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 2apj_1_D DATA FIRST_RESID 20 DATA SEQUENCE PPNQIFILSG QXNMAGRGGV FKDHHNNRWV WDKILPPECA PNSSILRLSA DATA SEQUENCE DLRWEEAHEP LHVDIDTGKV CGVGPGMAFA NAVKNRLXXX SAVIGLVPCA DATA SEQUENCE SGGTAIKEWE RGSHLYERMV KRTEESRKCG GEIKAVLWYQ GESDVLDIHD DATA SEQUENCE AESYGNNMDR LIKNLRHDLN LPSLPIIQVA IASGGGYIDK VREAQLGLKL DATA SEQUENCE SNVVCVDAKG LPLKSDNLHL TTEAQVQLGL SLAQAYLSNF C 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.062 177.300 -0.396 0.000 1.155 20 P CA 0.000 62.905 63.100 -0.325 0.000 0.800 20 P CB 0.000 31.568 31.700 -0.221 0.000 0.726 21 P HA 0.181 nan 4.420 nan 0.000 0.271 21 P C 0.223 177.335 177.300 -0.314 0.000 1.218 21 P CA -0.069 62.725 63.100 -0.510 0.000 0.780 21 P CB 0.533 31.764 31.700 -0.782 0.000 0.901 22 N N -0.261 118.321 118.700 -0.196 0.000 2.294 22 N HA -0.016 4.721 4.740 -0.006 0.000 0.186 22 N C -0.070 175.368 175.510 -0.120 0.000 1.107 22 N CA 0.339 53.310 53.050 -0.132 0.000 0.884 22 N CB 0.108 38.543 38.487 -0.086 0.000 1.030 22 N HN 0.347 nan 8.380 nan 0.000 0.482 23 Q N 0.669 120.396 119.800 -0.122 0.000 2.303 23 Q HA 0.429 4.766 4.340 -0.006 0.000 0.267 23 Q C -1.047 174.819 176.000 -0.223 0.000 1.011 23 Q CA -0.245 55.465 55.803 -0.156 0.000 0.740 23 Q CB 2.362 31.091 28.738 -0.015 0.000 1.250 23 Q HN 0.227 nan 8.270 nan 0.000 0.458 24 I N 2.374 122.712 120.570 -0.387 0.000 2.441 24 I HA 0.483 4.649 4.170 -0.006 0.000 0.295 24 I C -0.876 174.933 176.117 -0.514 0.000 0.994 24 I CA -0.756 60.400 61.300 -0.240 0.000 1.144 24 I CB 1.111 39.066 38.000 -0.074 0.000 1.314 24 I HN 0.397 nan 8.210 nan 0.000 0.445 25 F N 5.961 125.922 119.950 0.019 0.000 2.507 25 F HA 0.492 5.015 4.527 -0.006 0.000 0.325 25 F C -0.159 175.628 175.800 -0.022 0.000 1.116 25 F CA -0.841 57.138 58.000 -0.036 0.000 0.930 25 F CB 1.498 40.469 39.000 -0.049 0.000 1.146 25 F HN 0.067 nan 8.300 nan 0.000 0.447 26 I N 4.747 125.371 120.570 0.091 0.000 2.365 26 I HA 0.311 4.477 4.170 -0.006 0.000 0.291 26 I C -0.330 175.824 176.117 0.063 0.000 1.004 26 I CA -0.685 60.654 61.300 0.065 0.000 1.311 26 I CB 1.061 39.079 38.000 0.029 0.000 1.401 26 I HN 0.466 nan 8.210 nan 0.000 0.491 27 L N 5.431 126.697 121.223 0.071 0.000 2.298 27 L HA 0.550 4.887 4.340 -0.006 0.000 0.284 27 L C 0.200 177.144 176.870 0.124 0.000 1.013 27 L CA -0.067 54.819 54.840 0.076 0.000 0.824 27 L CB 1.564 43.688 42.059 0.108 0.000 1.221 27 L HN 0.641 nan 8.230 nan 0.000 0.418 28 S N 1.251 116.989 115.700 0.063 0.000 2.671 28 S HA 0.978 5.445 4.470 -0.006 0.000 0.277 28 S C -0.260 174.065 174.600 -0.459 0.000 1.165 28 S CA 0.304 58.487 58.200 -0.027 0.000 0.822 28 S CB 2.097 65.366 63.200 0.115 0.000 1.150 28 S HN 1.013 nan 8.310 nan 0.000 0.479 29 G N 1.295 109.543 108.800 -0.920 0.000 2.255 29 G HA2 0.111 4.067 3.960 -0.006 0.000 0.216 29 G HA3 0.111 4.067 3.960 -0.006 0.000 0.216 29 G C -1.216 173.295 174.900 -0.649 0.000 1.307 29 G CA 0.091 44.292 45.100 -1.499 0.000 1.162 29 G HN 1.022 nan 8.290 nan 0.000 0.494 33 M N 1.606 120.893 119.600 -0.522 0.000 2.412 33 M HA 0.380 4.857 4.480 -0.006 0.000 0.263 33 M C 1.938 177.964 176.300 -0.456 0.000 1.122 33 M CA 1.594 56.697 55.300 -0.328 0.000 1.179 33 M CB -0.415 31.997 32.600 -0.314 0.000 1.335 33 M HN 0.079 nan 8.290 nan 0.000 0.465 34 A N 0.154 122.586 122.820 -0.648 0.000 1.940 34 A HA 0.348 4.665 4.320 -0.006 0.000 0.219 34 A C 1.332 178.632 177.584 -0.474 0.000 1.176 34 A CA 1.232 52.715 52.037 -0.924 0.000 0.631 34 A CB -1.454 17.187 19.000 -0.599 0.000 0.814 34 A HN 1.090 nan 8.150 nan 0.000 0.446 35 G N -2.140 106.444 108.800 -0.359 0.000 3.367 35 G HA2 0.075 4.032 3.960 -0.006 0.000 0.686 35 G HA3 0.075 4.032 3.960 -0.006 0.000 0.686 35 G C -0.203 174.514 174.900 -0.305 0.000 1.146 35 G CA -0.223 44.715 45.100 -0.270 0.000 0.913 35 G HN 0.310 nan 8.290 nan 0.000 0.554 36 R N 1.093 121.430 120.500 -0.272 0.000 2.549 36 R HA 0.241 4.578 4.340 -0.006 0.000 0.361 36 R C 1.292 177.474 176.300 -0.197 0.000 0.969 36 R CA 0.153 56.064 56.100 -0.314 0.000 1.158 36 R CB 1.086 31.075 30.300 -0.518 0.000 1.456 36 R HN 1.077 nan 8.270 nan 0.000 0.540 37 G N 0.054 108.787 108.800 -0.112 0.000 2.313 37 G HA2 0.327 4.283 3.960 -0.006 0.000 0.250 37 G HA3 0.327 4.283 3.960 -0.006 0.000 0.250 37 G C 0.965 175.930 174.900 0.108 0.000 1.281 37 G CA 0.707 45.804 45.100 -0.004 0.000 0.917 37 G HN 0.314 nan 8.290 nan 0.000 0.501 38 G N 0.492 109.290 108.800 -0.003 0.000 2.162 38 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.260 38 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.260 38 G C 0.332 175.187 174.900 -0.076 0.000 0.976 38 G CA 0.296 45.420 45.100 0.040 0.000 0.655 38 G HN 1.262 nan 8.290 nan 0.000 0.533 39 V N 0.995 120.785 119.914 -0.206 0.000 2.432 39 V HA 0.663 4.779 4.120 -0.006 0.000 0.271 39 V C 0.049 176.039 176.094 -0.175 0.000 1.046 39 V CA -0.099 62.183 62.300 -0.031 0.000 0.945 39 V CB 0.542 32.350 31.823 -0.024 0.000 0.992 39 V HN 0.217 nan 8.190 nan 0.000 0.471 40 F N 3.094 123.283 119.950 0.398 0.000 2.551 40 F HA 0.510 5.034 4.527 -0.005 0.000 0.316 40 F C 0.212 176.083 175.800 0.117 0.000 1.089 40 F CA -1.071 57.114 58.000 0.309 0.000 0.915 40 F CB 1.925 41.020 39.000 0.159 0.000 1.186 40 F HN 0.269 nan 8.300 nan 0.000 0.456 41 K N 1.998 122.286 120.400 -0.187 0.000 2.297 41 K HA 0.096 4.413 4.320 -0.006 0.000 0.286 41 K C -0.763 175.726 176.600 -0.185 0.000 1.053 41 K CA -0.442 55.408 56.287 -0.728 0.000 0.940 41 K CB 0.493 32.105 32.500 -1.479 0.000 1.019 41 K HN 0.560 nan 8.250 nan 0.000 0.475 42 D N 3.259 123.580 120.400 -0.132 0.000 2.325 42 D HA 0.002 4.638 4.640 -0.006 0.000 0.251 42 D C 0.457 176.734 176.300 -0.038 0.000 1.196 42 D CA 0.125 54.139 54.000 0.024 0.000 0.866 42 D CB 0.612 41.451 40.800 0.065 0.000 1.101 42 D HN 0.662 nan 8.370 nan 0.000 0.476 43 H N 2.726 121.693 119.070 -0.171 0.000 2.551 43 H HA -0.033 4.519 4.556 -0.006 0.000 0.266 43 H C 0.644 175.822 175.328 -0.250 0.000 0.977 43 H CA 0.456 56.362 56.048 -0.237 0.000 1.163 43 H CB 0.602 30.203 29.762 -0.268 0.000 1.381 43 H HN 0.599 nan 8.280 nan 0.000 0.581 44 H N 0.311 119.400 119.070 0.032 0.000 2.470 44 H HA -0.062 4.490 4.556 -0.006 0.000 0.289 44 H C 1.464 176.779 175.328 -0.021 0.000 1.033 44 H CA 1.422 57.472 56.048 0.004 0.000 1.331 44 H CB 0.359 30.122 29.762 0.001 0.000 1.414 44 H HN 0.483 nan 8.280 nan 0.000 0.545 45 N N -1.837 116.899 118.700 0.059 0.000 2.113 45 N HA 0.017 4.753 4.740 -0.006 0.000 0.223 45 N C 0.061 175.543 175.510 -0.047 0.000 1.310 45 N CA 0.400 53.457 53.050 0.012 0.000 0.896 45 N CB 0.229 38.734 38.487 0.030 0.000 1.097 45 N HN 0.086 nan 8.380 nan 0.000 0.507 46 N N -0.287 118.340 118.700 -0.123 0.000 2.878 46 N HA -0.189 4.547 4.740 -0.006 0.000 0.247 46 N C -1.291 174.093 175.510 -0.210 0.000 1.021 46 N CA 0.587 53.510 53.050 -0.212 0.000 0.873 46 N CB -0.885 37.515 38.487 -0.145 0.000 1.128 46 N HN 0.429 nan 8.380 nan 0.000 0.571 47 R N -0.412 120.006 120.500 -0.137 0.000 2.349 47 R HA 0.300 4.637 4.340 -0.006 0.000 0.299 47 R C -0.448 175.795 176.300 -0.095 0.000 1.027 47 R CA -0.399 55.670 56.100 -0.051 0.000 0.958 47 R CB 0.491 30.809 30.300 0.030 0.000 1.047 47 R HN 0.138 nan 8.270 nan 0.000 0.468 48 W N 2.288 123.611 121.300 0.039 0.000 2.272 48 W HA 0.369 5.026 4.660 -0.005 0.000 0.318 48 W C -0.388 176.179 176.519 0.079 0.000 1.255 48 W CA -0.251 57.127 57.345 0.054 0.000 1.200 48 W CB 1.054 30.522 29.460 0.013 0.000 1.170 48 W HN 0.119 nan 8.180 nan 0.000 0.549 49 V N 2.984 123.114 119.914 0.360 0.000 2.733 49 V HA 0.188 4.305 4.120 -0.006 0.000 0.306 49 V C -1.097 175.204 176.094 0.344 0.000 1.084 49 V CA -1.199 61.273 62.300 0.288 0.000 0.905 49 V CB 1.357 33.304 31.823 0.206 0.000 1.010 49 V HN 0.505 nan 8.190 nan 0.000 0.424 50 W N 5.191 126.561 121.300 0.117 0.000 2.253 50 W HA 0.323 4.980 4.660 -0.005 0.000 0.322 50 W C 1.226 177.825 176.519 0.133 0.000 1.342 50 W CA -0.450 56.950 57.345 0.091 0.000 1.218 50 W CB 0.910 30.399 29.460 0.047 0.000 1.205 50 W HN 0.890 nan 8.180 nan 0.000 0.551 51 D N 3.460 123.731 120.400 -0.215 0.000 2.371 51 D HA -0.201 4.436 4.640 -0.006 0.000 0.221 51 D C 0.698 176.594 