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 1sfy_1_E DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.034 0.000 1.182 1 V CA 0.000 62.314 62.300 0.023 0.000 1.235 1 V CB 0.000 31.832 31.823 0.014 0.000 1.184 2 E N 1.357 121.585 120.200 0.047 0.000 2.259 2 E HA 0.590 4.940 4.350 -0.000 0.000 0.281 2 E C -0.099 176.535 176.600 0.056 0.000 1.037 2 E CA -0.351 56.092 56.400 0.071 0.000 0.854 2 E CB 1.512 31.285 29.700 0.122 0.000 1.051 2 E HN 0.597 nan 8.360 nan 0.000 0.409 3 T N 1.995 116.583 114.554 0.057 0.000 2.809 3 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 3 T C -0.242 174.496 174.700 0.064 0.000 0.992 3 T CA -0.840 61.284 62.100 0.040 0.000 0.957 3 T CB 0.893 69.764 68.868 0.006 0.000 0.942 3 T HN 0.605 nan 8.240 nan 0.000 0.439 4 I N 2.633 123.253 120.570 0.083 0.000 2.412 4 I HA 0.734 4.904 4.170 -0.000 0.000 0.296 4 I C -0.621 175.525 176.117 0.050 0.000 0.987 4 I CA -0.313 61.064 61.300 0.129 0.000 1.180 4 I CB 1.650 39.792 38.000 0.235 0.000 1.340 4 I HN 0.877 nan 8.210 nan 0.000 0.455 5 S N 7.221 122.939 115.700 0.030 0.000 2.543 5 S HA 0.705 5.175 4.470 -0.000 0.000 0.273 5 S C -1.288 173.259 174.600 -0.087 0.000 1.152 5 S CA -0.552 57.581 58.200 -0.112 0.000 0.910 5 S CB 1.217 64.340 63.200 -0.130 0.000 1.105 5 S HN 0.608 nan 8.310 nan 0.000 0.465 6 F N 0.962 120.726 119.950 -0.311 0.000 2.631 6 F HA 0.886 5.413 4.527 -0.000 0.000 0.308 6 F C -0.787 174.694 175.800 -0.531 0.000 1.097 6 F CA -0.777 56.935 58.000 -0.481 0.000 0.952 6 F CB 1.504 40.067 39.000 -0.729 0.000 1.307 6 F HN 0.537 nan 8.300 nan 0.000 0.450 7 S N 2.221 117.714 115.700 -0.345 0.000 2.649 7 S HA 0.706 5.176 4.470 -0.000 0.000 0.274 7 S C -2.139 172.227 174.600 -0.389 0.000 1.176 7 S CA -0.377 57.647 58.200 -0.293 0.000 0.988 7 S CB 0.346 63.437 63.200 -0.181 0.000 1.071 7 S HN 0.540 nan 8.310 nan 0.000 0.478 8 F N 3.345 123.354 119.950 0.099 0.000 2.347 8 F HA 0.411 4.938 4.527 -0.000 0.000 0.366 8 F C 1.524 177.246 175.800 -0.131 0.000 1.107 8 F CA -0.655 57.308 58.000 -0.060 0.000 1.058 8 F CB 1.654 40.524 39.000 -0.215 0.000 1.236 8 F HN 0.561 nan 8.300 nan 0.000 0.456 9 S N 1.534 117.275 115.700 0.069 0.000 2.423 9 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 9 S C 0.444 175.040 174.600 -0.007 0.000 1.014 9 S CA 1.044 59.266 58.200 0.038 0.000 0.965 9 S CB -0.380 62.843 63.200 0.038 0.000 0.785 9 S HN 0.808 nan 8.310 nan 0.000 0.495 10 E N -1.264 118.885 120.200 -0.086 0.000 2.437 10 E HA 0.479 4.829 4.350 -0.000 0.000 0.280 10 E C -1.659 174.732 176.600 -0.350 0.000 1.044 10 E CA -0.969 55.331 56.400 -0.167 0.000 0.826 10 E CB 0.452 30.167 29.700 0.025 0.000 1.358 10 E HN 0.011 nan 8.360 nan 0.000 0.459 11 F N 0.649 120.660 119.950 0.101 0.000 2.422 11 F HA 0.400 4.927 4.527 -0.000 0.000 0.333 11 F C 0.325 176.119 175.800 -0.010 0.000 1.095 11 F CA -0.588 57.400 58.000 -0.021 0.000 1.038 11 F CB 1.754 40.719 39.000 -0.058 0.000 1.156 11 F HN 0.474 nan 8.300 nan 0.000 0.483 12 E N 4.093 124.365 120.200 0.121 0.000 2.165 12 E HA 0.400 4.750 4.350 -0.000 0.000 0.266 12 E C -2.690 173.939 176.600 0.049 0.000 0.889 12 E CA -2.463 53.984 56.400 0.078 0.000 0.756 12 E CB 1.507 31.246 29.700 0.066 0.000 1.131 12 E HN 0.233 nan 8.360 nan 0.000 0.411 13 P HA 0.098 nan 4.420 nan 0.000 0.266 13 P C 0.313 177.616 177.300 0.005 0.000 1.195 13 P CA 0.837 63.947 63.100 0.016 0.000 0.768 13 P CB 0.705 32.416 31.700 0.018 0.000 0.838 14 G N 1.520 110.314 108.800 -0.011 0.000 2.162 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 14 G C 0.414 175.306 174.900 -0.014 0.000 0.976 14 G CA -0.282 44.810 45.100 -0.013 0.000 0.655 14 G HN 0.734 nan 8.290 nan 0.000 0.533 15 N N 0.840 119.530 118.700 -0.018 0.000 2.483 15 N HA 0.095 4.835 4.740 -0.000 0.000 0.264 15 N C 0.919 176.408 175.510 -0.035 0.000 1.197 15 N CA 0.482 53.524 53.050 -0.013 0.000 0.927 15 N CB 0.459 38.928 38.487 -0.030 0.000 1.065 15 N HN 0.237 nan 8.380 nan 0.000 0.461 16 D N 2.703 123.087 120.400 -0.025 0.000 2.183 16 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 16 D C 0.614 176.856 176.300 -0.098 0.000 0.969 16 D CA 0.955 54.923 54.000 -0.053 0.000 0.842 16 D CB 0.017 40.793 40.800 -0.040 0.000 0.957 16 D HN 0.650 nan 8.370 nan 0.000 0.484 17 N N 0.117 118.760 118.700 -0.094 0.000 2.521 17 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 17 N C -0.371 174.977 175.510 -0.269 0.000 1.146 17 N CA 0.009 52.919 53.050 -0.234 0.000 0.893 17 N CB 0.409 38.818 38.487 -0.130 0.000 0.975 17 N HN -0.004 nan 8.380 nan 0.000 0.451 18 L N 0.540 121.673 121.223 -0.150 0.000 2.356 18 L HA 0.284 4.624 4.340 -0.000 0.000 0.277 18 L C -0.253 176.557 176.870 -0.101 0.000 0.996 18 L CA -0.262 54.511 54.840 -0.112 0.000 0.822 18 L CB 1.927 43.914 42.059 -0.119 0.000 1.256 18 L HN -0.255 nan 8.230 nan 0.000 0.413 19 T N 4.714 119.220 114.554 -0.080 0.000 2.756 19 T HA 0.567 4.917 4.350 -0.000 0.000 0.290 19 T C -0.351 174.310 174.700 -0.065 0.000 0.985 19 T CA -0.385 61.672 62.100 -0.072 0.000 0.955 19 T CB 0.553 69.382 68.868 -0.065 0.000 0.930 19 T HN 0.075 nan 8.240 nan 0.000 0.451 20 L N 4.145 125.323 121.223 -0.075 0.000 2.289 20 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 20 L C 0.426 177.253 176.870 -0.072 0.000 1.049 20 L CA 0.060 54.849 54.840 -0.084 0.000 0.804 20 L CB 1.139 43.142 42.059 -0.093 0.000 1.195 20 L HN 0.590 nan 8.230 nan 0.000 0.428 21 Q N 1.155 120.911 119.800 -0.073 0.000 2.413 21 Q HA 0.708 5.048 4.340 -0.000 0.000 0.276 21 Q C 0.439 176.390 176.000 -0.082 0.000 1.099 21 Q CA -0.447 55.315 55.803 -0.070 0.000 0.814 21 Q CB 2.268 30.971 28.738 -0.059 0.000 1.379 21 Q HN 0.803 nan 8.270 nan 0.000 0.436 22 G N 1.065 109.816 108.800 -0.082 0.000 2.582 22 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.288 22 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.288 22 G C 0.670 175.519 174.900 -0.085 0.000 1.247 22 G CA 0.293 45.339 45.100 -0.090 0.000 0.972 22 G HN 0.865 nan 8.290 nan 0.000 0.557 23 A N -0.373 122.394 122.820 -0.088 0.000 2.121 23 A HA 0.437 4.757 4.320 -0.000 0.000 0.218 23 A C 1.945 179.483 177.584 -0.076 0.000 1.154 23 A CA 2.072 54.063 52.037 -0.076 0.000 0.679 23 A CB -0.669 18.288 19.000 -0.071 0.000 0.795 23 A HN 2.291 nan 8.150 nan 0.000 0.458 24 S N -0.718 114.927 115.700 -0.091 0.000 2.715 24 S HA 0.213 4.683 4.470 -0.000 0.000 0.318 24 S C -0.439 174.101 174.600 -0.099 0.000 1.242 24 S CA 0.508 58.643 58.200 -0.107 0.000 1.044 24 S CB -0.207 62.918 63.200 -0.124 0.000 0.760 24 S HN 0.659 nan 8.310 nan 0.000 0.501 25 L N 5.068 126.227 121.223 -0.107 0.000 2.556 25 L HA 0.633 4.973 4.340 -0.000 0.000 0.257 25 L C -1.491 175.319 176.870 -0.100 0.000 0.955 25 L CA -0.588 54.199 54.840 -0.088 0.000 0.850 25 L CB 1.619 43.644 42.059 -0.057 0.000 1.398 25 L HN 0.685 nan 8.230 nan 0.000 0.412 26 I N 2.601 123.124 120.570 -0.078 0.000 2.362 26 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 26 I C 0.317 176.433 176.117 -0.003 0.000 0.994 26 I CA -0.491 60.777 61.300 -0.053 0.000 1.158 26 I CB 2.046 40.022 38.000 -0.041 0.000 1.315 26 I HN 0.676 nan 8.210 nan 0.000 0.451 27 T N 2.010 116.579 114.554 0.024 0.000 2.828 27 T HA 0.158 4.508 4.350 -0.000 0.000 0.290 27 T C 0.928 175.662 174.700 0.057 0.000 1.019 27 T CA -0.582 61.542 62.100 0.040 0.000 1.031 27 T CB 1.130 70.031 68.868 0.054 0.000 1.001 27 T HN 0.648 nan 8.240 nan 0.000 0.531 28 Q N 1.008 120.838 119.800 0.050 0.000 2.291 28 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 28 Q C 2.155 178.195 176.000 0.067 0.000 0.970 28 Q CA 1.308 57.142 55.803 0.052 0.000 0.876 28 Q CB -0.430 28.332 28.738 0.039 0.000 0.935 28 Q HN 0.880 nan 8.270 nan 0.000 0.455 29 S N -0.152 115.595 115.700 0.078 0.000 2.607 29 S HA 0.233 4.703 4.470 -0.000 0.000 0.224 29 S C 1.392 176.066 174.600 0.124 0.000 0.969 29 S CA 0.346 58.602 58.200 0.093 0.000 0.927 29 S CB 0.129 63.387 63.200 0.097 0.000 0.772 29 S HN 0.590 nan 8.310 nan 0.000 0.533 30 G N 0.220 109.101 108.800 0.136 0.000 2.141 30 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 30 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 30 G C 0.034 175.107 174.900 0.288 0.000 0.984 30 G CA 0.064 45.275 45.100 0.185 0.000 0.660 30 G HN 1.523 nan 8.290 nan 0.000 0.525 31 V N -0.386 119.672 119.914 0.240 0.000 2.547 31 V HA 0.876 4.996 4.120 -0.000 