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 3ib6_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTHVIWDMGE TLNTVPNTRY DHHPLDTYPE VVLRKNAKET LEKVKQLGFK DATA SEQUENCE QAILSNTATS DTEVIKRVLT NFGIIDYFDF IYASNSELQP GKMEKPDKTI DATA SEQUENCE FDFTLNALQI DKTEAVMVGN TFESDIIGAN RAGIHAIWLQ NPEVCLQDER DATA SEQUENCE LPLVAPPFVI PVWDLADVPE ALLLLKKIS 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.022 176.870 0.253 0.000 1.165 2 L CA 0.000 54.973 54.840 0.221 0.000 0.813 2 L CB 0.000 42.208 42.059 0.249 0.000 0.961 3 T N -1.371 113.358 114.554 0.292 0.000 2.969 3 T HA 0.427 4.782 4.350 0.009 0.000 0.258 3 T C 0.263 175.089 174.700 0.210 0.000 0.962 3 T CA 0.219 62.456 62.100 0.228 0.000 0.903 3 T CB 0.022 69.017 68.868 0.213 0.000 1.177 3 T HN 0.495 nan 8.240 nan 0.000 0.511 4 H N 0.198 119.416 119.070 0.247 0.000 2.667 4 H HA 0.720 5.286 4.556 0.017 0.000 0.353 4 H C -1.350 174.047 175.328 0.114 0.000 1.072 4 H CA -0.562 55.598 56.048 0.187 0.000 1.214 4 H CB 2.188 32.019 29.762 0.116 0.000 1.600 4 H HN 0.040 nan 8.280 nan 0.000 0.527 5 V N 5.250 125.265 119.914 0.168 0.000 2.384 5 V HA 0.327 4.452 4.120 0.009 0.000 0.287 5 V C -0.065 176.044 176.094 0.025 0.000 1.020 5 V CA -0.586 61.679 62.300 -0.059 0.000 0.850 5 V CB 1.133 32.805 31.823 -0.251 0.000 0.987 5 V HN 0.619 nan 8.190 nan 0.000 0.436 6 I N 4.107 124.660 120.570 -0.029 0.000 2.321 6 I HA 0.391 4.567 4.170 0.009 0.000 0.291 6 I C -0.836 175.298 176.117 0.028 0.000 0.998 6 I CA -0.229 61.133 61.300 0.104 0.000 1.227 6 I CB 1.236 39.322 38.000 0.143 0.000 1.368 6 I HN 0.550 nan 8.210 nan 0.000 0.466 7 W N 4.834 126.215 121.300 0.135 0.000 2.478 7 W HA 0.319 4.985 4.660 0.009 0.000 0.318 7 W C 0.249 176.800 176.519 0.053 0.000 1.062 7 W CA -0.304 57.099 57.345 0.096 0.000 1.210 7 W CB 1.096 30.623 29.460 0.112 0.000 1.325 7 W HN 0.367 nan 8.180 nan 0.000 0.496 8 D N 2.014 122.603 120.400 0.315 0.000 2.344 8 D HA 0.174 4.819 4.640 0.009 0.000 0.244 8 D C 0.421 176.836 176.300 0.192 0.000 1.134 8 D CA 0.308 54.429 54.000 0.202 0.000 0.930 8 D CB 1.321 42.218 40.800 0.161 0.000 1.175 8 D HN 0.348 nan 8.370 nan 0.000 0.437 9 M N 0.734 120.393 119.600 0.100 0.000 2.473 9 M HA 0.196 4.681 4.480 0.009 0.000 0.230 9 M C 1.104 177.441 176.300 0.063 0.000 1.226 9 M CA 0.213 55.551 55.300 0.064 0.000 1.235 9 M CB -0.475 32.145 32.600 0.033 0.000 1.162 9 M HN 0.463 nan 8.290 nan 0.000 0.486 10 G N 1.898 110.725 108.800 0.045 0.000 2.097 10 G HA2 -0.068 3.897 3.960 0.009 0.000 0.256 10 G HA3 -0.068 3.897 3.960 0.009 0.000 0.256 10 G C -0.066 174.858 174.900 0.039 0.000 1.082 10 G CA 0.196 45.314 45.100 0.030 0.000 0.956 10 G HN 0.690 nan 8.290 nan 0.000 0.420 11 E N 1.153 121.367 120.200 0.024 0.000 2.791 11 E HA -0.233 4.123 4.350 0.009 0.000 0.271 11 E C 0.997 177.622 176.600 0.042 0.000 1.044 11 E CA 1.133 57.545 56.400 0.021 0.000 0.814 11 E CB -1.552 28.160 29.700 0.020 0.000 1.400 11 E HN 0.605 nan 8.360 nan 0.000 0.423 12 T N -1.065 113.526 114.554 0.061 0.000 3.429 12 T HA 0.206 4.562 4.350 0.009 0.000 0.212 12 T C 1.562 176.298 174.700 0.060 0.000 0.980 12 T CA 0.060 62.226 62.100 0.110 0.000 1.201 12 T CB 0.023 69.019 68.868 0.212 0.000 1.289 12 T HN 0.017 nan 8.240 nan 0.000 0.346 13 L N 1.814 123.051 121.223 0.022 0.000 2.179 13 L HA 0.232 4.578 4.340 0.009 0.000 0.208 13 L C 0.953 177.738 176.870 -0.142 0.000 1.096 13 L CA 0.720 55.490 54.840 -0.116 0.000 0.779 13 L CB -0.091 41.867 42.059 -0.168 0.000 0.922 13 L HN 0.507 nan 8.230 nan 0.000 0.443 14 N N -2.542 116.111 118.700 -0.079 0.000 2.902 14 N HA 0.150 4.896 4.740 0.009 0.000 0.268 14 N C -0.944 174.548 175.510 -0.031 0.000 1.450 14 N CA -0.534 52.452 53.050 -0.108 0.000 0.819 14 N CB 1.943 40.389 38.487 -0.068 0.000 1.540 14 N HN -0.368 nan 8.380 nan 0.000 0.545 15 T N 0.012 114.554 114.554 -0.020 0.000 2.934 15 T HA 0.504 4.859 4.350 0.009 0.000 0.283 15 T C 0.045 174.749 174.700 0.007 0.000 1.005 15 T CA -0.556 61.539 62.100 -0.008 0.000 1.041 15 T CB 0.792 69.653 68.868 -0.011 0.000 1.042 15 T HN 0.449 nan 8.240 nan 0.000 0.505 16 V N 1.662 121.563 119.914 -0.022 0.000 2.975 16 V HA 0.751 4.876 4.120 0.009 0.000 0.318 16 V C -2.659 173.366 176.094 -0.115 0.000 1.077 16 V CA -2.714 59.546 62.300 -0.067 0.000 1.000 16 V CB 0.641 32.424 31.823 -0.066 0.000 1.066 16 V HN 0.643 nan 8.190 nan 0.000 0.452 17 P HA 0.201 nan 4.420 nan 0.000 0.270 17 P C 0.405 177.633 177.300 -0.120 0.000 1.227 17 P CA -0.055 62.851 63.100 -0.323 0.000 0.788 17 P CB 0.333 31.558 31.700 -0.791 0.000 0.926 18 N N -0.046 118.636 118.700 -0.030 0.000 2.223 18 N HA -0.106 4.640 4.740 0.009 0.000 0.185 18 N C 1.394 176.919 175.510 0.025 0.000 1.016 18 N CA 1.742 54.802 53.050 0.018 0.000 0.863 18 N CB -0.887 37.633 38.487 0.055 0.000 0.983 18 N HN 0.554 nan 8.380 nan 0.000 0.429 19 T N -2.603 111.976 114.554 0.042 0.000 3.160 19 T HA 0.206 4.562 4.350 0.009 0.000 0.257 19 T C 1.506 176.225 174.700 0.031 0.000 1.147 19 T CA 1.279 63.427 62.100 0.081 0.000 1.064 19 T CB -0.029 68.960 68.868 0.201 0.000 0.949 19 T HN 0.454 nan 8.240 nan 0.000 0.526 20 R N -1.223 119.255 120.500 -0.037 0.000 1.384 20 R HA -0.242 4.103 4.340 0.009 0.000 0.053 20 R C 0.958 177.189 176.300 -0.115 0.000 0.951 20 R CA 2.787 58.850 56.100 -0.062 0.000 1.970 20 R CB -2.711 27.576 30.300 -0.022 0.000 0.294 20 R HN 1.689 nan 8.270 nan 0.000 0.723 21 Y N 3.044 123.271 120.300 -0.122 0.000 2.309 21 Y HA 0.506 5.062 4.550 0.009 0.000 0.327 21 Y C 0.669 176.390 175.900 -0.297 0.000 1.172 21 Y CA -0.697 57.257 58.100 -0.244 0.000 1.280 21 Y CB 0.625 38.861 38.460 -0.374 0.000 1.234 21 Y HN 0.827 nan 8.280 nan 0.000 0.512 22 D N 1.635 121.880 120.400 -0.259 0.000 2.402 22 D HA 0.056 4.701 4.640 0.009 0.000 0.235 22 D C 0.278 176.504 176.300 -0.123 0.000 1.226 22 D CA -0.139 53.800 54.000 -0.102 0.000 0.918 22 D CB -0.122 40.669 40.800 -0.014 0.000 1.043 22 D HN 0.782 nan 8.370 nan 0.000 0.506 23 H N 1.168 120.289 119.070 0.085 0.000 2.512 23 H HA 0.027 4.589 4.556 0.010 0.000 0.279 23 H C 0.315 175.472 175.328 -0.286 0.000 0.999 23 H CA 0.547 56.527 56.048 -0.114 0.000 1.283 23 H CB 0.577 30.225 29.762 -0.191 0.000 1.421 