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 2iwe_1_J DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGGSAL 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 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 E N 0.024 120.202 120.200 -0.037 0.000 2.392 2 E HA 0.344 4.696 4.350 0.004 0.000 0.256 2 E C 0.660 177.236 176.600 -0.040 0.000 1.145 2 E CA 0.675 57.073 56.400 -0.005 0.000 0.929 2 E CB 0.611 30.324 29.700 0.022 0.000 0.998 2 E HN 1.307 nan 8.360 nan 0.000 0.442 3 c N 0.245 118.868 118.600 0.039 0.000 4.933 3 c HA -0.137 4.436 4.570 0.004 0.000 0.249 3 c C 0.528 174.234 174.090 -0.641 0.000 1.406 3 c CA 0.908 57.211 56.329 -0.044 0.000 1.505 3 c CB -2.976 39.495 42.510 -0.066 0.000 1.870 3 c HN 0.915 nan 8.230 nan 0.000 0.651 4 S N -1.695 113.614 115.700 -0.651 0.000 2.607 4 S HA 0.843 5.315 4.470 0.004 0.000 0.273 4 S C -1.187 173.074 174.600 -0.566 0.000 1.148 4 S CA -0.101 57.571 58.200 -0.880 0.000 0.833 4 S CB 2.442 65.338 63.200 -0.506 0.000 1.130 4 S HN 1.494 nan 8.310 nan 0.000 0.470 5 V N 0.889 120.490 119.914 -0.520 0.000 2.851 5 V HA 0.544 4.667 4.120 0.004 0.000 0.307 5 V C -2.059 173.873 176.094 -0.270 0.000 1.129 5 V CA -0.609 61.535 62.300 -0.259 0.000 0.932 5 V CB 2.165 33.934 31.823 -0.091 0.000 1.024 5 V HN 1.042 nan 8.190 nan 0.000 0.426 6 D N 5.336 125.628 120.400 -0.181 0.000 2.225 6 D HA 0.588 5.230 4.640 0.004 0.000 0.248 6 D C -0.436 175.785 176.300 -0.131 0.000 1.096 6 D CA 0.435 54.343 54.000 -0.153 0.000 0.863 6 D CB 1.966 42.705 40.800 -0.100 0.000 1.156 6 D HN 0.649 nan 8.370 nan 0.000 0.450 7 I N 0.936 121.424 120.570 -0.136 0.000 2.656 7 I HA 0.255 4.427 4.170 0.004 0.000 0.292 7 I C -1.479 174.656 176.117 0.029 0.000 1.144 7 I CA -0.549 60.699 61.300 -0.086 0.000 1.038 7 I CB 1.580 39.432 38.000 -0.247 0.000 1.244 7 I HN 0.143 nan 8.210 nan 0.000 0.420 8 Q N 4.694 124.561 119.800 0.113 0.000 2.365 8 Q HA 0.647 4.989 4.340 0.004 0.000 0.269 8 Q C -0.691 175.406 176.000 0.162 0.000 1.061 8 Q CA -0.958 54.916 55.803 0.118 0.000 0.816 8 Q CB 2.451 31.223 28.738 0.056 0.000 1.325 8 Q HN 0.810 nan 8.270 nan 0.000 0.446 9 G N 1.863 110.677 108.800 0.023 0.000 2.557 9 G HA2 0.443 4.406 3.960 0.004 0.000 0.310 9 G HA3 0.443 4.406 3.960 0.004 0.000 0.310 9 G C -0.777 173.913 174.900 -0.349 0.000 1.328 9 G CA -0.466 44.437 45.100 -0.328 0.000 0.945 9 G HN 0.620 nan 8.290 nan 0.000 0.494 10 N N 0.602 119.139 118.700 -0.273 0.000 2.671 10 N HA 0.273 5.016 4.740 0.004 0.000 0.303 10 N C 0.045 175.532 175.510 -0.038 0.000 1.277 10 N CA -1.073 51.871 53.050 -0.176 0.000 0.933 10 N CB 0.880 39.321 38.487 -0.078 0.000 1.190 10 N HN 0.138 nan 8.380 nan 0.000 0.600 11 D N -1.200 119.203 120.400 0.005 0.000 2.390 11 D HA -0.072 4.571 4.640 0.004 0.000 0.235 11 D C 0.424 176.739 176.300 0.026 0.000 1.040 11 D CA 0.906 54.936 54.000 0.049 0.000 0.923 11 D CB -0.023 40.809 40.800 0.054 0.000 0.886 11 D HN 0.541 nan 8.370 nan 0.000 0.532 12 Q N -0.819 118.984 119.800 0.004 0.000 2.217 12 Q HA 0.264 4.607 4.340 0.004 0.000 0.217 12 Q C 0.405 176.386 176.000 -0.031 0.000 0.844 12 Q CA -0.051 55.746 55.803 -0.011 0.000 0.957 12 Q CB 0.160 28.888 28.738 -0.017 0.000 1.127 12 Q HN 0.037 nan 8.270 nan 0.000 0.503 13 M N 0.423 120.001 119.600 -0.036 0.000 2.732 13 M HA -0.291 4.192 4.480 0.004 0.000 0.207 13 M C -1.142 175.008 176.300 -0.250 0.000 0.513 13 M CA 0.836 56.065 55.300 -0.118 0.000 0.652 13 M CB -1.443 31.130 32.600 -0.045 0.000 2.410 13 M HN 0.222 nan 8.290 nan 0.000 0.660 14 Q N -0.142 119.495 119.800 -0.272 0.000 2.325 14 Q HA 0.581 4.924 4.340 0.004 0.000 0.270 14 Q C -0.703 175.170 176.000 -0.212 0.000 1.020 14 Q CA -0.602 55.090 55.803 -0.185 0.000 0.785 14 Q CB 1.534 30.235 28.738 -0.062 0.000 1.259 14 Q HN 0.130 nan 8.270 nan 0.000 0.452 15 F N 2.253 122.191 119.950 -0.021 0.000 2.418 15 F HA 0.024 4.555 4.527 0.007 0.000 0.341 15 F C 1.613 177.452 175.800 0.065 0.000 1.120 15 F CA -0.469 57.564 58.000 0.056 0.000 1.232 15 F CB 0.536 39.688 39.000 0.253 0.000 1.175 15 F HN 0.588 nan 8.300 nan 0.000 0.569 16 N N -0.447 118.416 118.700 0.272 0.000 2.521 16 N HA -0.066 4.677 4.740 0.004 0.000 0.188 16 N C 0.178 175.783 175.510 0.158 0.000 1.146 16 N CA 0.494 53.637 53.050 0.155 0.000 0.893 16 N CB -0.073 38.471 38.487 0.095 0.000 0.975 16 N HN 0.541 nan 8.380 nan 0.000 0.451 17 T N -0.452 114.239 114.554 0.228 