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 2py2_1_C DATA FIRST_RESID 4 DATA SEQUENCE cPTDWKMFNG RcFLFNPLQL HWADAQEScM KEGANLASIH SLEESTFVKE DATA SEQUENCE LTSADLIPSW IGGTDcQVST RWFWMDSTSM DYADWcAAQP DTTLTEccIQ DATA SEQUENCE MNVGIGKcWN DTPcTHLHSS IcAKPLK 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.117 174.090 0.045 0.000 1.270 4 c CA 0.000 56.359 56.329 0.050 0.000 1.963 4 c CB 0.000 42.611 42.510 0.169 0.000 2.134 5 P HA 0.281 nan 4.420 nan 0.000 0.275 5 P C 0.678 178.086 177.300 0.179 0.000 1.228 5 P CA 0.401 63.498 63.100 -0.005 0.000 0.786 5 P CB 0.465 32.046 31.700 -0.199 0.000 0.927 6 T N 1.365 116.009 114.554 0.149 0.000 2.019 6 T HA -0.277 4.073 4.350 0.000 0.000 0.163 6 T C 0.972 175.800 174.700 0.214 0.000 1.761 6 T CA 2.375 64.575 62.100 0.166 0.000 0.929 6 T CB -1.234 67.717 68.868 0.137 0.000 0.787 6 T HN 0.596 nan 8.240 nan 0.000 0.427 7 D N -0.092 120.468 120.400 0.267 0.000 2.349 7 D HA 0.082 4.722 4.640 0.000 0.000 0.224 7 D C 0.079 176.463 176.300 0.139 0.000 1.029 7 D CA 0.208 54.304 54.000 0.160 0.000 0.879 7 D CB -0.091 40.743 40.800 0.057 0.000 0.906 7 D HN 0.459 nan 8.370 nan 0.000 0.528 8 W N 1.691 123.042 121.300 0.086 0.000 2.313 8 W HA 0.264 4.924 4.660 -0.000 0.000 0.328 8 W C 0.759 177.381 176.519 0.172 0.000 1.197 8 W CA -0.559 56.861 57.345 0.125 0.000 1.235 8 W CB 0.821 30.338 29.460 0.094 0.000 1.158 8 W HN -0.462 nan 8.180 nan 0.000 0.578 9 K N 3.513 124.186 120.400 0.455 0.000 2.244 9 K HA 0.395 4.715 4.320 0.000 0.000 0.260 9 K C -0.507 176.471 176.600 0.630 0.000 0.951 9 K CA -1.005 55.576 56.287 0.490 0.000 0.826 9 K CB 1.765 34.532 32.500 0.445 0.000 1.108 9 K HN 0.584 nan 8.250 nan 0.000 0.433 10 M N 3.536 123.402 119.600 0.445 0.000 2.216 10 M HA 0.401 4.881 4.480 0.000 0.000 0.356 10 M C -1.400 174.959 176.300 0.098 0.000 1.205 10 M CA -0.379 55.096 55.300 0.291 0.000 1.122 10 M CB 0.406 33.100 32.600 0.157 0.000 1.571 10 M HN 0.580 nan 8.290 nan 0.000 0.464 11 F N 5.696 125.559 119.950 -0.145 0.000 2.651 11 F HA 0.265 4.792 4.527 0.000 0.000 0.329 11 F C -0.207 175.519 175.800 -0.124 0.000 1.186 11 F CA -0.603 57.119 58.000 -0.462 0.000 1.046 11 F CB 0.873 39.050 39.000 -1.372 0.000 1.296 11 F HN 0.847 nan 8.300 nan 0.000 0.497 12 N N 4.355 122.475 118.700 -0.967 0.000 2.714 12 N HA -0.200 4.540 4.740 0.000 0.000 0.252 12 N C 0.903 176.256 175.510 -0.262 0.000 1.014 12 N CA 1.731 54.367 53.050 -0.690 0.000 0.735 12 N CB -0.790 37.157 38.487 -0.901 0.000 0.924 12 N HN 1.693 nan 8.380 nan 0.000 0.540 13 G N -0.858 107.838 108.800 -0.173 0.000 2.162 13 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 13 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 13 G C 0.158 175.024 174.900 -0.058 0.000 0.976 13 G CA 0.909 45.952 45.100 -0.095 0.000 0.655 13 G HN 0.665 nan 8.290 nan 0.000 0.533 14 R N -1.430 119.063 120.500 -0.012 0.000 2.888 14 R HA 0.722 5.062 4.340 0.000 0.000 0.266 14 R C -0.673 175.626 176.300 -0.002 0.000 1.020 14 R CA -0.508 55.551 56.100 -0.068 0.000 0.963 14 R CB 1.565 31.764 30.300 -0.169 0.000 1.197 14 R HN 0.182 nan 8.270 nan 0.000 0.481 15 c N 1.473 120.018 118.600 -0.091 0.000 2.351 15 c HA 0.632 5.202 4.570 0.000 0.000 0.326 15 c C -0.834 173.386 174.090 0.215 0.000 1.272 15 c CA -0.681 55.761 56.329 0.188 0.000 1.650 15 c CB -0.191 42.405 42.510 0.144 0.000 2.257 15 c HN 0.588 nan 8.230 nan 0.000 0.505 16 F N 2.330 122.606 119.950 0.543 0.000 2.561 16 F HA 0.816 5.343 4.527 0.000 0.000 0.321 16 F C -0.158 175.638 175.800 -0.006 0.000 1.065 16 F CA -0.931 57.284 58.000 0.358 0.000 0.934 16 F CB 1.399 40.617 39.000 0.363 0.000 1.215 16 F HN 0.287 nan 8.300 nan 0.000 0.471 17 L N 2.452 123.573 121.223 -0.171 0.000 2.493 17 L HA 0.515 4.855 4.340 0.000 0.000 0.265 17 L C -1.894 174.860 176.870 -0.193 0.000 0.954 17 L CA -0.539 53.978 54.840 -0.539 0.000 0.844 17 L CB 1.651 42.770 42.059 -1.566 0.000 1.302 17 L HN 0.474 nan 8.230 nan 0.000 0.405 18 F N 4.752 124.558 119.950 -0.240 0.000 2.411 18 F HA 0.519 5.046 4.527 0.000 0.000 0.350 18 F C -0.144 175.565 175.800 -0.151 0.000 1.114 18 F CA -0.296 57.614 58.000 -0.149 0.000 1.135 18 F CB 0.791 39.715 39.000 -0.126 0.000 1.120 18 F HN 0.603 nan 8.300 nan 0.000 0.495 19 N N 8.385 126.620 118.700 -0.775 0.000 2.501 19 N HA 0.362 5.102 4.740 0.000 0.000 0.245 19 N C -2.121 172.840 175.510 -0.915 0.000 