176.300 -0.674 0.000 0.986 51 D CA 0.883 54.727 54.000 -0.260 0.000 0.899 51 D CB -0.176 40.673 40.800 0.083 0.000 0.902 51 D HN 0.671 nan 8.370 nan 0.000 0.530 52 K N -1.093 118.291 120.400 -1.693 0.000 3.472 52 K HA -0.173 4.143 4.320 -0.006 0.000 0.315 52 K C -0.271 175.775 176.600 -0.923 0.000 1.320 52 K CA 0.575 55.803 56.287 -1.765 0.000 0.962 52 K CB -1.737 30.306 32.500 -0.761 0.000 1.251 52 K HN 0.376 nan 8.250 nan 0.000 0.443 53 I N 1.980 122.199 120.570 -0.585 0.000 2.436 53 I HA 0.052 4.218 4.170 -0.006 0.000 0.289 53 I C 0.108 176.265 176.117 0.066 0.000 1.083 53 I CA -0.386 60.825 61.300 -0.150 0.000 1.372 53 I CB 0.393 38.374 38.000 -0.031 0.000 1.408 53 I HN 0.005 nan 8.210 nan 0.000 0.516 54 L N 10.289 131.569 121.223 0.096 0.000 2.318 54 L HA 0.560 4.896 4.340 -0.006 0.000 0.277 54 L C -2.320 174.632 176.870 0.135 0.000 1.008 54 L CA -1.520 53.442 54.840 0.203 0.000 0.846 54 L CB 0.890 43.084 42.059 0.226 0.000 1.220 54 L HN 0.303 nan 8.230 nan 0.000 0.423 55 P HA 0.206 nan 4.420 nan 0.000 0.269 55 P C -2.110 175.240 177.300 0.084 0.000 1.209 55 P CA -0.980 62.178 63.100 0.096 0.000 0.776 55 P CB 0.137 31.895 31.700 0.097 0.000 0.876 56 P HA -0.138 nan 4.420 nan 0.000 0.222 56 P C 0.754 178.082 177.300 0.047 0.000 1.147 56 P CA 1.253 64.385 63.100 0.052 0.000 0.790 56 P CB 0.172 31.895 31.700 0.039 0.000 0.780 57 E N -0.923 119.305 120.200 0.047 0.000 2.333 57 E HA -0.106 4.241 4.350 -0.006 0.000 0.198 57 E C 1.314 177.939 176.600 0.042 0.000 1.007 57 E CA 0.882 57.305 56.400 0.038 0.000 0.845 57 E CB -0.890 28.834 29.700 0.038 0.000 0.766 57 E HN 0.282 nan 8.360 nan 0.000 0.507 58 C N 0.468 119.806 119.300 0.063 0.000 2.974 58 C HA 0.536 4.993 4.460 -0.006 0.000 0.282 58 C C 1.046 176.079 174.990 0.072 0.000 1.292 58 C CA -0.843 58.219 59.018 0.073 0.000 1.710 58 C CB -1.228 26.576 27.740 0.107 0.000 2.036 58 C HN 0.349 nan 8.230 nan 0.000 0.629 59 A N 3.327 126.183 122.820 0.060 0.000 2.498 59 A HA 0.452 4.768 4.320 -0.006 0.000 0.239 59 A C -1.805 175.799 177.584 0.033 0.000 1.068 59 A CA -0.286 51.788 52.037 0.062 0.000 0.766 59 A CB -0.103 18.927 19.000 0.050 0.000 1.003 59 A HN 0.359 nan 8.150 nan 0.000 0.497 60 P HA 0.179 nan 4.420 nan 0.000 0.274 60 P C -0.848 176.430 177.300 -0.035 0.000 1.256 60 P CA -0.469 62.596 63.100 -0.059 0.000 0.795 60 P CB 0.796 32.423 31.700 -0.122 0.000 1.038 61 N N -0.671 117.990 118.700 -0.065 0.000 2.367 61 N HA 0.045 4.782 4.740 -0.006 0.000 0.278 61 N C 0.810 176.298 175.510 -0.038 0.000 1.117 61 N CA -0.273 52.757 53.050 -0.033 0.000 0.867 61 N CB 1.723 40.192 38.487 -0.030 0.000 1.649 61 N HN 0.298 nan 8.380 nan 0.000 0.479 62 S N 0.791 116.481 115.700 -0.016 0.000 2.474 62 S HA -0.045 4.422 4.470 -0.006 0.000 0.235 62 S C 0.990 175.578 174.600 -0.020 0.000 0.997 62 S CA 0.809 59.003 58.200 -0.010 0.000 0.949 62 S CB -0.038 63.164 63.200 0.004 0.000 0.766 62 S HN 0.418 nan 8.310 nan 0.000 0.517 63 S N 0.819 116.503 115.700 -0.027 0.000 2.572 63 S HA 0.453 4.919 4.470 -0.006 0.000 0.228 63 S C 0.069 174.646 174.600 -0.039 0.000 0.963 63 S CA -0.410 57.768 58.200 -0.037 0.000 0.939 63 S CB -0.194 62.987 63.200 -0.031 0.000 0.804 63 S HN 0.494 nan 8.310 nan 0.000 0.480 64 I N 2.451 123.000 120.570 -0.035 0.000 2.411 64 I HA 0.387 4.553 4.170 -0.006 0.000 0.284 64 I C -0.725 175.387 176.117 -0.008 0.000 1.012 64 I CA -0.369 60.918 61.300 -0.022 0.000 1.119 64 I CB 1.319 39.303 38.000 -0.027 0.000 1.261 64 I HN -0.034 nan 8.210 nan 0.000 0.448 65 L N 5.814 127.055 121.223 0.029 0.000 2.313 65 L HA 0.675 5.011 4.340 -0.006 0.000 0.268 65 L C -0.141 176.888 176.870 0.266 0.000 1.010 65 L CA -0.897 54.019 54.840 0.127 0.000 0.814 65 L CB 2.057 44.175 42.059 0.098 0.000 1.304 65 L HN 0.536 nan 8.230 nan 0.000 0.441 66 R N 1.149 121.842 120.500 0.322 0.000 2.621 66 R HA 0.505 4.842 4.340 -0.006 0.000 0.292 66 R C -1.569 174.821 176.300 0.150 0.000 0.969 66 R CA -0.877 55.362 56.100 0.233 0.000 0.887 66 R CB 1.996 32.343 30.300 0.079 0.000 1.180 66 R HN 0.458 nan 8.270 nan 0.000 0.450 67 L N 3.945 125.069 121.223 -0.165 0.000 2.278 67 L HA 0.264 4.601 4.340 -0.006 0.000 0.287 67 L C -0.093 176.575 176.870 -0.336 0.000 1.072 67 L CA 0.336 54.788 54.840 -0.647 0.000 0.819 67 L CB 1.204 42.676 42.059 -0.979 0.000 1.176 67 L HN 0.774 nan 8.230 nan 0.000 0.435 68 S N 3.808 119.344 115.700 -0.273 0.000 2.624 68 S HA 0.473 4.939 4.470 -0.006 0.000 0.263 68 S C 1.428 175.927 174.600 -0.168 0.000 1.287 68 S CA -0.154 57.947 58.200 -0.164 0.000 0.990 68 S CB 1.087 64.225 63.200 -0.103 0.000 0.950 68 S HN 0.859 nan 8.310 nan 0.000 0.561 69 A N 0.620 123.371 122.820 -0.115 0.000 1.948 69 A HA -0.103 4.214 4.320 -0.006 0.000 0.220 69 A C 1.521 179.049 177.584 -0.093 0.000 1.177 69 A CA 1.740 53.721 52.037 -0.094 0.000 0.636 69 A CB -0.948 18.018 19.000 -0.058 0.000 0.815 69 A HN 0.862 nan 8.150 nan 0.000 0.449 70 D N -0.697 119.649 120.400 -0.089 0.000 2.324 70 D HA 0.224 4.861 4.640 -0.006 0.000 0.235 70 D C 0.369 176.603 176.300 -0.110 0.000 1.095 70 D CA 0.214 54.166 54.000 -0.079 0.000 0.871 70 D CB -0.088 40.679 40.800 -0.055 0.000 0.906 70 D HN 0.457 nan 8.370 nan 0.000 0.522 71 L N -0.615 120.507 121.223 -0.169 0.000 3.898 71 L HA -0.293 4.043 4.340 -0.006 0.000 0.407 71 L C 0.001 176.705 176.870 -0.277 0.000 1.207 71 L CA 0.640 55.334 54.840 -0.244 0.000 0.931 71 L CB -1.528 40.427 42.059 -0.173 0.000 2.014 71 L HN 0.037 nan 8.230 nan 0.000 0.858 72 R N -1.052 119.304 120.500 -0.240 0.000 2.532 72 R HA 0.447 4.784 4.340 -0.006 0.000 0.295 72 R C -0.706 175.460 176.300 -0.223 0.000 0.968 72 R CA -0.626 55.370 56.100 -0.175 0.000 0.916 72 R CB 0.875 31.145 30.300 -0.051 0.000 1.124 72 R HN 0.066 nan 8.270 nan 0.000 0.463 73 W N 2.838 124.137 121.300 -0.001 0.000 2.304 73 W HA 0.153 4.810 4.660 -0.006 0.000 0.313 73 W C 0.539 177.062 176.519 0.007 0.000 1.323 73 W CA 0.022 57.367 57.345 -0.000 0.000 1.223 73 W CB 0.653 30.113 29.460 -0.001 0.000 1.237 73 W HN 0.536 nan 8.180 nan 0.000 0.535 74 E N 0.967 121.325 120.200 0.264 0.000 2.393 74 E HA 0.316 4.662 4.350 -0.006 0.000 0.273 74 E C -1.097 175.593 176.600 0.151 0.000 0.918 74 E CA -1.207 55.295 56.400 0.170 0.000 0.773 74 E CB 1.383 31.156 29.700 0.120 0.000 1.275 74 E HN 0.409 nan 8.360 nan 0.000 0.451 75 E N 0.682 120.946 120.200 0.107 0.000 2.529 75 E HA 0.140 4.486 4.350 -0.006 0.000 0.259 75 E C -0.707 175.854 176.600 -0.064 0.000 0.966 75 E CA 0.014 56.423 56.400 0.016 0.000 0.937 75 E CB 0.543 30.252 29.700 0.016 0.000 0.923 75 E HN 0.534 nan 8.360 nan 0.000 0.468 76 A N 5.675 128.408 122.820 -0.144 0.000 2.388 76 A HA 0.275 4.592 4.320 -0.006 0.000 0.257 76 A C -0.822 176.517 177.584 -0.408 0.000 1.095 76 A CA -0.186 51.770 52.037 -0.136 0.000 0.791 76 A CB 0.454 19.430 19.000 -0.040 0.000 1.029 76 A HN 0.712 nan 8.150 nan 0.000 0.489 77 H N 1.235 120.330 119.070 0.042 0.000 2.865 77 H HA 0.217 4.769 4.556 -0.006 0.000 0.362 77 H C -0.778 174.554 175.328 0.008 0.000 1.114 77 H CA -0.712 55.365 56.048 0.047 0.000 1.208 77 H CB 1.416 31.217 29.762 0.064 0.000 1.727 77 H HN 0.720 nan 8.280 nan 0.000 0.534 78 E N 2.651 122.919 120.200 0.113 0.000 2.398 78 E HA 0.143 4.490 4.350 -0.006 0.000 0.263 78 E C -2.178 174.317 176.600 -0.175 0.000 1.046 78 E CA -1.587 54.775 56.400 -0.064 0.000 0.908 78 E CB 0.420 30.070 29.700 -0.083 0.000 0.963 78 E HN 0.310 nan 8.360 nan 0.000 0.431 79 P HA 0.155 nan 4.420 nan 0.000 0.282 79 P C 0.507 177.724 177.300 -0.137 0.000 1.262 79 P CA -0.110 62.759 63.100 -0.385 0.000 0.773 79 P CB 0.527 31.916 31.700 -0.519 0.000 0.879 80 L N 1.959 123.146 121.223 -0.059 0.000 2.465 80 L HA -0.089 4.248 4.340 -0.006 0.000 0.224 80 L C 0.855 177.662 176.870 -0.104 0.000 1.145 80 L CA 1.252 56.068 54.840 -0.040 0.000 0.834 80 L CB -0.636 41.413 42.059 -0.015 0.000 0.944 80 L HN 0.560 nan 8.230 nan 0.000 0.451 81 H N -2.381 116.627 119.070 -0.103 0.000 2.528 81 H HA 0.125 4.677 4.556 -0.006 0.000 0.282 81 H C 1.673 176.952 175.328 -0.081 0.000 1.097 81 H CA -0.181 55.817 56.048 -0.083 0.000 1.121 81 H CB 0.474 30.180 29.762 -0.094 0.000 1.590 81 H HN -0.100 nan 8.280 nan 0.000 0.553 82 V N 1.075 120.988 119.914 -0.002 0.000 2.324 82 V HA -0.267 3.850 4.120 -0.006 0.000 0.250 82 V C 1.826 177.917 176.094 -0.005 0.000 1.060 82 V CA 2.319 64.610 62.300 -0.014 0.000 1.042 82 V CB -0.195 31.616 31.823 -0.020 0.000 0.650 82 V HN 0.669 nan 8.190 nan 0.000 0.450 83 D N -1.556 118.834 120.400 -0.015 0.000 2.328 83 D HA 0.010 4.647 4.640 -0.006 0.000 0.221 83 D C 1.399 177.690 176.300 -0.015 0.000 1.072 83 D CA 0.335 54.325 54.000 -0.017 0.000 0.850 83 D CB 0.177 40.961 40.800 -0.027 0.000 0.922 83 D HN 0.372 nan 8.370 nan 0.000 0.516 84 I N 0.091 120.661 120.570 0.001 0.000 3.345 84 I HA 0.059 4.225 4.170 -0.006 0.000 0.258 84 I C 0.458 176.618 176.117 0.072 0.000 1.134 84 I CA 0.214 61.530 61.300 0.027 0.000 1.457 84 I CB -0.762 37.236 38.000 -0.002 0.000 1.425 84 I HN -0.087 nan 8.210 nan 0.000 0.461 85 D N 3.327 123.784 120.400 0.095 0.000 2.688 85 D HA 0.052 4.689 4.640 -0.006 0.000 0.228 85 D C 0.174 176.477 176.300 0.005 0.000 1.116 85 D CA 0.045 54.072 54.000 0.045 0.000 1.023 85 D CB -0.117 40.682 40.800 -0.000 0.000 1.100 85 D HN 0.255 nan 8.370 nan 0.000 0.487 86 T N -2.029 112.532 114.554 0.011 0.000 2.898 86 T HA 0.461 4.808 4.350 -0.006 0.000 0.301 86 T C 1.433 176.126 174.700 -0.012 0.000 1.049 86 T CA -0.098 62.002 62.100 -0.000 0.000 1.095 86 T CB 1.572 70.443 68.868 0.004 0.000 0.976 86 T HN 0.372 nan 8.240 nan 0.000 0.539 87 G N 1.144 109.937 108.800 -0.012 0.000 2.184 87 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.264 87 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.264 87 G C -0.006 174.876 174.900 -0.030 0.000 0.975 87 G CA 0.158 45.250 45.100 -0.014 0.000 0.642 87 G HN 0.831 nan 8.290 nan 0.000 0.536 88 K N 0.177 120.547 120.400 -0.050 0.000 2.378 88 K HA 0.604 4.920 4.320 -0.006 0.000 0.252 88 K C -0.065 176.477 176.600 -0.095 0.000 0.931 88 K CA -0.831 55.397 56.287 -0.099 0.000 0.794 88 K CB 2.606 35.022 32.500 -0.140 0.000 1.181 88 K HN 0.101 nan 8.250 nan 0.000 0.425 89 V N 2.706 122.554 119.914 -0.109 0.000 2.439 89 V HA 0.070 4.187 4.120 -0.006 0.000 0.271 89 V C 0.333 176.341 176.094 -0.142 0.000 1.040 89 V CA -0.496 61.768 62.300 -0.060 0.000 1.002 89 V CB 0.347 32.198 31.823 0.046 0.000 1.000 89 V HN 0.727 nan 8.190 nan 0.000 0.477 90 C N 4.624 123.843 119.300 -0.134 0.000 2.370 90 C HA 0.890 5.347 4.460 -0.006 0.000 0.354 90 C C 1.135 175.914 174.990 -0.352 0.000 1.218 90 C CA 0.120 59.001 59.018 -0.228 0.000 2.154 90 C CB 0.718 28.346 27.740 -0.188 0.000 2.391 90 C HN 1.092 nan 8.230 nan 0.000 0.540 91 G N 0.759 109.276 108.800 -0.471 0.000 3.247 91 G HA2 0.566 4.523 3.960 -0.006 0.000 0.199 91 G HA3 0.566 4.523 3.960 -0.006 0.000 0.199 91 G C -0.887 173.608 174.900 -0.675 0.000 1.172 91 G CA -0.248 44.335 45.100 -0.862 0.000 0.844 91 G HN 0.588 nan 8.290 nan 0.000 0.619 92 V N 1.200 120.860 119.914 -0.423 0.000 2.572 92 V HA 0.517 4.634 4.120 -0.006 0.000 0.291 92 V C 1.143 177.165 176.094 -0.120 0.000 1.039 92 V CA 0.739 62.933 62.300 -0.177 0.000 1.055 92 V CB 0.506 32.370 31.823 0.068 0.000 0.969 92 V HN 0.945 nan 8.190 nan 0.000 0.482 93 G N 5.295 114.040 108.800 -0.091 0.000 2.938 93 G HA2 0.584 4.540 3.960 -0.006 0.000 0.258 93 G HA3 0.584 4.540 3.960 -0.006 0.000 0.258 93 G C -2.125 172.782 174.900 0.012 0.000 1.356 93 G CA -0.729 44.339 45.100 -0.054 0.000 1.052 93 G HN 0.511 nan 8.290 nan 0.000 0.550 94 P HA 0.121 nan 4.420 nan 0.000 0.261 94 P C 1.471 178.820 177.300 0.082 0.000 1.268 94 P CA 0.656 63.796 63.100 0.066 0.000 0.833 94 P CB 0.620 32.364 31.700 0.072 0.000 1.231 95 G N 0.575 109.412 108.800 0.062 0.000 2.402 95 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.216 95 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.216 95 G C 1.439 176.409 174.900 0.117 0.000 1.162 95 G CA 0.658 45.805 45.100 0.078 0.000 0.777 95 G HN 0.050 nan 8.290 nan 0.000 0.539 96 M N 1.171 120.817 119.600 0.077 0.000 2.175 96 M HA 0.134 4.611 4.480 -0.006 0.000 0.264 96 M C 2.958 179.291 176.300 0.055 0.000 1.063 96 M CA 1.085 56.420 55.300 0.058 0.000 1.119 96 M CB -1.129 31.498 32.600 0.045 0.000 1.377 96 M HN 0.315 nan 8.290 nan 0.000 0.415 97 A N -0.330 122.533 122.820 0.073 0.000 1.898 97 A HA -0.184 4.132 4.320 -0.006 0.000 0.216 97 A C 2.118 179.733 177.584 0.051 0.000 1.181 97 A CA 1.188 53.259 52.037 0.057 0.000 0.620 97 A CB -1.035 18.008 19.000 0.070 0.000 0.819 97 A HN 0.425 nan 8.150 nan 0.000 0.442 98 F N 1.181 121.094 119.950 -0.062 0.000 2.069 98 F HA -0.130 4.394 4.527 -0.005 0.000 0.298 98 F C 2.511 178.208 175.800 -0.170 0.000 1.113 98 F CA 1.511 59.442 58.000 -0.115 0.000 1.214 98 F CB -0.540 38.370 39.000 -0.151 0.000 0.978 98 F HN 0.248 nan 8.300 nan 0.000 0.474 99 A N 0.577 123.343 122.820 -0.089 0.000 1.883 99 A HA -0.235 4.081 4.320 -0.006 0.000 0.217 99 A C 2.110 179.549 177.584 -0.241 0.000 1.186 99 A CA 1.963 53.865 52.037 -0.225 0.000 0.624 99 A CB -1.071 17.910 19.000 -0.033 0.000 0.822 99 A HN 0.559 nan 8.150 nan 0.000 0.444 100 N N 0.138 118.756 118.700 -0.136 0.000 2.244 100 N HA -0.064 4.673 4.740 -0.006 0.000 0.183 100 N C 1.611 177.039 175.510 -0.138 0.000 1.016 100 N CA 1.329 54.316 53.050 -0.106 0.000 0.866 100 N CB -0.354 38.104 38.487 -0.049 0.000 0.980 100 N HN 0.482 nan 8.380 nan 0.000 0.430 101 A N 0.249 122.955 122.820 -0.190 0.000 2.218 101 A HA 0.078 4.395 4.320 -0.006 0.000 0.209 101 A C 2.021 179.456 177.584 -0.247 0.000 1.168 101 A CA 0.566 52.497 52.037 -0.176 0.000 0.804 101 A CB -0.011 18.910 19.000 -0.131 0.000 0.834 101 A HN 0.199 nan 8.150 nan 0.000 0.482 102 V N -3.508 116.175 119.914 -0.385 0.000 3.455 102 V HA 0.156 4.273 4.120 -0.006 0.000 0.250 102 V C 1.887 177.878 176.094 -0.172 0.000 1.230 102 V CA 1.165 63.271 62.300 -0.324 0.000 1.105 102 V CB -0.473 31.002 31.823 -0.580 0.000 0.850 102 V HN 0.345 nan 8.190 nan 0.000 0.461 103 K N 1.284 121.583 120.400 -0.168 0.000 2.044 103 K HA -0.203 4.113 4.320 -0.006 0.000 0.210 103 K C 1.719 178.297 176.600 -0.036 0.000 1.049 103 K CA 2.261 58.499 56.287 -0.082 0.000 0.927 103 K CB -0.216 32.240 32.500 -0.072 0.000 0.713 103 K HN 0.507 nan 8.250 nan 0.000 0.443 104 N N 0.469 119.145 118.700 -0.040 0.000 2.449 104 N HA -0.016 4.720 4.740 -0.006 0.000 0.191 104 N C 0.682 176.186 175.510 -0.010 0.000 1.161 104 N CA 0.406 53.443 53.050 -0.021 0.000 0.863 104 N CB 0.400 38.874 38.487 -0.022 0.000 0.980 104 N HN 0.191 nan 8.380 nan 0.000 0.458 105 R N -0.238 120.258 120.500 -0.007 0.000 2.404 105 R HA 0.280 4.617 4.340 -0.006 0.000 0.237 105 R C 0.717 177.046 176.300 0.048 0.000 0.907 105 R CA -0.195 55.912 56.100 0.013 0.000 1.063 105 R CB 0.583 30.886 30.300 0.006 0.000 1.134 105 R HN 0.144 nan 8.270 nan 0.000 0.529 111 A N 1.875 124.690 122.820 -0.007 0.000 2.492 111 A HA 0.626 4.943 4.320 -0.006 0.000 0.254 111 A C -0.001 177.570 177.584 -0.021 0.000 1.091 111 A CA 0.065 52.100 52.037 -0.003 0.000 0.768 111 A CB 0.189 19.201 19.000 0.020 0.000 1.028 111 A HN 0.670 nan 8.150 nan 0.000 0.498 112 V N 5.302 125.191 119.914 -0.041 0.000 2.443 112 V HA 0.277 4.393 4.120 -0.006 0.000 0.293 112 V C -0.023 176.027 176.094 -0.073 0.000 1.021 112 V CA -0.223 62.035 62.300 -0.071 0.000 0.848 112 V CB 1.226 32.978 31.823 -0.117 0.000 0.998 112 V HN 0.778 nan 8.190 nan 0.000 0.424 113 I N 3.690 124.245 120.570 -0.024 0.000 2.428 113 I HA 0.569 4.735 4.170 -0.006 0.000 0.289 113 I C 0.931 177.036 176.117 -0.020 0.000 1.019 113 I CA 0.159 61.494 61.300 0.059 0.000 1.351 113 I CB 1.420 39.487 38.000 0.111 0.000 1.412 113 I HN 0.719 nan 8.210 nan 0.000 0.513 114 G N 7.033 115.830 108.800 -0.005 0.000 2.557 114 G HA2 0.644 4.600 3.960 -0.006 0.000 0.310 114 G HA3 0.644 4.600 3.960 -0.006 0.000 0.310 114 G C -0.915 174.176 174.900 0.318 0.000 1.328 114 G CA -0.518 44.579 45.100 -0.004 0.000 0.945 114 G HN 0.404 nan 8.290 nan 0.000 0.494 115 L N 2.050 123.493 121.223 0.366 0.000 2.309 115 L HA 0.484 4.821 4.340 -0.006 0.000 0.282 115 L C -0.321 176.680 176.870 0.218 0.000 1.036 115 L CA -1.063 53.939 54.840 0.270 0.000 0.806 115 L CB 2.162 44.322 42.059 0.168 0.000 1.220 115 L HN 0.167 nan 8.230 nan 0.000 0.429 116 V N 4.247 124.238 119.914 0.128 0.000 2.276 116 V HA 0.245 4.362 4.120 -0.006 0.000 0.268 