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 5azu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.524 177.584 -0.099 0.000 1.274 1 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 2 E N -1.810 118.349 120.200 -0.068 0.000 4.665 2 E HA -0.299 4.052 4.350 0.000 0.000 0.181 2 E C 0.593 177.183 176.600 -0.017 0.000 1.307 2 E CA 2.911 59.291 56.400 -0.032 0.000 2.299 2 E CB -1.994 27.690 29.700 -0.026 0.000 1.862 2 E HN 1.300 nan 8.360 nan 0.000 0.373 3 c N 2.254 120.792 118.600 -0.104 0.000 2.336 3 c HA 0.726 5.296 4.570 0.000 0.000 0.332 3 c C -0.007 173.636 174.090 -0.745 0.000 1.375 3 c CA 0.109 56.343 56.329 -0.158 0.000 1.785 3 c CB -1.729 40.727 42.510 -0.090 0.000 2.407 3 c HN 0.479 nan 8.230 nan 0.000 0.562 4 S N -0.888 114.380 115.700 -0.720 0.000 2.570 4 S HA 0.801 5.271 4.470 0.000 0.000 0.270 4 S C -1.301 172.970 174.600 -0.548 0.000 1.149 4 S CA -0.659 57.019 58.200 -0.871 0.000 0.837 4 S CB 1.879 64.779 63.200 -0.499 0.000 1.124 4 S HN 0.150 nan 8.310 nan 0.000 0.465 5 V N 0.679 120.304 119.914 -0.483 0.000 2.932 5 V HA 0.567 4.687 4.120 0.000 0.000 0.307 5 V C -2.035 173.892 176.094 -0.280 0.000 1.147 5 V CA -0.619 61.530 62.300 -0.251 0.000 0.951 5 V CB 2.166 33.929 31.823 -0.100 0.000 1.031 5 V HN 1.054 nan 8.190 nan 0.000 0.426 6 D N 5.821 126.103 120.400 -0.198 0.000 2.217 6 D HA 0.601 5.241 4.640 0.000 0.000 0.243 6 D C -0.635 175.567 176.300 -0.162 0.000 1.054 6 D CA 0.136 54.030 54.000 -0.177 0.000 0.838 6 D CB 2.265 42.996 40.800 -0.116 0.000 1.162 6 D HN 0.459 nan 8.370 nan 0.000 0.472 7 I N 1.316 121.776 120.570 -0.183 0.000 2.608 7 I HA 0.236 4.406 4.170 0.000 0.000 0.295 7 I C -0.237 175.864 176.117 -0.027 0.000 1.049 7 I CA -0.729 60.479 61.300 -0.153 0.000 1.063 7 I CB 2.182 39.971 38.000 -0.353 0.000 1.248 7 I HN -0.004 nan 8.210 nan 0.000 0.424 8 Q N 2.854 122.693 119.800 0.065 0.000 2.365 8 Q HA 0.678 5.018 4.340 0.000 0.000 0.269 8 Q C -0.482 175.641 176.000 0.206 0.000 1.061 8 Q CA -0.837 55.035 55.803 0.115 0.000 0.816 8 Q CB 2.865 31.648 28.738 0.075 0.000 1.325 8 Q HN 0.830 nan 8.270 nan 0.000 0.446 9 G N 1.641 110.513 108.800 0.120 0.000 2.544 9 G HA2 0.482 4.442 3.960 0.000 0.000 0.313 9 G HA3 0.482 4.442 3.960 0.000 0.000 0.313 9 G C -0.843 173.905 174.900 -0.253 0.000 1.316 9 G CA -0.428 44.562 45.100 -0.183 0.000 0.944 9 G HN 0.634 nan 8.290 nan 0.000 0.489 10 N N 0.244 118.809 118.700 -0.225 0.000 2.879 10 N HA 0.321 5.061 4.740 0.000 0.000 0.329 10 N C 0.061 175.566 175.510 -0.008 0.000 1.337 10 N CA -0.939 52.052 53.050 -0.099 0.000 0.844 10 N CB 0.853 39.324 38.487 -0.027 0.000 1.236 10 N HN 0.140 nan 8.380 nan 0.000 0.601 11 D N -0.931 119.500 120.400 0.051 0.000 2.363 11 D HA -0.024 4.616 4.640 0.000 0.000 0.226 11 D C 0.444 176.737 176.300 -0.011 0.000 1.020 11 D CA 0.618 54.653 54.000 0.058 0.000 0.892 11 D CB 0.050 40.893 40.800 0.073 0.000 0.900 11 D HN 0.424 nan 8.370 nan 0.000 0.531 12 Q N -0.354 119.422 119.800 -0.041 0.000 2.319 12 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 12 Q C 0.932 176.854 176.000 -0.130 0.000 0.896 12 Q CA -0.273 55.490 55.803 -0.067 0.000 0.942 12 Q CB 0.318 29.026 28.738 -0.050 0.000 1.083 12 Q HN 0.303 nan 8.270 nan 0.000 0.510 13 M N 0.519 120.005 119.600 -0.190 0.000 2.353 13 M HA -0.261 4.219 4.480 0.000 0.000 0.202 13 M C -1.452 174.636 176.300 -0.353 0.000 0.434 13 M CA 0.683 55.769 55.300 -0.356 0.000 0.477 13 M CB -0.780 31.578 32.600 -0.403 0.000 1.592 13 M HN 0.181 nan 8.290 nan 0.000 0.895 14 Q N 0.005 119.610 119.800 -0.325 0.000 2.389 14 Q HA 0.634 4.974 4.340 0.000 0.000 0.277 14 Q C -1.115 174.752 176.000 -0.221 0.000 1.082 14 Q CA -0.828 54.835 55.803 -0.233 0.000 0.810 14 Q CB 1.776 30.460 28.738 -0.089 0.000 1.374 14 Q HN 0.292 nan 8.270 nan 0.000 0.422 15 F N 1.654 121.579 119.950 -0.043 0.000 2.380 15 F HA 0.158 4.686 4.527 0.000 0.000 0.321 15 F C 1.551 177.376 175.800 0.041 0.000 1.103 15 F CA -0.828 57.186 58.000 0.022 0.000 1.067 15 F CB 0.612 39.724 39.000 0.188 0.000 1.265 15 F HN 0.586 nan 8.300 nan 0.000 0.517 16 N N -0.691 118.170 118.700 0.268 0.000 2.398 16 N HA -0.030 4.710 4.740 0.000 0.000 0.188 16 N C 0.001 175.600 175.510 0.149 0.000 1.122 16 N CA 0.397 53.538 53.050 0.150 0.000 0.866 16 N CB 0.231 38.773 38.487 0.092 0.000 0.970 16 N HN 0.515 nan 8.380 nan 0.000 0.462 17 T N -0.753 113.931 114.554 0.218 0.000 2.889 17 T HA 