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 3ktm_1_E DATA FIRST_RESID 26 DATA SEQUENCE AGLLAEPQIA MFcGRLNMHM NVQNGKWDSD PSGTKTcIDT KEGILQYcQE DATA SEQUENCE VYPELQITNV VEANQPVTIQ NWcKRGRKQc KTHPHFVIPY RcLVGEFVSD DATA SEQUENCE ALLVPDKcKF LHQERMDVcE THLHWHTVAK ETcSEKSTNL HDYGMLLPcG DATA SEQUENCE IDKFRGVEFV ccPLAIEGRK LAAALEH 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 26 A HA 0.000 nan 4.320 nan 0.000 0.244 26 A C 0.000 177.568 177.584 -0.027 0.000 1.274 26 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 26 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 27 G N 0.171 108.955 108.800 -0.026 0.000 3.392 27 G HA2 0.460 4.420 3.960 -0.000 0.000 0.247 27 G HA3 0.460 4.420 3.960 -0.000 0.000 0.247 27 G C -0.204 174.677 174.900 -0.033 0.000 1.161 27 G CA 0.172 45.256 45.100 -0.027 0.000 1.739 27 G HN 0.407 nan 8.290 nan 0.000 0.619 28 L N 0.491 121.691 121.223 -0.037 0.000 2.397 28 L HA 0.383 4.723 4.340 -0.000 0.000 0.271 28 L C 0.614 177.453 176.870 -0.052 0.000 1.148 28 L CA -0.189 54.623 54.840 -0.046 0.000 0.825 28 L CB 1.228 43.259 42.059 -0.048 0.000 1.117 28 L HN 0.106 nan 8.230 nan 0.000 0.456 29 L N 2.124 123.309 121.223 -0.062 0.000 2.387 29 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 29 L C 0.497 177.311 176.870 -0.092 0.000 1.059 29 L CA -0.951 53.846 54.840 -0.072 0.000 0.801 29 L CB 0.958 42.972 42.059 -0.076 0.000 1.223 29 L HN 0.698 nan 8.230 nan 0.000 0.456 30 A N 0.586 123.343 122.820 -0.106 0.000 2.371 30 A HA 0.162 4.481 4.320 -0.000 0.000 0.257 30 A C 0.030 177.520 177.584 -0.155 0.000 1.089 30 A CA -0.293 51.665 52.037 -0.132 0.000 0.794 30 A CB 0.242 19.145 19.000 -0.161 0.000 1.029 30 A HN 0.773 nan 8.150 nan 0.000 0.488 31 E N 2.484 122.591 120.200 -0.155 0.000 2.366 31 E HA 0.139 4.489 4.350 -0.000 0.000 0.266 31 E C -2.061 174.413 176.600 -0.210 0.000 1.015 31 E CA -1.613 54.687 56.400 -0.166 0.000 0.906 31 E CB 0.481 30.105 29.700 -0.126 0.000 0.979 31 E HN 0.424 nan 8.360 nan 0.000 0.443 32 P HA -0.056 nan 4.420 nan 0.000 0.268 32 P C -1.266 175.945 177.300 -0.147 0.000 1.204 32 P CA 0.402 63.212 63.100 -0.484 0.000 0.768 32 P CB 0.593 31.620 31.700 -1.122 0.000 0.842 33 Q N 2.015 121.885 119.800 0.116 0.000 2.666 33 Q HA 0.570 4.910 4.340 -0.000 0.000 0.276 33 Q C -1.160 175.128 176.000 0.480 0.000 0.952 33 Q CA -1.039 54.926 55.803 0.271 0.000 0.850 33 Q CB 1.186 30.039 28.738 0.191 0.000 1.512 33 Q HN 0.376 nan 8.270 nan 0.000 0.395 34 I N -1.452 119.432 120.570 0.524 0.000 2.740 34 I HA 0.962 5.132 4.170 -0.000 0.000 0.303 34 I C -1.314 175.129 176.117 0.543 0.000 1.044 34 I CA -0.864 60.786 61.300 0.583 0.000 1.064 34 I CB 1.430 39.751 38.000 0.536 0.000 1.249 34 I HN 0.868 nan 8.210 nan 0.000 0.433 35 A N 6.791 129.860 122.820 0.416 0.000 2.386 35 A HA 0.881 5.201 4.320 -0.000 0.000 0.311 35 A C -0.687 177.123 177.584 0.377 0.000 1.068 35 A CA -0.776 51.409 52.037 0.248 0.000 0.743 35 A CB 1.733 20.586 19.000 -0.246 0.000 1.258 35 A HN 0.836 nan 8.150 nan 0.000 0.429 36 M N 1.321 121.192 119.600 0.453 0.000 2.591 36 M HA 0.646 5.126 4.480 -0.000 0.000 0.306 36 M C -1.521 174.980 176.300 0.335 0.000 1.190 36 M CA -0.347 55.218 55.300 0.441 0.000 0.889 36 M CB 2.365 35.109 32.600 0.241 0.000 1.728 36 M HN 0.675 nan 8.290 nan 0.000 0.458 37 F N 1.747 121.643 119.950 -0.090 0.000 3.361 37 F HA 0.396 4.923 4.527 -0.000 0.000 0.390 37 F C -0.811 174.794 175.800 -0.326 0.000 1.251 37 F CA -0.981 56.719 58.000 -0.500 0.000 1.260 37 F CB 0.557 38.698 39.000 -1.432 0.000 1.847 37 F HN 0.635 nan 8.300 nan 0.000 0.673 38 c N 3.570 121.830 118.600 -0.567 0.000 2.275 38 c HA 0.376 4.946 4.570 -0.000 0.000 0.391 38 c C 1.619 175.344 174.090 -0.609 0.000 1.503 38 c CA 1.875 57.922 56.329 -0.469 0.000 1.502 38 c CB -0.518 41.772 42.510 -0.366 0.000 2.529 38 c HN 1.407 nan 8.230 nan 0.000 0.588 39 G N 2.946 111.557 108.800 -0.316 0.000 2.176 39 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.232 39 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.232 39 G C -0.090 174.750 174.900 -0.101 0.000 0.986 39 G CA 0.095 45.058 45.100 -0.229 0.000 0.643 39 G HN 0.675 nan 8.290 nan 0.000 0.522 40 R N -0.843 119.626 120.500 -0.052 0.000 2.817 40 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 40 R C -0.091 176.327 176.300 0.195 0.000 1.027 40 R CA -0.967 55.224 56.100 0.151 0.000 0.928 40 R CB 0.539 31.043 30.300 0.339 0.000 1.228 40 R HN 0.161 nan 8.270 nan 0.000 0.469 41 L N 2.160 123.534 121.223 0.252 0.000 2.397 41 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 41 L C 0.585 177.618 176.870 0.272 0.000 1.148 41 L CA -0.504 54.452 54.840 0.193 0.000 0.825 41 L CB 0.365 42.516 42.059 0.152 0.000 1.117 41 L HN 0.328 nan 8.230 nan 0.000 0.456 42 N N 2.897 121.699 118.700 0.170 0.000 2.344 42 N HA 0.130 4.870 4.740 -0.000 0.000 0.236 42 N C -0.356 175.281 175.510 0.212 0.000 1.279 42 N CA 0.353 53.528 53.050 0.209 0.000 0.882 42 N CB 0.572 39.072 38.487 0.022 0.000 1.110 42 N HN 0.393 nan 8.380 nan 0.000 0.436 43 M N 1.253 120.944 119.600 0.151 0.000 2.598 43 M HA 0.265 4.745 4.480 -0.000 0.000 0.317 43 M C -0.068 176.465 176.300 0.389 0.000 1.179 43 M CA -0.524 54.808 55.300 0.053 0.000 0.936 43 M CB 1.952 34.257 32.600 -0.492 0.000 1.713 43 M HN 0.634 nan 8.290 nan 0.000 0.460 44 H N 1.082 120.356 119.070 0.341 0.000 2.961 44 H HA 0.509 5.065 4.556 -0.000 0.000 0.371 44 H C -1.725 173.752 175.328 0.248 0.000 1.190 44 H CA -1.021 55.222 56.048 0.326 0.000 1.138 44 H CB 1.480 31.233 29.762 -0.015 0.000 1.816 44 H HN 0.637 nan 8.280 nan 0.000 0.551 45 M N 2.861 122.460 119.600 -0.002 0.000 2.217 45 M HA 0.130 4.610 4.480 -0.000 0.000 0.352 45 M C -0.093 176.133 176.300 -0.123 0.000 1.376 45 M CA -0.008 55.041 55.300 -0.419 0.000 1.107 45 M CB -0.071 32.206 32.600 -0.539 0.000 1.723 45 M HN 0.643 nan 8.290 nan 0.000 0.461 46 N N 4.990 123.537 118.700 -0.255 0.000 2.421 46 N HA 0.037 4.777 4.740 -0.000 0.000 0.260 46 N C 0.994 176.474 175.510 -0.050 0.000 1.173 46 N CA 0.022 53.021 53.050 -0.084 0.000 0.960 46 N CB 0.587 39.001 38.487 -0.123 0.000 1.273 46 N HN 0.773 nan 8.380 nan 0.000 0.497 47 V N 2.337 122.283 119.914 0.053 0.000 2.828 47 V HA -0.232 3.887 4.120 -0.000 0.000 0.260 