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 1azr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHDWVL 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 0.000 177.536 177.584 -0.081 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 Q N -2.106 117.681 119.800 -0.021 0.000 1.949 2 Q HA -0.328 4.013 4.340 0.001 0.000 0.274 2 Q C 0.716 176.734 176.000 0.031 0.000 2.541 2 Q CA 2.619 58.430 55.803 0.013 0.000 0.674 2 Q CB -1.740 26.990 28.738 -0.015 0.000 1.303 2 Q HN 1.368 nan 8.270 nan 0.000 0.598 3 c N 1.910 120.454 118.600 -0.095 0.000 2.336 3 c HA 0.567 5.137 4.570 0.001 0.000 0.332 3 c C 0.216 173.805 174.090 -0.836 0.000 1.375 3 c CA 0.047 56.249 56.329 -0.212 0.000 1.785 3 c CB -1.416 41.027 42.510 -0.111 0.000 2.407 3 c HN 0.438 nan 8.230 nan 0.000 0.562 4 S N -0.965 114.224 115.700 -0.853 0.000 2.565 4 S HA 0.786 5.257 4.470 0.001 0.000 0.269 4 S C -1.434 172.794 174.600 -0.619 0.000 1.153 4 S CA -0.581 57.045 58.200 -0.958 0.000 0.835 4 S CB 1.794 64.681 63.200 -0.522 0.000 1.122 4 S HN 0.208 nan 8.310 nan 0.000 0.462 5 V N 0.900 120.513 119.914 -0.501 0.000 2.971 5 V HA 0.634 4.755 4.120 0.001 0.000 0.309 5 V C -2.040 173.895 176.094 -0.265 0.000 1.130 5 V CA -0.598 61.553 62.300 -0.247 0.000 0.964 5 V CB 2.247 34.023 31.823 -0.077 0.000 1.029 5 V HN 1.069 nan 8.190 nan 0.000 0.427 6 D N 4.984 125.269 120.400 -0.191 0.000 2.278 6 D HA 0.608 5.248 4.640 0.001 0.000 0.245 6 D C -0.570 175.637 176.300 -0.155 0.000 1.052 6 D CA 0.207 54.104 54.000 -0.171 0.000 0.834 6 D CB 2.361 43.092 40.800 -0.115 0.000 1.194 6 D HN 0.674 nan 8.370 nan 0.000 0.481 7 I N 0.427 120.896 120.570 -0.168 0.000 2.894 7 I HA 0.334 4.504 4.170 0.001 0.000 0.302 7 I C -1.709 174.381 176.117 -0.045 0.000 1.188 7 I CA -0.659 60.550 61.300 -0.152 0.000 1.014 7 I CB 1.947 39.743 38.000 -0.339 0.000 1.242 7 I HN 0.277 nan 8.210 nan 0.000 0.430 8 Q N 5.260 125.087 119.800 0.045 0.000 2.359 8 Q HA 0.681 5.022 4.340 0.001 0.000 0.274 8 Q C -0.950 175.177 176.000 0.213 0.000 1.074 8 Q CA -1.072 54.799 55.803 0.114 0.000 0.810 8 Q CB 2.333 31.116 28.738 0.074 0.000 1.342 8 Q HN 0.779 nan 8.270 nan 0.000 0.427 9 G N 1.725 110.604 108.800 0.132 0.000 2.470 9 G HA2 0.498 4.459 3.960 0.001 0.000 0.320 9 G HA3 0.498 4.459 3.960 0.001 0.000 0.320 9 G C -0.766 173.963 174.900 -0.285 0.000 1.245 9 G CA -0.436 44.551 45.100 -0.189 0.000 0.935 9 G HN 0.672 nan 8.290 nan 0.000 0.476 10 N N 0.397 118.965 118.700 -0.219 0.000 2.813 10 N HA 0.278 5.019 4.740 0.001 0.000 0.320 10 N C 0.066 175.570 175.510 -0.010 0.000 1.315 10 N CA -0.952 52.042 53.050 -0.093 0.000 0.871 10 N CB 0.829 39.306 38.487 -0.015 0.000 1.241 10 N HN 0.147 nan 8.380 nan 0.000 0.602 11 D N -0.930 119.512 120.400 0.071 0.000 2.371 11 D HA -0.047 4.594 4.640 0.001 0.000 0.221 11 D C 0.010 176.321 176.300 0.018 0.000 0.986 11 D CA 0.975 55.027 54.000 0.086 0.000 0.899 11 D CB -0.044 40.810 40.800 0.090 0.000 0.902 11 D HN 0.538 nan 8.370 nan 0.000 0.530 12 Q N -0.267 119.522 119.800 -0.018 0.000 2.206 12 Q HA 0.264 4.605 4.340 0.001 0.000 0.265 12 Q C 0.182 176.119 176.000 -0.105 0.000 0.866 12 Q CA -0.291 55.485 55.803 -0.045 0.000 1.073 12 Q CB 0.360 29.081 28.738 -0.029 0.000 1.165 12 Q HN 0.080 nan 8.270 nan 0.000 0.465 13 M N 0.866 120.370 119.600 -0.159 0.000 2.206 13 M HA -0.321 4.160 4.480 0.001 0.000 0.197 13 M C -1.427 174.667 176.300 -0.342 0.000 0.375 13 M CA 1.012 56.114 55.300 -0.329 0.000 0.410 13 M CB -0.558 31.832 32.600 -0.350 0.000 1.204 13 M HN 0.329 nan 8.290 nan 0.000 0.932 14 Q N -0.233 119.376 119.800 -0.319 0.000 2.389 14 Q HA 0.615 4.956 4.340 0.001 0.000 0.277 14 Q C -1.361 174.506 176.000 -0.223 0.000 1.082 14 Q CA -0.782 54.879 55.803 -0.236 0.000 0.810 14 Q CB 1.912 30.595 28.738 -0.091 0.000 1.374 14 Q HN 0.291 nan 8.270 nan 0.000 0.422 15 F N 1.876 121.773 119.950 -0.089 0.000 2.397 15 F HA 0.185 4.713 4.527 0.001 0.000 0.331 15 F C 1.469 177.282 175.800 0.023 0.000 1.090 15 F CA -1.077 56.911 58.000 -0.019 0.000 1.065 15 F CB 0.917 39.994 39.000 0.128 0.000 1.184 15 F HN 0.584 nan 8.300 nan 0.000 0.499 16 N N -0.101 118.745 118.700 0.243 0.000 2.573 16 N HA -0.102 4.638 4.740 0.001 0.000 0.187 16 N C 0.170 175.760 175.510 0.134 0.000 1.107 16 N CA 0.586 53.717 53.050 0.135 0.000 0.918 16 N CB 0.028 38.563 38.487 0.080 0.000 0.966 16 N HN 0.525 nan 8.380 nan 0.000 0.448 17 T N -0.786 