0.417 4.767 4.350 0.000 0.000 0.315 17 T C -1.133 173.802 174.700 0.392 0.000 1.291 17 T CA -0.712 61.523 62.100 0.225 0.000 1.028 17 T CB 0.930 69.888 68.868 0.150 0.000 1.235 17 T HN 0.099 nan 8.240 nan 0.000 0.491 18 N N 1.045 119.940 118.700 0.324 0.000 2.197 18 N HA 0.572 5.312 4.740 0.000 0.000 0.228 18 N C -0.768 174.902 175.510 0.267 0.000 1.212 18 N CA -0.291 52.922 53.050 0.273 0.000 0.883 18 N CB 1.490 40.048 38.487 0.119 0.000 1.107 18 N HN 0.707 nan 8.380 nan 0.000 0.519 19 A N 0.752 123.797 122.820 0.376 0.000 2.488 19 A HA 0.655 4.975 4.320 0.000 0.000 0.295 19 A C -1.526 176.233 177.584 0.291 0.000 1.045 19 A CA -0.417 51.807 52.037 0.313 0.000 0.703 19 A CB 1.016 20.117 19.000 0.168 0.000 1.271 19 A HN 0.102 nan 8.150 nan 0.000 0.400 20 I N 1.726 122.474 120.570 0.296 0.000 2.533 20 I HA 0.450 4.620 4.170 0.000 0.000 0.290 20 I C -0.462 175.702 176.117 0.078 0.000 1.056 20 I CA -0.370 61.018 61.300 0.146 0.000 1.057 20 I CB 2.780 40.834 38.000 0.090 0.000 1.240 20 I HN 0.602 nan 8.210 nan 0.000 0.423 21 T N 5.312 119.878 114.554 0.021 0.000 2.779 21 T HA 0.464 4.814 4.350 0.000 0.000 0.280 21 T C -0.327 174.296 174.700 -0.127 0.000 0.987 21 T CA -0.489 61.602 62.100 -0.016 0.000 0.966 21 T CB 1.792 70.674 68.868 0.023 0.000 0.933 21 T HN 0.140 nan 8.240 nan 0.000 0.442 22 V N 3.653 123.437 119.914 -0.218 0.000 2.370 22 V HA 0.264 4.384 4.120 0.000 0.000 0.279 22 V C 0.375 176.392 176.094 -0.128 0.000 1.029 22 V CA -0.912 61.161 62.300 -0.379 0.000 0.870 22 V CB 1.505 33.005 31.823 -0.539 0.000 0.984 22 V HN 0.851 nan 8.190 nan 0.000 0.451 23 D N 3.838 124.211 120.400 -0.044 0.000 2.383 23 D HA 0.048 4.688 4.640 0.000 0.000 0.252 23 D C 1.085 177.383 176.300 -0.002 0.000 1.166 23 D CA -0.062 53.938 54.000 0.000 0.000 0.879 23 D CB 1.146 41.965 40.800 0.031 0.000 1.164 23 D HN 0.588 nan 8.370 nan 0.000 0.462 24 K N 1.827 122.228 120.400 0.002 0.000 2.228 24 K HA -0.200 4.120 4.320 0.000 0.000 0.205 24 K C 1.679 178.284 176.600 0.009 0.000 1.045 24 K CA 1.620 57.911 56.287 0.007 0.000 0.931 24 K CB 0.073 32.581 32.500 0.014 0.000 0.727 24 K HN 0.410 nan 8.250 nan 0.000 0.458 25 S N -0.420 115.286 115.700 0.010 0.000 2.522 25 S HA -0.016 4.454 4.470 0.000 0.000 0.227 25 S C 0.831 175.435 174.600 0.007 0.000 0.986 25 S CA 0.004 58.209 58.200 0.008 0.000 0.929 25 S CB -0.628 62.576 63.200 0.007 0.000 0.769 25 S HN 0.237 nan 8.310 nan 0.000 0.529 26 c N 2.878 121.487 118.600 0.015 0.000 2.648 26 c HA 0.372 4.942 4.570 0.000 0.000 0.419 26 c C 1.625 175.713 174.090 -0.005 0.000 1.352 26 c CA -0.490 55.848 56.329 0.014 0.000 1.816 26 c CB 0.284 42.834 42.510 0.066 0.000 2.598 26 c HN 0.457 nan 8.230 nan 0.000 0.598 27 K N 0.908 121.297 120.400 -0.019 0.000 2.167 27 K HA -0.015 4.306 4.320 0.000 0.000 0.203 27 K C 0.901 177.477 176.600 -0.040 0.000 1.052 27 K CA 1.076 57.350 56.287 -0.021 0.000 0.956 27 K CB -0.007 32.480 32.500 -0.022 0.000 0.735 27 K HN 0.924 nan 8.250 nan 0.000 0.451 28 Q N -1.780 117.977 119.800 -0.072 0.000 2.553 28 Q HA 0.536 4.876 4.340 0.000 0.000 0.293 28 Q C -1.329 174.561 176.000 -0.183 0.000 1.038 28 Q CA -1.065 54.653 55.803 -0.142 0.000 0.777 28 Q CB 1.633 30.292 28.738 -0.133 0.000 1.487 28 Q HN -0.063 nan 8.270 nan 0.000 0.426 29 F N 0.203 119.809 119.950 -0.573 0.000 2.596 29 F HA 0.561 5.088 4.527 0.000 0.000 0.311 29 F C -1.510 173.924 175.800 -0.609 0.000 1.116 29 F CA -0.174 57.464 58.000 -0.604 0.000 0.957 29 F CB 2.686 41.224 39.000 -0.769 0.000 1.250 29 F HN 0.647 nan 8.300 nan 0.000 0.444 30 T N 4.980 118.951 114.554 -0.972 0.000 2.829 30 T HA 0.617 4.967 4.350 0.000 0.000 0.280 30 T C -1.120 173.173 174.700 -0.679 0.000 0.999 30 T CA -0.598 61.134 62.100 -0.613 0.000 0.983 30 T CB 1.746 70.344 68.868 -0.450 0.000 0.968 30 T HN 0.348 nan 8.240 nan 0.000 0.446 31 V N 4.363 123.991 119.914 -0.475 0.000 2.398 31 V HA 0.421 4.541 4.120 0.000 0.000 0.286 31 V C -0.312 175.524 176.094 -0.430 0.000 1.026 31 V CA -0.948 60.990 62.300 -0.603 0.000 0.868 31 V CB 1.497 32.657 31.823 -1.105 0.000 0.982 31 V HN 0.785 nan 8.190 nan 0.000 0.443 32 N N 4.525 123.007 118.700 -0.364 0.000 2.476 32 N HA 0.447 5.187 4.740 0.000 0.000 0.257 32 N C -0.998 174.398 175.510 -0.191 0.000 0.970 32 N CA -0.405 52.508 53.050 -0.229 0.000 0.938 32 N CB 2.350 40.725 38.487 -0.188 0.000 1.144 32 N HN 0.494 nan 8.380 nan 0.000 0.500 33 L N 2.194 