0.000 2.894 17 T HA 0.419 4.772 4.350 0.004 0.000 0.309 17 T C -0.991 173.940 174.700 0.386 0.000 1.208 17 T CA -0.750 61.483 62.100 0.222 0.000 1.016 17 T CB 1.106 70.057 68.868 0.139 0.000 1.192 17 T HN 0.240 nan 8.240 nan 0.000 0.491 18 N N 1.352 120.256 118.700 0.340 0.000 2.184 18 N HA 0.417 5.160 4.740 0.004 0.000 0.234 18 N C -0.551 175.143 175.510 0.307 0.000 1.282 18 N CA -0.154 53.107 53.050 0.352 0.000 0.877 18 N CB 1.025 39.607 38.487 0.159 0.000 1.184 18 N HN 0.686 nan 8.380 nan 0.000 0.510 19 A N 0.782 123.803 122.820 0.336 0.000 2.411 19 A HA 0.671 4.994 4.320 0.004 0.000 0.285 19 A C -1.107 176.635 177.584 0.262 0.000 1.129 19 A CA -0.601 51.602 52.037 0.276 0.000 0.736 19 A CB 0.669 19.761 19.000 0.153 0.000 1.186 19 A HN 0.217 nan 8.150 nan 0.000 0.445 20 I N 1.835 122.588 120.570 0.304 0.000 2.412 20 I HA 0.431 4.603 4.170 0.004 0.000 0.296 20 I C -0.136 176.037 176.117 0.094 0.000 0.987 20 I CA -0.332 61.062 61.300 0.157 0.000 1.180 20 I CB 2.365 40.429 38.000 0.107 0.000 1.340 20 I HN 0.528 nan 8.210 nan 0.000 0.455 21 T N 5.398 119.972 114.554 0.034 0.000 2.786 21 T HA 0.378 4.730 4.350 0.004 0.000 0.283 21 T C -0.275 174.352 174.700 -0.120 0.000 0.992 21 T CA -0.404 61.690 62.100 -0.011 0.000 0.954 21 T CB 1.637 70.520 68.868 0.024 0.000 0.934 21 T HN 0.148 nan 8.240 nan 0.000 0.440 22 V N 3.847 123.626 119.914 -0.226 0.000 2.432 22 V HA 0.210 4.333 4.120 0.004 0.000 0.275 22 V C 0.498 176.513 176.094 -0.131 0.000 1.043 22 V CA -0.781 61.288 62.300 -0.385 0.000 0.925 22 V CB 1.414 32.910 31.823 -0.544 0.000 0.985 22 V HN 0.816 nan 8.190 nan 0.000 0.466 23 D N 3.998 124.370 120.400 -0.047 0.000 2.401 23 D HA 0.016 4.659 4.640 0.004 0.000 0.254 23 D C 1.157 177.453 176.300 -0.007 0.000 1.192 23 D CA 0.148 54.148 54.000 0.001 0.000 0.885 23 D CB 0.929 41.751 40.800 0.037 0.000 1.147 23 D HN 0.563 nan 8.370 nan 0.000 0.478 24 K N 1.709 122.108 120.400 -0.002 0.000 2.242 24 K HA -0.211 4.112 4.320 0.004 0.000 0.206 24 K C 1.346 177.949 176.600 0.005 0.000 1.045 24 K CA 1.566 57.856 56.287 0.004 0.000 0.930 24 K CB 0.101 32.608 32.500 0.011 0.000 0.726 24 K HN 0.362 nan 8.250 nan 0.000 0.462 25 S N -1.090 114.614 115.700 0.007 0.000 2.568 25 S HA 0.147 4.620 4.470 0.004 0.000 0.232 25 S C 0.238 174.840 174.600 0.004 0.000 0.975 25 S CA -0.866 57.338 58.200 0.006 0.000 0.949 25 S CB -0.334 62.869 63.200 0.006 0.000 0.829 25 S HN 0.173 nan 8.310 nan 0.000 0.479 26 c N 2.491 121.096 118.600 0.009 0.000 2.527 26 c HA 0.394 4.966 4.570 0.004 0.000 0.396 26 c C 1.834 175.916 174.090 -0.012 0.000 1.289 26 c CA -0.511 55.822 56.329 0.007 0.000 2.047 26 c CB 0.701 43.241 42.510 0.050 0.000 2.568 26 c HN 0.690 nan 8.230 nan 0.000 0.573 27 K N 1.207 121.593 120.400 -0.024 0.000 2.076 27 K HA -0.009 4.313 4.320 0.004 0.000 0.204 27 K C 0.510 177.078 176.600 -0.054 0.000 1.051 27 K CA 1.299 57.569 56.287 -0.029 0.000 0.949 27 K CB 0.171 32.655 32.500 -0.027 0.000 0.726 27 K HN 0.743 nan 8.250 nan 0.000 0.443 28 Q N -0.838 118.912 119.800 -0.083 0.000 2.451 28 Q HA 0.311 4.653 4.340 0.004 0.000 0.281 28 Q C -1.734 174.151 176.000 -0.191 0.000 1.099 28 Q CA -0.835 54.873 55.803 -0.160 0.000 0.806 28 Q CB 2.126 30.777 28.738 -0.144 0.000 1.419 28 Q HN 0.017 nan 8.270 nan 0.000 0.427 29 F N 0.194 119.764 119.950 -0.633 0.000 2.551 29 F HA 0.517 5.047 4.527 0.004 0.000 0.316 29 F C -0.883 174.576 175.800 -0.568 0.000 1.089 29 F CA -0.234 57.385 58.000 -0.635 0.000 0.915 29 F CB 2.205 40.736 39.000 -0.781 0.000 1.186 29 F HN 0.310 nan 8.300 nan 0.000 0.456 30 T N 4.875 118.835 114.554 -0.990 0.000 2.812 30 T HA 0.539 4.891 4.350 0.004 0.000 0.282 30 T C -1.219 173.059 174.700 -0.703 0.000 0.990 30 T CA -0.531 61.197 62.100 -0.620 0.000 0.960 30 T CB 1.491 70.091 68.868 -0.446 0.000 0.948 30 T HN 0.320 nan 8.240 nan 0.000 0.438 31 V N 4.842 124.475 119.914 -0.468 0.000 2.370 31 V HA 0.415 4.538 4.120 0.004 0.000 0.283 31 V C -0.293 175.551 176.094 -0.417 0.000 1.023 31 V CA -1.028 60.922 62.300 -0.584 0.000 0.857 31 V CB 1.342 32.540 31.823 -1.041 0.000 0.985 31 V HN 0.759 nan 8.190 nan 0.000 0.443 32 N N 4.745 123.230 118.700 -0.358 0.000 2.546 32 N HA 0.404 5.147 4.740 0.004 0.000 0.238 32 N C -0.842 174.562 175.510 -0.178 0.000 0.984 32 N CA -0.368 52.548 53.050 -0.224 0.000 0.935 32 N CB 1.935 40.311 38.487 -0.184 0.000 1.122 32 N HN 0.531 nan 8.380 nan 