113.882 114.554 0.190 0.000 2.923 17 T HA 0.425 4.775 4.350 0.001 0.000 0.311 17 T C -1.300 173.613 174.700 0.355 0.000 1.183 17 T CA -0.788 61.431 62.100 0.199 0.000 1.020 17 T CB 0.897 69.837 68.868 0.121 0.000 1.165 17 T HN 0.120 nan 8.240 nan 0.000 0.482 18 N N 1.619 120.495 118.700 0.293 0.000 2.365 18 N HA 0.605 5.346 4.740 0.001 0.000 0.257 18 N C -0.943 174.710 175.510 0.238 0.000 1.287 18 N CA -0.323 52.869 53.050 0.238 0.000 0.882 18 N CB 1.524 40.074 38.487 0.105 0.000 1.250 18 N HN 0.778 nan 8.380 nan 0.000 0.507 19 A N 0.678 123.724 122.820 0.377 0.000 2.547 19 A HA 0.544 4.864 4.320 0.001 0.000 0.300 19 A C -1.648 176.094 177.584 0.263 0.000 1.061 19 A CA -0.453 51.763 52.037 0.298 0.000 0.808 19 A CB 0.684 19.780 19.000 0.160 0.000 1.304 19 A HN 0.126 nan 8.150 nan 0.000 0.393 20 I N 1.486 122.204 120.570 0.247 0.000 2.647 20 I HA 0.550 4.721 4.170 0.001 0.000 0.295 20 I C -0.362 175.795 176.117 0.067 0.000 1.078 20 I CA -0.557 60.816 61.300 0.122 0.000 1.048 20 I CB 2.911 40.950 38.000 0.064 0.000 1.239 20 I HN 0.609 nan 8.210 nan 0.000 0.421 21 T N 4.648 119.212 114.554 0.017 0.000 2.807 21 T HA 0.494 4.844 4.350 0.001 0.000 0.279 21 T C -0.511 174.111 174.700 -0.130 0.000 0.993 21 T CA -0.513 61.576 62.100 -0.018 0.000 0.970 21 T CB 2.015 70.896 68.868 0.021 0.000 0.950 21 T HN 0.162 nan 8.240 nan 0.000 0.441 22 V N 3.409 123.204 119.914 -0.198 0.000 2.334 22 V HA 0.261 4.382 4.120 0.001 0.000 0.281 22 V C 0.043 176.083 176.094 -0.091 0.000 1.016 22 V CA -0.914 61.189 62.300 -0.329 0.000 0.832 22 V CB 1.425 32.964 31.823 -0.474 0.000 0.999 22 V HN 0.863 nan 8.190 nan 0.000 0.439 23 D N 3.923 124.318 120.400 -0.010 0.000 2.455 23 D HA 0.056 4.697 4.640 0.001 0.000 0.241 23 D C 1.184 177.494 176.300 0.016 0.000 1.138 23 D CA 0.214 54.225 54.000 0.018 0.000 0.877 23 D CB 1.141 41.966 40.800 0.040 0.000 1.187 23 D HN 0.461 nan 8.370 nan 0.000 0.451 24 K N 1.081 121.491 120.400 0.017 0.000 2.286 24 K HA -0.134 4.187 4.320 0.001 0.000 0.203 24 K C 1.703 178.315 176.600 0.021 0.000 1.045 24 K CA 1.385 57.684 56.287 0.020 0.000 0.935 24 K CB 0.012 32.525 32.500 0.022 0.000 0.737 24 K HN 0.461 nan 8.250 nan 0.000 0.460 25 S N -0.337 115.375 115.700 0.021 0.000 2.562 25 S HA 0.009 4.480 4.470 0.001 0.000 0.221 25 S C 0.856 175.466 174.600 0.016 0.000 0.975 25 S CA -0.256 57.954 58.200 0.017 0.000 0.918 25 S CB -0.379 62.829 63.200 0.013 0.000 0.772 25 S HN 0.133 nan 8.310 nan 0.000 0.531 26 c N 2.684 121.300 118.600 0.027 0.000 2.593 26 c HA 0.347 4.918 4.570 0.001 0.000 0.409 26 c C 1.635 175.733 174.090 0.013 0.000 1.304 26 c CA -0.553 55.792 56.329 0.027 0.000 2.007 26 c CB 0.449 43.007 42.510 0.081 0.000 2.614 26 c HN 0.544 nan 8.230 nan 0.000 0.585 27 K N 0.516 120.913 120.400 -0.005 0.000 2.323 27 K HA 0.086 4.406 4.320 0.001 0.000 0.197 27 K C 0.497 177.085 176.600 -0.021 0.000 1.043 27 K CA 0.752 57.036 56.287 -0.006 0.000 0.997 27 K CB 0.229 32.722 32.500 -0.010 0.000 0.807 27 K HN 0.689 nan 8.250 nan 0.000 0.497 28 Q N -0.651 119.118 119.800 -0.051 0.000 2.456 28 Q HA 0.430 4.770 4.340 0.001 0.000 0.284 28 Q C -1.799 174.108 176.000 -0.155 0.000 1.061 28 Q CA -0.826 54.907 55.803 -0.117 0.000 0.799 28 Q CB 2.373 31.037 28.738 -0.122 0.000 1.445 28 Q HN -0.054 nan 8.270 nan 0.000 0.411 29 F N -0.009 119.585 119.950 -0.593 0.000 2.578 29 F HA 0.558 5.085 4.527 0.001 0.000 0.311 29 F C -1.046 174.348 175.800 -0.678 0.000 1.094 29 F CA -0.199 57.416 58.000 -0.642 0.000 0.923 29 F CB 2.299 40.827 39.000 -0.787 0.000 1.230 29 F HN 0.338 nan 8.300 nan 0.000 0.450 30 T N 4.613 118.668 114.554 -0.831 0.000 2.824 30 T HA 0.626 4.977 4.350 0.001 0.000 0.282 30 T C -1.247 173.102 174.700 -0.585 0.000 0.993 30 T CA -0.570 61.201 62.100 -0.548 0.000 0.967 30 T CB 1.681 70.295 68.868 -0.422 0.000 0.960 30 T HN 0.333 nan 8.240 nan 0.000 0.441 31 V N 4.382 124.034 119.914 -0.436 0.000 2.448 31 V HA 0.486 4.606 4.120 0.001 0.000 0.295 31 V C -0.403 175.446 176.094 -0.409 0.000 1.025 31 V CA -1.011 60.962 62.300 -0.544 0.000 0.859 31 V CB 1.715 32.943 31.823 -0.992 0.000 0.988 31 V HN 0.777 nan 8.190 nan 0.000 0.431 32 N N 4.102 122.592 118.700 -0.349 0.000 2.446 32 N HA 0.568 5.308 4.740 0.001 0.000 0.265 32 N C -1.101 174.296 175.510 -0.189 0.000 0.975 32 N CA -0.380 52.535 53.050 -0.225 0.000 0.928 32 N CB 2.564 40.942 38.487 -0.183 0.000 1.160 32 N HN 0.532 nan 