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 1cwq_1_B 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 EAEAPEPS 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 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 Q N 0.114 119.913 119.800 -0.002 0.000 2.453 3 Q HA 0.301 4.642 4.340 0.002 0.000 0.192 3 Q C 0.779 176.790 176.000 0.017 0.000 0.965 3 Q CA 0.548 56.356 55.803 0.008 0.000 0.836 3 Q CB 0.133 28.872 28.738 0.001 0.000 1.069 3 Q HN 0.758 nan 8.270 nan 0.000 0.594 4 I N 1.016 121.590 120.570 0.006 0.000 3.600 4 I HA 0.110 4.281 4.170 0.002 0.000 0.300 4 I C 0.508 176.626 176.117 0.002 0.000 1.284 4 I CA 0.641 61.945 61.300 0.006 0.000 1.259 4 I CB -0.703 37.295 38.000 -0.004 0.000 1.081 4 I HN 0.335 nan 8.210 nan 0.000 0.465 5 T N -2.769 111.791 114.554 0.010 0.000 3.601 5 T HA 0.251 4.602 4.350 0.002 0.000 0.242 5 T C 0.930 175.658 174.700 0.047 0.000 0.958 5 T CA 0.496 62.592 62.100 -0.007 0.000 1.120 5 T CB 0.022 68.849 68.868 -0.070 0.000 1.154 5 T HN 0.278 nan 8.240 nan 0.000 0.375 6 G N 0.696 109.533 108.800 0.063 0.000 3.302 6 G HA2 0.593 4.554 3.960 0.002 0.000 0.338 6 G HA3 0.593 4.554 3.960 0.002 0.000 0.338 6 G C 0.031 175.050 174.900 0.198 0.000 1.405 6 G CA -0.387 44.837 45.100 0.206 0.000 1.090 6 G HN 0.285 nan 8.290 nan 0.000 0.482 7 R N 1.739 122.368 120.500 0.215 0.000 3.969 7 R HA 0.157 4.498 4.340 0.002 0.000 0.120 7 R C -1.188 175.284 176.300 0.287 0.000 0.681 7 R CA 0.304 56.556 56.100 0.253 0.000 1.259 7 R CB -0.389 30.006 30.300 0.158 0.000 1.619 7 R HN 0.309 nan 8.270 nan 0.000 0.452 8 P HA -0.142 nan 4.420 nan 0.000 0.216 8 P C 0.699 177.977 177.300 -0.037 0.000 1.153 8 P CA 1.423 64.560 63.100 0.061 0.000 0.858 8 P CB -0.100 31.644 31.700 0.073 0.000 0.789 9 E N -0.043 120.208 120.200 0.084 0.000 2.445 9 E HA -0.103 4.249 4.350 0.002 0.000 0.189 9 E C 1.540 178.154 176.600 0.024 0.000 1.069 9 E CA 0.039 56.493 56.400 0.089 0.000 0.871 9 E CB -1.330 28.547 29.700 0.294 0.000 0.991 9 E HN 0.577 nan 8.360 nan 0.000 0.481 10 W N 2.121 123.382 121.300 -0.065 0.000 2.402 10 W HA -0.115 4.547 4.660 0.003 0.000 0.286 10 W C 1.710 178.162 176.519 -0.112 0.000 1.221 10 W CA 0.840 58.158 57.345 -0.045 0.000 1.257 10 W CB -0.708 28.735 29.460 -0.028 0.000 1.120 10 W HN 0.083 nan 8.180 nan 0.000 0.551 11 I N -1.531 118.372 120.570 -1.113 0.000 2.423 11 I HA -0.198 3.974 4.170 0.002 0.000 0.254 11 I C 1.982 177.784 176.117 -0.524 0.000 1.151 11 I CA 1.830 62.376 61.300 -1.256 0.000 1.421 11 I CB -1.112 35.949 38.000 -1.564 0.000 1.079 11 I HN -0.049 nan 8.210 nan 0.000 0.431 12 W N 0.617 121.844 121.300 -0.121 0.000 2.481 12 W HA 0.092 4.753 4.660 0.002 0.000 0.293 12 W C 2.290 178.862 176.519 0.089 0.000 1.201 12 W CA -0.650 56.685 57.345 -0.017 0.000 1.328 12 W CB -0.352 29.101 29.460 -0.011 0.000 1.112 12 W HN 0.089 nan 8.180 nan 0.000 0.546 13 L N 0.982 122.405 121.223 0.333 0.000 2.046 13 L HA -0.132 4.209 4.340 0.002 0.000 0.208 13 L C 2.605 179.668 176.870 0.321 0.000 1.077 13 L CA 2.146 57.183 54.840 0.329 0.000 0.747 13 L CB -1.730 40.474 42.059 0.242 0.000 0.896 13 L HN 0.000 nan 8.230 nan 0.000 0.432 14 A N -0.338 122.687 122.820 0.342 0.000 1.841 14 A HA -0.203 4.118 4.320 0.002 0.000 0.216 14 A C 2.250 179.979 177.584 0.240 0.000 1.199 14 A CA 1.880 54.117 52.037 0.335 0.000 0.621 14 A CB -1.099 18.217 19.000 0.527 0.000 0.835 14 A HN 0.352 nan 8.150 nan 0.000 0.445 15 L N 0.059 121.397 121.223 0.191 0.000 2.043 15 L HA -0.161 4.180 4.340 0.002 0.000 0.212 15 L C 2.338 179.290 176.870 0.137 0.000 1.075 15 L CA 2.797 57.729 54.840 0.154 0.000 0.752 15 L CB -1.761 40.392 42.059 0.158 0.000 0.891 15 L HN 0.420 nan 8.230 nan 0.000 0.432 16 G N -0.790 108.096 108.800 0.144 0.000 2.476 16 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 16 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 16 G C 1.463 176.370 174.900 0.013 0.000 1.164 16 G CA 1.394 46.474 45.100 -0.032 0.000 0.768 16 G HN 0.438 nan 8.290 nan 0.000 0.560 17 T N 1.726 116.393 114.554 0.188 0.000 2.595 17 T HA -0.063 4.288 4.350 0.002 0.000 0.264 17 T C 2.833 177.749 174.700 0.359 0.000 1.058 17 T CA 2.133 64.405 62.100 0.287 0.000 1.166 17 T CB -0.718 68.295 68.868 0.242 0.000 0.863 17 T HN 0.418 nan 8.240 nan 0.000 0.415 18 A N 1.460 124.438 122.820 0.263 0.000 1.884 18 A HA -0.146 4.176 4.320 0.002 0.000 0.219 18 A C 2.373 180.034 177.584 0.128 0.000 1.197 18 A CA 1.818 53.970 52.037 0.193 0.000 0.637 18 A CB -1.183 17.900 19.000 0.139 0.000 0.827 18 A HN 0.512 nan 8.150 nan 0.000 0.450 19 L N -1.396 119.888 121.223 0.102 0.000 2.013 19 L HA -0.259 4.082 4.340 0.002 0.000 0.212 19 L C 2.869 179.786 176.870 0.078 0.000 1.073 19 L CA 1.543 56.419 54.840 0.061 0.000 0.753 19 L CB -0.629 41.448 42.059 0.031 0.000 0.890 19 L HN 0.385 nan 8.230 nan 0.000 0.432 20 M N -0.421 119.252 119.600 0.122 0.000 2.229 20 M HA -0.083 4.398 4.480 0.002 0.000 0.264 20 M C 2.319 178.704 176.300 0.142 0.000 1.063 20 M CA 1.692 57.097 55.300 0.175 0.000 1.114 20 M CB -1.696 31.055 32.600 0.252 0.000 1.387 20 M HN 0.305 nan 8.290 nan 0.000 0.420 21 G N 0.635 109.465 108.800 0.050 0.000 2.464 21 G HA2 -0.131 3.831 3.960 0.002 0.000 0.214 21 G HA3 -0.131 3.831 3.960 0.002 0.000 0.214 21 G C 1.499 176.290 174.900 -0.181 0.000 1.218 21 G CA 0.150 44.995 45.100 -0.424 0.000 0.794 21 G HN 0.271 nan 8.290 nan 0.000 0.542 22 L N 1.646 122.826 121.223 -0.072 0.000 2.129 22 L HA -0.081 4.261 4.340 0.002 0.000 0.212 22 L C 3.053 179.941 176.870 0.031 0.000 1.087 22 L CA 1.917 56.744 54.840 -0.021 0.000 0.757 22 L CB -1.661 40.393 42.059 -0.007 0.000 0.896 22 L HN 0.345 nan 8.230 nan 0.000 0.434 23 G N -0.847 107.990 108.800 0.061 0.000 2.421 23 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 23 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 23 G C 1.603 176.678 174.900 0.293 0.000 1.171 23 G CA 1.278 46.467 45.100 0.149 0.000 0.775 23 G HN 0.343 nan 8.290 nan 0.000 0.543 24 T N 1.715 116.395 114.554 0.210 0.000 2.595 24 T HA -0.105 4.246 4.350 0.002 0.000 0.264 24 T C 2.422 177.216 174.700 0.156 0.000 1.058 24 T CA 1.248 63.471 62.100 0.204 0.000 1.166 24 T CB -0.432 68.473 68.868 0.062 0.000 0.863 24 T HN 0.152 nan 8.240 nan 0.000 0.415 25 L N -0.185 121.068 121.223 0.050 0.000 2.189 25 L HA -0.161 4.180 4.340 0.002 0.000 0.214 25 L C 2.332 179.230 176.870 0.047 0.000 1.097 25 L CA 1.503 56.359 54.840 0.027 0.000 0.764 25 L CB -0.693 41.358 42.059 -0.013 0.000 0.900 25 L HN 0.320 nan 8.230 nan 0.000 0.436 26 Y N 0.510 120.783 120.300 -0.045 0.000 2.090 26 Y HA -0.265 4.286 4.550 0.002 0.000 0.274 26 Y C 2.352 178.205 175.900 -0.079 0.000 1.110 26 Y CA 1.469 59.490 58.100 -0.131 0.000 1.092 26 Y CB -0.713 37.566 38.460 -0.303 0.000 0.992 26 Y HN -0.084 nan 8.280 nan 0.000 0.479 27 F N 0.502 120.514 119.950 0.102 0.000 2.225 27 F HA -0.270 4.258 4.527 0.001 0.000 0.302 27 F C 2.210 178.019 175.800 0.014 0.000 1.068 27 F CA 1.435 59.465 58.000 0.049 0.000 1.327 27 F CB -0.917 38.207 39.000 0.207 0.000 1.043 27 F HN 0.147 nan 8.300 nan 0.000 0.506 28 L N -0.969 120.350 121.223 0.160 0.000 1.961 28 L HA -0.229 4.113 4.340 0.002 0.000 0.210 28 L C 2.449 179.322 176.870 0.005 0.000 1.072 28 L CA 1.060 55.956 54.840 0.093 0.000 0.749 28 L CB -0.996 41.101 42.059 0.062 0.000 0.889 28 L HN -0.094 nan 8.230 nan 0.000 0.432 29 V N -0.115 119.756 119.914 -0.072 0.000 2.252 29 V HA -0.336 3.785 4.120 0.002 0.000 0.249 29 V C 2.651 178.650 176.094 -0.158 0.000 1.056 29 V CA 1.776 64.007 62.300 -0.116 0.000 1.022 29 V CB -0.678 31.055 31.823 -0.150 0.000 0.641 29 V HN 0.419 nan 8.190 nan 0.000 0.445 30 K N 0.808 121.040 120.400 -0.280 0.000 2.074 30 K HA -0.177 4.144 4.320 0.002 0.000 0.209 30 K C 2.020 178.535 176.600 -0.141 0.000 1.048 30 K CA 1.717 57.859 56.287 -0.242 0.000 0.926 30 K CB -1.085 31.223 32.500 -0.319 0.000 0.713 30 K HN 0.557 nan 8.250 nan 0.000 0.444 31 G N 0.960 109.738 108.800 -0.037 0.000 2.687 31 G HA2 -0.149 3.812 3.960 0.002 0.000 0.209 31 G HA3 -0.149 3.812 3.960 0.002 0.000 0.209 31 G C 0.541 175.363 174.900 -0.131 0.000 1.146 31 G CA 0.081 45.130 45.100 -0.085 0.000 0.787 31 G HN 0.120 nan 8.290 nan 0.000 0.532 32 M N -0.151 119.377 119.600 -0.119 0.000 