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 2yxg_1_B DATA FIRST_RESID 2 DATA SEQUENCE FKGVYPAIIT PFKNKEVDFD GLEENINFLI ENGVSGIVAV GTTGESPTLS DATA SEQUENCE HEEHKKVIEK VVDVVNGRVQ VIAGAGSNCT EEAIELSVFA EDVGADAVLS DATA SEQUENCE ITPYYNKPTQ EGLRKHFGKV AESINLPIVL YNVPSRTAVN LEPKTVKLLA DATA SEQUENCE EEYSNISAVK EANPNLSQVS ELIHDAKITV LSGNDELTLP IIALGGKGVI DATA SEQUENCE SVVANIVPKE FVEMVNYALE GDFEKAREIH YKLFPLMKAM FIETNPIPVK DATA SEQUENCE TALNMMGRPA GELRLPLCEM SEEHKKILEN VLKDLGLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.890 175.800 0.150 0.000 0.967 2 F CA 0.000 58.044 58.000 0.074 0.000 1.383 2 F CB 0.000 38.937 39.000 -0.105 0.000 1.145 3 K N 2.151 122.821 120.400 0.450 0.000 2.543 3 K HA 0.708 5.022 4.320 -0.010 0.000 0.255 3 K C 0.034 176.763 176.600 0.214 0.000 0.934 3 K CA 0.102 56.554 56.287 0.275 0.000 0.810 3 K CB 2.424 35.000 32.500 0.126 0.000 1.315 3 K HN 1.247 nan 8.250 nan 0.000 0.433 4 G N 0.813 109.691 108.800 0.130 0.000 2.466 4 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.218 4 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.218 4 G C -1.456 173.426 174.900 -0.029 0.000 1.237 4 G CA -0.386 44.700 45.100 -0.023 0.000 0.954 4 G HN 0.512 nan 8.290 nan 0.000 0.580 5 V N 1.182 120.982 119.914 -0.191 0.000 2.347 5 V HA 0.571 4.685 4.120 -0.010 0.000 0.280 5 V C -0.831 175.093 176.094 -0.283 0.000 1.021 5 V CA -0.366 61.888 62.300 -0.077 0.000 0.847 5 V CB 0.871 32.710 31.823 0.027 0.000 0.990 5 V HN 0.586 nan 8.190 nan 0.000 0.444 6 Y N 6.794 127.124 120.300 0.050 0.000 2.478 6 Y HA 0.393 4.936 4.550 -0.011 0.000 0.329 6 Y C -2.078 173.824 175.900 0.003 0.000 0.967 6 Y CA -3.098 55.013 58.100 0.018 0.000 1.255 6 Y CB 1.227 39.679 38.460 -0.015 0.000 1.103 6 Y HN 0.457 nan 8.280 nan 0.000 0.497 7 P HA 0.015 nan 4.420 nan 0.000 0.264 7 P C -0.400 176.922 177.300 0.037 0.000 1.193 7 P CA 0.129 63.258 63.100 0.048 0.000 0.763 7 P CB 1.007 32.722 31.700 0.025 0.000 0.810 8 A N 5.752 128.572 122.820 -0.001 0.000 2.415 8 A HA 0.412 4.726 4.320 -0.010 0.000 0.309 8 A C 0.847 178.413 177.584 -0.030 0.000 1.356 8 A CA -0.789 51.233 52.037 -0.025 0.000 0.998 8 A CB -0.992 17.975 19.000 -0.054 0.000 1.145 8 A HN 0.611 nan 8.150 nan 0.000 0.545 9 I N 1.496 122.050 120.570 -0.027 0.000 2.638 9 I HA 0.516 4.680 4.170 -0.010 0.000 0.286 9 I C 0.462 176.536 176.117 -0.072 0.000 1.088 9 I CA -0.802 60.473 61.300 -0.041 0.000 1.397 9 I CB 0.593 38.574 38.000 -0.031 0.000 1.414 9 I HN 0.636 nan 8.210 nan 0.000 0.566 10 I N 1.632 122.145 120.570 -0.095 0.000 2.882 10 I HA 0.276 4.440 4.170 -0.010 0.000 0.286 10 I C 0.049 176.043 176.117 -0.206 0.000 1.139 10 I CA -0.015 61.198 61.300 -0.144 0.000 1.379 10 I CB 0.566 38.473 38.000 -0.156 0.000 1.410 10 I HN 0.574 nan 8.210 nan 0.000 0.594 11 T N 5.814 120.185 114.554 -0.305 0.000 2.781 11 T HA 0.380 4.724 4.350 -0.010 0.000 0.305 11 T C -2.362 171.858 174.700 -0.799 0.000 1.001 11 T CA -1.041 60.779 62.100 -0.466 0.000 0.950 11 T CB 0.493 69.103 68.868 -0.430 0.000 0.955 11 T HN 0.536 nan 8.240 nan 0.000 0.471 12 P HA 0.430 nan 4.420 nan 0.000 0.275 12 P C -1.011 175.902 177.300 -0.646 0.000 1.228 12 P CA -0.516 62.258 63.100 -0.542 0.000 0.786 12 P CB 0.592 32.124 31.700 -0.280 0.000 0.927 13 F N 0.948 120.838 119.950 -0.100 0.000 2.561 13 F HA 0.641 5.158 4.527 -0.017 0.000 0.321 13 F C 0.687 176.446 175.800 -0.069 0.000 1.065 13 F CA -0.696 57.247 58.000 -0.096 0.000 0.934 13 F CB 2.249 41.205 39.000 -0.073 0.000 1.215 13 F HN 0.173 nan 8.300 nan 0.000 0.471 14 K N 1.604 122.101 120.400 0.162 0.000 2.553 14 K HA 0.321 4.635 4.320 -0.010 0.000 0.250 14 K C -0.932 175.708 176.600 0.065 0.000 0.953 14 K CA -0.547 55.788 56.287 0.081 0.000 0.800 14 K CB 0.855 33.382 32.500 0.044 0.000 1.243 14 K HN 0.658 nan 8.250 nan 0.000 0.435 15 N N 4.498 123.223 118.700 0.042 0.000 2.725 15 N HA -0.186 4.548 4.740 -0.010 0.000 0.251 15 N C -0.856 174.657 175.510 0.006 0.000 1.031 15 N CA 1.244 54.306 53.050 0.021 0.000 0.720 15 N CB -0.521 37.980 38.487 0.023 0.000 0.930 15 N HN 0.874 nan 8.380 nan 0.000 0.543 16 K N -3.044 117.346 120.400 -0.016 0.000 3.472 16 K HA -0.196 4.118 4.320 -0.010 0.000 0.315 16 K C -0.016 176.519 176.600 -0.108 0.000 1.320 16 K CA 1.435 57.667 56.287 -0.091 0.000 0.962 16 K CB -0.780 31.674 32.500 -0.078 0.000 1.251 16 K HN 0.596 nan 8.250 nan 0.000 0.443 17 E N -0.058 120.141 120.200 -0.002 0.000 2.320 17 E HA 0.388 4.732 4.350 -0.010 0.000 0.264 17 E C -0.065 176.632 176.600 0.161 0.000 0.923 17 E CA -1.011 55.418 56.400 0.048 0.000 0.796 17 E CB 1.591 31.335 29.700 0.074 0.000 1.262 17 E HN -0.135 nan 8.360 nan 0.000 0.428 18 V N 1.924 121.899 119.914 0.102 0.000 2.540 18 V HA -0.093 4.021 4.120 -0.010 0.000 0.297 18 V C 0.438 176.361 176.094 -0.285 0.000 1.024 18 V CA 0.346 62.559 62.300 -0.145 0.000 1.105 18 V CB 0.167 31.623 31.823 -0.610 0.000 0.938 18 V HN 0.517 nan 8.190 nan 0.000 0.482 19 D N 4.337 124.586 120.400 -0.250 0.000 2.483 19 D HA 0.191 4.825 4.640 -0.010 0.000 0.220 19 D C 0.667 176.847 176.300 -0.200 0.000 1.173 19 D CA -0.191 53.722 54.000 -0.144 0.000 0.964 19 D CB 0.185 40.928 40.800 -0.094 0.000 1.046 19 D HN 0.374 nan 8.370 nan 0.000 0.517 20 F N 1.071 121.030 119.950 0.016 0.000 2.186 20 F HA -0.117 4.406 4.527 -0.006 0.000 0.299 20 F C 2.039 177.840 175.800 0.002 0.000 1.090 20 F CA 0.775 58.780 58.000 0.009 0.000 1.307 20 F CB -0.030 38.981 39.000 0.019 0.000 1.019 20 F HN 0.264 nan 8.300 nan 0.000 0.489 21 D N -0.090 120.409 120.400 0.165 0.000 2.104 21 D HA -0.142 4.492 4.640 -0.010 0.000 0.194 21 D C 2.551 178.875 176.300 0.040 0.000 0.994 21 D CA 1.570 55.623 54.000 0.089 0.000 0.830 21 D CB -1.086 39.754 40.800 0.066 0.000 0.959 21 D HN 0.319 nan 8.370 nan 0.000 0.452 22 G N 0.869 109.671 108.800 0.004 0.000 2.418 22 G HA2 -0.229 3.725 3.960 -0.010 0.000 0.217 22 G HA3 -0.229 3.725 3.960 -0.010 0.000 0.217 22 G C 1.623 176.498 174.900 -0.041 0.000 1.158 22 G CA 0.648 45.727 45.100 -0.036 0.000 0.771 22 G HN 0.214 nan 8.290 nan 0.000 0.545 23 L N 0.753 121.947 121.223 -0.048 0.000 1.970 23 L HA -0.072 4.262 4.340 -0.010 0.000 0.212 23 L C 2.668 179.549 176.870 0.017 0.000 1.071 23 L CA 2.774 57.591 54.840 -0.038 0.000 0.751 23 L CB -0.830 41.200 42.059 -0.049 0.000 0.889 23 L HN 0.460 nan 8.230 nan 0.000 0.432 24 E N -0.589 119.643 120.200 0.053 0.000 2.048 24 E HA -0.355 3.989 4.350 -0.010 0.000 0.202 24 E C 2.142 178.772 176.600 0.050 0.000 1.021 24 E CA 1.904 58.339 56.400 0.059 0.000 0.825 24 E CB -0.338 29.403 29.700 0.068 0.000 0.756 24 E HN 0.671 nan 8.360 nan 0.000 0.454 25 E N 0.009 120.233 120.200 0.039 0.000 2.070 25 E HA -0.294 4.050 4.350 -0.010 0.000 0.197 25 E C 1.914 178.554 176.600 0.067 0.000 1.004 25 E CA 1.723 58.147 56.400 0.041 0.000 0.805 25 E CB -0.127 29.579 29.700 0.010 0.000 0.744 25 E HN 0.234 nan 8.360 nan 0.000 0.451 26 N N 0.674 119.395 118.700 0.034 0.000 2.069 26 N HA -0.169 4.565 4.740 -0.010 0.000 0.191 26 N C 2.050 177.632 175.510 0.121 0.000 1.031 26 N CA 1.509 54.595 53.050 0.060 0.000 0.852 26 N CB -0.394 38.090 38.487 -0.006 0.000 1.018 26 N HN 0.314 nan 8.380 nan 0.000 0.423 27 I N 1.129 121.743 120.570 0.073 0.000 2.163 27 I HA -0.294 3.870 4.170 -0.010 0.000 0.243 27 I C 1.711 177.870 176.117 0.070 0.000 1.085 27 I CA 1.226 62.564 61.300 0.064 0.000 1.347 27 I CB -0.367 37.662 38.000 0.048 0.000 1.044 27 I HN 0.206 nan 8.210 nan 0.000 0.408 28 N N 0.254 119.001 118.700 0.079 0.000 2.120 28 N HA -0.232 4.502 4.740 -0.010 0.000 0.188 28 N C 1.868 177.426 175.510 0.079 0.000 1.024 28 N CA 1.156 54.246 53.050 0.065 0.000 0.852 28 N CB -0.213 38.313 38.487 0.066 0.000 1.003 28 N HN 0.210 nan 8.380 nan 0.000 0.424 29 F N 1.721 121.664 119.950 -0.012 0.000 2.095 29 F HA -0.141 4.382 4.527 -0.007 0.000 0.298 29 F C 1.763 177.552 175.800 -0.017 0.000 1.104 29 F CA 1.320 59.311 58.000 -0.015 0.000 1.232 29 F CB -0.293 38.696 39.000 -0.019 0.000 0.987 29 F HN -0.037 nan 8.300 nan 0.000 0.475 30 L N -0.181 121.037 121.223 -0.008 0.000 2.046 30 L HA -0.218 4.116 4.340 -0.010 0.000 0.208 30 L C 2.485 179.267 176.870 -0.147 0.000 1.077 30 L CA 1.310 56.086 54.840 -0.106 0.000 0.747 30 L CB -0.692 41.382 42.059 0.024 0.000 0.896 30 L HN 0.186 nan 8.230 nan 0.000 0.432 31 I N -0.125 120.392 120.570 -0.088 0.000 2.142 31 I HA -0.287 3.877 4.170 -0.010 0.000 0.240 31 I C 2.616 178.659 176.117 -0.122 0.000 1.078 31 I CA 1.318 62.567 61.300 -0.084 0.000 1.343 31 I CB -0.234 37.741 38.000 -0.041 0.000 1.046 31 I HN 0.260 nan 8.210 nan 0.000 0.405 32 E N 1.300 121.415 120.200 -0.142 0.000 2.219 32 E HA -0.226 4.118 4.350 -0.010 0.000 0.198 32 E C 1.334 177.809 176.600 -0.208 0.000 0.998 32 E CA 1.397 57.704 56.400 -0.156 0.000 0.818 32 E CB -0.103 29.513 29.700 -0.141 0.000 0.741 32 E HN 0.393 nan 8.360 nan 0.000 0.477 33 N N -1.116 117.409 118.700 -0.293 0.000 2.238 33 N HA 0.145 4.879 4.740 -0.010 0.000 0.222 33 N C 0.263 175.659 175.510 -0.190 0.000 1.133 33 N CA 0.669 53.545 53.050 -0.290 0.000 0.854 33 N CB 1.315 39.509 38.487 -0.488 0.000 1.041 33 N HN 0.298 nan 8.380 nan 0.000 0.510 34 G N 0.584 109.290 108.800 -0.156 0.000 2.179 34 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.220 34 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.220 34 G C 0.274 175.097 174.900 -0.128 0.000 0.990 34 G CA 0.217 45.241 45.100 -0.127 0.000 0.646 34 G HN 0.260 nan 8.290 nan 0.000 0.517 35 V N -0.766 119.071 119.914 -0.129 0.000 2.963 35 V HA 0.667 4.781 4.120 -0.010 0.000 0.306 35 V C 1.353 177.325 176.094 -0.204 0.000 1.077 35 V CA 1.170 63.380 62.300 -0.150 0.000 1.124 35 V CB 1.356 33.112 31.823 -0.112 0.000 0.987 35 V HN 0.401 nan 8.190 nan 0.000 0.487 36 S N 2.514 117.995 115.700 -0.364 0.000 2.527 36 S HA 0.453 4.917 4.470 -0.010 0.000 0.222 36 S C 0.723 175.106 174.600 -0.361 0.000 0.985 36 S CA 0.644 58.578 58.200 -0.443 0.000 0.921 36 S CB -0.106 62.670 63.200 -0.708 0.000 0.772 36 S HN 1.618 nan 8.310 nan 0.000 0.529 37 G N 0.433 109.057 108.800 -0.293 0.000 2.342 37 G HA2 0.472 4.426 3.960 -0.010 0.000 0.297 37 G HA3 0.472 4.426 3.960 -0.010 0.000 0.297 37 G C -2.174 172.810 174.900 0.141 0.000 1.313 37 G CA -0.757 44.402 45.100 0.097 0.000 0.830 37 G HN 0.026 nan 8.290 nan 0.000 0.506 38 I N 0.703 121.393 120.570 0.199 0.000 2.498 38 I HA 0.462 4.626 4.170 -0.010 0.000 0.290 38 I C -0.320 175.868 176.117 0.119 0.000 1.032 38 I CA -0.925 60.451 61.300 0.126 0.000 1.073 38 I CB 1.513 39.557 38.000 0.074 0.000 1.251 38 I HN 0.246 nan 8.210 nan 0.000 0.426 39 V N 5.321 125.281 119.914 0.077 0.000 2.347 39 V HA 0.650 4.764 4.120 -0.010 0.000 0.280 39 V C 0.492 176.586 176.094 0.001 0.000 1.021 39 V CA -0.599 61.711 62.300 0.017 0.000 0.847 39 V CB 1.358 33.158 31.823 -0.038 0.000 0.990 39 V HN 0.855 nan 8.190 nan 0.000 0.444 40 A N 3.769 126.589 122.820 0.001 0.000 2.305 40 A HA 0.706 5.020 4.320 -0.010 0.000 0.322 40 A C 0.380 177.934 177.584 -0.050 0.000 1.187 40 A CA -0.515 51.510 52.037 -0.020 0.000 0.825 40 A CB 1.195 20.194 19.000 -0.001 0.000 1.164 40 A HN 1.528 nan 8.150 nan 0.000 0.498 41 V N 1.774 121.635 119.914 -0.088 0.000 5.767 41 V HA -0.237 3.877 4.120 -0.010 0.000 0.311 41 V C 1.170 177.241 176.094 -0.038 0.000 0.532 41 V CA 1.132 63.348 62.300 -0.141 0.000 0.659 41 V CB -2.238 29.335 31.823 -0.417 0.000 0.353 41 V HN 1.542 nan 8.190 nan 0.000 1.082 42 G N 0.090 108.888 108.800 -0.002 0.000 2.574 42 G HA2 0.435 4.389 3.960 -0.010 0.000 0.248 42 G HA3 0.435 4.389 3.960 -0.010 0.000 0.248 42 G C 0.980 175.915 174.900 0.058 0.000 1.422 42 G CA 0.517 45.648 45.100 0.052 0.000 1.051 42 G HN 0.390 nan 8.290 nan 0.000 0.560 43 T N -0.192 114.416 114.554 0.091 0.000 2.708 43 T HA -0.180 4.164 4.350 -0.010 0.000 0.266 43 T C 2.648 177.367 174.700 0.033 0.000 1.037 43 T CA 2.208 64.351 62.100 0.072 0.000 1.146 43 T CB -0.604 68.338 68.868 0.123 0.000 0.865 43 T HN 0.659 nan 8.240 nan 0.000 0.435 44 T N 1.011 115.577 114.554 0.019 0.000 2.849 44 T HA -0.028 4.316 4.350 -0.010 0.000 0.270 44 T C 1.856 176.535 174.700 -0.036 0.000 1.066 44 T CA 1.539 63.633 62.100 -0.010 0.000 1.130 44 T CB -0.694 68.163 68.868 -0.018 0.000 0.864 44 T HN 0.426 nan 8.240 nan 0.000 0.481 45 G N 0.127 108.904 108.800 -0.037 0.000 3.262 45 G HA2 0.254 4.208 3.960 -0.010 0.000 0.228 45 G HA3 0.254 4.208 3.960 -0.010 0.000 0.228 45 G C 0.082 174.961 174.900 -0.035 0.000 1.197 45 G CA -0.035 45.023 45.100 -0.070 0.000 0.819 45 G HN 0.695 nan 8.290 nan 0.000 0.531 46 E N 0.043 120.249 120.200 0.010 0.000 2.328 46 E HA -0.295 4.049 4.350 -0.010 0.000 0.233 46 E C 1.902 178.552 176.600 0.083 0.000 1.219 46 E CA 0.252 56.690 56.400 0.063 0.000 0.717 46 E CB -1.469 28.314 29.700 0.139 0.000 1.210 46 E HN 0.655 nan 8.360 nan 0.000 0.381 47 S N -1.003 114.738 115.700 0.068 0.000 2.387 47 S HA -0.151 4.313 4.470 -0.010 0.000 0.230 47 S C -0.641 174.035 174.600 0.127 0.000 1.035 47 S CA 1.165 59.440 58.200 0.124 0.000 1.014 47 S CB -0.761 62.546 63.200 0.179 0.000 0.836 47 S HN 0.206 nan 8.310 nan 0.000 0.466 48 P HA -0.007 nan 4.420 nan 0.000 0.221 48 P C 1.248 178.576 177.300 0.047 0.000 1.145 48 P CA 1.590 64.710 63.100 0.032 0.000 0.795 48 P CB -0.413 31.261 31.700 -0.043 0.000 0.775 49 T N -5.138 109.454 114.554 0.062 0.000 3.085 49 T HA 0.259 4.603 4.350 -0.010 0.000 0.264 49 T C 0.405 175.137 174.700 0.053 0.000 1.019 49 T CA -0.236 61.889 62.100 0.041 0.000 0.910 49 T CB -0.488 68.393 68.868 0.021 0.000 1.059 49 T HN -0.084 nan 8.240 nan 0.000 0.542 50 L N 3.210 124.497 121.223 0.107 0.000 2.326 50 L HA 0.489 4.823 4.340 -0.010 0.000 0.278 50 L C 1.044 177.981 176.870 0.112 0.000 1.092 50 L CA -0.918 53.994 54.840 0.120 0.000 0.810 50 L CB 1.165 43.320 42.059 0.160 0.000 1.153 50 L HN 0.344 nan 8.230 nan 0.000 0.439 51 S N 1.038 116.790 115.700 0.086 0.000 2.587 51 S HA -0.068 4.396 4.470 -0.010 0.000 0.260 51 S C 1.252 175.934 174.600 0.137 0.000 1.353 51 S CA -0.158 58.099 58.200 0.094 0.000 0.995 51 S CB 0.461 63.703 63.200 0.070 0.000 0.912 51 S HN 0.783 nan 8.310 nan 0.000 0.568 52 H N 0.874 119.956 119.070 0.019 0.000 2.352 52 H HA -0.124 4.426 4.556 -0.010 0.000 0.299 52 H C 1.572 176.886 175.328 -0.024 0.000 1.097 52 H CA 2.386 58.417 56.048 -0.028 0.000 1.311 52 H CB -0.058 29.668 29.762 -0.060 0.000 1.377 52 H HN 0.789 nan 8.280 nan 0.000 0.504 53 E N 0.609 120.781 120.200 -0.046 0.000 2.072 53 E HA -0.109 4.235 4.350 -0.010 0.000 0.191 53 E C 2.292 178.893 176.600 0.001 0.000 0.985 53 E CA 1.081 57.432 56.400 -0.081 0.000 0.801 53 E CB -0.058 29.645 29.700 0.005 0.000 0.750 53 E HN 0.617 nan 8.360 nan 0.000 0.452 54 E N -0.254 119.989 120.200 0.073 0.000 2.110 54 E HA -0.223 4.121 4.350 -0.010 0.000 0.193 54 E C 2.012 178.687 176.600 0.125 0.000 0.988 54 E CA 1.043 57.520 56.400 0.128 0.000 0.804 54 E CB -0.178 29.597 29.700 0.125 0.000 0.745 54 E HN 0.331 nan 8.360 nan 0.000 0.458 55 H N 1.710 120.775 119.070 -0.009 0.000 2.290 55 H HA -0.111 4.439 4.556 -0.010 0.000 0.298 55 H C 1.785 177.082 175.328 -0.052 0.000 1.087 55 H CA 1.837 57.874 56.048 -0.019 0.000 1.291 55 H CB 0.222 29.960 29.762 -0.040 0.000 1.369 55 H HN 0.008 nan 8.280 nan 0.000 0.492 56 K N 0.389 120.774 120.400 -0.026 0.000 2.057 56 K HA -0.129 4.185 4.320 -0.010 0.000 0.207 56 K C 2.517 179.210 176.600 0.154 0.000 1.049 56 K CA 1.430 57.562 56.287 -0.258 0.000 0.931 56 K CB 0.097 32.052 32.500 -0.908 0.000 0.714 56 K HN 0.138 nan 8.250 nan 0.000 0.440 57 K N 0.463 120.943 120.400 0.134 0.000 2.057 57 K HA -0.099 4.215 4.320 -0.010 0.000 0.207 57 K C 1.957 178.765 176.600 0.347 0.000 1.049 57 K CA 1.012 57.437 56.287 0.230 0.000 0.931 57 K CB -0.055 32.612 32.500 0.278 0.000 0.714 57 K HN -0.088 nan 8.250 nan 0.000 0.440 58 V N 1.385 121.475 119.914 0.293 0.000 2.287 58 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 58 V C 2.109 178.303 176.094 0.167 0.000 1.053 58 V CA 1.823 64.251 62.300 0.212 0.000 1.027 58 V CB -0.397 31.436 31.823 0.017 0.000 0.646 58 V HN 0.299 nan 8.190 nan 0.000 0.447 59 I N -0.106 120.559 120.570 0.159 0.000 2.163 59 I HA -0.301 3.863 4.170 -0.010 0.000 0.243 59 I C 2.635 178.857 176.117 0.174 0.000 1.085 59 I CA 2.140 63.547 61.300 0.179 0.000 1.347 59 I CB -0.437 37.746 38.000 0.305 0.000 1.044 59 I HN 0.440 nan 8.210 nan 0.000 0.408 60 E N 1.389 121.728 120.200 0.231 0.000 2.049 60 E HA -0.352 3.992 4.350 -0.010 0.000 0.198 60 E C 2.143 178.805 176.600 0.103 0.000 1.007 60 E CA 1.985 58.473 56.400 0.146 0.000 0.809 60 E CB -0.009 29.795 29.700 0.174 0.000 0.749 60 E HN 0.196 nan 8.360 nan 0.000 0.450 61 K N 0.117 120.601 120.400 0.140 0.000 2.057 61 K HA -0.124 4.190 4.320 -0.010 0.000 0.207 61 K C 1.945 178.613 176.600 0.113 0.000 1.049 61 K CA 1.440 57.810 56.287 0.137 0.000 0.931 61 K CB -0.309 32.364 32.500 0.288 0.000 0.714 61 K HN 0.079 nan 8.250 nan 0.000 0.440 62 V N -0.038 119.941 119.914 0.109 0.000 2.295 62 V HA -0.229 3.885 4.120 -0.010 0.000 0.246 62 V C 2.246 178.375 176.094 0.059 0.000 1.049 62 V CA 1.718 64.063 62.300 0.075 0.000 1.024 62 V CB -0.357 31.503 31.823 0.062 0.000 0.648 62 V HN 0.160 nan 8.190 nan 0.000 0.447 63 V N 0.355 120.301 119.914 0.053 0.000 2.332 63 V HA -0.295 3.819 4.120 -0.010 0.000 0.248 63 V C 2.286 178.396 176.094 0.027 0.000 1.055 63 V CA 2.353 64.671 62.300 0.032 0.000 1.038 63 V CB -0.714 31.115 31.823 0.010 0.000 0.651 63 V HN 0.567 nan 8.190 nan 0.000 0.450 64 D N -0.262 120.156 120.400 0.031 0.000 2.097 64 D HA -0.110 4.524 4.640 -0.010 0.000 0.197 64 D C 2.164 178.479 176.300 0.026 0.000 0.984 64 D CA 1.243 55.256 54.000 0.022 0.000 0.826 64 D CB -0.387 40.424 40.800 0.018 0.000 0.973 64 D HN 0.310 nan 8.370 nan 0.000 0.460 65 V N 0.678 120.615 119.914 0.038 0.000 2.270 65 V HA -0.197 3.917 4.120 -0.010 0.000 0.245 65 V C 2.679 178.791 176.094 0.031 0.000 1.043 65 V CA 1.034 63.357 62.300 0.038 0.000 1.014 65 V CB -0.547 31.307 31.823 0.051 0.000 0.645 65 V HN 0.045 nan 8.190 nan 0.000 0.447 66 V N 0.010 119.944 119.914 0.033 0.000 2.324 66 V HA -0.272 3.842 4.120 -0.010 0.000 0.250 66 V C 1.536 177.643 176.094 0.020 0.000 1.060 66 V CA 1.897 64.213 62.300 0.028 0.000 1.042 66 V CB -1.244 30.600 31.823 0.035 0.000 0.650 66 V HN 0.888 nan 8.190 nan 0.000 0.450 67 N N -0.203 118.508 118.700 0.018 0.000 2.716 67 N HA -0.223 4.511 4.740 -0.010 0.000 0.250 67 N C 0.806 176.321 175.510 0.009 0.000 1.033 67 N CA 1.464 54.521 53.050 0.011 0.000 0.727 67 N CB -1.295 37.198 38.487 0.010 0.000 0.950 67 N HN 0.917 nan 8.380 nan 0.000 0.541 68 G N -1.131 107.677 108.800 0.012 0.000 2.189 68 G HA2 -0.431 3.523 3.960 -0.010 0.000 0.267 68 G HA3 -0.431 3.523 3.960 -0.010 0.000 0.267 68 G C 1.208 176.115 174.900 0.011 0.000 0.975 68 G CA 0.887 45.994 45.100 0.011 0.000 0.644 68 G HN 0.646 nan 8.290 nan 0.000 0.537 69 R N -0.302 120.204 120.500 0.010 0.000 2.083 69 R HA 0.171 4.505 4.340 -0.010 0.000 0.237 69 R C 1.585 177.889 176.300 0.006 0.000 1.137 69 R CA 2.038 58.141 56.100 0.003 0.000 0.951 69 R CB -0.285 30.015 30.300 -0.001 0.000 0.851 69 R HN 0.976 nan 8.270 nan 0.000 0.434 70 V N -2.981 116.944 119.914 0.019 0.000 3.160 70 V HA 0.320 4.434 4.120 -0.010 0.000 0.310 70 V C -0.874 175.264 176.094 0.074 0.000 1.181 70 V CA -1.378 60.942 62.300 0.034 0.000 1.047 70 V CB 1.967 33.798 31.823 0.014 0.000 1.068 70 V HN 0.026 nan 8.190 nan 0.000 0.441 71 Q N 0.599 120.479 119.800 0.133 0.000 2.337 71 Q HA 0.501 4.835 4.340 -0.010 0.000 0.270 71 Q C -0.801 175.305 176.000 0.178 0.000 1.002 71 Q CA -0.136 55.774 55.803 0.179 0.000 0.888 71 Q CB 1.606 30.529 28.738 0.307 0.000 1.222 71 Q HN 0.650 nan 8.270 nan 0.000 0.400 72 V N 5.186 125.177 119.914 0.129 0.000 2.347 72 V HA 0.309 4.423 4.120 -0.010 0.000 0.280 72 V C -0.193 175.961 176.094 0.100 0.000 1.021 72 V CA -0.401 61.962 62.300 0.105 0.000 0.847 72 V CB 0.846 32.710 31.823 0.068 0.000 0.990 72 V HN 0.604 nan 8.190 nan 0.000 0.444 73 I N 4.671 125.291 120.570 0.083 0.000 2.312 73 I HA 0.591 4.755 4.170 -0.010 0.000 0.290 73 I C 0.560 176.695 176.117 0.030 0.000 1.008 73 I CA -0.340 60.977 61.300 0.030 0.000 1.226 73 I CB 1.480 39.430 38.000 -0.083 0.000 1.371 73 I HN 0.616 nan 8.210 nan 0.000 0.468 74 A N 5.154 128.007 122.820 0.055 0.000 2.260 74 A HA 0.625 4.939 4.320 -0.010 0.000 0.308 74 A C 0.630 178.282 177.584 0.113 0.000 1.254 74 A CA -0.501 51.590 52.037 0.090 0.000 0.874 74 A CB 0.444 19.521 19.000 0.128 0.000 1.153 74 A HN 0.862 nan 8.150 nan 0.000 0.527 75 G N 1.366 110.230 108.800 0.107 0.000 2.202 75 G HA2 0.530 4.484 3.960 -0.010 0.000 0.251 75 G HA3 0.530 4.484 3.960 -0.010 0.000 0.251 75 G C 0.312 175.398 174.900 0.310 0.000 1.219 75 G CA 0.773 45.976 45.100 0.172 0.000 0.943 75 G HN 1.504 nan 8.290 nan 0.000 0.465 76 A N 1.872 124.854 122.820 0.271 0.000 3.502 76 A HA 1.060 5.374 4.320 -0.010 0.000 0.264 76 A C 0.602 178.327 177.584 0.235 0.000 1.099 76 A CA 0.289 52.478 52.037 0.253 0.000 0.690 76 A CB 0.519 19.641 19.000 0.204 0.000 1.449 76 A HN 2.647 nan 8.150 nan 0.000 0.700 77 G N -1.742 107.175 108.800 0.196 0.000 2.750 77 G HA2 0.464 4.418 3.960 -0.010 0.000 0.686 77 G HA3 0.464 4.418 3.960 -0.010 0.000 0.686 77 G C -0.200 174.851 174.900 0.251 0.000 1.395 77 G CA 0.712 45.961 45.100 0.249 0.000 0.918 77 G HN 2.344 nan 8.290 nan 0.000 0.594 78 S N -0.318 115.515 115.700 0.223 0.000 2.683 78 S HA 0.482 4.946 4.470 -0.010 0.000 0.278 78 S C 0.592 175.098 174.600 -0.156 0.000 1.059 78 S CA 0.536 58.818 58.200 0.136 0.000 0.847 78 S CB 0.594 63.856 63.200 0.103 0.000 1.078 78 S HN 2.031 nan 8.310 nan 0.000 0.456 79 N N 0.826 119.217 118.700 -0.514 0.000 2.449 79 N HA 0.089 4.823 4.740 -0.010 0.000 0.191 79 N C 0.263 175.583 175.510 -0.317 0.000 1.161 79 N CA 0.112 52.783 53.050 -0.632 0.000 0.863 79 N CB -0.423 37.520 38.487 -0.906 0.000 0.980 79 N HN 0.447 nan 8.380 nan 0.000 0.458 80 C N 0.783 119.998 119.300 -0.142 0.000 2.301 80 C HA 0.464 4.918 4.460 -0.010 0.000 0.323 80 C C 1.671 176.679 174.990 0.031 0.000 1.265 80 C CA -0.398 58.584 59.018 -0.060 0.000 1.503 80 C CB -0.159 27.557 27.740 -0.040 0.000 2.195 80 C HN 0.450 nan 8.230 nan 0.000 0.477 81 T N 2.269 116.865 114.554 0.069 0.000 2.708 81 T HA -0.173 4.171 4.350 -0.010 0.000 0.266 81 T C 1.653 176.339 174.700 -0.024 0.000 1.037 81 T CA 2.092 64.236 62.100 0.073 0.000 1.146 81 T CB -0.228 68.689 68.868 0.082 0.000 0.865 81 T HN 0.908 nan 8.240 nan 0.000 0.435 82 E N 0.779 120.969 120.200 -0.017 0.000 2.086 82 E HA -0.267 4.077 4.350 -0.010 0.000 0.200 82 E C 2.265 178.855 176.600 -0.016 0.000 1.012 82 E CA 1.628 58.015 56.400 -0.022 0.000 0.812 82 E CB -0.093 29.593 29.700 -0.023 0.000 0.743 82 E HN 0.621 nan 8.360 nan 0.000 0.453 83 E N -0.410 119.783 120.200 -0.011 0.000 2.110 83 E HA -0.198 4.146 4.350 -0.010 0.000 0.193 83 E C 1.909 178.521 176.600 0.021 0.000 0.988 83 E CA 0.950 57.348 56.400 -0.005 0.000 0.804 83 E CB -0.124 29.573 29.700 -0.006 0.000 0.745 83 E HN 0.322 nan 8.360 nan 0.000 0.458 84 A N 1.088 123.925 122.820 0.029 0.000 1.877 84 A HA -0.178 4.136 4.320 -0.010 0.000 0.216 84 A C 2.157 179.746 177.584 0.008 0.000 1.186 84 A CA 1.469 53.527 52.037 0.035 0.000 0.620 84 A CB -0.685 18.323 19.000 0.014 0.000 0.822 84 A HN 0.334 nan 8.150 nan 0.000 0.443 85 I N -0.609 119.943 120.570 -0.031 0.000 2.163 85 I HA -0.285 3.878 4.170 -0.010 0.000 0.243 85 I C 2.637 178.774 176.117 0.032 0.000 1.085 85 I CA 1.836 63.126 61.300 -0.016 0.000 1.347 85 I CB -0.416 37.565 38.000 -0.033 0.000 1.044 85 I HN 0.482 nan 8.210 nan 0.000 0.408 86 E N 1.260 121.484 120.200 0.039 0.000 2.058 86 E HA -0.231 4.113 4.350 -0.010 0.000 0.194 86 E C 2.368 179.046 176.600 0.129 0.000 0.997 86 E CA 1.420 57.866 56.400 0.077 0.000 0.801 86 E CB -0.062 29.674 29.700 0.060 0.000 0.746 86 E HN 0.485 nan 8.360 nan 0.000 0.450 87 L N 0.368 121.655 121.223 0.108 0.000 2.093 87 L HA -0.150 4.184 4.340 -0.010 0.000 0.208 87 L C 2.629 179.625 176.870 0.211 0.000 1.085 87 L CA 0.941 55.865 54.840 0.139 0.000 0.755 87 L CB -0.222 41.876 42.059 0.065 0.000 0.904 87 L HN 0.077 nan 8.230 nan 0.000 0.435 88 S N -0.630 115.154 115.700 0.141 0.000 2.357 88 S HA -0.114 4.350 4.470 -0.010 0.000 0.221 88 S C 2.013 176.674 174.600 0.102 0.000 1.031 88 S CA 0.894 59.163 58.200 0.116 0.000 0.982 88 S CB -0.150 63.092 63.200 0.069 0.000 0.853 88 S HN 0.136 nan 8.310 nan 0.000 0.458 89 V N 1.676 121.649 119.914 0.099 0.000 2.407 89 V HA -0.158 3.956 4.120 -0.010 0.000 0.248 89 V C 1.891 178.049 176.094 0.107 0.000 1.055 89 V CA 1.707 64.056 62.300 0.082 0.000 1.049 89 V CB -0.747 31.121 31.823 0.074 0.000 0.662 89 V HN 0.519 nan 8.190 nan 0.000 0.455 90 F N 1.690 121.666 119.950 0.045 0.000 2.134 90 F HA -0.161 4.359 4.527 -0.010 0.000 0.299 90 F C 2.268 178.100 175.800 0.054 0.000 1.097 90 F CA 1.532 59.560 58.000 0.047 0.000 1.264 90 F CB -0.528 38.501 39.000 0.048 0.000 1.001 90 F HN 0.077 nan 8.300 nan 0.000 0.479 91 A N -0.061 122.748 122.820 -0.019 0.000 1.902 91 A HA -0.248 4.066 4.320 -0.010 0.000 0.217 91 A C 2.257 179.749 177.584 -0.153 0.000 1.181 91 A CA 1.879 53.862 52.037 -0.090 0.000 0.623 91 A CB -1.054 17.998 19.000 0.088 0.000 0.818 91 A HN 0.612 nan 8.150 nan 0.000 0.443 92 E N -0.301 119.850 120.200 -0.082 0.000 2.028 92 E HA -0.226 4.118 4.350 -0.010 0.000 0.191 92 E C 1.334 177.866 176.600 -0.113 0.000 0.988 92 E CA 1.303 57.663 56.400 -0.066 0.000 0.799 92 E CB -0.140 29.548 29.700 -0.021 0.000 0.755 92 E HN 0.509 nan 8.360 nan 0.000 0.447 93 D N 0.109 120.422 120.400 -0.145 0.000 2.149 93 D HA -0.141 4.493 4.640 -0.010 0.000 0.198 93 D C 1.770 177.944 176.300 -0.210 0.000 0.990 93 D CA 0.711 54.625 54.000 -0.144 0.000 0.839 93 D CB -0.091 40.649 40.800 -0.100 0.000 0.948 93 D HN 0.096 nan 8.370 nan 0.000 0.460 94 V N -0.656 119.021 119.914 -0.395 0.000 3.461 94 V HA 0.177 4.291 4.120 -0.010 0.000 0.267 94 V C 1.310 177.284 176.094 -0.199 0.000 1.186 94 V CA 1.180 63.252 62.300 -0.379 0.000 1.154 94 V CB 0.022 31.395 31.823 -0.751 0.000 0.802 94 V HN 0.442 nan 8.190 nan 0.000 0.474 95 G N -0.353 108.355 108.800 -0.153 0.000 2.134 95 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.209 95 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.209 95 G C 0.285 175.156 174.900 -0.049 0.000 0.993 95 G CA 0.201 45.254 45.100 -0.078 0.000 0.669 95 G HN 1.140 nan 8.290 nan 0.000 0.519 96 A N -0.251 122.535 122.820 -0.057 0.000 2.429 96 A HA 0.544 4.858 4.320 -0.010 0.000 0.242 96 A C 1.143 178.735 177.584 0.014 0.000 1.088 96 A CA 0.870 52.904 52.037 -0.006 0.000 0.784 96 A CB 0.330 19.334 19.000 0.007 0.000 1.038 96 A HN 0.224 nan 8.150 nan 0.000 0.501 97 D N -0.450 119.978 120.400 0.046 0.000 2.392 97 D HA 0.390 5.024 4.640 -0.010 0.000 0.206 97 D C 0.468 176.821 176.300 0.088 0.000 1.046 97 D CA 1.392 55.426 54.000 0.057 0.000 0.865 97 D CB 0.548 41.392 40.800 0.073 0.000 0.969 97 D HN 0.710 nan 8.370 nan 0.000 0.509 98 A N -0.019 122.865 122.820 0.107 0.000 2.564 98 A HA 0.562 4.876 4.320 -0.010 0.000 0.291 98 A C -1.591 176.040 177.584 0.079 0.000 1.102 98 A CA -0.497 51.621 52.037 0.135 0.000 0.660 98 A CB 1.506 20.680 19.000 0.290 0.000 1.283 98 A HN -0.097 nan 8.150 nan 0.000 0.430 99 V N 0.443 120.395 119.914 0.062 0.000 2.680 99 V HA 0.606 4.720 4.120 -0.010 0.000 0.309 99 V C -1.070 175.028 176.094 0.007 0.000 1.052 99 V CA -0.506 61.826 62.300 0.053 0.000 0.908 99 V CB 1.647 33.514 31.823 0.073 0.000 1.001 99 V HN 0.897 nan 8.190 nan 0.000 0.431 100 L N 4.167 125.402 121.223 0.020 0.000 2.287 100 L HA 0.700 5.034 4.340 -0.010 0.000 0.287 100 L C -0.070 176.878 176.870 0.131 0.000 1.022 100 L CA 0.650 55.492 54.840 0.004 0.000 0.814 100 L CB 1.684 43.712 42.059 -0.053 0.000 1.217 100 L HN 0.622 nan 8.230 nan 0.000 0.420 101 S N 6.094 121.894 115.700 0.167 0.000 2.733 101 S HA 0.478 4.942 4.470 -0.010 0.000 0.307 101 S C -0.406 174.474 174.600 0.466 0.000 1.127 101 S CA -0.658 57.733 58.200 0.318 0.000 1.097 101 S CB 0.349 63.746 63.200 0.328 0.000 1.003 101 S HN 0.673 nan 8.310 nan 0.000 0.477 102 I N 5.116 125.960 120.570 0.456 0.000 2.638 102 I HA 0.234 4.398 4.170 -0.010 0.000 0.286 102 I C 0.864 177.231 176.117 0.417 0.000 1.088 102 I CA -0.239 61.296 61.300 0.392 0.000 1.397 102 I CB 1.101 39.270 38.000 0.282 0.000 1.414 102 I HN 0.722 nan 8.210 nan 0.000 0.566 103 T N 5.199 119.968 114.554 0.358 0.000 2.908 103 T HA 0.160 4.504 4.350 -0.010 0.000 0.301 103 T C -2.316 172.324 174.700 -0.099 0.000 1.019 103 T CA -1.085 61.096 62.100 0.136 0.000 1.152 103 T CB 0.174 69.109 68.868 0.112 0.000 0.966 103 T HN 0.362 nan 8.240 nan 0.000 0.540 104 P HA 0.027 nan 4.420 nan 0.000 0.261 104 P C -0.710 176.388 177.300 -0.338 0.000 1.158 104 P CA 0.299 63.069 63.100 -0.549 0.000 0.758 104 P CB -0.165 31.132 31.700 -0.670 0.000 0.763 105 Y N 2.665 122.928 120.300 -0.063 0.000 2.457 105 Y HA 0.474 5.019 4.550 -0.007 0.000 0.333 105 Y C 1.367 177.324 175.900 0.096 0.000 1.119 105 Y CA -1.201 56.901 58.100 0.004 0.000 1.143 105 Y CB 0.326 38.801 38.460 0.025 0.000 1.230 105 Y HN 0.544 nan 8.280 nan 0.000 0.469 106 Y N 1.642 121.997 120.300 0.092 0.000 2.749 106 Y HA -0.450 4.096 4.550 -0.008 0.000 0.482 106 Y C 1.155 177.039 175.900 -0.026 0.000 1.210 106 Y CA 2.215 60.347 58.100 0.054 0.000 2.729 106 Y CB -1.811 36.733 38.460 0.140 0.000 0.974 106 Y HN 0.798 nan 8.280 nan 0.000 0.548 107 N N 2.005 120.451 118.700 -0.423 0.000 2.521 107 N HA -0.021 4.713 4.740 -0.010 0.000 0.188 107 N C 0.114 175.457 175.510 -0.278 0.000 1.146 107 N CA 1.146 53.900 53.050 -0.492 0.000 0.893 107 N CB -0.404 37.803 38.487 -0.466 0.000 0.975 107 N HN 0.655 nan 8.380 nan 0.000 0.451 108 K N 0.440 120.726 120.400 -0.190 0.000 3.451 108 K HA -0.117 4.197 4.320 -0.010 0.000 0.273 108 K C -2.120 174.401 176.600 -0.132 0.000 0.944 108 K CA 0.365 56.576 56.287 -0.126 0.000 0.734 108 K CB -1.266 31.183 32.500 -0.085 0.000 1.437 108 K HN 0.477 nan 8.250 nan 0.000 0.454 109 P HA -0.008 nan 4.420 nan 0.000 0.272 109 P C 0.394 177.638 177.300 -0.093 0.000 1.240 109 P CA -0.160 62.855 63.100 -0.142 0.000 0.791 109 P CB 0.563 32.147 31.700 -0.193 0.000 0.978 110 T N -1.272 113.242 114.554 -0.068 0.000 2.726 110 T HA 0.036 4.380 4.350 -0.010 