8.380 nan 0.000 0.495 33 L N 1.797 122.954 121.223 -0.109 0.000 2.346 33 L HA 0.639 4.980 4.340 0.001 0.000 0.274 33 L C -0.237 176.657 176.870 0.040 0.000 1.007 33 L CA -0.310 54.513 54.840 -0.028 0.000 0.818 33 L CB 1.611 43.699 42.059 0.049 0.000 1.284 33 L HN 0.603 nan 8.230 nan 0.000 0.424 34 S N 1.858 117.607 115.700 0.082 0.000 2.569 34 S HA 0.547 5.018 4.470 0.001 0.000 0.280 34 S C -1.211 173.512 174.600 0.204 0.000 1.111 34 S CA -0.694 57.573 58.200 0.112 0.000 0.887 34 S CB 1.494 64.733 63.200 0.066 0.000 1.095 34 S HN 0.785 nan 8.310 nan 0.000 0.476 35 H N 2.545 121.678 119.070 0.105 0.000 2.786 35 H HA 0.526 5.083 4.556 0.001 0.000 0.284 35 H C -2.928 172.453 175.328 0.088 0.000 1.104 35 H CA -1.967 54.161 56.048 0.134 0.000 1.339 35 H CB 1.373 31.224 29.762 0.150 0.000 1.427 35 H HN 0.506 nan 8.280 nan 0.000 0.497 36 P HA 0.393 nan 4.420 nan 0.000 0.272 36 P C 0.352 177.818 177.300 0.276 0.000 1.223 36 P CA 0.500 63.720 63.100 0.200 0.000 0.784 36 P CB 1.654 33.424 31.700 0.117 0.000 0.923 37 G N 1.661 110.556 108.800 0.159 0.000 2.318 37 G HA2 -0.130 3.831 3.960 0.001 0.000 0.367 37 G HA3 -0.130 3.831 3.960 0.001 0.000 0.367 37 G C -0.074 174.861 174.900 0.059 0.000 1.260 37 G CA -0.371 44.810 45.100 0.134 0.000 1.055 37 G HN 0.475 nan 8.290 nan 0.000 0.484 38 N N -0.815 117.905 118.700 0.034 0.000 2.266 38 N HA 0.156 4.897 4.740 0.001 0.000 0.217 38 N C 0.708 176.196 175.510 -0.037 0.000 1.211 38 N CA -0.016 53.031 53.050 -0.005 0.000 0.881 38 N CB 0.786 39.278 38.487 0.008 0.000 1.153 38 N HN 0.428 nan 8.380 nan 0.000 0.489 39 L N 4.089 125.292 121.223 -0.033 0.000 2.380 39 L HA 0.268 4.608 4.340 0.001 0.000 0.273 39 L C -1.882 174.913 176.870 -0.126 0.000 1.138 39 L CA -1.277 53.533 54.840 -0.049 0.000 0.832 39 L CB 0.430 42.486 42.059 -0.006 0.000 1.124 39 L HN -0.128 nan 8.230 nan 0.000 0.454 40 P HA 0.022 nan 4.420 nan 0.000 0.272 40 P C 0.016 177.266 177.300 -0.083 0.000 1.240 40 P CA -0.508 62.541 63.100 -0.084 0.000 0.791 40 P CB 1.042 32.724 31.700 -0.030 0.000 0.978 41 K N 1.652 122.021 120.400 -0.051 0.000 2.103 41 K HA -0.207 4.114 4.320 0.001 0.000 0.207 41 K C 1.563 178.243 176.600 0.134 0.000 1.048 41 K CA 2.230 58.522 56.287 0.009 0.000 0.930 41 K CB -0.438 32.091 32.500 0.049 0.000 0.716 41 K HN 0.506 nan 8.250 nan 0.000 0.444 42 N N -0.879 117.911 118.700 0.151 0.000 2.494 42 N HA -0.084 4.656 4.740 0.001 0.000 0.182 42 N C 1.126 176.827 175.510 0.318 0.000 1.076 42 N CA 0.730 53.938 53.050 0.263 0.000 0.908 42 N CB 0.366 38.941 38.487 0.146 0.000 0.967 42 N HN -0.025 nan 8.380 nan 0.000 0.449 43 V N -0.905 119.099 119.914 0.151 0.000 2.788 43 V HA 0.255 4.375 4.120 0.001 0.000 0.241 43 V C 0.753 176.776 176.094 -0.119 0.000 1.083 43 V CA 0.749 63.116 62.300 0.111 0.000 1.103 43 V CB -0.069 31.782 31.823 0.048 0.000 0.800 43 V HN 0.382 nan 8.190 nan 0.000 0.476 44 M N 1.067 120.482 119.600 -0.308 0.000 3.731 44 M HA 0.534 5.015 4.480 0.001 0.000 0.442 44 M C 0.132 176.046 176.300 -0.644 0.000 1.776 44 M CA -0.495 54.529 55.300 -0.460 0.000 0.646 44 M CB 0.246 32.764 32.600 -0.136 0.000 1.439 44 M HN 0.142 nan 8.290 nan 0.000 0.523 45 G N 0.624 108.901 108.800 -0.871 0.000 2.483 45 G HA2 0.483 4.443 3.960 0.001 0.000 0.248 45 G HA3 0.483 4.443 3.960 0.001 0.000 0.248 45 G C -0.938 173.784 174.900 -0.296 0.000 1.248 45 G CA -0.086 44.807 45.100 -0.346 0.000 0.838 45 G HN 0.616 nan 8.290 nan 0.000 0.566 46 H N 0.383 119.584 119.070 0.219 0.000 2.806 46 H HA 0.411 4.967 4.556 0.001 0.000 0.367 46 H C -0.860 174.649 175.328 0.302 0.000 1.136 46 H CA -0.841 55.347 56.048 0.233 0.000 1.178 46 H CB 2.429 32.273 29.762 0.136 0.000 1.718 46 H HN 0.718 nan 8.280 nan 0.000 0.540 47 D N 0.258 120.943 120.400 0.475 0.000 2.531 47 D HA 0.224 4.864 4.640 0.001 0.000 0.244 47 D C -0.961 175.658 176.300 0.532 0.000 1.090 47 D CA -0.872 53.389 54.000 0.435 0.000 0.989 47 D CB 1.629 42.639 40.800 0.351 0.000 1.433 47 D HN 0.445 nan 8.370 nan 0.000 0.492 48 W N 1.422 122.872 121.300 0.251 0.000 2.538 48 W HA 0.589 5.249 4.660 0.001 0.000 0.322 48 W C -1.879 174.668 176.519 0.045 0.000 1.028 48 W CA -0.470 56.984 57.345 0.182 0.000 1.228 48 W CB 1.304 30.795 29.460 0.051 0.000 1.356 48 W HN 0.294 nan 8.180 nan 0.000 0.452 49 V N 7.153 126.737 119.914 -0.551 0.000 2.823 49 V HA 0.553 4.674 4.120 0.001 0.000 0.312 49 V C -1.137 174.275 176.094 -1.137 0.000 