123.346 121.223 -0.117 0.000 2.317 33 L HA 0.581 4.922 4.340 0.000 0.000 0.281 33 L C -0.096 176.801 176.870 0.045 0.000 1.024 33 L CA -0.222 54.601 54.840 -0.028 0.000 0.810 33 L CB 1.312 43.407 42.059 0.059 0.000 1.240 33 L HN 0.544 nan 8.230 nan 0.000 0.427 34 S N 2.365 118.115 115.700 0.083 0.000 2.595 34 S HA 0.504 4.974 4.470 0.000 0.000 0.281 34 S C -1.070 173.649 174.600 0.198 0.000 1.117 34 S CA -0.725 57.547 58.200 0.119 0.000 0.873 34 S CB 1.412 64.655 63.200 0.070 0.000 1.108 34 S HN 0.763 nan 8.310 nan 0.000 0.477 35 H N 2.886 122.024 119.070 0.114 0.000 2.725 35 H HA 0.421 4.977 4.556 0.000 0.000 0.283 35 H C -2.225 173.155 175.328 0.088 0.000 1.110 35 H CA -2.227 53.906 56.048 0.141 0.000 1.289 35 H CB 1.587 31.429 29.762 0.133 0.000 1.400 35 H HN 0.481 nan 8.280 nan 0.000 0.493 36 P HA 0.021 nan 4.420 nan 0.000 0.242 36 P C 0.846 178.260 177.300 0.191 0.000 1.197 36 P CA 0.219 63.419 63.100 0.168 0.000 0.765 36 P CB 0.456 32.217 31.700 0.101 0.000 0.936 37 G N 0.676 109.695 108.800 0.365 0.000 2.508 37 G HA2 0.092 4.053 3.960 0.000 0.000 0.278 37 G HA3 0.092 4.053 3.960 0.000 0.000 0.278 37 G C 0.722 175.679 174.900 0.095 0.000 1.389 37 G CA -0.341 44.908 45.100 0.248 0.000 1.050 37 G HN 0.043 nan 8.290 nan 0.000 0.522 38 N N -1.392 117.337 118.700 0.049 0.000 2.210 38 N HA 0.117 4.857 4.740 0.000 0.000 0.203 38 N C 0.397 175.878 175.510 -0.048 0.000 1.175 38 N CA -0.059 52.984 53.050 -0.011 0.000 0.894 38 N CB 0.715 39.205 38.487 0.006 0.000 1.041 38 N HN 0.224 nan 8.380 nan 0.000 0.506 39 L N 3.325 124.522 121.223 -0.043 0.000 2.371 39 L HA 0.300 4.640 4.340 0.000 0.000 0.272 39 L C -1.849 174.932 176.870 -0.149 0.000 1.124 39 L CA -1.503 53.300 54.840 -0.062 0.000 0.816 39 L CB 0.728 42.779 42.059 -0.014 0.000 1.129 39 L HN -0.116 nan 8.230 nan 0.000 0.448 40 P HA -0.001 nan 4.420 nan 0.000 0.272 40 P C -0.116 177.136 177.300 -0.080 0.000 1.230 40 P CA -0.419 62.628 63.100 -0.088 0.000 0.788 40 P CB 0.983 32.664 31.700 -0.032 0.000 0.949 41 K N 1.875 122.247 120.400 -0.048 0.000 2.152 41 K HA -0.188 4.132 4.320 0.000 0.000 0.206 41 K C 1.576 178.262 176.600 0.143 0.000 1.048 41 K CA 1.818 58.118 56.287 0.022 0.000 0.933 41 K CB -0.297 32.240 32.500 0.061 0.000 0.721 41 K HN 0.470 nan 8.250 nan 0.000 0.447 42 N N -0.211 118.577 118.700 0.147 0.000 2.515 42 N HA -0.085 4.655 4.740 0.000 0.000 0.185 42 N C 1.113 176.811 175.510 0.313 0.000 1.109 42 N CA 0.786 53.984 53.050 0.247 0.000 0.903 42 N CB 0.386 38.961 38.487 0.146 0.000 0.969 42 N HN 0.069 nan 8.380 nan 0.000 0.450 43 V N -0.921 119.084 119.914 0.151 0.000 3.371 43 V HA 0.287 4.407 4.120 0.000 0.000 0.246 43 V C 0.456 176.427 176.094 -0.205 0.000 1.303 43 V CA 0.403 62.763 62.300 0.100 0.000 1.156 43 V CB 0.175 32.029 31.823 0.052 0.000 0.929 43 V HN 0.259 nan 8.190 nan 0.000 0.459 44 M N 1.105 120.495 119.600 -0.349 0.000 3.731 44 M HA 0.551 5.031 4.480 0.000 0.000 0.442 44 M C 0.188 176.145 176.300 -0.572 0.000 1.776 44 M CA -0.425 54.583 55.300 -0.487 0.000 0.646 44 M CB 0.317 32.815 32.600 -0.170 0.000 1.439 44 M HN 0.138 nan 8.290 nan 0.000 0.523 45 G N 0.643 109.035 108.800 -0.681 0.000 2.483 45 G HA2 0.465 4.425 3.960 0.000 0.000 0.248 45 G HA3 0.465 4.425 3.960 0.000 0.000 0.248 45 G C -0.854 173.945 174.900 -0.169 0.000 1.248 45 G CA -0.066 44.916 45.100 -0.197 0.000 0.838 45 G HN 0.606 nan 8.290 nan 0.000 0.566 46 H N -0.100 119.116 119.070 0.243 0.000 2.821 46 H HA 0.398 4.954 4.556 0.000 0.000 0.373 46 H C -0.002 175.513 175.328 0.311 0.000 1.165 46 H CA -0.733 55.464 56.048 0.248 0.000 1.154 46 H CB 2.135 31.990 29.762 0.155 0.000 1.765 46 H HN 0.800 nan 8.280 nan 0.000 0.549 47 N N -0.135 118.857 118.700 0.487 0.000 2.774 47 N HA 0.308 5.048 4.740 0.000 0.000 0.264 47 N C -1.521 174.306 175.510 0.529 0.000 1.415 47 N CA -0.949 52.364 53.050 0.437 0.000 0.815 47 N CB 2.618 41.315 38.487 0.351 0.000 1.514 47 N HN 0.423 nan 8.380 nan 0.000 0.523 48 W N 1.719 123.158 121.300 0.231 0.000 2.411 48 W HA 0.591 5.251 4.660 0.000 0.000 0.317 48 W C -1.929 174.606 176.519 0.026 0.000 1.030 48 W CA -0.375 57.054 57.345 0.140 0.000 1.239 48 W CB 1.108 30.563 29.460 -0.009 0.000 1.304 48 W HN 0.321 nan 8.180 nan 0.000 0.437 49 V N 7.568 127.153 119.914 -0.548 0.000 2.604 49 V HA 0.497 4.617 4.120 0.000 0.000 0.305 49 V C -0.949 174.417 176.094 -1.214 0.000 1.043 49 V CA -1.065 60.828 62.300 -0.678 0.000 0.888 49 V CB 1.485 32.924 31.823 -0.640 0.000 0.995 49 V HN 0.430 nan 8.190 nan 0.000 0.429 50 L N 4.582 125.309 121.223 -0.827 0.000 2.346 50 L HA 0.933 5.273 4.340 0.000 0.000 0.276 50 L C 0.016 176.739 176.870 -0.246 0.000 1.006 50 L CA 0.576 55.022 54.840 -0.656 0.000 0.817 50 L CB 1.867 43.548 42.059 -0.630 0.000 1.272 50 L HN 0.959 nan 8.230 nan 0.000 0.421 51 S N 0.943 116.653 115.700 0.018 0.000 2.719 51 S HA 0.697 5.167 4.470 0.000 0.000 0.279 51 S C -0.367 174.392 174.600 0.265 0.000 1.182 51 S CA -0.188 58.111 58.200 0.165 0.000 0.824 51 S CB 0.899 64.250 63.200 0.253 0.000 1.173 51 S HN 0.877 nan 8.310 nan 0.000 0.492 52 T N -1.236 113.441 114.554 0.205 0.000 2.813 52 T HA 0.614 4.964 4.350 0.000 0.000 0.297 52 T C 1.624 176.344 174.700 0.034 0.000 1.036 52 T CA -0.192 61.952 62.100 0.073 0.000 1.044 52 T CB 0.462 69.309 68.868 -0.035 0.000 0.993 52 T HN 1.326 nan 8.240 nan 0.000 0.535 53 A N 1.463 124.257 122.820 -0.044 0.000 1.902 53 A HA 0.148 4.468 4.320 0.000 0.000 0.217 53 A C 2.661 180.205 177.584 -0.066 0.000 1.181 53 A CA 1.799 53.807 52.037 -0.050 0.000 0.623 53 A CB -1.548 17.408 19.000 -0.073 0.000 0.818 53 A HN 1.276 nan 8.150 nan 0.000 0.443 54 A N -0.469 122.312 122.820 -0.065 0.000 1.972 54 A HA -0.153 4.167 4.320 0.000 0.000 0.219 54 A C 1.594 179.147 177.584 -0.051 0.000 1.169 54 A CA 1.810 53.812 52.037 -0.059 0.000 0.635 54 A CB -0.383 18.586 19.000 -0.051 0.000 0.810 54 A HN 0.449 nan 8.150 nan 0.000 0.446 55 D N -1.273 119.109 120.400 -0.031 0.000 2.350 55 D HA 0.023 4.663 4.640 0.000 0.000 0.213 55 D C 1.679 177.947 176.300 -0.055 0.000 1.031 55 D CA 0.388 54.376 54.000 -0.019 0.000 0.861 55 D CB -0.105 40.711 40.800 0.026 0.000 0.926 55 D HN 0.555 nan 8.370 nan 0.000 0.520 56 M N 0.414 119.941 119.600 -0.122 0.000 2.082 56 M HA -0.312 4.168 4.480 0.000 0.000 0.258 56 M C 2.088 178.151 176.300 -0.395 0.000 1.069 56 M CA 1.677 56.756 55.300 -0.370 0.000 1.102 56 M CB 0.155 32.458 32.600 -0.496 0.000 1.336 56 M HN -0.176 nan 8.290 nan 0.000 0.404 57 Q N 0.072 119.723 119.800 -0.248 0.000 2.084 57 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 57 Q C 1.863 177.785 176.000 -0.131 0.000 0.978 57 Q CA 2.343 58.031 55.803 -0.191 0.000 0.844 57 Q CB -0.902 27.757 28.738 -0.133 0.000 0.898 57 Q HN 0.666 nan 8.270 nan 0.000 0.426 58 G N -0.827 107.919 108.800 -0.091 0.000 2.402 58 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 58 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 58 G C 1.438 176.319 174.900 -0.032 0.000 1.162 58 G CA 0.908 45.978 45.100 -0.050 0.000 0.777 58 G HN 0.301 nan 8.290 nan 0.000 0.539 59 V N 0.524 120.425 119.914 -0.022 0.000 2.295 59 V HA -0.166 3.954 4.120 0.000 0.000 0.246 59 V C 3.014 179.137 176.094 0.049 0.000 1.049 59 V CA 1.469 63.800 62.300 0.052 0.000 1.024 59 V CB -0.393 31.543 31.823 0.190 0.000 0.648 59 V HN 0.239 nan 8.190 nan 0.000 0.447 60 V N -0.024 119.860 119.914 -0.049 0.000 2.343 60 V HA -0.265 3.855 4.120 0.000 0.000 0.247 60 V C 2.566 178.645 176.094 -0.025 0.000 1.051 60 V CA 2.670 64.947 62.300 -0.038 0.000 1.036 60 V CB -0.934 30.788 31.823 -0.167 0.000 0.654 60 V HN 0.629 nan 8.190 nan 0.000 0.451 61 T N -0.606 113.922 114.554 -0.044 0.000 2.777 61 T HA -0.152 4.198 4.350 0.000 0.000 0.266 61 T C 1.601 176.296 174.700 -0.008 0.000 1.040 61 T CA 1.515 63.596 62.100 -0.031 0.000 1.141 61 T CB -0.312 68.533 68.868 -0.040 0.000 0.868 61 T HN 0.458 nan 8.240 nan 0.000 0.444 62 D N 0.848 121.249 120.400 0.000 0.000 2.224 62 D HA 0.040 4.680 4.640 0.000 0.000 0.205 62 D C 2.337 178.654 176.300 0.028 0.000 0.965 62 D CA 0.813 54.819 54.000 0.009 0.000 0.852 62 D CB -0.630 40.174 40.800 0.006 0.000 0.947 62 D HN 0.462 nan 8.370 nan 0.000 0.494 63 G N 1.170 109.999 108.800 0.048 0.000 2.421 63 G HA2 -0.272 3.689 3.960 0.000 0.000 0.216 63 G HA3 -0.272 3.689 3.960 0.000 0.000 0.216 63 G C 1.564 176.560 174.900 0.159 0.000 1.171 63 G CA 0.720 45.876 45.100 0.092 0.000 0.775 63 G HN 0.204 nan 8.290 nan 0.000 0.543 64 M N 0.934 120.593 119.600 0.098 0.000 2.082 64 M HA -0.086 4.394 4.480 0.000 0.000 0.258 64 M C 2.732 179.113 176.300 0.135 0.000 1.069 64 M CA 2.027 57.376 55.300 0.081 0.000 1.102 64 M CB -0.158 32.419 32.600 -0.038 0.000 1.336 64 M HN 0.282 nan 8.290 nan 0.000 0.404 65 A N -0.672 122.184 122.820 0.061 0.000 1.969 65 A HA -0.119 4.201 4.320 0.000 0.000 