0.000 0.510 33 L N 2.133 123.288 121.223 -0.112 0.000 2.295 33 L HA 0.560 4.903 4.340 0.004 0.000 0.285 33 L C 0.006 176.906 176.870 0.051 0.000 1.035 33 L CA -0.151 54.679 54.840 -0.017 0.000 0.806 33 L CB 1.019 43.116 42.059 0.063 0.000 1.214 33 L HN 0.518 nan 8.230 nan 0.000 0.426 34 S N 2.808 118.558 115.700 0.083 0.000 2.661 34 S HA 0.565 5.038 4.470 0.004 0.000 0.285 34 S C -1.035 173.670 174.600 0.176 0.000 1.138 34 S CA -0.740 57.527 58.200 0.112 0.000 0.855 34 S CB 1.543 64.781 63.200 0.063 0.000 1.136 34 S HN 0.750 nan 8.310 nan 0.000 0.484 35 H N 1.556 120.674 119.070 0.080 0.000 2.953 35 H HA 0.490 5.048 4.556 0.003 0.000 0.290 35 H C -2.978 172.383 175.328 0.055 0.000 1.113 35 H CA -1.650 54.455 56.048 0.094 0.000 1.454 35 H CB 1.310 31.119 29.762 0.078 0.000 1.525 35 H HN 0.416 nan 8.280 nan 0.000 0.505 36 P HA 0.242 nan 4.420 nan 0.000 0.312 36 P C 0.252 177.680 177.300 0.214 0.000 1.307 36 P CA 0.456 63.637 63.100 0.135 0.000 0.738 36 P CB 0.313 32.048 31.700 0.058 0.000 1.422 37 G N -0.538 108.337 108.800 0.124 0.000 2.915 37 G HA2 -0.221 3.742 3.960 0.004 0.000 0.337 37 G HA3 -0.221 3.742 3.960 0.004 0.000 0.337 37 G C 0.133 175.111 174.900 0.129 0.000 1.477 37 G CA -0.031 45.142 45.100 0.122 0.000 0.916 37 G HN 0.575 nan 8.290 nan 0.000 0.550 38 N N -0.818 117.930 118.700 0.080 0.000 2.171 38 N HA 0.125 4.868 4.740 0.004 0.000 0.212 38 N C 0.753 176.256 175.510 -0.012 0.000 1.184 38 N CA 0.024 53.089 53.050 0.026 0.000 0.888 38 N CB 0.548 39.046 38.487 0.018 0.000 1.038 38 N HN 0.490 nan 8.380 nan 0.000 0.517 39 L N 3.064 124.284 121.223 -0.004 0.000 2.371 39 L HA 0.348 4.690 4.340 0.004 0.000 0.272 39 L C -1.890 174.890 176.870 -0.150 0.000 1.124 39 L CA -1.520 53.289 54.840 -0.052 0.000 0.816 39 L CB 0.747 42.789 42.059 -0.028 0.000 1.129 39 L HN -0.173 nan 8.230 nan 0.000 0.448 40 P HA 0.022 nan 4.420 nan 0.000 0.273 40 P C 0.078 177.278 177.300 -0.167 0.000 1.250 40 P CA -0.501 62.519 63.100 -0.133 0.000 0.793 40 P CB 0.972 32.637 31.700 -0.058 0.000 1.011 41 K N 1.310 121.631 120.400 -0.132 0.000 2.074 41 K HA -0.183 4.140 4.320 0.004 0.000 0.209 41 K C 1.512 178.135 176.600 0.039 0.000 1.048 41 K CA 1.886 58.122 56.287 -0.086 0.000 0.926 41 K CB -0.373 32.126 32.500 -0.002 0.000 0.713 41 K HN 0.500 nan 8.250 nan 0.000 0.444 42 N N 0.072 118.834 118.700 0.103 0.000 2.521 42 N HA -0.077 4.666 4.740 0.004 0.000 0.188 42 N C 1.290 176.982 175.510 0.304 0.000 1.146 42 N CA 0.624 53.824 53.050 0.250 0.000 0.893 42 N CB 0.384 38.961 38.487 0.150 0.000 0.975 42 N HN 0.056 nan 8.380 nan 0.000 0.451 43 V N -0.258 119.719 119.914 0.106 0.000 2.911 43 V HA 0.219 4.341 4.120 0.004 0.000 0.237 43 V C 0.899 176.882 176.094 -0.186 0.000 1.156 43 V CA 0.562 62.902 62.300 0.067 0.000 1.180 43 V CB 0.020 31.850 31.823 0.012 0.000 0.932 43 V HN 0.222 nan 8.190 nan 0.000 0.483 44 M N 1.350 120.695 119.600 -0.424 0.000 3.114 44 M HA 0.545 5.028 4.480 0.004 0.000 0.386 44 M C 0.377 176.114 176.300 -0.939 0.000 1.417 44 M CA -0.581 54.351 55.300 -0.613 0.000 0.785 44 M CB 0.097 32.544 32.600 -0.255 0.000 1.413 44 M HN 0.178 nan 8.290 nan 0.000 0.498 45 G N 0.874 108.884 108.800 -1.317 0.000 2.432 45 G HA2 0.320 4.283 3.960 0.004 0.000 0.239 45 G HA3 0.320 4.283 3.960 0.004 0.000 0.239 45 G C -0.865 173.713 174.900 -0.537 0.000 1.291 45 G CA -0.011 44.649 45.100 -0.732 0.000 0.863 45 G HN 0.625 nan 8.290 nan 0.000 0.560 46 H N 1.013 120.120 119.070 0.063 0.000 2.667 46 H HA 0.329 4.887 4.556 0.004 0.000 0.353 46 H C -0.211 175.273 175.328 0.261 0.000 1.072 46 H CA -0.951 55.178 56.048 0.136 0.000 1.214 46 H CB 2.042 31.851 29.762 0.078 0.000 1.600 46 H HN 0.683 nan 8.280 nan 0.000 0.527 47 N N 0.831 119.799 118.700 0.447 0.000 2.453 47 N HA 0.212 4.955 4.740 0.004 0.000 0.290 47 N C -1.222 174.596 175.510 0.514 0.000 1.250 47 N CA -0.951 52.352 53.050 0.422 0.000 0.815 47 N CB 1.700 40.393 38.487 0.344 0.000 1.381 47 N HN 0.578 nan 8.380 nan 0.000 0.510 48 W N 1.056 122.487 121.300 0.220 0.000 2.417 48 W HA 0.661 5.323 4.660 0.004 0.000 0.315 48 W C -1.695 174.818 176.519 -0.010 0.000 1.045 48 W CA -0.529 56.877 57.345 0.102 0.000 1.221 48 W CB 0.939 30.380 29.460 -0.031 0.000 1.309 48 W HN 0.309 nan 8.180 nan 0.000 0.453 49 V N 7.887 127.430 119.914 -0.618 0.000 2.638 49 V HA 0.460 4.582 4.120 0.004 0.000 0.306 49 V C -1.038 174.316 176.094 -1.233 0.000 1.052 