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 3ggp_1_A DATA FIRST_RESID 26 DATA SEQUENCE KSLSMQNVLI VGVGFMGGSF AKSLRRSGFK GKIYGYDINP ESISKAVDLG DATA SEQUENCE IIDEGTTSIA KVEDFSPDFV MLSSPVRTFR EIAKKLSYIL SEDATVTDQG DATA SEQUENCE SVKGKLVYDL ENILGKRFVG GHPIAGTEKS GVEYSLDNLY EGKKVILTPT DATA SEQUENCE KKTDKKRLKL VKRVWEDVGG VVEYMSPELH DYVFGVVSHL PHAVAFALVD DATA SEQUENCE TLIHMSTPEV DLFKYPGGGF KDFTRIAKSD PIMWRDIFLE NKENVMKAIE DATA SEQUENCE GFEKSLNHLK ELIVREAEEE LVEYLKEVKI KRMEID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.594 176.600 -0.010 0.000 0.988 26 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 26 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 27 S N 0.612 116.308 115.700 -0.008 0.000 2.563 27 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 27 S C -1.811 172.787 174.600 -0.004 0.000 1.155 27 S CA -0.843 57.352 58.200 -0.009 0.000 0.928 27 S CB 1.382 64.576 63.200 -0.009 0.000 1.107 27 S HN 0.087 nan 8.310 nan 0.000 0.462 28 L N 1.158 122.380 121.223 -0.002 0.000 2.211 28 L HA 0.762 5.101 4.340 -0.000 0.000 0.259 28 L C 0.389 177.270 176.870 0.018 0.000 1.031 28 L CA -0.632 54.212 54.840 0.007 0.000 0.877 28 L CB 1.502 43.565 42.059 0.006 0.000 1.457 28 L HN 0.680 nan 8.230 nan 0.000 0.466 29 S N 0.748 116.463 115.700 0.025 0.000 2.606 29 S HA 0.500 4.970 4.470 -0.000 0.000 0.156 29 S C -0.821 173.803 174.600 0.040 0.000 1.308 29 S CA -0.287 57.934 58.200 0.035 0.000 1.228 29 S CB -0.032 63.184 63.200 0.028 0.000 1.568 29 S HN 0.509 nan 8.310 nan 0.000 0.397 30 M N 2.389 122.028 119.600 0.066 0.000 2.090 30 M HA 0.363 4.842 4.480 -0.000 0.000 0.277 30 M C 0.337 176.756 176.300 0.199 0.000 0.935 30 M CA -0.368 54.977 55.300 0.074 0.000 0.966 30 M CB 1.676 34.215 32.600 -0.103 0.000 1.635 30 M HN 0.355 nan 8.290 nan 0.000 0.446 31 Q N 2.380 122.280 119.800 0.166 0.000 1.990 31 Q HA 0.225 4.565 4.340 -0.000 0.000 0.195 31 Q C -0.415 175.737 176.000 0.253 0.000 0.977 31 Q CA 1.669 57.573 55.803 0.168 0.000 0.828 31 Q CB 0.616 29.425 28.738 0.119 0.000 0.896 31 Q HN 0.584 nan 8.270 nan 0.000 0.447 32 N N 0.000 118.850 118.700 0.249 0.000 2.399 32 N HA 0.291 5.031 4.740 -0.000 0.000 0.280 32 N C -1.639 174.046 175.510 0.292 0.000 1.008 32 N CA -0.260 52.975 53.050 0.307 0.000 0.894 32 N CB 2.316 41.010 38.487 0.346 0.000 1.273 32 N HN -0.030 nan 8.380 nan 0.000 0.486 33 V N 2.771 122.844 119.914 0.265 0.000 2.398 33 V HA 0.323 4.442 4.120 -0.000 0.000 0.286 33 V C -0.089 176.164 176.094 0.266 0.000 1.026 33 V CA -0.774 61.653 62.300 0.213 0.000 0.868 33 V CB 1.654 33.480 31.823 0.004 0.000 0.982 33 V HN 0.454 nan 8.190 nan 0.000 0.443 34 L N 6.962 128.341 121.223 0.260 0.000 2.282 34 L HA 0.561 4.900 4.340 -0.000 0.000 0.288 34 L C -0.426 176.563 176.870 0.197 0.000 1.033 34 L CA 0.120 55.112 54.840 0.252 0.000 0.807 34 L CB 1.072 43.266 42.059 0.224 0.000 1.209 34 L HN 0.410 nan 8.230 nan 0.000 0.423 35 I N 6.856 127.551 120.570 0.208 0.000 2.307 35 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 35 I C -0.335 175.892 176.117 0.184 0.000 1.021 35 I CA -0.470 60.937 61.300 0.177 0.000 1.224 35 I CB 1.252 39.359 38.000 0.178 0.000 1.376 35 I HN 0.239 nan 8.210 nan 0.000 0.470 36 V N 5.491 125.493 119.914 0.146 0.000 2.364 36 V HA 0.634 4.754 4.120 -0.000 0.000 0.272 36 V C 0.649 176.836 176.094 0.155 0.000 1.036 36 V CA -0.192 62.229 62.300 0.202 0.000 0.880 36 V CB 0.957 32.870 31.823 0.149 0.000 0.991 36 V HN 1.058 nan 8.190 nan 0.000 0.460 37 G N 4.185 113.067 108.800 0.136 0.000 2.940 37 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.273 37 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.273 37 G C -0.594 174.368 174.900 0.103 0.000 1.030 37 G CA -0.369 44.791 45.100 0.099 0.000 1.066 37 G HN 0.869 nan 8.290 nan 0.000 0.466 38 V N 2.874 122.835 119.914 0.078 0.000 2.125 38 V HA 0.661 4.781 4.120 -0.000 0.000 0.263 38 V C 1.323 177.472 176.094 0.093 0.000 1.365 38 V CA 0.653 63.006 62.300 0.088 0.000 1.276 38 V CB 0.088 31.956 31.823 0.075 0.000 1.350 38 V HN 1.151 nan 8.190 nan 0.000 0.487 39 G N 0.390 109.263 108.800 0.120 0.000 3.234 39 G HA2 0.362 4.321 3.960 -0.000 0.000 0.159 39 G HA3 0.362 4.321 3.960 -0.000 0.000 0.159 39 G C 0.283 175.302 174.900 0.200 0.000 1.175 39 G CA -0.386 44.809 45.100 0.158 0.000 0.900 39 G HN 0.271 nan 8.290 nan 0.000 0.621 40 F N 0.436 120.458 119.950 0.119 0.000 2.102 40 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 40 F C 2.640 178.526 175.800 0.145 0.000 1.105 40 F CA 1.974 60.054 58.000 0.133 0.000 1.239 40 F CB 0.016 39.093 39.000 0.128 0.000 0.991 40 F HN 0.018 nan 8.300 nan 0.000 0.474 41 M N 0.304 119.901 119.600 -0.005 0.000 2.123 41 M HA 0.018 4.497 4.480 -0.000 0.000 0.263 41 M C 2.614 178.967 176.300 0.088 0.000 1.069 41 M CA 1.432 56.705 55.300 -0.045 0.000 1.133 41 M CB -2.285 30.417 32.600 0.170 0.000 1.356 41 M HN 0.302 nan 8.290 nan 0.000 0.415 42 G N 0.098 108.976 108.800 0.129 0.000 2.440 42 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 42 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 42 G C 1.587 176.583 174.900 0.160 0.000 1.154 42 G CA 1.126 46.327 45.100 0.167 0.000 0.767 42 G HN 0.551 nan 8.290 nan 0.000 0.552 43 G N 0.370 109.219 108.800 0.082 0.000 2.408 43 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.217 43 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.217 43 G C 2.109 177.015 174.900 0.010 0.000 1.150 43 G CA 1.344 46.472 45.100 0.047 0.000 0.776 43 G HN 0.417 nan 8.290 nan 0.000 0.542 44 S N 0.238 115.896 115.700 -0.071 0.000 2.382 44 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 44 S C 1.875 176.581 174.600 0.177 0.000 1.027 44 S CA 0.901 59.048 58.200 -0.088 0.000 0.991 44 S CB -0.338 62.626 63.200 -0.393 0.000 0.823 44 S HN 0.379 nan 8.310 nan 0.000 0.469 45 F N 2.688 122.741 119.950 0.172 0.000 2.075 45 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 45 F C 2.363 178.164 175.800 0.001 0.000 1.113 45 F CA 1.046 59.131 58.000 0.143 0.000 1.218 45 F CB -0.954 38.055 39.000 0.016 0.000 0.984 45 F HN 0.171 nan 8.300 nan 0.000 0.472 46 A N 0.143 122.924 122.820 -0.065 0.000 1.877 46 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 46 A C 2.292 179.768 177.584 -0.180 0.000 1.186 46 A CA 1.990 53.928 52.037 -0.165 0.000 0.620 46 A CB -0.737 18.258 19.000 -0.009 0.000 0.822 46 A HN 0.461 nan 8.150 nan 0.000 0.443 47 K N -0.421 119.921 120.400 -0.096 0.000 2.057 47 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 47 K C 2.442 178.986 176.600 -0.094 0.000 1.050 47 K CA 1.417 57.660 56.287 -0.074 0.000 0.935 47 K CB -0.225 32.253 32.500 -0.037 0.000 0.715 47 K HN 0.398 nan 8.250 nan 0.000 0.439 48 S N 1.310 116.954 115.700 -0.094 0.000 2.368 48 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 48 S C 1.803 176.291 174.600 -0.188 0.000 1.030 48 S CA 1.033 59.194 58.200 -0.066 0.000 0.999 48 S CB -0.223 63.042 63.200 0.108 0.000 0.844 48 S HN 0.189 nan 8.310 nan 0.000 0.459 49 L N 1.696 122.670 121.223 -0.415 0.000 2.046 49 L HA -0.008 4.331 4.340 -0.000 0.000 0.208 49 L C 2.205 178.969 176.870 -0.177 0.000 1.077 49 L CA 1.779 56.333 54.840 -0.478 0.000 0.747 49 L CB -0.510 41.003 42.059 -0.910 0.000 0.896 49 L HN 0.060 nan 8.230 nan 0.000 0.432 50 R N -0.247 120.186 120.500 -0.112 0.000 2.075 50 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 50 R C 2.540 178.812 176.300 -0.047 0.000 1.126 50 R CA 1.549 57.631 56.100 -0.030 0.000 0.963 50 R CB -0.497 29.776 30.300 -0.044 0.000 0.858 50 R HN 0.376 nan 8.270 nan 0.000 0.435 51 R N 0.004 120.469 120.500 -0.058 0.000 2.237 51 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 51 R C 1.294 177.572 176.300 -0.037 0.000 1.080 51 R CA 1.555 57.630 56.100 -0.042 0.000 0.995 51 R CB -0.099 30.182 30.300 -0.031 0.000 0.875 51 R HN 0.370 nan 8.270 nan 0.000 0.462 52 S N -1.876 113.794 115.700 -0.049 0.000 2.575 52 S HA 0.158 4.627 4.470 -0.000 0.000 0.215 52 S C 1.149 175.731 174.600 -0.030 0.000 0.966 52 S CA 0.410 58.586 58.200 -0.041 0.000 0.911 52 S CB 0.836 63.998 63.200 -0.063 0.000 0.780 52 S HN 0.505 nan 8.310 nan 0.000 0.514 53 G N 0.588 109.373 108.800 -0.024 0.000 2.184 53 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.206 53 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.206 53 G C -0.133 174.753 174.900 -0.024 0.000 0.995 53 G CA -0.261 44.820 45.100 -0.032 0.000 0.651 53 G HN 0.582 nan 8.290 nan 0.000 0.511 54 F N 2.731 122.591 119.950 -0.150 0.000 2.623 54 F HA 0.317 4.844 4.527 -0.000 0.000 0.386 54 F C 1.592 177.308 175.800 -0.141 0.000 1.068 54 F CA 0.879 58.780 58.000 -0.165 0.000 1.265 54 F CB 0.697 39.562 39.000 -0.224 0.000 1.026 54 F HN 0.275 nan 8.300 nan 0.000 0.568 55 K N 4.046 123.851 120.400 -0.991 0.000 2.447 55 K HA 0.371 4.691 4.320 -0.000 0.000 0.205 55 K C 0.758 176.811 176.600 -0.912 0.000 1.059 55 K CA 0.141 55.976 56.287 -0.753 0.000 1.065 55 K CB 0.286 32.559 32.500 -0.378 0.000 0.885 55 K HN 0.660 nan 8.250 nan 0.000 0.545 56 G N 1.634 109.405 108.800 -1.715 0.000 2.509 56 G HA2 0.188 4.147 3.960 -0.000 0.000 0.269 56 G HA3 0.188 4.147 3.960 -0.000 0.000 0.269 56 G C -0.696 173.941 174.900 -0.439 0.000 1.416 56 G CA -0.741 43.869 45.100 -0.816 0.000 1.052 56 G HN 0.046 nan 8.290 nan 0.000 0.542 57 K N -0.149 120.197 120.400 -0.091 0.000 2.174 57 K HA 0.400 4.720 4.320 -0.000 0.000 0.275 57 K C -0.787 175.746 176.600 -0.111 0.000 1.015 57 K CA -0.085 56.073 56.287 -0.214 0.000 0.933 57 K CB 1.901 34.218 32.500 -0.306 0.000 1.025 57 K HN 0.241 nan 8.250 nan 0.000 0.463 58 I N 3.369 123.754 120.570 -0.309 0.000 2.410 58 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 58 I C -0.933 174.955 176.117 -0.382 0.000 1.009 58 I CA -0.883 60.311 61.300 -0.177 0.000 1.111 58 I CB 0.702 38.674 38.000 -0.046 0.000 1.262 58 I HN 0.455 nan 8.210 nan 0.000 0.443 59 Y N 3.505 123.750 120.300 -0.093 0.000 2.567 59 Y HA 0.784 5.333 4.550 -0.000 0.000 0.333 59 Y C 0.766 176.664 175.900 -0.004 0.000 1.106 59 Y CA -0.825 57.148 58.100 -0.211 0.000 1.157 59 Y CB 2.027 40.173 38.460 -0.524 0.000 1.277 59 Y HN 0.488 nan 8.280 nan 0.000 0.490 60 G N 0.205 109.160 108.800 0.259 0.000 2.617 60 G HA2 0.464 4.424 3.960 -0.000 0.000 0.306 60 G HA3 0.464 4.424 3.960 -0.000 0.000 0.306 60 G C -2.550 172.570 