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 3qd6_1_S DATA FIRST_RESID 21 DATA SEQUENCE EPPTAcREKQ YLINSQccSL cQPGQKLVSD cTEFTETEcL PcGESEFLDT DATA SEQUENCE WNRETHcHQH KYcDPNLGLR VQQKGTSETD TIcTcEEGWH cTSEAcEScV DATA SEQUENCE LHRScXXXXX XKQIATGVSD TIcEP 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.595 176.600 -0.009 0.000 1.382 21 E CA 0.000 56.395 56.400 -0.007 0.000 0.976 21 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 22 P HA 0.359 nan 4.420 nan 0.000 0.276 22 P C -2.661 174.631 177.300 -0.013 0.000 1.244 22 P CA -1.236 61.857 63.100 -0.012 0.000 0.801 22 P CB 0.424 32.116 31.700 -0.012 0.000 1.006 23 P HA 0.044 nan 4.420 nan 0.000 0.263 23 P C 0.451 177.740 177.300 -0.018 0.000 1.345 23 P CA 0.348 63.437 63.100 -0.017 0.000 1.119 23 P CB -0.279 31.409 31.700 -0.020 0.000 1.363 24 T N 1.802 116.346 114.554 -0.016 0.000 3.418 24 T HA 0.537 4.887 4.350 -0.000 0.000 0.239 24 T C 0.047 174.737 174.700 -0.017 0.000 0.905 24 T CA -0.104 61.987 62.100 -0.016 0.000 0.929 24 T CB -0.905 67.955 68.868 -0.013 0.000 1.121 24 T HN 0.360 nan 8.240 nan 0.000 0.608 25 A N 0.049 122.857 122.820 -0.020 0.000 2.590 25 A HA 0.548 4.868 4.320 -0.000 0.000 0.294 25 A C 0.161 177.731 177.584 -0.023 0.000 1.046 25 A CA -0.982 51.043 52.037 -0.019 0.000 0.684 25 A CB 0.182 19.173 19.000 -0.015 0.000 1.279 25 A HN 0.482 nan 8.150 nan 0.000 0.415 26 c N 0.548 119.135 118.600 -0.022 0.000 2.776 26 c HA 0.463 5.033 4.570 -0.000 0.000 0.300 26 c C 1.491 175.566 174.090 -0.026 0.000 1.462 26 c CA -0.420 55.895 56.329 -0.024 0.000 2.246 26 c CB -0.394 42.107 42.510 -0.014 0.000 2.203 26 c HN 0.936 nan 8.230 nan 0.000 0.701 27 R N 0.275 120.756 120.500 -0.031 0.000 2.517 27 R HA 0.211 4.551 4.340 -0.000 0.000 0.250 27 R C 1.350 177.614 176.300 -0.061 0.000 1.213 27 R CA -0.572 55.498 56.100 -0.049 0.000 1.146 27 R CB 0.390 30.652 30.300 -0.063 0.000 1.279 27 R HN 0.683 nan 8.270 nan 0.000 0.597 28 E N 1.380 121.524 120.200 -0.093 0.000 2.012 28 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 28 E C 0.271 176.775 176.600 -0.160 0.000 1.007 28 E CA 1.608 57.936 56.400 -0.119 0.000 0.816 28 E CB -0.041 29.566 29.700 -0.155 0.000 0.762 28 E HN 0.399 nan 8.360 nan 0.000 0.451 29 K N 1.325 121.567 120.400 -0.263 0.000 3.001 29 K HA 0.198 4.518 4.320 -0.000 0.000 0.257 29 K C -0.023 176.498 176.600 -0.132 0.000 1.290 29 K CA -0.012 56.060 56.287 -0.358 0.000 1.252 29 K CB 0.513 32.462 32.500 -0.919 0.000 1.656 29 K HN 0.044 nan 8.250 nan 0.000 0.351 30 Q N 0.867 120.663 119.800 -0.007 0.000 3.093 30 Q HA 0.448 4.788 4.340 -0.000 0.000 0.330 30 Q C -1.583 174.576 176.000 0.264 0.000 0.947 30 Q CA -1.351 54.529 55.803 0.128 0.000 0.801 30 Q CB 2.075 30.850 28.738 0.061 0.000 1.470 30 Q HN 0.496 nan 8.270 nan 0.000 0.498 31 Y N -1.343 118.957 120.300 -0.001 0.000 2.264 31 Y HA 0.394 4.944 4.550 -0.000 0.000 0.315 31 Y C -1.991 173.911 175.900 0.004 0.000 1.262 31 Y CA -0.907 57.197 58.100 0.006 0.000 1.176 31 Y CB 0.079 38.552 38.460 0.021 0.000 1.283 31 Y HN 0.600 nan 8.280 nan 0.000 0.405 32 L N 6.339 127.497 121.223 -0.108 0.000 2.455 32 L HA 0.528 4.868 4.340 -0.000 0.000 0.272 32 L C -1.081 175.637 176.870 -0.253 0.000 1.174 32 L CA -0.188 54.542 54.840 -0.183 0.000 0.869 32 L CB 0.458 42.469 42.059 -0.078 0.000 1.130 32 L HN 0.751 nan 8.230 nan 0.000 0.474 33 I N 5.031 125.423 120.570 -0.297 0.000 2.702 33 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 33 I C -0.634 175.388 176.117 -0.158 0.000 1.342 33 I CA -0.397 60.762 61.300 -0.234 0.000 1.063 33 I CB 1.531 39.319 38.000 -0.353 0.000 1.331 33 I HN 0.753 nan 8.210 nan 0.000 0.427 34 N N 3.130 121.777 118.700 -0.088 0.000 2.814 34 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 34 N C 0.308 175.786 175.510 -0.054 0.000 1.089 34 N CA 1.223 54.240 53.050 -0.056 0.000 0.682 34 N CB -1.073 37.386 38.487 -0.048 0.000 0.970 34 N HN 0.606 nan 8.380 nan 0.000 0.554 35 S N -1.766 113.901 115.700 -0.055 0.000 3.549 35 S HA -0.277 4.193 4.470 -0.000 0.000 0.366 35 S C 0.026 174.593 174.600 -0.056 0.000 1.012 35 