47 V C 1.441 177.511 176.094 -0.040 0.000 1.101 47 V CA 1.481 63.767 62.300 -0.024 0.000 1.123 47 V CB -0.436 31.375 31.823 -0.019 0.000 0.704 47 V HN 0.510 nan 8.190 nan 0.000 0.493 48 Q N 2.056 121.844 119.800 -0.020 0.000 2.250 48 Q HA 0.095 4.435 4.340 -0.000 0.000 0.200 48 Q C 1.858 177.833 176.000 -0.041 0.000 0.941 48 Q CA 1.569 57.356 55.803 -0.026 0.000 0.872 48 Q CB -0.144 28.589 28.738 -0.008 0.000 0.965 48 Q HN 1.004 nan 8.270 nan 0.000 0.480 49 N N -2.261 116.406 118.700 -0.054 0.000 2.171 49 N HA 0.203 4.943 4.740 -0.000 0.000 0.212 49 N C 0.866 176.325 175.510 -0.085 0.000 1.184 49 N CA 0.405 53.420 53.050 -0.058 0.000 0.888 49 N CB 0.976 39.435 38.487 -0.046 0.000 1.038 49 N HN 0.129 nan 8.380 nan 0.000 0.517 50 G N -0.148 108.577 108.800 -0.125 0.000 2.184 50 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.264 50 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.264 50 G C -0.201 174.553 174.900 -0.244 0.000 0.975 50 G CA 0.685 45.676 45.100 -0.181 0.000 0.642 50 G HN 0.476 nan 8.290 nan 0.000 0.536 51 K N -0.890 119.393 120.400 -0.194 0.000 2.095 51 K HA 0.524 4.843 4.320 -0.000 0.000 0.252 51 K C -0.190 176.274 176.600 -0.227 0.000 0.977 51 K CA -0.920 55.271 56.287 -0.160 0.000 0.900 51 K CB 0.880 33.348 32.500 -0.053 0.000 1.060 51 K HN 0.188 nan 8.250 nan 0.000 0.449 52 W N 1.229 122.447 121.300 -0.137 0.000 2.261 52 W HA 0.165 4.825 4.660 0.000 0.000 0.323 52 W C -0.094 176.267 176.519 -0.263 0.000 1.243 52 W CA 0.030 57.245 57.345 -0.217 0.000 1.210 52 W CB 0.632 29.956 29.460 -0.225 0.000 1.149 52 W HN 0.397 nan 8.180 nan 0.000 0.562 53 D N 0.436 120.749 120.400 -0.145 0.000 2.419 53 D HA 0.332 4.972 4.640 -0.000 0.000 0.234 53 D C -0.437 175.814 176.300 -0.081 0.000 1.014 53 D CA -0.705 53.191 54.000 -0.174 0.000 0.919 53 D CB 1.997 42.631 40.800 -0.276 0.000 1.366 53 D HN 0.136 nan 8.370 nan 0.000 0.490 54 S N -0.481 115.230 115.700 0.018 0.000 2.686 54 S HA 0.165 4.635 4.470 -0.000 0.000 0.270 54 S C -0.480 174.242 174.600 0.203 0.000 1.194 54 S CA -0.517 57.729 58.200 0.078 0.000 0.990 54 S CB 0.715 63.948 63.200 0.055 0.000 1.029 54 S HN 0.413 nan 8.310 nan 0.000 0.560 55 D N 0.934 121.452 120.400 0.197 0.000 2.450 55 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 55 D C -1.689 174.691 176.300 0.134 0.000 1.162 55 D CA -1.266 52.864 54.000 0.217 0.000 0.879 55 D CB 1.108 42.024 40.800 0.194 0.000 1.163 55 D HN 0.119 nan 8.370 nan 0.000 0.472 56 P HA -0.165 nan 4.420 nan 0.000 0.216 56 P C 1.047 178.369 177.300 0.038 0.000 1.150 56 P CA 1.287 64.410 63.100 0.038 0.000 0.843 56 P CB 0.097 31.773 31.700 -0.040 0.000 0.787 57 S N -1.911 113.817 115.700 0.047 0.000 2.527 57 S HA 0.175 4.645 4.470 -0.000 0.000 0.222 57 S C 1.633 176.260 174.600 0.045 0.000 0.985 57 S CA 0.529 58.753 58.200 0.040 0.000 0.921 57 S CB -1.310 61.915 63.200 0.042 0.000 0.772 57 S HN 0.275 nan 8.310 nan 0.000 0.529 58 G N 1.040 109.876 108.800 0.060 0.000 2.198 58 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 58 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 58 G C 0.601 175.530 174.900 0.048 0.000 1.025 58 G CA 1.139 46.273 45.100 0.058 0.000 0.769 58 G HN 1.360 nan 8.290 nan 0.000 0.507 59 T N -4.309 110.272 114.554 0.045 0.000 3.029 59 T HA 0.324 4.674 4.350 -0.000 0.000 0.256 59 T C 0.724 175.426 174.700 0.004 0.000 0.914 59 T CA 0.338 62.453 62.100 0.025 0.000 0.880 59 T CB 0.512 69.391 68.868 0.019 0.000 1.246 59 T HN 0.159 nan 8.240 nan 0.000 0.523 60 K N 2.876 123.276 120.400 -0.001 0.000 2.416 60 K HA 0.465 4.785 4.320 -0.000 0.000 0.283 60 K C 0.073 176.602 176.600 -0.117 0.000 1.037 60 K CA 0.207 56.440 56.287 -0.091 0.000 0.995 60 K CB 1.218 33.622 32.500 -0.161 0.000 0.938 60 K HN 0.393 nan 8.250 nan 0.000 0.475 61 T N 0.195 114.670 114.554 -0.131 0.000 2.927 61 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 61 T C -0.001 174.621 174.700 -0.130 0.000 1.040 61 T CA -0.785 61.260 62.100 -0.092 0.000 1.010 61 T CB 0.550 69.380 68.868 -0.062 0.000 1.177 61 T HN 0.781 nan 8.240 nan 0.000 0.546 62 c N 2.888 121.440 118.600 -0.080 0.000 2.275 62 c HA 0.299 4.869 4.570 -0.000 0.000 0.391 62 c C 0.603 174.638 174.090 -0.091 0.000 1.503 62 c CA -0.949 55.338 56.329 -0.070 0.000 1.502 62 c CB -2.297 40.169 42.510 -0.072 0.000 2.529 62 c HN 0.653 nan 8.230 nan 0.000 0.588 63 I N 4.486 125.003 120.570 -0.089 0.000 2.676 63 I HA 0.360 4.530 4.170 -0.000 0.000 0.309 63 I C 0.885 176.968 176.117 -0.056 0.000 0.990 63 I CA -0.175 61.072 61.300 -0.087 0.000 1.168 63 I CB 1.493 39.428 38.000 -0.109 0.000 1.343 63 I HN 0.825 nan 8.210 nan 0.000 0.482 64 D N 1.395 121.767 120.400 -0.046 0.000 2.469 64 D HA 0.049 4.689 4.640 -0.000 0.000 0.215 64 D C -0.022 176.268 176.300 -0.017 0.000 1.154 64 D CA 0.067 54.053 54.000 -0.024 0.000 0.832 64 D CB 0.497 41.284 40.800 -0.021 0.000 1.008 64 D HN 0.595 nan 8.370 nan 0.000 0.506 65 T N -2.491 112.042 114.554 -0.035 0.000 2.903 65 T HA 0.348 4.698 4.350 -0.000 0.000 0.299 65 T C 0.859 175.528 174.700 -0.052 0.000 1.093 65 T CA -0.817 61.267 62.100 -0.025 0.000 1.002 65 T CB 2.925 71.783 68.868 -0.018 0.000 1.127 65 T HN -0.363 nan 8.240 nan 0.000 0.488 66 K N 1.370 121.753 120.400 -0.029 0.000 2.002 66 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 66 K C 1.930 178.508 176.600 -0.037 0.000 1.048 66 K CA 1.570 57.833 56.287 -0.039 0.000 0.930 66 K CB -0.526 31.984 32.500 0.016 0.000 0.714 66 K HN 0.724 nan 8.250 nan 0.000 0.438 67 E N 0.102 120.292 120.200 -0.017 0.000 2.114 67 E HA -0.162 4.187 4.350 -0.000 0.000 0.199 67 E C 2.070 178.668 176.600 -0.004 0.000 1.008 67 E CA 1.640 58.035 56.400 -0.007 0.000 0.810 67 E CB -0.683 29.014 29.700 -0.005 0.000 0.739 67 E HN 0.523 nan 8.360 nan 0.000 0.456 68 G N 0.238 109.028 108.800 -0.016 0.000 2.408 68 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 68 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 68 G C 1.602 176.507 174.900 0.008 0.000 1.150 68 G CA 0.735 45.831 45.100 -0.007 0.000 0.776 68 G HN 0.199 nan 8.290 nan 0.000 0.542 69 I N 0.110 120.651 120.570 -0.047 0.000 2.252 69 I HA -0.084 4.086 4.170 -0.000 0.000 0.245 69 I C 2.542 178.686 176.117 0.046 0.000 1.102 69 I CA 0.413 61.683 61.300 -0.050 