1.072 49 V CA -1.103 60.795 62.300 -0.669 0.000 0.937 49 V CB 1.657 33.099 31.823 -0.636 0.000 1.013 49 V HN 0.417 nan 8.190 nan 0.000 0.430 50 L N 3.715 124.491 121.223 -0.745 0.000 2.365 50 L HA 0.951 5.292 4.340 0.001 0.000 0.273 50 L C -0.111 176.645 176.870 -0.190 0.000 1.000 50 L CA 0.481 54.985 54.840 -0.561 0.000 0.819 50 L CB 2.026 43.724 42.059 -0.602 0.000 1.284 50 L HN 0.992 nan 8.230 nan 0.000 0.418 51 S N 0.547 116.277 115.700 0.050 0.000 2.672 51 S HA 0.674 5.145 4.470 0.001 0.000 0.271 51 S C -0.411 174.343 174.600 0.257 0.000 1.171 51 S CA -0.249 58.053 58.200 0.170 0.000 0.817 51 S CB 0.856 64.196 63.200 0.232 0.000 1.150 51 S HN 0.857 nan 8.310 nan 0.000 0.478 52 T N -1.371 113.296 114.554 0.189 0.000 2.788 52 T HA 0.633 4.984 4.350 0.001 0.000 0.287 52 T C 1.572 176.274 174.700 0.003 0.000 1.007 52 T CA -0.214 61.917 62.100 0.051 0.000 1.005 52 T CB 0.403 69.254 68.868 -0.028 0.000 1.012 52 T HN 1.363 nan 8.240 nan 0.000 0.530 53 A N 0.681 123.457 122.820 -0.074 0.000 2.019 53 A HA 0.234 4.554 4.320 0.001 0.000 0.219 53 A C 2.544 180.079 177.584 -0.081 0.000 1.164 53 A CA 1.469 53.462 52.037 -0.072 0.000 0.644 53 A CB -1.389 17.558 19.000 -0.089 0.000 0.805 53 A HN 1.181 nan 8.150 nan 0.000 0.449 54 A N -0.632 122.145 122.820 -0.071 0.000 2.014 54 A HA -0.047 4.274 4.320 0.001 0.000 0.218 54 A C 1.534 179.084 177.584 -0.056 0.000 1.163 54 A CA 1.517 53.516 52.037 -0.063 0.000 0.652 54 A CB -0.218 18.750 19.000 -0.053 0.000 0.808 54 A HN 0.380 nan 8.150 nan 0.000 0.449 55 D N -1.160 119.218 120.400 -0.037 0.000 2.350 55 D HA 0.036 4.677 4.640 0.001 0.000 0.213 55 D C 1.659 177.926 176.300 -0.055 0.000 1.031 55 D CA 0.379 54.367 54.000 -0.021 0.000 0.861 55 D CB 0.004 40.820 40.800 0.026 0.000 0.926 55 D HN 0.551 nan 8.370 nan 0.000 0.520 56 M N 0.374 119.888 119.600 -0.143 0.000 2.080 56 M HA -0.280 4.200 4.480 0.001 0.000 0.260 56 M C 2.081 178.147 176.300 -0.391 0.000 1.068 56 M CA 1.629 56.686 55.300 -0.405 0.000 1.109 56 M CB 0.183 32.442 32.600 -0.568 0.000 1.342 56 M HN -0.198 nan 8.290 nan 0.000 0.405 57 Q N 0.193 119.847 119.800 -0.243 0.000 2.084 57 Q HA -0.063 4.278 4.340 0.001 0.000 0.202 57 Q C 1.899 177.832 176.000 -0.112 0.000 0.978 57 Q CA 2.400 58.097 55.803 -0.176 0.000 0.844 57 Q CB -1.007 27.656 28.738 -0.125 0.000 0.898 57 Q HN 0.646 nan 8.270 nan 0.000 0.426 58 G N -0.283 108.470 108.800 -0.078 0.000 2.491 58 G HA2 -0.258 3.703 3.960 0.001 0.000 0.218 58 G HA3 -0.258 3.703 3.960 0.001 0.000 0.218 58 G C 1.469 176.360 174.900 -0.014 0.000 1.180 58 G CA 1.249 46.327 45.100 -0.037 0.000 0.774 58 G HN 0.310 nan 8.290 nan 0.000 0.562 59 V N 0.429 120.346 119.914 0.004 0.000 2.233 59 V HA -0.201 3.920 4.120 0.001 0.000 0.247 59 V C 3.060 179.202 176.094 0.080 0.000 1.050 59 V CA 1.706 64.053 62.300 0.078 0.000 1.010 59 V CB -0.701 31.252 31.823 0.217 0.000 0.637 59 V HN 0.242 nan 8.190 nan 0.000 0.444 60 V N -0.077 119.848 119.914 0.018 0.000 2.380 60 V HA -0.310 3.811 4.120 0.001 0.000 0.251 60 V C 2.523 178.614 176.094 -0.006 0.000 1.063 60 V CA 2.721 65.027 62.300 0.010 0.000 1.055 60 V CB -0.998 30.758 31.823 -0.113 0.000 0.657 60 V HN 0.655 nan 8.190 nan 0.000 0.455 61 T N -0.674 113.866 114.554 -0.025 0.000 2.770 61 T HA -0.132 4.219 4.350 0.001 0.000 0.263 61 T C 1.604 176.304 174.700 -0.000 0.000 1.039 61 T CA 1.526 63.613 62.100 -0.021 0.000 1.142 61 T CB -0.325 68.525 68.868 -0.031 0.000 0.868 61 T HN 0.468 nan 8.240 nan 0.000 0.435 62 D N 0.873 121.279 120.400 0.009 0.000 2.178 62 D HA 0.037 4.678 4.640 0.001 0.000 0.202 62 D C 2.279 178.601 176.300 0.037 0.000 0.974 62 D CA 0.923 54.933 54.000 0.017 0.000 0.841 62 D CB -0.697 40.111 40.800 0.014 0.000 0.953 62 D HN 0.440 nan 8.370 nan 0.000 0.478 63 G N 0.673 109.507 108.800 0.058 0.000 2.404 63 G HA2 -0.274 3.687 3.960 0.001 0.000 0.215 63 G HA3 -0.274 3.687 3.960 0.001 0.000 0.215 63 G C 1.552 176.544 174.900 0.153 0.000 1.174 63 G CA 0.667 45.828 45.100 0.101 0.000 0.780 63 G HN 0.202 nan 8.290 nan 0.000 0.537 64 M N 0.901 120.552 119.600 0.085 0.000 2.106 64 M HA -0.071 4.410 4.480 0.001 0.000 0.259 64 M C 2.749 179.117 176.300 0.113 0.000 1.068 64 M CA 1.876 57.214 55.300 0.063 0.000 1.100 64 M CB -0.118 32.453 32.600 -0.048 0.000 1.351 64 M HN 0.288 nan 8.290 nan 0.000 0.404 65 A N -0.785 122.069 122.820 0.057 0.000 2.019 65 A HA -0.120 4.201 4.320 0.001 0.000 