174.900 0.367 0.000 1.360 60 G CA -0.584 44.667 45.100 0.251 0.000 0.983 60 G HN 0.486 nan 8.290 nan 0.000 0.496 61 Y N 1.669 122.083 120.300 0.190 0.000 2.391 61 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 61 Y C -1.124 174.844 175.900 0.114 0.000 0.965 61 Y CA -1.079 57.116 58.100 0.158 0.000 1.067 61 Y CB 2.299 40.837 38.460 0.130 0.000 1.199 61 Y HN 0.514 nan 8.280 nan 0.000 0.450 62 D N 4.959 124.895 120.400 -0.773 0.000 2.609 62 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 62 D C 0.647 176.572 176.300 -0.626 0.000 1.229 62 D CA -0.396 53.265 54.000 -0.565 0.000 0.808 62 D CB 1.881 42.571 40.800 -0.184 0.000 1.448 62 D HN 0.730 nan 8.370 nan 0.000 0.433 63 I N -0.469 119.884 120.570 -0.361 0.000 2.617 63 I HA 0.080 4.250 4.170 -0.000 0.000 0.256 63 I C 0.901 176.954 176.117 -0.108 0.000 1.167 63 I CA 0.263 61.448 61.300 -0.192 0.000 1.469 63 I CB -0.198 37.758 38.000 -0.075 0.000 1.098 63 I HN -0.005 nan 8.210 nan 0.000 0.436 64 N N 2.537 121.182 118.700 -0.093 0.000 2.420 64 N HA 0.204 4.943 4.740 -0.000 0.000 0.249 64 N C -1.817 173.673 175.510 -0.034 0.000 1.033 64 N CA -2.386 50.638 53.050 -0.043 0.000 0.944 64 N CB 1.304 39.780 38.487 -0.019 0.000 1.113 64 N HN -0.090 nan 8.380 nan 0.000 0.502 65 P HA -0.122 nan 4.420 nan 0.000 0.218 65 P C 0.867 178.175 177.300 0.012 0.000 1.148 65 P CA 0.992 64.094 63.100 0.003 0.000 0.822 65 P CB 0.520 32.226 31.700 0.011 0.000 0.784 66 E N -0.228 119.979 120.200 0.011 0.000 2.107 66 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 66 E C 1.986 178.599 176.600 0.021 0.000 0.982 66 E CA 1.336 57.746 56.400 0.017 0.000 0.809 66 E CB -0.838 28.873 29.700 0.018 0.000 0.756 66 E HN 0.014 nan 8.360 nan 0.000 0.459 67 S N 0.269 115.980 115.700 0.018 0.000 2.370 67 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 67 S C 2.004 176.622 174.600 0.030 0.000 1.033 67 S CA 1.379 59.595 58.200 0.027 0.000 1.011 67 S CB -0.524 62.688 63.200 0.021 0.000 0.852 67 S HN 0.576 nan 8.310 nan 0.000 0.457 68 I N 0.570 121.155 120.570 0.025 0.000 2.353 68 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 68 I C 2.202 178.343 176.117 0.040 0.000 1.119 68 I CA 1.595 62.920 61.300 0.041 0.000 1.417 68 I CB -0.641 37.394 38.000 0.057 0.000 1.078 68 I HN 0.190 nan 8.210 nan 0.000 0.421 69 S N 1.073 116.792 115.700 0.032 0.000 2.348 69 S HA -0.227 4.243 4.470 -0.000 0.000 0.221 69 S C 2.107 176.719 174.600 0.021 0.000 1.033 69 S CA 1.832 60.048 58.200 0.027 0.000 1.010 69 S CB -0.382 62.832 63.200 0.023 0.000 0.891 69 S HN 0.595 nan 8.310 nan 0.000 0.442 70 K N 0.922 121.334 120.400 0.020 0.000 2.103 70 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 70 K C 2.391 178.999 176.600 0.013 0.000 1.048 70 K CA 1.262 57.557 56.287 0.014 0.000 0.930 70 K CB -0.411 32.099 32.500 0.017 0.000 0.716 70 K HN 0.463 nan 8.250 nan 0.000 0.444 71 A N 1.000 123.833 122.820 0.022 0.000 1.898 71 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 71 A C 2.392 179.983 177.584 0.010 0.000 1.181 71 A CA 1.312 53.362 52.037 0.022 0.000 0.620 71 A CB -0.558 18.463 19.000 0.035 0.000 0.819 71 A HN 0.072 nan 8.150 nan 0.000 0.442 72 V N 0.632 120.554 119.914 0.013 0.000 2.358 72 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 72 V C 1.892 177.985 176.094 -0.003 0.000 1.047 72 V CA 2.161 64.463 62.300 0.004 0.000 1.035 72 V CB -0.769 31.064 31.823 0.017 0.000 0.658 72 V HN 0.470 nan 8.190 nan 0.000 0.452 73 D N -0.095 120.306 120.400 0.001 0.000 2.351 73 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 73 D C 1.664 177.958 176.300 -0.010 0.000 0.968 73 D CA 0.982 54.980 54.000 -0.004 0.000 0.899 73 D CB 0.015 40.814 40.800 -0.002 0.000 0.907 73 D HN 0.367 nan 8.370 nan 0.000 0.514 74 L N -1.056 120.160 121.223 -0.011 0.000 2.640 74 L HA 0.228 4.568 4.340 -0.000 0.000 0.230 74 L C 1.299 178.157 176.870 -0.020 0.000 1.123 74 L CA 0.064 54.895 54.840 -0.015 0.000 0.900 74 L CB 0.318 42.370 42.059 -0.012 0.000 1.146 74 L HN 0.029 nan 8.230 nan 0.000 0.484 75 G N 0.605 109.391 108.800 -0.023 0.000 2.198 75 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 75 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 75 G C 0.723 175.600 174.900 -0.038 0.000 1.025 75 G CA 0.691 45.770 45.100 -0.034 0.000 0.769 75 G HN 0.399 nan 8.290 nan 0.000 0.507 76 I N 0.044 120.597 120.570 -0.028 0.000 2.494 76 I HA 0.248 4.417 4.170 -0.000 0.000 0.250 76 I C 1.729 177.827 176.117 -0.032 0.000 1.112 76 I CA 1.028 62.313 61.300 -0.024 0.000 1.438 76 I CB -0.005 37.992 38.000 -0.005 0.000 1.111 76 I HN 0.515 nan 8.210 nan 0.000 0.431 77 I N -3.170 117.380 120.570 -0.034 0.000 2.910 77 I HA 0.366 4.536 4.170 -0.000 0.000 0.310 77 I C -0.040 176.018 176.117 -0.099 0.000 1.043 77 I CA -0.685 60.575 61.300 -0.065 0.000 1.053 77 I CB 1.733 39.715 38.000 -0.029 0.000 1.242 77 I HN -0.115 nan 8.210 nan 0.000 0.452 78 D N 1.167 121.454 120.400 -0.187 0.000 2.240 78 D HA 0.058 4.698 4.640 -0.000 0.000 0.206 78 D C 0.267 176.489 176.300 -0.129 0.000 0.963 78 D CA 1.195 55.081 54.000 -0.190 0.000 0.863 78 D CB 0.791 41.408 40.800 -0.306 0.000 0.973 78 D HN 0.710 nan 8.370 nan 0.000 0.501 79 E N -0.735 119.383 120.200 -0.136 0.000 2.388 79 E HA 0.494 4.843 4.350 -0.000 0.000 0.280 79 E C -1.321 175.345 176.600 0.109 0.000 1.019 79 E CA -0.652 55.764 56.400 0.026 0.000 0.806 79 E CB 1.958 31.719 29.700 0.101 0.000 1.246 79 E HN 0.067 nan 8.360 nan 0.000 0.443 80 G N 0.398 109.340 108.800 0.237 0.000 2.682 80 G HA2 0.651 4.611 3.960 -0.000 0.000 0.303 80 G HA3 0.651 4.611 3.960 -0.000 0.000 0.303 80 G C -1.247 173.885 174.900 0.386 0.000 1.341 80 G CA 0.148 45.471 45.100 0.372 0.000 0.784 80 G HN 0.503 nan 8.290 nan 0.000 0.497 81 T N -2.504 112.254 114.554 0.340 0.000 2.802 81 T HA 0.530 4.880 4.350 -0.000 0.000 0.311 81 T C 0.535 175.334 174.700 0.165 0.000 1.405 81 T CA 0.816 63.053 62.100 0.229 0.000 1.016 81 T CB 1.333 70.314 68.868 0.189 0.000 1.352 81 T HN 1.401 nan 8.240 nan 0.000 0.498 82 T N -0.314 114.306 114.554 0.109 0.000 3.085 82 T HA 0.354 4.704 4.350 -0.000 0.000 0.264 82 T C 0.301 175.138 174.700 0.229 0.000 1.019 82 T CA -0.056 62.080 62.100 0.060 0.000 0.910 82 T CB -0.251 68.609 68.868 -0.013 0.000 1.059 82 T HN 0.573 nan 8.240 nan 0.000 0.542 83 S N 1.231 117.062 115.700 0.217 0.000 2.457 83 S HA 0.521 4.991 4.470 -0.000 0.000 0.289 83 S C 0.869 175.543 174.600 0.123 0.000 1.163 83 S CA -0.893 57.405 58.200 0.163 0.000 1.078 83 S CB 1.607 64.827 63.200 0.034 0.000 0.987 83 S HN 0.186 nan 8.310 nan 0.000 0.482 84 I N 2.998 123.566 120.570 -0.004 0.000 2.394 84 I HA -0.073 4.097 4.170 -0.000 0.000 0.251 84 I C 2.274 178.237 176.117 -0.257 0.000 1.136 84 I CA 1.419 62.488 61.300 -0.385 0.000 1.425 84 I CB -0.651 37.073 38.000 -0.460 0.000 1.079 84 I HN 0.832 nan 8.210 nan 0.000 0.425 85 A N 0.112 122.839 122.820 -0.156 0.000 1.978 85 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 85 A C 2.322 179.785 177.584 -0.202 0.000 1.170 85 A CA 1.575 53.523 52.037 -0.148 0.000 0.636 85 A CB -0.659 18.280 19.000 -0.102 0.000 0.810 85 A HN 0.319 nan 8.150 nan 0.000 0.448 86 K N 0.118 120.382 120.400 -0.226 0.000 2.283 86 K HA -0.030 4.289 4.320 -0.000 0.000 0.202 86 K C 1.743 177.954 176.600 -0.648 0.000 1.048 86 K CA 1.041 57.114 56.287 -0.355 0.000 0.948 86 K CB -0.557 31.760 32.500 -0.304 0.000 0.742 86 K HN 0.316 nan 8.250 nan 0.000 0.458 87 V N 1.061 120.664 119.914 -0.520 0.000 2.568 87 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 87 V C 2.291 178.148 176.094 -0.395 0.000 1.072 87 V CA 1.710 63.687 62.300 -0.538 0.000 1.084 87 V CB -0.355 31.311 31.823 -0.261 0.000 0.676 87 V HN 0.418 nan 8.190 nan 0.000 0.469 88 E N -0.302 119.726 120.200 -0.287 0.000 2.150 88 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 88 E C 1.762 178.268 176.600 -0.155 0.000 0.985 88 E CA 1.140 57.440 56.400 -0.166 0.000 0.814 88 E CB -0.011 29.615 29.700 -0.124 0.000 0.752 88 E HN 0.592 nan 8.360 nan 0.000 0.466 89 D N -0.236 120.015 120.400 -0.249 0.000 2.218 89 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 89 D C 1.360 177.633 176.300 -0.046 0.000 0.976 89 D CA 0.683 54.585 54.000 -0.163 0.000 0.853 89 D CB -0.120 40.552 40.800 -0.213 0.000 0.939 89 D HN 0.223 nan 8.370 nan 0.000 0.481 90 F N 0.776 120.546 119.950 -0.301 0.000 2.407 90 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 90 F C 1.410 177.068 175.800 -0.236 0.000 1.097 90 F CA -0.065 57.604 58.000 -0.553 0.000 1.422 90 F CB -0.925 37.526 39.000 -0.915 0.000 1.067 90 F HN -0.262 nan 8.300 nan 0.000 0.539 91 S N 0.114 115.842 115.700 0.047 0.000 3.559 91 S HA -0.143 4.327 4.470 -0.000 0.000 0.369 91 S C -2.378 172.281 174.600 0.098 0.000 0.987 91 S CA -0.284 57.951 58.200 0.058 0.000 1.187 91 S CB -1.473 61.766 63.200 0.065 0.000 0.914 91 S HN 0.085 nan 8.310 nan 0.000 0.480 92 P HA 0.218 nan 4.420 nan 0.000 0.269 92 P C 0.408 177.777 177.300 0.115 0.000 1.209 92 P CA -0.054 63.138 63.100 0.152 0.000 0.776 92 P CB 0.429 32.215 31.700 0.143 0.000 0.876 93 D N -0.094 120.395 120.400 0.147 0.000 2.469 93 D HA 0.169 4.809 4.640 -0.000 0.000 0.213 93 D C -0.571 175.831 176.300 0.171 0.000 1.135 93 D CA -0.089 53.986 54.000 0.124 0.000 0.834 93 D CB -0.145 40.727 40.800 0.121 0.000 1.009 93 D HN 0.252 nan 8.370 nan 0.000 0.507 94 F N 1.201 121.150 119.950 -0.003 0.000 2.730 94 F HA 0.460 4.987 4.527 -0.000 0.000 0.335 94 F C -1.770 174.004 175.800 -0.042 0.000 1.212 94 F CA -0.954 57.017 58.000 -0.049 0.000 1.016 94 F CB 1.683 40.630 39.000 -0.088 0.000 1.290 94 F HN -0.262 nan 8.300 nan 0.000 0.495 95 V N 7.012 126.694 119.914 -0.387 0.000 2.448 95 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 95 V C -0.377 175.474 176.094 -0.404 0.000 1.025 95 V CA -0.632 61.534 62.300 -0.224 0.000 0.859 95 V CB 1.630 33.355 31.823 -0.163 0.000 0.988 95 V HN 0.743 nan 8.190 nan 0.000 0.431 96 M N 6.589 126.061 119.600 -0.214 0.000 2.047 96 M HA 0.503 4.982 4.480 -0.000 0.000 0.342 96 M C -0.849 175.332 176.300 -0.198 0.000 1.058 96 M CA -0.154 54.969 55.300 -0.296 0.000 0.991 96 M CB 0.570 32.927 32.600 -0.405 0.000 1.474 96 M HN 0.505 nan 8.290 nan 0.000 0.419 97 L N 4.529 125.581 121.223 -0.285 0.000 2.418 97 L HA 0.270 4.610 4.340 -0.000 0.000 0.274 97 L C 0.280 