0.000 0.294 110 T C 1.409 176.096 174.700 -0.023 0.000 1.013 110 T CA -0.372 61.706 62.100 -0.037 0.000 0.996 110 T CB 0.205 69.057 68.868 -0.027 0.000 1.016 110 T HN 0.274 nan 8.240 nan 0.000 0.529 111 Q N -0.016 119.784 119.800 0.001 0.000 2.170 111 Q HA -0.118 4.216 4.340 -0.010 0.000 0.203 111 Q C 2.097 178.118 176.000 0.035 0.000 0.976 111 Q CA 1.687 57.506 55.803 0.026 0.000 0.858 111 Q CB -0.478 28.281 28.738 0.034 0.000 0.907 111 Q HN 0.858 nan 8.270 nan 0.000 0.433 112 E N 0.123 120.336 120.200 0.021 0.000 2.072 112 E HA -0.081 4.263 4.350 -0.010 0.000 0.190 112 E C 1.970 178.582 176.600 0.019 0.000 0.982 112 E CA 1.358 57.774 56.400 0.027 0.000 0.803 112 E CB -0.729 28.981 29.700 0.017 0.000 0.755 112 E HN 0.353 nan 8.360 nan 0.000 0.453 113 G N 0.983 109.777 108.800 -0.012 0.000 2.476 113 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.218 113 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.218 113 G C 1.629 176.502 174.900 -0.045 0.000 1.164 113 G CA 1.201 46.277 45.100 -0.040 0.000 0.768 113 G HN 0.325 nan 8.290 nan 0.000 0.560 114 L N -0.308 120.889 121.223 -0.043 0.000 2.046 114 L HA -0.027 4.307 4.340 -0.010 0.000 0.208 114 L C 2.932 179.867 176.870 0.108 0.000 1.077 114 L CA 1.301 56.113 54.840 -0.047 0.000 0.747 114 L CB -0.431 41.650 42.059 0.037 0.000 0.896 114 L HN 0.182 nan 8.230 nan 0.000 0.432 115 R N 0.898 121.485 120.500 0.144 0.000 2.080 115 R HA -0.204 4.130 4.340 -0.010 0.000 0.236 115 R C 2.332 178.731 176.300 0.164 0.000 1.137 115 R CA 1.781 57.996 56.100 0.193 0.000 0.943 115 R CB -0.073 30.315 30.300 0.147 0.000 0.846 115 R HN 0.260 nan 8.270 nan 0.000 0.431 116 K N -0.745 119.715 120.400 0.100 0.000 2.063 116 K HA -0.212 4.102 4.320 -0.010 0.000 0.208 116 K C 2.256 178.877 176.600 0.034 0.000 1.048 116 K CA 1.612 57.941 56.287 0.070 0.000 0.928 116 K CB -0.438 32.087 32.500 0.041 0.000 0.713 116 K HN 0.400 nan 8.250 nan 0.000 0.442 117 H N -0.122 118.880 119.070 -0.113 0.000 2.290 117 H HA -0.141 4.409 4.556 -0.010 0.000 0.298 117 H C 1.776 176.998 175.328 -0.177 0.000 1.087 117 H CA 1.883 57.799 56.048 -0.219 0.000 1.291 117 H CB 0.011 29.516 29.762 -0.429 0.000 1.369 117 H HN 0.104 nan 8.280 nan 0.000 0.492 118 F N 0.646 120.589 119.950 -0.011 0.000 2.293 118 F HA 0.012 4.533 4.527 -0.011 0.000 0.300 118 F C 2.841 178.484 175.800 -0.262 0.000 1.086 118 F CA 0.927 58.857 58.000 -0.117 0.000 1.375 118 F CB -0.929 38.080 39.000 0.016 0.000 1.045 118 F HN 0.245 nan 8.300 nan 0.000 0.516 119 G N 0.034 108.799 108.800 -0.057 0.000 2.421 119 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.216 119 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.216 119 G C 1.953 176.641 174.900 -0.354 0.000 1.171 119 G CA 0.556 45.440 45.100 -0.360 0.000 0.775 119 G HN 0.110 nan 8.290 nan 0.000 0.543 120 K N 0.302 120.596 120.400 -0.176 0.000 2.057 120 K HA -0.007 4.307 4.320 -0.010 0.000 0.207 120 K C 2.654 179.150 176.600 -0.174 0.000 1.049 120 K CA 0.773 56.973 56.287 -0.145 0.000 0.931 120 K CB -0.806 31.619 32.500 -0.124 0.000 0.714 120 K HN 0.288 nan 8.250 nan 0.000 0.440 121 V N 1.528 121.314 119.914 -0.213 0.000 2.343 121 V HA -0.219 3.895 4.120 -0.010 0.000 0.247 121 V C 2.465 178.478 176.094 -0.136 0.000 1.051 121 V CA 1.964 64.176 62.300 -0.148 0.000 1.036 121 V CB -0.764 30.999 31.823 -0.100 0.000 0.654 121 V HN 0.286 nan 8.190 nan 0.000 0.451 122 A N -0.435 122.236 122.820 -0.249 0.000 1.969 122 A HA -0.213 4.101 4.320 -0.010 0.000 0.218 122 A C 2.125 179.588 177.584 -0.202 0.000 1.169 122 A CA 1.713 53.581 52.037 -0.280 0.000 0.635 122 A CB -0.405 18.262 19.000 -0.555 0.000 0.810 122 A HN 0.639 nan 8.150 nan 0.000 0.445 123 E N 0.112 120.183 120.200 -0.215 0.000 2.216 123 E HA -0.103 4.241 4.350 -0.010 0.000 0.192 123 E C 2.168 178.759 176.600 -0.015 0.000 0.988 123 E CA 1.044 57.419 56.400 -0.040 0.000 0.834 123 E CB -0.090 29.618 29.700 0.012 0.000 0.772 123 E HN 0.779 nan 8.360 nan 0.000 0.479 124 S N 0.593 116.270 115.700 -0.038 0.000 2.481 124 S HA -0.030 4.434 4.470 -0.010 0.000 0.231 124 S C 0.962 175.563 174.600 0.002 0.000 0.996 124 S CA 0.163 58.355 58.200 -0.013 0.000 0.942 124 S CB -0.523 62.666 63.200 -0.019 0.000 0.768 124 S HN 0.321 nan 8.310 nan 0.000 0.520 125 I N -3.193 117.377 120.570 0.000 0.000 3.174 125 I HA 0.585 4.749 4.170 -0.010 0.000 0.313 125 I C -0.216 175.910 176.117 0.016 0.000 1.155 125 I CA -1.267 60.040 61.300 0.011 0.000 0.977 125 I CB 1.703 39.712 38.000 0.016 0.000 1.248 125 I HN -0.224 nan 8.210 nan 0.000 0.453 126 N N 1.104 119.816 118.700 0.018 0.000 2.220 126 N HA 0.376 5.110 4.740 -0.010 0.000 0.195 126 N C -0.260 175.264 175.510 0.023 0.000 1.123 126 N CA -0.374 52.689 53.050 0.022 0.000 0.874 126 N CB 0.361 38.858 38.487 0.017 0.000 0.995 126 N HN 0.380 nan 8.380 nan 0.000 0.498 127 L N 2.194 123.431 121.223 0.023 0.000 2.467 127 L HA 0.226 4.560 4.340 -0.010 0.000 0.270 127 L C -1.941 174.957 176.870 0.047 0.000 1.205 127 L CA -1.699 53.161 54.840 0.033 0.000 0.828 127 L CB -0.098 41.984 42.059 0.038 0.000 1.101 127 L HN -0.116 nan 8.230 nan 0.000 0.479 128 P HA 0.128 nan 4.420 nan 0.000 0.267 128 P C -0.763 176.613 177.300 0.128 0.000 1.200 128 P CA 0.326 63.489 63.100 0.104 0.000 0.772 128 P CB 0.598 32.371 31.700 0.121 0.000 0.855 129 I N 1.660 122.290 120.570 0.100 0.000 2.465 129 I HA 0.243 4.407 4.170 -0.010 0.000 0.291 129 I C -0.356 175.752 176.117 -0.015 0.000 1.014 129 I CA -1.149 60.171 61.300 0.033 0.000 1.093 129 I CB 2.247 40.242 38.000 -0.009 0.000 1.267 129 I HN -0.042 nan 8.210 nan 0.000 0.431 130 V N 6.996 126.845 119.914 -0.108 0.000 2.333 130 V HA 0.327 4.441 4.120 -0.010 0.000 0.274 130 V C 0.302 176.307 176.094 -0.148 0.000 1.028 130 V CA -0.628 61.550 62.300 -0.203 0.000 0.851 130 V CB 0.965 32.538 31.823 -0.417 0.000 1.000 130 V HN 0.480 nan 8.190 nan 0.000 0.456 131 L N 4.879 125.989 121.223 -0.187 0.000 2.456 131 L HA 0.248 4.582 4.340 -0.010 0.000 0.272 131 L C -0.434 176.436 176.870 -0.001 0.000 1.189 131 L CA -0.009 54.677 54.840 -0.257 0.000 0.846 131 L CB 0.090 41.886 42.059 -0.439 0.000 1.111 131 L HN 0.580 nan 8.230 nan 0.000 0.475 132 Y N 3.480 123.746 120.300 -0.056 0.000 2.328 132 Y HA 0.371 4.914 4.550 -0.012 0.000 0.333 132 Y C -0.613 175.338 175.900 0.086 0.000 0.958 132 Y CA -1.785 56.328 58.100 0.022 0.000 1.167 132 Y CB 1.334 39.826 38.460 0.052 0.000 1.151 132 Y HN 0.540 nan 8.280 nan 0.000 0.470 133 N N 4.419 123.222 118.700 0.171 0.000 2.446 133 N HA 0.477 5.211 4.740 -0.010 0.000 0.265 133 N C -1.906 173.543 175.510 -0.102 0.000 0.975 133 N CA -0.283 52.764 53.050 -0.004 0.000 0.928 133 N CB 1.490 40.015 38.487 0.064 0.000 1.160 133 N HN 0.421 nan 8.380 nan 0.000 0.495 134 V N 6.873 126.646 119.914 -0.236 0.000 2.670 134 V HA 0.418 4.532 4.120 -0.010 0.000 0.258 134 V C -2.011 174.028 176.094 -0.091 0.000 0.906 134 V CA -1.531 60.674 62.300 -0.157 0.000 0.887 134 V CB 1.460 33.126 31.823 -0.262 0.000 1.059 134 V HN 0.592 nan 8.190 nan 0.000 0.484 135 P HA -0.144 nan 4.420 nan 0.000 0.218 135 P C 1.815 179.106 177.300 -0.015 0.000 1.146 135 P CA 2.082 65.171 63.100 -0.019 0.000 0.813 135 P CB 0.103 31.801 31.700 -0.004 0.000 0.778 136 S N -0.690 114.997 115.700 -0.020 0.000 2.442 136 S HA -0.102 4.362 4.470 -0.010 0.000 0.236 136 S C 1.894 176.485 174.600 -0.015 0.000 1.007 136 S CA 0.769 58.958 58.200 -0.018 0.000 0.965 136 S CB -0.692 62.491 63.200 -0.028 0.000 0.773 136 S HN 0.190 nan 8.310 nan 0.000 0.504 137 R N 0.552 121.037 120.500 -0.024 0.000 2.167 137 R HA 0.131 4.465 4.340 -0.010 0.000 0.201 137 R C 2.395 178.703 176.300 0.013 0.000 1.024 137 R CA 1.206 57.293 56.100 -0.021 0.000 1.053 137 R CB -0.408 29.864 30.300 -0.048 0.000 0.987 137 R HN 0.668 nan 8.270 nan 0.000 0.493 138 T N -2.363 112.203 114.554 0.020 0.000 3.065 138 T HA 0.317 4.661 4.350 -0.010 0.000 0.252 138 T C 1.268 176.013 174.700 0.075 0.000 1.099 138 T CA 0.420 62.574 62.100 0.089 0.000 1.063 138 T CB 0.655 69.558 68.868 0.058 0.000 0.948 138 T HN 0.214 nan 8.240 nan 0.000 0.506 139 A N -0.514 122.330 122.820 0.041 0.000 2.979 139 A HA -0.070 4.244 4.320 -0.010 0.000 0.260 139 A C 0.453 178.044 177.584 0.012 0.000 1.282 139 A CA 0.868 52.923 52.037 0.031 0.000 0.971 139 A CB -2.290 16.740 19.000 0.051 0.000 1.124 139 A HN 1.100 nan 8.150 nan 0.000 0.826 140 V N -0.412 119.505 119.914 0.005 0.000 2.841 140 V HA 0.701 4.815 4.120 -0.010 0.000 0.310 140 V C -0.660 175.436 176.094 0.004 0.000 1.090 140 V CA -0.304 61.993 62.300 -0.004 0.000 0.930 140 V CB 2.079 33.886 31.823 -0.026 0.000 1.014 140 V HN 0.686 nan 8.190 nan 0.000 0.425 141 N N 4.067 122.774 118.700 0.012 0.000 2.417 141 N HA 0.481 5.215 4.740 -0.010 0.000 0.274 141 N C -1.070 174.464 175.510 0.041 0.000 0.987 141 N CA -0.451 52.612 53.050 0.023 0.000 0.912 141 N CB 1.640 40.139 38.487 0.020 0.000 1.177 141 N HN 0.664 nan 8.380 nan 0.000 0.490 142 L N 3.145 124.405 121.223 0.061 0.000 2.278 142 L HA 0.406 4.740 4.340 -0.010 0.000 0.287 142 L C -0.255 176.655 176.870 0.068 0.000 1.072 142 L CA -0.108 54.787 54.840 0.090 0.000 0.819 142 L CB 0.170 42.312 42.059 0.138 0.000 1.176 142 L HN 0.489 nan 8.230 nan 0.000 0.435 143 E N 6.286 126.523 120.200 0.063 0.000 2.354 143 E HA 0.166 4.510 4.350 -0.010 0.000 0.269 143 E C -1.840 174.791 176.600 0.052 0.000 1.036 143 E CA -1.987 54.443 56.400 0.050 0.000 0.876 143 E CB 0.752 30.478 29.700 0.044 0.000 1.009 143 E HN 0.476 nan 8.360 nan 0.000 0.416 144 P HA -0.228 nan 4.420 nan 0.000 0.217 144 P C 1.167 178.495 177.300 0.047 0.000 1.148 144 P CA 1.918 65.046 63.100 0.047 0.000 0.828 144 P CB 0.189 31.918 31.700 0.048 0.000 0.783 145 K N -1.526 118.902 120.400 0.047 0.000 2.148 145 K HA -0.042 4.272 4.320 -0.010 0.000 0.204 145 K C 1.600 178.231 176.600 0.052 0.000 1.050 145 K CA 1.617 57.931 56.287 0.045 0.000 0.942 145 K CB -1.371 31.153 32.500 0.040 0.000 0.724 145 K HN -0.003 nan 8.250 nan 0.000 0.446 146 T N 1.165 115.757 114.554 0.062 0.000 2.857 146 T HA -0.045 4.299 4.350 -0.010 0.000 0.266 146 T C 2.035 176.787 