116 V C -2.107 173.959 176.094 -0.046 0.000 1.032 116 V CA -1.476 60.834 62.300 0.016 0.000 0.810 116 V CB 0.981 32.826 31.823 0.037 0.000 1.060 116 V HN 0.589 nan 8.190 nan 0.000 0.446 117 P HA 0.208 nan 4.420 nan 0.000 0.276 117 P C 0.058 177.255 177.300 -0.172 0.000 1.235 117 P CA -0.046 62.831 63.100 -0.371 0.000 0.772 117 P CB 1.447 32.537 31.700 -1.016 0.000 0.871 118 C N 2.042 121.418 119.300 0.127 0.000 3.911 118 C HA 0.395 4.852 4.460 -0.006 0.000 0.318 118 C C 1.235 176.463 174.990 0.397 0.000 1.643 118 C CA -0.050 59.098 59.018 0.217 0.000 1.845 118 C CB -0.334 27.535 27.740 0.214 0.000 2.981 118 C HN 0.600 nan 8.230 nan 0.000 0.656 119 A N 1.065 124.159 122.820 0.456 0.000 2.406 119 A HA 0.570 4.886 4.320 -0.006 0.000 0.243 119 A C 0.202 177.913 177.584 0.211 0.000 1.082 119 A CA 0.483 52.642 52.037 0.203 0.000 0.786 119 A CB 0.193 19.047 19.000 -0.243 0.000 1.029 119 A HN 0.431 nan 8.150 nan 0.000 0.495 120 S N -0.131 115.698 115.700 0.215 0.000 2.677 120 S HA 0.551 5.017 4.470 -0.006 0.000 0.283 120 S C 0.088 174.724 174.600 0.060 0.000 1.159 120 S CA -0.001 58.279 58.200 0.134 0.000 1.001 120 S CB 0.594 63.882 63.200 0.147 0.000 1.032 120 S HN 1.602 nan 8.310 nan 0.000 0.487 121 G N 1.782 110.562 108.800 -0.034 0.000 2.432 121 G HA2 0.440 4.396 3.960 -0.006 0.000 0.239 121 G HA3 0.440 4.396 3.960 -0.006 0.000 0.239 121 G C 1.150 176.038 174.900 -0.020 0.000 1.291 121 G CA 0.336 45.393 45.100 -0.073 0.000 0.863 121 G HN 1.930 nan 8.290 nan 0.000 0.560 122 G N 0.555 109.346 108.800 -0.015 0.000 2.147 122 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.244 122 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.244 122 G C 0.475 175.408 174.900 0.055 0.000 1.005 122 G CA 0.997 46.103 45.100 0.010 0.000 0.713 122 G HN 1.812 nan 8.290 nan 0.000 0.515 123 T N -1.761 112.858 114.554 0.109 0.000 2.794 123 T HA 0.847 5.194 4.350 -0.006 0.000 0.280 123 T C 0.368 175.229 174.700 0.269 0.000 0.987 123 T CA 0.356 62.577 62.100 0.200 0.000 0.993 123 T CB 2.292 71.348 68.868 0.315 0.000 0.939 123 T HN 1.618 nan 8.240 nan 0.000 0.449 124 A N 3.038 126.008 122.820 0.250 0.000 2.271 124 A HA 0.612 4.928 4.320 -0.006 0.000 0.288 124 A C 1.349 179.195 177.584 0.437 0.000 1.094 124 A CA -0.987 51.223 52.037 0.288 0.000 0.828 124 A CB 0.107 19.230 19.000 0.206 0.000 1.091 124 A HN 1.064 nan 8.150 nan 0.000 0.493 125 I N -0.046 120.784 120.570 0.433 0.000 2.614 125 I HA -0.209 3.957 4.170 -0.006 0.000 0.258 125 I C 2.410 178.745 176.117 0.363 0.000 1.189 125 I CA 1.727 63.309 61.300 0.470 0.000 1.462 125 I CB -0.080 38.082 38.000 0.269 0.000 1.092 125 I HN 0.901 nan 8.210 nan 0.000 0.442 126 K N 0.260 120.804 120.400 0.240 0.000 2.281 126 K HA -0.194 4.122 4.320 -0.006 0.000 0.203 126 K C 1.262 177.946 176.600 0.141 0.000 1.046 126 K CA 1.517 57.896 56.287 0.153 0.000 0.938 126 K CB -0.427 32.141 32.500 0.114 0.000 0.737 126 K HN 0.438 nan 8.250 nan 0.000 0.458 127 E N -0.323 119.980 120.200 0.172 0.000 2.502 127 E HA -0.063 4.283 4.350 -0.006 0.000 0.194 127 E C 0.061 176.565 176.600 -0.161 0.000 1.062 127 E CA 0.329 56.720 56.400 -0.014 0.000 0.867 127 E CB 0.012 29.664 29.700 -0.079 0.000 0.888 127 E HN 0.497 nan 8.360 nan 0.000 0.510 128 W N 1.429 122.820 121.300 0.150 0.000 2.846 128 W HA 0.178 4.835 4.660 -0.006 0.000 0.391 128 W C 0.289 176.865 176.519 0.096 0.000 1.011 128 W CA -0.584 56.882 57.345 0.201 0.000 1.832 128 W CB 0.713 30.355 29.460 0.302 0.000 1.151 128 W HN -0.196 nan 8.180 nan 0.000 0.582 129 E N 1.224 121.500 120.200 0.126 0.000 2.418 129 E HA 0.013 4.360 4.350 -0.006 0.000 0.261 129 E C 0.413 176.820 176.600 -0.322 0.000 1.070 129 E CA -0.246 56.107 56.400 -0.078 0.000 0.931 129 E CB 0.559 30.223 29.700 -0.060 0.000 0.954 129 E HN 0.069 nan 8.360 nan 0.000 0.439 130 R N 0.026 120.144 120.500 -0.638 0.000 2.583 130 R HA 0.040 4.376 4.340 -0.006 0.000 0.274 130 R C 1.068 177.156 176.300 -0.353 0.000 0.998 130 R CA 1.385 56.920 56.100 -0.942 0.000 1.081 130 R CB -0.112 29.802 30.300 -0.644 0.000 0.940 130 R HN 0.758 nan 8.270 nan 0.000 0.413 131 G N 2.132 110.839 108.800 -0.155 0.000 2.225 131 G HA2 -0.349 3.608 3.960 -0.006 0.000 0.254 131 G HA3 -0.349 3.608 3.960 -0.006 0.000 0.254 131 G C 0.054 174.971 174.900 0.029 0.000 0.988 131 G CA 0.346 45.441 45.100 -0.009 0.000 0.625 131 G HN 0.888 nan 8.290 nan 0.000 0.527 132 S N -0.397 115.319 115.700 0.026 0.000 2.600 132 S HA 0.433 4.900 4.470 -0.006 0.000 0.265 132 S C 1.290 175.920 174.600 0.051 0.000 1.325 132 S CA 0.597 58.816 58.200 0.031 0.000 1.002 132 S CB 1.103 64.299 63.200 -0.006 0.000 0.921 132 S HN 0.553 nan 8.310 nan 0.000 0.554 133 H N 1.448 120.483 119.070 -0.059 0.000 2.289 133 H HA -0.098 4.454 4.556 -0.007 0.000 0.296 133 H C 1.564 176.819 175.328 -0.122 0.000 1.091 133 H CA 2.391 58.393 56.048 -0.076 0.000 1.274 133 H CB -0.227 29.476 29.762 -0.098 0.000 1.364 133 H HN 0.658 nan 8.280 nan 0.000 0.490 134 L N -0.418 120.551 121.223 -0.423 0.000 2.109 134 L HA -0.178 4.159 4.340 -0.006 0.000 0.207 134 L C 2.700 179.328 176.870 -0.404 0.000 1.086 134 L CA 1.170 55.581 54.840 -0.716 0.000 0.760 134 L CB -0.622 40.635 42.059 -1.336 0.000 0.910 134 L HN 0.273 nan 8.230 nan 0.000 0.437 135 Y N 1.024 121.183 120.300 -0.235 0.000 2.163 135 Y HA -0.220 4.328 4.550 -0.003 0.000 0.288 135 Y C 2.594 178.503 175.900 0.015 0.000 1.136 135 Y CA 1.527 59.675 58.100 0.080 0.000 1.147 135 Y CB 0.090 38.611 38.460 0.103 0.000 0.987 135 Y HN 0.099 nan 8.280 nan 0.000 0.509 136 E N 0.369 120.632 120.200 0.105 0.000 2.150 136 E HA -0.199 4.147 4.350 -0.006 0.000 0.193 136 E C 2.244 178.779 176.600 -0.107 0.000 0.985 136 E CA 0.975 57.390 56.400 0.024 0.000 0.814 136 E CB -0.368 29.374 29.700 0.071 0.000 0.752 136 E HN 0.521 nan 8.360 nan 0.000 0.466 137 R N 0.565 120.945 120.500 -0.200 0.000 2.073 137 R HA -0.068 4.269 4.340 -0.006 0.000 0.234 137 R C 2.426 178.657 176.300 -0.115 0.000 1.134 137 R CA 1.523 57.502 56.100 -0.202 0.000 0.952 137 R CB -0.225 29.868 30.300 -0.345 0.000 0.850 137 R HN 0.140 nan 8.270 nan 0.000 0.433 138 M N 0.207 119.764 119.600 -0.071 0.000 2.086 138 M HA -0.153 4.323 4.480 -0.006 0.000 0.261 138 M C 1.837 178.066 176.300 -0.119 0.000 1.067 138 M CA 1.661 56.950 55.300 -0.017 0.000 1.116 138 M CB 0.094 32.771 32.600 0.128 0.000 1.348 138 M HN 0.099 nan 8.290 nan 0.000 0.407 139 V N 0.733 120.508 119.914 -0.231 0.000 2.358 139 V HA -0.283 3.833 4.120 -0.006 0.000 0.246 139 V C 2.355 178.383 176.094 -0.109 0.000 1.047 139 V CA 2.219 64.397 62.300 -0.204 0.000 1.035 139 V CB -0.892 30.779 31.823 -0.254 0.000 0.658 139 V HN 0.546 nan 8.190 nan 0.000 0.452 140 K N 0.132 120.477 120.400 -0.092 0.000 2.026 140 K HA -0.200 4.117 4.320 -0.006 0.000 0.208 140 K C 2.391 178.949 176.600 -0.071 0.000 1.048 140 K CA 1.610 57.857 56.287 -0.067 0.000 0.929 140 K CB -0.136 32.328 32.500 -0.060 0.000 0.713 140 K HN 0.336 nan 8.250 nan 0.000 0.439 141 R N -0.327 120.125 120.500 -0.081 0.000 2.096 141 R HA -0.068 4.268 4.340 -0.006 0.000 0.235 141 R C 2.322 178.578 176.300 -0.074 0.000 1.127 141 R CA 1.826 57.871 56.100 -0.092 0.000 0.968 141 R CB -0.379 29.864 30.300 -0.094 0.000 0.861 141 R HN 0.259 nan 8.270 nan 0.000 0.440 142 T N 1.036 115.556 114.554 -0.057 0.000 2.746 142 T HA -0.115 4.232 4.350 -0.006 0.000 0.267 142 T C 1.547 176.233 174.700 -0.024 0.000 1.039 142 T CA 1.112 63.191 62.100 -0.035 0.000 1.142 142 T CB -0.067 68.770 68.868 -0.051 0.000 0.866 142 T HN 0.242 nan 8.240 nan 0.000 0.444 143 E N 1.088 121.266 120.200 -0.037 0.000 2.077 143 E HA -0.114 4.232 4.350 -0.006 0.000 0.193 143 E C 2.403 178.998 176.600 -0.009 0.000 0.989 143 E CA 0.846 57.231 56.400 -0.025 0.000 0.800 143 E CB -0.174 29.507 29.700 -0.031 0.000 0.746 143 E HN 0.500 nan 8.360 nan 0.000 0.452 144 E N 0.747 120.931 120.200 -0.026 0.000 2.110 144 E HA -0.127 4.219 4.350 -0.006 0.000 0.193 144 E C 2.167 178.778 176.600 0.018 0.000 0.988 144 E CA 1.223 57.606 56.400 -0.028 0.000 0.804 144 E CB -0.307 29.343 29.700 -0.083 0.000 0.745 144 E HN 0.236 nan 8.360 nan 0.000 0.458 145 S N 0.788 116.510 115.700 0.036 0.000 2.419 145 S HA -0.109 4.358 4.470 -0.006 0.000 