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 1brr_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQITGRPEWI WLALGTALMG LGTLYFLVKG MGVSDPDAKK FYAITTLVPA DATA SEQUENCE IAFTMYLSML LGYGLTMVPF GGEQNPIYWA RYADWLFTTP LLLLDLALLV DATA SEQUENCE DADQGTILAL VGADGIMIGT GLVGALTKVY SYRFVWWAIS TAAMLYILYV DATA SEQUENCE LFFGFTSKAE SMRPEVASTF KVLRNVTVVL WSAYPVVWLI GSEGAGIVPL DATA SEQUENCE NIETLLFMVL DVSAKVGFGL ILLRSRAIFG E 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.053 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 3 Q N -1.108 118.641 119.800 -0.085 0.000 0.443 3 Q HA -0.043 4.291 4.340 -0.010 0.000 0.197 3 Q C -0.648 175.314 176.000 -0.063 0.000 1.103 3 Q CA 0.814 56.569 55.803 -0.079 0.000 0.211 3 Q CB -1.197 27.507 28.738 -0.057 0.000 5.617 3 Q HN 1.183 nan 8.270 nan 0.000 0.287 4 I N 1.050 121.582 120.570 -0.063 0.000 3.017 4 I HA -0.022 4.142 4.170 -0.010 0.000 0.310 4 I C 1.169 177.271 176.117 -0.025 0.000 1.220 4 I CA 1.522 62.791 61.300 -0.052 0.000 1.450 4 I CB 0.039 38.010 38.000 -0.047 0.000 1.317 4 I HN 0.594 nan 8.210 nan 0.000 0.570 5 T N 2.133 116.673 114.554 -0.024 0.000 2.626 5 T HA 0.711 5.055 4.350 -0.010 0.000 0.279 5 T C 0.270 174.980 174.700 0.016 0.000 0.983 5 T CA 0.049 62.160 62.100 0.018 0.000 1.059 5 T CB 1.687 70.591 68.868 0.060 0.000 1.396 5 T HN 0.942 nan 8.240 nan 0.000 0.519 6 G N 0.668 109.515 108.800 0.079 0.000 2.173 6 G HA2 -0.037 3.917 3.960 -0.010 0.000 0.142 6 G HA3 -0.037 3.917 3.960 -0.010 0.000 0.142 6 G C 0.424 175.395 174.900 0.118 0.000 1.019 6 G CA 0.628 45.783 45.100 0.091 0.000 0.699 6 G HN 0.694 nan 8.290 nan 0.000 0.495 7 R N -0.706 119.873 120.500 0.132 0.000 2.773 7 R HA 0.272 4.606 4.340 -0.010 0.000 0.196 7 R C -1.190 175.240 176.300 0.217 0.000 0.938 7 R CA 1.191 57.374 56.100 0.139 0.000 1.265 7 R CB -0.578 29.748 30.300 0.043 0.000 1.668 7 R HN 0.295 nan 8.270 nan 0.000 0.583 8 P HA -0.099 nan 4.420 nan 0.000 0.213 8 P C 0.394 177.715 177.300 0.035 0.000 1.170 8 P CA 1.223 64.403 63.100 0.133 0.000 0.893 8 P CB -0.020 31.734 31.700 0.090 0.000 0.784 9 E N 0.736 120.955 120.200 0.032 0.000 2.461 9 E HA -0.146 4.198 4.350 -0.010 0.000 0.196 9 E C 1.463 177.965 176.600 -0.164 0.000 1.129 9 E CA 0.266 56.615 56.400 -0.084 0.000 0.902 9 E CB -1.389 28.407 29.700 0.161 0.000 0.963 9 E HN 0.560 nan 8.360 nan 0.000 0.503 10 W N 0.829 122.043 121.300 -0.143 0.000 2.342 10 W HA -0.174 4.479 4.660 -0.011 0.000 0.297 10 W C 1.655 178.094 176.519 -0.134 0.000 1.213 10 W CA 0.639 57.927 57.345 -0.095 0.000 1.251 10 W CB -1.072 28.338 29.460 -0.083 0.000 1.136 10 W HN 0.143 nan 8.180 nan 0.000 0.526 11 I N 0.503 119.965 120.570 -1.847 0.000 2.202 11 I HA -0.232 3.932 4.170 -0.010 0.000 0.242 11 I C 2.524 178.230 176.117 -0.685 0.000 1.091 11 I CA 2.285 62.529 61.300 -1.760 0.000 1.368 11 I CB -0.607 36.285 38.000 -1.847 0.000 1.058 11 I HN -0.054 nan 8.210 nan 0.000 0.410 12 W N 0.787 121.859 121.300 -0.380 0.000 2.335 12 W HA -0.216 4.437 4.660 -0.011 0.000 0.311 12 W C 2.407 178.863 176.519 -0.104 0.000 1.213 12 W CA 0.333 57.560 57.345 -0.196 0.000 1.274 12 W CB -0.556 28.825 29.460 -0.131 0.000 1.148 12 W HN 0.139 nan 8.180 nan 0.000 0.498 13 L N 0.186 121.491 121.223 0.136 0.000 2.093 13 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 13 L C 2.717 179.670 176.870 0.138 0.000 1.085 13 L CA 1.100 56.056 54.840 0.193 0.000 0.755 13 L CB -1.210 40.897 42.059 0.080 0.000 0.904 13 L HN 0.006 nan 8.230 nan 0.000 0.435 14 A N 0.200 123.020 122.820 -0.001 0.000 1.855 14 A HA -0.201 4.113 4.320 -0.010 0.000 0.215 14 A C 2.204 179.777 177.584 -0.018 0.000 1.191 14 A CA 1.515 53.551 52.037 -0.001 0.000 0.613 14 A CB -0.746 18.202 19.000 -0.087 0.000 0.829 14 A HN 0.285 nan 8.150 nan 0.000 0.442 15 L N 0.331 121.518 121.223 -0.060 0.000 2.079 15 L HA -0.052 4.282 4.340 -0.010 0.000 0.210 15 L C 2.351 179.177 176.870 -0.073 0.000 1.081 15 L CA 2.280 57.099 54.840 -0.035 0.000 0.752 15 L CB -1.187 40.885 42.059 0.021 0.000 0.896 15 L HN 0.322 nan 8.230 nan 0.000 0.433 16 G N -2.129 106.599 108.800 -0.119 0.000 2.402 16 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.216 16 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.216 16 G C 1.418 176.057 174.900 -0.434 0.000 1.162 16 G CA 1.077 45.899 45.100 -0.463 0.000 0.777 16 G HN 0.430 nan 8.290 nan 0.000 0.539 17 T N 1.802 116.290 114.554 -0.110 0.000 2.746 17 T HA 0.014 4.358 4.350 -0.010 0.000 0.267 17 T C 2.794 177.566 174.700 0.119 0.000 1.039 17 T CA 1.477 63.603 62.100 0.043 0.000 1.142 17 T CB -0.410 68.495 68.868 0.061 0.000 0.866 17 T HN 0.384 nan 8.240 nan 0.000 0.444 18 A N 1.815 124.667 122.820 0.054 0.000 1.842 18 A HA -0.081 4.233 4.320 -0.010 0.000 0.217 18 A C 2.325 179.917 177.584 0.015 0.000 1.206 18 A CA 1.617 53.687 52.037 0.055 0.000 0.630 18 A CB -1.169 17.842 19.000 0.018 0.000 0.839 18 A HN 0.461 nan 8.150 nan 0.000 0.447 19 L N -1.047 120.149 121.223 -0.046 0.000 2.043 19 L HA -0.279 4.055 4.340 -0.010 0.000 0.212 19 L C 2.914 179.738 176.870 -0.077 0.000 1.075 19 L CA 1.545 56.339 54.840 -0.078 0.000 0.752 19 L CB -0.602 41.396 42.059 -0.102 0.000 0.891 19 L HN 0.403 nan 8.230 nan 0.000 0.432 20 M N -0.494 119.073 119.600 -0.054 0.000 2.117 20 M HA -0.118 4.356 4.480 -0.010 0.000 0.262 20 M C 2.380 178.697 176.300 0.028 0.000 1.065 20 M CA 1.934 57.237 55.300 0.004 0.000 1.114 20 M CB -1.592 31.042 32.600 0.056 0.000 1.361 20 M HN 0.367 nan 8.290 nan 0.000 0.408 21 G N 0.064 108.908 108.800 0.074 0.000 2.394 21 G HA2 -0.102 3.852 3.960 -0.010 0.000 0.214 21 G HA3 -0.102 3.852 3.960 -0.010 0.000 0.214 21 G C 1.696 176.497 174.900 -0.165 0.000 1.176 21 G CA 0.243 45.244 45.100 -0.165 0.000 0.786 21 G HN 0.354 nan 8.290 nan 0.000 0.533 22 L N 0.805 121.971 121.223 -0.096 0.000 2.017 22 L HA -0.005 4.328 4.340 -0.010 0.000 0.208 22 L C 3.203 179.994 176.870 -0.133 0.000 1.073 22 L CA 1.123 55.908 54.840 -0.093 0.000 0.745 22 L CB -0.854 41.157 42.059 -0.079 0.000 0.894 22 L HN 0.329 nan 8.230 nan 0.000 0.432 23 G N -0.826 107.847 108.800 -0.210 0.000 2.475 23 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.220 23 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.220 23 G C 1.555 176.154 174.900 -0.501 0.000 1.125 23 G CA 1.471 46.317 45.100 -0.422 0.000 0.755 23 G HN 0.316 nan 8.290 nan 0.000 0.565 24 T N 1.194 115.613 114.554 -0.225 0.000 2.809 24 T HA 0.048 4.392 4.350 -0.010 0.000 0.260 24 T C 2.304 176.993 174.700 -0.019 0.000 1.039 24 T CA 0.393 62.443 62.100 -0.084 0.000 1.141 24 T CB -0.125 68.705 68.868 -0.064 0.000 0.869 24 T HN -0.003 nan 8.240 nan 0.000 0.437 25 L N 0.448 121.639 121.223 -0.054 0.000 2.079 25 L HA -0.080 4.254 4.340 -0.010 0.000 0.210 25 L C 2.222 179.126 176.870 0.057 0.000 1.081 25 L CA 1.829 56.663 54.840 -0.009 0.000 0.752 25 L CB -1.190 40.850 42.059 -0.032 0.000 0.896 25 L HN 0.352 nan 8.230 nan 0.000 0.433 26 Y N -0.135 120.117 120.300 -0.080 0.000 2.145 26 Y HA -0.259 4.285 4.550 -0.010 0.000 0.286 26 Y C 2.415 178.421 175.900 0.176 0.000 1.145 26 Y CA 1.526 59.615 58.100 -0.020 0.000 1.148 26 Y CB -0.289 38.085 38.460 -0.143 0.000 0.981 26 Y HN 0.022 nan 8.280 nan 0.000 0.507 27 F N -0.544 119.455 119.950 0.081 0.000 2.407 27 F HA -0.076 4.445 4.527 -0.010 0.000 0.299 27 F C 2.080 177.921 175.800 0.068 0.000 1.097 27 F CA 0.544 58.574 58.000 0.050 0.000 1.422 27 F CB -0.997 38.073 39.000 0.116 0.000 1.067 27 F HN 0.150 nan 8.300 nan 0.000 0.539 28 L N -0.898 120.451 121.223 0.209 0.000 2.084 28 L HA -0.048 4.286 4.340 -0.010 0.000 0.202 28 L C 1.535 178.439 176.870 0.057 0.000 1.074 28 L CA 0.606 55.521 54.840 0.125 0.000 0.757 28 L CB -0.289 41.815 42.059 0.074 0.000 0.918 28 L HN -0.260 nan 8.230 nan 0.000 0.444 29 V N 0.274 120.199 119.914 0.018 0.000 3.413 29 V HA -0.070 4.044 4.120 -0.010 0.000 0.344 29 V C 1.283 177.337 176.094 -0.067 0.000 1.225 29 V CA 0.800 63.089 62.300 -0.019 0.000 1.324 29 V CB -0.696 31.120 31.823 -0.010 0.000 1.161 29 V HN 0.384 nan 8.190 nan 0.000 0.432 30 K N 0.186 120.559 120.400 -0.045 0.000 2.574 30 K HA 0.157 4.471 4.320 -0.010 0.000 0.215 30 K C 1.674 178.267 176.600 -0.011 0.000 1.485 30 K CA 0.676 56.929 56.287 -0.056 0.000 1.006 30 K CB 0.754 33.173 32.500 -0.135 0.000 1.254 30 K HN 0.418 nan 8.250 nan 0.000 0.580 31 G N 1.892 110.689 108.800 -0.006 0.000 3.314 31 G HA2 0.021 3.975 3.960 -0.010 0.000 0.238 31 G HA3 0.021 3.975 3.960 -0.010 0.000 0.238 31 G C 1.115 175.878 174.900 -0.228 0.000 1.184 31 G CA -0.256 44.661 45.100 -0.306 0.000 0.806 31 G HN 0.022 nan 8.290 nan 0.000 0.536 32 M N 1.481 121.005 119.600 -0.127 0.000 2.255 32 M HA -0.083 4.391 4.480 -0.010 0.000 0.260 32 M C 2.470 178.704 176.300 -0.110 0.000 1.069 32 M CA 1.910 57.156 55.300 -0.091 0.000 1.089 32 M CB -1.603 30.960 32.600 -0.061 0.000 1.269 32 M HN 0.211 nan 8.290 nan 0.000 0.434 33 G N -0.508 108.220 108.800 -0.120 0.000 2.707 33 G HA2 0.125 4.079 3.960 -0.010 0.000 0.204 33 G HA3 0.125 4.079 3.960 -0.010 0.000 0.204 33 G C 0.131 174.943 174.900 -0.147 0.000 1.435 33 G CA 0.837 45.872 45.100 -0.109 0.000 0.890 33 G HN 0.420 nan 8.290 nan 0.000 0.552 34 V N 0.240 120.047 119.914 -0.178 0.000 4.079 34 V HA -0.185 3.929 4.120 -0.010 0.000 0.492 34 V C 1.122 177.146 176.094 -0.115 0.000 0.683 34 V CA 0.858 63.040 62.300 -0.197 0.000 1.948 34 V CB -1.415 30.166 31.823 -0.404 0.000 2.331 34 V HN 0.610 nan 8.190 nan 0.000 0.505 35 S N 1.186 116.844 115.700 -0.069 0.000 2.545 35 S HA 0.067 4.531 4.470 -0.010 0.000 0.232 35 S C 0.656 175.243 174.600 -0.023 0.000 1.070 35 S CA 0.478 58.653 58.200 -0.042 0.000 0.923 35 S CB 0.152 63.333 63.200 -0.031 0.000 0.806 35 S HN 1.022 nan 8.310 nan 0.000 0.506 36 D N 4.072 124.466 120.400 -0.010 0.000 2.451 36 D HA 0.055 4.689 4.640 -0.010 0.000 0.254 36 D C -1.149 175.164 176.300 0.021 0.000 1.204 36 D CA -1.439 52.569 54.000 0.013 0.000 0.896 36 D CB 0.940 41.761 40.800 0.035 0.000 1.136 36 D HN 0.053 nan 8.370 nan 0.000 0.499 37 P HA -0.165 nan 4.420 nan 0.000 0.218 37 P C 0.643 177.944 177.300 0.001 0.000 1.148 37 P CA 1.058 64.159 63.100 0.001 0.000 0.822 37 P CB 0.336 32.032 31.700 -0.007 0.000 0.784 38 D N 0.035 120.449 120.400 0.025 0.000 2.097 38 D HA -0.068 4.566 4.640 -0.010 0.000 0.197 38 D C 2.202 178.571 176.300 0.115 0.000 0.984 38 D CA 1.488 55.507 54.000 0.032 0.000 0.826 38 D CB -0.388 40.466 40.800 0.090 0.000 0.973 38 D HN 0.041 nan 8.370 nan 0.000 0.460 39 A N -0.025 122.933 122.820 0.230 0.000 2.067 39 A HA -0.070 4.244 4.320 -0.010 0.000 0.217 39 A C 1.931 179.723 177.584 0.346 0.000 1.156 39 A CA 0.758 53.047 52.037 0.419 0.000 0.683 39 A CB -0.248 18.932 19.000 0.300 0.000 0.808 39 A HN 0.048 nan 8.150 nan 0.000 0.455 40 K N 0.310 120.800 120.400 0.151 0.000 2.032 40 K HA -0.190 4.124 4.320 -0.010 0.000 0.209 40 K C 1.956 178.616 176.600 0.100 0.000 1.048 40 K CA 1.867 58.213 56.287 0.099 0.000 0.927 40 K CB -0.156 32.357 32.500 0.023 0.000 0.712 40 K HN 0.478 nan 8.250 nan 0.000 0.441 41 K N -0.140 120.243 120.400 -0.028 0.000 2.020 41 K HA -0.181 4.133 4.320 -0.010 0.000 0.212 41 K C 2.037 178.600 176.600 -0.061 0.000 1.050 41 K CA 1.993 58.200 56.287 -0.133 0.000 0.929 41 K CB -0.376 31.903 32.500 -0.369 0.000 0.714 41 K HN 0.052 nan 8.250 nan 0.000 0.443 42 F N -0.011 119.991 119.950 0.086 0.000 2.154 42 F HA -0.216 4.304 4.527 -0.010 0.000 0.301 42 F C 2.254 178.050 175.800 -0.006 0.000 1.087 42 F CA 1.254 59.278 58.000 0.039 0.000 1.274 42 F CB -0.826 38.176 39.000 0.003 0.000 1.009 42 F HN 0.050 nan 8.300 nan 0.000 0.485 43 Y N -0.403 119.991 120.300 0.156 0.000 2.184 43 Y HA -0.084 4.460 4.550 -0.010 0.000 0.290 43 Y C 2.522 178.463 175.900 0.068 0.000 1.129 43 Y CA 1.137 59.275 58.100 0.063 0.000 1.144 43 Y CB -0.992 37.491 38.460 0.038 0.000 0.995 43 Y HN -0.007 nan 8.280 nan 0.000 0.513 44 A N 0.060 123.009 122.820 0.214 0.000 1.940 44 A HA -0.179 4.135 4.320 -0.010 0.000 0.219 44 A C 2.196 179.851 177.584 0.119 0.000 1.176 44 A CA 1.881 54.000 52.037 0.137 0.000 0.631 44 A CB -0.976 18.076 19.000 0.086 0.000 0.814 44 A HN 0.499 nan 8.150 nan 0.000 0.446 45 I N -0.812 119.828 120.570 0.116 0.000 2.235 45 I HA -0.154 4.010 4.170 -0.010 0.000 0.241 45 I C 2.288 178.492 176.117 0.146 0.000 1.085 45 I CA 1.680 63.053 61.300 0.122 0.000 1.378 45 I CB -0.822 37.257 38.000 0.131 0.000 1.076 45 I HN 0.224 nan 8.210 nan 0.000 0.415 46 T N -0.044 114.591 114.554 0.135 0.000 3.007 46 T HA -0.095 4.249 4.350 -0.010 0.000 0.270 46 T C 1.747 176.561 174.700 0.191 0.000 1.107 46 T CA 1.388 63.557 62.100 0.115 0.000 1.118 46 T CB -0.258 68.566 68.868 -0.074 0.000 0.889 46 T HN 0.355 nan 8.240 nan 0.000 0.506 47 T N 1.845 116.520 114.554 0.201 0.000 2.939 47 T HA 0.225 4.569 4.350 -0.010 0.000 0.254 47 T C 1.945 176.786 174.700 0.234 0.000 1.041 47 T CA 0.366 62.640 62.100 0.291 0.000 1.142 47 T CB -0.229 68.783 68.868 0.241 0.000 0.874 47 T HN 0.238 nan 8.240 nan 0.000 0.452 48 L N 1.201 122.531 121.223 0.177 0.000 2.131 48 L HA -0.080 4.254 4.340 -0.010 0.000 0.210 48 L C 2.568 179.540 176.870 0.169 0.000 1.092 48 L CA 0.633 55.563 54.840 0.150 0.000 0.759 48 L CB -0.697 41.432 42.059 0.117 0.000 0.903 48 L HN 0.140 nan 8.230 nan 0.000 0.435 49 V N 0.305 120.329 119.914 0.184 0.000 2.255 49 V HA -0.207 3.907 4.120 -0.010 0.000 0.247 49 V C -0.174 176.038 176.094 0.198 0.000 1.051 49 V CA 2.190 64.599 62.300 0.180 0.000 1.018 49 V CB -1.597 30.323 31.823 0.162 0.000 0.641 49 V HN 0.364 nan 8.190 nan 0.000 0.445 50 P HA -0.023 nan 4.420 nan 0.000 0.220 50 P C 1.666 179.086 177.300 0.199 0.000 1.152 50 P CA 1.632 64.845 63.100 0.187 0.000 0.812 50 P CB -0.126 31.661 31.700 0.146 0.000 0.792 51 A N -0.307 122.621 122.820 0.181 0.000 1.877 51 A HA -0.190 4.124 4.320 -0.010 0.000 0.216 51 A C 2.184 179.918 177.584 0.249 0.000 1.186 51 A CA 1.511 53.656 52.037 0.179 0.000 0.620 51 A CB -1.663 17.414 19.000 0.129 0.000 0.822 51 A HN 0.096 nan 8.150 nan 0.000 0.443 52 I N -0.308 120.389 120.570 0.213 0.000 2.179 52 I HA -0.280 3.884 4.170 -0.010 0.000 0.242 52 I C 2.966 179.223 176.117 0.233 0.000 1.088 52 I CA 1.089 62.516 61.300 0.211 0.000 1.357 52 I CB -0.349 37.776 38.000 0.208 0.000 1.051 52 I HN 0.361 nan 8.210 nan 0.000 0.409 53 A N 0.587 123.560 122.820 0.255 0.000 1.972 53 A HA -0.261 4.053 4.320 -0.010 0.000 0.219 53 A C 2.223 180.017 177.584 0.350 0.000 1.169 53 A CA 1.434 53.650 52.037 0.299 0.000 0.635 53 A CB -0.951 18.233 19.000 0.306 0.000 0.810 53 A HN 0.501 nan 8.150 nan 0.000 0.446 54 F N 1.374 121.422 119.950 0.162 0.000 2.102 54 F HA -0.155 4.367 4.527 -0.008 0.000 0.298 54 F C 2.372 178.256 175.800 0.139 0.000 1.105 54 F CA 2.344 60.426 58.000 0.137 0.000 1.239 54 F CB -0.773 38.277 39.000 0.082 0.000 0.991 54 F HN 0.187 nan 8.300 nan 0.000 0.474 55 T N 1.236 115.857 114.554 0.112 0.000 2.684 55 T HA -0.194 4.150 4.350 -0.010 0.000 0.267 55 T C 1.934 176.590 174.700 -0.074 0.000 1.036 55 T CA 1.811 63.893 62.100 -0.029 0.000 1.148 55 T CB -0.232 68.709 68.868 0.121 0.000 0.863 55 T HN 0.172 nan 8.240 nan 0.000 0.436 56 M N -0.357 119.238 119.600 -0.007 0.000 2.394 56 M HA 0.093 4.567 4.480 -0.010 0.000 0.264 56 M C 1.702 177.869 176.300 -0.223 0.000 1.073 56 M CA 0.996 56.229 55.300 -0.111 0.000 1.111 56 M CB -0.977 31.550 32.600 -0.122 0.000 1.401 56 M HN 0.306 nan 8.290 nan 0.000 0.448 57 Y N -0.087 120.129 120.300 -0.139 0.000 2.269 57 Y HA -0.137 4.408 4.550 -0.008 0.000 0.294 57 Y C 2.228 178.029 175.900 -0.165 0.000 1.120 57 Y CA 0.955 58.974 58.100 -0.136 0.000 1.159 57 Y CB -0.257 38.155 38.460 -0.081 0.000 1.024 57 Y HN 0.078 nan 8.280 nan 0.000 0.532 58 L N -0.121 121.016 121.223 -0.143 0.000 2.042 58 L HA -0.219 4.115 4.340 -0.010 0.000 0.210 58 L C 2.584 179.396 176.870 -0.097 0.000 1.076 58 L CA 2.281 57.005 54.840 -0.194 0.000 0.749 58 L CB -1.123 40.677 42.059 -0.431 0.000 0.893 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 S N -0.953 114.687 115.700 -0.099 0.000 2.368 59 S HA -0.272 4.192 4.470 -0.010 0.000 0.225 59 S C 1.987 176.590 174.600 0.005 0.000 1.030 59 S CA 1.721 59.912 58.200 -0.015 0.000 0.999 59 S CB -0.710 62.500 63.200 0.017 0.000 0.844 59 S HN 0.544 nan 8.310 nan 0.000 