2.216 32 M HA 0.436 4.917 4.480 0.002 0.000 0.356 32 M C 1.391 177.634 176.300 -0.094 0.000 1.205 32 M CA 0.089 55.338 55.300 -0.085 0.000 1.122 32 M CB 0.662 33.224 32.600 -0.065 0.000 1.571 32 M HN 0.329 nan 8.290 nan 0.000 0.464 33 G N 2.578 111.340 108.800 -0.062 0.000 2.179 33 G HA2 -0.168 3.793 3.960 0.002 0.000 0.260 33 G HA3 -0.168 3.793 3.960 0.002 0.000 0.260 33 G C -0.104 174.776 174.900 -0.033 0.000 0.977 33 G CA 0.002 45.077 45.100 -0.041 0.000 0.641 33 G HN 0.587 nan 8.290 nan 0.000 0.533 34 V N 2.160 122.024 119.914 -0.084 0.000 2.372 34 V HA 0.502 4.623 4.120 0.002 0.000 0.261 34 V C 1.349 177.440 176.094 -0.004 0.000 1.055 34 V CA 0.874 63.128 62.300 -0.077 0.000 0.930 34 V CB 1.078 32.738 31.823 -0.271 0.000 1.031 34 V HN 0.821 nan 8.190 nan 0.000 0.479 35 S N 1.473 117.205 115.700 0.054 0.000 2.526 35 S HA 0.160 4.631 4.470 0.002 0.000 0.220 35 S C 0.265 174.911 174.600 0.076 0.000 1.017 35 S CA -0.489 57.743 58.200 0.053 0.000 0.930 35 S CB 0.037 63.264 63.200 0.044 0.000 0.856 35 S HN 0.649 nan 8.310 nan 0.000 0.497 36 D N 4.503 124.977 120.400 0.124 0.000 2.382 36 D HA 0.230 4.871 4.640 0.002 0.000 0.245 36 D C -1.131 175.224 176.300 0.091 0.000 1.120 36 D CA -1.411 52.669 54.000 0.133 0.000 0.890 36 D CB 1.030 41.971 40.800 0.235 0.000 1.201 36 D HN 0.135 nan 8.370 nan 0.000 0.433 37 P HA -0.217 nan 4.420 nan 0.000 0.213 37 P C 0.382 177.722 177.300 0.067 0.000 1.170 37 P CA 1.498 64.635 63.100 0.060 0.000 0.902 37 P CB 0.260 31.990 31.700 0.050 0.000 0.789 38 D N 0.043 120.498 120.400 0.091 0.000 2.104 38 D HA -0.118 4.524 4.640 0.002 0.000 0.194 38 D C 2.328 178.742 176.300 0.191 0.000 0.994 38 D CA 1.859 55.940 54.000 0.134 0.000 0.830 38 D CB -0.710 40.200 40.800 0.184 0.000 0.959 38 D HN 0.115 nan 8.370 nan 0.000 0.452 39 A N 0.955 123.825 122.820 0.083 0.000 1.851 39 A HA -0.289 4.032 4.320 0.002 0.000 0.216 39 A C 1.959 179.654 177.584 0.185 0.000 1.195 39 A CA 1.707 53.725 52.037 -0.031 0.000 0.622 39 A CB -0.621 18.105 19.000 -0.456 0.000 0.831 39 A HN 0.065 nan 8.150 nan 0.000 0.444 40 K N -0.187 120.278 120.400 0.108 0.000 2.001 40 K HA -0.269 4.053 4.320 0.002 0.000 0.223 40 K C 2.145 178.837 176.600 0.155 0.000 1.055 40 K CA 2.258 58.622 56.287 0.128 0.000 0.965 40 K CB -0.309 32.233 32.500 0.070 0.000 0.730 40 K HN 0.523 nan 8.250 nan 0.000 0.449 41 K N -0.021 120.428 120.400 0.081 0.000 1.998 41 K HA -0.235 4.086 4.320 0.002 0.000 0.228 41 K C 2.113 178.725 176.600 0.020 0.000 1.053 41 K CA 2.259 58.548 56.287 0.003 0.000 0.988 41 K CB -0.784 31.657 32.500 -0.098 0.000 0.735 41 K HN 0.099 nan 8.250 nan 0.000 0.448 42 F N 0.150 120.094 119.950 -0.010 0.000 2.225 42 F HA -0.234 4.294 4.527 0.002 0.000 0.302 42 F C 2.341 178.023 175.800 -0.197 0.000 1.068 42 F CA 1.410 59.357 58.000 -0.088 0.000 1.327 42 F CB -0.523 38.405 39.000 -0.120 0.000 1.043 42 F HN 0.135 nan 8.300 nan 0.000 0.506 43 Y N -1.159 119.207 120.300 0.110 0.000 2.314 43 Y HA 0.006 4.557 4.550 0.002 0.000 0.294 43 Y C 2.369 178.291 175.900 0.035 0.000 1.119 43 Y CA 0.869 58.999 58.100 0.051 0.000 1.179 43 Y CB -0.788 37.687 38.460 0.026 0.000 1.025 43 Y HN -0.020 nan 8.280 nan 0.000 0.541 44 A N 0.146 123.052 122.820 0.143 0.000 1.858 44 A HA -0.201 4.120 4.320 0.002 0.000 0.216 44 A C 2.052 179.659 177.584 0.039 0.000 1.190 44 A CA 2.070 54.160 52.037 0.087 0.000 0.617 44 A CB -1.039 17.999 19.000 0.062 0.000 0.827 44 A HN 0.370 nan 8.150 nan 0.000 0.443 45 I N 0.082 120.659 120.570 0.011 0.000 2.208 45 I HA -0.214 3.958 4.170 0.002 0.000 0.245 45 I C 2.464 178.560 176.117 -0.034 0.000 1.097 45 I CA 2.094 63.393 61.300 -0.001 0.000 1.363 45 I CB -0.728 37.267 38.000 -0.008 0.000 1.051 45 I HN 0.242 nan 8.210 nan 0.000 0.413 46 T N -0.856 113.628 114.554 -0.116 0.000 2.995 46 T HA -0.089 4.262 4.350 0.002 0.000 0.269 46 T C 1.807 176.281 174.700 -0.377 0.000 1.091 46 T CA 1.652 63.572 62.100 -0.300 0.000 1.128 46 T CB -0.241 68.312 68.868 -0.525 0.000 0.891 46 T HN 0.358 nan 8.240 nan 0.000 0.492 47 T N 1.584 116.049 114.554 -0.149 0.000 3.031 47 T HA 0.279 4.630 4.350 0.002 0.000 0.254 47 T C 1.891 176.622 174.700 0.051 0.000 1.060 47 T CA 0.232 62.337 62.100 0.008 0.000 1.135 47 T CB -0.051 68.900 68.868 0.139 0.000 0.896 47 T HN 0.237 nan 8.240 nan 0.000 0.472 48 L N 0.689 121.934 121.223 0.036 0.000 2.109 48 L HA -0.014 4.327 4.340 0.002 0.000 0.207 48 L C 2.562 179.472 176.870 0.066 0.000 1.086 48 L CA 0.629 55.502 54.840 0.056 0.000 0.760 48 L CB -0.613 41.476 42.059 0.051 0.000 0.910 48 L HN 0.123 nan 8.230 nan 0.000 0.437 49 V N 0.985 120.931 119.914 0.053 0.000 2.231 49 V HA -0.194 3.928 4.120 0.002 0.000 0.248 49 V C -0.271 175.891 176.094 0.113 0.000 1.054 49 V CA 2.371 64.720 62.300 0.081 0.000 1.015 49 V CB -1.646 30.215 31.823 0.065 0.000 0.638 49 V HN 0.363 nan 8.190 nan 0.000 0.444 50 P HA -0.079 nan 4.420 nan 0.000 0.226 50 P C 1.352 178.778 177.300 0.210 0.000 1.153 50 P CA 1.737 64.940 63.100 0.172 0.000 0.777 50 P CB 0.002 31.819 31.700 0.196 0.000 0.794 51 A N 0.166 123.089 122.820 0.172 0.000 1.897 51 A HA -0.090 4.232 4.320 0.002 0.000 0.215 51 A C 2.297 179.999 177.584 0.197 0.000 1.181 51 A CA 1.009 53.160 52.037 0.190 0.000 0.620 51 A CB -1.325 17.751 19.000 0.127 0.000 0.821 51 A HN 0.103 nan 8.150 nan 0.000 0.443 52 I N -0.399 120.244 120.570 0.123 0.000 2.233 52 I HA -0.216 3.956 4.170 0.002 0.000 0.243 52 I C 3.006 179.196 176.117 0.122 0.000 1.093 52 I CA 0.870 62.206 61.300 0.060 0.000 1.380 52 I CB -0.384 37.627 38.000 0.018 0.000 1.067 52 I HN 0.351 nan 8.210 nan 0.000 0.413 53 A N 1.140 124.073 122.820 0.188 0.000 1.873 53 A HA -0.312 4.010 4.320 0.002 0.000 0.218 53 A C 2.257 180.018 177.584 0.294 0.000 1.193 53 A CA 1.942 54.136 52.037 0.261 0.000 0.629 53 A CB -1.187 17.959 19.000 0.244 0.000 0.826 53 A HN 0.466 nan 8.150 nan 0.000 0.447 54 F N 0.997 121.032 119.950 0.142 0.000 2.091 54 F HA -0.183 4.344 4.527 0.000 0.000 0.299 54 F C 2.521 178.392 175.800 0.119 0.000 1.103 54 F CA 2.404 60.483 58.000 0.131 0.000 1.228 54 F CB -0.990 38.069 39.000 0.098 0.000 0.984 54 F HN 0.209 nan 8.300 nan 0.000 0.477 55 T N 1.147 115.649 114.554 -0.088 0.000 2.684 55 T HA -0.199 4.152 4.350 0.002 0.000 0.267 55 T C 2.041 176.633 174.700 -0.181 0.000 1.036 55 T CA 1.904 63.883 62.100 -0.202 0.000 1.148 55 T CB -0.141 68.701 68.868 -0.045 0.000 0.863 55 T HN 0.149 nan 8.240 nan 0.000 0.436 56 M N -0.315 119.237 119.600 -0.080 0.000 2.062 56 M HA -0.017 4.464 4.480 0.002 0.000 0.259 56 M C 2.133 178.334 176.300 -0.165 0.000 1.076 56 M CA 1.652 56.883 55.300 -0.116 0.000 1.122 56 M CB -1.404 31.145 32.600 -0.085 0.000 1.312 56 M HN 0.289 nan 8.290 nan 0.000 0.412 57 Y N 0.813 121.041 120.300 -0.119 0.000 2.365 57 Y HA -0.230 4.321 4.550 0.002 0.000 0.287 57 Y C 2.302 178.132 175.900 -0.118 0.000 1.162 57 Y CA 1.174 59.221 58.100 -0.088 0.000 1.260 57 Y CB -0.399 38.058 38.460 -0.005 0.000 0.976 57 Y HN 0.186 nan 8.280 nan 0.000 0.548 58 L N -1.584 119.559 121.223 -0.133 0.000 2.249 58 L HA -0.021 4.320 4.340 0.002 0.000 0.207 58 L C 2.424 179.222 176.870 -0.121 0.000 1.090 58 L CA 1.623 56.351 54.840 -0.187 0.000 0.802 58 L CB -0.945 40.841 42.059 -0.455 0.000 0.947 58 L HN 0.051 nan 8.230 nan 0.000 0.453 59 S N -0.266 115.352 115.700 -0.136 0.000 2.353 59 S HA -0.251 4.220 4.470 0.002 0.000 0.222 59 S C 2.045 176.596 174.600 -0.082 0.000 1.035 59 S CA 2.051 60.203 58.200 -0.081 0.000 1.025 59 S CB -0.302 62.841 63.200 -0.095 0.000 0.902 59 S HN 0.550 nan 8.310 nan 0.000 0.440 60 M N 0.532 120.055 119.600 -0.129 0.000 2.202 60 M HA -0.091 4.390 4.480 0.002 0.000 0.262 60 M C 2.098 178.441 176.300 0.072 0.000 1.063 60 M CA 1.033 56.319 55.300 -0.024 0.000 1.097 60 M CB -0.450 32.087 32.600 -0.104 0.000 1.382 60 M HN 0.401 nan 8.290 nan 0.000 0.413 61 L N 1.132 122.375 121.223 0.034 0.000 2.007 61 L HA -0.079 4.262 4.340 0.002 0.000 0.205 61 L C 1.983 178.867 176.870 0.024 0.000 1.073 61 L CA 1.885 56.767 54.840 0.070 0.000 0.744 61 L CB -0.952 41.151 42.059 0.074 0.000 0.898 61 L HN 0.243 nan 8.230 nan 0.000 0.435 62 L N 0.057 121.276 121.223 -0.006 0.000 2.353 62 L HA 0.099 4.440 4.340 0.002 0.000 0.220 62 L C 1.673 178.544 176.870 0.002 0.000 