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 2yy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVVLRLGHR PEXDKRVTTH VALTARAFGA DGIIIASEED EKVKESVEDV DATA SEQUENCE VKRWGGPFFI EFNRNWRKVM KEFTGVKVHL TMYGLHVDDV IEELKEKLKK DATA SEQUENCE GEDFMIIVGA EKVPREVYEL ADYNVAIGNQ PHSEVAALAV LLDRLLEGKG DATA SEQUENCE LKKEFKGAKI KIVPQARGKK VVEVQ 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 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.410 55.300 0.183 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 I N 4.080 124.756 120.570 0.176 0.000 2.436 2 I HA 0.722 4.892 4.170 -0.001 0.000 0.289 2 I C -0.790 175.391 176.117 0.107 0.000 1.010 2 I CA -0.597 60.802 61.300 0.166 0.000 1.098 2 I CB 1.795 39.848 38.000 0.088 0.000 1.266 2 I HN 0.439 nan 8.210 nan 0.000 0.434 3 V N 6.984 126.943 119.914 0.074 0.000 2.962 3 V HA 0.737 4.856 4.120 -0.001 0.000 0.313 3 V C -1.383 174.677 176.094 -0.056 0.000 1.099 3 V CA -0.775 61.517 62.300 -0.015 0.000 0.971 3 V CB 2.695 34.540 31.823 0.036 0.000 1.028 3 V HN 0.502 nan 8.190 nan 0.000 0.430 4 V N 6.602 126.476 119.914 -0.067 0.000 2.628 4 V HA 0.719 4.839 4.120 -0.001 0.000 0.306 4 V C -1.246 174.806 176.094 -0.070 0.000 1.045 4 V CA -0.678 61.589 62.300 -0.056 0.000 0.905 4 V CB 1.739 33.550 31.823 -0.019 0.000 0.997 4 V HN 0.916 nan 8.190 nan 0.000 0.436 5 L N 6.972 128.153 121.223 -0.070 0.000 2.298 5 L HA 0.657 4.997 4.340 -0.001 0.000 0.284 5 L C -0.311 176.524 176.870 -0.058 0.000 1.013 5 L CA -0.176 54.629 54.840 -0.059 0.000 0.824 5 L CB 1.178 43.205 42.059 -0.053 0.000 1.221 5 L HN 0.723 nan 8.230 nan 0.000 0.418 6 R N 6.011 126.472 120.500 -0.065 0.000 2.215 6 R HA 0.516 4.856 4.340 -0.001 0.000 0.336 6 R C -1.289 174.982 176.300 -0.048 0.000 0.996 6 R CA -0.426 55.636 56.100 -0.063 0.000 0.847 6 R CB 0.397 30.645 30.300 -0.086 0.000 1.127 6 R HN 0.766 nan 8.270 nan 0.000 0.465 7 L N 1.384 122.564 121.223 -0.070 0.000 2.358 7 L HA 0.469 4.809 4.340 -0.001 0.000 0.268 7 L C 1.408 178.250 176.870 -0.047 0.000 1.032 7 L CA -0.397 54.380 54.840 -0.105 0.000 0.805 7 L CB 1.403 43.300 42.059 -0.270 0.000 1.253 7 L HN 0.866 nan 8.230 nan 0.000 0.452 8 G N -0.193 108.580 108.800 -0.044 0.000 2.184 8 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 8 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 8 G C 0.159 175.091 174.900 0.053 0.000 0.975 8 G CA 0.529 45.624 45.100 -0.007 0.000 0.642 8 G HN 0.855 nan 8.290 nan 0.000 0.536 9 H N 1.691 120.766 119.070 0.008 0.000 3.046 9 H HA 0.473 5.028 4.556 -0.002 0.000 0.303 9 H C 1.018 176.380 175.328 0.057 0.000 1.002 9 H CA 0.456 56.527 56.048 0.038 0.000 1.460 9 H CB 0.357 30.159 29.762 0.066 0.000 1.493 9 H HN 0.572 nan 8.280 nan 0.000 0.559 10 R N 4.760 124.976 120.500 -0.474 0.000 2.435 10 R HA 0.280 4.619 4.340 -0.001 0.000 0.308 10 R C -2.688 173.289 176.300 -0.537 0.000 0.975 10 R CA -2.068 53.812 56.100 -0.368 0.000 0.867 10 R CB 1.248 31.457 30.300 -0.151 0.000 1.171 10 R HN 0.415 nan 8.270 nan 0.000 0.470 11 P HA -0.237 nan 4.420 nan 0.000 0.223 11 P C -0.460 176.790 177.300 -0.083 0.000 1.140 11 P CA 1.416 64.389 63.100 -0.212 0.000 0.783 11 P CB 0.233 31.900 31.700 -0.055 0.000 0.759 15 K N -0.290 120.254 120.400 0.240 0.000 10.859 15 K HA -0.408 3.912 4.320 -0.001 0.000 0.526 15 K C 1.794 178.456 176.600 0.103 0.000 0.383 15 K CA 2.613 59.044 56.287 0.240 0.000 1.942 15 K CB -0.657 31.931 32.500 0.147 0.000 0.770 15 K HN 0.149 nan 8.250 nan 0.000 1.211 16 R N 1.074 121.587 120.500 0.021 0.000 2.066 16 R HA -0.043 4.297 4.340 -0.001 0.000 0.232 16 R C 2.102 178.280 176.300 -0.203 0.000 1.131 16 R CA 2.006 58.062 56.100 -0.073 0.000 0.955 16 R CB -0.539 29.686 30.300 -0.125 0.000 0.851 16 R HN 0.331 nan 8.270 nan 0.000 0.432 17 V N 0.365 120.174 119.914 -0.175 0.000 2.343 17 V HA -0.202 3.918 4.120 -0.001 0.000 0.247 17 V C 1.592 177.678 176.094 -0.013 0.000 1.051 17 V CA 2.615 64.819 62.300 -0.160 0.000 1.036 17 V CB -0.444 31.332 31.823 -0.077 0.000 0.654 17 V HN 0.612 nan 8.190 nan 0.000 0.451 18 T N -0.326 114.243 114.554 0.026 0.000 2.788 18 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 18 T C 1.798 176.498 174.700 0.000 0.000 1.044 18 T CA 2.106 64.206 62.100 -0.001 0.000 1.139 18 T CB -0.434 68.380 68.868 -0.090 0.000 0.867 18 T HN 0.620 nan 8.240 nan 0.000 0.454 19 T N 0.830 115.414 114.554 0.051 0.000 2.867 19 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 19 T C 1.650 176.438 174.700 0.148 0.000 1.057 19 T CA 0.890 63.046 62.100 0.094 0.000 1.136 19 T CB -0.287 68.658 68.868 0.128 0.000 0.874 19 T HN 0.610 nan 8.240 nan 0.000 0.466 20 H N 0.003 119.058 119.070 -0.025 0.000 2.357 20 H HA -0.013 4.541 4.556 -0.003 0.000 0.301 20 H C 2.624 177.927 175.328 -0.041 0.000 1.082 20 H CA 1.340 57.366 56.048 -0.036 0.000 1.342 20 H CB -0.127 29.618 29.762 -0.029 0.000 1.389 20 H HN 0.217 nan 8.280 nan 0.000 0.511 21 V N 0.872 120.842 119.914 0.093 0.000 2.594 21 V HA -0.179 3.941 4.120 -0.001 0.000 0.253 21 V C 2.293 178.395 176.094 0.014 0.000 1.069 21 V CA 1.656 63.972 62.300 0.026 0.000 1.082 21 V CB -0.715 31.110 31.823 0.004 0.000 0.680 21 V HN 0.425 nan 8.190 nan 0.000 0.469 22 A N 0.560 123.393 122.820 0.021 0.000 1.854 22 A HA 0.030 4.349 4.320 -0.001 0.000 0.214 22 A C 2.166 179.711 177.584 -0.066 0.000 1.192 22 A CA 1.848 53.912 52.037 0.046 0.000 0.611 22 A CB -0.678 18.361 19.000 0.066 0.000 0.832 22 A HN 0.588 nan 8.150 nan 0.000 0.442 23 L N -0.468 120.688 121.223 -0.112 0.000 2.191 23 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 23 L C 2.587 