0.000 1.385 69 I CB -0.284 37.526 38.000 -0.318 0.000 1.064 69 I HN 0.151 nan 8.210 nan 0.000 0.414 70 L N 0.991 122.227 121.223 0.022 0.000 2.012 70 L HA -0.265 4.074 4.340 -0.000 0.000 0.210 70 L C 2.493 179.402 176.870 0.065 0.000 1.073 70 L CA 1.948 56.819 54.840 0.052 0.000 0.748 70 L CB -0.959 41.122 42.059 0.037 0.000 0.891 70 L HN 0.258 nan 8.230 nan 0.000 0.431 71 Q N -1.947 117.890 119.800 0.062 0.000 2.135 71 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 71 Q C 2.166 178.230 176.000 0.105 0.000 0.981 71 Q CA 2.013 57.857 55.803 0.067 0.000 0.856 71 Q CB -0.412 28.360 28.738 0.057 0.000 0.902 71 Q HN 0.640 nan 8.270 nan 0.000 0.425 72 Y N 0.125 120.422 120.300 -0.005 0.000 2.314 72 Y HA -0.208 4.342 4.550 -0.000 0.000 0.293 72 Y C 2.142 178.043 175.900 0.002 0.000 1.129 72 Y CA 0.438 58.533 58.100 -0.009 0.000 1.201 72 Y CB -0.437 38.020 38.460 -0.005 0.000 0.999 72 Y HN 0.127 nan 8.280 nan 0.000 0.541 73 c N 0.426 119.015 118.600 -0.019 0.000 2.432 73 c HA -0.228 4.342 4.570 -0.000 0.000 0.277 73 c C 2.645 176.732 174.090 -0.005 0.000 1.249 73 c CA 1.604 57.936 56.329 0.006 0.000 1.725 73 c CB -1.082 41.519 42.510 0.152 0.000 2.028 73 c HN 0.608 nan 8.230 nan 0.000 0.477 74 Q N 0.352 120.158 119.800 0.011 0.000 2.181 74 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 74 Q C 1.989 177.951 176.000 -0.063 0.000 0.980 74 Q CA 1.520 57.328 55.803 0.008 0.000 0.862 74 Q CB -0.236 28.512 28.738 0.017 0.000 0.905 74 Q HN 0.724 nan 8.270 nan 0.000 0.429 75 E N 0.200 120.323 120.200 -0.128 0.000 2.072 75 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 75 E C 2.095 178.512 176.600 -0.305 0.000 0.985 75 E CA 1.663 57.963 56.400 -0.166 0.000 0.801 75 E CB -0.002 29.635 29.700 -0.105 0.000 0.750 75 E HN 0.366 nan 8.360 nan 0.000 0.452 76 V N -2.035 117.544 119.914 -0.558 0.000 3.235 76 V HA -0.025 4.095 4.120 -0.000 0.000 0.259 76 V C 0.403 176.030 176.094 -0.777 0.000 1.133 76 V CA 0.640 62.453 62.300 -0.812 0.000 1.128 76 V CB -0.459 30.572 31.823 -1.320 0.000 0.757 76 V HN 0.114 nan 8.190 nan 0.000 0.469 77 Y N 1.859 122.031 120.300 -0.213 0.000 2.553 77 Y HA 0.483 5.033 4.550 -0.000 0.000 0.369 77 Y C -1.472 174.375 175.900 -0.089 0.000 0.964 77 Y CA -3.006 55.019 58.100 -0.124 0.000 1.156 77 Y CB 0.587 38.993 38.460 -0.090 0.000 1.218 77 Y HN 0.143 nan 8.280 nan 0.000 0.630 78 P HA -0.197 nan 4.420 nan 0.000 0.218 78 P C 0.401 177.714 177.300 0.021 0.000 1.148 78 P CA 1.606 64.706 63.100 -0.000 0.000 0.822 78 P CB 0.528 32.211 31.700 -0.030 0.000 0.784 79 E N -0.710 119.512 120.200 0.036 0.000 2.476 79 E HA 0.145 4.495 4.350 -0.000 0.000 0.191 79 E C 0.550 177.165 176.600 0.025 0.000 1.064 79 E CA -0.040 56.375 56.400 0.026 0.000 0.866 79 E CB -0.020 29.694 29.700 0.024 0.000 0.952 79 E HN 0.361 nan 8.360 nan 0.000 0.492 80 L N 0.833 122.079 121.223 0.038 0.000 2.342 80 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 80 L C 0.105 176.985 176.870 0.016 0.000 1.008 80 L CA -0.775 54.071 54.840 0.010 0.000 0.818 80 L CB 1.891 43.936 42.059 -0.023 0.000 1.296 80 L HN -0.085 nan 8.230 nan 0.000 0.427 81 Q N 3.458 123.261 119.800 0.005 0.000 2.566 81 Q HA 0.256 4.596 4.340 -0.000 0.000 0.221 81 Q C -0.842 175.170 176.000 0.020 0.000 1.195 81 Q CA -0.660 55.151 55.803 0.014 0.000 0.967 81 Q CB 0.404 29.148 28.738 0.011 0.000 1.337 81 Q HN 0.405 nan 8.270 nan 0.000 0.553 82 I N 4.182 124.770 120.570 0.031 0.000 2.436 82 I HA 0.014 4.184 4.170 -0.000 0.000 0.289 82 I C 1.293 177.440 176.117 0.051 0.000 1.083 82 I CA 0.283 61.609 61.300 0.043 0.000 1.372 82 I CB 0.345 38.382 38.000 0.062 0.000 1.408 82 I HN 0.585 nan 8.210 nan 0.000 0.516 83 T N 1.427 116.020 114.554 0.065 0.000 3.085 83 T HA 0.257 4.606 4.350 -0.000 0.000 0.264 83 T C 0.582 175.329 174.700 0.078 0.000 1.019 83 T CA -0.310 61.830 62.100 0.066 0.000 0.910 83 T CB 0.220 69.131 68.868 0.072 0.000 1.059 83 T HN 0.583 nan 8.240 nan 0.000 0.542 84 N N 0.015 118.776 118.700 0.102 0.000 3.717 84 N HA 0.361 5.101 4.740 -0.000 0.000 0.239 84 N C -2.120 173.486 175.510 0.160 0.000 1.388 84 N CA 0.013 53.132 53.050 0.116 0.000 0.828 84 N CB 1.593 40.163 38.487 0.138 0.000 1.468 84 N HN 0.330 nan 8.380 nan 0.000 0.445 85 V N -2.126 117.904 119.914 0.194 0.000 3.147 85 V HA 0.951 5.071 4.120 -0.000 0.000 0.306 85 V C -1.101 175.209 176.094 0.361 0.000 1.209 85 V CA -0.675 61.777 62.300 0.254 0.000 1.023 85 V CB 1.651 33.600 31.823 0.211 0.000 1.059 85 V HN 0.469 nan 8.190 nan 0.000 0.435 86 V N 0.956 121.089 119.914 0.365 0.000 3.000 86 V HA 0.568 4.688 4.120 -0.000 0.000 0.300 86 V C -0.742 175.388 176.094 0.060 0.000 1.251 86 V CA -0.275 62.203 62.300 0.296 0.000 0.972 86 V CB 2.340 34.324 31.823 0.269 0.000 1.065 86 V HN 1.188 nan 8.190 nan 0.000 0.431 87 E N 3.349 123.382 120.200 -0.279 0.000 2.392 87 E HA 0.572 4.921 4.350 -0.000 0.000 0.264 87 E C 0.440 176.778 176.600 -0.438 0.000 1.024 87 E CA 0.614 56.672 56.400 -0.570 0.000 0.903 87 E CB 1.148 30.425 29.700 -0.703 0.000 0.963 87 E HN 0.997 nan 8.360 nan 0.000 0.432 88 A N 2.705 125.366 122.820 -0.265 0.000 2.366 88 A HA 0.056 4.376 4.320 -0.000 0.000 0.250 88 A C 0.715 178.208 177.584 -0.152 0.000 1.099 88 A CA -0.321 51.624 52.037 -0.154 0.000 0.794 88 A CB 0.267 19.226 19.000 -0.068 0.000 1.056 88 A HN 0.662 nan 8.150 nan 0.000 0.499 89 N N -0.562 118.056 118.700 -0.136 0.000 2.250 89 N HA -0.000 4.740 4.740 -0.000 0.000 0.181 89 N C 0.012 175.507 175.510 -0.024 0.000 1.017 89 N CA 0.952 53.940 53.050 -0.103 0.000 0.866 89 N CB -0.024 38.281 38.487 -0.305 0.000 0.985 89 N HN 0.584 nan 8.380 nan 0.000 0.429 90 Q N 0.280 120.050 119.800 -0.050 0.000 2.345 90 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 90 Q C -2.321 173.606 176.000 -0.123 0.000 1.054 90 Q CA -1.949 53.828 55.803 -0.044 0.000 0.835 90 Q CB 1.825 30.559 28.738 -0.008 0.000 1.339 90 Q HN 0.128 nan 8.270 nan 0.000 0.447 91 P HA 0.228 nan 4.420 nan 0.000 0.272 91 P C -0.689 176.298 177.300 -0.522 0.000 1.240 91 P CA -0.292 62.488 63.100 -0.534 0.000 0.791 91 P CB 1.098 32.187 31.700 -1.018 0.000 0.978 92 V N 0.477 120.155 119.914 -0.394 0.000 3.040 92 V HA 0.419 4.539 4.120 -0.000 0.000 0.312 92 V C -0.595 175.535 176.094 0.060 0.000 1.115 92 