23 H HN 0.527 nan 8.280 nan 0.000 0.554 24 H N -0.070 119.165 119.070 0.276 0.000 2.710 24 H HA 0.263 4.825 4.556 0.010 0.000 0.361 24 H C -2.264 173.135 175.328 0.119 0.000 1.175 24 H CA -2.298 53.804 56.048 0.089 0.000 1.206 24 H CB 1.411 31.097 29.762 -0.128 0.000 1.750 24 H HN -0.038 nan 8.280 nan 0.000 0.553 25 P HA -0.078 nan 4.420 nan 0.000 0.265 25 P C 1.071 178.465 177.300 0.156 0.000 1.193 25 P CA -0.109 63.048 63.100 0.094 0.000 0.765 25 P CB 0.694 32.409 31.700 0.024 0.000 0.823 26 L N 3.899 125.226 121.223 0.173 0.000 2.127 26 L HA -0.202 4.144 4.340 0.009 0.000 0.211 26 L C 1.534 178.522 176.870 0.198 0.000 1.089 26 L CA 2.066 57.056 54.840 0.250 0.000 0.757 26 L CB -1.027 41.077 42.059 0.075 0.000 0.899 26 L HN 0.378 nan 8.230 nan 0.000 0.434 27 D N -2.370 118.056 120.400 0.044 0.000 2.348 27 D HA -0.145 4.500 4.640 0.009 0.000 0.216 27 D C 1.637 177.923 176.300 -0.024 0.000 0.970 27 D CA 1.150 55.138 54.000 -0.020 0.000 0.889 27 D CB -0.890 39.868 40.800 -0.069 0.000 0.912 27 D HN 0.518 nan 8.370 nan 0.000 0.524 28 T N -3.387 111.125 114.554 -0.071 0.000 3.129 28 T HA 0.062 4.418 4.350 0.009 0.000 0.251 28 T C 0.053 174.591 174.700 -0.270 0.000 1.117 28 T CA -0.429 61.553 62.100 -0.197 0.000 1.034 28 T CB -0.790 67.902 68.868 -0.295 0.000 0.968 28 T HN 0.048 nan 8.240 nan 0.000 0.526 29 Y N 1.707 122.011 120.300 0.007 0.000 2.434 29 Y HA 0.399 4.954 4.550 0.009 0.000 0.341 29 Y C -1.774 174.145 175.900 0.031 0.000 0.965 29 Y CA -2.755 55.360 58.100 0.024 0.000 1.205 29 Y CB 1.547 40.035 38.460 0.045 0.000 1.121 29 Y HN 0.045 nan 8.280 nan 0.000 0.507 30 P HA -0.169 nan 4.420 nan 0.000 0.223 30 P C 1.241 178.619 177.300 0.129 0.000 1.151 30 P CA 1.147 64.312 63.100 0.110 0.000 0.787 30 P CB 0.374 32.113 31.700 0.064 0.000 0.788 31 E N -0.230 120.057 120.200 0.145 0.000 2.478 31 E HA -0.037 4.318 4.350 0.009 0.000 0.198 31 E C 0.114 176.780 176.600 0.110 0.000 1.046 31 E CA 0.486 56.951 56.400 0.109 0.000 0.870 31 E CB -0.627 29.127 29.700 0.091 0.000 0.818 31 E HN 0.061 nan 8.360 nan 0.000 0.527 32 V N 1.876 121.887 119.914 0.162 0.000 2.385 32 V HA 0.286 4.412 4.120 0.009 0.000 0.269 32 V C -0.124 176.159 176.094 0.314 0.000 1.043 32 V CA -0.410 62.005 62.300 0.191 0.000 0.906 32 V CB 1.199 33.141 31.823 0.197 0.000 0.995 32 V HN 0.082 nan 8.190 nan 0.000 0.467 33 V N 5.679 125.711 119.914 0.198 0.000 3.147 33 V HA 0.380 4.505 4.120 0.009 0.000 0.299 33 V C -0.762 175.102 176.094 -0.383 0.000 1.302 33 V CA -0.851 61.453 62.300 0.007 0.000 1.015 33 V CB 2.536 34.374 31.823 0.024 0.000 1.086 33 V HN 0.619 nan 8.190 nan 0.000 0.437 34 L N 3.485 124.254 121.223 -0.758 0.000 2.529 34 L HA 0.199 4.544 4.340 0.009 0.000 0.287 34 L C 0.835 177.534 176.870 -0.285 0.000 1.241 34 L CA 1.055 55.527 54.840 -0.614 0.000 0.857 34 L CB -0.186 41.566 42.059 -0.512 0.000 1.113 34 L HN 0.603 nan 8.230 nan 0.000 0.504 35 R N 1.545 121.914 120.500 -0.217 0.000 2.607 35 R HA 0.514 4.859 4.340 0.009 0.000 0.261 35 R C -0.102 176.139 176.300 -0.098 0.000 1.051 35 R CA -0.746 55.281 56.100 -0.122 0.000 1.110 35 R CB 0.302 30.549 30.300 -0.088 0.000 1.158 35 R HN 0.574 nan 8.270 nan 0.000 0.543 36 K N 1.317 121.684 120.400 -0.055 0.000 2.453 36 K HA -0.049 4.277 4.320 0.009 0.000 0.280 36 K C 0.118 176.700 176.600 -0.030 0.000 1.045 36 K CA 0.838 57.106 56.287 -0.032 0.000 1.059 36 K CB -1.060 31.439 32.500 -0.002 0.000 0.901 36 K HN 0.931 nan 8.250 nan 0.000 0.475 37 N N -0.477 118.200 118.700 -0.039 0.000 2.979 37 N HA -0.233 4.512 4.740 0.009 0.000 0.234 37 N C 1.303 176.768 175.510 -0.075 0.000 0.938 37 N CA 0.906 53.935 53.050 -0.035 0.000 0.961 37 N CB -1.335 37.152 38.487 0.000 0.000 1.089 37 N HN 0.863 nan 8.380 nan 0.000 0.576 38 A N 0.748 123.496 122.820 -0.120 0.000 1.845 38 A HA -0.130 4.196 4.320 0.009 0.000 0.215 38 A C 1.910 179.353 177.584 -0.235 0.000 1.195 38 A CA 1.919 53.836 52.037 -0.201 0.000 0.616 38 A CB -0.382 18.474 19.000 -0.239 0.000 0.832 38 A HN 0.347 nan 8.150 nan 0.000 0.443 39 K N -0.555 119.738 120.400 -0.179 0.000 2.089 39 K HA -0.233 4.093 4.320 0.009 0.000 0.210 39 K C 2.007 178.518 176.600 -0.148 0.000 1.048 39 K CA 2.081 58.278 56.287 -0.151 0.000 0.926 39 K CB -0.161 32.308 32.500 -0.053 0.000 0.714 39 K HN 0.549 nan 8.250 nan 0.000 0.448 40 E N -0.703 119.441 120.200 -0.093 0.000 2.107 40 E HA -0.095 4.261 4.350 0.009 0.000 0.191 40 E C 1.936 178.500 176.600 -0.060 0.000 0.982 40 E CA 1.454 57.823 56.400 -0.052 0.000 0.809 40 E CB -0.103 29.585 29.700 -0.019 0.000 0.756 40 E HN 0.219 nan 8.360 nan 0.000 0.459 41 T N 1.063 115.573 114.554 -0.074 0.000 2.708 41 T HA -0.114 4.241 4.350 0.009 0.000 0.266 41 T C 1.875 176.532 174.700 -0.072 0.000 1.037 41 T CA 0.913 62.999 62.100 -0.023 0.000 1.146 41 T CB -0.292 68.590 68.868 0.023 0.000 0.865 41 T HN 0.057 nan 8.240 nan 0.000 0.435 42 L N 0.667 121.708 121.223 -0.303 0.000 2.042 42 L HA -0.144 4.202 4.340 0.009 0.000 0.210 42 L C 2.823 179.396 176.870 -0.495 0.000 1.076 42 L CA 1.437 55.931 54.840 -0.577 0.000 0.749 42 L CB -0.485 40.895 42.059 -1.131 0.000 0.893 42 L HN 0.223 nan 8.230 nan 0.000 0.432 43 E N 0.654 120.671 120.200 -0.306 0.000 2.072 43 E HA -0.241 4.114 4.350 0.009 0.000 0.191 43 E C 2.114 178.750 176.600 0.061 0.000 0.985 43 E CA 1.459 57.871 56.400 0.021 0.000 0.801 43 E CB -0.015 29.744 29.700 0.098 0.000 0.750 43 E HN 0.227 nan 8.360 nan 0.000 0.452 44 K N -0.438 119.983 120.400 0.034 0.000 2.057 44 K HA -0.085 4.240 4.320 0.009 0.000 0.207 44 K C 1.995 178.674 176.600 0.131 0.000 1.049 44 K CA 1.363 57.697 56.287 0.078 0.000 0.931 44 K CB -0.108 32.434 32.500 0.070 0.000 0.714 44 K HN 0.055 nan 8.250 nan 0.000 0.440 45 V N 1.926 121.925 119.914 0.141 0.000 2.332 45 V HA -0.267 3.859 4.120 0.009 0.000 0.248 45 V C 2.429 178.702 176.094 0.299 0.000 1.055 45 V CA 2.050 64.493 62.300 0.239 0.000 1.038 45 V CB -0.485 31.477 31.823 0.232 0.000 0.651 45 V HN 0.430 nan 8.190 nan 0.000 0.450 46 K N -0.255 120.272 120.400 0.213 0.000 2.057 46 K HA -0.220 4.106 4.320 0.009 0.000 0.207 46 K C 2.159 178.849 176.600 0.150 0.000 1.049 46 K CA 1.680 58.091 56.287 0.207 0.000 0.931 46 K CB -0.109 32.547 32.500 0.259 0.000 0.714 46 K HN 0.526 nan 8.250 nan 0.000 0.440 47 Q N 0.234 120.116 119.800 0.136 0.000 2.230 47 Q HA -0.031 4.314 4.340 0.009 0.000 0.202 47 Q C 1.903 177.949 176.000 0.077 0.000 0.963 47 Q CA 0.710 56.567 55.803 0.090 0.000 0.866 47 Q CB 0.107 28.892 28.738 0.078 0.000 0.931 47 Q HN 0.356 nan 8.270 nan 0.000 0.452 48 L N -0.439 120.865 121.223 0.135 0.000 2.622 48 L HA 0.027 4.373 4.340 0.009 0.000 0.233 48 L C 1.166 177.970 176.870 -0.109 0.000 1.156 48 L CA 0.608 55.504 54.840 0.094 0.000 0.866 48 L CB -0.296 41.945 42.059 0.303 0.000 0.980 48 L HN 0.384 nan 8.230 nan 0.000 0.448 49 G N -0.752 108.021 108.800 -0.046 0.000 2.141 49 G HA2 -0.282 3.684 3.960 0.009 0.000 0.231 49 G HA3 -0.282 3.684 3.960 0.009 0.000 0.231 49 G C 0.081 174.859 174.900 -0.203 0.000 0.984 49 G CA -0.541 44.474 45.100 -0.141 0.000 0.660 49 G HN 0.191 nan 8.290 nan 0.000 0.525 50 F N 1.253 121.211 119.950 0.012 0.000 2.384 50 F HA 0.576 5.107 4.527 0.007 0.000 0.338 50 F C 1.057 176.837 175.800 -0.033 0.000 1.103 50 F CA -0.575 57.418 58.000 -0.011 0.000 1.157 50 F CB 0.931 39.948 39.000 0.029 0.000 1.167 50 F HN -0.234 nan 8.300 nan 0.000 0.529 51 K N 2.630 123.038 120.400 0.013 0.000 2.154 51 K HA 0.360 4.686 4.320 0.009 0.000 0.264 51 K C -0.495 176.181 176.600 0.127 0.000 1.008 51 K CA -0.409 55.846 56.287 -0.055 0.000 0.937 51 K CB 1.068 33.324 32.500 -0.406 0.000 1.002 51 K HN 0.688 nan 8.250 nan 0.000 0.469 52 Q N -0.214 119.746 119.800 0.267 0.000 2.433 52 Q HA 0.764 5.110 4.340 0.009 0.000 0.279 52 Q C -1.253 175.135 176.000 0.646 0.000 1.105 52 Q CA -1.126 54.966 55.803 0.481 0.000 0.815 52 Q CB 2.516 31.579 28.738 0.541 0.000 1.403 52 Q HN 0.664 nan 8.270 nan 0.000 0.435 53 A N 1.589 124.854 122.820 0.741 0.000 2.574 53 A HA 0.671 4.997 4.320 0.009 0.000 0.297 53 A C -1.541 176.302 177.584 0.432 0.000 1.062 53 A CA -0.562 51.840 52.037 0.609 0.000 0.686 53 A CB 1.390 20.700 19.000 0.517 0.000 1.285 53 A HN 0.560 nan 8.150 nan 0.000 0.403 54 I N 1.931 122.599 120.570 0.164 0.000 2.378 54 I HA 0.470 4.646 4.170 0.009 0.000 0.291 54 I C -1.173 175.027 176.117 0.139 0.000 0.992 54 I CA -0.435 60.857 61.300 -0.013 0.000 1.154 54 I CB 1.324 39.097 38.000 -0.378 0.000 1.315 54 I HN 0.575 nan 8.210 nan 0.000 0.448 55 L N 6.545 127.865 121.223 0.161 0.000 2.446 55 L HA 0.491 4.837 4.340 0.009 0.000 0.268 55 L C -0.658 176.263 176.870 0.086 0.000 0.975 55 L CA 0.150 55.093 54.840 0.172 0.000 0.848 55 L CB 1.561 43.714 42.059 0.158 0.000 1.225 55 L HN 0.586 nan 8.230 nan 0.000 0.410 56 S N 4.058 119.792 115.700 0.057 0.000 2.571 56 S HA 0.626 5.101 4.470 0.009 0.000 0.284 56 S C -1.040 173.556 174.600 -0.007 0.000 1.128 56 S CA -0.792 57.417 58.200 0.016 0.000 0.970 56 S CB 0.929 64.122 63.200 -0.011 0.000 1.039 56 S HN 0.617 nan 8.310 nan 0.000 0.485 57 N N 3.020 121.715 118.700 -0.010 0.000 2.497 57 N HA 0.428 5.173 4.740 0.009 0.000 0.271 57 N C 0.078 175.558 175.510 -0.049 0.000 1.142 57 N CA 0.084 53.118 53.050 -0.026 0.000 0.965 57 N CB 1.417 39.892 38.487 -0.018 0.000 1.077 57 N HN 0.823 nan 8.380 nan 0.000 0.462 58 T N -2.648 111.864 114.554 -0.071 0.000 2.864 58 T HA 0.783 5.138 4.350 0.009 0.000 0.289 58 T C 0.613 175.259 174.700 -0.090 0.000 1.082 58 T CA -0.700 61.349 62.100 -0.086 0.000 1.009 58 T CB 1.714 70.523 68.868 -0.098 0.000 1.234 58 T HN 0.256 nan 8.240 nan 0.000 0.526 59 A N 0.047 122.805 122.820 -0.102 0.000 1.944 59 A HA 0.413 4.739 4.320 0.009 0.000 0.209 59 A C 2.022 179.556 177.584 -0.083 0.000 1.328 59 A CA 0.752 52.727 52.037 -0.103 0.000 0.693 59 A CB -0.580 18.323 19.000 -0.161 0.000 0.994 59 A HN 0.767 nan 8.150 nan 0.000 0.485 60 T N -0.163 114.345 114.554 -0.076 0.000 2.975 60 T HA 0.239 4.594 4.350 0.009 0.000 0.257 60 T C 0.199 174.872 174.700 -0.045 0.000 1.003 60 T CA 0.251 62.320 62.100 -0.051 0.000 0.932 60 T CB 0.051 68.898 68.868 -0.036 0.000 1.087 60 T HN 0.239 nan 8.240 nan 0.000 0.512 61 S N 3.362 119.029 115.700 -0.054 0.000 2.438 61 S HA 0.407 4.883 4.470 0.009 0.000 0.293 61 S C -0.381 174.152 174.600 -0.111 0.000 1.141 61 S CA -1.010 57.154 58.200 -0.060 0.000 1.080 61 S CB 1.013 64.188 63.200 -0.042 0.000 0.978 61 S HN 0.513 nan 8.310 nan 0.000 0.479 62 D N 1.673 122.003 120.400 -0.117 0.000 2.466 62 D HA 0.238 4.883 4.640 0.009 0.000 0.262 62 D C 1.103 177.284 176.300 -0.198 0.000 1.177 62 D CA -0.636 53.261 54.000 -0.171 0.000 1.035 62 D CB -0.334 40.386 40.800 -0.135 0.000 1.105 62 D HN 0.259 nan 8.370 nan 0.000 0.551 63 T N -0.376 114.021 114.554 -0.262 0.000 2.737 63 T HA -0.140 4.215 4.350 0.009 0.000 0.269 63 T C 1.328 175.936 174.700 -0.153 0.000 1.040 63 T CA 1.381 63.329 62.100 -0.253 0.000 1.142 63 T CB -0.140 68.562 68.868 -0.277 0.000 0.861 63 T HN 0.402 nan 8.240 nan 0.000 0.456 64 E N 0.589 120.720 120.200 -0.115 0.000 2.106 64 E HA -0.027 4.328 4.350 0.009 0.000 0.192 64 E C 2.467 179.020 176.600 -0.078 0.000 0.984 64 E CA 0.502 56.854 56.400 -0.080 0.000 0.806 64 E CB -0.542 29.123 29.700 -0.059 0.000 0.750 64 E HN 0.338 nan 8.360 nan 0.000 0.458 65 V N 1.089 120.952 119.914 -0.085 0.000 2.358 65 V HA -0.223 3.903 4.120 0.009 0.000 0.246 65 V C 2.312 178.350 176.094 -0.093 0.000 1.047 65 V CA 1.186 63.441 62.300 -0.076 0.000 1.035 65 V CB -0.351 31.435 31.823 -0.062 0.000 0.658 65 V HN 0.134 nan 8.190 nan 0.000 0.452 66 I N -0.275 120.230 120.570 -0.109 0.000 2.315 66 I HA -0.186 3.990 4.170 0.009 0.000 0.248 66 I C 2.384 178.432 176.117 -0.116 0.000 1.117 66 I CA 1.549 62.777 61.300 -0.120 0.000 1.404 66 I CB -0.468 37.450 38.000 -0.137 0.000 1.071 66 I HN 0.208 nan 8.210 nan 0.000 0.419 67 K N -0.291 120.051 120.400 -0.097 0.000 2.063 67 K HA -0.241 4.084 4.320 0.009 0.000 0.208 67 K C 2.319 178.879 176.600 -0.066 0.000 1.048 67 K CA 1.565 57.815 56.287 -0.062 0.000 0.928 67 K CB -0.232 32.240 32.500 -0.046 0.000 0.713 67 K HN 0.183 nan 8.250 nan 0.000 0.442 68 R N 0.792 121.242 120.500 -0.083 0.000 2.096 68 R HA -0.109 4.237 4.340 0.009 0.000 0.235 68 R C 2.086 178.292 176.300 -0.156 0.000 1.127 68 R CA 0.998 57.043 56.100 -0.091 0.000 0.968 68 R CB -0.130 30.122 30.300 -0.079 0.000 0.861 68 R HN -0.032 nan 8.270 nan 0.000 0.440 69 V N 1.132 120.914 119.914 -0.219 0.000 2.295 69 V HA -0.253 3.872 4.120 0.009 0.000 0.246 69 V C 2.248 178.002 176.094 -0.566 0.000 1.049 69 V CA 1.771 63.806 62.300 -0.442 0.000 1.024 69 V CB -0.354 31.219 31.823 -0.416 0.000 0.648 69 V HN 0.354 nan 8.190 nan 0.000 0.447 70 L N -0.516 120.560 121.223 -0.245 0.000 2.141 70 L HA -0.149 4.196 4.340 0.009 0.000 0.209 70 L C 2.545 179.445 176.870 0.050 0.000 1.094 70 L CA 1.682 56.514 54.840 -0.012 0.000 0.763 70 L CB -0.898 41.226 42.059 0.109 0.000 0.908 70 L HN 0.364 nan 8.230 nan 0.000 0.437 71 T N -0.636 113.906 114.554 -0.019 0.000 2.770 71 T HA -0.133 4.222 4.350 0.009 0.000 0.263 71 T C 1.600 176.307 174.700 0.012 0.000 1.039 71 T CA 1.623 63.730 62.100 0.012 0.000 1.142 71 T CB -0.405 68.457 68.868 -0.011 0.000 0.868 71 T HN 0.431 nan 8.240 nan 0.000 0.435 72 N N 0.597 119.262 118.700 -0.059 0.000 2.094 72 N HA -0.111 4.634 4.740 0.009 0.000 0.191 72 N C 1.395 176.973 175.510 0.113 0.000 1.023 72 N CA 1.078 54.112 53.050 -0.026 0.000 0.857 72 N CB -0.259 38.158 38.487 -0.116 0.000 1.013 72 N HN 0.206 nan 8.380 nan 0.000 0.426 73 F N 0.226 120.200 119.950 0.040 0.000 2.502 73 F HA 0.116 4.648 4.527 0.008 0.000 0.298 73 F C 2.018 177.850 175.800 0.052 0.000 1.111 73 F CA 0.651 58.677 58.000 0.043 0.000 1.445 73 F CB -0.902 38.127 39.000 0.049 0.000 1.081 73 F HN 0.117 nan 8.300 nan 0.000 0.558 74 G N 1.157 110.096 108.800 0.231 0.000 2.160 74 G HA2 -0.295 3.670 3.960 0.009 0.000 0.244 74 G HA3 -0.295 3.670 3.960 0.009 0.000 0.244 74 G C 0.801 175.810 174.900 0.182 0.000 1.022 74 G CA 0.543 45.735 45.100 0.154 0.000 0.741 74 G HN 0.591 nan 8.290 nan 0.000 0.508 75 I N -3.142 117.583 120.570 0.260 0.000 4.240 75 I HA 0.490 4.665 4.170 0.009 0.000 0.331 75 I C 1.898 178.216 176.117 0.336 0.000 1.381 75 I CA -0.276 61.232 61.300 0.345 0.000 1.136 75 I CB -0.030 38.193 38.000 0.372 0.000 1.137 75 I HN 0.041 nan 8.210 nan 0.000 0.411 76 I N 2.795 123.522 120.570 0.261 0.000 2.248 76 I HA -0.295 3.880 4.170 0.009 0.000 0.248 76 I C 1.558 177.779 176.117 0.174 0.000 1.107 76 I CA 2.053 63.523 61.300 0.284 0.000 1.373 76 I CB -0.201 37.890 38.000 0.151 0.000 1.055 76 I HN 0.223 nan 8.210 nan 0.000 0.418 77 D N -0.763 119.619 120.400 -0.030 0.000 2.378 77 D HA -0.126 4.519 4.640 0.009 0.000 0.227 77 D C 1.643 177.761 176.300 -0.303 0.000 1.012 77 D CA 0.901 54.811 54.000 -0.151 0.000 0.905 77 D CB -0.265 40.411 40.800 -0.207 0.000 0.895 77 D HN 0.500 nan 8.370 nan 0.000 0.532 78 Y N -0.754 119.336 120.300 -0.350 0.000 2.561 78 Y HA 0.032 4.587 4.550 0.008 0.000 0.291 78 Y C 0.304 175.869 175.900 -0.559 0.000 1.141 78 Y CA 0.183 57.928 58.100 -0.593 0.000 1.303 78 Y CB 0.038 37.900 38.460 -0.997 0.000 1.015 78 Y HN -0.178 nan 8.280 nan 0.000 0.547 79 F N -0.347 119.733 119.950 0.217 0.000 2.482 79 F HA 0.281 4.813 4.527 0.009 0.000 0.331 79 F C 0.510 176.423 175.800 0.189 0.000 1.115 79 F CA -1.562 56.572 58.000 0.224 0.000 0.955 79 F CB 1.160 40.283 39.000 0.205 0.000 1.136 79 F HN -0.171 nan 8.300 nan 0.000 0.452 80 D N 1.608 122.247 120.400 0.398 0.000 2.333 80 D HA 0.016 4.662 4.640 0.009 0.000 0.208 80 D C -0.478 176.050 176.300 0.379 0.000 0.984 80 D CA 1.122 55.312 54.000 0.317 0.000 0.873 80 D CB 0.280 41.255 40.800 0.292 0.000 0.935 80 D HN 0.298 nan 8.370 nan 0.000 0.521 81 F N 0.608 120.704 119.950 0.244 0.000 2.605 81 F HA 0.426 4.962 4.527 0.015 0.000 0.320 81 F C -1.885 174.021 175.800 0.178 0.000 1.159 81 F CA -0.913 57.195 58.000 0.180 0.000 0.999 81 F CB 1.217 40.297 39.000 0.134 0.000 1.258 81 F HN -0.349 nan 8.300 nan 0.000 0.464 82 I N 6.668 126.992 120.570 -0.410 0.000 2.498 82 I HA 0.410 4.585 4.170 0.009 0.000 0.290 82 I C -1.768 174.061 176.117 -0.479 0.000 1.032 82 I CA -0.958 60.144 61.300 -0.330 0.000 1.073 82 I CB 2.217 40.113 38.000 -0.172 0.000 1.251 82 I HN 0.630 nan 8.210 nan 0.000 0.426 83 Y N 5.258 125.315 120.300 -0.405 0.000 2.401 83 Y HA 0.744 5.311 4.550 0.029 0.000 0.330 83 Y C -1.055 174.774 175.900 -0.118 0.000 1.071 83 Y CA -0.706 57.238 58.100 -0.260 0.000 1.049 83 Y CB 1.819 40.187 38.460 -0.154 0.000 1.239 83 Y HN 0.611 nan 8.280 nan 0.000 0.437 84 A N 3.032 125.438 122.820 -0.691 0.000 2.303 84 A HA 0.475 4.800 4.320 0.009 0.000 0.320 84 A C 0.715 177.916 177.584 -0.638 0.000 1.192 84 A CA -0.024 51.741 52.037 -0.454 0.000 0.821 84 A CB 0.774 19.581 19.000 -0.321 0.000 1.188 84 A HN 1.070 nan 8.150 nan 0.000 0.492 85 S N 2.553 118.114 115.700 -0.233 0.000 2.423 85 S HA -0.160 4.315 4.470 0.009 0.000 0.231 85 S C 0.914 175.436 174.600 -0.129 0.000 1.014 85 S CA 1.015 59.172 58.200 -0.071 0.000 0.965 85 S CB -0.556 62.659 63.200 0.025 0.000 0.785 85 S HN 1.463 nan 8.310 nan 0.000 0.495 86 N N 1.012 119.619 118.700 -0.155 0.000 2.686 86 N HA -0.160 4.585 4.740 0.009 0.000 0.261 86 N C 0.238 175.702 175.510 -0.077 0.000 1.001 86 N CA 0.757 53.735 53.050 -0.121 0.000 0.764 86 N CB -1.741 36.658 38.487 -0.146 0.000 0.898 86 N HN 0.417 nan 8.380 nan 0.000 0.544 87 S N -0.010 115.653 115.700 -0.063 0.000 2.555 87 S HA -0.047 4.429 4.470 0.009 0.000 0.230 87 S C 1.289 175.865 174.600 -0.039 0.000 0.978 87 S CA 0.709 58.883 58.200 -0.043 0.000 0.934 87 S CB 0.105 63.283 63.200 -0.037 0.000 0.766 87 S HN 0.606 nan 8.310 nan 0.000 0.533 88 E N 0.212 120.385 120.200 -0.045 0.000 2.481 88 E HA 0.182 4.537 4.350 0.009 0.000 0.198 88 E C 1.533 178.114 176.600 -0.030 0.000 1.027 88 E CA -0.153 56.226 56.400 -0.035 0.000 0.900 88 E CB 0.093 29.770 29.700 -0.038 0.000 0.993 88 E HN 0.235 nan 8.360 nan 0.000 0.482 89 L N 1.099 122.300 121.223 -0.036 0.000 1.976 89 L HA -0.119 4.227 4.340 0.009 0.000 0.209 89 L C 0.556 177.412 176.870 -0.024 0.000 1.071 89 L CA 1.731 56.552 54.840 -0.032 0.000 0.746 89 L CB -0.073 41.963 42.059 -0.039 0.000 0.890 89 L HN 0.137 nan 8.230 nan 0.000 0.432 90 Q N -2.422 117.364 119.800 -0.023 0.000 2.630 90 Q HA 0.473 4.818 4.340 0.009 0.000 0.295 90 Q C -2.768 173.221 176.000 -0.018 0.000 0.944 90 Q CA -1.943 53.849 55.803 -0.018 0.000 0.766 90 Q CB 0.711 29.439 28.738 -0.017 0.000 1.471 90 Q HN -0.130 nan 8.270 nan 0.000 0.416 91 P HA 0.198 