0.218 65 A C 2.073 179.667 177.584 0.017 0.000 1.169 65 A CA 2.033 54.089 52.037 0.032 0.000 0.635 65 A CB -0.805 18.201 19.000 0.010 0.000 0.810 65 A HN 0.633 nan 8.150 nan 0.000 0.445 66 S N -1.114 114.592 115.700 0.010 0.000 2.423 66 S HA 0.342 4.812 4.470 0.000 0.000 0.231 66 S C 1.169 175.686 174.600 -0.137 0.000 1.014 66 S CA 0.851 59.022 58.200 -0.049 0.000 0.965 66 S CB -0.554 62.617 63.200 -0.048 0.000 0.785 66 S HN 1.757 nan 8.310 nan 0.000 0.495 67 G N 0.526 109.193 108.800 -0.222 0.000 2.707 67 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 67 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 67 G C 0.061 174.337 174.900 -1.040 0.000 1.315 67 G CA -0.273 44.542 45.100 -0.476 0.000 0.832 67 G HN 0.267 nan 8.290 nan 0.000 0.573 68 L N 0.140 120.765 121.223 -0.997 0.000 2.079 68 L HA 0.033 4.374 4.340 0.000 0.000 0.210 68 L C 2.281 178.917 176.870 -0.389 0.000 1.081 68 L CA 3.157 57.527 54.840 -0.784 0.000 0.752 68 L CB -0.538 41.365 42.059 -0.261 0.000 0.896 68 L HN 0.813 nan 8.230 nan 0.000 0.433 69 D N -0.866 119.377 120.400 -0.262 0.000 2.263 69 D HA -0.167 4.473 4.640 0.000 0.000 0.208 69 D C 1.316 177.539 176.300 -0.129 0.000 0.971 69 D CA 0.990 54.904 54.000 -0.144 0.000 0.867 69 D CB 0.103 40.840 40.800 -0.104 0.000 0.929 69 D HN 0.183 nan 8.370 nan 0.000 0.492 70 K N 0.513 120.802 120.400 -0.184 0.000 2.437 70 K HA 0.097 4.417 4.320 0.000 0.000 0.205 70 K C -0.249 176.284 176.600 -0.112 0.000 1.026 70 K CA -0.077 56.138 56.287 -0.121 0.000 1.153 70 K CB 0.377 32.810 32.500 -0.112 0.000 0.863 70 K HN 0.004 nan 8.250 nan 0.000 0.502 71 D N 0.371 120.687 120.400 -0.140 0.000 2.837 71 D HA -0.214 4.426 4.640 0.000 0.000 0.230 71 D C -0.724 175.600 176.300 0.041 0.000 1.152 71 D CA 0.577 54.562 54.000 -0.025 0.000 0.736 71 D CB -1.822 39.024 40.800 0.077 0.000 1.084 71 D HN 0.286 nan 8.370 nan 0.000 0.429 72 Y N -2.599 117.687 120.300 -0.022 0.000 3.396 72 Y HA -0.281 4.270 4.550 0.001 0.000 0.214 72 Y C 0.525 176.409 175.900 -0.026 0.000 1.203 72 Y CA 0.636 58.707 58.100 -0.049 0.000 1.401 72 Y CB -1.430 36.980 38.460 -0.083 0.000 1.409 72 Y HN 0.363 nan 8.280 nan 0.000 0.594 73 L N -0.034 121.205 121.223 0.026 0.000 2.401 73 L HA 0.370 4.710 4.340 0.000 0.000 0.266 73 L C 0.247 177.094 176.870 -0.038 0.000 0.991 73 L CA -1.212 53.617 54.840 -0.017 0.000 0.818 73 L CB 2.129 44.109 42.059 -0.133 0.000 1.321 73 L HN 0.010 nan 8.230 nan 0.000 0.413 74 K N 3.535 123.920 120.400 -0.025 0.000 2.412 74 K HA 0.221 4.541 4.320 0.000 0.000 0.281 74 K C -2.313 174.265 176.600 -0.037 0.000 1.027 74 K CA -1.250 55.023 56.287 -0.023 0.000 0.989 74 K CB 0.814 33.309 32.500 -0.009 0.000 0.935 74 K HN 0.174 nan 8.250 nan 0.000 0.475 75 P HA -0.036 nan 4.420 nan 0.000 0.264 75 P C -1.132 176.164 177.300 -0.006 0.000 1.193 75 P CA 0.382 63.472 63.100 -0.017 0.000 0.763 75 P CB 0.375 32.069 31.700 -0.010 0.000 0.810 76 D N -0.327 120.077 120.400 0.006 0.000 2.811 76 D HA -0.194 4.446 4.640 0.000 0.000 0.231 76 D C 0.007 176.315 176.300 0.014 0.000 1.157 76 D CA 1.021 55.033 54.000 0.020 0.000 0.716 76 D CB -1.240 39.572 40.800 0.021 0.000 1.077 76 D HN 0.468 nan 8.370 nan 0.000 0.428 77 D N 0.546 120.946 120.400 0.000 0.000 2.389 77 D HA 0.032 4.672 4.640 0.000 0.000 0.263 77 D C 1.259 177.570 176.300 0.019 0.000 1.255 77 D CA 0.576 54.579 54.000 0.005 0.000 0.914 77 D CB 0.714 41.510 40.800 -0.006 0.000 1.116 77 D HN 0.179 nan 8.370 nan 0.000 0.502 78 S N 3.942 119.656 115.700 0.023 0.000 2.474 78 S HA -0.126 4.345 4.470 0.000 0.000 0.235 78 S C 1.584 176.205 174.600 0.034 0.000 0.997 78 S CA 0.424 58.641 58.200 0.029 0.000 0.949 78 S CB 0.028 63.244 63.200 0.026 0.000 0.766 78 S HN 0.520 nan 8.310 nan 0.000 0.517 79 R N 0.671 121.193 120.500 0.035 0.000 2.236 79 R HA 0.190 4.530 4.340 0.000 0.000 0.208 79 R C -0.216 176.117 176.300 0.055 0.000 1.036 79 R CA 0.236 56.365 56.100 0.047 0.000 1.001 79 R CB -0.155 30.174 30.300 0.048 0.000 0.896 79 R HN 0.268 nan 8.270 nan 0.000 0.464 80 V N 2.097 122.035 119.914 0.041 0.000 2.389 80 V HA 0.043 4.163 4.120 0.000 0.000 0.264 80 V C 1.460 177.562 176.094 0.014 0.000 1.049 80 V CA 0.094 62.408 62.300 0.024 0.000 0.932 80 V CB 0.933 32.760 31.823 0.007 0.000 1.011 80 V HN 0.200 nan 8.190 nan 0.000 0.475 81 I N 3.706 124.252 120.570 -0.040 0.000 2.202 81 I HA 0.057 4.228 4.170 0.000 0.000 0.242 81 I C 1.135 177.173 176.117 -0.131 0.000 1.091 81 I CA 1.469 62.711 61.300 -0.098 0.000 1.368 81 I CB 0.074 37.955 38.000 -0.198 0.000 1.058 81 I HN 0.713 nan 8.210 nan 0.000 0.410 82 A N -0.452 122.275 122.820 -0.154 0.000 2.604 82 A HA 0.682 5.003 4.320 0.000 0.000 0.295 82 A C -1.308 176.335 177.584 0.098 0.000 1.067 82 A CA -0.462 51.536 52.037 -0.066 0.000 0.683 82 A CB 0.979 19.797 19.000 -0.303 0.000 1.281 82 A HN 0.486 nan 8.150 nan 0.000 0.407 83 H N -1.570 117.561 119.070 0.101 0.000 3.042 83 H HA 0.791 5.347 4.556 0.000 0.000 0.346 83 H C -0.266 175.179 175.328 0.197 0.000 1.294 83 H CA -0.133 56.002 56.048 0.144 0.000 1.141 83 H CB 0.980 30.772 29.762 0.051 0.000 1.872 83 H HN 0.916 nan 8.280 nan 0.000 0.541 84 T N -1.055 113.660 114.554 0.269 0.000 2.893 84 T HA 0.482 4.832 4.350 0.000 0.000 0.279 84 T C 0.097 174.952 174.700 0.258 0.000 0.991 84 T CA -1.195 61.002 62.100 0.163 0.000 0.950 84 T CB 1.117 70.110 68.868 0.209 0.000 1.223 84 T HN 0.662 nan 8.240 nan 0.000 0.585 85 K N -0.279 120.235 120.400 0.189 0.000 2.149 85 K HA 0.440 4.760 4.320 0.000 0.000 0.245 85 K C -0.382 176.360 176.600 0.236 0.000 1.024 85 K CA -0.771 55.642 56.287 0.209 0.000 0.899 85 K CB 0.189 32.772 32.500 0.139 0.000 1.038 85 K HN 0.414 nan 8.250 nan 0.000 0.496 86 L N 2.977 124.335 121.223 0.225 0.000 2.313 86 L HA 0.296 4.637 4.340 0.000 0.000 0.282 86 L C -0.585 176.411 176.870 0.209 0.000 1.092 86 L CA 0.211 55.203 54.840 0.254 0.000 0.831 86 L CB 0.068 42.287 42.059 0.266 0.000 1.159 86 L HN 0.464 nan 8.230 nan 0.000 0.442 87 I N 1.844 122.550 120.570 0.226 0.000 2.693 87 I HA 0.927 5.098 4.170 0.000 0.000 0.303 87 I C 0.311 176.525 176.117 0.161 0.000 1.025 87 I CA -0.642 60.764 61.300 0.177 0.000 1.086 87 I CB 1.832 39.945 38.000 0.188 0.000 1.268 87 I HN 0.592 nan 8.210 nan 0.000 0.440 88 G N 1.560 110.378 108.800 0.030 0.000 2.753 88 G HA2 0.394 4.354 3.960 0.000 0.000 0.285 88 G HA3 0.394 4.354 3.960 0.000 0.000 0.285 88 G C -0.663 173.981 174.900 -0.426 0.000 1.344 88 G CA -0.772 44.220 45.100 -0.180 0.000 1.050 88 G HN 0.795 nan 8.290 nan 0.000 0.532 89 S N -0.963 114.353 115.700 -0.640 0.000 2.626 89 S HA 0.355 4.825 4.470 0.000 0.000 0.303 89 S C 1.633 176.127 174.600 -0.178 0.000 1.256 89 S CA 1.323 59.219 58.200 -0.507 0.000 1.069 89 S CB -0.392 62.626 63.200 -0.304 0.000 0.807 89 S HN 2.396 nan 8.310 nan 0.000 0.500 90 G N 3.391 112.154 108.800 -0.062 0.000 2.184 90 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 90 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 90 G C -0.094 174.817 174.900 0.017 0.000 0.975 90 G CA 0.619 45.720 45.100 0.001 0.000 0.642 90 G HN 0.746 nan 8.290 nan 0.000 0.536 91 E N -0.529 119.687 120.200 0.028 0.000 2.254 91 E HA 0.715 5.065 4.350 0.000 0.000 0.261 91 E C 0.043 176.691 176.600 0.081 0.000 1.051 91 E CA -0.646 55.782 56.400 0.046 0.000 0.902 91 E CB 1.179 30.906 29.700 0.046 0.000 1.168 91 E HN 0.204 nan 8.360 nan 0.000 0.423 92 K N 0.665 121.103 120.400 0.064 0.000 2.532 92 K HA 0.427 4.748 4.320 0.000 0.000 0.265 92 K C -2.115 174.513 176.600 0.046 0.000 0.948 92 K CA -0.480 55.841 56.287 0.056 0.000 0.842 92 K CB 1.975 34.491 32.500 0.027 0.000 1.392 92 K HN 0.386 nan 8.250 nan 0.000 0.436 93 D N 0.167 120.589 120.400 0.037 0.000 2.654 93 D HA 0.519 5.160 4.640 0.000 0.000 0.231 93 D C -1.694 174.598 176.300 -0.014 0.000 1.239 93 D CA -0.244 53.770 54.000 0.023 0.000 0.790 93 D CB 2.101 42.936 40.800 0.058 0.000 1.480 93 D HN 0.446 nan 8.370 nan 0.000 0.442 94 S N 0.304 115.982 115.700 -0.036 0.000 2.570 94 S HA 0.756 5.226 4.470 0.000 0.000 0.286 94 S C -1.432 173.130 174.600 -0.063 0.000 1.099 94 S CA -0.755 57.397 58.200 -0.081 0.000 0.913 94 S CB 1.997 65.137 63.200 -0.100 0.000 1.085 94 S HN 0.397 nan 8.310 nan 0.000 0.480 95 V N 2.173 122.042 119.914 -0.075 0.000 2.638 95 V HA 0.704 4.824 4.120 0.000 0.000 0.306 95 V C -1.030 175.064 176.094 -0.001 0.000 1.052 95 V CA -0.064 62.231 62.300 -0.008 0.000 0.885 95 V CB 2.084 33.949 31.823 0.069 0.000 0.999 95 V HN 0.955 nan 8.190 nan 0.000 0.424 96 T N 7.863 122.423 114.554 0.010 0.000 2.807 96 T HA 0.742 5.092 4.350 0.000 0.000 0.279 96 T C -0.821 173.925 174.700 0.077 0.000 0.993 96 T CA -0.103 61.963 62.100 -0.057 0.000 0.970 96 T CB 0.929 69.732 68.868 -0.108 0.000 0.950 96 T HN 0.656 nan 8.240 nan 0.000 0.441 97 F N -0.245 119.717 119.950 0.021 0.000 2.620 97 F HA 0.734 5.261 