1.133 62 L CA 0.802 55.633 54.840 -0.015 0.000 0.798 62 L CB -1.018 41.033 42.059 -0.013 0.000 0.922 62 L HN 0.646 nan 8.230 nan 0.000 0.445 63 G N -1.550 107.254 108.800 0.007 0.000 2.144 63 G HA2 -0.362 3.599 3.960 0.002 0.000 0.218 63 G HA3 -0.362 3.599 3.960 0.002 0.000 0.218 63 G C 0.506 175.369 174.900 -0.061 0.000 0.988 63 G CA 0.258 45.344 45.100 -0.022 0.000 0.659 63 G HN 0.382 nan 8.290 nan 0.000 0.522 64 Y N 0.959 121.191 120.300 -0.114 0.000 2.365 64 Y HA 0.356 4.908 4.550 0.005 0.000 0.293 64 Y C 2.117 177.873 175.900 -0.240 0.000 1.119 64 Y CA 1.409 59.446 58.100 -0.105 0.000 1.203 64 Y CB 0.220 38.638 38.460 -0.069 0.000 1.026 64 Y HN 0.297 nan 8.280 nan 0.000 0.549 65 G N 1.918 110.396 108.800 -0.536 0.000 3.343 65 G HA2 0.421 4.382 3.960 0.002 0.000 0.264 65 G HA3 0.421 4.382 3.960 0.002 0.000 0.264 65 G C -1.213 173.055 174.900 -1.053 0.000 0.884 65 G CA 0.086 44.510 45.100 -1.126 0.000 1.916 65 G HN 0.207 nan 8.290 nan 0.000 0.618 66 L N -0.133 120.531 121.223 -0.932 0.000 2.940 66 L HA 0.849 5.191 4.340 0.002 0.000 0.270 66 L C -0.577 176.182 176.870 -0.185 0.000 1.030 66 L CA -0.358 54.121 54.840 -0.601 0.000 0.928 66 L CB 1.868 43.528 42.059 -0.666 0.000 1.506 66 L HN 0.251 nan 8.230 nan 0.000 0.405 67 T N 0.654 115.143 114.554 -0.108 0.000 2.658 67 T HA 0.634 4.985 4.350 0.002 0.000 0.305 67 T C -1.985 172.692 174.700 -0.039 0.000 1.551 67 T CA -0.366 61.733 62.100 -0.002 0.000 0.985 67 T CB 1.035 69.981 68.868 0.129 0.000 1.731 67 T HN 0.807 nan 8.240 nan 0.000 0.486 68 M N 2.166 121.761 119.600 -0.008 0.000 2.456 68 M HA 0.781 5.262 4.480 0.002 0.000 0.324 68 M C -1.837 174.489 176.300 0.045 0.000 1.124 68 M CA -0.691 54.609 55.300 0.001 0.000 0.959 68 M CB 1.600 34.193 32.600 -0.013 0.000 1.692 68 M HN 0.294 nan 8.290 nan 0.000 0.444 69 V N 7.322 127.287 119.914 0.085 0.000 2.445 69 V HA 0.488 4.609 4.120 0.002 0.000 0.283 69 V C -2.382 173.838 176.094 0.211 0.000 1.014 69 V CA -1.154 61.250 62.300 0.172 0.000 0.852 69 V CB 1.595 33.581 31.823 0.273 0.000 1.021 69 V HN 0.756 nan 8.190 nan 0.000 0.435 70 P HA 0.521 nan 4.420 nan 0.000 0.276 70 P C -0.885 176.568 177.300 0.256 0.000 1.230 70 P CA 0.137 63.291 63.100 0.089 0.000 0.776 70 P CB 1.064 32.798 31.700 0.056 0.000 0.888 71 F N -1.920 118.035 119.950 0.008 0.000 3.008 71 F HA 0.415 4.943 4.527 0.002 0.000 0.335 71 F C 0.577 176.363 175.800 -0.024 0.000 1.116 71 F CA -0.040 57.970 58.000 0.016 0.000 0.877 71 F CB -0.456 38.584 39.000 0.066 0.000 1.420 71 F HN 0.585 nan 8.300 nan 0.000 0.450 72 G N 0.151 108.994 108.800 0.072 0.000 2.270 72 G HA2 0.196 4.158 3.960 0.002 0.000 0.268 72 G HA3 0.196 4.158 3.960 0.002 0.000 0.268 72 G C 1.807 176.569 174.900 -0.230 0.000 0.982 72 G CA 1.775 46.734 45.100 -0.234 0.000 0.628 72 G HN 3.000 nan 8.290 nan 0.000 0.544 73 G N -1.305 107.392 108.800 -0.171 0.000 2.617 73 G HA2 -0.072 3.889 3.960 0.002 0.000 0.197 73 G HA3 -0.072 3.889 3.960 0.002 0.000 0.197 73 G C 0.116 174.937 174.900 -0.132 0.000 1.017 73 G CA 0.796 45.819 45.100 -0.127 0.000 0.713 73 G HN 0.941 nan 8.290 nan 0.000 0.481 74 E N 0.084 120.160 120.200 -0.206 0.000 2.396 74 E HA 0.566 4.917 4.350 0.002 0.000 0.251 74 E C -0.587 175.899 176.600 -0.190 0.000 0.949 74 E CA -0.842 55.454 56.400 -0.173 0.000 0.834 74 E CB 1.012 30.612 29.700 -0.166 0.000 1.309 74 E HN 0.216 nan 8.360 nan 0.000 0.405 75 Q N 1.603 121.329 119.800 -0.124 0.000 2.377 75 Q HA 0.211 4.552 4.340 0.002 0.000 0.249 75 Q C -0.856 175.084 176.000 -0.101 0.000 1.005 75 Q CA -0.232 55.520 55.803 -0.086 0.000 0.912 75 Q CB 0.387 29.098 28.738 -0.045 0.000 1.223 75 Q HN 0.236 nan 8.270 nan 0.000 0.459 76 N N 4.967 123.596 118.700 -0.119 0.000 2.767 76 N HA 0.198 4.939 4.740 0.002 0.000 0.238 76 N C -2.643 172.890 175.510 0.039 0.000 1.083 76 N CA -1.502 51.502 53.050 -0.075 0.000 0.964 76 N CB 0.695 39.070 38.487 -0.187 0.000 1.252 76 N HN 0.216 nan 8.380 nan 0.000 0.512 77 P HA -0.016 nan 4.420 nan 0.000 0.258 77 P C -0.196 177.090 177.300 -0.023 0.000 1.172 77 P CA 0.458 63.524 63.100 -0.057 0.000 0.762 77 P CB 0.443 32.071 31.700 -0.119 0.000 0.764 78 I N 4.695 125.260 120.570 -0.008 0.000 2.339 78 I HA 0.151 4.322 4.170 0.002 0.000 0.290 78 I C 0.147 176.264 176.117 0.000 0.000 0.994 78 I CA -0.863 60.503 61.300 0.110 0.000 1.191 78 I CB 0.726 38.838 38.000 0.186 0.000 1.343 78 I HN 0.343 nan 8.210 nan 0.000 0.458 79 Y N 6.290 126.628 120.300 0.063 0.000 2.570 79 Y HA 0.020 4.571 4.550 0.002 0.000 0.336 79 Y C 1.437 177.300 175.900 -0.061 0.000 1.284 79 Y CA -0.288 57.739 58.100 -0.121 0.000 1.761 79 Y CB 0.069 38.425 38.460 -0.175 0.000 1.724 79 Y HN 0.638 nan 8.280 nan 0.000 0.455 80 W N 0.114 121.445 121.300 0.053 0.000 2.374 80 W HA -0.175 4.485 4.660 0.001 0.000 0.288 80 W C 1.317 177.847 176.519 0.017 0.000 1.218 80 W CA 1.019 58.397 57.345 0.055 0.000 1.245 80 W CB -0.909 28.518 29.460 -0.054 0.000 1.126 80 W HN 0.468 nan 8.180 nan 0.000 0.545 81 A N 1.892 124.373 122.820 -0.564 0.000 2.024 81 A HA -0.224 4.098 4.320 0.002 0.000 0.220 81 A C 2.252 179.629 177.584 -0.345 0.000 1.164 81 A CA 2.028 53.757 52.037 -0.514 0.000 0.643 81 A CB -1.022 17.499 19.000 -0.799 0.000 0.806 81 A HN 0.422 nan 8.150 nan 0.000 0.451 82 R N -1.750 118.478 120.500 -0.454 0.000 2.096 82 R HA -0.159 4.183 4.340 0.002 0.000 0.235 82 R C 1.688 177.251 176.300 -1.228 0.000 1.127 82 R CA 1.844 57.416 56.100 -0.881 0.000 0.968 82 R CB -0.375 29.342 30.300 -0.972 0.000 0.861 82 R HN 0.602 nan 8.270 nan 0.000 0.440 83 Y N -0.174 119.724 120.300 -0.671 0.000 2.337 83 Y HA 0.070 4.621 4.550 0.002 0.000 0.293 83 Y C 2.416 178.245 175.900 -0.118 0.000 1.123 83 Y CA 0.782 58.637 58.100 -0.409 0.000 1.201 83 Y CB -0.167 38.228 38.460 -0.110 0.000 1.011 83 Y HN 0.213 nan 8.280 nan 0.000 0.545 84 A N 0.235 123.152 122.820 0.161 0.000 1.908 84 A HA -0.275 4.047 4.320 0.002 0.000 0.218 84 A C 1.871 179.622 177.584 0.278 0.000 1.181 84 A CA 2.184 54.392 52.037 0.285 0.000 0.627 84 A CB -0.881 18.386 19.000 0.446 0.000 0.818 84 A HN 0.447 nan 8.150 nan 0.000 0.445 85 D N -1.277 119.162 120.400 0.066 0.000 2.092 85 D HA -0.196 4.446 4.640 0.002 0.000 0.193 85 D C 1.753 178.171 176.300 0.197 0.000 0.994 85 D CA 1.540 55.592 54.000 0.087 0.000 0.828 85 D CB -0.255 40.489 40.800 -0.094 0.000 0.963 85 D HN 0.568 nan 8.370 nan 0.000 0.450 86 W N 0.301 121.603 121.300 0.004 0.000 2.363 86 W HA -0.043 4.619 4.660 0.003 0.000 0.296 86 W C 2.174 178.645 176.519 -0.081 0.000 1.212 86 W CA 0.065 57.340 57.345 -0.117 0.000 1.260 86 W CB -1.434 27.875 29.460 -0.252 0.000 1.131 86 W HN 0.138 nan 8.180 nan 0.000 0.530 87 L N -0.971 120.364 121.223 0.187 0.000 2.191 87 L HA -0.148 4.194 4.340 0.002 0.000 0.212 87 L C 1.946 178.773 176.870 -0.072 0.000 1.103 87 L CA 1.813 56.664 54.840 0.019 0.000 0.769 87 L CB -0.935 41.091 42.059 -0.055 0.000 0.908 87 L HN -0.202 nan 8.230 nan 0.000 0.438 88 F N -1.601 118.394 119.950 0.074 0.000 2.505 88 F HA 0.009 4.538 4.527 0.003 0.000 0.289 88 F C 2.443 178.278 175.800 0.058 0.000 1.101 88 F CA 1.104 59.142 58.000 0.064 0.000 1.446 88 F CB -0.557 38.485 39.000 0.070 0.000 1.123 88 F HN 0.192 nan 8.300 nan 0.000 0.564 89 T N -3.189 111.510 114.554 0.241 0.000 2.866 89 T HA -0.103 4.248 4.350 0.002 0.000 0.250 89 T C 2.183 176.924 174.700 0.067 0.000 1.033 89 T CA 1.387 63.576 62.100 0.147 0.000 1.145 89 T CB -1.140 67.807 68.868 0.132 0.000 0.866 89 T HN 0.236 nan 8.240 nan 0.000 0.434 90 T N 1.864 116.404 114.554 -0.024 0.000 2.653 90 T HA -0.155 4.196 4.350 0.002 0.000 0.267 90 T C -0.479 174.260 174.700 0.065 0.000 1.037 90 T CA 1.872 63.916 62.100 -0.093 0.000 1.159 90 T CB -2.265 66.454 68.868 -0.249 0.000 0.859 90 T HN 0.343 nan 8.240 nan 0.000 0.449 91 P HA -0.014 nan 4.420 nan 0.000 0.216 91 P C 1.692 179.057 177.300 0.108 0.000 1.153 91 P CA 0.999 64.153 63.100 0.091 0.000 0.858 91 P CB -0.343 31.396 31.700 0.064 0.000 0.789 92 L N -2.124 119.162 121.223 0.105 0.000 2.217 92 L HA -0.084 4.258 4.340 0.002 0.000 0.211 92 L C 2.373 179.318 176.870 0.124 0.000 1.107 92 L CA 0.913 55.812 54.840 0.099 0.000 0.783 92 L CB -0.766 41.348 42.059 0.093 0.000 0.919 92 L HN 0.021 nan 8.230 nan 0.000 0.442 93 L N -0.637 120.673 