0.459 60 M N 0.363 119.924 119.600 -0.066 0.000 2.229 60 M HA 0.067 4.541 4.480 -0.010 0.000 0.264 60 M C 2.256 178.630 176.300 0.123 0.000 1.063 60 M CA 1.071 56.399 55.300 0.047 0.000 1.114 60 M CB -0.523 31.999 32.600 -0.129 0.000 1.387 60 M HN 0.398 nan 8.290 nan 0.000 0.420 61 L N 0.837 122.096 121.223 0.059 0.000 2.072 61 L HA -0.054 4.280 4.340 -0.010 0.000 0.205 61 L C 1.720 178.654 176.870 0.107 0.000 1.079 61 L CA 1.711 56.614 54.840 0.105 0.000 0.752 61 L CB -0.309 41.806 42.059 0.092 0.000 0.906 61 L HN 0.234 nan 8.230 nan 0.000 0.436 62 L N -0.299 120.969 121.223 0.074 0.000 2.660 62 L HA 0.244 4.578 4.340 -0.010 0.000 0.238 62 L C 1.694 178.624 176.870 0.099 0.000 1.161 62 L CA 0.512 55.396 54.840 0.073 0.000 0.937 62 L CB -1.156 40.929 42.059 0.044 0.000 1.122 62 L HN 0.578 nan 8.230 nan 0.000 0.435 63 G N -0.149 108.716 108.800 0.109 0.000 2.396 63 G HA2 -0.479 3.475 3.960 -0.010 0.000 0.242 63 G HA3 -0.479 3.475 3.960 -0.010 0.000 0.242 63 G C 0.844 175.800 174.900 0.095 0.000 1.069 63 G CA 0.775 45.929 45.100 0.090 0.000 0.633 63 G HN 0.371 nan 8.290 nan 0.000 0.517 64 Y N 1.581 121.889 120.300 0.015 0.000 2.069 64 Y HA -0.022 4.521 4.550 -0.012 0.000 0.278 64 Y C 2.641 178.579 175.900 0.063 0.000 1.175 64 Y CA 3.022 61.156 58.100 0.056 0.000 1.134 64 Y CB -0.636 37.860 38.460 0.060 0.000 0.965 64 Y HN 0.351 nan 8.280 nan 0.000 0.498 65 G N 0.205 108.952 108.800 -0.088 0.000 3.061 65 G HA2 0.065 4.019 3.960 -0.010 0.000 0.208 65 G HA3 0.065 4.019 3.960 -0.010 0.000 0.208 65 G C 0.093 174.639 174.900 -0.590 0.000 1.175 65 G CA -0.208 44.518 45.100 -0.624 0.000 0.812 65 G HN 0.297 nan 8.290 nan 0.000 0.523 66 L N -0.084 120.959 121.223 -0.301 0.000 2.331 66 L HA 0.754 5.088 4.340 -0.010 0.000 0.275 66 L C -0.324 176.467 176.870 -0.130 0.000 1.022 66 L CA -0.424 54.160 54.840 -0.427 0.000 0.812 66 L CB 2.472 44.263 42.059 -0.447 0.000 1.257 66 L HN 0.053 nan 8.230 nan 0.000 0.435 67 T N 2.954 117.442 114.554 -0.109 0.000 2.792 67 T HA 0.519 4.863 4.350 -0.010 0.000 0.303 67 T C -1.335 173.324 174.700 -0.068 0.000 1.310 67 T CA -0.595 61.493 62.100 -0.021 0.000 1.007 67 T CB 1.628 70.545 68.868 0.082 0.000 1.335 67 T HN 0.439 nan 8.240 nan 0.000 0.504 68 M N 2.668 122.232 119.600 -0.060 0.000 2.294 68 M HA 0.683 5.156 4.480 -0.010 0.000 0.335 68 M C -1.258 175.011 176.300 -0.051 0.000 1.079 68 M CA -0.640 54.616 55.300 -0.073 0.000 0.982 68 M CB 1.499 34.052 32.600 -0.078 0.000 1.651 68 M HN 0.349 nan 8.290 nan 0.000 0.437 69 V N 6.605 126.489 119.914 -0.050 0.000 2.540 69 V HA 0.625 4.739 4.120 -0.010 0.000 0.302 69 V C -2.316 173.753 176.094 -0.041 0.000 1.035 69 V CA -1.435 60.870 62.300 0.010 0.000 0.873 69 V CB 2.184 34.084 31.823 0.130 0.000 0.992 69 V HN 0.691 nan 8.190 nan 0.000 0.428 70 P HA 0.506 nan 4.420 nan 0.000 0.287 70 P C -1.227 176.145 177.300 0.120 0.000 1.281 70 P CA -0.002 63.082 63.100 -0.027 0.000 0.781 70 P CB 0.919 32.616 31.700 -0.005 0.000 0.903 71 F N -0.935 119.008 119.950 -0.012 0.000 2.858 71 F HA 0.571 5.092 4.527 -0.011 0.000 0.319 71 F C 0.850 176.619 175.800 -0.051 0.000 1.166 71 F CA -0.309 57.694 58.000 0.006 0.000 0.899 71 F CB -0.108 38.935 39.000 0.072 0.000 1.332 71 F HN 0.494 nan 8.300 nan 0.000 0.461 72 G N 0.042 109.096 108.800 0.424 0.000 2.262 72 G HA2 0.147 4.100 3.960 -0.010 0.000 0.269 72 G HA3 0.147 4.100 3.960 -0.010 0.000 0.269 72 G C 1.580 176.460 174.900 -0.034 0.000 0.984 72 G CA 1.806 46.947 45.100 0.067 0.000 0.649 72 G HN 2.803 nan 8.290 nan 0.000 0.548 73 G N -1.188 107.598 108.800 -0.023 0.000 2.229 73 G HA2 0.189 4.143 3.960 -0.010 0.000 0.189 73 G HA3 0.189 4.143 3.960 -0.010 0.000 0.189 73 G C -0.112 174.738 174.900 -0.083 0.000 1.000 73 G CA 0.890 45.962 45.100 -0.047 0.000 0.663 73 G HN 1.914 nan 8.290 nan 0.000 0.493 74 E N 0.087 120.201 120.200 -0.144 0.000 2.413 74 E HA 0.628 4.972 4.350 -0.010 0.000 0.277 74 E C -0.564 175.887 176.600 -0.248 0.000 0.958 74 E CA -1.128 55.170 56.400 -0.169 0.000 0.779 74 E CB 0.925 30.527 29.700 -0.164 0.000 1.278 74 E HN 0.123 nan 8.360 nan 0.000 0.456 75 Q N 1.105 120.791 119.800 -0.190 0.000 2.432 75 Q HA 0.232 4.566 4.340 -0.010 0.000 0.264 75 Q C -0.515 175.317 176.000 -0.280 0.000 1.035 75 Q CA 0.202 55.883 55.803 -0.203 0.000 0.908 75 Q CB 0.490 29.150 28.738 -0.129 0.000 1.280 75 Q HN 0.424 nan 8.270 nan 0.000 0.455 76 N N 1.524 120.044 118.700 -0.300 0.000 2.277 76 N HA 0.418 5.152 4.740 -0.010 0.000 0.286 76 N C -2.789 172.621 175.510 -0.168 0.000 1.140 76 N CA -1.323 51.546 53.050 -0.302 0.000 0.799 76 N CB 2.565 40.706 38.487 -0.577 0.000 1.596 76 N HN 0.286 nan 8.380 nan 0.000 0.473 77 P HA 0.422 nan 4.420 nan 0.000 0.292 77 P C -0.808 176.439 177.300 -0.089 0.000 1.287 77 P CA -0.320 62.705 63.100 -0.124 0.000 0.800 77 P CB 1.289 32.917 31.700 -0.120 0.000 0.945 78 I N 3.978 124.481 120.570 -0.113 0.000 2.582 78 I HA 0.244 4.408 4.170 -0.010 0.000 0.292 78 I C -0.423 175.621 176.117 -0.121 0.000 1.066 78 I CA -1.007 60.283 61.300 -0.016 0.000 1.053 78 I CB 1.878 39.922 38.000 0.074 0.000 1.241 78 I HN 0.318 nan 8.210 nan 0.000 0.421 79 Y N 5.545 125.860 120.300 0.025 0.000 2.751 79 Y HA 0.117 4.664 4.550 -0.006 0.000 0.333 79 Y C 1.219 177.058 175.900 -0.102 0.000 1.122 79 Y CA -0.492 57.529 58.100 -0.132 0.000 1.367 79 Y CB 0.502 38.862 38.460 -0.167 0.000 1.242 79 Y HN 0.633 nan 8.280 nan 0.000 0.505 80 W N 0.533 121.865 121.300 0.054 0.000 2.425 80 W HA -0.067 4.589 4.660 -0.007 0.000 0.277 80 W C 1.236 177.795 176.519 0.067 0.000 1.231 80 W CA 1.001 58.388 57.345 0.069 0.000 1.248 80 W CB -0.947 28.468 29.460 -0.075 0.000 1.117 80 W HN 0.517 nan 8.180 nan 0.000 0.568 81 A N 1.986 124.191 122.820 -1.025 0.000 2.139 81 A HA -0.209 4.105 4.320 -0.010 0.000 0.221 81 A C 2.180 179.457 177.584 -0.513 0.000 1.159 81 A CA 1.739 53.209 52.037 -0.945 0.000 0.662 81 A CB -0.754 17.630 19.000 -1.026 0.000 0.796 81 A HN 0.409 nan 8.150 nan 0.000 0.463 82 R N -1.814 118.328 120.500 -0.597 0.000 2.066 82 R HA -0.123 4.211 4.340 -0.010 0.000 0.232 82 R C 1.860 177.435 176.300 -1.207 0.000 1.131 82 R CA 1.737 57.154 56.100 -1.138 0.000 0.955 82 R CB -0.506 28.791 30.300 -1.670 0.000 0.851 82 R HN 0.677 nan 8.270 nan 0.000 0.432 83 Y N 0.658 120.576 120.300 -0.637 0.000 2.352 83 Y HA -0.087 4.458 4.550 -0.009 0.000 0.292 83 Y C 2.499 178.309 175.900 -0.149 0.000 1.136 83 Y CA 0.842 58.772 58.100 -0.284 0.000 1.227 83 Y CB -0.436 37.974 38.460 -0.084 0.000 0.991 83 Y HN 0.127 nan 8.280 nan 0.000 0.545 84 A N 0.022 122.889 122.820 0.079 0.000 1.873 84 A HA -0.216 4.098 4.320 -0.010 0.000 0.215 84 A C 2.036 179.638 177.584 0.029 0.000 1.186 84 A CA 1.929 54.035 52.037 0.115 0.000 0.616 84 A CB -0.785 18.398 19.000 0.304 0.000 0.823 84 A HN 0.410 nan 8.150 nan 0.000 0.442 85 D N -1.010 119.372 120.400 -0.031 0.000 2.081 85 D HA -0.196 4.438 4.640 -0.010 0.000 0.194 85 D C 1.829 178.220 176.300 0.151 0.000 0.986 85 D CA 1.491 55.526 54.000 0.058 0.000 0.837 85 D CB -0.404 40.344 40.800 -0.087 0.000 0.985 85 D HN 0.505 nan 8.370 nan 0.000 0.448 86 W N 0.838 122.046 121.300 -0.154 0.000 2.305 86 W HA -0.163 4.493 4.660 -0.007 0.000 0.308 86 W C 2.441 178.825 176.519 -0.226 0.000 1.226 86 W CA 0.322 57.520 57.345 -0.245 0.000 1.253 86 W CB -1.658 27.581 29.460 -0.369 0.000 1.146 86 W HN 0.145 nan 8.180 nan 0.000 0.507 87 L N -0.448 120.751 121.223 -0.040 0.000 2.021 87 L HA -0.270 4.064 4.340 -0.010 0.000 0.215 87 L C 2.149 178.839 176.870 -0.299 0.000 1.074 87 L CA 2.185 56.855 54.840 -0.283 0.000 0.760 87 L CB -1.008 40.685 42.059 -0.610 0.000 0.889 87 L HN -0.131 nan 8.230 nan 0.000 0.433 88 F N -2.507 117.499 119.950 0.094 0.000 2.582 88 F HA 0.104 4.624 4.527 -0.012 0.000 0.290 88 F C 2.359 178.203 175.800 0.072 0.000 1.115 88 F CA 0.827 58.875 58.000 0.081 0.000 1.445 88 F CB -1.305 37.747 39.000 0.086 0.000 1.126 88 F HN -0.120 nan 8.300 nan 0.000 0.574 89 T N -0.145 114.548 114.554 0.232 0.000 2.668 89 T HA -0.153 4.191 4.350 -0.010 0.000 0.262 89 T C 2.283 177.007 174.700 0.040 0.000 1.045 89 T CA 2.409 64.596 62.100 0.144 