0.233 145 S C 1.825 176.599 174.600 0.289 0.000 1.016 145 S CA 0.678 59.023 58.200 0.242 0.000 0.974 145 S CB -0.203 63.147 63.200 0.250 0.000 0.786 145 S HN 0.184 nan 8.310 nan 0.000 0.492 146 R N 0.952 121.529 120.500 0.127 0.000 2.275 146 R HA 0.238 4.574 4.340 -0.006 0.000 0.199 146 R C 2.172 178.513 176.300 0.068 0.000 0.989 146 R CA 0.479 56.623 56.100 0.074 0.000 1.016 146 R CB -0.099 30.215 30.300 0.023 0.000 0.918 146 R HN 0.449 nan 8.270 nan 0.000 0.473 147 K N 0.615 121.068 120.400 0.088 0.000 2.147 147 K HA -0.140 4.176 4.320 -0.006 0.000 0.205 147 K C 2.099 178.743 176.600 0.073 0.000 1.049 147 K CA 1.562 57.889 56.287 0.067 0.000 0.936 147 K CB -0.226 32.312 32.500 0.063 0.000 0.722 147 K HN 0.372 nan 8.250 nan 0.000 0.446 148 C N -0.501 118.868 119.300 0.115 0.000 2.511 148 C HA 0.286 4.743 4.460 -0.006 0.000 0.277 148 C C 1.522 176.519 174.990 0.011 0.000 1.451 148 C CA -0.126 58.935 59.018 0.072 0.000 1.735 148 C CB -1.309 26.483 27.740 0.088 0.000 1.704 148 C HN 0.641 nan 8.230 nan 0.000 0.571 149 G N -0.099 108.709 108.800 0.013 0.000 2.176 149 G HA2 0.008 3.965 3.960 -0.006 0.000 0.253 149 G HA3 0.008 3.965 3.960 -0.006 0.000 0.253 149 G C 0.488 175.370 174.900 -0.031 0.000 0.979 149 G CA 0.208 45.302 45.100 -0.010 0.000 0.641 149 G HN 1.263 nan 8.290 nan 0.000 0.530 150 G N -0.309 108.464 108.800 -0.044 0.000 2.594 150 G HA2 0.486 4.443 3.960 -0.006 0.000 0.243 150 G HA3 0.486 4.443 3.960 -0.006 0.000 0.243 150 G C -0.088 174.773 174.900 -0.065 0.000 1.229 150 G CA -0.064 44.989 45.100 -0.078 0.000 0.843 150 G HN 0.458 nan 8.290 nan 0.000 0.578 151 E N -0.058 120.088 120.200 -0.089 0.000 2.216 151 E HA 0.184 4.531 4.350 -0.006 0.000 0.279 151 E C -0.013 176.498 176.600 -0.147 0.000 0.997 151 E CA -0.703 55.640 56.400 -0.094 0.000 0.817 151 E CB 1.518 31.169 29.700 -0.081 0.000 1.096 151 E HN 0.156 nan 8.360 nan 0.000 0.393 152 I N 4.113 124.604 120.570 -0.132 0.000 2.436 152 I HA -0.005 4.161 4.170 -0.006 0.000 0.289 152 I C 1.081 177.055 176.117 -0.239 0.000 1.083 152 I CA 0.122 61.312 61.300 -0.183 0.000 1.372 152 I CB 0.401 38.330 38.000 -0.119 0.000 1.408 152 I HN 0.430 nan 8.210 nan 0.000 0.516 153 K N 4.678 124.815 120.400 -0.439 0.000 2.202 153 K HA 0.378 4.695 4.320 -0.006 0.000 0.201 153 K C 0.523 176.994 176.600 -0.216 0.000 1.051 153 K CA 0.513 56.570 56.287 -0.383 0.000 0.977 153 K CB 0.420 32.472 32.500 -0.746 0.000 0.792 153 K HN 0.723 nan 8.250 nan 0.000 0.469 154 A N -0.012 122.649 122.820 -0.266 0.000 2.586 154 A HA 0.523 4.839 4.320 -0.006 0.000 0.291 154 A C -1.438 176.122 177.584 -0.039 0.000 1.062 154 A CA -0.689 51.302 52.037 -0.077 0.000 0.666 154 A CB 1.249 20.328 19.000 0.132 0.000 1.281 154 A HN -0.150 nan 8.150 nan 0.000 0.421 155 V N 1.489 121.385 119.914 -0.030 0.000 2.435 155 V HA 0.469 4.585 4.120 -0.006 0.000 0.290 155 V C -0.391 175.726 176.094 0.037 0.000 1.030 155 V CA -0.303 62.001 62.300 0.007 0.000 0.881 155 V CB 1.220 33.036 31.823 -0.010 0.000 0.983 155 V HN 0.647 nan 8.190 nan 0.000 0.445 156 L N 5.090 126.327 121.223 0.023 0.000 2.272 156 L HA 0.511 4.847 4.340 -0.006 0.000 0.289 156 L C -0.667 176.273 176.870 0.118 0.000 1.032 156 L CA -0.186 54.654 54.840 0.001 0.000 0.810 156 L CB 1.260 43.200 42.059 -0.199 0.000 1.205 156 L HN 0.680 nan 8.230 nan 0.000 0.422 157 W N 5.247 126.511 121.300 -0.061 0.000 2.683 157 W HA 0.334 4.990 4.660 -0.006 0.000 0.329 157 W C -2.138 174.401 176.519 0.034 0.000 1.037 157 W CA -0.590 56.720 57.345 -0.058 0.000 1.232 157 W CB 1.927 31.337 29.460 -0.083 0.000 1.390 157 W HN 0.388 nan 8.180 nan 0.000 0.465 158 Y N 7.156 127.081 120.300 -0.625 0.000 2.373 158 Y HA 0.340 4.887 4.550 -0.006 0.000 0.327 158 Y C -1.204 174.251 175.900 -0.741 0.000 1.036 158 Y CA -0.761 57.041 58.100 -0.498 0.000 1.265 158 Y CB 0.830 39.117 38.460 -0.288 0.000 1.108 158 Y HN 0.556 nan 8.280 nan 0.000 0.471 159 Q N 2.730 122.304 119.800 -0.376 0.000 2.522 159 Q HA 0.592 4.928 4.340 -0.006 0.000 0.285 159 Q C -0.454 175.519 176.000 -0.044 0.000 0.982 159 Q CA 0.243 55.793 55.803 -0.421 0.000 0.805 159 Q CB 1.960 30.133 28.738 -0.942 0.000 1.457 159 Q HN 0.907 nan 8.270 nan 0.000 0.394 160 G N 1.781 110.561 108.800 -0.033 0.000 2.977 160 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.211 160 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.211 160 G C 0.285 175.138 174.900 -0.078 0.000 0.994 160 G CA 0.424 45.480 45.100 -0.073 0.000 0.795 160 G HN 0.526 nan 8.290 nan 0.000 0.518 161 E N 1.346 121.503 120.200 -0.072 0.000 2.160 161 E HA -0.002 4.345 4.350 -0.006 0.000 0.195 161 E C 2.305 178.891 176.600 -0.023 0.000 0.991 161 E CA 1.587 57.946 56.400 -0.069 0.000 0.810 161 E CB -0.099 29.529 29.700 -0.120 0.000 0.742 161 E HN 0.381 nan 8.360 nan 0.000 0.466 162 S N 0.277 115.987 115.700 0.017 0.000 2.562 162 S HA -0.017 4.449 4.470 -0.006 0.000 0.221 162 S C 0.706 175.366 174.600 0.099 0.000 0.975 162 S CA 0.283 58.519 58.200 0.059 0.000 0.918 162 S CB 0.123 63.374 63.200 0.085 0.000 0.772 162 S HN 0.245 nan 8.310 nan 0.000 0.531 163 D N 1.189 121.654 120.400 0.108 0.000 2.349 163 D HA 0.050 4.686 4.640 -0.006 0.000 0.214 163 D C 1.655 178.023 176.300 0.113 0.000 1.063 163 D CA 0.372 54.462 54.000 0.151 0.000 0.847 163 D CB 0.609 41.572 40.800 0.271 0.000 0.933 163 D HN 0.422 nan 8.370 nan 0.000 0.513 164 V N -1.797 118.167 119.914 0.082 0.000 3.406 164 V HA 0.045 4.161 4.120 -0.006 0.000 0.263 164 V C 2.054 178.264 176.094 0.193 0.000 1.172 164 V CA 0.364 62.737 62.300 0.121 0.000 1.140 164 V CB -0.559 31.294 31.823 0.049 0.000 0.784 164 V HN 0.026 nan 8.190 nan 0.000 0.467 165 L N 0.321 121.632 121.223 0.147 0.000 2.109 165 L HA 0.191 4.527 4.340 -0.006 0.000 0.207 165 L C 1.109 178.108 176.870 0.216 0.000 1.086 165 L CA 1.326 56.250 54.840 0.141 0.000 0.760 165 L CB -0.231 41.882 42.059 0.090 0.000 0.910 165 L HN 0.344 nan 8.230 nan 0.000 0.437 166 D N -0.232 120.287 120.400 0.198 0.000 2.308 166 D HA 0.147 4.783 4.640 -0.006 0.000 0.242 166 D C 0.758 177.107 176.300 0.081 0.000 1.059 166 D CA -0.312 53.786 54.000 0.164 0.000 0.830 166 D CB 2.264 43.141 40.800 0.128 0.000 1.161 166 D HN 0.009 nan 8.370 nan 0.000 0.494 167 I N 3.893 124.405 120.570 -0.096 0.000 2.335 167 I HA -0.273 3.894 4.170 -0.006 0.000 0.251 167 I C 1.978 177.979 176.117 -0.194 0.000 1.129 167 I CA 1.091 62.070 61.300 -0.535 0.000 1.402 167 I CB -0.022 37.555 38.000 -0.705 0.000 1.069 167 I HN 0.573 nan 8.210 nan 0.000 0.424 168 H N 0.640 119.641 119.070 -0.115 0.000 2.353 168 H HA -0.185 4.368 4.556 -0.006 0.000 0.300 168 H C 1.583 176.905 175.328 -0.011 0.000 1.090 168 H CA 2.028 58.044 56.048 -0.053 0.000 1.327 168 H CB 0.126 29.875 29.762 -0.021 0.000 1.383 168 H HN 0.397 nan 8.280 nan 0.000 0.508 169 D N 0.423 120.873 120.400 0.084 0.000 2.097 169 D HA -0.076 4.560 4.640 -0.006 0.000 0.197 169 D C 2.266 178.615 176.300 0.081 0.000 0.984 169 D CA 1.165 55.218 54.000 0.088 0.000 0.826 169 D CB -0.453 40.439 40.800 0.152 0.000 0.973 169 D HN 0.447 nan 8.370 nan 0.000 0.460 170 A N 1.068 123.915 122.820 0.046 0.000 1.902 170 A HA -0.186 4.131 4.320 -0.006 0.000 0.217 170 A C 1.992 179.592 177.584 0.026 0.000 1.181 170 A CA 1.341 53.412 52.037 0.056 0.000 0.623 170 A CB -0.497 18.524 19.000 0.034 0.000 0.818 170 A HN 0.195 nan 8.150 nan 0.000 0.443 171 E N 0.087 120.244 120.200 -0.071 0.000 2.347 171 E HA -0.077 4.270 4.350 -0.006 0.000 0.196 171 E C 1.779 178.331 176.600 -0.078 0.000 1.008 171 E CA 0.992 57.343 56.400 -0.081 0.000 0.852 171 E CB -0.055 29.571 29.700 -0.124 0.000 0.783 171 E HN 0.769 nan 8.360 nan 0.000 0.505 172 S N -0.848 114.791 115.700 -0.101 0.000 2.540 172 S HA -0.004 4.462 4.470 -0.006 0.000 0.218 172 S C 1.558 176.141 174.600 -0.029 0.000 0.977 172 S CA -0.480 57.653 58.200 -0.111 0.000 0.918 172 S CB -0.144 62.919 63.200 -0.228 0.000 0.806 172 S HN 0.281 nan 8.310 nan 0.000 0.496 173 Y N 3.074 123.353 120.300 -0.036 0.000 2.128 173 Y HA -0.013 4.534 4.550 -0.005 0.000 0.284 173 Y C 2.397 178.301 175.900 0.008 0.000 1.154 173 Y CA 1.658 59.765 58.100 0.012 0.000 1.149 173 Y CB -0.928 37.555 38.460 0.040 0.000 0.976 173 Y HN 0.354 nan 8.280 nan 