121.223 0.145 0.000 2.095 93 L HA -0.166 4.176 4.340 0.002 0.000 0.204 93 L C 2.472 179.491 176.870 0.249 0.000 1.080 93 L CA 0.781 55.738 54.840 0.194 0.000 0.759 93 L CB -0.253 41.894 42.059 0.147 0.000 0.914 93 L HN 0.238 nan 8.230 nan 0.000 0.439 94 L N -0.314 121.059 121.223 0.250 0.000 2.083 94 L HA -0.230 4.111 4.340 0.002 0.000 0.209 94 L C 2.370 179.377 176.870 0.229 0.000 1.083 94 L CA 1.490 56.458 54.840 0.212 0.000 0.752 94 L CB -0.864 41.301 42.059 0.176 0.000 0.899 94 L HN 0.188 nan 8.230 nan 0.000 0.433 95 L N -0.797 120.528 121.223 0.169 0.000 2.079 95 L HA -0.251 4.091 4.340 0.002 0.000 0.210 95 L C 2.080 178.998 176.870 0.079 0.000 1.081 95 L CA 1.506 56.408 54.840 0.102 0.000 0.752 95 L CB -0.294 41.793 42.059 0.047 0.000 0.896 95 L HN 0.238 nan 8.230 nan 0.000 0.433 96 D N -0.144 120.357 120.400 0.167 0.000 2.117 96 D HA -0.177 4.464 4.640 0.002 0.000 0.197 96 D C 2.273 178.838 176.300 0.443 0.000 0.987 96 D CA 1.527 55.715 54.000 0.313 0.000 0.829 96 D CB -0.135 40.934 40.800 0.448 0.000 0.961 96 D HN 0.380 nan 8.370 nan 0.000 0.460 97 L N 0.111 121.589 121.223 0.426 0.000 2.056 97 L HA -0.069 4.272 4.340 0.002 0.000 0.207 97 L C 2.503 179.659 176.870 0.478 0.000 1.078 97 L CA 1.101 56.287 54.840 0.576 0.000 0.749 97 L CB -0.595 41.840 42.059 0.626 0.000 0.901 97 L HN -0.050 nan 8.230 nan 0.000 0.433 98 A N 0.670 123.725 122.820 0.392 0.000 1.835 98 A HA -0.190 4.131 4.320 0.002 0.000 0.215 98 A C 2.186 179.744 177.584 -0.043 0.000 1.199 98 A CA 1.609 53.731 52.037 0.142 0.000 0.615 98 A CB -0.885 18.229 19.000 0.190 0.000 0.838 98 A HN 0.222 nan 8.150 nan 0.000 0.444 99 L N -0.418 120.778 121.223 -0.045 0.000 2.010 99 L HA -0.261 4.080 4.340 0.002 0.000 0.219 99 L C 2.597 179.515 176.870 0.081 0.000 1.077 99 L CA 1.918 56.684 54.840 -0.122 0.000 0.773 99 L CB -0.893 40.811 42.059 -0.591 0.000 0.892 99 L HN 0.435 nan 8.230 nan 0.000 0.436 100 L N -0.717 120.710 121.223 0.339 0.000 2.042 100 L HA -0.183 4.158 4.340 0.002 0.000 0.210 100 L C 2.205 179.082 176.870 0.010 0.000 1.076 100 L CA 1.555 56.576 54.840 0.301 0.000 0.749 100 L CB -0.295 41.983 42.059 0.364 0.000 0.893 100 L HN 0.377 nan 8.230 nan 0.000 0.432 101 V N -3.918 115.883 119.914 -0.189 0.000 3.573 101 V HA 0.002 4.123 4.120 0.002 0.000 0.270 101 V C 0.856 176.713 176.094 -0.395 0.000 1.221 101 V CA 0.667 62.683 62.300 -0.473 0.000 1.163 101 V CB -0.356 30.842 31.823 -1.042 0.000 0.847 101 V HN 0.562 nan 8.190 nan 0.000 0.468 102 D N 0.527 120.783 120.400 -0.241 0.000 2.811 102 D HA -0.207 4.434 4.640 0.002 0.000 0.231 102 D C 0.563 176.732 176.300 -0.218 0.000 1.157 102 D CA 0.960 54.855 54.000 -0.175 0.000 0.716 102 D CB -1.126 39.600 40.800 -0.123 0.000 1.077 102 D HN 1.163 nan 8.370 nan 0.000 0.428 103 A N 0.186 122.806 122.820 -0.333 0.000 2.507 103 A HA 0.246 4.567 4.320 0.002 0.000 0.235 103 A C 0.648 178.171 177.584 -0.103 0.000 1.070 103 A CA 0.329 52.197 52.037 -0.282 0.000 0.768 103 A CB 0.398 19.180 19.000 -0.363 0.000 1.011 103 A HN 0.285 nan 8.150 nan 0.000 0.502 104 D N -0.589 119.784 120.400 -0.046 0.000 2.358 104 D HA 0.139 4.780 4.640 0.002 0.000 0.244 104 D C 1.249 177.565 176.300 0.027 0.000 1.163 104 D CA -0.253 53.742 54.000 -0.009 0.000 0.945 104 D CB 0.659 41.460 40.800 0.001 0.000 1.152 104 D HN 0.455 nan 8.370 nan 0.000 0.451 105 Q N 1.130 120.945 119.800 0.025 0.000 2.135 105 Q HA -0.113 4.229 4.340 0.002 0.000 0.204 105 Q C 1.847 177.881 176.000 0.057 0.000 0.981 105 Q CA 1.556 57.382 55.803 0.038 0.000 0.856 105 Q CB -0.629 28.124 28.738 0.025 0.000 0.902 105 Q HN 0.719 nan 8.270 nan 0.000 0.425 106 G N 0.024 108.857 108.800 0.054 0.000 2.491 106 G HA2 -0.307 3.654 3.960 0.002 0.000 0.218 106 G HA3 -0.307 3.654 3.960 0.002 0.000 0.218 106 G C 1.488 176.448 174.900 0.099 0.000 1.180 106 G CA 1.681 46.820 45.100 0.066 0.000 0.774 106 G HN 0.375 nan 8.290 nan 0.000 0.562 107 T N 1.243 115.874 114.554 0.128 0.000 2.674 107 T HA -0.062 4.290 4.350 0.002 0.000 0.265 107 T C 2.373 177.189 174.700 0.194 0.000 1.039 107 T CA 1.066 63.279 62.100 0.189 0.000 1.150 107 T CB -0.229 68.795 68.868 0.261 0.000 0.864 107 T HN 0.219 nan 8.240 nan 0.000 0.427 108 I N 1.035 121.721 120.570 0.194 0.000 2.113 108 I HA -0.206 3.965 4.170 0.002 0.000 0.242 108 I C 2.510 178.700 176.117 0.121 0.000 1.064 108 I CA 1.248 62.651 61.300 0.172 0.000 1.320 108 I CB -0.397 37.683 38.000 0.133 0.000 1.028 108 I HN 0.233 nan 8.210 nan 0.000 0.406 109 L N 0.811 122.091 121.223 0.095 0.000 1.990 109 L HA -0.272 4.069 4.340 0.002 0.000 0.213 109 L C 2.746 179.660 176.870 0.073 0.000 1.072 109 L CA 2.446 57.327 54.840 0.069 0.000 0.755 109 L CB -0.843 41.246 42.059 0.051 0.000 0.889 109 L HN 0.294 nan 8.230 nan 0.000 0.432 110 A N 0.186 123.062 122.820 0.094 0.000 1.883 110 A HA -0.234 4.088 4.320 0.002 0.000 0.217 110 A C 2.225 179.898 177.584 0.148 0.000 1.186 110 A CA 1.915 54.008 52.037 0.095 0.000 0.624 110 A CB -0.820 18.268 19.000 0.147 0.000 0.822 110 A HN 0.544 nan 8.150 nan 0.000 0.444 111 L N -0.592 120.747 121.223 0.194 0.000 2.012 111 L HA -0.198 4.143 4.340 0.002 0.000 0.210 111 L C 2.528 179.479 176.870 0.135 0.000 1.073 111 L CA 1.346 56.294 54.840 0.179 0.000 0.748 111 L CB -0.916 41.181 42.059 0.062 0.000 0.891 111 L HN 0.241 nan 8.230 nan 0.000 0.431 112 V N 0.566 120.543 119.914 0.104 0.000 2.287 112 V HA -0.258 3.863 4.120 0.002 0.000 0.248 112 V C 2.654 178.780 176.094 0.053 0.000 1.053 112 V CA 2.207 64.554 62.300 0.077 0.000 1.027 112 V CB -1.332 30.527 31.823 0.061 0.000 0.646 112 V HN 0.596 nan 8.190 nan 0.000 0.447 113 G N -0.775 108.049 108.800 0.040 0.000 2.418 113 G HA2 -0.186 3.776 3.960 0.002 0.000 0.217 113 G HA3 -0.186 3.776 3.960 0.002 0.000 0.217 113 G C 1.765 176.670 174.900 0.008 0.000 1.158 113 G CA 1.027 46.133 45.100 0.009 0.000 0.771 113 G HN 0.621 nan 8.290 nan 0.000 0.545 114 A N 1.033 123.873 122.820 0.033 0.000 1.902 114 A HA -0.083 4.238 4.320 0.002 0.000 0.217 114 A C 2.048 179.681 177.584 0.081 0.000 1.181 114 A CA 2.221 54.291 52.037 0.054 0.000 0.623 114 A CB -0.635 18.471 19.000 0.177 0.000 0.818 114 A HN 0.393 nan 8.150 nan 0.000 0.443 115 D N -0.738 119.723 120.400 0.103 0.000 2.123 115 D HA -0.065 4.576 4.640 0.002 0.000 0.196 115 D C 1.967 178.283 176.300 0.027 0.000 0.992 115 D CA 1.852 55.906 54.000 0.090 0.000 0.833 115 D CB -0.459 40.403 40.800 0.103 0.000 0.954 115 D HN 0.301 nan 8.370 nan 0.000 0.455 116 G N 0.181 108.987 108.800 0.009 0.000 2.480 116 G HA2 -0.252 3.709 3.960 0.002 0.000 0.216 116 G HA3 -0.252 3.709 3.960 0.002 0.000 0.216 116 G C 1.611 176.501 174.900 -0.017 0.000 1.200 116 G CA 1.013 46.100 45.100 -0.021 0.000 0.782 116 G HN 0.296 nan 8.290 nan 0.000 0.554 117 I N 0.689 121.256 120.570 -0.006 0.000 2.194 117 I HA -0.222 3.950 4.170 0.002 0.000 0.246 117 I C 2.723 178.846 176.117 0.009 0.000 1.093 117 I CA 1.469 62.771 61.300 0.002 0.000 1.355 117 I CB -0.458 37.543 38.000 0.001 0.000 1.046 117 I HN 0.300 nan 8.210 nan 0.000 0.413 118 M N 0.090 119.699 119.600 0.014 0.000 2.882 118 M HA -0.280 4.201 4.480 0.002 0.000 0.276 118 M C 2.173 178.472 176.300 -0.002 0.000 1.060 118 M CA 2.213 57.516 55.300 0.005 0.000 1.072 118 M CB -0.231 32.378 32.600 0.015 0.000 1.214 118 M HN 0.073 nan 8.290 nan 0.000 0.521 119 I N 0.567 121.142 120.570 0.009 0.000 2.208 119 I HA -0.182 3.990 4.170 0.002 0.000 0.245 119 I C 2.663 178.796 176.117 0.027 0.000 1.097 119 I CA 1.627 62.976 61.300 0.081 0.000 1.363 119 I CB -2.732 35.335 38.000 0.112 0.000 1.051 119 I HN 0.615 nan 8.210 nan 0.000 0.413 120 G N 1.471 110.257 108.800 -0.025 0.000 2.628 120 G HA2 -0.365 3.596 3.960 0.002 0.000 0.217 120 G HA3 -0.365 3.596 3.960 0.002 0.000 0.217 120 G C 1.662 176.478 174.900 -0.140 0.000 1.240 120 G CA 2.502 47.551 45.100 -0.084 0.000 0.792 120 G HN 0.486 nan 8.290 nan 0.000 0.593 121 T N -1.143 113.364 114.554 -0.079 0.000 2.977 121 T HA 0.131 4.482 4.350 0.002 0.000 0.271 121 T C 2.293 176.927 174.700 -0.110 0.000 1.105 121 T CA 1.595 63.657 62.100 -0.064 0.000 1.116 121 T CB -0.340 68.676 68.868 0.247 0.000 0.878 121 T HN 0.345 nan 8.240 nan 0.000 0.509 122 G N 1.414 110.152 108.800 -0.103 0.000 2.394 122 G HA2 -0.011 3.950 3.960 0.002 0.000 