177.052 176.870 -0.164 0.000 1.135 97 L CA 0.029 54.645 54.840 -0.372 0.000 0.870 97 L CB 0.224 41.697 42.059 -0.977 0.000 1.154 97 L HN 0.864 nan 8.230 nan 0.000 0.462 98 S N -0.374 115.362 115.700 0.059 0.000 3.082 98 S HA 0.084 4.553 4.470 -0.000 0.000 0.253 98 S C 0.281 175.022 174.600 0.235 0.000 0.961 98 S CA -0.574 57.736 58.200 0.183 0.000 1.129 98 S CB 0.542 63.821 63.200 0.132 0.000 1.083 98 S HN 0.736 nan 8.310 nan 0.000 0.605 99 S N 1.825 117.723 115.700 0.329 0.000 2.686 99 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 99 S C -3.009 171.714 174.600 0.205 0.000 1.194 99 S CA -1.368 56.984 58.200 0.253 0.000 0.990 99 S CB -0.476 62.871 63.200 0.245 0.000 1.029 99 S HN -0.007 nan 8.310 nan 0.000 0.560 100 P HA 0.075 nan 4.420 nan 0.000 0.267 100 P C 1.291 178.295 177.300 -0.492 0.000 1.200 100 P CA -0.354 62.628 63.100 -0.197 0.000 0.772 100 P CB 0.242 31.854 31.700 -0.146 0.000 0.855 101 V N 1.449 120.926 119.914 -0.728 0.000 2.490 101 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 101 V C 1.773 177.363 176.094 -0.840 0.000 1.061 101 V CA 1.427 62.974 62.300 -1.255 0.000 1.064 101 V CB -1.246 30.069 31.823 -0.847 0.000 0.670 101 V HN 0.376 nan 8.190 nan 0.000 0.461 102 R N 1.212 121.459 120.500 -0.422 0.000 2.339 102 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 102 R C 2.109 178.344 176.300 -0.107 0.000 1.018 102 R CA 1.163 57.132 56.100 -0.218 0.000 1.036 102 R CB -0.371 29.838 30.300 -0.152 0.000 0.899 102 R HN 0.850 nan 8.270 nan 0.000 0.473 103 T N -2.994 111.515 114.554 -0.076 0.000 3.081 103 T HA 0.069 4.418 4.350 -0.000 0.000 0.250 103 T C 1.349 176.184 174.700 0.225 0.000 1.100 103 T CA 0.047 62.198 62.100 0.084 0.000 1.038 103 T CB -0.056 68.891 68.868 0.131 0.000 0.962 103 T HN -0.065 nan 8.240 nan 0.000 0.516 104 F N 2.619 122.548 119.950 -0.034 0.000 2.113 104 F HA 0.232 4.759 4.527 -0.000 0.000 0.297 104 F C 2.614 178.370 175.800 -0.073 0.000 1.103 104 F CA 0.266 58.235 58.000 -0.051 0.000 1.248 104 F CB -0.795 38.154 39.000 -0.084 0.000 0.999 104 F HN 0.160 nan 8.300 nan 0.000 0.475 105 R N 0.311 120.887 120.500 0.128 0.000 2.080 105 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 105 R C 2.059 178.369 176.300 0.016 0.000 1.137 105 R CA 1.896 58.010 56.100 0.024 0.000 0.943 105 R CB -0.604 29.698 30.300 0.002 0.000 0.846 105 R HN 0.348 nan 8.270 nan 0.000 0.431 106 E N 0.340 120.562 120.200 0.038 0.000 2.110 106 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 106 E C 2.028 178.649 176.600 0.035 0.000 0.988 106 E CA 1.017 57.439 56.400 0.035 0.000 0.804 106 E CB -0.067 29.659 29.700 0.044 0.000 0.745 106 E HN 0.353 nan 8.360 nan 0.000 0.458 107 I N 1.001 121.603 120.570 0.054 0.000 2.252 107 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 107 I C 2.547 178.643 176.117 -0.036 0.000 1.102 107 I CA 0.812 62.124 61.300 0.020 0.000 1.385 107 I CB -0.295 37.745 38.000 0.067 0.000 1.064 107 I HN 0.074 nan 8.210 nan 0.000 0.414 108 A N 1.030 123.821 122.820 -0.048 0.000 1.908 108 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 108 A C 2.312 179.851 177.584 -0.076 0.000 1.181 108 A CA 1.702 53.684 52.037 -0.092 0.000 0.627 108 A CB -0.479 18.439 19.000 -0.137 0.000 0.818 108 A HN 0.327 nan 8.150 nan 0.000 0.445 109 K N -0.311 120.065 120.400 -0.039 0.000 2.020 109 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 109 K C 2.080 178.712 176.600 0.055 0.000 1.050 109 K CA 1.577 57.861 56.287 -0.005 0.000 0.929 109 K CB -0.216 32.308 32.500 0.040 0.000 0.714 109 K HN 0.234 nan 8.250 nan 0.000 0.443 110 K N 1.165 121.596 120.400 0.052 0.000 2.032 110 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 110 K C 2.179 178.799 176.600 0.034 0.000 1.048 110 K CA 1.248 57.575 56.287 0.067 0.000 0.927 110 K CB -0.582 31.900 32.500 -0.031 0.000 0.712 110 K HN 0.205 nan 8.250 nan 0.000 0.441 111 L N 1.762 122.955 121.223 -0.049 0.000 2.261 111 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 111 L C 2.366 179.187 176.870 -0.082 0.000 1.114 111 L CA 1.387 56.182 54.840 -0.075 0.000 0.777 111 L CB -0.634 41.367 42.059 -0.098 0.000 0.910 111 L HN 0.229 nan 8.230 nan 0.000 0.440 112 S N -1.714 113.906 115.700 -0.133 0.000 2.522 112 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 112 S C 1.574 175.992 174.600 -0.304 0.000 0.986 112 S CA 0.442 58.496 58.200 -0.243 0.000 0.929 112 S CB -0.368 62.623 63.200 -0.348 0.000 0.769 112 S HN 0.463 nan 8.310 nan 0.000 0.529 113 Y N 0.273 120.539 120.300 -0.056 0.000 2.497 113 Y HA 0.392 4.942 4.550 -0.000 0.000 0.265 113 Y C 1.909 177.776 175.900 -0.055 0.000 1.111 113 Y CA -0.244 57.826 58.100 -0.050 0.000 1.288 113 Y CB 0.146 38.575 38.460 -0.050 0.000 1.082 113 Y HN 0.262 nan 8.280 nan 0.000 0.536 114 I N -0.356 120.251 120.570 0.062 0.000 2.731 114 I HA 0.014 4.184 4.170 -0.000 0.000 0.260 114 I C 0.569 176.676 176.117 -0.018 0.000 1.138 114 I CA 0.546 61.849 61.300 0.004 0.000 1.461 114 I CB -0.692 37.283 38.000 -0.041 0.000 1.128 114 I HN -0.010 nan 8.210 nan 0.000 0.438 115 L N 0.980 122.184 121.223 -0.030 0.000 2.371 115 L HA 0.175 4.514 4.340 -0.000 0.000 0.272 115 L C 0.984 177.840 176.870 -0.022 0.000 1.124 115 L CA -0.166 54.656 54.840 -0.030 0.000 0.816 115 L CB 1.047 43.080 42.059 -0.043 0.000 1.129 115 L HN 0.084 nan 8.230 nan 0.000 0.448 116 S N 1.551 117.245 115.700 -0.009 0.000 2.563 116 S HA -0.075 4.395 4.470 -0.000 0.000 0.284 116 S C 1.134 175.726 174.600 -0.013 0.000 1.331 116 S CA -0.146 58.051 58.200 -0.004 0.000 1.047 116 S CB 0.710 63.916 63.200 0.009 0.000 0.859 116 S HN 0.792 nan 8.310 nan 0.000 0.514 117 E N 1.332 121.524 120.200 -0.013 0.000 2.265 117 E HA -0.165 4.184 4.350 -0.000 0.000 0.196 117 E C 0.195 176.788 176.600 -0.011 0.000 0.996 117 E CA 1.157 57.547 56.400 -0.017 0.000 0.832 117 E CB -0.022 29.670 29.700 -0.014 0.000 0.756 117 E HN 0.702 nan 8.360 nan 0.000 0.491 118 D N -0.102 120.297 120.400 -0.001 0.000 2.339 118 D HA 0.112 4.752 4.640 -0.000 0.000 0.217 118 D C 0.008 176.314 176.300 0.010 0.000 1.050 118 D CA 0.117 54.120 54.000 0.005 0.000 0.856 118 D CB 0.331 41.140 40.800 0.015 0.000 0.922 118 D HN 0.114 nan 8.370 nan 0.000 0.518 119 A N 0.280 123.101 122.820 0.002 0.000 2.386 119 A HA 0.427 4.747 4.320 -0.000 0.000 0.248 119 A C 0.474 178.035 177.584 -0.039 0.000 1.082 119 A CA 0.102 52.138 52.037 -0.001 0.000 0.789 119 A CB 0.444 19.438 19.000 -0.010 0.000 1.025 119 A HN 0.004 nan 8.150 nan 0.000 0.490 120 T N 1.398 115.908 114.554 -0.072 0.000 2.779 120 T HA 0.524 4.873 4.350 -0.000 0.000 0.280 120 T C -0.520 173.960 174.700 -0.366 0.000 0.987 120 T CA -0.284 61.708 62.100 -0.180 0.000 0.966 120 T CB 1.113 69.910 68.868 -0.119 0.000 0.933 120 T HN 0.453 nan 8.240 nan 0.000 0.442 121 V N 2.938 122.663 119.914 -0.315 0.000 2.555 121 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 121 V C 0.338 176.138 176.094 -0.491 0.000 1.038 121 V CA -0.524 61.573 62.300 -0.339 0.000 0.887 121 V CB 1.856 33.635 31.823 -0.074 0.000 0.991 121 V HN 0.976 nan 8.190 nan 0.000 0.434 122 T N 2.358 116.573 114.554 -0.565 0.000 2.681 122 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 122 T C -2.143 172.351 174.700 -0.344 0.000 1.157 122 T CA -0.357 61.394 62.100 -0.581 0.000 1.025 122 T CB 1.954 70.504 68.868 -0.531 0.000 1.441 122 T HN 1.031 nan 8.240 nan 0.000 0.504 123 D N -0.160 120.117 120.400 -0.205 0.000 2.665 123 D HA 0.266 4.906 4.640 -0.000 0.000 0.287 123 D C -0.857 175.481 176.300 0.064 0.000 1.266 123 D CA -0.537 53.407 54.000 -0.093 0.000 0.830 123 D CB 1.415 42.196 40.800 -0.032 0.000 1.356 123 D HN 0.554 nan 8.370 nan 0.000 0.437 124 Q N -0.194 119.690 119.800 0.141 0.000 2.118 124 Q HA 0.277 4.616 4.340 -0.000 0.000 0.219 124 Q C 0.719 176.821 176.000 0.171 0.000 0.794 124 Q CA -0.473 55.445 55.803 0.192 0.000 1.035 124 Q CB 1.695 30.573 28.738 0.234 0.000 1.177 124 Q HN 0.579 nan 8.270 nan 0.000 0.478 125 G N 0.376 109.310 108.800 0.222 0.000 2.414 125 G HA2 0.010 3.970 3.960 -0.000 0.000 0.236 125 G HA3 0.010 3.970 3.960 -0.000 0.000 0.236 125 G C 0.568 175.274 174.900 -0.324 0.000 1.293 125 G CA -0.191 44.930 45.100 0.036 0.000 0.869 125 G HN 0.106 nan 8.290 nan 0.000 0.556 126 S N -0.009 115.399 115.700 -0.488 0.000 2.481 126 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 126 S C 0.972 175.330 174.600 -0.403 0.000 0.996 126 S CA 0.255 57.983 58.200 -0.788 0.000 0.942 126 S CB 0.037 62.934 63.200 -0.504 0.000 0.768 126 S HN 0.387 nan 8.310 nan 0.000 0.520 127 V N 1.377 121.142 119.914 -0.248 0.000 2.715 127 V HA 0.462 4.581 4.120 -0.000 0.000 0.310 127 V C 0.276 176.319 176.094 -0.085 0.000 1.054 127 V CA -0.737 61.554 62.300 -0.015 0.000 0.928 127 V CB 2.190 33.981 31.823 -0.054 0.000 1.007 127 V HN 0.035 nan 8.190 nan 0.000 0.437 128 K N 1.591 121.989 120.400 -0.004 0.000 3.857 128 K HA 0.488 4.808 4.320 -0.000 0.000 0.259 128 K C 1.228 177.859 176.600 0.051 0.000 1.373 128 K CA 0.310 56.555 56.287 -0.070 0.000 1.484 128 K CB -0.378 31.960 32.500 -0.269 0.000 2.418 128 K HN 0.945 nan 8.250 nan 0.000 0.500 129 G N 3.226 112.098 108.800 0.120 0.000 2.661 129 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.327 129 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.327 129 G C 0.990 176.010 174.900 0.199 0.000 1.320 129 G CA 1.245 46.458 45.100 0.188 0.000 0.997 129 G HN 0.332 nan 8.290 nan 0.000 0.543 130 K N -0.378 120.160 120.400 0.230 0.000 2.074 130 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 130 K C 2.740 179.439 176.600 0.166 0.000 1.048 130 K CA 2.067 58.511 56.287 0.263 0.000 0.926 130 K CB -0.570 32.014 32.500 0.140 0.000 0.713 130 K HN 0.419 nan 8.250 nan 0.000 0.444 131 L N 1.103 122.365 121.223 0.066 0.000 2.051 131 L HA -0.223 4.117 4.340 -0.000 0.000 0.214 131 L C 2.191 179.014 176.870 -0.079 0.000 1.076 131 L CA 1.568 56.405 54.840 -0.006 0.000 0.758 131 L CB -0.641 41.411 42.059 -0.011 0.000 0.890 131 L HN -0.065 nan 8.230 nan 0.000 0.433 132 V N -1.270 118.593 119.914 -0.085 0.000 2.307 132 V HA -0.310 3.809 4.120 -0.000 0.000 0.245 132 V C 2.261 178.227 176.094 -0.215 0.000 1.045 132 V CA 1.901 64.118 62.300 -0.139 0.000 1.024 132 V CB -0.892 30.820 31.823 -0.185 0.000 0.651 132 V HN 0.429 nan 8.190 nan 0.000 0.449 133 Y N 0.802 121.100 120.300 -0.005 0.000 2.128 133 Y HA -0.219 4.330 4.550 -0.000 0.000 0.284 133 Y C 2.551 178.412 175.900 -0.065 0.000 1.154 133 Y CA 1.593 59.683 58.100 -0.017 0.000 1.149 133 Y CB -0.829 37.631 38.460 -0.000 0.000 0.976 133 Y HN 0.276 nan 8.280 nan 0.000 0.505 134 D N 0.096 120.536 120.400 0.065 0.000 2.123 134 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 134 D C 2.219 178.440 176.300 -0.131 0.000 0.992 134 D CA 1.310 55.296 54.000 -0.023 0.000 0.833 134 D CB -0.487 40.295 40.800 -0.031 0.000 0.954 134 D HN 0.318 nan 8.370 nan 0.000 0.455 135 L N 0.653 121.703 121.223 -0.289 0.000 2.109 135 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 135 L C 2.378 179.007 176.870 -0.402 0.000 1.086 135 L CA 0.886 55.403 54.840 -0.538 0.000 0.760 135 L CB -0.296 41.048 42.059 -1.192 0.000 0.910 135 L HN -0.019 nan 8.230 nan 0.000 0.437 136 E N 0.215 120.286 120.200 -0.216 0.000 2.049 136 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 136 E C 1.951 178.536 176.600 -0.026 0.000 1.007 136 E CA 1.483 57.876 56.400 -0.011 0.000 0.809 136 E CB -0.088 29.647 29.700 0.058 0.000 0.749 136 E HN 0.439 nan 8.360 nan 0.000 0.450 137 N N 0.654 119.339 118.700 -0.026 0.000 2.061 137 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 137 N C 1.893 177.367 175.510 -0.061 0.000 1.030 137 N CA 1.170 54.204 53.050 -0.027 0.000 0.856 137 N CB -0.312 38.168 38.487 -0.011 0.000 1.023 137 N HN 0.189 nan 8.380 nan 0.000 0.424 138 I N 0.172 120.685 120.570 -0.095 0.000 2.286 138 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 138 I C 1.492 177.532 176.117 -0.128 0.000 1.104 138 I CA 0.875 62.106 61.300 -0.114 0.000 1.397 138 I CB -0.016 37.908 38.000 -0.127 0.000 1.072 138 I HN 0.026 nan 8.210 nan 0.000 0.417 139 L N -0.077 121.077 121.223 -0.114 0.000 2.607 139 L HA 0.319 4.659 4.340 -0.000 0.000 0.228 139 L C 1.361 178.202 176.870 -0.048 0.000 1.123 139 L CA 0.055 54.844 54.840 -0.085 0.000 0.890 139 L CB -0.488 41.543 42.059 -0.046 0.000 1.103 139 L HN 0.412 nan 8.230 nan 0.000 0.468 140 G N 0.978 109.753 108.800 -0.041 0.000 2.582 140 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.288 140 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.288 140 G C 0.818 175.723 174.900 0.008 0.000 1.247 140 G CA 0.216 45.303 45.100 -0.021 0.000 0.972 140 G HN 0.180 nan 8.290 nan 0.000 0.557 141 K N 0.879 121.278 120.400 -0.002 0.000 2.442 141 K HA 0.000 4.320 4.320 -0.000 0.000 0.198 141 K C 2.519 179.116 176.600 -0.006 0.000 1.042 141 K CA 1.120 57.407 56.287 -0.000 0.000 0.958 141 K CB -0.156 32.339 32.500 -0.009 0.000 0.766 141 K HN 0.564 nan 8.250 nan 0.000 0.474 142 R N -0.103 120.395 120.500 -0.004 0.000 2.193 142 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 142 R C 0.757 177.038 176.300 -0.031 0.000 1.110 142 R CA 0.398 56.484 56.100 -0.024 0.000 0.988 142 R CB -0.211 30.074 30.300 -0.026 0.000 0.871 142 R HN 0.017 nan 8.270 nan 0.000 0.458 143 F N 0.899 120.778 119.950 -0.119 0.000 2.404 143 F HA 0.263 4.790 4.527 -0.000 0.000 0.345 143 F C -0.432 175.290 175.800 -0.131 0.000 1.110 143 F CA -0.810 57.106 58.000 -0.140 0.000 1.130 143 F CB 1.010 39.931 39.000 -0.131 0.000 1.129 143 F HN -0.390 nan 8.300 nan 0.000 0.500 144 V N 5.606 124.821 119.914 -1.166 0.000 2.525 144 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 144 V C 0.254 175.652 176.094 -1.161 0.000 1.034 144 V CA -0.837 60.932 62.300 -0.885 0.000 0.863 144 V CB 1.314 32.869 31.823 -0.447 0.000 0.999 144 V HN 0.989 nan 8.190 nan 0.000 0.423 145 G N 2.527 110.920 108.800 -0.678 0.000 2.390 145 G HA2 0.655 4.614 3.960 -0.000 0.000 0.270 145 G HA3 0.655 4.614 3.960 -0.000 0.000 0.270 145 G C 0.053 174.847 174.900 -0.176 0.000 1.211 145 G CA 0.238 45.170 45.100 -0.281 0.000 0.842 145 G HN 1.121 nan 8.290 nan 0.000 0.519 146 G N -0.209 108.532 108.800 -0.099 0.000 2.708 146 G HA2 0.644 4.604 3.960 -0.000 0.000 0.289 146 G HA3 0.644 4.604 3.960 -0.000 0.000 0.289 146 G C -1.670 173.207 174.900 -0.038 0.000 1.416 146 G CA -0.689 44.362 45.100 -0.081 0.000 0.829 146 G HN 0.904 nan 8.290 nan 0.000 0.480 147 H N 0.668 119.572 119.070 -0.276 0.000 3.289 147 H HA 0.325 4.881 4.556 -0.000 0.000 0.330 147 H C -2.932 172.191 175.328 -0.342 0.000 1.187 147 H CA -1.491 54.406 56.048 -0.253 0.000 1.601 147 H CB 3.062 32.682 29.762 -0.236 0.000 1.997 147 H HN 0.387 nan 8.280 nan 0.000 0.489 148 P HA 0.099 nan 4.420 nan 0.000 0.282 148 P C 0.059 177.154 177.300 -0.341 0.000 1.262 148 P CA -0.521 62.332 63.100 -0.412 0.000 0.773 148 P CB 1.368 32.942 31.700 -0.211 0.000 0.879 149 I N 3.091 123.436 120.570 -0.374 0.000 2.204 149 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 149 I C 0.660 176.751 176.117 -0.042 0.000 1.153 149 I CA -0.633 60.510 61.300 -0.262 0.000 1.546 149 I CB -1.298 36.592 38.000 -0.183 0.000 1.490 149 I HN 0.338 nan 8.210 nan 0.000 0.697 150 A N 2.962 125.798 122.820 0.025 0.000 2.456 150 A HA 0.871 5.191 4.320 -0.000 0.000 0.288 150 A C -0.157 177.500 177.584 0.121 0.000 1.042 150 A CA -0.271 51.806 52.037 0.067 0.000 0.738 150 A CB 1.601 20.636 19.000 0.058 0.000 1.266 150 A HN 0.637 nan 8.150 nan 0.000 0.407 151 G N 0.181 109.065 108.800 0.140 0.000 2.633 151 G HA2 0.593 4.553 3.960 -0.000 0.000 0.299 151 G HA3 0.593 4.553 3.960 -0.000 0.000 0.299 151 G C -0.462 174.532 174.900 0.157 0.000 1.501 151 G CA 0.372 45.601 45.100 0.216 0.000 0.887 151 G HN 1.640 nan 8.290 nan 0.000 0.561 152 T N -0.583 114.048 114.554 0.128 0.000 3.533 152 T HA 0.441 4.791 4.350 -0.000 0.000 0.275 152 T C 0.670 175.277 174.700 -0.154 0.000 1.000 152 T CA 0.818 62.912 62.100 -0.011 0.000 1.015 152 T CB 0.113 68.975 68.868 -0.010 0.000 1.153 152 T HN 1.832 nan 8.240 nan 0.000 0.504 153 E N 0.222 120.386 120.200 -0.060 0.000 3.370 153 E HA -0.281 4.069 4.350 -0.000 0.000 0.291 153 E C -0.913 175.553 176.600 -0.224 0.000 0.916 153 E CA 1.297 57.671 56.400 -0.043 0.000 0.981 153 E CB -1.858 27.836 29.700 -0.011 0.000 1.498 153 E HN 0.754 nan 8.360 nan 0.000 0.452 154 K N 0.487 120.556 120.400 -0.552 0.000 2.095 154 K HA 0.576 4.895 4.320 -0.000 0.000 0.252 154 K C -0.491 175.783 176.600 -0.543 0.000 0.977 154 K CA -0.411 55.433 56.287 -0.739 0.000 0.900 154 K CB 1.811 33.646 32.500 -1.109 0.000 1.060 154 K HN 0.045 nan 8.250 nan 0.000 0.449 155 S N 0.057 115.606 115.700 -0.253 0.000 2.526 155 S HA 0.764 5.233 4.470 -0.000 0.000 0.293 155 S C -0.957 173.751 174.600 0.180 0.000 1.092 155 S CA -0.103 58.108 58.200 0.018 0.000 0.980 155 S CB 1.709 64.920 63.200 0.019 0.000 1.048 155 S HN 0.893 nan 8.310 nan 0.000 0.483 156 G N 0.715 109.659 108.800 0.239 0.000 2.716 156 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 156 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 156 G C 0.381 175.469 174.900 0.314 0.000 1.337 156 G CA -0.281 44.965 45.100 0.244 0.000 0.829 156 G HN 0.993 nan 8.290 nan 0.000 0.599 157 V N 0.923 120.962 119.914 0.208 0.000 2.970 157 V HA -0.020 4.100 4.120 -0.000 0.000 0.260 157 V C 2.391 178.563 176.094 0.130 0.000 1.100 157 V CA 2.943 65.346 62.300 0.171 0.000 1.122 157 V CB -0.353 31.531 31.823 0.102 0.000 0.721 157 V HN 0.785 nan 8.190 nan 0.000 0.483 158 E N -0.703 119.539 120.200 0.070 0.000 2.268 158 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 158 E C 1.388 177.863 176.600 -0.209 0.000 0.995 158 E CA 1.257 57.592 56.400 -0.108 0.000 0.836 158 E CB -0.293 29.262 29.700 -0.241 0.000 0.763 158 E HN 0.804 nan 8.360 nan 0.000 0.491 159 Y N 0.477 120.884 120.300 0.178 0.000 2.458 159 Y HA 0.186 4.736 4.550 -0.000 0.000 0.256 159 Y C 0.778 176.920 175.900 0.404 0.000 1.159 159 Y CA -0.304 57.933 58.100 0.228 0.000 1.261 159 Y CB 0.171 38.706 38.460 0.125 0.000 1.119 159 Y HN -0.080 nan 8.280 nan 0.000 0.524 160 S N 0.542 116.485 115.700 0.405 0.000 2.579 160 S HA 0.464 4.933 4.470 -0.000 0.000 0.275 160 S C -0.465 174.204 174.600 0.116 0.000 1.345 160 S CA -0.493 57.815 58.200 0.180 0.000 1.031 160 S CB 0.721 63.921 63.200 -0.001 0.000 0.892 160 S HN 0.228 nan 8.310 nan 0.000 0.529 161 L N 1.212 122.437 121.223 0.003 0.000 2.323 161 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 161 L C 0.154 177.007 176.870 -0.029 0.000 1.012 161 L CA -0.898 53.955 54.840 0.022 0.000 0.820 161 L CB 1.816 43.908 42.059 0.054 0.000 1.334 161 L HN 0.870 nan 8.230 nan 0.000 0.427 162 D N -1.630 118.767 120.400 -0.004 0.000 2.349 162 D HA -0.044 4.595 4.640 -0.000 0.000 0.214 162 D C 0.568 176.877 176.300 0.015 0.000 1.063 162 D CA 0.020 54.018 54.000 -0.003 0.000 0.847 162 D CB -0.001 40.795 40.800 -0.006 0.000 0.933 162 D HN 0.533 nan 8.370 nan 0.000 0.513 163 N N 0.438 119.142 118.700 0.007 0.000 2.305 163 N HA 0.013 4.753 4.740 -0.000 0.000 0.248 163 N C 1.053 176.555 175.510 -0.013 0.000 1.290 163 N CA -0.374 52.692 53.050 0.025 0.000 0.873 163 N CB -0.073 38.431 38.487 0.027 0.000 1.261 163 N HN 0.105 nan 8.380 nan 0.000 0.504 164 L N 0.607 121.751 121.223 -0.132 0.000 2.043 164 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 164 L C 0.919 177.621 176.870 -0.281 0.000 1.075 164 L CA 1.893 56.557 54.840 -0.293 0.000 0.752 164 L CB -0.722 40.983 42.059 -0.591 0.000 0.891 164 L HN 0.169 nan 8.230 nan 0.000 0.432 165 Y N -0.663 119.712 120.300 0.125 0.000 2.482 165 Y HA 0.216 4.765 4.550 -0.000 0.000 0.270 165 Y C 0.918 176.881 175.900 0.104 0.000 1.152 165 Y CA -0.703 57.484 58.100 0.145 0.000 1.292 165 Y CB -0.494 38.132 38.460 0.277 0.000 1.070 165 Y HN 0.072 nan 8.280 nan 0.000 0.528 166 E N 1.113 121.422 120.200 0.181 0.000 2.498 166 E HA 0.051 4.401 4.350 -0.000 0.000 0.252 166 E C 1.183 177.839 176.600 0.094 0.000 1.025 166 E CA 0.978 57.453 56.400 0.124 0.000 0.938 166 E CB 0.373 30.122 29.700 0.081 0.000 0.947 166 E HN 0.626 nan 8.360 nan 0.000 0.478 167 G N 3.649 112.502 108.800 0.088 0.000 2.166 167 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 167 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 167 G C 0.124 175.058 174.900 0.056 0.000 0.986 167 G CA 0.334 45.471 45.100 0.061 0.000 0.683 167 G HN 0.339 nan 8.290 nan 0.000 0.527 168 K N 0.495 120.942 120.400 0.077 0.000 2.110 168 K HA 0.422 4.741 4.320 -0.000 0.000 0.263 168 K C 0.595 177.204 176.600 0.016 0.000 0.975 168 K CA -0.729 55.590 56.287 0.053 0.000 0.895 168 K CB 1.303 33.847 32.500 