49 V CA -1.047 60.807 62.300 -0.742 0.000 0.885 49 V CB 1.425 32.846 31.823 -0.670 0.000 0.999 49 V HN 0.422 nan 8.190 nan 0.000 0.424 50 L N 4.867 125.588 121.223 -0.837 0.000 2.333 50 L HA 0.927 5.270 4.340 0.004 0.000 0.280 50 L C 0.033 176.752 176.870 -0.251 0.000 1.004 50 L CA 0.566 55.021 54.840 -0.643 0.000 0.820 50 L CB 1.806 43.474 42.059 -0.651 0.000 1.247 50 L HN 0.949 nan 8.230 nan 0.000 0.416 51 S N 1.165 116.867 115.700 0.003 0.000 2.705 51 S HA 0.690 5.162 4.470 0.004 0.000 0.280 51 S C -0.367 174.409 174.600 0.293 0.000 1.174 51 S CA -0.181 58.113 58.200 0.158 0.000 0.823 51 S CB 0.965 64.294 63.200 0.215 0.000 1.162 51 S HN 0.856 nan 8.310 nan 0.000 0.487 52 T N -0.762 113.947 114.554 0.260 0.000 2.855 52 T HA 0.520 4.873 4.350 0.004 0.000 0.314 52 T C 1.684 176.409 174.700 0.041 0.000 1.077 52 T CA -0.147 62.021 62.100 0.113 0.000 1.095 52 T CB 0.260 69.135 68.868 0.012 0.000 0.987 52 T HN 1.352 nan 8.240 nan 0.000 0.546 53 A N 2.124 124.913 122.820 -0.050 0.000 1.908 53 A HA 0.085 4.408 4.320 0.004 0.000 0.218 53 A C 2.698 180.240 177.584 -0.070 0.000 1.181 53 A CA 2.034 54.033 52.037 -0.063 0.000 0.627 53 A CB -1.585 17.362 19.000 -0.089 0.000 0.818 53 A HN 1.295 nan 8.150 nan 0.000 0.445 54 A N -0.039 122.743 122.820 -0.063 0.000 1.892 54 A HA -0.248 4.075 4.320 0.004 0.000 0.218 54 A C 1.817 179.375 177.584 -0.044 0.000 1.188 54 A CA 2.072 54.077 52.037 -0.053 0.000 0.631 54 A CB -0.636 18.337 19.000 -0.044 0.000 0.822 54 A HN 0.485 nan 8.150 nan 0.000 0.447 55 D N -1.051 119.339 120.400 -0.017 0.000 2.183 55 D HA -0.107 4.536 4.640 0.004 0.000 0.203 55 D C 1.851 178.133 176.300 -0.030 0.000 0.969 55 D CA 1.122 55.122 54.000 -0.001 0.000 0.842 55 D CB -0.385 40.441 40.800 0.043 0.000 0.957 55 D HN 0.534 nan 8.370 nan 0.000 0.484 56 M N 0.719 120.275 119.600 -0.073 0.000 2.190 56 M HA -0.402 4.081 4.480 0.004 0.000 0.252 56 M C 2.127 178.226 176.300 -0.335 0.000 1.076 56 M CA 1.920 57.033 55.300 -0.311 0.000 1.079 56 M CB -0.001 32.282 32.600 -0.529 0.000 1.303 56 M HN -0.115 nan 8.290 nan 0.000 0.412 57 Q N -0.028 119.638 119.800 -0.223 0.000 2.030 57 Q HA -0.099 4.244 4.340 0.004 0.000 0.204 57 Q C 1.936 177.872 176.000 -0.107 0.000 0.986 57 Q CA 2.637 58.337 55.803 -0.172 0.000 0.843 57 Q CB -1.155 27.510 28.738 -0.122 0.000 0.904 57 Q HN 0.676 nan 8.270 nan 0.000 0.420 58 G N -0.635 108.126 108.800 -0.065 0.000 2.408 58 G HA2 -0.165 3.798 3.960 0.004 0.000 0.217 58 G HA3 -0.165 3.798 3.960 0.004 0.000 0.217 58 G C 1.469 176.367 174.900 -0.004 0.000 1.150 58 G CA 0.985 46.067 45.100 -0.029 0.000 0.776 58 G HN 0.308 nan 8.290 nan 0.000 0.542 59 V N 0.483 120.406 119.914 0.015 0.000 2.343 59 V HA -0.167 3.956 4.120 0.004 0.000 0.247 59 V C 2.965 179.116 176.094 0.095 0.000 1.051 59 V CA 1.423 63.772 62.300 0.080 0.000 1.036 59 V CB -0.473 31.463 31.823 0.188 0.000 0.654 59 V HN 0.237 nan 8.190 nan 0.000 0.451 60 V N 0.052 119.989 119.914 0.039 0.000 2.343 60 V HA -0.257 3.866 4.120 0.004 0.000 0.247 60 V C 2.591 178.695 176.094 0.016 0.000 1.051 60 V CA 2.688 65.009 62.300 0.034 0.000 1.036 60 V CB -0.793 30.972 31.823 -0.095 0.000 0.654 60 V HN 0.645 nan 8.190 nan 0.000 0.451 61 T N -0.614 113.933 114.554 -0.011 0.000 2.737 61 T HA -0.171 4.182 4.350 0.004 0.000 0.265 61 T C 1.645 176.353 174.700 0.012 0.000 1.038 61 T CA 1.581 63.675 62.100 -0.010 0.000 1.144 61 T CB -0.353 68.502 68.868 -0.022 0.000 0.866 61 T HN 0.450 nan 8.240 nan 0.000 0.434 62 D N 0.870 121.282 120.400 0.019 0.000 2.178 62 D HA -0.000 4.642 4.640 0.004 0.000 0.202 62 D C 2.332 178.661 176.300 0.048 0.000 0.974 62 D CA 0.978 54.994 54.000 0.026 0.000 0.841 62 D CB -0.594 40.218 40.800 0.020 0.000 0.953 62 D HN 0.479 nan 8.370 nan 0.000 0.478 63 G N 0.829 109.671 108.800 0.070 0.000 2.404 63 G HA2 -0.220 3.742 3.960 0.004 0.000 0.215 63 G HA3 -0.220 3.742 3.960 0.004 0.000 0.215 63 G C 1.665 176.678 174.900 0.188 0.000 1.174 63 G CA 0.387 45.556 45.100 0.115 0.000 0.780 63 G HN 0.189 nan 8.290 nan 0.000 0.537 64 M N 0.935 120.614 119.600 0.131 0.000 2.213 64 M HA 0.029 4.511 4.480 0.004 0.000 0.263 64 M C 2.708 179.108 176.300 0.166 0.000 1.062 64 M CA 1.196 56.572 55.300 0.126 0.000 1.105 64 M CB -0.106 32.460 32.600 -0.056 0.000 1.385 64 M HN 0.287 nan 8.290 nan 0.000 0.417 65 A N -1.035 121.838 122.820 0.088 0.000 2.252 65 A HA 0.060 4.382 4.320 0.004 0.000 