0.000 1.152 89 T CB -0.519 68.439 68.868 0.150 0.000 0.864 89 T HN 0.406 nan 8.240 nan 0.000 0.419 90 T N 1.090 115.599 114.554 -0.076 0.000 2.699 90 T HA -0.101 4.243 4.350 -0.010 0.000 0.268 90 T C -0.509 174.239 174.700 0.081 0.000 1.036 90 T CA 1.370 63.380 62.100 -0.150 0.000 1.147 90 T CB -1.780 66.813 68.868 -0.458 0.000 0.862 90 T HN 0.369 nan 8.240 nan 0.000 0.446 91 P HA 0.048 nan 4.420 nan 0.000 0.218 91 P C 1.740 179.125 177.300 0.142 0.000 1.149 91 P CA 0.766 63.947 63.100 0.136 0.000 0.817 91 P CB -0.272 31.505 31.700 0.127 0.000 0.785 92 L N -1.344 119.958 121.223 0.131 0.000 2.141 92 L HA -0.136 4.198 4.340 -0.010 0.000 0.209 92 L C 2.462 179.405 176.870 0.121 0.000 1.094 92 L CA 0.823 55.740 54.840 0.128 0.000 0.763 92 L CB -0.903 41.233 42.059 0.127 0.000 0.908 92 L HN -0.069 nan 8.230 nan 0.000 0.437 93 L N -0.969 120.298 121.223 0.073 0.000 2.141 93 L HA -0.176 4.158 4.340 -0.010 0.000 0.209 93 L C 2.263 179.198 176.870 0.107 0.000 1.094 93 L CA 1.495 56.309 54.840 -0.042 0.000 0.763 93 L CB -0.863 41.116 42.059 -0.134 0.000 0.908 93 L HN 0.168 nan 8.230 nan 0.000 0.437 94 L N -1.724 119.596 121.223 0.163 0.000 2.109 94 L HA -0.107 4.227 4.340 -0.010 0.000 0.207 94 L C 2.314 179.321 176.870 0.228 0.000 1.086 94 L CA 1.107 56.054 54.840 0.178 0.000 0.760 94 L CB -1.000 41.155 42.059 0.160 0.000 0.910 94 L HN 0.150 nan 8.230 nan 0.000 0.437 95 L N -0.557 120.783 121.223 0.195 0.000 2.046 95 L HA -0.211 4.123 4.340 -0.010 0.000 0.208 95 L C 2.146 179.150 176.870 0.224 0.000 1.077 95 L CA 1.601 56.548 54.840 0.178 0.000 0.747 95 L CB -0.623 41.514 42.059 0.130 0.000 0.896 95 L HN 0.237 nan 8.230 nan 0.000 0.432 96 D N -1.071 119.505 120.400 0.292 0.000 2.104 96 D HA -0.171 4.463 4.640 -0.010 0.000 0.194 96 D C 2.132 178.710 176.300 0.463 0.000 0.994 96 D CA 1.071 55.335 54.000 0.441 0.000 0.830 96 D CB -0.025 41.089 40.800 0.522 0.000 0.959 96 D HN 0.124 nan 8.370 nan 0.000 0.452 97 L N 0.402 121.887 121.223 0.436 0.000 2.141 97 L HA 0.015 4.349 4.340 -0.010 0.000 0.209 97 L C 2.271 179.358 176.870 0.363 0.000 1.094 97 L CA 1.045 56.161 54.840 0.459 0.000 0.763 97 L CB -1.068 41.301 42.059 0.516 0.000 0.908 97 L HN -0.056 nan 8.230 nan 0.000 0.437 98 A N -1.365 121.650 122.820 0.326 0.000 1.897 98 A HA -0.103 4.211 4.320 -0.010 0.000 0.215 98 A C 2.118 179.711 177.584 0.016 0.000 1.181 98 A CA 0.979 53.101 52.037 0.141 0.000 0.620 98 A CB -0.587 18.545 19.000 0.221 0.000 0.821 98 A HN 0.271 nan 8.150 nan 0.000 0.443 99 L N -0.752 120.544 121.223 0.121 0.000 2.131 99 L HA -0.092 4.242 4.340 -0.010 0.000 0.210 99 L C 2.291 179.307 176.870 0.244 0.000 1.092 99 L CA 1.320 56.215 54.840 0.093 0.000 0.759 99 L CB -0.911 41.109 42.059 -0.065 0.000 0.903 99 L HN 0.454 nan 8.230 nan 0.000 0.435 100 L N -1.244 120.173 121.223 0.322 0.000 2.056 100 L HA -0.090 4.244 4.340 -0.010 0.000 0.207 100 L C 1.940 178.804 176.870 -0.011 0.000 1.078 100 L CA 1.518 56.478 54.840 0.200 0.000 0.749 100 L CB -0.288 41.837 42.059 0.111 0.000 0.901 100 L HN 0.031 nan 8.230 nan 0.000 0.433 101 V N -0.297 119.508 119.914 -0.182 0.000 3.633 101 V HA 0.046 4.160 4.120 -0.010 0.000 0.283 101 V C 0.629 176.528 176.094 -0.324 0.000 1.305 101 V CA 0.718 62.785 62.300 -0.388 0.000 1.153 101 V CB -1.205 30.129 31.823 -0.815 0.000 0.950 101 V HN 0.679 nan 8.190 nan 0.000 0.432 102 D N 0.823 121.108 120.400 -0.191 0.000 2.689 102 D HA -0.188 4.446 4.640 -0.010 0.000 0.237 102 D C 0.492 176.673 176.300 -0.200 0.000 1.148 102 D CA 0.663 54.578 54.000 -0.141 0.000 0.656 102 D CB -0.640 40.101 40.800 -0.098 0.000 1.050 102 D HN 0.667 nan 8.370 nan 0.000 0.426 103 A N 1.003 123.649 122.820 -0.290 0.000 2.483 103 A HA 0.304 4.618 4.320 -0.010 0.000 0.238 103 A C 0.459 177.982 177.584 -0.101 0.000 1.070 103 A CA -0.021 51.839 52.037 -0.295 0.000 0.770 103 A CB 0.443 19.180 19.000 -0.438 0.000 1.008 103 A HN 0.360 nan 8.150 nan 0.000 0.497 104 D N 1.165 121.536 120.400 -0.048 0.000 2.443 104 D HA 0.073 4.707 4.640 -0.010 0.000 0.239 104 D C 1.242 177.563 176.300 0.034 0.000 1.136 104 D CA 0.292 54.292 54.000 -0.001 0.000 0.879 104 D CB 0.701 41.512 40.800 0.018 0.000 1.195 104 D HN 0.615 nan 8.370 nan 0.000 0.443 105 Q N 1.261 121.078 119.800 0.028 0.000 2.248 105 Q HA -0.149 4.185 4.340 -0.010 0.000 0.208 105 Q C 1.924 177.960 176.000 0.059 0.000 0.984 105 Q CA 1.359 57.186 55.803 0.040 0.000 0.875 105 Q CB -0.035 28.720 28.738 0.028 0.000 0.910 105 Q HN 0.669 nan 8.270 nan 0.000 0.433 106 G N 0.658 109.494 108.800 0.060 0.000 2.414 106 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.215 106 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.215 106 G C 1.562 176.524 174.900 0.103 0.000 1.188 106 G CA 1.426 46.569 45.100 0.072 0.000 0.783 106 G HN 0.499 nan 8.290 nan 0.000 0.537 107 T N -0.687 113.944 114.554 0.128 0.000 2.951 107 T HA 0.098 4.442 4.350 -0.010 0.000 0.268 107 T C 2.384 177.200 174.700 0.193 0.000 1.073 107 T CA 0.805 63.013 62.100 0.180 0.000 1.134 107 T CB -0.213 68.806 68.868 0.251 0.000 0.884 107 T HN 0.249 nan 8.240 nan 0.000 0.479 108 I N 0.314 120.985 120.570 0.168 0.000 2.179 108 I HA -0.057 4.107 4.170 -0.010 0.000 0.242 108 I C 2.454 178.651 176.117 0.133 0.000 1.088 108 I CA 1.002 62.398 61.300 0.160 0.000 1.357 108 I CB -0.404 37.665 38.000 0.116 0.000 1.051 108 I HN 0.237 nan 8.210 nan 0.000 0.409 109 L N 1.211 122.500 121.223 0.110 0.000 2.056 109 L HA -0.092 4.242 4.340 -0.010 0.000 0.207 109 L C 2.499 179.434 176.870 0.108 0.000 1.078 109 L CA 2.009 56.906 54.840 0.095 0.000 0.749 109 L CB -0.712 41.391 42.059 0.074 0.000 0.901 109 L HN 0.174 nan 8.230 nan 0.000 0.433 110 A N -1.516 121.382 122.820 0.129 0.000 2.172 110 A HA -0.097 4.217 4.320 -0.010 0.000 0.216 110 A C 2.039 179.764 177.584 0.236 0.000 1.154 110 A CA 1.430 53.566 52.037 0.164 0.000 0.701 110 A CB -0.504 18.618 19.000 0.203 0.000 0.789 110 A HN 0.421 nan 8.150 nan 0.000 0.465 111 L N -1.243 120.092 121.223 0.187 0.000 2.262 111 L HA 0.080 4.414 4.340 -0.010 0.000 0.197 111 L C 2.484 179.443 176.870 0.148 0.000 1.073 111 L CA 1.273 56.213 54.840 0.166 0.000 0.800 111 L CB -0.706 41.420 42.059 0.112 0.000 0.987 111 L HN 0.142 nan 8.230 nan 0.000 0.470 112 V N 0.132 120.124 119.914 0.130 0.000 2.233 112 V HA -0.259 3.855 4.120 -0.010 0.000 0.247 112 V C 2.573 178.725 176.094 0.097 0.000 1.050 112 V CA 2.042 64.411 62.300 0.115 0.000 1.010 112 V CB -1.702 30.185 31.823 0.107 0.000 0.637 112 V HN 0.575 nan 8.190 nan 0.000 0.444 113 G N -0.402 108.450 108.800 0.087 0.000 2.469 113 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.219 113 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.219 113 G C 1.740 176.672 174.900 0.053 0.000 1.150 113 G CA 1.328 46.464 45.100 0.061 0.000 0.763 113 G HN 0.675 nan 8.290 nan 0.000 0.561 114 A N 0.541 123.410 122.820 0.081 0.000 1.972 114 A HA -0.047 4.267 4.320 -0.010 0.000 0.219 114 A C 2.046 179.678 177.584 0.080 0.000 1.169 114 A CA 2.169 54.253 52.037 0.077 0.000 0.635 114 A CB -0.468 18.651 19.000 0.199 0.000 0.810 114 A HN 0.417 nan 8.150 nan 0.000 0.446 115 D N -0.881 119.576 120.400 0.095 0.000 2.144 115 D HA -0.005 4.629 4.640 -0.010 0.000 0.200 115 D C 2.007 178.320 176.300 0.022 0.000 0.978 115 D CA 1.422 55.463 54.000 0.068 0.000 0.833 115 D CB -0.316 40.540 40.800 0.094 0.000 0.961 115 D HN 0.306 nan 8.370 nan 0.000 0.470 116 G N 0.566 109.382 108.800 0.027 0.000 2.446 116 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.217 116 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.217 116 G C 1.698 176.595 174.900 -0.005 0.000 1.168 116 G CA 0.799 45.902 45.100 0.005 0.000 0.771 116 G HN 0.355 nan 8.290 nan 0.000 0.551 117 I N 0.393 120.965 120.570 0.002 0.000 2.286 117 I HA -0.163 4.001 4.170 -0.010 0.000 0.248 117 I C 2.756 178.870 176.117 -0.004 0.000 1.115 117 I CA 1.207 62.506 61.300 -0.002 0.000 1.392 117 I CB -0.234 37.765 38.000 -0.001 0.000 1.065 117 I HN 0.249 nan 8.210 nan 0.000 0.418 118 M N 0.761 120.356 119.600 -0.008 0.000 2.086 118 M HA -0.225 4.249 4.480 -0.010 0.000 0.261 118 M C 2.246 