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 4azu_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.061 0.000 1.274 1 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 2 E N -2.303 117.892 120.200 -0.008 0.000 3.948 2 E HA -0.317 4.034 4.350 0.001 0.000 0.200 2 E C 0.829 177.476 176.600 0.078 0.000 1.198 2 E CA 2.002 58.425 56.400 0.037 0.000 2.232 2 E CB -1.764 27.941 29.700 0.008 0.000 1.824 2 E HN 1.122 nan 8.360 nan 0.000 0.346 3 c N 2.326 120.913 118.600 -0.021 0.000 2.525 3 c HA 0.436 5.007 4.570 0.001 0.000 0.313 3 c C 0.424 174.195 174.090 -0.531 0.000 1.311 3 c CA 0.192 56.487 56.329 -0.057 0.000 1.725 3 c CB -1.602 40.879 42.510 -0.048 0.000 1.926 3 c HN 0.408 nan 8.230 nan 0.000 0.595 4 S N -1.111 114.227 115.700 -0.605 0.000 2.579 4 S HA 0.781 5.251 4.470 0.001 0.000 0.272 4 S C -1.327 172.898 174.600 -0.625 0.000 1.141 4 S CA -0.620 57.076 58.200 -0.840 0.000 0.843 4 S CB 1.873 64.784 63.200 -0.481 0.000 1.122 4 S HN 0.042 nan 8.310 nan 0.000 0.468 5 V N 0.820 120.367 119.914 -0.612 0.000 2.888 5 V HA 0.555 4.675 4.120 0.001 0.000 0.309 5 V C -1.983 173.911 176.094 -0.335 0.000 1.114 5 V CA -0.616 61.479 62.300 -0.342 0.000 0.940 5 V CB 2.172 33.873 31.823 -0.203 0.000 1.021 5 V HN 1.054 nan 8.190 nan 0.000 0.426 6 D N 5.311 125.573 120.400 -0.230 0.000 2.217 6 D HA 0.559 5.200 4.640 0.001 0.000 0.243 6 D C -0.536 175.658 176.300 -0.176 0.000 1.054 6 D CA 0.191 54.074 54.000 -0.196 0.000 0.838 6 D CB 2.501 43.224 40.800 -0.128 0.000 1.162 6 D HN 0.588 nan 8.370 nan 0.000 0.472 7 I N 0.877 121.333 120.570 -0.189 0.000 2.828 7 I HA 0.296 4.467 4.170 0.001 0.000 0.302 7 I C -1.520 174.585 176.117 -0.021 0.000 1.101 7 I CA -0.640 60.570 61.300 -0.150 0.000 1.031 7 I CB 1.996 39.785 38.000 -0.353 0.000 1.231 7 I HN 0.293 nan 8.210 nan 0.000 0.427 8 Q N 5.109 124.960 119.800 0.084 0.000 2.389 8 Q HA 0.702 5.042 4.340 0.001 0.000 0.277 8 Q C -1.288 174.852 176.000 0.234 0.000 1.082 8 Q CA -1.084 54.804 55.803 0.143 0.000 0.810 8 Q CB 2.359 31.151 28.738 0.090 0.000 1.374 8 Q HN 0.751 nan 8.270 nan 0.000 0.422 9 G N 1.734 110.610 108.800 0.126 0.000 2.544 9 G HA2 0.490 4.450 3.960 0.001 0.000 0.313 9 G HA3 0.490 4.450 3.960 0.001 0.000 0.313 9 G C -0.851 173.897 174.900 -0.253 0.000 1.316 9 G CA -0.540 44.413 45.100 -0.244 0.000 0.944 9 G HN 0.729 nan 8.290 nan 0.000 0.489 10 N N 0.374 118.956 118.700 -0.198 0.000 2.725 10 N HA 0.305 5.046 4.740 0.001 0.000 0.312 10 N C 0.069 175.596 175.510 0.029 0.000 1.295 10 N CA -0.946 52.084 53.050 -0.033 0.000 0.914 10 N CB 0.889 39.380 38.487 0.007 0.000 1.177 10 N HN 0.142 nan 8.380 nan 0.000 0.601 11 D N -1.042 119.423 120.400 0.108 0.000 2.363 11 D HA -0.033 4.607 4.640 0.001 0.000 0.226 11 D C 0.172 176.475 176.300 0.006 0.000 1.020 11 D CA 0.819 54.877 54.000 0.096 0.000 0.892 11 D CB -0.062 40.794 40.800 0.093 0.000 0.900 11 D HN 0.549 nan 8.370 nan 0.000 0.531 12 Q N -0.215 119.569 119.800 -0.028 0.000 2.201 12 Q HA 0.241 4.581 4.340 0.001 0.000 0.217 12 Q C 0.313 176.242 176.000 -0.118 0.000 0.860 12 Q CA -0.277 55.493 55.803 -0.056 0.000 0.984 12 Q CB 0.177 28.894 28.738 -0.036 0.000 1.095 12 Q HN 0.104 nan 8.270 nan 0.000 0.477 13 M N 0.759 120.251 119.600 -0.180 0.000 2.360 13 M HA -0.297 4.183 4.480 0.001 0.000 0.202 13 M C -1.446 174.648 176.300 -0.343 0.000 0.390 13 M CA 0.895 55.990 55.300 -0.342 0.000 0.470 13 M CB -0.574 31.813 32.600 -0.355 0.000 1.637 13 M HN 0.246 nan 8.290 nan 0.000 0.885 14 Q N -0.162 119.445 119.800 -0.323 0.000 2.359 14 Q HA 0.576 4.916 4.340 0.001 0.000 0.274 14 Q C -1.176 174.678 176.000 -0.243 0.000 1.074 14 Q CA -0.765 54.892 55.803 -0.244 0.000 0.810 14 Q CB 1.805 30.488 28.738 -0.092 0.000 1.342 14 Q HN 0.269 nan 8.270 nan 0.000 0.427 15 F N 1.945 121.860 119.950 -0.059 0.000 2.371 15 F HA 0.130 4.657 4.527 0.000 0.000 0.329 15 F C 1.635 177.458 175.800 0.038 0.000 1.107 15 F CA -0.792 57.212 58.000 0.008 0.000 1.137 15 F CB 0.663 39.761 39.000 0.163 0.000 1.214 15 F HN 0.574 nan 8.300 nan 0.000 0.536 16 N N -0.276 118.588 118.700 0.273 0.000 2.521 16 N HA -0.074 4.667 4.740 0.001 0.000 0.188 16 N C 0.114 175.716 175.510 0.153 0.000 1.146 16 N CA 0.491 53.633 53.050 0.153 0.000 0.893 16 N CB 0.179 38.724 38.487 0.096 0.000 0.975 16 N HN 0.542 nan 8.380 nan 0.000 0.451 17 T N -0.728 113.957 114.554 0.219 0.000 2.853 17 T HA 0.410 4.761 