0.207 65 A C 2.039 179.649 177.584 0.044 0.000 1.194 65 A CA 0.858 52.928 52.037 0.055 0.000 0.809 65 A CB -0.364 18.652 19.000 0.026 0.000 0.814 65 A HN 0.362 nan 8.150 nan 0.000 0.482 66 S N -1.207 114.529 115.700 0.060 0.000 2.492 66 S HA 0.444 4.916 4.470 0.004 0.000 0.218 66 S C 1.028 175.567 174.600 -0.102 0.000 1.016 66 S CA 0.720 58.915 58.200 -0.010 0.000 0.916 66 S CB 0.087 63.283 63.200 -0.006 0.000 0.791 66 S HN 1.621 nan 8.310 nan 0.000 0.513 67 G N 1.119 109.817 108.800 -0.169 0.000 2.746 67 G HA2 -0.150 3.812 3.960 0.004 0.000 0.685 67 G HA3 -0.150 3.812 3.960 0.004 0.000 0.685 67 G C 0.074 174.394 174.900 -0.968 0.000 1.350 67 G CA -0.255 44.591 45.100 -0.424 0.000 0.837 67 G HN 0.288 nan 8.290 nan 0.000 0.564 68 L N 0.091 120.772 121.223 -0.904 0.000 2.131 68 L HA 0.099 4.441 4.340 0.004 0.000 0.210 68 L C 2.272 178.938 176.870 -0.340 0.000 1.092 68 L CA 3.006 57.414 54.840 -0.720 0.000 0.759 68 L CB -0.709 41.188 42.059 -0.269 0.000 0.903 68 L HN 0.622 nan 8.230 nan 0.000 0.435 69 D N -0.271 119.986 120.400 -0.239 0.000 2.218 69 D HA -0.136 4.507 4.640 0.004 0.000 0.204 69 D C 1.314 177.546 176.300 -0.112 0.000 0.976 69 D CA 1.083 55.005 54.000 -0.129 0.000 0.853 69 D CB -0.071 40.672 40.800 -0.095 0.000 0.939 69 D HN 0.287 nan 8.370 nan 0.000 0.481 70 K N 0.708 121.009 120.400 -0.164 0.000 2.493 70 K HA 0.060 4.383 4.320 0.004 0.000 0.207 70 K C -0.345 176.208 176.600 -0.079 0.000 1.033 70 K CA -0.133 56.093 56.287 -0.102 0.000 1.161 70 K CB 0.679 33.123 32.500 -0.094 0.000 0.873 70 K HN -0.099 nan 8.250 nan 0.000 0.491 71 D N 0.409 120.759 120.400 -0.083 0.000 2.882 71 D HA -0.228 4.415 4.640 0.004 0.000 0.229 71 D C -0.719 175.652 176.300 0.120 0.000 1.167 71 D CA 0.757 54.777 54.000 0.034 0.000 0.759 71 D CB -1.570 39.295 40.800 0.109 0.000 1.088 71 D HN 0.334 nan 8.370 nan 0.000 0.425 72 Y N -3.071 117.245 120.300 0.026 0.000 3.589 72 Y HA -0.281 4.272 4.550 0.004 0.000 0.218 72 Y C 0.392 176.299 175.900 0.011 0.000 1.234 72 Y CA 0.550 58.654 58.100 0.006 0.000 1.576 72 Y CB -1.638 36.825 38.460 0.004 0.000 1.487 72 Y HN 0.283 nan 8.280 nan 0.000 0.616 73 L N -0.076 121.186 121.223 0.065 0.000 2.381 73 L HA 0.401 4.743 4.340 0.004 0.000 0.268 73 L C 0.327 177.187 176.870 -0.016 0.000 0.997 73 L CA -1.187 53.655 54.840 0.002 0.000 0.818 73 L CB 1.983 43.965 42.059 -0.128 0.000 1.310 73 L HN 0.017 nan 8.230 nan 0.000 0.416 74 K N 3.400 123.796 120.400 -0.007 0.000 2.416 74 K HA 0.198 4.521 4.320 0.004 0.000 0.283 74 K C -2.278 174.306 176.600 -0.027 0.000 1.037 74 K CA -1.301 54.980 56.287 -0.010 0.000 0.995 74 K CB 0.724 33.226 32.500 0.003 0.000 0.938 74 K HN 0.170 nan 8.250 nan 0.000 0.475 75 P HA -0.072 nan 4.420 nan 0.000 0.261 75 P C -1.171 176.126 177.300 -0.005 0.000 1.183 75 P CA 0.559 63.651 63.100 -0.013 0.000 0.761 75 P CB 0.295 31.991 31.700 -0.007 0.000 0.785 76 D N 0.164 120.565 120.400 0.001 0.000 2.723 76 D HA -0.178 4.465 4.640 0.004 0.000 0.236 76 D C -0.179 176.127 176.300 0.009 0.000 1.138 76 D CA 0.975 54.983 54.000 0.014 0.000 0.676 76 D CB -1.026 39.784 40.800 0.017 0.000 1.069 76 D HN 0.445 nan 8.370 nan 0.000 0.430 77 D N 0.590 120.988 120.400 -0.003 0.000 2.338 77 D HA 0.084 4.726 4.640 0.004 0.000 0.255 77 D C 1.199 177.508 176.300 0.016 0.000 1.237 77 D CA 0.163 54.166 54.000 0.004 0.000 0.883 77 D CB 0.660 41.457 40.800 -0.005 0.000 1.087 77 D HN 0.148 nan 8.370 nan 0.000 0.485 78 S N 3.318 119.032 115.700 0.022 0.000 2.607 78 S HA 0.012 4.485 4.470 0.004 0.000 0.224 78 S C 1.356 175.976 174.600 0.033 0.000 0.969 78 S CA 0.039 58.256 58.200 0.029 0.000 0.927 78 S CB 0.120 63.336 63.200 0.027 0.000 0.772 78 S HN 0.436 nan 8.310 nan 0.000 0.533 79 R N 0.404 120.925 120.500 0.035 0.000 2.280 79 R HA 0.241 4.584 4.340 0.004 0.000 0.195 79 R C -0.334 175.995 176.300 0.048 0.000 0.935 79 R CA 0.109 56.237 56.100 0.047 0.000 1.033 79 R CB 0.159 30.489 30.300 0.051 0.000 0.964 79 R HN 0.285 nan 8.270 nan 0.000 0.489 80 V N 2.316 122.249 119.914 0.031 0.000 2.356 80 V HA 0.052 4.175 4.120 0.004 0.000 0.258 80 V C 1.438 177.534 176.094 0.003 0.000 1.065 80 V CA 0.120 62.426 62.300 0.009 0.000 0.935 80 V CB 0.627 32.445 31.823 -0.008 0.000 1.061 80 V HN 0.223 nan 8.190 nan 0.000 0.484 81 I N 3.447 123.985 120.570 -0.053 0.000 2.202 81 I HA 0.017 4.190 4.170 0.004 0.000 0.242 81 I C 1.185 177.217 176.117 -0.142 0.000 