0.000 0.299 31 V C 0.201 176.340 176.094 0.075 0.000 1.040 31 V CA -1.186 61.252 62.300 0.230 0.000 0.913 31 V CB 1.763 33.669 31.823 0.138 0.000 0.992 31 V HN 0.963 nan 8.190 nan 0.000 0.449 32 L N 5.736 126.920 121.223 -0.065 0.000 2.261 32 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 32 L C 0.087 176.820 176.870 -0.228 0.000 1.059 32 L CA 0.390 55.033 54.840 -0.329 0.000 0.816 32 L CB 0.830 42.368 42.059 -0.868 0.000 1.191 32 L HN 0.842 nan 8.230 nan 0.000 0.431 33 Q N 5.378 125.087 119.800 -0.151 0.000 2.421 33 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 33 Q C 0.822 176.768 176.000 -0.091 0.000 1.024 33 Q CA -0.263 55.486 55.803 -0.091 0.000 0.891 33 Q CB 1.456 30.169 28.738 -0.042 0.000 1.222 33 Q HN 0.806 nan 8.270 nan 0.000 0.483 34 L N 0.907 122.080 121.223 -0.083 0.000 2.017 34 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 34 L C 1.258 178.097 176.870 -0.052 0.000 1.073 34 L CA 1.140 55.923 54.840 -0.094 0.000 0.745 34 L CB -0.322 41.671 42.059 -0.111 0.000 0.894 34 L HN 0.582 nan 8.230 nan 0.000 0.432 35 T N -2.766 111.808 114.554 0.033 0.000 2.918 35 T HA 0.277 4.627 4.350 -0.000 0.000 0.286 35 T C -0.272 174.456 174.700 0.047 0.000 1.026 35 T CA -0.941 61.191 62.100 0.052 0.000 1.031 35 T CB 2.262 71.233 68.868 0.173 0.000 1.046 35 T HN -0.034 nan 8.240 nan 0.000 0.479 36 K N 1.327 121.741 120.400 0.023 0.000 2.485 36 K HA 0.253 4.573 4.320 -0.000 0.000 0.277 36 K C -0.888 175.740 176.600 0.047 0.000 0.990 36 K CA -0.164 56.133 56.287 0.016 0.000 0.994 36 K CB 0.129 32.621 32.500 -0.013 0.000 0.906 36 K HN 0.601 nan 8.250 nan 0.000 0.488 37 I N 4.468 125.061 120.570 0.038 0.000 2.436 37 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 37 I C 0.032 176.177 176.117 0.047 0.000 1.010 37 I CA -1.027 60.304 61.300 0.053 0.000 1.098 37 I CB 1.726 39.752 38.000 0.044 0.000 1.266 37 I HN 0.694 nan 8.210 nan 0.000 0.434 38 N N 3.711 122.450 118.700 0.065 0.000 2.288 38 N HA -0.011 4.729 4.740 -0.000 0.000 0.237 38 N C 0.758 176.296 175.510 0.047 0.000 1.311 38 N CA -0.146 52.939 53.050 0.059 0.000 0.909 38 N CB 0.480 39.018 38.487 0.086 0.000 1.167 38 N HN 0.551 nan 8.380 nan 0.000 0.476 39 Q N 0.577 120.401 119.800 0.041 0.000 2.226 39 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 39 Q C 0.759 176.781 176.000 0.037 0.000 0.975 39 Q CA 1.278 57.101 55.803 0.034 0.000 0.866 39 Q CB -0.190 28.566 28.738 0.030 0.000 0.915 39 Q HN 0.593 nan 8.270 nan 0.000 0.440 40 N N -1.275 117.453 118.700 0.047 0.000 2.370 40 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 40 N C 0.748 176.282 175.510 0.040 0.000 1.156 40 N CA 0.820 53.897 53.050 0.045 0.000 0.839 40 N CB 0.109 38.630 38.487 0.057 0.000 0.989 40 N HN 0.267 nan 8.380 nan 0.000 0.468 41 G N 0.049 108.873 108.800 0.040 0.000 2.189 41 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 41 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 41 G C -0.044 174.876 174.900 0.033 0.000 0.975 41 G CA 0.650 45.771 45.100 0.034 0.000 0.644 41 G HN 0.408 nan 8.290 nan 0.000 0.537 42 M N 1.683 121.314 119.600 0.051 0.000 2.423 42 M HA 0.380 4.860 4.480 -0.000 0.000 0.335 42 M C -2.119 174.256 176.300 0.124 0.000 1.177 42 M CA -2.118 53.214 55.300 0.054 0.000 1.038 42 M CB 1.471 34.103 32.600 0.053 0.000 1.641 42 M HN -0.092 nan 8.290 nan 0.000 0.455 43 P HA 0.083 nan 4.420 nan 0.000 0.264 43 P C -1.120 176.349 177.300 0.281 0.000 1.193 43 P CA 0.040 63.256 63.100 0.193 0.000 0.763 43 P CB 0.362 32.172 31.700 0.184 0.000 0.810 44 A N 5.309 128.249 122.820 0.200 0.000 2.304 44 A HA 0.576 4.896 4.320 -0.000 0.000 0.301 44 A C 0.223 177.935 177.584 0.213 0.000 1.132 44 A CA -0.818 51.331 52.037 0.187 0.000 0.819 44 A CB 0.366 19.397 19.000 0.053 0.000 1.094 44 A HN 0.668 nan 8.150 nan 0.000 0.492 45 W N 0.510 121.839 121.300 0.048 0.000 2.166 45 W HA 0.491 5.151 4.660 -0.000 0.000 0.364 45 W C -0.379 176.178 176.519 0.064 0.000 1.344 45 W CA -0.297 57.074 57.345 0.044 0.000 1.471 45 W CB -0.398 29.053 29.460 -0.016 0.000 1.220 45 W HN 0.806 nan 8.180 nan 0.000 0.666 46 D N 0.536 121.037 120.400 0.168 0.000 2.697 46 D HA -0.216 4.424 4.640 -0.000 0.000 0.238 46 D C -0.971 175.249 176.300 -0.132 0.000 1.152 46 D CA 1.400 55.397 54.000 -0.005 0.000 0.666 46 D CB -1.019 39.559 40.800 -0.370 0.000 1.037 46 D HN 0.568 nan 8.370 nan 0.000 0.423 47 S N -0.379 115.293 115.700 -0.047 0.000 2.526 47 S HA 0.831 5.301 4.470 -0.000 0.000 0.293 47 S C -0.737 173.806 174.600 -0.095 0.000 1.092 47 S CA -0.136 58.015 58.200 -0.082 0.000 0.980 47 S CB 1.860 65.038 63.200 -0.035 0.000 1.048 47 S HN 0.165 nan 8.310 nan 0.000 0.483 48 T N 2.425 116.902 114.554 -0.128 0.000 2.971 48 T HA 0.744 5.094 4.350 -0.000 0.000 0.304 48 T C -0.400 174.219 174.700 -0.134 0.000 1.038 48 T CA -0.677 61.332 62.100 -0.152 0.000 1.007 48 T CB 1.566 70.319 68.868 -0.191 0.000 1.055 48 T HN 0.919 nan 8.240 nan 0.000 0.451 49 G N 1.994 110.709 108.800 -0.141 0.000 2.733 49 G HA2 0.756 4.716 3.960 -0.000 0.000 0.297 49 G HA3 0.756 4.716 3.960 -0.000 0.000 0.297 49 G C -1.592 173.228 174.900 -0.134 0.000 1.422 49 G CA -0.907 44.117 45.100 -0.126 0.000 0.942 49 G HN 0.642 nan 8.290 nan 0.000 0.510 50 R N -0.105 120.329 120.500 -0.110 0.000 2.799 50 R HA 0.809 5.149 4.340 -0.000 0.000 0.270 50 R C -1.397 174.855 176.300 -0.081 0.000 1.010 50 R CA -0.932 55.121 56.100 -0.078 0.000 0.916 50 R CB 2.495 32.785 30.300 -0.018 0.000 1.228 50 R HN 0.474 nan 8.270 nan 0.000 0.469 51 T N 1.767 116.273 114.554 -0.078 0.000 2.971 51 T HA 0.510 4.860 4.350 -0.000 0.000 0.304 51 T C -1.287 173.411 174.700 -0.004 0.000 1.038 51 T CA -0.641 61.413 62.100 -0.076 0.000 1.007 51 T CB 1.369 70.143 68.868 -0.157 0.000 1.055 51 T HN 0.129 nan 8.240 nan 0.000 0.451 52 L N 2.365 123.614 121.223 0.043 0.000 2.370 52 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 52 L C -0.701 176.242 176.870 0.122 0.000 1.002 52 L CA -1.013 53.870 54.840 0.072 0.000 0.818 52 L CB 1.035 43.096 42.059 0.003 0.000 1.325 52 L HN 0.624 nan 8.230 nan 0.000 0.418 53 Y N 1.191 121.485 120.300 -0.009 0.000 2.377 53 Y HA 0.342 4.892 4.550 -0.000 0.000 0.330 53 Y C 1.210 177.053 175.900 -0.094 0.000 1.108 53 Y CA -0.038 57.967 58.100 -0.160 0.000 1.308 53 Y CB 1.477 39.764 38.460 -0.288 0.000 1.216 53 Y HN 0.767 nan 8.280 nan 0.000 0.518 54 A N 5.548 128.038 122.820 -0.550 0.000 2.131 54 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 54 A C 0.753 178.148 177.584 -0.315 0.000 1.158 54 A CA 1.033 52.841 52.037 -0.382 0.000 0.665 54 A CB -0.452 18.329 19.000 -0.364 0.000 0.795 54 A HN 0.676 nan 8.150 nan 0.000 0.460 55 K N 0.784 120.948 120.400 -0.393 0.000 2.206 55 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 55 K C -2.844 173.849 176.600 0.155 0.000 0.967 55 K CA -2.201 54.051 56.287 -0.059 0.000 0.844 55 K CB 1.648 34.176 32.500 0.046 0.000 1.099 55 K HN 0.112 nan 8.250 nan 0.000 0.441 56 P HA 0.046 nan 4.420 nan 0.000 0.274 56 P C -0.652 176.885 177.300 0.395 0.000 1.231 56 P CA -0.499 62.746 63.100 0.242 0.000 0.790 56 P CB 1.115 32.941 31.700 0.209 0.000 0.951 57 V N 1.110 121.225 119.914 0.334 0.000 2.555 57 V HA 0.344 4.464 4.120 -0.000 0.000 0.302 57 V C -0.407 175.734 176.094 0.078 0.000 1.038 57 V CA -0.839 61.620 62.300 0.265 0.000 0.887 57 V CB 1.111 33.056 31.823 0.205 0.000 0.991 57 V HN 0.627 nan 8.190 nan 0.000 0.434 58 H N 4.157 122.978 119.070 -0.414 0.000 3.004 58 H HA 0.317 4.873 4.556 -0.000 0.000 0.267 58 H C 0.606 175.702 175.328 -0.387 0.000 1.165 58 H CA -0.375 55.064 56.048 -1.014 0.000 1.450 58 H CB 1.416 30.433 29.762 -1.242 0.000 1.488 58 H HN 0.791 nan 8.280 nan 0.000 0.478 59 I N 6.327 126.821 120.570 -0.127 0.000 2.852 59 I HA -0.010 4.160 4.170 -0.000 0.000 0.264 59 I C -0.185 176.024 176.117 0.153 0.000 1.179 59 I CA 0.436 61.775 61.300 0.065 0.000 1.480 59 I CB 0.252 38.326 38.000 0.123 0.000 1.111 59 I HN 0.558 nan 8.210 nan 0.000 0.441 60 W N -0.698 120.451 121.300 -0.253 0.000 3.153 60 W HA 0.408 5.068 4.660 -0.000 0.000 0.316 60 W C -1.993 174.353 176.519 -0.287 0.000 1.255 60 W CA -1.324 55.884 57.345 -0.228 0.000 1.192 60 W CB 0.405 29.831 29.460 -0.058 0.000 1.400 60 W HN -0.143 nan 8.180 nan 0.000 0.568 61 D N 2.484 122.787 120.400 -0.162 0.000 2.408 61 D HA 0.301 4.941 4.640 -0.000 0.000 0.243 61 D C 0.882 177.125 176.300 -0.096 