 0.733 121.199 120.400 0.110 0.000 2.395 209 K HA 0.506 4.826 4.320 0.000 0.000 0.247 209 K C -1.758 174.971 176.600 0.215 0.000 0.973 209 K CA -0.593 55.752 56.287 0.097 0.000 0.828 209 K CB 1.582 34.063 32.500 -0.031 0.000 1.272 209 K HN 0.787 nan 8.250 nan 0.000 0.439 210 D N 2.409 123.073 120.400 0.440 0.000 2.373 210 D HA 0.217 4.857 4.640 0.000 0.000 0.227 210 D C -1.652 174.672 176.300 0.040 0.000 1.091 210 D CA -2.296 51.766 54.000 0.102 0.000 0.840 210 D CB 1.429 42.171 40.800 -0.097 0.000 1.060 210 D HN 0.027 nan 8.370 nan 0.000 0.502 211 P HA -0.128 nan 4.420 nan 0.000 0.217 211 P C 0.345 177.633 177.300 -0.020 0.000 1.148 211 P CA 1.048 64.155 63.100 0.011 0.000 0.828 211 P CB 0.220 31.923 31.700 0.005 0.000 0.783 212 N N -0.496 118.173 118.700 -0.052 0.000 2.270 212 N HA 0.024 4.764 4.740 0.000 0.000 0.198 212 N C 0.288 175.732 175.510 -0.109 0.000 1.117 212 N CA 0.079 53.090 53.050 -0.065 0.000 0.845 212 N CB 0.227 38.678 38.487 -0.061 0.000 0.980 212 N HN 0.223 nan 8.380 nan 0.000 0.486 213 E N 1.335 121.429 120.200 -0.178 0.000 2.174 213 E HA 0.199 4.549 4.350 0.000 0.000 0.282 213 E C 0.326 176.825 176.600 -0.168 0.000 0.992 213 E CA -0.295 55.928 56.400 -0.295 0.000 0.803 213 E CB 1.371 30.625 29.700 -0.744 0.000 1.090 213 E HN -0.220 nan 8.360 nan 0.000 0.396 214 K N 2.603 122.944 120.400 -0.098 0.000 2.323 214 K HA 0.221 4.541 4.320 0.000 0.000 0.197 214 K C 0.120 176.735 176.600 0.025 0.000 1.043 214 K CA 0.251 56.525 56.287 -0.021 0.000 0.997 214 K CB 0.357 32.847 32.500 -0.015 0.000 0.807 214 K HN 0.420 nan 8.250 nan 0.000 0.497 215 R N 0.997 121.507 120.500 0.018 0.000 2.577 215 R HA 0.090 4.430 4.340 0.000 0.000 0.269 215 R C -0.414 176.022 176.300 0.226 0.000 1.084 215 R CA -0.744 55.414 56.100 0.097 0.000 1.163 215 R CB 0.278 30.630 30.300 0.086 0.000 1.100 215 R HN -0.027 nan 8.270 nan 0.000 0.547 216 D N 1.884 122.445 120.400 0.267 0.000 2.450 216 D HA -0.026 4.614 4.640 0.000 0.000 0.247 216 D C -0.327 176.299 176.300 0.543 0.000 1.162 216 D CA 0.912 55.145 54.000 0.389 0.000 0.879 216 D CB 0.325 41.347 40.800 0.370 0.000 1.163 216 D HN 0.571 nan 8.370 nan 0.000 0.472 217 H N 1.467 120.592 119.070 0.091 0.000 2.902 217 H HA 0.510 5.066 4.556 0.000 0.000 0.297 217 H C -1.662 173.074 175.328 -0.987 0.000 1.406 217 H CA -1.091 54.739 56.048 -0.364 0.000 1.134 217 H CB 0.823 30.488 29.762 -0.162 0.000 1.833 217 H HN 0.437 nan 8.280 nan 0.000 0.527 218 M N 1.958 120.978 119.600 -0.966 0.000 2.365 218 M HA 0.454 4.934 4.480 0.000 0.000 0.287 218 M C -2.129 174.096 176.300 -0.125 0.000 1.154 218 M CA -0.753 54.131 55.300 -0.694 0.000 0.941 218 M CB 2.290 34.375 32.600 -0.857 0.000 1.704 218 M HN 0.359 nan 8.290 nan 0.000 0.479 219 V N 4.988 124.885 119.914 -0.028 0.000 2.394 219 V HA 0.577 4.697 4.120 0.000 0.000 0.282 219 V C -0.885 175.219 176.094 0.016 0.000 1.031 219 V CA -0.681 61.627 62.300 0.012 