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 2z6i_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTRITELLKI DYPIFQGGXA WVADGDLAGA VSKAGGLGII GGGNAPKEVV DATA SEQUENCE KANIDKIKSL TDKPFGVNIX LLSPFVEDIV DLVIEEGVKV VTTGAGNPSK DATA SEQUENCE YXERFHEAGI IVIPVVPSVA LAKRXEKIGA DAVIAEGXEA GGHIGKLTTX DATA SEQUENCE TLVRQVATAI SIPVIAAGGI ADGEGAAAGF XLGAEAVQVG TRFVVAKESN DATA SEQUENCE AHPNYKEKIL KARDIDTTIS AQHFGHAVRA IKNQLTRDFE LAEKDAFKQX DATA SEQUENCE XXDLEIFEQX GAGALAKAVV HGDVDGGSVX AGQIAGLVSK EETAEEILKD DATA SEQUENCE LYYGAAKKIQ EEASRWTGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.533 32.500 0.056 0.000 1.064 3 T N -2.139 112.486 114.554 0.119 0.000 2.887 3 T HA 0.410 4.786 4.350 0.044 0.000 0.292 3 T C 0.721 175.467 174.700 0.077 0.000 1.087 3 T CA -0.948 61.225 62.100 0.122 0.000 1.009 3 T CB 1.891 70.872 68.868 0.188 0.000 1.203 3 T HN 0.574 nan 8.240 nan 0.000 0.518 4 R N -0.053 120.479 120.500 0.053 0.000 2.159 4 R HA -0.018 4.348 4.340 0.044 0.000 0.237 4 R C 1.884 178.210 176.300 0.043 0.000 1.131 4 R CA 1.035 57.156 56.100 0.035 0.000 0.982 4 R CB -0.391 29.920 30.300 0.018 0.000 0.868 4 R HN 0.586 nan 8.270 nan 0.000 0.453 5 I N 0.543 121.146 120.570 0.055 0.000 2.333 5 I HA -0.186 4.010 4.170 0.044 0.000 0.246 5 I C 2.599 178.780 176.117 0.107 0.000 1.106 5 I CA 1.682 63.034 61.300 0.087 0.000 1.411 5 I CB -1.509 36.537 38.000 0.076 0.000 1.082 5 I HN 0.259 nan 8.210 nan 0.000 0.420 6 T N -0.890 113.726 114.554 0.104 0.000 2.759 6 T HA -0.150 4.226 4.350 0.044 0.000 0.269 6 T C 1.620 176.348 174.700 0.046 0.000 1.042 6 T CA 1.115 63.265 62.100 0.082 0.000 1.140 6 T CB -0.210 68.706 68.868 0.079 0.000 0.864 6 T HN 0.195 nan 8.240 nan 0.000 0.455 7 E N 0.951 121.177 120.200 0.043 0.000 2.112 7 E HA 0.127 4.503 4.350 0.044 0.000 0.190 7 E C 2.151 178.759 176.600 0.015 0.000 0.979 7 E CA 0.429 56.843 56.400 0.023 0.000 0.814 7 E CB -0.618 29.096 29.700 0.022 0.000 0.762 7 E HN 0.440 nan 8.360 nan 0.000 0.460 8 L N 0.205 121.442 121.223 0.023 0.000 2.056 8 L HA -0.089 4.277 4.340 0.044 0.000 0.207 8 L C 1.805 178.676 176.870 0.003 0.000 1.078 8 L CA 1.403 56.250 54.840 0.013 0.000 0.749 8 L CB -0.221 41.852 42.059 0.024 0.000 0.901 8 L HN 0.025 nan 8.230 nan 0.000 0.433 9 L N -0.497 120.735 121.223 0.016 0.000 2.567 9 L HA 0.139 4.505 4.340 0.044 0.000 0.225 9 L C 0.812 177.666 176.870 -0.026 0.000 1.119 9 L CA 0.302 55.136 54.840 -0.011 0.000 0.871 9 L CB -0.538 41.528 42.059 0.011 0.000 1.036 9 L HN 0.188 nan 8.230 nan 0.000 0.459 10 K N 0.837 121.229 120.400 -0.013 0.000 3.244 10 K HA -0.181 4.166 4.320 0.044 0.000 0.270 10 K C -0.361 176.217 176.600 -0.036 0.000 1.016 10 K CA 0.699 56.971 56.287 -0.025 0.000 0.754 10 K CB -1.792 30.688 32.500 -0.033 0.000 1.326 10 K HN 0.502 nan 8.250 nan 0.000 0.465 11 I N -4.019 116.536 120.570 -0.026 0.000 2.846 11 I HA 0.412 4.608 4.170 0.044 0.000 0.307 11 I C 0.590 176.652 176.117 -0.091 0.000 1.053 11 I CA -1.066 60.205 61.300 -0.048 0.000 1.050 11 I CB 2.002 40.002 38.000 -0.000 0.000 1.239 11 I HN -0.225 nan 8.210 nan 0.000 0.439 12 D N 1.760 122.031 120.400 -0.216 0.000 2.162 12 D HA 0.031 4.697 4.640 0.044 0.000 0.203 12 D C -0.244 175.803 176.300 -0.421 0.000 0.967 12 D CA 1.778 55.550 54.000 -0.381 0.000 0.840 12 D CB 0.011 40.435 40.800 -0.627 0.000 0.972 12 D HN 0.525 nan 8.370 nan 0.000 0.482 13 Y N 0.152 120.343 120.300 -0.182 0.000 2.360 13 Y HA 0.310 4.885 4.550 0.042 0.000 0.337 13 Y C -1.736 174.176 175.900 0.021 0.000 1.039 13 Y CA -2.569 55.387 58.100 -0.239 0.000 1.109 13 Y CB 1.866 40.159 38.460 -0.279 0.000 1.201 13 Y HN -0.185 nan 8.280 nan 0.000 0.458 14 P HA 0.168 nan 4.420 nan 0.000 0.225 14 P C -0.684 176.779 177.300 0.271 0.000 1.768 14 P CA 0.696 63.975 63.100 0.297 0.000 0.943 14 P CB -0.345 31.606 31.700 0.418 0.000 1.936 15 I N 1.084 121.842 120.570 0.313 0.000 2.534 15 I HA 0.352 4.548 4.170 0.044 0.000 0.288 15 I C -0.328 176.072 176.117 0.471 0.000 1.077 15 I CA -0.995 60.488 61.300 0.305 0.000 1.051 15 I CB 1.768 39.941 38.000 0.288 0.000 1.234 15 I HN -0.177 nan 8.210 nan 0.000 0.425 16 F N 4.208 124.224 119.950 0.109 0.000 2.421 16 F HA 0.352 4.899 4.527 0.034 0.000 0.337 16 F C 0.501 176.328 175.800 0.045 0.000 1.105 16 F CA -1.081 56.947 58.000 0.047 0.000 1.049 16 F CB 1.403 40.423 39.000 0.034 0.000 1.139 16 F HN 0.414 nan 8.300 nan 0.000 0.479 17 Q N 2.818 122.644 119.800 0.045 0.000 2.314 17 Q HA 0.336 4.702 4.340 0.044 0.000 0.257 17 Q C -0.064 175.946 176.000 0.017 0.000 0.975 17 Q CA -0.384 55.322 55.803 -0.162 0.000 0.933 17 Q CB 1.307 29.587 28.738 -0.765 0.000 1.195 17 Q HN 0.859 nan 8.270 nan 0.000 0.426 18 G N 2.979 111.862 108.800 0.137 0.000 2.380 18 G HA2 0.292 4.278 3.960 0.044 0.000 0.242 18 G HA3 0.292 4.278 3.960 0.044 0.000 0.242 18 G C 0.454 175.393 174.900 0.065 0.000 1.298 18 G CA 0.122 45.301 45.100 0.131 0.000 0.878 18 G HN 0.759 nan 8.290 nan 0.000 0.542 22 W N 0.432 121.719 121.300 -0.022 0.000 0.884 22 W HA -0.377 4.310 4.660 0.045 0.000 0.219 22 W C 1.454 177.922 176.519 -0.086 0.000 0.924 22 W CA 2.105 59.419 57.345 -0.052 0.000 0.352 22 W CB -1.385 28.044 29.460 -0.050 0.000 1.918 22 W HN 0.690 nan 8.180 nan 0.000 1.397 23 V N -0.141 119.840 119.914 0.112 0.000 2.407 23 V HA 0.055 4.202 4.120 0.044 0.000 0.245 23 V C 1.716 177.807 176.094 -0.005 0.000 1.041 23 V CA 1.785 64.090 62.300 0.008 0.000 1.040 23 V CB -0.940 30.862 31.823 -0.035 0.000 0.671 23 V HN 0.331 nan 8.190 nan 0.000 0.455 24 A N 2.066 124.877 122.820 -0.015 0.000 3.056 24 A HA 0.356 4.702 4.320 0.044 0.000 0.274 24 A C 0.133 177.671 177.584 -0.077 0.000 1.661 24 A CA -0.438 51.572 52.037 -0.045 0.000 1.363 24 A CB -0.980 17.996 19.000 -0.039 0.000 1.139 24 A HN 0.617 nan 8.150 nan 0.000 0.598 25 D N -0.016 120.339 120.400 -0.075 0.000 2.506 25 D HA 0.393 5.059 4.640 0.044 0.000 0.272 25 D C 1.403 177.630 176.300 -0.120 0.000 1.214 25 D CA 0.036 53.978 54.000 -0.097 0.000 1.067 25 D CB -0.013 40.743 40.800 -0.073 0.000 1.117 25 D HN 0.054 nan 8.370 nan 0.000 0.578 26 G N -0.698 108.019 108.800 -0.139 0.000 2.442 26 G HA2 -0.284 3.702 3.960 0.044 0.000 0.219 26 G HA3 -0.284 3.702 3.960 0.044 0.000 0.219 26 G C 1.027 175.836 174.900 -0.151 0.000 1.141 26 G CA 0.886 45.879 45.100 -0.179 0.000 0.763 26 G HN 0.505 nan 8.290 nan 0.000 0.554 27 D N 0.119 120.456 120.400 -0.106 0.000 2.084 27 D HA -0.101 4.565 4.640 0.044 0.000 0.194 27 D C 2.414 178.669 176.300 -0.076 0.000 0.990 27 D CA 0.818 54.770 54.000 -0.080 0.000 0.826 27 D CB -0.425 40.342 40.800 -0.055 0.000 0.971 27 D HN 0.252 nan 8.370 nan 0.000 0.453 28 L N 1.150 122.330 121.223 -0.072 0.000 1.994 28 L HA -0.062 4.304 4.340 0.044 0.000 0.208 28 L C 2.193 178.992 176.870 -0.119 0.000 1.071 28 L CA 2.048 56.846 54.840 -0.069 0.000 0.745 28 L CB -1.019 41.011 42.059 -0.048 0.000 0.892 28 L HN -0.017 nan 8.230 nan 0.000 0.431 29 A N -0.410 122.326 122.820 -0.140 0.000 1.908 29 A HA -0.119 4.227 4.320 0.044 0.000 0.218 29 A C 2.355 179.846 177.584 -0.156 0.000 1.181 29 A CA 1.777 53.716 52.037 -0.163 0.000 0.627 29 A CB -1.712 17.189 19.000 -0.166 0.000 0.818 29 A HN 0.571 nan 8.150 nan 0.000 0.445 30 G N -0.478 108.221 108.800 -0.167 0.000 2.446 30 G HA2 -0.066 3.920 3.960 0.044 0.000 0.217 30 G HA3 -0.066 3.920 3.960 0.044 0.000 0.217 30 G C 1.781 176.630 174.900 -0.085 0.000 1.168 30 G CA 1.703 46.717 45.100 -0.143 0.000 0.771 30 G HN 0.874 nan 8.290 nan 0.000 0.551 31 A N -0.059 122.719 122.820 -0.069 0.000 1.908 31 A HA 0.051 4.397 4.320 0.044 0.000 0.218 31 A C 2.632 180.205 177.584 -0.019 0.000 1.181 31 A CA 1.999 54.019 52.037 -0.029 0.000 0.627 31 A CB -0.632 18.364 19.000 -0.008 0.000 0.818 31 A HN 0.289 nan 8.150 nan 0.000 0.445 32 V N -0.576 119.292 119.914 -0.078 0.000 2.307 32 V HA -0.194 3.952 4.120 0.044 0.000 0.245 32 V C 2.790 178.868 176.094 -0.027 0.000 1.045 32 V CA 2.288 64.529 62.300 -0.098 0.000 1.024 32 V CB -0.840 30.798 31.823 -0.308 0.000 0.651 32 V HN 0.546 nan 8.190 nan 0.000 0.449 33 S N -0.754 114.921 115.700 -0.041 0.000 2.368 33 S HA -0.241 4.255 4.470 0.044 0.000 0.225 33 S C 2.056 176.657 174.600 0.000 0.000 1.030 33 S CA 1.787 59.982 58.200 -0.008 0.000 0.999 33 S CB -0.309 62.900 63.200 0.016 0.000 0.844 33 S HN 0.546 nan 8.310 nan 0.000 0.459 34 K N 1.124 121.521 120.400 -0.005 0.000 2.063 34 K HA -0.080 4.266 4.320 0.044 0.000 0.208 34 K C 1.998 178.610 176.600 0.019 0.000 1.048 34 K CA 1.279 57.567 56.287 0.002 0.000 0.928 34 K CB -0.284 32.214 32.500 -0.002 0.000 0.713 34 K HN 0.327 nan 8.250 nan 0.000 0.442 35 A N -0.389 122.464 122.820 0.054 0.000 2.119 35 A HA 0.099 4.445 4.320 0.044 0.000 0.217 35 A C 1.447 179.108 177.584 0.128 0.000 1.153 35 A CA 1.366 53.474 52.037 0.119 0.000 0.692 35 A CB -0.189 18.916 19.000 0.176 0.000 0.799 35 A HN 0.594 nan 8.150 nan 0.000 0.458 36 G N -2.958 105.863 108.800 0.035 0.000 2.205 36 G HA2 0.070 4.056 3.960 0.044 0.000 0.180 36 G HA3 0.070 4.056 3.960 0.044 0.000 0.180 36 G C 0.680 175.568 174.900 -0.019 0.000 1.004 36 G CA 0.122 45.131 45.100 -0.152 0.000 0.670 36 G HN 1.215 nan 8.290 nan 0.000 0.496 37 G N -0.612 108.299 108.800 0.185 0.000 2.531 37 G HA2 0.644 4.630 3.960 0.044 0.000 0.281 37 G HA3 0.644 4.630 3.960 0.044 0.000 0.281 37 G C -0.413 174.528 174.900 0.069 0.000 1.382 37 G CA -0.492 44.724 45.100 0.192 0.000 1.045 37 G HN 0.917 nan 8.290 nan 0.000 0.533 38 L N 1.216 122.474 121.223 0.058 0.000 2.283 38 L HA 0.605 4.971 4.340 0.044 0.000 0.281 38 L C 0.811 177.602 176.870 -0.131 0.000 1.033 38 L CA -0.289 54.492 54.840 -0.098 0.000 0.848 38 L CB 0.523 42.365 42.059 -0.362 0.000 1.226 38 L HN 0.551 nan 8.230 nan 0.000 0.429 39 G N 5.770 114.509 108.800 -0.102 0.000 2.441 39 G HA2 0.460 4.446 3.960 0.044 0.000 0.243 39 G HA3 0.460 4.446 3.960 0.044 0.000 0.243 39 G C -0.530 174.317 174.900 -0.088 0.000 1.281 39 G CA -0.302 44.722 45.100 -0.127 0.000 0.854 39 G HN 0.617 nan 8.290 nan 0.000 0.560 40 I N 1.924 122.432 120.570 -0.104 0.000 2.478 40 I HA 0.246 4.442 4.170 0.044 0.000 