nan 4.420 nan 0.000 0.270 91 P C 0.458 177.748 177.300 -0.016 0.000 1.223 91 P CA 1.417 64.509 63.100 -0.014 0.000 0.785 91 P CB 0.327 32.020 31.700 -0.011 0.000 0.923 92 G N -0.561 108.229 108.800 -0.017 0.000 2.176 92 G HA2 -0.195 3.770 3.960 0.009 0.000 0.253 92 G HA3 -0.195 3.770 3.960 0.009 0.000 0.253 92 G C 0.032 174.916 174.900 -0.026 0.000 0.979 92 G CA -0.274 44.813 45.100 -0.020 0.000 0.641 92 G HN 0.490 nan 8.290 nan 0.000 0.530 93 K N 1.822 122.208 120.400 -0.024 0.000 2.379 93 K HA 0.340 4.665 4.320 0.009 0.000 0.284 93 K C 1.465 178.052 176.600 -0.023 0.000 1.044 93 K CA -0.174 56.100 56.287 -0.022 0.000 0.974 93 K CB 0.495 32.984 32.500 -0.018 0.000 0.962 93 K HN 0.729 nan 8.250 nan 0.000 0.474 94 M N 1.406 120.982 119.600 -0.040 0.000 2.248 94 M HA 0.127 4.612 4.480 0.009 0.000 0.337 94 M C -0.081 176.210 176.300 -0.015 0.000 1.121 94 M CA 0.639 55.906 55.300 -0.054 0.000 1.155 94 M CB 0.160 32.679 32.600 -0.135 0.000 1.514 94 M HN 0.580 nan 8.290 nan 0.000 0.452 95 E N 1.159 121.344 120.200 -0.025 0.000 2.407 95 E HA 0.479 4.835 4.350 0.009 0.000 0.279 95 E C -1.743 174.836 176.600 -0.035 0.000 1.012 95 E CA -1.260 55.129 56.400 -0.019 0.000 0.800 95 E CB 1.474 31.169 29.700 -0.008 0.000 1.276 95 E HN 0.697 nan 8.360 nan 0.000 0.452 96 K N 1.348 121.714 120.400 -0.057 0.000 2.355 96 K HA 0.129 4.454 4.320 0.009 0.000 0.270 96 K C -1.684 174.942 176.600 0.043 0.000 1.003 96 K CA -1.337 54.942 56.287 -0.013 0.000 0.957 96 K CB 0.563 33.044 32.500 -0.031 0.000 0.939 96 K HN 0.417 nan 8.250 nan 0.000 0.482 97 P HA 0.031 nan 4.420 nan 0.000 0.257 97 P C -0.774 176.671 177.300 0.241 0.000 1.281 97 P CA 0.133 63.359 63.100 0.209 0.000 0.826 97 P CB 0.316 32.045 31.700 0.048 0.000 1.237 98 D N 1.473 121.957 120.400 0.141 0.000 2.399 98 D HA -0.037 4.609 4.640 0.009 0.000 0.241 98 D C 1.599 178.008 176.300 0.182 0.000 1.133 98 D CA 0.140 54.203 54.000 0.106 0.000 0.890 98 D CB 1.310 42.136 40.800 0.043 0.000 1.201 98 D HN 0.180 nan 8.370 nan 0.000 0.432 99 K N 0.396 120.867 120.400 0.118 0.000 2.103 99 K HA -0.161 4.164 4.320 0.009 0.000 0.207 99 K C 1.322 177.996 176.600 0.123 0.000 1.048 99 K CA 1.339 57.701 56.287 0.125 0.000 0.930 99 K CB -0.311 32.212 32.500 0.038 0.000 0.716 99 K HN 0.210 nan 8.250 nan 0.000 0.444 100 T N 1.906 116.499 114.554 0.065 0.000 2.699 100 T HA -0.169 4.187 4.350 0.009 0.000 0.268 100 T C 1.803 176.524 174.700 0.035 0.000 1.036 100 T CA 1.650 63.772 62.100 0.036 0.000 1.147 100 T CB -0.228 68.635 68.868 -0.008 0.000 0.862 100 T HN 0.326 nan 8.240 nan 0.000 0.446 101 I N -0.389 120.169 120.570 -0.019 0.000 2.353 101 I HA -0.085 4.091 4.170 0.009 0.000 0.248 101 I C 1.754 177.800 176.117 -0.117 0.000 1.119 101 I CA 1.291 62.518 61.300 -0.121 0.000 1.417 101 I CB -0.033 37.820 38.000 -0.244 0.000 1.078 101 I HN 0.179 nan 8.210 nan 0.000 0.421 102 F N 0.816 120.769 119.950 0.004 0.000 2.098 102 F HA -0.190 4.328 4.527 -0.016 0.000 0.294 102 F C 2.223 177.987 175.800 -0.061 0.000 1.107 102 F CA 1.229 59.207 58.000 -0.036 0.000 1.234 102 F CB -0.689 38.276 39.000 -0.058 0.000 1.002 102 F HN 0.038 nan 8.300 nan 0.000 0.472 103 D N 0.273 120.760 120.400 0.146 0.000 2.230 103 D HA -0.292 4.354 4.640 0.009 0.000 0.189 103 D C 1.977 178.281 176.300 0.007 0.000 1.006 103 D CA 1.751 55.781 54.000 0.050 0.000 0.853 103 D CB -0.943 39.890 40.800 0.055 0.000 0.959 103 D HN 0.197 nan 8.370 nan 0.000 0.449 104 F N 1.333 121.219 119.950 -0.106 0.000 2.091 104 F HA -0.261 4.249 4.527 -0.028 0.000 0.299 104 F C 2.456 178.113 175.800 -0.238 0.000 1.103 104 F CA 2.011 59.920 58.000 -0.151 0.000 1.228 104 F CB -0.672 38.219 39.000 -0.182 0.000 0.984 104 F HN -0.085 nan 8.300 nan 0.000 0.477 105 T N 1.695 116.074 114.554 -0.291 0.000 2.708 105 T HA -0.191 4.164 4.350 0.009 0.000 0.266 105 T C 2.155 176.464 174.700 -0.653 0.000 1.037 105 T CA 1.858 63.544 62.100 -0.689 0.000 1.146 105 T CB -0.615 68.013 68.868 -0.401 0.000 0.865 105 T HN 0.253 nan 8.240 nan 0.000 0.435 106 L N 1.069 122.086 121.223 -0.344 0.000 2.017 106 L HA -0.132 4.214 4.340 0.009 0.000 0.208 106 L C 2.638 179.321 176.870 -0.311 0.000 1.073 106 L CA 1.534 56.205 54.840 -0.282 0.000 0.745 106 L CB -0.674 41.292 42.059 -0.154 0.000 0.894 106 L HN 0.290 nan 8.230 nan 0.000 0.432 107 N N 0.205 118.728 118.700 -0.294 0.000 2.166 107 N HA -0.167 4.578 4.740 0.009 0.000 0.186 107 N C 1.758 177.078 175.510 -0.316 0.000 1.019 107 N CA 1.386 54.282 53.050 -0.257 0.000 0.856 107 N CB -0.024 38.344 38.487 -0.199 0.000 0.993 107 N HN 0.288 nan 8.380 nan 0.000 0.426 108 A N 0.062 122.582 122.820 -0.500 0.000 1.969 108 A HA 0.019 4.344 4.320 0.009 0.000 0.218 108 A C 2.057 179.473 177.584 -0.280 0.000 1.169 108 A CA 0.815 52.597 52.037 -0.426 0.000 0.635 108 A CB -0.524 18.127 19.000 -0.582 0.000 0.810 108 A HN 0.381 nan 8.150 nan 0.000 0.445 109 L N -1.321 119.672 121.223 -0.383 0.000 2.509 109 L HA 0.007 4.353 4.340 0.009 0.000 0.222 109 L C 0.246 176.985 176.870 -0.219 0.000 1.123 109 L CA 0.023 54.708 54.840 -0.259 0.000 0.856 109 L CB -0.086 41.738 42.059 -0.392 0.000 0.985 109 L HN 0.369 nan 8.230 nan 0.000 0.456 110 Q N 1.142 120.814 119.800 -0.214 0.000 2.460 110 Q HA -0.182 4.163 4.340 0.009 0.000 0.311 110 Q C -0.483 175.422 176.000 -0.158 0.000 1.396 110 Q CA 1.070 56.783 55.803 -0.151 0.000 0.838 110 Q CB -1.872 26.816 28.738 -0.084 0.000 1.140 110 Q HN 0.689 nan 8.270 nan 0.000 0.415 111 I N -3.808 116.635 120.570 -0.212 0.000 3.042 111 I HA 0.655 4.830 4.170 0.009 0.000 0.310 111 I C 0.037 176.072 176.117 -0.137 0.000 1.117 111 I CA -1.383 59.804 61.300 -0.187 0.000 1.003 111 I CB 2.191 39.998 38.000 -0.321 0.000 1.228 111 I HN -0.123 nan 8.210 nan 0.000 0.443 112 D N 2.011 122.358 120.400 -0.089 0.000 2.344 112 D HA 0.142 4.788 4.640 0.009 0.000 0.244 112 D C 1.186 177.441 176.300 -0.075 0.000 1.134 112 D CA -0.391 53.567 54.000 -0.071 0.000 0.930 112 D CB 1.340 42.113 40.800 -0.044 0.000 1.175 112 D HN 0.707 nan 8.370 nan 0.000 0.437 113 K N 0.044 120.395 120.400 -0.082 0.000 2.283 113 K HA -0.128 4.197 4.320 0.009 0.000 0.202 113 K C 1.239 177.776 176.600 -0.105 0.000 1.048 113 K CA 1.441 