S CA 1.637 59.809 58.200 -0.047 0.000 1.141 35 S CB -0.612 62.569 63.200 -0.030 0.000 0.910 35 S HN 0.743 nan 8.310 nan 0.000 0.471 36 Q N -0.414 119.336 119.800 -0.084 0.000 2.281 36 Q HA 0.522 4.862 4.340 -0.000 0.000 0.263 36 Q C -0.978 174.938 176.000 -0.139 0.000 0.989 36 Q CA -0.422 55.327 55.803 -0.090 0.000 0.852 36 Q CB 1.268 29.962 28.738 -0.075 0.000 1.337 36 Q HN 0.372 nan 8.270 nan 0.000 0.418 37 c N 3.108 121.640 118.600 -0.114 0.000 2.514 37 c HA 0.723 5.293 4.570 -0.000 0.000 0.392 37 c C 0.240 174.261 174.090 -0.116 0.000 1.294 37 c CA -0.401 55.854 56.329 -0.125 0.000 1.957 37 c CB -0.739 41.730 42.510 -0.068 0.000 2.541 37 c HN 0.856 nan 8.230 nan 0.000 0.569 38 c N 1.873 120.379 118.600 -0.157 0.000 2.822 38 c HA 0.723 5.293 4.570 -0.000 0.000 0.341 38 c C 0.278 174.507 174.090 0.232 0.000 1.301 38 c CA -0.489 55.843 56.329 0.004 0.000 1.706 38 c CB 1.617 44.100 42.510 -0.046 0.000 2.178 38 c HN 0.921 nan 8.230 nan 0.000 0.481 39 S N 0.744 116.605 115.700 0.267 0.000 2.541 39 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 39 S C -0.391 174.371 174.600 0.269 0.000 1.196 39 S CA -0.467 57.873 58.200 0.233 0.000 1.062 39 S CB 0.505 63.805 63.200 0.166 0.000 1.009 39 S HN 0.455 nan 8.310 nan 0.000 0.502 40 L N 0.997 122.351 121.223 0.219 0.000 2.479 40 L HA 0.344 4.684 4.340 -0.000 0.000 0.248 40 L C -0.046 176.965 176.870 0.234 0.000 1.205 40 L CA -0.740 54.168 54.840 0.113 0.000 0.817 40 L CB 0.347 42.528 42.059 0.204 0.000 1.162 40 L HN 0.644 nan 8.230 nan 0.000 0.486 41 c N 0.368 119.002 118.600 0.056 0.000 2.405 41 c HA 0.307 4.877 4.570 -0.000 0.000 0.365 41 c C 0.246 174.159 174.090 -0.294 0.000 1.233 41 c CA -0.815 55.476 56.329 -0.062 0.000 2.230 41 c CB 0.829 43.257 42.510 -0.137 0.000 2.443 41 c HN 0.731 nan 8.230 nan 0.000 0.556 42 Q N 2.314 121.726 119.800 -0.646 0.000 2.354 42 Q HA 0.333 4.673 4.340 -0.000 0.000 0.244 42 Q C -2.700 172.828 176.000 -0.786 0.000 0.969 42 Q CA -1.373 53.604 55.803 -1.376 0.000 0.885 42 Q CB -0.104 27.915 28.738 -1.198 0.000 1.241 42 Q HN 0.406 nan 8.270 nan 0.000 0.461 43 P HA -0.054 nan 4.420 nan 0.000 0.258 43 P C 0.411 177.553 177.300 -0.263 0.000 1.172 43 P CA 1.815 64.685 63.100 -0.384 0.000 0.762 43 P CB 0.268 31.802 31.700 -0.277 0.000 0.764 44 G N 2.383 111.071 108.800 -0.186 0.000 2.231 44 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.206 44 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.206 44 G C -0.189 174.626 174.900 -0.142 0.000 0.996 44 G CA -0.451 44.577 45.100 -0.119 0.000 0.645 44 G HN 0.548 nan 8.290 nan 0.000 0.498 45 Q N 0.340 120.025 119.800 -0.192 0.000 2.323 45 Q HA 0.531 4.871 4.340 -0.000 0.000 0.271 45 Q C -0.443 175.451 176.000 -0.178 0.000 1.048 45 Q CA -0.912 54.792 55.803 -0.165 0.000 0.792 45 Q CB 2.008 30.651 28.738 -0.157 0.000 1.280 45 Q HN 0.501 nan 8.270 nan 0.000 0.441 46 K N 1.480 121.786 120.400 -0.157 0.000 2.130 46 K HA 0.492 4.812 4.320 -0.000 0.000 0.268 46 K C -0.557 175.962 176.600 -0.135 0.000 0.983 46 K CA -0.791 55.398 56.287 -0.164 0.000 0.893 46 K CB 1.429 33.827 32.500 -0.170 0.000 1.066 46 K HN 0.543 nan 8.250 nan 0.000 0.450 47 L N 3.489 124.632 121.223 -0.134 0.000 2.456 47 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 47 L C 0.056 176.874 176.870 -0.085 0.000 1.189 47 L CA -0.175 54.605 54.840 -0.100 0.000 0.846 47 L CB 0.893 42.888 42.059 -0.107 0.000 1.111 47 L HN 0.760 nan 8.230 nan 0.000 0.475 48 V N 1.841 121.723 119.914 -0.053 0.000 3.359 48 V HA 0.197 4.317 4.120 -0.000 0.000 0.245 48 V C 0.233 176.315 176.094 -0.019 0.000 1.247 48 V CA 0.749 63.021 62.300 -0.047 0.000 1.145 48 V CB 0.522 32.320 31.823 -0.042 0.000 0.906 48 V HN 0.869 nan 8.190 nan 0.000 0.464 49 S N -0.343 115.361 115.700 0.008 0.000 2.548 49 S HA 0.444 4.914 4.470 -0.000 0.000 0.278 49 S C -1.424 173.217 174.600 0.068 0.000 1.150 49 S CA -0.912 57.306 58.200 0.030 0.000 0.907 49 S CB 1.808 65.021 63.200 0.022 0.000 1.108 49 S HN 0.209 nan 8.310 nan 0.000 0.459 50 D N 1.270 121.723 120.400 0.088 0.000 2.352 50 D HA 0.374 5.014 4.640 -0.000 0.000 