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 3lai_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VGLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 K N 0.255 120.656 120.400 0.002 0.000 2.107 2 K HA 0.652 4.970 4.320 -0.004 0.000 0.251 2 K C 1.205 177.803 176.600 -0.002 0.000 1.012 2 K CA 0.365 56.655 56.287 0.005 0.000 0.920 2 K CB 0.260 32.766 32.500 0.010 0.000 1.033 2 K HN 0.875 nan 8.250 nan 0.000 0.478 3 G N 0.161 108.969 108.800 0.013 0.000 2.418 3 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 3 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 3 G C 1.159 176.091 174.900 0.053 0.000 1.158 3 G CA 1.530 46.642 45.100 0.021 0.000 0.771 3 G HN 0.640 nan 8.290 nan 0.000 0.545 4 T N 0.540 115.146 114.554 0.086 0.000 2.746 4 T HA -0.083 4.264 4.350 -0.004 0.000 0.267 4 T C 2.350 177.150 174.700 0.167 0.000 1.039 4 T CA 1.032 63.244 62.100 0.187 0.000 1.142 4 T CB -0.174 68.843 68.868 0.248 0.000 0.866 4 T HN 0.229 nan 8.240 nan 0.000 0.444 5 I N 1.205 121.780 120.570 0.009 0.000 2.226 5 I HA -0.151 4.016 4.170 -0.004 0.000 0.245 5 I C 2.304 178.099 176.117 -0.538 0.000 1.100 5 I CA 1.019 62.184 61.300 -0.224 0.000 1.374 5 I CB -0.083 37.676 38.000 -0.402 0.000 1.057 5 I HN 0.064 nan 8.210 nan 0.000 0.413 6 V N 1.048 120.747 119.914 -0.358 0.000 2.407 6 V HA -0.203 3.915 4.120 -0.004 0.000 0.248 6 V C 2.603 178.782 176.094 0.141 0.000 1.055 6 V CA 1.864 64.111 62.300 -0.088 0.000 1.049 6 V CB -1.777 30.130 31.823 0.139 0.000 0.662 6 V HN 0.623 nan 8.190 nan 0.000 0.455 7 G N 0.736 109.622 108.800 0.142 0.000 2.469 7 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.219 7 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.219 7 G C 1.785 176.789 174.900 0.175 0.000 1.150 7 G CA 1.909 47.156 45.100 0.246 0.000 0.763 7 G HN 0.594 nan 8.290 nan 0.000 0.561 8 T N -3.420 111.162 114.554 0.046 0.000 2.985 8 T HA -0.086 4.262 4.350 -0.004 0.000 0.266 8 T C 1.985 176.794 174.700 0.181 0.000 1.076 8 T CA 0.945 62.972 62.100 -0.121 0.000 1.135 8 T CB -0.263 68.561 68.868 -0.074 0.000 0.890 8 T HN 0.314 nan 8.240 nan 0.000 0.480 9 W N 1.562 122.955 121.300 0.154 0.000 2.381 9 W HA 0.171 4.828 4.660 -0.005 0.000 0.301 9 W C 2.140 178.712 176.519 0.088 0.000 1.205 9 W CA -0.683 56.761 57.345 0.165 0.000 1.285 9 W CB -0.926 28.686 29.460 0.253 0.000 1.133 9 W HN 0.225 nan 8.180 nan 0.000 0.521 10 I N 0.539 121.314 120.570 0.342 0.000 2.142 10 I HA -0.277 3.890 4.170 -0.004 0.000 0.240 10 I C 2.282 178.475 176.117 0.127 0.000 1.078 10 I CA 1.507 62.936 61.300 0.215 0.000 1.343 10 I CB -1.727 36.418 38.000 0.241 0.000 1.046 10 I HN 0.029 nan 8.210 nan 0.000 0.405 11 K N 0.625 121.087 120.400 0.104 0.000 2.026 11 K HA -0.169 4.148 4.320 -0.004 0.000 0.208 11 K C 2.085 178.692 176.600 0.012 0.000 1.048 11 K CA 2.033 58.345 56.287 0.042 0.000 0.929 11 K CB -0.045 32.436 32.500 -0.031 0.000 0.713 11 K HN 0.233 nan 8.250 nan 0.000 0.439 12 T N 1.848 116.421 114.554 0.031 0.000 2.788 12 T HA -0.108 4.240 4.350 -0.004 0.000 0.268 12 T C 1.766 176.442 174.700 -0.040 0.000 1.044 12 T CA 1.177 63.288 62.100 0.019 0.000 1.139 12 T CB -0.090 68.848 68.868 0.117 0.000 0.867 12 T HN 0.162 nan 8.240 nan 0.000 0.454 13 L N 0.372 121.587 121.223 -0.012 0.000 2.017 13 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 13 L C 2.916 179.765 176.870 -0.036 0.000 1.073 13 L CA 1.416 56.236 54.840 -0.033 0.000 0.745 13 L CB -0.436 41.576 42.059 -0.078 0.000 0.894 13 L HN 0.199 nan 8.230 nan 0.000 0.432 14 R N 0.072 120.563 120.500 -0.016 0.000 2.082 14 R HA -0.187 4.151 4.340 -0.004 0.000 0.234 14 R C 1.903 178.165 176.300 -0.063 0.000 1.136 14 R CA 1.805 57.895 56.100 -0.015 0.000 0.935 14 R CB -0.725 29.583 30.300 0.012 0.000 0.842 14 R HN 0.369 nan 8.270 nan 0.000 0.430 15 D N 0.789 121.144 120.400 -0.075 0.000 2.172 15 D HA -0.173 4.464 4.640 -0.004 0.000 0.196 15 D C 1.988 178.175 176.300 -0.188 0.000 0.999 15 D CA 1.205 55.146 54.000 -0.099 0.000 0.856 15 D CB -0.160 40.593 40.800 -0.079 0.000 0.934 15 D HN 0.253 nan 8.370 nan 0.000 0.453 16 L N -1.441 119.577 121.223 -0.342 0.000 2.127 16 L HA -0.052 4.285 4.340 -0.004 0.000 0.203 16 L C 1.440 177.863 176.870 -0.745 0.000 1.080 16 L CA 0.839 55.261 54.840 -0.697 0.000 0.768 16 L CB -0.085 41.233 42.059 -1.234 0.000 0.924 16 L HN 0.065 nan 8.230 nan 0.000 0.444 17 Y N -0.809 119.447 120.300 -0.073 0.000 2.527 17 Y HA 0.471 5.019 4.550 -0.004 0.000 0.247 17 Y C 1.046 176.908 175.900 -0.064 0.000 1.138 17 Y CA -0.064 57.988 58.100 -0.079 0.000 1.228 17 Y CB 0.705 39.094 38.460 -0.119 0.000 1.252 17 Y HN 0.133 nan 8.280 nan 0.000 0.531 18 G N 1.120 109.936 108.800 0.027 0.000 2.730 18 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.686 18 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.686 18 G C -0.106 174.806 174.900 0.020 0.000 1.343 18 G CA -0.082 45.027 45.100 0.016 0.000 0.826 18 G HN 0.412 nan 8.290 nan 0.000 0.582 19 N N -0.099 118.609 118.700 0.013 0.000 2.120 19 N HA -0.087 4.650 4.740 -0.004 0.000 0.188 19 N C 1.642 177.159 175.510 0.011 0.000 1.024 19 N CA 1.504 54.564 53.050 0.016 0.000 0.852 19 N CB -0.081 38.416 38.487 0.017 0.000 1.003 19 N HN 0.591 nan 8.380 nan 0.000 0.424 20 D N 0.472 120.876 120.400 0.007 0.000 2.087 20 D HA -0.125 4.512 4.640 -0.004 0.000 0.192 20 D C 2.098 178.390 176.300 -0.012 0.000 0.993 20 D CA 0.757 54.757 54.000 -0.001 0.000 0.828 20 D CB -0.663 40.135 40.800 -0.003 0.000 0.968 20 D HN -0.020 nan 8.370 nan 0.000 0.448 21 V N 0.579 120.484 119.914 -0.014 0.000 2.250 21 V HA -0.265 3.852 4.120 -0.004 0.000 0.250 21 V C 2.613 178.672 176.094 -0.057 0.000 1.060 21 V CA 1.464 63.740 62.300 -0.041 0.000 1.030 21 V CB -0.553 31.253 31.823 -0.029 0.000 0.643 21 V HN 0.073 nan 8.190 nan 0.000 0.445 22 V N -0.073 119.822 119.914 -0.032 0.000 2.270 22 V HA -0.235 3.882 4.120 -0.004 0.000 0.245 22 V C 2.277 178.357 176.094 -0.022 0.000 1.043 22 V CA 2.150 64.427 62.300 -0.038 0.000 1.014 22 V CB -0.822 31.000 31.823 -0.003 0.000 0.645 22 V HN 0.532 nan 8.190 nan 0.000 0.447 23 D N 0.256 120.656 120.400 0.001 0.000 2.126 23 D HA -0.210 4.427 4.640 -0.004 0.000 0.190 23 D C 2.213 178.511 176.300 -0.004 0.000 1.001 23 D CA 1.753 55.761 54.000 0.014 0.000 0.841 23 D CB -0.304 40.507 40.800 0.018 0.000 0.949 23 D HN 0.570 nan 8.370 nan 0.000 0.446 24 E N 0.278 120.465 120.200 -0.022 0.000 2.085 24 E HA -0.121 4.226 4.350 -0.004 0.000 0.194 24 E C 2.246 