0.219 65 A C 2.021 179.624 177.584 0.031 0.000 1.164 65 A CA 2.010 54.068 52.037 0.034 0.000 0.644 65 A CB -0.701 18.308 19.000 0.015 0.000 0.805 65 A HN 0.627 nan 8.150 nan 0.000 0.449 66 S N -1.045 114.679 115.700 0.039 0.000 2.489 66 S HA 0.378 4.849 4.470 0.001 0.000 0.228 66 S C 1.183 175.743 174.600 -0.068 0.000 0.995 66 S CA 0.635 58.831 58.200 -0.006 0.000 0.934 66 S CB -0.542 62.658 63.200 -0.001 0.000 0.771 66 S HN 1.712 nan 8.310 nan 0.000 0.522 67 G N 1.161 109.909 108.800 -0.087 0.000 2.814 67 G HA2 -0.170 3.790 3.960 0.001 0.000 0.677 67 G HA3 -0.170 3.790 3.960 0.001 0.000 0.677 67 G C 0.091 174.557 174.900 -0.723 0.000 1.429 67 G CA -0.249 44.681 45.100 -0.284 0.000 0.868 67 G HN 0.289 nan 8.290 nan 0.000 0.553 68 L N -0.051 120.679 121.223 -0.822 0.000 2.187 68 L HA 0.018 4.359 4.340 0.001 0.000 0.213 68 L C 2.255 178.909 176.870 -0.360 0.000 1.100 68 L CA 2.827 57.220 54.840 -0.745 0.000 0.765 68 L CB -0.425 41.420 42.059 -0.356 0.000 0.904 68 L HN 0.659 nan 8.230 nan 0.000 0.437 69 D N -0.422 119.832 120.400 -0.244 0.000 2.219 69 D HA -0.117 4.524 4.640 0.001 0.000 0.205 69 D C 1.263 177.495 176.300 -0.112 0.000 0.970 69 D CA 0.828 54.748 54.000 -0.133 0.000 0.851 69 D CB 0.237 40.980 40.800 -0.095 0.000 0.943 69 D HN 0.324 nan 8.370 nan 0.000 0.488 70 K N 0.914 121.223 120.400 -0.151 0.000 2.437 70 K HA 0.040 4.360 4.320 0.001 0.000 0.205 70 K C -0.304 176.254 176.600 -0.071 0.000 1.026 70 K CA -0.193 56.042 56.287 -0.087 0.000 1.153 70 K CB 0.600 33.057 32.500 -0.071 0.000 0.863 70 K HN -0.111 nan 8.250 nan 0.000 0.502 71 D N 0.688 121.020 120.400 -0.113 0.000 2.751 71 D HA -0.216 4.424 4.640 0.001 0.000 0.233 71 D C -0.807 175.548 176.300 0.093 0.000 1.149 71 D CA 0.669 54.660 54.000 -0.013 0.000 0.682 71 D CB -1.864 38.990 40.800 0.090 0.000 1.068 71 D HN 0.298 nan 8.370 nan 0.000 0.429 72 Y N -2.426 117.881 120.300 0.013 0.000 3.037 72 Y HA -0.260 4.291 4.550 0.002 0.000 0.204 72 Y C 0.558 176.463 175.900 0.008 0.000 1.275 72 Y CA 0.562 58.656 58.100 -0.010 0.000 1.066 72 Y CB -1.205 37.238 38.460 -0.029 0.000 1.305 72 Y HN 0.397 nan 8.280 nan 0.000 0.499 73 L N 0.267 121.543 121.223 0.088 0.000 2.445 73 L HA 0.375 4.716 4.340 0.001 0.000 0.262 73 L C -0.056 176.811 176.870 -0.005 0.000 0.974 73 L CA -1.207 53.651 54.840 0.031 0.000 0.822 73 L CB 2.201 44.224 42.059 -0.060 0.000 1.339 73 L HN 0.148 nan 8.230 nan 0.000 0.409 74 K N 4.053 124.449 120.400 -0.008 0.000 2.350 74 K HA 0.318 4.639 4.320 0.001 0.000 0.279 74 K C -2.334 174.249 176.600 -0.029 0.000 1.027 74 K CA -1.154 55.127 56.287 -0.011 0.000 0.969 74 K CB 0.997 33.497 32.500 -0.000 0.000 0.954 74 K HN 0.203 nan 8.250 nan 0.000 0.474 75 P HA -0.064 nan 4.420 nan 0.000 0.265 75 P C -1.026 176.271 177.300 -0.004 0.000 1.193 75 P CA 0.477 63.571 63.100 -0.009 0.000 0.765 75 P CB 0.347 32.047 31.700 0.000 0.000 0.823 76 D N -0.229 120.173 120.400 0.004 0.000 2.792 76 D HA -0.201 4.440 4.640 0.001 0.000 0.231 76 D C -0.068 176.237 176.300 0.009 0.000 1.160 76 D CA 0.992 55.002 54.000 0.017 0.000 0.697 76 D CB -0.648 40.165 40.800 0.022 0.000 1.070 76 D HN 0.477 nan 8.370 nan 0.000 0.426 77 D N 0.471 120.866 120.400 -0.009 0.000 2.363 77 D HA 0.046 4.686 4.640 0.001 0.000 0.263 77 D C 1.156 177.464 176.300 0.012 0.000 1.258 77 D CA 0.233 54.232 54.000 -0.002 0.000 0.907 77 D CB 0.655 41.447 40.800 -0.014 0.000 1.107 77 D HN 0.126 nan 8.370 nan 0.000 0.495 78 S N 3.389 119.101 115.700 0.020 0.000 2.603 78 S HA -0.021 4.449 4.470 0.001 0.000 0.229 78 S C 1.402 176.021 174.600 0.033 0.000 0.972 78 S CA 0.133 58.350 58.200 0.028 0.000 0.935 78 S CB 0.055 63.271 63.200 0.026 0.000 0.769 78 S HN 0.483 nan 8.310 nan 0.000 0.536 79 R N 0.397 120.917 120.500 0.033 0.000 2.254 79 R HA 0.239 4.579 4.340 0.001 0.000 0.195 79 R C -0.289 176.042 176.300 0.052 0.000 0.957 79 R CA 0.095 56.222 56.100 0.044 0.000 1.024 79 R CB 0.100 30.427 30.300 0.046 0.000 0.952 79 R HN 0.276 nan 8.270 nan 0.000 0.484 80 V N 2.109 122.045 119.914 0.037 0.000 2.408 80 V HA 0.060 4.181 4.120 0.001 0.000 0.267 80 V C 1.399 177.505 176.094 0.020 0.000 1.047 80 V CA 0.091 62.405 62.300 0.023 0.000 0.937 80 V CB 1.164 32.985 31.823 -0.003 0.000 0.999 80 V HN 0.177 nan 8.190 nan 0.000 0.472 81 I N 3.824 124.375 120.570 -0.032 0.000 2.286 81 I HA 0.145 4.315 4.170 0.001 0.000 0.245 81 I C 1.109 177.176 176.117 -0.083 0.000 1.104 