57.667 56.287 -0.100 0.000 0.948 113 K CB -0.439 31.986 32.500 -0.124 0.000 0.742 113 K HN 0.489 nan 8.250 nan 0.000 0.458 114 T N -1.566 112.944 114.554 -0.073 0.000 3.113 114 T HA 0.080 4.435 4.350 0.009 0.000 0.256 114 T C 1.107 175.843 174.700 0.060 0.000 1.131 114 T CA 0.323 62.400 62.100 -0.039 0.000 1.074 114 T CB 0.096 68.960 68.868 -0.005 0.000 0.944 114 T HN 0.393 nan 8.240 nan 0.000 0.516 115 E N 0.757 120.986 120.200 0.048 0.000 2.474 115 E HA 0.481 4.836 4.350 0.009 0.000 0.195 115 E C 0.592 177.286 176.600 0.157 0.000 1.039 115 E CA -0.252 56.212 56.400 0.108 0.000 0.881 115 E CB 0.526 30.271 29.700 0.076 0.000 0.970 115 E HN 0.649 nan 8.360 nan 0.000 0.486 116 A N 0.884 123.770 122.820 0.109 0.000 2.354 116 A HA 0.676 5.001 4.320 0.009 0.000 0.321 116 A C -1.062 176.591 177.584 0.115 0.000 1.125 116 A CA -0.623 51.484 52.037 0.118 0.000 0.799 116 A CB 1.982 21.011 19.000 0.047 0.000 1.293 116 A HN 0.041 nan 8.150 nan 0.000 0.452 117 V N 2.039 121.997 119.914 0.073 0.000 2.760 117 V HA 0.728 4.853 4.120 0.009 0.000 0.309 117 V C -1.080 174.986 176.094 -0.046 0.000 1.077 117 V CA -0.654 61.662 62.300 0.027 0.000 0.910 117 V CB 1.875 33.690 31.823 -0.013 0.000 1.008 117 V HN 1.084 nan 8.190 nan 0.000 0.424 118 M N 6.969 126.550 119.600 -0.033 0.000 2.180 118 M HA 0.686 5.172 4.480 0.009 0.000 0.350 118 M C -1.436 174.811 176.300 -0.088 0.000 1.125 118 M CA 0.014 55.299 55.300 -0.024 0.000 1.031 118 M CB 1.434 34.068 32.600 0.057 0.000 1.623 118 M HN 0.436 nan 8.290 nan 0.000 0.451 119 V N 5.192 125.006 119.914 -0.166 0.000 2.409 119 V HA 0.994 5.120 4.120 0.009 0.000 0.291 119 V C 0.318 176.429 176.094 0.028 0.000 1.020 119 V CA -0.217 61.978 62.300 -0.175 0.000 0.848 119 V CB 0.824 32.291 31.823 -0.594 0.000 0.990 119 V HN 1.022 nan 8.190 nan 0.000 0.430 120 G N 3.213 112.083 108.800 0.117 0.000 2.495 120 G HA2 0.284 4.249 3.960 0.009 0.000 0.294 120 G HA3 0.284 4.249 3.960 0.009 0.000 0.294 120 G C -0.015 175.047 174.900 0.270 0.000 1.397 120 G CA 0.006 45.215 45.100 0.181 0.000 0.790 120 G HN 0.531 nan 8.290 nan 0.000 0.486 121 N N -1.411 117.437 118.700 0.247 0.000 2.322 121 N HA 0.066 4.811 4.740 0.009 0.000 0.181 121 N C 0.076 175.837 175.510 0.419 0.000 1.088 121 N CA 0.398 53.635 53.050 0.311 0.000 0.885 121 N CB 0.852 39.434 38.487 0.158 0.000 1.013 121 N HN 0.300 nan 8.380 nan 0.000 0.472 122 T N 1.541 116.242 114.554 0.245 0.000 2.749 122 T HA 0.237 4.592 4.350 0.009 0.000 0.287 122 T C 0.241 174.952 174.700 0.019 0.000 0.970 122 T CA -0.672 61.537 62.100 0.181 0.000 0.980 122 T CB 1.175 70.102 68.868 0.099 0.000 0.924 122 T HN 0.051 nan 8.240 nan 0.000 0.456 123 F N 2.978 122.845 119.950 -0.138 0.000 2.113 123 F HA -0.029 4.507 4.527 0.015 0.000 0.297 123 F C 2.000 177.634 175.800 -0.276 0.000 1.103 123 F CA 1.524 59.226 58.000 -0.497 0.000 1.248 123 F CB 0.137 38.841 39.000 -0.492 0.000 0.999 123 F HN 0.492 nan 8.300 nan 0.000 0.475 124 E N -0.039 120.136 120.200 -0.041 0.000 2.204 124 E HA -0.125 4.230 4.350 0.009 0.000 0.194 124 E C 2.265 178.793 176.600 -0.121 0.000 0.989 124 E CA 1.508 57.863 56.400 -0.076 0.000 0.824 124 E CB -0.268 29.459 29.700 0.045 0.000 0.756 124 E HN 0.528 nan 8.360 nan 0.000 0.477 125 S N -0.599 115.050 115.700 -0.085 0.000 2.620 125 S HA 0.068 4.543 4.470 0.009 0.000 0.234 125 S C 1.401 176.008 174.600 0.012 0.000 1.064 125 S CA 0.099 58.286 58.200 -0.022 0.000 0.920 125 S CB -0.020 63.188 63.200 0.014 0.000 0.826 125 S HN -0.012 nan 8.310 nan 0.000 0.557 126 D N 1.860 122.242 120.400 -0.030 0.000 2.110 126 D HA 0.098 4.744 4.640 0.009 0.000 0.202 126 D C 1.982 178.202 176.300 -0.134 0.000 0.975 126 D CA 0.912 54.922 54.000 0.017 0.000 0.839 126 D CB -0.120 40.687 40.800 0.011 0.000 0.996 126 D HN 0.264 nan 8.370 nan 0.000 0.464 127 I N 1.197 121.540 120.570 -0.377 0.000 2.296 127 I HA -0.101 4.074 4.170 0.009 0.000 0.242 127 I C 2.513 178.251 176.117 -0.631 0.000 1.087 127 I CA 0.407 61.382 61.300 -0.541 0.000 1.393 127 I CB -0.948 36.541 38.000 -0.853 0.000 1.093 127 I HN -0.003 nan 8.210 nan 0.000 0.421 128 I N 1.372 121.426 120.570 -0.860 0.000 2.361 128 I HA -0.200 3.976 4.170 0.009 0.000 0.251 128 I C 2.531 178.390 176.117 -0.430 0.000 1.133 128 I CA 1.514 62.416 61.300 -0.663 0.000 1.413 128 I CB -1.249 36.368 38.000 -0.639 0.000 1.073 128 I HN 0.215 nan 8.210 nan 0.000 0.424 129 G N 0.520 109.110 108.800 -0.350 0.000 2.433 129 G HA2 -0.250 3.715 3.960 0.009 0.000 0.216 129 G HA3 -0.250 3.715 3.960 0.009 0.000 0.216 129 G C 1.862 176.183 174.900 -0.965 0.000 1.186 129 G CA 0.967 45.856 45.100 -0.351 0.000 0.779 129 G HN 0.488 nan 8.290 nan 0.000 0.543 130 A N 0.899 123.223 122.820 -0.826 0.000 1.877 130 A HA -0.143 4.182 4.320 0.009 0.000 0.216 130 A C 2.213 179.473 177.584 -0.541 0.000 1.186 130 A CA 1.933 53.513 52.037 -0.762 0.000 0.620 130 A CB -0.724 18.058 19.000 -0.362 0.000 0.822 130 A HN 0.462 nan 8.150 nan 0.000 0.443 131 N N -0.442 118.006 118.700 -0.420 0.000 2.120 131 N HA -0.167 4.578 4.740 0.009 0.000 0.188 131 N C 1.931 177.255 175.510 -0.309 0.000 1.024 131 N CA 1.331 54.188 53.050 -0.321 0.000 0.852 131 N CB -0.127 38.198 38.487 -0.271 0.000 1.003 131 N HN 0.501 nan 8.380 nan 0.000 0.424 132 R N 0.048 120.351 120.500 -0.327 0.000 2.189 132 R HA 0.050 4.396 4.340 0.009 0.000 0.218 132 R C 1.714 177.861 176.300 -0.255 0.000 1.074 132 R CA 0.964 56.913 56.100 -0.251 0.000 0.991 132 R CB -0.016 30.158 30.300 -0.210 0.000 0.883 132 R HN 0.169 nan 8.270 nan 0.000 0.457 133 A N 0.146 122.749 122.820 -0.362 0.000 2.307 133 A HA 0.266 4.592 4.320 0.009 0.000 0.218 133 A C 1.187 178.610 177.584 -0.268 0.000 1.228 133 A CA 0.498 52.351 52.037 -0.307 0.000 0.857 133 A CB -0.056 18.694 19.000 -0.418 0.000 0.897 133 A HN 0.379 nan 8.150 nan 0.000 0.495 134 G N -0.434 108.197 108.800 -0.282 0.000 2.176 134 G HA2 -0.228 3.737 3.960 0.009 0.000 0.252 134 G HA3 -0.228 3.737 3.960 0.009 0.000 0.252 134 G C -0.044 174.660 174.900 -0.326 0.000 1.024 134 G CA 0.493 45.429 45.100 -0.274 0.000 0.755 134 G HN 0.522 nan 8.290 nan 0.000 0.507 135 I N 0.285 120.651 120.570 -0.340 0.000 2.377 135 I HA 0.363 4.538 4.170 0.009 