0.000 0.505 174 G N -0.041 108.820 108.800 0.101 0.000 2.421 174 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.216 174 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.216 174 G C 1.667 176.523 174.900 -0.072 0.000 1.171 174 G CA 0.958 46.080 45.100 0.037 0.000 0.775 174 G HN 0.503 nan 8.290 nan 0.000 0.543 175 N N 0.865 119.520 118.700 -0.075 0.000 2.166 175 N HA -0.141 4.595 4.740 -0.006 0.000 0.186 175 N C 1.883 177.312 175.510 -0.134 0.000 1.019 175 N CA 1.302 54.299 53.050 -0.089 0.000 0.856 175 N CB -0.164 38.277 38.487 -0.075 0.000 0.993 175 N HN 0.150 nan 8.380 nan 0.000 0.426 176 N N 0.869 119.455 118.700 -0.190 0.000 2.142 176 N HA -0.139 4.597 4.740 -0.006 0.000 0.186 176 N C 1.710 177.048 175.510 -0.286 0.000 1.023 176 N CA 0.802 53.718 53.050 -0.222 0.000 0.852 176 N CB -0.422 37.919 38.487 -0.243 0.000 0.998 176 N HN 0.316 nan 8.380 nan 0.000 0.424 177 M N 1.291 120.653 119.600 -0.398 0.000 2.132 177 M HA -0.107 4.370 4.480 -0.006 0.000 0.263 177 M C 1.546 177.704 176.300 -0.238 0.000 1.065 177 M CA 1.494 56.571 55.300 -0.371 0.000 1.122 177 M CB -0.519 31.893 32.600 -0.313 0.000 1.365 177 M HN 0.047 nan 8.290 nan 0.000 0.411 178 D N -0.654 119.648 120.400 -0.163 0.000 2.104 178 D HA -0.248 4.388 4.640 -0.006 0.000 0.194 178 D C 2.156 178.388 176.300 -0.114 0.000 0.994 178 D CA 1.746 55.679 54.000 -0.111 0.000 0.830 178 D CB -0.146 40.607 40.800 -0.077 0.000 0.959 178 D HN 0.424 nan 8.370 nan 0.000 0.452 179 R N -0.555 119.871 120.500 -0.124 0.000 2.081 179 R HA -0.121 4.215 4.340 -0.006 0.000 0.235 179 R C 2.321 178.553 176.300 -0.113 0.000 1.131 179 R CA 1.162 57.196 56.100 -0.110 0.000 0.960 179 R CB -0.457 29.776 30.300 -0.112 0.000 0.856 179 R HN 0.307 nan 8.270 nan 0.000 0.436 180 L N 0.960 122.091 121.223 -0.154 0.000 2.042 180 L HA -0.124 4.213 4.340 -0.006 0.000 0.210 180 L C 1.959 178.762 176.870 -0.111 0.000 1.076 180 L CA 1.732 56.487 54.840 -0.141 0.000 0.749 180 L CB -0.322 41.554 42.059 -0.305 0.000 0.893 180 L HN 0.270 nan 8.230 nan 0.000 0.432 181 I N -0.438 120.033 120.570 -0.165 0.000 2.226 181 I HA -0.303 3.864 4.170 -0.006 0.000 0.245 181 I C 2.607 178.694 176.117 -0.050 0.000 1.100 181 I CA 1.615 62.840 61.300 -0.125 0.000 1.374 181 I CB -0.456 37.467 38.000 -0.128 0.000 1.057 181 I HN 0.341 nan 8.210 nan 0.000 0.413 182 K N 0.993 121.368 120.400 -0.041 0.000 2.057 182 K HA -0.215 4.101 4.320 -0.006 0.000 0.207 182 K C 1.927 178.555 176.600 0.045 0.000 1.049 182 K CA 1.660 57.943 56.287 -0.006 0.000 0.931 182 K CB -0.058 32.425 32.500 -0.029 0.000 0.714 182 K HN 0.252 nan 8.250 nan 0.000 0.440 183 N N 1.149 119.875 118.700 0.044 0.000 2.084 183 N HA -0.146 4.591 4.740 -0.006 0.000 0.190 183 N C 1.946 177.605 175.510 0.248 0.000 1.030 183 N CA 1.101 54.224 53.050 0.122 0.000 0.849 183 N CB -0.305 38.203 38.487 0.036 0.000 1.012 183 N HN 0.194 nan 8.380 nan 0.000 0.423 184 L N 0.734 122.073 121.223 0.194 0.000 2.017 184 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 184 L C 2.437 179.334 176.870 0.045 0.000 1.073 184 L CA 1.091 55.991 54.840 0.099 0.000 0.745 184 L CB -0.219 41.831 42.059 -0.015 0.000 0.894 184 L HN 0.118 nan 8.230 nan 0.000 0.432 185 R N -1.284 119.236 120.500 0.034 0.000 2.096 185 R HA -0.211 4.125 4.340 -0.006 0.000 0.235 185 R C 2.270 178.587 176.300 0.027 0.000 1.127 185 R CA 1.511 57.618 56.100 0.011 0.000 0.968 185 R CB -0.448 29.856 30.300 0.007 0.000 0.861 185 R HN 0.416 nan 8.270 nan 0.000 0.440 186 H N 0.838 119.915 119.070 0.012 0.000 2.333 186 H HA -0.061 4.492 4.556 -0.005 0.000 0.302 186 H C 1.414 176.757 175.328 0.025 0.000 1.075 186 H CA 1.762 57.818 56.048 0.015 0.000 1.348 186 H CB -0.002 29.769 29.762 0.015 0.000 1.393 186 H HN 0.046 nan 8.280 nan 0.000 0.509 187 D N 0.078 120.480 120.400 0.003 0.000 2.219 187 D HA -0.081 4.555 4.640 -0.006 0.000 0.205 187 D C 1.768 178.014 176.300 -0.090 0.000 0.970 187 D CA 0.867 54.856 54.000 -0.019 0.000 0.851 187 D CB 0.092 40.995 40.800 0.171 0.000 0.943 187 D HN 0.436 nan 8.370 nan 0.000 0.488 188 L N 0.047 121.223 121.223 -0.078 0.000 2.592 188 L HA 0.073 4.410 4.340 -0.006 0.000 0.227 188 L C 0.313 177.127 176.870 -0.094 0.000 1.127 188 L CA -0.215 54.578 54.840 -0.079 0.000 0.884 188 L CB -0.302 41.718 42.059 -0.066 0.000 1.065 188 L HN -0.073 nan 8.230 nan 0.000 0.457 189 N N 1.504 120.121 118.700 -0.139 0.000 2.705 189 N HA -0.230 4.506 4.740 -0.006 0.000 0.255 189 N C -0.785 174.681 175.510 -0.073 0.000 1.008 189 N CA 0.632 53.608 53.050 -0.124 0.000 0.742 189 N CB -1.038 37.379 38.487 -0.117 0.000 0.906 189 N HN 0.329 nan 8.380 nan 0.000 0.541 190 L N 0.477 121.663 121.223 -0.061 0.000 2.480 190 L HA 0.314 4.650 4.340 -0.006 0.000 0.253 190 L C -1.447 175.401 176.870 -0.036 0.000 1.324 190 L CA -1.491 53.320 54.840 -0.048 0.000 0.916 190 L CB 1.474 43.499 42.059 -0.057 0.000 1.160 190 L HN -0.014 nan 8.230 nan 0.000 0.503 191 P HA -0.104 nan 4.420 nan 0.000 0.221 191 P C 0.813 178.107 177.300 -0.010 0.000 1.145 191 P CA 1.023 64.118 63.100 -0.008 0.000 0.795 191 P CB 0.271 31.972 31.700 0.001 0.000 0.775 192 S N -1.510 114.178 115.700 -0.019 0.000 2.664 192 S HA 0.210 4.677 4.470 -0.006 0.000 0.245 192 S C 0.351 174.917 174.600 -0.057 0.000 1.019 192 S CA -0.637 57.551 58.200 -0.019 0.000 0.996 192 S CB -0.684 62.517 63.200 0.003 0.000 0.878 192 S HN -0.029 nan 8.310 nan 0.000 0.493 193 L N 3.795 124.974 121.223 -0.072 0.000 2.584 193 L HA 0.275 4.612 4.340 -0.006 0.000 0.272 193 L C -2.837 173.925 176.870 -0.180 0.000 1.195 193 L CA -1.473 53.298 54.840 -0.115 0.000 0.920 193 L CB -0.318 41.684 42.059 -0.094 0.000 1.173 193 L HN -0.074 nan 8.230 nan 0.000 0.489 194 P HA 0.108 nan 4.420 nan 0.000 0.264 194 P C -0.949 176.169 177.300 -0.303 0.000 1.193 194 P CA 0.333 63.072 63.100 -0.603 0.000 0.763 194 P CB 0.371 31.308 31.700 -1.272 0.000 0.810 195 I N 4.764 125.233 120.570 -0.168 0.000 2.465 195 I HA 0.388 4.554 4.170 -0.006 0.000 0.291 195 I C 0.172 176.344 176.117 0.092 0.000 1.014 195 I CA -0.560 60.721 61.300 -0.033 0.000 1.093 195 I CB 1.483 39.458 38.000 -0.042 0.000 1.267 195 I HN 0.244 nan 8.210 nan 0.000 0.431 196 I N 6.150 126.797 120.570 0.128 0.000 2.420 196 I HA 0.259 4.425 4.170 -0.006 0.000 0.282 196 I C 0.111 176.318 176.117 0.151 0.000 1.019 196 I CA -0.539 60.870 61.300 0.181 0.000 1.130 196 I CB 1.469 39.603 38.000 0.224 0.000 1.262 196 I HN 0.614 nan 8.210 nan 0.000 0.454 197 Q N 5.463 125.356 119.800 0.155 0.000 2.195 197 Q HA 0.784 5.121 4.340 -0.006 0.000 0.250 197 Q C -1.317 174.728 176.000 0.075 0.000 0.988 197 Q CA -0.914 55.011 55.803 0.203 0.000 0.911 197 Q CB 2.556 31.461 28.738 0.278 0.000 1.258 197 Q HN 0.353 nan 8.270 nan 0.000 0.475 198 V N 0.944 120.863 119.914 0.008 0.000 2.444 198 V HA 0.574 4.691 4.120 -0.006 0.000 0.294 198 V C -0.420 175.579 176.094 -0.159 0.000 1.022 198 V CA -0.824 61.340 62.300 -0.227 0.000 0.850 198 V CB 1.245 32.627 31.823 -0.735 0.000 0.992 198 V HN 0.908 nan 8.190 nan 0.000 0.426 199 A N 6.462 129.208 122.820 -0.123 0.000 2.404 199 A HA 0.609 4.925 4.320 -0.006 0.000 0.273 199 A C 0.255 177.777 177.584 -0.103 0.000 1.144 199 A CA -0.332 51.662 52.037 -0.073 0.000 0.806 199 A CB -0.131 18.843 19.000 -0.043 0.000 1.080 199 A HN 0.975 nan 8.150 nan 0.000 0.509 200 I N 0.262 120.805 120.570 -0.045 0.000 2.892 200 I HA 0.373 4.539 4.170 -0.006 0.000 0.287 200 I C 0.981 177.107 176.117 0.016 0.000 1.205 200 I CA 0.217 61.541 61.300 0.040 0.000 1.409 200 I CB 0.936 38.967 38.000 0.052 0.000 1.367 200 I HN 0.521 nan 8.210 nan 0.000 0.597 201 A N 4.021 126.880 122.820 0.065 0.000 2.220 201 A HA 0.320 4.636 4.320 -0.006 0.000 0.211 201 A C 0.884 178.472 177.584 0.008 0.000 1.176 201 A CA 0.725 52.780 52.037 0.030 0.000 0.834 201 A CB -0.380 18.655 19.000 0.059 0.000 0.868 201 A HN 0.972 nan 8.150 nan 0.000 0.488 202 S N -4.542 111.157 115.700 -0.003 0.000 2.615 202 S HA 0.635 5.102 4.470 -0.006 0.000 0.269 202 S C 0.260 174.821 174.600 -0.064 0.000 1.161 202 S CA 0.297 58.471 58.200 -0.043 0.000 0.817 202 S CB 1.065 64.220 63.200 -0.075 0.000 1.131 202 S HN 1.640 nan 8.310 nan 0.000 0.467 203 G N -0.618 108.135 108.800 -0.077 0.000 2.813 