81 I CA 1.415 62.663 61.300 -0.086 0.000 1.397 81 I CB 0.045 37.918 38.000 -0.212 0.000 1.072 81 I HN 0.730 nan 8.210 nan 0.000 0.417 82 A N -0.592 122.185 122.820 -0.071 0.000 2.586 82 A HA 0.705 5.025 4.320 0.001 0.000 0.290 82 A C -1.443 176.252 177.584 0.186 0.000 1.086 82 A CA -0.492 51.586 52.037 0.069 0.000 0.665 82 A CB 0.970 19.996 19.000 0.042 0.000 1.279 82 A HN 0.465 nan 8.150 nan 0.000 0.423 83 H N -1.913 117.249 119.070 0.153 0.000 3.068 83 H HA 0.731 5.288 4.556 0.001 0.000 0.342 83 H C -0.260 175.208 175.328 0.232 0.000 1.284 83 H CA -0.170 55.986 56.048 0.180 0.000 1.181 83 H CB 0.808 30.613 29.762 0.072 0.000 1.898 83 H HN 0.990 nan 8.280 nan 0.000 0.540 84 T N -0.781 113.942 114.554 0.281 0.000 2.888 84 T HA 0.503 4.854 4.350 0.001 0.000 0.283 84 T C 0.095 174.928 174.700 0.221 0.000 1.013 84 T CA -1.121 61.076 62.100 0.161 0.000 0.938 84 T CB 0.973 69.969 68.868 0.214 0.000 1.298 84 T HN 0.651 nan 8.240 nan 0.000 0.580 85 K N -0.371 120.135 120.400 0.176 0.000 2.098 85 K HA 0.570 4.891 4.320 0.001 0.000 0.244 85 K C -0.575 176.160 176.600 0.224 0.000 1.014 85 K CA -0.829 55.575 56.287 0.195 0.000 0.917 85 K CB 0.498 33.077 32.500 0.133 0.000 1.072 85 K HN 0.437 nan 8.250 nan 0.000 0.477 86 L N 2.965 124.320 121.223 0.220 0.000 2.305 86 L HA 0.405 4.746 4.340 0.001 0.000 0.281 86 L C -0.615 176.377 176.870 0.204 0.000 1.085 86 L CA 0.027 55.019 54.840 0.253 0.000 0.813 86 L CB 0.307 42.534 42.059 0.280 0.000 1.157 86 L HN 0.553 nan 8.230 nan 0.000 0.436 87 I N 1.259 121.960 120.570 0.219 0.000 3.002 87 I HA 0.935 5.105 4.170 0.001 0.000 0.310 87 I C 0.048 176.243 176.117 0.130 0.000 1.087 87 I CA -0.754 60.644 61.300 0.164 0.000 1.017 87 I CB 1.960 40.065 38.000 0.174 0.000 1.226 87 I HN 0.609 nan 8.210 nan 0.000 0.443 88 G N 1.221 110.026 108.800 0.007 0.000 2.887 88 G HA2 0.547 4.508 3.960 0.001 0.000 0.277 88 G HA3 0.547 4.508 3.960 0.001 0.000 0.277 88 G C -0.617 174.035 174.900 -0.414 0.000 1.346 88 G CA -0.588 44.392 45.100 -0.202 0.000 1.058 88 G HN 0.914 nan 8.290 nan 0.000 0.535 89 S N -1.477 113.830 115.700 -0.656 0.000 2.572 89 S HA 0.412 4.883 4.470 0.001 0.000 0.279 89 S C 1.401 175.908 174.600 -0.154 0.000 1.341 89 S CA 0.661 58.570 58.200 -0.485 0.000 1.043 89 S CB 0.942 63.933 63.200 -0.347 0.000 0.887 89 S HN 2.450 nan 8.310 nan 0.000 0.516 90 G N 1.039 109.811 108.800 -0.047 0.000 2.166 90 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 90 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 90 G C -0.184 174.721 174.900 0.007 0.000 0.986 90 G CA 0.642 45.739 45.100 -0.005 0.000 0.683 90 G HN 0.842 nan 8.290 nan 0.000 0.527 91 E N -0.365 119.847 120.200 0.020 0.000 2.281 91 E HA 0.746 5.096 4.350 0.001 0.000 0.257 91 E C 0.204 176.848 176.600 0.073 0.000 0.971 91 E CA -0.718 55.706 56.400 0.039 0.000 0.839 91 E CB 1.186 30.907 29.700 0.036 0.000 1.238 91 E HN 0.522 nan 8.360 nan 0.000 0.412 92 K N 0.253 120.691 120.400 0.062 0.000 2.575 92 K HA 0.611 4.932 4.320 0.001 0.000 0.279 92 K C -1.629 174.998 176.600 0.046 0.000 0.969 92 K CA -0.889 55.434 56.287 0.061 0.000 0.868 92 K CB 2.076 34.597 32.500 0.034 0.000 1.457 92 K HN 0.369 nan 8.250 nan 0.000 0.426 93 D N -0.449 119.973 120.400 0.037 0.000 2.664 93 D HA 0.557 5.197 4.640 0.001 0.000 0.292 93 D C -1.712 174.574 176.300 -0.024 0.000 1.214 93 D CA -0.251 53.759 54.000 0.018 0.000 0.932 93 D CB 2.662 43.492 40.800 0.050 0.000 1.420 93 D HN 0.545 nan 8.370 nan 0.000 0.471 94 S N 0.093 115.767 115.700 -0.043 0.000 2.533 94 S HA 0.688 5.159 4.470 0.001 0.000 0.271 94 S C -2.034 172.519 174.600 -0.077 0.000 1.143 94 S CA -0.593 57.553 58.200 -0.091 0.000 0.891 94 S CB 1.235 64.375 63.200 -0.099 0.000 1.105 94 S HN 0.444 nan 8.310 nan 0.000 0.468 95 V N 3.441 123.297 119.914 -0.096 0.000 2.841 95 V HA 0.848 4.968 4.120 0.001 0.000 0.310 95 V C -1.002 175.074 176.094 -0.030 0.000 1.090 95 V CA -0.056 62.228 62.300 -0.027 0.000 0.930 95 V CB 2.315 34.170 31.823 0.053 0.000 1.014 95 V HN 1.000 nan 8.190 nan 0.000 0.425 96 T N 7.079 121.633 114.554 0.001 0.000 2.861 96 T HA 0.764 5.115 4.350 0.001 0.000 0.287 96 T C -0.952 173.792 174.700 0.073 0.000 1.003 96 T CA -0.135 61.922 62.100 -0.071 0.000 0.977 96 T CB 1.140 69.942 68.868 -0.110 0.000 0.996 96 T HN 0.682 nan 8.240 nan 0.000 0.448 97 F N -0.405 119.568 119.950 0.037 0.000 2.620 97 F HA 0.768 5.296 4.527 0.001 0.000 