4.350 0.001 0.000 0.311 17 T C -1.311 173.611 174.700 0.370 0.000 1.307 17 T CA -0.746 61.484 62.100 0.217 0.000 1.019 17 T CB 0.921 69.873 68.868 0.140 0.000 1.264 17 T HN 0.137 nan 8.240 nan 0.000 0.497 18 N N 1.034 119.926 118.700 0.321 0.000 2.305 18 N HA 0.580 5.320 4.740 0.001 0.000 0.248 18 N C -0.969 174.697 175.510 0.260 0.000 1.290 18 N CA -0.336 52.883 53.050 0.281 0.000 0.873 18 N CB 1.592 40.158 38.487 0.130 0.000 1.261 18 N HN 0.729 nan 8.380 nan 0.000 0.504 19 A N 0.860 123.917 122.820 0.396 0.000 2.500 19 A HA 0.581 4.902 4.320 0.001 0.000 0.291 19 A C -1.489 176.283 177.584 0.313 0.000 1.048 19 A CA -0.408 51.826 52.037 0.328 0.000 0.791 19 A CB 0.792 19.898 19.000 0.176 0.000 1.309 19 A HN 0.120 nan 8.150 nan 0.000 0.397 20 I N 1.474 122.245 120.570 0.335 0.000 2.608 20 I HA 0.544 4.715 4.170 0.001 0.000 0.295 20 I C -0.262 175.927 176.117 0.120 0.000 1.049 20 I CA -0.503 60.904 61.300 0.178 0.000 1.063 20 I CB 2.787 40.857 38.000 0.116 0.000 1.248 20 I HN 0.575 nan 8.210 nan 0.000 0.424 21 T N 4.863 119.450 114.554 0.054 0.000 2.792 21 T HA 0.479 4.829 4.350 0.001 0.000 0.280 21 T C -0.478 174.156 174.700 -0.111 0.000 0.990 21 T CA -0.446 61.656 62.100 0.003 0.000 0.960 21 T CB 1.819 70.708 68.868 0.034 0.000 0.939 21 T HN 0.151 nan 8.240 nan 0.000 0.439 22 V N 3.404 123.190 119.914 -0.212 0.000 2.398 22 V HA 0.331 4.451 4.120 0.001 0.000 0.286 22 V C 0.043 176.052 176.094 -0.141 0.000 1.026 22 V CA -0.858 61.206 62.300 -0.394 0.000 0.868 22 V CB 1.690 33.162 31.823 -0.585 0.000 0.982 22 V HN 0.806 nan 8.190 nan 0.000 0.443 23 D N 3.390 123.752 120.400 -0.064 0.000 2.304 23 D HA 0.185 4.825 4.640 0.001 0.000 0.250 23 D C 1.014 177.304 176.300 -0.016 0.000 1.107 23 D CA -0.121 53.870 54.000 -0.015 0.000 0.885 23 D CB 1.422 42.232 40.800 0.016 0.000 1.192 23 D HN 0.443 nan 8.370 nan 0.000 0.436 24 K N 0.866 121.262 120.400 -0.006 0.000 2.360 24 K HA -0.088 4.232 4.320 0.001 0.000 0.201 24 K C 1.658 178.260 176.600 0.004 0.000 1.046 24 K CA 0.995 57.283 56.287 0.000 0.000 0.945 24 K CB 0.108 32.614 32.500 0.009 0.000 0.750 24 K HN 0.408 nan 8.250 nan 0.000 0.464 25 S N -0.141 115.562 115.700 0.005 0.000 2.489 25 S HA -0.022 4.448 4.470 0.001 0.000 0.228 25 S C 0.919 175.521 174.600 0.005 0.000 0.995 25 S CA -0.078 58.125 58.200 0.005 0.000 0.934 25 S CB -0.393 62.810 63.200 0.006 0.000 0.771 25 S HN 0.148 nan 8.310 nan 0.000 0.522 26 c N 3.039 121.645 118.600 0.009 0.000 2.632 26 c HA 0.307 4.877 4.570 0.001 0.000 0.415 26 c C 1.754 175.842 174.090 -0.003 0.000 1.332 26 c CA -0.565 55.771 56.329 0.013 0.000 1.874 26 c CB 0.169 42.714 42.510 0.058 0.000 2.596 26 c HN 0.547 nan 8.230 nan 0.000 0.590 27 K N 0.957 121.350 120.400 -0.012 0.000 2.098 27 K HA 0.007 4.327 4.320 0.001 0.000 0.203 27 K C 0.621 177.205 176.600 -0.027 0.000 1.051 27 K CA 1.021 57.300 56.287 -0.014 0.000 0.957 27 K CB 0.138 32.629 32.500 -0.015 0.000 0.738 27 K HN 0.712 nan 8.250 nan 0.000 0.447 28 Q N -0.639 119.129 119.800 -0.053 0.000 2.433 28 Q HA 0.409 4.749 4.340 0.001 0.000 0.279 28 Q C -1.609 174.306 176.000 -0.142 0.000 1.105 28 Q CA -0.821 54.917 55.803 -0.107 0.000 0.815 28 Q CB 2.294 30.971 28.738 -0.102 0.000 1.403 28 Q HN -0.049 nan 8.270 nan 0.000 0.435 29 F N 0.240 119.840 119.950 -0.582 0.000 2.556 29 F HA 0.460 4.987 4.527 0.000 0.000 0.314 29 F C -1.007 174.407 175.800 -0.643 0.000 1.106 29 F CA -0.256 57.355 58.000 -0.649 0.000 0.911 29 F CB 2.139 40.617 39.000 -0.870 0.000 1.190 29 F HN 0.321 nan 8.300 nan 0.000 0.448 30 T N 5.237 119.269 114.554 -0.870 0.000 2.807 30 T HA 0.588 4.939 4.350 0.001 0.000 0.279 30 T C -1.088 173.179 174.700 -0.723 0.000 0.993 30 T CA -0.555 61.183 62.100 -0.602 0.000 0.970 30 T CB 1.537 70.149 68.868 -0.427 0.000 0.950 30 T HN 0.325 nan 8.240 nan 0.000 0.441 31 V N 4.799 124.398 119.914 -0.526 0.000 2.417 31 V HA 0.435 4.556 4.120 0.001 0.000 0.291 31 V C -0.304 175.530 176.094 -0.434 0.000 1.024 31 V CA -0.981 60.944 62.300 -0.624 0.000 0.861 31 V CB 1.511 32.716 31.823 -1.031 0.000 0.985 31 V HN 0.785 nan 8.190 nan 0.000 0.436 32 N N 4.427 122.907 118.700 -0.367 0.000 2.446 32 N HA 0.509 5.249 4.740 0.001 0.000 0.265 32 N C -1.078 174.321 175.510 -0.185 0.000 0.975 32 N CA -0.423 52.491 53.050 -0.226 0.000 0.928 32 N CB 2.621 40.998 38.487 -0.184 0.000 1.160 32 N HN 0.497 nan 8.380 nan 0.000 0.495 33 L N 