203 G HA2 0.450 4.406 3.960 -0.006 0.000 0.194 203 G HA3 0.450 4.406 3.960 -0.006 0.000 0.194 203 G C 1.403 176.268 174.900 -0.058 0.000 1.010 203 G CA 0.850 45.903 45.100 -0.078 0.000 0.771 203 G HN 2.546 nan 8.290 nan 0.000 0.485 204 G N -0.117 108.650 108.800 -0.056 0.000 2.562 204 G HA2 0.373 4.329 3.960 -0.006 0.000 0.250 204 G HA3 0.373 4.329 3.960 -0.006 0.000 0.250 204 G C 1.714 176.566 174.900 -0.080 0.000 1.269 204 G CA 1.521 46.583 45.100 -0.064 0.000 0.919 204 G HN 2.482 nan 8.290 nan 0.000 0.574 205 G N -1.292 107.433 108.800 -0.125 0.000 2.652 205 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.318 205 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.318 205 G C 0.615 175.329 174.900 -0.309 0.000 1.295 205 G CA 1.453 46.422 45.100 -0.219 0.000 0.999 205 G HN 1.839 nan 8.290 nan 0.000 0.548 206 Y N 1.047 121.346 120.300 -0.002 0.000 2.873 206 Y HA 0.444 4.991 4.550 -0.005 0.000 0.375 206 Y C 2.146 178.034 175.900 -0.020 0.000 1.070 206 Y CA 0.349 58.447 58.100 -0.003 0.000 1.644 206 Y CB -0.359 38.107 38.460 0.010 0.000 1.495 206 Y HN 0.516 nan 8.280 nan 0.000 0.494 207 I N -0.358 120.232 120.570 0.034 0.000 2.264 207 I HA -0.339 3.828 4.170 -0.006 0.000 0.248 207 I C 1.492 177.615 176.117 0.010 0.000 1.111 207 I CA 1.701 63.002 61.300 0.002 0.000 1.382 207 I CB 0.212 38.196 38.000 -0.026 0.000 1.060 207 I HN 0.256 nan 8.210 nan 0.000 0.418 208 D N 1.077 121.494 120.400 0.029 0.000 2.117 208 D HA -0.190 4.447 4.640 -0.006 0.000 0.197 208 D C 2.160 178.487 176.300 0.045 0.000 0.987 208 D CA 1.260 55.278 54.000 0.031 0.000 0.829 208 D CB -0.143 40.677 40.800 0.034 0.000 0.961 208 D HN 0.419 nan 8.370 nan 0.000 0.460 209 K N 0.312 120.762 120.400 0.084 0.000 2.057 209 K HA -0.075 4.241 4.320 -0.006 0.000 0.207 209 K C 2.183 178.805 176.600 0.037 0.000 1.049 209 K CA 0.623 56.952 56.287 0.070 0.000 0.931 209 K CB -0.055 32.499 32.500 0.091 0.000 0.714 209 K HN -0.009 nan 8.250 nan 0.000 0.440 210 V N 1.275 121.188 119.914 -0.002 0.000 2.358 210 V HA -0.224 3.892 4.120 -0.006 0.000 0.246 210 V C 2.208 178.240 176.094 -0.104 0.000 1.047 210 V CA 1.614 63.839 62.300 -0.126 0.000 1.035 210 V CB -0.446 31.216 31.823 -0.269 0.000 0.658 210 V HN 0.268 nan 8.190 nan 0.000 0.452 211 R N -0.193 120.272 120.500 -0.058 0.000 2.081 211 R HA -0.203 4.134 4.340 -0.006 0.000 0.235 211 R C 2.402 178.705 176.300 0.005 0.000 1.131 211 R CA 1.760 57.841 56.100 -0.031 0.000 0.960 211 R CB -0.332 29.956 30.300 -0.021 0.000 0.856 211 R HN 0.617 nan 8.270 nan 0.000 0.436 212 E N 0.524 120.734 120.200 0.017 0.000 2.085 212 E HA -0.218 4.129 4.350 -0.006 0.000 0.194 212 E C 1.884 178.514 176.600 0.049 0.000 0.994 212 E CA 1.290 57.708 56.400 0.030 0.000 0.801 212 E CB -0.018 29.701 29.700 0.033 0.000 0.743 212 E HN 0.388 nan 8.360 nan 0.000 0.453 213 A N 0.557 123.420 122.820 0.072 0.000 1.930 213 A HA -0.221 4.095 4.320 -0.006 0.000 0.217 213 A C 2.045 179.713 177.584 0.140 0.000 1.175 213 A CA 1.496 53.607 52.037 0.123 0.000 0.627 213 A CB -0.412 18.722 19.000 0.224 0.000 0.815 213 A HN 0.306 nan 8.150 nan 0.000 0.443 214 Q N -0.474 119.404 119.800 0.130 0.000 2.016 214 Q HA -0.035 4.301 4.340 -0.006 0.000 0.200 214 Q C 2.069 178.120 176.000 0.085 0.000 0.978 214 Q CA 1.424 57.309 55.803 0.137 0.000 0.833 214 Q CB -0.306 28.489 28.738 0.096 0.000 0.895 214 Q HN 0.649 nan 8.270 nan 0.000 0.427 215 L N -0.347 120.908 121.223 0.053 0.000 2.131 215 L HA -0.097 4.239 4.340 -0.006 0.000 0.210 215 L C 2.113 179.006 176.870 0.039 0.000 1.092 215 L CA 1.071 55.933 54.840 0.037 0.000 0.759 215 L CB -0.350 41.721 42.059 0.021 0.000 0.903 215 L HN 0.310 nan 8.230 nan 0.000 0.435 216 G N -0.854 107.972 108.800 0.044 0.000 2.939 216 G HA2 0.052 4.008 3.960 -0.006 0.000 0.210 216 G HA3 0.052 4.008 3.960 -0.006 0.000 0.210 216 G C 0.413 175.335 174.900 0.037 0.000 1.160 216 G CA -0.344 44.777 45.100 0.036 0.000 0.770 216 G HN 0.060 nan 8.290 nan 0.000 0.543 217 L N 1.800 123.052 121.223 0.048 0.000 2.433 217 L HA 0.344 4.681 4.340 -0.006 0.000 0.275 217 L C -0.590 176.299 176.870 0.032 0.000 1.128 217 L CA -0.235 54.628 54.840 0.039 0.000 0.875 217 L CB 0.406 42.493 42.059 0.047 0.000 1.171 217 L HN -0.208 nan 8.230 nan 0.000 0.463 218 K N 7.480 127.894 120.400 0.023 0.000 2.389 218 K HA 0.571 4.887 4.320 -0.006 0.000 0.261 218 K C -1.169 175.443 176.600 0.020 0.000 1.014 218 K CA -0.188 56.112 56.287 0.023 0.000 0.920 218 K CB 1.285 33.795 32.500 0.018 0.000 1.149 218 K HN 0.585 nan 8.250 nan 0.000 0.444 219 L N 0.384 121.623 121.223 0.028 0.000 2.434 219 L HA 0.323 4.660 4.340 -0.006 0.000 0.260 219 L C 0.245 177.141 176.870 0.043 0.000 0.983 219 L CA -1.007 53.848 54.840 0.025 0.000 0.820 219 L CB 2.180 44.247 42.059 0.013 0.000 1.361 219 L HN 0.433 nan 8.230 nan 0.000 0.410 220 S N 1.688 117.412 115.700 0.040 0.000 2.552 220 S HA 0.027 4.493 4.470 -0.006 0.000 0.289 220 S C 0.758 175.412 174.600 0.090 0.000 1.304 220 S CA 0.254 58.490 58.200 0.060 0.000 1.063 220 S CB -0.179 63.047 63.200 0.044 0.000 0.848 220 S HN 0.794 nan 8.310 nan 0.000 0.499 221 N N 1.170 119.969 118.700 0.165 0.000 2.714 221 N HA -0.144 4.592 4.740 -0.006 0.000 0.250 221 N C -1.068 174.594 175.510 0.253 0.000 1.117 221 N CA 1.044 54.275 53.050 0.302 0.000 0.719 221 N CB -1.593 36.992 38.487 0.165 0.000 1.081 221 N HN 0.342 nan 8.380 nan 0.000 0.557 222 V N 0.179 120.219 119.914 0.210 0.000 2.448 222 V HA 0.638 4.755 4.120 -0.006 0.000 0.295 222 V C 0.411 176.622 176.094 0.195 0.000 1.025 222 V CA -0.744 61.659 62.300 0.172 0.000 0.859 222 V CB 2.376 34.245 31.823 0.077 0.000 0.988 222 V HN -0.073 nan 8.190 nan 0.000 0.431 223 V N 3.323 123.376 119.914 0.231 0.000 2.914 223 V HA 0.527 4.643 4.120 -0.006 0.000 0.314 223 V C -0.523 175.648 176.094 0.128 0.000 1.084 223 V CA -0.621 61.777 62.300 0.163 0.000 0.963 223 V CB 2.258 34.195 31.823 0.191 0.000 1.025 223 V HN 0.963 nan 8.190 nan 0.000 0.432 224 C N 3.632 122.980 119.300 0.081 0.000 2.369 224 C HA 0.803 5.259 4.460 -0.006 0.000 0.322 224 C C -0.273 174.736 174.990 0.033 0.000 1.258 224 C CA -0.234 58.821 59.018 0.061 0.000 1.487 224 C CB 0.647 28.418 27.740 0.051 0.000 2.165 224 C HN 0.712 nan 8.230 nan 0.000 0.483 225 V N 5.198 125.119 119.914 0.011 0.000 2.532 225 V HA 0.391 4.508 4.120 -0.006 0.000 0.295 225 V C -0.201 175.854 176.094 -0.064 0.000 1.041 225 V CA -0.122 62.168 62.300 -0.018 0.000 0.926 225 V CB 1.785 33.599 31.823 -0.016 0.000 0.992 225 V HN 0.844 nan 8.190 nan 0.000 0.457 226 D N 2.884 123.250 120.400 -0.057 0.000 2.329 226 D HA 0.506 5.142 4.640 -0.006 0.000 0.232 226 D C 0.519 176.766 176.300 -0.089 0.000 1.088 226 D CA -0.240 53.718 54.000 -0.070 0.000 0.835 226 D CB 2.037 42.815 40.800 -0.037 0.000 1.078 226 D HN 0.578 nan 8.370 nan 0.000 0.495 227 A N 4.344 127.081 122.820 -0.137 0.000 2.251 227 A HA 0.011 4.327 4.320 -0.006 0.000 0.209 227 A C 1.149 178.705 177.584 -0.047 0.000 1.187 227 A CA -0.004 51.962 52.037 -0.120 0.000 0.823 227 A CB -0.225 18.643 19.000 -0.221 0.000 0.846 227 A HN 0.499 nan 8.150 nan 0.000 0.486 228 K N 0.090 120.467 120.400 -0.039 0.000 2.484 228 K HA 0.257 4.573 4.320 -0.006 0.000 0.280 228 K C 1.102 177.697 176.600 -0.008 0.000 1.013 228 K CA 1.014 57.291 56.287 -0.017 0.000 1.029 228 K CB -0.174 32.316 32.500 -0.016 0.000 0.902 228 K HN 0.712 nan 8.250 nan 0.000 0.481 229 G N 3.153 111.954 108.800 0.001 0.000 2.213 229 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.236 229 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.236 229 G C 0.070 174.979 174.900 0.014 0.000 0.991 229 G CA 0.041 45.145 45.100 0.007 0.000 0.629 229 G HN 0.523 nan 8.290 nan 0.000 0.517 230 L N 2.579 123.813 121.223 0.017 0.000 2.439 230 L HA 0.341 4.678 4.340 -0.006 0.000 0.269 230 L C -1.312 175.581 176.870 0.038 0.000 1.179 230 L CA -1.694 53.163 54.840 0.029 0.000 0.828 230 L CB 0.384 42.463 42.059 0.034 0.000 1.106 230 L HN 0.000 nan 8.230 nan 0.000 0.467 231 P HA 0.142 nan 4.420 nan 0.000 0.268 231 P C -0.863 176.473 177.300 0.060 0.000 1.204 231 P CA 0.122 63.254 63.100 0.052 0.000 0.768 231 P CB 0.585 32.320 31.700 0.059 0.000 0.842 232 L N 2.577 123.834 121.223 0.056 