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 3fsw_1_D DATA FIRST_RESID 2 DATA SEQUENCE EcSVDIQGND QMQFNTNAIT VDKScKQFTV NLSHPGNLPK NVMGHNWVLS DATA SEQUENCE TAADMQGVVT DGMASGLDKD YLKPDDSRVI AHTKLIGSGE KDSVTFDVSK DATA SEQUENCE LKEGEQYMFF CAAAAHAAAM KGTLTLK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.102 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 2 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 3 c N 2.466 121.039 118.600 -0.046 0.000 4.356 3 c HA -0.173 4.389 4.570 -0.012 0.000 0.296 3 c C 0.404 174.193 174.090 -0.502 0.000 1.424 3 c CA 1.287 57.590 56.329 -0.043 0.000 2.000 3 c CB -3.243 39.236 42.510 -0.051 0.000 1.262 3 c HN 0.666 nan 8.230 nan 0.000 0.789 4 S N -2.528 112.826 115.700 -0.578 0.000 2.588 4 S HA 0.831 5.294 4.470 -0.012 0.000 0.269 4 S C -1.172 173.080 174.600 -0.579 0.000 1.157 4 S CA -0.379 57.266 58.200 -0.925 0.000 0.824 4 S CB 2.272 65.138 63.200 -0.558 0.000 1.126 4 S HN 1.274 nan 8.310 nan 0.000 0.464 5 V N 0.873 120.443 119.914 -0.573 0.000 2.808 5 V HA 0.503 4.616 4.120 -0.012 0.000 0.308 5 V C -1.907 173.998 176.094 -0.314 0.000 1.099 5 V CA -0.625 61.501 62.300 -0.291 0.000 0.920 5 V CB 2.067 33.819 31.823 -0.118 0.000 1.014 5 V HN 1.040 nan 8.190 nan 0.000 0.425 6 D N 6.502 126.774 120.400 -0.215 0.000 2.274 6 D HA 0.526 5.159 4.640 -0.012 0.000 0.239 6 D C -0.433 175.766 176.300 -0.169 0.000 1.104 6 D CA 0.258 54.146 54.000 -0.187 0.000 0.840 6 D CB 1.926 42.652 40.800 -0.123 0.000 1.100 6 D HN 0.403 nan 8.370 nan 0.000 0.477 7 I N 1.443 121.895 120.570 -0.197 0.000 2.646 7 I HA 0.247 4.410 4.170 -0.012 0.000 0.299 7 I C -0.061 176.035 176.117 -0.035 0.000 1.036 7 I CA -0.748 60.455 61.300 -0.160 0.000 1.074 7 I CB 1.967 39.759 38.000 -0.348 0.000 1.258 7 I HN -0.001 nan 8.210 nan 0.000 0.430 8 Q N 2.689 122.522 119.800 0.054 0.000 2.375 8 Q HA 0.665 4.998 4.340 -0.012 0.000 0.271 8 Q C -0.577 175.518 176.000 0.158 0.000 1.074 8 Q CA -0.816 55.043 55.803 0.092 0.000 0.808 8 Q CB 2.811 31.583 28.738 0.057 0.000 1.327 8 Q HN 0.828 nan 8.270 nan 0.000 0.441 9 G N 1.594 110.422 108.800 0.046 0.000 2.530 9 G HA2 0.542 4.495 3.960 -0.012 0.000 0.316 9 G HA3 0.542 4.495 3.960 -0.012 0.000 0.316 9 G C -0.949 173.725 174.900 -0.375 0.000 1.298 9 G CA -0.449 44.486 45.100 -0.274 0.000 0.948 9 G HN 0.636 nan 8.290 nan 0.000 0.486 10 N N 0.211 118.729 118.700 -0.302 0.000 2.619 10 N HA 0.321 5.054 4.740 -0.012 0.000 0.294 10 N C 0.209 175.763 175.510 0.073 0.000 1.279 10 N CA -0.988 51.997 53.050 -0.109 0.000 0.867 10 N CB 1.028 39.505 38.487 -0.017 0.000 1.329 10 N HN 0.153 nan 8.380 nan 0.000 0.557 11 D N -0.781 119.720 120.400 0.169 0.000 2.265 11 D HA -0.114 4.518 4.640 -0.012 0.000 0.208 11 D C 0.322 176.674 176.300 0.086 0.000 0.977 11 D CA 1.423 55.530 54.000 0.178 0.000 0.871 11 D CB -0.051 40.835 40.800 0.143 0.000 0.925 11 D HN 0.532 nan 8.370 nan 0.000 0.485 12 Q N -0.427 119.394 119.800 0.035 0.000 2.228 12 Q HA 0.279 4.611 4.340 -0.012 0.000 0.211 12 Q C 0.515 176.475 176.000 -0.067 0.000 0.890 12 Q CA -0.251 55.546 55.803 -0.010 0.000 0.953 12 Q CB 0.004 28.737 28.738 -0.008 0.000 1.053 12 Q HN 0.133 nan 8.270 nan 0.000 0.471 13 M N 0.370 119.916 119.600 -0.089 0.000 2.360 13 M HA -0.333 4.139 4.480 -0.012 0.000 0.202 13 M C -1.407 174.720 176.300 -0.289 0.000 0.390 13 M CA 0.752 55.911 55.300 -0.236 0.000 0.470 13 M CB -0.633 31.779 32.600 -0.313 0.000 1.637 13 M HN 0.281 nan 8.290 nan 0.000 0.885 14 Q N 0.028 119.662 119.800 -0.277 0.000 2.353 14 Q HA 0.593 4.925 4.340 -0.012 0.000 0.268 14 Q C -0.949 174.918 176.000 -0.221 0.000 1.045 14 Q CA -0.792 54.889 55.803 -0.203 0.000 0.811 14 Q CB 1.641 30.337 28.738 -0.070 0.000 1.305 14 Q HN 0.238 nan 8.270 nan 0.000 0.447 15 F N 2.157 122.065 119.950 -0.069 0.000 2.389 15 F HA 0.098 4.617 4.527 -0.013 0.000 0.337 15 F C 1.502 177.322 175.800 0.032 0.000 1.112 15 F CA -0.994 57.013 58.000 0.011 0.000 1.192 15 F CB 0.648 39.755 39.000 0.178 0.000 1.185 15 F HN 0.590 nan 8.300 nan 0.000 0.552 16 N N -0.160 118.695 118.700 0.259 0.000 2.449 16 N HA -0.053 4.680 4.740 -0.012 0.000 0.191 16 N C -0.029 175.567 175.510 0.144 0.000 1.161 16 N CA 0.324 53.461 53.050 0.145 0.000 0.863 16 N CB 0.079 38.617 38.487 0.084 0.000 0.980 16 N HN 0.531 nan 8.380 nan 0.000 0.458 17 T N -1.399 113.284 114.554 0.216 0.000 2.889 17 T HA 0.278 4.621 4.350 -0.012 0.000 0.315 17 T C -0.381 174.525 