2.067 123.229 121.223 -0.101 0.000 2.329 33 L HA 0.545 4.885 4.340 0.001 0.000 0.279 33 L C -0.123 176.778 176.870 0.051 0.000 1.014 33 L CA -0.280 54.551 54.840 -0.016 0.000 0.814 33 L CB 1.390 43.489 42.059 0.067 0.000 1.257 33 L HN 0.556 nan 8.230 nan 0.000 0.424 34 S N 2.301 118.051 115.700 0.084 0.000 2.599 34 S HA 0.555 5.026 4.470 0.001 0.000 0.294 34 S C -0.953 173.773 174.600 0.211 0.000 1.094 34 S CA -0.674 57.598 58.200 0.120 0.000 0.931 34 S CB 1.502 64.746 63.200 0.073 0.000 1.093 34 S HN 0.752 nan 8.310 nan 0.000 0.488 35 H N 2.376 121.513 119.070 0.111 0.000 2.736 35 H HA 0.489 5.045 4.556 0.000 0.000 0.271 35 H C -2.871 172.508 175.328 0.084 0.000 1.184 35 H CA -2.189 53.943 56.048 0.140 0.000 1.378 35 H CB 0.850 30.695 29.762 0.140 0.000 1.428 35 H HN 0.458 nan 8.280 nan 0.000 0.500 36 P HA 0.285 nan 4.420 nan 0.000 0.268 36 P C 0.564 178.018 177.300 0.257 0.000 1.208 36 P CA 0.956 64.175 63.100 0.198 0.000 0.777 36 P CB 1.219 32.994 31.700 0.125 0.000 0.875 37 G N 1.869 110.742 108.800 0.121 0.000 2.352 37 G HA2 -0.141 3.820 3.960 0.001 0.000 0.324 37 G HA3 -0.141 3.820 3.960 0.001 0.000 0.324 37 G C -0.040 174.861 174.900 0.002 0.000 1.249 37 G CA -0.261 44.891 45.100 0.086 0.000 1.053 37 G HN 0.486 nan 8.290 nan 0.000 0.492 38 N N -0.759 117.928 118.700 -0.022 0.000 2.129 38 N HA 0.167 4.908 4.740 0.001 0.000 0.222 38 N C 0.596 176.059 175.510 -0.080 0.000 1.303 38 N CA -0.022 52.999 53.050 -0.048 0.000 0.897 38 N CB 0.910 39.386 38.487 -0.019 0.000 1.093 38 N HN 0.431 nan 8.380 nan 0.000 0.501 39 L N 3.502 124.669 121.223 -0.093 0.000 2.397 39 L HA 0.312 4.653 4.340 0.001 0.000 0.271 39 L C -1.875 174.896 176.870 -0.164 0.000 1.148 39 L CA -1.331 53.454 54.840 -0.092 0.000 0.825 39 L CB 0.707 42.742 42.059 -0.040 0.000 1.117 39 L HN -0.120 nan 8.230 nan 0.000 0.456 40 P HA 0.068 nan 4.420 nan 0.000 0.276 40 P C -0.071 177.183 177.300 -0.076 0.000 1.261 40 P CA -0.592 62.457 63.100 -0.084 0.000 0.800 40 P CB 1.071 32.754 31.700 -0.029 0.000 1.066 41 K N 1.530 121.910 120.400 -0.034 0.000 2.074 41 K HA -0.226 4.094 4.320 0.001 0.000 0.209 41 K C 1.652 178.335 176.600 0.139 0.000 1.048 41 K CA 2.447 58.753 56.287 0.031 0.000 0.926 41 K CB -0.524 32.021 32.500 0.074 0.000 0.713 41 K HN 0.543 nan 8.250 nan 0.000 0.444 42 N N -0.943 117.857 118.700 0.165 0.000 2.550 42 N HA -0.089 4.651 4.740 0.001 0.000 0.186 42 N C 1.096 176.808 175.510 0.337 0.000 1.110 42 N CA 0.769 53.991 53.050 0.287 0.000 0.912 42 N CB 0.420 39.010 38.487 0.172 0.000 0.968 42 N HN -0.015 nan 8.380 nan 0.000 0.448 43 V N -0.884 119.119 119.914 0.149 0.000 2.908 43 V HA 0.264 4.384 4.120 0.001 0.000 0.240 43 V C 0.779 176.789 176.094 -0.141 0.000 1.117 43 V CA 0.736 63.102 62.300 0.109 0.000 1.133 43 V CB 0.055 31.906 31.823 0.046 0.000 0.857 43 V HN 0.407 nan 8.190 nan 0.000 0.478 44 M N 0.883 120.279 119.600 -0.340 0.000 3.637 44 M HA 0.537 5.018 4.480 0.001 0.000 0.452 44 M C 0.217 176.130 176.300 -0.645 0.000 1.718 44 M CA -0.356 54.636 55.300 -0.513 0.000 0.690 44 M CB 0.272 32.775 32.600 -0.161 0.000 1.448 44 M HN 0.147 nan 8.290 nan 0.000 0.524 45 G N 0.452 108.787 108.800 -0.775 0.000 2.544 45 G HA2 0.430 4.390 3.960 0.001 0.000 0.242 45 G HA3 0.430 4.390 3.960 0.001 0.000 0.242 45 G C -0.854 173.828 174.900 -0.363 0.000 1.247 45 G CA -0.095 44.818 45.100 -0.312 0.000 0.840 45 G HN 0.616 nan 8.290 nan 0.000 0.578 46 H N 0.102 119.275 119.070 0.172 0.000 2.821 46 H HA 0.425 4.981 4.556 0.001 0.000 0.373 46 H C -0.270 175.221 175.328 0.272 0.000 1.165 46 H CA -0.816 55.341 56.048 0.181 0.000 1.154 46 H CB 2.395 32.200 29.762 0.071 0.000 1.765 46 H HN 0.686 nan 8.280 nan 0.000 0.549 47 N N -0.017 118.959 118.700 0.460 0.000 2.571 47 N HA 0.194 4.934 4.740 0.001 0.000 0.273 47 N C -1.603 174.206 175.510 0.498 0.000 1.340 47 N CA -0.948 52.350 53.050 0.413 0.000 0.789 47 N CB 1.693 40.376 38.487 0.325 0.000 1.514 47 N HN 0.596 nan 8.380 nan 0.000 0.499 48 W N 1.135 122.566 121.300 0.218 0.000 2.361 48 W HA 0.692 5.352 4.660 0.000 0.000 0.314 48 W C -1.750 174.774 176.519 0.009 0.000 1.041 48 W CA -0.543 56.875 57.345 0.121 0.000 1.241 48 W CB 0.967 30.421 29.460 -0.011 0.000 1.279 48 W HN 0.334 nan 8.180 nan 0.000 0.436 49 V N 7.910 127.420 119.914 -0.673 0.000 2.588 49 V HA 0.448 4.569 4.120 0.001 0.000 0.304 49 V C -0.911 174.459 176.094 -1.207 0.000 1.042 