1.091 81 I CA 1.565 62.800 61.300 -0.108 0.000 1.368 81 I CB 0.059 37.937 38.000 -0.203 0.000 1.058 81 I HN 0.702 nan 8.210 nan 0.000 0.410 82 A N -0.509 122.205 122.820 -0.176 0.000 2.604 82 A HA 0.684 5.007 4.320 0.004 0.000 0.295 82 A C -1.314 176.308 177.584 0.064 0.000 1.067 82 A CA -0.480 51.505 52.037 -0.086 0.000 0.683 82 A CB 0.969 19.786 19.000 -0.306 0.000 1.281 82 A HN 0.482 nan 8.150 nan 0.000 0.407 83 H N -1.509 117.599 119.070 0.064 0.000 3.046 83 H HA 0.795 5.354 4.556 0.004 0.000 0.361 83 H C -0.223 175.211 175.328 0.178 0.000 1.235 83 H CA -0.129 55.985 56.048 0.110 0.000 1.146 83 H CB 1.090 30.868 29.762 0.026 0.000 1.859 83 H HN 0.862 nan 8.280 nan 0.000 0.548 84 T N -0.693 114.010 114.554 0.248 0.000 2.884 84 T HA 0.420 4.773 4.350 0.004 0.000 0.277 84 T C 0.118 174.963 174.700 0.241 0.000 0.976 84 T CA -1.270 60.925 62.100 0.158 0.000 0.956 84 T CB 0.948 69.938 68.868 0.204 0.000 1.113 84 T HN 0.522 nan 8.240 nan 0.000 0.554 85 K N 0.091 120.593 120.400 0.170 0.000 2.180 85 K HA 0.305 4.628 4.320 0.004 0.000 0.251 85 K C -0.218 176.515 176.600 0.221 0.000 1.014 85 K CA -0.607 55.792 56.287 0.188 0.000 0.913 85 K CB 0.464 33.037 32.500 0.120 0.000 1.008 85 K HN 0.568 nan 8.250 nan 0.000 0.490 86 L N 2.966 124.317 121.223 0.213 0.000 2.290 86 L HA 0.306 4.649 4.340 0.004 0.000 0.284 86 L C -0.214 176.758 176.870 0.170 0.000 1.078 86 L CA 0.059 55.039 54.840 0.234 0.000 0.815 86 L CB 0.094 42.316 42.059 0.271 0.000 1.162 86 L HN 0.485 nan 8.230 nan 0.000 0.435 87 I N 1.886 122.556 120.570 0.167 0.000 2.693 87 I HA 0.913 5.085 4.170 0.004 0.000 0.303 87 I C 0.333 176.433 176.117 -0.028 0.000 1.025 87 I CA -0.655 60.699 61.300 0.090 0.000 1.086 87 I CB 1.821 39.896 38.000 0.125 0.000 1.268 87 I HN 0.607 nan 8.210 nan 0.000 0.440 88 G N 1.902 110.607 108.800 -0.159 0.000 2.671 88 G HA2 0.438 4.400 3.960 0.004 0.000 0.275 88 G HA3 0.438 4.400 3.960 0.004 0.000 0.275 88 G C -0.440 174.032 174.900 -0.713 0.000 1.368 88 G CA -0.486 44.356 45.100 -0.431 0.000 1.044 88 G HN 0.903 nan 8.290 nan 0.000 0.543 89 S N -1.323 113.929 115.700 -0.746 0.000 2.549 89 S HA 0.410 4.883 4.470 0.004 0.000 0.286 89 S C 1.478 175.981 174.600 -0.161 0.000 1.314 89 S CA 0.981 58.897 58.200 -0.472 0.000 1.062 89 S CB 0.450 63.527 63.200 -0.206 0.000 0.865 89 S HN 2.485 nan 8.310 nan 0.000 0.498 90 G N 2.750 111.538 108.800 -0.020 0.000 2.234 90 G HA2 -0.223 3.739 3.960 0.004 0.000 0.260 90 G HA3 -0.223 3.739 3.960 0.004 0.000 0.260 90 G C 0.003 174.911 174.900 0.013 0.000 0.987 90 G CA 0.422 45.527 45.100 0.009 0.000 0.625 90 G HN 0.822 nan 8.290 nan 0.000 0.532 91 E N -0.070 120.132 120.200 0.003 0.000 2.385 91 E HA 0.615 4.968 4.350 0.004 0.000 0.254 91 E C 0.049 176.685 176.600 0.060 0.000 1.228 91 E CA -0.172 56.241 56.400 0.021 0.000 0.956 91 E CB 0.931 30.634 29.700 0.005 0.000 1.116 91 E HN 0.295 nan 8.360 nan 0.000 0.507 92 K N 0.988 121.418 120.400 0.051 0.000 2.587 92 K HA 0.285 4.608 4.320 0.004 0.000 0.256 92 K C -2.435 174.186 176.600 0.035 0.000 0.974 92 K CA -0.260 56.055 56.287 0.046 0.000 0.855 92 K CB 1.664 34.178 32.500 0.024 0.000 1.292 92 K HN 0.429 nan 8.250 nan 0.000 0.444 93 D N 1.622 122.044 120.400 0.037 0.000 2.857 93 D HA 0.567 5.209 4.640 0.004 0.000 0.227 93 D C -1.320 174.973 176.300 -0.011 0.000 1.192 93 D CA -0.324 53.690 54.000 0.023 0.000 0.857 93 D CB 2.065 42.898 40.800 0.056 0.000 1.645 93 D HN 0.462 nan 8.370 nan 0.000 0.482 94 S N 0.826 116.504 115.700 -0.036 0.000 2.607 94 S HA 0.783 5.256 4.470 0.004 0.000 0.303 94 S C -1.399 173.163 174.600 -0.063 0.000 1.086 94 S CA -0.753 57.400 58.200 -0.079 0.000 0.995 94 S CB 1.934 65.075 63.200 -0.098 0.000 1.084 94 S HN 0.372 nan 8.310 nan 0.000 0.507 95 V N 2.223 122.090 119.914 -0.079 0.000 2.711 95 V HA 0.573 4.696 4.120 0.004 0.000 0.304 95 V C -0.950 175.160 176.094 0.026 0.000 1.097 95 V CA -0.168 62.125 62.300 -0.011 0.000 0.906 95 V CB 2.060 33.909 31.823 0.043 0.000 1.015 95 V HN 0.955 nan 8.190 nan 0.000 0.427 96 T N 7.550 122.124 114.554 0.033 0.000 2.895 96 T HA 0.835 5.187 4.350 0.004 0.000 0.283 96 T C -0.835 173.964 174.700 0.164 0.000 1.014 96 T CA -0.150 61.950 62.100 -0.001 0.000 1.037 96 T CB 1.191 70.011 68.868 -0.080 0.000 1.006 96 T HN 0.775 nan 8.240 nan 0.000 0.468 97 F N -1.095 118.871 119.950 0.026 0.000 2.668 97 F HA 0.546 5.076 4.527 0.005 0.000 0.309 97 F