V CA -0.528 61.737 62.300 -0.058 0.000 0.998 92 V CB 2.416 34.306 31.823 0.110 0.000 1.042 92 V HN 0.570 nan 8.190 nan 0.000 0.433 93 T N 6.819 121.536 114.554 0.271 0.000 2.743 93 T HA 0.542 4.892 4.350 -0.000 0.000 0.293 93 T C -0.367 174.399 174.700 0.110 0.000 0.945 93 T CA -0.080 62.190 62.100 0.284 0.000 1.030 93 T CB 0.143 69.167 68.868 0.260 0.000 0.912 93 T HN 0.428 nan 8.240 nan 0.000 0.483 94 I N 3.894 124.515 120.570 0.086 0.000 2.362 94 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 94 I C 0.453 176.629 176.117 0.097 0.000 0.994 94 I CA -0.709 60.541 61.300 -0.083 0.000 1.158 94 I CB 1.441 39.232 38.000 -0.348 0.000 1.315 94 I HN 0.534 nan 8.210 nan 0.000 0.451 95 Q N 4.556 124.355 119.800 -0.002 0.000 2.221 95 Q HA 0.311 4.651 4.340 -0.000 0.000 0.242 95 Q C -0.298 175.707 176.000 0.008 0.000 0.940 95 Q CA -0.707 55.120 55.803 0.041 0.000 0.896 95 Q CB 0.971 29.724 28.738 0.025 0.000 1.226 95 Q HN 0.442 nan 8.270 nan 0.000 0.463 96 N N 1.085 119.837 118.700 0.086 0.000 2.614 96 N HA -0.191 4.549 4.740 -0.000 0.000 0.276 96 N C -1.675 173.898 175.510 0.106 0.000 1.119 96 N CA 0.771 53.869 53.050 0.081 0.000 0.742 96 N CB -0.736 37.761 38.487 0.017 0.000 0.900 96 N HN 0.419 nan 8.380 nan 0.000 0.549 97 W N 0.388 121.706 121.300 0.029 0.000 2.183 97 W HA 0.412 5.072 4.660 -0.000 0.000 0.348 97 W C 0.927 177.485 176.519 0.066 0.000 1.257 97 W CA -0.296 57.093 57.345 0.075 0.000 1.324 97 W CB 0.689 30.243 29.460 0.155 0.000 1.144 97 W HN 0.237 nan 8.180 nan 0.000 0.622 98 c N 0.917 119.699 118.600 0.303 0.000 2.562 98 c HA 0.586 5.156 4.570 -0.000 0.000 0.332 98 c C -0.016 174.184 174.090 0.184 0.000 1.201 98 c CA -1.322 55.120 56.329 0.188 0.000 1.803 98 c CB 1.241 43.824 42.510 0.122 0.000 2.328 98 c HN 0.494 nan 8.230 nan 0.000 0.500 99 K N 0.594 121.068 120.400 0.124 0.000 2.118 99 K HA 0.436 4.756 4.320 -0.000 0.000 0.254 99 K C 0.050 176.694 176.600 0.073 0.000 0.961 99 K CA -0.596 55.748 56.287 0.094 0.000 0.876 99 K CB 0.826 33.369 32.500 0.073 0.000 1.077 99 K HN 0.594 nan 8.250 nan 0.000 0.440 100 R N 0.491 121.025 120.500 0.055 0.000 2.505 100 R HA -0.206 4.134 4.340 -0.000 0.000 0.274 100 R C 0.662 176.987 176.300 0.041 0.000 0.955 100 R CA 1.935 58.061 56.100 0.043 0.000 1.109 100 R CB -0.322 29.994 30.300 0.027 0.000 0.890 100 R HN 0.963 nan 8.270 nan 0.000 0.415 101 G N 3.381 112.205 108.800 0.040 0.000 2.241 101 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.244 101 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.244 101 G C 0.152 175.076 174.900 0.039 0.000 0.998 101 G CA 0.244 45.365 45.100 0.035 0.000 0.621 101 G HN 0.802 nan 8.290 nan 0.000 0.519 102 R N -1.187 119.343 120.500 0.049 0.000 3.416 102 R HA -0.230 4.110 4.340 -0.000 0.000 0.263 102 R C 1.417 177.742 176.300 0.041 0.000 1.053 102 R CA 1.469 57.599 56.100 0.051 0.000 0.705 102 R CB -1.083 29.247 30.300 0.049 0.000 1.124 102 R HN 0.502 nan 8.270 nan 0.000 0.444 103 K N 0.751 121.174 120.400 0.039 0.000 2.276 103 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 103 K C 0.315 176.935 176.600 0.032 0.000 1.052 103 K CA 0.984 57.290 56.287 0.031 0.000 0.984 103 K CB 0.478 32.994 32.500 0.028 0.000 0.836 103 K HN 0.142 nan 8.250 nan 0.000 0.490 104 Q N -0.166 119.657 119.800 0.039 0.000 2.363 104 Q HA 0.289 4.629 4.340 -0.000 0.000 0.265 104 Q C -1.202 174.827 176.000 0.049 0.000 1.032 104 Q CA -0.257 55.568 55.803 0.037 0.000 0.746 104 Q CB 1.238 29.998 28.738 0.035 0.000 1.237 104 Q HN 0.245 nan 8.270 nan 0.000 0.475 105 c N 3.798 122.424 118.600 0.043 0.000 3.115 105 c HA 0.351 4.921 4.570 -0.000 0.000 0.277 105 c C -0.127 173.986 174.090 0.038 0.000 1.460 105 c CA -0.457 55.906 56.329 0.056 0.000 1.789 105 c CB -0.362 42.177 42.510 0.049 0.000 2.674 105 c HN 0.603 nan 8.230 nan 0.000 0.582 106 K N 2.740 123.147 120.400 0.012 0.000 2.273 106 K HA 0.444 4.764 4.320 -0.000 0.000 0.287 106 K C 0.275 176.829 176.600 -0.078 0.000 1.089 106 K CA 0.516 56.791 56.287 -0.019 0.000 0.909 106 K CB 0.660 33.149 32.500 -0.019 0.000 1.123 106 K HN 0.563 nan 8.250 nan 0.000 0.473 107 T N -1.804 112.691 114.554 -0.099 0.000 2.787 107 T HA 0.264 4.614 4.350 -0.000 0.000 0.297 107 T C -0.465 174.055 174.700 -0.299 0.000 1.221 107 T CA -1.120 60.807 62.100 -0.289 0.000 1.006 107 T CB 0.836 69.648 68.868 -0.093 0.000 1.328 107 T HN 0.458 nan 8.240 nan 0.000 0.509 108 H N 0.546 119.577 119.070 -0.065 0.000 2.767 108 H HA 0.335 4.891 4.556 -0.000 0.000 0.316 108 H C -2.566 172.504 175.328 -0.431 0.000 1.059 108 H CA -1.660 54.267 56.048 -0.202 0.000 1.461 108 H CB -0.259 29.371 29.762 -0.219 0.000 1.475 108 H HN 0.360 nan 8.280 nan 0.000 0.531 109 P HA -0.061 nan 4.420 nan 0.000 0.269 109 P C -0.046 176.962 177.300 -0.488 0.000 1.205 109 P CA 0.806 63.804 63.100 -0.170 0.000 0.780 109 P CB 0.538 32.205 31.700 -0.055 0.000 0.858 110 H N 0.385 119.454 119.070 -0.002 0.000 2.806 110 H HA 0.290 4.846 4.556 -0.000 0.000 0.367 110 H C -1.040 174.322 175.328 0.057 0.000 1.136 110 H CA -0.470 55.450 56.048 -0.214 0.000 1.178 110 H CB 1.046 30.275 29.762 -0.887 0.000 1.718 110 H HN 0.358 nan 8.280 nan 0.000 0.540 111 F N 3.835 123.776 119.950 -0.014 0.000 2.375 111 F HA 0.319 4.846 4.527 0.000 0.000 0.362 111 F C 0.074 175.889 175.800 0.026 0.000 1.129 111 F CA -0.637 57.372 58.000 0.015 0.000 1.154 111 F CB 0.266 39.274 39.000 0.013 0.000 1.205 111 F HN 0.238 nan 8.300 nan 0.000 0.513 112 V N 4.344 124.196 119.914 -0.104 0.000 3.040 112 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 112 V C -0.593 175.400 176.094 -0.168 0.000 1.115 112 V CA -1.100 61.155 62.300 -0.076 0.000 0.998 112 V CB 2.126 34.004 31.823 0.091 0.000 1.042 112 V HN 0.374 nan 8.190 nan 0.000 0.433 113 I N 3.039 123.544 120.570 -0.109 0.000 2.291 113 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 113 I C -2.175 173.894 176.117 -0.080 0.000 1.050 113 I CA -1.785 59.436 61.300 -0.133 0.000 1.245 113 I CB 0.608 38.518 38.000 -0.150 0.000 1.405 113 I HN 0.544 nan 8.210 nan 0.000 0.478 114 P HA 0.210 nan 4.420 nan 0.000 0.274 114 P C -1.212 176.116 177.300 0.046 0.000 1.256 114 P CA -0.029 63.159 63.100 0.147 0.000 0.795 114 P CB 0.484 32.392 31.700 0.345 0.000 1.038 115 Y N -0.196 