0.074 0.000 1.060 168 K HN 0.269 nan 8.250 nan 0.000 0.448 169 K N 1.103 121.495 120.400 -0.012 0.000 2.448 169 K HA 0.140 4.459 4.320 -0.000 0.000 0.278 169 K C -0.258 176.254 176.600 -0.145 0.000 1.009 169 K CA -0.131 56.125 56.287 -0.051 0.000 0.995 169 K CB 0.509 32.999 32.500 -0.016 0.000 0.917 169 K HN 0.198 nan 8.250 nan 0.000 0.481 170 V N 5.230 125.020 119.914 -0.205 0.000 2.448 170 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 170 V C -0.183 175.749 176.094 -0.270 0.000 1.025 170 V CA -0.938 61.121 62.300 -0.403 0.000 0.859 170 V CB 1.439 32.839 31.823 -0.705 0.000 0.988 170 V HN 0.565 nan 8.190 nan 0.000 0.431 171 I N 5.828 126.253 120.570 -0.242 0.000 2.359 171 I HA 0.487 4.657 4.170 -0.000 0.000 0.294 171 I C -0.143 175.946 176.117 -0.046 0.000 0.987 171 I CA -0.353 60.917 61.300 -0.049 0.000 1.225 171 I CB 1.452 39.509 38.000 0.096 0.000 1.366 171 I HN 0.383 nan 8.210 nan 0.000 0.466 172 L N 5.116 126.383 121.223 0.073 0.000 2.334 172 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 172 L C 0.278 177.191 176.870 0.071 0.000 1.013 172 L CA -0.523 54.357 54.840 0.066 0.000 0.816 172 L CB 2.244 44.404 42.059 0.169 0.000 1.278 172 L HN 0.669 nan 8.230 nan 0.000 0.431 173 T N -1.080 113.452 114.554 -0.036 0.000 3.401 173 T HA 0.370 4.720 4.350 -0.000 0.000 0.341 173 T C -2.393 172.239 174.700 -0.113 0.000 1.674 173 T CA -1.609 60.466 62.100 -0.041 0.000 1.600 173 T CB 0.460 69.298 68.868 -0.049 0.000 0.974 173 T HN 0.246 nan 8.240 nan 0.000 0.672 174 P HA 0.325 nan 4.420 nan 0.000 0.272 174 P C 0.098 177.326 177.300 -0.120 0.000 1.230 174 P CA 0.114 63.093 63.100 -0.201 0.000 0.788 174 P CB 1.230 32.718 31.700 -0.354 0.000 0.949 175 T N -2.693 111.812 114.554 -0.081 0.000 2.858 175 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 175 T C 1.295 176.000 174.700 0.007 0.000 1.052 175 T CA -0.773 61.326 62.100 -0.002 0.000 1.009 175 T CB 1.200 70.093 68.868 0.041 0.000 1.241 175 T HN 0.425 nan 8.240 nan 0.000 0.542 176 K N 0.408 120.836 120.400 0.048 0.000 2.218 176 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 176 K C 1.706 178.318 176.600 0.020 0.000 1.046 176 K CA 1.274 57.579 56.287 0.030 0.000 0.933 176 K CB -0.247 32.277 32.500 0.040 0.000 0.728 176 K HN 0.487 nan 8.250 nan 0.000 0.454 177 K N 0.875 121.295 120.400 0.034 0.000 2.400 177 K HA 0.056 4.375 4.320 -0.000 0.000 0.194 177 K C -0.144 176.459 176.600 0.004 0.000 1.033 177 K CA 0.280 56.583 56.287 0.027 0.000 1.021 177 K CB 0.271 32.803 32.500 0.052 0.000 0.808 177 K HN 0.145 nan 8.250 nan 0.000 0.505 178 T N 2.134 116.676 114.554 -0.020 0.000 2.902 178 T HA -0.060 4.289 4.350 -0.000 0.000 0.301 178 T C -0.146 174.526 174.700 -0.047 0.000 1.012 178 T CA -0.101 61.970 62.100 -0.049 0.000 1.151 178 T CB 0.620 69.428 68.868 -0.099 0.000 0.946 178 T HN 0.080 nan 8.240 nan 0.000 0.542 179 D N 2.840 123.213 120.400 -0.044 0.000 2.363 179 D HA 0.022 4.662 4.640 -0.000 0.000 0.263 179 D C 1.164 177.437 176.300 -0.045 0.000 1.258 179 D CA -0.270 53.708 54.000 -0.037 0.000 0.907 179 D CB 0.665 41.446 40.800 -0.031 0.000 1.107 179 D HN 0.236 nan 8.370 nan 0.000 0.495 180 K N 3.752 124.131 120.400 -0.035 0.000 2.113 180 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 180 K C 1.635 178.226 176.600 -0.014 0.000 1.047 180 K CA 1.228 57.496 56.287 -0.031 0.000 0.928 180 K CB -0.092 32.398 32.500 -0.016 0.000 0.716 180 K HN 0.505 nan 8.250 nan 0.000 0.446 181 K N 0.544 120.940 120.400 -0.007 0.000 2.057 181 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 181 K C 2.380 178.985 176.600 0.007 0.000 1.050 181 K CA 1.083 57.374 56.287 0.006 0.000 0.935 181 K CB -0.110 32.394 32.500 0.008 0.000 0.715 181 K HN 0.060 nan 8.250 nan 0.000 0.439 182 R N 0.628 121.123 120.500 -0.010 0.000 2.081 182 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 182 R C 2.278 178.566 176.300 -0.020 0.000 1.131 182 R CA 0.975 57.065 56.100 -0.017 0.000 0.960 182 R CB -0.459 29.806 30.300 -0.057 0.000 0.856 182 R HN 0.073 nan 8.270 nan 0.000 0.436 183 L N 1.706 122.903 121.223 -0.043 0.000 2.021 183 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 183 L C 1.710 178.608 176.870 0.046 0.000 1.074 183 L CA 1.920 56.737 54.840 -0.039 0.000 0.760 183 L CB -0.305 41.692 42.059 -0.103 0.000 0.889 183 L HN 0.032 nan 8.230 nan 0.000 0.433 184 K N -1.192 119.238 120.400 0.049 0.000 2.025 184 K HA -0.180 4.139 4.320 -0.000 0.000 0.207 184 K C 2.022 178.665 176.600 0.072 0.000 1.049 184 K CA 1.544 57.876 56.287 0.074 0.000 0.933 184 K CB -0.468 32.064 32.500 0.054 0.000 0.714 184 K HN 0.265 nan 8.250 nan 0.000 0.438 185 L N 0.988 122.247 121.223 0.061 0.000 2.042 185 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 185 L C 1.956 178.886 176.870 0.101 0.000 1.076 185 L CA 1.552 56.433 54.840 0.069 0.000 0.749 185 L CB -0.281 41.830 42.059 0.087 0.000 0.893 185 L HN -0.095 nan 8.230 nan 0.000 0.432 186 V N -0.032 119.966 119.914 0.139 0.000 2.427 186 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 186 V C 2.629 178.859 176.094 0.227 0.000 1.051 186 V CA 1.984 64.395 62.300 0.186 0.000 1.048 186 V CB -0.754 31.151 31.823 0.136 0.000 0.666 186 V HN 0.565 nan 8.190 nan 0.000 0.456 187 K N 0.765 121.293 120.400 0.213 0.000 2.025 187 K HA -0.219 4.100 4.320 -0.000 0.000 0.207 187 K C 2.436 179.137 176.600 0.168 0.000 1.049 187 K CA 1.570 57.998 56.287 0.235 0.000 0.933 187 K CB -0.283 32.342 32.500 0.209 0.000 0.714 187 K HN 0.331 nan 8.250 nan 0.000 0.438 188 R N 0.929 121.487 120.500 0.097 0.000 2.091 188 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 188 R C 1.909 178.217 176.300 0.013 0.000 1.136 188 R CA 1.771 57.899 56.100 0.047 0.000 0.959 188 R CB -0.512 29.796 30.300 0.014 0.000 0.856 188 R HN 0.157 nan 8.270 nan 0.000 0.437 189 V N -0.035 119.854 119.914 -0.042 0.000 2.343 189 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 189 V C 1.944 177.964 176.094 -0.122 0.000 1.051 189 V CA 1.997 64.189 62.300 -0.181 0.000 1.036 189 V CB -0.642 30.970 31.823 -0.351 0.000 0.654 189 V HN 0.437 nan 8.190 nan 0.000 0.451 190 W N 0.251 121.551 121.300 -0.000 0.000 2.467 190 W HA -0.071 4.589 4.660 -0.000 0.000 0.275 190 W C 2.468 178.977 176.519 -0.017 0.000 1.239 190 W CA 0.935 58.267 57.345 -0.023 0.000 1.266 190 W CB -0.028 29.410 29.460 -0.036 0.000 1.112 190 W HN 0.254 nan 8.180 nan 0.000 0.576 191 E N 0.014 120.337 120.200 0.204 0.000 2.150 191 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 191 E C 1.524 178.170 176.600 0.076 0.000 0.985 191 E CA 1.234 57.708 56.400 0.122 0.000 0.814 191 E CB -0.174 29.575 29.700 0.082 0.000 0.752 191 E HN 0.193 nan 8.360 nan 0.000 0.466 192 D N 0.157 120.576 120.400 0.032 0.000 2.178 192 D HA -0.118 4.521 4.640 -0.000 0.000 0.202 192 D C 1.824 178.125 176.300 0.002 0.000 0.974 192 D CA 1.053 55.049 54.000 -0.007 0.000 0.841 192 D CB 0.099 40.861 40.800 -0.064 0.000 0.953 192 D HN 0.188 nan 8.370 nan 0.000 0.478 193 V N -2.909 117.018 119.914 0.022 0.000 3.620 193 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 193 V C 1.375 177.578 176.094 0.182 0.000 1.288 193 V CA 0.552 62.900 62.300 0.079 0.000 1.178 193 V CB -0.165 31.699 31.823 0.068 0.000 0.986 193 V HN 0.216 nan 8.190 nan 0.000 0.431 194 G N -0.701 108.187 108.800 0.146 0.000 2.175 194 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.244 194 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.244 194 G C 0.612 175.609 174.900 0.162 0.000 0.982 194 G CA -0.037 45.148 45.100 0.142 0.000 0.641 194 G HN 1.425 nan 8.290 nan 0.000 0.527 195 G N -0.833 108.095 108.800 0.213 0.000 2.569 195 G HA2 0.571 4.531 3.960 -0.000 0.000 0.249 195 G HA3 0.571 4.531 3.960 -0.000 0.000 0.249 195 G C -0.000 174.952 174.900 0.087 0.000 1.216 195 G CA 0.280 45.477 45.100 0.161 0.000 0.845 195 G HN 1.033 nan 8.290 nan 0.000 0.568 196 V N 1.733 121.665 119.914 0.031 0.000 2.328 196 V HA 0.280 4.399 4.120 -0.000 0.000 0.278 196 V C 0.201 176.270 176.094 -0.041 0.000 1.021 196 V CA -0.680 61.621 62.300 0.002 0.000 0.838 196 V CB 1.098 32.920 31.823 -0.000 0.000 0.999 196 V HN 0.478 nan 8.190 nan 0.000 0.447 197 V N 4.474 124.357 119.914 -0.050 0.000 2.539 197 V HA 0.554 4.673 4.120 -0.000 0.000 0.292 197 V C 0.016 176.013 176.094 -0.163 0.000 1.045 197 V CA -0.297 61.949 62.300 -0.090 0.000 0.945 197 V CB 1.712 33.514 31.823 -0.036 0.000 0.993 197 V HN 0.985 nan 8.190 nan 0.000 0.464 198 E N 1.919 122.026 120.200 -0.155 0.000 2.343 198 E HA 0.466 4.815 4.350 -0.000 0.000 0.278 198 E C -2.036 174.543 176.600 -0.036 0.000 0.910 198 E CA -0.660 55.639 56.400 -0.168 0.000 0.757 198 E CB 2.011 31.683 29.700 -0.045 0.000 1.218 198 E HN 0.549 nan 8.360 nan 0.000 0.435 199 Y N 1.963 122.281 120.300 0.029 0.000 2.361 199 Y HA 0.562 5.112 4.550 -0.000 0.000 0.332 199 Y C 0.341 176.280 175.900 0.064 0.000 1.101 199 Y CA -0.831 57.290 58.100 0.036 0.000 1.137 199 Y CB 1.379 39.856 38.460 0.028 0.000 1.207 199 Y HN 0.435 nan 8.280 nan 0.000 0.463 200 M N 1.602 121.357 119.600 0.259 0.000 2.484 200 M HA 0.335 4.814 4.480 -0.000 0.000 0.289 200 M C -0.493 175.908 176.300 0.168 0.000 1.206 200 M CA -0.831 54.597 55.300 0.212 0.000 0.892 200 M CB 2.090 34.850 32.600 0.268 0.000 1.712 200 M HN 0.761 nan 8.290 nan 0.000 0.462 201 S N 2.908 118.699 115.700 0.152 0.000 2.558 201 S HA 0.198 4.668 4.470 -0.000 0.000 0.288 201 S C -2.177 172.525 174.600 0.170 0.000 1.318 201 S CA -0.687 57.596 58.200 0.137 0.000 1.056 201 S CB 0.383 63.667 63.200 0.141 0.000 0.853 201 S HN 0.528 nan 8.310 nan 0.000 0.505 202 P HA -0.142 nan 4.420 nan 0.000 0.217 202 P C 0.991 178.436 177.300 0.240 0.000 1.151 202 P CA 1.534 64.704 63.100 0.117 0.000 0.849 202 P CB 0.023 31.711 31.700 -0.020 0.000 0.787 203 E N -1.431 118.917 120.200 0.247 0.000 2.112 203 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 203 E C 1.786 178.532 176.600 0.243 0.000 0.979 203 E CA 0.536 57.078 56.400 0.238 0.000 0.814 203 E CB -0.932 28.880 29.700 0.187 0.000 0.762 203 E HN 0.108 nan 8.360 nan 0.000 0.460 204 L N 0.494 121.856 121.223 0.230 0.000 2.072 204 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 204 L C 2.241 179.283 176.870 0.286 0.000 1.079 204 L CA 1.800 56.772 54.840 0.221 0.000 0.752 204 L CB -0.644 41.518 42.059 0.171 0.000 