174.700 0.086 0.000 1.048 146 T CA 1.116 63.266 62.100 0.083 0.000 1.139 146 T CB -0.164 68.765 68.868 0.101 0.000 0.874 146 T HN 0.028 nan 8.240 nan 0.000 0.455 147 V N 1.657 121.610 119.914 0.065 0.000 2.295 147 V HA -0.184 3.930 4.120 -0.010 0.000 0.246 147 V C 2.520 178.642 176.094 0.046 0.000 1.049 147 V CA 1.698 64.024 62.300 0.044 0.000 1.024 147 V CB -0.557 31.281 31.823 0.024 0.000 0.648 147 V HN 0.428 nan 8.190 nan 0.000 0.447 148 K N -0.066 120.359 120.400 0.043 0.000 2.044 148 K HA -0.212 4.102 4.320 -0.010 0.000 0.210 148 K C 2.161 178.784 176.600 0.038 0.000 1.049 148 K CA 1.815 58.123 56.287 0.035 0.000 0.927 148 K CB -0.300 32.217 32.500 0.029 0.000 0.713 148 K HN 0.368 nan 8.250 nan 0.000 0.443 149 L N 0.735 121.987 121.223 0.048 0.000 2.042 149 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 149 L C 2.431 179.349 176.870 0.080 0.000 1.076 149 L CA 1.103 55.975 54.840 0.052 0.000 0.749 149 L CB -0.323 41.774 42.059 0.063 0.000 0.893 149 L HN 0.299 nan 8.230 nan 0.000 0.432 150 L N -0.717 120.580 121.223 0.122 0.000 2.056 150 L HA -0.175 4.159 4.340 -0.010 0.000 0.207 150 L C 2.799 179.780 176.870 0.186 0.000 1.078 150 L CA 1.171 56.136 54.840 0.209 0.000 0.749 150 L CB -0.591 41.577 42.059 0.180 0.000 0.901 150 L HN 0.223 nan 8.230 nan 0.000 0.433 151 A N -0.424 122.455 122.820 0.098 0.000 1.969 151 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 151 A C 2.131 179.743 177.584 0.046 0.000 1.169 151 A CA 1.408 53.489 52.037 0.074 0.000 0.635 151 A CB -0.326 18.700 19.000 0.043 0.000 0.810 151 A HN 0.435 nan 8.150 nan 0.000 0.445 152 E N -0.858 119.354 120.200 0.019 0.000 2.152 152 E HA -0.153 4.191 4.350 -0.010 0.000 0.192 152 E C 1.960 178.516 176.600 -0.073 0.000 0.983 152 E CA 1.106 57.495 56.400 -0.019 0.000 0.818 152 E CB -0.010 29.678 29.700 -0.020 0.000 0.758 152 E HN 0.814 nan 8.360 nan 0.000 0.467 153 E N -0.383 119.738 120.200 -0.132 0.000 2.250 153 E HA -0.050 4.294 4.350 -0.010 0.000 0.192 153 E C -0.501 175.792 176.600 -0.511 0.000 0.986 153 E CA 0.361 56.530 56.400 -0.386 0.000 0.849 153 E CB 0.416 29.763 29.700 -0.588 0.000 0.797 153 E HN 0.122 nan 8.360 nan 0.000 0.482 154 Y N 0.100 120.411 120.300 0.018 0.000 2.326 154 Y HA 0.161 4.706 4.550 -0.010 0.000 0.329 154 Y C 0.881 176.788 175.900 0.012 0.000 0.973 154 Y CA -0.646 57.465 58.100 0.017 0.000 1.162 154 Y CB 1.979 40.454 38.460 0.025 0.000 1.147 154 Y HN -0.048 nan 8.280 nan 0.000 0.456 155 S N 0.084 115.866 115.700 0.136 0.000 2.522 155 S HA -0.137 4.327 4.470 -0.010 0.000 0.227 155 S C 1.065 175.712 174.600 0.078 0.000 0.986 155 S CA 0.985 59.232 58.200 0.078 0.000 0.929 155 S CB -0.197 63.030 63.200 0.044 0.000 0.769 155 S HN 0.786 nan 8.310 nan 0.000 0.529 156 N N 1.441 120.201 118.700 0.101 0.000 2.336 156 N HA 0.108 4.842 4.740 -0.010 0.000 0.189 156 N C 0.161 175.712 175.510 0.069 0.000 1.113 156 N CA -0.137 52.957 53.050 0.072 0.000 0.858 156 N CB -0.415 38.108 38.487 0.059 0.000 0.970 156 N HN 0.452 nan 8.380 nan 0.000 0.471 157 I N 1.981 122.600 120.570 0.081 0.000 2.329 157 I HA 0.003 4.167 4.170 -0.010 0.000 0.295 157 I C 0.923 177.072 176.117 0.053 0.000 1.109 157 I CA -0.084 61.243 61.300 0.046 0.000 1.297 157 I CB 0.765 38.795 38.000 0.051 0.000 1.433 157 I HN 0.200 nan 8.210 nan 0.000 0.509 158 S N 4.686 120.429 115.700 0.072 0.000 2.554 158 S HA 0.452 4.916 4.470 -0.010 0.000 0.227 158 S C 0.394 175.068 174.600 0.124 0.000 1.050 158 S CA 0.145 58.408 58.200 0.106 0.000 0.927 158 S CB 0.739 64.018 63.200 0.131 0.000 0.859 158 S HN 0.638 nan 8.310 nan 0.000 0.494 159 A N 0.318 123.184 122.820 0.076 0.000 2.606 159 A HA 0.760 5.074 4.320 -0.010 0.000 0.293 159 A C -1.508 176.044 177.584 -0.053 0.000 1.082 159 A CA -0.431 51.625 52.037 0.031 0.000 0.685 159 A CB 1.591 20.612 19.000 0.036 0.000 1.284 159 A HN 0.935 nan 8.150 nan 0.000 0.408 160 V N 1.023 120.911 119.914 -0.044 0.000 2.588 160 V HA 0.609 4.723 4.120 -0.010 0.000 0.304 160 V C -0.310 175.763 176.094 -0.035 0.000 1.042 160 V CA -0.696 61.576 62.300 -0.046 0.000 0.877 160 V CB 1.581 33.394 31.823 -0.017 0.000 0.996 160 V HN 0.917 nan 8.190 nan 0.000 0.425 161 K N 4.696 125.079 120.400 -0.029 0.000 2.292 161 K HA 0.299 4.613 4.320 -0.010 0.000 0.290 161 K C -0.423 176.255 176.600 0.129 0.000 1.083 161 K CA -0.200 56.075 56.287 -0.020 0.000 0.918 161 K CB 0.535 32.921 32.500 -0.190 0.000 1.089 161 K HN 0.768 nan 8.250 nan 0.000 0.473 162 E N 3.816 124.072 120.200 0.093 0.000 2.055 162 E HA 0.238 4.582 4.350 -0.010 0.000 0.274 162 E C -0.396 176.284 176.600 0.133 0.000 0.949 162 E CA -0.186 56.283 56.400 0.115 0.000 0.775 162 E CB 1.326 31.071 29.700 0.074 0.000 1.097 162 E HN 0.600 nan 8.360 nan 0.000 0.404 163 A N 4.714 127.640 122.820 0.177 0.000 2.348 163 A HA 0.104 4.418 4.320 -0.010 0.000 0.224 163 A C 0.767 178.396 177.584 0.074 0.000 1.227 163 A CA -0.367 51.758 52.037 0.147 0.000 0.885 163 A CB -0.248 18.889 19.000 0.230 0.000 0.933 163 A HN 0.525 nan 8.150 nan 0.000 0.506 164 N N 1.804 120.540 118.700 0.060 0.000 2.452 164 N HA 0.076 4.810 4.740 -0.010 0.000 0.266 164 N C -1.705 173.824 175.510 0.031 0.000 1.209 164 N CA -1.471 51.599 53.050 0.034 0.000 0.929 164 N CB 1.186 39.693 38.487 0.033 0.000 1.063 164 N HN 0.117 nan 8.380 nan 0.000 0.472 165 P HA -0.033 nan 4.420 nan 0.000 0.245 165 P C -0.229 177.083 177.300 0.020 0.000 1.212 165 P CA 0.199 63.308 63.100 0.016 0.000 0.774 165 P CB 0.060 31.756 31.700 -0.006 0.000 0.999 166 N N 1.256 119.968 118.700 0.019 0.000 2.439 166 N HA 0.062 4.796 4.740 -0.010 0.000 0.243 166 N C 0.937 176.460 175.510 0.021 0.000 1.088 166 N CA -0.104 52.956 53.050 0.017 0.000 0.940 166 N CB -0.185 38.311 38.487 0.015 0.000 1.180 166 N HN -0.040 nan 8.380 nan 0.000 0.505 167 L N 1.706 122.941 121.223 0.020 0.000 2.551 167 L HA -0.047 4.287 4.340 -0.010 0.000 0.228 167 L C 1.848 178.727 176.870 0.015 0.000 1.153 167 L CA 0.252 55.105 54.840 0.021 0.000 0.851 167 L CB -0.268 41.802 42.059 0.019 0.000 0.959 167 L HN 0.478 nan 8.230 nan 0.000 0.451 168 S N -0.085 115.621 115.700 0.010 0.000 2.400 168 S HA -0.269 4.195 4.470 -0.010 0.000 0.232 168 S C 1.934 176.543 174.600 0.015 0.000 1.025 168 S CA 1.427 59.631 58.200 0.006 0.000 0.993 168 S CB -0.065 63.135 63.200 -0.000 0.000 0.808 168 S HN 0.496 nan 8.310 nan 0.000 0.478 169 Q N 0.499 120.312 119.800 0.022 0.000 2.119 169 Q HA -0.069 4.265 4.340 -0.010 0.000 0.201 169 Q C 1.906 177.928 176.000 0.036 0.000 0.972 169 Q CA 1.295 57.115 55.803 0.029 0.000 0.847 169 Q CB -0.059 28.698 28.738 0.031 0.000 0.903 169 Q HN 0.367 nan 8.270 nan 0.000 0.433 170 V N 0.181 120.117 119.914 0.036 0.000 2.358 170 V HA -0.223 3.891 4.120 -0.010 0.000 0.246 170 V C 2.257 178.376 176.094 0.043 0.000 1.047 170 V CA 1.824 64.148 62.300 0.041 0.000 1.035 170 V CB -0.464 31.383 31.823 0.041 0.000 0.658 170 V HN 0.357 nan 8.190 nan 0.000 0.452 171 S N -0.434 115.285 115.700 0.033 0.000 2.370 171 S HA -0.269 4.195 4.470 -0.010 0.000 0.226 171 S C 2.018 176.655 174.600 0.060 0.000 1.033 171 S CA 1.898 60.117 58.200 0.032 0.000 1.011 171 S CB -0.278 62.923 63.200 0.001 0.000 0.852 171 S HN 0.673 nan 8.310 nan 0.000 0.457 172 E N 1.280 121.512 120.200 0.053 0.000 2.058 172 E HA -0.091 4.253 4.350 -0.010 0.000 0.194 172 E C 1.900 178.558 176.600 0.097 0.000 0.997 172 E CA 1.060 57.508 56.400 0.080 0.000 0.801 172 E CB -0.365 29.368 29.700 0.054 0.000 0.746 172 E HN 0.451 nan 8.360 nan 0.000 0.450 173 L N 0.098 121.363 121.223 0.069 0.000 2.046 173 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 173 L C 2.242 179.150 176.870 0.063 0.000 1.077 173 L CA 0.612 55.488 54.840 0.059 0.000 0.747 173 L CB -0.383 41.705 42.059 0.048 0.000 0.896 173 L HN 0.267 nan 8.230 nan 0.000 0.432 174 I N -0.830 119.784 120.570 0.073 0.000 2.202 174 I HA -0.278 3.886 4.170 -0.010 0.000 0.242 174 I C 2.526 178.698 176.117 0.092 0.000 1.091 174 I CA 1.515 62.858 61.300 0.072 0.000 1.368 174 I CB -1.332 36.708 38.000 0.067 0.000 1.058 174 I HN 0.319 nan 8.210 nan 0.000 0.410 175 H N 2.001 121.080 119.070 0.015 0.000 2.353 175 H HA -0.203 4.347 4.556 -0.010 0.000 0.298 175 H C 1.674 177.009 175.328 0.013 0.000 1.103 175 H CA 2.155 58.211 56.048 0.012 0.000 1.293 175 H CB -0.046 29.723 29.762 0.010 0.000 1.372 175 H HN 0.285 nan 8.280 nan 0.000 0.501 176 D N 0.219 120.618 120.400 -0.002 0.000 2.178 176 D HA -0.038 4.596 4.640 -0.010 0.000 0.202 176 D C 1.125 177.393 176.300 -0.053 0.000 0.974 176 D CA 1.295 55.262 54.000 -0.056 0.000 0.841 176 D CB -0.588 40.215 40.800 0.004 0.000 0.953 176 D HN 0.531 nan 8.370 nan 0.000 0.478 177 A N 0.055 122.865 122.820 -0.018 0.000 2.791 177 A HA -0.249 4.065 4.320 -0.010 0.000 0.292 177 A C 1.272 178.853 177.584 -0.004 0.000 1.487 177 A CA 1.015 53.047 52.037 -0.009 0.000 0.760 177 A CB -1.819 17.164 19.000 -0.029 0.000 1.031 177 A HN 0.096 nan 8.150 nan 0.000 0.503 178 K N -0.987 119.417 120.400 0.007 0.000 2.361 178 K HA 0.606 4.920 4.320 -0.010 0.000 0.194 178 K C 0.406 177.018 176.600 0.020 0.000 1.032 178 K CA 1.008 57.301 56.287 0.010 0.000 1.048 178 K CB 0.258 32.766 32.500 0.013 0.000 0.842 178 K HN 0.987 nan 8.250 nan 0.000 0.526 179 I N -0.445 120.140 120.570 0.026 0.000 2.828 179 I HA 0.103 4.267 4.170 -0.010 0.000 0.295 179 I C -1.235 174.909 176.117 0.045 0.000 1.459 179 I CA -0.463 60.859 61.300 0.036 0.000 1.015 179 I CB 2.109 40.126 38.000 0.028 0.000 1.345 179 I HN -0.161 nan 8.210 nan 0.000 0.449 180 T N 5.157 119.749 114.554 0.064 0.000 2.853 180 T HA 0.243 4.587 4.350 -0.010 0.000 0.298 180 T C -0.252 174.483 174.700 0.060 0.000 0.978 180 T CA -0.231 61.916 62.100 0.078 0.000 1.152 180 T CB 0.516 69.463 68.868 0.132 0.000 0.914 180 T HN 0.248 nan 8.240 nan 0.000 0.539 181 V N 5.674 125.622 119.914 0.057 0.000 2.383 181 V HA 0.354 4.468 4.120 -0.010 0.000 0.275 181 V C 0.200 176.324 176.094 0.050 0.000 1.036 181 V CA -0.673 61.655 62.300 0.046 0.000 0.889 181 V CB 0.800 32.653 31.823 0.050 0.000 0.985 181 V HN 0.696 nan 8.190 nan 0.000 0.459 182 L N 3.543 124.780 121.223 