0.000 1.075 61 D CA -0.456 53.396 54.000 -0.246 0.000 0.832 61 D CB 1.815 42.523 40.800 -0.153 0.000 1.162 61 D HN 0.408 nan 8.370 nan 0.000 0.515 62 M N 2.449 121.843 119.600 -0.344 0.000 2.229 62 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 62 M C 1.064 177.399 176.300 0.059 0.000 1.063 62 M CA 1.345 56.591 55.300 -0.090 0.000 1.114 62 M CB 0.192 32.668 32.600 -0.207 0.000 1.387 62 M HN 0.435 nan 8.290 nan 0.000 0.420 63 T N -0.249 114.316 114.554 0.019 0.000 2.701 63 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 63 T C 1.661 176.397 174.700 0.061 0.000 1.040 63 T CA 2.111 64.237 62.100 0.044 0.000 1.147 63 T CB -0.481 68.410 68.868 0.039 0.000 0.865 63 T HN 0.613 nan 8.240 nan 0.000 0.426 64 T N -1.418 113.172 114.554 0.060 0.000 3.065 64 T HA 0.383 4.733 4.350 -0.000 0.000 0.252 64 T C 1.810 176.563 174.700 0.089 0.000 1.099 64 T CA 0.816 62.953 62.100 0.062 0.000 1.063 64 T CB -0.097 68.797 68.868 0.044 0.000 0.948 64 T HN 0.534 nan 8.240 nan 0.000 0.506 65 G N 2.010 110.896 108.800 0.143 0.000 2.155 65 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 65 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 65 G C 0.248 175.252 174.900 0.174 0.000 0.983 65 G CA 0.546 45.762 45.100 0.194 0.000 0.676 65 G HN 1.164 nan 8.290 nan 0.000 0.528 66 T N -2.111 112.529 114.554 0.144 0.000 2.909 66 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 66 T C 0.241 175.037 174.700 0.161 0.000 1.005 66 T CA -0.113 62.051 62.100 0.106 0.000 1.084 66 T CB 2.517 71.412 68.868 0.045 0.000 0.975 66 T HN 1.718 nan 8.240 nan 0.000 0.509 67 V N 0.166 120.161 119.914 0.134 0.000 2.680 67 V HA 0.891 5.011 4.120 -0.000 0.000 0.309 67 V C -0.077 176.111 176.094 0.157 0.000 1.052 67 V CA -1.036 61.375 62.300 0.185 0.000 0.908 67 V CB 1.082 33.015 31.823 0.183 0.000 1.001 67 V HN 1.411 nan 8.190 nan 0.000 0.431 68 A N 3.971 126.908 122.820 0.195 0.000 2.322 68 A HA 0.774 5.094 4.320 -0.000 0.000 0.269 68 A C 0.404 178.171 177.584 0.305 0.000 1.094 68 A CA -0.260 51.892 52.037 0.192 0.000 0.807 68 A CB 0.673 19.773 19.000 0.167 0.000 1.047 68 A HN 1.154 nan 8.150 nan 0.000 0.487 69 S N 0.153 115.964 115.700 0.185 0.000 2.525 69 S HA 0.754 5.224 4.470 -0.000 0.000 0.290 69 S C -0.701 173.995 174.600 0.161 0.000 1.152 69 S CA -0.248 58.018 58.200 0.110 0.000 1.072 69 S CB 0.470 63.649 63.200 -0.034 0.000 1.027 69 S HN 0.723 nan 8.310 nan 0.000 0.500 70 F N 0.021 120.010 119.950 0.066 0.000 2.664 70 F HA 0.831 5.358 4.527 -0.000 0.000 0.317 70 F C -0.725 174.986 175.800 -0.150 0.000 1.108 70 F CA -0.990 56.938 58.000 -0.120 0.000 0.957 70 F CB 1.350 40.311 39.000 -0.064 0.000 1.365 70 F HN 0.477 nan 8.300 nan 0.000 0.475 71 E N 0.464 120.607 120.200 -0.096 0.000 2.335 71 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 71 E C -1.955 174.554 176.600 -0.152 0.000 0.918 71 E CA -0.620 55.703 56.400 -0.128 0.000 0.765 71 E CB 2.597 32.181 29.700 -0.194 0.000 1.218 71 E HN 0.912 nan 8.360 nan 0.000 0.425 72 T N 2.736 117.287 114.554 -0.004 0.000 2.912 72 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 72 T C -1.379 173.378 174.700 0.095 0.000 1.052 72 T CA -0.529 61.631 62.100 0.101 0.000 0.996 72 T CB 0.974 69.962 68.868 0.199 0.000 1.070 72 T HN 0.431 nan 8.240 nan 0.000 0.465 73 R N 2.500 123.130 120.500 0.218 0.000 2.621 73 R HA 0.744 5.084 4.340 -0.000 0.000 0.284 73 R C -1.381 175.189 176.300 0.451 0.000 0.998 73 R CA -0.737 55.457 56.100 0.156 0.000 0.895 73 R CB 1.692 32.022 30.300 0.049 0.000 1.195 73 R HN 0.649 nan 8.270 nan 0.000 0.450 74 F N -1.272 118.811 119.950 0.221 0.000 2.693 74 F HA 0.680 5.207 4.527 -0.000 0.000 0.309 74 F C -1.079 174.849 175.800 0.213 0.000 1.129 74 F CA -1.064 57.103 58.000 0.279 0.000 0.948 74 F CB 1.656 40.789 39.000 0.222 0.000 1.315 74 F HN 0.396 nan 8.300 nan 0.000 0.447 75 S N 1.557 117.543 115.700 0.477 0.000 2.521 75 S HA 0.896 5.366 4.470 -0.000 0.000 0.295 75 S C -1.200 173.727 174.600 0.546 0.000 1.098 75 S CA -0.572 57.824 58.200 0.327 0.000 0.999 75 S CB 1.809 65.138 63.200 0.216 0.000 1.034 75 S HN 1.269 nan 8.310 nan 0.000 0.483 76 F N -0.619 119.488 119.950 0.260 0.000 2.726 76 F HA 0.931 5.458 4.527 -0.000 0.000 0.324 76 F C -0.859 175.109 175.800 0.279 0.000 1.140 76 F CA -0.840 57.303 58.000 0.237 0.000 0.964 76 F CB 1.180 40.263 39.000 0.139 0.000 1.399 76 F HN 0.802 nan 8.300 nan 0.000 0.491 77 S N 0.663 116.563 115.700 0.332 0.000 2.546 77 S HA 0.790 5.260 4.470 -0.000 0.000 0.272 77 S C -1.538 173.252 174.600 0.315 0.000 1.140 77 S CA -0.660 57.681 58.200 0.235 0.000 0.920 77 S CB 1.454 64.856 63.200 0.337 0.000 1.083 77 S HN 0.810 nan 8.310 nan 0.000 0.476 78 I N 1.885 122.621 120.570 0.277 0.000 2.418 78 I HA 0.444 4.613 4.170 -0.000 0.000 0.287 78 I C -0.275 175.908 176.117 0.109 0.000 1.008 78 I CA -0.306 61.106 61.300 0.186 0.000 1.104 78 I CB 1.857 40.022 38.000 0.275 0.000 1.264 78 I HN 0.772 nan 8.210 nan 0.000 0.438 79 E N 6.296 126.519 120.200 0.038 0.000 2.158 79 E HA 0.342 4.692 4.350 -0.000 0.000 0.271 79 E C -1.098 175.499 176.600 -0.005 0.000 0.911 79 E CA -0.599 55.813 56.400 0.021 0.000 0.767 79 E CB 1.307 31.014 29.700 0.013 0.000 1.120 79 E HN 0.511 nan 8.360 nan 0.000 0.405 80 Q N 5.316 125.118 119.800 0.003 0.000 2.560 80 Q HA 0.205 4.545 4.340 -0.000 0.000 0.238 80 Q C -1.757 174.217 176.000 -0.043 0.000 1.079 80 Q CA -1.624 54.188 55.803 0.015 0.000 0.866 80 Q CB 1.415 30.183 28.738 0.051 0.000 1.153 80 Q HN 0.474 nan 8.270 nan 0.000 0.530 81 P HA -0.134 nan 4.420 nan 0.000 0.227 81 P C -0.448 176.663 177.300 -0.316 0.000 1.161 81 P CA 0.696 63.621 63.100 -0.291 0.000 0.788 81 P CB 0.335 31.771 31.700 -0.441 0.000 0.822 82 Y N -0.493 119.819 120.300 0.019 0.000 2.299 82 Y HA 0.179 4.729 4.550 -0.000 0.000 0.326 82 Y C 2.257 178.161 175.900 0.006 0.000 1.164 82 Y CA -0.173 57.933 58.100 0.011 0.000 1.234 82 Y CB 0.547 39.012 38.460 0.008 0.000 1.219 82 Y HN -0.302 nan 8.280 nan 0.000 0.497 83 T N 1.846 116.496 114.554 0.159 0.000 2.904 83 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 83 T C 0.855 175.602 174.700 0.079 0.000 1.059 83 T CA 1.534 63.685 62.100 0.085 0.000 1.137 83 T CB -0.143 68.767 68.868 0.070 0.000 0.879 83 T HN 0.770 nan 8.240 nan 0.000 0.467 84 R N 0.844 121.398 120.500 0.091 0.000 2.709 84 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 84 R C -3.088 173.199 176.300 -0.022 0.000 1.038 84 R CA -1.441 54.680 56.100 0.035 0.000 0.872 84 R CB -0.543 29.762 30.300 0.007 0.000 1.259 84 R HN 0.056 nan 8.270 nan 0.000 0.473 85 P HA 0.450 nan 4.420 nan 0.000 0.302 85 P C -0.468 176.848 177.300 0.027 0.000 1.301 85 P CA -0.534 62.545 63.100 -0.035 0.000 0.745 85 P CB 0.294 31.944 31.700 -0.083 0.000 1.331 86 L N 1.324 122.588 121.223 0.067 0.000 2.490 86 L HA 0.198 4.538 4.340 -0.000 0.000 0.274 86 L C -1.605 175.363 176.870 0.163 0.000 1.201 86 L CA -1.082 53.838 54.840 0.134 0.000 0.869 86 L CB -1.261 40.920 42.059 0.205 0.000 1.123 86 L HN 0.349 nan 8.230 nan 0.000 0.484 87 P HA 0.441 nan 4.420 nan 0.000 0.274 87 P C -1.317 176.122 177.300 0.232 0.000 1.237 87 P CA -0.426 62.784 63.100 0.184 0.000 0.793 87 P CB 1.464 33.264 31.700 0.166 0.000 0.977 88 A N 0.725 123.658 122.820 0.189 0.000 2.586 88 A HA 0.410 4.730 4.320 -0.000 0.000 0.291 88 A C -0.228 177.500 177.584 0.239 0.000 1.062 88 A CA -0.448 51.698 52.037 0.182 0.000 0.666 88 A CB 0.634 19.585 19.000 -0.083 0.000 1.281 88 A HN 0.469 nan 8.150 nan 0.000 0.421 89 D N -0.474 120.074 120.400 0.246 0.000 2.469 89 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 89 D C 0.804 177.237 176.300 0.222 0.000 1.087 89 D CA 1.593 55.713 54.000 0.199 0.000 0.876 89 D CB 1.468 42.347 40.800 0.131 0.000 1.160 89 D HN 1.451 nan 8.370 nan 0.000 0.497 90 G N 0.805 109.758 108.800 0.254 0.000 2.347 90 G HA2 0.237 4.197 3.960 -0.000 0.000 0.341 90 G HA3 0.237 4.197 3.960 -0.000 0.000 0.341 90 G C -1.857 173.035 174.900 -0.014 0.000 1.287 90 G CA -0.487 44.763 45.100 0.249 0.000 0.984 90 G HN 0.156 nan 8.290 nan 0.000 0.526 91 L N -2.301 118.974 121.223 0.087 0.000 2.376 91 L HA 1.003 5.343 4.340 -0.000 0.000 0.258 91 L C -0.057 176.876 176.870 0.105 0.000 1.013 91 L CA -1.431 53.391 54.840 -0.030 0.000 0.822 91 L CB 1.805 43.804 42.059 -0.100 0.000 1.388 91 L HN 1.420 nan 8.230 nan 0.000 0.413 92 V N -0.710 119.234 119.914 