0.906 204 L HN 0.285 nan 8.230 nan 0.000 0.436 205 H N -0.265 118.954 119.070 0.248 0.000 2.290 205 H HA -0.191 4.364 4.556 -0.000 0.000 0.298 205 H C 1.482 177.036 175.328 0.377 0.000 1.087 205 H CA 2.263 58.525 56.048 0.357 0.000 1.291 205 H CB -0.046 29.898 29.762 0.303 0.000 1.369 205 H HN 0.350 nan 8.280 nan 0.000 0.492 206 D N -0.415 120.245 120.400 0.433 0.000 2.178 206 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 206 D C 2.036 178.459 176.300 0.205 0.000 0.980 206 D CA 0.911 55.111 54.000 0.333 0.000 0.842 206 D CB -0.615 40.386 40.800 0.335 0.000 0.948 206 D HN 0.475 nan 8.370 nan 0.000 0.472 207 Y N 1.007 121.362 120.300 0.091 0.000 2.153 207 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 207 Y C 2.185 178.045 175.900 -0.066 0.000 1.127 207 Y CA 1.142 59.261 58.100 0.033 0.000 1.131 207 Y CB -0.360 38.123 38.460 0.038 0.000 0.995 207 Y HN -0.204 nan 8.280 nan 0.000 0.505 208 V N -0.064 119.804 119.914 -0.077 0.000 2.287 208 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 208 V C 1.996 177.702 176.094 -0.647 0.000 1.053 208 V CA 2.253 64.321 62.300 -0.387 0.000 1.027 208 V CB -0.852 30.702 31.823 -0.449 0.000 0.646 208 V HN 0.378 nan 8.190 nan 0.000 0.447 209 F N 0.776 120.516 119.950 -0.349 0.000 2.615 209 F HA 0.193 4.720 4.527 -0.000 0.000 0.297 209 F C 2.236 177.617 175.800 -0.699 0.000 1.124 209 F CA 0.787 58.505 58.000 -0.471 0.000 1.451 209 F CB -0.953 37.743 39.000 -0.506 0.000 1.103 209 F HN 0.164 nan 8.300 nan 0.000 0.569 210 G N 0.076 108.664 108.800 -0.352 0.000 2.418 210 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 210 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 210 G C 1.714 176.537 174.900 -0.129 0.000 1.158 210 G CA 1.307 46.314 45.100 -0.155 0.000 0.771 210 G HN 0.236 nan 8.290 nan 0.000 0.545 211 V N 0.925 120.676 119.914 -0.272 0.000 2.379 211 V HA -0.092 4.027 4.120 -0.000 0.000 0.243 211 V C 3.023 179.037 176.094 -0.133 0.000 1.035 211 V CA 1.534 63.706 62.300 -0.213 0.000 1.035 211 V CB -0.080 31.543 31.823 -0.333 0.000 0.673 211 V HN 0.373 nan 8.190 nan 0.000 0.457 212 V N -2.443 117.353 119.914 -0.196 0.000 3.306 212 V HA 0.056 4.176 4.120 -0.000 0.000 0.264 212 V C 1.774 177.892 176.094 0.040 0.000 1.149 212 V CA 1.999 64.230 62.300 -0.115 0.000 1.143 212 V CB 0.410 32.099 31.823 -0.223 0.000 0.767 212 V HN 0.471 nan 8.190 nan 0.000 0.476 213 S N -0.672 115.099 115.700 0.118 0.000 3.448 213 S HA 0.119 4.589 4.470 -0.000 0.000 0.254 213 S C 1.692 176.656 174.600 0.607 0.000 1.102 213 S CA 0.570 58.993 58.200 0.373 0.000 0.797 213 S CB -0.376 63.120 63.200 0.494 0.000 0.891 213 S HN 0.702 nan 8.310 nan 0.000 0.474 214 H N 1.079 120.433 119.070 0.473 0.000 2.389 214 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 214 H C 2.186 177.809 175.328 0.493 0.000 1.081 214 H CA 1.382 57.811 56.048 0.635 0.000 1.345 214 H CB -0.027 30.099 29.762 0.606 0.000 1.393 214 H HN 0.312 nan 8.280 nan 0.000 0.520 215 L N 1.866 123.295 121.223 0.345 0.000 2.027 215 L HA -0.012 4.328 4.340 -0.000 0.000 0.206 215 L C -1.010 175.871 176.870 0.018 0.000 1.074 215 L CA 1.537 56.450 54.840 0.122 0.000 0.745 215 L CB -0.908 41.169 42.059 0.030 0.000 0.898 215 L HN 0.027 nan 8.230 nan 0.000 0.433 216 P HA -0.130 nan 4.420 nan 0.000 0.218 216 P C 0.959 178.143 177.300 -0.193 0.000 1.148 216 P CA 1.677 64.724 63.100 -0.089 0.000 0.822 216 P CB -0.098 31.548 31.700 -0.089 0.000 0.784 217 H N -0.989 117.989 119.070 -0.154 0.000 2.363 217 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 217 H C 2.014 177.233 175.328 -0.180 0.000 1.074 217 H CA 1.574 57.356 56.048 -0.444 0.000 1.354 217 H CB -0.694 28.500 29.762 -0.946 0.000 1.397 217 H HN 0.008 nan 8.280 nan 0.000 0.516 218 A N 0.520 123.506 122.820 0.277 0.000 1.877 218 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 218 A C 2.536 180.127 177.584 0.012 0.000 1.186 218 A CA 2.084 54.233 52.037 0.186 0.000 0.620 218 A CB -1.117 17.817 19.000 -0.110 0.000 0.822 218 A HN 0.368 nan 8.150 nan 0.000 0.443 219 V N -2.446 117.377 119.914 -0.151 0.000 2.515 219 V HA 0.002 4.122 4.120 -0.000 0.000 0.250 219 V C 2.438 178.464 176.094 -0.112 0.000 1.058 219 V CA 1.824 63.990 62.300 -0.223 0.000 1.064 219 V CB -1.309 30.221 31.823 -0.489 0.000 0.675 219 V HN 0.532 nan 8.190 nan 0.000 0.461 220 A N 0.347 123.099 122.820 -0.112 0.000 1.873 220 A HA -0.032 4.287 4.320 -0.000 0.000 0.215 220 A C 1.929 179.464 177.584 -0.082 0.000 1.186 220 A CA 1.945 53.926 52.037 -0.094 0.000 0.616 220 A CB -0.920 17.943 19.000 -0.229 0.000 0.823 220 A HN 0.560 nan 8.150 nan 0.000 0.442 221 F N 0.287 120.247 119.950 0.017 0.000 2.171 221 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 221 F C 2.755 178.590 175.800 0.058 0.000 1.090 221 F CA 0.945 58.977 58.000 0.054 0.000 1.293 221 F CB -0.670 38.376 39.000 0.077 0.000 1.013 221 F HN 0.255 nan 8.300 nan 0.000 0.486 222 A N -0.325 122.612 122.820 0.196 0.000 1.968 222 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 222 A C 2.270 179.912 177.584 0.096 0.000 1.169 222 A CA 0.796 52.903 52.037 0.116 0.000 0.638 222 A CB -0.849 18.175 19.000 0.039 0.000 0.812 222 A HN 0.393 nan 8.150 nan 0.000 0.446 223 L N -0.253 121.006 121.223 0.060 0.000 2.017 223 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 223 L C 2.512 179.496 176.870 0.190 0.000 1.073 223 L CA 1.481 56.353 54.840 0.054 0.000 0.745 223 L CB -0.333 41.692 42.059 -0.057 0.000 0.894 223 L HN 0.279 nan 8.230 nan 0.000 0.432 224 V N 0.042 120.142 119.914 0.309 0.000 2.287 224 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 224 V C 2.189 178.490 176.094 0.345 0.000 1.053 224 V CA 2.236 64.801 62.300 0.441 0.000 1.027 224 V CB -0.583 31.500 31.823 0.435 0.000 0.646 224 V HN 0.533 nan 8.190 nan 0.000 0.447 225 D N -0.295 120.273 120.400 0.280 0.000 2.158 225 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 225 D C 2.137 178.625 176.300 0.314 0.000 0.995 225 D CA 1.947 56.121 54.000 0.291 0.000 0.846 225 D CB -0.090 40.861 40.800 0.252 0.000 0.941 225 D HN 0.436 nan 8.370 nan 0.000 0.456 226 T N -0.235 114.422 114.554 0.172 0.000 2.708 226 T HA -0.108 4.241 4.350 -0.000 0.000 0.266 226 T C 1.784 176.498 174.700 0.024 0.000 1.037 226 T CA 0.766 62.920 62.100 0.090 0.000 1.146 226 T CB -0.251 68.617 68.868 0.000 0.000 0.865 226 T HN 0.074 nan 8.240 nan 0.000 0.435 227 L N 0.440 121.602 121.223 -0.102 0.000 2.141 227 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 227 L C 2.217 178.974 176.870 -0.188 0.000 1.094 227 L CA 1.142 55.769 54.840 -0.356 0.000 0.763 227 L CB -0.638 40.853 42.059 -0.945 0.000 0.908 227 L HN 0.298 nan 8.230 nan 0.000 0.437 228 I N -1.374 119.258 120.570 0.103 0.000 2.179 228 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 228 I C 2.175 178.267 176.117 -0.042 0.000 1.088 228 I CA 1.330 62.711 61.300 0.135 0.000 1.357 228 I CB -0.316 37.723 38.000 0.065 0.000 1.051 228 I HN 0.322 nan 8.210 nan 0.000 0.409 229 H N -0.574 118.519 119.070 0.039 0.000 2.529 229 H HA 0.066 4.622 4.556 -0.000 0.000 0.277 229 H C 1.892 177.214 175.328 -0.010 0.000 0.999 229 H CA 0.877 56.936 56.048 0.017 0.000 1.256 229 H CB 0.081 29.851 29.762 0.014 0.000 1.402 229 H HN 0.271 nan 8.280 nan 0.000 0.566 230 M N -0.472 119.162 119.600 0.056 0.000 2.441 230 M HA 0.100 4.579 4.480 -0.000 0.000 0.244 230 M C 0.400 176.677 176.300 -0.038 0.000 1.122 230 M CA 0.021 55.317 55.300 -0.006 0.000 1.041 230 M CB 0.669 33.241 32.600 -0.046 0.000 1.438 230 M HN -0.030 nan 8.290 nan 0.000 0.484 231 S N 1.412 117.088 115.700 -0.040 0.000 2.579 231 S HA 0.168 4.638 4.470 -0.000 0.000 0.275 231 S C 0.565 175.165 174.600 -0.001 0.000 1.345 231 S CA -0.199 57.986 58.200 -0.025 0.000 1.031 231 S CB 0.683 63.890 63.200 0.011 0.000 0.892 231 S HN 0.467 nan 8.310 nan 0.000 0.529 232 T N -0.470 114.086 114.554 0.005 0.000 2.949 232 T HA 0.486 4.836 4.350 -0.000 0.000 0.287 232 T C -2.315 172.395 174.700 0.018 0.000 1.034 232 T CA -2.052 60.054 62.100 0.009 0.000 1.018 232 T CB 0.987 69.857 68.868 0.004 0.000 1.135 232 T HN 0.173 nan 8.240 nan 0.000 0.532 233 P HA -0.019 nan 4.420 nan 0.000 0.218 233 P C 0.895 178.208 177.300 0.022 0.000 1.148 233 P CA 1.048 64.159 63.100 0.018 0.000 0.822 233 P CB 0.087 31.795 31.700 0.013 0.000 0.784 234 E N -1.239 118.974 120.200 0.021 0.000 2.318 234 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 234 E C 0.592 177.214 176.600 0.038 0.000 0.998 234 E CA 0.232 56.647 56.400 0.025 0.000 0.859 234 E CB -0.156 29.556 29.700 0.019 0.000 0.812 234 E HN 0.095 nan 8.360 nan 0.000 0.492 235 V N 1.210 121.146 119.914 0.037 0.000 2.304 235 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 235 V C -1.191 174.942 176.094 0.065 0.000 1.018 235 V CA -0.924 61.411 62.300 0.057 0.000 0.814 235 V CB 1.174 33.021 31.823 0.040 0.000 1.021 235 V HN -0.114 nan 8.190 nan 0.000 0.440 236 D N 4.994 125.450 120.400 0.094 0.000 2.339 236 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 236 D C 1.022 177.380 176.300 0.098 0.000 1.183 236 D CA -0.070 53.988 54.000 0.097 0.000 0.859 236 D CB 1.391 42.247 40.800 0.094 0.000 1.067 236 D HN 0.626 nan 8.370 nan 0.000 0.484 237 L N 3.098 124.305 121.223 -0.026 0.000 2.376 237 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 237 L C 1.463 178.189 176.870 -0.240 0.000 1.133 237 L CA 0.345 55.107 54.840 -0.130 0.000 0.816 237 L CB -0.216 41.621 42.059 -0.370 0.000 0.933 237 L HN 0.401 nan 8.230 nan 0.000 0.449 238 F N 0.205 120.126 119.950 -0.048 0.000 2.558 238 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 238 F C 2.155 177.910 175.800 -0.076 0.000 1.119 238 F CA 0.651 58.619 58.000 -0.054 0.000 1.451 238 F CB -0.357 38.632 39.000 -0.018 0.000 1.091 238 F HN -0.084 nan 8.300 nan 0.000 0.563 239 K N -0.543 119.821 120.400 -0.060 0.000 2.519 239 K HA -0.112 4.207 4.320 -0.000 0.000 0.196 239 K C -0.432 175.808 176.600 -0.599 0.000 1.041 239 K CA 0.916 56.969 56.287 -0.389 0.000 0.954 239 K CB -0.222 31.878 32.500 -0.667 0.000 0.774 239 K HN 0.324 nan 8.250 nan 0.000 0.480 240 Y N 0.199 120.508 120.300 0.016 0.000 2.495 240 Y HA 0.177 4.727 4.550 -0.000 0.000 0.362 240 Y C -1.751 174.173 175.900 0.040 0.000 0.956 240 Y CA -1.646 56.458 58.100 0.007 0.000 1.127 240 Y CB 0.821 39.258 38.460 -0.037 