179.336 176.870 -0.203 0.000 1.103 23 L CA 1.615 56.315 54.840 -0.234 0.000 0.769 23 L CB -1.074 40.839 42.059 -0.244 0.000 0.908 23 L HN 0.339 nan 8.230 nan 0.000 0.438 24 T N 0.033 114.538 114.554 -0.082 0.000 2.812 24 T HA -0.045 4.305 4.350 -0.001 0.000 0.264 24 T C 2.099 176.860 174.700 0.102 0.000 1.042 24 T CA 1.187 63.323 62.100 0.060 0.000 1.140 24 T CB -0.067 68.797 68.868 -0.006 0.000 0.870 24 T HN 0.429 nan 8.240 nan 0.000 0.445 25 A N 1.802 124.622 122.820 0.001 0.000 1.933 25 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 25 A C 2.266 179.814 177.584 -0.061 0.000 1.175 25 A CA 1.774 53.842 52.037 0.052 0.000 0.628 25 A CB -0.525 18.567 19.000 0.153 0.000 0.814 25 A HN 0.442 nan 8.150 nan 0.000 0.444 26 R N -0.342 119.826 120.500 -0.553 0.000 2.061 26 R HA -0.021 4.319 4.340 -0.001 0.000 0.230 26 R C 2.266 178.405 176.300 -0.268 0.000 1.140 26 R CA 1.458 56.969 56.100 -0.982 0.000 0.940 26 R CB -0.520 28.804 30.300 -1.627 0.000 0.839 26 R HN 0.354 nan 8.270 nan 0.000 0.429 27 A N -0.134 122.529 122.820 -0.262 0.000 2.076 27 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 27 A C 1.502 178.957 177.584 -0.214 0.000 1.160 27 A CA 1.024 52.947 52.037 -0.189 0.000 0.653 27 A CB -0.454 18.352 19.000 -0.324 0.000 0.801 27 A HN 0.452 nan 8.150 nan 0.000 0.455 28 F N -1.274 118.652 119.950 -0.040 0.000 2.693 28 F HA 0.378 4.909 4.527 0.006 0.000 0.303 28 F C 1.719 177.510 175.800 -0.015 0.000 1.097 28 F CA 0.727 58.710 58.000 -0.028 0.000 1.330 28 F CB 0.570 39.539 39.000 -0.052 0.000 1.067 28 F HN 0.346 nan 8.300 nan 0.000 0.565 29 G N -0.002 108.864 108.800 0.110 0.000 2.184 29 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.206 29 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.206 29 G C 0.296 175.259 174.900 0.106 0.000 0.995 29 G CA -0.297 44.842 45.100 0.065 0.000 0.651 29 G HN 0.542 nan 8.290 nan 0.000 0.511 30 A N 0.363 123.282 122.820 0.164 0.000 2.371 30 A HA 0.582 4.902 4.320 -0.001 0.000 0.257 30 A C 1.068 178.832 177.584 0.301 0.000 1.089 30 A CA 0.569 52.724 52.037 0.196 0.000 0.794 30 A CB 0.370 19.499 19.000 0.214 0.000 1.029 30 A HN 0.177 nan 8.150 nan 0.000 0.488 31 D N 0.864 121.331 120.400 0.112 0.000 2.317 31 D HA 0.230 4.869 4.640 -0.001 0.000 0.211 31 D C 0.854 176.785 176.300 -0.615 0.000 0.966 31 D CA 1.661 55.662 54.000 0.002 0.000 0.876 31 D CB 0.393 41.225 40.800 0.053 0.000 0.927 31 D HN 0.807 nan 8.370 nan 0.000 0.519 32 G N -0.049 108.157 108.800 -0.989 0.000 2.328 32 G HA2 0.452 4.411 3.960 -0.001 0.000 0.295 32 G HA3 0.452 4.411 3.960 -0.001 0.000 0.295 32 G C -1.762 172.460 174.900 -1.130 0.000 1.413 32 G CA -0.876 42.888 45.100 -2.227 0.000 0.817 32 G HN 0.017 nan 8.290 nan 0.000 0.546 33 I N -0.590 119.452 120.570 -0.881 0.000 2.934 33 I HA 0.643 4.812 4.170 -0.001 0.000 0.306 33 I C -0.715 175.345 176.117 -0.096 0.000 1.110 33 I CA -1.058 60.074 61.300 -0.280 0.000 1.019 33 I CB 2.671 40.583 38.000 -0.147 0.000 1.227 33 I HN 0.337 nan 8.210 nan 0.000 0.434 34 I N 4.650 125.174 120.570 -0.075 0.000 2.468 34 I HA 0.418 4.588 4.170 -0.001 0.000 0.285 34 I C -0.816 175.207 176.117 -0.156 0.000 1.039 34 I CA -0.351 60.910 61.300 -0.066 0.000 1.074 34 I CB 1.895 39.907 38.000 0.020 0.000 1.228 34 I HN 0.329 nan 8.210 nan 0.000 0.436 35 I N 5.654 126.023 120.570 -0.335 0.000 2.304 35 I HA 0.366 4.535 4.170 -0.001 0.000 0.291 35 I C 0.669 176.732 176.117 -0.090 0.000 1.018 35 I CA -0.416 60.678 61.300 -0.344 0.000 1.260 35 I CB 1.588 39.097 38.000 -0.817 0.000 1.390 35 I HN 0.619 nan 8.210 nan 0.000 0.475 36 A N 6.056 128.900 122.820 0.041 0.000 2.671 36 A HA 0.586 4.906 4.320 -0.001 0.000 0.306 36 A C 0.206 177.922 177.584 0.219 0.000 1.473 36 A CA 0.127 52.260 52.037 0.160 0.000 1.155 36 A CB -0.444 18.673 19.000 0.195 0.000 1.123 36 A HN 0.828 nan 8.150 nan 0.000 0.545 37 S N 1.047 116.917 115.700 0.282 0.000 2.701 37 S HA 0.247 4.716 4.470 -0.001 0.000 0.267 37 S C -1.168 173.640 174.600 0.346 0.000 1.034 37 S CA -1.052 57.328 58.200 0.301 0.000 0.867 37 S CB 0.237 63.652 63.200 0.358 0.000 1.123 37 S HN 0.462 nan 8.310 nan 0.000 0.470 38 E N 1.287 121.617 120.200 0.217 0.000 2.415 38 E HA 0.226 4.575 4.350 -0.001 0.000 0.262 38 E C -0.176 176.426 176.600 0.003 0.000 1.038 38 E CA 0.093 56.559 56.400 0.110 0.000 0.921 38 E CB 0.205 29.932 29.700 0.045 0.000 0.950 38 E HN 0.599 nan 8.360 nan 0.000 0.438 39 E N 1.580 121.612 120.200 -0.280 0.000 2.558 39 E HA -0.080 4.270 4.350 -0.001 0.000 0.255 39 E C -0.177 175.986 176.600 -0.728 0.000 0.968 39 E CA 0.606 56.378 56.400 -1.047 0.000 0.939 39 E CB 0.176 29.488 29.700 -0.648 0.000 0.921 39 E HN 0.186 nan 8.360 nan 0.000 0.477 40 D N 3.290 123.136 120.400 -0.923 0.000 2.485 40 D HA 0.034 4.673 4.640 -0.001 0.000 0.229 40 D C 0.677 176.887 176.300 -0.150 0.000 1.101 40 D CA -0.332 53.556 54.000 -0.186 0.000 0.906 40 D CB 0.576 41.529 40.800 0.256 0.000 1.019 40 D HN 0.383 nan 8.370 nan 0.000 0.516 41 E N 3.031 123.146 120.200 -0.142 0.000 2.136 41 E HA -0.265 4.085 4.350 -0.001 0.000 0.202 41 E C 1.593 178.205 176.600 0.019 0.000 1.019 41 E CA 1.395 57.758 56.400 -0.062 0.000 0.819 41 E CB 0.194 29.868 29.700 -0.044 0.000 0.739 41 E HN 0.271 nan 8.360 nan 0.000 0.458 42 K N 0.273 120.698 120.400 0.041 0.000 1.969 42 K HA -0.128 4.191 4.320 -0.001 0.000 0.216 42 K C 2.200 178.858 176.600 0.096 0.000 1.048 42 K CA 1.586 57.913 56.287 0.067 0.000 0.948 42 K CB -1.124 31.420 32.500 0.073 0.000 0.726 42 K HN 0.238 nan 8.250 nan 0.000 0.442 43 V N 1.943 121.937 119.914 0.133 0.000 2.332 43 