174.700 0.344 0.000 1.291 17 T CA -0.662 61.566 62.100 0.214 0.000 1.028 17 T CB 1.538 70.490 68.868 0.140 0.000 1.235 17 T HN -0.104 nan 8.240 nan 0.000 0.491 18 N N 1.175 120.032 118.700 0.262 0.000 2.454 18 N HA 0.454 5.187 4.740 -0.012 0.000 0.177 18 N C -0.120 175.534 175.510 0.240 0.000 1.049 18 N CA 0.684 53.854 53.050 0.201 0.000 0.887 18 N CB 0.736 39.291 38.487 0.113 0.000 1.095 18 N HN 0.880 nan 8.380 nan 0.000 0.446 19 A N -0.060 122.937 122.820 0.294 0.000 2.549 19 A HA 0.705 5.018 4.320 -0.012 0.000 0.297 19 A C -1.457 176.283 177.584 0.261 0.000 1.061 19 A CA -0.545 51.669 52.037 0.295 0.000 0.690 19 A CB 1.135 20.230 19.000 0.159 0.000 1.287 19 A HN 0.049 nan 8.150 nan 0.000 0.402 20 I N 1.088 121.812 120.570 0.257 0.000 2.533 20 I HA 0.455 4.617 4.170 -0.012 0.000 0.290 20 I C -0.543 175.616 176.117 0.070 0.000 1.056 20 I CA -0.416 60.966 61.300 0.136 0.000 1.057 20 I CB 2.788 40.850 38.000 0.104 0.000 1.240 20 I HN 0.577 nan 8.210 nan 0.000 0.423 21 T N 5.012 119.576 114.554 0.016 0.000 2.779 21 T HA 0.415 4.758 4.350 -0.012 0.000 0.280 21 T C -0.254 174.365 174.700 -0.135 0.000 0.987 21 T CA -0.488 61.595 62.100 -0.028 0.000 0.966 21 T CB 1.749 70.624 68.868 0.010 0.000 0.933 21 T HN 0.160 nan 8.240 nan 0.000 0.442 22 V N 3.747 123.512 119.914 -0.249 0.000 2.385 22 V HA 0.178 4.291 4.120 -0.012 0.000 0.269 22 V C 0.508 176.526 176.094 -0.128 0.000 1.043 22 V CA -0.842 61.223 62.300 -0.392 0.000 0.906 22 V CB 1.072 32.560 31.823 -0.559 0.000 0.995 22 V HN 0.832 nan 8.190 nan 0.000 0.467 23 D N 5.224 125.601 120.400 -0.038 0.000 2.434 23 D HA 0.120 4.752 4.640 -0.012 0.000 0.252 23 D C 1.248 177.547 176.300 -0.001 0.000 1.185 23 D CA 0.721 54.722 54.000 0.001 0.000 0.886 23 D CB 1.497 42.314 40.800 0.029 0.000 1.148 23 D HN 0.642 nan 8.370 nan 0.000 0.483 24 K N 2.384 122.784 120.400 0.001 0.000 2.218 24 K HA -0.184 4.129 4.320 -0.012 0.000 0.205 24 K C 1.969 178.576 176.600 0.011 0.000 1.046 24 K CA 1.982 58.273 56.287 0.007 0.000 0.933 24 K CB -0.941 31.567 32.500 0.013 0.000 0.728 24 K HN 0.618 nan 8.250 nan 0.000 0.454 25 S N -0.916 114.791 115.700 0.011 0.000 2.562 25 S HA 0.046 4.509 4.470 -0.012 0.000 0.221 25 S C 1.027 175.633 174.600 0.010 0.000 0.975 25 S CA 0.126 58.332 58.200 0.010 0.000 0.918 25 S CB -1.140 62.065 63.200 0.008 0.000 0.772 25 S HN 0.519 nan 8.310 nan 0.000 0.531 26 c N 2.794 121.404 118.600 0.016 0.000 2.637 26 c HA 0.302 4.865 4.570 -0.012 0.000 0.418 26 c C 1.888 175.983 174.090 0.008 0.000 1.319 26 c CA -0.424 55.915 56.329 0.017 0.000 1.949 26 c CB 0.468 43.010 42.510 0.054 0.000 2.639 26 c HN 0.679 nan 8.230 nan 0.000 0.594 27 K N 1.556 121.953 120.400 -0.005 0.000 2.021 27 K HA -0.023 4.290 4.320 -0.012 0.000 0.205 27 K C 0.623 177.213 176.600 -0.017 0.000 1.047 27 K CA 1.243 57.525 56.287 -0.008 0.000 0.943 27 K CB 0.115 32.607 32.500 -0.014 0.000 0.725 27 K HN 0.755 nan 8.250 nan 0.000 0.439 28 Q N -0.931 118.840 119.800 -0.048 0.000 2.416 28 Q HA 0.338 4.670 4.340 -0.012 0.000 0.279 28 Q C -1.563 174.357 176.000 -0.132 0.000 1.101 28 Q CA -0.889 54.851 55.803 -0.105 0.000 0.830 28 Q CB 2.055 30.720 28.738 -0.122 0.000 1.402 28 Q HN 0.089 nan 8.270 nan 0.000 0.445 29 F N 0.034 119.663 119.950 -0.536 0.000 2.569 29 F HA 0.460 4.980 4.527 -0.012 0.000 0.312 29 F C -1.119 174.251 175.800 -0.717 0.000 1.109 29 F CA -0.236 57.400 58.000 -0.607 0.000 0.919 29 F CB 2.204 40.794 39.000 -0.683 0.000 1.211 29 F HN 0.323 nan 8.300 nan 0.000 0.446 30 T N 5.021 118.939 114.554 -1.060 0.000 2.841 30 T HA 0.607 4.949 4.350 -0.012 0.000 0.283 30 T C -1.187 173.000 174.700 -0.856 0.000 1.000 30 T CA -0.585 61.073 62.100 -0.738 0.000 0.977 30 T CB 1.730 70.301 68.868 -0.496 0.000 0.979 30 T HN 0.348 nan 8.240 nan 0.000 0.446 31 V N 4.266 123.824 119.914 -0.593 0.000 2.417 31 V HA 0.429 4.542 4.120 -0.012 0.000 0.291 31 V C -0.309 175.512 176.094 -0.456 0.000 1.024 31 V CA -1.022 60.883 62.300 -0.658 0.000 0.861 31 V CB 1.489 32.661 31.823 -1.085 0.000 0.985 31 V HN 0.775 nan 8.190 nan 0.000 0.436 32 N N 4.527 122.993 118.700 -0.390 0.000 2.546 32 N HA 0.396 5.129 4.740 -0.012 0.000 0.238 32 N C -0.894 174.498 175.510 -0.197 0.000 0.984 32 N CA -0.371 52.531 53.050 -0.245 0.000 0.935 32 N CB 2.020 40.384 38.487 -0.205 0.000 1.122 32 N HN 0.532 nan 8.380 nan 0.000 0.510 33 L N 2.205 123.351 121.223 -0.129 0.000 2.289 33 L HA 0.528 4.861 4.340 -0.012 