0.287 40 I C -0.220 175.862 176.117 -0.057 0.000 1.042 40 I CA -0.641 60.618 61.300 -0.068 0.000 1.067 40 I CB 2.158 40.102 38.000 -0.094 0.000 1.233 40 I HN 0.276 nan 8.210 nan 0.000 0.431 41 I N 4.788 125.339 120.570 -0.032 0.000 2.496 41 I HA 0.204 4.400 4.170 0.044 0.000 0.285 41 I C 1.089 177.170 176.117 -0.059 0.000 1.080 41 I CA 0.171 61.433 61.300 -0.063 0.000 1.404 41 I CB 0.841 38.799 38.000 -0.071 0.000 1.403 41 I HN 0.685 nan 8.210 nan 0.000 0.539 42 G N 4.369 113.124 108.800 -0.075 0.000 2.448 42 G HA2 0.319 4.305 3.960 0.044 0.000 0.309 42 G HA3 0.319 4.305 3.960 0.044 0.000 0.309 42 G C 0.959 175.789 174.900 -0.117 0.000 1.027 42 G CA -0.256 44.800 45.100 -0.073 0.000 1.104 42 G HN 0.938 nan 8.290 nan 0.000 0.428 43 G N 1.928 110.673 108.800 -0.091 0.000 2.408 43 G HA2 0.245 4.231 3.960 0.044 0.000 0.217 43 G HA3 0.245 4.231 3.960 0.044 0.000 0.217 43 G C 1.504 176.329 174.900 -0.125 0.000 1.150 43 G CA 0.856 45.893 45.100 -0.104 0.000 0.776 43 G HN 1.484 nan 8.290 nan 0.000 0.542 44 G N 0.911 109.657 108.800 -0.090 0.000 2.661 44 G HA2 -0.382 3.604 3.960 0.044 0.000 0.327 44 G HA3 -0.382 3.604 3.960 0.044 0.000 0.327 44 G C 0.704 175.590 174.900 -0.024 0.000 1.320 44 G CA 0.590 45.650 45.100 -0.067 0.000 0.997 44 G HN 0.456 nan 8.290 nan 0.000 0.543 45 N N 2.038 120.735 118.700 -0.005 0.000 2.279 45 N HA 0.466 5.233 4.740 0.044 0.000 0.226 45 N C 0.685 176.265 175.510 0.116 0.000 1.126 45 N CA 0.661 53.777 53.050 0.110 0.000 0.846 45 N CB 0.479 39.057 38.487 0.153 0.000 1.050 45 N HN 0.890 nan 8.380 nan 0.000 0.502 46 A N 2.131 124.899 122.820 -0.086 0.000 2.425 46 A HA 0.358 4.704 4.320 0.044 0.000 0.249 46 A C -1.930 175.470 177.584 -0.306 0.000 1.084 46 A CA -0.787 51.116 52.037 -0.224 0.000 0.781 46 A CB 0.143 18.958 19.000 -0.309 0.000 1.019 46 A HN 0.035 nan 8.150 nan 0.000 0.490 47 P HA 0.142 nan 4.420 nan 0.000 0.276 47 P C 0.520 177.589 177.300 -0.386 0.000 1.261 47 P CA -0.491 62.076 63.100 -0.889 0.000 0.800 47 P CB 0.772 31.794 31.700 -1.129 0.000 1.066 48 K N 0.808 121.047 120.400 -0.268 0.000 2.059 48 K HA -0.219 4.127 4.320 0.044 0.000 0.212 48 K C 1.897 178.418 176.600 -0.132 0.000 1.050 48 K CA 2.027 58.231 56.287 -0.139 0.000 0.927 48 K CB -0.199 32.253 32.500 -0.081 0.000 0.714 48 K HN 0.509 nan 8.250 nan 0.000 0.447 49 E N 0.441 120.554 120.200 -0.145 0.000 2.153 49 E HA -0.148 4.228 4.350 0.044 0.000 0.194 49 E C 1.945 178.475 176.600 -0.118 0.000 0.988 49 E CA 1.325 57.658 56.400 -0.111 0.000 0.811 49 E CB -0.431 29.209 29.700 -0.099 0.000 0.746 49 E HN 0.206 nan 8.360 nan 0.000 0.466 50 V N 1.637 121.457 119.914 -0.156 0.000 2.323 50 V HA -0.193 3.953 4.120 0.044 0.000 0.244 50 V C 2.752 178.755 176.094 -0.152 0.000 1.041 50 V CA 1.480 63.685 62.300 -0.159 0.000 1.025 50 V CB -0.310 31.388 31.823 -0.208 0.000 0.656 50 V HN 0.114 nan 8.190 nan 0.000 0.451 51 V N 0.100 119.922 119.914 -0.154 0.000 2.343 51 V HA -0.289 3.857 4.120 0.044 0.000 0.247 51 V C 2.397 178.435 176.094 -0.093 0.000 1.051 51 V CA 2.284 64.510 62.300 -0.125 0.000 1.036 51 V CB -0.767 30.993 31.823 -0.105 0.000 0.654 51 V HN 0.545 nan 8.190 nan 0.000 0.451 52 K N 0.445 120.797 120.400 -0.081 0.000 2.063 52 K HA -0.203 4.144 4.320 0.044 0.000 0.208 52 K C 2.246 178.804 176.600 -0.070 0.000 1.048 52 K CA 1.536 57.787 56.287 -0.060 0.000 0.928 52 K CB -0.369 32.101 32.500 -0.051 0.000 0.713 52 K HN 0.429 nan 8.250 nan 0.000 0.442 53 A N 1.806 124.578 122.820 -0.081 0.000 1.892 53 A HA -0.234 4.112 4.320 0.044 0.000 0.218 53 A C 1.832 179.357 177.584 -0.099 0.000 1.188 53 A CA 1.977 53.966 52.037 -0.081 0.000 0.631 53 A CB -0.708 18.245 19.000 -0.079 0.000 0.822 53 A HN 0.409 nan 8.150 nan 0.000 0.447 54 N N -0.119 118.511 118.700 -0.116 0.000 2.188 54 N HA -0.073 4.694 4.740 0.044 0.000 0.184 54 N C 1.689 177.085 175.510 -0.190 0.000 1.018 54 N CA 1.492 54.455 53.050 -0.145 0.000 0.858 54 N CB -0.390 38.008 38.487 -0.147 0.000 0.989 54 N HN 0.593 nan 8.380 nan 0.000 0.426 55 I N 1.209 121.687 120.570 -0.155 0.000 2.252 55 I HA -0.218 3.978 4.170 0.044 0.000 0.245 55 I C 1.550 177.568 176.117 -0.164 0.000 1.102 55 I CA 0.983 62.178 61.300 -0.174 0.000 1.385 55 I CB -0.196 37.799 38.000 -0.008 0.000 1.064 55 I HN -0.050 nan 8.210 nan 0.000 0.414 56 D N 0.969 121.307 120.400 -0.103 0.000 2.104 56 D HA -0.232 4.434 4.640 0.044 0.000 0.194 56 D C 2.053 178.287 176.300 -0.110 0.000 0.994 56 D CA 1.320 55.270 54.000 -0.082 0.000 0.830 56 D CB -0.228 40.535 40.800 -0.062 0.000 0.959 56 D HN 0.081 nan 8.370 nan 0.000 0.452 57 K N 0.898 121.219 120.400 -0.131 0.000 2.026 57 K HA -0.044 4.302 4.320 0.044 0.000 0.208 57 K C 2.105 178.601 176.600 -0.175 0.000 1.048 57 K CA 0.704 56.912 56.287 -0.132 0.000 0.929 57 K CB -0.701 31.725 32.500 -0.123 0.000 0.713 57 K HN 0.197 nan 8.250 nan 0.000 0.439 58 I N 0.319 120.722 120.570 -0.279 0.000 2.252 58 I HA -0.281 3.915 4.170 0.044 0.000 0.245 58 I C 1.686 177.632 176.117 -0.286 0.000 1.102 58 I CA 1.422 62.497 61.300 -0.374 0.000 1.385 58 I CB -0.027 37.545 38.000 -0.714 0.000 1.064 58 I HN 0.176 nan 8.210 nan 0.000 0.414 59 K N 0.346 120.602 120.400 -0.240 0.000 2.147 59 K HA -0.168 4.178 4.320 0.044 0.000 0.205 59 K C 2.109 178.674 176.600 -0.060 0.000 1.049 59 K CA 1.698 57.934 56.287 -0.084 0.000 0.936 59 K CB -0.203 32.285 32.500 -0.019 0.000 0.722 59 K HN 0.480 nan 8.250 nan 0.000 0.446 60 S N 0.540 116.194 115.700 -0.077 0.000 2.481 60 S HA -0.028 4.469 4.470 0.044 0.000 0.231 60 S C 1.823 176.391 174.600 -0.053 0.000 0.996 60 S CA 0.614 58.781 58.200 -0.055 0.000 0.942 60 S CB -0.147 63.020 63.200 -0.056 0.000 0.768 60 S HN 0.199 nan 8.310 nan 0.000 0.520 61 L N 0.006 121.186 121.223 -0.072 0.000 2.357 61 L HA 0.322 4.688 4.340 0.044 0.000 0.211 61 L C 1.130 177.973 176.870 -0.045 0.000 1.075 61 L CA 0.620 55.423 54.840 -0.062 0.000 0.830 61 L CB 0.355 42.365 42.059 -0.083 0.000 0.996 61 L HN 0.381 nan 8.230 nan 0.000 0.467 62 T N -2.135 112.392 114.554 -0.045 0.000 2.885 62 T HA 0.179 4.555 4.350 0.044 0.000 0.322 62 T C -0.988 173.718 174.700 0.010 0.000 1.387 62 T CA -0.622 61.468 62.100 -0.018 0.000 1.041 62 T CB 1.576 70.434 68.868 -0.017 0.000 1.287 62 T HN -0.036 nan 8.240 nan 0.000 0.491 63 D N 1.666 122.078 120.400 0.020 0.000 2.369 63 D HA 0.179 4.846 4.640 0.044 0.000 0.211 63 D C 0.344 176.672 176.300 0.047 0.000 1.077 63 D CA 0.040 54.063 54.000 0.038 0.000 0.842 63 D CB 0.667 41.477 40.800 0.017 0.000 0.947 63 D HN 0.408 nan 8.370 nan 0.000 0.509 64 K N 1.588 122.015 120.400 0.045 0.000 2.138 64 K HA 0.284 4.630 4.320 0.044 0.000 0.251 64 K C -2.420 174.220 176.600 0.067 0.000 1.015 64 K CA -1.429 54.876 56.287 0.029 0.000 0.917 64 K CB 0.216 32.720 32.500 0.006 0.000 1.021 64 K HN -0.171 nan 8.250 nan 0.000 0.485 65 P HA 0.019 nan 4.420 nan 0.000 0.269 65 P C -1.053 176.256 177.300 0.016 0.000 1.209 65 P CA 0.088 63.149 63.100 -0.065 0.000 0.776 65 P CB 0.286 31.920 31.700 -0.110 0.000 0.876 66 F N -1.025 118.847 119.950 -0.130 0.000 2.662 66 F HA 0.831 5.384 4.527 0.044 0.000 0.312 66 F C -0.328 175.361 175.800 -0.185 0.000 1.113 66 F CA -1.142 56.763 58.000 -0.159 0.000 0.951 66 F CB 0.883 39.805 39.000 -0.130 0.000 1.344 66 F HN 0.376 nan 8.300 nan 0.000 0.462 67 G N 0.406 109.198 108.800 -0.014 0.000 2.489 67 G HA2 0.644 4.630 3.960 0.044 0.000 0.327 67 G HA3 0.644 4.630 3.960 0.044 0.000 0.327 67 G C -2.053 172.871 174.900 0.040 0.000 1.189 67 G CA -1.212 43.808 45.100 -0.134 0.000 0.962 67 G HN 0.712 nan 8.290 nan 0.000 0.486 68 V N 1.329 121.210 119.914 -0.055 0.000 2.531 68 V HA 0.343 4.489 4.120 0.044 0.000 0.301 68 V C -0.322 175.726 176.094 -0.077 0.000 1.034 68 V CA -1.192 61.093 62.300 -0.025 0.000 0.865 68 V CB 1.737 33.558 31.823 -0.003 0.000 0.995 68 V HN 0.794 nan 8.190 nan 0.000 0.424 69 N N 5.312 123.979 118.700 -0.054 0.000 2.414 69 N HA 0.458 5.224 4.740 0.044 0.000 0.256 69 N C -0.782 174.705 175.510 -0.038 0.000 1.029 69 N CA -0.199 52.825 53.050 -0.044 0.000 0.948 69 N CB 0.892 39.368 38.487 -0.019 0.000 1.102 69 N HN 0.602 nan 8.380 nan 0.000 0.496 73 L N 0.025 121.263 121.223 0.024 0.000 2.628 73 L HA 0.241 4.607 4.340 0.044 0.000 0.229 73 L C 1.205 178.064 176.870 -0.018 0.000 1.137 73 L CA 0.169 55.012 54.840 0.006 0.000 0.909 73 L CB 0.601 42.657 42.059 -0.005 0.000 1.137 73 L HN 0.135 nan 8.230 nan 0.000 0.470 74 S N 1.523 117.217 115.700 -0.009 0.000 2.560 74 S HA 0.092 4.588 4.470 0.044 0.000 0.284 74 S C -0.968 173.575 174.600 -0.095 0.000 1.327 74 S CA -1.052 57.139 58.200 -0.016 0.000 1.055 74 S CB 0.758 63.988 63.200 0.050 0.000 0.868 74 S HN 0.066 nan 8.310 nan 0.000 0.506 75 P HA -0.019 nan 4.420 nan 0.000 0.225 75 P C 0.306 177.295 177.300 -0.518 0.000 1.148 75 P CA 1.098 63.925 63.100 -0.455 0.000 0.779 75 P CB -0.099 31.177 31.700 -0.706 0.000 0.780 76 F N -1.511 118.431 119.950 -0.013 0.000 2.641 76 F HA 0.143 4.695 4.527 0.042 0.000 0.302 76 F C 2.218 177.995 175.800 -0.039 0.000 1.098 76 F CA -0.346 57.640 58.000 -0.023 0.000 1.318 76 F CB -1.067 37.915 39.000 -0.030 0.000 1.035 76 F HN -0.262 nan 8.300 nan 0.000 0.551 77 V N 0.597 120.548 119.914 0.062 0.000 2.317 77 V HA -0.287 3.859 4.120 0.044 0.000 0.251 77 V C 2.337 178.393 176.094 -0.064 0.000 1.065 77 V CA 2.310 64.603 62.300 -0.012 0.000 1.049 77 V CB -0.006 31.804 31.823 -0.022 0.000 0.651 77 V HN 0.266 nan 8.190 nan 0.000 0.450 78 E N -0.272 119.925 120.200 -0.004 0.000 2.110 78 E HA -0.201 4.175 4.350 0.044 0.000 0.193 78 E C 1.999 178.596 176.600 -0.006 0.000 0.988 78 E CA 1.617 58.016 56.400 -0.003 0.000 0.804 78 E CB -0.471 29.258 29.700 0.048 0.000 0.745 78 E HN 0.708 nan 8.360 nan 0.000 0.458 79 D N 0.407 120.831 120.400 0.040 0.000 2.144 79 D HA -0.099 4.567 4.640 0.044 0.000 0.200 79 D C 1.930 178.234 176.300 0.007 0.000 0.978 79 D CA 0.493 54.515 54.000 0.037 0.000 0.833 79 D CB 0.005 40.851 40.800 0.077 0.000 0.961 79 D HN 0.140 nan 8.370 nan 0.000 0.470 80 I N 0.738 121.309 120.570 0.002 0.000 2.353 80 I HA -0.143 4.053 4.170 0.044 0.000 