49 V CA -1.038 60.803 62.300 -0.766 0.000 0.877 49 V CB 1.434 32.782 31.823 -0.791 0.000 0.996 49 V HN 0.420 nan 8.190 nan 0.000 0.425 50 L N 5.027 125.757 121.223 -0.822 0.000 2.329 50 L HA 0.939 5.279 4.340 0.001 0.000 0.279 50 L C 0.068 176.820 176.870 -0.197 0.000 1.014 50 L CA 0.676 55.165 54.840 -0.585 0.000 0.814 50 L CB 1.827 43.524 42.059 -0.603 0.000 1.257 50 L HN 0.956 nan 8.230 nan 0.000 0.424 51 S N 0.927 116.666 115.700 0.066 0.000 2.727 51 S HA 0.672 5.142 4.470 0.001 0.000 0.278 51 S C -0.458 174.304 174.600 0.270 0.000 1.186 51 S CA -0.220 58.086 58.200 0.177 0.000 0.836 51 S CB 0.850 64.200 63.200 0.249 0.000 1.186 51 S HN 0.850 nan 8.310 nan 0.000 0.499 52 T N -1.106 113.568 114.554 0.200 0.000 2.868 52 T HA 0.646 4.997 4.350 0.001 0.000 0.292 52 T C 1.606 176.316 174.700 0.017 0.000 1.028 52 T CA -0.231 61.910 62.100 0.069 0.000 1.059 52 T CB 0.671 69.519 68.868 -0.032 0.000 0.991 52 T HN 1.348 nan 8.240 nan 0.000 0.531 53 A N 1.476 124.261 122.820 -0.058 0.000 1.940 53 A HA 0.143 4.463 4.320 0.001 0.000 0.219 53 A C 2.596 180.131 177.584 -0.082 0.000 1.176 53 A CA 1.691 53.687 52.037 -0.068 0.000 0.631 53 A CB -1.470 17.479 19.000 -0.086 0.000 0.814 53 A HN 1.243 nan 8.150 nan 0.000 0.446 54 A N -0.669 122.106 122.820 -0.075 0.000 2.067 54 A HA -0.110 4.211 4.320 0.001 0.000 0.219 54 A C 1.571 179.121 177.584 -0.057 0.000 1.158 54 A CA 1.718 53.716 52.037 -0.066 0.000 0.661 54 A CB -0.301 18.665 19.000 -0.057 0.000 0.801 54 A HN 0.431 nan 8.150 nan 0.000 0.452 55 D N -1.388 118.988 120.400 -0.040 0.000 2.354 55 D HA 0.036 4.677 4.640 0.001 0.000 0.209 55 D C 1.707 177.972 176.300 -0.059 0.000 1.015 55 D CA 0.345 54.330 54.000 -0.025 0.000 0.867 55 D CB -0.086 40.727 40.800 0.022 0.000 0.933 55 D HN 0.526 nan 8.370 nan 0.000 0.520 56 M N 0.508 120.026 119.600 -0.137 0.000 2.080 56 M HA -0.296 4.185 4.480 0.001 0.000 0.260 56 M C 2.109 178.180 176.300 -0.381 0.000 1.068 56 M CA 1.653 56.717 55.300 -0.393 0.000 1.109 56 M CB 0.153 32.413 32.600 -0.567 0.000 1.342 56 M HN -0.174 nan 8.290 nan 0.000 0.405 57 Q N 0.187 119.840 119.800 -0.244 0.000 2.096 57 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 57 Q C 1.838 177.765 176.000 -0.122 0.000 0.982 57 Q CA 2.521 58.214 55.803 -0.182 0.000 0.850 57 Q CB -1.009 27.653 28.738 -0.126 0.000 0.901 57 Q HN 0.641 nan 8.270 nan 0.000 0.422 58 G N -0.581 108.168 108.800 -0.084 0.000 2.402 58 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 58 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 58 G C 1.464 176.352 174.900 -0.021 0.000 1.162 58 G CA 0.966 46.041 45.100 -0.043 0.000 0.777 58 G HN 0.302 nan 8.290 nan 0.000 0.539 59 V N 0.628 120.538 119.914 -0.007 0.000 2.255 59 V HA -0.197 3.923 4.120 0.001 0.000 0.247 59 V C 3.046 179.186 176.094 0.076 0.000 1.051 59 V CA 1.651 63.993 62.300 0.070 0.000 1.018 59 V CB -0.593 31.357 31.823 0.211 0.000 0.641 59 V HN 0.247 nan 8.190 nan 0.000 0.445 60 V N -0.062 119.853 119.914 0.002 0.000 2.255 60 V HA -0.302 3.818 4.120 0.001 0.000 0.247 60 V C 2.563 178.657 176.094 -0.000 0.000 1.051 60 V CA 2.751 65.055 62.300 0.007 0.000 1.018 60 V CB -1.143 30.611 31.823 -0.115 0.000 0.641 60 V HN 0.629 nan 8.190 nan 0.000 0.445 61 T N -0.339 114.199 114.554 -0.027 0.000 2.674 61 T HA -0.186 4.164 4.350 0.001 0.000 0.265 61 T C 1.654 176.354 174.700 0.000 0.000 1.039 61 T CA 1.724 63.811 62.100 -0.021 0.000 1.150 61 T CB -0.421 68.429 68.868 -0.031 0.000 0.864 61 T HN 0.467 nan 8.240 nan 0.000 0.427 62 D N 0.795 121.199 120.400 0.007 0.000 2.219 62 D HA 0.007 4.647 4.640 0.001 0.000 0.205 62 D C 2.293 178.612 176.300 0.031 0.000 0.970 62 D CA 0.897 54.905 54.000 0.013 0.000 0.851 62 D CB -0.694 40.111 40.800 0.008 0.000 0.943 62 D HN 0.484 nan 8.370 nan 0.000 0.488 63 G N 0.868 109.700 108.800 0.054 0.000 2.402 63 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 63 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 63 G C 1.584 176.577 174.900 0.155 0.000 1.162 63 G CA 0.648 45.806 45.100 0.096 0.000 0.777 63 G HN 0.202 nan 8.290 nan 0.000 0.539 64 M N 0.909 120.570 119.600 0.101 0.000 2.065 64 M HA -0.044 4.437 4.480 0.001 0.000 0.259 64 M C 2.775 179.147 176.300 0.120 0.000 1.069 64 M CA 1.968 57.322 55.300 0.091 0.000 1.110 64 M CB -0.130 32.458 32.600 -0.020 0.000 1.328 64 M HN 0.270 nan 8.290 nan 0.000 0.405 65 A N -0.861 