0.000 0.285 33 L C 0.175 177.070 176.870 0.040 0.000 1.049 33 L CA -0.093 54.725 54.840 -0.037 0.000 0.804 33 L CB 0.994 43.081 42.059 0.047 0.000 1.195 33 L HN 0.511 nan 8.230 nan 0.000 0.428 34 S N 2.708 118.452 115.700 0.073 0.000 2.740 34 S HA 0.582 5.044 4.470 -0.012 0.000 0.300 34 S C -0.994 173.723 174.600 0.196 0.000 1.147 34 S CA -0.700 57.572 58.200 0.120 0.000 0.871 34 S CB 1.485 64.728 63.200 0.073 0.000 1.173 34 S HN 0.751 nan 8.310 nan 0.000 0.510 35 H N 1.307 120.444 119.070 0.112 0.000 2.917 35 H HA 0.419 4.968 4.556 -0.012 0.000 0.279 35 H C -2.656 172.731 175.328 0.099 0.000 1.211 35 H CA -2.026 54.108 56.048 0.143 0.000 1.534 35 H CB 1.550 31.409 29.762 0.161 0.000 1.581 35 H HN 0.366 nan 8.280 nan 0.000 0.510 36 P HA 0.029 nan 4.420 nan 0.000 0.230 36 P C 1.036 178.468 177.300 0.221 0.000 1.158 36 P CA 0.462 63.677 63.100 0.191 0.000 0.769 36 P CB 0.331 32.100 31.700 0.114 0.000 0.807 37 G N 0.609 109.649 108.800 0.399 0.000 2.583 37 G HA2 -0.007 3.946 3.960 -0.012 0.000 0.275 37 G HA3 -0.007 3.946 3.960 -0.012 0.000 0.275 37 G C 0.698 175.664 174.900 0.110 0.000 1.342 37 G CA -0.355 44.910 45.100 0.276 0.000 1.030 37 G HN 0.137 nan 8.290 nan 0.000 0.520 38 N N -1.194 117.545 118.700 0.064 0.000 2.181 38 N HA 0.074 4.807 4.740 -0.012 0.000 0.207 38 N C 0.283 175.774 175.510 -0.032 0.000 1.182 38 N CA -0.116 52.934 53.050 0.001 0.000 0.893 38 N CB 0.913 39.410 38.487 0.017 0.000 1.032 38 N HN 0.213 nan 8.380 nan 0.000 0.513 39 L N 3.137 124.350 121.223 -0.016 0.000 2.397 39 L HA 0.304 4.637 4.340 -0.012 0.000 0.271 39 L C -1.946 174.866 176.870 -0.096 0.000 1.148 39 L CA -1.508 53.323 54.840 -0.016 0.000 0.825 39 L CB 0.487 42.581 42.059 0.058 0.000 1.117 39 L HN -0.159 nan 8.230 nan 0.000 0.456 40 P HA 0.069 nan 4.420 nan 0.000 0.274 40 P C -0.238 177.035 177.300 -0.045 0.000 1.256 40 P CA -0.621 62.441 63.100 -0.065 0.000 0.795 40 P CB 0.545 32.227 31.700 -0.029 0.000 1.038 41 K N 1.266 121.647 120.400 -0.032 0.000 2.283 41 K HA -0.139 4.174 4.320 -0.012 0.000 0.202 41 K C 1.145 177.762 176.600 0.029 0.000 1.048 41 K CA 1.467 57.758 56.287 0.006 0.000 0.948 41 K CB -0.623 31.893 32.500 0.028 0.000 0.742 41 K HN 0.317 nan 8.250 nan 0.000 0.458 42 N N 1.579 120.293 118.700 0.024 0.000 2.446 42 N HA -0.113 4.619 4.740 -0.012 0.000 0.179 42 N C 1.678 177.213 175.510 0.041 0.000 1.054 42 N CA 1.166 54.241 53.050 0.041 0.000 0.905 42 N CB 0.290 38.793 38.487 0.026 0.000 0.973 42 N HN 0.258 nan 8.380 nan 0.000 0.448 43 V N -1.511 118.420 119.914 0.029 0.000 3.212 43 V HA 0.361 4.474 4.120 -0.012 0.000 0.244 43 V C 0.688 176.818 176.094 0.059 0.000 1.151 43 V CA 0.542 62.866 62.300 0.039 0.000 1.119 43 V CB -0.104 31.739 31.823 0.035 0.000 0.838 43 V HN 0.168 nan 8.190 nan 0.000 0.470 44 M N 1.574 121.202 119.600 0.046 0.000 4.590 44 M HA 0.583 5.055 4.480 -0.012 0.000 0.545 44 M C -0.040 176.198 176.300 -0.104 0.000 2.120 44 M CA -0.026 55.311 55.300 0.062 0.000 0.513 44 M CB 0.248 32.917 32.600 0.115 0.000 1.450 44 M HN 0.299 nan 8.290 nan 0.000 0.599 45 G N 0.524 109.250 108.800 -0.122 0.000 2.395 45 G HA2 0.585 4.538 3.960 -0.012 0.000 0.283 45 G HA3 0.585 4.538 3.960 -0.012 0.000 0.283 45 G C -0.969 173.799 174.900 -0.220 0.000 1.178 45 G CA -0.169 44.873 45.100 -0.098 0.000 0.837 45 G HN 0.577 nan 8.290 nan 0.000 0.518 46 H N 0.642 119.865 119.070 0.256 0.000 2.690 46 H HA 0.379 4.927 4.556 -0.013 0.000 0.368 46 H C -0.271 175.213 175.328 0.259 0.000 1.150 46 H CA -0.759 55.422 56.048 0.222 0.000 1.174 46 H CB 2.480 32.339 29.762 0.161 0.000 1.684 46 H HN 0.688 nan 8.280 nan 0.000 0.538 47 N N 0.341 119.289 118.700 0.414 0.000 2.701 47 N HA 0.268 5.001 4.740 -0.012 0.000 0.290 47 N C -1.467 174.363 175.510 0.534 0.000 1.338 47 N CA -0.968 52.324 53.050 0.404 0.000 0.799 47 N CB 1.710 40.379 38.487 0.303 0.000 1.491 47 N HN 0.650 nan 8.380 nan 0.000 0.540 48 W N 0.453 121.900 121.300 0.245 0.000 2.619 48 W HA 0.692 5.346 4.660 -0.010 0.000 0.327 48 W C -1.989 174.549 176.519 0.032 0.000 1.027 48 W CA -0.556 56.895 57.345 0.175 0.000 1.233 48 W CB 1.225 30.697 29.460 0.020 0.000 1.370 48 W HN 0.347 nan 8.180 nan 0.000 0.453 49 V N 7.333 126.827 119.914 -0.700 0.000 2.656 49 V HA 0.535 4.648 4.120 -0.012 0.000 0.307 49 V C -1.101 174.209 176.094 -1.307 0.000 1.051 49 V CA -1.033 60.758 62.300 -0.848 0.000 0.893 49 V CB 1.537 32.848 31.823 -0.853 0.000 0.999 49 V HN 