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_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCAAAAHAAA 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 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 51.987 52.037 -0.084 0.000 0.836 1 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 2 E N -0.828 119.318 120.200 -0.089 0.000 2.212 2 E HA 0.507 4.845 4.350 -0.019 0.000 0.270 2 E C -0.498 176.028 176.600 -0.125 0.000 0.956 2 E CA -0.196 56.159 56.400 -0.074 0.000 0.825 2 E CB 1.436 31.106 29.700 -0.050 0.000 1.167 2 E HN 1.107 nan 8.360 nan 0.000 0.400 3 c N 1.895 120.447 118.600 -0.079 0.000 4.356 3 c HA -0.153 4.406 4.570 -0.019 0.000 0.296 3 c C 0.354 174.065 174.090 -0.632 0.000 1.424 3 c CA 0.959 57.218 56.329 -0.118 0.000 2.000 3 c CB -3.275 39.186 42.510 -0.080 0.000 1.262 3 c HN 0.771 nan 8.230 nan 0.000 0.789 4 S N -2.225 113.081 115.700 -0.657 0.000 2.638 4 S HA 0.857 5.316 4.470 -0.019 0.000 0.274 4 S C -1.077 173.169 174.600 -0.591 0.000 1.157 4 S CA -0.216 57.424 58.200 -0.934 0.000 0.826 4 S CB 2.370 65.240 63.200 -0.550 0.000 1.139 4 S HN 1.438 nan 8.310 nan 0.000 0.474 5 V N 0.682 120.272 119.914 -0.540 0.000 2.888 5 V HA 0.601 4.710 4.120 -0.019 0.000 0.309 5 V C -2.103 173.818 176.094 -0.288 0.000 1.114 5 V CA -0.603 61.540 62.300 -0.261 0.000 0.940 5 V CB 2.185 33.952 31.823 -0.094 0.000 1.021 5 V HN 1.033 nan 8.190 nan 0.000 0.426 6 D N 6.058 126.338 120.400 -0.201 0.000 2.233 6 D HA 0.590 5.219 4.640 -0.019 0.000 0.240 6 D C -0.465 175.737 176.300 -0.164 0.000 1.074 6 D CA 0.026 53.920 54.000 -0.177 0.000 0.838 6 D CB 1.512 42.242 40.800 -0.116 0.000 1.124 6 D HN 0.381 nan 8.370 nan 0.000 0.475 7 I N 1.631 122.090 120.570 -0.185 0.000 2.569 7 I HA 0.297 4.456 4.170 -0.019 0.000 0.296 7 I C -0.106 175.997 176.117 -0.023 0.000 1.028 7 I CA -0.718 60.489 61.300 -0.155 0.000 1.082 7 I CB 1.863 39.659 38.000 -0.340 0.000 1.264 7 I HN 0.161 nan 8.210 nan 0.000 0.429 8 Q N 2.666 122.506 119.800 0.068 0.000 2.353 8 Q HA 0.643 4.971 4.340 -0.019 0.000 0.268 8 Q C -0.131 175.994 176.000 0.210 0.000 1.045 8 Q CA -0.684 55.187 55.803 0.113 0.000 0.811 8 Q CB 2.936 31.716 28.738 0.070 0.000 1.305 8 Q HN 0.858 nan 8.270 nan 0.000 0.447 9 G N 2.015 110.891 108.800 0.128 0.000 2.417 9 G HA2 0.435 4.383 3.960 -0.019 0.000 0.320 9 G HA3 0.435 4.383 3.960 -0.019 0.000 0.320 9 G C -0.671 174.060 174.900 -0.282 0.000 1.204 9 G CA -0.382 44.624 45.100 -0.158 0.000 0.923 9 G HN 0.637 nan 8.290 nan 0.000 0.466 10 N N 0.509 119.075 118.700 -0.224 0.000 2.813 10 N HA 0.290 5.019 4.740 -0.019 0.000 0.320 10 N C 0.107 175.640 175.510 0.038 0.000 1.315 10 N CA -0.956 52.022 53.050 -0.122 0.000 0.871 10 N CB 0.929 39.400 38.487 -0.027 0.000 1.241 10 N HN 0.138 nan 8.380 nan 0.000 0.602 11 D N -0.901 119.558 120.400 0.097 0.000 2.348 11 D HA -0.053 4.575 4.640 -0.019 0.000 0.216 11 D C 0.451 176.784 176.300 0.055 0.000 0.970 11 D CA 0.886 54.962 54.000 0.127 0.000 0.889 11 D CB 0.051 40.922 40.800 0.119 0.000 0.912 11 D HN 0.453 nan 8.370 nan 0.000 0.524 12 Q N -0.222 119.586 119.800 0.014 0.000 2.247 12 Q HA 0.134 4.462 4.340 -0.019 0.000 0.205 12 Q C 0.790 176.743 176.000 -0.078 0.000 0.896 12 Q CA -0.302 55.487 55.803 -0.023 0.000 0.950 12 Q CB 0.103 28.831 28.738 -0.017 0.000 1.054 12 Q HN 0.320 nan 8.270 nan 0.000 0.482 13 M N 0.566 120.105 119.600 -0.103 0.000 2.297 13 M HA -0.282 4.187 4.480 -0.019 0.000 0.200 13 M C -1.312 174.811 176.300 -0.294 0.000 0.414 13 M CA 0.807 55.956 55.300 -0.252 0.000 0.449 13 M CB -0.669 31.736 32.600 -0.325 0.000 1.436 13 M HN 0.241 nan 8.290 nan 0.000 0.912 14 Q N -0.101 119.533 119.800 -0.276 0.000 2.397 14 Q HA 0.608 4.937 4.340 -0.019 0.000 0.275 14 Q C -1.109 174.761 176.000 -0.216 0.000 1.090 14 Q CA -0.782 54.897 55.803 -0.208 0.000 0.809 14 Q CB 1.772 30.468 28.738 -0.070 0.000 1.362 14 Q HN 0.290 nan 8.270 nan 0.000 0.431 15 F N 1.692 121.621 119.950 -0.036 0.000 2.371 15 F HA 0.149 4.665 4.527 -0.019 0.000 0.329 15 F C 1.424 177.254 175.800 0.050 0.000 1.107 15 F CA -0.844 57.179 58.000 0.038 0.000 1.137 15 F CB 0.674 39.797 39.000 0.204 0.000 1.214 15 F HN 0.568 nan 8.300 nan 0.000 0.536 16 N N -0.669 118.191 118.700 0.267 0.000 2.336 16 N HA -0.012 4.717 4.740 -0.019 0.000 0.189 16 N C -0.096 175.499 175.510 0.142 0.000 1.113 16 N CA 0.265 53.405 53.050 0.149 0.000 0.858 16 N CB 0.182 38.724 38.487 0.091 0.000 0.970 16 N HN 0.515 nan 