120.214 120.300 0.183 0.000 2.364 115 Y HA 0.396 4.946 4.550 -0.000 0.000 0.340 115 Y C 0.916 176.907 175.900 0.151 0.000 0.975 115 Y CA -0.457 57.727 58.100 0.139 0.000 1.089 115 Y CB 1.598 40.152 38.460 0.157 0.000 1.192 115 Y HN 0.059 nan 8.280 nan 0.000 0.454 116 R N 2.214 122.853 120.500 0.231 0.000 2.265 116 R HA 0.348 4.688 4.340 -0.000 0.000 0.314 116 R C -1.103 175.303 176.300 0.177 0.000 1.053 116 R CA -0.428 55.765 56.100 0.156 0.000 0.931 116 R CB 0.427 30.775 30.300 0.079 0.000 1.024 116 R HN 0.613 nan 8.270 nan 0.000 0.457 117 c N 5.708 124.382 118.600 0.124 0.000 2.416 117 c HA 0.226 4.796 4.570 -0.000 0.000 0.355 117 c C 0.614 174.734 174.090 0.050 0.000 1.211 117 c CA -0.755 55.636 56.329 0.102 0.000 1.699 117 c CB -1.129 41.421 42.510 0.066 0.000 2.310 117 c HN 0.635 nan 8.230 nan 0.000 0.539 118 L N 4.482 125.771 121.223 0.110 0.000 2.360 118 L HA 0.405 4.745 4.340 -0.000 0.000 0.276 118 L C 0.071 176.984 176.870 0.071 0.000 1.121 118 L CA 0.009 54.917 54.840 0.113 0.000 0.845 118 L CB 0.342 42.553 42.059 0.253 0.000 1.143 118 L HN 0.406 nan 8.230 nan 0.000 0.452 119 V N 2.453 122.379 119.914 0.020 0.000 2.630 119 V HA 0.701 4.821 4.120 -0.000 0.000 0.305 119 V C 0.958 177.063 176.094 0.019 0.000 1.046 119 V CA 0.035 62.336 62.300 0.002 0.000 0.934 119 V CB 0.965 32.759 31.823 -0.049 0.000 1.003 119 V HN 1.050 nan 8.190 nan 0.000 0.451 120 G N 3.211 112.026 108.800 0.024 0.000 2.634 120 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.309 120 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.309 120 G C 0.117 175.052 174.900 0.058 0.000 1.265 120 G CA 0.766 45.883 45.100 0.029 0.000 0.998 120 G HN 0.965 nan 8.290 nan 0.000 0.551 121 E N -0.050 120.178 120.200 0.047 0.000 2.289 121 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 121 E C -0.432 176.228 176.600 0.101 0.000 1.032 121 E CA -0.708 55.739 56.400 0.078 0.000 0.854 121 E CB 0.375 30.103 29.700 0.047 0.000 1.046 121 E HN 0.383 nan 8.360 nan 0.000 0.409 122 F N 4.779 124.745 119.950 0.027 0.000 2.456 122 F HA 0.261 4.787 4.527 -0.000 0.000 0.358 122 F C -0.868 174.946 175.800 0.023 0.000 1.095 122 F CA -0.127 57.896 58.000 0.039 0.000 1.216 122 F CB 0.621 39.667 39.000 0.077 0.000 1.125 122 F HN 0.126 nan 8.300 nan 0.000 0.549 123 V N 5.051 124.626 119.914 -0.566 0.000 2.686 123 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 123 V C -0.498 175.248 176.094 -0.581 0.000 1.065 123 V CA -1.147 60.946 62.300 -0.346 0.000 0.894 123 V CB 1.943 33.648 31.823 -0.196 0.000 1.004 123 V HN 0.837 nan 8.190 nan 0.000 0.424 124 S N 3.094 118.654 115.700 -0.233 0.000 2.558 124 S HA 0.039 4.509 4.470 -0.000 0.000 0.291 124 S C -0.052 174.449 174.600 -0.165 0.000 1.306 124 S CA -0.224 57.901 58.200 -0.124 0.000 1.056 124 S CB 0.058 63.276 63.200 0.030 0.000 0.836 124 S HN 0.733 nan 8.310 nan 0.000 0.504 125 D N 1.352 121.672 120.400 -0.133 0.000 2.368 125 D HA 0.372 5.012 4.640 -0.000 0.000 0.240 125 D C 0.240 176.511 176.300 -0.048 0.000 1.169 125 D CA 0.132 54.068 54.000 -0.107 0.000 0.906 125 D CB 0.549 41.299 40.800 -0.084 0.000 1.187 125 D HN 0.641 nan 8.370 nan 0.000 0.435 126 A N 1.760 124.546 122.820 -0.057 0.000 2.301 126 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 126 A C -0.315 177.265 177.584 -0.007 0.000 1.185 126 A CA -0.558 51.450 52.037 -0.047 0.000 0.830 126 A CB 0.348 19.305 19.000 -0.070 0.000 1.112 126 A HN 0.478 nan 8.150 nan 0.000 0.508 127 L N 2.768 124.008 121.223 0.030 0.000 2.346 127 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 127 L C -0.429 176.483 176.870 0.069 0.000 1.006 127 L CA -0.576 54.320 54.840 0.093 0.000 0.817 127 L CB 1.656 43.859 42.059 0.240 0.000 1.272 127 L HN 0.593 nan 8.230 nan 0.000 0.421 128 L N 3.260 124.535 121.223 0.086 0.000 2.331 128 L HA 0.257 4.597 4.340 -0.000 0.000 0.278 128 L C -0.366 176.579 176.870 0.126 0.000 1.106 128 L CA -0.426 54.461 54.840 0.078 0.000 0.824 128 L CB 1.537 43.647 42.059 0.084 0.000 1.142 128 L HN 0.338 nan 8.230 nan 0.000 0.443 129 V N 5.814 125.776 119.914 0.080 0.000 2.259 129 V HA 0.230 4.350 4.120 -0.000 0.000 0.267 129 V C -1.526 174.592 176.094 0.040 0.000 1.051 129 V CA -1.363 60.992 62.300 0.093 0.000 0.830 129 V CB 0.450 32.323 31.823 0.083 0.000 1.080 129 V HN 0.685 nan 8.190 nan 0.000 0.467 130 P HA 0.109 nan 4.420 nan 0.000 0.272 130 P C -0.322 176.960 177.300 -0.031 0.000 1.254 130 P CA -0.377 62.702 63.100 -0.035 0.000 0.795 130 P CB 0.699 32.326 31.700 -0.123 0.000 1.022 131 D N 0.675 121.056 120.400 -0.031 0.000 2.487 131 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 131 D C 0.599 176.887 176.300 -0.021 0.000 1.154 131 D CA 0.644 54.632 54.000 -0.020 0.000 0.876 131 D CB 0.068 40.858 40.800 -0.017 0.000 1.161 131 D HN 0.244 nan 8.370 nan 0.000 0.478 132 K N 0.858 121.254 120.400 -0.007 0.000 3.553 132 K HA -0.153 4.167 4.320 -0.000 0.000 0.303 132 K C -0.177 176.427 176.600 0.006 0.000 1.327 132 K CA 0.646 56.933 56.287 -0.001 0.000 0.983 132 K CB -2.573 29.924 32.500 -0.004 0.000 1.275 132 K HN 0.520 nan 8.250 nan 0.000 0.453 133 c N 0.919 119.523 118.600 0.006 0.000 2.325 133 c HA 0.665 5.235 4.570 -0.000 0.000 0.370 133 c C 0.815 174.935 174.090 0.050 0.000 1.217 133 c CA -0.772 55.573 56.329 0.027 0.000 2.254 133 c CB 1.533 44.055 42.510 0.020 0.000 2.282 133 c HN 0.354 nan 8.230 nan 0.000 0.564 134 K N -0.021 120.419 120.400 0.066 0.000 2.426 134 K HA 0.595 4.915 4.320 -0.000 0.000 0.251 134 K C -1.613 175.039 176.600 0.087 0.000 0.941 134 K CA -0.419 55.911 56.287 0.071 0.000 0.808 134 K CB 1.411 33.933 32.500 0.037 0.000 1.265 134 K HN 0.618 nan 8.250 nan 0.000 0.432 135 F N 5.067 124.984 119.950 -0.055 0.000 2.408 135 F HA 0.501 5.028 4.527 -0.000 0.000 0.344 135 F C -1.379 174.299 175.800 -0.203 0.000 1.112 135 F CA -0.384 57.557 58.000 -0.098 0.000 1.096 135 F CB 0.606 39.582 39.000 -0.041 0.000 1.129 135 F HN 0.300 nan 8.300 nan 0.000 0.486 136 L N 6.061 126.588 121.223 -1.160 0.000 2.376 136 L HA 0.564 4.904 4.340 -0.000 0.000 0.258 136 L C -1.148 174.874 176.870 -1.413 0.000 1.013 136 L CA -1.035 53.089 54.840 -1.193 0.000 0.822 136 L CB 2.620 43.953 42.059 -1.211 0.000 1.388 136 L HN 0.656 nan 8.230 nan 0.000 0.413 137 H N 0.515 