178.533 176.300 -0.021 0.000 1.067 118 M CA 2.020 57.301 55.300 -0.032 0.000 1.116 118 M CB 0.087 32.661 32.600 -0.043 0.000 1.348 118 M HN 0.064 nan 8.290 nan 0.000 0.407 119 I N 0.488 121.057 120.570 -0.002 0.000 2.141 119 I HA -0.092 4.072 4.170 -0.010 0.000 0.236 119 I C 2.743 178.918 176.117 0.097 0.000 1.071 119 I CA 1.613 62.967 61.300 0.091 0.000 1.345 119 I CB -2.290 35.752 38.000 0.070 0.000 1.066 119 I HN 0.425 nan 8.210 nan 0.000 0.406 120 G N 0.341 109.145 108.800 0.007 0.000 2.574 120 G HA2 -0.335 3.619 3.960 -0.010 0.000 0.220 120 G HA3 -0.335 3.619 3.960 -0.010 0.000 0.220 120 G C 1.693 176.523 174.900 -0.116 0.000 1.173 120 G CA 1.888 46.953 45.100 -0.057 0.000 0.772 120 G HN 0.343 nan 8.290 nan 0.000 0.585 121 T N 0.658 115.164 114.554 -0.079 0.000 2.788 121 T HA 0.001 4.345 4.350 -0.010 0.000 0.268 121 T C 2.478 177.117 174.700 -0.101 0.000 1.044 121 T CA 1.553 63.589 62.100 -0.106 0.000 1.139 121 T CB -0.575 68.345 68.868 0.087 0.000 0.867 121 T HN 0.403 nan 8.240 nan 0.000 0.454 122 G N 1.596 110.401 108.800 0.007 0.000 2.459 122 G HA2 -0.187 3.767 3.960 -0.010 0.000 0.217 122 G HA3 -0.187 3.767 3.960 -0.010 0.000 0.217 122 G C 1.522 176.434 174.900 0.022 0.000 1.183 122 G CA 1.003 46.175 45.100 0.121 0.000 0.776 122 G HN 0.443 nan 8.290 nan 0.000 0.552 123 L N 0.816 121.927 121.223 -0.187 0.000 2.013 123 L HA -0.110 4.224 4.340 -0.010 0.000 0.212 123 L C 2.926 179.554 176.870 -0.403 0.000 1.073 123 L CA 1.701 56.183 54.840 -0.598 0.000 0.753 123 L CB -0.603 41.237 42.059 -0.365 0.000 0.890 123 L HN 0.093 nan 8.230 nan 0.000 0.432 124 V N 0.080 119.747 119.914 -0.411 0.000 2.332 124 V HA -0.251 3.863 4.120 -0.010 0.000 0.248 124 V C 2.566 178.360 176.094 -0.500 0.000 1.055 124 V CA 1.936 63.888 62.300 -0.581 0.000 1.038 124 V CB -1.532 29.635 31.823 -1.094 0.000 0.651 124 V HN 0.671 nan 8.190 nan 0.000 0.450 125 G N -0.880 107.727 108.800 -0.322 0.000 2.421 125 G HA2 -0.100 3.854 3.960 -0.010 0.000 0.217 125 G HA3 -0.100 3.854 3.960 -0.010 0.000 0.217 125 G C 1.723 176.765 174.900 0.237 0.000 1.143 125 G CA 0.840 46.011 45.100 0.119 0.000 0.784 125 G HN 0.602 nan 8.290 nan 0.000 0.541 126 A N 0.451 123.395 122.820 0.206 0.000 1.972 126 A HA 0.183 4.497 4.320 -0.010 0.000 0.219 126 A C 2.129 179.734 177.584 0.034 0.000 1.169 126 A CA 0.889 53.020 52.037 0.157 0.000 0.635 126 A CB -0.219 18.773 19.000 -0.014 0.000 0.810 126 A HN 0.356 nan 8.150 nan 0.000 0.446 127 L N -0.183 121.016 121.223 -0.040 0.000 2.667 127 L HA 0.102 4.436 4.340 -0.010 0.000 0.232 127 L C 0.044 176.925 176.870 0.018 0.000 1.138 127 L CA -0.274 54.552 54.840 -0.024 0.000 0.921 127 L CB -0.036 41.961 42.059 -0.104 0.000 1.180 127 L HN 0.064 nan 8.230 nan 0.000 0.487 128 T N 0.402 114.979 114.554 0.039 0.000 2.814 128 T HA 0.076 4.420 4.350 -0.010 0.000 0.297 128 T C 1.019 175.787 174.700 0.114 0.000 0.956 128 T CA -0.206 61.955 62.100 0.102 0.000 1.123 128 T CB 1.432 70.427 68.868 0.213 0.000 0.902 128 T HN 0.064 nan 8.240 nan 0.000 0.528 129 K N 1.876 122.356 120.400 0.133 0.000 2.155 129 K HA 0.058 4.372 4.320 -0.010 0.000 0.203 129 K C 0.616 177.298 176.600 0.136 0.000 1.052 129 K CA 0.366 56.751 56.287 0.164 0.000 0.948 129 K CB -0.107 32.461 32.500 0.113 0.000 0.728 129 K HN 0.400 nan 8.250 nan 0.000 0.448 130 V N 2.663 122.603 119.914 0.043 0.000 2.439 130 V HA -0.023 4.091 4.120 -0.010 0.000 0.271 130 V C 0.879 176.951 176.094 -0.037 0.000 1.040 130 V CA -0.380 61.861 62.300 -0.099 0.000 1.002 130 V CB 0.263 31.779 31.823 -0.511 0.000 1.000 130 V HN 0.172 nan 8.190 nan 0.000 0.477 131 Y N 4.554 124.794 120.300 -0.100 0.000 2.128 131 Y HA -0.249 4.294 4.550 -0.011 0.000 0.284 131 Y C 2.505 178.438 175.900 0.055 0.000 1.154 131 Y CA 2.264 60.300 58.100 -0.106 0.000 1.149 131 Y CB -0.055 38.419 38.460 0.024 0.000 0.976 131 Y HN 0.635 nan 8.280 nan 0.000 0.505 132 S N -0.501 115.219 115.700 0.033 0.000 2.370 132 S HA -0.208 4.256 4.470 -0.010 0.000 0.226 132 S C 1.744 176.506 174.600 0.270 0.000 1.033 132 S CA 1.402 59.675 58.200 0.122 0.000 1.011 132 S CB -0.702 62.570 63.200 0.121 0.000 0.852 132 S HN 0.510 nan 8.310 nan 0.000 0.457 133 Y N 2.103 122.429 120.300 0.045 0.000 2.274 133 Y HA -0.024 4.519 4.550 -0.011 0.000 0.290 133 Y C 2.311 178.250 175.900 0.065 0.000 1.145 133 Y CA 0.286 58.399 58.100 0.022 0.000 1.203 133 Y CB -0.889 37.621 38.460 0.084 0.000 0.984 133 Y HN 0.251 nan 8.280 nan 0.000 0.533 134 R N -0.855 119.746 120.500 0.169 0.000 2.117 134 R HA -0.193 4.141 4.340 -0.010 0.000 0.243 134 R C 1.994 178.329 176.300 0.058 0.000 1.143 134 R CA 1.857 58.016 56.100 0.097 0.000 0.968 134 R CB -0.724 29.403 30.300 -0.289 0.000 0.863 134 R HN 0.258 nan 8.270 nan 0.000 0.444 135 F N -0.217 119.817 119.950 0.141 0.000 2.259 135 F HA -0.089 4.433 4.527 -0.009 0.000 0.298 135 F C 2.330 178.231 175.800 0.169 0.000 1.088 135 F CA 0.560 58.643 58.000 0.139 0.000 1.358 135 F CB -0.497 38.477 39.000 -0.043 0.000 1.040 135 F HN -0.230 nan 8.300 nan 0.000 0.505 136 V N -0.997 119.020 119.914 0.171 0.000 2.343 136 V HA -0.312 3.802 4.120 -0.010 0.000 0.247 136 V C 2.021 178.043 176.094 -0.119 0.000 1.051 136 V CA 1.782 64.040 62.300 -0.070 0.000 1.036 136 V CB -0.761 30.856 31.823 -0.344 0.000 0.654 136 V HN 0.435 nan 8.190 nan 0.000 0.451 137 W N -1.425 119.921 121.300 0.076 0.000 2.388 137 W HA -0.155 4.500 4.660 -0.008 0.000 0.294 137 W C 2.424 178.922 176.519 -0.035 0.000 1.212 137 W CA 0.891 58.242 57.345 0.010 0.000 1.271 137 W CB -0.513 28.956 29.460 0.015 0.000 1.126 137 W HN 0.358 nan 8.180 nan 0.000 0.535 138 W N 1.369 122.659 121.300 -0.015 0.000 2.333 138 W HA -0.269 4.385 4.660 -0.011 0.000 0.316 138 W C 2.456 178.920 176.519 -0.093 0.000 1.215 138 W CA 3.200 60.400 57.345 -0.242 0.000 1.278 138 W CB -0.827 28.453 29.460 -0.300 0.000 1.154 138 W HN -0.131 nan 8.180 nan 0.000 0.486 139 A N 0.752 123.716 122.820 0.240 0.000 1.884 139 A HA -0.277 4.037 4.320 -0.010 0.000 0.219 139 A C 2.040 179.529 177.584 -0.158 0.000 1.197 139 A CA 2.610 54.666 52.037 0.032 0.000 0.637 139 A CB -1.277 17.836 19.000 0.188 0.000 0.827 139 A HN 0.448 nan 8.150 nan 0.000 0.450 140 I N -0.716 119.811 120.570 -0.072 0.000 2.163 140 I HA -0.248 3.916 4.170 -0.010 0.000 0.243 140 I C 2.841 178.900 176.117 -0.096 0.000 1.085 140 I CA 1.677 62.941 61.300 -0.061 0.000 1.347 140 I CB -0.371 37.637 38.000 0.014 0.000 1.044 140 I HN 0.441 nan 8.210 nan 0.000 0.408 141 S N 0.014 115.635 115.700 -0.131 0.000 2.382 141 S HA -0.180 4.284 4.470 -0.010 0.000 0.228 141 S C 2.038 176.479 174.600 -0.266 0.000 1.027 141 S CA 2.163 60.259 58.200 -0.174 0.000 0.991 141 S CB -0.316 62.759 63.200 -0.207 0.000 0.823 141 S HN 0.435 nan 8.310 nan 0.000 0.469 142 T N 1.838 116.117 114.554 -0.458 0.000 2.777 142 T HA 0.084 4.428 4.350 -0.010 0.000 0.266 142 T C 2.083 176.643 174.700 -0.233 0.000 1.040 142 T CA 1.194 63.013 62.100 -0.468 0.000 1.141 142 T CB -0.633 67.710 68.868 -0.875 0.000 0.868 142 T HN 0.519 nan 8.240 nan 0.000 0.444 143 A N 1.402 124.110 122.820 -0.186 0.000 1.933 143 A HA 0.144 4.458 4.320 -0.010 0.000 0.218 143 A C 2.598 180.167 177.584 -0.025 0.000 1.175 143 A CA 1.802 53.789 52.037 -0.084 0.000 0.628 143 A CB -0.988 17.967 19.000 -0.075 0.000 0.814 143 A HN 0.503 nan 8.150 nan 0.000 0.444 144 A N -0.594 122.202 122.820 -0.040 0.000 1.873 144 A HA -0.093 4.221 4.320 -0.010 0.000 0.215 144 A C 2.278 179.914 177.584 0.086 0.000 1.186 144 A CA 1.795 53.844 52.037 0.020 0.000 0.616 144 A CB -0.564 18.431 19.000 -0.009 0.000 0.823 144 A HN 0.598 nan 8.150 nan 0.000 0.442 145 M N -0.302 119.309 119.600 0.017 0.000 2.065 145 M HA -0.162 4.312 4.480 -0.010 0.000 0.259 145 M C 2.091 178.430 176.300 0.064 0.000 1.071 145 M CA 1.952 57.284 55.300 0.053 0.000 1.109 145 M CB -0.445 32.154 32.600 -0.002 0.000 1.313 145 M HN 0.417 nan 8.290 nan 0.000 0.408 146 L N -0.466 120.778 121.223 0.035 0.000 2.064 146 L HA -0.309 4.025 4.340 -0.010 0.000 0.216 146 L C 2.614 179.552 176.870 0.113 0.000 1.077 146 L CA 2.185 57.059 54.840 0.057 0.000 0.766 146 L CB -1.183 40.902 42.059 