0.049 0.000 3.049 92 V HA 0.610 4.730 4.120 -0.000 0.000 0.309 92 V C -1.025 175.167 176.094 0.164 0.000 1.148 92 V CA -0.515 61.878 62.300 0.156 0.000 0.990 92 V CB 1.681 33.547 31.823 0.072 0.000 1.039 92 V HN 0.900 nan 8.190 nan 0.000 0.430 93 F N 5.389 125.425 119.950 0.143 0.000 2.415 93 F HA 0.894 5.421 4.527 -0.000 0.000 0.348 93 F C -0.897 175.017 175.800 0.190 0.000 1.119 93 F CA -1.317 56.712 58.000 0.047 0.000 1.069 93 F CB 1.286 40.399 39.000 0.188 0.000 1.124 93 F HN 0.618 nan 8.300 nan 0.000 0.472 94 F N 4.316 123.700 119.950 -0.944 0.000 2.643 94 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 94 F C -1.812 173.546 175.800 -0.738 0.000 1.096 94 F CA -1.772 55.807 58.000 -0.702 0.000 0.953 94 F CB 1.658 40.410 39.000 -0.412 0.000 1.345 94 F HN 0.366 nan 8.300 nan 0.000 0.468 95 M N 1.627 121.023 119.600 -0.340 0.000 2.393 95 M HA 0.761 5.241 4.480 -0.000 0.000 0.299 95 M C -0.345 175.949 176.300 -0.009 0.000 1.103 95 M CA -0.474 54.657 55.300 -0.280 0.000 0.910 95 M CB 2.361 34.818 32.600 -0.238 0.000 1.659 95 M HN 1.129 nan 8.290 nan 0.000 0.445 96 G N 1.890 110.705 108.800 0.024 0.000 2.554 96 G HA2 0.624 4.584 3.960 -0.000 0.000 0.306 96 G HA3 0.624 4.584 3.960 -0.000 0.000 0.306 96 G C -3.455 171.500 174.900 0.092 0.000 1.320 96 G CA -0.970 44.187 45.100 0.095 0.000 0.800 96 G HN 0.309 nan 8.290 nan 0.000 0.481 97 P HA 0.189 nan 4.420 nan 0.000 0.264 97 P C 0.753 178.098 177.300 0.075 0.000 1.183 97 P CA 0.216 63.373 63.100 0.094 0.000 0.763 97 P CB 0.408 32.157 31.700 0.082 0.000 0.807 98 T N -0.513 114.084 114.554 0.073 0.000 2.855 98 T HA 0.330 4.680 4.350 -0.000 0.000 0.314 98 T C 0.857 175.570 174.700 0.021 0.000 1.077 98 T CA 0.050 62.178 62.100 0.047 0.000 1.095 98 T CB -0.409 68.484 68.868 0.040 0.000 0.987 98 T HN 0.668 nan 8.240 nan 0.000 0.546 99 K N -0.721 119.682 120.400 0.005 0.000 3.077 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.264 99 K C 0.419 177.018 176.600 -0.001 0.000 1.008 99 K CA 1.112 57.394 56.287 -0.009 0.000 0.740 99 K CB -2.903 29.582 32.500 -0.025 0.000 1.273 99 K HN 1.793 nan 8.250 nan 0.000 0.477 100 S N -0.441 115.270 115.700 0.019 0.000 2.632 100 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 100 S C 0.053 174.651 174.600 -0.002 0.000 1.260 100 S CA -0.807 57.402 58.200 0.015 0.000 1.010 100 S CB 1.760 64.985 63.200 0.042 0.000 0.965 100 S HN 0.438 nan 8.310 nan 0.000 0.534 101 K N 0.631 121.014 120.400 -0.028 0.000 2.295 101 K HA 0.563 4.883 4.320 -0.000 0.000 0.239 101 K C -2.928 173.623 176.600 -0.082 0.000 0.991 101 K CA -2.353 53.906 56.287 -0.047 0.000 0.845 101 K CB 0.721 33.192 32.500 -0.048 0.000 1.197 101 K HN 0.406 nan 8.250 nan 0.000 0.441 102 P HA 0.011 nan 4.420 nan 0.000 0.265 102 P C -0.699 176.514 177.300 -0.145 0.000 1.193 102 P CA 0.312 63.326 63.100 -0.145 0.000 0.765 102 P CB 0.605 32.227 31.700 -0.131 0.000 0.823 103 A N 3.408 126.116 122.820 -0.186 0.000 3.204 103 A HA 0.295 4.615 4.320 -0.000 0.000 0.197 103 A C 0.146 177.651 177.584 -0.132 0.000 1.915 103 A CA -0.094 51.855 52.037 -0.148 0.000 0.878 103 A CB -0.102 18.791 19.000 -0.178 0.000 1.868 103 A HN 0.448 nan 8.150 nan 0.000 0.685 104 Q N -0.126 119.612 119.800 -0.103 0.000 2.373 104 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 104 Q C 0.576 176.561 176.000 -0.024 0.000 0.980 104 Q CA 0.598 56.368 55.803 -0.055 0.000 0.882 104 Q CB 0.890 29.598 28.738 -0.049 0.000 1.249 104 Q HN 0.793 nan 8.270 nan 0.000 0.438 105 G N 0.563 109.261 108.800 -0.170 0.000 2.582 105 G HA2 0.308 4.268 3.960 -0.000 0.000 0.232 105 G HA3 0.308 4.268 3.960 -0.000 0.000 0.232 105 G C -0.652 174.167 174.900 -0.135 0.000 1.458 105 G CA -0.153 44.770 45.100 -0.294 0.000 1.062 105 G HN 0.629 nan 8.290 nan 0.000 0.566 106 Y N -1.484 118.846 120.300 0.051 0.000 2.896 106 Y HA -0.315 4.235 4.550 -0.000 0.000 0.466 106 Y C 2.419 178.328 175.900 0.014 0.000 1.196 106 Y CA 0.811 58.921 58.100 0.016 0.000 2.514 106 Y CB -1.671 36.800 38.460 0.019 0.000 1.231 106 Y HN 0.806 nan 8.280 nan 0.000 0.632 107 G N -1.272 107.637 108.800 0.183 0.000 2.501 107 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 107 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 107 G C 0.866 175.848 174.900 0.138 0.000 1.114 107 G CA 1.298 46.504 45.100 0.177 0.000 0.757 107 G HN 0.559 nan 8.290 nan 0.000 0.559 108 Y N -0.289 120.197 120.300 0.310 0.000 2.490 108 Y HA 0.329 4.879 4.550 -0.000 0.000 0.281 108 Y C 1.720 177.653 175.900 0.055 0.000 1.174 108 Y CA -0.709 57.486 58.100 0.158 0.000 1.295 108 Y CB -0.075 38.437 38.460 0.086 0.000 1.062 108 Y HN 0.018 nan 8.280 nan 0.000 0.522 109 L N -0.448 120.844 121.223 0.115 0.000 4.312 109 L HA -0.377 3.963 4.340 -0.000 0.000 0.427 109 L C 1.468 178.242 176.870 -0.159 0.000 1.149 109 L CA 0.900 55.726 54.840 -0.024 0.000 0.978 109 L CB -2.049 40.005 42.059 -0.008 0.000 1.963 109 L HN 0.523 nan 8.230 nan 0.000 0.970 110 G N 0.192 108.906 108.800 -0.143 0.000 2.148 110 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 110 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 110 G C 0.534 175.183 174.900 -0.419 0.000 0.981 110 G CA 0.603 45.554 45.100 -0.248 0.000 0.670 110 G HN 0.857 nan 8.290 nan 0.000 0.528 111 I N -4.616 115.638 120.570 -0.528 0.000 4.439 111 I HA 0.652 4.822 4.170 -0.000 0.000 0.331 111 I C 0.091 175.611 176.117 -0.995 0.000 1.345 111 I CA -0.568 60.198 61.300 -0.891 0.000 1.193 111 I CB 0.297 37.525 38.000 -1.287 0.000 1.221 111 I HN -0.069 nan 8.210 nan 0.000 0.429 112 F N 1.134 120.892 119.950 -0.321 0.000 2.620 112 F HA 0.532 5.059 4.527 -0.000 0.000 0.320 112 F C 0.903 176.528 175.800 -0.292 0.000 1.069 112 F CA -0.990 56.753 58.000 -0.428 0.000 0.953 112 F CB 1.065 39.788 39.000 -0.461 0.000 1.322 112 F HN -0.231 nan 8.300 nan 0.000 0.479 113 N N 0.220 118.923 118.700 0.005 0.000 2.348 113 N HA 0.070 4.810 4.740 -0.000 0.000 0.183 113 N C -0.582 174.581 175.510 -0.579 0.000 1.094 113 N CA 0.346 53.269 53.050 -0.212 0.000 0.885 113 N CB 0.209 38.692 38.487 -0.007 0.000 1.065 113 N HN 0.732 nan 8.380 nan 0.000 0.472 114 N N -1.359 117.059 118.700 -0.470 0.000 3.243 114 N HA 0.121 4.861 4.740 -0.000 0.000 0.280 114 N C -0.237 175.147 175.510 -0.210 0.000 1.545 114 N CA -0.594 52.182 53.050 -0.456 0.000 0.854 114 N CB 0.406 38.803 38.487 -0.150 0.000 1.612 114 N HN -0.188 nan 8.380 nan 0.000 0.577 115 S N -3.449 112.209 115.700 -0.070 0.000 2.634 115 S HA 0.318 4.788 4.470 -0.000 0.000 0.221 115 S C 0.536 175.028 174.600 -0.180 0.000 0.952 115 S CA -0.168 57.879 58.200 -0.255 0.000 0.930 115 S CB -1.086 61.994 63.200 -0.201 0.000 0.780 115 S HN 0.889 nan 8.310 nan 0.000 0.498 116 K N 1.240 121.587 120.400 -0.089 0.000 2.143 116 K HA 0.492 4.812 4.320 -0.000 0.000 0.272 116 K C -0.276 176.304 176.600 -0.034 0.000 1.001 116 K CA -0.898 55.361 56.287 -0.047 0.000 0.915 116 K CB 0.181 32.669 32.500 -0.019 0.000 1.047 116 K HN 0.543 nan 8.250 nan 0.000 0.458 117 Q N 1.732 121.507 119.800 -0.041 0.000 2.307 117 Q HA 0.184 4.524 4.340 -0.000 0.000 0.261 117 Q C -1.110 174.906 176.000 0.028 0.000 1.051 117 Q CA -0.052 55.741 55.803 -0.017 0.000 0.911 117 Q CB 0.586 29.307 28.738 -0.028 0.000 1.227 117 Q HN 0.646 nan 8.270 nan 0.000 0.418 118 D N 3.359 123.822 120.400 0.105 0.000 2.469 118 D HA 0.180 4.820 4.640 -0.000 0.000 0.251 118 D C -0.120 176.215 176.300 0.059 0.000 1.173 118 D CA -0.350 53.648 54.000 -0.004 0.000 0.882 118 D CB 0.791 41.445 40.800 -0.243 0.000 1.129 118 D HN 0.763 nan 8.370 nan 0.000 0.549 119 N N 1.096 119.822 118.700 0.042 0.000 2.503 119 N HA -0.180 4.560 4.740 -0.000 0.000 0.189 119 N C 1.460 177.007 175.510 0.061 0.000 1.048 119 N CA 0.335 53.426 53.050 0.069 0.000 0.905 119 N CB 0.284 38.798 38.487 0.045 0.000 0.951 119 N HN 0.183 nan 8.380 nan 0.000 0.446 120 S N -0.304 115.385 115.700 -0.018 0.000 2.453 120 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 120 S C 1.449 176.045 174.600 -0.008 0.000 1.005 120 S CA 0.635 58.803 58.200 -0.053 0.000 0.949 120 S CB -0.156 62.952 63.200 -0.153 0.000 0.774 120 S HN 0.324 nan 8.310 nan 0.000 0.510 121 Y N 1.399 121.740 120.300 0.069 0.000 2.181 121 Y HA 0.042 4.592 4.550 -0.000 0.000 0.288 121 Y C 1.591 177.544 175.900 0.088 0.000 1.146 121 Y CA 1.224 59.383 58.100 0.097 0.000 1.164 121 Y CB -0.488 38.097 38.460 0.209 0.000 0.982 