0.238 50 D C 0.621 176.976 176.300 0.092 0.000 1.286 50 D CA 0.125 54.204 54.000 0.133 0.000 0.923 50 D CB 0.265 41.123 40.800 0.096 0.000 1.146 50 D HN 0.914 nan 8.370 nan 0.000 0.471 51 c N 0.108 118.758 118.600 0.083 0.000 2.376 51 c HA 0.781 5.351 4.570 -0.000 0.000 0.335 51 c C 0.515 174.623 174.090 0.030 0.000 1.229 51 c CA -0.585 55.780 56.329 0.060 0.000 1.867 51 c CB 0.483 43.038 42.510 0.075 0.000 2.319 51 c HN 0.703 nan 8.230 nan 0.000 0.515 52 T N 0.316 114.900 114.554 0.051 0.000 2.862 52 T HA 0.278 4.628 4.350 -0.000 0.000 0.276 52 T C 0.961 175.706 174.700 0.075 0.000 0.974 52 T CA 0.453 62.590 62.100 0.062 0.000 0.966 52 T CB 0.892 69.812 68.868 0.087 0.000 1.072 52 T HN 0.952 nan 8.240 nan 0.000 0.538 53 E N 0.022 120.281 120.200 0.098 0.000 2.068 53 E HA -0.222 4.128 4.350 -0.000 0.000 0.207 53 E C 1.464 178.066 176.600 0.004 0.000 1.032 53 E CA 1.872 58.305 56.400 0.054 0.000 0.839 53 E CB -0.265 29.515 29.700 0.133 0.000 0.758 53 E HN 0.724 nan 8.360 nan 0.000 0.457 54 F N 0.709 120.658 119.950 -0.002 0.000 2.094 54 F HA -0.013 4.514 4.527 0.000 0.000 0.291 54 F C 1.700 177.504 175.800 0.007 0.000 1.109 54 F CA 1.243 59.244 58.000 0.002 0.000 1.221 54 F CB -0.701 38.300 39.000 0.001 0.000 1.014 54 F HN -0.017 nan 8.300 nan 0.000 0.473 55 T N 1.438 116.121 114.554 0.215 0.000 2.737 55 T HA 0.193 4.543 4.350 -0.000 0.000 0.296 55 T C 0.037 174.788 174.700 0.085 0.000 0.922 55 T CA -0.653 61.520 62.100 0.123 0.000 1.079 55 T CB 0.015 68.939 68.868 0.094 0.000 0.892 55 T HN 0.206 nan 8.240 nan 0.000 0.514 56 E N 2.563 122.805 120.200 0.071 0.000 2.455 56 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 56 E C 0.442 177.089 176.600 0.078 0.000 1.245 56 E CA -0.259 56.182 56.400 0.069 0.000 1.013 56 E CB 0.207 29.946 29.700 0.066 0.000 0.978 56 E HN 0.701 nan 8.360 nan 0.000 0.479 57 T N 1.246 115.861 114.554 0.101 0.000 2.769 57 T HA -0.026 4.324 4.350 -0.000 0.000 0.293 57 T C -0.285 174.460 174.700 0.075 0.000 0.931 57 T CA -0.466 61.703 62.100 0.115 0.000 1.139 57 T CB 0.157 69.144 68.868 0.197 0.000 0.881 57 T HN 0.194 nan 8.240 nan 0.000 0.532 58 E N 4.648 124.880 120.200 0.053 0.000 2.180 58 E HA 0.264 4.614 4.350 -0.000 0.000 0.283 58 E C -0.009 176.595 176.600 0.006 0.000 1.061 58 E CA -0.248 56.168 56.400 0.027 0.000 0.861 58 E CB 0.718 30.430 29.700 0.019 0.000 1.056 58 E HN 0.683 nan 8.360 nan 0.000 0.407 59 c N 2.815 121.409 118.600 -0.010 0.000 2.711 59 c HA 0.736 5.306 4.570 -0.000 0.000 0.410 59 c C 0.060 174.121 174.090 -0.048 0.000 1.553 59 c CA -0.740 55.565 56.329 -0.041 0.000 1.759 59 c CB 1.007 43.482 42.510 -0.058 0.000 2.077 59 c HN 0.691 nan 8.230 nan 0.000 0.483 60 L N 0.707 121.889 121.223 -0.069 0.000 2.666 60 L HA 0.353 4.693 4.340 -0.000 0.000 0.259 60 L C -2.945 173.877 176.870 -0.080 0.000 0.919 60 L CA -1.225 53.576 54.840 -0.065 0.000 0.927 60 L CB 2.390 44.413 42.059 -0.060 0.000 1.423 60 L HN 0.406 nan 8.230 nan 0.000 0.426 61 P HA 0.001 nan 4.420 nan 0.000 0.261 61 P C -0.588 176.671 177.300 -0.067 0.000 1.173 61 P CA -0.034 63.026 63.100 -0.068 0.000 0.760 61 P CB 0.282 31.953 31.700 -0.047 0.000 0.783 62 c N 4.026 122.582 118.600 -0.075 0.000 2.657 62 c HA 0.269 4.838 4.570 -0.000 0.000 0.420 62 c C 1.855 175.916 174.090 -0.048 0.000 1.323 62 c CA 0.382 56.665 56.329 -0.076 0.000 1.894 62 c CB -0.512 41.946 42.510 -0.086 0.000 2.681 62 c HN 0.739 nan 8.230 nan 0.000 0.613 63 G N 1.946 110.717 108.800 -0.048 0.000 2.527 63 G HA2 0.178 4.138 3.960 -0.000 0.000 0.279 63 G HA3 0.178 4.138 3.960 -0.000 0.000 0.279 63 G C -0.086 174.804 174.900 -0.017 0.000 1.374 63 G CA -0.145 44.938 45.100 -0.028 0.000 1.053 63 G HN 0.791 nan 8.290 nan 0.000 0.539 64 E N -1.059 119.143 120.200 0.004 0.000 2.313 64 E HA 0.332 4.682 4.350 -0.000 0.000 0.272 64 E C 0.494 177.112 176.600 0.029 0.000 1.038 64 E CA 0.480 56.903 56.400 0.038 0.000 0.863 64 E CB 1.105 30.832 29.700 0.046 0.000 1.060 64 E HN 0.493 nan 8.360 nan 0.000 0.402 65 S N 1.513 117.270 115.700 0.094 0.000 2.261 65 S HA -0.205 4.265 4.470 -0.000 0.000 0.247 65 