8.380 nan 0.000 0.471 17 T N -2.761 111.914 114.554 0.203 0.000 2.982 17 T HA 0.508 4.847 4.350 -0.019 0.000 0.321 17 T C -0.595 174.321 174.700 0.360 0.000 1.229 17 T CA -0.104 62.115 62.100 0.200 0.000 1.044 17 T CB 0.656 69.593 68.868 0.114 0.000 1.184 17 T HN 0.201 nan 8.240 nan 0.000 0.477 18 N N 1.169 120.055 118.700 0.310 0.000 2.234 18 N HA 0.651 5.379 4.740 -0.019 0.000 0.227 18 N C 0.171 175.869 175.510 0.313 0.000 1.151 18 N CA 0.108 53.348 53.050 0.317 0.000 0.865 18 N CB 0.747 39.322 38.487 0.147 0.000 1.066 18 N HN 1.223 nan 8.380 nan 0.000 0.515 19 A N 0.293 123.340 122.820 0.379 0.000 2.480 19 A HA 0.709 5.018 4.320 -0.019 0.000 0.289 19 A C -1.460 176.278 177.584 0.256 0.000 1.044 19 A CA -0.259 51.969 52.037 0.319 0.000 0.761 19 A CB 0.694 19.797 19.000 0.172 0.000 1.289 19 A HN 0.266 nan 8.150 nan 0.000 0.401 20 I N 2.181 122.914 120.570 0.271 0.000 2.509 20 I HA 0.634 4.792 4.170 -0.019 0.000 0.293 20 I C 0.270 176.437 176.117 0.084 0.000 1.020 20 I CA -0.513 60.864 61.300 0.128 0.000 1.088 20 I CB 2.692 40.732 38.000 0.068 0.000 1.267 20 I HN 0.764 nan 8.210 nan 0.000 0.430 21 T N 2.653 117.220 114.554 0.022 0.000 2.893 21 T HA 0.761 5.099 4.350 -0.019 0.000 0.291 21 T C -0.804 173.823 174.700 -0.122 0.000 1.028 21 T CA -0.728 61.360 62.100 -0.021 0.000 0.995 21 T CB 1.914 70.792 68.868 0.017 0.000 1.051 21 T HN 0.196 nan 8.240 nan 0.000 0.470 22 V N 2.259 122.058 119.914 -0.192 0.000 2.487 22 V HA 0.422 4.531 4.120 -0.019 0.000 0.298 22 V C -0.176 175.855 176.094 -0.105 0.000 1.028 22 V CA -0.855 61.252 62.300 -0.322 0.000 0.860 22 V CB 1.528 33.000 31.823 -0.584 0.000 0.991 22 V HN 1.096 nan 8.190 nan 0.000 0.427 23 D N 2.994 123.378 120.400 -0.027 0.000 2.350 23 D HA 0.188 4.816 4.640 -0.019 0.000 0.249 23 D C 1.206 177.510 176.300 0.005 0.000 1.119 23 D CA -0.017 53.986 54.000 0.005 0.000 0.886 23 D CB 1.070 41.886 40.800 0.026 0.000 1.195 23 D HN 0.491 nan 8.370 nan 0.000 0.437 24 K N 0.926 121.332 120.400 0.009 0.000 2.127 24 K HA -0.244 4.064 4.320 -0.019 0.000 0.212 24 K C 1.838 178.447 176.600 0.015 0.000 1.050 24 K CA 1.860 58.155 56.287 0.015 0.000 0.929 24 K CB -0.126 32.384 32.500 0.016 0.000 0.715 24 K HN 0.550 nan 8.250 nan 0.000 0.457 25 S N -0.225 115.483 115.700 0.014 0.000 2.515 25 S HA -0.048 4.410 4.470 -0.019 0.000 0.231 25 S C 0.848 175.455 174.600 0.011 0.000 0.987 25 S CA 0.105 58.312 58.200 0.012 0.000 0.936 25 S CB -0.467 62.739 63.200 0.010 0.000 0.766 25 S HN 0.192 nan 8.310 nan 0.000 0.528 26 c N 2.696 121.308 118.600 0.020 0.000 2.629 26 c HA 0.644 5.203 4.570 -0.019 0.000 0.410 26 c C 1.991 176.085 174.090 0.006 0.000 1.339 26 c CA 0.056 56.398 56.329 0.020 0.000 1.810 26 c CB 0.055 42.607 42.510 0.070 0.000 2.549 26 c HN 0.734 nan 8.230 nan 0.000 0.589 27 K N 2.772 123.167 120.400 -0.009 0.000 2.076 27 K HA -0.009 4.300 4.320 -0.019 0.000 0.204 27 K C 0.860 177.444 176.600 -0.027 0.000 1.051 27 K CA 1.158 57.438 56.287 -0.011 0.000 0.949 27 K CB -0.067 32.424 32.500 -0.014 0.000 0.726 27 K HN 0.881 nan 8.250 nan 0.000 0.443 28 Q N -2.501 117.264 119.800 -0.058 0.000 2.496 28 Q HA 0.714 5.042 4.340 -0.019 0.000 0.286 28 Q C -1.678 174.228 176.000 -0.157 0.000 1.103 28 Q CA -1.091 54.639 55.803 -0.122 0.000 0.813 28 Q CB 2.181 30.843 28.738 -0.126 0.000 1.444 28 Q HN 0.353 nan 8.270 nan 0.000 0.443 29 F N -0.007 119.585 119.950 -0.597 0.000 2.578 29 F HA 0.482 5.002 4.527 -0.011 0.000 0.311 29 F C -1.133 174.253 175.800 -0.689 0.000 1.094 29 F CA -0.240 57.371 58.000 -0.649 0.000 0.923 29 F CB 2.260 40.807 39.000 -0.754 0.000 1.230 29 F HN 0.322 nan 8.300 nan 0.000 0.450 30 T N 4.987 118.968 114.554 -0.956 0.000 2.812 30 T HA 0.557 4.895 4.350 -0.019 0.000 0.282 30 T C -1.151 173.118 174.700 -0.719 0.000 0.990 30 T CA -0.568 61.153 62.100 -0.632 0.000 0.960 30 T CB 1.564 70.161 68.868 -0.452 0.000 0.948 30 T HN 0.335 nan 8.240 nan 0.000 0.438 31 V N 4.551 124.173 119.914 -0.487 0.000 2.398 31 V HA 0.405 4.514 4.120 -0.019 0.000 0.286 31 V C -0.175 175.669 176.094 -0.417 0.000 1.026 31 V CA -1.006 60.950 62.300 -0.575 0.000 0.868 31 V CB 1.274 32.515 31.823 -0.970 0.000 0.982 31 V HN 0.771 nan 8.190 nan 0.000 0.443 32 N N 4.593 123.076 118.700 -0.362 0.000 2.609 32 N HA 0.362 5.091 4.740 -0.019 0.000 0.234 32 N C -0.782 174.616 175.510 -0.187 0.000 1.001 32 N CA -0.380 52.532 53.050 -0.229 0.000 0.926 32 N CB 1.912 40.285 38.487 -0.190 0.000 1.130 