0.043 0.000 0.890 146 L HN 0.473 nan 8.230 nan 0.000 0.435 147 Y N 0.601 120.907 120.300 0.010 0.000 2.089 147 Y HA -0.269 4.275 4.550 -0.010 0.000 0.282 147 Y C 2.439 178.368 175.900 0.049 0.000 1.139 147 Y CA 1.667 59.778 58.100 0.019 0.000 1.123 147 Y CB -0.348 38.101 38.460 -0.020 0.000 0.980 147 Y HN -0.012 nan 8.280 nan 0.000 0.493 148 I N 0.269 120.814 120.570 -0.041 0.000 2.185 148 I HA -0.378 3.786 4.170 -0.010 0.000 0.246 148 I C 2.285 178.249 176.117 -0.256 0.000 1.088 148 I CA 1.725 62.920 61.300 -0.176 0.000 1.347 148 I CB -0.475 37.546 38.000 0.035 0.000 1.041 148 I HN 0.340 nan 8.210 nan 0.000 0.415 149 L N -1.248 119.881 121.223 -0.157 0.000 2.217 149 L HA -0.194 4.140 4.340 -0.010 0.000 0.211 149 L C 2.527 179.311 176.870 -0.145 0.000 1.107 149 L CA 0.895 55.612 54.840 -0.204 0.000 0.783 149 L CB -0.660 41.291 42.059 -0.181 0.000 0.919 149 L HN 0.231 nan 8.230 nan 0.000 0.442 150 Y N 1.004 121.192 120.300 -0.187 0.000 2.109 150 Y HA -0.247 4.297 4.550 -0.010 0.000 0.285 150 Y C 2.593 178.423 175.900 -0.117 0.000 1.131 150 Y CA 2.066 60.132 58.100 -0.056 0.000 1.121 150 Y CB -0.145 38.319 38.460 0.007 0.000 0.987 150 Y HN 0.013 nan 8.280 nan 0.000 0.495 151 V N -0.601 119.243 119.914 -0.117 0.000 3.026 151 V HA -0.198 3.916 4.120 -0.010 0.000 0.265 151 V C 1.718 177.537 176.094 -0.459 0.000 1.121 151 V CA 1.761 63.912 62.300 -0.249 0.000 1.142 151 V CB -0.770 30.803 31.823 -0.417 0.000 0.730 151 V HN 0.490 nan 8.190 nan 0.000 0.503 152 L N -1.986 118.985 121.223 -0.421 0.000 2.130 152 L HA 0.143 4.477 4.340 -0.010 0.000 0.200 152 L C 2.325 179.222 176.870 0.046 0.000 1.075 152 L CA 1.427 56.072 54.840 -0.324 0.000 0.768 152 L CB -0.521 41.366 42.059 -0.286 0.000 0.933 152 L HN 0.396 nan 8.230 nan 0.000 0.451 153 F N 0.785 120.547 119.950 -0.314 0.000 2.016 153 F HA -0.100 4.421 4.527 -0.010 0.000 0.290 153 F C 1.858 177.424 175.800 -0.389 0.000 1.166 153 F CA 1.196 58.932 58.000 -0.440 0.000 1.156 153 F CB -0.555 37.946 39.000 -0.832 0.000 0.995 153 F HN -0.131 nan 8.300 nan 0.000 0.477 154 F N 0.321 120.099 119.950 -0.286 0.000 2.772 154 F HA 0.207 4.728 4.527 -0.010 0.000 0.302 154 F C 1.769 177.424 175.800 -0.241 0.000 1.225 154 F CA 0.604 58.346 58.000 -0.430 0.000 1.429 154 F CB -0.909 37.648 39.000 -0.738 0.000 1.104 154 F HN 0.147 nan 8.300 nan 0.000 0.550 155 G N -1.533 107.268 108.800 0.002 0.000 2.645 155 G HA2 -0.015 3.939 3.960 -0.010 0.000 0.208 155 G HA3 -0.015 3.939 3.960 -0.010 0.000 0.208 155 G C 1.034 176.063 174.900 0.215 0.000 1.264 155 G CA 0.055 45.216 45.100 0.101 0.000 0.586 155 G HN 0.081 nan 8.290 nan 0.000 0.952 156 F N 2.762 122.649 119.950 -0.106 0.000 2.558 156 F HA 0.158 4.679 4.527 -0.010 0.000 0.298 156 F C 2.752 178.265 175.800 -0.478 0.000 1.119 156 F CA 0.905 58.706 58.000 -0.332 0.000 1.451 156 F CB -0.723 38.036 39.000 -0.402 0.000 1.091 156 F HN 0.042 nan 8.300 nan 0.000 0.563 157 T N -0.281 114.326 114.554 0.089 0.000 2.668 157 T HA -0.180 4.164 4.350 -0.010 0.000 0.262 157 T C 2.355 177.037 174.700 -0.030 0.000 1.045 157 T CA 2.028 64.203 62.100 0.125 0.000 1.152 157 T CB -0.583 68.304 68.868 0.031 0.000 0.864 157 T HN 0.374 nan 8.240 nan 0.000 0.419 158 S N 1.467 117.145 115.700 -0.037 0.000 2.402 158 S HA -0.155 4.309 4.470 -0.010 0.000 0.233 158 S C 1.935 176.490 174.600 -0.074 0.000 1.030 158 S CA 1.482 59.655 58.200 -0.045 0.000 1.003 158 S CB -0.375 62.810 63.200 -0.025 0.000 0.813 158 S HN 0.475 nan 8.310 nan 0.000 0.477 159 K N 1.053 121.381 120.400 -0.120 0.000 2.305 159 K HA 0.279 4.593 4.320 -0.010 0.000 0.199 159 K C 2.134 178.608 176.600 -0.209 0.000 1.047 159 K CA 0.669 56.856 56.287 -0.167 0.000 0.976 159 K CB -0.367 31.998 32.500 -0.225 0.000 0.765 159 K HN 0.452 nan 8.250 nan 0.000 0.474 160 A N 1.213 123.884 122.820 -0.250 0.000 1.874 160 A HA -0.051 4.263 4.320 -0.010 0.000 0.214 160 A C 0.952 178.483 177.584 -0.087 0.000 1.189 160 A CA 0.843 52.750 52.037 -0.216 0.000 0.615 160 A CB -0.204 18.654 19.000 -0.237 0.000 0.830 160 A HN 0.358 nan 8.150 nan 0.000 0.443 161 E N 0.614 120.781 120.200 -0.055 0.000 2.888 161 E HA 0.159 4.503 4.350 -0.010 0.000 0.271 161 E C -0.182 176.393 176.600 -0.042 0.000 1.527 161 E CA 0.137 56.518 56.400 -0.032 0.000 1.700 161 E CB -0.221 29.465 29.700 -0.023 0.000 1.410 161 E HN 0.428 nan 8.360 nan 0.000 0.445 162 S N -1.014 114.654 115.700 -0.053 0.000 2.506 162 S HA 0.084 4.548 4.470 -0.010 0.000 0.255 162 S C 0.718 175.287 174.600 -0.052 0.000 0.976 162 S CA -0.376 57.794 58.200 -0.050 0.000 1.493 162 S CB 0.341 63.507 63.200 -0.057 0.000 1.241 162 S HN 0.136 nan 8.310 nan 0.000 0.655 163 M N 1.623 121.187 119.600 -0.059 0.000 1.933 163 M HA 0.418 4.892 4.480 -0.010 0.000 0.179 163 M C 0.490 176.768 176.300 -0.037 0.000 1.460 163 M CA 0.652 55.920 55.300 -0.054 0.000 1.350 163 M CB -0.773 31.786 32.600 -0.068 0.000 0.864 163 M HN -0.003 nan 8.290 nan 0.000 0.612 164 R N 0.288 120.768 120.500 -0.032 0.000 2.778 164 R HA 0.311 4.644 4.340 -0.010 0.000 0.277 164 R C -1.735 174.552 176.300 -0.021 0.000 0.977 164 R CA -1.676 54.409 56.100 -0.024 0.000 0.950 164 R CB 1.205 31.491 30.300 -0.022 0.000 1.165 164 R HN 0.223 nan 8.270 nan 0.000 0.474 165 P HA -0.188 nan 4.420 nan 0.000 0.221 165 P C -0.008 177.282 177.300 -0.017 0.000 1.145 165 P CA 1.445 64.535 63.100 -0.015 0.000 0.795 165 P CB 0.392 32.083 31.700 -0.015 0.000 0.775 166 E N 0.075 120.261 120.200 -0.023 0.000 2.016 166 E HA -0.080 4.263 4.350 -0.010 0.000 0.190 166 E C 2.265 178.846 176.600 -0.032 0.000 0.985 166 E CA 0.851 57.232 56.400 -0.031 0.000 0.802 166 E CB -0.921 28.756 29.700 -0.037 0.000 0.762 166 E HN -0.013 nan 8.360 nan 0.000 0.448 167 V N 2.024 121.920 119.914 -0.029 0.000 2.231 167 V HA -0.339 3.775 4.120 -0.010 0.000 0.248 167 V C 2.483 178.593 176.094 0.026 0.000 1.054 167 V CA 2.128 64.415 62.300 -0.021 0.000 1.015 167 V CB -0.960 30.843 31.823 -0.033 0.000 0.638 167 V HN 0.391 nan 8.190 nan 0.000 0.444 168 A N 0.517 123.349 122.820 0.020 0.000 1.978 168 A HA -0.234 4.080 4.320 -0.010 0.000 0.220 168 A C 2.485 180.112 177.584 0.073 0.000 1.170 168 A CA 2.583 54.655 52.037 0.057 0.000 0.636 168 A CB -0.644 18.368 19.000 0.019 0.000 0.810 168 A HN 0.737 nan 8.150 nan 0.000 0.448 169 S N -1.663 114.049 115.700 0.021 0.000 2.388 169 S HA -0.088 4.376 4.470 -0.010 0.000 0.223 169 S C 1.879 176.458 174.600 -0.035 0.000 1.034 169 S CA 1.446 59.641 58.200 -0.009 0.000 0.963 169 S CB -0.998 62.188 63.200 -0.024 0.000 0.827 169 S HN 0.435 nan 8.310 nan 0.000 0.481 170 T N 2.260 116.790 114.554 -0.040 0.000 2.674 170 T HA -0.020 4.324 4.350 -0.010 0.000 0.265 170 T C 1.352 175.994 174.700 -0.096 0.000 1.039 170 T CA 1.596 63.641 62.100 -0.091 0.000 1.150 170 T CB -0.672 68.127 68.868 -0.115 0.000 0.864 170 T HN 0.454 nan 8.240 nan 0.000 0.427 171 F N 2.098 121.980 119.950 -0.114 0.000 2.161 171 F HA -0.072 4.449 4.527 -0.010 0.000 0.300 171 F C 2.147 177.913 175.800 -0.057 0.000 1.089 171 F CA 1.276 59.227 58.000 -0.081 0.000 1.282 171 F CB -0.222 38.750 39.000 -0.046 0.000 1.010 171 F HN -0.014 nan 8.300 nan 0.000 0.485 172 K N -0.055 120.191 120.400 -0.256 0.000 2.057 172 K HA -0.130 4.184 4.320 -0.010 0.000 0.207 172 K C 2.075 178.493 176.600 -0.303 0.000 1.049 172 K CA 1.573 57.677 56.287 -0.306 0.000 0.931 172 K CB -0.541 31.912 32.500 -0.079 0.000 0.714 172 K HN 0.201 nan 8.250 nan 0.000 0.440 173 V N 2.017 121.795 119.914 -0.226 0.000 2.255 173 V HA -0.273 3.840 4.120 -0.010 0.000 0.247 173 V C 2.279 178.229 176.094 -0.239 0.000 1.051 173 V CA 1.680 63.866 62.300 -0.190 0.000 1.018 173 V CB -0.416 31.312 31.823 -0.157 0.000 0.641 173 V HN 0.278 nan 8.190 nan 0.000 0.445 174 L N -0.527 120.501 121.223 -0.324 0.000 1.989 174 L HA -0.232 4.102 4.340 -0.010 0.000 0.211 174 L C 2.762 179.464 176.870 -0.281 0.000 1.071 174 L CA 2.067 56.711 54.840 -0.327 0.000 0.749 174 L CB -0.734 41.060 42.059 -0.441 0.000 0.890 174 L HN 0.248 nan 8.230 nan 0.000 0.431 175 R N 0.283 120.470 120.500 -0.522 0.000 2.119 175 R HA -0.214 4.120 4.340 -0.010 0.000 0.246 175 R C 2.078 