S C 0.275 174.673 174.600 -0.337 0.000 1.195 65 S CA 1.495 59.760 58.200 0.107 0.000 1.464 65 S CB -1.004 62.244 63.200 0.079 0.000 1.835 65 S HN 0.697 nan 8.310 nan 0.000 0.598 66 E N 0.659 120.659 120.200 -0.334 0.000 2.446 66 E HA 0.829 5.179 4.350 -0.000 0.000 0.251 66 E C -0.172 176.287 176.600 -0.234 0.000 1.087 66 E CA -0.526 55.714 56.400 -0.267 0.000 0.937 66 E CB 0.980 30.610 29.700 -0.117 0.000 1.254 66 E HN 0.489 nan 8.360 nan 0.000 0.479 67 F N -2.077 117.717 119.950 -0.260 0.000 3.032 67 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 67 F C -2.523 173.200 175.800 -0.129 0.000 1.125 67 F CA -1.104 56.810 58.000 -0.144 0.000 0.873 67 F CB 0.944 39.924 39.000 -0.034 0.000 1.374 67 F HN 0.279 nan 8.300 nan 0.000 0.452 68 L N 2.377 123.382 121.223 -0.363 0.000 2.676 68 L HA 0.284 4.624 4.340 -0.000 0.000 0.262 68 L C -1.376 175.429 176.870 -0.108 0.000 0.965 68 L CA -0.656 53.874 54.840 -0.517 0.000 0.920 68 L CB 1.921 43.736 42.059 -0.408 0.000 1.260 68 L HN 0.732 nan 8.230 nan 0.000 0.422 69 D N 0.421 120.850 120.400 0.048 0.000 2.881 69 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 69 D C 0.115 176.450 176.300 0.059 0.000 1.249 69 D CA -0.113 53.990 54.000 0.173 0.000 0.839 69 D CB 0.819 41.834 40.800 0.359 0.000 1.042 69 D HN 0.347 nan 8.370 nan 0.000 0.475 70 T N -1.279 113.250 114.554 -0.042 0.000 3.033 70 T HA 0.203 4.553 4.350 -0.000 0.000 0.362 70 T C -1.779 172.890 174.700 -0.052 0.000 1.723 70 T CA -0.849 61.252 62.100 0.001 0.000 1.110 70 T CB -0.036 68.866 68.868 0.056 0.000 1.515 70 T HN 0.092 nan 8.240 nan 0.000 0.484 71 W N 5.550 126.827 121.300 -0.038 0.000 2.838 71 W HA 0.241 4.901 4.660 0.000 0.000 0.412 71 W C 1.293 177.756 176.519 -0.094 0.000 1.236 71 W CA 0.052 57.362 57.345 -0.058 0.000 1.501 71 W CB -0.354 29.084 29.460 -0.038 0.000 1.617 71 W HN 0.713 nan 8.180 nan 0.000 0.496 72 N N 1.554 120.239 118.700 -0.024 0.000 2.671 72 N HA 0.666 5.406 4.740 -0.000 0.000 0.303 72 N C 0.261 175.671 175.510 -0.167 0.000 1.277 72 N CA -1.138 51.857 53.050 -0.092 0.000 0.933 72 N CB 1.060 39.455 38.487 -0.154 0.000 1.190 72 N HN 0.380 nan 8.380 nan 0.000 0.600 73 R N -0.840 119.539 120.500 -0.202 0.000 2.569 73 R HA 0.292 4.632 4.340 -0.000 0.000 0.429 73 R C -1.071 175.133 176.300 -0.161 0.000 0.994 73 R CA -0.514 55.417 56.100 -0.281 0.000 1.089 73 R CB -0.198 29.812 30.300 -0.483 0.000 1.420 73 R HN 0.561 nan 8.270 nan 0.000 0.615 74 E N 1.174 121.287 120.200 -0.145 0.000 2.319 74 E HA 0.134 4.484 4.350 -0.000 0.000 0.268 74 E C 0.802 177.334 176.600 -0.113 0.000 1.050 74 E CA 0.025 56.360 56.400 -0.108 0.000 0.878 74 E CB 1.395 31.006 29.700 -0.150 0.000 1.066 74 E HN 0.286 nan 8.360 nan 0.000 0.406 75 T N -0.261 114.249 114.554 -0.074 0.000 3.037 75 T HA 0.129 4.479 4.350 -0.000 0.000 0.251 75 T C 0.006 174.473 174.700 -0.389 0.000 1.079 75 T CA 0.198 62.184 62.100 -0.191 0.000 1.067 75 T CB -0.078 68.688 68.868 -0.171 0.000 0.948 75 T HN 0.387 nan 8.240 nan 0.000 0.496 76 H N -0.488 118.531 119.070 -0.086 0.000 2.600 76 H HA 0.614 5.170 4.556 -0.000 0.000 0.357 76 H C -0.242 174.997 175.328 -0.147 0.000 1.106 76 H CA -0.989 55.008 56.048 -0.084 0.000 1.193 76 H CB 0.988 30.725 29.762 -0.041 0.000 1.594 76 H HN 0.180 nan 8.280 nan 0.000 0.526 77 c N 1.989 120.544 118.600 -0.075 0.000 2.560 77 c HA 0.184 4.754 4.570 -0.000 0.000 0.334 77 c C 0.456 174.457 174.090 -0.149 0.000 1.404 77 c CA -0.385 55.803 56.329 -0.235 0.000 2.410 77 c CB -0.153 42.236 42.510 -0.202 0.000 2.268 77 c HN 0.754 nan 8.230 nan 0.000 0.673 78 H N 0.425 119.293 119.070 -0.337 0.000 2.472 78 H HA 0.361 4.917 4.556 -0.000 0.000 0.335 78 H C -0.092 175.190 175.328 -0.076 0.000 1.136 78 H CA -0.208 55.689 56.048 -0.251 0.000 1.264 78 H CB 0.627 30.118 29.762 -0.451 0.000 1.486 78 H HN 0.610 nan 8.280 nan 0.000 0.517 79 Q N 1.745 121.641 119.800 0.160 0.000 2.259 79 Q HA 0.212 4.552 4.340 -0.000 0.000 0.249 79 Q C -0.558 175.609 176.000 0.278 0.000 0.914 79 Q CA -0.856 55.028 55.803 0.136 0.000 0.904 79 Q CB 0.959 29.746 28.738 0.082 0.000 1.213 79 Q HN 