121 Y HN 0.341 nan 8.280 nan 0.000 0.515 122 Q N 0.243 120.201 119.800 0.262 0.000 2.453 122 Q HA -0.201 4.139 4.340 -0.000 0.000 0.294 122 Q C -0.654 175.451 176.000 0.174 0.000 1.295 122 Q CA 0.861 56.777 55.803 0.188 0.000 0.853 122 Q CB -2.084 26.751 28.738 0.161 0.000 1.193 122 Q HN 0.263 nan 8.270 nan 0.000 0.461 123 T N 0.778 115.449 114.554 0.195 0.000 2.841 123 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 123 T C -0.884 173.899 174.700 0.139 0.000 1.000 123 T CA -0.656 61.514 62.100 0.117 0.000 0.977 123 T CB 1.547 70.389 68.868 -0.042 0.000 0.979 123 T HN 0.248 nan 8.240 nan 0.000 0.446 124 L N 2.862 124.144 121.223 0.099 0.000 2.362 124 L HA 0.898 5.238 4.340 -0.000 0.000 0.275 124 L C -0.213 176.728 176.870 0.117 0.000 0.998 124 L CA 0.024 54.937 54.840 0.121 0.000 0.820 124 L CB 1.323 43.445 42.059 0.105 0.000 1.270 124 L HN 0.778 nan 8.230 nan 0.000 0.415 125 G N 3.556 112.456 108.800 0.166 0.000 2.667 125 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 125 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 125 G C -1.993 173.038 174.900 0.219 0.000 1.377 125 G CA -0.549 44.657 45.100 0.177 0.000 0.964 125 G HN 0.446 nan 8.290 nan 0.000 0.493 126 V N 1.987 122.073 119.914 0.288 0.000 2.313 126 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 126 V C 0.123 176.235 176.094 0.031 0.000 1.017 126 V CA -0.706 61.707 62.300 0.189 0.000 0.823 126 V CB 0.660 32.678 31.823 0.326 0.000 1.010 126 V HN 0.927 nan 8.190 nan 0.000 0.443 127 E N 3.997 124.126 120.200 -0.118 0.000 2.248 127 E HA 0.639 4.989 4.350 -0.000 0.000 0.272 127 E C -1.456 174.805 176.600 -0.565 0.000 1.008 127 E CA -0.705 55.602 56.400 -0.156 0.000 0.856 127 E CB 1.517 31.237 29.700 0.033 0.000 1.120 127 E HN 0.406 nan 8.360 nan 0.000 0.397 128 F N 1.259 121.280 119.950 0.119 0.000 2.564 128 F HA 0.212 4.739 4.527 -0.000 0.000 0.361 128 F C -0.339 175.544 175.800 0.138 0.000 1.161 128 F CA -0.948 57.160 58.000 0.180 0.000 1.198 128 F CB 1.113 40.182 39.000 0.116 0.000 1.424 128 F HN 0.427 nan 8.300 nan 0.000 0.517 129 D N 1.396 121.810 120.400 0.023 0.000 2.312 129 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 129 D C 1.072 177.305 176.300 -0.111 0.000 1.150 129 D CA 0.261 54.184 54.000 -0.127 0.000 0.870 129 D CB 1.531 42.028 40.800 -0.505 0.000 1.153 129 D HN 0.551 nan 8.370 nan 0.000 0.457 130 T N 0.749 115.345 114.554 0.070 0.000 3.023 130 T HA 0.186 4.536 4.350 -0.000 0.000 0.253 130 T C 0.355 175.135 174.700 0.133 0.000 1.038 130 T CA -0.416 61.737 62.100 0.089 0.000 0.962 130 T CB -0.021 68.953 68.868 0.177 0.000 1.018 130 T HN 0.221 nan 8.240 nan 0.000 0.521 131 F N 1.690 121.635 119.950 -0.009 0.000 2.540 131 F HA 0.668 5.195 4.527 -0.000 0.000 0.317 131 F C -0.416 175.357 175.800 -0.046 0.000 1.104 131 F CA -1.249 56.737 58.000 -0.023 0.000 0.913 131 F CB 2.353 41.343 39.000 -0.018 0.000 1.170 131 F HN -0.067 nan 8.300 nan 0.000 0.450 132 S N 4.801 119.978 115.700 -0.871 0.000 2.399 132 S HA 0.374 4.844 4.470 -0.000 0.000 0.301 132 S C -0.396 173.799 174.600 -0.675 0.000 1.093 132 S CA -0.462 57.397 58.200 -0.568 0.000 1.077 132 S CB -0.529 62.410 63.200 -0.436 0.000 0.980 132 S HN 0.737 nan 8.310 nan 0.000 0.494 133 N N 2.878 121.270 118.700 -0.514 0.000 2.413 133 N HA 0.378 5.118 4.740 -0.000 0.000 0.266 133 N C 1.649 176.740 175.510 -0.698 0.000 1.238 133 N CA 0.151 52.766 53.050 -0.725 0.000 0.972 133 N CB 0.160 37.681 38.487 -1.610 0.000 1.210 133 N HN 0.660 nan 8.380 nan 0.000 0.547 134 Q N -0.094 119.349 119.800 -0.595 0.000 2.234 134 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 134 Q C 1.435 177.358 176.000 -0.129 0.000 0.980 134 Q CA 2.294 57.946 55.803 -0.252 0.000 0.869 134 Q CB -1.250 27.436 28.738 -0.087 0.000 0.912 134 Q HN 0.891 nan 8.270 nan 0.000 0.436 135 W N -0.021 121.284 121.300 0.008 0.000 3.290 135 W HA 0.426 5.086 4.660 -0.000 0.000 0.287 135 W C -0.598 175.914 176.519 -0.012 0.000 1.288 135 W CA -0.523 56.822 57.345 0.001 0.000 1.725 135 W CB 0.339 29.804 29.460 0.008 0.000 1.103 135 W HN 0.024 nan 8.180 nan 0.000 0.670 136 D N 2.449 122.750 120.400 -0.164 0.000 2.332 136 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 136 D C -1.909 174.322 176.300 -0.115 0.000 1.050 136 D CA -1.465 52.495 54.000 -0.065 0.000 0.970 136 D CB 1.083 41.845 40.800 -0.062 0.000 1.141 136 D HN -0.171 nan 8.370 nan 0.000 0.485 137 P HA 0.196 nan 4.420 nan 0.000 0.274 137 P C -2.182 175.036 177.300 -0.137 0.000 1.256 137 P CA -1.138 61.868 63.100 -0.157 0.000 0.795 137 P CB 0.399 31.971 31.700 -0.213 0.000 1.038 138 P HA -0.112 nan 4.420 nan 0.000 0.216 138 P C 0.042 177.293 177.300 -0.081 0.000 1.150 138 P CA 1.537 64.578 63.100 -0.099 0.000 0.837 138 P CB -0.046 31.609 31.700 -0.075 0.000 0.786 139 Q N 0.074 119.843 119.800 -0.052 0.000 2.304 139 Q HA 0.360 4.700 4.340 -0.000 0.000 0.260 139 Q C -0.229 175.816 176.000 0.075 0.000 0.965 139 Q CA -0.083 55.712 55.803 -0.013 0.000 0.898 139 Q CB 0.491 29.229 28.738 -0.000 0.000 1.196 139 Q HN 0.011 nan 8.270 nan 0.000 0.402 140 V N -0.486 119.434 119.914 0.009 0.000 2.971 140 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 140 V C -2.546 173.455 176.094 -0.154 0.000 1.130 140 V CA -2.295 59.994 62.300 -0.017 0.000 0.964 140 V CB 1.738 33.531 31.823 -0.050 0.000 1.029 140 V HN 0.723 nan 8.190 nan 0.000 0.427 141 P HA 0.458 nan 4.420 nan 0.000 0.276 141 P C -1.192 175.915 177.300 -0.322 0.000 1.252 141 P CA 0.178 63.031 63.100 -0.411 0.000 0.802 141 P CB 0.644 31.927 31.700 -0.694 0.000 1.035 142 H N -1.126 117.980 119.070 0.060 0.000 3.012 142 H HA 0.517 5.073 4.556 -0.000 0.000 0.367 142 H C -0.952 174.603 175.328 0.379 0.000 1.211 142 H CA -1.037 55.170 56.048 0.264 0.000 1.139 142 H CB 0.840 30.671 29.762 0.115 0.000 1.838 142 H HN 0.194 nan 8.280 nan 0.000 0.550 143 I N 1.338 122.159 120.570 0.417 0.000 2.440 143 I HA 0.496 4.666 4.170 -0.000 0.000 0.294 143 I C 0.594 176.790 176.117 0.131 0.000 0.995 143 I CA -0.269 61.051 61.300 0.033 0.000 1.306 143 I CB 1.727 39.688 38.000 -0.065 0.000 1.407 143 I HN 0.778 nan 8.210 nan 0.000 0.501 144 G N 5.990 114.802 108.800 0.020 0.000 2.719 144 G HA2 0.659 4.619 3.960 -0.000 0.000 0.298 144 G HA3 0.659 4.619 3.960 -0.000 0.000 0.298 144 G C -1.150 173.787 174.900 0.061 0.000 1.411 144 G CA -0.505 44.663 45.100 0.115 0.000 0.991 144 G HN 0.452 nan 8.290 nan 0.000 0.509 145 I N 2.089 122.712 120.570 0.088 0.000 2.307 145 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 145 I C -0.921 175.261 176.117 0.109 0.000 1.021 145 I CA -0.707 60.657 61.300 0.106 0.000 1.224 145 I CB 1.540 39.607 38.000 0.111 0.000 1.376 145 I HN 0.235 nan 8.210 nan 0.000 0.470 146 D N 6.910 127.390 120.400 0.133 0.000 2.280 146 D HA 0.324 4.964 4.640 -0.000 0.000 0.236 146 D C -0.441 175.949 176.300 0.150 0.000 1.082 146 D CA -0.167 53.913 54.000 0.134 0.000 0.834 146 D CB 2.433 43.361 40.800 0.213 0.000 1.100 146 D HN 0.049 nan 8.370 nan 0.000 0.486 147 V N 3.873 123.843 119.914 0.094 0.000 2.305 147 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 147 V C 0.387 176.530 176.094 0.082 0.000 1.020 147 V CA -0.873 61.489 62.300 0.102 0.000 0.811 147 V CB 0.483 32.351 31.823 0.076 0.000 1.031 147 V HN 0.554 nan 8.190 nan 0.000 0.439 148 N N 1.862 120.662 118.700 0.166 0.000 2.714 148 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 148 N C 0.016 175.489 175.510 -0.061 0.000 1.117 148 N CA 1.573 54.743 53.050 0.200 0.000 0.719 148 N CB -0.583 38.017 38.487 0.188 0.000 1.081 148 N HN 0.828 nan 8.380 nan 0.000 0.557 149 S N -0.971 114.446 115.700 -0.471 0.000 2.558 149 S HA 0.402 4.872 4.470 -0.000 0.000 0.277 149 S C 0.321 174.267 174.600 -1.090 0.000 1.143 149 S CA -0.683 56.996 58.200 -0.868 0.000 0.865 149 S CB 0.922 63.906 63.200 -0.361 0.000 1.102 149 S HN 0.034 nan 8.310 nan 0.000 0.454 150 I N 3.002 122.828 120.570 -1.240 0.000 3.001 150 I HA 0.253 4.423 4.170 -0.000 0.000 0.268 150 I C 1.164 177.039 176.117 -0.404 0.000 1.267 150 I CA 0.801 61.669 61.300 -0.720 0.000 1.472 150 I CB -0.258 37.296 38.000 -0.742 0.000 1.089 150 I HN 0.614 nan 8.210 nan 0.000 0.468 151 R N 1.039 121.309 120.500 -0.384 0.000 2.308 151 R HA 0.241 4.581 4.340 -0.000 0.000 0.325 151 R C -0.099 176.181 176.300 -0.034 0.000 1.161 151 R CA -0.131 55.908 56.100 -0.101 0.000 1.022 151 R CB 