119.127 119.070 -0.764 0.000 3.038 137 H HA 0.444 5.000 4.556 -0.000 0.000 0.362 137 H C -2.015 173.276 175.328 -0.062 0.000 1.167 137 H CA -0.841 54.975 56.048 -0.386 0.000 1.197 137 H CB 2.374 31.970 29.762 -0.278 0.000 1.840 137 H HN 0.621 nan 8.280 nan 0.000 0.540 138 Q N 2.217 122.128 119.800 0.184 0.000 2.323 138 Q HA 0.289 4.629 4.340 -0.000 0.000 0.271 138 Q C -1.431 174.633 176.000 0.108 0.000 1.048 138 Q CA -0.769 55.141 55.803 0.180 0.000 0.792 138 Q CB 2.209 31.123 28.738 0.295 0.000 1.280 138 Q HN 0.800 nan 8.270 nan 0.000 0.441 139 E N 3.855 124.121 120.200 0.111 0.000 2.278 139 E HA 0.417 4.767 4.350 -0.000 0.000 0.272 139 E C -1.345 175.324 176.600 0.116 0.000 0.890 139 E CA -0.769 55.652 56.400 0.035 0.000 0.770 139 E CB 1.689 31.405 29.700 0.027 0.000 1.212 139 E HN 0.578 nan 8.360 nan 0.000 0.415 140 R N 3.029 123.633 120.500 0.173 0.000 2.320 140 R HA 0.328 4.668 4.340 -0.000 0.000 0.319 140 R C 0.983 177.373 176.300 0.150 0.000 0.969 140 R CA -0.669 55.545 56.100 0.191 0.000 0.857 140 R CB 1.065 31.528 30.300 0.271 0.000 1.160 140 R HN 0.452 nan 8.270 nan 0.000 0.491 141 M N 1.560 121.219 119.600 0.098 0.000 2.629 141 M HA -0.093 4.387 4.480 -0.000 0.000 0.257 141 M C 0.233 176.574 176.300 0.069 0.000 1.071 141 M CA 1.416 56.759 55.300 0.072 0.000 1.077 141 M CB -0.762 31.870 32.600 0.053 0.000 1.423 141 M HN 0.493 nan 8.290 nan 0.000 0.508 142 D N -1.246 119.202 120.400 0.081 0.000 2.369 142 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 142 D C 0.599 176.939 176.300 0.066 0.000 1.077 142 D CA -0.126 53.912 54.000 0.063 0.000 0.842 142 D CB 0.333 41.166 40.800 0.054 0.000 0.947 142 D HN 0.134 nan 8.370 nan 0.000 0.509 143 V N -0.501 119.476 119.914 0.105 0.000 2.919 143 V HA 0.613 4.733 4.120 -0.000 0.000 0.316 143 V C -1.354 174.820 176.094 0.134 0.000 1.077 143 V CA -1.126 61.232 62.300 0.096 0.000 0.977 143 V CB 2.152 34.037 31.823 0.104 0.000 1.039 143 V HN 0.318 nan 8.190 nan 0.000 0.441 144 c N 5.998 124.643 118.600 0.075 0.000 3.287 144 c HA 0.587 5.157 4.570 -0.000 0.000 0.260 144 c C -0.323 173.795 174.090 0.047 0.000 1.133 144 c CA -0.561 55.824 56.329 0.093 0.000 1.402 144 c CB -0.649 41.877 42.510 0.026 0.000 1.832 144 c HN 0.998 nan 8.230 nan 0.000 0.509 145 E N 1.405 121.677 120.200 0.119 0.000 2.302 145 E HA 0.478 4.828 4.350 -0.000 0.000 0.255 145 E C 0.669 177.377 176.600 0.179 0.000 1.099 145 E CA 0.064 56.406 56.400 -0.097 0.000 0.929 145 E CB 1.568 30.724 29.700 -0.908 0.000 1.203 145 E HN 0.760 nan 8.360 nan 0.000 0.459 146 T N -2.268 112.347 114.554 0.102 0.000 2.810 146 T HA 0.082 4.432 4.350 -0.000 0.000 0.277 146 T C 1.235 176.256 174.700 0.535 0.000 0.973 146 T CA -0.386 61.895 62.100 0.302 0.000 0.949 146 T CB 0.791 69.786 68.868 0.212 0.000 1.075 146 T HN 0.500 nan 8.240 nan 0.000 0.537 147 H N -0.208 119.155 119.070 0.489 0.000 2.326 147 H HA -0.050 4.505 4.556 -0.000 0.000 0.301 147 H C 1.935 177.498 175.328 0.392 0.000 1.081 147 H CA 1.395 57.738 56.048 0.491 0.000 1.334 147 H CB -0.102 29.892 29.762 0.387 0.000 1.385 147 H HN 0.447 nan 8.280 nan 0.000 0.504 148 L N 1.190 122.607 121.223 0.322 0.000 2.042 148 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 148 L C 2.386 179.288 176.870 0.053 0.000 1.076 148 L CA 2.437 57.383 54.840 0.177 0.000 0.749 148 L CB -1.217 40.940 42.059 0.163 0.000 0.893 148 L HN 0.425 nan 8.230 nan 0.000 0.432 149 H N -1.440 117.582 119.070 -0.079 0.000 2.321 149 H HA -0.244 4.312 4.556 -0.000 0.000 0.300 149 H C 2.060 177.191 175.328 -0.329 0.000 1.087 149 H CA 2.711 58.592 56.048 -0.278 0.000 1.319 149 H CB -0.411 29.081 29.762 -0.449 0.000 1.379 149 H HN 0.395 nan 8.280 nan 0.000 0.501 150 W N -0.262 121.157 121.300 0.198 0.000 2.425 150 W HA -0.095 4.565 4.660 0.000 0.000 0.277 150 W C 2.661 179.099 176.519 -0.135 0.000 1.231 150 W CA 1.137 58.528 57.345 0.077 0.000 1.248 150 W CB -0.322 29.211 29.460 0.122 0.000 1.117 150 W HN 0.433 nan 8.180 nan 0.000 0.568 151 H N -0.412 118.551 119.070 -0.179 0.000 2.293 151 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 151 H C 2.003 177.055 175.328 -0.461 0.000 1.082 151 H CA 1.901 57.615 56.048 -0.556 0.000 1.308 151 H CB -0.024 29.465 29.762 -0.455 0.000 1.375 151 H HN -0.124 nan 8.280 nan 0.000 0.495 152 T N 0.441 114.817 114.554 -0.296 0.000 2.684 152 T HA -0.154 4.195 4.350 -0.000 0.000 0.267 152 T C 2.173 176.669 174.700 -0.341 0.000 1.036 152 T CA 1.367 63.238 62.100 -0.382 0.000 1.148 152 T CB -0.413 68.227 68.868 -0.381 0.000 0.863 152 T HN 0.158 nan 8.240 nan 0.000 0.436 153 V N 1.521 121.237 119.914 -0.329 0.000 2.392 153 V HA -0.202 3.918 4.120 -0.000 0.000 0.249 153 V C 2.768 178.666 176.094 -0.326 0.000 1.059 153 V CA 1.760 63.903 62.300 -0.261 0.000 1.051 153 V CB -1.109 30.664 31.823 -0.083 0.000 0.658 153 V HN 0.549 nan 8.190 nan 0.000 0.455 154 A N -0.511 122.045 122.820 -0.439 0.000 1.874 154 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 154 A C 2.324 179.531 177.584 -0.627 0.000 1.189 154 A CA 1.771 53.265 52.037 -0.905 0.000 0.615 154 A CB -0.412 18.087 19.000 -0.834 0.000 0.830 154 A HN 0.482 nan 8.150 nan 0.000 0.443 155 K N -0.189 119.990 120.400 -0.368 0.000 2.032 155 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 155 K C 2.093 178.570 176.600 -0.204 0.000 1.048 155 K CA 1.804 57.952 56.287 -0.232 0.000 0.927 155 K CB -0.158 32.210 32.500 -0.221 0.000 0.712 155 K HN 0.627 nan 8.250 nan 0.000 0.441 156 E N -0.530 119.534 120.200 -0.226 0.000 2.077 156 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 156 E C 1.533 178.051 176.600 -0.137 0.000 0.989 156 E CA 1.740 58.039 56.400 -0.168 0.000 0.800 156 E CB 0.048 29.644 29.700 -0.174 0.000 0.746 156 E HN 0.273 nan 8.360 nan 0.000 0.452 157 T N -0.030 114.413 114.554 -0.185 0.000 2.833 157 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 157 T C 1.922 176.612 174.700 -0.016 0.000 1.054 157 T CA 1.182 63.226 62.100 -0.093 0.000 1.135 157 T CB -0.357 68.454 68.868 -0.096 0.000 0.869 157 T HN 0.340 nan 8.240 nan 0.000 0.466 158 c N 1.091 119.663 118.600 -0.048 0.000 2.457 158 c HA 0.015 4.585 4.570 -0.000 0.000 0.278 158 c C 3.190 177.289 174.090 0.015 0.000 1.309 158 c CA 0.453 56.807 56.329 0.042 0.000 1.735 