0.503 nan 8.270 nan 0.000 0.428 80 H N 1.974 121.199 119.070 0.258 0.000 3.094 80 H HA -0.012 4.544 4.556 -0.000 0.000 0.320 80 H C 0.071 175.478 175.328 0.131 0.000 1.000 80 H CA 0.312 56.458 56.048 0.163 0.000 1.413 80 H CB 0.452 30.262 29.762 0.079 0.000 1.405 80 H HN 0.626 nan 8.280 nan 0.000 0.586 81 K N 2.436 122.971 120.400 0.225 0.000 2.542 81 K HA -0.084 4.236 4.320 -0.000 0.000 0.276 81 K C -0.750 175.957 176.600 0.178 0.000 0.963 81 K CA 0.274 56.653 56.287 0.153 0.000 0.975 81 K CB 0.318 32.856 32.500 0.064 0.000 0.901 81 K HN 0.486 nan 8.250 nan 0.000 0.506 82 Y N 3.562 123.876 120.300 0.023 0.000 2.335 82 Y HA 0.280 4.830 4.550 0.000 0.000 0.338 82 Y C -0.722 175.166 175.900 -0.021 0.000 0.977 82 Y CA -1.088 57.014 58.100 0.003 0.000 1.114 82 Y CB 1.052 39.516 38.460 0.008 0.000 1.182 82 Y HN 0.580 nan 8.280 nan 0.000 0.463 83 c N 5.744 124.036 118.600 -0.513 0.000 2.694 83 c HA 0.125 4.695 4.570 -0.000 0.000 0.517 83 c C 0.104 173.788 174.090 -0.677 0.000 1.184 83 c CA -1.058 55.005 56.329 -0.444 0.000 1.476 83 c CB -1.874 40.452 42.510 -0.306 0.000 1.743 83 c HN 0.723 nan 8.230 nan 0.000 0.612 84 D N 3.611 123.554 120.400 -0.763 0.000 2.554 84 D HA -0.056 4.584 4.640 -0.000 0.000 0.251 84 D C -0.560 175.559 176.300 -0.302 0.000 1.213 84 D CA -0.923 52.769 54.000 -0.513 0.000 0.900 84 D CB 0.930 41.730 40.800 -0.001 0.000 1.135 84 D HN 0.279 nan 8.370 nan 0.000 0.522 85 P HA -0.157 nan 4.420 nan 0.000 0.220 85 P C 0.846 178.017 177.300 -0.214 0.000 1.148 85 P CA 0.689 63.638 63.100 -0.252 0.000 0.803 85 P CB 0.344 31.929 31.700 -0.192 0.000 0.782 86 N N 0.158 118.792 118.700 -0.110 0.000 2.272 86 N HA -0.078 4.662 4.740 -0.000 0.000 0.185 86 N C 1.776 177.248 175.510 -0.064 0.000 1.014 86 N CA 0.993 54.009 53.050 -0.057 0.000 0.870 86 N CB -0.394 38.095 38.487 0.004 0.000 0.975 86 N HN 0.328 nan 8.380 nan 0.000 0.433 87 L N -0.731 120.431 121.223 -0.101 0.000 2.529 87 L HA 0.198 4.538 4.340 -0.000 0.000 0.223 87 L C 0.989 177.755 176.870 -0.173 0.000 1.113 87 L CA 0.168 54.964 54.840 -0.074 0.000 0.861 87 L CB 0.055 42.084 42.059 -0.050 0.000 1.012 87 L HN 0.138 nan 8.230 nan 0.000 0.461 88 G N 0.615 109.172 108.800 -0.405 0.000 2.215 88 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.198 88 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.198 88 G C -0.508 174.054 174.900 -0.564 0.000 1.047 88 G CA -0.422 44.179 45.100 -0.833 0.000 0.747 88 G HN 0.058 nan 8.290 nan 0.000 0.495 89 L N -0.437 120.552 121.223 -0.391 0.000 2.299 89 L HA 1.009 5.349 4.340 -0.000 0.000 0.268 89 L C 0.754 177.449 176.870 -0.292 0.000 1.012 89 L CA -1.032 53.634 54.840 -0.289 0.000 0.816 89 L CB 1.415 43.341 42.059 -0.220 0.000 1.355 89 L HN 0.560 nan 8.230 nan 0.000 0.457 90 R N -1.457 118.908 120.500 -0.225 0.000 2.663 90 R HA 0.612 4.952 4.340 -0.000 0.000 0.267 90 R C -1.793 174.410 176.300 -0.162 0.000 1.038 90 R CA -0.930 55.051 56.100 -0.198 0.000 0.886 90 R CB 0.998 31.194 30.300 -0.173 0.000 1.249 90 R HN 0.142 nan 8.270 nan 0.000 0.463 91 V N 3.298 123.122 119.914 -0.151 0.000 2.393 91 V HA -0.048 4.072 4.120 -0.000 0.000 0.257 91 V C 1.193 177.225 176.094 -0.104 0.000 1.040 91 V CA 0.151 62.373 62.300 -0.129 0.000 1.097 91 V CB 0.559 32.312 31.823 -0.116 0.000 1.101 91 V HN 0.780 nan 8.190 nan 0.000 0.479 92 Q N 3.214 122.956 119.800 -0.098 0.000 2.083 92 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 92 Q C 0.862 176.816 176.000 -0.077 0.000 0.969 92 Q CA 1.392 57.149 55.803 -0.077 0.000 0.838 92 Q CB 0.324 29.023 28.738 -0.065 0.000 0.900 92 Q HN 0.852 nan 8.270 nan 0.000 0.436 93 Q N 0.465 120.208 119.800 -0.095 0.000 2.275 93 Q HA 0.235 4.575 4.340 -0.000 0.000 0.258 93 Q C -1.020 174.893 176.000 -0.144 0.000 0.960 93 Q CA -0.381 55.361 55.803 -0.102 0.000 0.801 93 Q CB 1.450 30.134 28.738 -0.090 0.000 1.302 93 Q HN -0.054 nan 8.270 nan 0.000 0.433 94 K N 0.741 121.053 120.400 -0.148 0.000 2.168 94 K HA 0.219 4.539 4.320 -0.000 0.000 0.244 94 K C 0.249 176.664 176.600 -0.307 0.000 1.065 94 K CA 0.693 56.852 56.287 -0.213 0.000 0.808 94 K CB 