0.140 30.398 30.300 -0.069 0.000 1.091 151 R HN 0.215 nan 8.270 nan 0.000 0.497 152 S N 4.428 120.157 115.700 0.048 0.000 2.558 152 S HA -0.060 4.410 4.470 -0.000 0.000 0.287 152 S C 1.619 176.241 174.600 0.037 0.000 1.321 152 S CA -0.149 58.085 58.200 0.056 0.000 1.048 152 S CB 0.455 63.714 63.200 0.097 0.000 0.844 152 S HN 0.747 nan 8.310 nan 0.000 0.512 153 I N -1.882 118.712 120.570 0.040 0.000 3.226 153 I HA 0.378 4.548 4.170 -0.000 0.000 0.277 153 I C 0.441 176.582 176.117 0.041 0.000 1.243 153 I CA 0.420 61.742 61.300 0.036 0.000 1.459 153 I CB 0.083 38.107 38.000 0.041 0.000 1.093 153 I HN 0.257 nan 8.210 nan 0.000 0.453 154 K N 0.423 120.853 120.400 0.050 0.000 2.542 154 K HA 0.564 4.884 4.320 -0.000 0.000 0.259 154 K C -1.202 175.432 176.600 0.056 0.000 0.932 154 K CA -0.388 55.930 56.287 0.051 0.000 0.820 154 K CB 2.324 34.862 32.500 0.063 0.000 1.345 154 K HN 0.016 nan 8.250 nan 0.000 0.432 155 T N 2.115 116.695 114.554 0.043 0.000 2.903 155 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 155 T C -1.917 172.829 174.700 0.077 0.000 1.093 155 T CA -0.414 61.712 62.100 0.043 0.000 1.002 155 T CB 1.339 70.160 68.868 -0.079 0.000 1.127 155 T HN 0.486 nan 8.240 nan 0.000 0.488 156 Q N 3.340 123.226 119.800 0.142 0.000 2.309 156 Q HA 0.462 4.802 4.340 -0.000 0.000 0.254 156 Q C -2.943 173.215 176.000 0.264 0.000 0.938 156 Q CA -1.628 54.283 55.803 0.179 0.000 0.789 156 Q CB 1.866 30.713 28.738 0.182 0.000 1.313 156 Q HN 0.256 nan 8.270 nan 0.000 0.438 157 P HA 0.323 nan 4.420 nan 0.000 0.271 157 P C -1.184 176.244 177.300 0.215 0.000 1.218 157 P CA 0.001 63.222 63.100 0.202 0.000 0.780 157 P CB 0.278 32.047 31.700 0.115 0.000 0.901 158 F N -2.215 117.668 119.950 -0.113 0.000 2.645 158 F HA 0.720 5.247 4.527 -0.000 0.000 0.310 158 F C -0.692 174.994 175.800 -0.190 0.000 1.102 158 F CA -1.495 56.205 58.000 -0.501 0.000 0.952 158 F CB 0.403 38.757 39.000 -1.076 0.000 1.326 158 F HN 0.240 nan 8.300 nan 0.000 0.456 159 Q N 2.012 121.810 119.800 -0.004 0.000 2.256 159 Q HA 0.668 5.008 4.340 -0.000 0.000 0.254 159 Q C -1.462 174.594 176.000 0.093 0.000 0.916 159 Q CA -0.820 54.999 55.803 0.026 0.000 0.932 159 Q CB 1.540 30.339 28.738 0.102 0.000 1.207 159 Q HN 0.930 nan 8.270 nan 0.000 0.426 160 L N 1.933 123.120 121.223 -0.059 0.000 2.290 160 L HA 0.309 4.649 4.340 -0.000 0.000 0.284 160 L C -0.410 176.384 176.870 -0.126 0.000 1.078 160 L CA -0.021 54.843 54.840 0.039 0.000 0.815 160 L CB 1.580 43.647 42.059 0.013 0.000 1.162 160 L HN 0.755 nan 8.230 nan 0.000 0.435 161 D N 3.929 124.079 120.400 -0.416 0.000 2.524 161 D HA 0.044 4.684 4.640 -0.000 0.000 0.222 161 D C -0.314 175.874 176.300 -0.187 0.000 1.142 161 D CA -0.284 53.431 54.000 -0.475 0.000 0.973 161 D CB 0.220 40.417 40.800 -1.005 0.000 1.025 161 D HN 0.510 nan 8.370 nan 0.000 0.519 162 N N 0.774 119.427 118.700 -0.077 0.000 2.142 162 N HA -0.106 4.634 4.740 -0.000 0.000 0.282 162 N C 1.372 176.883 175.510 0.002 0.000 1.342 162 N CA 1.584 54.628 53.050 -0.011 0.000 0.831 162 N CB 0.197 38.675 38.487 -0.016 0.000 1.083 162 N HN 0.633 nan 8.380 nan 0.000 0.492 163 G N 1.869 110.697 108.800 0.046 0.000 2.205 163 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.261 163 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.261 163 G C -0.073 174.870 174.900 0.071 0.000 0.980 163 G CA 0.176 45.311 45.100 0.058 0.000 0.632 163 G HN 0.628 nan 8.290 nan 0.000 0.533 164 Q N 0.099 119.939 119.800 0.068 0.000 2.260 164 Q HA 0.572 4.912 4.340 -0.000 0.000 0.242 164 Q C 0.573 176.671 176.000 0.163 0.000 0.932 164 Q CA -0.514 55.342 55.803 0.089 0.000 0.891 164 Q CB 1.736 30.495 28.738 0.035 0.000 1.222 164 Q HN 0.256 nan 8.270 nan 0.000 0.453 165 V N 1.324 121.289 119.914 0.085 0.000 2.530 165 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 165 V C 0.060 176.095 176.094 -0.098 0.000 1.048 165 V CA -0.392 61.906 62.300 -0.003 0.000 0.997 165 V CB 0.924 32.695 31.823 -0.088 0.000 0.987 165 V HN 0.809 nan 8.190 nan 0.000 0.477 166 A N 5.109 127.656 122.820 -0.455 0.000 2.337 166 A HA 0.753 5.073 4.320 -0.000 0.000 0.329 166 A C -0.340 176.928 177.584 -0.526 0.000 1.146 166 A CA -0.821 50.740 52.037 -0.792 0.000 0.800 166 A CB 0.793 18.907 19.000 -1.477 0.000 1.220 166 A HN 0.746 nan 8.150 nan 0.000 0.472 167 N N 0.597 119.063 118.700 -0.390 0.000 2.400 167 N HA 0.554 5.294 4.740 -0.000 0.000 0.288 167 N C -1.152 174.169 175.510 -0.314 0.000 1.024 167 N CA -0.211 52.685 53.050 -0.257 0.000 0.894 167 N CB 1.926 40.321 38.487 -0.154 0.000 1.173 167 N HN 0.314 nan 8.380 nan 0.000 0.487 168 V N 1.720 121.389 119.914 -0.409 0.000 2.680 168 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 168 V C -0.293 175.574 176.094 -0.379 0.000 1.052 168 V CA -0.755 61.250 62.300 -0.493 0.000 0.908 168 V CB 2.294 33.512 31.823 -1.010 0.000 1.001 168 V HN 0.300 nan 8.190 nan 0.000 0.431 169 V N 5.790 125.573 119.914 -0.219 0.000 2.525 169 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 169 V C -0.608 175.416 176.094 -0.117 0.000 1.034 169 V CA -0.315 61.892 62.300 -0.154 0.000 0.863 169 V CB 1.841 33.590 31.823 -0.122 0.000 0.999 169 V HN 0.698 nan 8.190 nan 0.000 0.423 170 I N 4.740 125.249 120.570 -0.102 0.000 2.418 170 I HA 0.564 4.734 4.170 -0.000 0.000 0.287 170 I C -0.342 175.698 176.117 -0.128 0.000 1.008 170 I CA -0.487 60.777 61.300 -0.059 0.000 1.104 170 I CB 1.875 39.895 38.000 0.032 0.000 1.264 170 I HN 0.514 nan 8.210 nan 0.000 0.438 171 K N 5.495 125.719 120.400 -0.293 0.000 2.422 171 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 171 K C -1.998 174.379 176.600 -0.371 0.000 0.933 171 K CA -0.709 55.324 56.287 -0.423 0.000 0.798 171 K CB 2.418 34.543 32.500 -0.625 0.000 1.238 171 K HN 0.469 nan 8.250 nan 0.000 0.428 172 Y N 2.634 122.546 120.300 -0.648 0.000 2.338 172 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 172 Y C -1.331 174.367 175.900 -0.337 0.000 0.968 172 Y CA -0.878 56.874 58.100 -0.580 0.000 1.123 172 Y CB 1.466 39.185 38.460 -1.234 0.000 1.165 172 Y HN 0.564 nan 8.280 nan 0.000 0.452 173 D N 5.244 125.223 120.400 -0.700 0.000 2.329 173 D HA 0.325 4.965 4.640 -0.000 0.000 0.232 173 D C 0.588 176.428 176.300 -0.768 0.000 1.088 173 D CA 0.181 53.870 54.000 -0.519 0.000 0.835 173 D CB 2.073 42.710 40.800 -0.272 0.000 1.078 173 D HN 0.835 nan 8.370 nan 0.000 0.495 174 A N 2.329 124.856 122.820 -0.489 0.000 1.933 174 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 174 A C 2.153 179.620 177.584 -0.196 0.000 1.175 174 A CA 1.273 53.140 52.037 -0.284 0.000 0.628 174 A CB -0.085 18.896 19.000 -0.030 0.000 0.814 174 A HN 0.488 nan 8.150 nan 0.000 0.444 175 S N 0.503 116.101 115.700 -0.169 0.000 2.370 175 S HA -0.135 4.334 4.470 -0.000 0.000 0.226 175 S C 1.937 176.465 174.600 -0.120 0.000 1.033 175 S CA 1.784 59.915 58.200 -0.115 0.000 1.011 175 S CB -0.283 62.858 63.200 -0.098 0.000 0.852 175 S HN 0.842 nan 8.310 nan 0.000 0.457 176 S N -0.083 115.514 115.700 -0.171 0.000 2.539 176 S HA 0.333 4.803 4.470 -0.000 0.000 0.221 176 S C 0.295 174.810 174.600 -0.142 0.000 0.987 176 S CA -0.418 57.697 58.200 -0.140 0.000 0.929 176 S CB -0.138 62.977 63.200 -0.142 0.000 0.832 176 S HN 0.428 nan 8.310 nan 0.000 0.492 177 K N 0.413 120.683 120.400 -0.217 0.000 3.069 177 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 177 K C -0.690 175.883 176.600 -0.045 0.000 1.082 177 K CA 0.371 56.595 56.287 -0.104 0.000 0.782 177 K CB -1.969 30.557 32.500 0.044 0.000 1.230 177 K HN 0.493 nan 8.250 nan 0.000 0.488 178 L N 1.419 122.496 121.223 -0.244 0.000 2.272 178 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 178 L C -0.570 176.346 176.870 0.077 0.000 1.032 178 L CA -1.042 53.755 54.840 -0.071 0.000 0.810 178 L CB 0.852 42.825 42.059 -0.143 0.000 1.205 178 L HN 0.115 nan 8.230 nan 0.000 0.422 179 L N 5.621 127.005 121.223 0.268 0.000 2.295 179 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 179 L C -0.705 176.343 176.870 0.297 0.000 1.018 179 L CA -0.019 55.030 54.840 0.348 0.000 0.841 179 L CB 0.709 42.974 42.059 0.344 0.000 1.218 179 L HN 0.606 nan 8.230 nan 0.000 0.424 180 H N 3.455 122.554 119.070 0.048 0.000 2.489 180 H HA 0.928 5.484 4.556 -0.000 0.000 0.343 180 H C -0.795 174.562 175.328 0.048 0.000 1.086 180 H CA -1.008 55.063 56.048 0.038 0.000 1.198 180 H CB 1.400 31.164 29.762 0.004 