0.974 19 N CA -2.672 50.004 53.050 -0.623 0.000 0.941 19 N CB 1.533 39.815 38.487 -0.341 0.000 1.122 19 N HN 0.312 nan 8.380 nan 0.000 0.507 20 P HA -0.063 nan 4.420 nan 0.000 0.225 20 P C 0.586 177.746 177.300 -0.234 0.000 1.156 20 P CA 0.048 62.852 63.100 -0.492 0.000 0.787 20 P CB 0.465 32.082 31.700 -0.138 0.000 0.802 21 L N 1.706 122.812 121.223 -0.195 0.000 2.540 21 L HA -0.036 4.304 4.340 0.000 0.000 0.276 21 L C 0.509 177.334 176.870 -0.075 0.000 1.212 21 L CA 0.712 55.488 54.840 -0.107 0.000 0.893 21 L CB -0.273 41.729 42.059 -0.095 0.000 1.138 21 L HN -0.021 nan 8.230 nan 0.000 0.491 22 Q N 6.674 126.450 119.800 -0.039 0.000 2.323 22 Q HA 0.399 4.739 4.340 0.000 0.000 0.257 22 Q C -1.091 174.915 176.000 0.010 0.000 1.022 22 Q CA -0.019 55.780 55.803 -0.007 0.000 0.919 22 Q CB 1.013 29.738 28.738 -0.022 0.000 1.220 22 Q HN 0.596 nan 8.270 nan 0.000 0.427 23 L N 1.741 123.014 121.223 0.084 0.000 2.376 23 L HA 0.406 4.747 4.340 0.000 0.000 0.258 23 L C -0.148 176.898 176.870 0.293 0.000 1.013 23 L CA -1.383 53.496 54.840 0.065 0.000 0.822 23 L CB 1.584 43.638 42.059 -0.008 0.000 1.388 23 L HN 0.666 nan 8.230 nan 0.000 0.413 24 H N -2.229 116.981 119.070 0.233 0.000 2.597 24 H HA 0.042 4.598 4.556 0.000 0.000 0.370 24 H C 0.458 175.833 175.328 0.078 0.000 1.281 24 H CA -0.816 55.416 56.048 0.306 0.000 1.422 24 H CB 0.292 30.180 29.762 0.209 0.000 1.524 24 H HN 0.709 nan 8.280 nan 0.000 0.607 25 W N 1.234 122.369 121.300 -0.275 0.000 2.321 25 W HA -0.257 4.403 4.660 0.000 0.000 0.306 25 W C 2.325 178.723 176.519 -0.201 0.000 1.217 25 W CA 3.112 60.001 57.345 -0.761 0.000 1.257 25 W CB -0.500 28.304 29.460 -1.092 0.000 1.145 25 W HN 0.787 nan 8.180 nan 0.000 0.509 26 A N -0.272 122.768 122.820 0.367 0.000 1.902 26 A HA -0.221 4.099 4.320 0.000 0.000 0.217 26 A C 1.730 179.389 177.584 0.125 0.000 1.181 26 A CA 2.069 54.267 52.037 0.269 0.000 0.623 26 A CB -1.014 18.143 19.000 0.262 0.000 0.818 26 A HN 0.283 nan 8.150 nan 0.000 0.443 27 D N -0.056 120.460 120.400 0.193 0.000 2.144 27 D HA -0.017 4.623 4.640 0.000 0.000 0.200 27 D C 2.220 178.454 176.300 -0.110 0.000 0.978 27 D CA 1.355 55.310 54.000 -0.074 0.000 0.833 27 D CB -0.314 40.282 40.800 -0.340 0.000 0.961 27 D HN 0.411 nan 8.370 nan 0.000 0.470 28 A N 0.693 123.429 122.820 -0.140 0.000 1.902 28 A HA -0.227 4.093 4.320 0.000 0.000 0.217 28 A C 2.154 179.577 177.584 -0.268 0.000 1.181 28 A CA 1.827 53.758 52.037 -0.178 0.000 0.623 28 A CB -0.585 18.319 19.000 -0.159 0.000 0.818 28 A HN 0.150 nan 8.150 nan 0.000 0.443 29 Q N 0.322 119.849 119.800 -0.455 0.000 2.050 29 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 29 Q C 1.769 177.652 176.000 -0.194 0.000 0.980 29 Q CA 2.352 57.894 55.803 -0.436 0.000 0.840 29 Q CB -0.458 27.866 28.738 -0.691 0.000 0.898 29 Q HN 0.746 nan 8.270 nan 0.000 0.424 30 E N -0.499 119.621 120.200 -0.134 0.000 2.110 30 E HA -0.176 4.174 4.350 0.000 0.000 0.193 30 E C 1.995 178.566 176.600 -0.049 0.000 0.988 30 E CA 1.156 57.520 56.400 -0.060 0.000 0.804 30 E CB -0.242 29.441 29.700 -0.029 0.000 0.745 30 E HN 0.341 nan 8.360 nan 0.000 0.458 31 S N -0.003 115.659 115.700 -0.063 0.000 2.382 31 S HA -0.160 4.310 4.470 0.000 0.000 0.228 31 S C 2.119 176.714 174.600 -0.008 0.000 1.027 31 S CA 1.112 59.288 58.200 -0.039 0.000 0.991 31 S CB -0.273 62.893 63.200 -0.057 0.000 0.823 31 S HN 0.393 nan 8.310 nan 0.000 0.469 32 c N 1.270 119.857 118.600 -0.022 0.000 2.446 32 c HA 0.084 4.654 4.570 0.000 0.000 0.277 32 c C 2.637 176.754 174.090 0.045 0.000 1.275 32 c CA 0.728 57.081 56.329 0.041 0.000 1.727 32 c CB -1.364 41.153 42.510 0.012 0.000 2.010 32 c HN 0.620 nan 8.230 nan 0.000 0.486 33 M N 0.560 120.160 119.600 -0.001 0.000 2.267 33 M HA -0.175 4.305 4.480 0.000 0.000 0.263 33 M C 2.078 178.381 176.300 0.005 0.000 1.063 33 M CA 1.566 56.865 55.300 -0.001 0.000 1.090 33 M CB -0.461 32.132 32.600 -0.012 0.000 1.392 33 M HN 0.386 nan 8.290 nan 0.000 0.422 34 K N -0.010 120.398 120.400 0.013 0.000 2.283 34 K HA -0.100 4.220 4.320 0.000 0.000 0.202 34 K C 0.916 177.530 176.600 0.024 0.000 1.048 34 K CA 0.691 56.987 56.287 0.016 0.000 0.948 34 K CB 0.072 32.583 32.500 0.018 0.000 0.742 34 K HN 0.264 nan 8.250 nan 0.000 0.458 35 E N -0.439 119.789 120.200 0.048 0.000 2.499 35 E HA 0.089 4.439 4.350 0.000 0.000 0.199 35 E C 0.462 177.021 176.600 -0.068 