0.210 32.614 32.500 -0.160 0.000 1.080 94 K HN 0.702 nan 8.250 nan 0.000 0.526 95 G N 0.394 108.879 108.800 -0.525 0.000 2.566 95 G HA2 0.374 4.334 3.960 -0.000 0.000 0.311 95 G HA3 0.374 4.334 3.960 -0.000 0.000 0.311 95 G C -0.346 174.397 174.900 -0.262 0.000 1.322 95 G CA -0.559 44.170 45.100 -0.618 0.000 0.969 95 G HN 0.565 nan 8.290 nan 0.000 0.490 96 T N -1.488 113.049 114.554 -0.028 0.000 2.867 96 T HA 0.399 4.749 4.350 -0.000 0.000 0.286 96 T C 1.701 176.537 174.700 0.226 0.000 1.022 96 T CA 0.377 62.529 62.100 0.087 0.000 0.933 96 T CB 1.090 69.978 68.868 0.032 0.000 1.280 96 T HN 0.893 nan 8.240 nan 0.000 0.566 97 S N -0.655 115.137 115.700 0.153 0.000 2.720 97 S HA 0.087 4.557 4.470 -0.000 0.000 0.222 97 S C 0.679 175.379 174.600 0.166 0.000 0.958 97 S CA 0.153 58.442 58.200 0.148 0.000 0.943 97 S CB -0.907 62.326 63.200 0.055 0.000 0.779 97 S HN 0.903 nan 8.310 nan 0.000 0.526 98 E N -0.138 120.177 120.200 0.192 0.000 2.858 98 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 98 E C -0.391 176.332 176.600 0.205 0.000 0.952 98 E CA -0.284 56.233 56.400 0.194 0.000 1.294 98 E CB 0.217 29.946 29.700 0.049 0.000 1.048 98 E HN 0.451 nan 8.360 nan 0.000 0.485 99 T N -1.695 112.920 114.554 0.100 0.000 3.105 99 T HA 0.312 4.662 4.350 -0.000 0.000 0.321 99 T C -1.087 173.254 174.700 -0.598 0.000 1.135 99 T CA -0.838 61.170 62.100 -0.153 0.000 1.053 99 T CB 2.115 70.926 68.868 -0.095 0.000 1.133 99 T HN -0.035 nan 8.240 nan 0.000 0.463 100 D N 1.668 121.466 120.400 -1.004 0.000 2.360 100 D HA 0.412 5.052 4.640 -0.000 0.000 0.242 100 D C 0.459 176.487 176.300 -0.454 0.000 1.184 100 D CA 0.315 53.693 54.000 -1.038 0.000 0.930 100 D CB 0.995 41.337 40.800 -0.763 0.000 1.161 100 D HN 0.620 nan 8.370 nan 0.000 0.447 101 T N 1.614 115.956 114.554 -0.353 0.000 2.856 101 T HA 0.249 4.599 4.350 -0.000 0.000 0.306 101 T C -0.010 174.586 174.700 -0.173 0.000 1.062 101 T CA -0.227 61.702 62.100 -0.286 0.000 1.083 101 T CB 0.332 69.054 68.868 -0.243 0.000 0.984 101 T HN 0.165 nan 8.240 nan 0.000 0.542 102 I N 1.784 122.268 120.570 -0.144 0.000 2.389 102 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 102 I C 0.132 176.194 176.117 -0.092 0.000 0.999 102 I CA -0.488 60.752 61.300 -0.099 0.000 1.129 102 I CB 0.958 38.908 38.000 -0.084 0.000 1.288 102 I HN 0.683 nan 8.210 nan 0.000 0.444 103 c N 4.251 122.804 118.600 -0.078 0.000 2.345 103 c HA 0.923 5.493 4.570 -0.000 0.000 0.370 103 c C 0.666 174.716 174.090 -0.066 0.000 1.209 103 c CA -0.178 56.098 56.329 -0.087 0.000 2.133 103 c CB 1.719 44.171 42.510 -0.096 0.000 2.293 103 c HN 0.936 nan 8.230 nan 0.000 0.544 104 T N -2.057 112.452 114.554 -0.075 0.000 2.830 104 T HA 0.414 4.764 4.350 -0.000 0.000 0.322 104 T C -0.575 174.082 174.700 -0.071 0.000 1.501 104 T CA -0.622 61.449 62.100 -0.048 0.000 1.036 104 T CB -0.101 68.748 68.868 -0.031 0.000 1.379 104 T HN 0.750 nan 8.240 nan 0.000 0.493 105 c N 1.597 120.178 118.600 -0.032 0.000 2.705 105 c HA 0.458 5.028 4.570 -0.000 0.000 0.365 105 c C 1.123 175.148 174.090 -0.109 0.000 1.353 105 c CA -0.407 55.885 56.329 -0.061 0.000 2.339 105 c CB -0.391 42.153 42.510 0.056 0.000 2.576 105 c HN 0.811 nan 8.230 nan 0.000 0.716 106 E N 1.054 121.104 120.200 -0.251 0.000 2.349 106 E HA 0.153 4.503 4.350 -0.000 0.000 0.262 106 E C 0.008 176.616 176.600 0.013 0.000 1.088 106 E CA -0.053 56.191 56.400 -0.260 0.000 0.899 106 E CB 0.662 29.959 29.700 -0.673 0.000 1.044 106 E HN 0.743 nan 8.360 nan 0.000 0.420 107 E N -0.026 120.210 120.200 0.061 0.000 2.415 107 E HA 0.225 4.575 4.350 -0.000 0.000 0.260 107 E C 0.561 177.298 176.600 0.228 0.000 1.016 107 E CA 0.401 56.889 56.400 0.146 0.000 0.924 107 E CB 0.047 29.810 29.700 0.105 0.000 0.961 107 E HN 0.662 nan 8.360 nan 0.000 0.459 108 G N 2.700 111.584 108.800 0.140 0.000 2.179 108 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 108 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 108 G C -0.742 173.777 174.900 -0.635 0.000 0.990 108 G CA -0.173 44.863 45.100 -0.107 0.000 0.646 108 G HN 0.508 nan 8.290 nan 0.000 0.517 