121.990 122.820 0.052 0.000 2.070 65 A HA -0.123 4.197 4.320 0.001 0.000 0.220 65 A C 2.037 179.626 177.584 0.009 0.000 1.159 65 A CA 2.020 54.072 52.037 0.025 0.000 0.656 65 A CB -0.736 18.268 19.000 0.008 0.000 0.800 65 A HN 0.627 nan 8.150 nan 0.000 0.453 66 S N -1.198 114.506 115.700 0.006 0.000 2.461 66 S HA 0.373 4.844 4.470 0.001 0.000 0.228 66 S C 1.178 175.699 174.600 -0.132 0.000 1.005 66 S CA 0.748 58.919 58.200 -0.048 0.000 0.942 66 S CB -0.447 62.727 63.200 -0.043 0.000 0.776 66 S HN 1.718 nan 8.310 nan 0.000 0.514 67 G N 0.830 109.508 108.800 -0.204 0.000 2.756 67 G HA2 -0.152 3.808 3.960 0.001 0.000 0.678 67 G HA3 -0.152 3.808 3.960 0.001 0.000 0.678 67 G C 0.097 174.427 174.900 -0.951 0.000 1.349 67 G CA -0.238 44.608 45.100 -0.424 0.000 0.847 67 G HN 0.280 nan 8.290 nan 0.000 0.548 68 L N -0.159 120.541 121.223 -0.871 0.000 2.083 68 L HA 0.072 4.412 4.340 0.001 0.000 0.209 68 L C 2.345 179.012 176.870 -0.338 0.000 1.083 68 L CA 2.897 57.323 54.840 -0.691 0.000 0.752 68 L CB -0.472 41.456 42.059 -0.218 0.000 0.899 68 L HN 0.670 nan 8.230 nan 0.000 0.433 69 D N -0.348 119.916 120.400 -0.226 0.000 2.263 69 D HA -0.143 4.497 4.640 0.001 0.000 0.208 69 D C 1.088 177.318 176.300 -0.117 0.000 0.971 69 D CA 0.822 54.746 54.000 -0.126 0.000 0.867 69 D CB 0.178 40.925 40.800 -0.089 0.000 0.929 69 D HN 0.354 nan 8.370 nan 0.000 0.492 70 K N 0.934 121.230 120.400 -0.173 0.000 2.397 70 K HA 0.025 4.346 4.320 0.001 0.000 0.202 70 K C -0.260 176.273 176.600 -0.110 0.000 1.022 70 K CA -0.101 56.114 56.287 -0.119 0.000 1.141 70 K CB 0.515 32.947 32.500 -0.113 0.000 0.857 70 K HN -0.080 nan 8.250 nan 0.000 0.514 71 D N 0.607 120.923 120.400 -0.140 0.000 2.751 71 D HA -0.214 4.426 4.640 0.001 0.000 0.233 71 D C -0.714 175.616 176.300 0.051 0.000 1.149 71 D CA 0.611 54.597 54.000 -0.024 0.000 0.682 71 D CB -1.791 39.059 40.800 0.085 0.000 1.068 71 D HN 0.279 nan 8.370 nan 0.000 0.429 72 Y N -2.531 117.769 120.300 -0.000 0.000 3.225 72 Y HA -0.270 4.281 4.550 0.001 0.000 0.211 72 Y C 0.531 176.424 175.900 -0.011 0.000 1.223 72 Y CA 0.624 58.708 58.100 -0.027 0.000 1.284 72 Y CB -1.383 37.049 38.460 -0.046 0.000 1.367 72 Y HN 0.396 nan 8.280 nan 0.000 0.566 73 L N 0.104 121.351 121.223 0.041 0.000 2.464 73 L HA 0.329 4.669 4.340 0.001 0.000 0.266 73 L C 0.100 176.948 176.870 -0.037 0.000 0.965 73 L CA -1.142 53.692 54.840 -0.010 0.000 0.833 73 L CB 2.139 44.129 42.059 -0.115 0.000 1.296 73 L HN 0.050 nan 8.230 nan 0.000 0.405 74 K N 4.119 124.504 120.400 -0.025 0.000 2.451 74 K HA 0.208 4.529 4.320 0.001 0.000 0.280 74 K C -2.288 174.289 176.600 -0.039 0.000 1.020 74 K CA -1.101 55.171 56.287 -0.025 0.000 1.008 74 K CB 0.756 33.250 32.500 -0.010 0.000 0.917 74 K HN 0.172 nan 8.250 nan 0.000 0.478 75 P HA -0.044 nan 4.420 nan 0.000 0.264 75 P C -1.145 176.150 177.300 -0.009 0.000 1.193 75 P CA 0.395 63.485 63.100 -0.018 0.000 0.763 75 P CB 0.373 32.068 31.700 -0.008 0.000 0.810 76 D N 0.047 120.448 120.400 0.001 0.000 2.708 76 D HA -0.185 4.455 4.640 0.001 0.000 0.236 76 D C -0.111 176.194 176.300 0.009 0.000 1.146 76 D CA 0.987 54.997 54.000 0.017 0.000 0.662 76 D CB -0.736 40.077 40.800 0.022 0.000 1.059 76 D HN 0.466 nan 8.370 nan 0.000 0.428 77 D N 0.337 120.733 120.400 -0.007 0.000 2.382 77 D HA 0.055 4.696 4.640 0.001 0.000 0.259 77 D C 1.331 177.640 176.300 0.015 0.000 1.224 77 D CA 0.356 54.356 54.000 -0.000 0.000 0.894 77 D CB 0.834 41.627 40.800 -0.012 0.000 1.127 77 D HN 0.154 nan 8.370 nan 0.000 0.487 78 S N 3.935 119.648 115.700 0.021 0.000 2.474 78 S HA -0.113 4.357 4.470 0.001 0.000 0.235 78 S C 1.595 176.215 174.600 0.033 0.000 0.997 78 S CA 0.381 58.598 58.200 0.028 0.000 0.949 78 S CB 0.010 63.226 63.200 0.025 0.000 0.766 78 S HN 0.519 nan 8.310 nan 0.000 0.517 79 R N 0.716 121.236 120.500 0.034 0.000 2.189 79 R HA 0.167 4.507 4.340 0.001 0.000 0.218 79 R C -0.120 176.210 176.300 0.051 0.000 1.074 79 R CA 0.365 56.492 56.100 0.045 0.000 0.991 79 R CB -0.256 30.072 30.300 0.047 0.000 0.883 79 R HN 0.279 nan 8.270 nan 0.000 0.457 80 V N 2.079 122.016 119.914 0.038 0.000 2.427 80 V HA 0.036 4.157 4.120 0.001 0.000 0.268 80 V C 1.476 177.581 176.094 0.019 0.000 1.046 80 V CA 0.101 62.415 62.300 0.024 0.000 0.970 80 V CB 1.090 32.914 31.823 0.002 0.000 1.001 80 V HN 0.180 nan 8.190 nan 0.000 0.476 81 I N 3.659 124.206 120.570 -0.038 0.000 