0.024 0.000 2.317 182 L HA 0.473 4.807 4.340 -0.010 0.000 0.281 182 L C 0.647 177.540 176.870 0.039 0.000 1.024 182 L CA -0.286 54.569 54.840 0.026 0.000 0.810 182 L CB 1.883 43.912 42.059 -0.050 0.000 1.240 182 L HN 0.645 nan 8.230 nan 0.000 0.427 183 S N 1.312 117.054 115.700 0.070 0.000 2.537 183 S HA 0.123 4.587 4.470 -0.010 0.000 0.286 183 S C 1.113 175.755 174.600 0.070 0.000 1.299 183 S CA 0.023 58.275 58.200 0.086 0.000 1.067 183 S CB 0.856 64.128 63.200 0.121 0.000 0.864 183 S HN 0.812 nan 8.310 nan 0.000 0.494 184 G N 3.900 112.747 108.800 0.078 0.000 3.042 184 G HA2 0.158 4.112 3.960 -0.010 0.000 0.212 184 G HA3 0.158 4.112 3.960 -0.010 0.000 0.212 184 G C -0.100 174.860 174.900 0.099 0.000 1.166 184 G CA -0.361 44.787 45.100 0.080 0.000 0.767 184 G HN 0.704 nan 8.290 nan 0.000 0.546 185 N N 0.155 118.923 118.700 0.114 0.000 2.410 185 N HA 0.241 4.975 4.740 -0.010 0.000 0.287 185 N C -0.269 175.354 175.510 0.188 0.000 1.044 185 N CA -0.689 52.436 53.050 0.124 0.000 0.881 185 N CB 2.318 40.861 38.487 0.094 0.000 1.405 185 N HN -0.244 nan 8.380 nan 0.000 0.490 186 D N 1.254 121.773 120.400 0.199 0.000 2.106 186 D HA -0.220 4.414 4.640 -0.010 0.000 0.191 186 D C 1.728 178.260 176.300 0.387 0.000 0.997 186 D CA 1.421 55.602 54.000 0.300 0.000 0.834 186 D CB 0.151 40.991 40.800 0.067 0.000 0.956 186 D HN 0.720 nan 8.370 nan 0.000 0.448 187 E N 0.900 121.297 120.200 0.329 0.000 2.418 187 E HA -0.124 4.220 4.350 -0.010 0.000 0.197 187 E C 1.820 178.645 176.600 0.376 0.000 1.026 187 E CA 0.372 57.009 56.400 0.395 0.000 0.862 187 E CB -0.334 29.644 29.700 0.463 0.000 0.799 187 E HN 0.356 nan 8.360 nan 0.000 0.518 188 L N 0.839 122.219 121.223 0.260 0.000 2.640 188 L HA 0.149 4.483 4.340 -0.010 0.000 0.230 188 L C 1.800 178.760 176.870 0.150 0.000 1.123 188 L CA 0.141 55.087 54.840 0.176 0.000 0.900 188 L CB 0.088 42.223 42.059 0.126 0.000 1.146 188 L HN -0.026 nan 8.230 nan 0.000 0.484 189 T N 0.927 115.598 114.554 0.196 0.000 2.652 189 T HA -0.255 4.089 4.350 -0.010 0.000 0.267 189 T C 1.904 176.657 174.700 0.089 0.000 1.039 189 T CA 1.653 63.838 62.100 0.143 0.000 1.153 189 T CB -0.158 68.806 68.868 0.160 0.000 0.863 189 T HN 0.276 nan 8.240 nan 0.000 0.428 190 L N 2.033 123.299 121.223 0.071 0.000 1.971 190 L HA -0.092 4.242 4.340 -0.010 0.000 0.215 190 L C -0.527 176.424 176.870 0.135 0.000 1.072 190 L CA 1.723 56.608 54.840 0.074 0.000 0.758 190 L CB -1.058 40.952 42.059 -0.082 0.000 0.889 190 L HN 0.201 nan 8.230 nan 0.000 0.433 191 P HA -0.162 nan 4.420 nan 0.000 0.219 191 P C 1.923 179.241 177.300 0.029 0.000 1.150 191 P CA 1.609 64.709 63.100 -0.000 0.000 0.814 191 P CB -0.112 31.578 31.700 -0.017 0.000 0.787 192 I N -0.571 120.036 120.570 0.061 0.000 2.286 192 I HA -0.213 3.951 4.170 -0.010 0.000 0.248 192 I C 2.536 178.703 176.117 0.084 0.000 1.115 192 I CA 1.337 62.677 61.300 0.067 0.000 1.392 192 I CB -0.495 37.550 38.000 0.076 0.000 1.065 192 I HN -0.168 nan 8.210 nan 0.000 0.418 193 I N 0.618 121.261 120.570 0.121 0.000 2.315 193 I HA -0.242 3.922 4.170 -0.010 0.000 0.248 193 I C 2.782 179.028 176.117 0.214 0.000 1.117 193 I CA 1.084 62.480 61.300 0.160 0.000 1.404 193 I CB -0.466 37.625 38.000 0.151 0.000 1.071 193 I HN 0.159 nan 8.210 nan 0.000 0.419 194 A N 0.868 123.809 122.820 0.202 0.000 1.948 194 A HA -0.183 4.131 4.320 -0.010 0.000 0.220 194 A C 2.226 179.791 177.584 -0.032 0.000 1.177 194 A CA 1.529 53.537 52.037 -0.047 0.000 0.636 194 A CB -0.827 17.931 19.000 -0.404 0.000 0.815 194 A HN 0.441 nan 8.150 nan 0.000 0.449 195 L N -1.835 119.390 121.223 0.004 0.000 2.552 195 L HA 0.153 4.487 4.340 -0.010 0.000 0.227 195 L C 1.672 178.563 176.870 0.036 0.000 1.146 195 L CA 0.645 55.489 54.840 0.008 0.000 0.858 195 L CB -0.003 42.064 42.059 0.013 0.000 0.969 195 L HN 0.628 nan 8.230 nan 0.000 0.451 196 G N -0.945 107.890 108.800 0.059 0.000 2.192 196 G HA2 -0.179 3.775 3.960 -0.010 0.000 0.193 196 G HA3 -0.179 3.775 3.960 -0.010 0.000 0.193 196 G C 0.571 175.513 174.900 0.070 0.000 0.999 196 G CA -0.414 44.725 45.100 0.065 0.000 0.659 196 G HN 0.457 nan 8.290 nan 0.000 0.503 197 G N -0.201 108.644 108.800 0.075 0.000 2.630 197 G HA2 0.429 4.383 3.960 -0.010 0.000 0.236 197 G HA3 0.429 4.383 3.960 -0.010 0.000 0.236 197 G C 0.708 175.657 174.900 0.082 0.000 1.248 197 G CA 0.211 45.357 45.100 0.076 0.000 0.844 197 G HN 0.172 nan 8.290 nan 0.000 0.588 198 K N 0.516 120.969 120.400 0.087 0.000 2.374 198 K HA 0.287 4.601 4.320 -0.010 0.000 0.202 198 K C 0.996 177.663 176.600 0.113 0.000 1.040 198 K CA 0.620 56.964 56.287 0.095 0.000 1.085 198 K CB 1.219 33.784 32.500 0.108 0.000 0.873 198 K HN 0.785 nan 8.250 nan 0.000 0.539 199 G N -0.092 108.776 108.800 0.113 0.000 2.399 199 G HA2 0.265 4.219 3.960 -0.010 0.000 0.256 199 G HA3 0.265 4.219 3.960 -0.010 0.000 0.256 199 G C -1.823 173.157 174.900 0.133 0.000 1.236 199 G CA -0.085 45.092 45.100 0.128 0.000 0.914 199 G HN -0.040 nan 8.290 nan 0.000 0.482 200 V N 0.148 120.174 119.914 0.187 0.000 2.924 200 V HA 0.589 4.703 4.120 -0.010 0.000 0.300 200 V C -1.434 174.785 176.094 0.209 0.000 1.227 200 V CA -0.926 61.484 62.300 0.183 0.000 0.954 200 V CB 1.715 33.687 31.823 0.248 0.000 1.055 200 V HN 0.773 nan 8.190 nan 0.000 0.429 201 I N 5.156 125.779 120.570 0.089 0.000 2.312 201 I HA 0.482 4.646 4.170 -0.010 0.000 0.291 201 I C 0.460 176.600 176.117 0.039 0.000 1.031 201 I CA 0.471 61.792 61.300 0.035 0.000 1.293 201 I CB 0.931 38.843 38.000 -0.146 0.000 1.403 201 I HN 0.699 nan 8.210 nan 0.000 0.484 202 S N 4.902 120.639 115.700 0.062 0.000 2.503 202 S HA 0.557 5.021 4.470 -0.010 0.000 0.301 202 S C 0.835 175.400 174.600 -0.059 0.000 1.087 202 S CA -0.599 57.613 58.200 0.020 0.000 1.042 202 S CB 1.831 65.065 63.200 0.056 0.000 1.043 202 S HN 0.314 nan 8.310 nan 0.000 0.489 203 V N 4.637 124.491 119.914 -0.100 0.000 2.426 203 V HA 0.024 4.138 4.120 -0.010 0.000 0.242 203 V C 2.245 178.236 176.094 -0.172 0.000 1.036 203 V CA 1.261 63.499 62.300 -0.104 0.000 1.044 203 V CB -0.354 31.434 31.823 -0.058 0.000 0.688 203 V HN 0.741 nan 8.190 nan 0.000 0.462 204 V N 0.578 120.311 119.914 -0.301 0.000 2.626 204 V HA -0.140 3.974 4.120 -0.010 0.000 0.252 204 V C 2.604 178.482 176.094 -0.360 0.000 1.067 204 V CA 1.744 63.827 62.300 -0.363 0.000 1.081 204 V CB -0.270 31.247 31.823 -0.510 0.000 0.686 204 V HN 0.515 nan 8.190 nan 0.000 0.468 205 A N 0.049 122.615 122.820 -0.423 0.000 2.084 205 A HA -0.294 4.020 4.320 -0.010 0.000 0.221 205 A C 1.808 179.365 177.584 -0.046 0.000 1.161 205 A CA 2.286 54.223 52.037 -0.167 0.000 0.653 205 A CB -0.943 18.036 19.000 -0.036 0.000 0.802 205 A HN 0.745 nan 8.150 nan 0.000 0.457 206 N N -0.598 118.067 118.700 -0.057 0.000 2.309 206 N HA -0.023 4.711 4.740 -0.010 0.000 0.182 206 N C 1.396 176.929 175.510 0.039 0.000 1.018 206 N CA 1.445 54.497 53.050 0.002 0.000 0.876 206 N CB -0.149 38.318 38.487 -0.034 0.000 0.972 206 N HN 0.591 nan 8.380 nan 0.000 0.434 207 I N -0.666 119.901 120.570 -0.004 0.000 2.810 207 I HA 0.009 4.173 4.170 -0.010 0.000 0.262 207 I C 0.276 176.434 176.117 0.067 0.000 1.131 207 I CA 0.460 61.764 61.300 0.005 0.000 1.453 207 I CB 0.495 38.464 38.000 -0.052 0.000 1.161 207 I HN -0.042 nan 8.210 nan 0.000 0.444 208 V N -1.728 118.211 119.914 0.041 0.000 2.468 208 V HA 0.347 4.461 4.120 -0.010 0.000 0.256 208 V C -1.926 174.220 176.094 0.086 0.000 0.998 208 V CA -1.276 61.069 62.300 0.076 0.000 1.114 208 V CB -0.067 31.794 31.823 0.064 0.000 1.378 208 V HN -0.042 nan 8.190 nan 0.000 0.573 209 P HA -0.188 nan 4.420 nan 0.000 0.215 209 P C 1.562 178.877 177.300 0.026 0.000 1.157 209 P CA 1.661 64.781 63.100 0.034 0.000 0.868 209 P CB 0.576 32.239 31.700 -0.062 0.000 0.788 210 K N 0.731 121.120 120.400 -0.019 0.000 2.002 210 K HA -0.184 4.130 4.320 -0.010 0.000 0.209 210 K C 2.091 178.702 176.600 0.018 0.000 1.048 210 K CA 1.800 58.068 56.287 -0.031 0.000 0.930 210 K CB -0.770 31.703 32.500 -0.046 0.000 0.714 210 K HN -0.064 nan 8.250 nan 0.000 0.438 211 E N -0.477 119.762 120.200 0.065 0.000 2.085 211 E HA -0.145 4.199 4.350 -0.010 0.000 0.194 211 E C 1.824 178.505 176.600 0.133 0.000 0.994 211 E CA 1.405 57.862 56.400 0.096 0.000 0.801 211 E CB -0.338 29.433 29.700 0.119 0.000 0.743 211 E HN 0.286 nan 8.360 nan 0.000 0.453 212 F N 0.308 120.256 119.950 -0.003 0.000 2.163 212 F HA -0.142 4.382 4.527 -0.006 0.000 0.297 212 F C 2.062 177.848 175.800 -0.024 0.000 1.094 212 F CA 0.689 58.689 58.000 0.002 0.000 1.290 212 F CB -0.285 38.718 39.000 0.004 0.000 1.017 212 F HN -0.158 nan 8.300 nan 0.000 0.483 213 V N 0.275 120.225 119.914 0.059 0.000 2.282 213 V HA -0.350 3.764 4.120 -0.010 0.000 0.249 213 V C 2.237 178.241 176.094 -0.149 0.000 1.057 213 V CA 2.383 64.643 62.300 -0.067 0.000 1.032 213 V CB -0.733 31.048 31.823 -0.070 0.000 0.645 213 V HN 0.337 nan 8.190 nan 0.000 0.447 214 E N -0.646 119.476 120.200 -0.130 0.000 2.077 214 E HA -0.264 4.080 4.350 -0.010 0.000 0.193 214 E C 2.181 178.668 176.600 -0.189 0.000 0.989 214 E CA 1.598 57.864 56.400 -0.223 0.000 0.800 214 E CB -0.229 29.390 29.700 -0.136 0.000 0.746 214 E HN 0.572 nan 8.360 nan 0.000 0.452 215 M N 0.715 120.262 119.600 -0.088 0.000 2.080 215 M HA -0.179 4.295 4.480 -0.010 0.000 0.260 215 M C 2.203 178.399 176.300 -0.172 0.000 1.068 215 M CA 1.443 56.704 55.300 -0.065 0.000 1.109 215 M CB 0.038 32.532 32.600 -0.177 0.000 1.342 215 M HN 0.014 nan 8.290 nan 0.000 0.405 216 V N 1.306 121.047 119.914 -0.289 0.000 2.358 216 V HA -0.260 3.854 4.120 -0.010 0.000 0.246 216 V C 2.041 178.017 176.094 -0.196 0.000 1.047 216 V CA 1.779 63.920 62.300 -0.266 0.000 1.035 216 V CB -1.071 30.582 31.823 -0.283 0.000 0.658 216 V HN 0.517 nan 8.190 nan 0.000 0.452 217 N N -0.543 118.030 118.700 -0.212 0.000 2.084 217 N HA -0.161 4.573 4.740 -0.010 0.000 0.190 217 N C 1.759 177.148 175.510 -0.201 0.000 1.030 217 N CA 1.488 54.409 53.050 -0.215 0.000 0.849 217 N CB -0.511 37.810 38.487 -0.276 0.000 1.012 217 N HN 0.462 nan 8.380 nan 0.000 0.423 218 Y N 1.476 121.660 120.300 -0.192 0.000 