109 W N 0.319 121.159 121.300 -0.766 0.000 2.902 109 W HA 0.824 5.484 4.660 -0.000 0.000 0.346 109 W C 0.368 176.618 176.519 -0.448 0.000 1.139 109 W CA -0.495 56.460 57.345 -0.650 0.000 1.139 109 W CB 0.905 30.159 29.460 -0.344 0.000 1.439 109 W HN 0.486 nan 8.180 nan 0.000 0.558 110 H N -1.870 117.264 119.070 0.107 0.000 2.977 110 H HA 0.719 5.275 4.556 0.000 0.000 0.350 110 H C -0.783 174.629 175.328 0.141 0.000 1.238 110 H CA -1.481 54.682 56.048 0.191 0.000 1.124 110 H CB 0.172 30.106 29.762 0.287 0.000 1.866 110 H HN 0.369 nan 8.280 nan 0.000 0.550 111 c N 0.926 119.716 118.600 0.316 0.000 2.604 111 c HA 0.296 4.866 4.570 -0.000 0.000 0.396 111 c C 1.365 175.608 174.090 0.256 0.000 1.282 111 c CA 0.051 56.505 56.329 0.209 0.000 2.292 111 c CB 0.595 43.183 42.510 0.129 0.000 2.633 111 c HN 0.958 nan 8.230 nan 0.000 0.620 112 T N 0.064 114.717 114.554 0.166 0.000 3.069 112 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 112 T C 0.436 175.188 174.700 0.088 0.000 1.053 112 T CA 0.493 62.678 62.100 0.141 0.000 0.964 112 T CB 0.020 68.953 68.868 0.109 0.000 1.005 112 T HN 0.759 nan 8.240 nan 0.000 0.532 113 S N 0.175 115.921 115.700 0.078 0.000 2.579 113 S HA 0.335 4.805 4.470 -0.000 0.000 0.272 113 S C 0.504 175.132 174.600 0.048 0.000 1.141 113 S CA -0.682 57.549 58.200 0.052 0.000 0.843 113 S CB 2.120 65.346 63.200 0.043 0.000 1.122 113 S HN 0.208 nan 8.310 nan 0.000 0.468 114 E N 1.584 121.805 120.200 0.035 0.000 2.204 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 114 E C 1.575 178.193 176.600 0.029 0.000 0.989 114 E CA 1.240 57.658 56.400 0.030 0.000 0.824 114 E CB -0.235 29.478 29.700 0.022 0.000 0.756 114 E HN 0.676 nan 8.360 nan 0.000 0.477 115 A N 0.289 123.126 122.820 0.028 0.000 2.072 115 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 115 A C 1.130 178.729 177.584 0.025 0.000 1.156 115 A CA 0.589 52.641 52.037 0.024 0.000 0.701 115 A CB -0.449 18.565 19.000 0.023 0.000 0.816 115 A HN 0.481 nan 8.150 nan 0.000 0.458 116 c N -0.446 118.174 118.600 0.032 0.000 3.443 116 c HA -0.123 4.447 4.570 -0.000 0.000 0.300 116 c C 0.991 175.094 174.090 0.021 0.000 1.072 116 c CA 0.764 57.114 56.329 0.034 0.000 2.449 116 c CB -2.567 39.962 42.510 0.031 0.000 1.474 116 c HN 0.790 nan 8.230 nan 0.000 0.523 117 E N 0.933 121.148 120.200 0.026 0.000 2.340 117 E HA 0.173 4.523 4.350 -0.000 0.000 0.198 117 E C 0.766 177.375 176.600 0.014 0.000 0.961 117 E CA 0.928 57.339 56.400 0.018 0.000 0.905 117 E CB 0.431 30.146 29.700 0.024 0.000 0.884 117 E HN 0.896 nan 8.360 nan 0.000 0.491 118 S N -1.031 114.686 115.700 0.028 0.000 2.546 118 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 118 S C -0.695 173.937 174.600 0.053 0.000 1.121 118 S CA -1.133 57.085 58.200 0.030 0.000 0.887 118 S CB 1.534 64.759 63.200 0.041 0.000 1.094 118 S HN 0.108 nan 8.310 nan 0.000 0.474 119 c N 2.174 120.807 118.600 0.056 0.000 2.391 119 c HA 0.809 5.379 4.570 -0.000 0.000 0.339 119 c C 1.501 175.692 174.090 0.169 0.000 1.205 119 c CA -0.335 56.056 56.329 0.103 0.000 1.937 119 c CB 0.932 43.490 42.510 0.080 0.000 2.341 119 c HN 0.858 nan 8.230 nan 0.000 0.516 120 V N 1.489 121.373 119.914 -0.049 0.000 4.628 120 V HA 0.543 4.663 4.120 -0.000 0.000 0.179 120 V C -0.546 175.201 176.094 -0.578 0.000 1.095 120 V CA -0.277 61.868 62.300 -0.259 0.000 1.467 120 V CB 0.001 31.641 31.823 -0.304 0.000 2.058 120 V HN 0.602 nan 8.190 nan 0.000 0.397 121 L N 0.696 121.330 121.223 -0.980 0.000 3.141 121 L HA 0.323 4.663 4.340 -0.000 0.000 0.254 121 L C -0.879 175.842 176.870 -0.249 0.000 0.951 121 L CA -0.232 54.125 54.840 -0.806 0.000 1.138 121 L CB 0.516 42.087 42.059 -0.814 0.000 1.685 121 L HN 0.750 nan 8.230 nan 0.000 0.556 122 H N 4.120 123.227 119.070 0.062 0.000 3.221 122 H HA -0.073 4.483 4.556 0.000 0.000 0.272 122 H C 0.771 176.155 175.328 0.094 0.000 0.865 122 H CA 0.517 56.724 56.048 0.265 0.000 1.419 122 H CB 0.313 30.150 29.762 0.125 0.000 1.377 122 H HN 0.377 nan 8.280 nan 0.000 0.535 123 R N 2.755 123.386 120.500 0.218 0.000 2.347 123 R HA 0.244 4.584 4.340 -0.000 0.000 