0.248 80 I C 2.547 178.654 176.117 -0.017 0.000 1.119 80 I CA 0.503 61.794 61.300 -0.014 0.000 1.417 80 I CB -1.200 36.792 38.000 -0.014 0.000 1.078 80 I HN -0.103 nan 8.210 nan 0.000 0.421 81 V N 1.427 121.297 119.914 -0.073 0.000 2.287 81 V HA -0.296 3.850 4.120 0.044 0.000 0.248 81 V C 2.289 178.376 176.094 -0.011 0.000 1.053 81 V CA 2.043 64.296 62.300 -0.078 0.000 1.027 81 V CB -0.719 30.875 31.823 -0.382 0.000 0.646 81 V HN 0.304 nan 8.190 nan 0.000 0.447 82 D N -0.128 120.255 120.400 -0.027 0.000 2.106 82 D HA -0.199 4.467 4.640 0.044 0.000 0.191 82 D C 1.967 178.276 176.300 0.014 0.000 0.997 82 D CA 1.538 55.536 54.000 -0.003 0.000 0.834 82 D CB -0.465 40.334 40.800 -0.002 0.000 0.956 82 D HN 0.360 nan 8.370 nan 0.000 0.448 83 L N 0.889 122.118 121.223 0.010 0.000 2.017 83 L HA -0.159 4.207 4.340 0.044 0.000 0.208 83 L C 2.418 179.303 176.870 0.026 0.000 1.073 83 L CA 1.452 56.298 54.840 0.011 0.000 0.745 83 L CB -0.599 41.458 42.059 -0.003 0.000 0.894 83 L HN 0.089 nan 8.230 nan 0.000 0.432 84 V N -2.597 117.340 119.914 0.039 0.000 2.515 84 V HA -0.208 3.938 4.120 0.044 0.000 0.250 84 V C 2.377 178.493 176.094 0.036 0.000 1.058 84 V CA 1.892 64.212 62.300 0.033 0.000 1.064 84 V CB -0.929 30.904 31.823 0.017 0.000 0.675 84 V HN 0.444 nan 8.190 nan 0.000 0.461 85 I N 0.690 121.304 120.570 0.074 0.000 2.202 85 I HA -0.172 4.024 4.170 0.044 0.000 0.242 85 I C 2.850 178.986 176.117 0.032 0.000 1.091 85 I CA 2.034 63.373 61.300 0.066 0.000 1.368 85 I CB -0.467 37.579 38.000 0.076 0.000 1.058 85 I HN 0.315 nan 8.210 nan 0.000 0.410 86 E N 0.542 120.757 120.200 0.025 0.000 2.118 86 E HA -0.221 4.155 4.350 0.044 0.000 0.195 86 E C 1.720 178.330 176.600 0.015 0.000 0.992 86 E CA 1.034 57.444 56.400 0.016 0.000 0.804 86 E CB -0.016 29.691 29.700 0.012 0.000 0.741 86 E HN 0.413 nan 8.360 nan 0.000 0.458 87 E N -0.604 119.608 120.200 0.020 0.000 2.479 87 E HA 0.038 4.414 4.350 0.044 0.000 0.193 87 E C 0.881 177.489 176.600 0.015 0.000 1.049 87 E CA 0.543 56.962 56.400 0.030 0.000 0.870 87 E CB 0.838 30.574 29.700 0.060 0.000 0.944 87 E HN 0.350 nan 8.360 nan 0.000 0.492 88 G N 1.760 110.553 108.800 -0.012 0.000 2.225 88 G HA2 -0.281 3.705 3.960 0.044 0.000 0.264 88 G HA3 -0.281 3.705 3.960 0.044 0.000 0.264 88 G C 0.418 175.240 174.900 -0.130 0.000 1.060 88 G CA 0.342 45.413 45.100 -0.047 0.000 0.833 88 G HN 0.161 nan 8.290 nan 0.000 0.498 89 V N 0.562 120.379 119.914 -0.162 0.000 2.599 89 V HA 0.092 4.238 4.120 0.044 0.000 0.300 89 V C 1.803 177.682 176.094 -0.358 0.000 1.034 89 V CA 0.491 62.571 62.300 -0.368 0.000 1.115 89 V CB 1.209 32.872 31.823 -0.266 0.000 0.934 89 V HN 0.325 nan 8.190 nan 0.000 0.485 90 K N 3.411 123.518 120.400 -0.488 0.000 2.103 90 K HA 0.089 4.435 4.320 0.044 0.000 0.204 90 K C 0.156 176.588 176.600 -0.280 0.000 1.052 90 K CA 0.838 56.930 56.287 -0.325 0.000 0.945 90 K CB 0.099 32.411 32.500 -0.313 0.000 0.722 90 K HN 0.519 nan 8.250 nan 0.000 0.443 91 V N 1.025 120.736 119.914 -0.340 0.000 2.709 91 V HA 0.334 4.481 4.120 0.044 0.000 0.308 91 V C -0.602 175.303 176.094 -0.315 0.000 1.062 91 V CA -1.035 61.089 62.300 -0.293 0.000 0.901 91 V CB 2.482 34.125 31.823 -0.300 0.000 1.003 91 V HN -0.286 nan 8.190 nan 0.000 0.425 92 V N 3.216 122.922 119.914 -0.347 0.000 2.540 92 V HA 0.664 4.810 4.120 0.044 0.000 0.302 92 V C 0.268 176.210 176.094 -0.252 0.000 1.035 92 V CA -0.320 61.757 62.300 -0.371 0.000 0.873 92 V CB 2.328 33.735 31.823 -0.694 0.000 0.992 92 V HN 1.075 nan 8.190 nan 0.000 0.428 93 T N 0.801 115.259 114.554 -0.160 0.000 2.925 93 T HA 0.792 5.168 4.350 0.044 0.000 0.285 93 T C -0.220 174.451 174.700 -0.049 0.000 1.021 93 T CA -0.489 61.569 62.100 -0.069 0.000 1.042 93 T CB 1.806 70.669 68.868 -0.008 0.000 1.037 93 T HN 0.836 nan 8.240 nan 0.000 0.481 94 T N -0.436 114.116 114.554 -0.003 0.000 2.886 94 T HA 0.731 5.108 4.350 0.044 0.000 0.292 94 T C 0.699 175.423 174.700 0.039 0.000 1.012 94 T CA -0.488 61.626 62.100 0.024 0.000 0.982 94 T CB 1.391 70.297 68.868 0.063 0.000 1.018 94 T HN 0.970 nan 8.240 nan 0.000 0.451 95 G N 1.226 110.047 108.800 0.036 0.000 2.514 95 G HA2 0.565 4.551 3.960 0.044 0.000 0.245 95 G HA3 0.565 4.551 3.960 0.044 0.000 0.245 95 G C 0.277 175.200 174.900 0.039 0.000 1.488 95 G CA -0.560 44.562 45.100 0.037 0.000 1.063 95 G HN 1.268 nan 8.290 nan 0.000 0.557 96 A N -1.176 121.660 122.820 0.026 0.000 2.409 96 A HA 0.680 5.026 4.320 0.044 0.000 0.267 96 A C 0.741 178.345 177.584 0.034 0.000 1.127 96 A CA 0.847 52.902 52.037 0.030 0.000 0.795 96 A CB -0.145 18.870 19.000 0.026 0.000 1.061 96 A HN 2.143 nan 8.150 nan 0.000 0.502 97 G N 1.334 110.162 108.800 0.047 0.000 2.455 97 G HA2 0.214 4.200 3.960 0.044 0.000 0.223 97 G HA3 0.214 4.200 3.960 0.044 0.000 0.223 97 G C -1.385 173.551 174.900 0.061 0.000 1.226 97 G CA -0.708 44.427 45.100 0.058 0.000 0.948 97 G HN 0.612 nan 8.290 nan 0.000 0.478 98 N N 1.554 120.300 118.700 0.077 0.000 2.746 98 N HA 0.381 5.147 4.740 0.044 0.000 0.250 98 N C -2.081 173.478 175.510 0.081 0.000 1.146 98 N CA -1.030 52.050 53.050 0.050 0.000 0.828 98 N CB 2.505 40.992 38.487 -0.000 0.000 1.158 98 N HN 0.035 nan 8.380 nan 0.000 0.519 99 P HA -0.121 nan 4.420 nan 0.000 0.223 99 P C 1.488 178.843 177.300 0.092 0.000 1.144 99 P CA 0.978 64.194 63.100 0.193 0.000 0.783 99 P CB 0.328 32.125 31.700 0.161 0.000 0.771 100 S N 0.259 115.960 115.700 0.002 0.000 2.419 100 S HA -0.199 4.297 4.470 0.044 0.000 0.235 100 S C 1.713 176.221 174.600 -0.154 0.000 1.019 100 S CA 1.109 59.279 58.200 -0.049 0.000 0.982 100 S CB -0.969 62.205 63.200 -0.043 0.000 0.789 100 S HN 0.217 nan 8.310 nan 0.000 0.490 101 K N 0.171 120.388 120.400 -0.305 0.000 2.211 101 K HA 0.010 4.356 4.320 0.044 0.000 0.204 101 K C 0.081 176.246 176.600 -0.725 0.000 1.047 101 K CA 0.973 56.901 56.287 -0.598 0.000 0.935 101 K CB -0.221 31.714 32.500 -0.941 0.000 0.728 101 K HN 0.570 nan 8.250 nan 0.000 0.452 105 R N 0.446 120.911 120.500 -0.059 0.000 2.073 105 R HA -0.048 4.318 4.340 0.044 0.000 0.234 105 R C 2.102 178.402 176.300 -0.000 0.000 1.134 105 R CA 1.581 57.637 56.100 -0.074 0.000 0.952 105 R CB -0.172 30.026 30.300 -0.171 0.000 0.850 105 R HN -0.065 nan 8.270 nan 0.000 0.433 106 F N 0.156 120.095 119.950 -0.017 0.000 2.095 106 F HA -0.191 4.346 4.527 0.016 0.000 0.298 106 F C 2.187 178.003 175.800 0.025 0.000 1.104 106 F CA 1.646 59.620 58.000 -0.043 0.000 1.232 106 F CB -0.960 37.961 39.000 -0.132 0.000 0.987 106 F HN 0.232 nan 8.300 nan 0.000 0.475 107 H N -1.074 118.122 119.070 0.210 0.000 2.428 107 H HA -0.078 4.507 4.556 0.049 0.000 0.296 107 H C 1.997 177.367 175.328 0.069 0.000 1.062 107 H CA 0.773 56.886 56.048 0.110 0.000 1.350 107 H CB 0.150 29.962 29.762 0.083 0.000 1.403 107 H HN 0.102 nan 8.280 nan 0.000 0.533 108 E N 0.652 120.960 120.200 0.181 0.000 2.204 108 E HA -0.082 4.294 4.350 0.044 0.000 0.195 108 E C 2.011 178.661 176.600 0.084 0.000 0.990 108 E CA 0.719 57.178 56.400 0.100 0.000 0.821 108 E CB -0.002 29.735 29.700 0.063 0.000 0.750 108 E HN 0.474 nan 8.360 nan 0.000 0.477 109 A N -0.197 122.687 122.820 0.107 0.000 2.218 109 A HA 0.327 4.673 4.320 0.044 0.000 0.209 109 A C 1.620 179.248 177.584 0.073 0.000 1.168 109 A CA 0.904 52.992 52.037 0.085 0.000 0.804 109 A CB 0.012 19.072 19.000 0.101 0.000 0.834 109 A HN 0.241 nan 8.150 nan 0.000 0.482 110 G N -0.671 108.186 108.800 0.096 0.000 2.136 110 G HA2 -0.207 3.779 3.960 0.044 0.000 0.242 110 G HA3 -0.207 3.779 3.960 0.044 0.000 0.242 110 G C 0.057 174.987 174.900 0.051 0.000 0.989 110 G CA 0.244 45.381 45.100 0.061 0.000 0.682 110 G HN 0.450 nan 8.290 nan 0.000 0.522 111 I N 0.637 121.261 120.570 0.090 0.000 2.472 111 I HA 0.394 4.590 4.170 0.044 0.000 0.290 111 I C 0.965 177.109 176.117 0.044 0.000 1.016 111 I CA -0.779 60.521 61.300 0.000 0.000 1.348 111 I CB 1.102 39.059 38.000 -0.072 0.000 1.417 111 I HN -0.019 nan 8.210 nan 0.000 0.521 112 I N 6.045 126.588 120.570 -0.045 0.000 2.371 112 I HA 0.191 4.387 4.170 0.044 0.000 0.290 112 I C -0.438 175.628 176.117 -0.084 0.000 1.028 112 I CA -0.352 60.944 61.300 -0.006 0.000 1.345 112 I CB 1.163 39.141 38.000 -0.038 0.000 1.407 112 I HN 0.189 nan 8.210 nan 0.000 0.501 113 V N 8.048 127.956 119.914 -0.010 0.000 2.409 113 V HA 0.433 4.579 4.120 0.044 0.000 0.291 113 V C -0.050 176.034 176.094 -0.016 0.000 1.020 113 V CA -0.402 61.833 62.300 -0.108 0.000 0.848 113 V CB 1.521 33.264 31.823 -0.133 0.000 0.990 113 V HN 0.476 nan 8.190 nan 0.000 0.430 114 I N 6.732 127.283 120.570 -0.033 0.000 2.595 114 I HA 0.343 4.539 4.170 0.044 0.000 0.275 114 I C -2.651 173.486 176.117 0.034 0.000 1.092 114 I CA -1.757 59.563 61.300 0.033 0.000 1.145 114 I CB 1.887 39.944 38.000 0.095 0.000 1.276 114 I HN 0.412 nan 8.210 nan 0.000 0.497 115 P HA 0.099 nan 4.420 nan 0.000 0.271 115 P C -0.206 177.122 177.300 0.047 0.000 1.218 115 P CA -0.167 62.959 63.100 0.044 0.000 0.780 115 P CB 0.885 32.615 31.700 0.050 0.000 0.901 116 V N 3.948 123.891 119.914 0.048 0.000 2.530 116 V HA 0.271 4.417 4.120 0.044 0.000 0.282 116 V C 0.585 176.702 176.094 0.039 0.000 1.048 116 V CA -0.124 62.204 62.300 0.047 0.000 0.997 116 V CB 0.952 32.807 31.823 0.055 0.000 0.987 116 V HN 0.400 nan 8.190 nan 0.000 0.477 117 V N 3.772 123.704 119.914 0.030 0.000 2.735 117 V HA 0.701 4.848 4.120 0.044 0.000 0.310 117 V C -2.224 173.883 176.094 0.021 0.000 1.061 117 V CA -1.711 60.604 62.300 0.025 0.000 0.913 117 V CB 2.236 34.071 31.823 0.019 0.000 1.005 117 V HN 0.670 nan 8.190 nan 0.000 0.428 118 P HA 0.272 nan 4.420 nan 0.000 0.274 118 P C 0.079 177.385 177.300 0.011 0.000 1.352 118 P CA 0.402 63.513 63.100 0.018 0.000 0.947 118 P CB 0.564 32.277 31.700 0.023 0.000 1.437 119 S N -2.336 113.370 115.700 0.008 0.000 2.587 119 S HA 0.297 4.793 4.470 0.044 0.000 0.269 119 S C 0.585 175.187 174.600 0.003 0.000 1.154 119 S CA -0.596 57.606 58.200 0.005 0.000 0.824 119 S CB 1.118 64.322 63.200 0.005 0.000 1.118 119 S HN -0.265 nan 8.310 nan 0.000 0.462 120 V N 1.728 121.643 119.914 0.000 0.000 