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 43 V C 2.679 178.878 176.094 0.176 0.000 1.055 43 V CA 2.655 65.043 62.300 0.148 0.000 1.038 43 V CB -0.390 31.523 31.823 0.149 0.000 0.651 43 V HN 0.497 nan 8.190 nan 0.000 0.450 44 K N -0.412 120.126 120.400 0.230 0.000 2.001 44 K HA -0.244 4.075 4.320 -0.001 0.000 0.214 44 K C 2.131 178.824 176.600 0.155 0.000 1.050 44 K CA 2.252 58.687 56.287 0.246 0.000 0.934 44 K CB -0.355 32.266 32.500 0.202 0.000 0.718 44 K HN 0.603 nan 8.250 nan 0.000 0.443 45 E N 0.489 120.754 120.200 0.109 0.000 2.085 45 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 45 E C 2.200 178.855 176.600 0.091 0.000 0.994 45 E CA 1.349 57.802 56.400 0.088 0.000 0.801 45 E CB -0.218 29.520 29.700 0.064 0.000 0.743 45 E HN 0.315 nan 8.360 nan 0.000 0.453 46 S N 0.786 116.542 115.700 0.092 0.000 2.359 46 S HA -0.144 4.326 4.470 -0.001 0.000 0.223 46 S C 2.331 176.981 174.600 0.083 0.000 1.039 46 S CA 1.397 59.646 58.200 0.082 0.000 1.042 46 S CB -0.322 62.926 63.200 0.080 0.000 0.915 46 S HN 0.070 nan 8.310 nan 0.000 0.439 47 V N 2.338 122.313 119.914 0.102 0.000 2.270 47 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 47 V C 2.517 178.689 176.094 0.132 0.000 1.043 47 V CA 1.554 63.923 62.300 0.114 0.000 1.014 47 V CB -0.755 31.167 31.823 0.165 0.000 0.645 47 V HN 0.397 nan 8.190 nan 0.000 0.447 48 E N 0.423 120.707 120.200 0.140 0.000 2.086 48 E HA -0.301 4.049 4.350 -0.001 0.000 0.205 48 E C 1.970 178.638 176.600 0.114 0.000 1.027 48 E CA 1.972 58.451 56.400 0.131 0.000 0.830 48 E CB -0.638 29.131 29.700 0.115 0.000 0.751 48 E HN 0.616 nan 8.360 nan 0.000 0.456 49 D N 0.327 120.787 120.400 0.101 0.000 2.158 49 D HA -0.125 4.514 4.640 -0.001 0.000 0.197 49 D C 2.134 178.514 176.300 0.133 0.000 0.995 49 D CA 0.752 54.810 54.000 0.097 0.000 0.846 49 D CB -0.320 40.534 40.800 0.089 0.000 0.941 49 D HN 0.023 nan 8.370 nan 0.000 0.456 50 V N 0.788 120.787 119.914 0.141 0.000 2.307 50 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 50 V C 2.672 178.881 176.094 0.192 0.000 1.045 50 V CA 1.682 64.101 62.300 0.197 0.000 1.024 50 V CB -0.532 31.301 31.823 0.017 0.000 0.651 50 V HN 0.225 nan 8.190 nan 0.000 0.449 51 V N -0.311 119.678 119.914 0.124 0.000 2.515 51 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 51 V C 2.384 178.544 176.094 0.110 0.000 1.058 51 V CA 2.430 64.801 62.300 0.119 0.000 1.064 51 V CB -0.707 31.228 31.823 0.186 0.000 0.675 51 V HN 0.529 nan 8.190 nan 0.000 0.461 52 K N 0.562 121.022 120.400 0.101 0.000 2.002 52 K HA -0.132 4.188 4.320 -0.001 0.000 0.209 52 K C 2.438 179.049 176.600 0.017 0.000 1.048 52 K CA 1.934 58.258 56.287 0.062 0.000 0.930 52 K CB -0.379 32.157 32.500 0.059 0.000 0.714 52 K HN 0.441 nan 8.250 nan 0.000 0.438 53 R N -1.018 119.492 120.500 0.016 0.000 2.057 53 R HA -0.067 4.272 4.340 -0.001 0.000 0.229 53 R C 1.861 177.964 176.300 -0.329 0.000 1.136 53 R CA 1.766 57.775 56.100 -0.152 0.000 0.952 53 R CB -0.395 29.824 30.300 -0.134 0.000 0.848 53 R HN 0.346 nan 8.270 nan 0.000 0.430 54 W N 0.647 121.894 121.300 -0.089 0.000 3.290 54 W HA 0.269 4.931 4.660 0.002 0.000 0.287 54 W C 1.145 177.585 176.519 -0.131 0.000 1.288 54 W CA 0.638 57.900 57.345 -0.138 0.000 1.725 54 W CB -0.154 29.162 29.460 -0.240 0.000 1.103 54 W HN 0.363 nan 8.180 nan 0.000 0.670 55 G N 0.955 109.798 108.800 0.072 0.000 2.569 55 G HA2 0.144 4.103 3.960 -0.001 0.000 0.259 55 G HA3 0.144 4.103 3.960 -0.001 0.000 0.259 55 G C 0.530 175.537 174.900 0.178 0.000 1.263 55 G CA 0.283 45.449 45.100 0.109 0.000 0.928 55 G HN 1.137 nan 8.290 nan 0.000 0.572 56 G N -1.114 107.870 108.800 0.307 0.000 2.880 56 G HA2 0.260 4.220 3.960 -0.001 0.000 0.686 56 G HA3 0.260 4.220 3.960 -0.001 0.000 0.686 56 G C -1.647 173.467 174.900 0.358 0.000 1.505 56 G CA 0.580 45.968 45.100 0.481 0.000 1.057 56 G HN 1.369 nan 8.290 nan 0.000 0.599 57 P HA 0.541 nan 4.420 nan 0.000 0.281 57 P C -1.004 176.502 177.300 0.343 0.000 1.286 57 P CA 0.015 63.272 63.100 0.262 0.000 0.772 57 P CB 0.698 32.512 31.700 0.190 0.000 0.862 58 F N 6.154 126.180 119.950 0.126 0.000 2.630 58 F HA 0.442 4.968 4.527 -0.002 0.000 0.325 58 F C -1.526 174.310 175.800 0.060 0.000 1.184 58 F CA -1.173 56.844 58.000 0.028 0.000 1.011 58 F CB 1.140 40.149 39.000 0.016 0.000 1.268 58 F HN 0.194 nan 8.300 nan 0.000 0.480 59 F N 5.474 125.098 119.950 -0.543 0.000 2.483 59 F HA 0.932 5.459 4.527 0.000 0.000 0.329 59 F C -1.332 174.191 175.800 -0.461 0.000 1.064 59 F CA -1.389 56.408 58.000 -0.340 0.000 0.986 59 F CB 0.682 39.567 39.000 -0.191 0.000 1.218 59 F HN 0.172 nan 8.300 nan 0.000 0.484 60 I N 1.032 121.686 120.570 0.140 0.000 3.100 60 I HA 0.668 4.837 4.170 -0.001 0.000 0.312 60 I C -0.820 175.422 176.117 0.208 0.000 1.063 60 I CA -0.795 60.550 61.300 0.076 0.000 1.031 60 I CB 1.897 39.965 38.000 0.114 0.000 1.243 60 I HN 0.870 nan 8.210 nan 0.000 0.483 61 E N 1.365 121.592 120.200 0.045 0.000 2.649 61 E HA 0.396 4.745 4.350 -0.001 0.000 0.308 61 E C -2.128 174.419 176.600 -0.089 0.000 1.017 61 E CA -0.460 55.993 56.400 0.089 0.000 0.848 61 E CB 0.712 30.476 29.700 0.106 0.000 1.240 61 E HN 0.267 nan 8.360 nan 0.000 0.421 62 F N 3.299 123.285 119.950 0.060 0.000 2.458 62 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 62 F C 0.279 176.116 175.800 0.061 0.000 1.114 62 F CA -0.679 57.359 58.000 0.064 0.000 0.987 62 F CB 1.859 40.897 39.000 0.063 0.000 1.130 62 F HN 0.352 nan 8.300 nan 0.000 0.458 63 N N 2.749 121.573 118.700 0.206 0.000 2.747 63 N HA 0.059 4.798 4.740 -0.001 0.000 0.262 63 N C 