32 N HN 0.539 nan 8.380 nan 0.000 0.510 33 L N 2.215 123.363 121.223 -0.126 0.000 2.292 33 L HA 0.448 4.777 4.340 -0.019 0.000 0.284 33 L C 0.272 177.170 176.870 0.047 0.000 1.065 33 L CA -0.008 54.815 54.840 -0.027 0.000 0.806 33 L CB 0.840 42.941 42.059 0.069 0.000 1.175 33 L HN 0.504 nan 8.230 nan 0.000 0.431 34 S N 2.874 118.623 115.700 0.081 0.000 2.632 34 S HA 0.526 4.985 4.470 -0.019 0.000 0.289 34 S C -0.953 173.766 174.600 0.199 0.000 1.115 34 S CA -0.732 57.542 58.200 0.124 0.000 0.889 34 S CB 1.484 64.729 63.200 0.075 0.000 1.116 34 S HN 0.746 nan 8.310 nan 0.000 0.486 35 H N 2.095 121.239 119.070 0.125 0.000 2.791 35 H HA 0.434 4.979 4.556 -0.018 0.000 0.272 35 H C -2.469 172.923 175.328 0.106 0.000 1.188 35 H CA -2.080 54.061 56.048 0.156 0.000 1.436 35 H CB 1.759 31.619 29.762 0.163 0.000 1.467 35 H HN 0.488 nan 8.280 nan 0.000 0.500 36 P HA 0.119 nan 4.420 nan 0.000 0.249 36 P C 0.909 178.336 177.300 0.212 0.000 1.229 36 P CA 0.138 63.349 63.100 0.185 0.000 0.788 36 P CB 0.501 32.263 31.700 0.104 0.000 1.072 37 G N 0.858 109.884 108.800 0.376 0.000 2.516 37 G HA2 0.101 4.050 3.960 -0.019 0.000 0.276 37 G HA3 0.101 4.050 3.960 -0.019 0.000 0.276 37 G C 0.212 175.223 174.900 0.184 0.000 1.390 37 G CA -0.418 44.859 45.100 0.294 0.000 1.050 37 G HN 0.103 nan 8.290 nan 0.000 0.519 38 N N -1.727 117.046 118.700 0.121 0.000 2.160 38 N HA 0.224 4.952 4.740 -0.019 0.000 0.226 38 N C -0.255 175.260 175.510 0.008 0.000 1.256 38 N CA -0.220 52.855 53.050 0.041 0.000 0.890 38 N CB 0.740 39.252 38.487 0.042 0.000 1.116 38 N HN 0.163 nan 8.380 nan 0.000 0.517 39 L N 2.204 123.439 121.223 0.019 0.000 2.334 39 L HA 0.495 4.824 4.340 -0.019 0.000 0.277 39 L C -1.993 174.818 176.870 -0.099 0.000 1.075 39 L CA -1.863 52.972 54.840 -0.007 0.000 0.804 39 L CB 0.808 42.898 42.059 0.050 0.000 1.174 39 L HN -0.114 nan 8.230 nan 0.000 0.438 40 P HA 0.047 nan 4.420 nan 0.000 0.274 40 P C -0.062 177.191 177.300 -0.078 0.000 1.256 40 P CA -0.556 62.494 63.100 -0.084 0.000 0.795 40 P CB 0.984 32.660 31.700 -0.040 0.000 1.038 41 K N 1.288 121.647 120.400 -0.069 0.000 2.147 41 K HA -0.170 4.138 4.320 -0.019 0.000 0.205 41 K C 1.602 178.206 176.600 0.006 0.000 1.049 41 K CA 1.712 57.977 56.287 -0.036 0.000 0.936 41 K CB -0.314 32.178 32.500 -0.013 0.000 0.722 41 K HN 0.432 nan 8.250 nan 0.000 0.446 42 N N 0.485 119.191 118.700 0.010 0.000 2.463 42 N HA -0.108 4.621 4.740 -0.019 0.000 0.181 42 N C 1.558 177.094 175.510 0.042 0.000 1.078 42 N CA 1.319 54.390 53.050 0.036 0.000 0.902 42 N CB 0.266 38.767 38.487 0.024 0.000 0.970 42 N HN 0.257 nan 8.380 nan 0.000 0.451 43 V N -3.055 116.875 119.914 0.027 0.000 3.212 43 V HA 0.398 4.506 4.120 -0.019 0.000 0.244 43 V C 0.928 177.062 176.094 0.065 0.000 1.151 43 V CA 0.390 62.714 62.300 0.041 0.000 1.119 43 V CB -0.106 31.735 31.823 0.031 0.000 0.838 43 V HN 0.130 nan 8.190 nan 0.000 0.470 44 M N 2.062 121.689 119.600 0.045 0.000 4.568 44 M HA 0.649 5.118 4.480 -0.019 0.000 0.533 44 M C 0.027 176.263 176.300 -0.105 0.000 2.143 44 M CA -0.119 55.221 55.300 0.065 0.000 0.483 44 M CB 0.248 32.906 32.600 0.096 0.000 1.438 44 M HN 0.384 nan 8.290 nan 0.000 0.591 45 G N 0.506 109.248 108.800 -0.096 0.000 2.476 45 G HA2 0.555 4.504 3.960 -0.019 0.000 0.269 45 G HA3 0.555 4.504 3.960 -0.019 0.000 0.269 45 G C -0.957 173.855 174.900 -0.147 0.000 1.195 45 G CA -0.130 44.917 45.100 -0.089 0.000 0.843 45 G HN 0.598 nan 8.290 nan 0.000 0.545 46 H N 0.162 119.408 119.070 0.292 0.000 2.768 46 H HA 0.400 4.945 4.556 -0.018 0.000 0.371 46 H C -0.176 175.320 175.328 0.281 0.000 1.151 46 H CA -0.802 55.406 56.048 0.266 0.000 1.165 46 H CB 2.426 32.339 29.762 0.251 0.000 1.722 46 H HN 0.694 nan 8.280 nan 0.000 0.543 47 N N 0.100 119.062 118.700 0.438 0.000 2.966 47 N HA 0.275 5.004 4.740 -0.019 0.000 0.314 47 N C -1.536 174.288 175.510 0.524 0.000 1.397 47 N CA -0.958 52.340 53.050 0.412 0.000 0.776 47 N CB 1.721 40.395 38.487 0.312 0.000 1.576 47 N HN 0.630 nan 8.380 nan 0.000 0.592 48 W N 0.561 121.996 121.300 0.226 0.000 2.554 48 W HA 0.686 5.333 4.660 -0.021 0.000 0.324 48 W C -1.955 174.566 176.519 0.003 0.000 1.018 48 W CA -0.495 56.932 57.345 0.136 0.000 1.243 48 W CB 1.158 30.619 29.460 0.001 0.000 1.345 48 W HN 0.370 nan 8.180 nan 0.000 0.441 49 V N 7.104 126.596 119.914 -0.704 0.000 2.735 49 V HA 0.565 4.673 4.120 -0.019 0.000 0.310 49 V C -1.152 174.189 176.094 -1.254 0.000 1.061 49 