0.000 1.016 35 E CA 0.045 56.465 56.400 0.033 0.000 0.933 35 E CB 0.994 30.817 29.700 0.204 0.000 1.050 35 E HN 0.383 nan 8.360 nan 0.000 0.462 36 G N 1.214 109.986 108.800 -0.047 0.000 2.176 36 G HA2 -0.248 3.712 3.960 0.000 0.000 0.252 36 G HA3 -0.248 3.712 3.960 0.000 0.000 0.252 36 G C 0.377 175.229 174.900 -0.080 0.000 1.024 36 G CA 0.463 45.517 45.100 -0.076 0.000 0.755 36 G HN 0.529 nan 8.290 nan 0.000 0.507 37 A N -0.902 121.907 122.820 -0.018 0.000 2.414 37 A HA 0.925 5.245 4.320 0.000 0.000 0.278 37 A C -0.081 177.519 177.584 0.027 0.000 1.228 37 A CA -0.671 51.378 52.037 0.019 0.000 0.857 37 A CB 1.245 20.349 19.000 0.173 0.000 1.389 37 A HN 0.308 nan 8.150 nan 0.000 0.452 38 N N -0.877 117.842 118.700 0.033 0.000 2.455 38 N HA 0.433 5.173 4.740 0.000 0.000 0.278 38 N C -1.228 174.289 175.510 0.012 0.000 1.291 38 N CA -0.528 52.531 53.050 0.015 0.000 0.780 38 N CB 1.497 40.009 38.487 0.042 0.000 1.520 38 N HN 0.554 nan 8.380 nan 0.000 0.486 39 L N 1.428 122.631 121.223 -0.033 0.000 2.485 39 L HA 0.166 4.506 4.340 0.000 0.000 0.275 39 L C 1.131 178.033 176.870 0.054 0.000 1.207 39 L CA -0.194 54.635 54.840 -0.019 0.000 0.855 39 L CB 0.300 42.293 42.059 -0.110 0.000 1.114 39 L HN 0.585 nan 8.230 nan 0.000 0.485 40 A N 2.929 125.788 122.820 0.064 0.000 2.483 40 A HA 0.340 4.660 4.320 0.000 0.000 0.238 40 A C 0.283 177.745 177.584 -0.203 0.000 1.070 40 A CA -0.099 51.951 52.037 0.022 0.000 0.770 40 A CB 0.146 19.261 19.000 0.191 0.000 1.008 40 A HN 0.746 nan 8.150 nan 0.000 0.497 41 S N 0.906 116.328 115.700 -0.463 0.000 2.537 41 S HA 0.779 5.249 4.470 0.000 0.000 0.301 41 S C -0.524 173.496 174.600 -0.966 0.000 1.092 41 S CA -0.626 56.698 58.200 -1.461 0.000 1.048 41 S CB 1.054 63.402 63.200 -1.420 0.000 1.053 41 S HN 0.521 nan 8.310 nan 0.000 0.501 42 I N 2.449 122.383 120.570 -1.060 0.000 2.436 42 I HA 0.379 4.549 4.170 0.000 0.000 0.289 42 I C 0.036 175.931 176.117 -0.371 0.000 1.010 42 I CA -0.667 60.433 61.300 -0.333 0.000 1.098 42 I CB 1.695 39.823 38.000 0.214 0.000 1.266 42 I HN 0.825 nan 8.210 nan 0.000 0.434 43 H N 3.633 122.687 119.070 -0.028 0.000 3.078 43 H HA 0.289 4.845 4.556 0.000 0.000 0.263 43 H C -0.108 175.009 175.328 -0.352 0.000 1.177 43 H CA -0.027 56.011 56.048 -0.016 0.000 1.128 43 H CB 0.983 30.777 29.762 0.053 0.000 1.623 43 H HN 0.656 nan 8.280 nan 0.000 0.592 44 S N -0.383 114.851 115.700 -0.777 0.000 2.595 44 S HA 0.100 4.570 4.470 0.000 0.000 0.270 44 S C 0.303 174.431 174.600 -0.787 0.000 1.145 44 S CA -0.820 56.929 58.200 -0.752 0.000 0.825 44 S CB 1.403 64.500 63.200 -0.171 0.000 1.107 44 S HN -0.001 nan 8.310 nan 0.000 0.461 45 L N 1.354 122.362 121.223 -0.358 0.000 2.083 45 L HA 0.118 4.458 4.340 0.000 0.000 0.209 45 L C 2.192 178.991 176.870 -0.119 0.000 1.083 45 L CA 2.248 57.018 54.840 -0.117 0.000 0.752 45 L CB -1.188 40.879 42.059 0.014 0.000 0.899 45 L HN 0.867 nan 8.230 nan 0.000 0.433 46 E N -0.263 119.890 120.200 -0.080 0.000 2.077 46 E HA -0.233 4.117 4.350 0.000 0.000 0.193 46 E C 2.158 178.571 176.600 -0.312 0.000 0.989 46 E CA 1.432 57.805 56.400 -0.045 0.000 0.800 46 E CB -0.201 29.607 29.700 0.179 0.000 0.746 46 E HN 0.634 nan 8.360 nan 0.000 0.452 47 E N -0.071 119.947 120.200 -0.304 0.000 2.072 47 E HA -0.160 4.190 4.350 0.000 0.000 0.191 47 E C 2.020 178.378 176.600 -0.404 0.000 0.985 47 E CA 1.157 57.226 56.400 -0.551 0.000 0.801 47 E CB -0.083 29.549 29.700 -0.114 0.000 0.750 47 E HN 0.148 nan 8.360 nan 0.000 0.452 48 S N -0.766 114.792 115.700 -0.236 0.000 2.368 48 S HA -0.152 4.318 4.470 0.000 0.000 0.225 48 S C 1.955 176.480 174.600 -0.125 0.000 1.030 48 S CA 1.862 60.011 58.200 -0.086 0.000 0.999 48 S CB -0.461 62.766 63.200 0.046 0.000 0.844 48 S HN 0.355 nan 8.310 nan 0.000 0.459 49 T N 1.264 115.727 114.554 -0.151 0.000 2.746 49 T HA -0.064 4.286 4.350 0.000 0.000 0.267 49 T C 1.338 175.918 174.700 -0.199 0.000 1.039 49 T CA 1.507 63.523 62.100 -0.139 0.000 1.142 49 T CB -0.558 68.248 68.868 -0.103 0.000 0.866 49 T HN 0.521 nan 8.240 nan 0.000 0.444 50 F N 2.444 122.105 119.950 -0.481 0.000 2.102 50 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 50 F C 2.371 177.890 175.800 -0.468 0.000 1.105 50 F CA 1.293 58.957 58.000 -0.561 0.000 1.239 50 F CB -0.507 37.860 39.000 -1.054 0.000 0.991 50 F HN 0.054 nan 8.300 nan 0.000 0.474 51 V N -1.586 118.098 119.914 -0.384 0.000 2.427 51 V HA -0.213 3.907 4.120 0.000 0.000 0.248 51 V C 2.221 178.143 176.094 -0.286 0.000 1.051 51 V CA 1.938 64.035 62.300 -0.338 0.000 1.048 51 V CB -1.122 30.591 31.823 -0.183 0.000 0.666 51 V HN 0.285 nan 8.190 nan 0.000 0.456 52 K N 0.399 120.665 120.400 -0.224 0.000 2.103 52 K HA -0.184 4.136 4.320 0.000 0.000 0.207 52 K C 2.234 178.672 176.600 -0.270 0.000 1.048 52 K CA 2.097 58.268 56.287 -0.193 0.000 0.930 52 K CB -0.255 32.169 32.500 -0.127 0.000 0.716 52 K HN 0.660 nan 8.250 nan 0.000 0.444 53 E N 0.669 120.672 120.200 -0.328 0.000 2.110 53 E HA -0.163 4.187 4.350 0.000 0.000 0.193 53 E C 1.845 178.209 176.600 -0.394 0.000 0.988 53 E CA 0.856 57.049 56.400 -0.345 0.000 0.804 53 E CB -0.039 29.419 29.700 -0.403 0.000 0.745 53 E HN 0.270 nan 8.360 nan 0.000 0.458 54 L N 0.710 121.654 121.223 -0.464 0.000 2.291 54 L HA -0.068 4.272 4.340 0.000 0.000 0.214 54 L C 2.348 178.838 176.870 -0.633 0.000 1.120 54 L CA 1.196 55.775 54.840 -0.434 0.000 0.799 54 L CB -0.570 41.292 42.059 -0.329 0.000 0.925 54 L HN 0.249 nan 8.230 nan 0.000 0.446 55 T N -3.228 110.941 114.554 -0.643 0.000 3.219 55 T HA 0.191 4.541 4.350 0.000 0.000 0.249 55 T C 0.694 175.022 174.700 -0.620 0.000 1.099 55 T CA 0.289 61.835 62.100 -0.923 0.000 0.988 55 T CB -0.329 68.238 68.868 -0.501 0.000 0.999 55 T HN 0.501 nan 8.240 nan 0.000 0.550 56 S N -0.093 115.335 115.700 -0.454 0.000 3.914 56 S HA -0.117 4.353 4.470 0.000 0.000 0.674 56 S C 1.205 175.684 174.600 -0.202 0.000 1.528 56 S CA -0.020 58.011 58.200 -0.282 0.000 1.636 56 S CB -1.339 61.717 63.200 -0.240 0.000 0.356 56 S HN 1.524 nan 8.310 nan 0.000 1.280 57 A N 0.485 123.219 122.820 -0.144 0.000 2.070 57 A HA 0.032 4.352 4.320 0.000 0.000 0.220 57 A C 1.661 179.188 177.584 -0.094 0.000 1.159 57 A CA 1.959 53.932 52.037 -0.108 0.000 0.656 57 A CB -0.934 18.018 19.000 -0.081 0.000 0.800 57 A HN 0.811 nan 8.150 nan 0.000 0.453 58 D N -0.660 119.681 120.400 -0.099 0.000 2.347 58 D HA 0.081 4.721 4.640 0.000 0.000 0.215 58 D C 0.399 176.650 176.300 -0.082 0.000 0.976 58 D CA 0.206 54.161 54.000 -0.075 0.000 0.884 58 D CB -0.288 40.476 40.800 -0.060 0.000 0.915 58 D HN 0.405 nan 8.370 nan 0.000 0.526 59 L N 0.878 122.029 121.223 -0.120 0.000 3.826 59 L HA -0.235 4.105 4.340 0.000 0.000 0.566 59 L C -0.194 176.626 176.870 -0.084 0.000 1.217 59 L CA -0.154 54.616 54.840 -0.115 0.000 0.823 59 L CB -1.532 40.481 42.059 -0.078 0.000 1.381 59 L HN 0.103 nan 8.230 nan 0.000 0.825 60 I N 1.834 122.345 120.570 -0.099 0.000 2.683 60 I HA 0.073 4.243 4.170 0.000 0.000 0.286 60 I C -1.510 174.614 176.117 0.011 0.000 1.175 60 I CA -1.436 59.858 61.300 -0.010 0.000 1.429 60 I CB 0.251 38.301 38.000 0.083 0.000 1.371 60 I HN 0.060 nan 8.210 nan 0.000 0.569 61 P HA 0.062 nan 4.420 nan 0.000 0.264 61 P C -1.027 176.205 177.300 -0.112 0.000 1.193 61 P CA 0.380 63.410 63.100 -0.116 0.000 0.763 61 P CB 0.637 32.217 31.700 -0.200 0.000 0.810 62 S N 1.823 117.449 115.700 -0.124 0.000 2.546 62 S HA 0.390 4.860 4.470 0.000 0.000 0.274 62 S C -1.259 173.330 174.600 -0.019 0.000 1.121 62 S CA -0.602 57.581 58.200 -0.028 0.000 0.887 62 S CB 0.778 64.085 63.200 0.178 0.000 1.094 62 S HN 0.340 nan 8.310 nan 0.000 0.474 63 W N 2.945 124.307 121.300 0.103 0.000 2.218 63 W HA 0.571 5.231 4.660 -0.000 0.000 0.326 63 W C 0.375 176.947 176.519 0.087 0.000 1.276 63 W CA -0.627 56.801 57.345 0.138 0.000 1.210 63 W CB 0.466 30.023 29.460 0.161 0.000 1.143 63 W HN 0.529 nan 8.180 nan 0.000 0.563 64 I N -0.481 120.360 120.570 0.450 0.000 3.206 64 I HA 0.729 4.899 4.170 0.000 0.000 0.313 64 I C 0.904 177.306 176.117 0.474 0.000 1.103 64 I CA -1.368 60.108 61.300 0.294 0.000 0.985 64 I CB 1.552 39.622 38.000 0.117 0.000 1.240 64 I HN 0.528 nan 8.210 nan 0.000 0.464 65 G N 1.101 110.185 108.800 0.473 0.000 3.374 65 G HA2 0.466 4.426 3.960 0.000 0.000 0.252 65 G HA3 0.466 4.426 3.960 0.000 0.000 0.252 65 G C 0.238 175.664 174.900 0.877 0.000 1.326 65 G CA 0.042 45.532 45.100 0.650 0.000 1.133 65 G HN 0.951 nan 8.290 nan 0.000 0.528 66 G N -0.566 108.625 108.800 0.651 0.000 2.420 66 G HA2 0.657 4.617 3.960 0.000 0.000 0.331 66 G HA3 0.657 4.617 3.960 0.000 0.000 0.331 66 G C -0.574 174.436 174.900 0.183 0.000 1.168 66 G CA -0.020 45.185 45.100 0.175 0.000 0.936 66 G HN 0.638 nan 8.290 nan 0.000 0.479 67 T N -1.518 113.137 114.554 