178.809 176.600 -0.062 0.000 0.994 24 E CA 1.046 57.425 56.400 -0.036 0.000 0.801 24 E CB -0.035 29.640 29.700 -0.041 0.000 0.743 24 E HN 0.067 nan 8.360 nan 0.000 0.453 25 S N 0.879 116.526 115.700 -0.088 0.000 2.356 25 S HA -0.116 4.352 4.470 -0.004 0.000 0.223 25 S C 2.013 176.513 174.600 -0.166 0.000 1.032 25 S CA 0.854 58.972 58.200 -0.136 0.000 1.005 25 S CB -0.200 62.895 63.200 -0.175 0.000 0.867 25 S HN 0.199 nan 8.310 nan 0.000 0.449 26 L N 0.980 122.126 121.223 -0.129 0.000 2.083 26 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 26 L C 2.419 179.233 176.870 -0.092 0.000 1.083 26 L CA 1.255 56.008 54.840 -0.146 0.000 0.752 26 L CB -0.561 41.541 42.059 0.072 0.000 0.899 26 L HN 0.264 nan 8.230 nan 0.000 0.433 27 K N 0.167 120.549 120.400 -0.030 0.000 2.097 27 K HA -0.142 4.175 4.320 -0.004 0.000 0.205 27 K C 2.388 178.967 176.600 -0.034 0.000 1.050 27 K CA 1.569 57.857 56.287 0.001 0.000 0.938 27 K CB -0.119 32.385 32.500 0.007 0.000 0.718 27 K HN 0.325 nan 8.250 nan 0.000 0.442 28 S N 0.629 116.282 115.700 -0.077 0.000 2.442 28 S HA -0.088 4.380 4.470 -0.004 0.000 0.236 28 S C 1.761 176.300 174.600 -0.102 0.000 1.007 28 S CA 1.200 59.351 58.200 -0.082 0.000 0.965 28 S CB -0.285 62.858 63.200 -0.096 0.000 0.773 28 S HN 0.171 nan 8.310 nan 0.000 0.504 29 V N -2.940 116.866 119.914 -0.179 0.000 3.483 29 V HA 0.697 4.815 4.120 -0.004 0.000 0.301 29 V C 1.356 177.408 176.094 -0.069 0.000 1.389 29 V CA 0.094 62.271 62.300 -0.204 0.000 1.101 29 V CB -0.813 30.739 31.823 -0.452 0.000 0.971 29 V HN 0.780 nan 8.190 nan 0.000 0.434 30 G N -1.022 107.788 108.800 0.018 0.000 2.132 30 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.234 30 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.234 30 G C -0.367 174.742 174.900 0.348 0.000 0.989 30 G CA 0.119 45.312 45.100 0.155 0.000 0.676 30 G HN 0.526 nan 8.290 nan 0.000 0.522 31 W N 0.906 122.226 121.300 0.032 0.000 2.332 31 W HA 0.674 5.331 4.660 -0.005 0.000 0.351 31 W C 0.682 177.219 176.519 0.030 0.000 1.195 31 W CA -1.624 55.743 57.345 0.036 0.000 1.334 31 W CB 0.326 29.814 29.460 0.047 0.000 1.206 31 W HN 0.014 nan 8.180 nan 0.000 0.637 32 E N 2.489 122.837 120.200 0.246 0.000 2.383 32 E HA 0.030 4.378 4.350 -0.004 0.000 0.264 32 E C -1.321 175.382 176.600 0.172 0.000 1.050 32 E CA -1.306 55.187 56.400 0.155 0.000 0.896 32 E CB 0.464 30.221 29.700 0.095 0.000 0.982 32 E HN 0.047 nan 8.360 nan 0.000 0.424 33 P HA -0.141 nan 4.420 nan 0.000 0.218 33 P C 0.709 178.073 177.300 0.107 0.000 1.149 33 P CA 1.078 64.240 63.100 0.104 0.000 0.817 33 P CB 0.354 32.093 31.700 0.065 0.000 0.785 34 D N -0.814 119.641 120.400 0.092 0.000 2.263 34 D HA -0.092 4.545 4.640 -0.004 0.000 0.208 34 D C 1.124 177.474 176.300 0.083 0.000 0.971 34 D CA 0.325 54.370 54.000 0.076 0.000 0.867 34 D CB -0.433 40.401 40.800 0.057 0.000 0.929 34 D HN 0.011 nan 8.370 nan 0.000 0.492 35 R N 0.182 120.745 120.500 0.105 0.000 2.537 35 R HA 0.050 4.387 4.340 -0.004 0.000 0.281 35 R C -0.959 175.381 176.300 0.067 0.000 0.988 35 R CA 0.090 56.232 56.100 0.070 0.000 1.077 35 R CB 0.395 30.732 30.300 0.063 0.000 0.932 35 R HN -0.143 nan 8.270 nan 0.000 0.409 36 V N 7.109 127.040 119.914 0.028 0.000 2.398 36 V HA 0.328 4.446 4.120 -0.004 0.000 0.286 36 V C 0.384 176.476 176.094 -0.003 0.000 1.026 36 V CA -0.570 61.750 62.300 0.034 0.000 0.868 36 V CB 1.551 33.386 31.823 0.020 0.000 0.982 36 V HN 0.631 nan 8.190 nan 0.000 0.443 37 I N 4.719 125.305 120.570 0.026 0.000 2.354 37 I HA 0.428 4.596 4.170 -0.004 0.000 0.292 37 I C 0.551 176.682 176.117 0.023 0.000 0.989 37 I CA -0.195 61.101 61.300 -0.007 0.000 1.188 37 I CB 2.049 40.057 38.000 0.014 0.000 1.342 37 I HN 0.707 nan 8.210 nan 0.000 0.457 38 T N 2.417 116.967 114.554 -0.007 0.000 2.943 38 T HA 0.404 4.752 4.350 -0.004 0.000 0.284 38 T C -2.129 172.581 174.700 0.016 0.000 1.015 38 T CA -1.972 60.128 62.100 0.000 0.000 1.042 38 T CB 2.059 70.916 68.868 -0.019 0.000 1.055 38 T HN 0.236 nan 8.240 nan 0.000 0.500 39 P HA 0.018 nan 4.420 nan 0.000 0.216 39 P C 1.207 178.526 177.300 0.031 0.000 1.153 39 P CA 0.460 63.591 63.100 0.051 0.000 0.848 39 P CB -0.000 31.739 31.700 0.066 0.000 0.787 40 L N -0.819 120.414 121.223 0.017 0.000 2.599 40 L HA 0.073 4.411 4.340 -0.004 0.000 0.230 40 L C 0.910 177.781 176.870 0.002 0.000 1.141 40 L CA 0.629 55.475 54.840 0.011 0.000 0.877 40 L CB -1.543 40.520 42.059 0.007 0.000 1.009 40 L HN 0.035 nan 8.230 nan 0.000 0.447 41 E N 0.077 120.274 120.200 -0.005 0.000 2.383 41 E HA 0.029 4.377 4.350 -0.004 0.000 0.264 41 E C -0.440 176.155 176.600 -0.008 0.000 1.050 41 E CA -0.082 56.307 56.400 -0.019 0.000 0.896 41 E CB 0.656 30.330 29.700 -0.044 0.000 0.982 41 E HN 0.068 nan 8.360 nan 0.000 0.424 42 D N 2.400 122.796 120.400 -0.006 0.000 2.280 42 D HA 0.243 4.881 4.640 -0.004 0.000 0.236 42 D C -0.523 175.790 176.300 0.023 0.000 1.082 42 D CA -0.353 53.654 54.000 0.012 0.000 0.834 42 D CB 1.006 41.816 40.800 0.016 0.000 1.100 42 D HN 0.146 nan 8.370 nan 0.000 0.486 43 I N 1.983 122.586 120.570 0.054 0.000 2.362 43 I HA 0.089 4.256 4.170 -0.004 0.000 0.289 43 I C 0.533 176.747 176.117 0.162 0.000 0.994 43 I CA -0.810 60.559 61.300 0.114 0.000 1.158 43 I CB 1.206 39.300 38.000 0.156 0.000 1.315 43 I HN 0.250 nan 8.210 nan 0.000 0.451 44 D N 5.558 126.071 120.400 0.188 0.000 2.401 44 D HA -0.051 4.587 4.640 -0.004 0.000 0.254 44 D C 0.585 177.001 176.300 0.193 0.000 1.192 44 D CA 0.054 54.154 54.000 0.166 0.000 0.885 44 D CB 1.253 42.148 40.800 0.159 0.000 1.147 44 D HN 0.366 nan 8.370 nan 0.000 0.478 45 D N 3.105 123.593 120.400 0.147 0.000 2.182 45 D HA -0.185 4.453 4.640 -0.004 0.000 0.201 45 D C 1.311 177.684 176.300 0.121 0.000 0.986 45 D CA 0.914 55.002 54.000 0.146 0.000 0.847 45 D CB 0.052 40.906 40.800 0.090 0.000 0.942 45 D HN 0.602 nan 8.370 nan 0.000 0.467 46 D N 0.585 121.042 120.400 0.094 0.000 2.117 46 D HA -0.130 4.508 4.640 -0.004 0.000 0.197 46 D C 1.752 178.098 176.300 0.077 0.000 0.987 46 D CA 0.961 55.002 54.000 0.069 0.000 0.829 46 D CB 0.133 40.965 40.800 0.053 0.000 0.961 46 D HN 0.202 nan 8.370 nan 0.000 0.460 47 E N -0.380 119.888 120.200 0.113 0.000 2.085 47 E HA -0.142 4.206 4.350 -0.004 0.000 0.194 47 E C 2.295 178.925 176.600 0.050 0.000 0.994 47 E CA 0.908 57.357 56.400 0.083 0.000 0.801 47 E CB 0.062 29.902 29.700 0.233 0.000 0.743 47 E HN 0.221 nan 8.360 nan 0.000 0.453 48 V N 1.303 121.326 119.914 0.182 0.000 