V CA -1.097 60.725 62.300 -0.796 0.000 0.913 49 V CB 1.632 32.961 31.823 -0.823 0.000 1.005 49 V HN 0.413 nan 8.190 nan 0.000 0.428 50 L N 4.114 124.874 121.223 -0.771 0.000 2.381 50 L HA 0.911 5.239 4.340 -0.019 0.000 0.274 50 L C -0.086 176.639 176.870 -0.241 0.000 0.988 50 L CA 0.466 54.953 54.840 -0.588 0.000 0.824 50 L CB 1.876 43.607 42.059 -0.547 0.000 1.263 50 L HN 0.965 nan 8.230 nan 0.000 0.410 51 S N 1.022 116.710 115.700 -0.019 0.000 2.705 51 S HA 0.722 5.181 4.470 -0.019 0.000 0.280 51 S C -0.337 174.421 174.600 0.262 0.000 1.174 51 S CA -0.181 58.094 58.200 0.125 0.000 0.823 51 S CB 1.048 64.374 63.200 0.211 0.000 1.162 51 S HN 0.845 nan 8.310 nan 0.000 0.487 52 T N -1.154 113.553 114.554 0.255 0.000 2.856 52 T HA 0.562 4.901 4.350 -0.019 0.000 0.306 52 T C 1.643 176.398 174.700 0.093 0.000 1.062 52 T CA -0.184 62.034 62.100 0.197 0.000 1.083 52 T CB 0.396 69.325 68.868 0.102 0.000 0.984 52 T HN 1.326 nan 8.240 nan 0.000 0.542 53 A N 1.745 124.573 122.820 0.013 0.000 1.940 53 A HA 0.097 4.406 4.320 -0.019 0.000 0.219 53 A C 2.643 180.208 177.584 -0.032 0.000 1.176 53 A CA 1.904 53.930 52.037 -0.020 0.000 0.631 53 A CB -1.507 17.461 19.000 -0.053 0.000 0.814 53 A HN 1.262 nan 8.150 nan 0.000 0.446 54 A N -0.500 122.305 122.820 -0.025 0.000 1.930 54 A HA -0.123 4.185 4.320 -0.019 0.000 0.217 54 A C 1.670 179.241 177.584 -0.021 0.000 1.175 54 A CA 1.730 53.751 52.037 -0.027 0.000 0.627 54 A CB -0.380 18.608 19.000 -0.021 0.000 0.815 54 A HN 0.432 nan 8.150 nan 0.000 0.443 55 D N -1.038 119.365 120.400 0.005 0.000 2.347 55 D HA -0.024 4.605 4.640 -0.019 0.000 0.213 55 D C 1.744 178.036 176.300 -0.013 0.000 0.985 55 D CA 0.669 54.677 54.000 0.013 0.000 0.879 55 D CB -0.163 40.668 40.800 0.052 0.000 0.919 55 D HN 0.576 nan 8.370 nan 0.000 0.526 56 M N 0.425 119.990 119.600 -0.059 0.000 2.065 56 M HA -0.311 4.158 4.480 -0.019 0.000 0.259 56 M C 2.133 178.239 176.300 -0.324 0.000 1.069 56 M CA 1.715 56.868 55.300 -0.245 0.000 1.110 56 M CB 0.088 32.470 32.600 -0.364 0.000 1.328 56 M HN -0.186 nan 8.290 nan 0.000 0.405 57 Q N 0.163 119.830 119.800 -0.223 0.000 2.084 57 Q HA -0.071 4.258 4.340 -0.019 0.000 0.202 57 Q C 1.878 177.806 176.000 -0.119 0.000 0.978 57 Q CA 2.410 58.103 55.803 -0.183 0.000 0.844 57 Q CB -0.974 27.687 28.738 -0.129 0.000 0.898 57 Q HN 0.676 nan 8.270 nan 0.000 0.426 58 G N -0.508 108.245 108.800 -0.077 0.000 2.421 58 G HA2 -0.222 3.727 3.960 -0.019 0.000 0.216 58 G HA3 -0.222 3.727 3.960 -0.019 0.000 0.216 58 G C 1.452 176.338 174.900 -0.023 0.000 1.171 58 G CA 1.119 46.195 45.100 -0.039 0.000 0.775 58 G HN 0.312 nan 8.290 nan 0.000 0.543 59 V N 0.504 120.413 119.914 -0.009 0.000 2.332 59 V HA -0.187 3.922 4.120 -0.019 0.000 0.248 59 V C 3.028 179.146 176.094 0.042 0.000 1.055 59 V CA 1.538 63.867 62.300 0.049 0.000 1.038 59 V CB -0.511 31.409 31.823 0.162 0.000 0.651 59 V HN 0.244 nan 8.190 nan 0.000 0.450 60 V N -0.105 119.778 119.914 -0.051 0.000 2.295 60 V HA -0.278 3.831 4.120 -0.019 0.000 0.246 60 V C 2.583 178.665 176.094 -0.021 0.000 1.049 60 V CA 2.716 64.982 62.300 -0.057 0.000 1.024 60 V CB -0.965 30.736 31.823 -0.203 0.000 0.648 60 V HN 0.618 nan 8.190 nan 0.000 0.447 61 T N -0.363 114.169 114.554 -0.037 0.000 2.708 61 T HA -0.187 4.152 4.350 -0.019 0.000 0.266 61 T C 1.640 176.346 174.700 0.009 0.000 1.037 61 T CA 1.751 63.840 62.100 -0.018 0.000 1.146 61 T CB -0.389 68.463 68.868 -0.027 0.000 0.865 61 T HN 0.471 nan 8.240 nan 0.000 0.435 62 D N 0.837 121.245 120.400 0.013 0.000 2.117 62 D HA -0.005 4.624 4.640 -0.019 0.000 0.198 62 D C 2.367 178.693 176.300 0.044 0.000 0.982 62 D CA 1.185 55.199 54.000 0.023 0.000 0.828 62 D CB -0.833 39.978 40.800 0.018 0.000 0.967 62 D HN 0.465 nan 8.370 nan 0.000 0.464 63 G N 0.524 109.362 108.800 0.063 0.000 2.422 63 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.218 63 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.218 63 G C 1.528 176.540 174.900 0.187 0.000 1.146 63 G CA 0.368 45.531 45.100 0.105 0.000 0.769 63 G HN 0.106 nan 8.290 nan 0.000 0.547 64 M N 1.212 120.904 119.600 0.155 0.000 2.108 64 M HA -0.038 4.430 4.480 -0.019 0.000 0.261 64 M C 2.824 179.228 176.300 0.172 0.000 1.066 64 M CA 1.639 57.048 55.300 0.182 0.000 1.107 64 M CB -0.705 31.925 32.600 0.050 0.000 1.356 64 M HN 0.323 nan 8.290 nan 0.000 0.406 65 A N -1.420 121.454 122.820 0.091 0.000 2.066 65 A HA -0.055 4.254 4.320 -0.019 0.000 