4.527 0.000 0.000 0.320 97 F C -0.526 175.301 175.800 0.045 0.000 1.069 97 F CA -1.548 56.476 58.000 0.040 0.000 0.953 97 F CB 0.840 39.882 39.000 0.071 0.000 1.322 97 F HN 0.236 nan 8.300 nan 0.000 0.479 98 D N 1.009 121.535 120.400 0.210 0.000 2.312 98 D HA 0.182 4.822 4.640 0.000 0.000 0.252 98 D C 0.949 177.345 176.300 0.159 0.000 1.150 98 D CA 0.012 54.075 54.000 0.105 0.000 0.870 98 D CB 2.038 42.898 40.800 0.099 0.000 1.153 98 D HN 0.464 nan 8.370 nan 0.000 0.457 99 V N 3.274 123.216 119.914 0.047 0.000 2.759 99 V HA -0.206 3.915 4.120 0.000 0.000 0.256 99 V C 2.337 178.474 176.094 0.071 0.000 1.080 99 V CA 1.892 64.227 62.300 0.058 0.000 1.101 99 V CB -0.504 31.317 31.823 -0.004 0.000 0.698 99 V HN 0.693 nan 8.190 nan 0.000 0.477 100 S N 0.023 115.761 115.700 0.063 0.000 2.465 100 S HA -0.208 4.262 4.470 0.000 0.000 0.241 100 S C 1.707 176.348 174.600 0.069 0.000 1.000 100 S CA 1.100 59.334 58.200 0.058 0.000 0.964 100 S CB -0.476 62.753 63.200 0.048 0.000 0.763 100 S HN 0.656 nan 8.310 nan 0.000 0.512 101 K N 0.458 120.911 120.400 0.088 0.000 2.486 101 K HA 0.240 4.560 4.320 0.000 0.000 0.194 101 K C 0.111 176.739 176.600 0.045 0.000 1.033 101 K CA 0.291 56.623 56.287 0.075 0.000 1.004 101 K CB -0.194 32.359 32.500 0.089 0.000 0.798 101 K HN 0.445 nan 8.250 nan 0.000 0.495 102 L N 1.385 122.626 121.223 0.030 0.000 2.330 102 L HA 0.380 4.720 4.340 0.000 0.000 0.271 102 L C -0.372 176.574 176.870 0.126 0.000 1.013 102 L CA -1.015 53.817 54.840 -0.014 0.000 0.816 102 L CB 1.589 43.555 42.059 -0.156 0.000 1.287 102 L HN -0.033 nan 8.230 nan 0.000 0.435 103 K N 0.171 120.728 120.400 0.261 0.000 2.477 103 K HA 0.473 4.793 4.320 0.000 0.000 0.255 103 K C -1.113 175.604 176.600 0.196 0.000 0.952 103 K CA -0.908 55.485 56.287 0.178 0.000 0.826 103 K CB 2.481 35.063 32.500 0.138 0.000 1.331 103 K HN 0.442 nan 8.250 nan 0.000 0.437 104 E N 0.306 120.577 120.200 0.118 0.000 2.384 104 E HA 0.190 4.540 4.350 0.000 0.000 0.266 104 E C 0.538 177.175 176.600 0.063 0.000 1.012 104 E CA 1.299 57.754 56.400 0.091 0.000 0.901 104 E CB 0.387 30.123 29.700 0.060 0.000 0.967 104 E HN 0.865 nan 8.360 nan 0.000 0.435 105 G N 3.635 112.461 108.800 0.043 0.000 2.234 105 G HA2 -0.299 3.661 3.960 0.000 0.000 0.235 105 G HA3 -0.299 3.661 3.960 0.000 0.000 0.235 105 G C 0.231 175.105 174.900 -0.045 0.000 0.997 105 G CA 0.305 45.407 45.100 0.004 0.000 0.623 105 G HN 0.590 nan 8.290 nan 0.000 0.514 106 E N 0.608 120.758 120.200 -0.082 0.000 2.277 106 E HA 0.585 4.935 4.350 0.000 0.000 0.274 106 E C 0.013 176.346 176.600 -0.445 0.000 1.022 106 E CA -0.529 55.694 56.400 -0.295 0.000 0.853 106 E CB 0.601 30.056 29.700 -0.407 0.000 1.086 106 E HN 0.303 nan 8.360 nan 0.000 0.397 107 Q N 2.796 122.336 119.800 -0.433 0.000 2.331 107 Q HA 0.224 4.564 4.340 0.000 0.000 0.257 107 Q C -1.536 174.208 176.000 -0.427 0.000 0.957 107 Q CA -0.421 55.208 55.803 -0.289 0.000 0.923 107 Q CB 0.630 29.274 28.738 -0.156 0.000 1.212 107 Q HN 0.465 nan 8.270 nan 0.000 0.443 108 Y N 1.847 122.167 120.300 0.033 0.000 2.528 108 Y HA 0.534 5.085 4.550 0.000 0.000 0.335 108 Y C 0.074 176.007 175.900 0.054 0.000 1.093 108 Y CA -0.945 57.181 58.100 0.043 0.000 1.134 108 Y CB 1.397 39.886 38.460 0.048 0.000 1.253 108 Y HN 0.420 nan 8.280 nan 0.000 0.478 109 M N 3.277 123.012 119.600 0.226 0.000 2.393 109 M HA 0.357 4.837 4.480 0.000 0.000 0.299 109 M C -1.202 175.212 176.300 0.190 0.000 1.103 109 M CA -1.102 54.294 55.300 0.159 0.000 0.910 109 M CB 1.518 34.202 32.600 0.140 0.000 1.659 109 M HN 0.617 nan 8.290 nan 0.000 0.445 110 F N 1.756 121.701 119.950 -0.008 0.000 2.470 110 F HA 0.987 5.514 4.527 0.000 0.000 0.329 110 F C -0.873 174.861 175.800 -0.109 0.000 1.072 110 F CA -1.104 56.608 58.000 -0.479 0.000 0.989 110 F CB 1.105 39.680 39.000 -0.709 0.000 1.193 110 F HN 0.527 nan 8.300 nan 0.000 0.481 111 F N -0.370 119.583 119.950 0.004 0.000 2.858 111 F HA 0.544 5.071 4.527 0.000 0.000 0.319 111 F C -1.564 174.411 175.800 0.292 0.000 1.166 111 F CA -1.957 56.157 58.000 0.191 0.000 0.899 111 F CB 0.352 39.367 39.000 0.025 0.000 1.332 111 F HN 0.857 nan 8.300 nan 0.000 0.461 112 C N 1.328 120.901 119.300 0.455 0.000 2.341 112 C HA 0.684 5.144 4.460 0.000 0.000 0.338 112 C C 1.283 176.491 174.990 0.364 0.000 1.257 112 C CA 0.642 59.877 59.018 0.362 0.000 1.883 112 C CB 0.783 28.669 27.740 0.244 0.000 2.334 112 C HN 