2.427 48 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 48 V C 2.442 178.655 176.094 0.198 0.000 1.051 48 V CA 1.721 64.171 62.300 0.250 0.000 1.048 48 V CB -0.523 31.547 31.823 0.412 0.000 0.666 48 V HN 0.214 nan 8.190 nan 0.000 0.456 49 R N 0.211 120.788 120.500 0.128 0.000 2.081 49 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 49 R C 2.491 178.841 176.300 0.083 0.000 1.131 49 R CA 1.646 57.807 56.100 0.101 0.000 0.960 49 R CB -0.141 30.194 30.300 0.058 0.000 0.856 49 R HN 0.398 nan 8.270 nan 0.000 0.436 50 R N -0.094 120.425 120.500 0.033 0.000 2.148 50 R HA 0.007 4.344 4.340 -0.004 0.000 0.223 50 R C 2.231 178.497 176.300 -0.056 0.000 1.088 50 R CA 1.135 57.225 56.100 -0.018 0.000 0.985 50 R CB -0.114 30.159 30.300 -0.044 0.000 0.880 50 R HN 0.296 nan 8.270 nan 0.000 0.451 51 I N -0.434 120.101 120.570 -0.059 0.000 2.202 51 I HA -0.244 3.924 4.170 -0.004 0.000 0.242 51 I C 1.550 177.595 176.117 -0.120 0.000 1.091 51 I CA 1.266 62.490 61.300 -0.127 0.000 1.368 51 I CB -0.171 37.729 38.000 -0.166 0.000 1.058 51 I HN 0.044 nan 8.210 nan 0.000 0.410 52 F N 1.040 120.858 119.950 -0.220 0.000 2.216 52 F HA -0.194 4.331 4.527 -0.003 0.000 0.300 52 F C 2.569 178.239 175.800 -0.217 0.000 1.085 52 F CA 1.280 59.103 58.000 -0.296 0.000 1.326 52 F CB -0.828 37.943 39.000 -0.381 0.000 1.027 52 F HN 0.009 nan 8.300 nan 0.000 0.497 53 A N -0.301 122.534 122.820 0.025 0.000 1.883 53 A HA -0.276 4.042 4.320 -0.004 0.000 0.217 53 A C 2.185 179.718 177.584 -0.085 0.000 1.186 53 A CA 2.064 54.087 52.037 -0.024 0.000 0.624 53 A CB -0.701 18.293 19.000 -0.010 0.000 0.822 53 A HN 0.246 nan 8.150 nan 0.000 0.444 54 K N -0.442 119.893 120.400 -0.110 0.000 2.057 54 K HA -0.059 4.258 4.320 -0.004 0.000 0.207 54 K C 1.711 178.203 176.600 -0.181 0.000 1.049 54 K CA 1.525 57.732 56.287 -0.133 0.000 0.931 54 K CB -0.505 31.912 32.500 -0.137 0.000 0.714 54 K HN 0.211 nan 8.250 nan 0.000 0.440 55 V N 0.137 119.895 119.914 -0.259 0.000 2.407 55 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 55 V C 2.320 178.215 176.094 -0.332 0.000 1.055 55 V CA 2.053 64.136 62.300 -0.361 0.000 1.049 55 V CB -0.559 30.926 31.823 -0.563 0.000 0.662 55 V HN 0.455 nan 8.190 nan 0.000 0.455 56 S N -0.480 115.069 115.700 -0.252 0.000 2.356 56 S HA -0.231 4.237 4.470 -0.004 0.000 0.223 56 S C 1.953 176.468 174.600 -0.142 0.000 1.032 56 S CA 1.893 59.981 58.200 -0.186 0.000 1.005 56 S CB -0.255 62.879 63.200 -0.111 0.000 0.867 56 S HN 0.731 nan 8.310 nan 0.000 0.449 57 E N 0.826 120.956 120.200 -0.117 0.000 2.049 57 E HA -0.218 4.130 4.350 -0.004 0.000 0.198 57 E C 2.281 178.822 176.600 -0.098 0.000 1.007 57 E CA 1.443 57.789 56.400 -0.090 0.000 0.809 57 E CB -0.224 29.429 29.700 -0.078 0.000 0.749 57 E HN 0.546 nan 8.360 nan 0.000 0.450 58 K N 0.035 120.362 120.400 -0.123 0.000 2.097 58 K HA -0.084 4.234 4.320 -0.004 0.000 0.205 58 K C 2.411 178.940 176.600 -0.118 0.000 1.050 58 K CA 1.715 57.934 56.287 -0.113 0.000 0.938 58 K CB -0.122 32.304 32.500 -0.123 0.000 0.718 58 K HN 0.238 nan 8.250 nan 0.000 0.442 59 T N -3.159 111.293 114.554 -0.169 0.000 3.054 59 T HA 0.144 4.491 4.350 -0.004 0.000 0.259 59 T C 1.486 176.120 174.700 -0.110 0.000 1.092 59 T CA 0.525 62.527 62.100 -0.163 0.000 1.121 59 T CB 0.325 69.006 68.868 -0.313 0.000 0.912 59 T HN 0.334 nan 8.240 nan 0.000 0.489 60 G N 1.609 110.346 108.800 -0.104 0.000 2.148 60 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.254 60 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.254 60 G C -0.104 174.757 174.900 -0.065 0.000 0.981 60 G CA 0.215 45.273 45.100 -0.070 0.000 0.670 60 G HN 0.671 nan 8.290 nan 0.000 0.528 61 K N 0.343 120.684 120.400 -0.098 0.000 2.123 61 K HA 0.400 4.717 4.320 -0.004 0.000 0.259 61 K C -0.012 176.547 176.600 -0.068 0.000 0.960 61 K CA -1.038 55.204 56.287 -0.075 0.000 0.872 61 K CB 0.726 33.169 32.500 -0.096 0.000 1.079 61 K HN 0.076 nan 8.250 nan 0.000 0.440 62 N N 0.979 119.663 118.700 -0.026 0.000 2.441 62 N HA -0.058 4.680 4.740 -0.004 0.000 0.251 62 N C 1.317 176.832 175.510 0.008 0.000 1.242 62 N CA -0.078 52.969 53.050 -0.004 0.000 0.898 62 N CB 0.764 39.262 38.487 0.020 0.000 1.100 62 N HN 0.287 nan 8.380 nan 0.000 0.443 63 V N 2.097 122.028 119.914 0.029 0.000 2.282 63 V HA -0.281 3.836 4.120 -0.004 0.000 0.249 63 V C 1.668 177.867 176.094 0.176 0.000 1.057 63 V CA 1.625 63.973 62.300 0.081 0.000 1.032 63 V CB -0.396 31.495 31.823 0.114 0.000 0.645 63 V HN 0.604 nan 8.190 nan 0.000 0.447 64 N N -0.339 118.460 118.700 0.164 0.000 2.309 64 N HA -0.152 4.585 4.740 -0.004 0.000 0.182 64 N C 1.858 177.480 175.510 0.186 0.000 1.018 64 N CA 1.206 54.377 53.050 0.202 0.000 0.876 64 N CB -0.254 38.309 38.487 0.128 0.000 0.972 64 N HN 0.640 nan 8.380 nan 0.000 0.434 65 E N 0.632 120.904 120.200 0.121 0.000 2.077 65 E HA -0.090 4.258 4.350 -0.004 0.000 0.193 65 E C 1.845 178.523 176.600 0.130 0.000 0.989 65 E CA 0.708 57.171 56.400 0.105 0.000 0.800 65 E CB -0.008 29.729 29.700 0.061 0.000 0.746 65 E HN 0.278 nan 8.360 nan 0.000 0.452 66 I N -0.331 120.294 120.570 0.091 0.000 2.127 66 I HA -0.282 3.885 4.170 -0.004 0.000 0.241 66 I C 2.088 178.301 176.117 0.159 0.000 1.075 66 I CA 1.347 62.689 61.300 0.069 0.000 1.334 66 I CB -0.433 37.480 38.000 -0.145 0.000 1.040 66 I HN 0.308 nan 8.210 nan 0.000 0.405 67 W N 0.874 122.279 121.300 0.175 0.000 2.321 67 W HA -0.283 4.376 4.660 -0.002 0.000 0.306 67 W C 2.922 179.547 176.519 0.178 0.000 1.217 67 W CA 1.237 58.653 57.345 0.119 0.000 1.257 67 W CB -0.281 29.147 29.460 -0.052 0.000 1.145 67 W HN 0.032 nan 8.180 nan 0.000 0.509 68 R N 0.955 121.677 120.500 0.370 0.000 2.083 68 R HA -0.189 4.148 4.340 -0.004 0.000 0.237 68 R C 1.809 178.231 176.300 0.203 0.000 1.137 68 R CA 2.244 58.489 56.100 0.242 0.000 0.951 68 R CB -0.686 29.709 30.300 0.158 0.000 0.851 68 R HN 0.202 nan 8.270 nan 0.000 0.434 69 E N -0.828 119.483 120.200 0.185 0.000 2.077 69 E HA -0.146 4.202 4.350 -0.004 0.000 0.193 69 E C 1.942 178.633 176.600 0.152 0.000 0.989 69 E CA 1.453 57.936 56.400 0.138 0.000 0.800 69 E CB -0.035 29.745 29.700 0.133 0.000 0.746 69 E HN 0.120 nan 8.360 nan 0.000 0.452 70 V N 0.810 120.853 119.914 0.215 0.000 2.332 70 V HA -0.234 3.884 4.120 -0.004 0.000 0.248 70 V C 2.289 178.624 176.094 0.402 0.000 1.055 70 V CA 2.044 64.493 62.300 0.249 0.000 1.038 70 V CB -0.903 31.029 31.823 0.182 0.000 0.651 70 V HN 0.440 nan 8.190 nan 0.000 0.450 71 G N -0.328 