0.449 nan 8.190 nan 0.000 0.426 50 L N 4.309 125.020 121.223 -0.853 0.000 2.362 50 L HA 0.944 5.276 4.340 -0.012 0.000 0.275 50 L C -0.102 176.602 176.870 -0.276 0.000 0.998 50 L CA 0.516 54.971 54.840 -0.641 0.000 0.820 50 L CB 1.939 43.629 42.059 -0.614 0.000 1.270 50 L HN 0.985 nan 8.230 nan 0.000 0.415 51 S N 0.920 116.593 115.700 -0.046 0.000 2.636 51 S HA 0.582 5.044 4.470 -0.012 0.000 0.268 51 S C -0.490 174.269 174.600 0.265 0.000 1.159 51 S CA -0.213 58.063 58.200 0.128 0.000 0.815 51 S CB 0.816 64.135 63.200 0.198 0.000 1.130 51 S HN 0.934 nan 8.310 nan 0.000 0.471 52 T N -0.499 114.196 114.554 0.235 0.000 2.903 52 T HA 0.508 4.850 4.350 -0.012 0.000 0.314 52 T C 1.723 176.456 174.700 0.055 0.000 1.078 52 T CA -0.049 62.118 62.100 0.110 0.000 1.114 52 T CB 0.363 69.257 68.868 0.042 0.000 0.987 52 T HN 1.559 nan 8.240 nan 0.000 0.548 53 A N 2.746 125.550 122.820 -0.026 0.000 1.908 53 A HA 0.090 4.403 4.320 -0.012 0.000 0.218 53 A C 2.743 180.307 177.584 -0.032 0.000 1.181 53 A CA 2.074 54.094 52.037 -0.028 0.000 0.627 53 A CB -1.597 17.366 19.000 -0.061 0.000 0.818 53 A HN 1.405 nan 8.150 nan 0.000 0.445 54 A N -0.192 122.607 122.820 -0.035 0.000 1.927 54 A HA -0.249 4.063 4.320 -0.012 0.000 0.220 54 A C 1.639 179.214 177.584 -0.015 0.000 1.185 54 A CA 2.081 54.102 52.037 -0.027 0.000 0.639 54 A CB -0.496 18.490 19.000 -0.023 0.000 0.820 54 A HN 0.496 nan 8.150 nan 0.000 0.451 55 D N -1.650 118.757 120.400 0.011 0.000 2.360 55 D HA 0.081 4.714 4.640 -0.012 0.000 0.210 55 D C 1.660 177.965 176.300 0.008 0.000 1.047 55 D CA 0.428 54.442 54.000 0.023 0.000 0.854 55 D CB -0.022 40.813 40.800 0.058 0.000 0.936 55 D HN 0.587 nan 8.370 nan 0.000 0.514 56 M N 0.574 120.155 119.600 -0.032 0.000 2.065 56 M HA -0.304 4.169 4.480 -0.012 0.000 0.259 56 M C 2.212 178.350 176.300 -0.269 0.000 1.071 56 M CA 1.771 56.961 55.300 -0.184 0.000 1.109 56 M CB 0.092 32.525 32.600 -0.278 0.000 1.313 56 M HN -0.188 nan 8.290 nan 0.000 0.408 57 Q N 0.051 119.734 119.800 -0.196 0.000 2.096 57 Q HA -0.107 4.226 4.340 -0.012 0.000 0.204 57 Q C 1.812 177.748 176.000 -0.106 0.000 0.982 57 Q CA 2.459 58.163 55.803 -0.164 0.000 0.850 57 Q CB -0.933 27.737 28.738 -0.114 0.000 0.901 57 Q HN 0.682 nan 8.270 nan 0.000 0.422 58 G N -0.467 108.294 108.800 -0.065 0.000 2.446 58 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.217 58 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.217 58 G C 1.450 176.344 174.900 -0.011 0.000 1.168 58 G CA 1.107 46.190 45.100 -0.029 0.000 0.771 58 G HN 0.311 nan 8.290 nan 0.000 0.551 59 V N 0.386 120.304 119.914 0.006 0.000 2.295 59 V HA -0.180 3.933 4.120 -0.012 0.000 0.246 59 V C 3.026 179.149 176.094 0.049 0.000 1.049 59 V CA 1.548 63.888 62.300 0.066 0.000 1.024 59 V CB -0.507 31.432 31.823 0.194 0.000 0.648 59 V HN 0.242 nan 8.190 nan 0.000 0.447 60 V N -0.171 119.710 119.914 -0.054 0.000 2.261 60 V HA -0.290 3.823 4.120 -0.012 0.000 0.246 60 V C 2.598 178.677 176.094 -0.024 0.000 1.047 60 V CA 2.759 65.016 62.300 -0.072 0.000 1.015 60 V CB -0.962 30.719 31.823 -0.236 0.000 0.642 60 V HN 0.617 nan 8.190 nan 0.000 0.446 61 T N -0.208 114.323 114.554 -0.039 0.000 2.652 61 T HA -0.205 4.138 4.350 -0.012 0.000 0.267 61 T C 1.605 176.312 174.700 0.012 0.000 1.039 61 T CA 1.858 63.948 62.100 -0.017 0.000 1.153 61 T CB -0.432 68.420 68.868 -0.026 0.000 0.863 61 T HN 0.480 nan 8.240 nan 0.000 0.428 62 D N 0.599 121.008 120.400 0.015 0.000 2.219 62 D HA 0.029 4.662 4.640 -0.012 0.000 0.205 62 D C 2.237 178.564 176.300 0.045 0.000 0.970 62 D CA 0.884 54.899 54.000 0.025 0.000 0.851 62 D CB -0.710 40.102 40.800 0.020 0.000 0.943 62 D HN 0.477 nan 8.370 nan 0.000 0.488 63 G N 0.859 109.700 108.800 0.069 0.000 2.404 63 G HA2 -0.228 3.725 3.960 -0.012 0.000 0.215 63 G HA3 -0.228 3.725 3.960 -0.012 0.000 0.215 63 G C 1.944 176.964 174.900 0.201 0.000 1.174 63 G CA 2.111 47.282 45.100 0.118 0.000 0.780 63 G HN 0.355 nan 8.290 nan 0.000 0.537 64 M N 1.295 121.004 119.600 0.181 0.000 2.088 64 M HA 0.258 4.731 4.480 -0.012 0.000 0.256 64 M C 2.893 179.290 176.300 0.161 0.000 1.071 64 M CA 2.734 58.166 55.300 0.220 0.000 1.097 64 M CB -1.740 30.909 32.600 0.082 0.000 1.315 64 M HN 0.643 nan 8.290 nan 0.000 0.406 65 A N -0.668 122.201 122.820 0.081 0.000 2.070 65 A HA 0.003 4.315 4.320 -0.012 0.000 0.220 65 A C 2.392 179.987 177.584 0.018 0.000 1.159 65 A CA 1.994 54.056 52.037 0.042 0.000 