178.203 176.300 -0.292 0.000 1.146 175 R CA 2.022 57.818 56.100 -0.507 0.000 0.962 175 R CB -0.230 29.591 30.300 -0.798 0.000 0.863 175 R HN 0.465 nan 8.270 nan 0.000 0.442 176 N N -0.088 118.473 118.700 -0.231 0.000 2.142 176 N HA -0.120 4.614 4.740 -0.010 0.000 0.186 176 N C 1.848 177.281 175.510 -0.128 0.000 1.023 176 N CA 1.217 54.173 53.050 -0.157 0.000 0.852 176 N CB -0.391 38.029 38.487 -0.112 0.000 0.998 176 N HN 0.051 nan 8.380 nan 0.000 0.424 177 V N 1.473 121.329 119.914 -0.097 0.000 2.295 177 V HA -0.226 3.888 4.120 -0.010 0.000 0.246 177 V C 2.709 178.807 176.094 0.007 0.000 1.049 177 V CA 2.262 64.553 62.300 -0.015 0.000 1.024 177 V CB -1.164 30.683 31.823 0.041 0.000 0.648 177 V HN 0.540 nan 8.190 nan 0.000 0.447 178 T N -1.627 112.890 114.554 -0.062 0.000 2.674 178 T HA -0.180 4.163 4.350 -0.010 0.000 0.265 178 T C 1.844 176.368 174.700 -0.294 0.000 1.039 178 T CA 1.813 63.766 62.100 -0.246 0.000 1.150 178 T CB -0.815 67.710 68.868 -0.572 0.000 0.864 178 T HN 0.190 nan 8.240 nan 0.000 0.427 179 V N 1.492 121.217 119.914 -0.316 0.000 2.453 179 V HA -0.146 3.968 4.120 -0.010 0.000 0.252 179 V C 2.876 178.886 176.094 -0.140 0.000 1.068 179 V CA 1.615 63.743 62.300 -0.288 0.000 1.070 179 V CB -0.719 30.852 31.823 -0.419 0.000 0.664 179 V HN 0.462 nan 8.190 nan 0.000 0.461 180 V N -0.882 118.981 119.914 -0.085 0.000 2.379 180 V HA -0.086 4.028 4.120 -0.010 0.000 0.243 180 V C 2.114 178.253 176.094 0.076 0.000 1.035 180 V CA 1.428 63.716 62.300 -0.020 0.000 1.035 180 V CB -0.256 31.548 31.823 -0.030 0.000 0.673 180 V HN 0.402 nan 8.190 nan 0.000 0.457 181 L N -1.850 119.463 121.223 0.149 0.000 2.131 181 L HA -0.089 4.245 4.340 -0.010 0.000 0.206 181 L C 2.462 179.594 176.870 0.436 0.000 1.087 181 L CA 1.421 56.410 54.840 0.248 0.000 0.767 181 L CB -0.542 41.684 42.059 0.278 0.000 0.917 181 L HN 0.396 nan 8.230 nan 0.000 0.441 182 W N 0.901 122.256 121.300 0.092 0.000 2.381 182 W HA -0.157 4.498 4.660 -0.008 0.000 0.301 182 W C 3.005 179.594 176.519 0.118 0.000 1.205 182 W CA 1.378 58.761 57.345 0.063 0.000 1.285 182 W CB -1.029 28.354 29.460 -0.128 0.000 1.133 182 W HN 0.213 nan 8.180 nan 0.000 0.521 183 S N -0.416 115.451 115.700 0.278 0.000 2.547 183 S HA 0.041 4.505 4.470 -0.010 0.000 0.235 183 S C 1.779 176.486 174.600 0.179 0.000 0.980 183 S CA 0.906 59.208 58.200 0.168 0.000 0.941 183 S CB -0.601 62.641 63.200 0.069 0.000 0.763 183 S HN 0.130 nan 8.310 nan 0.000 0.532 184 A N 0.614 123.556 122.820 0.203 0.000 1.935 184 A HA 0.219 4.532 4.320 -0.010 0.000 0.214 184 A C 1.759 179.455 177.584 0.187 0.000 1.178 184 A CA 0.464 52.581 52.037 0.133 0.000 0.640 184 A CB -0.918 18.100 19.000 0.030 0.000 0.825 184 A HN 0.480 nan 8.150 nan 0.000 0.447 185 Y N 0.527 120.921 120.300 0.156 0.000 2.102 185 Y HA -0.193 4.351 4.550 -0.011 0.000 0.280 185 Y C -0.322 175.793 175.900 0.357 0.000 1.178 185 Y CA 2.671 60.921 58.100 0.251 0.000 1.146 185 Y CB -1.658 36.721 38.460 -0.133 0.000 0.968 185 Y HN 0.314 nan 8.280 nan 0.000 0.504 186 P HA -0.113 nan 4.420 nan 0.000 0.221 186 P C 1.532 179.231 177.300 0.664 0.000 1.150 186 P CA 1.342 64.713 63.100 0.452 0.000 0.800 186 P CB 0.080 31.872 31.700 0.153 0.000 0.787 187 V N -0.994 119.180 119.914 0.432 0.000 2.407 187 V HA -0.138 3.976 4.120 -0.010 0.000 0.245 187 V C 2.377 178.632 176.094 0.269 0.000 1.041 187 V CA 1.406 63.902 62.300 0.326 0.000 1.040 187 V CB -1.140 30.803 31.823 0.200 0.000 0.671 187 V HN -0.047 nan 8.190 nan 0.000 0.455 188 V N -0.892 119.159 119.914 0.229 0.000 2.295 188 V HA -0.293 3.821 4.120 -0.010 0.000 0.246 188 V C 2.047 178.252 176.094 0.184 0.000 1.049 188 V CA 2.461 64.786 62.300 0.041 0.000 1.024 188 V CB -0.755 30.907 31.823 -0.269 0.000 0.648 188 V HN 0.758 nan 8.190 nan 0.000 0.447 189 W N 0.197 121.670 121.300 0.289 0.000 2.363 189 W HA -0.222 4.432 4.660 -0.010 0.000 0.296 189 W C 2.224 178.896 176.519 0.254 0.000 1.212 189 W CA 1.548 59.134 57.345 0.402 0.000 1.260 189 W CB -0.066 29.767 29.460 0.622 0.000 1.131 189 W HN 0.233 nan 8.180 nan 0.000 0.530 190 L N 1.450 123.107 121.223 0.723 0.000 2.141 190 L HA -0.098 4.236 4.340 -0.010 0.000 0.209 190 L C 2.094 179.100 176.870 0.226 0.000 1.094 190 L CA 2.225 57.302 54.840 0.396 0.000 0.763 190 L CB -0.898 41.198 42.059 0.063 0.000 0.908 190 L HN 0.323 nan 8.230 nan 0.000 0.437 191 I N -3.554 117.119 120.570 0.171 0.000 3.427 191 I HA 0.361 4.525 4.170 -0.010 0.000 0.288 191 I C 1.305 177.456 176.117 0.055 0.000 1.249 191 I CA 0.203 61.559 61.300 0.094 0.000 1.421 191 I CB -0.874 37.160 38.000 0.058 0.000 1.086 191 I HN 0.127 nan 8.210 nan 0.000 0.448 192 G N 0.505 109.327 108.800 0.036 0.000 2.588 192 G HA2 0.091 4.045 3.960 -0.010 0.000 0.278 192 G HA3 0.091 4.045 3.960 -0.010 0.000 0.278 192 G C 0.635 175.516 174.900 -0.031 0.000 1.307 192 G CA 0.186 45.268 45.100 -0.030 0.000 1.016 192 G HN 0.149 nan 8.290 nan 0.000 0.503 193 S N -1.012 114.673 115.700 -0.026 0.000 2.440 193 S HA -0.103 4.361 4.470 -0.010 0.000 0.238 193 S C 1.785 176.386 174.600 0.001 0.000 1.010 193 S CA 1.786 59.994 58.200 0.013 0.000 0.972 193 S CB -0.275 62.948 63.200 0.038 0.000 0.774 193 S HN 0.620 nan 8.310 nan 0.000 0.501 194 E N -0.311 119.764 120.200 -0.208 0.000 2.465 194 E HA 0.238 4.582 4.350 -0.010 0.000 0.191 194 E C 1.046 177.129 176.600 -0.861 0.000 1.053 194 E CA 0.135 56.237 56.400 -0.497 0.000 0.869 194 E CB 0.558 29.749 29.700 -0.849 0.000 0.977 194 E HN 0.531 nan 8.360 nan 0.000 0.483 195 G N 1.163 109.719 108.800 -0.407 0.000 3.190 195 G HA2 0.551 4.505 3.960 -0.010 0.000 0.191 195 G HA3 0.551 4.505 3.960 -0.010 0.000 0.191 195 G C -0.481 174.570 174.900 0.251 0.000 1.523 195 G CA 0.071 45.028 45.100 -0.238 0.000 0.842 195 G HN 0.216 nan 8.290 nan 0.000 0.782 196 A N -0.590 122.440 122.820 0.351 0.000 2.272 196 A HA 0.578 4.892 4.320 -0.010 0.000 0.275 196 A C 1.345 179.052 177.584 0.205 0.000 1.096 196 A CA 0.576 52.834 52.037 0.368 0.000 0.822 196 A CB 0.551 19.705 19.000 0.256 0.000 1.088 196 A HN 1.414 nan 8.150 nan 0.000 0.495 197 G N -0.627 108.266 108.800 0.156 0.000 3.181 197 G HA2 0.221 4.175 3.960 -0.010 0.000 0.219 197 G HA3 0.221 4.175 3.960 -0.010 0.000 0.219 197 G C 0.933 175.868 174.900 0.058 0.000 1.182 197 G CA 0.337 45.490 45.100 0.088 0.000 0.791 197 G HN 0.623 nan 8.290 nan 0.000 0.537 198 I N -0.255 120.352 120.570 0.061 0.000 2.229 198 I HA -0.164 4.000 4.170 -0.010 0.000 0.250 198 I C 0.544 176.675 176.117 0.023 0.000 1.096 198 I CA 0.988 62.311 61.300 0.038 0.000 1.358 198 I CB -0.284 37.739 38.000 0.038 0.000 1.047 198 I HN -0.047 nan 8.210 nan 0.000 0.422 199 V N 1.282 121.208 119.914 0.020 0.000 2.760 199 V HA 0.334 4.448 4.120 -0.010 0.000 0.309 199 V C -2.174 173.925 176.094 0.008 0.000 1.077 199 V CA -1.447 60.856 62.300 0.005 0.000 0.910 199 V CB 2.289 34.102 31.823 -0.017 0.000 1.008 199 V HN -0.042 nan 8.190 nan 0.000 0.424 200 P HA 0.107 nan 4.420 nan 0.000 0.272 200 P C 0.784 178.101 177.300 0.028 0.000 1.240 200 P CA -0.251 62.864 63.100 0.025 0.000 0.791 200 P CB 1.162 32.883 31.700 0.036 0.000 0.978 201 L N 1.719 122.972 121.223 0.050 0.000 2.191 201 L HA -0.165 4.169 4.340 -0.010 0.000 0.212 201 L C 2.220 179.149 176.870 0.099 0.000 1.103 201 L CA 1.792 56.680 54.840 0.080 0.000 0.769 201 L CB -1.260 40.875 42.059 0.126 0.000 0.908 201 L HN 0.434 nan 8.230 nan 0.000 0.438 202 N N 0.077 118.845 118.700 0.114 0.000 2.000 202 N HA -0.291 4.443 4.740 -0.010 0.000 0.198 202 N C 2.139 177.747 175.510 0.164 0.000 1.057 202 N CA 2.127 55.286 53.050 0.182 0.000 0.858 202 N CB -0.341 38.251 38.487 0.175 0.000 1.057 202 N HN 0.602 nan 8.380 nan 0.000 0.423 203 I N 0.221 120.830 120.570 0.064 0.000 2.361 203 I HA -0.184 3.979 4.170 -0.010 0.000 0.251 203 I C 2.226 178.253 176.117 -0.150 0.000 1.133 203 I CA 1.538 62.803 61.300 -0.058 0.000 1.413 203 I CB -0.358 37.607 38.000 -0.058 0.000 1.073 203 I HN 0.345 nan 8.210 nan 0.000 0.424 204 E N 0.723 120.848 120.200 -0.125 0.000 2.204 204 E HA -0.186 4.158 4.350 -0.010 0.000 0.194 204 E C 1.837 178.288 176.600 -0.248 0.000 0.989 204 E CA 