0.000 1.490 180 H HN 0.699 nan 8.280 nan 0.000 0.504 181 A N 3.067 125.961 122.820 0.124 0.000 2.374 181 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 181 A C -1.011 176.622 177.584 0.083 0.000 1.094 181 A CA -0.791 51.292 52.037 0.076 0.000 0.765 181 A CB 1.599 20.673 19.000 0.123 0.000 1.268 181 A HN 0.525 nan 8.150 nan 0.000 0.438 182 V N 2.010 121.952 119.914 0.046 0.000 2.760 182 V HA 0.528 4.648 4.120 -0.000 0.000 0.309 182 V C -0.730 175.373 176.094 0.015 0.000 1.077 182 V CA -0.461 61.865 62.300 0.044 0.000 0.910 182 V CB 1.792 33.620 31.823 0.008 0.000 1.008 182 V HN 0.844 nan 8.190 nan 0.000 0.424 183 L N 4.777 126.028 121.223 0.047 0.000 2.356 183 L HA 0.821 5.161 4.340 -0.000 0.000 0.277 183 L C -1.454 175.407 176.870 -0.014 0.000 0.996 183 L CA -0.496 54.321 54.840 -0.038 0.000 0.822 183 L CB 1.900 43.919 42.059 -0.066 0.000 1.256 183 L HN 0.503 nan 8.230 nan 0.000 0.413 184 V N 4.300 124.126 119.914 -0.146 0.000 2.638 184 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 184 V C -1.271 174.720 176.094 -0.171 0.000 1.052 184 V CA -0.552 61.694 62.300 -0.090 0.000 0.885 184 V CB 1.888 33.669 31.823 -0.070 0.000 0.999 184 V HN 0.491 nan 8.190 nan 0.000 0.424 185 Y N 5.983 126.298 120.300 0.025 0.000 2.593 185 Y HA 0.353 4.903 4.550 -0.000 0.000 0.331 185 Y C -1.654 174.240 175.900 -0.009 0.000 0.986 185 Y CA -2.294 55.811 58.100 0.008 0.000 1.262 185 Y CB 1.535 40.039 38.460 0.074 0.000 1.098 185 Y HN 0.505 nan 8.280 nan 0.000 0.506 186 P HA -0.263 nan 4.420 nan 0.000 0.217 186 P C 1.720 179.055 177.300 0.059 0.000 1.151 186 P CA 2.376 65.506 63.100 0.051 0.000 0.849 186 P CB 0.307 32.015 31.700 0.014 0.000 0.787 187 S N -0.455 115.294 115.700 0.081 0.000 2.351 187 S HA -0.190 4.280 4.470 -0.000 0.000 0.220 187 S C 2.085 176.705 174.600 0.034 0.000 1.035 187 S CA 2.159 60.386 58.200 0.044 0.000 1.031 187 S CB -1.645 61.573 63.200 0.030 0.000 0.928 187 S HN 0.293 nan 8.310 nan 0.000 0.433 188 S N -0.089 115.642 115.700 0.052 0.000 2.503 188 S HA 0.472 4.942 4.470 -0.000 0.000 0.217 188 S C 1.712 176.337 174.600 0.042 0.000 0.999 188 S CA 0.551 58.771 58.200 0.034 0.000 0.914 188 S CB -0.365 62.849 63.200 0.022 0.000 0.782 188 S HN 1.698 nan 8.310 nan 0.000 0.520 189 G N 1.189 110.027 108.800 0.063 0.000 2.159 189 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.256 189 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.256 189 G C 0.258 175.169 174.900 0.019 0.000 0.977 189 G CA -0.065 45.055 45.100 0.033 0.000 0.652 189 G HN 1.265 nan 8.290 nan 0.000 0.531 190 A N -0.164 122.692 122.820 0.060 0.000 2.477 190 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 190 A C 0.369 177.891 177.584 -0.104 0.000 1.078 190 A CA 0.520 52.542 52.037 -0.025 0.000 0.770 190 A CB 0.238 19.317 19.000 0.131 0.000 1.011 190 A HN 0.923 nan 8.150 nan 0.000 0.494 191 I N 1.739 122.111 120.570 -0.329 0.000 2.499 191 I HA 0.408 4.578 4.170 -0.000 0.000 0.288 191 I C -1.370 174.484 176.117 -0.437 0.000 1.048 191 I CA -0.326 60.827 61.300 -0.246 0.000 1.062 191 I CB 1.797 39.724 38.000 -0.122 0.000 1.238 191 I HN 0.654 nan 8.210 nan 0.000 0.426 192 Y N 2.970 123.304 120.300 0.058 0.000 2.462 192 Y HA 0.646 5.196 4.550 -0.000 0.000 0.346 192 Y C 0.208 176.140 175.900 0.054 0.000 0.976 192 Y CA -0.807 57.339 58.100 0.077 0.000 1.044 192 Y CB 2.438 40.958 38.460 0.100 0.000 1.230 192 Y HN 0.368 nan 8.280 nan 0.000 0.455 193 T N 3.651 118.333 114.554 0.213 0.000 2.933 193 T HA 0.790 5.140 4.350 -0.000 0.000 0.305 193 T C -1.649 173.137 174.700 0.142 0.000 1.092 193 T CA -0.461 61.727 62.100 0.147 0.000 1.008 193 T CB 0.528 69.456 68.868 0.100 0.000 1.102 193 T HN 0.418 nan 8.240 nan 0.000 0.469 194 I N 2.316 122.964 120.570 0.130 0.000 2.769 194 I HA 0.945 5.115 4.170 -0.000 0.000 0.298 194 I C -0.349 175.842 176.117 0.124 0.000 1.128 194 I CA -1.090 60.281 61.300 0.117 0.000 1.031 194 I CB 1.951 40.016 38.000 0.108 0.000 1.235 194 I HN 0.803 nan 8.210 nan 0.000 0.423 195 A N 2.543 125.426 122.820 0.105 0.000 2.574 195 A HA 0.968 5.288 4.320 -0.000 0.000 0.297 195 A C -1.248 176.387 177.584 0.085 0.000 1.062 195 A CA -0.404 51.697 52.037 0.106 0.000 0.686 195 A CB 2.099 21.140 19.000 0.068 0.000 1.285 195 A HN 0.725 nan 8.150 nan 0.000 0.403 196 E N 0.431 120.688 120.200 0.096 0.000 2.396 196 E HA 0.486 4.836 4.350 -0.000 0.000 0.280 196 E C -1.730 174.929 176.600 0.098 0.000 1.065 196 E CA -0.627 55.823 56.400 0.083 0.000 0.831 196 E CB 1.001 30.754 29.700 0.089 0.000 1.272 196 E HN 0.499 nan 8.360 nan 0.000 0.443 197 I N 2.357 122.974 120.570 0.078 0.000 2.441 197 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 197 I C -0.279 175.909 176.117 0.117 0.000 1.049 197 I CA -0.559 60.793 61.300 0.087 0.000 1.381 197 I CB 0.658 38.688 38.000 0.050 0.000 1.409 197 I HN 0.295 nan 8.210 nan 0.000 0.523 198 V N 5.343 125.366 119.914 0.182 0.000 2.612 198 V HA 0.199 4.319 4.120 -0.000 0.000 0.301 198 V C -0.481 175.718 176.094 0.175 0.000 1.059 198 V CA -0.784 61.611 62.300 0.158 0.000 0.886 198 V CB 2.271 34.182 31.823 0.147 0.000 1.007 198 V HN 0.595 nan 8.190 nan 0.000 0.426 199 D N 3.556 124.003 120.400 0.078 0.000 2.441 199 D HA 0.273 4.913 4.640 -0.000 0.000 0.221 199 D C 0.968 177.238 176.300 -0.050 0.000 1.156 199 D CA 0.085 54.107 54.000 0.036 0.000 0.896 199 D CB 1.749 42.540 40.800 -0.015 0.000 1.028 199 D HN 0.239 nan 8.370 nan 0.000 0.509 200 V N 4.461 124.337 119.914 -0.064 0.000 2.469 200 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 200 V C 2.490 178.364 176.094 -0.367 0.000 1.064 200 V CA 1.500 63.696 62.300 -0.173 0.000 1.066 200 V CB -0.336 31.384 31.823 -0.171 0.000 0.667 200 V HN 0.572 nan 8.190 nan 0.000 0.461 201 K N -0.552 119.520 120.400 -0.547 0.000 2.147 201 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 201 K C 2.092 178.258 176.600 -0.723 0.000 1.049 201 K CA 1.269 56.869 56.287 -1.145 0.000 0.936 201 K CB 0.022 32.006 32.500 -0.859 0.000 0.722 201 K HN 0.411 nan 8.250 nan 0.000 0.446 202 Q N -0.314 119.287 119.800 -0.330 0.000 2.398 202 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 202 Q C 1.852 177.818 176.000 -0.057 0.000 0.932 202 Q CA 0.513 56.227 55.803 -0.148 0.000 0.916 202 Q CB 0.750 29.439 28.738 -0.082 0.000 1.024 202 Q HN 0.167 nan 8.270 nan 0.000 0.504 203 V N -0.203 119.676 119.914 -0.059 0.000 2.690 203 V HA 0.106 4.226 4.120 -0.000 0.000 0.240 203 V C 1.113 177.258 176.094 0.085 0.000 1.078 203 V CA 0.626 62.941 62.300 0.026 0.000 1.102 203 V CB 0.260 32.100 31.823 0.028 0.000 0.800 203 V HN 0.092 nan 8.190 nan 0.000 0.479 204 L N 1.793 123.071 121.223 0.091 0.000 2.352 204 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 204 L C -2.363 174.766 176.870 0.431 0.000 1.034 204 L CA -1.880 53.083 54.840 0.205 0.000 0.806 204 L CB 1.135 43.298 42.059 0.173 0.000 1.244 204 L HN 0.065 nan 8.230 nan 0.000 0.447 205 P HA 0.140 nan 4.420 nan 0.000 0.276 205 P C -0.205 177.285 177.300 0.317 0.000 1.261 205 P CA -0.416 62.903 63.100 0.366 0.000 0.800 205 P CB 0.954 32.786 31.700 0.220 0.000 1.066 206 E N -0.148 119.998 120.200 -0.091 0.000 2.130 206 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 206 E C -0.157 176.323 176.600 -0.199 0.000 0.998 206 E CA 1.569 57.662 56.400 -0.513 0.000 0.806 206 E CB -0.107 29.278 29.700 -0.525 0.000 0.738 206 E HN 0.475 nan 8.360 nan 0.000 0.459 207 W N 0.240 121.553 121.300 0.023 0.000 2.632 207 W HA 0.412 5.072 4.660 -0.000 0.000 0.328 207 W C -0.449 176.101 176.519 0.051 0.000 1.044 207 W CA -0.794 56.579 57.345 0.046 0.000 1.225 207 W CB 1.357 30.794 29.460 -0.038 0.000 1.396 207 W HN -0.262 nan 8.180 nan 0.000 0.499 208 V N -0.953 119.109 119.914 0.246 0.000 3.160 208 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 208 V C -1.252 174.890 176.094 0.080 0.000 1.181 208 V CA -1.048 61.330 62.300 0.131 0.000 1.047 208 V CB 2.214 34.068 31.823 0.052 0.000 1.068 208 V HN 0.334 nan 8.190 nan 0.000 0.441 209 D N 1.388 121.791 120.400 0.006 0.000 2.192 209 D HA 0.655 5.295 4.640 -0.000 0.000 0.246 209 D C -0.299 175.864 176.300 -0.228 0.000 1.042 209 D CA 0.016 53.985 54.000 -0.052 0.000 0.847 209 D CB 1.945 42.727 40.800 -0.029 0.000 1.186 209 D HN 0.960 nan 8.370 nan 0.000 0.461 210 V N -0.257 119.506 119.914 -0.252 0.000 2.547 210 V HA 1.045 5.165 4.120 -0.000 0.000 0.299 210 