0.656 65 A CB -0.804 18.211 19.000 0.024 0.000 0.800 65 A HN 0.715 nan 8.150 nan 0.000 0.453 66 S N -1.257 114.452 115.700 0.015 0.000 2.470 66 S HA 0.392 4.855 4.470 -0.012 0.000 0.225 66 S C 1.166 175.700 174.600 -0.110 0.000 1.006 66 S CA 0.686 58.867 58.200 -0.033 0.000 0.934 66 S CB -0.356 62.829 63.200 -0.026 0.000 0.778 66 S HN 1.647 nan 8.310 nan 0.000 0.517 67 G N 1.210 109.913 108.800 -0.160 0.000 2.829 67 G HA2 -0.176 3.776 3.960 -0.012 0.000 0.628 67 G HA3 -0.176 3.776 3.960 -0.012 0.000 0.628 67 G C 0.178 174.557 174.900 -0.869 0.000 1.412 67 G CA -0.241 44.617 45.100 -0.403 0.000 0.864 67 G HN 0.300 nan 8.290 nan 0.000 0.544 68 L N 0.218 120.808 121.223 -1.055 0.000 2.089 68 L HA -0.054 4.279 4.340 -0.012 0.000 0.213 68 L C 2.278 178.920 176.870 -0.379 0.000 1.079 68 L CA 3.208 57.561 54.840 -0.812 0.000 0.758 68 L CB -0.854 40.992 42.059 -0.356 0.000 0.891 68 L HN 0.834 nan 8.230 nan 0.000 0.433 69 D N -0.878 119.364 120.400 -0.263 0.000 2.158 69 D HA -0.172 4.461 4.640 -0.012 0.000 0.197 69 D C 1.275 177.504 176.300 -0.119 0.000 0.995 69 D CA 1.230 55.143 54.000 -0.145 0.000 0.846 69 D CB 0.149 40.885 40.800 -0.107 0.000 0.941 69 D HN 0.202 nan 8.370 nan 0.000 0.456 70 K N 0.188 120.498 120.400 -0.149 0.000 2.576 70 K HA 0.157 4.470 4.320 -0.012 0.000 0.209 70 K C -0.350 176.192 176.600 -0.097 0.000 1.049 70 K CA 0.265 56.494 56.287 -0.096 0.000 1.140 70 K CB -0.021 32.434 32.500 -0.075 0.000 0.871 70 K HN 0.179 nan 8.250 nan 0.000 0.479 71 D N 0.199 120.526 120.400 -0.122 0.000 2.751 71 D HA -0.211 4.422 4.640 -0.012 0.000 0.233 71 D C -0.624 175.704 176.300 0.048 0.000 1.149 71 D CA 0.796 54.774 54.000 -0.036 0.000 0.682 71 D CB -1.903 38.918 40.800 0.035 0.000 1.068 71 D HN 0.580 nan 8.370 nan 0.000 0.429 72 Y N -2.786 117.504 120.300 -0.016 0.000 3.491 72 Y HA -0.284 4.260 4.550 -0.010 0.000 0.215 72 Y C 0.466 176.357 175.900 -0.016 0.000 1.219 72 Y CA 0.651 58.742 58.100 -0.014 0.000 1.485 72 Y CB -1.384 37.069 38.460 -0.011 0.000 1.450 72 Y HN 0.374 nan 8.280 nan 0.000 0.603 73 L N 0.116 121.360 121.223 0.035 0.000 2.464 73 L HA 0.307 4.640 4.340 -0.012 0.000 0.266 73 L C 0.167 177.016 176.870 -0.035 0.000 0.965 73 L CA -1.205 53.623 54.840 -0.020 0.000 0.833 73 L CB 2.116 44.076 42.059 -0.166 0.000 1.296 73 L HN 0.038 nan 8.230 nan 0.000 0.405 74 K N 4.594 124.988 120.400 -0.010 0.000 2.430 74 K HA 0.113 4.425 4.320 -0.012 0.000 0.280 74 K C -2.220 174.373 176.600 -0.012 0.000 1.063 74 K CA -0.951 55.332 56.287 -0.007 0.000 1.071 74 K CB 0.502 33.007 32.500 0.009 0.000 0.899 74 K HN 0.150 nan 8.250 nan 0.000 0.473 75 P HA -0.080 nan 4.420 nan 0.000 0.260 75 P C -1.061 176.253 177.300 0.023 0.000 1.172 75 P CA 0.541 63.645 63.100 0.007 0.000 0.760 75 P CB 0.341 32.045 31.700 0.008 0.000 0.773 76 D N 0.048 120.475 120.400 0.045 0.000 2.751 76 D HA -0.194 4.439 4.640 -0.012 0.000 0.233 76 D C 0.029 176.356 176.300 0.045 0.000 1.149 76 D CA 1.072 55.105 54.000 0.055 0.000 0.682 76 D CB -1.243 39.583 40.800 0.044 0.000 1.068 76 D HN 0.443 nan 8.370 nan 0.000 0.429 77 D N 0.284 120.708 120.400 0.040 0.000 2.389 77 D HA 0.044 4.677 4.640 -0.012 0.000 0.263 77 D C 1.143 177.474 176.300 0.052 0.000 1.255 77 D CA 0.513 54.536 54.000 0.039 0.000 0.914 77 D CB 0.594 41.413 40.800 0.033 0.000 1.116 77 D HN 0.159 nan 8.370 nan 0.000 0.502 78 S N 3.486 119.213 115.700 0.044 0.000 2.603 78 S HA 0.003 4.466 4.470 -0.012 0.000 0.220 78 S C 1.448 176.076 174.600 0.045 0.000 0.967 78 S CA 0.015 58.242 58.200 0.045 0.000 0.920 78 S CB 0.083 63.305 63.200 0.037 0.000 0.773 78 S HN 0.476 nan 8.310 nan 0.000 0.529 79 R N 0.583 121.113 120.500 0.049 0.000 2.240 79 R HA 0.211 4.544 4.340 -0.012 0.000 0.203 79 R C -0.226 176.112 176.300 0.064 0.000 1.011 79 R CA 0.189 56.323 56.100 0.057 0.000 1.007 79 R CB -0.054 30.282 30.300 0.059 0.000 0.911 79 R HN 0.288 nan 8.270 nan 0.000 0.468 80 V N 2.087 122.040 119.914 0.065 0.000 2.405 80 V HA 0.031 4.144 4.120 -0.012 0.000 0.264 80 V C 1.526 177.638 176.094 0.029 0.000 1.048 80 V CA 0.146 62.483 62.300 0.061 0.000 0.966 80 V CB 0.972 32.860 31.823 0.108 0.000 1.015 80 V HN 0.204 nan 8.190 nan 0.000 0.477 81 I N 3.597 124.136 120.570 -0.053 0.000 2.233 81 I HA 0.064 4.226 4.170 -0.012 0.000 0.243 81 I C 1.127 177.145 176.117 -0.164 0.000 1.093 81 I CA 1.480 62.695 61.300 -0.142 0.000 1.380 81 I CB 0.117 37.943 38.000 -0.291 0.000 1.067 81 I HN 