0.000 1.173 240 Y HN 0.020 nan 8.280 nan 0.000 0.639 241 P HA 0.074 nan 4.420 nan 0.000 0.249 241 P C 1.327 178.758 177.300 0.219 0.000 1.229 241 P CA 0.586 63.852 63.100 0.276 0.000 0.788 241 P CB 0.496 32.365 31.700 0.282 0.000 1.072 242 G N 0.292 109.190 108.800 0.164 0.000 3.026 242 G HA2 0.131 4.091 3.960 -0.000 0.000 0.208 242 G HA3 0.131 4.091 3.960 -0.000 0.000 0.208 242 G C 1.117 176.085 174.900 0.112 0.000 1.169 242 G CA 0.283 45.456 45.100 0.121 0.000 0.788 242 G HN 0.397 nan 8.290 nan 0.000 0.533 243 G N -1.243 107.636 108.800 0.132 0.000 3.575 243 G HA2 0.442 4.402 3.960 -0.000 0.000 0.273 243 G HA3 0.442 4.402 3.960 -0.000 0.000 0.273 243 G C 0.854 175.830 174.900 0.126 0.000 1.053 243 G CA 0.308 45.471 45.100 0.104 0.000 0.803 243 G HN 1.028 nan 8.290 nan 0.000 0.528 244 G N -0.498 108.403 108.800 0.169 0.000 2.485 244 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.181 244 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.181 244 G C 0.806 175.905 174.900 0.331 0.000 0.999 244 G CA 0.298 45.520 45.100 0.203 0.000 0.721 244 G HN 0.283 nan 8.290 nan 0.000 0.486 245 F N 1.904 121.955 119.950 0.167 0.000 2.512 245 F HA 0.301 4.827 4.527 -0.000 0.000 0.296 245 F C 2.345 178.289 175.800 0.241 0.000 1.110 245 F CA 1.646 59.781 58.000 0.225 0.000 1.446 245 F CB 0.142 39.202 39.000 0.100 0.000 1.092 245 F HN 0.072 nan 8.300 nan 0.000 0.554 246 K N 1.283 121.752 120.400 0.115 0.000 2.020 246 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 246 K C 1.532 178.040 176.600 -0.152 0.000 1.050 246 K CA 2.300 58.582 56.287 -0.007 0.000 0.929 246 K CB -1.042 31.479 32.500 0.035 0.000 0.714 246 K HN 0.221 nan 8.250 nan 0.000 0.443 247 D N -0.482 119.808 120.400 -0.184 0.000 2.182 247 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 247 D C 1.839 177.857 176.300 -0.470 0.000 0.986 247 D CA 0.927 54.730 54.000 -0.329 0.000 0.847 247 D CB -0.289 40.254 40.800 -0.429 0.000 0.942 247 D HN 0.255 nan 8.370 nan 0.000 0.467 248 F N 0.790 120.490 119.950 -0.417 0.000 2.259 248 F HA -0.102 4.425 4.527 -0.001 0.000 0.298 248 F C 2.542 177.996 175.800 -0.576 0.000 1.088 248 F CA 1.187 58.866 58.000 -0.536 0.000 1.358 248 F CB -0.731 37.865 39.000 -0.672 0.000 1.040 248 F HN -0.034 nan 8.300 nan 0.000 0.505 249 T N -1.829 112.457 114.554 -0.447 0.000 3.077 249 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 249 T C 1.936 176.534 174.700 -0.170 0.000 1.146 249 T CA 0.718 62.666 62.100 -0.252 0.000 1.091 249 T CB -0.545 68.260 68.868 -0.106 0.000 0.892 249 T HN 0.258 nan 8.240 nan 0.000 0.533 250 R N 0.071 120.442 120.500 -0.215 0.000 2.241 250 R HA 0.194 4.534 4.340 -0.000 0.000 0.224 250 R C 2.113 178.302 176.300 -0.185 0.000 1.101 250 R CA 0.698 56.686 56.100 -0.187 0.000 0.995 250 R CB -0.423 29.749 30.300 -0.214 0.000 0.870 250 R HN 0.494 nan 8.270 nan 0.000 0.463 251 I N 0.326 120.757 120.570 -0.231 0.000 3.176 251 I HA -0.149 4.021 4.170 -0.000 0.000 0.275 251 I C 1.907 177.961 176.117 -0.105 0.000 1.298 251 I CA 0.350 61.488 61.300 -0.270 0.000 1.445 251 I CB -0.020 37.694 38.000 -0.476 0.000 1.075 251 I HN 0.184 nan 8.210 nan 0.000 0.482 252 A N 0.517 123.300 122.820 -0.062 0.000 1.948 252 A HA -0.220 4.099 4.320 -0.000 0.000 0.220 252 A C 2.147 179.731 177.584 0.000 0.000 1.177 252 A CA 1.461 53.493 52.037 -0.007 0.000 0.636 252 A CB -0.292 18.695 19.000 -0.022 0.000 0.815 252 A HN 0.283 nan 8.150 nan 0.000 0.449 253 K N 0.503 120.882 120.400 -0.035 0.000 2.444 253 K HA 0.170 4.490 4.320 -0.000 0.000 0.193 253 K C 0.072 176.682 176.600 0.017 0.000 1.024 253 K CA 0.032 56.296 56.287 -0.039 0.000 1.077 253 K CB 0.048 32.487 32.500 -0.101 0.000 0.833 253 K HN 0.327 nan 8.250 nan 0.000 0.517 254 S N 1.476 117.225 115.700 0.081 0.000 2.565 254 S HA 0.030 4.499 4.470 -0.000 0.000 0.274 254 S C -0.353 174.421 174.600 0.290 0.000 1.309 254 S CA -0.448 57.878 58.200 0.209 0.000 1.043 254 S CB 0.990 64.288 63.200 0.163 0.000 0.939 254 S HN 0.164 nan 8.310 nan 0.000 0.504 255 D N 2.868 123.466 120.400 0.329 0.000 2.325 255 D HA 0.283 4.922 4.640 -0.000 0.000 0.251 255 D C -1.718 174.753 176.300 0.284 0.000 1.196 255 D CA -1.804 52.332 54.000 0.227 0.000 0.866 255 D CB 1.128 41.999 40.800 0.118 0.000 1.101 255 D HN 0.123 nan 8.370 nan 0.000 0.476 256 P HA -0.090 nan 4.420 nan 0.000 0.219 256 P C 0.891 178.216 177.300 0.041 0.000 1.146 256 P CA 0.745 63.907 63.100 0.104 0.000 0.808 256 P CB 0.248 31.982 31.700 0.056 0.000 0.779 257 I N -2.041 118.538 120.570 0.014 0.000 2.703 257 I HA -0.059 4.111 4.170 -0.000 0.000 0.259 257 I C 2.362 178.405 176.117 -0.123 0.000 1.151 257 I CA 0.915 62.189 61.300 -0.043 0.000 1.470 257 I CB -0.474 37.506 38.000 -0.033 0.000 1.112 257 I HN -0.103 nan 8.210 nan 0.000 0.437 258 M N -0.681 118.827 119.600 -0.153 0.000 2.117 258 M HA -0.250 4.230 4.480 -0.000 0.000 0.262 258 M C 2.060 177.985 176.300 -0.625 0.000 1.065 258 M CA 2.135 57.210 55.300 -0.375 0.000 1.114 258 M CB -0.176 32.195 32.600 -0.381 0.000 1.361 258 M HN 0.224 nan 8.290 nan 0.000 0.408 259 W N 0.249 121.394 121.300 -0.258 0.000 2.453 259 W HA -0.024 4.636 4.660 -0.000 0.000 0.289 259 W C 2.666 178.890 176.519 -0.491 0.000 1.215 259 W CA 0.649 57.697 57.345 -0.494 0.000 1.297 259 W CB -0.415 28.832 29.460 -0.355 0.000 1.113 259 W HN 0.200 nan 8.180 nan 0.000 0.551 260 R N 1.256 121.710 120.500 -0.076 0.000 2.096 260 R HA -0.192 4.148 4.340 -0.000 0.000 0.240 260 R C 1.262 177.513 176.300 -0.082 0.000 1.139 260 R CA 2.430 58.523 56.100 -0.012 0.000 0.952 260 R CB -0.997 29.294 30.300 -0.015 0.000 0.854 260 R HN 0.103 nan 8.270 nan 0.000 0.436 261 D N 0.222 120.510 120.400 -0.187 0.000 2.097 261 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 261 D C 2.045 178.176 176.300 -0.281 0.000 0.989 261 D CA 1.346 55.212 54.000 -0.223 0.000 0.827 261 D CB -0.204 40.425 40.800 -0.285 0.000 0.966 261 D HN 0.283 nan 8.370 nan 0.000 0.456 262 I N 0.070 120.353 120.570 -0.479 0.000 2.142 262 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 262 I C 1.976 177.952 176.117 -0.234 0.000 1.078 262 I CA 0.768 61.732 61.300 -0.560 0.000 1.343 262 I CB -0.202 37.140 38.000 -1.097 0.000 1.046 262 I HN -0.070 nan 8.210 nan 0.000 0.405 263 F N 0.731 120.639 119.950 -0.070 0.000 2.120 263 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 263 F C 2.297 178.099 175.800 0.004 0.000 1.095 263 F CA 1.389 59.404 58.000 0.025 0.000 1.249 263 F CB -1.199 37.850 39.000 0.082 0.000 0.995 263 F HN -0.003 nan 8.300 nan 0.000 0.480 264 L N -0.964 120.342 121.223 0.138 0.000 2.072 264 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 264 L C 2.343 179.240 176.870 0.045 0.000 1.079 264 L CA 1.106 55.992 54.840 0.076 0.000 0.752 264 L CB -0.576 41.503 42.059 0.033 0.000 0.906 264 L HN -0.024 nan 8.230 nan 0.000 0.436 265 E N 0.185 120.383 120.200 -0.003 0.000 2.208 265 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 265 E C 1.293 177.921 176.600 0.047 0.000 0.988 265 E CA 0.678 57.071 56.400 -0.012 0.000 0.828 265 E CB -0.037 29.611 29.700 -0.086 0.000 0.763 265 E HN 0.178 nan 8.360 nan 0.000 0.478 266 N N 0.046 118.799 118.700 0.088 0.000 2.321 266 N HA 0.019 4.759 4.740 -0.000 0.000 0.242 266 N C 0.890 176.514 175.510 0.189 0.000 1.141 266 N CA 0.031 53.186 53.050 0.175 0.000 0.864 266 N CB 0.043 38.700 38.487 0.284 0.000 1.100 266 N HN 0.067 nan 8.380 nan 0.000 0.510 267 K N 0.266 120.751 120.400 0.142 0.000 2.077 267 K HA -0.263 4.057 4.320 -0.000 0.000 0.213 267 K C 1.334 178.005 176.600 0.118 0.000 1.051 267 K CA 1.677 58.039 56.287 0.125 0.000 0.929 267 K CB 0.099 32.652 32.500 0.088 0.000 0.715 267 K HN 0.021 nan 8.250 nan 0.000 0.451 268 E N 0.670 120.940 120.200 0.117 0.000 2.047 268 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 268 E C 1.818 178.498 176.600 0.133 0.000 0.987 268 E CA 1.443 57.910 56.400 0.112 0.000 0.799 268 E CB -0.124 29.640 29.700 0.107 0.000 0.752 268 E HN 0.373 nan 8.360 nan 0.000 0.449 269 N N -0.307 118.492 118.700 0.165 0.000 2.142 269 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 269 N C 1.894 177.492 175.510 0.146 0.000 1.023 269 N CA 1.126 54.279 53.050 0.172 0.000 0.852 269 N CB -0.175 38.430 38.487 0.196 0.000 0.998 269 N HN 0.044 nan 8.380 nan 0.000 0.424 270 V N 1.988 122.016 119.914 0.190 0.000 2.282 270 V HA -0.252 3.867 4.120 -0.000 0.000 0.249 270 V C 2.482 178.631 176.094 0.092 0.000 1.057 270 V CA 1.366 63.773 62.300 0.178 0.000 1.032 270 V CB -0.374 31.591 31.823 0.237 0.000 0.645 270 V HN 0.258 nan 8.190 nan 0.000 0.447 271 M N -0.504 119.145 119.600 0.083 0.000 2.117 271 M HA -0.143 4.337 4.480 -0.000 0.000 0.262 271 M C 2.147 178.491 176.300 0.073 0.000 1.065 271 M CA 1.648 56.985 55.300 0.061 0.000 1.114 271 M CB -1.185 31.449 32.600 0.057 0.000 1.361 271 M HN 0.334 nan 8.290 nan 0.000 0.408 272 K N -0.090 120.365 120.400 0.092 0.000 2.032 272 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 272 K C 2.078 178.732 176.600 0.090 0.000 1.048 272 K CA 1.635 57.984 56.287 0.104 0.000 0.927 272 K CB -0.302 32.286 32.500 0.147 0.000 0.712 272 K HN 0.310 nan 8.250 nan 0.000 0.441 273 A N 1.596 124.454 122.820 0.063 0.000 1.873 273 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 273 A C 2.148 179.790 177.584 0.096 0.000 1.186 273 A CA 1.231 53.294 52.037 0.043 0.000 0.616 273 A CB -0.594 18.412 19.000 0.009 0.000 0.823 273 A HN 0.177 nan 8.150 nan 0.000 0.442 274 I N -0.231 120.386 120.570 0.078 0.000 2.208 274 I HA -0.295 3.874 4.170 -0.000 0.000 0.245 274 I C 2.481 178.697 176.117 0.166 0.000 1.097 274 I CA 1.724 63.083 61.300 0.098 0.000 1.363 274 I CB -0.513 37.504 38.000 0.030 0.000 1.051 274 I HN 0.449 nan 8.210 nan 0.000 0.413 275 E N 0.700 120.970 120.200 0.117 0.000 2.110 275 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 275 E C 2.310 178.978 176.600 0.112 0.000 0.988 275 E CA 1.242 57.705 56.400 0.105 0.000 0.804 275 E CB -0.338 29.410 29.700 0.079 0.000 0.745 275 E HN 0.624 nan 8.360 nan 0.000 0.458 276 G N 0.715 109.590 108.800 0.125 0.000 2.422 276 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 276 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 276 G C 1.340 176.318 174.900 0.130 0.000 1.140 276 G CA 0.323 45.490 45.100 0.111 0.000 0.775 276 G HN 0.235 nan 