0.625 176.231 175.510 0.161 0.000 1.261 63 N CA -0.425 52.717 53.050 0.152 0.000 0.809 63 N CB 0.920 39.468 38.487 0.102 0.000 1.450 63 N HN 0.608 nan 8.380 nan 0.000 0.560 64 R N 1.518 122.118 120.500 0.166 0.000 2.293 64 R HA -0.042 4.297 4.340 -0.001 0.000 0.219 64 R C 0.000 176.393 176.300 0.155 0.000 1.091 64 R CA 0.608 56.816 56.100 0.181 0.000 1.004 64 R CB -0.670 29.720 30.300 0.150 0.000 0.865 64 R HN 0.287 nan 8.270 nan 0.000 0.469 65 N N 2.387 121.130 118.700 0.070 0.000 3.034 65 N HA -0.006 4.734 4.740 -0.001 0.000 0.265 65 N C 0.917 176.392 175.510 -0.058 0.000 1.166 65 N CA -0.422 52.590 53.050 -0.064 0.000 1.081 65 N CB -0.003 38.440 38.487 -0.075 0.000 1.378 65 N HN 0.401 nan 8.380 nan 0.000 0.520 66 W N 2.956 124.266 121.300 0.016 0.000 2.392 66 W HA -0.088 4.575 4.660 0.005 0.000 0.279 66 W C 1.009 177.527 176.519 -0.001 0.000 1.225 66 W CA -0.047 57.299 57.345 0.002 0.000 1.233 66 W CB -0.577 28.878 29.460 -0.008 0.000 1.122 66 W HN 0.291 nan 8.180 nan 0.000 0.561 67 R N 1.274 121.351 120.500 -0.705 0.000 2.082 67 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 67 R C 2.413 178.600 176.300 -0.190 0.000 1.136 67 R CA 2.030 57.791 56.100 -0.565 0.000 0.935 67 R CB -0.576 29.266 30.300 -0.764 0.000 0.842 67 R HN 0.119 nan 8.270 nan 0.000 0.430 68 K N 0.422 120.720 120.400 -0.170 0.000 2.020 68 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 68 K C 2.172 178.775 176.600 0.005 0.000 1.050 68 K CA 1.761 58.008 56.287 -0.068 0.000 0.929 68 K CB -0.369 32.095 32.500 -0.059 0.000 0.714 68 K HN -0.002 nan 8.250 nan 0.000 0.443 69 V N 1.681 121.612 119.914 0.028 0.000 2.278 69 V HA -0.335 3.784 4.120 -0.001 0.000 0.251 69 V C 2.335 178.500 176.094 0.119 0.000 1.062 69 V CA 1.955 64.304 62.300 0.082 0.000 1.038 69 V CB -0.411 31.468 31.823 0.093 0.000 0.646 69 V HN 0.387 nan 8.190 nan 0.000 0.447 70 M N -1.086 118.585 119.600 0.118 0.000 2.132 70 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 70 M C 2.304 178.692 176.300 0.148 0.000 1.065 70 M CA 1.733 57.116 55.300 0.139 0.000 1.122 70 M CB -0.363 32.337 32.600 0.167 0.000 1.365 70 M HN 0.271 nan 8.290 nan 0.000 0.411 71 K N -0.256 120.196 120.400 0.087 0.000 2.062 71 K HA -0.126 4.193 4.320 -0.001 0.000 0.205 71 K C 1.883 178.527 176.600 0.073 0.000 1.051 71 K CA 0.779 57.103 56.287 0.062 0.000 0.941 71 K CB -0.190 32.316 32.500 0.011 0.000 0.719 71 K HN 0.212 nan 8.250 nan 0.000 0.440 72 E N 0.737 120.985 120.200 0.081 0.000 2.409 72 E HA -0.102 4.247 4.350 -0.001 0.000 0.198 72 E C -0.514 176.154 176.600 0.115 0.000 1.024 72 E CA 0.224 56.667 56.400 0.073 0.000 0.861 72 E CB 0.063 29.800 29.700 0.062 0.000 0.788 72 E HN 0.081 nan 8.360 nan 0.000 0.521 73 F N 1.348 121.307 119.950 0.015 0.000 2.421 73 F HA 0.056 4.583 4.527 0.000 0.000 0.358 73 F C 1.509 177.315 175.800 0.010 0.000 1.115 73 F CA 0.050 58.062 58.000 0.021 0.000 1.160 73 F CB 1.060 40.082 39.000 0.036 0.000 1.123 73 F HN -0.209 nan 8.300 nan 0.000 0.508 74 T N 1.756 115.991 114.554 -0.531 0.000 3.067 74 T HA 0.212 4.561 4.350 -0.001 0.000 0.261 74 T C 1.268 175.697 174.700 -0.451 0.000 1.110 74 T CA 0.396 62.270 62.100 -0.376 0.000 1.113 74 T CB -0.458 68.251 68.868 -0.264 0.000 0.917 74 T HN 0.603 nan 8.240 nan 0.000 0.499 75 G N 1.229 109.439 108.800 -0.983 0.000 2.486 75 G HA2 0.440 4.399 3.960 -0.001 0.000 0.272 75 G HA3 0.440 4.399 3.960 -0.001 0.000 0.272 75 G C -0.524 174.377 174.900 0.001 0.000 1.426 75 G CA -0.564 44.269 45.100 -0.446 0.000 1.058 75 G HN 0.332 nan 8.290 nan 0.000 0.531 76 V N 0.524 120.420 119.914 -0.029 0.000 2.498 76 V HA 0.262 4.382 4.120 -0.001 0.000 0.279 76 V C 0.138 176.238 176.094 0.011 0.000 1.048 76 V CA -0.123 62.074 62.300 -0.172 0.000 0.967 76 V CB 1.131 32.468 31.823 -0.809 0.000 0.988 76 V HN 0.506 nan 8.190 nan 0.000 0.473 77 K N 3.973 124.436 120.400 0.105 0.000 2.293 77 K HA 0.596 4.915 4.320 -0.001 0.000 0.267 77 K C -1.214 175.477 176.600 0.151 0.000 1.010 77 K CA -0.512 55.838 56.287 0.105 0.000 0.875 77 K CB 1.946 34.512 32.500 0.110 0.000 1.106 77 K HN 0.450 nan 8.250 nan 0.000 0.450 78 V N 3.473 123.471 119.914 0.141 0.000 2.334 78 V HA 0.092 4.212 4.120 -0.001 0.000 0.281 78 V C -0.583 175.592 176.094 0.135 0.000 1.016 78 V CA -0.854 61.549 62.300 0.173 0.000 0.832 78 V CB 0.698 32.623 31.823 0.170 0.000 0.999 78 V HN 0.678 nan 8.190 nan 0.000 0.439 79 H N 5.917 124.987 119.070 -0.000 0.000 2.690 79 H HA 0.450 5.010 4.556 0.007 0.000 0.289 79 H C -0.703 174.562 175.328 -0.105 0.000 1.089 79 H CA -0.962 55.028 56.048 -0.096 0.000 1.299 79 H CB 0.922 30.576 29.762 -0.179 0.000 1.405 79 H HN 0.409 nan 8.280 nan 0.000 0.463 80 L N 5.424 126.508 121.223 -0.232 0.000 2.485 80 L HA 0.242 4.581 4.340 -0.001 0.000 0.279 80 L C 0.424 176.981 176.870 -0.523 0.000 1.124 80 L CA 0.549 55.214 54.840 -0.292 0.000 0.888 80 L CB 0.119 42.084 42.059 -0.156 0.000 1.217 80 L HN 0.804 nan 8.230 nan 0.000 0.464 81 T N 3.623 117.872 114.554 -0.509 0.000 2.952 81 T HA 0.356 4.705 4.350 -0.001 0.000 0.305 81 T C 1.129 175.673 174.700 -0.260 0.000 1.064 81 T CA -0.641 61.199 62.100 -0.433 0.000 1.008 81 T CB 0.890 69.431 68.868 -0.545 0.000 1.078 81 T HN 0.588 nan 8.240 nan 0.000 0.459 82 M N 2.658 122.070 119.600 -0.313 0.000 2.446 82 M HA 0.042 4.521 4.480 -0.001 0.000 0.263 82 M C 0.426 176.538 176.300 -0.313 0.000 1.066 82 M CA 1.557 56.630 55.300 -0.379 0.000 1.087 82 M CB -0.626 31.666 32.600 -0.513 0.000 1.406 82 M HN 0.631 nan 8.290 nan 0.000 0.459 83 Y N 1.629 121.926 120.300 -0.006 0.000 2.490 83 Y HA 0.418 4.993 