0.214 122 G HA3 -0.011 3.950 3.960 0.002 0.000 0.214 122 G C 1.372 176.074 174.900 -0.329 0.000 1.176 122 G CA 0.721 45.734 45.100 -0.145 0.000 0.786 122 G HN 0.449 nan 8.290 nan 0.000 0.533 123 L N 1.364 122.362 121.223 -0.375 0.000 2.017 123 L HA -0.021 4.321 4.340 0.002 0.000 0.208 123 L C 2.902 179.491 176.870 -0.470 0.000 1.073 123 L CA 2.138 56.605 54.840 -0.621 0.000 0.745 123 L CB -0.824 40.986 42.059 -0.415 0.000 0.894 123 L HN 0.165 nan 8.230 nan 0.000 0.432 124 V N -0.318 119.313 119.914 -0.472 0.000 2.490 124 V HA -0.100 4.021 4.120 0.002 0.000 0.250 124 V C 2.309 178.099 176.094 -0.507 0.000 1.061 124 V CA 1.846 63.805 62.300 -0.569 0.000 1.064 124 V CB -1.287 29.992 31.823 -0.906 0.000 0.670 124 V HN 0.504 nan 8.190 nan 0.000 0.461 125 G N -0.109 108.454 108.800 -0.396 0.000 2.459 125 G HA2 -0.257 3.705 3.960 0.002 0.000 0.217 125 G HA3 -0.257 3.705 3.960 0.002 0.000 0.217 125 G C 1.816 176.691 174.900 -0.042 0.000 1.183 125 G CA 1.345 46.355 45.100 -0.149 0.000 0.776 125 G HN 0.922 nan 8.290 nan 0.000 0.552 126 A N 0.518 123.334 122.820 -0.007 0.000 1.902 126 A HA 0.120 4.441 4.320 0.002 0.000 0.217 126 A C 2.070 179.653 177.584 -0.002 0.000 1.181 126 A CA 1.026 53.183 52.037 0.201 0.000 0.623 126 A CB -0.395 18.689 19.000 0.140 0.000 0.818 126 A HN 0.358 nan 8.150 nan 0.000 0.443 127 L N 1.261 122.412 121.223 -0.120 0.000 2.777 127 L HA 0.082 4.423 4.340 0.002 0.000 0.244 127 L C -0.313 176.485 176.870 -0.120 0.000 1.235 127 L CA -0.288 54.487 54.840 -0.108 0.000 1.062 127 L CB -0.959 41.004 42.059 -0.159 0.000 1.340 127 L HN 0.136 nan 8.230 nan 0.000 0.439 128 T N -0.866 113.601 114.554 -0.145 0.000 2.829 128 T HA 0.257 4.609 4.350 0.002 0.000 0.282 128 T C 0.945 175.538 174.700 -0.179 0.000 0.990 128 T CA -0.581 61.451 62.100 -0.114 0.000 1.028 128 T CB 2.320 71.153 68.868 -0.059 0.000 0.951 128 T HN 0.218 nan 8.240 nan 0.000 0.460 129 K N 1.167 121.542 120.400 -0.041 0.000 2.244 129 K HA 0.172 4.493 4.320 0.002 0.000 0.200 129 K C 0.427 177.040 176.600 0.021 0.000 1.052 129 K CA 0.181 56.488 56.287 0.034 0.000 0.980 129 K CB 0.326 32.876 32.500 0.083 0.000 0.838 129 K HN 0.295 nan 8.250 nan 0.000 0.481 130 V N 3.526 123.404 119.914 -0.060 0.000 2.390 130 V HA -0.081 4.041 4.120 0.002 0.000 0.260 130 V C 0.769 176.707 176.094 -0.261 0.000 1.043 130 V CA 0.117 62.277 62.300 -0.235 0.000 1.047 130 V CB -0.527 30.909 31.823 -0.645 0.000 1.066 130 V HN 0.246 nan 8.190 nan 0.000 0.481 131 Y N 4.148 124.341 120.300 -0.179 0.000 2.271 131 Y HA -0.328 4.223 4.550 0.002 0.000 0.284 131 Y C 2.533 178.366 175.900 -0.113 0.000 1.189 131 Y CA 2.217 60.247 58.100 -0.118 0.000 1.229 131 Y CB 0.029 38.529 38.460 0.066 0.000 0.973 131 Y HN 0.637 nan 8.280 nan 0.000 0.537 132 S N -1.282 114.283 115.700 -0.225 0.000 2.387 132 S HA -0.151 4.321 4.470 0.002 0.000 0.226 132 S C 1.752 176.355 174.600 0.005 0.000 1.026 132 S CA 1.132 59.265 58.200 -0.111 0.000 0.972 132 S CB -0.508 62.652 63.200 -0.066 0.000 0.814 132 S HN 0.524 nan 8.310 nan 0.000 0.477 133 Y N 1.924 122.206 120.300 -0.029 0.000 2.439 133 Y HA 0.234 4.785 4.550 0.002 0.000 0.292 133 Y C 2.382 178.290 175.900 0.012 0.000 1.130 133 Y CA -0.039 58.063 58.100 0.004 0.000 1.254 133 Y CB -0.899 37.617 38.460 0.093 0.000 1.000 133 Y HN 0.234 nan 8.280 nan 0.000 0.554 134 R N -0.645 119.804 120.500 -0.084 0.000 2.091 134 R HA -0.170 4.171 4.340 0.002 0.000 0.238 134 R C 1.758 177.982 176.300 -0.127 0.000 1.136 134 R CA 1.882 57.871 56.100 -0.185 0.000 0.959 134 R CB -0.562 29.393 30.300 -0.575 0.000 0.856 134 R HN 0.271 nan 8.270 nan 0.000 0.437 135 F N -0.335 119.673 119.950 0.098 0.000 2.367 135 F HA -0.075 4.453 4.527 0.002 0.000 0.298 135 F C 2.291 178.220 175.800 0.214 0.000 1.094 135 F CA 0.416 58.508 58.000 0.153 0.000 1.409 135 F CB -0.642 38.348 39.000 -0.016 0.000 1.064 135 F HN -0.231 nan 8.300 nan 0.000 0.528 136 V N -1.032 119.013 119.914 0.218 0.000 2.287 136 V HA -0.315 3.806 4.120 0.002 0.000 0.248 136 V C 2.041 178.099 176.094 -0.059 0.000 1.053 136 V CA 1.806 64.120 62.300 0.022 0.000 1.027 136 V CB -0.876 30.847 31.823 -0.168 0.000 0.646 136 V HN 0.418 nan 8.190 nan 0.000 0.447 137 W N -1.398 119.941 121.300 0.065 0.000 2.392 137 W HA -0.155 4.506 4.660 0.003 0.000 0.279 137 W C 2.380 178.890 176.519 -0.016 0.000 1.225 137 W CA 0.982 58.317 57.345 -0.016 0.000 1.233 137 W CB -0.447 28.965 29.460 -0.080 0.000 1.122 137 W HN 0.376 nan 8.180 nan 0.000 0.561 138 W N 1.181 122.492 121.300 0.018 0.000 2.354 138 W HA -0.228 4.433 4.660 0.002 0.000 0.315 138 W C 2.436 178.971 176.519 0.026 0.000 1.206 138 W CA 3.091 60.397 57.345 -0.064 0.000 1.290 138 W CB -0.886 28.629 29.460 0.092 0.000 1.152 138 W HN -0.136 nan 8.180 nan 0.000 0.489 139 A N 0.668 123.648 122.820 0.267 0.000 1.884 139 A HA -0.274 4.047 4.320 0.002 0.000 0.219 139 A C 2.037 179.567 177.584 -0.091 0.000 1.197 139 A CA 2.624 54.696 52.037 0.058 0.000 0.637 139 A CB -1.245 17.832 19.000 0.129 0.000 0.827 139 A HN 0.426 nan 8.150 nan 0.000 0.450 140 I N -1.009 119.526 120.570 -0.059 0.000 2.394 140 I HA -0.181 3.991 4.170 0.002 0.000 0.251 140 I C 2.774 178.857 176.117 -0.056 0.000 1.136 140 I CA 1.325 62.589 61.300 -0.059 0.000 1.425 140 I CB -0.262 37.718 38.000 -0.032 0.000 1.079 140 I HN 0.393 nan 8.210 nan 0.000 0.425 141 S N 0.201 115.857 115.700 -0.074 0.000 2.345 141 S HA -0.167 4.304 4.470 0.002 0.000 0.220 141 S C 2.120 176.608 174.600 -0.187 0.000 1.031 141 S CA 2.130 60.265 58.200 -0.109 0.000 0.996 141 S CB -0.247 62.875 63.200 -0.130 0.000 0.882 141 S HN 0.393 nan 8.310 nan 0.000 0.445 142 T N 2.170 116.495 114.554 -0.382 0.000 2.788 142 T HA -0.025 4.327 4.350 0.002 0.000 0.268 142 T C 2.000 176.580 174.700 -0.201 0.000 1.044 142 T CA 1.277 63.138 62.100 -0.399 0.000 1.139 142 T CB -0.647 67.736 68.868 -0.808 0.000 0.867 142 T HN 0.493 nan 8.240 nan 0.000 0.454 143 A N 1.515 124.231 122.820 -0.172 0.000 1.883 143 A HA 0.060 4.381 4.320 0.002 0.000 0.217 143 A C 2.650 180.227 177.584 -0.012 0.000 1.186 143 A CA 1.978 53.963 52.037 -0.087 0.000 0.624 143 A CB -1.145 17.806 19.000 -0.081 0.000 0.822 143 A HN 0.520 nan 8.150 nan 0.000 0.444 144 A N -0.612 122.209 122.820 0.003 0.000 1.933 144 A HA -0.118 4.203 4.320 0.002 0.000 0.218 144 A C 2.255 179.924 177.584 0.142 0.000 1.175 144 A CA 1.905 53.989 52.037 0.080 0.000 0.628 144 A CB -0.575 18.455 19.000 0.049 0.000 0.814 144 A HN 0.707 nan 8.150 nan 0.000 0.444 145 M N -0.336 119.316 119.600 0.086 0.000 2.080 145 M HA -0.166 4.315 4.480 0.002 0.000 0.260 145 M C 1.867 178.225 176.300 0.098 0.000 1.068 145 M CA 1.937 57.317 55.300 0.133 0.000 1.109 145 M CB -0.345 32.315 32.600 0.099 0.000 1.342 145 M HN 0.393 nan 8.290 nan 0.000 0.405 146 L N -0.731 120.527 121.223 0.057 0.000 2.046 146 L HA -0.231 4.111 4.340 0.002 0.000 0.208 146 L C 2.648 179.561 176.870 0.072 0.000 1.077 146 L CA 1.690 56.556 54.840 0.042 0.000 0.747 146 L CB -1.170 40.886 42.059 -0.006 0.000 0.896 146 L HN 0.444 nan 8.230 nan 0.000 0.432 147 Y N 1.109 121.419 120.300 0.017 0.000 2.081 147 Y HA -0.306 4.245 4.550 0.002 0.000 0.280 147 Y C 2.415 178.383 175.900 0.113 0.000 1.163 147 Y CA 1.665 59.802 58.100 0.062 0.000 1.135 147 Y CB -0.397 38.078 38.460 0.024 0.000 0.970 147 Y HN -0.007 nan 8.280 nan 0.000 0.498 148 I N 0.124 120.653 120.570 -0.068 0.000 2.118 148 I HA -0.389 3.782 4.170 0.002 0.000 0.241 148 I C 2.484 178.423 176.117 -0.296 0.000 1.070 148 I CA 1.904 63.081 61.300 -0.204 0.000 1.327 148 I CB -0.664 37.320 38.000 -0.026 0.000 1.034 148 I HN 0.301 nan 8.210 nan 0.000 0.405 149 L N -0.795 120.331 121.223 -0.163 0.000 2.265 149 L HA -0.239 4.102 4.340 0.002 0.000 0.215 149 L C 2.523 179.426 176.870 0.055 0.000 1.117 149 L CA 1.043 55.823 54.840 -0.099 0.000 0.782 149 L CB -0.557 41.494 42.059 -0.013 0.000 0.914 149 L HN 0.301 nan 8.230 nan 0.000 0.441 150 Y N -0.505 119.724 120.300 -0.118 0.000 2.509 150 Y HA -0.107 4.444 4.550 0.002 0.000 0.293 150 Y C 2.081 177.979 175.900 -0.003 0.000 1.133 150 Y CA 0.843 58.943 58.100 -0.000 0.000 1.283 150 Y CB 0.135 38.532 38.460 -0.106 0.000 1.001 150 Y HN -0.128 nan 8.280 nan 0.000 0.555 151 V N -0.876 118.879 119.914 -0.265 0.000 2.685 151 V HA -0.135 3.986 4.120 0.002 0.000 0.244 151 V C 1.365 177.326 176.094 -0.222 0.000 1.054 151 V CA 0.736 62.855 62.300 -0.302 0.000 1.076 151 V CB -0.320 31.227 31.823 -0.460 0.000 0.725 151 V HN 0.117 nan 8.190 nan 0.000 0.467 152 L N -0.601 120.447 121.223 -0.291 0.000 2.747 152 L HA 0.151 4.492 4.340 0.002 0.000 0.248 152 L C 0.956 177.819 176.870 -0.012 0.000 1.191 152 L CA 1.375 56.128 54.840 -0.146 0.000 1.003 152 L CB -0.703 41.227 42.059 -0.213 0.000 1.235 152 L HN 0.244 nan 8.230 nan 0.000 0.426 153 F N -2.362 117.441 119.950 -0.244 0.000 3.020 153 F HA 0.200 4.728 4.527 0.002 0.000 0.392 153 F C 0.622 175.716 175.800 -1.177 0.000 1.018 153 F CA -0.266 57.364 58.000 -0.618 0.000 1.045 153 F CB 0.650 39.277 39.000 -0.621 0.000 1.261 153 F HN -0.025 nan 8.300 nan 0.000 0.549 154 F N -1.395 118.526 119.950 -0.049 0.000 3.110 154 F HA 0.406 4.934 4.527 0.002 0.000 0.342 154 F C 1.153 176.870 175.800 -0.137 0.000 1.251 154 F CA 0.302 58.212 58.000 -0.149 0.000 0.987 154 F CB 0.865 39.633 39.000 -0.386 0.000 1.472 154 F HN -0.125 nan 8.300 nan 0.000 0.501 155 G N -1.363 107.466 108.800 0.049 0.000 4.247 155 G HA2 0.092 4.053 3.960 0.002 0.000 0.231 155 G HA3 0.092 4.053 3.960 0.002 0.000 0.231 155 G C 0.167 175.157 174.900 0.151 0.000 1.079 155 G CA 0.161 45.303 45.100 0.072 0.000 0.850 155 G HN 0.138 nan 8.290 nan 0.000 0.435 156 F N 0.916 120.782 119.950 -0.140 0.000 2.537 156 F HA 0.403 4.931 4.527 0.002 0.000 0.277 156 F C 1.589 177.212 175.800 -0.296 0.000 1.013 156 F CA 0.951 58.830 58.000 -0.202 0.000 1.332 156 F CB 0.434 39.301 39.000 -0.220 0.000 1.108 156 F HN 0.025 nan 8.300 nan 0.000 0.679 157 T N -0.897 113.538 114.554 -0.199 0.000 2.729 157 T HA 0.444 4.795 4.350 0.002 0.000 0.298 157 T C -0.160 174.431 174.700 -0.182 0.000 1.013 157 T CA 0.397 62.313 62.100 -0.306 0.000 0.957 157 T CB 0.615 69.318 68.868 -0.274 0.000 1.130 157 T HN 0.130 nan 8.240 nan 0.000 0.526 158 S N 0.995 116.599 115.700 -0.160 0.000 4.445 158 S HA 0.040 4.511 4.470 0.002 0.000 0.064 158 S C -0.881 173.663 174.600 -0.093 0.000 0.860 158 S CA -0.778 57.362 58.200 -0.100 0.000 0.857 158 S CB -0.477 62.673 63.200 -0.084 0.000 0.742 158 S HN 1.001 nan 8.310 nan 0.000 0.768 159 K N 2.643 122.993 120.400 -0.083 0.000 2.149 159 K HA 0.158 4.480 4.320 0.002 0.000 0.244 159 K C -0.011 176.557 176.600 -0.053 0.000 1.369 159 K CA 1.124 57.372 56.287 -0.065 0.000 1.368 159 K CB -0.915 31.558 32.500 -0.045 0.000 0.757 159 K HN 0.691 nan 8.250 nan 0.000 0.494 160 A N 4.613 127.396 122.820 -0.060 0.000 2.893 160 A HA 0.230 4.551 4.320 0.002 0.000 0.298 160 A C -0.465 177.089 177.584 -0.049 0.000 1.227 160 A CA -0.410 51.599 52.037 -0.047 0.000 0.845 160 A CB -0.028 18.945 19.000 -0.044 0.000 1.430 160 A HN 0.674 nan 8.150 nan 0.000 0.493 161 E N 0.783 120.958 120.200 -0.041 0.000 2.162 161 E HA -0.284 4.068 4.350 0.002 0.000 0.209 161 E C 0.717 177.289 176.600 -0.046 0.000 1.328 161 E CA 1.284 57.663 56.400 -0.036 0.000 0.712 161 E CB -0.976 28.709 29.700 -0.025 0.000 1.107 161 E HN 0.708 nan 8.360 nan 0.000 0.347 162 S N -1.196 114.463 115.700 -0.068 0.000 6.176 162 S HA 0.011 4.482 4.470 0.002 0.000 0.108 162 S C 0.948 175.468 174.600 -0.133 0.000 1.234 162 S CA -0.005 58.142 58.200 -0.088 0.000 1.275 162 S CB -0.131 63.013 63.200 -0.093 0.000 1.979 162 S HN 0.300 nan 8.310 nan 0.000 0.622 163 M N 2.377 121.862 119.600 -0.191 0.000 2.722 163 M HA 0.263 4.744 4.480 0.002 0.000 0.238 163 M C 0.104 176.220 176.300 -0.307 0.000 1.098 163 M CA 1.170 56.285 55.300 -0.309 0.000 1.062 163 M CB -1.347 31.021 32.600 -0.387 0.000 1.573 163 M HN 0.572 nan 8.290 nan 0.000 0.531 164 R N -1.256 119.138 120.500 -0.177 0.000 2.388 164 R HA 0.213 4.554 4.340 0.002 0.000 0.157 164 R C -3.020 173.241 176.300 -0.064 0.000 1.187 164 R CA -0.538 55.493 56.100 -0.116 0.000 0.794 164 R CB -1.285 28.934 30.300 -0.136 0.000 1.319 164 R HN 0.014 nan 8.270 nan 0.000 0.545 165 P HA -0.014 nan 4.420 nan 0.000 0.204 165 P C 0.500 177.791 177.300 -0.015 0.000 1.214 165 P CA 0.629 63.711 63.100 -0.031 0.000 0.902 165 P CB 0.248 31.932 31.700 -0.027 0.000 0.733 166 E N 0.365 120.562 120.200 -0.006 0.000 3.533 166 E HA -0.104 4.247 4.350 0.002 0.000 0.478 166 E C 0.630 177.231 176.600 0.001 0.000 0.791 166 E CA 0.873 57.274 56.400 0.002 0.000 3.034 166 E CB -1.089 28.618 29.700 0.012 0.000 0.943 166 E HN -0.147 nan 8.360 nan 0.000 0.476 167 V N 2.159 122.076 119.914 0.005 0.000 1.973 167 V HA 0.066 4.187 4.120 0.002 0.000 0.255 167 V C 1.283 177.382 176.094 0.008 0.000 1.605 167 V CA 0.616 62.917 62.300 0.002 0.000 1.542 167 V CB -0.440 31.382 31.823 -0.001 0.000 1.504 167 V HN 0.502 nan 8.190 nan 0.000 0.505 168 A N 2.038 124.864 122.820 0.010 0.000 2.019 168 A HA -0.151 4.171 4.320 0.002 0.000 0.219 168 A C 2.447 180.061 177.584 0.051 0.000 1.164 168 A CA 1.923 53.977 52.037 0.028 0.000 0.644 168 A CB -0.253 18.750 19.000 0.004 0.000 0.805 168 A HN 0.644 nan 8.150 nan 0.000 0.449 169 S N -0.917 114.792 115.700 0.015 0.000 2.447 169 S HA -0.117 4.354 4.470 0.002 0.000 0.233 169 S C 1.962 176.549 174.600 -0.021 0.000 1.006 169 S CA 1.877 60.074 58.200 -0.004 0.000 0.957 169 S CB -0.587 62.602 63.200 -0.019 0.000 0.773 169 S HN 0.639 nan 8.310 nan 0.000 0.507 170 T N 1.408 115.956 114.554 -0.011 0.000 2.635 170 T HA -0.130 4.222 4.350 0.002 0.000 0.267 170 T C 1.248 175.916 174.700 -0.053 0.000 1.040 170 T CA 1.790 63.863 62.100 -0.045 0.000 1.156 170 T CB -0.595 68.249 68.868 -0.040 0.000 0.863 170 T HN 0.588 nan 8.240 nan 0.000 0.430 171 F N 2.270 122.175 119.950 -0.074 0.000 2.075 171 F HA -0.073 4.455 4.527 0.002 0.000 0.297 171 F C 2.418 178.170 175.800 -0.079 0.000 1.113 171 F CA 1.850 59.816 58.000 -0.057 0.000 1.218 171 F CB -0.402 38.568 39.000 -0.050 0.000 0.984 171 F HN -0.027 nan 8.300 nan 0.000 0.472 172 K N 0.374 120.742 120.400 -0.053 0.000 2.071 172 K HA -0.270 4.051 4.320 0.002 0.000 0.217 172 K C 1.879 178.294 176.600 -0.308 0.000 1.054 172 K CA 2.716 58.901 56.287 -0.170 0.000 0.937 172 K CB -0.802 31.661 32.500 -0.062 0.000 0.719 172 K HN 0.292 nan 8.250 nan 0.000 0.454 173 V N 1.764 121.543 119.914 -0.225 0.000 2.214 173 V HA -0.315 3.806 4.120 0.002 0.000 0.247 173 V C 2.493 178.436 176.094 -0.252 0.000 1.051 173 V CA 2.314 64.496 62.300 -0.196 0.000 1.003 173 V CB -0.625 31.101 31.823 -0.161 0.000 0.635 173 V HN 0.375 nan 8.190 nan 0.000 0.447 174 L N -0.282 120.751 121.223 -0.317 0.000 2.123 174 L HA -0.310 4.031 4.340 0.002 0.000 0.217 174 L C 2.708 179.407 176.870 -0.284 0.000 1.081 174 L CA 2.300 56.987 54.840 -0.255 0.000 0.772 174 L CB -0.743 41.147 42.059 -0.281 0.000 0.890 174 L HN 0.325 nan 8.230 nan 0.000 0.437 175 R N 0.033 120.130 120.500 -0.670 0.000 2.075 175 R HA -0.096 4.245 4.340 0.002 0.000 0.226 175 R C 1.985 178.101 176.300 -0.307 0.000 1.114 175 R CA 1.242 56.971 56.100 -0.618 0.000 0.972 175 R CB -0.075 29.705 30.300 -0.866 0.000 0.869 175 R HN 0.434 nan 8.270 nan 0.000 0.437 176 N N 0.295 118.851 118.700 -0.240 0.000 2.309 176 N HA -0.100 4.641 4.740 0.002 0.000 0.182 176 N C 1.736 177.234 175.510 -0.019 0.000 1.018 176 N CA 0.889 53.882 53.050 -0.095 0.000 0.876 176 N CB 0.029 38.471 38.487 -0.076 0.000 0.972 176 N HN 0.068 nan 8.380 nan 0.000 0.434 177 V N 1.000 120.916 119.914 0.003 0.000 2.273 177 V HA -0.137 3.984 4.120 0.002 0.000 0.242 177 V C 2.195 178.379 176.094 0.150 0.000 1.035 177 V CA 1.604 63.983 62.300 0.132 0.000 1.013 177 V CB -1.026 30.956 31.823 0.266 0.000 0.652 177 V HN 0.246 nan 8.190 nan 0.000 0.452 178 T N 0.554 115.164 114.554 0.095 0.000 2.592 178 T HA -0.283 4.068 4.350 0.002 0.000 0.267 178 T C 1.910 176.576 174.700 -0.058 0.000 1.060 178 T CA 2.116 64.150 62.100 -0.110 0.000 1.167 178 T CB -0.568 68.030 68.868 -0.449 0.000 0.863 178 T HN 0.201 nan 8.240 nan 0.000 0.431 179 V N 1.190 121.060 119.914 -0.072 0.000 2.223 179 V HA -0.274 3.847 4.120 0.002 0.000 0.253 179 V C 2.677 178.833 176.094 0.104 0.000 1.061 179 V CA 2.423 64.736 62.300 0.022 0.000 1.035 179 V CB -1.052 30.814 31.823 0.072 0.000 0.653 179 V HN 0.394 nan 8.190 nan 0.000 0.454 180 V N -0.812 119.165 119.914 0.104 0.000 2.255 180 V HA -0.287 3.834 4.120 0.002 0.000 0.247 180 V C 2.243 