108.753 108.800 0.468 0.000 2.418 71 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.217 71 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.217 71 G C 1.718 176.686 174.900 0.113 0.000 1.158 71 G CA 0.656 45.905 45.100 0.248 0.000 0.771 71 G HN 0.447 nan 8.290 nan 0.000 0.545 72 R N -0.525 120.041 120.500 0.110 0.000 2.081 72 R HA -0.034 4.303 4.340 -0.004 0.000 0.235 72 R C 2.680 179.034 176.300 0.089 0.000 1.131 72 R CA 1.216 57.361 56.100 0.076 0.000 0.960 72 R CB -0.259 30.076 30.300 0.059 0.000 0.856 72 R HN 0.247 nan 8.270 nan 0.000 0.436 73 Q N 0.338 120.198 119.800 0.100 0.000 2.137 73 Q HA -0.057 4.281 4.340 -0.004 0.000 0.198 73 Q C 1.524 177.594 176.000 0.116 0.000 0.960 73 Q CA 1.104 56.954 55.803 0.078 0.000 0.847 73 Q CB -0.267 28.492 28.738 0.035 0.000 0.915 73 Q HN 0.188 nan 8.270 nan 0.000 0.448 74 N N 0.420 119.242 118.700 0.202 0.000 2.453 74 N HA -0.074 4.664 4.740 -0.004 0.000 0.183 74 N C 1.407 177.063 175.510 0.243 0.000 1.041 74 N CA 0.285 53.501 53.050 0.277 0.000 0.900 74 N CB 0.005 38.801 38.487 0.515 0.000 0.961 74 N HN 0.115 nan 8.380 nan 0.000 0.443 75 I N 0.792 121.465 120.570 0.172 0.000 2.179 75 I HA -0.222 3.946 4.170 -0.004 0.000 0.242 75 I C 2.186 178.332 176.117 0.049 0.000 1.088 75 I CA 1.187 62.584 61.300 0.161 0.000 1.357 75 I CB -0.877 37.211 38.000 0.147 0.000 1.051 75 I HN 0.288 nan 8.210 nan 0.000 0.409 76 K N 0.343 120.767 120.400 0.039 0.000 2.057 76 K HA -0.140 4.177 4.320 -0.004 0.000 0.206 76 K C 2.018 178.590 176.600 -0.048 0.000 1.050 76 K CA 1.777 58.058 56.287 -0.009 0.000 0.935 76 K CB -0.006 32.518 32.500 0.040 0.000 0.715 76 K HN 0.188 nan 8.250 nan 0.000 0.439 77 T N 0.539 115.082 114.554 -0.019 0.000 2.720 77 T HA -0.146 4.201 4.350 -0.004 0.000 0.268 77 T C 1.399 176.010 174.700 -0.148 0.000 1.037 77 T CA 1.380 63.398 62.100 -0.136 0.000 1.144 77 T CB -0.332 68.441 68.868 -0.158 0.000 0.864 77 T HN 0.214 nan 8.240 nan 0.000 0.444 78 F N 1.810 121.719 119.950 -0.069 0.000 2.325 78 F HA -0.063 4.462 4.527 -0.004 0.000 0.299 78 F C 2.654 178.537 175.800 0.138 0.000 1.090 78 F CA 1.134 59.232 58.000 0.164 0.000 1.392 78 F CB -0.182 39.005 39.000 0.311 0.000 1.053 78 F HN 0.181 nan 8.300 nan 0.000 0.521 79 S N -0.895 114.706 115.700 -0.164 0.000 2.428 79 S HA -0.135 4.333 4.470 -0.004 0.000 0.230 79 S C 1.760 176.234 174.600 -0.210 0.000 1.014 79 S CA 1.150 58.901 58.200 -0.748 0.000 0.957 79 S CB -0.463 61.917 63.200 -1.367 0.000 0.784 79 S HN 0.544 nan 8.310 nan 0.000 0.499 80 E N -0.304 119.853 120.200 -0.073 0.000 2.076 80 E HA -0.021 4.326 4.350 -0.004 0.000 0.190 80 E C 1.518 178.210 176.600 0.153 0.000 0.979 80 E CA 0.943 57.373 56.400 0.051 0.000 0.807 80 E CB -0.118 29.628 29.700 0.078 0.000 0.761 80 E HN 0.642 nan 8.360 nan 0.000 0.454 81 W N -0.231 120.902 121.300 -0.278 0.000 2.476 81 W HA 0.079 4.737 4.660 -0.005 0.000 0.281 81 W C 0.433 176.449 176.519 -0.839 0.000 1.230 81 W CA 0.321 57.294 57.345 -0.620 0.000 1.287 81 W CB -0.080 28.859 29.460 -0.869 0.000 1.108 81 W HN -0.090 nan 8.180 nan 0.000 0.567 82 F N 0.942 121.001 119.950 0.182 0.000 2.531 82 F HA 0.285 4.810 4.527 -0.003 0.000 0.333 82 F C -1.523 174.530 175.800 0.422 0.000 1.292 82 F CA -1.888 56.281 58.000 0.282 0.000 1.184 82 F CB 0.719 39.931 39.000 0.352 0.000 1.426 82 F HN -0.298 nan 8.300 nan 0.000 0.559 83 P HA -0.164 nan 4.420 nan 0.000 0.222 83 P C 1.699 179.226 177.300 0.379 0.000 1.147 83 P CA 1.349 64.644 63.100 0.324 0.000 0.790 83 P CB 0.150 31.949 31.700 0.165 0.000 0.780 84 S N -0.837 115.009 115.700 0.243 0.000 2.382 84 S HA -0.216 4.252 4.470 -0.004 0.000 0.228 84 S C 2.047 176.664 174.600 0.029 0.000 1.027 84 S CA 0.891 59.117 58.200 0.043 0.000 0.991 84 S CB -1.855 61.264 63.200 -0.136 0.000 0.823 84 S HN 0.125 nan 8.310 nan 0.000 0.469 85 Y N 0.641 121.132 120.300 0.319 0.000 2.333 85 Y HA 0.057 4.605 4.550 -0.004 0.000 0.290 85 Y C 1.691 177.666 175.900 0.124 0.000 1.144 85 Y CA 1.028 59.230 58.100 0.169 0.000 1.228 85 Y CB -0.456 38.046 38.460 0.070 0.000 0.985 85 Y HN 0.305 nan 8.280 nan 0.000 0.542 86 F N -0.902 119.276 119.950 0.380 0.000 2.746 86 F HA 0.359 4.884 4.527 -0.003 0.000 0.297 86 F C 1.408 177.365 175.800 0.261 0.000 1.113 86 F CA -0.508 57.636 58.000 0.240 0.000 1.367 86 F CB -0.459 38.456 39.000 -0.140 0.000 1.111 86 F HN -0.195 nan 8.300 nan 0.000 0.590 87 A N 0.324 123.368 122.820 0.374 0.000 2.462 87 A HA 0.440 4.758 4.320 -0.004 0.000 0.243 87 A C 1.504 179.244 177.584 0.260 0.000 1.076 87 A CA 0.336 52.533 52.037 0.268 0.000 0.773 87 A CB -0.656 18.458 19.000 0.191 0.000 1.010 87 A HN 0.827 nan 8.150 nan 0.000 0.493 88 G N -0.118 108.815 108.800 0.222 0.000 2.356 88 G HA2 0.212 4.169 3.960 -0.004 0.000 0.296 88 G HA3 0.212 4.169 3.960 -0.004 0.000 0.296 88 G C 0.272 175.314 174.900 0.237 0.000 1.022 88 G CA 1.371 46.587 45.100 0.193 0.000 0.961 88 G HN 2.009 nan 8.290 nan 0.000 0.510 89 R N -0.597 120.122 120.500 0.365 0.000 2.744 89 R HA 0.899 5.237 4.340 -0.004 0.000 0.279 89 R C 0.411 176.909 176.300 0.331 0.000 0.977 89 R CA -0.086 56.212 56.100 0.330 0.000 0.906 89 R CB 0.877 31.394 30.300 0.361 0.000 1.197 89 R HN 0.933 nan 8.270 nan 0.000 0.463 90 R N 1.148 121.722 120.500 0.123 0.000 2.577 90 R HA 0.511 4.849 4.340 -0.004 0.000 0.269 90 R C 0.866 177.008 176.300 -0.265 0.000 1.084 90 R CA -0.720 55.400 56.100 0.032 0.000 1.163 90 R CB 0.435 30.756 30.300 0.034 0.000 1.100 90 R HN 0.441 nan 8.270 nan 0.000 0.547 91 L N 1.646 122.680 121.223 -0.314 0.000 2.046 91 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 91 L C 2.025 178.872 176.870 -0.038 0.000 1.077 91 L CA 1.556 56.145 54.840 -0.419 0.000 0.747 91 L CB -0.398 41.641 42.059 -0.033 0.000 0.896 91 L HN 0.673 nan 8.230 nan 0.000 0.432 92 V N -0.091 119.855 119.914 0.054 0.000 2.407 92 V HA -0.320 3.798 4.120 -0.004 0.000 0.248 92 V C 2.155 178.248 176.094 -0.001 0.000 1.055 92 V CA 2.445 64.760 62.300 0.025 0.000 1.049 92 V CB -0.527 31.103 31.823 -0.322 0.000 0.662 92 V HN 0.683 nan 8.190 nan 0.000 0.455 93 N N -0.688 117.999 118.700 -0.022 0.000 2.216 93 N HA -0.123 4.615 4.740 -0.004 0.000 0.183 93 N C 1.636 177.161 175.510 0.025 0.000 1.017 93 N CA 1.542 54.593 53.050 0.001 0.000 0.861 93 N CB -0.348 38.149 38.487 0.016 0.000 0.986 93 N HN 0.603 nan 8.380 nan 0.000 0.428 94 F N 1.617 121.471 119.950 -0.159 0.000 2.069 94 F HA -0.132 4.393 4.527 -0.003 0.000 0.298 94 F C 1.681 177.420 