0.724 nan 8.210 nan 0.000 0.413 82 A N -0.246 122.473 122.820 -0.169 0.000 2.589 82 A HA 0.657 4.970 4.320 -0.012 0.000 0.296 82 A C -1.394 176.242 177.584 0.087 0.000 1.062 82 A CA -0.452 51.546 52.037 -0.064 0.000 0.686 82 A CB 0.880 19.797 19.000 -0.138 0.000 1.282 82 A HN 0.482 nan 8.150 nan 0.000 0.404 83 H N -1.299 117.853 119.070 0.135 0.000 3.046 83 H HA 0.773 5.322 4.556 -0.012 0.000 0.363 83 H C -0.165 175.294 175.328 0.219 0.000 1.203 83 H CA -0.125 56.023 56.048 0.167 0.000 1.169 83 H CB 0.846 30.645 29.762 0.062 0.000 1.851 83 H HN 0.807 nan 8.280 nan 0.000 0.546 84 T N -0.768 114.021 114.554 0.391 0.000 2.824 84 T HA 0.330 4.673 4.350 -0.012 0.000 0.277 84 T C 0.321 175.241 174.700 0.367 0.000 0.975 84 T CA -0.935 61.333 62.100 0.280 0.000 0.966 84 T CB 0.899 69.920 68.868 0.255 0.000 1.054 84 T HN 0.905 nan 8.240 nan 0.000 0.533 85 K N -0.000 120.552 120.400 0.254 0.000 2.118 85 K HA 0.431 4.744 4.320 -0.012 0.000 0.240 85 K C -0.419 176.311 176.600 0.216 0.000 1.035 85 K CA -0.963 55.461 56.287 0.227 0.000 0.899 85 K CB 0.252 32.845 32.500 0.154 0.000 1.085 85 K HN 0.479 nan 8.250 nan 0.000 0.498 86 L N 2.292 123.624 121.223 0.182 0.000 2.319 86 L HA 0.332 4.665 4.340 -0.012 0.000 0.280 86 L C -0.436 176.532 176.870 0.165 0.000 1.099 86 L CA -0.149 54.805 54.840 0.189 0.000 0.828 86 L CB 0.424 42.586 42.059 0.171 0.000 1.150 86 L HN 0.685 nan 8.230 nan 0.000 0.442 87 I N 1.541 122.232 120.570 0.202 0.000 2.892 87 I HA 0.953 5.116 4.170 -0.012 0.000 0.306 87 I C 0.114 176.347 176.117 0.193 0.000 1.078 87 I CA -0.650 60.758 61.300 0.179 0.000 1.032 87 I CB 1.972 40.093 38.000 0.202 0.000 1.229 87 I HN 0.581 nan 8.210 nan 0.000 0.435 88 G N 1.468 110.304 108.800 0.061 0.000 3.016 88 G HA2 0.539 4.492 3.960 -0.012 0.000 0.270 88 G HA3 0.539 4.492 3.960 -0.012 0.000 0.270 88 G C -0.629 174.010 174.900 -0.434 0.000 1.352 88 G CA -0.612 44.399 45.100 -0.149 0.000 1.060 88 G HN 0.937 nan 8.290 nan 0.000 0.538 89 S N -1.310 113.954 115.700 -0.727 0.000 2.552 89 S HA 0.383 4.846 4.470 -0.012 0.000 0.289 89 S C 1.448 175.946 174.600 -0.171 0.000 1.304 89 S CA 0.794 58.653 58.200 -0.569 0.000 1.063 89 S CB 0.755 63.765 63.200 -0.317 0.000 0.848 89 S HN 2.527 nan 8.310 nan 0.000 0.499 90 G N 1.822 110.600 108.800 -0.037 0.000 2.205 90 G HA2 -0.235 3.718 3.960 -0.012 0.000 0.261 90 G HA3 -0.235 3.718 3.960 -0.012 0.000 0.261 90 G C -0.147 174.770 174.900 0.029 0.000 0.980 90 G CA 0.397 45.503 45.100 0.011 0.000 0.632 90 G HN 0.832 nan 8.290 nan 0.000 0.533 91 E N 0.269 120.494 120.200 0.042 0.000 2.254 91 E HA 0.657 5.000 4.350 -0.012 0.000 0.261 91 E C 0.215 176.870 176.600 0.091 0.000 1.051 91 E CA -0.491 55.944 56.400 0.058 0.000 0.902 91 E CB 0.877 30.612 29.700 0.058 0.000 1.168 91 E HN 0.555 nan 8.360 nan 0.000 0.423 92 K N 0.459 120.900 120.400 0.070 0.000 2.532 92 K HA 0.628 4.941 4.320 -0.012 0.000 0.265 92 K C -1.659 174.971 176.600 0.050 0.000 0.948 92 K CA -0.919 55.405 56.287 0.063 0.000 0.842 92 K CB 2.149 34.668 32.500 0.032 0.000 1.392 92 K HN 0.328 nan 8.250 nan 0.000 0.436 93 D N -0.038 120.388 120.400 0.044 0.000 2.655 93 D HA 0.432 5.064 4.640 -0.012 0.000 0.229 93 D C -1.571 174.722 176.300 -0.011 0.000 1.229 93 D CA -0.263 53.756 54.000 0.032 0.000 0.807 93 D CB 2.649 43.494 40.800 0.075 0.000 1.514 93 D HN 0.530 nan 8.370 nan 0.000 0.444 94 S N 0.541 116.222 115.700 -0.032 0.000 2.521 94 S HA 0.671 5.133 4.470 -0.012 0.000 0.295 94 S C -1.292 173.271 174.600 -0.061 0.000 1.098 94 S CA -0.710 57.440 58.200 -0.084 0.000 0.999 94 S CB 1.847 64.981 63.200 -0.108 0.000 1.034 94 S HN 0.360 nan 8.310 nan 0.000 0.483 95 V N 3.122 122.988 119.914 -0.079 0.000 2.604 95 V HA 0.752 4.865 4.120 -0.012 0.000 0.305 95 V C -0.861 175.211 176.094 -0.037 0.000 1.043 95 V CA 0.005 62.302 62.300 -0.004 0.000 0.888 95 V CB 2.001 33.897 31.823 0.122 0.000 0.995 95 V HN 0.947 nan 8.190 nan 0.000 0.429 96 T N 7.718 122.262 114.554 -0.015 0.000 2.861 96 T HA 0.755 5.098 4.350 -0.012 0.000 0.287 96 T C -0.934 173.793 174.700 0.045 0.000 1.003 96 T CA -0.154 61.879 62.100 -0.112 0.000 0.977 96 T CB 1.143 69.920 68.868 -0.153 0.000 0.996 96 T HN 0.679 nan 8.240 nan 0.000 0.448 97 F N -0.767 119.192 119.950 0.015 0.000 2.643 97 F HA 0.706 5.226 4.527 -0.011 0.000 0.314 97 F C -0.828 174.992 175.800 0.032 0.000 1.096 97 F CA -1.445 56.569 58.000 0.024 0.000 0.953 97 F CB 0.818 39.843 39.000 