8.290 nan 0.000 0.545 277 F N 1.471 121.443 119.950 0.037 0.000 2.084 277 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 277 F C 2.606 178.435 175.800 0.048 0.000 1.111 277 F CA 1.900 59.926 58.000 0.044 0.000 1.224 277 F CB -0.247 38.774 39.000 0.035 0.000 0.991 277 F HN 0.225 nan 8.300 nan 0.000 0.471 278 E N 0.331 120.581 120.200 0.084 0.000 2.169 278 E HA -0.343 4.006 4.350 -0.000 0.000 0.202 278 E C 2.185 178.737 176.600 -0.080 0.000 1.016 278 E CA 1.875 58.261 56.400 -0.023 0.000 0.817 278 E CB -0.274 29.472 29.700 0.076 0.000 0.736 278 E HN 0.432 nan 8.360 nan 0.000 0.462 279 K N 0.188 120.571 120.400 -0.028 0.000 2.057 279 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 279 K C 2.262 178.851 176.600 -0.018 0.000 1.050 279 K CA 1.459 57.739 56.287 -0.011 0.000 0.935 279 K CB 0.064 32.574 32.500 0.017 0.000 0.715 279 K HN -0.055 nan 8.250 nan 0.000 0.439 280 S N 1.002 116.666 115.700 -0.060 0.000 2.387 280 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 280 S C 1.667 176.212 174.600 -0.092 0.000 1.026 280 S CA 0.810 59.005 58.200 -0.008 0.000 0.972 280 S CB -0.174 63.015 63.200 -0.018 0.000 0.814 280 S HN 0.236 nan 8.310 nan 0.000 0.477 281 L N 2.686 123.701 121.223 -0.345 0.000 2.056 281 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 281 L C 1.683 178.444 176.870 -0.182 0.000 1.078 281 L CA 1.564 56.195 54.840 -0.349 0.000 0.749 281 L CB -0.834 40.891 42.059 -0.558 0.000 0.901 281 L HN 0.127 nan 8.230 nan 0.000 0.433 282 N N -0.954 117.674 118.700 -0.121 0.000 2.149 282 N HA -0.253 4.487 4.740 -0.000 0.000 0.188 282 N C 1.866 177.367 175.510 -0.016 0.000 1.019 282 N CA 1.601 54.616 53.050 -0.059 0.000 0.857 282 N CB -0.489 37.980 38.487 -0.031 0.000 0.997 282 N HN 0.630 nan 8.380 nan 0.000 0.426 283 H N 0.286 119.289 119.070 -0.112 0.000 2.293 283 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 283 H C 2.121 177.301 175.328 -0.247 0.000 1.082 283 H CA 1.306 57.282 56.048 -0.120 0.000 1.308 283 H CB -0.070 29.675 29.762 -0.029 0.000 1.375 283 H HN 0.068 nan 8.280 nan 0.000 0.495 284 L N 2.164 123.114 121.223 -0.456 0.000 2.079 284 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 284 L C 2.491 179.124 176.870 -0.395 0.000 1.081 284 L CA 2.266 56.685 54.840 -0.702 0.000 0.752 284 L CB -0.668 41.052 42.059 -0.565 0.000 0.896 284 L HN 0.342 nan 8.230 nan 0.000 0.433 285 K N -0.810 119.446 120.400 -0.240 0.000 2.228 285 K HA -0.170 4.150 4.320 -0.000 0.000 0.202 285 K C 1.910 178.432 176.600 -0.130 0.000 1.051 285 K CA 1.210 57.402 56.287 -0.159 0.000 0.960 285 K CB -0.440 31.992 32.500 -0.113 0.000 0.743 285 K HN 0.533 nan 8.250 nan 0.000 0.458 286 E N 1.731 121.861 120.200 -0.116 0.000 2.106 286 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 286 E C 2.127 178.669 176.600 -0.097 0.000 0.984 286 E CA 0.755 57.112 56.400 -0.071 0.000 0.806 286 E CB -0.067 29.626 29.700 -0.011 0.000 0.750 286 E HN 0.418 nan 8.360 nan 0.000 0.458 287 L N 0.521 121.638 121.223 -0.176 0.000 2.079 287 L HA -0.192 4.147 4.340 -0.000 0.000 0.210 287 L C 2.632 179.417 176.870 -0.142 0.000 1.081 287 L CA 0.939 55.667 54.840 -0.186 0.000 0.752 287 L CB -0.400 41.467 42.059 -0.320 0.000 0.896 287 L HN 0.161 nan 8.230 nan 0.000 0.433 288 I N -1.051 119.428 120.570 -0.151 0.000 2.202 288 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 288 I C 2.459 178.529 176.117 -0.078 0.000 1.091 288 I CA 0.845 62.079 61.300 -0.110 0.000 1.368 288 I CB -0.289 37.644 38.000 -0.111 0.000 1.058 288 I HN -0.020 nan 8.210 nan 0.000 0.410 289 V N 0.827 120.698 119.914 -0.073 0.000 2.255 289 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 289 V C 2.575 178.643 176.094 -0.044 0.000 1.051 289 V CA 2.097 64.365 62.300 -0.053 0.000 1.018 289 V CB -0.793 31.002 31.823 -0.046 0.000 0.641 289 V HN 0.377 nan 8.190 nan 0.000 0.445 290 R N -0.110 120.363 120.500 -0.045 0.000 2.241 290 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 290 R C 0.903 177.182 176.300 -0.035 0.000 1.101 290 R CA 0.966 57.045 56.100 -0.034 0.000 0.995 290 R CB -0.185 30.097 30.300 -0.030 0.000 0.870 290 R HN 0.623 nan 8.270 nan 0.000 0.463 291 E N -1.916 118.257 120.200 -0.044 0.000 2.287 291 E HA -0.268 4.081 4.350 -0.000 0.000 0.229 291 E C 0.196 176.774 176.600 -0.038 0.000 1.194 291 E CA 0.011 56.386 56.400 -0.042 0.000 0.704 291 E CB -1.076 28.605 29.700 -0.032 0.000 1.216 291 E HN 0.562 nan 8.360 nan 0.000 0.381 292 A N 0.704 123.496 122.820 -0.046 0.000 3.154 292 A HA -0.005 4.315 4.320 -0.000 0.000 0.157 292 A C 1.264 178.830 177.584 -0.030 0.000 0.966 292 A CA 1.835 53.850 52.037 -0.037 0.000 1.076 292 A CB -0.025 18.947 19.000 -0.046 0.000 0.868 292 A HN 0.613 nan 8.150 nan 0.000 0.549 293 E N -4.078 116.105 120.200 -0.029 0.000 1.826 293 E HA -0.127 4.223 4.350 -0.000 0.000 0.258 293 E C 1.488 178.083 176.600 -0.009 0.000 1.060 293 E CA 0.544 56.933 56.400 -0.019 0.000 1.789 293 E CB -0.723 28.969 29.700 -0.014 0.000 3.666 293 E HN 0.653 nan 8.360 nan 0.000 0.976 294 E N 1.856 122.055 120.200 -0.002 0.000 2.299 294 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 294 E C 1.284 177.894 176.600 0.018 0.000 0.998 294 E CA 0.785 57.190 56.400 0.008 0.000 0.851 294 E CB 0.141 29.847 29.700 0.010 0.000 0.795 294 E HN 0.352 nan 8.360 nan 0.000 0.492 295 E N 1.044 121.251 120.200 0.012 0.000 2.016 295 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 295 E C 2.181 178.793 176.600 0.020 0.000 0.985 295 E CA 0.664 57.078 56.400 0.024 0.000 0.802 295 E CB -0.207 29.500 29.700 0.011 0.000 0.762 295 E HN 0.079 nan 8.360 nan 0.000 0.448 296 L N 1.315 122.518 121.223 -0.034 0.000 2.021 296 L HA -0.195 4.144 4.340 -0.000 0.000 0.215 296 L C 2.360 179.247 176.870 0.029 0.000 1.074 296 L CA 1.470 56.278 54.840 -0.054 0.000 0.760 296 L CB -0.598 41.410 42.059 -0.086 0.000 0.889 296 L HN -0.038 nan 8.230 nan 0.000 0.433 297 V N -0.690 119.238 119.914 0.024 0.000 2.343 297 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 297 V C 2.674 178.800 176.094 0.053 0.000 1.051 297 V CA 1.783 64.103 62.300 0.034 0.000 1.036 297 V CB -0.394 31.440 31.823 0.018 0.000 0.654 297 V HN 0.492 nan 8.190 nan 0.000 0.451 298 E N -0.600 119.635 120.200 0.059 0.000 2.058 298 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 298 E C 1.978 178.628 176.600 0.083 0.000 0.997 298 E CA 1.811 58.248 56.400 0.061 0.000 0.801 298 E CB -0.580 29.158 29.700 0.063 0.000 0.746 298 E HN 0.714 nan 8.360 nan 0.000 0.450 299 Y N 0.666 120.952 120.300 -0.024 0.000 2.097 299 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 299 Y C 2.092 177.977 175.900 -0.025 0.000 1.152 299 Y CA 2.026 60.107 58.100 -0.032 0.000 1.136 299 Y CB -0.289 38.106 38.460 -0.108 0.000 0.975 299 Y HN 0.022 nan 8.280 nan 0.000 0.498 300 L N 0.117 121.478 121.223 0.230 0.000 2.131 300 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 300 L C 2.452 179.336 176.870 0.024 0.000 1.092 300 L CA 1.759 56.671 54.840 0.120 0.000 0.759 300 L CB -0.543 41.583 42.059 0.111 0.000 0.903 300 L HN 0.152 nan 8.230 nan 0.000 0.435 301 K N 0.008 120.418 120.400 0.018 0.000 2.062 301 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 301 K C 2.147 178.729 176.600 -0.029 0.000 1.051 301 K CA 0.926 57.212 56.287 -0.001 0.000 0.941 301 K CB 0.112 32.617 32.500 0.008 0.000 0.719 301 K HN 0.118 nan 8.250 nan 0.000 0.440 302 E N 0.139 120.304 120.200 -0.060 0.000 2.051 302 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 302 E C 2.058 178.599 176.600 -0.098 0.000 0.991 302 E CA 1.118 57.468 56.400 -0.083 0.000 0.799 302 E CB -0.295 29.329 29.700 -0.128 0.000 0.748 302 E HN 0.107 nan 8.360 nan 0.000 0.449 303 V N 1.818 121.646 119.914 -0.143 0.000 2.287 303 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 303 V C 2.608 178.670 176.094 -0.054 0.000 1.053 303 V CA 2.100 64.328 62.300 -0.120 0.000 1.027 303 V CB -0.428 31.305 31.823 -0.150 0.000 0.646 303 V HN 0.262 nan 8.190 nan 0.000 0.447 304 K N -0.114 120.266 120.400 -0.035 0.000 2.032 304 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 304 K C 2.096 178.684 176.600 -0.020 0.000 1.048 304 K CA 2.013 58.290 56.287 -0.017 0.000 0.927 304 K CB -0.290 32.206 32.500 -0.006 0.000 0.712 304 K HN 0.426 nan 8.250 nan 0.000 0.441 305 I N 1.116 121.672 120.570 -0.025 0.000 2.142 305 I HA -0.293 3.877 4.170 -0.000 0.000 0.240 305 I C 2.388 178.491 176.117 -0.024 0.000 1.078 305 I CA 1.159 62.446 61.300 -0.021 0.000 1.343 305 I CB -0.186 37.800 38.000 -0.022 0.000 1.046 305 I HN 0.133 nan 8.210 nan 0.000 0.405 306 K N 0.401 120.781 120.400 -0.032 0.000 2.057 306 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 306 K C 2.186 178.772 176.600 -0.025 0.000 1.049 306 K CA 1.262 57.531 56.287 -0.030 0.000 0.931 306 K CB -0.450 32.027 32.500 -0.038 0.000 0.714 306 K HN 0.108 nan 8.250 nan 0.000 0.440 307 R N 1.022 121.508 120.500 -0.024 0.000 2.115 307 R HA 0.109 4.448 4.340 -0.000 0.000 0.226 307 R C 2.143 178.432 176.300 -0.018 0.000 1.100 307 R CA 1.171 57.260 56.100 -0.020 0.000 0.980 307 R CB -0.342 29.949 30.300 -0.016 0.000 0.875 307 R HN 0.133 nan 8.270 nan 0.000 0.445 308 M N 0.203 119.794 119.600 -0.016 0.000 2.175 308 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 308 M C 1.670 177.962 176.300 -0.013 0.000 1.063 308 M CA 1.744 57.036 55.300 -0.013 0.000 1.119 308 M CB -0.186 32.408 32.600 -0.011 0.000 1.377 308 M HN 0.185 nan 8.290 nan 0.000 0.415 309 E N 0.647 120.839 120.200 -0.014 0.000 2.219 309 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 309 E C 1.775 178.368 176.600 -0.012 0.000 0.998 309 E CA 1.460 57.853 56.400 -0.012 0.000 0.818 309 E CB -0.452 29.240 29.700 -0.013 0.000 0.741 309 E HN 0.711 nan 8.360 nan 0.000 0.477 310 I N -0.560 120.002 120.570 -0.014 0.000 3.728 310 I HA 0.061 4.231 4.170 -0.000 0.000 0.307 310 I C 0.655 176.766 176.117 -0.011 0.000 1.276 310 I CA -0.116 61.177 61.300 -0.013 0.000 1.285 310 I CB -0.058 37.933 38.000 -0.015 0.000 1.038 310 I HN -0.122 nan 8.210 nan 0.000 0.445 311 D N 0.000 120.393 120.400 -0.012 0.000 6.856 311 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 311 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 311 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 311 D HN 0.000 nan 8.370 nan 0.000 0.683