0.218 65 A C 2.221 179.828 177.584 0.038 0.000 1.157 65 A CA 1.708 53.779 52.037 0.056 0.000 0.670 65 A CB -0.502 18.517 19.000 0.031 0.000 0.804 65 A HN 0.540 nan 8.150 nan 0.000 0.453 66 S N -1.178 114.544 115.700 0.037 0.000 2.470 66 S HA 0.393 4.851 4.470 -0.019 0.000 0.225 66 S C 1.179 175.728 174.600 -0.084 0.000 1.006 66 S CA 0.693 58.885 58.200 -0.013 0.000 0.934 66 S CB -0.341 62.852 63.200 -0.012 0.000 0.778 66 S HN 1.611 nan 8.310 nan 0.000 0.517 67 G N 1.152 109.886 108.800 -0.110 0.000 2.796 67 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.571 67 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.571 67 G C 0.198 174.557 174.900 -0.902 0.000 1.370 67 G CA -0.201 44.677 45.100 -0.370 0.000 0.856 67 G HN 0.349 nan 8.290 nan 0.000 0.538 68 L N -0.037 120.570 121.223 -1.026 0.000 2.127 68 L HA 0.029 4.357 4.340 -0.019 0.000 0.211 68 L C 2.295 178.929 176.870 -0.393 0.000 1.089 68 L CA 3.018 57.357 54.840 -0.835 0.000 0.757 68 L CB -0.716 41.128 42.059 -0.358 0.000 0.899 68 L HN 0.816 nan 8.230 nan 0.000 0.434 69 D N 0.027 120.264 120.400 -0.271 0.000 2.149 69 D HA -0.251 4.377 4.640 -0.019 0.000 0.194 69 D C 1.288 177.512 176.300 -0.127 0.000 1.001 69 D CA 1.667 55.577 54.000 -0.150 0.000 0.849 69 D CB 0.022 40.756 40.800 -0.109 0.000 0.939 69 D HN 0.407 nan 8.370 nan 0.000 0.449 70 K N -0.132 120.172 120.400 -0.160 0.000 2.699 70 K HA 0.140 4.449 4.320 -0.019 0.000 0.210 70 K C -0.657 175.887 176.600 -0.092 0.000 1.076 70 K CA -0.020 56.210 56.287 -0.096 0.000 1.109 70 K CB 0.753 33.211 32.500 -0.071 0.000 0.862 70 K HN -0.094 nan 8.250 nan 0.000 0.470 71 D N 0.113 120.440 120.400 -0.122 0.000 2.837 71 D HA -0.228 4.400 4.640 -0.019 0.000 0.230 71 D C -0.884 175.449 176.300 0.055 0.000 1.152 71 D CA 0.903 54.887 54.000 -0.026 0.000 0.736 71 D CB -1.476 39.363 40.800 0.065 0.000 1.084 71 D HN 0.409 nan 8.370 nan 0.000 0.429 72 Y N -2.981 117.314 120.300 -0.008 0.000 3.491 72 Y HA -0.284 4.255 4.550 -0.019 0.000 0.215 72 Y C 0.392 176.281 175.900 -0.019 0.000 1.219 72 Y CA 0.598 58.691 58.100 -0.011 0.000 1.485 72 Y CB -1.585 36.870 38.460 -0.009 0.000 1.450 72 Y HN 0.337 nan 8.280 nan 0.000 0.603 73 L N -0.311 120.935 121.223 0.038 0.000 2.388 73 L HA 0.400 4.729 4.340 -0.019 0.000 0.264 73 L C 0.252 177.107 176.870 -0.024 0.000 0.998 73 L CA -1.324 53.505 54.840 -0.019 0.000 0.817 73 L CB 2.142 44.098 42.059 -0.172 0.000 1.338 73 L HN -0.004 nan 8.230 nan 0.000 0.414 74 K N 3.152 123.547 120.400 -0.009 0.000 2.436 74 K HA 0.180 4.488 4.320 -0.019 0.000 0.282 74 K C -2.278 174.314 176.600 -0.014 0.000 1.044 74 K CA -1.140 55.144 56.287 -0.006 0.000 1.028 74 K CB 0.623 33.127 32.500 0.006 0.000 0.919 74 K HN 0.152 nan 8.250 nan 0.000 0.474 75 P HA -0.074 nan 4.420 nan 0.000 0.264 75 P C -1.133 176.177 177.300 0.017 0.000 1.183 75 P CA 0.426 63.529 63.100 0.006 0.000 0.763 75 P CB 0.355 32.060 31.700 0.008 0.000 0.807 76 D N -0.400 120.022 120.400 0.035 0.000 2.708 76 D HA -0.187 4.442 4.640 -0.019 0.000 0.236 76 D C -0.140 176.179 176.300 0.033 0.000 1.146 76 D CA 0.976 55.002 54.000 0.042 0.000 0.662 76 D CB -1.110 39.710 40.800 0.034 0.000 1.059 76 D HN 0.452 nan 8.370 nan 0.000 0.428 77 D N 0.492 120.908 120.400 0.026 0.000 2.358 77 D HA 0.075 4.703 4.640 -0.019 0.000 0.258 77 D C 1.391 177.712 176.300 0.034 0.000 1.223 77 D CA 0.368 54.382 54.000 0.023 0.000 0.886 77 D CB 0.845 41.653 40.800 0.013 0.000 1.120 77 D HN 0.162 nan 8.370 nan 0.000 0.482 78 S N 3.966 119.685 115.700 0.031 0.000 2.447 78 S HA -0.123 4.336 4.470 -0.019 0.000 0.233 78 S C 1.596 176.216 174.600 0.034 0.000 1.006 78 S CA 0.457 58.676 58.200 0.032 0.000 0.957 78 S CB 0.029 63.245 63.200 0.028 0.000 0.773 78 S HN 0.501 nan 8.310 nan 0.000 0.507 79 R N 0.617 121.138 120.500 0.036 0.000 2.189 79 R HA 0.173 4.502 4.340 -0.019 0.000 0.218 79 R C -0.103 176.225 176.300 0.045 0.000 1.074 79 R CA 0.402 56.529 56.100 0.044 0.000 0.991 79 R CB -0.248 30.081 30.300 0.048 0.000 0.883 79 R HN 0.282 nan 8.270 nan 0.000 0.457 80 V N 2.351 122.289 119.914 0.039 0.000 2.387 80 V HA 0.025 4.134 4.120 -0.019 0.000 0.260 80 V C 1.417 177.516 176.094 0.010 0.000 1.054 80 V CA 0.222 62.539 62.300 0.028 0.000 0.967 80 V CB 0.784 32.629 31.823 0.036 0.000 1.036 80 V HN 0.208 nan 8.190 nan 0.000 0.481 81 I N 3.672 124.204 120.570 -0.062 0.000 2.353 81 I HA 0.147 4.305 4.170 -0.019 0.000 0.248 81 I C 1.105 177.130 176.117 -0.154 0.000 