0.042 0.000 1.345 97 F HN 0.203 nan 8.300 nan 0.000 0.468 98 D N 1.407 121.958 120.400 0.251 0.000 2.390 98 D HA 0.166 4.799 4.640 -0.012 0.000 0.249 98 D C 1.184 177.606 176.300 0.204 0.000 1.144 98 D CA -0.088 53.997 54.000 0.141 0.000 0.880 98 D CB 2.223 43.086 40.800 0.104 0.000 1.182 98 D HN 0.469 nan 8.370 nan 0.000 0.451 99 V N 2.312 122.284 119.914 0.098 0.000 2.626 99 V HA -0.219 3.894 4.120 -0.012 0.000 0.252 99 V C 2.336 178.478 176.094 0.081 0.000 1.067 99 V CA 1.945 64.302 62.300 0.095 0.000 1.081 99 V CB -0.513 31.332 31.823 0.036 0.000 0.686 99 V HN 0.623 nan 8.190 nan 0.000 0.468 100 S N -0.282 115.459 115.700 0.069 0.000 2.442 100 S HA -0.187 4.275 4.470 -0.012 0.000 0.236 100 S C 1.971 176.606 174.600 0.057 0.000 1.007 100 S CA 1.210 59.444 58.200 0.056 0.000 0.965 100 S CB -0.400 62.827 63.200 0.045 0.000 0.773 100 S HN 0.474 nan 8.310 nan 0.000 0.504 101 K N 0.709 121.150 120.400 0.068 0.000 2.209 101 K HA 0.234 4.547 4.320 -0.012 0.000 0.204 101 K C 0.796 177.389 176.600 -0.012 0.000 1.048 101 K CA 0.535 56.840 56.287 0.031 0.000 0.940 101 K CB -0.848 31.663 32.500 0.018 0.000 0.729 101 K HN 0.605 nan 8.250 nan 0.000 0.451 102 L N 1.581 122.794 121.223 -0.018 0.000 2.292 102 L HA 0.370 4.703 4.340 -0.012 0.000 0.284 102 L C 0.437 177.378 176.870 0.118 0.000 1.065 102 L CA -0.660 54.158 54.840 -0.038 0.000 0.806 102 L CB 0.845 42.849 42.059 -0.091 0.000 1.175 102 L HN 0.102 nan 8.230 nan 0.000 0.431 103 K N 3.125 123.672 120.400 0.245 0.000 2.249 103 K HA 0.272 4.585 4.320 -0.012 0.000 0.280 103 K C 0.040 176.746 176.600 0.178 0.000 1.033 103 K CA -0.469 55.924 56.287 0.176 0.000 0.946 103 K CB 0.240 32.827 32.500 0.146 0.000 1.005 103 K HN 0.689 nan 8.250 nan 0.000 0.469 104 E N 0.432 120.695 120.200 0.105 0.000 2.376 104 E HA 0.358 4.701 4.350 -0.012 0.000 0.266 104 E C 1.137 177.776 176.600 0.066 0.000 1.009 104 E CA 1.143 57.593 56.400 0.083 0.000 0.902 104 E CB 0.728 30.459 29.700 0.053 0.000 0.972 104 E HN 0.972 nan 8.360 nan 0.000 0.439 105 G N 3.449 112.287 108.800 0.063 0.000 2.420 105 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.221 105 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.221 105 G C 0.342 175.248 174.900 0.009 0.000 1.117 105 G CA 0.168 45.287 45.100 0.032 0.000 0.657 105 G HN 0.608 nan 8.290 nan 0.000 0.512 106 E N 1.685 121.877 120.200 -0.014 0.000 2.480 106 E HA 0.304 4.647 4.350 -0.012 0.000 0.258 106 E C 0.410 176.901 176.600 -0.182 0.000 0.984 106 E CA 0.038 56.338 56.400 -0.167 0.000 0.930 106 E CB 0.193 29.689 29.700 -0.339 0.000 0.936 106 E HN 0.484 nan 8.360 nan 0.000 0.466 107 Q N 4.578 124.271 119.800 -0.179 0.000 2.361 107 Q HA 0.118 4.451 4.340 -0.012 0.000 0.250 107 Q C -1.395 174.517 176.000 -0.147 0.000 1.023 107 Q CA -0.424 55.336 55.803 -0.071 0.000 0.915 107 Q CB 0.379 29.098 28.738 -0.032 0.000 1.238 107 Q HN 0.505 nan 8.270 nan 0.000 0.451 108 Y N 2.039 122.355 120.300 0.028 0.000 2.298 108 Y HA 0.249 4.792 4.550 -0.012 0.000 0.329 108 Y C 0.462 176.388 175.900 0.043 0.000 1.293 108 Y CA -0.584 57.532 58.100 0.027 0.000 1.388 108 Y CB 0.838 39.306 38.460 0.013 0.000 1.309 108 Y HN 0.457 nan 8.280 nan 0.000 0.544 109 M N 3.347 123.071 119.600 0.206 0.000 2.268 109 M HA 0.271 4.744 4.480 -0.012 0.000 0.344 109 M C -0.966 175.423 176.300 0.149 0.000 1.106 109 M CA -0.810 54.581 55.300 0.152 0.000 1.010 109 M CB 0.641 33.345 32.600 0.172 0.000 1.649 109 M HN 0.584 nan 8.290 nan 0.000 0.443 110 F N 2.835 122.766 119.950 -0.031 0.000 2.507 110 F HA 0.959 5.482 4.527 -0.007 0.000 0.327 110 F C -1.290 174.462 175.800 -0.081 0.000 1.068 110 F CA -1.364 56.383 58.000 -0.422 0.000 0.965 110 F CB 1.205 39.789 39.000 -0.694 0.000 1.192 110 F HN 0.512 nan 8.300 nan 0.000 0.476 111 F N 0.477 120.434 119.950 0.011 0.000 2.719 111 F HA 0.506 5.028 4.527 -0.008 0.000 0.309 111 F C -1.391 174.603 175.800 0.323 0.000 1.138 111 F CA -1.951 56.160 58.000 0.186 0.000 0.943 111 F CB 0.287 39.299 39.000 0.019 0.000 1.304 111 F HN 0.836 nan 8.300 nan 0.000 0.445 112 C N 2.273 121.900 119.300 0.545 0.000 2.394 112 C HA 0.733 5.186 4.460 -0.012 0.000 0.362 112 C C 1.345 176.560 174.990 0.375 0.000 1.268 112 C CA 0.427 59.674 59.018 0.382 0.000 1.828 112 C CB -0.422 27.435 27.740 0.195 0.000 2.442 112 C HN 1.030 nan 8.230 nan 0.000 0.549 113 A N 4.978 128.000 122.820 0.337 0.000 2.275 113 A HA 0.522 4.835 4.320 -0.012 0.000 0.212 