C -1.046 174.783 175.800 0.048 0.000 1.117 97 F CA -1.480 56.544 58.000 0.041 0.000 0.951 97 F CB 0.777 39.816 39.000 0.066 0.000 1.323 97 F HN 0.260 nan 8.300 nan 0.000 0.451 98 D N 2.058 122.550 120.400 0.154 0.000 2.417 98 D HA 0.114 4.756 4.640 0.004 0.000 0.250 98 D C 1.244 177.608 176.300 0.107 0.000 1.166 98 D CA 0.056 54.096 54.000 0.067 0.000 0.881 98 D CB 2.236 43.083 40.800 0.078 0.000 1.164 98 D HN 0.498 nan 8.370 nan 0.000 0.467 99 V N 2.639 122.550 119.914 -0.005 0.000 2.759 99 V HA -0.230 3.893 4.120 0.004 0.000 0.256 99 V C 2.406 178.532 176.094 0.053 0.000 1.080 99 V CA 1.881 64.193 62.300 0.019 0.000 1.101 99 V CB -0.537 31.267 31.823 -0.031 0.000 0.698 99 V HN 0.613 nan 8.190 nan 0.000 0.477 100 S N 0.225 115.955 115.700 0.050 0.000 2.442 100 S HA -0.198 4.274 4.470 0.004 0.000 0.236 100 S C 1.712 176.350 174.600 0.064 0.000 1.007 100 S CA 1.037 59.267 58.200 0.050 0.000 0.965 100 S CB -0.440 62.785 63.200 0.041 0.000 0.773 100 S HN 0.670 nan 8.310 nan 0.000 0.504 101 K N 0.559 121.010 120.400 0.086 0.000 2.486 101 K HA 0.238 4.561 4.320 0.004 0.000 0.194 101 K C 0.129 176.745 176.600 0.027 0.000 1.033 101 K CA 0.239 56.569 56.287 0.071 0.000 1.004 101 K CB -0.202 32.353 32.500 0.092 0.000 0.798 101 K HN 0.429 nan 8.250 nan 0.000 0.495 102 L N 0.989 122.225 121.223 0.021 0.000 2.334 102 L HA 0.341 4.684 4.340 0.004 0.000 0.275 102 L C -0.123 176.821 176.870 0.124 0.000 1.036 102 L CA -0.724 54.101 54.840 -0.024 0.000 0.807 102 L CB 1.411 43.420 42.059 -0.083 0.000 1.231 102 L HN -0.104 nan 8.230 nan 0.000 0.438 103 K N 1.682 122.250 120.400 0.279 0.000 2.324 103 K HA 0.277 4.600 4.320 0.004 0.000 0.253 103 K C -0.866 175.849 176.600 0.192 0.000 0.932 103 K CA -0.801 55.607 56.287 0.202 0.000 0.799 103 K CB 2.148 34.755 32.500 0.178 0.000 1.154 103 K HN 0.462 nan 8.250 nan 0.000 0.425 104 E N 0.645 120.911 120.200 0.110 0.000 2.452 104 E HA 0.096 4.449 4.350 0.004 0.000 0.261 104 E C 0.652 177.282 176.600 0.050 0.000 0.987 104 E CA 1.926 58.373 56.400 0.078 0.000 0.926 104 E CB 0.365 30.095 29.700 0.050 0.000 0.934 104 E HN 0.769 nan 8.360 nan 0.000 0.452 105 G N 3.090 111.910 108.800 0.033 0.000 2.143 105 G HA2 -0.332 3.631 3.960 0.004 0.000 0.249 105 G HA3 -0.332 3.631 3.960 0.004 0.000 0.249 105 G C 0.048 174.915 174.900 -0.055 0.000 0.981 105 G CA 0.445 45.542 45.100 -0.004 0.000 0.665 105 G HN 0.557 nan 8.290 nan 0.000 0.528 106 E N 0.140 120.281 120.200 -0.099 0.000 2.179 106 E HA 0.657 5.010 4.350 0.004 0.000 0.275 106 E C 0.171 176.511 176.600 -0.432 0.000 0.945 106 E CA -0.684 55.533 56.400 -0.304 0.000 0.792 106 E CB 0.702 30.133 29.700 -0.449 0.000 1.125 106 E HN 0.224 nan 8.360 nan 0.000 0.397 107 Q N 2.486 122.055 119.800 -0.384 0.000 2.293 107 Q HA 0.270 4.613 4.340 0.004 0.000 0.263 107 Q C -1.306 174.430 176.000 -0.440 0.000 1.002 107 Q CA 0.240 55.871 55.803 -0.286 0.000 0.910 107 Q CB 0.508 29.152 28.738 -0.157 0.000 1.185 107 Q HN 0.451 nan 8.270 nan 0.000 0.401 108 Y N 1.552 121.865 120.300 0.022 0.000 2.487 108 Y HA 0.576 5.128 4.550 0.004 0.000 0.337 108 Y C -0.087 175.835 175.900 0.037 0.000 1.076 108 Y CA -1.043 57.075 58.100 0.029 0.000 1.115 108 Y CB 1.256 39.735 38.460 0.031 0.000 1.235 108 Y HN 0.371 nan 8.280 nan 0.000 0.468 109 M N 3.972 123.700 119.600 0.213 0.000 2.321 109 M HA 0.351 4.834 4.480 0.004 0.000 0.315 109 M C -1.117 175.289 176.300 0.176 0.000 1.052 109 M CA -0.950 54.440 55.300 0.150 0.000 0.936 109 M CB 1.243 33.911 32.600 0.113 0.000 1.639 109 M HN 0.642 nan 8.290 nan 0.000 0.433 110 F N 2.438 122.353 119.950 -0.059 0.000 2.450 110 F HA 0.963 5.493 4.527 0.004 0.000 0.332 110 F C -1.127 174.586 175.800 -0.145 0.000 1.093 110 F CA -1.171 56.498 58.000 -0.552 0.000 1.003 110 F CB 1.081 39.484 39.000 -0.994 0.000 1.151 110 F HN 0.507 nan 8.300 nan 0.000 0.474 111 F N 0.960 120.838 119.950 -0.121 0.000 2.744 111 F HA 0.518 5.047 4.527 0.004 0.000 0.311 111 F C -1.451 174.524 175.800 0.292 0.000 1.144 111 F CA -1.970 56.115 58.000 0.141 0.000 0.938 111 F CB 0.206 39.206 39.000 0.001 0.000 1.292 111 F HN 0.862 nan 8.300 nan 0.000 0.444 112 C N 1.811 121.444 119.300 0.554 0.000 2.350 112 C HA 0.651 5.114 4.460 0.004 0.000 0.348 112 C C 1.421 176.642 174.990 0.384 0.000 1.260 112 C CA 0.659 59.922 59.018 0.409 0.000 1.966 112 C CB 0.516 28.432 27.740 0.292 0.000 2.380 112 C HN 1.099 nan 8.230 nan 