1.119 81 I CA 1.237 62.456 61.300 -0.134 0.000 1.417 81 I CB 0.036 37.869 38.000 -0.278 0.000 1.078 81 I HN 0.698 nan 8.210 nan 0.000 0.421 82 A N -0.111 122.623 122.820 -0.143 0.000 2.605 82 A HA 0.672 4.981 4.320 -0.019 0.000 0.294 82 A C -1.356 176.304 177.584 0.127 0.000 1.062 82 A CA -0.511 51.506 52.037 -0.033 0.000 0.682 82 A CB 0.848 19.760 19.000 -0.147 0.000 1.278 82 A HN 0.472 nan 8.150 nan 0.000 0.410 83 H N -1.423 117.710 119.070 0.107 0.000 3.046 83 H HA 0.782 5.326 4.556 -0.020 0.000 0.361 83 H C -0.138 175.307 175.328 0.195 0.000 1.235 83 H CA -0.151 55.988 56.048 0.151 0.000 1.146 83 H CB 0.959 30.748 29.762 0.046 0.000 1.859 83 H HN 0.883 nan 8.280 nan 0.000 0.548 84 T N -0.548 114.196 114.554 0.317 0.000 2.810 84 T HA 0.402 4.741 4.350 -0.019 0.000 0.277 84 T C 0.142 175.009 174.700 0.278 0.000 0.973 84 T CA -0.997 61.227 62.100 0.206 0.000 0.949 84 T CB 1.052 70.062 68.868 0.237 0.000 1.075 84 T HN 0.543 nan 8.240 nan 0.000 0.537 85 K N -0.230 120.282 120.400 0.187 0.000 2.149 85 K HA 0.374 4.682 4.320 -0.019 0.000 0.245 85 K C 0.139 176.869 176.600 0.217 0.000 1.024 85 K CA -0.786 55.618 56.287 0.196 0.000 0.899 85 K CB 0.304 32.877 32.500 0.121 0.000 1.038 85 K HN 0.629 nan 8.250 nan 0.000 0.496 86 L N 2.170 123.506 121.223 0.188 0.000 2.331 86 L HA 0.486 4.815 4.340 -0.019 0.000 0.278 86 L C -0.136 176.831 176.870 0.162 0.000 1.106 86 L CA 0.094 55.051 54.840 0.195 0.000 0.824 86 L CB 0.040 42.202 42.059 0.171 0.000 1.142 86 L HN 0.668 nan 8.230 nan 0.000 0.443 87 I N 1.606 122.294 120.570 0.198 0.000 2.892 87 I HA 0.940 5.099 4.170 -0.019 0.000 0.306 87 I C 0.032 176.226 176.117 0.127 0.000 1.078 87 I CA -0.660 60.735 61.300 0.159 0.000 1.032 87 I CB 1.986 40.100 38.000 0.190 0.000 1.229 87 I HN 0.617 nan 8.210 nan 0.000 0.435 88 G N 1.716 110.505 108.800 -0.019 0.000 3.016 88 G HA2 0.525 4.473 3.960 -0.019 0.000 0.270 88 G HA3 0.525 4.473 3.960 -0.019 0.000 0.270 88 G C -0.672 173.913 174.900 -0.525 0.000 1.352 88 G CA -0.666 44.278 45.100 -0.259 0.000 1.060 88 G HN 0.900 nan 8.290 nan 0.000 0.538 89 S N -1.152 114.132 115.700 -0.694 0.000 2.552 89 S HA 0.375 4.834 4.470 -0.019 0.000 0.289 89 S C 1.457 175.968 174.600 -0.149 0.000 1.304 89 S CA 0.666 58.570 58.200 -0.493 0.000 1.063 89 S CB 0.763 63.815 63.200 -0.247 0.000 0.848 89 S HN 2.458 nan 8.310 nan 0.000 0.499 90 G N 1.589 110.380 108.800 -0.014 0.000 2.184 90 G HA2 -0.248 3.700 3.960 -0.019 0.000 0.264 90 G HA3 -0.248 3.700 3.960 -0.019 0.000 0.264 90 G C -0.146 174.775 174.900 0.035 0.000 0.975 90 G CA 0.477 45.591 45.100 0.025 0.000 0.642 90 G HN 0.810 nan 8.290 nan 0.000 0.536 91 E N 0.063 120.288 120.200 0.043 0.000 2.250 91 E HA 0.667 5.005 4.350 -0.019 0.000 0.265 91 E C 0.042 176.699 176.600 0.095 0.000 1.033 91 E CA -0.559 55.875 56.400 0.056 0.000 0.888 91 E CB 0.955 30.681 29.700 0.044 0.000 1.151 91 E HN 0.455 nan 8.360 nan 0.000 0.412 92 K N 0.834 121.277 120.400 0.071 0.000 2.508 92 K HA 0.574 4.883 4.320 -0.019 0.000 0.260 92 K C -1.499 175.132 176.600 0.052 0.000 0.949 92 K CA -0.910 55.417 56.287 0.067 0.000 0.834 92 K CB 2.091 34.612 32.500 0.035 0.000 1.365 92 K HN 0.318 nan 8.250 nan 0.000 0.437 93 D N -0.142 120.287 120.400 0.047 0.000 2.736 93 D HA 0.381 5.009 4.640 -0.019 0.000 0.223 93 D C -1.509 174.787 176.300 -0.007 0.000 1.231 93 D CA -0.257 53.761 54.000 0.030 0.000 0.818 93 D CB 2.242 43.081 40.800 0.065 0.000 1.587 93 D HN 0.451 nan 8.370 nan 0.000 0.463 94 S N 0.614 116.294 115.700 -0.033 0.000 2.568 94 S HA 0.768 5.227 4.470 -0.019 0.000 0.302 94 S C -1.260 173.306 174.600 -0.058 0.000 1.082 94 S CA -0.765 57.388 58.200 -0.078 0.000 1.009 94 S CB 1.917 65.056 63.200 -0.102 0.000 1.069 94 S HN 0.401 nan 8.310 nan 0.000 0.500 95 V N 2.030 121.900 119.914 -0.072 0.000 2.789 95 V HA 0.750 4.858 4.120 -0.019 0.000 0.311 95 V C -1.048 175.043 176.094 -0.005 0.000 1.073 95 V CA -0.066 62.229 62.300 -0.008 0.000 0.921 95 V CB 2.269 34.133 31.823 0.069 0.000 1.009 95 V HN 0.933 nan 8.190 nan 0.000 0.426 96 T N 7.297 121.864 114.554 0.022 0.000 2.861 96 T HA 0.792 5.131 4.350 -0.019 0.000 0.287 96 T C -1.029 173.734 174.700 0.105 0.000 1.003 96 T CA -0.145 61.928 62.100 -0.044 0.000 0.977 96 T CB 1.156 69.962 68.868 -0.104 0.000 0.996 96 T HN 0.744 nan 8.240 nan 0.000 0.448 97 F N -0.638 119.322 119.950 0.018 0.000 2.643 97 F HA 0.702 5.216 4.527 -0.021 0.000 0.314 97 F C -0.913 174.911 175.800 