175.800 -0.102 0.000 1.113 94 F CA 1.398 59.300 58.000 -0.163 0.000 1.214 94 F CB -0.362 38.396 39.000 -0.402 0.000 0.978 94 F HN -0.036 nan 8.300 nan 0.000 0.474 95 L N -0.390 120.785 121.223 -0.081 0.000 2.093 95 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 95 L C 2.555 179.356 176.870 -0.116 0.000 1.085 95 L CA 1.334 56.098 54.840 -0.128 0.000 0.755 95 L CB -0.636 41.456 42.059 0.055 0.000 0.904 95 L HN 0.236 nan 8.230 nan 0.000 0.435 96 M N -0.379 119.186 119.600 -0.058 0.000 2.296 96 M HA -0.146 4.331 4.480 -0.004 0.000 0.265 96 M C 2.185 178.444 176.300 -0.068 0.000 1.064 96 M CA 1.489 56.764 55.300 -0.042 0.000 1.109 96 M CB -0.284 32.304 32.600 -0.019 0.000 1.396 96 M HN 0.405 nan 8.290 nan 0.000 0.430 97 M N -2.412 117.128 119.600 -0.101 0.000 2.541 97 M HA 0.100 4.578 4.480 -0.004 0.000 0.252 97 M C 1.680 177.895 176.300 -0.142 0.000 1.125 97 M CA 0.695 55.940 55.300 -0.093 0.000 1.091 97 M CB -0.260 32.305 32.600 -0.057 0.000 1.420 97 M HN -0.019 nan 8.290 nan 0.000 0.486 98 M N 1.680 121.142 119.600 -0.230 0.000 2.108 98 M HA -0.169 4.309 4.480 -0.004 0.000 0.261 98 M C 1.667 177.872 176.300 -0.158 0.000 1.066 98 M CA 1.885 57.024 55.300 -0.268 0.000 1.107 98 M CB -1.275 31.124 32.600 -0.335 0.000 1.356 98 M HN 0.474 nan 8.290 nan 0.000 0.406 99 D N 0.140 120.475 120.400 -0.108 0.000 2.126 99 D HA -0.238 4.399 4.640 -0.004 0.000 0.190 99 D C 1.892 178.150 176.300 -0.071 0.000 1.001 99 D CA 1.783 55.735 54.000 -0.079 0.000 0.841 99 D CB -0.049 40.714 40.800 -0.061 0.000 0.949 99 D HN 0.228 nan 8.370 nan 0.000 0.446 100 E N -0.005 120.158 120.200 -0.061 0.000 2.058 100 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 100 E C 2.227 178.808 176.600 -0.033 0.000 0.997 100 E CA 0.900 57.276 56.400 -0.040 0.000 0.801 100 E CB -0.633 29.050 29.700 -0.028 0.000 0.746 100 E HN 0.250 nan 8.360 nan 0.000 0.450 101 V N 0.274 120.160 119.914 -0.046 0.000 2.380 101 V HA -0.274 3.844 4.120 -0.004 0.000 0.251 101 V C 2.298 178.353 176.094 -0.066 0.000 1.063 101 V CA 2.073 64.348 62.300 -0.042 0.000 1.055 101 V CB -1.102 30.654 31.823 -0.111 0.000 0.657 101 V HN 0.469 nan 8.190 nan 0.000 0.455 102 G N -0.741 108.009 108.800 -0.084 0.000 2.403 102 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.216 102 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.216 102 G C 1.552 176.425 174.900 -0.046 0.000 1.154 102 G CA 0.555 45.610 45.100 -0.074 0.000 0.784 102 G HN 0.465 nan 8.290 nan 0.000 0.538 103 L N -0.099 121.100 121.223 -0.041 0.000 2.083 103 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 103 L C 3.121 179.982 176.870 -0.014 0.000 1.083 103 L CA 1.166 55.989 54.840 -0.028 0.000 0.752 103 L CB -0.403 41.638 42.059 -0.029 0.000 0.899 103 L HN 0.283 nan 8.230 nan 0.000 0.433 104 Q N -0.316 119.480 119.800 -0.006 0.000 2.083 104 Q HA -0.129 4.209 4.340 -0.004 0.000 0.198 104 Q C 2.402 178.411 176.000 0.014 0.000 0.969 104 Q CA 1.068 56.877 55.803 0.010 0.000 0.838 104 Q CB -0.026 28.729 28.738 0.027 0.000 0.900 104 Q HN 0.502 nan 8.270 nan 0.000 0.436 105 L N 0.651 121.878 121.223 0.007 0.000 2.093 105 L HA -0.168 4.169 4.340 -0.004 0.000 0.208 105 L C 2.832 179.703 176.870 0.002 0.000 1.085 105 L CA 1.660 56.503 54.840 0.006 0.000 0.755 105 L CB -0.917 41.132 42.059 -0.016 0.000 0.904 105 L HN 0.446 nan 8.230 nan 0.000 0.435 106 T N -2.140 112.410 114.554 -0.006 0.000 2.759 106 T HA -0.247 4.100 4.350 -0.004 0.000 0.269 106 T C 1.782 176.484 174.700 0.002 0.000 1.042 106 T CA 1.312 63.410 62.100 -0.004 0.000 1.140 106 T CB -0.214 68.649 68.868 -0.009 0.000 0.864 106 T HN 0.263 nan 8.240 nan 0.000 0.455 107 K N 0.543 120.945 120.400 0.003 0.000 2.209 107 K HA 0.143 4.460 4.320 -0.004 0.000 0.204 107 K C 1.956 178.563 176.600 0.011 0.000 1.048 107 K CA 1.274 57.565 56.287 0.006 0.000 0.940 107 K CB -0.177 32.327 32.500 0.007 0.000 0.729 107 K HN 0.474 nan 8.250 nan 0.000 0.451 108 M N 0.366 119.975 119.600 0.015 0.000 2.356 108 M HA 0.234 4.711 4.480 -0.004 0.000 0.262 108 M C -0.317 175.996 176.300 0.022 0.000 1.097 108 M CA 0.280 55.593 55.300 0.021 0.000 0.991 108 M CB 0.700 33.318 32.600 0.030 0.000 1.450 108 M HN -0.068 nan 8.290 nan 0.000 0.495 109 I N 0.972 121.552 120.570 0.017 0.000 2.531 109 I HA 0.243 4.410 4.170 -0.004 0.000 0.283 109 I C -0.562 175.562 176.117 0.012 0.000 1.083 109 I CA -0.826 60.485 61.300 0.017 0.000 1.071 109 I CB 1.707 39.719 38.000 0.019 0.000 1.210 109 I HN 0.030 nan 8.210 nan 0.000 0.450 110 K N 4.496 124.903 120.400 0.012 0.000 2.437 110 K HA 0.159 4.477 4.320 -0.004 0.000 0.277 110 K C 1.196 177.801 176.600 0.009 0.000 1.073 110 K CA 1.101 57.394 56.287 0.009 0.000 1.105 110 K CB 0.207 32.712 32.500 0.008 0.000 0.881 110 K HN 1.015 nan 8.250 nan 0.000 0.475 111 G N 1.784 110.588 108.800 0.007 0.000 2.199 111 G HA2 -0.338 3.619 3.960 -0.004 0.000 0.254 111 G HA3 -0.338 3.619 3.960 -0.004 0.000 0.254 111 G C 0.305 175.209 174.900 0.006 0.000 0.982 111 G CA 0.013 45.117 45.100 0.007 0.000 0.632 111 G HN 0.861 nan 8.290 nan 0.000 0.529 112 A N 0.556 123.380 122.820 0.006 0.000 2.498 112 A HA 0.588 4.906 4.320 -0.004 0.000 0.239 112 A C 1.025 178.609 177.584 0.000 0.000 1.068 112 A CA 1.652 53.691 52.037 0.004 0.000 0.766 112 A CB 0.127 19.128 19.000 0.002 0.000 1.003 112 A HN 1.694 nan 8.150 nan 0.000 0.497 113 T N 1.143 115.697 114.554 -0.000 0.000 3.542 113 T HA 0.493 4.840 4.350 -0.004 0.000 0.276 113 T C -2.613 172.083 174.700 -0.006 0.000 1.412 113 T CA -1.026 61.072 62.100 -0.003 0.000 1.664 113 T CB 0.236 69.103 68.868 -0.002 0.000 0.863 113 T HN 0.551 nan 8.240 nan 0.000 0.661 114 P HA 0.387 nan 4.420 nan 0.000 0.275 114 P C -2.348 174.926 177.300 -0.043 0.000 1.228 114 P CA -1.231 61.859 63.100 -0.018 0.000 0.786 114 P CB 0.230 31.908 31.700 -0.037 0.000 0.927 115 P HA 0.109 nan 4.420 nan 0.000 0.270 115 P C -0.117 177.096 177.300 -0.146 0.000 1.223 115 P CA -0.098 62.904 63.100 -0.164 0.000 0.785 115 P CB 0.638 32.177 31.700 -0.268 0.000 0.923 116 R N 1.692 122.080 120.500 -0.186 0.000 2.490 116 R HA 0.328 4.665 4.340 -0.004 0.000 0.280 116 R C 0.278 176.488 176.300 -0.151 0.000 1.077 116 R CA -0.261 55.749 56.100 -0.149 0.000 1.065 116 R CB -0.010 30.196 30.300 -0.156 0.000 1.003 116 R HN 0.551 nan 8.270 nan 0.000 0.470 117 L N 3.950 125.120 121.223 -0.089 0.000 3.186 117 L HA 0.373 4.711 4.340 -0.004 0.000 0.317 117 L C 0.084 176.941 176.870 -0.022 0.000 1.296 117 L CA -0.297 54.522 