0.320 97 F C -0.550 175.278 175.800 0.047 0.000 1.069 97 F CA -1.629 56.399 58.000 0.047 0.000 0.953 97 F CB 0.757 39.801 39.000 0.073 0.000 1.322 97 F HN 0.289 nan 8.300 nan 0.000 0.479 98 D N 0.995 121.530 120.400 0.224 0.000 2.336 98 D HA 0.231 4.872 4.640 0.001 0.000 0.249 98 D C 0.887 177.299 176.300 0.187 0.000 1.213 98 D CA -0.116 53.959 54.000 0.126 0.000 0.870 98 D CB 1.631 42.493 40.800 0.103 0.000 1.076 98 D HN 0.448 nan 8.370 nan 0.000 0.483 99 V N 3.148 123.126 119.914 0.107 0.000 2.828 99 V HA -0.209 3.912 4.120 0.001 0.000 0.260 99 V C 2.060 178.206 176.094 0.086 0.000 1.101 99 V CA 1.696 64.065 62.300 0.115 0.000 1.123 99 V CB -0.506 31.343 31.823 0.043 0.000 0.704 99 V HN 0.560 nan 8.190 nan 0.000 0.493 100 S N -0.387 115.356 115.700 0.073 0.000 2.500 100 S HA -0.138 4.333 4.470 0.001 0.000 0.239 100 S C 1.625 176.262 174.600 0.061 0.000 0.989 100 S CA 0.902 59.136 58.200 0.058 0.000 0.951 100 S CB -0.228 63.002 63.200 0.049 0.000 0.759 100 S HN 0.648 nan 8.310 nan 0.000 0.523 101 K N 0.585 121.027 120.400 0.071 0.000 2.417 101 K HA 0.256 4.576 4.320 0.001 0.000 0.196 101 K C -0.339 176.271 176.600 0.017 0.000 1.023 101 K CA 0.125 56.443 56.287 0.051 0.000 1.122 101 K CB 0.127 32.660 32.500 0.054 0.000 0.850 101 K HN 0.330 nan 8.250 nan 0.000 0.521 102 L N 2.434 123.658 121.223 0.002 0.000 2.307 102 L HA 0.314 4.654 4.340 0.001 0.000 0.284 102 L C -0.145 176.794 176.870 0.115 0.000 1.023 102 L CA -0.879 53.934 54.840 -0.044 0.000 0.810 102 L CB 1.361 43.310 42.059 -0.183 0.000 1.231 102 L HN 0.001 nan 8.230 nan 0.000 0.423 103 K N 1.407 121.950 120.400 0.238 0.000 2.123 103 K HA 0.495 4.816 4.320 0.001 0.000 0.248 103 K C -0.643 176.064 176.600 0.178 0.000 0.969 103 K CA -0.915 55.470 56.287 0.163 0.000 0.882 103 K CB 1.684 34.258 32.500 0.123 0.000 1.080 103 K HN 0.582 nan 8.250 nan 0.000 0.441 104 E N 0.005 120.270 120.200 0.108 0.000 2.354 104 E HA 0.339 4.690 4.350 0.001 0.000 0.269 104 E C 0.356 176.990 176.600 0.057 0.000 1.036 104 E CA -0.457 55.997 56.400 0.090 0.000 0.876 104 E CB 0.758 30.494 29.700 0.060 0.000 1.009 104 E HN 0.867 nan 8.360 nan 0.000 0.416 105 G N 1.711 110.535 108.800 0.039 0.000 2.141 105 G HA2 -0.305 3.655 3.960 0.001 0.000 0.231 105 G HA3 -0.305 3.655 3.960 0.001 0.000 0.231 105 G C -0.135 174.736 174.900 -0.049 0.000 0.984 105 G CA 0.194 45.294 45.100 -0.001 0.000 0.660 105 G HN 0.676 nan 8.290 nan 0.000 0.525 106 E N 0.088 120.229 120.200 -0.098 0.000 2.212 106 E HA 0.594 4.944 4.350 0.001 0.000 0.268 106 E C 0.056 176.380 176.600 -0.461 0.000 0.902 106 E CA -0.704 55.522 56.400 -0.289 0.000 0.779 106 E CB 0.868 30.355 29.700 -0.354 0.000 1.172 106 E HN 0.329 nan 8.360 nan 0.000 0.409 107 Q N 2.639 122.185 119.800 -0.423 0.000 2.296 107 Q HA 0.261 4.602 4.340 0.001 0.000 0.257 107 Q C -1.259 174.459 176.000 -0.470 0.000 0.942 107 Q CA -0.369 55.248 55.803 -0.310 0.000 0.939 107 Q CB 1.033 29.677 28.738 -0.157 0.000 1.198 107 Q HN 0.448 nan 8.270 nan 0.000 0.429 108 Y N 1.242 121.553 120.300 0.019 0.000 2.457 108 Y HA 0.532 5.082 4.550 0.001 0.000 0.333 108 Y C 0.128 176.054 175.900 0.043 0.000 1.119 108 Y CA -0.925 57.191 58.100 0.025 0.000 1.143 108 Y CB 1.310 39.781 38.460 0.019 0.000 1.230 108 Y HN 0.396 nan 8.280 nan 0.000 0.469 109 M N 3.378 123.106 119.600 0.213 0.000 2.457 109 M HA 0.381 4.861 4.480 0.001 0.000 0.300 109 M C -1.230 175.190 176.300 0.200 0.000 1.141 109 M CA -0.961 54.431 55.300 0.154 0.000 0.901 109 M CB 1.790 34.458 32.600 0.112 0.000 1.687 109 M HN 0.644 nan 8.290 nan 0.000 0.449 110 F N 1.750 121.713 119.950 0.022 0.000 2.492 110 F HA 0.970 5.497 4.527 0.001 0.000 0.327 110 F C -1.170 174.613 175.800 -0.028 0.000 1.079 110 F CA -1.155 56.626 58.000 -0.365 0.000 0.967 110 F CB 1.195 39.795 39.000 -0.665 0.000 1.169 110 F HN 0.494 nan 8.300 nan 0.000 0.472 111 F N 0.431 120.365 119.950 -0.027 0.000 2.741 111 F HA 0.567 5.094 4.527 0.000 0.000 0.311 111 F C -1.544 174.391 175.800 0.226 0.000 1.149 111 F CA -2.010 56.056 58.000 0.111 0.000 0.930 111 F CB 0.413 39.406 39.000 -0.011 0.000 1.312 111 F HN 0.829 nan 8.300 nan 0.000 0.450 112 C N 1.811 121.345 119.300 0.390 0.000 2.330 112 C HA 0.587 5.047 4.460 0.001 0.000 0.344 112 C C 1.499 176.701 174.990 0.353 0.000 1.273 112 C CA 0.626 59.840 59.018 0.326 0.000 1.879 112 C CB 0.309 28.176 27.740 0.212 0.000 2.376 112 C HN 1.028 nan 8.230 