2.114 218 Y HA -0.143 4.400 4.550 -0.011 0.000 0.282 218 Y C 2.451 178.120 175.900 -0.385 0.000 1.165 218 Y CA 1.005 58.965 58.100 -0.233 0.000 1.148 218 Y CB -0.945 37.386 38.460 -0.215 0.000 0.972 218 Y HN 0.053 nan 8.280 nan 0.000 0.504 219 A N -0.129 122.504 122.820 -0.312 0.000 1.877 219 A HA -0.153 4.161 4.320 -0.010 0.000 0.216 219 A C 2.313 179.678 177.584 -0.364 0.000 1.186 219 A CA 1.683 53.310 52.037 -0.683 0.000 0.620 219 A CB -1.154 17.561 19.000 -0.474 0.000 0.822 219 A HN 0.462 nan 8.150 nan 0.000 0.443 220 L N -0.785 120.339 121.223 -0.166 0.000 2.131 220 L HA -0.182 4.152 4.340 -0.010 0.000 0.210 220 L C 2.311 179.155 176.870 -0.042 0.000 1.092 220 L CA 1.488 56.291 54.840 -0.061 0.000 0.759 220 L CB -0.509 41.521 42.059 -0.049 0.000 0.903 220 L HN 0.442 nan 8.230 nan 0.000 0.435 221 E N -0.203 119.957 120.200 -0.067 0.000 2.482 221 E HA -0.011 4.333 4.350 -0.010 0.000 0.196 221 E C 1.324 177.926 176.600 0.003 0.000 1.047 221 E CA 0.500 56.886 56.400 -0.023 0.000 0.869 221 E CB 0.102 29.795 29.700 -0.012 0.000 0.836 221 E HN 0.542 nan 8.360 nan 0.000 0.520 222 G N 2.241 111.020 108.800 -0.035 0.000 2.132 222 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.234 222 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.234 222 G C -0.163 174.771 174.900 0.055 0.000 0.989 222 G CA 0.179 45.336 45.100 0.095 0.000 0.676 222 G HN 0.259 nan 8.290 nan 0.000 0.522 223 D N -0.166 120.158 120.400 -0.126 0.000 2.524 223 D HA 0.499 5.133 4.640 -0.010 0.000 0.222 223 D C 1.147 177.317 176.300 -0.216 0.000 1.142 223 D CA -0.920 53.031 54.000 -0.082 0.000 0.973 223 D CB -0.501 40.279 40.800 -0.034 0.000 1.025 223 D HN 0.147 nan 8.370 nan 0.000 0.519 224 F N 0.776 120.707 119.950 -0.033 0.000 2.558 224 F HA 0.038 4.558 4.527 -0.011 0.000 0.298 224 F C 2.255 178.018 175.800 -0.061 0.000 1.119 224 F CA 0.354 58.328 58.000 -0.043 0.000 1.451 224 F CB 0.176 39.155 39.000 -0.035 0.000 1.091 224 F HN 0.334 nan 8.300 nan 0.000 0.563 225 E N 0.505 120.735 120.200 0.051 0.000 2.051 225 E HA -0.204 4.140 4.350 -0.010 0.000 0.192 225 E C 2.094 178.628 176.600 -0.109 0.000 0.991 225 E CA 1.246 57.639 56.400 -0.012 0.000 0.799 225 E CB 0.170 29.849 29.700 -0.034 0.000 0.748 225 E HN 0.033 nan 8.360 nan 0.000 0.449 226 K N -0.024 120.201 120.400 -0.291 0.000 2.116 226 K HA 0.021 4.335 4.320 -0.010 0.000 0.203 226 K C 2.000 178.383 176.600 -0.362 0.000 1.052 226 K CA 0.925 56.890 56.287 -0.537 0.000 0.952 226 K CB -0.419 31.282 32.500 -1.331 0.000 0.729 226 K HN 0.170 nan 8.250 nan 0.000 0.446 227 A N 1.837 124.505 122.820 -0.254 0.000 1.908 227 A HA -0.204 4.110 4.320 -0.010 0.000 0.218 227 A C 2.267 179.844 177.584 -0.011 0.000 1.181 227 A CA 1.533 53.508 52.037 -0.103 0.000 0.627 227 A CB -0.427 18.409 19.000 -0.273 0.000 0.818 227 A HN 0.239 nan 8.150 nan 0.000 0.445 228 R N -0.690 119.828 120.500 0.030 0.000 2.081 228 R HA -0.152 4.182 4.340 -0.010 0.000 0.235 228 R C 2.201 178.629 176.300 0.212 0.000 1.131 228 R CA 1.615 57.791 56.100 0.128 0.000 0.960 228 R CB -0.368 30.058 30.300 0.210 0.000 0.856 228 R HN 0.705 nan 8.270 nan 0.000 0.436 229 E N 0.395 120.671 120.200 0.127 0.000 2.070 229 E HA -0.227 4.117 4.350 -0.010 0.000 0.197 229 E C 1.969 178.654 176.600 0.141 0.000 1.004 229 E CA 1.532 58.009 56.400 0.128 0.000 0.805 229 E CB -0.116 29.603 29.700 0.033 0.000 0.744 229 E HN 0.347 nan 8.360 nan 0.000 0.451 230 I N 0.167 120.802 120.570 0.109 0.000 2.286 230 I HA -0.233 3.931 4.170 -0.010 0.000 0.245 230 I C 2.664 178.858 176.117 0.129 0.000 1.104 230 I CA 0.871 62.243 61.300 0.121 0.000 1.397 230 I CB -0.476 37.595 38.000 0.119 0.000 1.072 230 I HN 0.255 nan 8.210 nan 0.000 0.417 231 H N 1.023 120.083 119.070 -0.018 0.000 2.319 231 H HA -0.243 4.308 4.556 -0.008 0.000 0.299 231 H C 2.146 177.382 175.328 -0.154 0.000 1.092 231 H CA 2.219 58.199 56.048 -0.113 0.000 1.302 231 H CB -0.163 29.413 29.762 -0.309 0.000 1.373 231 H HN 0.285 nan 8.280 nan 0.000 0.497 232 Y N 1.019 121.442 120.300 0.206 0.000 2.314 232 Y HA -0.073 4.470 4.550 -0.011 0.000 0.293 232 Y C 2.898 178.873 175.900 0.125 0.000 1.129 232 Y CA 1.180 59.363 58.100 0.138 0.000 1.201 232 Y CB -0.202 38.329 38.460 0.117 0.000 0.999 232 Y HN 0.157 nan 8.280 nan 0.000 0.541 233 K N 0.498 121.027 120.400 0.216 0.000 2.097 233 K HA -0.121 4.193 4.320 -0.010 0.000 0.206 233 K C 1.438 178.109 176.600 0.119 0.000 1.049 233 K CA 1.271 57.650 56.287 0.153 0.000 0.933 233 K CB -0.260 32.313 32.500 0.121 0.000 0.717 233 K HN 0.328 nan 8.250 nan 0.000 0.442 234 L N 0.234 121.518 121.223 0.102 0.000 2.567 234 L HA 0.028 4.362 4.340 -0.010 0.000 0.225 234 L C 1.822 178.711 176.870 0.031 0.000 1.119 234 L CA -0.317 54.563 54.840 0.068 0.000 0.871 234 L CB -0.218 41.910 42.059 0.114 0.000 1.036 234 L HN 0.123 nan 8.230 nan 0.000 0.459 235 F N 2.843 122.715 119.950 -0.130 0.000 2.063 235 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 235 F C -0.477 175.269 175.800 -0.090 0.000 1.109 235 F CA 1.750 59.655 58.000 -0.158 0.000 1.212 235 F CB -1.421 37.522 39.000 -0.096 0.000 0.973 235 F HN 0.075 nan 8.300 nan 0.000 0.480 236 P HA -0.170 nan 4.420 nan 0.000 0.217 236 P C 2.028 179.149 177.300 -0.298 0.000 1.150 236 P CA 1.280 64.205 63.100 -0.292 0.000 0.832 236 P CB -0.174 31.460 31.700 -0.110 0.000 0.787 237 L N -1.163 119.943 121.223 -0.194 0.000 2.017 237 L HA -0.137 4.197 4.340 -0.010 0.000 0.208 237 L C 2.376 179.096 176.870 -0.250 0.000 1.073 237 L CA 1.993 56.722 54.840 -0.185 0.000 0.745 237 L CB -1.179 40.815 42.059 -0.109 0.000 0.894 237 L HN -0.132 nan 8.230 nan 0.000 0.432 238 M N -0.920 118.537 119.600 -0.238 0.000 2.108 238 M HA -0.254 4.220 4.480 -0.010 0.000 0.261 238 M C 2.178 178.230 176.300 -0.412 0.000 1.066 238 M CA 1.827 57.001 55.300 -0.211 0.000 1.107 238 M CB -0.458 32.111 32.600 -0.053 0.000 1.356 238 M HN 0.209 nan 8.290 nan 0.000 0.406 239 K N 0.405 120.393 120.400 -0.687 0.000 2.057 239 K HA -0.071 4.243 4.320 -0.010 0.000 0.207 239 K C 2.125 178.097 176.600 -1.045 0.000 1.049 239 K CA 1.454 57.044 56.287 -1.161 0.000 0.931 239 K CB -0.353 31.593 32.500 -0.924 0.000 0.714 239 K HN 0.299 nan 8.250 nan 0.000 0.440 240 A N 1.474 123.939 122.820 -0.591 0.000 2.024 240 A HA -0.142 4.172 4.320 -0.010 0.000 0.220 240 A C 2.039 179.408 177.584 -0.358 0.000 1.164 240 A CA 1.300 53.092 52.037 -0.410 0.000 0.643 240 A CB -0.379 18.464 19.000 -0.262 0.000 0.806 240 A HN 0.153 nan 8.150 nan 0.000 0.451 241 M N -0.684 118.712 119.600 -0.339 0.000 2.549 241 M HA -0.015 4.459 4.480 -0.010 0.000 0.260 241 M C 1.055 177.320 176.300 -0.059 0.000 1.076 241 M CA 0.902 56.099 55.300 -0.172 0.000 1.090 241 M CB -1.089 31.446 32.600 -0.109 0.000 1.418 241 M HN 0.701 nan 8.290 nan 0.000 0.486 242 F N -3.231 116.655 119.950 -0.107 0.000 2.735 242 F HA 0.398 4.920 4.527 -0.008 0.000 0.308 242 F C 1.290 177.013 175.800 -0.130 0.000 1.112 242 F CA -0.732 57.213 58.000 -0.092 0.000 1.235 242 F CB -1.264 37.701 39.000 -0.059 0.000 1.027 242 F HN -0.111 nan 8.300 nan 0.000 0.528 243 I N 0.750 121.171 120.570 -0.249 0.000 2.423 243 I HA -0.122 4.042 4.170 -0.010 0.000 0.254 243 I C 0.483 176.411 176.117 -0.316 0.000 1.151 243 I CA 1.551 62.649 61.300 -0.336 0.000 1.421 243 I CB 0.133 37.865 38.000 -0.446 0.000 1.079 243 I HN 0.292 nan 8.210 nan 0.000 0.431 244 E N -0.828 119.286 120.200 -0.144 0.000 2.423 244 E HA 0.264 4.608 4.350 -0.010 0.000 0.269 244 E C -0.574 176.038 176.600 0.020 0.000 0.948 244 E CA -0.819 55.559 56.400 -0.036 0.000 0.802 244 E CB 1.351 31.057 29.700 0.010 0.000 1.339 244 E HN -0.132 nan 8.360 nan 0.000 0.445 245 T N 1.951 116.524 114.554 0.032 0.000 2.871 245 T HA -0.031 4.313 4.350 -0.010 0.000 0.296 245 T C 0.213 174.931 174.700 0.031 0.000 0.998 245 T CA 0.259 62.381 62.100 0.036 0.000 1.162 245 T CB -0.225 68.656 68.868 0.022 0.000 0.947 245 T HN 0.373 nan 8.240 nan 0.000 0.536 246 N N 4.494 123.219 118.700 0.042 0.000 2.412 246 N HA 0.033 4.767 4.740 -0.010 0.000 0.254 246 N C -1.510 174.012 175.510 0.020 0.000 1.232 246 N CA -1.362 51.706 53.050 0.030 0.000 0.880 246 N CB 0.646 39.159 38.487 0.044 0.000 1.076 246 N HN 0.263 nan 8.380 nan 0.000 0.458 247 P HA 0.098 nan 4.420 nan 0.000 0.254 247 P C 1.042 178.337 177.300 -0.008 0.000 1.494 247 P CA -0.102 62.995 63.100 -0.006 0.000 0.961 247 P CB -0.277 31.412 31.700 -0.018 0.000 1.493 248 I N 0.531 121.103 120.570 0.002 0.000 2.179 248 I HA -0.053 4.111 4.170 -0.010 0.000 0.242 248 I C -1.102 175.007 176.117 -0.014 0.000 1.088 248 I CA 1.743 63.044 61.300 0.002 0.000 1.357 248 I CB -1.665 36.343 38.000 0.015 0.000 1.051 248 I HN -0.068 nan 8.210 nan 0.000 0.409 249 P HA -0.157 nan 4.420 nan 0.000 0.215 249 P C 2.234 179.501 177.300 -0.055 0.000 1.153 249 P CA 1.436 64.507 63.100 -0.049 0.000 0.853 249 P CB -0.180 31.474 31.700 -0.076 0.000 0.788 250 V N 0.168 120.049 119.914 -0.054 0.000 2.307 250 V HA -0.243 3.871 4.120 -0.010 0.000 0.245 250 V C 2.182 178.237 176.094 -0.064 0.000 1.045 250 V CA 1.926 64.188 62.300 -0.064 0.000 1.024 250 V CB -0.814 30.970 31.823 -0.064 0.000 0.651 250 V HN 0.026 nan 8.190 nan 0.000 0.449 251 K N -0.653 119.713 120.400 -0.056 0.000 2.057 251 K HA -0.155 4.159 4.320 -0.010 0.000 0.207 251 K C 2.084 178.655 176.600 -0.048 0.000 1.049 251 K CA 1.972 58.224 56.287 -0.059 0.000 0.931 251 K CB -0.512 31.960 32.500 -0.048 0.000 0.714 251 K HN 0.560 nan 8.250 nan 0.000 0.440 252 T N 1.192 115.724 114.554 -0.038 0.000 2.652 252 T HA -0.184 4.160 4.350 -0.010 0.000 0.267 252 T C 2.010 176.684 174.700 -0.044 0.000 1.039 252 T CA 1.541 63.621 62.100 -0.033 0.000 1.153 252 T CB -0.326 68.528 68.868 -0.023 0.000 0.863 252 T HN 0.328 nan 8.240 nan 0.000 0.428 253 A N 1.136 123.923 122.820 -0.054 0.000 1.908 253 A HA -0.037 4.277 4.320 -0.010 0.000 0.218 253 A C 2.336 179.880 177.584 -0.067 0.000 1.181 253 A CA 1.360 53.361 52.037 -0.061 0.000 0.627 253 A CB -0.911 18.048 19.000 -0.069 0.000 0.818 253 A HN 0.486 nan 8.150 nan 0.000 0.445 254 L N -0.872 120.306 121.223 -0.075 0.000 2.093 254 