54.840 -0.036 0.000 0.870 117 L CB 0.330 42.398 42.059 0.016 0.000 1.302 117 L HN 0.476 nan 8.230 nan 0.000 0.590 118 I N 1.764 122.307 120.570 -0.045 0.000 2.906 118 I HA -0.010 4.157 4.170 -0.004 0.000 0.301 118 I C 0.833 176.946 176.117 -0.005 0.000 1.221 118 I CA 0.645 61.925 61.300 -0.034 0.000 1.435 118 I CB 0.305 38.276 38.000 -0.048 0.000 1.345 118 I HN 0.335 nan 8.210 nan 0.000 0.558 119 A N 8.072 130.892 122.820 -0.000 0.000 2.435 119 A HA 0.879 5.196 4.320 -0.004 0.000 0.304 119 A C -0.657 176.934 177.584 0.012 0.000 1.064 119 A CA -0.690 51.360 52.037 0.020 0.000 0.727 119 A CB 1.863 20.884 19.000 0.034 0.000 1.284 119 A HN 0.746 nan 8.150 nan 0.000 0.415 120 K N 1.027 121.439 120.400 0.021 0.000 2.562 120 K HA 0.603 4.921 4.320 -0.004 0.000 0.267 120 K C -3.441 173.171 176.600 0.020 0.000 0.938 120 K CA -1.676 54.618 56.287 0.012 0.000 0.840 120 K CB 2.159 34.660 32.500 0.002 0.000 1.390 120 K HN 0.312 nan 8.250 nan 0.000 0.428 121 P HA 0.015 nan 4.420 nan 0.000 0.271 121 P C 0.487 177.791 177.300 0.008 0.000 1.216 121 P CA -0.531 62.575 63.100 0.010 0.000 0.776 121 P CB 0.978 32.675 31.700 -0.005 0.000 0.881 122 V N -0.781 119.141 119.914 0.013 0.000 3.548 122 V HA 0.745 4.863 4.120 -0.004 0.000 0.279 122 V C 0.313 176.401 176.094 -0.010 0.000 1.446 122 V CA 0.536 62.839 62.300 0.005 0.000 1.023 122 V CB -0.284 31.548 31.823 0.015 0.000 0.820 122 V HN 0.632 nan 8.190 nan 0.000 0.438 123 A N -0.172 122.640 122.820 -0.014 0.000 2.564 123 A HA 0.685 5.003 4.320 -0.004 0.000 0.291 123 A C 0.258 177.803 177.584 -0.065 0.000 1.102 123 A CA 0.032 52.044 52.037 -0.043 0.000 0.660 123 A CB 0.963 19.949 19.000 -0.024 0.000 1.283 123 A HN -0.092 nan 8.150 nan 0.000 0.430 124 K N 0.181 120.495 120.400 -0.142 0.000 2.160 124 K HA -0.142 4.175 4.320 -0.004 0.000 0.206 124 K C 0.387 176.980 176.600 -0.012 0.000 1.047 124 K CA 2.311 58.461 56.287 -0.228 0.000 0.930 124 K CB 0.071 32.276 32.500 -0.490 0.000 0.720 124 K HN 0.719 nan 8.250 nan 0.000 0.450 125 D N -2.202 118.213 120.400 0.025 0.000 2.650 125 D HA 0.256 4.894 4.640 -0.004 0.000 0.265 125 D C -0.725 175.692 176.300 0.195 0.000 1.339 125 D CA -0.362 53.701 54.000 0.105 0.000 0.816 125 D CB 0.304 41.179 40.800 0.126 0.000 1.091 125 D HN 0.016 nan 8.370 nan 0.000 0.483 126 A N 0.570 123.472 122.820 0.137 0.000 2.547 126 A HA 0.678 4.996 4.320 -0.004 0.000 0.297 126 A C -0.771 176.901 177.584 0.146 0.000 1.056 126 A CA -1.002 51.157 52.037 0.202 0.000 0.688 126 A CB 1.255 20.328 19.000 0.122 0.000 1.282 126 A HN 0.350 nan 8.150 nan 0.000 0.400 127 I N -1.870 118.828 120.570 0.212 0.000 3.067 127 I HA 0.843 5.011 4.170 -0.004 0.000 0.312 127 I C -0.487 175.695 176.117 0.108 0.000 1.073 127 I CA -0.771 60.610 61.300 0.135 0.000 1.016 127 I CB 2.181 40.271 38.000 0.149 0.000 1.227 127 I HN 0.606 nan 8.210 nan 0.000 0.456 128 E N 2.821 123.066 120.200 0.075 0.000 2.199 128 E HA 0.539 4.886 4.350 -0.004 0.000 0.269 128 E C -1.400 175.243 176.600 0.072 0.000 0.899 128 E CA -0.912 55.528 56.400 0.065 0.000 0.772 128 E CB 2.623 32.348 29.700 0.041 0.000 1.155 128 E HN 0.597 nan 8.360 nan 0.000 0.408 129 M N 2.661 122.320 119.600 0.098 0.000 2.395 129 M HA 0.332 4.810 4.480 -0.004 0.000 0.307 129 M C -1.509 174.863 176.300 0.119 0.000 1.091 129 M CA -0.503 54.870 55.300 0.121 0.000 0.919 129 M CB 1.879 34.595 32.600 0.194 0.000 1.662 129 M HN 0.444 nan 8.290 nan 0.000 0.440 130 E N 3.599 123.830 120.200 0.052 0.000 2.155 130 E HA 0.201 4.549 4.350 -0.004 0.000 0.264 130 E C -2.093 174.461 176.600 -0.076 0.000 0.886 130 E CA -0.632 55.766 56.400 -0.004 0.000 0.752 130 E CB 1.274 30.957 29.700 -0.029 0.000 1.133 130 E HN 0.695 nan 8.360 nan 0.000 0.414 131 Y N 4.864 124.943 120.300 -0.368 0.000 2.393 131 Y HA 0.377 4.926 4.550 -0.001 0.000 0.338 131 Y C -1.348 174.408 175.900 -0.240 0.000 1.029 131 Y CA -0.202 57.587 58.100 -0.517 0.000 1.239 131 Y CB 0.691 38.445 38.460 -1.177 0.000 1.170 131 Y HN 0.228 nan 8.280 nan 0.000 0.515 132 V N 6.682 126.236 119.914 -0.601 0.000 2.447 132 V HA 0.497 4.614 4.120 -0.004 0.000 0.292 132 V C -0.627 175.169 176.094 -0.497 0.000 1.021 132 V CA -0.453 61.591 62.300 -0.426 0.000 0.850 132 V CB 1.197 32.867 31.823 -0.256 0.000 1.005 132 V HN 0.815 nan 8.190 nan 0.000 0.426 133 S N 3.605 119.062 115.700 -0.406 0.000 2.607 133 S HA 0.521 4.989 4.470 -0.004 0.000 0.273 133 S C 0.227 174.783 174.600 -0.075 0.000 1.148 133 S CA -0.709 57.328 58.200 -0.272 0.000 0.833 133 S CB 2.354 65.240 63.200 -0.524 0.000 1.130 133 S HN 0.623 nan 8.310 nan 0.000 0.470 134 K N 0.526 120.847 120.400 -0.133 0.000 2.356 134 K HA 0.202 4.520 4.320 -0.004 0.000 0.195 134 K C 0.706 177.209 176.600 -0.162 0.000 1.037 134 K CA 0.191 56.322 56.287 -0.259 0.000 1.014 134 K CB 0.179 32.489 32.500 -0.318 0.000 0.815 134 K HN 0.444 nan 8.250 nan 0.000 0.507 135 R N 1.070 121.507 120.500 -0.105 0.000 2.531 135 R HA 0.172 4.509 4.340 -0.004 0.000 0.260 135 R C 0.144 176.396 176.300 -0.081 0.000 1.144 135 R CA -0.295 55.754 56.100 -0.086 0.000 1.171 135 R CB 0.471 30.744 30.300 -0.045 0.000 1.199 135 R HN -0.185 nan 8.270 nan 0.000 0.594 136 K N 0.670 120.970 120.400 -0.166 0.000 2.950 136 K HA 0.226 4.543 4.320 -0.004 0.000 0.199 136 K C -0.980 175.326 176.600 -0.491 0.000 1.144 136 K CA 0.036 56.125 56.287 -0.330 0.000 0.983 136 K CB 0.559 32.807 32.500 -0.419 0.000 1.187 136 K HN 0.438 nan 8.250 nan 0.000 0.595 137 M N 4.007 123.403 119.600 -0.341 0.000 3.344 137 M HA 0.217 4.695 4.480 -0.004 0.000 0.224 137 M C -0.215 175.878 176.300 -0.345 0.000 1.164 137 M CA -0.548 54.506 55.300 -0.410 0.000 1.135 137 M CB 0.069 32.484 32.600 -0.308 0.000 1.228 137 M HN 0.539 nan 8.290 nan 0.000 0.586 138 Y N 0.365 120.490 120.300 -0.292 0.000 2.145 138 Y HA -0.256 4.291 4.550 -0.005 0.000 0.286 138 Y C 2.072 177.928 175.900 -0.073 0.000 1.145 138 Y CA 0.654 58.617 58.100 -0.229 0.000 1.148 138 Y CB 0.061 38.452 38.460 -0.115 0.000 0.981 138 Y HN 0.508 nan 8.280 nan 0.000 0.507 139 D N -0.862 119.604 120.400 0.110 0.000 2.149 139 D HA -0.181 4.457 4.640 -0.004 0.000 0.201 139 D C 1.735 178.132 176.300 0.161 0.000 0.972 139 D CA 1.067 55.142 54.000 0.126 0.000 0.835 139 D CB -0.321 40.570 40.800 0.151 0.000 0.966 139 D HN 0.338 nan 8.370 nan 0.000 0.476 140 Y N 1.268 121.554 120.300 -0.023 0.000 2.145 140 Y HA -0.244 4.303 4.550 -0.005 0.000 0.286 140 Y C 2.116 178.047 175.900 0.052 0.000 1.145 140 Y CA 1.019 59.140 