0.000 0.293 135 I C 0.850 176.795 176.117 -0.287 0.000 0.987 135 I CA -1.294 59.821 61.300 -0.308 0.000 1.185 135 I CB 1.036 38.901 38.000 -0.225 0.000 1.341 135 I HN 0.124 nan 8.210 nan 0.000 0.455 136 H N 3.609 122.633 119.070 -0.075 0.000 2.929 136 H HA 0.406 4.971 4.556 0.014 0.000 0.358 136 H C 0.054 175.353 175.328 -0.048 0.000 1.111 136 H CA 0.008 56.039 56.048 -0.028 0.000 1.409 136 H CB 0.600 30.388 29.762 0.043 0.000 1.373 136 H HN 0.729 nan 8.280 nan 0.000 0.610 137 A N 2.614 125.503 122.820 0.115 0.000 2.475 137 A HA 0.590 4.915 4.320 0.009 0.000 0.301 137 A C -0.881 176.752 177.584 0.081 0.000 1.059 137 A CA -0.667 51.393 52.037 0.039 0.000 0.710 137 A CB 1.146 20.122 19.000 -0.039 0.000 1.288 137 A HN 0.627 nan 8.150 nan 0.000 0.408 138 I N 1.237 121.838 120.570 0.051 0.000 2.406 138 I HA 0.354 4.529 4.170 0.009 0.000 0.290 138 I C -1.273 174.960 176.117 0.193 0.000 0.999 138 I CA -0.191 61.160 61.300 0.085 0.000 1.124 138 I CB 1.659 39.642 38.000 -0.028 0.000 1.289 138 I HN 0.750 nan 8.210 nan 0.000 0.441 139 W N 8.665 129.978 121.300 0.020 0.000 2.424 139 W HA 0.494 5.163 4.660 0.015 0.000 0.318 139 W C -1.167 175.367 176.519 0.024 0.000 1.016 139 W CA -1.302 56.067 57.345 0.041 0.000 1.268 139 W CB 0.776 30.292 29.460 0.092 0.000 1.297 139 W HN 0.228 nan 8.180 nan 0.000 0.428 140 L N 6.720 127.994 121.223 0.085 0.000 2.499 140 L HA -0.025 4.321 4.340 0.009 0.000 0.273 140 L C 1.221 177.828 176.870 -0.437 0.000 1.195 140 L CA 0.334 55.089 54.840 -0.141 0.000 0.882 140 L CB 0.561 42.578 42.059 -0.070 0.000 1.133 140 L HN 0.475 nan 8.230 nan 0.000 0.483 141 Q N 0.969 120.478 119.800 -0.484 0.000 2.378 141 Q HA 0.048 4.393 4.340 0.009 0.000 0.229 141 Q C 0.382 175.948 176.000 -0.724 0.000 0.882 141 Q CA -0.081 55.378 55.803 -0.573 0.000 0.936 141 Q CB 0.015 28.552 28.738 -0.335 0.000 1.092 141 Q HN 0.608 nan 8.270 nan 0.000 0.535 142 N N 3.984 121.970 118.700 -1.190 0.000 2.276 142 N HA -0.085 4.660 4.740 0.009 0.000 0.279 142 N C -1.883 173.204 175.510 -0.705 0.000 1.379 142 N CA -0.564 51.533 53.050 -1.588 0.000 0.886 142 N CB 0.805 38.449 38.487 -1.405 0.000 1.199 142 N HN -0.066 nan 8.380 nan 0.000 0.493 143 P HA -0.136 nan 4.420 nan 0.000 0.226 143 P C 0.887 178.098 177.300 -0.148 0.000 1.146 143 P CA 0.836 63.807 63.100 -0.216 0.000 0.773 143 P CB 0.204 31.846 31.700 -0.096 0.000 0.772 144 E N 0.221 120.318 120.200 -0.171 0.000 2.153 144 E HA -0.122 4.233 4.350 0.009 0.000 0.194 144 E C 1.351 177.894 176.600 -0.095 0.000 0.988 144 E CA 1.644 57.983 56.400 -0.102 0.000 0.811 144 E CB 0.122 29.767 29.700 -0.092 0.000 0.746 144 E HN 0.212 nan 8.360 nan 0.000 0.466 145 V N -2.316 117.515 119.914 -0.138 0.000 3.539 145 V HA 0.227 4.353 4.120 0.009 0.000 0.262 145 V C 1.035 177.104 176.094 -0.041 0.000 1.381 145 V CA -0.380 61.875 62.300 -0.076 0.000 1.060 145 V CB -0.279 31.505 31.823 -0.065 0.000 0.842 145 V HN 0.207 nan 8.190 nan 0.000 0.445 146 C N 2.854 122.089 119.300 -0.109 0.000 2.633 146 C HA 0.502 4.967 4.460 0.009 0.000 0.415 146 C C 0.111 175.146 174.990 0.075 0.000 1.393 146 C CA 0.001 58.986 59.018 -0.055 0.000 1.700 146 C CB -1.681 25.896 27.740 -0.272 0.000 2.541 146 C HN 0.580 nan 8.230 nan 0.000 0.603 147 L N 6.506 127.882 121.223 0.254 0.000 2.356 147 L HA 0.567 4.912 4.340 0.009 0.000 0.277 147 L C -0.325 176.763 176.870 0.364 0.000 0.996 147 L CA -0.130 54.850 54.840 0.234 0.000 0.822 147 L CB 1.433 43.593 42.059 0.168 0.000 1.256 147 L HN 0.703 nan 8.230 nan 0.000 0.413 148 Q N 1.778 121.733 119.800 0.259 0.000 2.268 148 Q HA 0.228 4.573 4.340 0.009 0.000 0.266 148 Q C -0.947 175.119 176.000 0.110 0.000 1.006 148 Q CA -0.565 55.371 55.803 0.222 0.000 0.824 148 Q CB 2.535 31.389 28.738 0.193 0.000 1.306 148 Q HN 0.635 nan 8.270 nan 0.000 0.424 149 D N 2.359 122.821 120.400 0.103 0.000 2.240 149 D HA 0.031 4.677 4.640 0.009 0.000 0.206 149 D C -0.251 176.071 176.300 0.037 0.000 0.963 149 D CA 0.891 54.929 54.000 0.063 0.000 0.863 149 D CB 0.783 41.621 40.800 0.064 0.000 0.973 149 D HN 0.556 nan 8.370 nan 0.000 0.501 150 E N -0.132 120.086 120.200 0.031 0.000 2.363 150 E HA 0.210 4.566 4.350 0.009 0.000 0.281 150 E C -0.998 175.574 176.600 -0.047 0.000 0.953 150 E CA -0.612 55.793 56.400 0.008 0.000 0.778 150 E CB 1.653 31.379 29.700 0.042 0.000 1.220 150 E HN -0.234 nan 8.360 nan 0.000 0.431 151 R N 3.863 124.318 120.500 -0.075 0.000 3.268 151 R HA 0.226 4.571 4.340 0.009 0.000 0.217 151 R C -0.055 176.260 176.300 0.025 0.000 1.568 151 R CA -0.085 55.937 56.100 -0.129 0.000 1.322 151 R CB -0.476 29.767 30.300 -0.096 0.000 1.280 151 R HN 0.344 nan 8.270 nan 0.000 0.667 152 L N 3.223 124.550 121.223 0.173 0.000 2.461 152 L HA 0.161 4.507 4.340 0.009 0.000 0.272 152 L C -1.742 175.233 176.870 0.175 0.000 1.197 152 L CA -1.822 53.131 54.840 0.189 0.000 0.836 152 L CB 0.101 42.289 42.059 0.216 0.000 1.105 152 L HN 0.119 nan 8.230 nan 0.000 0.477 153 P HA 0.260 nan 4.420 nan 0.000 0.271 153 P C -0.859 176.465 177.300 0.041 0.000 1.216 153 P CA 0.013 63.148 63.100 0.057 0.000 0.776 153 P CB 0.701 32.414 31.700 0.022 0.000 0.881 154 L N 1.652 122.898 121.223 0.039 0.000 2.283 154 L HA 0.714 5.059 4.340 0.009 0.000 0.259 154 L C -0.124 176.734 176.870 -0.021 0.000 1.027 154 L CA -1.186 53.653 54.840 -0.002 0.000 0.828 154 L CB 1.988 44.073 42.059 0.042 0.000 1.380 154 L HN 0.144 nan 8.230 nan 0.000 0.425 155 V N -1.570 118.308 119.914 -0.061 0.000 2.864 155 V HA 1.003 5.128 4.120 0.009 0.000 0.314 155 V C -0.669 175.364 176.094 -0.102 0.000 1.073 155 V CA -0.633 61.624 62.300 -0.070 0.000 0.956 155 V CB 1.643 33.411 31.823 -0.092 0.000 1.023 155 V HN 0.815 nan 8.190 nan 0.000 0.435 156 A N 3.509 126.270 122.820 -0.099 0.000 2.393 156 A HA 0.968 5.294 4.320 0.009 0.000 0.306 156 A C -2.273 175.180 177.584 -0.217 0.000 1.050 156 A CA -1.390 50.528 52.037 -0.198 0.000 0.724 156 A CB 1.055 20.048 19.000 -0.012 0.000 1.248 156 A HN 0.934 nan 8.150 nan 0.000 0.424 157 P HA 0.472 nan 4.420 nan 0.000 0.274 157 P C -2.652 174.364 177.300 -0.473 0.000 1.256 157 P CA -1.058 61.532 63.100 -0.851 0.000 0.795 157 P CB -0.180 30.986 31.700 -0.891 0.000 1.038 158 P