113 A C 1.327 178.905 177.584 -0.010 0.000 1.201 113 A CA 0.701 52.897 52.037 0.264 0.000 0.843 113 A CB -0.479 18.719 19.000 0.330 0.000 0.873 113 A HN 1.380 nan 8.150 nan 0.000 0.492 114 A N 0.205 122.948 122.820 -0.128 0.000 2.547 114 A HA 0.458 4.771 4.320 -0.012 0.000 0.233 114 A C 0.930 177.984 177.584 -0.884 0.000 1.067 114 A CA 0.214 51.853 52.037 -0.663 0.000 0.763 114 A CB -0.274 18.400 19.000 -0.544 0.000 1.007 114 A HN 1.520 nan 8.150 nan 0.000 0.506 115 A N 1.414 123.415 122.820 -1.365 0.000 2.526 115 A HA 0.505 4.818 4.320 -0.012 0.000 0.267 115 A C 1.429 178.806 177.584 -0.345 0.000 1.095 115 A CA 1.019 52.616 52.037 -0.733 0.000 0.775 115 A CB -1.384 17.294 19.000 -0.537 0.000 1.036 115 A HN 2.710 nan 8.150 nan 0.000 0.510 116 A N 2.196 124.922 122.820 -0.156 0.000 3.028 116 A HA -0.206 4.107 4.320 -0.012 0.000 0.248 116 A C 0.885 178.558 177.584 0.147 0.000 1.316 116 A CA 1.540 53.578 52.037 0.002 0.000 1.003 116 A CB -2.834 16.182 19.000 0.026 0.000 1.148 116 A HN 1.083 nan 8.150 nan 0.000 0.828 117 H N -1.589 117.424 119.070 -0.095 0.000 2.582 117 H HA 0.292 4.841 4.556 -0.013 0.000 0.269 117 H C 2.490 177.785 175.328 -0.056 0.000 0.962 117 H CA 0.560 56.570 56.048 -0.063 0.000 1.230 117 H CB 0.226 29.971 29.762 -0.028 0.000 1.445 117 H HN 0.752 nan 8.280 nan 0.000 0.528 118 A N 1.397 124.262 122.820 0.075 0.000 1.978 118 A HA -0.135 4.178 4.320 -0.012 0.000 0.220 118 A C 2.488 180.061 177.584 -0.018 0.000 1.170 118 A CA 1.395 53.452 52.037 0.034 0.000 0.636 118 A CB -0.570 18.383 19.000 -0.080 0.000 0.810 118 A HN 0.435 nan 8.150 nan 0.000 0.448 119 A N -0.693 122.107 122.820 -0.034 0.000 1.929 119 A HA 0.302 4.615 4.320 -0.012 0.000 0.216 119 A C 2.305 179.864 177.584 -0.041 0.000 1.176 119 A CA 1.784 53.793 52.037 -0.047 0.000 0.628 119 A CB -0.568 18.406 19.000 -0.045 0.000 0.816 119 A HN 1.007 nan 8.150 nan 0.000 0.444 120 A N -1.555 121.236 122.820 -0.048 0.000 2.115 120 A HA 0.472 4.785 4.320 -0.012 0.000 0.211 120 A C 1.075 178.611 177.584 -0.080 0.000 1.169 120 A CA 0.248 52.245 52.037 -0.067 0.000 0.787 120 A CB -0.056 18.886 19.000 -0.097 0.000 0.858 120 A HN 0.413 nan 8.150 nan 0.000 0.474 121 M N 1.702 121.247 119.600 -0.091 0.000 2.325 121 M HA 0.280 4.753 4.480 -0.012 0.000 0.305 121 M C -0.761 175.633 176.300 0.157 0.000 1.047 121 M CA -0.133 55.080 55.300 -0.145 0.000 0.981 121 M CB 0.629 32.866 32.600 -0.605 0.000 1.307 121 M HN 0.370 nan 8.290 nan 0.000 0.418 122 K N 0.234 120.730 120.400 0.159 0.000 2.533 122 K HA 0.990 5.303 4.320 -0.012 0.000 0.272 122 K C -0.822 175.562 176.600 -0.360 0.000 0.985 122 K CA -0.995 55.283 56.287 -0.014 0.000 0.876 122 K CB 2.623 35.105 32.500 -0.030 0.000 1.452 122 K HN 0.407 nan 8.250 nan 0.000 0.439 123 G N 0.028 108.264 108.800 -0.939 0.000 2.548 123 G HA2 0.484 4.437 3.960 -0.012 0.000 0.301 123 G HA3 0.484 4.437 3.960 -0.012 0.000 0.301 123 G C -1.443 173.045 174.900 -0.687 0.000 1.349 123 G CA -0.573 43.927 45.100 -0.999 0.000 0.792 123 G HN 0.805 nan 8.290 nan 0.000 0.481 124 T N -1.823 112.639 114.554 -0.153 0.000 2.888 124 T HA 0.740 5.082 4.350 -0.012 0.000 0.284 124 T C -0.627 174.276 174.700 0.337 0.000 1.017 124 T CA -0.673 61.481 62.100 0.090 0.000 1.022 124 T CB 1.917 70.826 68.868 0.069 0.000 1.013 124 T HN 0.939 nan 8.240 nan 0.000 0.465 125 L N 2.002 123.417 121.223 0.321 0.000 2.406 125 L HA 0.677 5.010 4.340 -0.012 0.000 0.272 125 L C -1.089 175.926 176.870 0.241 0.000 0.980 125 L CA -0.236 54.781 54.840 0.296 0.000 0.831 125 L CB 1.951 44.209 42.059 0.331 0.000 1.253 125 L HN 0.922 nan 8.230 nan 0.000 0.406 126 T N 5.147 119.791 114.554 0.149 0.000 2.881 126 T HA 0.330 4.673 4.350 -0.012 0.000 0.290 126 T C -0.716 174.019 174.700 0.059 0.000 1.000 126 T CA -0.411 61.772 62.100 0.137 0.000 0.978 126 T CB 1.755 70.680 68.868 0.096 0.000 0.997 126 T HN 0.441 nan 8.240 nan 0.000 0.443 127 L N 4.558 125.827 121.223 0.076 0.000 2.536 127 L HA 0.271 4.603 4.340 -0.012 0.000 0.282 127 L C 0.950 177.834 176.870 0.023 0.000 1.147 127 L CA 0.131 54.984 54.840 0.022 0.000 0.936 127 L CB -0.667 41.422 42.059 0.050 0.000 1.279 127 L HN 0.599 nan 8.230 nan 0.000 0.461 128 K N 0.000 120.401 120.400 0.001 0.000 2.780 128 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 128 K CA 0.000 56.292 56.287 0.009 0.000 0.838 128 K CB 0.000 32.501 32.500 0.002 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543