0.000 2.334 232 L HA 0.431 4.767 4.340 -0.006 0.000 0.272 232 L C 1.179 178.099 176.870 0.083 0.000 1.020 232 L CA -1.126 53.748 54.840 0.057 0.000 0.812 232 L CB 1.213 43.291 42.059 0.032 0.000 1.264 232 L HN 0.264 nan 8.230 nan 0.000 0.439 233 K N -0.057 120.402 120.400 0.099 0.000 2.233 233 K HA 0.074 4.391 4.320 -0.006 0.000 0.239 233 K C 1.207 177.896 176.600 0.148 0.000 1.064 233 K CA 0.243 56.616 56.287 0.144 0.000 0.884 233 K CB 0.375 32.959 32.500 0.139 0.000 1.166 233 K HN 0.722 nan 8.250 nan 0.000 0.512 234 S N 0.224 116.043 115.700 0.199 0.000 2.447 234 S HA -0.135 4.332 4.470 -0.006 0.000 0.233 234 S C 1.224 175.915 174.600 0.151 0.000 1.006 234 S CA 1.413 59.714 58.200 0.168 0.000 0.957 234 S CB -0.445 62.867 63.200 0.186 0.000 0.773 234 S HN 0.721 nan 8.310 nan 0.000 0.507 235 D N 1.044 121.552 120.400 0.180 0.000 2.378 235 D HA -0.048 4.588 4.640 -0.006 0.000 0.227 235 D C 0.696 177.035 176.300 0.064 0.000 1.012 235 D CA 0.517 54.608 54.000 0.151 0.000 0.905 235 D CB -1.100 39.831 40.800 0.218 0.000 0.895 235 D HN 0.385 nan 8.370 nan 0.000 0.532 236 N N -1.751 116.977 118.700 0.048 0.000 2.741 236 N HA -0.216 4.521 4.740 -0.006 0.000 0.250 236 N C 0.167 175.643 175.510 -0.057 0.000 1.115 236 N CA 0.955 54.009 53.050 0.006 0.000 0.724 236 N CB -1.269 37.224 38.487 0.009 0.000 1.090 236 N HN 0.409 nan 8.380 nan 0.000 0.558 237 L N -1.713 119.437 121.223 -0.121 0.000 2.815 237 L HA 0.392 4.729 4.340 -0.006 0.000 0.241 237 L C -0.157 176.421 176.870 -0.488 0.000 1.047 237 L CA 0.653 55.296 54.840 -0.328 0.000 0.939 237 L CB 0.254 42.028 42.059 -0.476 0.000 1.490 237 L HN 0.293 nan 8.230 nan 0.000 0.510 238 H N 0.029 119.065 119.070 -0.057 0.000 2.472 238 H HA 0.568 5.121 4.556 -0.006 0.000 0.338 238 H C -0.607 174.693 175.328 -0.047 0.000 1.133 238 H CA -0.812 55.179 56.048 -0.094 0.000 1.216 238 H CB 1.259 30.933 29.762 -0.148 0.000 1.497 238 H HN -0.037 nan 8.280 nan 0.000 0.500 239 L N 2.515 123.783 121.223 0.074 0.000 2.456 239 L HA 0.095 4.431 4.340 -0.006 0.000 0.272 239 L C 1.010 177.918 176.870 0.063 0.000 1.189 239 L CA -0.370 54.514 54.840 0.073 0.000 0.846 239 L CB 0.392 42.509 42.059 0.097 0.000 1.111 239 L HN 0.782 nan 8.230 nan 0.000 0.475 240 T N -1.432 113.166 114.554 0.074 0.000 2.766 240 T HA 0.032 4.378 4.350 -0.006 0.000 0.295 240 T C 1.213 175.964 174.700 0.084 0.000 1.024 240 T CA -0.372 61.777 62.100 0.082 0.000 1.018 240 T CB 0.929 69.863 68.868 0.109 0.000 1.002 240 T HN 0.636 nan 8.240 nan 0.000 0.532 241 T N 0.991 115.610 114.554 0.108 0.000 2.684 241 T HA -0.102 4.244 4.350 -0.006 0.000 0.267 241 T C 1.878 176.642 174.700 0.108 0.000 1.036 241 T CA 1.946 64.122 62.100 0.126 0.000 1.148 241 T CB -0.500 68.479 68.868 0.185 0.000 0.863 241 T HN 0.757 nan 8.240 nan 0.000 0.436 242 E N 1.207 121.468 120.200 0.103 0.000 2.110 242 E HA 0.011 4.357 4.350 -0.006 0.000 0.193 242 E C 2.356 179.000 176.600 0.073 0.000 0.988 242 E CA 1.063 57.513 56.400 0.084 0.000 0.804 242 E CB -0.462 29.285 29.700 0.077 0.000 0.745 242 E HN 0.489 nan 8.360 nan 0.000 0.458 243 A N 0.788 123.653 122.820 0.074 0.000 1.933 243 A HA -0.241 4.076 4.320 -0.006 0.000 0.218 243 A C 2.053 179.680 177.584 0.071 0.000 1.175 243 A CA 1.323 53.401 52.037 0.068 0.000 0.628 243 A CB -0.339 18.704 19.000 0.072 0.000 0.814 243 A HN 0.112 nan 8.150 nan 0.000 0.444 244 Q N -0.372 119.474 119.800 0.077 0.000 2.119 244 Q HA -0.079 4.258 4.340 -0.006 0.000 0.201 244 Q C 2.359 178.403 176.000 0.073 0.000 0.972 244 Q CA 1.459 57.309 55.803 0.077 0.000 0.847 244 Q CB -0.634 28.142 28.738 0.064 0.000 0.903 244 Q HN 0.502 nan 8.270 nan 0.000 0.433 245 V N 1.183 121.141 119.914 0.072 0.000 2.287 245 V HA -0.299 3.818 4.120 -0.006 0.000 0.248 245 V C 2.499 178.628 176.094 0.058 0.000 1.053 245 V CA 2.190 64.530 62.300 0.066 0.000 1.027 245 V CB -0.630 31.232 31.823 0.064 0.000 0.646 245 V HN 0.413 nan 8.190 nan 0.000 0.447 246 Q N -0.730 119.101 119.800 0.053 0.000 2.084 246 Q HA -0.251 4.086 4.340 -0.006 0.000 0.202 246 Q C 2.229 178.254 176.000 0.042 0.000 0.978 246 Q CA 2.016 57.845 55.803 0.043 0.000 0.844 246 Q CB -0.198 28.561 28.738 0.036 0.000 0.898 246 Q HN 0.555 nan 8.270 nan 0.000 0.426 247 L N 0.168 121.418 121.223 0.045 0.000 2.046 247 L HA -0.027 4.310 4.340 -0.006 0.000 0.208 247 L C 2.101 179.009 176.870 0.064 0.000 1.077 247 L CA 2.368 57.228 54.840 0.034 0.000 0.747 247 L CB -1.065 41.011 42.059 0.028 0.000 0.896 247 L HN 0.273 nan 8.230 nan 0.000 0.432 248 G N -0.205 108.648 108.800 0.088 0.000 2.469 248 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.219 248 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.219 248 G C 1.578 176.563 174.900 0.142 0.000 1.150 248 G CA 1.288 46.473 45.100 0.142 0.000 0.763 248 G HN 0.461 nan 8.290 nan 0.000 0.561 249 L N 0.441 121.711 121.223 0.078 0.000 2.093 249 L HA -0.040 4.297 4.340 -0.006 0.000 0.208 249 L C 3.061 179.969 176.870 0.063 0.000 1.085 249 L CA 1.207 56.076 54.840 0.048 0.000 0.755 249 L CB -0.448 41.629 42.059 0.029 0.000 0.904 249 L HN 0.351 nan 8.230 nan 0.000 0.435 250 S N 0.215 115.956 115.700 0.068 0.000 2.368 250 S HA -0.085 4.382 4.470 -0.006 0.000 0.224 250 S C 2.027 176.693 174.600 0.110 0.000 1.029 250 S CA 0.897 59.135 58.200 0.063 0.000 0.988 250 S CB -0.136 63.084 63.200 0.032 0.000 0.838 250 S HN 0.278 nan 8.310 nan 0.000 0.462 251 L N 1.179 122.497 121.223 0.158 0.000 2.042 251 L HA -0.098 4.238 4.340 -0.006 0.000 0.210 251 L C 2.953 180.093 176.870 0.450 0.000 1.076 251 L CA 1.293 56.289 54.840 0.260 0.000 0.749 251 L CB -0.737 41.448 42.059 0.209 0.000 0.893 251 L HN 0.405 nan 8.230 nan 0.000 0.432 252 A N -0.461 122.581 122.820 0.370 0.000 1.883 252 A HA -0.308 4.009 4.320 -0.006 0.000 0.217 252 A C 2.265 179.924 177.584 0.125 0.000 1.186 252 A CA 2.046 54.124 52.037 0.068 0.000 0.624 252 A CB -0.624 18.264 19.000 -0.187 0.000 0.822 252 A HN 0.491 nan 8.150 nan 0.000 0.444 253 Q N -0.814 119.043 119.800 0.095 0.000 2.119 253 Q HA -0.062 4.274 4.340 -0.006 0.000 0.201 253 Q C 2.140 178.184 176.000 0.072 0.000 0.972 253 Q CA 1.426 57.263 55.803 0.058 0.000 0.847 253 Q CB -0.322 28.435 28.738 0.032 0.000 0.903 253 Q HN 0.620 nan 8.270 nan 0.000 0.433 254 A N -0.213 122.680 122.820 0.122 0.000 1.898 254 A HA -0.199 4.117 4.320 -0.006 0.000 0.216 254 A C 1.850 179.526 177.584 0.153 0.000 1.181 254 A CA 1.290 53.389 52.037 0.105 0.000 0.620 254 A CB -0.949 18.136 19.000 0.141 0.000 0.819 254 A HN 0.666 nan 8.150 nan 0.000 0.442 255 Y N 0.584 121.033 120.300 0.248 0.000 2.145 255 Y HA -0.150 4.396 4.550 -0.006 0.000 0.286 255 Y C 1.914 177.953 175.900 0.231 0.000 1.145 255 Y CA 1.951 60.287 58.100 0.393 0.000 1.148 255 Y CB -0.335 38.445 38.460 0.533 0.000 0.981 255 Y HN 0.200 nan 8.280 nan 0.000 0.507 256 L N -0.203 121.044 121.223 0.041 0.000 2.141 256 L HA -0.164 4.173 4.340 -0.006 0.000 0.209 256 L C 2.634 179.415 176.870 -0.148 0.000 1.094 256 L CA 1.468 56.261 54.840 -0.079 0.000 0.763 256 L CB -0.712 41.361 42.059 0.022 0.000 0.908 256 L HN 0.377 nan 8.230 nan 0.000 0.437 257 S N -1.341 114.278 115.700 -0.135 0.000 2.446 257 S HA -0.026 4.440 4.470 -0.006 0.000 0.225 257 S C 1.626 176.073 174.600 -0.255 0.000 1.016 257 S CA 0.466 58.576 58.200 -0.150 0.000 0.943 257 S CB -0.150 62.988 63.200 -0.104 0.000 0.786 257 S HN 0.421 nan 8.310 nan 0.000 0.508 258 N N 0.019 118.460 118.700 -0.431 0.000 2.432 258 N HA 0.234 4.970 4.740 -0.006 0.000 0.174 258 N C -0.049 174.931 175.510 -0.883 0.000 1.037 258 N CA 0.780 53.362 53.050 -0.780 0.000 0.892 258 N CB 0.120 37.848 38.487 -1.265 0.000 1.049 258 N HN 0.460 nan 8.380 nan 0.000 0.442 259 F N -0.175 119.613 119.950 -0.269 0.000 2.798 259 F HA 0.347 4.871 4.527 -0.006 0.000 0.328 259 F C 0.588 176.216 175.800 -0.286 0.000 1.098 259 F CA -0.746 57.088 58.000 -0.277 0.000 1.172 259 F CB 0.029 38.854 39.000 -0.292 0.000 1.072 259 F HN -0.143 nan 8.300 nan 0.000 0.555 260 C N 0.000 119.196 119.300 -0.174 0.000 2.653 260 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 260 C CA 0.000 58.969 59.018 -0.082 0.000 1.963 260 C CB 0.000 27.693 27.740 -0.079 0.000 2.134 260 C HN 0.000 nan 8.230 nan 0.000 0.568