4.550 0.041 0.000 0.281 83 Y C 1.888 177.827 175.900 0.065 0.000 1.174 83 Y CA -0.093 58.036 58.100 0.049 0.000 1.295 83 Y CB -0.791 37.733 38.460 0.107 0.000 1.062 83 Y HN 0.265 nan 8.280 nan 0.000 0.522 84 G N 0.223 109.102 108.800 0.132 0.000 2.611 84 G HA2 0.351 4.311 3.960 -0.001 0.000 0.273 84 G HA3 0.351 4.311 3.960 -0.001 0.000 0.273 84 G C -0.286 174.663 174.900 0.080 0.000 1.305 84 G CA -0.685 44.475 45.100 0.101 0.000 1.010 84 G HN 0.098 nan 8.290 nan 0.000 0.509 85 L N 0.209 121.488 121.223 0.092 0.000 2.417 85 L HA 0.165 4.504 4.340 -0.001 0.000 0.268 85 L C 0.936 177.860 176.870 0.091 0.000 1.158 85 L CA -0.839 54.064 54.840 0.106 0.000 0.819 85 L CB 0.689 42.822 42.059 0.124 0.000 1.112 85 L HN 0.509 nan 8.230 nan 0.000 0.458 86 H N 1.691 120.779 119.070 0.031 0.000 2.964 86 H HA -0.054 4.496 4.556 -0.010 0.000 0.328 86 H C 0.893 176.229 175.328 0.013 0.000 1.030 86 H CA 0.438 56.495 56.048 0.016 0.000 1.445 86 H CB 1.577 31.347 29.762 0.013 0.000 1.449 86 H HN 0.519 nan 8.280 nan 0.000 0.581 87 V N 5.253 125.157 119.914 -0.016 0.000 2.317 87 V HA -0.316 3.803 4.120 -0.001 0.000 0.251 87 V C 1.535 177.732 176.094 0.170 0.000 1.065 87 V CA 2.620 64.953 62.300 0.055 0.000 1.049 87 V CB -0.192 31.607 31.823 -0.040 0.000 0.651 87 V HN 0.777 nan 8.190 nan 0.000 0.450 88 D N -0.176 120.443 120.400 0.364 0.000 2.182 88 D HA -0.164 4.476 4.640 -0.001 0.000 0.201 88 D C 1.851 178.201 176.300 0.082 0.000 0.986 88 D CA 1.700 55.791 54.000 0.151 0.000 0.847 88 D CB -0.383 40.436 40.800 0.031 0.000 0.942 88 D HN 0.569 nan 8.370 nan 0.000 0.467 89 D N -0.578 119.886 120.400 0.107 0.000 2.144 89 D HA -0.099 4.540 4.640 -0.001 0.000 0.200 89 D C 2.038 178.376 176.300 0.064 0.000 0.978 89 D CA 0.783 54.826 54.000 0.072 0.000 0.833 89 D CB 0.205 41.059 40.800 0.090 0.000 0.961 89 D HN 0.284 nan 8.370 nan 0.000 0.470 90 V N -1.860 118.089 119.914 0.059 0.000 3.528 90 V HA 0.232 4.351 4.120 -0.001 0.000 0.294 90 V C 1.833 177.910 176.094 -0.028 0.000 1.404 90 V CA -0.253 62.057 62.300 0.017 0.000 1.065 90 V CB 0.018 31.844 31.823 0.005 0.000 0.904 90 V HN -0.082 nan 8.190 nan 0.000 0.435 91 I N 1.576 122.144 120.570 -0.002 0.000 2.179 91 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 91 I C 2.492 178.599 176.117 -0.017 0.000 1.088 91 I CA 1.840 63.130 61.300 -0.017 0.000 1.357 91 I CB -0.218 37.781 38.000 -0.001 0.000 1.051 91 I HN 0.262 nan 8.210 nan 0.000 0.409 92 E N 0.252 120.451 120.200 -0.002 0.000 2.118 92 E HA -0.297 4.052 4.350 -0.001 0.000 0.195 92 E C 2.086 178.692 176.600 0.010 0.000 0.992 92 E CA 1.439 57.842 56.400 0.004 0.000 0.804 92 E CB -0.369 29.338 29.700 0.011 0.000 0.741 92 E HN 0.691 nan 8.360 nan 0.000 0.458 93 E N 0.585 120.789 120.200 0.007 0.000 2.047 93 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 93 E C 2.289 178.899 176.600 0.017 0.000 0.987 93 E CA 0.619 57.031 56.400 0.020 0.000 0.799 93 E CB -0.034 29.681 29.700 0.026 0.000 0.752 93 E HN 0.163 nan 8.360 nan 0.000 0.449 94 L N 0.644 121.850 121.223 -0.029 0.000 2.042 94 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 94 L C 2.659 179.603 176.870 0.123 0.000 1.076 94 L CA 1.421 56.309 54.840 0.080 0.000 0.749 94 L CB -0.472 41.612 42.059 0.042 0.000 0.893 94 L HN 0.097 nan 8.230 nan 0.000 0.432 95 K N 0.400 120.805 120.400 0.009 0.000 2.097 95 K HA -0.228 4.091 4.320 -0.001 0.000 0.206 95 K C 1.989 178.605 176.600 0.027 0.000 1.049 95 K CA 1.822 58.095 56.287 -0.025 0.000 0.933 95 K CB -0.145 32.336 32.500 -0.033 0.000 0.717 95 K HN 0.440 nan 8.250 nan 0.000 0.442 96 E N 1.527 121.758 120.200 0.050 0.000 2.153 96 E HA -0.190 4.159 4.350 -0.001 0.000 0.194 96 E C 1.557 178.215 176.600 0.097 0.000 0.988 96 E CA 1.438 57.874 56.400 0.060 0.000 0.811 96 E CB 0.021 29.754 29.700 0.056 0.000 0.746 96 E HN 0.153 nan 8.360 nan 0.000 0.466 97 K N 0.241 120.736 120.400 0.159 0.000 2.076 97 K HA 0.023 4.342 4.320 -0.001 0.000 0.204 97 K C 2.133 178.909 176.600 0.293 0.000 1.051 97 K CA 0.780 57.197 56.287 0.218 0.000 0.949 97 K CB -0.242 32.408 32.500 0.250 0.000 0.726 97 K HN 0.176 nan 8.250 nan 0.000 0.443 98 L N 2.288 123.698 121.223 0.311 0.000 2.017 98 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 98 L C 1.671 178.588 176.870 0.078 0.000 1.073 98 L CA 1.972 56.899 54.840 0.146 0.000 0.745 98 L CB -0.490 41.408 42.059 -0.268 0.000 0.894 98 L HN 0.108 nan 8.230 nan 0.000 0.432 99 K N 0.293 120.722 120.400 0.047 0.000 2.209 99 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 99 K C 1.600 178.228 176.600 0.047 0.000 1.048 99 K CA 1.705 58.010 56.287 0.031 0.000 0.940 99 K CB -0.080 32.431 32.500 0.019 0.000 0.729 99 K HN 0.493 nan 8.250 nan 0.000 0.451 100 K N -0.649 119.792 120.400 0.069 0.000 2.437 100 K HA 0.129 4.449 4.320 -0.001 0.000 0.198 100 K C 0.715 177.354 176.600 0.066 0.000 1.024 100 K CA 0.563 56.886 56.287 0.060 0.000 1.148 100 K CB 0.626 33.161 32.500 0.059 0.000 0.860 100 K HN 0.117 nan 8.250 nan 0.000 0.515 101 G N 0.711 109.561 108.800 0.083 0.000 2.195 101 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.224 101 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.224 101 G C -0.506 174.463 174.900 0.115 0.000 0.990 101 G CA -0.188 44.963 45.100 0.084 0.000 0.639 101 G HN 0.461 nan 8.290 nan 0.000 0.514 102 E N 1.631 121.927 120.200 0.160 0.000 2.376 102 E HA 0.294 4.643 4.350 -0.001 0.000 0.266 102 E C -0.383 176.399 176.600 0.304 0.000 1.009 102 E CA -0.311 56.190 56.400 0.168 0.000 0.902 102 E CB 0.512 30.291 29.700 0.131 0.000 0.972 102 E HN 0.277 nan 8.360 nan 