HA 0.192 nan 4.420 nan 0.000 0.274 158 P C -0.798 176.249 177.300 -0.421 0.000 1.260 158 P CA 0.056 62.825 63.100 -0.551 0.000 0.793 158 P CB 0.377 31.783 31.700 -0.490 0.000 1.048 159 F N -1.499 118.619 119.950 0.280 0.000 2.523 159 F HA 0.421 4.955 4.527 0.013 0.000 0.329 159 F C 0.260 176.140 175.800 0.133 0.000 1.061 159 F CA -0.855 57.252 58.000 0.179 0.000 0.967 159 F CB 1.461 40.548 39.000 0.145 0.000 1.218 159 F HN -0.107 nan 8.300 nan 0.000 0.480 160 V N 4.359 124.462 119.914 0.315 0.000 2.376 160 V HA 0.366 4.491 4.120 0.009 0.000 0.287 160 V C -0.607 175.632 176.094 0.241 0.000 1.015 160 V CA -0.587 61.855 62.300 0.236 0.000 0.834 160 V CB 1.249 33.206 31.823 0.223 0.000 1.001 160 V HN 0.395 nan 8.190 nan 0.000 0.428 161 I N 7.748 128.436 120.570 0.196 0.000 2.312 161 I HA 0.405 4.580 4.170 0.009 0.000 0.290 161 I C -2.249 173.961 176.117 0.155 0.000 1.008 161 I CA -2.732 58.649 61.300 0.136 0.000 1.226 161 I CB 1.690 39.728 38.000 0.065 0.000 1.371 161 I HN 0.371 nan 8.210 nan 0.000 0.468 162 P HA 0.310 nan 4.420 nan 0.000 0.281 162 P C -0.622 176.713 177.300 0.058 0.000 1.252 162 P CA -0.091 63.063 63.100 0.090 0.000 0.778 162 P CB 1.722 33.447 31.700 0.042 0.000 0.895 163 V N 1.128 121.068 119.914 0.043 0.000 3.102 163 V HA 0.396 4.522 4.120 0.009 0.000 0.312 163 V C 0.977 177.124 176.094 0.090 0.000 1.135 163 V CA -0.916 61.431 62.300 0.079 0.000 1.022 163 V CB 2.314 34.182 31.823 0.074 0.000 1.056 163 V HN 0.693 nan 8.190 nan 0.000 0.436 164 W N 0.764 122.042 121.300 -0.037 0.000 2.413 164 W HA 0.101 4.768 4.660 0.010 0.000 0.315 164 W C 0.435 176.938 176.519 -0.027 0.000 1.186 164 W CA 2.171 59.489 57.345 -0.046 0.000 1.326 164 W CB 0.383 29.822 29.460 -0.034 0.000 1.153 164 W HN 0.896 nan 8.180 nan 0.000 0.489 165 D N -2.407 118.047 120.400 0.090 0.000 3.103 165 D HA 0.085 4.731 4.640 0.009 0.000 0.337 165 D C 1.239 177.598 176.300 0.097 0.000 1.356 165 D CA -0.369 53.632 54.000 0.002 0.000 0.951 165 D CB 0.337 41.135 40.800 -0.003 0.000 1.438 165 D HN -0.154 nan 8.370 nan 0.000 0.562 166 L N 1.110 122.393 121.223 0.101 0.000 2.056 166 L HA -0.082 4.264 4.340 0.009 0.000 0.207 166 L C 2.605 179.552 176.870 0.128 0.000 1.078 166 L CA 1.645 56.570 54.840 0.142 0.000 0.749 166 L CB -0.522 41.600 42.059 0.106 0.000 0.901 166 L HN 0.457 nan 8.230 nan 0.000 0.433 167 A N 0.051 122.935 122.820 0.106 0.000 1.940 167 A HA -0.296 4.029 4.320 0.009 0.000 0.221 167 A C 1.817 179.456 177.584 0.092 0.000 1.190 167 A CA 2.393 54.485 52.037 0.091 0.000 0.647 167 A CB -0.628 18.427 19.000 0.091 0.000 0.821 167 A HN 0.485 nan 8.150 nan 0.000 0.457 168 D N -0.840 119.624 120.400 0.107 0.000 2.340 168 D HA 0.111 4.757 4.640 0.009 0.000 0.220 168 D C 1.684 178.024 176.300 0.067 0.000 1.039 168 D CA 0.421 54.474 54.000 0.088 0.000 0.866 168 D CB 0.223 41.090 40.800 0.113 0.000 0.913 168 D HN 0.294 nan 8.370 nan 0.000 0.523 169 V N 1.669 121.629 119.914 0.077 0.000 2.323 169 V HA -0.141 3.984 4.120 0.009 0.000 0.244 169 V C -0.631 175.460 176.094 -0.005 0.000 1.041 169 V CA 1.545 63.866 62.300 0.035 0.000 1.025 169 V CB -1.083 30.792 31.823 0.087 0.000 0.656 169 V HN 0.101 nan 8.190 nan 0.000 0.451 170 P HA -0.159 nan 4.420 nan 0.000 0.216 170 P C 1.702 179.019 177.300 0.028 0.000 1.153 170 P CA 2.428 65.546 63.100 0.030 0.000 0.858 170 P CB -0.041 31.703 31.700 0.072 0.000 0.789 171 E N -0.220 119.999 120.200 0.032 0.000 2.110 171 E HA -0.138 4.217 4.350 0.009 0.000 0.193 171 E C 2.107 178.712 176.600 0.008 0.000 0.988 171 E CA 1.565 57.981 56.400 0.027 0.000 0.804 171 E CB -1.699 28.017 29.700 0.027 0.000 0.745 171 E HN 0.287 nan 8.360 nan 0.000 0.458 172 A N 0.098 122.914 122.820 -0.008 0.000 1.969 172 A HA 0.153 4.479 4.320 0.009 0.000 0.218 172 A C 2.461 180.010 177.584 -0.058 0.000 1.169 172 A CA 1.230 53.251 52.037 -0.027 0.000 0.635 172 A CB -0.270 18.718 19.000 -0.021 0.000 0.810 172 A HN 0.451 nan 8.150 nan 0.000 0.445 173 L N -0.801 120.365 121.223 -0.096 0.000 2.056 173 L HA -0.156 4.190 4.340 0.009 0.000 0.207 173 L C 2.488 179.373 176.870 0.025 0.000 1.078 173 L CA 1.099 55.838 54.840 -0.168 0.000 0.749 173 L CB -0.459 41.310 42.059 -0.483 0.000 0.901 173 L HN 0.368 nan 8.230 nan 0.000 0.433 174 L N -0.717 120.559 121.223 0.088 0.000 2.109 174 L HA -0.201 4.144 4.340 0.009 0.000 0.207 174 L C 2.492 179.398 176.870 0.059 0.000 1.086 174 L CA 0.759 55.681 54.840 0.136 0.000 0.760 174 L CB -0.364 41.764 42.059 0.115 0.000 0.910 174 L HN 0.272 nan 8.230 nan 0.000 0.437 175 L N -0.155 121.076 121.223 0.014 0.000 2.013 175 L HA -0.267 4.079 4.340 0.009 0.000 0.212 175 L C 2.438 179.278 176.870 -0.050 0.000 1.073 175 L CA 1.633 56.458 54.840 -0.025 0.000 0.753 175 L CB -0.070 41.963 42.059 -0.042 0.000 0.890 175 L HN 0.215 nan 8.230 nan 0.000 0.432 176 L N -0.023 121.165 121.223 -0.059 0.000 2.109 176 L HA -0.170 4.175 4.340 0.009 0.000 0.207 176 L C 3.180 180.027 176.870 -0.039 0.000 1.086 176 L CA 1.279 56.049 54.840 -0.116 0.000 0.760 176 L CB -0.889 41.065 42.059 -0.175 0.000 0.910 176 L HN 0.275 nan 8.230 nan 0.000 0.437 177 K N 0.984 121.423 120.400 0.066 0.000 2.044 177 K HA -0.275 4.051 4.320 0.009 0.000 0.210 177 K C 2.400 179.028 176.600 0.047 0.000 1.049 177 K CA 2.454 58.808 56.287 0.112 0.000 0.927 177 K CB -1.504 31.108 32.500 0.187 0.000 0.713 177 K HN 0.410 nan 8.250 nan 0.000 0.443 178 K N 0.803 121.218 120.400 0.024 0.000 2.057 178 K HA 0.046 4.371 4.320 0.009 0.000 0.207 178 K C 2.188 178.787 176.600 -0.002 0.000 1.049 178 K CA 1.541 57.832 56.287 0.007 0.000 0.931 178 K CB -0.611 31.887 32.500 -0.004 0.000 0.714 178 K HN 0.414 nan 8.250 nan 0.000 0.440 179 I N 1.424 121.980 120.570 -0.023 0.000 2.142 179 I HA -0.096 4.080 4.170 0.009 0.000 0.240 179 I C 1.507 177.647 176.117 0.039 0.000 1.078 179 I CA 0.829 62.120 61.300 -0.015 0.000 1.343 179 I CB -1.148 36.808 38.000 -0.072 0.000 1.046 179 I HN 0.224 nan 8.210 nan 0.000 0.405 180 S N 0.000 115.728 115.700 0.046 0.000 2.498 180 S HA 0.000 4.475 4.470 0.009 0.000 0.327 180 S CA 0.000 58.253 58.200 0.088 0.000 1.107 180 S CB 0.000 63.270 63.200 0.117 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517