2.307 120 V HA -0.050 4.096 4.120 0.044 0.000 0.245 120 V C 3.074 179.169 176.094 0.002 0.000 1.045 120 V CA 2.551 64.850 62.300 -0.001 0.000 1.024 120 V CB -1.539 30.282 31.823 -0.003 0.000 0.651 120 V HN 1.041 nan 8.190 nan 0.000 0.449 121 A N -0.225 122.597 122.820 0.003 0.000 1.908 121 A HA -0.169 4.177 4.320 0.044 0.000 0.218 121 A C 2.156 179.743 177.584 0.007 0.000 1.181 121 A CA 1.666 53.705 52.037 0.004 0.000 0.627 121 A CB -0.510 18.492 19.000 0.003 0.000 0.818 121 A HN 0.389 nan 8.150 nan 0.000 0.445 122 L N -0.769 120.459 121.223 0.008 0.000 2.093 122 L HA -0.088 4.278 4.340 0.044 0.000 0.208 122 L C 2.997 179.876 176.870 0.014 0.000 1.085 122 L CA 1.909 56.757 54.840 0.012 0.000 0.755 122 L CB -1.692 40.376 42.059 0.015 0.000 0.904 122 L HN 0.451 nan 8.230 nan 0.000 0.435 123 A N -0.426 122.400 122.820 0.010 0.000 1.902 123 A HA -0.230 4.116 4.320 0.044 0.000 0.217 123 A C 2.389 179.980 177.584 0.011 0.000 1.181 123 A CA 1.599 53.642 52.037 0.010 0.000 0.623 123 A CB -0.343 18.658 19.000 0.003 0.000 0.818 123 A HN 0.333 nan 8.150 nan 0.000 0.443 124 K N -0.555 119.850 120.400 0.008 0.000 2.057 124 K HA -0.103 4.243 4.320 0.044 0.000 0.207 124 K C 1.580 178.188 176.600 0.013 0.000 1.049 124 K CA 0.778 57.070 56.287 0.009 0.000 0.931 124 K CB -0.152 32.351 32.500 0.005 0.000 0.714 124 K HN 0.513 nan 8.250 nan 0.000 0.440 128 K N 1.757 122.173 120.400 0.028 0.000 2.097 128 K HA -0.076 4.270 4.320 0.044 0.000 0.206 128 K C 2.112 178.731 176.600 0.033 0.000 1.049 128 K CA 1.917 58.219 56.287 0.025 0.000 0.933 128 K CB -0.262 32.248 32.500 0.017 0.000 0.717 128 K HN 0.412 nan 8.250 nan 0.000 0.442 129 I N -3.668 116.926 120.570 0.039 0.000 3.564 129 I HA 0.288 4.484 4.170 0.044 0.000 0.294 129 I C 0.816 176.980 176.117 0.080 0.000 1.289 129 I CA 0.598 61.925 61.300 0.045 0.000 1.325 129 I CB 0.444 38.463 38.000 0.031 0.000 1.039 129 I HN 0.289 nan 8.210 nan 0.000 0.474 130 G N 1.180 110.039 108.800 0.097 0.000 2.154 130 G HA2 -0.100 3.886 3.960 0.044 0.000 0.186 130 G HA3 -0.100 3.886 3.960 0.044 0.000 0.186 130 G C 0.403 175.443 174.900 0.234 0.000 1.000 130 G CA -0.235 44.963 45.100 0.164 0.000 0.664 130 G HN 0.856 nan 8.290 nan 0.000 0.513 131 A N 0.307 123.214 122.820 0.145 0.000 2.531 131 A HA 0.450 4.796 4.320 0.044 0.000 0.236 131 A C 1.237 178.897 177.584 0.127 0.000 1.062 131 A CA 1.042 53.158 52.037 0.132 0.000 0.760 131 A CB 0.246 19.293 19.000 0.078 0.000 0.995 131 A HN 0.301 nan 8.150 nan 0.000 0.501 132 D N 0.631 121.113 120.400 0.137 0.000 2.277 132 D HA 0.283 4.949 4.640 0.044 0.000 0.208 132 D C 0.697 177.031 176.300 0.057 0.000 0.962 132 D CA 1.698 55.752 54.000 0.090 0.000 0.865 132 D CB 0.233 41.089 40.800 0.094 0.000 0.939 132 D HN 0.767 nan 8.370 nan 0.000 0.510 133 A N 0.014 122.869 122.820 0.058 0.000 2.566 133 A HA 0.504 4.850 4.320 0.044 0.000 0.290 133 A C -1.387 176.222 177.584 0.040 0.000 1.071 133 A CA -0.667 51.395 52.037 0.041 0.000 0.658 133 A CB 1.259 20.291 19.000 0.054 0.000 1.285 133 A HN -0.004 nan 8.150 nan 0.000 0.427 134 V N -1.620 118.306 119.914 0.020 0.000 2.962 134 V HA 0.842 4.988 4.120 0.044 0.000 0.313 134 V C -0.772 175.322 176.094 0.000 0.000 1.099 134 V CA -0.772 61.540 62.300 0.020 0.000 0.971 134 V CB 1.657 33.488 31.823 0.013 0.000 1.028 134 V HN 0.799 nan 8.190 nan 0.000 0.430 135 I N 3.222 123.802 120.570 0.017 0.000 2.312 135 I HA 0.663 4.860 4.170 0.044 0.000 0.290 135 I C 0.689 176.803 176.117 -0.005 0.000 1.008 135 I CA -0.424 60.874 61.300 -0.004 0.000 1.226 135 I CB 1.608 39.633 38.000 0.042 0.000 1.371 135 I HN 0.921 nan 8.210 nan 0.000 0.468 136 A N 6.535 129.337 122.820 -0.029 0.000 2.391 136 A HA 0.302 4.648 4.320 0.044 0.000 0.316 136 A C -0.006 177.571 177.584 -0.012 0.000 1.381 136 A CA -0.351 51.674 52.037 -0.019 0.000 0.998 136 A CB 0.060 19.041 19.000 -0.032 0.000 1.147 136 A HN 0.742 nan 8.150 nan 0.000 0.545 137 E N 3.103 123.308 120.200 0.008 0.000 2.109 137 E HA 0.456 4.832 4.350 0.044 0.000 0.278 137 E C 0.732 177.343 176.600 0.019 0.000 0.954 137 E CA -0.387 56.025 56.400 0.019 0.000 0.779 137 E CB 0.995 30.719 29.700 0.039 0.000 1.093 137 E HN 0.740 nan 8.360 nan 0.000 0.401 141 A N 2.013 124.850 122.820 0.029 0.000 2.448 141 A HA 0.553 4.899 4.320 0.044 0.000 0.239 141 A C 0.911 178.520 177.584 0.042 0.000 1.080 141 A CA 0.662 52.724 52.037 0.042 0.000 0.779 141 A CB 0.076 19.107 19.000 0.052 0.000 1.026 141 A HN 0.281 nan 8.150 nan 0.000 0.499 142 G N -0.820 108.013 108.800 0.055 0.000 2.569 142 G HA2 0.602 4.588 3.960 0.044 0.000 0.249 142 G HA3 0.602 4.588 3.960 0.044 0.000 0.249 142 G C 0.712 175.647 174.900 0.059 0.000 1.216 142 G CA 0.592 45.725 45.100 0.055 0.000 0.845 142 G HN 2.313 nan 8.290 nan 0.000 0.568 143 G N 0.257 109.075 108.800 0.029 0.000 2.545 143 G HA2 -0.160 3.826 3.960 0.044 0.000 0.216 143 G HA3 -0.160 3.826 3.960 0.044 0.000 0.216 143 G C -0.274 174.602 174.900 -0.039 0.000 1.314 143 G CA -0.180 44.928 45.100 0.013 0.000 0.906 143 G HN 1.079 nan 8.290 nan 0.000 0.563 144 H N 0.543 119.650 119.070 0.062 0.000 2.975 144 H HA 0.469 5.053 4.556 0.047 0.000 0.303 144 H C 1.113 176.473 175.328 0.053 0.000 1.023 144 H CA 1.093 57.179 56.048 0.064 0.000 1.473 144 H CB 0.098 29.908 29.762 0.080 0.000 1.498 144 H HN 0.697 nan 8.280 nan 0.000 0.549 145 I N 0.363 121.006 120.570 0.122 0.000 2.693 145 I HA 0.711 4.907 4.170 0.044 0.000 0.303 145 I C 0.745 176.903 176.117 0.068 0.000 1.025 145 I CA -1.141 60.206 61.300 0.078 0.000 1.086 145 I CB 2.101 40.124 38.000 0.039 0.000 1.268 145 I HN 0.548 nan 8.210 nan 0.000 0.440 146 G N 2.864 111.693 108.800 0.049 0.000 2.582 146 G HA2 0.370 4.356 3.960 0.044 0.000 0.232 146 G HA3 0.370 4.356 3.960 0.044 0.000 0.232 146 G C 0.235 175.146 174.900 0.019 0.000 1.458 146 G CA -0.548 44.571 45.100 0.032 0.000 1.062 146 G HN 0.768 nan 8.290 nan 0.000 0.566 147 K N -1.347 119.059 120.400 0.010 0.000 2.399 147 K HA 0.284 4.630 4.320 0.044 0.000 0.196 147 K C 0.617 177.219 176.600 0.003 0.000 1.117 147 K CA -0.124 56.165 56.287 0.004 0.000 0.965 147 K CB 0.256 32.756 32.500 -0.001 0.000 0.983 147 K HN 0.166 nan 8.250 nan 0.000 0.531 148 L N 2.500 123.726 121.223 0.004 0.000 2.371 148 L HA 0.122 4.488 4.340 0.044 0.000 0.272 148 L C 0.857 177.729 176.870 0.003 0.000 1.124 148 L CA -0.485 54.356 54.840 0.002 0.000 0.816 148 L CB 0.843 42.903 42.059 0.001 0.000 1.129 148 L HN 0.169 nan 8.230 nan 0.000 0.448 149 T N -1.113 113.441 114.554 0.001 0.000 2.849 149 T HA 0.242 4.618 4.350 0.044 0.000 0.284 149 T C 0.535 175.234 174.700 -0.001 0.000 1.004 149 T CA -0.761 61.340 62.100 0.001 0.000 1.021 149 T CB 1.044 69.912 68.868 0.000 0.000 1.013 149 T HN 0.555 nan 8.240 nan 0.000 0.527 153 L N 2.677 123.894 121.223 -0.011 0.000 2.027 153 L HA 0.317 4.683 4.340 0.044 0.000 0.206 153 L C 2.490 179.348 176.870 -0.020 0.000 1.074 153 L CA 1.752 56.585 54.840 -0.012 0.000 0.745 153 L CB -0.694 41.360 42.059 -0.007 0.000 0.898 153 L HN 0.315 nan 8.230 nan 0.000 0.433 154 V N -0.083 119.815 119.914 -0.027 0.000 2.295 154 V HA -0.284 3.862 4.120 0.044 0.000 0.246 154 V C 2.787 178.856 176.094 -0.042 0.000 1.049 154 V CA 1.995 64.270 62.300 -0.042 0.000 1.024 154 V CB -0.755 31.035 31.823 -0.055 0.000 0.648 154 V HN 0.487 nan 8.190 nan 0.000 0.447 155 R N 0.280 120.760 120.500 -0.033 0.000 2.083 155 R HA -0.199 4.167 4.340 0.044 0.000 0.237 155 R C 2.322 178.607 176.300 -0.026 0.000 1.137 155 R CA 2.020 58.102 56.100 -0.030 0.000 0.951 155 R CB -0.487 29.799 30.300 -0.023 0.000 0.851 155 R HN 0.618 nan 8.270 nan 0.000 0.434 156 Q N -0.898 118.890 119.800 -0.020 0.000 2.083 156 Q HA -0.071 4.295 4.340 0.044 0.000 0.198 156 Q C 2.129 178.118 176.000 -0.017 0.000 0.969 156 Q CA 1.560 57.353 55.803 -0.016 0.000 0.838 156 Q CB 0.050 28.782 28.738 -0.011 0.000 0.900 156 Q HN 0.180 nan 8.270 nan 0.000 0.436 157 V N 1.155 121.057 119.914 -0.020 0.000 2.287 157 V HA -0.311 3.836 4.120 0.044 0.000 0.248 157 V C 2.297 178.375 176.094 -0.027 0.000 1.053 157 V CA 1.962 64.250 62.300 -0.021 0.000 1.027 157 V CB -1.009 30.801 31.823 -0.022 0.000 0.646 157 V HN 0.415 nan 8.190 nan 0.000 0.447 158 A N -0.496 122.302 122.820 -0.037 0.000 1.940 158 A HA -0.238 4.108 4.320 0.044 0.000 0.219 158 A C 2.378 179.943 177.584 -0.031 0.000 1.176 158 A CA 2.519 54.530 52.037 -0.043 0.000 0.631 158 A CB -0.952 18.013 19.000 -0.057 0.000 0.814 158 A HN 0.518 nan 8.150 nan 0.000 0.446 159 T N -0.032 114.506 114.554 -0.025 0.000 2.821 159 T HA 0.039 4.415 4.350 0.044 0.000 0.267 159 T C 2.101 176.793 174.700 -0.015 0.000 1.046 159 T CA 1.481 63.569 62.100 -0.019 0.000 1.139 159 T CB -0.273 68.585 68.868 -0.016 0.000 0.871 159 T HN 0.584 nan 8.240 nan 0.000 0.454 160 A N 1.015 123.826 122.820 -0.014 0.000 2.021 160 A HA 0.351 4.697 4.320 0.044 0.000 0.216 160 A C 1.144 178.723 177.584 -0.008 0.000 1.163 160 A CA 0.187 52.218 52.037 -0.009 0.000 0.676 160 A CB -0.374 18.621 19.000 -0.007 0.000 0.818 160 A HN 0.682 nan 8.150 nan 0.000 0.453 161 I N -3.538 117.026 120.570 -0.010 0.000 2.693 161 I HA 0.540 4.736 4.170 0.044 0.000 0.303 161 I C 0.785 176.896 176.117 -0.010 0.000 1.025 161 I CA -0.179 61.116 61.300 -0.007 0.000 1.086 161 I CB 2.203 40.200 38.000 -0.005 0.000 1.268 161 I HN 0.009 nan 8.210 nan 0.000 0.440 162 S N 4.373 120.069 115.700 -0.006 0.000 2.486 162 S HA 0.186 4.682 4.470 0.044 0.000 0.220 162 S C 0.905 175.501 174.600 -0.007 0.000 1.011 162 S CA -0.229 57.967 58.200 -0.007 0.000 0.921 162 S CB -0.604 62.593 63.200 -0.003 0.000 0.785 162 S HN 0.700 nan 8.310 nan 0.000 0.517 163 I N 0.774 121.342 120.570 -0.004 0.000 2.836 163 I HA 0.390 4.586 4.170 0.044 0.000 0.285 163 I C -2.625 173.484 176.117 -0.013 0.000 1.174 163 I CA -2.270 59.029 61.300 -0.001 0.000 1.405 163 I CB -0.039 37.968 38.000 0.011 0.000 1.385 163 I HN -0.117 nan 8.210 nan 0.000 0.594 164 P HA 0.138 nan 4.420 nan 0.000 0.271 164 P C -0.692 176.575 177.300 -0.055 0.000 1.218 164 P CA -0.152 62.924 63.100 -0.040 0.000 0.780 164 P CB 1.221 32.902 31.700 -0.032 0.000 0.901 165 V N 4.009 123.867 119.914 -0.095 0.000 2.513 165 V HA 0.346 4.493 4.120 0.044 0.000 0.299 165 V C 0.471 176.453 176.094 -0.186 0.000 1.035 165 V CA -0.597 61.637 62.300 -0.111 0.000 0.889 165 V CB 1.399 33.162 31.823 -0.100 0.000 0.988 165 V HN 0.332 nan 8.190 nan 0.000 0.440 166 I N 3.577 124.031 120.570 -0.193 0.000 2.354 166 I HA 0.628 4.824 4.170 0.044 0.000 0.292 166 I C 0.578 176.570 176.117 -0.208 0.000 0.989 166 I CA -0.127 60.997 61.300 -0.293 0.000 1.188 166 I CB 1.685 39.421 38.000 -0.439 0.000 1.342 166 I HN 0.697 nan 8.210 nan 0.000 0.457 167 A N 5.259 127.950 122.820 -0.214 0.000 2.366 167 A HA 0.845 5.191 4.320 0.044 0.000 0.272 167 A C -0.057 177.475 177.584 -0.088 0.000 1.135 167 A CA -0.201 51.758 52.037 -0.129 0.000 0.804 167 A CB 0.315 19.242 19.000 -0.122 0.000 1.064 167 A HN 0.833 nan 8.150 nan 0.000 0.499 168 A N 1.514 124.309 122.820 -0.041 0.000 2.414 168 A HA 0.896 5.242 4.320 0.044 0.000 0.306 168 A C 0.155 177.746 177.584 0.013 0.000 1.054 168 A CA -0.084 51.953 52.037 -0.001 0.000 0.724 168 A CB 1.231 20.244 19.000 0.021 0.000 1.267 168 A HN 2.773 nan 8.150 nan 0.000 0.418 169 G N -0.008 108.809 108.800 0.028 0.000 3.373 169 G HA2 0.513 4.499 3.960 0.044 0.000 0.685 169 G HA3 0.513 4.499 3.960 0.044 0.000 0.685 169 G C 1.005 175.918 174.900 0.021 0.000 1.166 169 G CA 0.696 45.813 45.100 0.028 0.000 1.063 169 G HN 2.820 nan 8.290 nan 0.000 0.481 170 G N 0.155 108.969 108.800 0.024 0.000 2.157 170 G HA2 -0.141 3.845 3.960 0.044 0.000 0.239 170 G HA3 -0.141 3.845 3.960 0.044 0.000 0.239 170 G C 0.398 175.307 174.900 0.014 0.000 0.982 170 G CA 0.372 45.482 45.100 0.016 0.000 0.650 170 G HN 1.578 nan 8.290 nan 0.000 0.527 171 I N 0.798 121.380 120.570 0.020 0.000 2.312 171 I HA 0.587 4.783 4.170 0.044 0.000 0.290 171 I C 0.929 177.047 176.117 0.003 0.000 1.008 171 I CA 0.220 61.531 61.300 0.017 0.000 1.226 171 I CB 1.647 39.664 38.000 0.030 0.000 1.371 171 I HN 0.210 nan 8.210 nan 0.000 0.468 172 A N 4.549 127.361 122.820 -0.014 0.000 2.701 172 A HA 0.298 4.644 4.320 0.044 0.000 0.241 172 A C -0.290 177.262 177.584 -0.053 0.000 1.231 172 A CA -0.167 51.843 52.037 -0.045 0.000 1.003 172 A CB 0.045 19.022 19.000 -0.037 0.000 1.281 172 A HN 0.714 nan 8.150 nan 0.000 0.600 173 D N -3.701 116.681 120.400 -0.031 0.000 2.677 173 D HA 0.406 5.072 4.640 0.044 0.000 0.298 173 D C 1.112 177.402 176.300 -0.017 0.000 1.250 173 D CA 0.214 54.196 54.000 -0.030 0.000 0.888 173 D CB 0.325 41.111 40.800 -0.023 0.000 1.397 173 D HN -0.007 nan 8.370 nan 0.000 0.461 174 G N -0.305 108.483 108.800 -0.021 0.000 2.440 174 G HA2 -0.284 3.702 3.960 0.044 0.000 0.218 174 G HA3 -0.284 3.702 3.960 0.044 0.000 0.218 174 G C 1.059 175.945 174.900 -0.022 0.000 1.154 174 G CA 1.217 46.300 45.100 -0.029 0.000 0.767 174 G HN 0.532 nan 8.290 nan 0.000 0.552 175 E N 0.254 120.446 120.200 -0.012 0.000 2.058 175 E HA -0.008 4.368 4.350 0.044 0.000 0.194 175 E C 2.718 179.322 176.600 0.008 0.000 0.997 175 E CA 1.165 57.562 56.400 -0.004 0.000 0.801 175 E CB -0.709 28.992 29.700 0.001 0.000 0.746 175 E HN 0.335 nan 8.360 nan 0.000 0.450 176 G N 0.493 109.298 108.800 0.010 0.000 2.418 176 G HA2 -0.232 3.754 3.960 0.044 0.000 0.217 176 G HA3 -0.232 3.754 3.960 0.044 0.000 0.217 176 G C 1.677 176.601 174.900 0.041 0.000 1.158 176 G CA 0.965 46.077 45.100 0.019 0.000 0.771 176 G HN 0.390 nan 8.290 nan 0.000 0.545 177 A N 1.365 124.214 122.820 0.048 0.000 1.865 177 A HA 0.190 4.536 4.320 0.044 0.000 0.217 177 A C 2.860 180.546 177.584 0.169 0.000 1.191 177 A CA 2.529 54.631 52.037 0.108 0.000 0.623 177 A CB -0.999 18.050 19.000 0.081 0.000 0.826 177 A HN 0.857 nan 8.150 nan 0.000 0.444 178 A N -0.131 122.727 122.820 0.063 0.000 1.883 178 A HA 0.075 4.421 4.320 0.044 0.000 0.217 178 A C 2.552 180.192 177.584 0.092 0.000 1.186 178 A CA 2.523 54.585 52.037 0.041 0.000 0.624 178 A CB -1.210 17.768 19.000 -0.036 0.000 0.822 178 A HN 1.209 nan 8.150 nan 0.000 0.444 179 A N -0.504 122.349 122.820 0.056 0.000 1.892 179 A HA 0.017 4.363 4.320 0.044 0.000 0.218 179 A C 2.495 180.108 177.584 0.048 0.000 1.188 179 A CA 2.267 54.327 52.037 0.038 0.000 0.631 179 A CB -1.600 17.413 19.000 0.021 0.000 0.822 179 A HN 0.878 nan 8.150 nan 0.000 0.447 180 G N -0.864 107.975 108.800 0.065 0.000 2.476 180 G HA2 -0.099 3.888 3.960 0.044 0.000 0.218 180 G HA3 -0.099 3.888 3.960 0.044 0.000 0.218 180 G C 0.750 175.636 174.900 -0.023 0.000 1.164 180 G CA 0.794 45.901 45.100 0.012 0.000 0.768 180 G HN 0.356 nan 8.290 nan 0.000 0.560 184 G N 1.003 109.762 108.800 -0.070 0.000 2.168 184 G HA2 -0.055 3.931 3.960 0.044 0.000 0.197 184 G HA3 -0.055 3.931 3.960 0.044 0.000 0.197 184 G C 0.271 175.079 174.900 -0.153 0.000 0.997 184 G CA 0.069 45.118 45.100 -0.084 0.000 0.658 184 G HN 0.506 nan 8.290 nan 0.000 0.513 185 A N -0.103 122.571 122.820 -0.244 0.000 2.351 185 A HA 0.729 5.075 4.320 0.044 0.000 0.257 185 A C 0.809 178.022 177.584 -0.618 0.000 1.087 185 A CA 0.641 52.451 52.037 -0.378 0.000 0.798 185 A CB 0.435 19.193 19.000 -0.403 0.000 1.033 185 A HN 0.384 nan 8.150 nan 0.000 0.488 186 E N -0.326 119.563 120.200 -0.517 0.000 2.538 186 E HA 0.441 4.817 4.350 0.044 0.000 0.207 186 E C -0.017 176.312 176.600 -0.450 0.000 1.002 186 E CA 0.487 56.612 56.400 -0.458 0.000 0.952 186 E CB 0.676 30.282 29.700 -0.157 0.000 1.031 186 E HN 0.788 nan 8.360 nan 0.000 0.476 187 A N 0.414 122.876 122.820 -0.598 0.000 2.586 187 A HA 0.587 4.933 4.320 0.044 0.000 0.290 187 A C -1.308 176.031 177.584 -0.408 0.000 1.086 187 A CA -0.763 51.045 52.037 -0.381 0.000 0.665 187 A CB 1.151 19.912 19.000 -0.399 0.000 1.279 187 A HN 0.103 nan 8.150 nan 0.000 0.423 188 V N -1.555 118.238 119.914 -0.202 0.000 2.864 188 V HA 0.864 5.010 4.120 0.044 0.000 0.314 188 V C -0.550 175.466 176.094 -0.131 0.000 1.073 188 V CA -0.594 61.624 62.300 -0.136 0.000 0.956 188 V CB 1.516 33.359 31.823 0.034 0.000 1.023 188 V HN 1.159 nan 8.190 nan 0.000 0.435 189 Q N 2.080 121.837 119.800 -0.071 0.000 2.331 189 Q HA 0.747 5.113 4.340 0.044 0.000 0.267 189 Q C -1.887 174.196 176.000 0.138 0.000 1.006 189 Q CA -0.626 55.219 55.803 0.069 0.000 0.818 189 Q CB 2.249 31.033 28.738 0.076 0.000 1.276 189 Q HN 0.821 nan 8.270 nan 0.000 0.450 190 V N 3.854 123.917 119.914 0.249 0.000 2.448 190 V HA 0.560 4.706 4.120 0.044 0.000 0.295 190 V C 0.424 176.721 176.094 0.339 0.000 1.025 190 V CA 0.012 62.469 62.300 0.262 0.000 0.859 190 V CB 1.408 33.386 31.823 0.257 0.000 0.988 190 V HN 1.030 nan 8.190 nan 0.000 0.431 191 G N 2.191 111.125 108.800 0.223 0.000 2.710 191 G HA2 0.011 3.997 3.960 0.044 0.000 0.215 191 G HA3 0.011 3.997 3.960 0.044 0.000 0.215 191 G C 1.296 176.312 174.900 0.194 0.000 1.345 191 G CA 1.063 46.292 45.100 0.215 0.000 0.812 191 G HN 0.550 nan 8.290 nan 0.000 0.606 192 T N 0.723 115.355 114.554 0.130 0.000 2.653 192 T HA -0.175 4.201 4.350 0.044 0.000 0.268 192 T C 2.320 177.070 174.700 0.083 0.000 1.035 192 T CA 1.751 63.917 62.100 0.110 0.000 1.154 192 T CB -0.165 68.747 68.868 0.074 0.000 0.862 192 T HN 0.233 nan 8.240 nan 0.000 0.441 193 R N -0.229 120.279 120.500 0.013 0.000 2.096 193 R HA -0.029 4.337 4.340 0.044 0.000 0.235 193 R C 2.073 178.311 176.300 -0.105 0.000 1.127 193 R CA 1.360 57.407 56.100 -0.089 0.000 0.968 193 R CB -0.411 29.761 30.300 -0.213 0.000 0.861 193 R HN 0.418 nan 8.270 nan 0.000 0.440 194 F N -0.214 119.769 119.950 0.054 0.000 2.451 194 F HA -0.126 4.427 4.527 0.043 0.000 0.299 194 F C 2.039 177.864 175.800 0.042 0.000 1.101 194 F CA 0.355 58.383 58.000 0.047 0.000 1.436 194 F CB 0.201 39.230 39.000 0.049 0.000 1.074 194 F HN -0.121 nan 8.300 nan 0.000 0.553 195 V N -0.323 119.712 119.914 0.201 0.000 2.515 195 V HA -0.224 3.922 4.120 0.044 0.000 0.250 195 V C 2.083 178.248 176.094 0.119 0.000 1.058 195 V CA 1.660 64.044 62.300 0.140 0.000 1.064 195 V CB -0.697 31.222 31.823 0.161 0.000 0.675 195 V HN 0.376 nan 8.190 nan 0.000 0.461 196 V N -1.587 118.392 119.914 0.108 0.000 3.633 196 V HA 0.541 4.687 4.120 0.044 0.000 0.283 196 V C 1.048 177.184 176.094 0.071 0.000 1.305 196 V CA -0.119 62.230 62.300 0.081 0.000 1.153 196 V CB -0.977 30.881 31.823 0.060 0.000 0.950 196 V HN 0.292 nan 8.190 nan 0.000 0.432 197 A N 1.003 123.886 122.820 0.106 0.000 2.483 197 A HA 0.283 4.629 4.320 0.044 0.000 0.238 197 A C 1.513 179.145 177.584 0.080 0.000 1.070 197 A CA 0.018 52.126 52.037 0.119 0.000 0.770 197 A CB 0.226 19.363 19.000 0.228 0.000 1.008 197 A HN 0.370 nan 8.150 nan 0.000 0.497 198 K N 1.129 121.567 120.400 0.064 0.000 2.152 198 K HA -0.167 4.179 4.320 0.044 0.000 0.206 198 K C 1.254 177.874 176.600 0.033 0.000 1.048 198 K CA 2.107 58.419 56.287 0.041 0.000 0.933 198 K CB -0.055 32.466 32.500 0.034 0.000 0.721 198 K HN 0.812 nan 8.250 nan 0.000 0.447 199 E N 0.569 120.795 120.200 0.044 0.000 2.435 199 E HA -0.010 4.366 4.350 0.044 0.000 0.195 199 E C 0.510 177.120 176.600 0.016 0.000 1.029 199 E CA -0.058 56.356 56.400 0.023 0.000 0.865 199 E CB 0.261 29.974 29.700 0.021 0.000 0.833 199 E HN 0.018 nan 8.360 nan 0.000 0.510 200 S N 0.882 116.604 115.700 0.036 0.000 2.549 200 S HA 0.041 4.537 4.470 0.044 0.000 0.283 200 S C 0.682 175.282 174.600 0.001 0.000 1.320 200 S CA -0.419 57.795 58.200 0.024 0.000 1.058 200 S CB 0.309 63.539 63.200 0.050 0.000 0.882 200 S HN 0.119 nan 8.310 nan 0.000 0.498 201 N N 2.798 121.490 118.700 -0.014 0.000 2.270 201 N HA 0.174 4.940 4.740 0.044 0.000 0.198 201 N C 0.187 175.677 175.510 -0.033 0.000 1.117 201 N CA 0.169 53.204 53.050 -0.024 0.000 0.845 201 N CB -0.004 38.471 38.487 -0.020 0.000 0.980 201 N HN 0.689 nan 8.380 nan 0.000 0.486 202 A N 0.700 123.491 122.820 -0.048 0.000 2.567 202 A HA -0.070 4.277 4.320 0.044 0.000 0.240 202 A C 0.237 177.833 177.584 0.020 0.000 1.053 202 A CA 0.037 52.020 52.037 -0.090 0.000 0.755 202 A CB -0.478 18.420 19.000 -0.170 0.000 0.978 202 A HN 0.472 nan 8.150 nan 0.000 0.507 203 H N 3.308 122.365 119.070 -0.022 0.000 3.038 203 H HA 0.102 4.684 4.556 0.043 0.000 0.338 203 H C -1.570 173.806 175.328 0.080 0.000 1.041 203 H CA -0.097 55.971 56.048 0.033 0.000 1.394 203 H CB 0.664 30.456 29.762 0.051 0.000 1.357 203 H HN 0.400 nan 8.280 nan 0.000 0.600 204 P HA -0.233 nan 4.420 nan 0.000 0.217 204 P C 0.783 178.224 177.300 0.235 0.000 1.151 204 P CA 1.556 64.700 63.100 0.074 0.000 0.849 204 P CB 0.250 31.926 31.700 -0.040 0.000 0.787 205 N N -1.969 117.017 118.700 0.477 0.000 2.188 205 N HA -0.175 4.591 4.740 0.044 0.000 0.184 205 N C 1.663 177.280 175.510 0.179 0.000 1.018 205 N CA 1.042 54.241 53.050 0.249 0.000 0.858 205 N CB -1.119 37.439 38.487 0.118 0.000 0.989 205 N HN 0.305 nan 8.380 nan 0.000 0.426 206 Y N 1.690 122.059 120.300 0.115 0.000 2.184 206 Y HA -0.090 4.485 4.550 0.043 0.000 0.290 206 Y C 2.045 177.981 175.900 0.060 0.000 1.129 206 Y CA 1.420 59.561 58.100 0.067 0.000 1.144 206 Y CB 0.164 38.669 38.460 0.075 0.000 0.995 206 Y HN -0.047 nan 8.280 nan 0.000 0.513 207 K N 0.074 120.662 120.400 0.313 0.000 2.057 207 K HA -0.254 4.092 4.320 0.044 0.000 0.207 207 K C 2.058 178.726 176.600 0.113 0.000 1.049 207 K CA 1.764 58.170 56.287 0.197 0.000 0.931 207 K CB -0.259 32.323 32.500 0.137 0.000 0.714 207 K HN 0.421 nan 8.250 nan 0.000 0.440 208 E N 1.473 121.730 120.200 0.096 0.000 2.085 208 E HA -0.216 4.161 4.350 0.044 0.000 0.194 208 E C 1.815 178.429 176.600 0.022 0.000 0.994 208 E CA 1.243 57.675 56.400 0.054 0.000 0.801 208 E CB 0.217 29.951 29.700 0.056 0.000 0.743 208 E HN 0.121 nan 8.360 nan 0.000 0.453 209 K N 0.240 120.639 120.400 -0.002 0.000 2.063 209 K HA -0.171 4.175 4.320 0.044 0.000 0.208 209 K C 2.247 178.821 176.600 -0.044 0.000 1.048 209 K CA 1.351 57.605 56.287 -0.055 0.000 0.928 209 K CB -0.269 32.143 32.500 -0.146 0.000 0.713 209 K HN 0.315 nan 8.250 nan 0.000 0.442 210 I N 1.106 121.665 120.570 -0.019 0.000 2.202 210 I HA -0.285 3.911 4.170 0.044 0.000 0.242 210 I C 2.317 178.441 176.117 0.012 0.000 1.091 210 I CA 1.036 62.340 61.300 0.007 0.000 1.368 210 I CB -0.294 37.741 38.000 0.059 0.000 1.058 210 I HN 0.065 nan 8.210 nan 0.000 0.410 211 L N 0.441 121.677 121.223 0.022 0.000 2.042 211 L HA -0.228 4.139 4.340 0.044 0.000 0.210 211 L C 2.232 179.106 176.870 0.007 0.000 1.076 211 L CA 1.584 56.434 54.840 0.016 0.000 0.749 211 L CB -0.552 41.521 42.059 0.023 0.000 0.893 211 L HN 0.191 nan 8.230 nan 0.000 0.432 212 K N 0.038 120.439 120.400 0.003 0.000 2.426 212 K HA 0.185 4.531 4.320 0.044 0.000 0.193 212 K C 0.781 177.377 176.600 -0.007 0.000 1.028 212 K CA -0.005 56.281 56.287 -0.002 0.000 1.047 212 K CB 0.144 32.643 32.500 -0.002 0.000 0.821 212 K HN 0.202 nan 8.250 nan 0.000 0.513 213 A N 2.011 124.824 122.820 -0.010 0.000 2.462 213 A HA 0.146 4.492 4.320 0.044 0.000 0.243 213 A C -0.026 177.553 177.584 -0.009 0.000 1.076 213 A CA -0.039 51.990 52.037 -0.014 0.000 0.773 213 A CB 0.250 19.239 19.000 -0.019 0.000 1.010 213 A HN 0.220 nan 8.150 nan 0.000 0.493 214 R N 0.595 121.089 120.500 -0.010 0.000 2.553 214 R HA 0.215 4.581 4.340 0.044 0.000 0.263 214 R C 0.856 177.152 176.300 -0.007 0.000 1.066 214 R CA -0.154 55.942 56.100 -0.007 0.000 1.135 214 R CB 0.530 30.826 30.300 -0.007 0.000 1.148 214 R HN 0.901 nan 8.270 nan 0.000 0.558 215 D N 1.626 122.023 120.400 -0.005 0.000 2.172 215 D HA -0.215 4.451 4.640 0.044 0.000 0.196 215 D C 1.341 177.638 176.300 -0.006 0.000 0.999 215 D CA 1.737 55.735 54.000 -0.004 0.000 0.856 215 D CB -0.294 40.504 40.800 -0.003 0.000 0.934 215 D HN 0.649 nan 8.370 nan 0.000 0.453 216 I N -3.058 117.508 120.570 -0.006 0.000 3.810 216 I HA 0.198 4.394 4.170 0.044 0.000 0.322 216 I C 0.297 176.408 176.117 -0.010 0.000 1.288 216 I CA -0.029 61.267 61.300 -0.007 0.000 1.143 216 I CB 0.054 38.050 38.000 -0.006 0.000 1.012 216 I HN -0.366 nan 8.210 nan 0.000 0.423 217 D N 1.832 122.224 120.400 -0.012 0.000 2.339 217 D HA 0.050 4.716 4.640 0.044 0.000 0.217 217 D C 1.115 177.402 176.300 -0.022 0.000 1.050 217 D CA 0.565 54.555 54.000 -0.017 0.000 0.856 217 D CB 0.358 41.146 40.800 -0.020 0.000 0.922 217 D HN 0.531 nan 8.370 nan 0.000 0.518 218 T N -2.742 111.800 114.554 -0.019 0.000 2.927 218 T HA 0.586 4.962 4.350 0.044 0.000 0.281 218 T C 0.138 174.826 174.700 -0.020 0.000 0.998 218 T CA -0.555 61.532 62.100 -0.022 0.000 1.019 218 T CB 2.621 71.478 68.868 -0.018 0.000 1.061 218 T HN -0.147 nan 8.240 nan 0.000 0.518 219 T N 0.405 114.945 114.554 -0.024 0.000 2.868 219 T HA 0.589 4.965 4.350 0.044 0.000 0.306 219 T C -1.306 173.376 174.700 -0.030 0.000 1.224 219 T CA -0.880 61.208 62.100 -0.021 0.000 1.012 219 T CB 0.982 69.842 68.868 -0.013 0.000 1.221 219 T HN 0.673 nan 8.240 nan 0.000 0.499 220 I N 3.182 123.736 120.570 -0.026 0.000 2.321 220 I HA 0.419 4.616 4.170 0.044 0.000 0.291 220 I C 0.313 176.413 176.117 -0.029 0.000 0.998 220 I CA -0.466 60.814 61.300 -0.034 0.000 1.227 220 I CB 1.745 39.728 38.000 -0.027 0.000 1.368 220 I HN 0.457 nan 8.210 nan 0.000 0.466 221 S N 4.182 119.846 115.700 -0.060 0.000 2.638 221 S HA 0.645 5.141 4.470 0.044 0.000 0.298 221 S C 0.759 175.353 174.600 -0.011 0.000 1.111 221 S CA -0.032 58.136 58.200 -0.054 0.000 1.027 221 S CB 1.776 64.818 63.200 -0.262 0.000 1.064 221 S HN 0.912 nan 8.310 nan 0.000 0.525 222 A N 0.645 123.561 122.820 0.161 0.000 2.847 222 A HA -0.274 4.072 4.320 0.044 0.000 0.263 222 A C 1.482 179.138 177.584 0.122 0.000 1.391 222 A CA 1.635 53.859 52.037 0.312 0.000 0.866 222 A CB -2.480 16.736 19.000 0.360 0.000 1.057 222 A HN 0.899 nan 8.150 nan 0.000 0.673 223 Q N -1.737 118.065 119.800 0.003 0.000 2.124 223 Q HA -0.231 4.135 4.340 0.044 0.000 0.202 223 Q C 1.708 177.648 176.000 -0.099 0.000 0.977 223 Q CA 1.708 57.489 55.803 -0.036 0.000 0.850 223 Q CB -0.439 28.271 28.738 -0.046 0.000 0.901 223 Q HN 0.966 nan 8.270 nan 0.000 0.429 224 H N 0.137 118.993 119.070 -0.357 0.000 2.521 224 H HA -0.017 4.566 4.556 0.045 0.000 0.286 224 H C 0.667 175.727 175.328 -0.446 0.000 1.034 224 H CA 0.944 56.716 56.048 -0.461 0.000 1.278 224 H CB -0.029 29.361 29.762 -0.620 0.000 1.386 224 H HN 0.291 nan 8.280 nan 0.000 0.567 225 F N -1.334 118.571 119.950 -0.075 0.000 2.727 225 F HA 0.251 4.803 4.527 0.041 0.000 0.302 225 F C 1.832 177.535 175.800 -0.161 0.000 1.097 225 F CA 0.192 58.136 58.000 -0.095 0.000 1.330 225 F CB 0.588 39.600 39.000 0.020 0.000 1.084 225 F HN 0.272 nan 8.300 nan 0.000 0.578 226 G N 0.521 109.260 108.800 -0.102 0.000 2.147 226 G HA2 -0.271 3.715 3.960 0.044 0.000 0.244 226 G HA3 -0.271 3.715 3.960 0.044 0.000 0.244 226 G C -0.091 174.536 174.900 -0.455 0.000 1.005 226 G CA -0.094 44.842 45.100 -0.273 0.000 0.713 226 G HN 0.538 nan 8.290 nan 0.000 0.515 227 H N -0.586 118.571 119.070 0.144 0.000 2.616 227 H HA 0.550 5.130 4.556 0.040 0.000 0.229 227 H C 0.860 176.279 175.328 0.152 0.000 1.418 227 H CA -0.099 56.065 56.048 0.193 0.000 1.248 227 H CB 0.318 30.214 29.762 0.223 0.000 1.822 227 H HN 0.684 nan 8.280 nan 0.000 0.522 228 A N 1.466 124.377 122.820 0.152 0.000 2.524 228 A HA 0.353 4.699 4.320 0.044 0.000 0.250 228 A C 0.324 177.903 177.584 -0.009 0.000 1.078 228 A CA 0.101 52.171 52.037 0.056 0.000 0.761 228 A CB 0.229 19.245 19.000 0.027 0.000 1.012 228 A HN 0.222 nan 8.150 nan 0.000 0.500 229 V N 4.202 124.054 119.914 -0.103 0.000 2.531 229 V HA 0.420 4.567 4.120 0.044 0.000 0.301 229 V C 0.299 176.316 176.094 -0.129 0.000 1.034 229 V CA -0.681 61.492 62.300 -0.212 0.000 0.865 229 V CB 1.685 33.292 31.823 -0.359 0.000 0.995 229 V HN 0.994 nan 8.190 nan 0.000 0.424 230 R N 3.256 123.703 120.500 -0.089 0.000 2.254 230 R HA 0.791 5.158 4.340 0.044 0.000 0.318 230 R C -0.463 175.807 176.300 -0.050 0.000 1.031 230 R CA 0.064 56.132 56.100 -0.053 0.000 0.905 230 R CB 1.229 31.516 30.300 -0.021 0.000 1.050 230 R HN 0.917 nan 8.270 nan 0.000 0.456 231 A N 4.674 127.463 122.820 -0.053 0.000 2.609 231 A HA 0.421 4.767 4.320 0.044 0.000 0.291 231 A C -0.887 176.663 177.584 -0.057 0.000 1.096 231 A CA -0.875 51.129 52.037 -0.055 0.000 0.684 231 A CB 0.969 19.924 19.000 -0.075 0.000 1.282 231 A HN 0.723 nan 8.150 nan 0.000 0.412 232 I N 1.502 122.025 120.570 -0.077 0.000 2.588 232 I HA 0.078 4.274 4.170 0.044 0.000 0.283 232 I C 0.483 176.560 176.117 -0.067 0.000 1.119 232 I CA 0.048 61.302 61.300 -0.076 0.000 1.419 232 I CB 0.800 38.736 38.000 -0.107 0.000 1.394 232 I HN 0.562 nan 8.210 nan 0.000 0.562 233 K N 6.015 126.388 120.400 -0.045 0.000 2.484 233 K HA 0.036 4.382 4.320 0.044 0.000 0.280 233 K C -0.277 176.303 176.600 -0.034 0.000 1.013 233 K CA 0.160 56.429 56.287 -0.030 0.000 1.029 233 K CB 0.167 32.657 32.500 -0.017 0.000 0.902 233 K HN 0.654 nan 8.250 nan 0.000 0.481 234 N N 0.607 119.294 118.700 -0.022 0.000 3.364 234 N HA -0.022 4.744 4.740 0.044 0.000 0.294 234 N C 0.242 175.754 175.510 0.003 0.000 1.562 234 N CA -0.698 52.339 53.050 -0.020 0.000 0.862 234 N CB 0.345 38.807 38.487 -0.042 0.000 1.691 234 N HN 0.263 nan 8.380 nan 0.000 0.572 235 Q N -0.482 119.320 119.800 0.003 0.000 2.135 235 Q HA 0.025 4.391 4.340 0.044 0.000 0.204 235 Q C 1.597 177.624 176.000 0.044 0.000 0.981 235 Q CA 1.615 57.429 55.803 0.019 0.000 0.856 235 Q CB -0.572 28.172 28.738 0.010 0.000 0.902 235 Q HN 0.595 nan 8.270 nan 0.000 0.425 236 L N -0.078 121.171 121.223 0.044 0.000 2.012 236 L HA -0.170 4.196 4.340 0.044 0.000 0.210 236 L C 2.256 179.211 176.870 0.142 0.000 1.073 236 L CA 2.671 57.565 54.840 0.089 0.000 0.748 236 L CB -1.330 40.765 42.059 0.060 0.000 0.891 236 L HN 0.533 nan 8.230 nan 0.000 0.431 237 T N -3.038 111.565 114.554 0.083 0.000 2.777 237 T HA -0.191 4.185 4.350 0.044 0.000 0.266 237 T C 2.047 176.837 174.700 0.149 0.000 1.040 237 T CA 1.192 63.351 62.100 0.099 0.000 1.141 237 T CB -0.495 68.388 68.868 0.025 0.000 0.868 237 T HN 0.374 nan 8.240 nan 0.000 0.444 238 R N 1.277 121.835 120.500 0.098 0.000 2.080 238 R HA -0.093 4.273 4.340 0.044 0.000 0.236 238 R C 2.360 178.726 176.300 0.111 0.000 1.137 238 R CA 1.945 58.097 56.100 0.087 0.000 0.943 238 R CB -0.559 29.771 30.300 0.050 0.000 0.846 238 R HN 0.419 nan 8.270 nan 0.000 0.431 239 D N -0.081 