0.000 0.439 103 D N 2.201 122.727 120.400 0.211 0.000 2.345 103 D HA 0.150 4.790 4.640 -0.001 0.000 0.247 103 D C -0.560 176.070 176.300 0.550 0.000 1.108 103 D CA 0.426 54.641 54.000 0.359 0.000 0.894 103 D CB 0.467 41.405 40.800 0.231 0.000 1.203 103 D HN 0.160 nan 8.370 nan 0.000 0.430 104 F N 0.809 120.960 119.950 0.335 0.000 2.538 104 F HA 0.464 4.989 4.527 -0.004 0.000 0.325 104 F C 0.398 176.272 175.800 0.123 0.000 1.066 104 F CA -0.936 57.231 58.000 0.278 0.000 0.946 104 F CB 1.585 40.662 39.000 0.128 0.000 1.199 104 F HN 0.024 nan 8.300 nan 0.000 0.473 105 M N 4.655 124.288 119.600 0.056 0.000 2.213 105 M HA 0.519 4.998 4.480 -0.001 0.000 0.286 105 M C -2.119 174.138 176.300 -0.070 0.000 1.008 105 M CA -0.494 54.627 55.300 -0.297 0.000 0.937 105 M CB 1.029 33.033 32.600 -0.993 0.000 1.600 105 M HN 0.309 nan 8.290 nan 0.000 0.450 106 I N 6.193 126.749 120.570 -0.025 0.000 2.321 106 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 106 I C -0.552 175.553 176.117 -0.020 0.000 0.998 106 I CA -0.617 60.691 61.300 0.014 0.000 1.227 106 I CB 0.977 38.993 38.000 0.027 0.000 1.368 106 I HN 0.640 nan 8.210 nan 0.000 0.466 107 I N 7.343 127.916 120.570 0.005 0.000 2.377 107 I HA 0.568 4.737 4.170 -0.001 0.000 0.293 107 I C 0.132 176.271 176.117 0.037 0.000 0.987 107 I CA -0.687 60.612 61.300 -0.001 0.000 1.185 107 I CB 1.780 39.767 38.000 -0.022 0.000 1.341 107 I HN 0.390 nan 8.210 nan 0.000 0.455 108 V N 1.823 121.730 119.914 -0.011 0.000 2.971 108 V HA 1.048 5.168 4.120 -0.001 0.000 0.309 108 V C -0.185 175.884 176.094 -0.041 0.000 1.130 108 V CA -0.443 61.846 62.300 -0.018 0.000 0.964 108 V CB 1.210 33.011 31.823 -0.037 0.000 1.029 108 V HN 0.849 nan 8.190 nan 0.000 0.427 109 G N 0.671 109.450 108.800 -0.035 0.000 3.075 109 G HA2 0.949 4.909 3.960 -0.001 0.000 0.253 109 G HA3 0.949 4.909 3.960 -0.001 0.000 0.253 109 G C -0.223 174.660 174.900 -0.028 0.000 1.353 109 G CA -0.229 44.839 45.100 -0.052 0.000 1.051 109 G HN 1.464 nan 8.290 nan 0.000 0.553 110 A N -1.356 121.451 122.820 -0.022 0.000 3.934 110 A HA 0.735 5.054 4.320 -0.001 0.000 0.163 110 A C -0.161 177.419 177.584 -0.007 0.000 1.103 110 A CA -0.279 51.754 52.037 -0.006 0.000 1.170 110 A CB 0.101 19.105 19.000 0.007 0.000 1.564 110 A HN 0.382 nan 8.150 nan 0.000 0.705 111 E N 1.231 121.429 120.200 -0.003 0.000 2.104 111 E HA 0.333 4.682 4.350 -0.001 0.000 0.278 111 E C -1.085 175.521 176.600 0.010 0.000 1.127 111 E CA 0.115 56.517 56.400 0.003 0.000 0.897 111 E CB 0.517 30.218 29.700 0.002 0.000 1.043 111 E HN 0.482 nan 8.360 nan 0.000 0.410 112 K N 0.718 121.135 120.400 0.027 0.000 6.165 112 K HA -0.147 4.173 4.320 -0.001 0.000 0.850 112 K C -1.755 174.863 176.600 0.029 0.000 2.178 112 K CA 0.094 56.407 56.287 0.044 0.000 1.624 112 K CB -0.969 31.550 32.500 0.033 0.000 2.431 112 K HN 0.298 nan 8.250 nan 0.000 0.245 113 V N 7.205 127.161 119.914 0.070 0.000 2.483 113 V HA 0.822 4.942 4.120 -0.001 0.000 0.295 113 V C -1.813 174.326 176.094 0.075 0.000 1.035 113 V CA -1.638 60.679 62.300 0.028 0.000 0.896 113 V CB 1.519 33.376 31.823 0.057 0.000 0.986 113 V HN 0.810 nan 8.190 nan 0.000 0.447 114 P HA 0.252 nan 4.420 nan 0.000 0.271 114 P C 0.307 177.685 177.300 0.131 0.000 1.218 114 P CA -0.372 62.755 63.100 0.045 0.000 0.780 114 P CB 0.656 32.384 31.700 0.046 0.000 0.901 115 R N 1.523 122.090 120.500 0.112 0.000 2.139 115 R HA -0.153 4.186 4.340 -0.001 0.000 0.243 115 R C 1.747 178.164 176.300 0.195 0.000 1.145 115 R CA 1.162 57.326 56.100 0.106 0.000 0.976 115 R CB -0.773 29.527 30.300 0.000 0.000 0.866 115 R HN 0.577 nan 8.270 nan 0.000 0.449 116 E N 0.715 121.034 120.200 0.199 0.000 2.085 116 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 116 E C 2.056 178.790 176.600 0.223 0.000 0.994 116 E CA 1.733 58.284 56.400 0.252 0.000 0.801 116 E CB -0.126 29.838 29.700 0.440 0.000 0.743 116 E HN 0.308 nan 8.360 nan 0.000 0.453 117 V N -1.237 118.721 119.914 0.073 0.000 2.490 117 V HA -0.235 3.884 4.120 -0.001 0.000 0.250 117 V C 1.971 177.940 176.094 -0.208 0.000 1.061 117 V CA 1.479 63.669 62.300 -0.184 0.000 1.064 117 V CB -1.070 30.360 31.823 -0.656 0.000 0.670 117 V HN 0.126 nan 8.190 nan 0.000 0.461 118 Y N 1.602 121.833 120.300 -0.115 0.000 2.314 118 Y HA 0.027 4.572 4.550 -0.009 0.000 0.293 118 Y C 2.675 178.597 175.900 0.037 0.000 1.129 118 Y CA 1.888 60.010 58.100 0.035 0.000 1.201 118 Y CB -0.231 38.276 38.460 0.079 0.000 0.999 118 Y HN 0.370 nan 8.280 nan 0.000 0.541 119 E N -1.027 119.285 120.200 0.187 0.000 2.250 119 E HA -0.079 4.271 4.350 -0.001 0.000 0.192 119 E C 1.571 178.220 176.600 0.082 0.000 0.986 119 E CA 0.372 56.842 56.400 0.116 0.000 0.849 119 E CB -0.042 29.716 29.700 0.097 0.000 0.797 119 E HN 0.243 nan 8.360 nan 0.000 0.482 120 L N 0.820 122.096 121.223 0.089 0.000 2.270 120 L HA 0.120 4.459 4.340 -0.001 0.000 0.210 120 L C 0.919 177.822 176.870 0.056 0.000 1.104 120 L CA 0.489 55.376 54.840 0.078 0.000 0.804 120 L CB -0.554 41.581 42.059 0.128 0.000 0.937 120 L HN -0.083 nan 8.230 nan 0.000 0.450 121 A N -0.674 122.171 122.820 0.042 0.000 2.388 121 A HA 0.149 4.468 4.320 -0.001 0.000 0.257 121 A C 0.930 178.527 177.584 0.022 0.000 1.095 121 A CA -0.285 51.782 52.037 0.049 0.000 0.791 121 A CB 0.105 19.148 19.000 0.070 0.000 1.029 121 A HN 0.279 nan 8.150 nan 0.000 0.489 122 D N -0.168 120.234 120.400 0.002 0.000 2.234 122 D HA 0.017 4.657 4.640 -0.001 0.000 0.205 122 D C -0.620 175.442 176.300 -0.398 0.000 0.962 122 D CA 1.836 55.724 54.000 -0.187 0.000 0.855 122 D CB 0.038 40.742 40.800 -0.160 0.000 