0.304 123 R C -0.166 176.163 176.300 0.048 0.000 1.072 123 R CA -0.439 55.715 56.100 0.089 0.000 0.980 123 R CB 1.117 31.448 30.300 0.052 0.000 0.986 123 R HN 0.364 nan 8.270 nan 0.000 0.448 124 S N 1.788 117.503 115.700 0.025 0.000 2.707 124 S HA 0.704 5.174 4.470 -0.000 0.000 0.276 124 S C -0.227 174.373 174.600 0.001 0.000 1.179 124 S CA 0.033 58.240 58.200 0.012 0.000 0.992 124 S CB 0.550 63.754 63.200 0.006 0.000 1.030 124 S HN 0.928 nan 8.310 nan 0.000 0.554 133 Q N 2.353 122.130 119.800 -0.038 0.000 2.344 133 Q HA 0.298 4.638 4.340 -0.000 0.000 0.253 133 Q C -0.169 175.794 176.000 -0.063 0.000 1.050 133 Q CA -0.419 55.358 55.803 -0.044 0.000 0.912 133 Q CB 0.529 29.243 28.738 -0.041 0.000 1.258 133 Q HN 0.491 nan 8.270 nan 0.000 0.443 134 I N 3.204 123.735 120.570 -0.064 0.000 2.880 134 I HA -0.057 4.113 4.170 -0.000 0.000 0.296 134 I C 0.153 176.190 176.117 -0.133 0.000 1.220 134 I CA 0.173 61.416 61.300 -0.095 0.000 1.435 134 I CB 0.516 38.472 38.000 -0.074 0.000 1.339 134 I HN 0.843 nan 8.210 nan 0.000 0.583 135 A N 4.545 127.221 122.820 -0.239 0.000 2.267 135 A HA 0.495 4.815 4.320 -0.000 0.000 0.271 135 A C 0.563 178.013 177.584 -0.223 0.000 1.131 135 A CA 0.301 52.168 52.037 -0.284 0.000 0.818 135 A CB 0.349 19.042 19.000 -0.511 0.000 1.118 135 A HN 0.844 nan 8.150 nan 0.000 0.501 136 T N -4.565 109.933 114.554 -0.093 0.000 3.641 136 T HA 0.473 4.823 4.350 -0.000 0.000 0.313 136 T C 1.201 175.993 174.700 0.153 0.000 0.952 136 T CA 0.864 62.977 62.100 0.022 0.000 1.004 136 T CB -0.266 68.610 68.868 0.014 0.000 1.209 136 T HN 2.490 nan 8.240 nan 0.000 0.493 137 G N 2.117 111.126 108.800 0.347 0.000 2.934 137 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.231 137 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.231 137 G C 1.161 176.210 174.900 0.248 0.000 1.235 137 G CA 1.188 46.544 45.100 0.426 0.000 0.812 137 G HN 1.610 nan 8.290 nan 0.000 0.521 138 V N -0.166 119.835 119.914 0.145 0.000 3.630 138 V HA 0.559 4.679 4.120 -0.000 0.000 0.273 138 V C 0.916 177.053 176.094 0.072 0.000 1.248 138 V CA 1.544 63.899 62.300 0.092 0.000 1.170 138 V CB -0.670 31.187 31.823 0.056 0.000 0.899 138 V HN 1.834 nan 8.190 nan 0.000 0.457 139 S N -1.773 113.974 115.700 0.079 0.000 2.973 139 S HA 0.604 5.074 4.470 -0.000 0.000 0.317 139 S C -1.145 173.448 174.600 -0.012 0.000 1.196 139 S CA -0.576 57.636 58.200 0.020 0.000 0.894 139 S CB 2.335 65.531 63.200 -0.008 0.000 1.292 139 S HN 0.364 nan 8.310 nan 0.000 0.614 140 D N -0.051 120.300 120.400 -0.082 0.000 2.652 140 D HA 0.513 5.153 4.640 -0.000 0.000 0.285 140 D C -1.261 174.956 176.300 -0.139 0.000 1.173 140 D CA -0.169 53.736 54.000 -0.159 0.000 0.981 140 D CB 2.470 43.139 40.800 -0.219 0.000 1.440 140 D HN 0.785 nan 8.370 nan 0.000 0.485 141 T N 0.253 114.724 114.554 -0.138 0.000 2.910 141 T HA 0.420 4.770 4.350 -0.000 0.000 0.323 141 T C 0.859 175.516 174.700 -0.072 0.000 1.091 141 T CA -0.807 61.231 62.100 -0.103 0.000 0.960 141 T CB -0.128 68.686 68.868 -0.089 0.000 1.024 141 T HN 0.183 nan 8.240 nan 0.000 0.509 142 I N 1.784 122.317 120.570 -0.062 0.000 3.112 142 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 142 I C 1.004 177.100 176.117 -0.036 0.000 1.227 142 I CA -0.673 60.600 61.300 -0.046 0.000 1.369 142 I CB 0.120 38.097 38.000 -0.038 0.000 1.376 142 I HN 0.766 nan 8.210 nan 0.000 0.608 143 c N 2.074 120.657 118.600 -0.029 0.000 3.295 143 c HA 0.685 5.255 4.570 -0.000 0.000 0.341 143 c C -1.264 172.815 174.090 -0.018 0.000 1.418 143 c CA -0.244 56.072 56.329 -0.022 0.000 1.240 143 c CB 1.980 44.478 42.510 -0.021 0.000 1.562 143 c HN 1.028 nan 8.230 nan 0.000 0.457 144 E N 1.039 121.230 120.200 -0.015 0.000 2.381 144 E HA 0.376 4.726 4.350 -0.000 0.000 0.281 144 E C -3.080 173.514 176.600 -0.010 0.000 1.151 144 E CA -0.706 55.687 56.400 -0.012 0.000 0.904 144 E CB -0.944 28.749 29.700 -0.012 0.000 1.234 144 E HN 0.521 nan 8.360 nan 0.000 0.427 145 P HA 0.000 nan 4.420 nan 0.000 0.216 145 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 145 P CB 0.000 31.696 31.700 -0.007 0.000 0.726