58.100 0.035 0.000 1.148 140 Y CB -0.760 37.605 38.460 -0.157 0.000 0.981 140 Y HN -0.108 nan 8.280 nan 0.000 0.507 141 F N 0.339 120.180 119.950 -0.183 0.000 2.091 141 F HA -0.267 4.258 4.527 -0.002 0.000 0.299 141 F C 1.901 177.600 175.800 -0.167 0.000 1.103 141 F CA 1.994 59.840 58.000 -0.257 0.000 1.228 141 F CB -0.797 37.946 39.000 -0.429 0.000 0.984 141 F HN 0.052 nan 8.300 nan 0.000 0.477 142 L N -0.038 121.006 121.223 -0.298 0.000 2.141 142 L HA -0.092 4.245 4.340 -0.004 0.000 0.209 142 L C 2.807 179.537 176.870 -0.233 0.000 1.094 142 L CA 1.151 55.783 54.840 -0.346 0.000 0.763 142 L CB -1.563 40.425 42.059 -0.118 0.000 0.908 142 L HN 0.374 nan 8.230 nan 0.000 0.437 143 G N 0.199 108.926 108.800 -0.122 0.000 2.402 143 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.216 143 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.216 143 G C 1.638 176.476 174.900 -0.103 0.000 1.162 143 G CA 0.413 45.482 45.100 -0.052 0.000 0.777 143 G HN 0.209 nan 8.290 nan 0.000 0.539 144 L N 0.303 121.395 121.223 -0.218 0.000 2.046 144 L HA -0.024 4.313 4.340 -0.004 0.000 0.208 144 L C 2.853 179.658 176.870 -0.107 0.000 1.077 144 L CA 0.669 55.400 54.840 -0.182 0.000 0.747 144 L CB -0.361 41.520 42.059 -0.298 0.000 0.896 144 L HN 0.201 nan 8.230 nan 0.000 0.432 145 I N -0.196 120.239 120.570 -0.225 0.000 2.163 145 I HA -0.309 3.859 4.170 -0.004 0.000 0.243 145 I C 2.418 178.493 176.117 -0.070 0.000 1.085 145 I CA 1.572 62.770 61.300 -0.172 0.000 1.347 145 I CB -0.506 37.294 38.000 -0.333 0.000 1.044 145 I HN 0.320 nan 8.210 nan 0.000 0.408 146 E N 0.940 121.088 120.200 -0.086 0.000 2.118 146 E HA -0.175 4.173 4.350 -0.004 0.000 0.195 146 E C 2.301 178.919 176.600 0.029 0.000 0.992 146 E CA 1.236 57.617 56.400 -0.031 0.000 0.804 146 E CB -0.353 29.326 29.700 -0.034 0.000 0.741 146 E HN 0.630 nan 8.360 nan 0.000 0.458 147 G N 0.579 109.404 108.800 0.042 0.000 2.422 147 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.218 147 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.218 147 G C 1.675 176.679 174.900 0.174 0.000 1.140 147 G CA 0.715 45.873 45.100 0.096 0.000 0.775 147 G HN 0.145 nan 8.290 nan 0.000 0.545 148 S N 0.667 116.485 115.700 0.196 0.000 2.356 148 S HA -0.170 4.297 4.470 -0.004 0.000 0.223 148 S C 2.577 177.392 174.600 0.358 0.000 1.032 148 S CA 1.470 59.864 58.200 0.324 0.000 1.005 148 S CB -0.472 62.945 63.200 0.363 0.000 0.867 148 S HN 0.488 nan 8.310 nan 0.000 0.449 149 S N 1.694 117.513 115.700 0.199 0.000 2.369 149 S HA -0.276 4.191 4.470 -0.004 0.000 0.225 149 S C 1.928 176.634 174.600 0.177 0.000 1.043 149 S CA 2.074 60.364 58.200 0.151 0.000 1.074 149 S CB -0.462 62.763 63.200 0.043 0.000 0.962 149 S HN 0.523 nan 8.310 nan 0.000 0.433 150 K N -0.818 119.665 120.400 0.138 0.000 2.063 150 K HA -0.139 4.179 4.320 -0.004 0.000 0.208 150 K C 2.025 178.686 176.600 0.103 0.000 1.048 150 K CA 1.690 58.036 56.287 0.098 0.000 0.928 150 K CB -0.461 32.084 32.500 0.074 0.000 0.713 150 K HN 0.506 nan 8.250 nan 0.000 0.442 151 F N 0.355 120.313 119.950 0.013 0.000 2.075 151 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 151 F C 1.425 177.121 175.800 -0.173 0.000 1.113 151 F CA 1.540 59.475 58.000 -0.108 0.000 1.218 151 F CB -0.203 38.695 39.000 -0.170 0.000 0.984 151 F HN -0.040 nan 8.300 nan 0.000 0.472 152 F N 0.909 120.970 119.950 0.184 0.000 2.802 152 F HA 0.103 4.627 4.527 -0.004 0.000 0.300 152 F C 0.983 176.786 175.800 0.004 0.000 1.168 152 F CA 0.538 58.585 58.000 0.079 0.000 1.433 152 F CB -0.618 38.469 39.000 0.145 0.000 1.115 152 F HN -0.120 nan 8.300 nan 0.000 0.582 153 K N 1.121 121.589 120.400 0.113 0.000 3.077 153 K HA -0.242 4.076 4.320 -0.004 0.000 0.264 153 K C -0.734 175.927 176.600 0.101 0.000 1.008 153 K CA 0.645 56.968 56.287 0.061 0.000 0.740 153 K CB -1.781 30.715 32.500 -0.007 0.000 1.273 153 K HN 0.465 nan 8.250 nan 0.000 0.477 154 E N 1.078 121.363 120.200 0.141 0.000 2.210 154 E HA 0.157 4.505 4.350 -0.004 0.000 0.266 154 E C -0.588 176.057 176.600 0.074 0.000 0.883 154 E CA -0.723 55.755 56.400 0.130 0.000 0.761 154 E CB 1.821 31.637 29.700 0.194 0.000 1.156 154 E HN 0.238 nan 8.360 nan 0.000 0.412 155 E N 4.948 125.180 120.200 0.054 0.000 2.316 155 E HA 0.295 4.643 4.350 -0.004 0.000 0.275 155 E C -0.654 175.918 176.600 -0.047 0.000 1.029 155 E CA -0.269 56.136 56.400 0.010 0.000 0.871 155 E CB 0.527 30.239 29.700 0.020 0.000 1.022 155 E HN 0.512 nan 8.360 nan 0.000 0.418 156 I N 0.543 121.046 120.570 -0.112 0.000 2.969 156 I HA 0.554 4.721 4.170 -0.004 0.000 0.307 156 I C -0.770 175.264 176.117 -0.138 0.000 1.149 156 I CA -1.040 60.128 61.300 -0.220 0.000 1.008 156 I CB 2.298 40.051 38.000 -0.411 0.000 1.232 156 I HN 0.465 nan 8.210 nan 0.000 0.435 157 S N 2.340 117.960 115.700 -0.133 0.000 2.532 157 S HA 0.860 5.327 4.470 -0.004 0.000 0.301 157 S C -0.797 173.742 174.600 -0.101 0.000 1.083 157 S CA -0.677 57.469 58.200 -0.089 0.000 1.025 157 S CB 1.982 65.152 63.200 -0.049 0.000 1.056 157 S HN 0.583 nan 8.310 nan 0.000 0.494 158 V N 2.440 122.306 119.914 -0.081 0.000 2.444 158 V HA 0.539 4.656 4.120 -0.004 0.000 0.294 158 V C -0.484 175.582 176.094 -0.046 0.000 1.022 158 V CA -0.676 61.579 62.300 -0.076 0.000 0.850 158 V CB 1.159 32.923 31.823 -0.098 0.000 0.992 158 V HN 1.064 nan 8.190 nan 0.000 0.426 159 E N 2.730 122.912 120.200 -0.030 0.000 2.187 159 E HA 0.579 4.927 4.350 -0.004 0.000 0.268 159 E C -0.627 175.967 176.600 -0.010 0.000 0.896 159 E CA -0.803 55.587 56.400 -0.018 0.000 0.766 159 E CB 2.405 32.097 29.700 -0.012 0.000 1.142 159 E HN 0.652 nan 8.360 nan 0.000 0.408 160 E N 2.783 122.974 120.200 -0.015 0.000 2.299 160 E HA 0.043 4.391 4.350 -0.004 0.000 0.272 160 E C 0.041 176.631 176.600 -0.017 0.000 1.043 160 E CA -0.207 56.182 56.400 -0.017 0.000 0.895 160 E CB 1.103 30.780 29.700 -0.038 0.000 1.011 160 E HN 0.557 nan 8.360 nan 0.000 0.432 161 V N 4.514 124.421 119.914 -0.011 0.000 2.436 161 V HA -0.013 4.104 4.120 -0.004 0.000 0.240 161 V C 0.226 176.307 176.094 -0.021 0.000 1.040 161 V CA 1.188 63.482 62.300 -0.010 0.000 1.052 161 V CB -0.277 31.546 31.823 -0.000 0.000 0.707 161 V HN 0.791 nan 8.190 nan 0.000 0.469 162 E N 0.435 120.616 120.200 -0.031 0.000 2.390 162 E HA 0.633 4.981 4.350 -0.004 0.000 0.280 162 E C -1.020 175.535 176.600 -0.076 0.000 0.992 162 E CA -1.068 55.307 56.400 -0.042 0.000 0.790 162 E CB 2.093 31.778 29.700 -0.025 0.000 1.248 162 E HN 0.411 nan 8.360 