0.000 0.881 219 V CB 1.347 33.186 31.823 0.026 0.000 0.982 219 V HN 0.751 nan 8.190 nan 0.000 0.451 220 L N 6.318 127.564 121.223 0.039 0.000 2.362 220 L HA 0.732 5.072 4.340 0.000 0.000 0.275 220 L C -1.088 175.764 176.870 -0.030 0.000 0.998 220 L CA -0.304 54.560 54.840 0.041 0.000 0.820 220 L CB 1.663 43.844 42.059 0.202 0.000 1.270 220 L HN 0.638 nan 8.230 nan 0.000 0.415 221 L N 4.379 125.559 121.223 -0.072 0.000 2.333 221 L HA 0.628 4.968 4.340 0.000 0.000 0.280 221 L C -0.865 175.904 176.870 -0.169 0.000 1.004 221 L CA 0.002 54.750 54.840 -0.153 0.000 0.820 221 L CB 1.510 43.475 42.059 -0.157 0.000 1.247 221 L HN 0.718 nan 8.230 nan 0.000 0.416 222 E N 3.735 123.784 120.200 -0.251 0.000 2.288 222 E HA 0.467 4.817 4.350 0.000 0.000 0.268 222 E C -1.730 174.632 176.600 -0.396 0.000 0.885 222 E CA -0.642 55.657 56.400 -0.168 0.000 0.767 222 E CB 2.470 32.181 29.700 0.017 0.000 1.220 222 E HN 0.302 nan 8.360 nan 0.000 0.427 223 F N 1.336 121.277 119.950 -0.016 0.000 2.499 223 F HA 0.356 4.883 4.527 0.000 0.000 0.333 223 F C -0.644 175.038 175.800 -0.198 0.000 1.138 223 F CA -0.761 57.202 58.000 -0.062 0.000 0.945 223 F CB 1.622 40.609 39.000 -0.022 0.000 1.181 223 F HN 0.088 nan 8.300 nan 0.000 0.435 224 V N 1.789 121.646 119.914 -0.095 0.000 2.588 224 V HA 0.756 4.876 4.120 0.000 0.000 0.304 224 V C -0.382 175.578 176.094 -0.224 0.000 1.042 224 V CA -0.671 61.386 62.300 -0.405 0.000 0.877 224 V CB 1.796 33.234 31.823 -0.642 0.000 0.996 224 V HN 0.719 nan 8.190 nan 0.000 0.425 225 T N 2.823 117.230 114.554 -0.245 0.000 2.916 225 T HA 0.759 5.109 4.350 0.000 0.000 0.298 225 T C -0.307 174.205 174.700 -0.313 0.000 1.031 225 T CA 0.159 62.127 62.100 -0.221 0.000 0.993 225 T CB 1.598 70.384 68.868 -0.137 0.000 1.045 225 T HN 1.225 nan 8.240 nan 0.000 0.454 226 A N 2.661 125.211 122.820 -0.451 0.000 2.322 226 A HA 0.956 5.276 4.320 0.000 0.000 0.269 226 A C 0.376 177.667 177.584 -0.487 0.000 1.094 226 A CA 0.108 51.787 52.037 -0.597 0.000 0.807 226 A CB 0.234 18.493 19.000 -1.234 0.000 1.047 226 A HN 1.616 nan 8.150 nan 0.000 0.487 227 A N -0.692 121.784 122.820 -0.574 0.000 2.511 227 A HA 0.745 5.065 4.320 0.000 0.000 0.293 227 A C 0.470 177.668 177.584 -0.642 0.000 1.098 227 A CA 0.049 51.738 52.037 -0.580 0.000 0.643 227 A CB -0.102 18.499 19.000 -0.666 0.000 1.302 227 A HN 2.662 nan 8.150 nan 0.000 0.446 228 G N -1.225 107.374 108.800 -0.335 0.000 2.144 228 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 228 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 228 G C -0.005 174.907 174.900 0.019 0.000 0.988 228 G CA 0.377 45.452 45.100 -0.042 0.000 0.659 228 G HN 1.211 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.562 120.570 -0.014 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.302 61.300 0.003 0.000 1.566 229 I CB 0.000 37.917 38.000 -0.138 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494