2.233 81 I HA 0.097 4.267 4.170 0.001 0.000 0.243 81 I C 1.133 177.188 176.117 -0.104 0.000 1.093 81 I CA 1.456 62.699 61.300 -0.096 0.000 1.380 81 I CB 0.058 37.927 38.000 -0.220 0.000 1.067 81 I HN 0.721 nan 8.210 nan 0.000 0.413 82 A N -0.479 122.270 122.820 -0.118 0.000 2.612 82 A HA 0.715 5.035 4.320 0.001 0.000 0.293 82 A C -1.341 176.315 177.584 0.120 0.000 1.075 82 A CA -0.435 51.598 52.037 -0.008 0.000 0.680 82 A CB 1.081 20.019 19.000 -0.103 0.000 1.279 82 A HN 0.497 nan 8.150 nan 0.000 0.411 83 H N -1.903 117.237 119.070 0.118 0.000 3.024 83 H HA 0.732 5.288 4.556 0.000 0.000 0.324 83 H C -0.257 175.190 175.328 0.198 0.000 1.347 83 H CA -0.174 55.959 56.048 0.143 0.000 1.182 83 H CB 0.716 30.501 29.762 0.038 0.000 1.889 83 H HN 0.950 nan 8.280 nan 0.000 0.528 84 T N -1.081 113.625 114.554 0.254 0.000 2.888 84 T HA 0.487 4.837 4.350 0.001 0.000 0.283 84 T C 0.127 174.974 174.700 0.244 0.000 1.013 84 T CA -1.134 61.067 62.100 0.169 0.000 0.938 84 T CB 0.991 69.993 68.868 0.223 0.000 1.298 84 T HN 0.641 nan 8.240 nan 0.000 0.580 85 K N -0.366 120.146 120.400 0.186 0.000 2.102 85 K HA 0.514 4.834 4.320 0.001 0.000 0.244 85 K C -0.638 176.094 176.600 0.220 0.000 1.021 85 K CA -0.817 55.585 56.287 0.192 0.000 0.913 85 K CB 0.498 33.076 32.500 0.130 0.000 1.062 85 K HN 0.383 nan 8.250 nan 0.000 0.485 86 L N 3.322 124.672 121.223 0.211 0.000 2.281 86 L HA 0.337 4.677 4.340 0.001 0.000 0.285 86 L C -0.603 176.386 176.870 0.199 0.000 1.074 86 L CA 0.105 55.092 54.840 0.244 0.000 0.817 86 L CB 0.211 42.432 42.059 0.269 0.000 1.168 86 L HN 0.462 nan 8.230 nan 0.000 0.434 87 I N 1.810 122.508 120.570 0.212 0.000 2.603 87 I HA 0.857 5.027 4.170 0.001 0.000 0.300 87 I C 0.410 176.624 176.117 0.161 0.000 1.017 87 I CA -0.715 60.687 61.300 0.170 0.000 1.098 87 I CB 1.775 39.883 38.000 0.179 0.000 1.279 87 I HN 0.601 nan 8.210 nan 0.000 0.437 88 G N 2.469 111.298 108.800 0.047 0.000 2.537 88 G HA2 0.462 4.422 3.960 0.001 0.000 0.297 88 G HA3 0.462 4.422 3.960 0.001 0.000 0.297 88 G C -0.247 174.451 174.900 -0.337 0.000 1.310 88 G CA -0.531 44.497 45.100 -0.119 0.000 1.027 88 G HN 0.917 nan 8.290 nan 0.000 0.505 89 S N -1.499 113.808 115.700 -0.656 0.000 2.572 89 S HA 0.414 4.885 4.470 0.001 0.000 0.279 89 S C 1.372 175.857 174.600 -0.192 0.000 1.341 89 S CA 0.521 58.364 58.200 -0.594 0.000 1.043 89 S CB 0.978 63.898 63.200 -0.467 0.000 0.887 89 S HN 2.390 nan 8.310 nan 0.000 0.516 90 G N 1.148 109.904 108.800 -0.073 0.000 2.168 90 G HA2 -0.233 3.727 3.960 0.001 0.000 0.263 90 G HA3 -0.233 3.727 3.960 0.001 0.000 0.263 90 G C -0.210 174.692 174.900 0.003 0.000 0.977 90 G CA 0.500 45.590 45.100 -0.017 0.000 0.659 90 G HN 0.833 nan 8.290 nan 0.000 0.533 91 E N -0.131 120.081 120.200 0.020 0.000 2.232 91 E HA 0.684 5.034 4.350 0.001 0.000 0.264 91 E C 0.254 176.896 176.600 0.071 0.000 0.973 91 E CA -0.697 55.727 56.400 0.040 0.000 0.849 91 E CB 1.114 30.840 29.700 0.043 0.000 1.198 91 E HN 0.532 nan 8.360 nan 0.000 0.407 92 K N 0.410 120.845 120.400 0.057 0.000 2.509 92 K HA 0.682 5.002 4.320 0.001 0.000 0.266 92 K C -1.495 175.132 176.600 0.046 0.000 0.987 92 K CA -0.939 55.382 56.287 0.057 0.000 0.868 92 K CB 2.140 34.658 32.500 0.030 0.000 1.421 92 K HN 0.304 nan 8.250 nan 0.000 0.444 93 D N -0.543 119.880 120.400 0.037 0.000 2.609 93 D HA 0.437 5.078 4.640 0.001 0.000 0.239 93 D C -1.781 174.509 176.300 -0.016 0.000 1.229 93 D CA -0.217 53.797 54.000 0.024 0.000 0.808 93 D CB 2.726 43.562 40.800 0.061 0.000 1.448 93 D HN 0.519 nan 8.370 nan 0.000 0.433 94 S N 0.678 116.357 115.700 -0.035 0.000 2.548 94 S HA 0.803 5.274 4.470 0.001 0.000 0.286 94 S C -1.856 172.707 174.600 -0.062 0.000 1.098 94 S CA -0.579 57.574 58.200 -0.080 0.000 0.930 94 S CB 1.408 64.554 63.200 -0.090 0.000 1.070 94 S HN 0.410 nan 8.310 nan 0.000 0.480 95 V N 3.476 123.342 119.914 -0.080 0.000 2.733 95 V HA 0.737 4.857 4.120 0.001 0.000 0.306 95 V C -1.018 175.066 176.094 -0.016 0.000 1.084 95 V CA -0.113 62.178 62.300 -0.015 0.000 0.905 95 V CB 2.177 34.038 31.823 0.064 0.000 1.010 95 V HN 0.979 nan 8.190 nan 0.000 0.424 96 T N 7.638 122.196 114.554 0.006 0.000 2.829 96 T HA 0.783 5.134 4.350 0.001 0.000 0.280 96 T C -0.852 173.918 174.700 0.115 0.000 0.999 96 T CA -0.135 61.943 62.100 -0.037 0.000 0.983 96 T CB 1.090 69.906 68.868 -0.086 0.000 0.968 96 T HN 0.725 nan 8.240 nan 0.000 