158 c CB -1.110 41.431 42.510 0.052 0.000 1.992 158 c HN 0.519 nan 8.230 nan 0.000 0.493 159 S N 0.849 116.536 115.700 -0.023 0.000 2.356 159 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 159 S C 1.645 176.238 174.600 -0.012 0.000 1.032 159 S CA 1.382 59.569 58.200 -0.020 0.000 1.005 159 S CB -0.442 62.732 63.200 -0.044 0.000 0.867 159 S HN 0.684 nan 8.310 nan 0.000 0.449 160 E N 0.843 121.033 120.200 -0.017 0.000 2.273 160 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 160 E C 0.959 177.562 176.600 0.006 0.000 1.002 160 E CA 0.835 57.230 56.400 -0.009 0.000 0.828 160 E CB -0.090 29.603 29.700 -0.011 0.000 0.747 160 E HN 0.429 nan 8.360 nan 0.000 0.491 161 K N 0.217 120.627 120.400 0.017 0.000 2.514 161 K HA 0.182 4.502 4.320 -0.000 0.000 0.207 161 K C -0.112 176.501 176.600 0.023 0.000 1.035 161 K CA -0.114 56.187 56.287 0.024 0.000 1.113 161 K CB 0.925 33.448 32.500 0.038 0.000 0.846 161 K HN -0.166 nan 8.250 nan 0.000 0.491 162 S N 1.569 117.278 115.700 0.016 0.000 3.550 162 S HA -0.156 4.314 4.470 -0.000 0.000 0.372 162 S C 0.019 174.633 174.600 0.024 0.000 0.966 162 S CA 1.126 59.336 58.200 0.015 0.000 1.229 162 S CB -1.295 61.912 63.200 0.012 0.000 0.917 162 S HN 0.716 nan 8.310 nan 0.000 0.496 163 T N -1.157 113.416 114.554 0.032 0.000 2.838 163 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 163 T C -0.904 173.826 174.700 0.051 0.000 1.113 163 T CA -0.951 61.176 62.100 0.045 0.000 1.008 163 T CB 1.754 70.658 68.868 0.060 0.000 1.259 163 T HN 0.148 nan 8.240 nan 0.000 0.520 164 N N 0.437 119.178 118.700 0.070 0.000 2.361 164 N HA 0.386 5.126 4.740 -0.000 0.000 0.302 164 N C -1.263 174.322 175.510 0.125 0.000 1.074 164 N CA -0.667 52.432 53.050 0.082 0.000 0.850 164 N CB 1.763 40.302 38.487 0.086 0.000 1.228 164 N HN 0.708 nan 8.380 nan 0.000 0.491 165 L N 3.600 124.889 121.223 0.110 0.000 2.433 165 L HA 0.140 4.480 4.340 -0.000 0.000 0.275 165 L C 1.138 178.132 176.870 0.207 0.000 1.128 165 L CA 0.480 55.406 54.840 0.144 0.000 0.875 165 L CB 0.103 42.191 42.059 0.047 0.000 1.171 165 L HN 0.672 nan 8.230 nan 0.000 0.463 166 H N 2.461 121.624 119.070 0.156 0.000 2.418 166 H HA 0.284 4.840 4.556 -0.000 0.000 0.300 166 H C -0.280 175.152 175.328 0.172 0.000 1.041 166 H CA 0.992 57.126 56.048 0.144 0.000 1.364 166 H CB 0.528 30.364 29.762 0.123 0.000 1.439 166 H HN 0.794 nan 8.280 nan 0.000 0.540 167 D N -2.030 118.468 120.400 0.162 0.000 2.653 167 D HA 0.230 4.870 4.640 -0.000 0.000 0.258 167 D C -1.677 174.832 176.300 0.350 0.000 1.252 167 D CA -0.407 53.673 54.000 0.133 0.000 0.777 167 D CB 1.037 41.833 40.800 -0.007 0.000 1.339 167 D HN 0.111 nan 8.370 nan 0.000 0.422 168 Y N -1.195 119.126 120.300 0.034 0.000 2.750 168 Y HA 0.806 5.356 4.550 -0.000 0.000 0.335 168 Y C -0.824 175.103 175.900 0.045 0.000 1.252 168 Y CA -0.998 57.150 58.100 0.080 0.000 1.064 168 Y CB 0.974 39.468 38.460 0.057 0.000 1.321 168 Y HN 0.545 nan 8.280 nan 0.000 0.451 169 G N 1.395 110.255 108.800 0.100 0.000 2.720 169 G HA2 0.538 4.498 3.960 -0.000 0.000 0.295 169 G HA3 0.538 4.498 3.960 -0.000 0.000 0.295 169 G C -1.524 173.400 174.900 0.039 0.000 1.437 169 G CA -1.372 43.718 45.100 -0.015 0.000 0.886 169 G HN 0.517 nan 8.290 nan 0.000 0.509 170 M N 0.403 119.961 119.600 -0.071 0.000 2.226 170 M HA 0.483 4.963 4.480 -0.000 0.000 0.324 170 M C -0.087 176.178 176.300 -0.058 0.000 1.112 170 M CA -0.009 55.127 55.300 -0.274 0.000 1.176 170 M CB 0.559 32.527 32.600 -1.054 0.000 1.430 170 M HN 0.300 nan 8.290 nan 0.000 0.462 171 L N 1.122 122.253 121.223 -0.153 0.000 2.393 171 L HA 0.486 4.826 4.340 -0.000 0.000 0.260 171 L C -0.341 176.494 176.870 -0.058 0.000 1.002 171 L CA -1.149 53.684 54.840 -0.011 0.000 0.818 171 L CB 1.952 43.969 42.059 -0.069 0.000 1.369 171 L HN 0.589 nan 8.230 nan 0.000 0.412 172 L N 2.265 123.488 121.223 0.001 0.000 3.709 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.626 172 L C -2.150 174.677 176.870 -0.071 0.000 1.119 172 L CA -0.584 54.236 54.840 -0.034 0.000 0.996 172 L CB -1.270 40.772 42.059 -0.029 0.000 1.327 172 L HN 0.396 nan 8.230 nan 0.000 0.808 173 P HA 0.024 nan 4.420 nan 0.000 0.269 173 P C 0.529 177.705 177.300 -0.206 0.000 1.209 173 P CA -0.010 62.920 63.100 -0.283 0.000 0.776 173 P CB 1.090 32.529 31.700 -0.436 0.000 0.876 174 c N 0.401 118.850 118.600 -0.252 0.000 3.772 174 c HA 0.757 5.327 4.570 -0.000 0.000 0.293 174 c C 0.556 174.553 174.090 -0.156 0.000 1.659 174 c CA 0.051 56.295 56.329 -0.143 0.000 1.810 174 c CB -0.090 42.377 42.510 -0.071 0.000 3.059 174 c HN 0.736 nan 8.230 nan 0.000 0.617 175 G N 0.765 109.422 108.800 -0.239 0.000 2.322 175 G HA2 0.473 4.433 3.960 -0.000 0.000 0.295 175 G HA3 0.473 4.433 3.960 -0.000 0.000 0.295 175 G C -1.702 173.057 174.900 -0.235 0.000 1.369 175 G CA -0.792 44.196 45.100 -0.185 0.000 0.821 175 G HN 0.053 nan 8.290 nan 0.000 0.536 176 I N 1.962 122.449 120.570 -0.139 0.000 2.671 176 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 176 I C 0.945 176.984 176.117 -0.130 0.000 1.148 176 I CA 0.486 61.725 61.300 -0.102 0.000 1.386 176 I CB 0.441 38.417 38.000 -0.039 0.000 1.406 176 I HN 0.609 nan 8.210 nan 0.000 0.540 177 D N 3.776 124.068 120.400 -0.180 0.000 2.772 177 D HA -0.232 4.408 4.640 -0.000 0.000 0.233 177 D C -0.305 175.788 176.300 -0.345 0.000 1.143 177 D CA 0.849 54.787 54.000 -0.103 0.000 0.700 177 D CB -0.438 40.474 40.800 0.187 0.000 1.076 177 D HN 0.404 nan 8.370 nan 0.000 0.430 178 K N 0.061 119.933 120.400 -0.879 0.000 2.443 178 K HA 0.675 4.995 4.320 -0.000 0.000 0.252 178 K C -0.993 175.037 176.600 -0.950 0.000 0.933 178 K CA -0.446 55.514 56.287 -0.546 0.000 0.792 178 K CB 0.982 33.334 32.500 -0.247 0.000 1.185 178 K HN -0.019 nan 8.250 nan 0.000 0.425 179 F N 0.819 120.874 119.950 0.174 0.000 2.599 179 F HA 0.488 5.015 4.527 -0.000 0.000 0.311 179 F C 1.047 176.902 175.800 0.092 0.000 1.076 179 F CA -0.952 57.055 58.000 0.012 0.000 0.937 179 F CB 1.868 40.776 39.000 -0.155 0.000 1.282 179 F HN 0.306 nan 8.300 nan 0.000 0.460 180 R N 0.609 121.143 120.500 0.058 0.000 2.334 180 R HA 0.462 4.801 4.340 -0.000 0.000 0.220 180 R C 0.199 176.243 176.300 -0.427 0.000 0.917 180 R CA 0.054 56.178 56.100 0.040 0.000 1.073 180 R CB 0.283 