0.039 0.000 1.096 97 F CA -1.431 56.588 58.000 0.030 0.000 0.953 97 F CB 0.808 39.837 39.000 0.047 0.000 1.345 97 F HN 0.204 nan 8.300 nan 0.000 0.468 98 D N 1.551 122.086 120.400 0.225 0.000 2.390 98 D HA 0.185 4.814 4.640 -0.019 0.000 0.249 98 D C 1.173 177.597 176.300 0.207 0.000 1.144 98 D CA -0.092 53.984 54.000 0.127 0.000 0.880 98 D CB 2.190 43.051 40.800 0.102 0.000 1.182 98 D HN 0.483 nan 8.370 nan 0.000 0.451 99 V N 2.334 122.303 119.914 0.093 0.000 2.759 99 V HA -0.210 3.898 4.120 -0.019 0.000 0.256 99 V C 2.299 178.452 176.094 0.098 0.000 1.080 99 V CA 1.893 64.256 62.300 0.104 0.000 1.101 99 V CB -0.524 31.319 31.823 0.034 0.000 0.698 99 V HN 0.620 nan 8.190 nan 0.000 0.477 100 S N -0.501 115.248 115.700 0.081 0.000 2.474 100 S HA -0.164 4.295 4.470 -0.019 0.000 0.235 100 S C 1.933 176.577 174.600 0.072 0.000 0.997 100 S CA 1.131 59.372 58.200 0.068 0.000 0.949 100 S CB -0.324 62.907 63.200 0.053 0.000 0.766 100 S HN 0.453 nan 8.310 nan 0.000 0.517 101 K N 0.361 120.812 120.400 0.085 0.000 2.365 101 K HA 0.352 4.660 4.320 -0.019 0.000 0.199 101 K C 0.691 177.297 176.600 0.011 0.000 1.045 101 K CA 0.285 56.601 56.287 0.049 0.000 0.962 101 K CB -0.742 31.780 32.500 0.038 0.000 0.759 101 K HN 0.583 nan 8.250 nan 0.000 0.469 102 L N 1.376 122.614 121.223 0.026 0.000 2.379 102 L HA 0.382 4.711 4.340 -0.019 0.000 0.269 102 L C 0.082 177.060 176.870 0.179 0.000 1.084 102 L CA -0.819 54.041 54.840 0.033 0.000 0.802 102 L CB 0.937 43.007 42.059 0.018 0.000 1.175 102 L HN -0.049 nan 8.230 nan 0.000 0.448 103 K N 1.668 122.265 120.400 0.328 0.000 2.221 103 K HA 0.298 4.606 4.320 -0.019 0.000 0.258 103 K C -0.542 176.155 176.600 0.163 0.000 0.944 103 K CA -0.852 55.553 56.287 0.197 0.000 0.823 103 K CB 1.592 34.183 32.500 0.152 0.000 1.113 103 K HN 0.395 nan 8.250 nan 0.000 0.431 104 E N 0.774 121.032 120.200 0.096 0.000 2.729 104 E HA -0.052 4.287 4.350 -0.019 0.000 0.246 104 E C 0.793 177.420 176.600 0.044 0.000 0.984 104 E CA 1.251 57.691 56.400 0.067 0.000 0.951 104 E CB 0.116 29.842 29.700 0.044 0.000 0.914 104 E HN 0.834 nan 8.360 nan 0.000 0.509 105 G N 4.094 112.920 108.800 0.044 0.000 2.168 105 G HA2 -0.361 3.587 3.960 -0.019 0.000 0.263 105 G HA3 -0.361 3.587 3.960 -0.019 0.000 0.263 105 G C 0.316 175.196 174.900 -0.033 0.000 0.977 105 G CA 0.735 45.842 45.100 0.013 0.000 0.659 105 G HN 0.572 nan 8.290 nan 0.000 0.533 106 E N 0.530 120.688 120.200 -0.070 0.000 2.257 106 E HA 0.365 4.703 4.350 -0.019 0.000 0.278 106 E C 0.538 176.956 176.600 -0.303 0.000 1.049 106 E CA -0.397 55.837 56.400 -0.276 0.000 0.876 106 E CB 0.230 29.609 29.700 -0.536 0.000 1.035 106 E HN 0.391 nan 8.360 nan 0.000 0.419 107 Q N 4.602 124.263 119.800 -0.231 0.000 2.402 107 Q HA 0.084 4.412 4.340 -0.019 0.000 0.238 107 Q C -1.238 174.657 176.000 -0.175 0.000 1.126 107 Q CA -0.296 55.441 55.803 -0.112 0.000 0.904 107 Q CB 0.225 28.931 28.738 -0.054 0.000 1.357 107 Q HN 0.518 nan 8.270 nan 0.000 0.491 108 Y N 1.714 122.037 120.300 0.038 0.000 2.295 108 Y HA 0.219 4.771 4.550 0.002 0.000 0.331 108 Y C 0.563 176.492 175.900 0.048 0.000 1.311 108 Y CA -0.477 57.645 58.100 0.037 0.000 1.430 108 Y CB 0.705 39.184 38.460 0.032 0.000 1.339 108 Y HN 0.442 nan 8.280 nan 0.000 0.552 109 M N 2.766 122.498 119.600 0.219 0.000 2.336 109 M HA 0.298 4.766 4.480 -0.019 0.000 0.342 109 M C -0.879 175.500 176.300 0.133 0.000 1.128 109 M CA -0.844 54.538 55.300 0.138 0.000 1.016 109 M CB 0.875 33.554 32.600 0.132 0.000 1.665 109 M HN 0.594 nan 8.290 nan 0.000 0.445 110 F N 1.879 121.803 119.950 -0.043 0.000 2.497 110 F HA 0.975 5.489 4.527 -0.021 0.000 0.331 110 F C -0.964 174.791 175.800 -0.075 0.000 1.060 110 F CA -1.200 56.520 58.000 -0.468 0.000 0.989 110 F CB 1.182 39.706 39.000 -0.793 0.000 1.245 110 F HN 0.562 nan 8.300 nan 0.000 0.486 111 F N -0.618 119.282 119.950 -0.082 0.000 2.842 111 F HA 0.471 4.984 4.527 -0.023 0.000 0.319 111 F C -1.674 174.296 175.800 0.283 0.000 1.159 111 F CA -1.997 56.084 58.000 0.136 0.000 0.902 111 F CB 0.213 39.197 39.000 -0.027 0.000 1.311 111 F HN 0.851 nan 8.300 nan 0.000 0.453 112 C N 1.926 121.520 119.300 0.490 0.000 2.307 112 C HA 0.798 5.246 4.460 -0.019 0.000 0.340 112 C C 1.307 176.512 174.990 0.357 0.000 1.275 112 C CA 0.431 59.655 59.018 0.343 0.000 1.811 112 C CB 0.035 27.871 27.740 0.160 0.000 2.372 112 C HN 1.095 nan 8.230 nan 0.000 0.531 113 A N 4.677 127.668 122.820 0.285 0.000 