0.168 0.000 2.802 67 T HA 0.496 4.846 4.350 0.000 0.000 0.311 67 T C -1.356 173.248 174.700 -0.161 0.000 1.405 67 T CA -0.466 61.654 62.100 0.033 0.000 1.016 67 T CB 2.314 70.975 68.868 -0.344 0.000 1.352 67 T HN 0.561 nan 8.240 nan 0.000 0.498 68 D N 0.241 120.273 120.400 -0.613 0.000 2.804 68 D HA 0.201 4.841 4.640 0.000 0.000 0.308 68 D C 1.078 177.086 176.300 -0.486 0.000 1.371 68 D CA -0.363 53.127 54.000 -0.850 0.000 0.823 68 D CB -0.794 38.853 40.800 -1.922 0.000 1.126 68 D HN 0.505 nan 8.370 nan 0.000 0.467 69 c N 0.133 118.541 118.600 -0.320 0.000 2.448 69 c HA -0.029 4.541 4.570 0.000 0.000 0.280 69 c C 2.298 176.282 174.090 -0.176 0.000 1.398 69 c CA 0.595 56.775 56.329 -0.249 0.000 1.774 69 c CB -0.643 41.706 42.510 -0.268 0.000 1.888 69 c HN 0.384 nan 8.230 nan 0.000 0.519 70 Q N 0.190 119.911 119.800 -0.132 0.000 2.013 70 Q HA 0.101 4.441 4.340 0.000 0.000 0.195 70 Q C 0.508 176.455 176.000 -0.087 0.000 0.974 70 Q CA 1.045 56.795 55.803 -0.088 0.000 0.826 70 Q CB -0.039 28.668 28.738 -0.051 0.000 0.895 70 Q HN 0.396 nan 8.270 nan 0.000 0.448 71 V N 0.616 120.479 119.914 -0.084 0.000 2.483 71 V HA 0.275 4.395 4.120 0.000 0.000 0.297 71 V C -0.535 175.446 176.094 -0.189 0.000 1.027 71 V CA -0.913 61.328 62.300 -0.098 0.000 0.855 71 V CB 1.688 33.487 31.823 -0.040 0.000 0.995 71 V HN 0.200 nan 8.190 nan 0.000 0.424 72 S N 4.370 119.956 115.700 -0.189 0.000 2.626 72 S HA 0.110 4.580 4.470 0.000 0.000 0.303 72 S C 1.285 175.731 174.600 -0.257 0.000 1.256 72 S CA 1.369 59.425 58.200 -0.241 0.000 1.069 72 S CB -0.153 62.953 63.200 -0.156 0.000 0.807 72 S HN 2.142 nan 8.310 nan 0.000 0.500 73 T N 1.536 115.855 114.554 -0.393 0.000 5.979 73 T HA -0.179 4.171 4.350 0.000 0.000 0.273 73 T C -0.157 174.313 174.700 -0.383 0.000 2.195 73 T CA 0.821 62.746 62.100 -0.291 0.000 3.693 73 T CB -1.361 67.454 68.868 -0.087 0.000 0.944 73 T HN 0.702 nan 8.240 nan 0.000 1.117 74 R N 1.048 121.240 120.500 -0.513 0.000 2.215 74 R HA 0.540 4.880 4.340 0.000 0.000 0.337 74 R C -0.626 175.198 176.300 -0.793 0.000 1.010 74 R CA -0.910 54.907 56.100 -0.471 0.000 0.871 74 R CB -0.068 30.097 30.300 -0.226 0.000 1.134 74 R HN 0.525 nan 8.270 nan 0.000 0.477 75 W N 3.521 124.512 121.300 -0.514 0.000 2.365 75 W HA 0.442 5.103 4.660 0.000 0.000 0.316 75 W C -0.132 175.884 176.519 -0.838 0.000 1.164 75 W CA -0.254 56.796 57.345 -0.493 0.000 1.204 75 W CB 0.689 29.986 29.460 -0.271 0.000 1.213 75 W HN 0.317 nan 8.180 nan 0.000 0.539 76 F N 1.005 120.989 119.950 0.057 0.000 2.588 76 F HA 0.454 4.981 4.527 0.000 0.000 0.310 76 F C -0.618 175.223 175.800 0.069 0.000 1.082 76 F CA -1.588 56.444 58.000 0.055 0.000 0.929 76 F CB 1.013 40.056 39.000 0.071 0.000 1.254 76 F HN 0.235 nan 8.300 nan 0.000 0.455 77 W N 3.338 124.883 121.300 0.408 0.000 2.448 77 W HA 0.387 5.047 4.660 0.000 0.000 0.339 77 W C 1.056 177.753 176.519 0.297 0.000 1.124 77 W CA -0.918 56.618 57.345 0.318 0.000 1.262 77 W CB 0.936 30.565 29.460 0.280 0.000 1.251 77 W HN 0.345 nan 8.180 nan 0.000 0.597 78 M N 1.557 121.497 119.600 0.566 0.000 2.476 78 M HA -0.096 4.384 4.480 0.000 0.000 0.262 78 M C 0.958 177.417 176.300 0.265 0.000 1.079 78 M CA 1.175 56.699 55.300 0.374 0.000 1.104 78 M CB -1.108 31.699 32.600 0.344 0.000 1.409 78 M HN 0.465 nan 8.290 nan 0.000 0.467 79 D N -0.822 119.743 120.400 0.274 0.000 2.358 79 D HA 0.039 4.679 4.640 0.000 0.000 0.224 79 D C 0.696 177.107 176.300 0.186 0.000 1.123 79 D CA 0.729 54.832 54.000 0.172 0.000 0.833 79 D CB -0.436 40.427 40.800 0.104 0.000 0.946 79 D HN 0.323 nan 8.370 nan 0.000 0.505 80 S N -2.139 113.714 115.700 0.255 0.000 3.270 80 S HA -0.270 4.200 4.470 0.000 0.000 0.293 80 S C 0.572 175.332 174.600 0.267 0.000 1.278 80 S CA 1.172 59.518 58.200 0.244 0.000 1.038 80 S CB -3.242 60.048 63.200 0.149 0.000 1.218 80 S HN 0.742 nan 8.310 nan 0.000 0.659 81 T N -0.617 114.133 114.554 0.326 0.000 2.816 81 T HA 0.636 4.986 4.350 0.000 0.000 0.282 81 T C 0.173 175.177 174.700 0.506 0.000 0.993 81 T CA -0.000 62.281 62.100 0.301 0.000 0.994 81 T CB 1.510 70.515 68.868 0.227 0.000 1.025 81 T HN 0.855 nan 8.240 nan 0.000 0.529 82 S N 0.698 116.640 115.700 0.404 0.000 2.580 82 S HA 0.302 4.772 4.470 0.000 0.000 0.274 82 S C 0.330 175.336 174.600 0.676 0.000 1.329 82 S CA -0.843 57.621 58.200 0.439 0.000 1.036 82 S CB -0.209 63.146 63.200 0.259 0.000 