0.951 122 D HN 0.612 nan 8.370 nan 0.000 0.500 123 Y N -0.195 120.133 120.300 0.048 0.000 2.470 123 Y HA 0.301 4.849 4.550 -0.003 0.000 0.341 123 Y C -0.147 175.795 175.900 0.069 0.000 1.021 123 Y CA -1.039 57.096 58.100 0.058 0.000 1.025 123 Y CB 1.484 39.975 38.460 0.052 0.000 1.266 123 Y HN -0.324 nan 8.280 nan 0.000 0.448 124 N N 2.653 121.487 118.700 0.223 0.000 2.511 124 N HA 0.465 5.204 4.740 -0.001 0.000 0.249 124 N C -1.455 174.104 175.510 0.082 0.000 0.971 124 N CA -0.261 52.863 53.050 0.124 0.000 0.938 124 N CB 2.133 40.731 38.487 0.185 0.000 1.131 124 N HN 0.282 nan 8.380 nan 0.000 0.505 125 V N 0.943 120.855 119.914 -0.004 0.000 2.555 125 V HA 0.705 4.825 4.120 -0.001 0.000 0.302 125 V C 0.110 176.137 176.094 -0.112 0.000 1.038 125 V CA -1.024 61.261 62.300 -0.026 0.000 0.887 125 V CB 1.605 33.421 31.823 -0.011 0.000 0.991 125 V HN 0.639 nan 8.190 nan 0.000 0.434 126 A N 5.131 127.881 122.820 -0.116 0.000 2.304 126 A HA 0.759 5.079 4.320 -0.001 0.000 0.323 126 A C -0.302 177.120 177.584 -0.270 0.000 1.195 126 A CA -0.505 51.419 52.037 -0.188 0.000 0.826 126 A CB 0.550 19.454 19.000 -0.159 0.000 1.184 126 A HN 0.660 nan 8.150 nan 0.000 0.496 127 I N 3.005 123.448 120.570 -0.212 0.000 2.204 127 I HA 0.349 4.519 4.170 -0.001 0.000 0.285 127 I C 1.064 177.098 176.117 -0.138 0.000 1.112 127 I CA 0.823 62.026 61.300 -0.162 0.000 1.502 127 I CB -1.532 36.473 38.000 0.009 0.000 1.499 127 I HN 0.990 nan 8.210 nan 0.000 0.661 128 G N 4.467 113.023 108.800 -0.406 0.000 2.705 128 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.686 128 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.686 128 G C -0.159 174.656 174.900 -0.142 0.000 1.285 128 G CA -0.765 44.216 45.100 -0.197 0.000 0.800 128 G HN 0.572 nan 8.290 nan 0.000 0.611 129 N N 1.115 119.781 118.700 -0.057 0.000 2.451 129 N HA 0.253 4.993 4.740 -0.001 0.000 0.264 129 N C 0.197 175.642 175.510 -0.109 0.000 1.167 129 N CA -0.147 52.847 53.050 -0.094 0.000 0.898 129 N CB 0.590 39.059 38.487 -0.030 0.000 1.176 129 N HN 0.468 nan 8.380 nan 0.000 0.507 130 Q N 0.858 120.605 119.800 -0.088 0.000 2.301 130 Q HA 0.436 4.776 4.340 -0.001 0.000 0.267 130 Q C -2.500 173.414 176.000 -0.143 0.000 1.035 130 Q CA -1.952 53.809 55.803 -0.069 0.000 0.856 130 Q CB 1.474 30.222 28.738 0.016 0.000 1.337 130 Q HN 0.144 nan 8.270 nan 0.000 0.450 131 P HA 0.177 nan 4.420 nan 0.000 0.282 131 P C -0.934 176.335 177.300 -0.052 0.000 1.262 131 P CA 0.264 63.264 63.100 -0.166 0.000 0.773 131 P CB 0.923 32.555 31.700 -0.113 0.000 0.879 132 H N 0.388 119.407 119.070 -0.086 0.000 4.625 132 H HA 0.617 5.146 4.556 -0.044 0.000 0.386 132 H C -0.869 174.419 175.328 -0.067 0.000 1.193 132 H CA -0.594 55.412 56.048 -0.070 0.000 0.476 132 H CB -0.052 29.667 29.762 -0.072 0.000 1.208 132 H HN 0.334 nan 8.280 nan 0.000 0.679 133 S N -0.232 115.707 115.700 0.397 0.000 2.536 133 S HA 0.199 4.669 4.470 -0.001 0.000 0.298 133 S C 0.684 175.361 174.600 0.127 0.000 1.083 133 S CA -0.268 58.029 58.200 0.162 0.000 0.995 133 S CB 1.263 64.513 63.200 0.083 0.000 1.058 133 S HN 0.737 nan 8.310 nan 0.000 0.488 134 E N 2.950 123.163 120.200 0.021 0.000 2.268 134 E HA -0.071 4.278 4.350 -0.001 0.000 0.195 134 E C 1.488 178.081 176.600 -0.012 0.000 0.995 134 E CA 1.038 57.431 56.400 -0.011 0.000 0.836 134 E CB -0.441 29.244 29.700 -0.025 0.000 0.763 134 E HN 0.426 nan 8.360 nan 0.000 0.491 135 V N 1.768 121.682 119.914 0.000 0.000 2.407 135 V HA -0.100 4.019 4.120 -0.001 0.000 0.245 135 V C 2.658 178.706 176.094 -0.077 0.000 1.041 135 V CA 1.542 63.828 62.300 -0.024 0.000 1.040 135 V CB -0.633 31.205 31.823 0.024 0.000 0.671 135 V HN 0.395 nan 8.190 nan 0.000 0.455 136 A N 0.321 123.111 122.820 -0.050 0.000 1.873 136 A HA -0.076 4.243 4.320 -0.001 0.000 0.215 136 A C 2.442 179.957 177.584 -0.116 0.000 1.186 136 A CA 2.031 53.990 52.037 -0.131 0.000 0.616 136 A CB -0.846 18.026 19.000 -0.214 0.000 0.823 136 A HN 0.532 nan 8.150 nan 0.000 0.442 137 A N -0.326 122.522 122.820 0.046 0.000 1.865 137 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 137 A C 2.154 179.684 177.584 -0.090 0.000 1.191 137 A CA 1.889 53.956 52.037 0.050 0.000 0.623 137 A CB -0.810 18.215 19.000 0.041 0.000 0.826 137 A HN 0.736 nan 8.150 nan 0.000 0.444 138 L N -0.181 120.974 121.223 -0.112 0.000 2.012 138 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 138 L C 2.707 179.401 176.870 -0.294 0.000 1.073 138 L CA 2.376 57.124 54.840 -0.153 0.000 0.748 138 L CB -0.927 41.060 42.059 -0.119 0.000 0.891 138 L HN 0.388 nan 8.230 nan 0.000 0.431 139 A N -1.235 121.307 122.820 -0.464 0.000 1.865 139 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 139 A C 2.272 179.460 177.584 -0.659 0.000 1.191 139 A CA 2.256 53.705 52.037 -0.981 0.000 0.623 139 A CB -1.190 17.221 19.000 -0.981 0.000 0.826 139 A HN 0.311 nan 8.150 nan 0.000 0.444 140 V N 0.338 120.039 119.914 -0.356 0.000 2.427 140 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 140 V C 2.470 178.479 176.094 -0.142 0.000 1.051 140 V CA 1.614 63.792 62.300 -0.202 0.000 1.048 140 V CB -0.703 31.033 31.823 -0.145 0.000 0.666 140 V HN 0.629 nan 8.190 nan 0.000 0.456 141 L N -0.184 120.955 121.223 -0.140 0.000 1.994 141 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 141 L C 2.309 179.128 176.870 -0.086 0.000 1.071 141 L CA 2.211 56.994 54.840 -0.094 0.000 0.745 141 L CB -0.719 41.293 42.059 -0.078 0.000 0.892 141 L HN 0.266 nan 8.230 nan 0.000 0.431 142 L N -0.077 121.085 121.223 -0.101 0.000 1.976 142 L HA -0.272 4.067 4.340 -0.001 0.000 0.209 