2.132 113 A HA 0.492 4.800 4.320 -0.019 0.000 0.213 113 A C 1.378 178.953 177.584 -0.014 0.000 1.154 113 A CA 0.828 53.007 52.037 0.235 0.000 0.753 113 A CB -0.597 18.552 19.000 0.248 0.000 0.826 113 A HN 1.464 nan 8.150 nan 0.000 0.469 114 A N 0.311 123.054 122.820 -0.129 0.000 2.555 114 A HA 0.431 4.740 4.320 -0.019 0.000 0.233 114 A C 0.981 178.039 177.584 -0.876 0.000 1.060 114 A CA 0.141 51.783 52.037 -0.658 0.000 0.759 114 A CB -0.491 18.185 19.000 -0.541 0.000 0.995 114 A HN 1.713 nan 8.150 nan 0.000 0.506 115 A N 1.873 123.883 122.820 -1.351 0.000 2.567 115 A HA 0.442 4.751 4.320 -0.019 0.000 0.263 115 A C 1.573 178.967 177.584 -0.317 0.000 1.030 115 A CA 1.292 52.910 52.037 -0.700 0.000 0.833 115 A CB -1.440 17.240 19.000 -0.533 0.000 0.924 115 A HN 2.743 nan 8.150 nan 0.000 0.518 116 A N 2.000 124.731 122.820 -0.147 0.000 3.021 116 A HA -0.233 4.076 4.320 -0.019 0.000 0.257 116 A C 0.967 178.629 177.584 0.130 0.000 1.277 116 A CA 1.692 53.728 52.037 -0.002 0.000 1.012 116 A CB -2.795 16.215 19.000 0.017 0.000 1.147 116 A HN 1.128 nan 8.150 nan 0.000 0.861 117 H N -1.561 117.458 119.070 -0.086 0.000 2.520 117 H HA 0.277 4.822 4.556 -0.020 0.000 0.279 117 H C 2.535 177.826 175.328 -0.061 0.000 0.990 117 H CA 0.564 56.577 56.048 -0.060 0.000 1.288 117 H CB 0.171 29.918 29.762 -0.025 0.000 1.446 117 H HN 0.760 nan 8.280 nan 0.000 0.538 118 A N 1.549 124.416 122.820 0.079 0.000 1.986 118 A HA -0.212 4.097 4.320 -0.019 0.000 0.220 118 A C 2.529 180.094 177.584 -0.031 0.000 1.171 118 A CA 1.513 53.564 52.037 0.024 0.000 0.640 118 A CB -0.692 18.260 19.000 -0.079 0.000 0.811 118 A HN 0.456 nan 8.150 nan 0.000 0.451 119 A N -0.680 122.116 122.820 -0.040 0.000 1.902 119 A HA 0.231 4.540 4.320 -0.019 0.000 0.217 119 A C 2.256 179.810 177.584 -0.050 0.000 1.181 119 A CA 1.966 53.972 52.037 -0.053 0.000 0.623 119 A CB -0.627 18.345 19.000 -0.047 0.000 0.818 119 A HN 1.168 nan 8.150 nan 0.000 0.443 120 A N -1.922 120.864 122.820 -0.058 0.000 2.348 120 A HA 0.571 4.879 4.320 -0.019 0.000 0.224 120 A C 0.784 178.309 177.584 -0.098 0.000 1.227 120 A CA -0.046 51.946 52.037 -0.075 0.000 0.885 120 A CB -0.058 18.883 19.000 -0.099 0.000 0.933 120 A HN 0.402 nan 8.150 nan 0.000 0.506 121 M N 1.519 121.063 119.600 -0.094 0.000 1.986 121 M HA 0.293 4.762 4.480 -0.019 0.000 0.247 121 M C -0.918 175.454 176.300 0.120 0.000 0.851 121 M CA -0.136 55.073 55.300 -0.151 0.000 0.785 121 M CB 0.969 33.263 32.600 -0.510 0.000 1.554 121 M HN 0.395 nan 8.290 nan 0.000 0.361 122 K N 0.396 120.881 120.400 0.141 0.000 2.579 122 K HA 0.966 5.275 4.320 -0.019 0.000 0.284 122 K C -0.975 175.411 176.600 -0.357 0.000 0.990 122 K CA -1.031 55.231 56.287 -0.041 0.000 0.880 122 K CB 2.292 34.760 32.500 -0.053 0.000 1.488 122 K HN 0.443 nan 8.250 nan 0.000 0.425 123 G N 0.027 108.276 108.800 -0.920 0.000 2.489 123 G HA2 0.502 4.450 3.960 -0.019 0.000 0.305 123 G HA3 0.502 4.450 3.960 -0.019 0.000 0.305 123 G C -1.474 172.999 174.900 -0.711 0.000 1.311 123 G CA -0.365 44.184 45.100 -0.920 0.000 0.813 123 G HN 0.872 nan 8.290 nan 0.000 0.480 124 T N -1.868 112.612 114.554 -0.123 0.000 2.888 124 T HA 0.762 5.101 4.350 -0.019 0.000 0.284 124 T C -0.695 174.241 174.700 0.393 0.000 1.017 124 T CA -0.687 61.485 62.100 0.119 0.000 1.022 124 T CB 2.011 70.928 68.868 0.081 0.000 1.013 124 T HN 0.923 nan 8.240 nan 0.000 0.465 125 L N 1.702 123.141 121.223 0.360 0.000 2.381 125 L HA 0.721 5.050 4.340 -0.019 0.000 0.274 125 L C -1.087 175.948 176.870 0.276 0.000 0.988 125 L CA -0.251 54.789 54.840 0.333 0.000 0.824 125 L CB 2.115 44.398 42.059 0.374 0.000 1.263 125 L HN 0.962 nan 8.230 nan 0.000 0.410 126 T N 4.842 119.499 114.554 0.172 0.000 2.916 126 T HA 0.390 4.728 4.350 -0.019 0.000 0.298 126 T C -0.935 173.813 174.700 0.081 0.000 1.031 126 T CA -0.456 61.733 62.100 0.149 0.000 0.993 126 T CB 1.820 70.743 68.868 0.091 0.000 1.045 126 T HN 0.429 nan 8.240 nan 0.000 0.454 127 L N 4.252 125.539 121.223 0.107 0.000 2.367 127 L HA 0.556 4.885 4.340 -0.019 0.000 0.275 127 L C 0.264 177.157 176.870 0.038 0.000 1.129 127 L CA 0.308 55.179 54.840 0.052 0.000 0.839 127 L CB 0.035 42.146 42.059 0.087 0.000 1.133 127 L HN 0.723 nan 8.230 nan 0.000 0.453 128 K N 0.000 120.409 120.400 0.015 0.000 2.780 128 K HA 0.000 4.309 4.320 -0.019 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.508 32.500 0.013 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543