0.446 97 F N -0.414 119.557 119.950 0.035 0.000 2.613 97 F HA 0.724 5.252 4.527 0.001 0.000 0.314 97 F C -0.629 175.201 175.800 0.050 0.000 1.075 97 F CA -1.535 56.494 58.000 0.048 0.000 0.945 97 F CB 0.880 39.927 39.000 0.077 0.000 1.310 97 F HN 0.266 nan 8.300 nan 0.000 0.467 98 D N 1.300 121.833 120.400 0.222 0.000 2.348 98 D HA 0.178 4.819 4.640 0.001 0.000 0.253 98 D C 0.931 177.335 176.300 0.173 0.000 1.161 98 D CA -0.040 54.032 54.000 0.120 0.000 0.876 98 D CB 1.894 42.753 40.800 0.099 0.000 1.160 98 D HN 0.459 nan 8.370 nan 0.000 0.459 99 V N 3.132 123.086 119.914 0.068 0.000 2.759 99 V HA -0.171 3.950 4.120 0.001 0.000 0.256 99 V C 2.082 178.216 176.094 0.068 0.000 1.080 99 V CA 1.497 63.837 62.300 0.068 0.000 1.101 99 V CB -0.358 31.461 31.823 -0.007 0.000 0.698 99 V HN 0.537 nan 8.190 nan 0.000 0.477 100 S N -0.297 115.440 115.700 0.062 0.000 2.507 100 S HA -0.088 4.382 4.470 0.001 0.000 0.235 100 S C 1.606 176.242 174.600 0.061 0.000 0.988 100 S CA 0.698 58.930 58.200 0.053 0.000 0.944 100 S CB -0.221 63.005 63.200 0.045 0.000 0.762 100 S HN 0.626 nan 8.310 nan 0.000 0.526 101 K N 0.784 121.229 120.400 0.076 0.000 2.444 101 K HA 0.214 4.534 4.320 0.001 0.000 0.193 101 K C -0.214 176.400 176.600 0.025 0.000 1.024 101 K CA 0.269 56.591 56.287 0.058 0.000 1.077 101 K CB -0.009 32.530 32.500 0.064 0.000 0.833 101 K HN 0.357 nan 8.250 nan 0.000 0.517 102 L N 2.184 123.416 121.223 0.016 0.000 2.322 102 L HA 0.326 4.667 4.340 0.001 0.000 0.281 102 L C -0.244 176.699 176.870 0.121 0.000 1.014 102 L CA -0.945 53.883 54.840 -0.020 0.000 0.815 102 L CB 1.514 43.486 42.059 -0.144 0.000 1.247 102 L HN -0.014 nan 8.230 nan 0.000 0.421 103 K N 1.398 121.948 120.400 0.251 0.000 2.203 103 K HA 0.473 4.793 4.320 0.001 0.000 0.251 103 K C -0.605 176.102 176.600 0.177 0.000 0.944 103 K CA -0.877 55.514 56.287 0.172 0.000 0.829 103 K CB 2.078 34.657 32.500 0.130 0.000 1.125 103 K HN 0.609 nan 8.250 nan 0.000 0.430 104 E N 0.667 120.931 120.200 0.106 0.000 2.392 104 E HA 0.249 4.599 4.350 0.001 0.000 0.264 104 E C 0.457 177.090 176.600 0.056 0.000 1.024 104 E CA -0.108 56.341 56.400 0.083 0.000 0.903 104 E CB 0.472 30.204 29.700 0.053 0.000 0.963 104 E HN 0.883 nan 8.360 nan 0.000 0.432 105 G N 1.939 110.760 108.800 0.036 0.000 2.175 105 G HA2 -0.336 3.624 3.960 0.001 0.000 0.244 105 G HA3 -0.336 3.624 3.960 0.001 0.000 0.244 105 G C -0.003 174.869 174.900 -0.046 0.000 0.982 105 G CA 0.317 45.417 45.100 -0.000 0.000 0.641 105 G HN 0.689 nan 8.290 nan 0.000 0.527 106 E N 0.425 120.574 120.200 -0.084 0.000 2.179 106 E HA 0.538 4.888 4.350 0.001 0.000 0.275 106 E C 0.103 176.422 176.600 -0.468 0.000 0.945 106 E CA -0.631 55.602 56.400 -0.277 0.000 0.792 106 E CB 0.662 30.163 29.700 -0.332 0.000 1.125 106 E HN 0.356 nan 8.360 nan 0.000 0.397 107 Q N 2.883 122.431 119.800 -0.420 0.000 2.314 107 Q HA 0.199 4.540 4.340 0.001 0.000 0.257 107 Q C -1.228 174.483 176.000 -0.482 0.000 0.975 107 Q CA -0.102 55.507 55.803 -0.324 0.000 0.933 107 Q CB 0.749 29.387 28.738 -0.166 0.000 1.195 107 Q HN 0.436 nan 8.270 nan 0.000 0.426 108 Y N 1.326 121.640 120.300 0.024 0.000 2.528 108 Y HA 0.530 5.081 4.550 0.000 0.000 0.335 108 Y C 0.193 176.118 175.900 0.042 0.000 1.093 108 Y CA -0.900 57.220 58.100 0.033 0.000 1.134 108 Y CB 1.325 39.810 38.460 0.041 0.000 1.253 108 Y HN 0.399 nan 8.280 nan 0.000 0.478 109 M N 3.229 122.962 119.600 0.221 0.000 2.446 109 M HA 0.367 4.847 4.480 0.001 0.000 0.294 109 M C -1.268 175.141 176.300 0.181 0.000 1.158 109 M CA -0.894 54.486 55.300 0.132 0.000 0.899 109 M CB 1.882 34.533 32.600 0.085 0.000 1.687 109 M HN 0.639 nan 8.290 nan 0.000 0.455 110 F N 1.611 121.580 119.950 0.031 0.000 2.507 110 F HA 0.982 5.509 4.527 0.000 0.000 0.327 110 F C -0.962 174.803 175.800 -0.059 0.000 1.068 110 F CA -1.118 56.653 58.000 -0.381 0.000 0.965 110 F CB 1.149 39.775 39.000 -0.623 0.000 1.192 110 F HN 0.530 nan 8.300 nan 0.000 0.476 111 F N -0.172 119.750 119.950 -0.047 0.000 2.858 111 F HA 0.559 5.086 4.527 0.000 0.000 0.319 111 F C -1.698 174.266 175.800 0.273 0.000 1.166 111 F CA -1.957 56.133 58.000 0.150 0.000 0.899 111 F CB 0.458 39.464 39.000 0.010 0.000 1.332 111 F HN 0.847 nan 8.300 nan 0.000 0.461 112 C N 1.540 121.129 119.300 0.482 0.000 2.329 112 C HA 0.652 5.112 4.460 0.001 0.000 0.329 112 C C 1.307 176.524 174.990 0.379 0.000 1.275 112 C