1.044 nan 8.230 nan 0.000 0.524 113 T N 1.853 116.590 114.554 0.304 0.000 3.069 113 T HA 0.182 4.532 4.350 0.000 0.000 0.252 113 T C 0.277 174.988 174.700 0.018 0.000 1.053 113 T CA -0.207 62.025 62.100 0.220 0.000 0.964 113 T CB -0.322 68.690 68.868 0.241 0.000 1.005 113 T HN 0.607 nan 8.240 nan 0.000 0.532 114 F N 3.907 123.748 119.950 -0.181 0.000 2.607 114 F HA 0.298 4.826 4.527 0.000 0.000 0.374 114 F C -2.338 173.065 175.800 -0.661 0.000 1.104 114 F CA -2.204 55.425 58.000 -0.618 0.000 1.296 114 F CB 0.354 38.916 39.000 -0.731 0.000 1.085 114 F HN -0.046 nan 8.300 nan 0.000 0.584 115 P HA 0.121 nan 4.420 nan 0.000 0.260 115 P C 0.432 177.695 177.300 -0.062 0.000 1.185 115 P CA 1.844 64.684 63.100 -0.432 0.000 0.763 115 P CB 0.336 31.708 31.700 -0.547 0.000 0.776 116 G N 2.634 111.438 108.800 0.007 0.000 2.284 116 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 116 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 116 G C 1.163 176.188 174.900 0.208 0.000 1.012 116 G CA 0.271 45.434 45.100 0.106 0.000 0.618 116 G HN 0.663 nan 8.290 nan 0.000 0.521 117 H N 1.170 120.283 119.070 0.072 0.000 2.457 117 H HA -0.032 4.524 4.556 0.001 0.000 0.294 117 H C 2.908 178.231 175.328 -0.008 0.000 1.064 117 H CA 1.376 57.445 56.048 0.035 0.000 1.330 117 H CB 0.096 29.907 29.762 0.082 0.000 1.395 117 H HN 0.662 nan 8.280 nan 0.000 0.541 118 S N 0.844 116.627 115.700 0.137 0.000 2.469 118 S HA -0.067 4.403 4.470 0.000 0.000 0.238 118 S C 2.302 176.909 174.600 0.011 0.000 0.998 118 S CA 0.507 58.753 58.200 0.076 0.000 0.957 118 S CB -0.132 63.084 63.200 0.026 0.000 0.764 118 S HN 0.438 nan 8.310 nan 0.000 0.514 119 A N 1.776 124.600 122.820 0.006 0.000 1.940 119 A HA 0.101 4.422 4.320 0.000 0.000 0.219 119 A C 2.202 179.771 177.584 -0.025 0.000 1.176 119 A CA 1.525 53.552 52.037 -0.016 0.000 0.631 119 A CB -0.498 18.497 19.000 -0.008 0.000 0.814 119 A HN 0.593 nan 8.150 nan 0.000 0.446 120 L N -2.427 118.774 121.223 -0.036 0.000 2.609 120 L HA 0.272 4.612 4.340 0.000 0.000 0.230 120 L C 0.612 177.446 176.870 -0.060 0.000 1.064 120 L CA -0.001 54.807 54.840 -0.053 0.000 0.873 120 L CB 0.030 42.039 42.059 -0.083 0.000 1.139 120 L HN 0.264 nan 8.230 nan 0.000 0.490 121 M N 2.566 122.106 119.600 -0.101 0.000 2.852 121 M HA 0.236 4.716 4.480 0.000 0.000 0.321 121 M C -0.668 175.712 176.300 0.134 0.000 1.337 121 M CA 0.242 55.428 55.300 -0.190 0.000 1.406 121 M CB 0.042 32.277 32.600 -0.608 0.000 1.152 121 M HN 0.072 nan 8.290 nan 0.000 0.508 122 K N 0.436 120.936 120.400 0.168 0.000 2.568 122 K HA 0.924 5.244 4.320 0.000 0.000 0.273 122 K C -1.011 175.397 176.600 -0.318 0.000 0.951 122 K CA -1.095 55.193 56.287 0.001 0.000 0.854 122 K CB 2.051 34.541 32.500 -0.017 0.000 1.424 122 K HN 0.408 nan 8.250 nan 0.000 0.427 123 G N 0.307 108.552 108.800 -0.925 0.000 2.623 123 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 123 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 123 G C -1.274 173.185 174.900 -0.735 0.000 1.437 123 G CA -0.614 43.878 45.100 -1.012 0.000 0.798 123 G HN 0.799 nan 8.290 nan 0.000 0.488 124 T N -1.667 112.778 114.554 -0.183 0.000 2.928 124 T HA 0.728 5.078 4.350 0.000 0.000 0.284 124 T C -0.303 174.576 174.700 0.299 0.000 1.008 124 T CA -0.637 61.494 62.100 0.051 0.000 1.057 124 T CB 1.805 70.706 68.868 0.055 0.000 1.018 124 T HN 0.910 nan 8.240 nan 0.000 0.493 125 L N 1.878 123.293 121.223 0.320 0.000 2.386 125 L HA 0.768 5.108 4.340 0.000 0.000 0.271 125 L C -1.031 175.996 176.870 0.262 0.000 0.993 125 L CA -0.369 54.661 54.840 0.318 0.000 0.819 125 L CB 2.209 44.476 42.059 0.347 0.000 1.294 125 L HN 1.047 nan 8.230 nan 0.000 0.414 126 T N 3.834 118.489 114.554 0.167 0.000 2.912 126 T HA 0.371 4.721 4.350 0.000 0.000 0.299 126 T C -1.096 173.653 174.700 0.083 0.000 1.052 126 T CA -0.611 61.591 62.100 0.170 0.000 0.996 126 T CB 1.918 70.858 68.868 0.120 0.000 1.070 126 T HN 0.485 nan 8.240 nan 0.000 0.465 127 L N 3.079 124.368 121.223 0.109 0.000 2.260 127 L HA 0.550 4.891 4.340 0.000 0.000 0.289 127 L C -0.350 176.548 176.870 0.047 0.000 1.057 127 L CA 0.076 54.944 54.840 0.045 0.000 0.811 127 L CB 0.335 42.438 42.059 0.072 0.000 1.184 127 L HN 0.731 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.412 120.400 0.021 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.514 32.500 0.024 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543