V C 0.422 176.323 176.094 -0.321 0.000 1.040 210 V CA -0.493 61.554 62.300 -0.421 0.000 0.913 210 V CB 1.375 32.946 31.823 -0.421 0.000 0.992 210 V HN 0.576 nan 8.190 nan 0.000 0.449 211 G N 2.614 110.950 108.800 -0.773 0.000 2.606 211 G HA2 0.655 4.615 3.960 -0.000 0.000 0.300 211 G HA3 0.655 4.615 3.960 -0.000 0.000 0.300 211 G C -1.925 172.527 174.900 -0.746 0.000 1.360 211 G CA -0.997 43.738 45.100 -0.608 0.000 0.783 211 G HN 0.832 nan 8.290 nan 0.000 0.484 212 L N 0.237 121.178 121.223 -0.471 0.000 2.370 212 L HA 0.820 5.160 4.340 -0.000 0.000 0.266 212 L C -0.087 176.745 176.870 -0.064 0.000 1.002 212 L CA -0.906 53.711 54.840 -0.371 0.000 0.818 212 L CB 2.354 43.979 42.059 -0.725 0.000 1.325 212 L HN 0.598 nan 8.230 nan 0.000 0.418 213 S N 0.444 116.116 115.700 -0.046 0.000 2.541 213 S HA 0.899 5.369 4.470 -0.000 0.000 0.271 213 S C -0.846 173.638 174.600 -0.193 0.000 1.133 213 S CA -0.305 57.832 58.200 -0.105 0.000 0.876 213 S CB 1.952 65.046 63.200 -0.177 0.000 1.105 213 S HN 0.829 nan 8.310 nan 0.000 0.470 214 G N 1.032 109.684 108.800 -0.246 0.000 2.672 214 G HA2 0.875 4.835 3.960 -0.000 0.000 0.292 214 G HA3 0.875 4.835 3.960 -0.000 0.000 0.292 214 G C -1.300 173.372 174.900 -0.379 0.000 1.375 214 G CA -0.231 44.624 45.100 -0.408 0.000 0.890 214 G HN 1.257 nan 8.290 nan 0.000 0.476 215 A N 0.071 122.607 122.820 -0.474 0.000 2.566 215 A HA 0.877 5.197 4.320 -0.000 0.000 0.297 215 A C -0.083 177.476 177.584 -0.042 0.000 1.059 215 A CA -0.020 51.894 52.037 -0.206 0.000 0.691 215 A CB 1.270 20.193 19.000 -0.128 0.000 1.282 215 A HN 1.665 nan 8.150 nan 0.000 0.401 216 T N -0.304 114.308 114.554 0.096 0.000 2.948 216 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 216 T C 0.863 175.717 174.700 0.256 0.000 1.019 216 T CA -0.051 62.184 62.100 0.224 0.000 1.013 216 T CB 1.227 70.246 68.868 0.252 0.000 1.117 216 T HN 1.736 nan 8.240 nan 0.000 0.533 217 G N -0.696 108.233 108.800 0.215 0.000 2.732 217 G HA2 0.407 4.367 3.960 -0.000 0.000 0.244 217 G HA3 0.407 4.367 3.960 -0.000 0.000 0.244 217 G C 0.952 175.993 174.900 0.235 0.000 1.226 217 G CA -0.330 44.840 45.100 0.118 0.000 0.860 217 G HN 1.145 nan 8.290 nan 0.000 0.583 218 A N -0.356 122.363 122.820 -0.170 0.000 2.251 218 A HA 0.325 4.645 4.320 -0.000 0.000 0.209 218 A C 1.059 178.664 177.584 0.034 0.000 1.187 218 A CA 0.919 52.758 52.037 -0.330 0.000 0.823 218 A CB -0.216 18.179 19.000 -1.007 0.000 0.846 218 A HN 0.783 nan 8.150 nan 0.000 0.486 219 Q N -1.324 118.407 119.800 -0.116 0.000 2.423 219 Q HA 0.625 4.965 4.340 -0.000 0.000 0.278 219 Q C -0.394 174.953 176.000 -1.090 0.000 1.097 219 Q CA -1.334 54.142 55.803 -0.545 0.000 0.809 219 Q CB 1.088 29.586 28.738 -0.400 0.000 1.391 219 Q HN 0.104 nan 8.270 nan 0.000 0.428 220 R N 1.652 121.023 120.500 -1.882 0.000 2.504 220 R HA -0.167 4.173 4.340 -0.000 0.000 0.302 220 R C -0.635 175.077 176.300 -0.980 0.000 0.893 220 R CA 1.759 56.736 56.100 -1.870 0.000 1.138 220 R CB -0.523 29.158 30.300 -1.031 0.000 0.880 220 R HN 0.816 nan 8.270 nan 0.000 0.415 221 D N 1.175 121.082 120.400 -0.821 0.000 3.046 221 D HA -0.223 4.417 4.640 -0.000 0.000 0.210 221 D C -0.614 175.428 176.300 -0.429 0.000 1.124 221 D CA 1.732 55.293 54.000 -0.732 0.000 0.986 221 D CB -1.281 38.944 40.800 -0.958 0.000 1.118 221 D HN 0.709 nan 8.370 nan 0.000 0.416 222 A N -0.071 122.608 122.820 -0.234 0.000 3.118 222 A HA 0.601 4.921 4.320 -0.000 0.000 0.256 222 A C 0.727 178.359 177.584 0.080 0.000 1.667 222 A CA 0.811 52.800 52.037 -0.080 0.000 1.338 222 A CB -0.103 18.810 19.000 -0.146 0.000 1.127 222 A HN 0.402 nan 8.150 nan 0.000 0.634 223 A N 1.005 123.920 122.820 0.160 0.000 2.524 223 A HA 0.951 5.271 4.320 -0.000 0.000 0.286 223 A C -0.503 177.252 177.584 0.284 0.000 1.203 223 A CA -0.319 51.877 52.037 0.265 0.000 0.736 223 A CB 1.257 20.451 19.000 0.324 0.000 1.322 223 A HN 0.809 nan 8.150 nan 0.000 0.424 224 E N -1.290 119.031 120.200 0.201 0.000 2.432 224 E HA 0.529 4.879 4.350 -0.000 0.000 0.279 224 E C -0.832 175.708 176.600 -0.101 0.000 1.099 224 E CA -0.588 55.843 56.400 0.050 0.000 0.859 224 E CB 0.814 30.514 29.700 -0.002 0.000 1.402 224 E HN 0.801 nan 8.360 nan 0.000 0.451 225 T N -1.555 112.895 114.554 -0.174 0.000 2.902 225 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 225 T C -0.460 173.953 174.700 -0.478 0.000 0.992 225 T CA -0.536 61.461 62.100 -0.173 0.000 1.015 225 T CB 0.655 69.504 68.868 -0.032 0.000 1.044 225 T HN 0.594 nan 8.240 nan 0.000 0.520 226 H N -0.116 118.995 119.070 0.069 0.000 2.490 226 H HA 0.355 4.911 4.556 -0.000 0.000 0.230 226 H C -1.199 174.121 175.328 -0.014 0.000 1.417 226 H CA -0.766 55.313 56.048 0.051 0.000 1.449 226 H CB 0.198 29.959 29.762 -0.001 0.000 1.649 226 H HN 0.554 nan 8.280 nan 0.000 0.519 227 D N 1.611 122.038 120.400 0.047 0.000 2.177 227 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 227 D C -0.019 176.142 176.300 -0.231 0.000 1.063 227 D CA -0.436 53.479 54.000 -0.142 0.000 0.867 227 D CB 2.741 43.407 40.800 -0.224 0.000 1.168 227 D HN 0.119 nan 8.370 nan 0.000 0.445 228 V N 2.778 122.519 119.914 -0.289 0.000 2.495 228 V HA 0.153 4.273 4.120 -0.000 0.000 0.298 228 V C -0.156 175.924 176.094 -0.022 0.000 1.031 228 V CA -0.573 61.674 62.300 -0.088 0.000 0.871 228 V CB 1.353 33.149 31.823 -0.045 0.000 0.988 228 V HN 0.521 nan 8.190 nan 0.000 0.432 229 Y N 1.765 122.333 120.300 0.447 0.000 2.524 229 Y HA 0.283 4.833 4.550 -0.000 0.000 0.270 229 Y C 1.255 177.337 175.900 0.304 0.000 1.094 229 Y CA 0.337 58.663 58.100 0.378 0.000 1.276 229 Y CB 0.617 39.208 38.460 0.218 0.000 1.130 229 Y HN 0.719 nan 8.280 nan 0.000 0.536 230 S N -2.131 113.875 115.700 0.510 0.000 2.565 230 S HA 0.545 5.015 4.470 -0.000 0.000 0.269 230 S C -2.001 172.988 174.600 0.649 0.000 1.153 230 S CA -0.753 57.638 58.200 0.318 0.000 0.835 230 S CB 2.268 65.615 63.200 0.244 0.000 1.122 230 S HN 0.198 nan 8.310 nan 0.000 0.462 231 W N 1.990 123.529 121.300 0.397 0.000 3.827 231 W HA 0.626 5.286 4.660 -0.000 0.000 0.307 231 W C -1.493 175.309 176.519 0.472 0.000 1.204 231 W CA -0.176 57.497 57.345 0.546 0.000 1.250 231 W CB 1.248 31.156 29.460 0.747 0.000 1.281 231 W HN 1.298 nan 8.180 nan 0.000 0.494 232 S N 4.549 120.403 115.700 0.258 0.000 2.570 232 S HA 0.909 5.379 4.470 -0.000 0.000 0.286 232 S C -1.554 172.740 174.600 -0.511 0.000 1.099 232 S CA -0.652 57.398 58.200 -0.251 0.000 0.913 232 S CB 2.864 65.985 63.200 -0.131 0.000 1.085 232 S HN 0.715 nan 8.310 nan 0.000 0.480 233 F N 0.946 120.157 119.950 -1.233 0.000 2.654 233 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 233 F C -1.903 173.470 175.800 -0.713 0.000 1.108 233 F CA -0.394 57.013 58.000 -0.987 0.000 0.957 233 F CB 1.876 40.024 39.000 -1.421 0.000 1.309 233 F HN 0.934 nan 8.300 nan 0.000 0.446 234 Q N 4.080 123.106 119.800 -1.290 0.000 2.352 234 Q HA 0.817 5.157 4.340 -0.000 0.000 0.270 234 Q C -2.219 173.281 176.000 -0.834 0.000 1.006 234 Q CA -1.258 54.073 55.803 -0.788 0.000 0.880 234 Q CB 2.156 30.637 28.738 -0.429 0.000 1.392 234 Q HN 0.976 nan 8.270 nan 0.000 0.401 235 A N 1.396 123.983 122.820 -0.388 0.000 2.449 235 A HA 0.838 5.157 4.320 -0.000 0.000 0.302 235 A C -1.138 176.432 177.584 -0.023 0.000 1.048 235 A CA -0.676 51.290 52.037 -0.117 0.000 0.708 235 A CB 2.381 21.440 19.000 0.099 0.000 1.274 235 A HN 0.568 nan 8.150 nan 0.000 0.410 236 S N 1.310 117.018 115.700 0.013 0.000 2.647 236 S HA 0.501 4.971 4.470 -0.000 0.000 0.300 236 S C -1.064 173.548 174.600 0.021 0.000 1.129 236 S CA -0.350 57.855 58.200 0.007 0.000 1.029 236 S CB 1.076 64.267 63.200 -0.015 0.000 1.007 236 S HN 0.631 nan 8.310 nan 0.000 0.484 237 L N 5.908 127.132 121.223 0.001 0.000 2.264 237 L HA 0.426 4.766 4.340 -0.000 0.000 0.287 237 L C -2.196 174.661 176.870 -0.023 0.000 1.039 237 L CA -2.280 52.540 54.840 -0.033 0.000 0.829 237 L CB 1.482 43.459 42.059 -0.137 0.000 1.211 237 L HN 0.359 nan 8.230 nan 0.000 0.427 238 P HA 0.218 nan 4.420 nan 0.000 0.269 238 P C -0.822 176.476 177.300 -0.004 0.000 1.263 238 P CA 0.288 63.386 63.100 -0.003 0.000 0.813 238 P CB 1.117 32.818 31.700 0.001 0.000 0.868 239 E N 0.000 120.201 120.200 0.002 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.408 56.400 0.013 0.000 0.976 239 E CB 0.000 29.708 29.700 0.014 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440