120.387 120.400 0.112 0.000 2.144 239 D HA -0.150 4.516 4.640 0.044 0.000 0.199 239 D C 1.571 177.953 176.300 0.137 0.000 0.984 239 D CA 0.977 55.033 54.000 0.093 0.000 0.834 239 D CB -0.216 40.624 40.800 0.067 0.000 0.955 239 D HN 0.077 nan 8.370 nan 0.000 0.465 240 F N 1.344 121.355 119.950 0.101 0.000 2.113 240 F HA -0.091 4.463 4.527 0.044 0.000 0.297 240 F C 2.343 178.290 175.800 0.244 0.000 1.103 240 F CA 1.289 59.412 58.000 0.204 0.000 1.248 240 F CB 0.124 39.246 39.000 0.204 0.000 0.999 240 F HN -0.105 nan 8.300 nan 0.000 0.475 241 E N -0.121 120.297 120.200 0.362 0.000 2.106 241 E HA -0.207 4.169 4.350 0.044 0.000 0.192 241 E C 2.217 178.909 176.600 0.154 0.000 0.984 241 E CA 0.882 57.423 56.400 0.235 0.000 0.806 241 E CB -0.181 29.608 29.700 0.147 0.000 0.750 241 E HN 0.311 nan 8.360 nan 0.000 0.458 242 L N 0.935 122.230 121.223 0.119 0.000 2.017 242 L HA -0.134 4.232 4.340 0.044 0.000 0.208 242 L C 2.361 179.275 176.870 0.074 0.000 1.073 242 L CA 2.096 56.980 54.840 0.073 0.000 0.745 242 L CB -0.765 41.321 42.059 0.045 0.000 0.894 242 L HN 0.162 nan 8.230 nan 0.000 0.432 243 A N -1.566 121.291 122.820 0.062 0.000 2.014 243 A HA -0.152 4.194 4.320 0.044 0.000 0.218 243 A C 2.160 179.924 177.584 0.301 0.000 1.163 243 A CA 1.317 53.366 52.037 0.021 0.000 0.652 243 A CB -0.393 18.421 19.000 -0.310 0.000 0.808 243 A HN 0.539 nan 8.150 nan 0.000 0.449 244 E N -0.158 120.265 120.200 0.372 0.000 2.046 244 E HA -0.129 4.247 4.350 0.044 0.000 0.190 244 E C 1.914 178.618 176.600 0.173 0.000 0.982 244 E CA 0.865 57.461 56.400 0.327 0.000 0.800 244 E CB -0.142 29.671 29.700 0.189 0.000 0.756 244 E HN 0.512 nan 8.360 nan 0.000 0.449 245 K N 0.997 121.465 120.400 0.114 0.000 2.074 245 K HA -0.204 4.142 4.320 0.044 0.000 0.209 245 K C 2.040 178.718 176.600 0.130 0.000 1.048 245 K CA 1.494 57.832 56.287 0.086 0.000 0.926 245 K CB -0.148 32.385 32.500 0.055 0.000 0.713 245 K HN 0.153 nan 8.250 nan 0.000 0.444 246 D N 0.593 121.068 120.400 0.125 0.000 2.104 246 D HA -0.173 4.493 4.640 0.044 0.000 0.194 246 D C 1.682 178.073 176.300 0.151 0.000 0.994 246 D CA 1.639 55.706 54.000 0.111 0.000 0.830 246 D CB 0.055 40.899 40.800 0.073 0.000 0.959 246 D HN 0.167 nan 8.370 nan 0.000 0.452 247 A N -0.153 122.811 122.820 0.241 0.000 1.972 247 A HA -0.118 4.228 4.320 0.044 0.000 0.219 247 A C 2.226 179.947 177.584 0.229 0.000 1.169 247 A CA 0.800 53.013 52.037 0.294 0.000 0.635 247 A CB -1.191 18.126 19.000 0.528 0.000 0.810 247 A HN 0.410 nan 8.150 nan 0.000 0.446 248 F N 0.075 120.026 119.950 0.002 0.000 2.502 248 F HA -0.025 4.527 4.527 0.043 0.000 0.298 248 F C 1.954 177.730 175.800 -0.040 0.000 1.111 248 F CA 1.264 59.203 58.000 -0.102 0.000 1.445 248 F CB 0.093 38.962 39.000 -0.218 0.000 1.081 248 F HN 0.108 nan 8.300 nan 0.000 0.558 249 K N -0.198 120.228 120.400 0.043 0.000 2.366 249 K HA -0.020 4.326 4.320 0.044 0.000 0.198 249 K C 0.512 177.086 176.600 -0.044 0.000 1.044 249 K CA 0.437 56.714 56.287 -0.017 0.000 0.973 249 K CB 0.139 32.659 32.500 0.033 0.000 0.767 249 K HN 0.377 nan 8.250 nan 0.000 0.475 255 L N 2.510 123.797 121.223 0.106 0.000 2.693 255 L HA 0.153 4.519 4.340 0.044 0.000 0.235 255 L C 1.912 178.838 176.870 0.094 0.000 1.127 255 L CA -0.046 54.885 54.840 0.151 0.000 0.914 255 L CB 0.347 42.402 42.059 -0.007 0.000 1.193 255 L HN 0.294 nan 8.230 nan 0.000 0.502 256 E N 1.787 121.997 120.200 0.017 0.000 2.150 256 E HA -0.217 4.159 4.350 0.044 0.000 0.193 256 E C 2.067 178.625 176.600 -0.070 0.000 0.985 256 E CA 1.177 57.568 56.400 -0.015 0.000 0.814 256 E CB -0.087 29.601 29.700 -0.020 0.000 0.752 256 E HN 0.473 nan 8.360 nan 0.000 0.466 257 I N -0.463 119.995 120.570 -0.186 0.000 2.335 257 I HA -0.270 3.926 4.170 0.044 0.000 0.251 257 I C 1.294 177.162 176.117 -0.415 0.000 1.129 257 I CA 1.148 62.240 61.300 -0.347 0.000 1.402 257 I CB -0.043 37.646 38.000 -0.518 0.000 1.069 257 I HN 0.127 nan 8.210 nan 0.000 0.424 258 F N 1.321 121.159 119.950 -0.187 0.000 2.149 258 F HA -0.137 4.417 4.527 0.045 0.000 0.294 258 F C 2.596 178.421 175.800 0.040 0.000 1.095 258 F CA 1.334 59.198 58.000 -0.225 0.000 1.276 258 F CB -0.511 38.270 39.000 -0.364 0.000 1.023 258 F HN 0.156 nan 8.300 nan 0.000 0.480 259 E N 1.483 121.790 120.200 0.179 0.000 2.274 259 E HA -0.129 4.247 4.350 0.044 0.000 0.194 259 E C 0.827 177.487 176.600 0.100 0.000 0.996 259 E CA 0.246 56.730 56.400 0.140 0.000 0.840 259 E CB -0.537 29.210 29.700 0.078 0.000 0.772 259 E HN 0.578 nan 8.360 nan 0.000 0.491 263 A N 1.040 123.925 122.820 0.108 0.000 2.515 263 A HA 0.503 4.849 4.320 0.044 0.000 0.263 263 A C 1.790 179.413 177.584 0.065 0.000 1.096 263 A CA 1.323 53.410 52.037 0.084 0.000 0.769 263 A CB -0.636 18.404 19.000 0.067 0.000 1.040 263 A HN 2.053 nan 8.150 nan 0.000 0.505 264 G N 1.377 110.222 108.800 0.076 0.000 2.258 264 G HA2 -0.068 3.918 3.960 0.044 0.000 0.274 264 G HA3 -0.068 3.918 3.960 0.044 0.000 0.274 264 G C 1.045 175.936 174.900 -0.015 0.000 1.021 264 G CA 0.999 46.123 45.100 0.040 0.000 0.798 264 G HN 1.945 nan 8.290 nan 0.000 0.507 265 A N -0.829 122.004 122.820 0.021 0.000 1.902 265 A HA 0.179 4.525 4.320 0.044 0.000 0.217 265 A C 2.381 179.953 177.584 -0.019 0.000 1.181 265 A CA 2.124 54.166 52.037 0.009 0.000 0.623 265 A CB -0.219 18.801 19.000 0.034 0.000 0.818 265 A HN 1.239 nan 8.150 nan 0.000 0.443 266 L N -0.211 121.006 121.223 -0.010 0.000 2.027 266 L HA -0.033 4.333 4.340 0.044 0.000 0.206 266 L C 2.721 179.440 176.870 -0.251 0.000 1.074 266 L CA 2.147 56.980 54.840 -0.010 0.000 0.745 266 L CB -0.954 41.178 42.059 0.122 0.000 0.898 266 L HN 0.353 nan 8.230 nan 0.000 0.433 267 A N -0.476 121.977 122.820 -0.612 0.000 1.892 267 A HA -0.290 4.056 4.320 0.044 0.000 0.218 267 A C 2.316 179.620 177.584 -0.467 0.000 1.188 267 A CA 2.215 53.596 52.037 -1.093 0.000 0.631 267 A CB -0.603 17.616 19.000 -1.302 0.000 0.822 267 A HN 0.523 nan 8.150 nan 0.000 0.447 268 K N -0.480 119.796 120.400 -0.207 0.000 2.074 268 K HA -0.171 4.175 4.320 0.044 0.000 0.209 268 K C 2.311 178.901 176.600 -0.018 0.000 1.048 268 K CA 1.427 57.689 56.287 -0.041 0.000 0.926 268 K CB -0.353 32.126 32.500 -0.036 0.000 0.713 268 K HN 0.490 nan 8.250 nan 0.000 0.444 269 A N 0.730 123.551 122.820 0.001 0.000 1.854 269 A HA -0.077 4.269 4.320 0.044 0.000 0.214 269 A C 2.399 180.110 177.584 0.211 0.000 1.192 269 A CA 1.197 53.315 52.037 0.136 0.000 0.611 269 A CB -0.568 18.577 19.000 0.242 0.000 0.832 269 A HN 0.060 nan 8.150 nan 0.000 0.442 270 V N -0.431 119.503 119.914 0.034 0.000 2.307 270 V HA -0.185 3.962 4.120 0.044 0.000 0.245 270 V C 2.539 178.572 176.094 -0.102 0.000 1.045 270 V CA 2.029 64.218 62.300 -0.185 0.000 1.024 270 V CB -0.634 31.040 31.823 -0.249 0.000 0.651 270 V HN 0.350 nan 8.190 nan 0.000 0.449 271 V N -0.668 119.121 119.914 -0.208 0.000 2.331 271 V HA -0.109 4.037 4.120 0.044 0.000 0.242 271 V C 2.091 178.017 176.094 -0.280 0.000 1.034 271 V CA 1.601 63.717 62.300 -0.307 0.000 1.027 271 V CB -0.700 30.776 31.823 -0.578 0.000 0.667 271 V HN 0.597 nan 8.190 nan 0.000 0.457 272 H N -0.164 118.882 119.070 -0.039 0.000 2.551 272 H HA 0.281 4.863 4.556 0.043 0.000 0.271 272 H C 1.904 177.025 175.328 -0.345 0.000 0.984 272 H CA 0.797 56.805 56.048 -0.066 0.000 1.164 272 H CB 0.389 30.099 29.762 -0.086 0.000 1.437 272 H HN 0.530 nan 8.280 nan 0.000 0.550 273 G N 2.211 110.803 108.800 -0.346 0.000 2.198 273 G HA2 -0.277 3.709 3.960 0.044 0.000 0.260 273 G HA3 -0.277 3.709 3.960 0.044 0.000 0.260 273 G C -0.082 174.643 174.900 -0.292 0.000 1.025 273 G CA 0.522 45.239 45.100 -0.638 0.000 0.769 273 G HN 0.425 nan 8.290 nan 0.000 0.507 274 D N 0.478 120.802 120.400 -0.127 0.000 2.435 274 D HA 0.350 5.017 4.640 0.044 0.000 0.230 274 D C 1.657 177.926 176.300 -0.052 0.000 1.215 274 D CA 0.243 54.197 54.000 -0.076 0.000 0.947 274 D CB 0.488 41.259 40.800 -0.048 0.000 1.048 274 D HN 0.624 nan 8.370 nan 0.000 0.512 275 V N 0.375 120.250 119.914 -0.065 0.000 3.647 275 V HA 0.177 4.323 4.120 0.044 0.000 0.279 275 V C 0.927 176.983 176.094 -0.063 0.000 1.314 275 V CA 0.181 62.434 62.300 -0.077 0.000 1.125 275 V CB 0.311 32.075 31.823 -0.097 0.000 0.907 275 V HN 0.110 nan 8.190 nan 0.000 0.434 276 D N 2.572 122.946 120.400 -0.044 0.000 2.202 276 D HA 0.132 4.799 4.640 0.044 0.000 0.214 276 D C 2.147 178.437 176.300 -0.017 0.000 0.967 276 D CA 1.899 55.882 54.000 -0.029 0.000 0.871 276 D CB -0.267 40.519 40.800 -0.023 0.000 1.020 276 D HN 0.527 nan 8.370 nan 0.000 0.474 277 G N -0.134 108.656 108.800 -0.016 0.000 2.887 277 G HA2 0.274 4.260 3.960 0.044 0.000 0.211 277 G HA3 0.274 4.260 3.960 0.044 0.000 0.211 277 G C 0.826 175.728 174.900 0.003 0.000 1.152 277 G CA 0.372 45.471 45.100 -0.001 0.000 0.769 277 G HN 0.333 nan 8.290 nan 0.000 0.541 278 G N -0.266 108.528 108.800 -0.010 0.000 2.535 278 G HA2 0.407 4.393 3.960 0.044 0.000 0.303 278 G HA3 0.407 4.393 3.960 0.044 0.000 0.303 278 G C -0.421 174.474 174.900 -0.009 0.000 1.237 278 G CA -0.155 44.943 45.100 -0.004 0.000 0.986 278 G HN 0.169 nan 8.290 nan 0.000 0.494 279 S N -0.776 114.928 115.700 0.007 0.000 2.420 279 S HA 0.515 5.011 4.470 0.044 0.000 0.313 279 S C 0.189 174.797 174.600 0.013 0.000 1.079 279 S CA -0.717 57.479 58.200 -0.006 0.000 1.104 279 S CB 0.264 63.464 63.200 -0.001 0.000 0.969 279 S HN 0.441 nan 8.310 nan 0.000 0.471 283 G N -0.814 108.012 108.800 0.044 0.000 2.528 283 G HA2 0.468 4.454 3.960 0.044 0.000 0.289 283 G HA3 0.468 4.454 3.960 0.044 0.000 0.289 283 G C 0.403 175.312 174.900 0.016 0.000 1.192 283 G CA -0.066 45.051 45.100 0.030 0.000 0.921 283 G HN 0.823 nan 8.290 nan 0.000 0.512 284 Q N -0.665 119.142 119.800 0.010 0.000 2.248 284 Q HA -0.155 4.211 4.340 0.044 0.000 0.208 284 Q C 2.112 178.115 176.000 0.005 0.000 0.984 284 Q CA 0.812 56.618 55.803 0.005 0.000 0.875 284 Q CB -0.130 28.610 28.738 0.003 0.000 0.910 284 Q HN 0.480 nan 8.270 nan 0.000 0.433 285 I N 0.610 121.186 120.570 0.009 0.000 3.334 285 I HA -0.097 4.099 4.170 0.044 0.000 0.282 285 I C 1.807 177.927 176.117 