0.919 82 S HN 0.654 nan 8.310 nan 0.000 0.515 83 M N 4.348 124.230 119.600 0.469 0.000 3.011 83 M HA 0.157 4.637 4.480 0.000 0.000 0.292 83 M C -0.212 176.302 176.300 0.357 0.000 1.440 83 M CA -0.180 55.352 55.300 0.387 0.000 1.552 83 M CB -0.578 32.068 32.600 0.076 0.000 1.187 83 M HN 0.703 nan 8.290 nan 0.000 0.520 84 D N 0.771 121.463 120.400 0.486 0.000 2.431 84 D HA 0.062 4.702 4.640 0.000 0.000 0.213 84 D C -0.349 176.176 176.300 0.376 0.000 1.130 84 D CA -0.050 54.162 54.000 0.354 0.000 0.834 84 D CB -0.012 40.977 40.800 0.314 0.000 0.985 84 D HN 0.372 nan 8.370 nan 0.000 0.504 85 Y N 0.433 120.876 120.300 0.239 0.000 2.521 85 Y HA 0.593 5.143 4.550 0.000 0.000 0.332 85 Y C -2.006 173.866 175.900 -0.047 0.000 1.121 85 Y CA -1.065 57.091 58.100 0.095 0.000 1.037 85 Y CB 1.559 40.102 38.460 0.139 0.000 1.330 85 Y HN 0.083 nan 8.280 nan 0.000 0.452 86 A N 3.328 125.479 122.820 -1.115 0.000 2.587 86 A HA 0.576 4.896 4.320 0.000 0.000 0.293 86 A C -1.742 174.686 177.584 -1.928 0.000 1.087 86 A CA -0.405 50.699 52.037 -1.555 0.000 0.692 86 A CB 1.689 20.070 19.000 -1.032 0.000 1.291 86 A HN 0.683 nan 8.150 nan 0.000 0.407 87 D N 0.420 119.385 120.400 -2.391 0.000 2.952 87 D HA 0.259 4.899 4.640 0.000 0.000 0.373 87 D C -1.124 174.572 176.300 -1.007 0.000 1.360 87 D CA -0.155 52.925 54.000 -1.534 0.000 0.788 87 D CB -0.155 39.773 40.800 -1.453 0.000 1.192 87 D HN 0.484 nan 8.370 nan 0.000 0.462 88 W N 0.845 121.810 121.300 -0.558 0.000 2.193 88 W HA 0.202 4.862 4.660 0.000 0.000 0.338 88 W C 1.105 177.532 176.519 -0.153 0.000 1.310 88 W CA -0.863 56.348 57.345 -0.224 0.000 1.243 88 W CB 0.489 29.832 29.460 -0.195 0.000 1.165 88 W HN 0.056 nan 8.180 nan 0.000 0.566 89 c N 2.337 121.084 118.600 0.245 0.000 2.639 89 c HA 0.503 5.073 4.570 0.000 0.000 0.360 89 c C 1.030 175.168 174.090 0.080 0.000 1.351 89 c CA -0.789 55.610 56.329 0.116 0.000 2.408 89 c CB -0.225 42.356 42.510 0.118 0.000 2.517 89 c HN 0.712 nan 8.230 nan 0.000 0.696 90 A N 1.202 124.043 122.820 0.036 0.000 2.511 90 A HA 0.449 4.769 4.320 0.000 0.000 0.242 90 A C 1.121 178.704 177.584 -0.001 0.000 1.069 90 A CA 0.669 52.713 52.037 0.010 0.000 0.763 90 A CB -0.568 18.434 19.000 0.003 0.000 1.001 90 A HN 2.529 nan 8.150 nan 0.000 0.498 91 A N 1.123 123.927 122.820 -0.026 0.000 3.172 91 A HA -0.144 4.176 4.320 0.000 0.000 0.263 91 A C 0.490 178.024 177.584 -0.083 0.000 1.215 91 A CA 1.504 53.513 52.037 -0.047 0.000 1.065 91 A CB -2.084 16.899 19.000 -0.027 0.000 1.148 91 A HN 0.891 nan 8.150 nan 0.000 0.904 92 Q N -0.227 119.515 119.800 -0.098 0.000 2.226 92 Q HA 0.606 4.946 4.340 0.000 0.000 0.256 92 Q C -2.459 173.200 176.000 -0.569 0.000 0.962 92 Q CA -1.693 53.988 55.803 -0.204 0.000 0.887 92 Q CB 1.635 30.376 28.738 0.006 0.000 1.282 92 Q HN 0.564 nan 8.270 nan 0.000 0.449 93 P HA 0.205 nan 4.420 nan 0.000 0.282 93 P C -0.314 176.818 177.300 -0.281 0.000 1.259 93 P CA -0.305 62.363 63.100 -0.721 0.000 0.826 93 P CB 1.374 32.364 31.700 -1.183 0.000 1.064 94 D N 0.283 120.612 120.400 -0.119 0.000 2.183 94 D HA -0.099 4.541 4.640 0.000 0.000 0.203 94 D C 0.908 177.186 176.300 -0.036 0.000 0.969 94 D CA 2.435 56.401 54.000 -0.058 0.000 0.842 94 D CB -0.152 40.636 40.800 -0.019 0.000 0.957 94 D HN 0.681 nan 8.370 nan 0.000 0.484 95 T N -2.701 111.861 114.554 0.012 0.000 6.885 95 T HA -0.195 4.155 4.350 0.000 0.000 0.286 95 T C 0.395 175.050 174.700 -0.076 0.000 2.119 95 T CA 1.251 63.344 62.100 -0.012 0.000 3.358 95 T CB -2.553 66.298 68.868 -0.028 0.000 1.764 95 T HN 0.029 nan 8.240 nan 0.000 1.202 96 T N 2.103 116.629 114.554 -0.046 0.000 2.901 96 T HA 0.477 4.827 4.350 0.000 0.000 0.301 96 T C 1.839 176.495 174.700 -0.073 0.000 1.012 96 T CA -0.143 61.924 62.100 -0.054 0.000 1.135 96 T CB 0.918 69.767 68.868 -0.031 0.000 0.936 96 T HN 0.359 nan 8.240 nan 0.000 0.539 97 L N 2.443 123.614 121.223 -0.088 0.000 2.353 97 L HA -0.090 4.250 4.340 0.000 0.000 0.220 97 L C 2.880 179.699 176.870 -0.085 0.000 1.133 97 L CA 1.158 55.935 54.840 -0.105 0.000 0.798 97 L CB -0.852 41.146 42.059 -0.102 0.000 0.922 97 L HN 0.857 nan 8.230 nan 0.000 0.445 98 T N -2.429 112.091 114.554 -0.056 0.000 3.035 98 T HA -0.125 4.225 4.350 0.000 0.000 0.268 98 T C 0.735 175.410 174.700 -0.042 0.000 1.109 98 T CA 0.482 62.556 62.100 -0.043 0.000 1.119 98 T CB -0.235 68.621 68.868 -0.021 0.000 0.900 