nan 0.000 0.534 113 T N 2.245 116.984 114.554 0.309 0.000 3.081 113 T HA 0.115 4.466 4.350 0.001 0.000 0.250 113 T C 0.414 175.144 174.700 0.049 0.000 1.100 113 T CA -0.144 62.097 62.100 0.237 0.000 1.038 113 T CB -0.292 68.718 68.868 0.238 0.000 0.962 113 T HN 0.618 nan 8.240 nan 0.000 0.516 114 F N 4.324 124.191 119.950 -0.138 0.000 2.612 114 F HA 0.272 4.800 4.527 0.001 0.000 0.389 114 F C -2.286 173.173 175.800 -0.568 0.000 1.055 114 F CA -2.552 55.114 58.000 -0.557 0.000 1.232 114 F CB 0.172 38.826 39.000 -0.577 0.000 1.044 114 F HN -0.028 nan 8.300 nan 0.000 0.560 115 P HA 0.036 nan 4.420 nan 0.000 0.252 115 P C 0.518 177.767 177.300 -0.085 0.000 1.147 115 P CA 1.948 64.796 63.100 -0.421 0.000 0.779 115 P CB -0.129 31.244 31.700 -0.545 0.000 0.733 116 G N 2.419 111.220 108.800 0.001 0.000 2.225 116 G HA2 -0.337 3.624 3.960 0.001 0.000 0.254 116 G HA3 -0.337 3.624 3.960 0.001 0.000 0.254 116 G C 1.118 176.143 174.900 0.208 0.000 0.988 116 G CA 0.244 45.401 45.100 0.095 0.000 0.625 116 G HN 0.635 nan 8.290 nan 0.000 0.527 117 H N 1.109 120.230 119.070 0.087 0.000 2.423 117 H HA -0.045 4.512 4.556 0.001 0.000 0.297 117 H C 2.929 178.261 175.328 0.007 0.000 1.075 117 H CA 1.395 57.475 56.048 0.053 0.000 1.342 117 H CB 0.108 29.930 29.762 0.099 0.000 1.395 117 H HN 0.653 nan 8.280 nan 0.000 0.530 118 S N 0.838 116.626 115.700 0.147 0.000 2.493 118 S HA -0.111 4.360 4.470 0.001 0.000 0.243 118 S C 2.246 176.851 174.600 0.007 0.000 0.991 118 S CA 0.586 58.833 58.200 0.078 0.000 0.957 118 S CB -0.173 63.050 63.200 0.037 0.000 0.756 118 S HN 0.438 nan 8.310 nan 0.000 0.521 119 A N 1.655 124.477 122.820 0.004 0.000 1.933 119 A HA 0.184 4.505 4.320 0.001 0.000 0.218 119 A C 2.207 179.771 177.584 -0.033 0.000 1.175 119 A CA 1.380 53.405 52.037 -0.020 0.000 0.628 119 A CB -0.454 18.540 19.000 -0.010 0.000 0.814 119 A HN 0.590 nan 8.150 nan 0.000 0.444 120 L N -2.194 119.001 121.223 -0.046 0.000 2.577 120 L HA 0.260 4.601 4.340 0.001 0.000 0.225 120 L C 0.723 177.548 176.870 -0.074 0.000 1.053 120 L CA -0.004 54.798 54.840 -0.064 0.000 0.866 120 L CB -0.090 41.915 42.059 -0.089 0.000 1.132 120 L HN 0.237 nan 8.230 nan 0.000 0.486 121 M N 2.841 122.371 119.600 -0.118 0.000 2.923 121 M HA 0.212 4.693 4.480 0.001 0.000 0.311 121 M C -0.573 175.775 176.300 0.080 0.000 1.376 121 M CA 0.395 55.593 55.300 -0.171 0.000 1.468 121 M CB -0.254 32.011 32.600 -0.557 0.000 1.151 121 M HN 0.124 nan 8.290 nan 0.000 0.517 122 K N 0.283 120.727 120.400 0.073 0.000 2.579 122 K HA 0.953 5.274 4.320 0.001 0.000 0.284 122 K C -0.841 175.531 176.600 -0.379 0.000 0.990 122 K CA -1.137 55.090 56.287 -0.101 0.000 0.880 122 K CB 2.137 34.595 32.500 -0.071 0.000 1.488 122 K HN 0.387 nan 8.250 nan 0.000 0.425 123 G N 0.105 108.396 108.800 -0.849 0.000 2.495 123 G HA2 0.464 4.425 3.960 0.001 0.000 0.294 123 G HA3 0.464 4.425 3.960 0.001 0.000 0.294 123 G C -1.320 173.278 174.900 -0.504 0.000 1.397 123 G CA -0.499 44.181 45.100 -0.701 0.000 0.790 123 G HN 0.817 nan 8.290 nan 0.000 0.486 124 T N -1.771 112.753 114.554 -0.050 0.000 2.928 124 T HA 0.735 5.086 4.350 0.001 0.000 0.284 124 T C -0.336 174.558 174.700 0.324 0.000 1.008 124 T CA -0.623 61.542 62.100 0.109 0.000 1.057 124 T CB 1.884 70.800 68.868 0.080 0.000 1.018 124 T HN 0.914 nan 8.240 nan 0.000 0.493 125 L N 1.290 122.698 121.223 0.308 0.000 2.386 125 L HA 0.756 5.097 4.340 0.001 0.000 0.271 125 L C -0.638 176.368 176.870 0.226 0.000 0.993 125 L CA -0.255 54.754 54.840 0.282 0.000 0.819 125 L CB 2.315 44.546 42.059 0.287 0.000 1.294 125 L HN 0.981 nan 8.230 nan 0.000 0.414 126 T N 4.986 119.626 114.554 0.144 0.000 2.952 126 T HA 0.418 4.768 4.350 0.001 0.000 0.305 126 T C -0.908 173.835 174.700 0.071 0.000 1.064 126 T CA -0.498 61.685 62.100 0.137 0.000 1.008 126 T CB 0.982 69.912 68.868 0.103 0.000 1.078 126 T HN 0.504 nan 8.240 nan 0.000 0.459 127 L N 4.804 126.081 121.223 0.090 0.000 2.410 127 L HA 0.497 4.837 4.340 0.001 0.000 0.273 127 L C 0.374 177.269 176.870 0.042 0.000 1.144 127 L CA 0.250 55.118 54.840 0.045 0.000 0.863 127 L CB 0.600 42.701 42.059 0.069 0.000 1.140 127 L HN 0.673 nan 8.230 nan 0.000 0.463 128 K N 0.000 120.414 120.400 0.023 0.000 2.780 128 K HA 0.000 4.321 4.320 0.001 0.000 0.191 128 K CA 0.000 56.302 56.287 0.025 0.000 0.838 128 K CB 0.000 32.516 32.500 0.027 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543