0.005 0.000 1.313 285 I CA 0.220 61.524 61.300 0.006 0.000 1.396 285 I CB -0.280 37.724 38.000 0.007 0.000 1.054 285 I HN 0.072 nan 8.210 nan 0.000 0.495 286 A N 0.380 123.206 122.820 0.009 0.000 1.958 286 A HA -0.208 4.139 4.320 0.044 0.000 0.221 286 A C 2.487 180.072 177.584 0.002 0.000 1.178 286 A CA 1.772 53.815 52.037 0.008 0.000 0.642 286 A CB -1.635 17.369 19.000 0.006 0.000 0.816 286 A HN 0.468 nan 8.150 nan 0.000 0.453 287 G N -0.640 108.159 108.800 -0.001 0.000 2.475 287 G HA2 -0.194 3.792 3.960 0.044 0.000 0.220 287 G HA3 -0.194 3.792 3.960 0.044 0.000 0.220 287 G C 1.412 176.311 174.900 -0.003 0.000 1.125 287 G CA 1.314 46.412 45.100 -0.003 0.000 0.755 287 G HN 0.522 nan 8.290 nan 0.000 0.565 288 L N 0.503 121.724 121.223 -0.004 0.000 2.341 288 L HA 0.298 4.664 4.340 0.044 0.000 0.214 288 L C 1.010 177.874 176.870 -0.010 0.000 1.115 288 L CA 0.268 55.103 54.840 -0.007 0.000 0.820 288 L CB 0.361 42.415 42.059 -0.008 0.000 0.944 288 L HN -0.039 nan 8.230 nan 0.000 0.452 289 V N 0.927 120.835 119.914 -0.009 0.000 2.405 289 V HA 0.168 4.314 4.120 0.044 0.000 0.264 289 V C 1.015 177.107 176.094 -0.004 0.000 1.048 289 V CA 0.714 63.007 62.300 -0.011 0.000 0.966 289 V CB 0.449 32.267 31.823 -0.007 0.000 1.015 289 V HN 0.535 nan 8.190 nan 0.000 0.477 290 S N 3.139 118.835 115.700 -0.006 0.000 2.787 290 S HA 0.383 4.879 4.470 0.044 0.000 0.255 290 S C 0.145 174.746 174.600 0.001 0.000 1.051 290 S CA -0.565 57.634 58.200 -0.001 0.000 1.124 290 S CB 0.292 63.490 63.200 -0.003 0.000 1.104 290 S HN 0.611 nan 8.310 nan 0.000 0.623 291 K N 1.293 121.692 120.400 -0.002 0.000 2.464 291 K HA 0.432 4.778 4.320 0.044 0.000 0.253 291 K C -1.347 175.256 176.600 0.004 0.000 0.933 291 K CA -0.480 55.807 56.287 0.001 0.000 0.801 291 K CB 2.233 34.731 32.500 -0.004 0.000 1.271 291 K HN 0.188 nan 8.250 nan 0.000 0.430 292 E N 2.267 122.474 120.200 0.012 0.000 2.259 292 E HA 0.142 4.518 4.350 0.044 0.000 0.281 292 E C -0.736 175.873 176.600 0.015 0.000 1.037 292 E CA -0.032 56.379 56.400 0.018 0.000 0.854 292 E CB 1.117 30.831 29.700 0.023 0.000 1.051 292 E HN 0.373 nan 8.360 nan 0.000 0.409 293 E N 0.711 120.922 120.200 0.018 0.000 2.446 293 E HA 0.209 4.585 4.350 0.044 0.000 0.276 293 E C -0.781 175.844 176.600 0.043 0.000 0.969 293 E CA -0.820 55.592 56.400 0.021 0.000 0.800 293 E CB 1.723 31.426 29.700 0.005 0.000 1.341 293 E HN 0.539 nan 8.360 nan 0.000 0.460 294 T N -1.703 112.881 114.554 0.051 0.000 2.860 294 T HA 0.293 4.669 4.350 0.044 0.000 0.299 294 T C 1.173 175.945 174.700 0.119 0.000 1.045 294 T CA 0.025 62.169 62.100 0.074 0.000 1.071 294 T CB 1.272 70.179 68.868 0.065 0.000 0.985 294 T HN 0.568 nan 8.240 nan 0.000 0.537 295 A N 0.658 123.578 122.820 0.167 0.000 1.917 295 A HA -0.136 4.211 4.320 0.044 0.000 0.219 295 A C 2.311 180.057 177.584 0.269 0.000 1.182 295 A CA 2.062 54.279 52.037 0.300 0.000 0.633 295 A CB -1.160 17.967 19.000 0.213 0.000 0.819 295 A HN 1.060 nan 8.150 nan 0.000 0.448 296 E N -0.182 120.120 120.200 0.170 0.000 2.077 296 E HA -0.229 4.147 4.350 0.044 0.000 0.193 296 E C 1.904 178.579 176.600 0.126 0.000 0.989 296 E CA 1.379 57.873 56.400 0.158 0.000 0.800 296 E CB -0.179 29.600 29.700 0.131 0.000 0.746 296 E HN 0.744 nan 8.360 nan 0.000 0.452 297 E N 0.255 120.512 120.200 0.095 0.000 2.085 297 E HA -0.202 4.174 4.350 0.044 0.000 0.194 297 E C 2.192 178.812 176.600 0.034 0.000 0.994 297 E CA 1.356 57.792 56.400 0.061 0.000 0.801 297 E CB -0.112 29.613 29.700 0.042 0.000 0.743 297 E HN 0.405 nan 8.360 nan 0.000 0.453 298 I N 0.823 121.406 120.570 0.022 0.000 2.202 298 I HA -0.284 3.912 4.170 0.044 0.000 0.242 298 I C 2.367 178.454 176.117 -0.050 0.000 1.091 298 I CA 0.940 62.186 61.300 -0.089 0.000 1.368 298 I CB -0.199 37.620 38.000 -0.303 0.000 1.058 298 I HN 0.104 nan 8.210 nan 0.000 0.410 299 L N 0.489 121.760 121.223 0.080 0.000 2.012 299 L HA -0.254 4.112 4.340 0.044 0.000 0.210 299 L C 2.600 179.358 176.870 -0.187 0.000 1.073 299 L CA 1.677 56.521 54.840 0.006 0.000 0.748 299 L CB -0.509 41.577 42.059 0.045 0.000 0.891 299 L HN 0.183 nan 8.230 nan 0.000 0.431 300 K N -0.547 119.809 120.400 -0.075 0.000 2.097 300 K HA -0.210 4.136 4.320 0.044 0.000 0.205 300 K C 1.739 178.430 176.600 0.152 0.000 1.050 300 K CA 1.577 57.918 56.287 0.090 0.000 0.938 300 K CB -0.190 32.453 32.500 0.238 0.000 0.718 300 K HN 0.224 nan 8.250 nan 0.000 0.442 301 D N 1.104 121.540 120.400 0.061 0.000 2.097 301 D HA -0.131 4.535 4.640 0.044 0.000 0.195 301 D C 1.816 178.121 176.300 0.009 0.000 0.989 301 D CA 1.060 55.083 54.000 0.038 0.000 0.827 301 D CB 0.010 40.807 40.800 -0.005 0.000 0.966 301 D HN 0.033 nan 8.370 nan 0.000 0.456 302 L N -0.719 120.490 121.223 -0.024 0.000 1.989 302 L HA -0.174 4.192 4.340 0.044 0.000 0.211 302 L C 2.377 179.231 176.870 -0.027 0.000 1.071 302 L CA 1.499 56.326 54.840 -0.023 0.000 0.749 302 L CB -0.676 41.377 42.059 -0.010 0.000 0.890 302 L HN 0.199 nan 8.230 nan 0.000 0.431 303 Y N -0.700 119.460 120.300 -0.234 0.000 2.130 303 Y HA -0.272 4.304 4.550 0.042 0.000 0.287 303 Y C 2.501 178.201 175.900 -0.334 0.000 1.124 303 Y CA 1.500 59.384 58.100 -0.359 0.000 1.118 303 Y CB -0.306 37.759 38.460 -0.658 0.000 0.994 303 Y HN -0.022 nan 8.280 nan 0.000 0.497 304 Y N 0.080 120.329 120.300 -0.085 0.000 2.352 304 Y HA -0.020 4.557 4.550 0.045 0.000 0.292 304 Y C 2.551 178.371 175.900 -0.134 0.000 1.136 304 Y CA 1.030 59.047 58.100 -0.139 0.000 1.227 304 Y CB -0.993 37.463 38.460 -0.007 0.000 0.991 304 Y HN 0.248 nan 8.280 nan 0.000 0.545 305 G N -0.266 108.548 108.800 0.022 0.000 2.404 305 G HA2 -0.217 3.769 3.960 0.044 0.000 0.215 305 G HA3 -0.217 3.769 3.960 0.044 0.000 0.215 305 G C 1.955 176.813 174.900 -0.070 0.000 1.174 305 G CA 0.944 46.036 45.100 -0.014 0.000 0.780 305 G HN 0.450 nan 8.290 nan 0.000 0.537 306 A N 1.382 124.124 122.820 -0.130 0.000 1.865 306 A HA 0.176 4.522 4.320 0.044 0.000 0.217 306 A C 2.860 180.310 177.584 -0.222 0.000 1.191 306 A CA 2.576 54.504 52.037 -0.181 0.000 0.623 306 A CB -1.018 17.831 19.000 -0.253 0.000 0.826 306 A HN 0.865 nan 8.150 nan 0.000 0.444 307 A N -0.212 122.425 122.820 -0.304 0.000 1.883 307 A HA -0.231 4.116 4.320 0.044 0.000 0.217 307 A C 2.109 179.616 177.584 -0.128 0.000 1.186 307 A CA 2.568 54.446 52.037 -0.265 0.000 0.624 307 A CB -0.506 18.304 19.000 -0.316 0.000 0.822 307 A HN 0.527 nan 8.150 nan 0.000 0.444 308 K N -0.103 120.254 120.400 -0.073 0.000 2.026 308 K HA -0.173 4.173 4.320 0.044 0.000 0.208 308 K C 2.058 178.639 176.600 -0.032 0.000 1.048 308 K CA 2.012 58.280 56.287 -0.031 0.000 0.929 308 K CB -0.198 32.299 32.500 -0.006 0.000 0.713 308 K HN 0.287 nan 8.250 nan 0.000 0.439 309 K N 0.661 121.036 120.400 -0.042 0.000 2.057 309 K HA -0.034 4.312 4.320 0.044 0.000 0.207 309 K C 1.838 178.420 176.600 -0.029 0.000 1.049 309 K CA 1.685 57.956 56.287 -0.027 0.000 0.931 309 K CB -0.304 32.179 32.500 -0.028 0.000 0.714 309 K HN 0.258 nan 8.250 nan 0.000 0.440 310 I N 0.274 120.805 120.570 -0.065 0.000 2.179 310 I HA -0.288 3.909 4.170 0.044 0.000 0.242 310 I C 2.232 178.324 176.117 -0.041 0.000 1.088 310 I CA 1.144 62.402 61.300 -0.071 0.000 1.357 310 I CB -0.233 37.693 38.000 -0.124 0.000 1.051 310 I HN 0.224 nan 8.210 nan 0.000 0.409 311 Q N 0.763 120.538 119.800 -0.042 0.000 2.084 311 Q HA -0.213 4.153 4.340 0.044 0.000 0.202 311 Q C 2.035 178.042 176.000 0.011 0.000 0.978 311 Q CA 1.641 57.434 55.803 -0.017 0.000 0.844 311 Q CB -0.214 28.511 28.738 -0.021 0.000 0.898 311 Q HN 0.476 nan 8.270 nan 0.000 0.426 312 E N -0.065 120.143 120.200 0.013 0.000 2.058 312 E HA -0.199 4.177 4.350 0.044 0.000 0.194 312 E C 1.921 178.562 176.600 0.069 0.000 0.997 312 E CA 1.052 57.472 56.400 0.032 0.000 0.801 312 E CB -0.040 29.675 29.700 0.025 0.000 0.746 312 E HN 0.291 nan 8.360 nan 0.000 0.450 313 E N 0.466 120.717 120.200 0.084 0.000 2.106 313 E HA -0.143 4.233 4.350 0.044 0.000 0.192 313 E C 2.086 178.830 176.600 0.240 0.000 0.984 313 E CA 0.911 57.419 56.400 0.180 0.000 0.806 313 E CB -0.234 29.546 29.700 0.132 0.000 0.750 313 E HN 0.234 nan 8.360 nan 0.000 0.458 314 A N 1.078 123.964 122.820 0.110 0.000 1.908 314 A HA -0.203 4.143 4.320 0.044 0.000 0.218 314 A C 2.505 180.172 177.584 0.139 0.000 1.181 314 A CA 2.011 54.111 52.037 0.104 0.000 0.627 314 A CB -0.580 18.441 19.000 0.034 0.000 0.818 314 A HN 0.200 nan 8.150 nan 0.000 0.445 315 S N -0.892 114.867 115.700 0.100 0.000 2.370 315 S HA -0.192 4.304 4.470 0.044 0.000 0.226 315 S C 2.053 176.700 174.600 0.079 0.000 1.033 315 S CA 1.560 59.805 58.200 0.074 0.000 1.011 315 S CB -0.325 62.902 63.200 0.045 0.000 0.852 315 S HN 0.706 nan 8.310 nan 0.000 0.457 316 R N -0.435 120.127 120.500 0.104 0.000 2.115 316 R HA -0.075 4.291 4.340 0.044 0.000 0.230 316 R C 1.176 177.464 176.300 -0.021 0.000 1.111 316 R CA 1.257 57.373 56.100 0.027 0.000 0.976 316 R CB -0.138 30.177 30.300 0.024 0.000 0.870 316 R HN 0.440 nan 8.270 nan 0.000 0.445 317 W N 1.163 122.460 121.300 -0.005 0.000 3.278 317 W HA 0.153 4.841 4.660 0.046 0.000 0.308 317 W C 0.040 176.557 176.519 -0.003 0.000 1.253 317 W CA 0.066 57.409 57.345 -0.004 0.000 1.759 317 W CB 0.175 29.633 29.460 -0.003 0.000 1.093 317 W HN -0.072 nan 8.180 nan 0.000 0.648 318 T N -1.307 113.349 114.554 0.170 0.000 2.902 318 T HA 0.399 4.775 4.350 0.044 0.000 0.301 318 T C 1.373 176.118 174.700 0.075 0.000 1.012 318 T CA 0.632 62.796 62.100 0.107 0.000 1.151 318 T CB 1.058 69.966 68.868 0.066 0.000 0.946 318 T HN 0.505 nan 8.240 nan 0.000 0.542 319 G N 1.710 110.553 108.800 0.072 0.000 2.217 319 G HA2 -0.260 3.727 3.960 0.044 0.000 0.246 319 G HA3 -0.260 3.727 3.960 0.044 0.000 0.246 319 G C 0.204 175.139 174.900 0.059 0.000 0.990 319 G CA -0.096 45.033 45.100 0.050 0.000 0.627 319 G HN 0.923 nan 8.290 nan 0.000 0.522 320 V N 0.000 119.973 119.914 0.098 0.000 2.409 320 V HA 0.000 4.146 4.120 0.044 0.000 0.244 320 V CA 0.000 62.371 62.300 0.118 0.000 1.235 320 V CB 0.000 31.960 31.823 0.228 0.000 1.184 320 V HN 0.000 nan 8.190 nan 0.000 0.556