98 T HN 0.607 nan 8.240 nan 0.000 0.503 99 E N 0.350 120.531 120.200 -0.031 0.000 3.386 99 E HA 0.369 4.719 4.350 0.000 0.000 0.236 99 E C 0.351 176.969 176.600 0.030 0.000 1.227 99 E CA -0.738 55.663 56.400 0.001 0.000 0.970 99 E CB -0.198 29.519 29.700 0.028 0.000 1.343 99 E HN 0.525 nan 8.360 nan 0.000 0.397 100 c N -1.207 117.371 118.600 -0.037 0.000 2.974 100 c HA 0.511 5.081 4.570 0.000 0.000 0.282 100 c C 0.628 174.698 174.090 -0.034 0.000 1.292 100 c CA -0.528 55.762 56.329 -0.065 0.000 1.710 100 c CB -1.476 40.908 42.510 -0.210 0.000 2.036 100 c HN 0.569 nan 8.230 nan 0.000 0.629 101 c N 1.845 120.429 118.600 -0.027 0.000 2.358 101 c HA 0.597 5.167 4.570 0.000 0.000 0.342 101 c C 0.339 174.638 174.090 0.348 0.000 1.234 101 c CA -0.538 55.724 56.329 -0.111 0.000 1.969 101 c CB 0.141 42.266 42.510 -0.641 0.000 2.346 101 c HN 0.541 nan 8.230 nan 0.000 0.525 102 I N 3.217 124.002 120.570 0.359 0.000 2.416 102 I HA 0.234 4.404 4.170 0.000 0.000 0.288 102 I C 0.280 176.636 176.117 0.398 0.000 1.051 102 I CA 0.426 61.912 61.300 0.310 0.000 1.375 102 I CB 0.406 38.369 38.000 -0.062 0.000 1.407 102 I HN 0.637 nan 8.210 nan 0.000 0.516 103 Q N 8.027 127.971 119.800 0.239 0.000 2.333 103 Q HA 0.588 4.928 4.340 0.000 0.000 0.267 103 Q C -0.846 175.110 176.000 -0.073 0.000 1.012 103 Q CA -0.919 54.897 55.803 0.021 0.000 0.824 103 Q CB 2.052 30.615 28.738 -0.292 0.000 1.290 103 Q HN 0.728 nan 8.270 nan 0.000 0.449 104 M N 1.746 121.282 119.600 -0.106 0.000 2.613 104 M HA 0.486 4.966 4.480 0.000 0.000 0.301 104 M C -0.349 175.962 176.300 0.018 0.000 1.205 104 M CA -0.153 55.143 55.300 -0.006 0.000 0.950 104 M CB 1.100 33.689 32.600 -0.018 0.000 1.585 104 M HN 0.863 nan 8.290 nan 0.000 0.490 105 N N -0.949 117.805 118.700 0.089 0.000 2.747 105 N HA -0.121 4.619 4.740 0.000 0.000 0.249 105 N C -1.245 174.263 175.510 -0.004 0.000 1.107 105 N CA 0.000 53.067 53.050 0.028 0.000 0.707 105 N CB -1.000 37.480 38.487 -0.012 0.000 1.054 105 N HN 0.439 nan 8.380 nan 0.000 0.555 106 V N 0.501 120.428 119.914 0.021 0.000 2.509 106 V HA 0.695 4.815 4.120 0.000 0.000 0.284 106 V C 1.304 177.412 176.094 0.024 0.000 1.047 106 V CA 0.487 62.788 62.300 0.001 0.000 0.952 106 V CB 1.053 32.888 31.823 0.020 0.000 0.988 106 V HN 0.565 nan 8.190 nan 0.000 0.469 107 G N 3.737 112.545 108.800 0.013 0.000 2.796 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 107 G C 0.480 175.387 174.900 0.011 0.000 1.381 107 G CA 0.082 45.193 45.100 0.018 0.000 0.867 107 G HN 1.427 nan 8.290 nan 0.000 0.552 108 I N -2.082 118.494 120.570 0.010 0.000 2.614 108 I HA 0.201 4.371 4.170 0.000 0.000 0.258 108 I C 2.202 178.320 176.117 0.001 0.000 1.189 108 I CA 1.898 63.199 61.300 0.003 0.000 1.462 108 I CB -0.505 37.496 38.000 0.002 0.000 1.092 108 I HN 0.702 nan 8.210 nan 0.000 0.442 109 G N 0.735 109.539 108.800 0.007 0.000 2.712 109 G HA2 -0.027 3.933 3.960 0.000 0.000 0.212 109 G HA3 -0.027 3.933 3.960 0.000 0.000 0.212 109 G C 0.716 175.619 174.900 0.006 0.000 1.142 109 G CA -0.207 44.896 45.100 0.004 0.000 0.789 109 G HN 0.317 nan 8.290 nan 0.000 0.535 110 K N -0.504 119.905 120.400 0.015 0.000 3.148 110 K HA -0.167 4.153 4.320 0.000 0.000 0.267 110 K C 0.563 177.196 176.600 0.055 0.000 0.996 110 K CA 0.923 57.224 56.287 0.024 0.000 0.737 110 K CB -2.979 29.523 32.500 0.004 0.000 1.308 110 K HN 0.624 nan 8.250 nan 0.000 0.470 111 c N -2.767 115.881 118.600 0.079 0.000 2.711 111 c HA 0.735 5.305 4.570 0.000 0.000 0.410 111 c C 0.624 174.889 174.090 0.292 0.000 1.553 111 c CA -1.377 55.016 56.329 0.108 0.000 1.759 111 c CB 0.463 42.992 42.510 0.032 0.000 2.077 111 c HN 0.373 nan 8.230 nan 0.000 0.483 112 W N 1.994 123.280 121.300 -0.024 0.000 2.316 112 W HA 0.575 5.235 4.660 0.000 0.000 0.321 112 W C 0.280 176.941 176.519 0.236 0.000 1.203 112 W CA -0.256 57.086 57.345 -0.004 0.000 1.214 112 W CB -0.035 29.207 29.460 -0.364 0.000 1.169 112 W HN 0.680 nan 8.180 nan 0.000 0.561 113 N N 2.498 121.476 118.700 0.463 0.000 2.425 113 N HA 0.024 4.764 4.740 0.000 0.000 0.289 113 N C -1.599 174.133 175.510 0.370 0.000 1.074 113 N CA -0.407 52.870 53.050 0.380 0.000 0.905 113 N CB 1.520 40.127 38.487 0.201 0.000 1.586 113 N HN 0.424 nan 8.380 nan 0.000 0.490 114 D N 1.633 122.255 120.400 0.370 0.000 2.383 114 D HA 0.209 4.850 4.640 0.000 0.000 0.252 114 D C 0.208 176.654 176.300 0.243 