CA 0.597 59.839 59.018 0.373 0.000 1.726 112 C CB 0.597 28.503 27.740 0.277 0.000 2.291 112 C HN 1.041 nan 8.230 nan 0.000 0.514 113 T N 2.003 116.741 114.554 0.307 0.000 3.122 113 T HA 0.172 4.522 4.350 0.001 0.000 0.250 113 T C 0.222 174.939 174.700 0.029 0.000 1.067 113 T CA -0.186 62.052 62.100 0.231 0.000 0.966 113 T CB -0.348 68.669 68.868 0.248 0.000 1.002 113 T HN 0.610 nan 8.240 nan 0.000 0.542 114 F N 3.715 123.549 119.950 -0.193 0.000 2.578 114 F HA 0.349 4.877 4.527 0.001 0.000 0.376 114 F C -2.372 173.019 175.800 -0.681 0.000 1.085 114 F CA -2.499 55.111 58.000 -0.649 0.000 1.260 114 F CB 0.391 38.961 39.000 -0.716 0.000 1.095 114 F HN -0.045 nan 8.300 nan 0.000 0.573 115 P HA 0.080 nan 4.420 nan 0.000 0.260 115 P C 0.491 177.713 177.300 -0.130 0.000 1.172 115 P CA 1.988 64.793 63.100 -0.491 0.000 0.760 115 P CB 0.280 31.622 31.700 -0.597 0.000 0.773 116 G N 2.523 111.309 108.800 -0.024 0.000 2.347 116 G HA2 -0.371 3.590 3.960 0.001 0.000 0.247 116 G HA3 -0.371 3.590 3.960 0.001 0.000 0.247 116 G C 1.205 176.222 174.900 0.194 0.000 1.037 116 G CA 0.404 45.557 45.100 0.088 0.000 0.622 116 G HN 0.666 nan 8.290 nan 0.000 0.521 117 H N 1.271 120.388 119.070 0.078 0.000 2.421 117 H HA -0.067 4.490 4.556 0.001 0.000 0.298 117 H C 2.981 178.323 175.328 0.024 0.000 1.087 117 H CA 1.569 57.653 56.048 0.059 0.000 1.330 117 H CB 0.061 29.890 29.762 0.112 0.000 1.388 117 H HN 0.678 nan 8.280 nan 0.000 0.526 118 S N 0.893 116.691 115.700 0.164 0.000 2.442 118 S HA -0.127 4.344 4.470 0.001 0.000 0.236 118 S C 2.354 176.974 174.600 0.034 0.000 1.007 118 S CA 0.617 58.881 58.200 0.107 0.000 0.965 118 S CB -0.230 62.993 63.200 0.039 0.000 0.773 118 S HN 0.454 nan 8.310 nan 0.000 0.504 119 A N 1.757 124.590 122.820 0.022 0.000 1.940 119 A HA 0.087 4.408 4.320 0.001 0.000 0.219 119 A C 2.214 179.793 177.584 -0.008 0.000 1.176 119 A CA 1.657 53.692 52.037 -0.004 0.000 0.631 119 A CB -0.537 18.463 19.000 0.000 0.000 0.814 119 A HN 0.618 nan 8.150 nan 0.000 0.446 120 L N -2.498 118.719 121.223 -0.011 0.000 2.685 120 L HA 0.284 4.624 4.340 0.001 0.000 0.235 120 L C 0.597 177.452 176.870 -0.026 0.000 1.070 120 L CA -0.089 54.735 54.840 -0.028 0.000 0.888 120 L CB 0.000 42.025 42.059 -0.058 0.000 1.203 120 L HN 0.223 nan 8.230 nan 0.000 0.499 121 M N 2.815 122.389 119.600 -0.043 0.000 2.589 121 M HA 0.278 4.758 4.480 0.001 0.000 0.340 121 M C -0.680 175.753 176.300 0.222 0.000 1.308 121 M CA 0.236 55.492 55.300 -0.075 0.000 1.332 121 M CB 0.109 32.438 32.600 -0.453 0.000 1.219 121 M HN 0.102 nan 8.290 nan 0.000 0.467 122 K N 0.561 121.098 120.400 0.228 0.000 2.597 122 K HA 0.920 5.240 4.320 0.001 0.000 0.282 122 K C -1.033 175.396 176.600 -0.285 0.000 0.975 122 K CA -1.110 55.197 56.287 0.034 0.000 0.867 122 K CB 1.901 34.403 32.500 0.003 0.000 1.465 122 K HN 0.443 nan 8.250 nan 0.000 0.417 123 G N 0.171 108.444 108.800 -0.878 0.000 2.550 123 G HA2 0.503 4.463 3.960 0.001 0.000 0.293 123 G HA3 0.503 4.463 3.960 0.001 0.000 0.293 123 G C -1.310 173.165 174.900 -0.707 0.000 1.402 123 G CA -0.506 44.078 45.100 -0.860 0.000 0.784 123 G HN 0.819 nan 8.290 nan 0.000 0.482 124 T N -1.648 112.803 114.554 -0.172 0.000 2.909 124 T HA 0.704 5.055 4.350 0.001 0.000 0.286 124 T C -0.322 174.573 174.700 0.324 0.000 1.002 124 T CA -0.554 61.581 62.100 0.058 0.000 1.074 124 T CB 1.845 70.754 68.868 0.067 0.000 0.984 124 T HN 0.832 nan 8.240 nan 0.000 0.495 125 L N 1.565 122.989 121.223 0.334 0.000 2.365 125 L HA 0.746 5.087 4.340 0.001 0.000 0.273 125 L C -0.502 176.524 176.870 0.261 0.000 1.000 125 L CA -0.269 54.772 54.840 0.335 0.000 0.819 125 L CB 2.330 44.607 42.059 0.364 0.000 1.284 125 L HN 0.964 nan 8.230 nan 0.000 0.418 126 T N 5.006 119.662 114.554 0.171 0.000 2.916 126 T HA 0.411 4.761 4.350 0.001 0.000 0.298 126 T C -1.012 173.738 174.700 0.083 0.000 1.031 126 T CA -0.521 61.671 62.100 0.153 0.000 0.993 126 T CB 1.044 69.977 68.868 0.110 0.000 1.045 126 T HN 0.525 nan 8.240 nan 0.000 0.454 127 L N 5.041 126.326 121.223 0.103 0.000 2.361 127 L HA 0.511 4.852 4.340 0.001 0.000 0.278 127 L C 0.203 177.096 176.870 0.038 0.000 1.113 127 L CA 0.149 55.017 54.840 0.048 0.000 0.849 127 L CB 0.487 42.592 42.059 0.077 0.000 1.155 127 L HN 0.703 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.409 120.400 0.015 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543