1.743 57.987 56.400 -0.260 0.000 0.824 204 E CB 0.010 29.595 29.700 -0.193 0.000 0.756 204 E HN 0.572 nan 8.360 nan 0.000 0.477 205 T N 1.711 116.223 114.554 -0.070 0.000 2.942 205 T HA -0.017 4.327 4.350 -0.010 0.000 0.265 205 T C 1.781 176.458 174.700 -0.038 0.000 1.062 205 T CA 0.194 62.292 62.100 -0.003 0.000 1.139 205 T CB 0.015 68.901 68.868 0.030 0.000 0.883 205 T HN 0.150 nan 8.240 nan 0.000 0.468 206 L N 0.940 122.020 121.223 -0.239 0.000 2.005 206 L HA -0.013 4.320 4.340 -0.010 0.000 0.207 206 L C 2.309 178.966 176.870 -0.356 0.000 1.072 206 L CA 1.595 56.075 54.840 -0.600 0.000 0.744 206 L CB -0.617 40.820 42.059 -1.036 0.000 0.895 206 L HN 0.293 nan 8.230 nan 0.000 0.433 207 L N -0.721 120.311 121.223 -0.318 0.000 1.997 207 L HA -0.320 4.014 4.340 -0.010 0.000 0.216 207 L C 2.595 179.389 176.870 -0.127 0.000 1.074 207 L CA 1.583 56.261 54.840 -0.269 0.000 0.763 207 L CB -0.753 41.094 42.059 -0.353 0.000 0.890 207 L HN 0.173 nan 8.230 nan 0.000 0.434 208 F N -1.024 118.867 119.950 -0.097 0.000 2.269 208 F HA -0.245 4.276 4.527 -0.011 0.000 0.301 208 F C 2.439 178.280 175.800 0.068 0.000 1.082 208 F CA 1.046 59.032 58.000 -0.023 0.000 1.360 208 F CB -0.682 38.392 39.000 0.123 0.000 1.041 208 F HN 0.156 nan 8.300 nan 0.000 0.512 209 M N -0.612 119.119 119.600 0.219 0.000 2.200 209 M HA -0.103 4.371 4.480 -0.010 0.000 0.265 209 M C 1.960 178.272 176.300 0.020 0.000 1.066 209 M CA 1.293 56.686 55.300 0.155 0.000 1.127 209 M CB -0.538 32.118 32.600 0.093 0.000 1.379 209 M HN 0.001 nan 8.290 nan 0.000 0.420 210 V N 1.215 121.103 119.914 -0.043 0.000 2.307 210 V HA -0.268 3.845 4.120 -0.010 0.000 0.245 210 V C 2.460 178.548 176.094 -0.010 0.000 1.045 210 V CA 1.266 63.527 62.300 -0.065 0.000 1.024 210 V CB -0.684 31.069 31.823 -0.117 0.000 0.651 210 V HN 0.371 nan 8.190 nan 0.000 0.449 211 L N -0.202 121.022 121.223 0.001 0.000 2.093 211 L HA -0.130 4.204 4.340 -0.010 0.000 0.208 211 L C 2.141 179.093 176.870 0.137 0.000 1.085 211 L CA 1.784 56.635 54.840 0.017 0.000 0.755 211 L CB -0.914 41.029 42.059 -0.193 0.000 0.904 211 L HN 0.306 nan 8.230 nan 0.000 0.435 212 D N -0.802 119.713 120.400 0.191 0.000 2.097 212 D HA -0.118 4.516 4.640 -0.010 0.000 0.197 212 D C 2.392 178.771 176.300 0.133 0.000 0.984 212 D CA 1.202 55.344 54.000 0.237 0.000 0.826 212 D CB -0.108 40.912 40.800 0.366 0.000 0.973 212 D HN 0.095 nan 8.370 nan 0.000 0.460 213 V N 1.493 121.441 119.914 0.056 0.000 2.287 213 V HA -0.256 3.858 4.120 -0.010 0.000 0.248 213 V C 2.628 178.757 176.094 0.058 0.000 1.053 213 V CA 2.133 64.441 62.300 0.013 0.000 1.027 213 V CB -0.717 31.079 31.823 -0.045 0.000 0.646 213 V HN 0.251 nan 8.190 nan 0.000 0.447 214 S N 1.284 117.026 115.700 0.070 0.000 2.345 214 S HA -0.053 4.411 4.470 -0.010 0.000 0.219 214 S C 2.109 176.805 174.600 0.161 0.000 1.031 214 S CA 1.051 59.309 58.200 0.097 0.000 0.984 214 S CB -0.711 62.532 63.200 0.072 0.000 0.874 214 S HN 0.567 nan 8.310 nan 0.000 0.451 215 A N 1.550 124.475 122.820 0.174 0.000 2.178 215 A HA 0.017 4.330 4.320 -0.010 0.000 0.218 215 A C 2.035 179.717 177.584 0.164 0.000 1.157 215 A CA 1.350 53.514 52.037 0.212 0.000 0.689 215 A CB -0.347 18.782 19.000 0.216 0.000 0.787 215 A HN 0.639 nan 8.150 nan 0.000 0.465 216 K N -1.686 118.814 120.400 0.167 0.000 2.378 216 K HA 0.156 4.470 4.320 -0.010 0.000 0.222 216 K C 1.676 178.453 176.600 0.296 0.000 1.178 216 K CA 0.733 57.126 56.287 0.176 0.000 0.827 216 K CB -0.085 32.502 32.500 0.145 0.000 1.412 216 K HN 0.122 nan 8.250 nan 0.000 0.443 217 V N 1.515 121.565 119.914 0.227 0.000 2.407 217 V HA -0.152 3.962 4.120 -0.010 0.000 0.248 217 V C 2.250 178.520 176.094 0.293 0.000 1.055 217 V CA 2.266 64.710 62.300 0.239 0.000 1.049 217 V CB -1.063 30.778 31.823 0.031 0.000 0.662 217 V HN 0.545 nan 8.190 nan 0.000 0.455 218 G N -0.513 108.418 108.800 0.217 0.000 2.414 218 G HA2 -0.274 3.680 3.960 -0.010 0.000 0.215 218 G HA3 -0.274 3.680 3.960 -0.010 0.000 0.215 218 G C 1.534 176.567 174.900 0.222 0.000 1.188 218 G CA 0.925 46.134 45.100 0.181 0.000 0.783 218 G HN 0.469 nan 8.290 nan 0.000 0.537 219 F N 2.493 122.503 119.950 0.100 0.000 2.095 219 F HA -0.006 4.515 4.527 -0.009 0.000 0.298 219 F C 2.577 178.408 175.800 0.051 0.000 1.104 219 F CA 1.815 59.855 58.000 0.068 0.000 1.232 219 F CB -0.602 38.457 39.000 0.098 0.000 0.987 219 F HN 0.114 nan 8.300 nan 0.000 0.475 220 G N 0.946 110.036 108.800 0.484 0.000 2.475 220 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.220 220 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.220 220 G C 1.820 176.680 174.900 -0.067 0.000 1.125 220 G CA 1.139 46.367 45.100 0.213 0.000 0.755 220 G HN 0.459 nan 8.290 nan 0.000 0.565 221 L N -0.059 121.261 121.223 0.162 0.000 2.007 221 L HA 0.043 4.377 4.340 -0.010 0.000 0.205 221 L C 2.909 179.749 176.870 -0.050 0.000 1.073 221 L CA 0.887 55.794 54.840 0.112 0.000 0.744 221 L CB -0.436 41.736 42.059 0.188 0.000 0.898 221 L HN 0.190 nan 8.230 nan 0.000 0.435 222 I N -0.205 120.316 120.570 -0.080 0.000 2.229 222 I HA -0.375 3.789 4.170 -0.010 0.000 0.250 222 I C 2.472 178.446 176.117 -0.238 0.000 1.096 222 I CA 1.330 62.537 61.300 -0.155 0.000 1.358 222 I CB -0.261 37.617 38.000 -0.203 0.000 1.047 222 I HN 0.290 nan 8.210 nan 0.000 0.422 223 L N 0.606 121.632 121.223 -0.328 0.000 2.034 223 L HA -0.043 4.291 4.340 -0.010 0.000 0.203 223 L C 2.013 178.677 176.870 -0.343 0.000 1.074 223 L CA 1.620 56.230 54.840 -0.383 0.000 0.748 223 L CB -0.383 41.400 42.059 -0.459 0.000 0.905 223 L HN 0.074 nan 8.230 nan 0.000 0.439 224 L N -0.006 120.988 121.223 -0.382 0.000 2.749 224 L HA -0.060 4.274 4.340 -0.010 0.000 0.245 224 L C 1.838 178.589 176.870 -0.199 0.000 1.156 224 L CA 0.526 55.108 54.840 -0.430 0.000 0.890 224 L CB -0.526 41.102 42.059 -0.718 0.000 1.036 224 L HN 0.329 nan 8.230 nan 0.000 0.441 225 R N -1.763 118.652 120.500 -0.143 0.000 2.549 225 R HA 0.146 4.480 4.340 -0.010 0.000 0.344 225 R C 1.427 177.683 176.300 -0.072 0.000 0.979 225 R CA 0.026 56.090 56.100 -0.061 0.000 1.140 225 R CB 0.581 30.868 30.300 -0.022 0.000 1.377 225 R HN 0.015 nan 8.270 nan 0.000 0.541 226 S N 0.096 115.725 115.700 -0.119 0.000 2.470 226 S HA 0.063 4.527 4.470 -0.010 0.000 0.222 226 S C 1.441 175.987 174.600 -0.089 0.000 1.024 226 S CA 0.938 59.070 58.200 -0.114 0.000 0.931 226 S CB 0.710 63.812 63.200 -0.163 0.000 0.791 226 S HN 0.610 nan 8.310 nan 0.000 0.513 227 R N -0.217 120.234 120.500 -0.082 0.000 3.997 227 R HA -0.254 4.080 4.340 -0.010 0.000 0.431 227 R C 0.937 177.201 176.300 -0.060 0.000 1.066 227 R CA 1.764 57.838 56.100 -0.043 0.000 1.382 227 R CB -2.869 27.420 30.300 -0.018 0.000 1.978 227 R HN 0.782 nan 8.270 nan 0.000 0.550 228 A N -0.293 122.465 122.820 -0.104 0.000 2.916 228 A HA 0.674 4.988 4.320 -0.010 0.000 0.254 228 A C 1.588 179.075 177.584 -0.161 0.000 1.544 228 A CA 0.977 52.952 52.037 -0.102 0.000 1.224 228 A CB -0.953 17.984 19.000 -0.106 0.000 1.012 228 A HN 2.138 nan 8.150 nan 0.000 0.636 229 I N -3.403 117.092 120.570 -0.126 0.000 4.026 229 I HA 0.456 4.620 4.170 -0.010 0.000 0.324 229 I C 1.168 177.360 176.117 0.124 0.000 1.474 229 I CA 0.207 61.446 61.300 -0.101 0.000 1.107 229 I CB -1.795 36.051 38.000 -0.256 0.000 1.345 229 I HN 1.600 nan 8.210 nan 0.000 0.531 230 F N -0.051 119.935 119.950 0.061 0.000 3.097 230 F HA 0.167 4.688 4.527 -0.010 0.000 0.278 230 F C 0.669 176.512 175.800 0.072 0.000 0.917 230 F CA 0.740 58.778 58.000 0.063 0.000 0.962 230 F CB -1.678 37.366 39.000 0.073 0.000 0.964 230 F HN 2.001 nan 8.300 nan 0.000 0.668 231 G N -0.863 107.982 108.800 0.076 0.000 2.707 231 G HA2 0.983 4.937 3.960 -0.010 0.000 0.299 231 G HA3 0.983 4.937 3.960 -0.010 0.000 0.299 231 G C -0.870 174.060 174.900 0.051 0.000 1.442 231 G CA 1.037 46.181 45.100 0.074 0.000 1.009 231 G HN 2.429 nan 8.290 nan 0.000 0.515 232 E N 0.000 120.215 120.200 0.025 0.000 2.725 232 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 232 E CA 0.000 56.407 56.400 0.012 0.000 0.976 232 E CB 0.000 29.706 29.700 0.011 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440