0.000 1.166 114 D CA 0.151 54.368 54.000 0.362 0.000 0.879 114 D CB 1.090 42.144 40.800 0.423 0.000 1.164 114 D HN 0.412 nan 8.370 nan 0.000 0.462 115 T N -1.003 113.717 114.554 0.278 0.000 2.901 115 T HA 0.560 4.910 4.350 0.000 0.000 0.293 115 T C -3.014 171.782 174.700 0.160 0.000 1.084 115 T CA -2.439 59.775 62.100 0.189 0.000 1.008 115 T CB 1.573 70.541 68.868 0.167 0.000 1.170 115 T HN -0.011 nan 8.240 nan 0.000 0.509 116 P HA 0.132 nan 4.420 nan 0.000 0.260 116 P C 0.724 178.051 177.300 0.045 0.000 1.185 116 P CA -0.178 62.819 63.100 -0.170 0.000 0.763 116 P CB -0.097 31.301 31.700 -0.503 0.000 0.776 117 c N 1.912 120.509 118.600 -0.006 0.000 2.409 117 c HA -0.119 4.451 4.570 0.000 0.000 0.284 117 c C 2.350 176.504 174.090 0.106 0.000 1.354 117 c CA 1.740 58.016 56.329 -0.088 0.000 1.787 117 c CB -1.819 40.516 42.510 -0.292 0.000 1.900 117 c HN 0.616 nan 8.230 nan 0.000 0.520 118 T N -2.763 111.879 114.554 0.146 0.000 3.118 118 T HA -0.023 4.327 4.350 0.000 0.000 0.260 118 T C 0.454 175.450 174.700 0.492 0.000 1.139 118 T CA 0.472 62.711 62.100 0.232 0.000 1.085 118 T CB -0.484 68.472 68.868 0.147 0.000 0.934 118 T HN 0.526 nan 8.240 nan 0.000 0.518 119 H N 1.332 120.652 119.070 0.416 0.000 2.790 119 H HA 0.344 4.900 4.556 0.000 0.000 0.358 119 H C 0.296 175.799 175.328 0.292 0.000 1.103 119 H CA -1.345 54.875 56.048 0.286 0.000 1.426 119 H CB 0.185 30.104 29.762 0.261 0.000 1.424 119 H HN 0.120 nan 8.280 nan 0.000 0.599 120 L N 4.780 126.023 121.223 0.032 0.000 2.276 120 L HA 0.266 4.606 4.340 0.000 0.000 0.286 120 L C 0.359 176.967 176.870 -0.436 0.000 1.061 120 L CA 0.192 55.024 54.840 -0.014 0.000 0.807 120 L CB -0.013 42.026 42.059 -0.033 0.000 1.177 120 L HN 0.607 nan 8.230 nan 0.000 0.429 121 H N 0.645 119.778 119.070 0.106 0.000 3.008 121 H HA 0.379 4.935 4.556 0.000 0.000 0.354 121 H C -0.350 174.961 175.328 -0.028 0.000 1.252 121 H CA -0.591 55.372 56.048 -0.142 0.000 1.117 121 H CB 1.960 31.329 29.762 -0.655 0.000 1.857 121 H HN 0.445 nan 8.280 nan 0.000 0.547 122 S N 0.555 116.306 115.700 0.084 0.000 2.617 122 S HA 0.409 4.879 4.470 0.000 0.000 0.255 122 S C 0.274 174.890 174.600 0.028 0.000 1.318 122 S CA -0.205 57.972 58.200 -0.038 0.000 0.978 122 S CB 0.587 63.755 63.200 -0.055 0.000 0.961 122 S HN 0.706 nan 8.310 nan 0.000 0.582 123 S N -0.601 115.035 115.700 -0.106 0.000 2.615 123 S HA 0.644 5.114 4.470 0.000 0.000 0.269 123 S C -1.593 173.009 174.600 0.002 0.000 1.161 123 S CA -0.939 57.292 58.200 0.051 0.000 0.817 123 S CB 0.740 63.999 63.200 0.099 0.000 1.131 123 S HN 0.390 nan 8.310 nan 0.000 0.467 124 I N 1.144 121.775 120.570 0.103 0.000 2.406 124 I HA 0.463 4.633 4.170 0.000 0.000 0.290 124 I C -0.313 175.857 176.117 0.089 0.000 0.999 124 I CA -0.587 60.792 61.300 0.131 0.000 1.124 124 I CB 0.742 38.861 38.000 0.198 0.000 1.289 124 I HN 0.785 nan 8.210 nan 0.000 0.441 125 c N 4.683 123.308 118.600 0.041 0.000 2.399 125 c HA 0.968 5.538 4.570 0.000 0.000 0.348 125 c C 0.468 174.645 174.090 0.145 0.000 1.183 125 c CA -0.211 56.157 56.329 0.065 0.000 2.023 125 c CB 1.477 44.012 42.510 0.041 0.000 2.361 125 c HN 0.938 nan 8.230 nan 0.000 0.521 126 A N 2.108 125.011 122.820 0.139 0.000 2.604 126 A HA 0.901 5.221 4.320 0.000 0.000 0.295 126 A C -1.378 176.176 177.584 -0.050 0.000 1.067 126 A CA -0.665 51.332 52.037 -0.068 0.000 0.683 126 A CB 1.295 20.013 19.000 -0.470 0.000 1.281 126 A HN 0.965 nan 8.150 nan 0.000 0.407 127 K N 0.822 121.131 120.400 -0.152 0.000 2.568 127 K HA 0.689 5.009 4.320 0.000 0.000 0.273 127 K C -3.276 173.211 176.600 -0.189 0.000 0.951 127 K CA -1.780 54.407 56.287 -0.166 0.000 0.854 127 K CB 2.315 34.683 32.500 -0.219 0.000 1.424 127 K HN 0.385 nan 8.250 nan 0.000 0.427 128 P HA -0.022 nan 4.420 nan 0.000 0.269 128 P C -0.485 176.741 177.300 -0.124 0.000 1.209 128 P CA -0.534 62.494 63.100 -0.119 0.000 0.776 128 P CB 0.517 32.164 31.700 -0.088 0.000 0.876 129 L N 3.250 124.416 121.223 -0.095 0.000 2.416 129 L HA 0.164 4.504 4.340 0.000 0.000 0.272 129 L C 0.548 177.370 176.870 -0.081 0.000 1.161 129 L CA 0.604 55.395 54.840 -0.082 0.000 0.845 129 L CB -0.161 41.867 42.059 -0.052 0.000 1.119 129 L HN 0.244 nan 8.230 nan 0.000 0.464 130 K N 0.000 120.349 120.400 -0.086 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 130 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543