178.430 176.094 0.156 0.000 1.051 180 V CA 2.233 64.600 62.300 0.112 0.000 1.018 180 V CB -0.685 31.188 31.823 0.084 0.000 0.641 180 V HN 0.452 nan 8.190 nan 0.000 0.445 181 L N -1.486 119.859 121.223 0.204 0.000 1.956 181 L HA -0.245 4.096 4.340 0.002 0.000 0.216 181 L C 2.544 179.665 176.870 0.419 0.000 1.073 181 L CA 2.554 57.553 54.840 0.266 0.000 0.762 181 L CB -0.442 41.795 42.059 0.296 0.000 0.889 181 L HN 0.408 nan 8.230 nan 0.000 0.433 182 W N -0.060 121.312 121.300 0.119 0.000 2.333 182 W HA -0.203 4.458 4.660 0.002 0.000 0.316 182 W C 2.946 179.565 176.519 0.167 0.000 1.215 182 W CA 1.407 58.822 57.345 0.116 0.000 1.278 182 W CB -1.278 28.156 29.460 -0.043 0.000 1.154 182 W HN 0.095 nan 8.180 nan 0.000 0.486 183 S N 0.202 116.108 115.700 0.344 0.000 2.392 183 S HA -0.268 4.203 4.470 0.002 0.000 0.232 183 S C 1.989 176.700 174.600 0.185 0.000 1.041 183 S CA 1.692 60.020 58.200 0.213 0.000 1.026 183 S CB -0.988 62.301 63.200 0.149 0.000 0.845 183 S HN 0.300 nan 8.310 nan 0.000 0.465 184 A N 0.811 123.722 122.820 0.151 0.000 1.865 184 A HA -0.138 4.183 4.320 0.002 0.000 0.217 184 A C 1.827 179.419 177.584 0.013 0.000 1.191 184 A CA 1.715 53.762 52.037 0.017 0.000 0.623 184 A CB -1.162 17.764 19.000 -0.124 0.000 0.826 184 A HN 0.529 nan 8.150 nan 0.000 0.444 185 Y N 0.252 120.579 120.300 0.045 0.000 2.069 185 Y HA -0.205 4.346 4.550 0.002 0.000 0.278 185 Y C 0.013 176.082 175.900 0.282 0.000 1.175 185 Y CA 2.571 60.751 58.100 0.133 0.000 1.134 185 Y CB -1.935 36.427 38.460 -0.163 0.000 0.965 185 Y HN 0.309 nan 8.280 nan 0.000 0.498 186 P HA -0.182 nan 4.420 nan 0.000 0.215 186 P C 1.805 179.480 177.300 0.625 0.000 1.157 186 P CA 2.070 65.424 63.100 0.424 0.000 0.874 186 P CB -0.094 31.703 31.700 0.163 0.000 0.790 187 V N -0.699 119.452 119.914 0.395 0.000 2.469 187 V HA -0.172 3.950 4.120 0.002 0.000 0.251 187 V C 2.315 178.542 176.094 0.221 0.000 1.064 187 V CA 1.659 64.145 62.300 0.310 0.000 1.066 187 V CB -1.257 30.661 31.823 0.158 0.000 0.667 187 V HN -0.014 nan 8.190 nan 0.000 0.461 188 V N -1.776 118.211 119.914 0.122 0.000 3.217 188 V HA -0.112 4.009 4.120 0.002 0.000 0.264 188 V C 1.723 177.906 176.094 0.148 0.000 1.135 188 V CA 1.207 63.428 62.300 -0.132 0.000 1.142 188 V CB -0.439 30.913 31.823 -0.786 0.000 0.754 188 V HN 0.775 nan 8.190 nan 0.000 0.484 189 W N -0.227 121.304 121.300 0.385 0.000 2.630 189 W HA 0.064 4.725 4.660 0.002 0.000 0.271 189 W C 1.943 178.666 176.519 0.340 0.000 1.244 189 W CA 0.661 58.333 57.345 0.545 0.000 1.353 189 W CB 0.181 30.086 29.460 0.742 0.000 1.080 189 W HN 0.243 nan 8.180 nan 0.000 0.594 190 L N 1.698 123.212 121.223 0.486 0.000 2.056 190 L HA -0.112 4.229 4.340 0.002 0.000 0.207 190 L C 2.149 179.038 176.870 0.032 0.000 1.078 190 L CA 2.392 57.314 54.840 0.136 0.000 0.749 190 L CB -1.018 41.038 42.059 -0.005 0.000 0.901 190 L HN 0.223 nan 8.230 nan 0.000 0.433 191 I N -2.594 118.000 120.570 0.041 0.000 2.761 191 I HA 0.222 4.394 4.170 0.002 0.000 0.261 191 I C 1.422 177.524 176.117 -0.024 0.000 1.198 191 I CA 0.383 61.682 61.300 -0.002 0.000 1.482 191 I CB -1.421 36.574 38.000 -0.010 0.000 1.100 191 I HN 0.220 nan 8.210 nan 0.000 0.445 192 G N 1.265 110.038 108.800 -0.045 0.000 2.563 192 G HA2 0.223 4.184 3.960 0.002 0.000 0.283 192 G HA3 0.223 4.184 3.960 0.002 0.000 0.283 192 G C 1.061 175.931 174.900 -0.051 0.000 1.309 192 G CA 0.255 45.330 45.100 -0.042 0.000 1.022 192 G HN 0.339 nan 8.290 nan 0.000 0.501 193 S N -1.123 114.571 115.700 -0.009 0.000 2.399 193 S HA -0.148 4.323 4.470 0.002 0.000 0.231 193 S C 1.724 176.335 174.600 0.018 0.000 1.022 193 S CA 1.811 60.013 58.200 0.003 0.000 0.983 193 S CB -0.384 62.829 63.200 0.022 0.000 0.803 193 S HN 0.717 nan 8.310 nan 0.000 0.480 194 E N 1.567 121.744 120.200 -0.038 0.000 2.038 194 E HA -0.040 4.311 4.350 0.002 0.000 0.195 194 E C 2.123 178.520 176.600 -0.339 0.000 1.000 194 E CA 1.203 57.557 56.400 -0.077 0.000 0.803 194 E CB -0.528 29.008 29.700 -0.273 0.000 0.750 194 E HN 0.689 nan 8.360 nan 0.000 0.448 195 G N 0.412 108.778 108.800 -0.722 0.000 2.549 195 G HA2 0.141 4.102 3.960 0.002 0.000 0.219 195 G HA3 0.141 4.102 3.960 0.002 0.000 0.219 195 G C 1.417 176.407 174.900 0.150 0.000 1.677 195 G CA 0.455 45.194 45.100 -0.602 0.000 0.929 195 G HN 0.304 nan 8.290 nan 0.000 0.549 196 A N -0.759 122.172 122.820 0.186 0.000 2.072 196 A HA 0.452 4.773 4.320 0.002 0.000 0.216 196 A C 1.753 179.439 177.584 0.170 0.000 1.156 196 A CA 1.491 53.690 52.037 0.270 0.000 0.701 196 A CB -0.589 18.457 19.000 0.077 0.000 0.816 196 A HN 2.051 nan 8.150 nan 0.000 0.458 197 G N -0.658 108.190 108.800 0.081 0.000 2.368 197 G HA2 -0.186 3.776 3.960 0.002 0.000 0.290 197 G HA3 -0.186 3.776 3.960 0.002 0.000 0.290 197 G C 0.381 175.289 174.900 0.013 0.000 1.098 197 G CA 0.364 45.484 45.100 0.033 0.000 1.073 197 G HN 0.403 nan 8.290 nan 0.000 0.511 198 I N -1.356 119.216 120.570 0.004 0.000 3.616 198 I HA 0.123 4.294 4.170 0.002 0.000 0.296 198 I C 0.603 176.713 176.117 -0.011 0.000 1.226 198 I CA 0.660 61.957 61.300 -0.005 0.000 1.394 198 I CB 0.706 38.701 38.000 -0.009 0.000 1.171 198 I HN 0.139 nan 8.210 nan 0.000 0.442 199 V N 2.394 122.300 119.914 -0.014 0.000 2.735 199 V HA 0.392 4.513 4.120 0.002 0.000 0.310 199 V C -2.404 173.687 176.094 -0.005 0.000 1.061 199 V CA -1.706 60.585 62.300 -0.015 0.000 0.913 199 V CB 1.440 33.246 31.823 -0.030 0.000 1.005 199 V HN -0.012 nan 8.190 nan 0.000 0.428 200 P HA 0.131 nan 4.420 nan 0.000 0.272 200 P C 0.986 178.311 177.300 0.041 0.000 1.230 200 P CA -0.310 62.803 63.100 0.020 0.000 0.788 200 P CB 1.298 33.013 31.700 0.026 0.000 0.949 201 L N 2.658 123.918 121.223 0.062 0.000 2.103 201 L HA -0.285 4.056 4.340 0.002 0.000 0.215 201 L C 2.283 179.226 176.870 0.121 0.000 1.080 201 L CA 2.312 57.215 54.840 0.105 0.000 0.764 201 L CB -1.157 40.983 42.059 0.135 0.000 0.890 201 L HN 0.497 nan 8.230 nan 0.000 0.435 202 N N -0.853 117.921 118.700 0.123 0.000 2.049 202 N HA -0.272 4.470 4.740 0.002 0.000 0.198 202 N C 1.759 177.356 175.510 0.146 0.000 1.030 202 N CA 1.942 55.100 53.050 0.180 0.000 0.870 202 N CB -0.061 38.516 38.487 0.150 0.000 1.045 202 N HN 0.364 nan 8.380 nan 0.000 0.434 203 I N 1.178 121.772 120.570 0.041 0.000 2.480 203 I HA -0.130 4.041 4.170 0.002 0.000 0.251 203 I C 2.258 178.304 176.117 -0.119 0.000 1.124 203 I CA 1.013 62.269 61.300 -0.073 0.000 1.444 203 I CB -1.363 36.596 38.000 -0.067 0.000 1.098 203 I HN 0.349 nan 8.210 nan 0.000 0.428 204 E N 0.735 120.909 120.200 -0.045 0.000 2.110 204 E HA -0.183 4.169 4.350 0.002 0.000 0.193 204 E C 1.865 178.479 176.600 0.025 0.000 0.988 204 E CA 2.005 58.379 56.400 -0.042 0.000 0.804 204 E CB -1.253 28.481 29.700 0.056 0.000 0.745 204 E HN 0.312 nan 8.360 nan 0.000 0.458 205 T N 2.044 116.634 114.554 0.059 0.000 2.684 205 T HA -0.117 4.234 4.350 0.002 0.000 0.267 205 T C 1.636 176.316 174.700 -0.034 0.000 1.036 205 T CA 1.349 63.492 62.100 0.073 0.000 1.148 205 T CB -0.343 68.591 68.868 0.111 0.000 0.863 205 T HN 0.187 nan 8.240 nan 0.000 0.436 206 L N 1.453 122.457 121.223 -0.365 0.000 2.046 206 L HA -0.023 4.319 4.340 0.002 0.000 0.208 206 L C 2.170 178.815 176.870 -0.375 0.000 1.077 206 L CA 1.767 56.174 54.840 -0.721 0.000 0.747 206 L CB -1.183 39.984 42.059 -1.485 0.000 0.896 206 L HN 0.330 nan 8.230 nan 0.000 0.432 207 L N -1.109 119.929 121.223 -0.308 0.000 2.012 207 L HA -0.246 4.095 4.340 0.002 0.000 0.210 207 L C 2.668 179.414 176.870 -0.207 0.000 1.073 207 L CA 1.280 55.944 54.840 -0.294 0.000 0.748 207 L CB -0.995 40.845 42.059 -0.365 0.000 0.891 207 L HN 0.133 nan 8.230 nan 0.000 0.431 208 F N -0.460 119.477 119.950 -0.023 0.000 2.234 208 F HA -0.156 4.373 4.527 0.002 0.000 0.299 208 F C 2.562 178.464 175.800 0.169 0.000 1.087 208 F CA 1.083 59.149 58.000 0.110 0.000 1.340 208 F CB -0.402 38.787 39.000 0.315 0.000 1.031 208 F HN 0.042 nan 8.300 nan 0.000 0.500 209 M N -0.449 119.325 119.600 0.290 0.000 2.254 209 M HA -0.119 4.362 4.480 0.002 0.000 0.265 209 M C 1.878 178.193 176.300 0.024 0.000 1.066 209 M CA 1.294 56.700 55.300 0.177 0.000 1.123 209 M CB -0.284 32.392 32.600 0.127 0.000 1.388 209 M HN 0.009 nan 8.290 nan 0.000 0.425 210 V N 1.066 120.956 119.914 -0.041 0.000 2.427 210 V HA -0.268 3.854 4.120 0.002 0.000 0.248 210 V C 2.435 178.507 176.094 -0.037 0.000 1.051 210 V CA 1.344 63.599 62.300 -0.076 0.000 1.048 210 V CB -0.731 31.008 31.823 -0.140 0.000 0.666 210 V HN 0.479 nan 8.190 nan 0.000 0.456 211 L N -0.343 120.853 121.223 -0.045 0.000 2.109 211 L HA -0.116 4.225 4.340 0.002 0.000 0.207 211 L C 2.348 179.307 176.870 0.148 0.000 1.086 211 L CA 1.345 56.139 54.840 -0.076 0.000 0.760 211 L CB -0.714 41.056 42.059 -0.480 0.000 0.910 211 L HN 0.323 nan 8.230 nan 0.000 0.437 212 D N -0.114 120.443 120.400 0.262 0.000 2.117 212 D HA -0.123 4.518 4.640 0.002 0.000 0.198 212 D C 2.379 178.752 176.300 0.121 0.000 0.982 212 D CA 1.050 55.228 54.000 0.297 0.000 0.828 212 D CB -0.175 40.865 40.800 0.401 0.000 0.967 212 D HN 0.073 nan 8.370 nan 0.000 0.464 213 V N 1.105 121.033 119.914 0.023 0.000 2.261 213 V HA -0.241 3.880 4.120 0.002 0.000 0.246 213 V C 2.552 178.695 176.094 0.082 0.000 1.047 213 V CA 1.713 64.025 62.300 0.020 0.000 1.015 213 V CB -0.694 31.122 31.823 -0.011 0.000 0.642 213 V HN 0.130 nan 8.190 nan 0.000 0.446 214 S N 0.293 116.041 115.700 0.080 0.000 2.368 214 S HA -0.297 4.174 4.470 0.002 0.000 0.226 214 S C 2.182 176.888 174.600 0.177 0.000 1.044 214 S CA 1.903 60.171 58.200 0.113 0.000 1.062 214 S CB -0.634 62.620 63.200 0.090 0.000 0.931 214 S HN 0.687 nan 8.310 nan 0.000 0.440 215 A N 1.129 124.046 122.820 0.161 0.000 1.897 215 A HA -0.044 4.278 4.320 0.002 0.000 0.215 215 A C 2.047 179.718 177.584 0.146 0.000 1.181 215 A CA 1.556 53.669 52.037 0.127 0.000 0.620 215 A CB -0.389 18.650 19.000 0.064 0.000 0.821 215 A HN 0.396 nan 8.150 nan 0.000 0.443 216 K N -0.997 119.489 120.400 0.145 0.000 2.228 216 K HA 0.103 4.425 4.320 0.002 0.000 0.202 216 K C 1.374 178.067 176.600 0.156 0.000 1.051 216 K CA 1.220 57.590 56.287 0.139 0.000 0.960 216 K CB 0.101 32.687 32.500 0.143 0.000 0.743 216 K HN 0.362 nan 8.250 nan 0.000 0.458 217 V N -1.751 118.278 119.914 0.193 0.000 3.264 217 V HA 0.168 4.290 4.120 0.002 0.000 0.217 217 V C 1.991 178.250 176.094 0.275 0.000 1.236 217 V CA 0.840 63.309 62.300 0.282 0.000 1.287 217 V CB -0.835 31.126 31.823 0.231 0.000 1.241 217 V HN 0.260 nan 8.190 nan 0.000 0.518 218 G N 0.411 109.327 108.800 0.194 0.000 2.764 218 G HA2 -0.405 3.557 3.960 0.002 0.000 0.219 218 G HA3 -0.405 3.557 3.960 0.002 0.000 0.219 218 G C 1.539 176.556 174.900 0.196 0.000 1.259 218 G CA 1.818 47.015 45.100 0.162 0.000 0.793 218 G HN 0.375 nan 8.290 nan 0.000 0.633 219 F N 2.485 122.480 119.950 0.075 0.000 2.111 219 F HA -0.158 4.370 4.527 0.002 0.000 0.300 219 F C 2.665 178.492 175.800 0.046 0.000 1.088 219 F CA 2.106 60.142 58.000 0.062 0.000 1.243 219 F CB -0.495 38.553 39.000 0.080 0.000 0.996 219 F HN 0.154 nan 8.300 nan 0.000 0.483 220 G N 0.472 109.401 108.800 0.215 0.000 2.440 220 G HA2 -0.226 3.736 3.960 0.002 0.000 0.218 220 G HA3 -0.226 3.736 3.960 0.002 0.000 0.218 220 G C 1.583 176.537 174.900 0.091 0.000 1.154 220 G CA 0.925 46.035 45.100 0.018 0.000 0.767 220 G HN 0.303 nan 8.290 nan 0.000 0.552 221 L N 0.585 121.976 121.223 0.280 0.000 1.989 221 L HA -0.035 4.306 4.340 0.002 0.000 0.211 221 L C 2.975 179.886 176.870 0.069 0.000 1.071 221 L CA 1.253 56.246 54.840 0.255 0.000 0.749 221 L CB -1.313 40.823 42.059 0.129 0.000 0.890 221 L HN 0.235 nan 8.230 nan 0.000 0.431 222 I N 0.294 120.838 120.570 -0.043 0.000 2.053 222 I HA -0.383 3.788 4.170 0.002 0.000 0.236 222 I C 2.525 178.535 176.117 -0.179 0.000 1.038 222 I CA 1.786 63.003 61.300 -0.139 0.000 1.304 222 I CB -0.550 37.295 38.000 -0.258 0.000 1.023 222 I HN 0.287 nan 8.210 nan 0.000 0.395 223 L N -0.439 120.606 121.223 -0.296 0.000 2.189 223 L HA -0.191 4.150 4.340 0.002 0.000 0.214 223 L C 2.118 178.859 176.870 -0.216 0.000 1.097 223 L CA 1.871 56.533 54.840 -0.297 0.000 0.764 223 L CB -1.046 40.818 42.059 -0.325 0.000 0.900 223 L HN 0.217 nan 8.230 nan 0.000 0.436 224 L N -0.980 120.178 121.223 -0.109 0.000 2.127 224 L HA 0.071 4.412 4.340 0.002 0.000 0.203 224 L C 2.064 178.987 176.870 0.087 0.000 1.080 224 L CA 0.303 55.138 54.840 -0.009 0.000 0.768 224 L CB -0.384 41.755 42.059 0.132 0.000 0.924 224 L HN 0.241 nan 8.230 nan 0.000 0.444 225 R N 1.076 121.620 120.500 0.074 0.000 3.385 225 R HA 0.069 4.410 4.340 0.002 0.000 0.236 225 R C -0.358 175.961 176.300 0.031 0.000 1.663 225 R CA 0.065 56.211 56.100 0.076 0.000 1.444 225 R CB -0.629 29.703 30.300 0.054 0.000 1.218 225 R HN 0.048 nan 8.270 nan 0.000 0.575 226 S N -0.105 115.607 115.700 0.021 0.000 2.707 226 S HA 0.381 4.852 4.470 0.002 0.000 0.303 226 S C -0.349 174.276 174.600 0.042 0.000 1.132 226 S CA -0.788 57.406 58.200 -0.010 0.000 1.046 226 S CB 0.877 64.022 63.200 -0.091 0.000 1.004 226 S HN 0.276 nan 8.310 nan 0.000 0.483 227 R N 3.231 123.772 120.500 0.068 0.000 4.779 227 R HA 0.423 4.765 4.340 0.002 0.000 0.217 227 R C 1.022 177.377 176.300 0.091 0.000 1.934 227 R CA 0.474 56.652 56.100 0.129 0.000 1.623 227 R CB -0.242 30.100 30.300 0.071 0.000 1.364 227 R HN 0.611 nan 8.270 nan 0.000 0.799 228 A N -0.023 122.820 122.820 0.037 0.000 2.140 228 A HA 0.112 4.434 4.320 0.002 0.000 0.199 228 A C 1.505 179.061 177.584 -0.046 0.000 1.416 228 A CA -0.207 51.828 52.037 -0.003 0.000 1.018 228 A CB 0.091 19.065 19.000 -0.044 0.000 1.117 228 A HN 0.444 nan 8.150 nan 0.000 0.480 229 I N -4.095 116.362 120.570 -0.189 0.000 2.928 229 I HA 0.109 4.280 4.170 0.002 0.000 0.266 229 I C 1.899 177.987 176.117 -0.048 0.000 1.234 229 I CA 0.957 62.042 61.300 -0.358 0.000 1.483 229 I CB -0.414 37.004 38.000 -0.970 0.000 1.097 229 I HN 0.110 nan 8.210 nan 0.000 0.455 230 F N 2.651 122.614 119.950 0.022 0.000 2.234 230 F HA 0.223 4.751 4.527 0.002 0.000 0.296 230 F C 1.609 177.446 175.800 0.062 0.000 1.089 230 F CA 0.946 58.985 58.000 0.066 0.000 1.343 230 F CB 0.186 39.211 39.000 0.042 0.000 1.040 230 F HN 0.165 nan 8.300 nan 0.000 0.498 231 G N 0.028 108.968 108.800 0.233 0.000 2.738 231 G HA2 0.147 4.109 3.960 0.002 0.000 0.281 231 G HA3 0.147 4.109 3.960 0.002 0.000 0.281 231 G C -0.568 174.390 174.900 0.097 0.000 1.527 231 G CA -0.323 44.865 45.100 0.147 0.000 1.132 231 G HN -0.151 nan 8.290 nan 0.000 0.569 232 E N 1.720 121.976 120.200 0.092 0.000 2.424 232 E HA 0.322 4.673 4.350 0.002 0.000 0.237 232 E C 1.091 177.714 176.600 0.039 0.000 1.381 232 E CA 0.325 56.763 56.400 0.063 0.000 1.587 232 E CB 0.518 30.259 29.700 0.069 0.000 1.398 232 E HN 0.561 nan 8.360 nan 0.000 0.439 233 A N 1.098 123.942 122.820 0.039 0.000 2.084 233 A HA 0.178 4.500 4.320 0.002 0.000 0.211 233 A C 0.358 177.951 177.584 0.016 0.000 2.280 233 A CA 0.190 52.243 52.037 0.025 0.000 1.128 233 A CB 0.528 19.546 19.000 0.030 0.000 1.248 233 A HN 0.192 nan 8.150 nan 0.000 0.624 234 E N -0.822 119.389 120.200 0.018 0.000 3.164 234 E HA 0.466 4.817 4.350 0.002 0.000 0.269 234 E C -0.695 175.910 176.600 0.009 0.000 1.067 234 E CA 0.420 56.826 56.400 0.009 0.000 1.212 234 E CB -0.739 28.964 29.700 0.004 0.000 1.202 234 E HN 1.360 nan 8.360 nan 0.000 0.394 235 A N 0.689 123.517 122.820 0.014 0.000 2.555 235 A HA 0.663 4.984 4.320 0.002 0.000 0.297 235 A C -2.676 174.914 177.584 0.011 0.000 1.060 235 A CA -1.087 50.954 52.037 0.007 0.000 0.710 235 A CB 1.560 20.561 19.000 0.002 0.000 1.282 235 A HN -0.019 nan 8.150 nan 0.000 0.399 236 P HA -0.054 nan 4.420 nan 0.000 0.215 236 P C 0.157 177.447 177.300 -0.016 0.000 1.157 236 P CA 1.292 64.392 63.100 0.000 0.000 0.863 236 P CB 0.123 31.818 31.700 -0.009 0.000 0.787 237 E N -1.582 118.589 120.200 -0.048 0.000 2.291 237 E HA -0.187 4.164 4.350 0.002 0.000 0.181 237 E C -1.675 174.831 176.600 -0.157 0.000 1.480 237 E CA -0.461 55.873 56.400 -0.110 0.000 0.674 237 E CB -0.831 28.788 29.700 -0.135 0.000 1.108 237 E HN 0.141 nan 8.360 nan 0.000 0.357 238 P HA -0.126 nan 4.420 nan 0.000 0.207 238 P C 0.045 177.268 177.300 -0.128 0.000 0.938 238 P CA 1.702 64.751 63.100 -0.084 0.000 0.948 238 P CB 0.116 31.785 31.700 -0.053 0.000 0.643 239 S N 0.000 115.637 115.700 -0.105 0.000 2.498 239 S HA 0.000 4.471 4.470 0.002 0.000 0.327 239 S CA 0.000 58.136 58.200 -0.108 0.000 1.107 239 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 239 S HN 0.000 nan 8.310 nan 0.000 0.517