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 254 L C 2.323 179.143 176.870 -0.084 0.000 1.085 254 L CA 1.611 56.396 54.840 -0.091 0.000 0.755 254 L CB -0.599 41.399 42.059 -0.102 0.000 0.904 254 L HN 0.472 nan 8.230 nan 0.000 0.435 255 N N -0.276 118.385 118.700 -0.066 0.000 2.120 255 N HA -0.170 4.564 4.740 -0.010 0.000 0.188 255 N C 1.925 177.406 175.510 -0.049 0.000 1.024 255 N CA 1.227 54.245 53.050 -0.054 0.000 0.852 255 N CB -0.130 38.334 38.487 -0.038 0.000 1.003 255 N HN 0.239 nan 8.380 nan 0.000 0.424 256 M N -0.099 119.474 119.600 -0.046 0.000 2.202 256 M HA -0.132 4.342 4.480 -0.010 0.000 0.262 256 M C 1.498 177.769 176.300 -0.048 0.000 1.063 256 M CA 1.402 56.678 55.300 -0.041 0.000 1.097 256 M CB -0.197 32.380 32.600 -0.039 0.000 1.382 256 M HN 0.226 nan 8.290 nan 0.000 0.413 257 M N -0.727 118.836 119.600 -0.062 0.000 2.561 257 M HA 0.141 4.615 4.480 -0.010 0.000 0.238 257 M C 1.077 177.328 176.300 -0.082 0.000 1.131 257 M CA 0.359 55.615 55.300 -0.073 0.000 1.046 257 M CB 0.084 32.629 32.600 -0.091 0.000 1.532 257 M HN 0.532 nan 8.290 nan 0.000 0.497 258 G N 1.884 110.641 108.800 -0.073 0.000 2.179 258 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.257 258 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.257 258 G C 0.044 174.886 174.900 -0.097 0.000 1.010 258 G CA 0.136 45.193 45.100 -0.073 0.000 0.736 258 G HN 0.447 nan 8.290 nan 0.000 0.513 259 R N -0.124 120.303 120.500 -0.122 0.000 2.596 259 R HA 0.449 4.783 4.340 -0.010 0.000 0.267 259 R C -2.553 173.674 176.300 -0.122 0.000 1.026 259 R CA -1.965 54.041 56.100 -0.157 0.000 1.087 259 R CB 0.635 30.798 30.300 -0.229 0.000 1.132 259 R HN 0.015 nan 8.270 nan 0.000 0.531 260 P HA 0.014 nan 4.420 nan 0.000 0.267 260 P C -0.636 176.591 177.300 -0.121 0.000 1.205 260 P CA 0.539 63.577 63.100 -0.104 0.000 0.765 260 P CB 1.019 32.662 31.700 -0.095 0.000 0.828 261 A N 2.690 125.441 122.820 -0.115 0.000 1.547 261 A HA 0.534 4.848 4.320 -0.010 0.000 0.206 261 A C 1.017 178.536 177.584 -0.108 0.000 1.773 261 A CA 0.937 52.894 52.037 -0.134 0.000 1.530 261 A CB -0.604 18.333 19.000 -0.106 0.000 1.435 261 A HN 0.761 nan 8.150 nan 0.000 0.420 262 G N 0.690 109.462 108.800 -0.047 0.000 2.562 262 G HA2 -0.068 3.886 3.960 -0.010 0.000 0.250 262 G HA3 -0.068 3.886 3.960 -0.010 0.000 0.250 262 G C 0.047 174.978 174.900 0.052 0.000 1.269 262 G CA 0.499 45.606 45.100 0.012 0.000 0.919 262 G HN 1.534 nan 8.290 nan 0.000 0.574 263 E N 0.329 120.611 120.200 0.135 0.000 2.349 263 E HA 0.488 4.832 4.350 -0.010 0.000 0.262 263 E C -0.146 176.600 176.600 0.243 0.000 1.088 263 E CA -0.536 55.949 56.400 0.141 0.000 0.899 263 E CB 0.912 30.672 29.700 0.100 0.000 1.044 263 E HN 0.573 nan 8.360 nan 0.000 0.420 264 L N 2.197 123.508 121.223 0.147 0.000 2.334 264 L HA 0.400 4.734 4.340 -0.010 0.000 0.277 264 L C 0.898 177.826 176.870 0.097 0.000 1.075 264 L CA -0.596 54.337 54.840 0.155 0.000 0.804 264 L CB 1.041 43.146 42.059 0.076 0.000 1.174 264 L HN 0.430 nan 8.230 nan 0.000 0.438 265 R N 2.835 123.391 120.500 0.094 0.000 2.265 265 R HA 0.409 4.743 4.340 -0.010 0.000 0.314 265 R C -0.724 175.566 176.300 -0.016 0.000 1.053 265 R CA -0.739 55.337 56.100 -0.039 0.000 0.931 265 R CB 0.759 30.983 30.300 -0.127 0.000 1.024 265 R HN 0.493 nan 8.270 nan 0.000 0.457 266 L N 5.281 126.483 121.223 -0.035 0.000 2.559 266 L HA -0.022 4.312 4.340 -0.010 0.000 0.282 266 L C -0.849 176.005 176.870 -0.026 0.000 1.232 266 L CA -0.724 54.100 54.840 -0.026 0.000 0.885 266 L CB 0.300 42.340 42.059 -0.032 0.000 1.131 266 L HN 0.512 nan 8.230 nan 0.000 0.498 267 P HA 0.066 nan 4.420 nan 0.000 0.249 267 P C 0.168 177.462 177.300 -0.009 0.000 1.229 267 P CA 0.311 63.400 63.100 -0.019 0.000 0.788 267 P CB 0.279 31.963 31.700 -0.026 0.000 1.072 268 L N 0.780 122.003 121.223 0.000 0.000 2.439 268 L HA 0.223 4.557 4.340 -0.010 0.000 0.269 268 L C 1.071 177.949 176.870 0.013 0.000 1.179 268 L CA -0.234 54.613 54.840 0.012 0.000 0.828 268 L CB 0.221 42.294 42.059 0.024 0.000 1.106 268 L HN 0.176 nan 8.230 nan 0.000 0.467 269 C N -0.096 119.214 119.300 0.015 0.000 3.332 269 C HA 0.513 4.967 4.460 -0.010 0.000 0.329 269 C C -0.564 174.437 174.990 0.017 0.000 1.434 269 C CA -1.229 57.797 59.018 0.013 0.000 1.314 269 C CB 1.274 29.017 27.740 0.005 0.000 1.664 269 C HN 0.814 nan 8.230 nan 0.000 0.457 270 E N 1.068 121.276 120.200 0.014 0.000 2.452 270 E HA 0.274 4.618 4.350 -0.010 0.000 0.261 270 E C 0.157 176.769 176.600 0.019 0.000 0.987 270 E CA 0.310 56.718 56.400 0.014 0.000 0.926 270 E CB 0.279 29.983 29.700 0.007 0.000 0.934 270 E HN 0.715 nan 8.360 nan 0.000 0.452 271 M N 2.395 122.012 119.600 0.027 0.000 2.252 271 M HA -0.018 4.456 4.480 -0.010 0.000 0.321 271 M C -0.014 176.307 176.300 0.036 0.000 1.070 271 M CA 0.132 55.465 55.300 0.054 0.000 1.143 271 M CB 0.488 33.121 32.600 0.055 0.000 1.498 271 M HN 0.688 nan 8.290 nan 0.000 0.445 272 S N 2.835 118.555 115.700 0.033 0.000 2.573 272 S HA 0.047 4.511 4.470 -0.010 0.000 0.277 272 S C 0.790 175.356 174.600 -0.058 0.000 1.346 272 S CA -0.533 57.627 58.200 -0.067 0.000 1.034 272 S CB 0.771 63.834 63.200 -0.229 0.000 0.879 272 S HN 0.795 nan 8.310 nan 0.000 0.528 273 E N 1.441 121.603 120.200 -0.064 0.000 2.085 273 E HA -0.226 4.118 4.350 -0.010 0.000 0.194 273 E C 1.825 178.391 176.600 -0.057 0.000 0.994 273 E CA 1.612 57.983 56.400 -0.047 0.000 0.801 273 E CB -0.431 29.244 29.700 -0.042 0.000 0.743 273 E HN 0.951 nan 8.360 nan 0.000 0.453 274 E N 0.198 120.330 120.200 -0.115 0.000 2.070 274 E HA -0.226 4.118 4.350 -0.010 0.000 0.197 274 E C 1.927 178.509 176.600 -0.030 0.000 1.004 274 E CA 1.332 57.662 56.400 -0.117 0.000 0.805 274 E CB -0.096 29.471 29.700 -0.221 0.000 0.744 274 E HN 0.512 nan 8.360 nan 0.000 0.451 275 H N -0.479 118.575 119.070 -0.027 0.000 2.389 275 H HA -0.010 4.537 4.556 -0.015 0.000 0.299 275 H C 2.164 177.467 175.328 -0.042 0.000 1.081 275 H CA 0.962 56.987 56.048 -0.037 0.000 1.345 275 H CB 0.190 29.931 29.762 -0.034 0.000 1.393 275 H HN 0.039 nan 8.280 nan 0.000 0.520 276 K N 0.939 121.384 120.400 0.076 0.000 2.063 276 K HA -0.183 4.131 4.320 -0.010 0.000 0.208 276 K C 2.178 178.782 176.600 0.007 0.000 1.048 276 K CA 1.323 57.624 56.287 0.024 0.000 0.928 276 K CB 0.023 32.527 32.500 0.006 0.000 0.713 276 K HN 0.132 nan 8.250 nan 0.000 0.442 277 K N 1.160 121.564 120.400 0.007 0.000 2.026 277 K HA -0.114 4.200 4.320 -0.010 0.000 0.208 277 K C 1.993 178.591 176.600 -0.004 0.000 1.048 277 K CA 1.243 57.528 56.287 -0.003 0.000 0.929 277 K CB -0.075 32.422 32.500 -0.006 0.000 0.713 277 K HN 0.017 nan 8.250 nan 0.000 0.439 278 I N 0.996 121.570 120.570 0.008 0.000 2.163 278 I HA -0.291 3.873 4.170 -0.010 0.000 0.243 278 I C 2.272 178.367 176.117 -0.036 0.000 1.085 278 I CA 0.784 62.078 61.300 -0.011 0.000 1.347 278 I CB -0.246 37.754 38.000 -0.001 0.000 1.044 278 I HN 0.260 nan 8.210 nan 0.000 0.408 279 L N 0.709 121.911 121.223 -0.035 0.000 2.056 279 L HA -0.202 4.132 4.340 -0.010 0.000 0.207 279 L C 2.403 179.245 176.870 -0.047 0.000 1.078 279 L CA 1.883 56.688 54.840 -0.058 0.000 0.749 279 L CB -0.758 41.267 42.059 -0.056 0.000 0.901 279 L HN 0.261 nan 8.230 nan 0.000 0.433 280 E N -0.647 119.534 120.200 -0.031 0.000 2.110 280 E HA -0.299 4.045 4.350 -0.010 0.000 0.193 280 E C 1.970 178.554 176.600 -0.027 0.000 0.988 280 E CA 1.317 57.700 56.400 -0.028 0.000 0.804 280 E CB -0.145 29.543 29.700 -0.021 0.000 0.745 280 E HN 0.664 nan 8.360 nan 0.000 0.458 281 N N -0.297 118.388 118.700 -0.025 0.000 2.166 281 N HA -0.144 4.590 4.740 -0.010 0.000 0.186 281 N C 1.715 177.209 175.510 -0.027 0.000 1.019 281 N CA 1.305 54.342 53.050 -0.022 0.000 0.856 281 N CB 0.033 38.509 38.487 -0.019 0.000 0.993 281 N HN 0.004 nan 8.380 nan 0.000 0.426 282 V N 0.704 120.593 119.914 -0.041 0.000 2.343 282 V HA -0.179 3.935 4.120 -0.010 0.000 0.247 282 V C 2.230 178.301 176.094 -0.039 0.000 1.051 282 V CA 1.314 63.584 62.300 -0.049 0.000 1.036 282 V CB -0.507 31.266 31.823 -0.084 0.000 0.654 282 V HN 0.371 nan 8.190 nan 0.000 0.451 283 L N -0.619 120.580 121.223 -0.040 0.000 2.093 283 L HA -0.185 4.149 4.340 -0.010 0.000 0.208 283 L C 2.549 179.407 176.870 -0.020 0.000 1.085 283 L CA 1.623 56.444 54.840 -0.032 0.000 0.755 283 L CB -0.546 41.491 42.059 -0.037 0.000 0.904 283 L HN 0.275 nan 8.230 nan 0.000 0.435 284 K N 0.042 120.431 120.400 -0.018 0.000 2.025 284 K HA -0.167 4.147 4.320 -0.010 0.000 0.207 284 K C 1.685 178.282 176.600 -0.005 0.000 1.049 284 K CA 1.427 57.708 56.287 -0.011 0.000 0.933 284 K CB 0.042 32.536 32.500 -0.011 0.000 0.714 284 K HN 0.189 nan 8.250 nan 0.000 0.438 285 D N 0.692 121.088 120.400 -0.006 0.000 2.228 285 D HA -0.167 4.467 4.640 -0.010 0.000 0.203 285 D C 1.485 177.790 176.300 0.008 0.000 0.988 285 D CA 1.016 55.017 54.000 0.002 0.000 0.864 285 D CB 0.071 40.872 40.800 0.002 0.000 0.928 285 D HN 0.239 nan 8.370 nan 0.000 0.469 286 L N -0.871 120.355 121.223 0.004 0.000 2.592 286 L HA 0.171 4.505 4.340 -0.010 0.000 0.227 286 L C 1.414 178.292 176.870 0.013 0.000 1.127 286 L CA 0.288 55.136 54.840 0.012 0.000 0.884 286 L CB 0.094 42.158 42.059 0.009 0.000 1.065 286 L HN 0.098 nan 8.230 nan 0.000 0.457 287 G N 0.269 109.074 108.800 0.007 0.000 2.153 287 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.252 287 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.252 287 G C 0.761 175.664 174.900 0.005 0.000 0.994 287 G CA 0.375 45.479 45.100 0.008 0.000 0.698 287 G HN 0.346 nan 8.290 nan 0.000 0.521 288 L N -0.252 120.971 121.223 -0.000 0.000 2.418 288 L HA 0.366 4.700 4.340 -0.010 0.000 0.218 288 L C 1.763 178.623 176.870 -0.017 0.000 1.125 288 L CA 0.988 55.824 54.840 -0.006 0.000 0.835 288 L CB -0.247 41.805 42.059 -0.011 0.000 0.953 288 L HN 0.655 nan 8.230 nan 0.000 0.454 289 I N 0.000 120.560 120.570 -0.016 0.000 2.984 289 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 289 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 289 I CB 0.000 37.986 38.000 -0.024 0.000 1.214 289 I HN 0.000 nan 8.210 nan 0.000 0.494