30.607 30.300 0.041 0.000 1.056 180 R HN 0.858 nan 8.270 nan 0.000 0.506 181 G N -0.492 107.646 108.800 -1.105 0.000 2.488 181 G HA2 0.399 4.358 3.960 -0.000 0.000 0.301 181 G HA3 0.399 4.358 3.960 -0.000 0.000 0.301 181 G C -1.956 172.289 174.900 -1.091 0.000 1.339 181 G CA -0.390 43.953 45.100 -1.261 0.000 0.803 181 G HN -0.041 nan 8.290 nan 0.000 0.482 182 V N -0.226 119.421 119.914 -0.444 0.000 2.969 182 V HA 0.757 4.877 4.120 -0.000 0.000 0.304 182 V C -1.515 174.683 176.094 0.174 0.000 1.192 182 V CA -0.630 61.635 62.300 -0.060 0.000 0.962 182 V CB 2.035 33.962 31.823 0.173 0.000 1.045 182 V HN 1.168 nan 8.190 nan 0.000 0.428 183 E N 5.611 125.922 120.200 0.185 0.000 2.199 183 E HA 0.795 5.145 4.350 -0.000 0.000 0.269 183 E C -1.328 175.377 176.600 0.175 0.000 0.899 183 E CA -0.599 55.830 56.400 0.047 0.000 0.772 183 E CB 2.225 31.957 29.700 0.055 0.000 1.155 183 E HN 0.665 nan 8.360 nan 0.000 0.408 184 F N -0.451 119.387 119.950 -0.187 0.000 2.715 184 F HA 0.718 5.245 4.527 -0.000 0.000 0.318 184 F C -1.712 174.044 175.800 -0.073 0.000 1.141 184 F CA -1.417 56.564 58.000 -0.031 0.000 0.950 184 F CB 1.002 40.019 39.000 0.029 0.000 1.374 184 F HN 0.206 nan 8.300 nan 0.000 0.477 185 V N 1.266 121.336 119.914 0.261 0.000 2.483 185 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 185 V C -0.715 175.555 176.094 0.293 0.000 1.027 185 V CA -0.709 61.720 62.300 0.215 0.000 0.855 185 V CB 1.290 33.286 31.823 0.288 0.000 0.995 185 V HN 1.059 nan 8.190 nan 0.000 0.424 186 c N 4.082 122.816 118.600 0.222 0.000 2.358 186 c HA 0.795 5.365 4.570 -0.000 0.000 0.342 186 c C 0.458 174.628 174.090 0.133 0.000 1.234 186 c CA -0.461 55.991 56.329 0.206 0.000 1.969 186 c CB 0.506 43.131 42.510 0.191 0.000 2.346 186 c HN 0.975 nan 8.230 nan 0.000 0.525 187 c N 2.148 120.816 118.600 0.112 0.000 3.154 187 c HA 0.593 5.163 4.570 -0.000 0.000 0.312 187 c C -2.667 171.450 174.090 0.045 0.000 1.349 187 c CA -0.945 55.415 56.329 0.052 0.000 1.518 187 c CB 1.768 44.279 42.510 0.001 0.000 1.934 187 c HN 0.613 nan 8.230 nan 0.000 0.462 188 P HA 0.157 nan 4.420 nan 0.000 0.268 188 P C 0.613 177.930 177.300 0.028 0.000 1.204 188 P CA 0.326 63.440 63.100 0.022 0.000 0.768 188 P CB 0.369 32.076 31.700 0.011 0.000 0.842 189 L N 3.722 124.963 121.223 0.029 0.000 1.971 189 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 189 L C 1.422 178.309 176.870 0.029 0.000 1.072 189 L CA 1.792 56.651 54.840 0.032 0.000 0.758 189 L CB -0.998 41.076 42.059 0.025 0.000 0.889 189 L HN 0.527 nan 8.230 nan 0.000 0.433 190 A N -0.199 122.635 122.820 0.022 0.000 2.791 190 A HA -0.180 4.140 4.320 -0.000 0.000 0.292 190 A C 0.066 177.663 177.584 0.022 0.000 1.487 190 A CA 0.456 52.505 52.037 0.020 0.000 0.760 190 A CB -2.109 16.903 19.000 0.021 0.000 1.031 190 A HN 0.225 nan 8.150 nan 0.000 0.503 191 I N -0.133 120.449 120.570 0.020 0.000 2.474 191 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 191 I C 0.359 176.484 176.117 0.014 0.000 1.005 191 I CA -0.645 60.666 61.300 0.019 0.000 1.113 191 I CB 1.830 39.842 38.000 0.020 0.000 1.289 191 I HN 0.487 nan 8.210 nan 0.000 0.436 192 E N 4.417 124.625 120.200 0.013 0.000 2.003 192 E HA 0.434 4.784 4.350 -0.000 0.000 0.279 192 E C 0.286 176.891 176.600 0.008 0.000 1.132 192 E CA -0.126 56.281 56.400 0.010 0.000 0.888 192 E CB 0.640 30.346 29.700 0.010 0.000 1.056 192 E HN 0.745 nan 8.360 nan 0.000 0.399 193 G N 4.005 112.809 108.800 0.007 0.000 2.509 193 G HA2 0.622 4.582 3.960 -0.000 0.000 0.269 193 G HA3 0.622 4.582 3.960 -0.000 0.000 0.269 193 G C -0.493 174.410 174.900 0.004 0.000 1.416 193 G CA -0.439 44.664 45.100 0.005 0.000 1.052 193 G HN 0.683 nan 8.290 nan 0.000 0.542 194 R N -2.235 118.267 120.500 0.003 0.000 2.780 194 R HA 0.498 4.838 4.340 -0.000 0.000 0.280 194 R C -1.595 174.706 176.300 0.001 0.000 1.016 194 R CA -0.952 55.149 56.100 0.002 0.000 0.854 194 R CB 0.805 31.106 30.300 0.002 0.000 1.293 194 R HN 0.501 nan 8.270 nan 0.000 0.483 195 K N -0.104 120.296 120.400 0.000 0.000 2.399 195 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 195 K C -1.495 175.105 176.600 -0.001 0.000 1.049 195 K CA -1.061 55.226 56.287 -0.000 0.000 0.890 195 K CB 1.894 34.394 32.500 -0.000 0.000 1.430 195 K HN 0.364 nan 8.250 nan 0.000 0.459 196 L N 0.827 122.050 121.223 -0.001 0.000 2.356 196 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 196 L C -1.291 175.578 176.870 -0.002 0.000 0.996 196 L CA -0.151 54.688 54.840 -0.001 0.000 0.822 196 L CB 1.618 43.676 42.059 -0.001 0.000 1.256 196 L HN 0.726 nan 8.230 nan 0.000 0.413 197 A N 4.823 127.641 122.820 -0.002 0.000 2.366 197 A HA 0.839 5.159 4.320 -0.000 0.000 0.322 197 A C -0.215 177.366 177.584 -0.004 0.000 1.397 197 A CA 0.191 52.226 52.037 -0.004 0.000 0.984 197 A CB -0.160 18.837 19.000 -0.004 0.000 1.149 197 A HN 0.984 nan 8.150 nan 0.000 0.540 198 A N 1.864 124.681 122.820 -0.004 0.000 2.454 198 A HA 0.828 5.148 4.320 -0.000 0.000 0.302 198 A C 0.099 177.679 177.584 -0.006 0.000 1.079 198 A CA -0.104 51.930 52.037 -0.004 0.000 0.731 198 A CB 1.218 20.217 19.000 -0.002 0.000 1.299 198 A HN 1.969 nan 8.150 nan 0.000 0.413 199 A N 1.614 124.431 122.820 -0.006 0.000 2.350 199 A HA 0.612 4.932 4.320 -0.000 0.000 0.293 199 A C 0.038 177.618 177.584 -0.006 0.000 1.231 199 A CA -0.001 52.031 52.037 -0.009 0.000 0.883 199 A CB -0.487 18.509 19.000 -0.008 0.000 1.133 199 A HN 0.812 nan 8.150 nan 0.000 0.533 200 L N 1.241 122.458 121.223 -0.010 0.000 2.867 200 L HA 0.646 4.986 4.340 -0.000 0.000 0.235 200 L C 0.563 177.429 176.870 -0.006 0.000 2.007 200 L CA -0.663 54.177 54.840 -0.001 0.000 2.313 200 L CB 0.661 42.722 42.059 0.003 0.000 2.475 200 L HN 0.753 nan 8.230 nan 0.000 0.585 201 E N -1.874 118.332 120.200 0.010 0.000 2.415 201 E HA 0.302 4.652 4.350 -0.000 0.000 0.255 201 E C -1.281 175.325 176.600 0.010 0.000 0.936 201 E CA -0.908 55.501 56.400 0.015 0.000 0.876 201 E CB 0.975 30.779 29.700 0.175 0.000 1.696 201 E HN 0.342 nan 8.360 nan 0.000 0.435 202 H N 0.000 119.069 119.070 -0.001 0.000 2.539 202 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 202 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 202 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496