0.000 0.535 113 T N 2.304 117.064 114.554 0.343 0.000 3.122 113 T HA 0.183 4.535 4.350 0.004 0.000 0.250 113 T C 0.214 174.990 174.700 0.127 0.000 1.067 113 T CA -0.226 62.041 62.100 0.279 0.000 0.966 113 T CB -0.386 68.648 68.868 0.277 0.000 1.002 113 T HN 0.637 nan 8.240 nan 0.000 0.542 114 F N 4.609 124.553 119.950 -0.009 0.000 2.563 114 F HA 0.309 4.837 4.527 0.001 0.000 0.363 114 F C -1.914 173.704 175.800 -0.303 0.000 1.123 114 F CA -2.370 55.469 58.000 -0.267 0.000 1.307 114 F CB 0.619 39.592 39.000 -0.045 0.000 1.115 114 F HN 0.007 nan 8.300 nan 0.000 0.592 115 P HA 0.131 nan 4.420 nan 0.000 0.265 115 P C -0.118 177.156 177.300 -0.043 0.000 1.222 115 P CA 0.027 62.904 63.100 -0.372 0.000 0.767 115 P CB 0.407 31.793 31.700 -0.524 0.000 0.801 116 G N 2.582 111.385 108.800 0.006 0.000 2.525 116 G HA2 0.501 4.463 3.960 0.004 0.000 0.287 116 G HA3 0.501 4.463 3.960 0.004 0.000 0.287 116 G C 0.649 175.579 174.900 0.050 0.000 1.350 116 G CA -0.197 44.944 45.100 0.068 0.000 1.039 116 G HN 0.487 nan 8.290 nan 0.000 0.513 117 G N -1.041 107.785 108.800 0.043 0.000 3.380 117 G HA2 0.290 4.253 3.960 0.004 0.000 0.188 117 G HA3 0.290 4.253 3.960 0.004 0.000 0.188 117 G C 1.669 176.575 174.900 0.010 0.000 1.892 117 G CA 0.990 46.105 45.100 0.026 0.000 0.912 117 G HN 0.536 nan 8.290 nan 0.000 0.609 118 S N 0.325 116.027 115.700 0.005 0.000 2.356 118 S HA 0.303 4.775 4.470 0.004 0.000 0.223 118 S C 0.974 175.568 174.600 -0.009 0.000 1.032 118 S CA 1.351 59.549 58.200 -0.003 0.000 1.005 118 S CB -0.255 62.943 63.200 -0.003 0.000 0.867 118 S HN 0.983 nan 8.310 nan 0.000 0.449 119 A N -0.399 122.415 122.820 -0.010 0.000 2.534 119 A HA 0.721 5.043 4.320 0.004 0.000 0.300 119 A C -1.852 175.724 177.584 -0.014 0.000 1.223 119 A CA -0.729 51.298 52.037 -0.018 0.000 0.666 119 A CB 0.297 19.284 19.000 -0.022 0.000 1.316 119 A HN 0.127 nan 8.150 nan 0.000 0.468 120 L N 0.554 121.764 121.223 -0.022 0.000 2.343 120 L HA 0.483 4.826 4.340 0.004 0.000 0.275 120 L C 0.408 177.285 176.870 0.011 0.000 1.056 120 L CA 0.158 54.994 54.840 -0.007 0.000 0.804 120 L CB 1.041 43.079 42.059 -0.035 0.000 1.203 120 L HN 0.684 nan 8.230 nan 0.000 0.440 121 M N 4.385 124.006 119.600 0.035 0.000 2.869 121 M HA 0.109 4.592 4.480 0.004 0.000 0.299 121 M C 0.010 176.451 176.300 0.234 0.000 1.508 121 M CA 0.199 55.522 55.300 0.038 0.000 1.551 121 M CB -0.674 31.799 32.600 -0.210 0.000 1.384 121 M HN 0.460 nan 8.290 nan 0.000 0.491 122 K N 1.202 121.666 120.400 0.107 0.000 2.168 122 K HA 0.949 5.271 4.320 0.004 0.000 0.239 122 K C -0.060 176.354 176.600 -0.311 0.000 0.999 122 K CA -0.914 55.349 56.287 -0.040 0.000 0.900 122 K CB 1.864 34.310 32.500 -0.091 0.000 1.111 122 K HN 0.463 nan 8.250 nan 0.000 0.452 123 G N -0.046 108.280 108.800 -0.790 0.000 2.559 123 G HA2 0.422 4.384 3.960 0.004 0.000 0.291 123 G HA3 0.422 4.384 3.960 0.004 0.000 0.291 123 G C -1.342 173.114 174.900 -0.740 0.000 1.424 123 G CA -0.794 43.639 45.100 -1.111 0.000 0.786 123 G HN 0.770 nan 8.290 nan 0.000 0.485 124 T N -1.798 112.628 114.554 -0.214 0.000 2.945 124 T HA 0.812 5.164 4.350 0.004 0.000 0.286 124 T C -0.520 174.368 174.700 0.314 0.000 1.025 124 T CA -0.784 61.347 62.100 0.051 0.000 1.039 124 T CB 2.090 70.991 68.868 0.055 0.000 1.068 124 T HN 0.949 nan 8.240 nan 0.000 0.497 125 L N 0.893 122.288 121.223 0.286 0.000 2.482 125 L HA 0.695 5.038 4.340 0.004 0.000 0.263 125 L C -1.327 175.695 176.870 0.255 0.000 0.957 125 L CA -0.316 54.698 54.840 0.290 0.000 0.836 125 L CB 2.368 44.630 42.059 0.338 0.000 1.324 125 L HN 1.027 nan 8.230 nan 0.000 0.406 126 T N 3.915 118.569 114.554 0.167 0.000 2.933 126 T HA 0.448 4.801 4.350 0.004 0.000 0.305 126 T C -0.654 174.099 174.700 0.089 0.000 1.092 126 T CA -0.613 61.578 62.100 0.152 0.000 1.008 126 T CB 1.889 70.813 68.868 0.094 0.000 1.102 126 T HN 0.408 nan 8.240 nan 0.000 0.469 127 L N 2.596 123.887 121.223 0.113 0.000 2.380 127 L HA 0.588 4.931 4.340 0.004 0.000 0.273 127 L C 0.208 177.102 176.870 0.040 0.000 1.138 127 L CA 0.067 54.941 54.840 0.058 0.000 0.832 127 L CB 0.994 43.103 42.059 0.084 0.000 1.124 127 L HN 0.701 nan 8.230 nan 0.000 0.454 128 K N 0.000 120.411 120.400 0.018 0.000 2.780 128 K HA 0.000 4.323 4.320 0.004 0.000 0.191 128 K CA 0.000 56.298 56.287 0.019 0.000 0.838 128 K CB 0.000 32.512 32.500 0.020 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543