nan 0.000 0.447 163 R N 0.321 120.771 120.500 -0.085 0.000 2.698 163 R HA 0.885 5.222 4.340 -0.004 0.000 0.275 163 R C -0.715 175.568 176.300 -0.029 0.000 1.001 163 R CA -0.627 55.398 56.100 -0.124 0.000 0.896 163 R CB 2.324 32.437 30.300 -0.312 0.000 1.218 163 R HN 0.782 nan 8.270 nan 0.000 0.462 164 G N 0.690 109.511 108.800 0.035 0.000 2.451 164 G HA2 0.308 4.266 3.960 -0.004 0.000 0.292 164 G HA3 0.308 4.266 3.960 -0.004 0.000 0.292 164 G C -1.913 173.056 174.900 0.115 0.000 1.427 164 G CA -0.779 44.363 45.100 0.070 0.000 0.792 164 G HN 0.649 nan 8.290 nan 0.000 0.498 165 E N -0.130 120.126 120.200 0.093 0.000 2.234 165 E HA 0.604 4.951 4.350 -0.004 0.000 0.266 165 E C -1.209 175.434 176.600 0.073 0.000 0.877 165 E CA -0.812 55.644 56.400 0.094 0.000 0.758 165 E CB 1.793 31.538 29.700 0.075 0.000 1.170 165 E HN 0.428 nan 8.360 nan 0.000 0.415 166 K N 4.057 124.512 120.400 0.092 0.000 2.601 166 K HA 0.205 4.522 4.320 -0.004 0.000 0.249 166 K C -1.176 175.501 176.600 0.128 0.000 0.966 166 K CA -0.215 56.123 56.287 0.084 0.000 0.827 166 K CB 1.005 33.542 32.500 0.063 0.000 1.178 166 K HN 0.766 nan 8.250 nan 0.000 0.437 167 D N 2.316 122.766 120.400 0.082 0.000 3.070 167 D HA -0.176 4.462 4.640 -0.004 0.000 0.210 167 D C 0.630 176.936 176.300 0.011 0.000 1.103 167 D CA 2.058 56.109 54.000 0.084 0.000 0.980 167 D CB -0.748 40.148 40.800 0.160 0.000 1.100 167 D HN 1.033 nan 8.370 nan 0.000 0.423 168 G N -1.602 107.174 108.800 -0.039 0.000 2.259 168 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.217 168 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.217 168 G C 0.173 174.916 174.900 -0.262 0.000 1.001 168 G CA -0.171 44.817 45.100 -0.187 0.000 0.627 168 G HN 0.343 nan 8.290 nan 0.000 0.501 169 F N 2.957 122.885 119.950 -0.037 0.000 2.424 169 F HA 0.609 5.133 4.527 -0.006 0.000 0.356 169 F C 0.982 176.769 175.800 -0.022 0.000 1.110 169 F CA -0.237 57.732 58.000 -0.051 0.000 1.161 169 F CB 1.664 40.627 39.000 -0.063 0.000 1.115 169 F HN -0.008 nan 8.300 nan 0.000 0.507 170 S N 4.344 120.127 115.700 0.140 0.000 2.545 170 S HA 0.566 5.033 4.470 -0.004 0.000 0.275 170 S C -0.079 174.655 174.600 0.224 0.000 1.299 170 S CA -0.703 57.612 58.200 0.192 0.000 1.048 170 S CB 0.821 64.118 63.200 0.160 0.000 0.938 170 S HN 0.514 nan 8.310 nan 0.000 0.496 171 R N 1.694 122.343 120.500 0.247 0.000 2.628 171 R HA 0.582 4.919 4.340 -0.004 0.000 0.288 171 R C -1.433 174.932 176.300 0.109 0.000 0.980 171 R CA -0.575 55.611 56.100 0.143 0.000 0.891 171 R CB 1.636 31.964 30.300 0.046 0.000 1.188 171 R HN 0.486 nan 8.270 nan 0.000 0.450 172 L N 2.834 124.098 121.223 0.068 0.000 2.446 172 L HA 0.426 4.764 4.340 -0.004 0.000 0.268 172 L C -1.169 175.678 176.870 -0.038 0.000 0.975 172 L CA -0.552 54.226 54.840 -0.104 0.000 0.848 172 L CB 1.519 43.396 42.059 -0.303 0.000 1.225 172 L HN 0.512 nan 8.230 nan 0.000 0.410 173 K N 4.806 125.195 120.400 -0.020 0.000 2.213 173 K HA 0.637 4.955 4.320 -0.004 0.000 0.270 173 K C -1.029 175.602 176.600 0.051 0.000 1.002 173 K CA -0.557 55.744 56.287 0.023 0.000 0.868 173 K CB 1.518 34.021 32.500 0.005 0.000 1.093 173 K HN 0.445 nan 8.250 nan 0.000 0.454 174 V N 1.095 121.073 119.914 0.107 0.000 2.864 174 V HA 0.630 4.747 4.120 -0.004 0.000 0.314 174 V C -0.821 175.312 176.094 0.064 0.000 1.073 174 V CA -1.199 61.155 62.300 0.089 0.000 0.956 174 V CB 1.704 33.606 31.823 0.132 0.000 1.023 174 V HN 0.840 nan 8.190 nan 0.000 0.435 175 R N 2.710 123.230 120.500 0.034 0.000 2.343 175 R HA 0.724 5.061 4.340 -0.004 0.000 0.320 175 R C -1.422 174.886 176.300 0.014 0.000 0.956 175 R CA -0.679 55.441 56.100 0.033 0.000 0.836 175 R CB 1.326 31.640 30.300 0.024 0.000 1.151 175 R HN 0.894 nan 8.270 nan 0.000 0.450 176 I N 4.531 125.117 120.570 0.028 0.000 2.354 176 I HA 0.288 4.456 4.170 -0.004 0.000 0.286 176 I C -0.216 175.900 176.117 -0.002 0.000 1.007 176 I CA -0.597 60.673 61.300 -0.050 0.000 1.167 176 I CB 1.675 39.613 38.000 -0.102 0.000 1.320 176 I HN 0.385 nan 8.210 nan 0.000 0.458 177 K N 6.484 126.853 120.400 -0.051 0.000 2.213 177 K HA 0.530 4.847 4.320 -0.004 0.000 0.270 177 K C -1.317 175.280 176.600 -0.005 0.000 1.002 177 K CA -0.495 55.836 56.287 0.073 0.000 0.868 177 K CB 0.916 33.448 32.500 0.053 0.000 1.093 177 K HN 0.244 nan 8.250 nan 0.000 0.454 178 F N 3.643 123.609 119.950 0.026 0.000 2.408 178 F HA 0.256 4.780 4.527 -0.005 0.000 0.344 178 F C 1.373 177.194 175.800 0.035 0.000 1.112 178 F CA -0.960 57.058 58.000 0.031 0.000 1.096 178 F CB 1.241 40.263 39.000 0.036 0.000 1.129 178 F HN 0.541 nan 8.300 nan 0.000 0.486 179 K N 2.078 122.578 120.400 0.167 0.000 2.020 179 K HA -0.155 4.162 4.320 -0.004 0.000 0.212 179 K C 0.002 176.680 176.600 0.132 0.000 1.050 179 K CA 1.373 57.729 56.287 0.115 0.000 0.929 179 K CB -0.381 32.167 32.500 0.079 0.000 0.714 179 K HN 0.669 nan 8.250 nan 0.000 0.443 180 N N 1.747 120.539 118.700 0.153 0.000 2.455 180 N HA 0.217 4.955 4.740 -0.004 0.000 0.280 180 N C -2.540 173.053 175.510 0.137 0.000 1.055 180 N CA -1.468 51.657 53.050 0.124 0.000 0.961 180 N CB 0.827 39.367 38.487 0.088 0.000 1.121 180 N HN -0.035 nan 8.380 nan 0.000 0.476 181 P HA 0.043 nan 4.420 nan 0.000 0.271 181 P C 0.811 178.149 177.300 0.064 0.000 1.233 181 P CA -0.354 62.840 63.100 0.155 0.000 0.789 181 P CB 1.054 32.939 31.700 0.307 0.000 0.951 182 V N 0.677 120.614 119.914 0.039 0.000 3.125 182 V HA 0.040 4.158 4.120 -0.004 0.000 0.249 182 V C 0.790 176.898 176.094 0.024 0.000 1.113 182 V CA 0.528 62.760 62.300 -0.113 0.000 1.106 182 V CB -0.734 30.925 31.823 -0.273 0.000 0.768 182 V HN 0.456 nan 8.190 nan 0.000 0.468 183 F N 1.803 121.698 119.950 -0.091 0.000 2.406 183 F HA 0.627 5.152 4.527 -0.004 0.000 0.327 183 F C 0.268 176.041 175.800 -0.044 0.000 1.153 183 F CA -1.110 56.853 58.000 -0.061 0.000 1.218 183 F CB -0.244 38.731 39.000 -0.042 0.000 1.215 183 F HN 0.046 nan 8.300 nan 0.000 0.570 184 E N 1.810 121.857 120.200 -0.255 0.000 2.223 184 E HA 0.483 4.830 4.350 -0.004 0.000 0.282 184 E C -0.592 175.737 176.600 -0.453 0.000 1.046 184 E CA 0.031 56.237 56.400 -0.323 0.000 0.857 184 E CB -0.850 28.780 29.700 -0.117 0.000 1.055 184 E HN 1.074 nan 8.360 nan 0.000 0.409 185 Y N 0.000 120.010 120.300 -0.484 0.000 2.660 185 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 185 Y CA 0.000 57.907 58.100 -0.322 0.000 1.940 185 Y CB 0.000 38.270 38.460 -0.317 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758