142 L C 2.406 179.285 176.870 0.015 0.000 1.071 142 L CA 1.926 56.745 54.840 -0.036 0.000 0.746 142 L CB -0.771 41.303 42.059 0.024 0.000 0.890 142 L HN 0.321 nan 8.230 nan 0.000 0.432 143 D N -0.452 119.974 120.400 0.044 0.000 2.172 143 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 143 D C 2.345 178.662 176.300 0.029 0.000 0.999 143 D CA 1.282 55.349 54.000 0.112 0.000 0.856 143 D CB 0.215 41.093 40.800 0.129 0.000 0.934 143 D HN 0.054 nan 8.370 nan 0.000 0.453 144 R N -0.048 120.444 120.500 -0.014 0.000 2.062 144 R HA 0.016 4.356 4.340 -0.001 0.000 0.226 144 R C 2.491 178.766 176.300 -0.042 0.000 1.125 144 R CA 0.241 56.328 56.100 -0.023 0.000 0.966 144 R CB -1.152 29.131 30.300 -0.028 0.000 0.861 144 R HN 0.347 nan 8.270 nan 0.000 0.433 145 L N 0.956 122.138 121.223 -0.068 0.000 2.042 145 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 145 L C 1.700 178.501 176.870 -0.115 0.000 1.076 145 L CA 1.470 56.237 54.840 -0.122 0.000 0.749 145 L CB -0.097 41.850 42.059 -0.187 0.000 0.893 145 L HN 0.168 nan 8.230 nan 0.000 0.432 146 L N -0.810 120.370 121.223 -0.072 0.000 2.628 146 L HA 0.079 4.418 4.340 -0.001 0.000 0.229 146 L C 0.398 177.247 176.870 -0.035 0.000 1.137 146 L CA -0.044 54.762 54.840 -0.058 0.000 0.909 146 L CB -0.135 41.900 42.059 -0.039 0.000 1.137 146 L HN 0.261 nan 8.230 nan 0.000 0.470 147 E N 0.356 120.540 120.200 -0.027 0.000 2.403 147 E HA -0.308 4.041 4.350 -0.001 0.000 0.241 147 E C 1.239 177.834 176.600 -0.008 0.000 1.201 147 E CA 0.285 56.675 56.400 -0.016 0.000 0.721 147 E CB -1.617 28.069 29.700 -0.022 0.000 1.245 147 E HN 0.739 nan 8.360 nan 0.000 0.392 148 G N -0.233 108.570 108.800 0.005 0.000 2.234 148 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.235 148 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.235 148 G C 0.947 175.834 174.900 -0.022 0.000 0.997 148 G CA 0.367 45.470 45.100 0.004 0.000 0.623 148 G HN 0.163 nan 8.290 nan 0.000 0.514 149 K N 1.168 121.550 120.400 -0.030 0.000 2.281 149 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 149 K C 2.569 179.125 176.600 -0.073 0.000 1.046 149 K CA 1.504 57.760 56.287 -0.052 0.000 0.938 149 K CB -0.930 31.538 32.500 -0.052 0.000 0.737 149 K HN 0.564 nan 8.250 nan 0.000 0.458 150 G N 1.561 110.330 108.800 -0.052 0.000 2.459 150 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 150 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 150 G C 1.085 175.882 174.900 -0.172 0.000 1.183 150 G CA 0.241 45.295 45.100 -0.077 0.000 0.776 150 G HN 0.157 nan 8.290 nan 0.000 0.552 151 L N 0.445 121.542 121.223 -0.210 0.000 2.713 151 L HA 0.233 4.573 4.340 -0.001 0.000 0.245 151 L C 1.423 178.210 176.870 -0.137 0.000 1.169 151 L CA 0.982 55.670 54.840 -0.253 0.000 0.962 151 L CB -0.701 41.198 42.059 -0.267 0.000 1.161 151 L HN 0.347 nan 8.230 nan 0.000 0.427 152 K N -0.002 120.325 120.400 -0.121 0.000 2.517 152 K HA 0.097 4.416 4.320 -0.001 0.000 0.210 152 K C 0.465 176.990 176.600 -0.126 0.000 1.166 152 K CA -0.199 56.032 56.287 -0.094 0.000 1.030 152 K CB 1.105 33.559 32.500 -0.076 0.000 0.974 152 K HN 0.285 nan 8.250 nan 0.000 0.585 153 K N 1.887 122.162 120.400 -0.209 0.000 2.401 153 K HA 0.145 4.464 4.320 -0.001 0.000 0.278 153 K C -0.663 175.718 176.600 -0.364 0.000 1.018 153 K CA 0.012 56.094 56.287 -0.341 0.000 0.981 153 K CB 0.944 33.113 32.500 -0.553 0.000 0.933 153 K HN -0.148 nan 8.250 nan 0.000 0.477 154 E N 3.167 123.217 120.200 -0.250 0.000 2.109 154 E HA 0.199 4.549 4.350 -0.001 0.000 0.278 154 E C -1.056 175.455 176.600 -0.148 0.000 0.954 154 E CA -0.727 55.616 56.400 -0.095 0.000 0.779 154 E CB 0.514 30.202 29.700 -0.021 0.000 1.093 154 E HN 0.422 nan 8.360 nan 0.000 0.401 155 F N 2.506 122.465 119.950 0.015 0.000 2.485 155 F HA 0.182 4.708 4.527 -0.002 0.000 0.327 155 F C 0.851 176.671 175.800 0.033 0.000 1.203 155 F CA 0.064 58.082 58.000 0.031 0.000 1.295 155 F CB 0.462 39.490 39.000 0.048 0.000 1.191 155 F HN 0.207 nan 8.300 nan 0.000 0.588 156 K N 0.181 120.715 120.400 0.223 0.000 2.164 156 K HA 0.548 4.867 4.320 -0.001 0.000 0.258 156 K C 0.178 176.852 176.600 0.125 0.000 0.951 156 K CA 0.015 56.382 56.287 0.133 0.000 0.844 156 K CB 1.466 34.023 32.500 0.095 0.000 1.099 156 K HN 0.704 nan 8.250 nan 0.000 0.435 157 G N 1.773 110.621 108.800 0.080 0.000 2.198 157 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 157 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 157 G C -0.055 174.871 174.900 0.042 0.000 1.042 157 G CA 0.191 45.325 45.100 0.056 0.000 0.791 157 G HN 0.776 nan 8.290 nan 0.000 0.502 158 A N -0.127 122.718 122.820 0.042 0.000 2.362 158 A HA 0.700 5.019 4.320 -0.001 0.000 0.276 158 A C 1.375 178.914 177.584 -0.075 0.000 1.153 158 A CA 0.626 52.658 52.037 -0.008 0.000 0.813 158 A CB 0.795 19.810 19.000 0.025 0.000 1.081 158 A HN 0.234 nan 8.150 nan 0.000 0.507 159 K N 2.287 122.605 120.400 -0.136 0.000 2.167 159 K HA 0.119 4.438 4.320 -0.001 0.000 0.203 159 K C 0.188 176.649 176.600 -0.233 0.000 1.052 159 K CA 0.983 57.177 56.287 -0.154 0.000 0.956 159 K CB -0.056 32.353 32.500 -0.150 0.000 0.735 159 K HN 0.766 nan 8.250 nan 0.000 0.451 160 I N 0.670 121.002 120.570 -0.396 0.000 2.646 160 I HA 0.254 4.423 4.170 -0.001 0.000 0.299 160 I C -1.254 174.572 176.117 -0.485 0.000 1.036 160 I CA -0.807 60.177 61.300 -0.527 0.000 1.074 160 I CB 1.757 39.229 38.000 -0.880 0.000 1.258 160 I HN -0.115 nan 8.210 nan 0.000 0.430 161 K N 7.135 127.364 120.400 -0.285 0.000 2.542 161 K HA 0.453 4.773 4.320 -0.001 0.000 0.259 161 K C -1.906 174.717 176.600 0.039 0.000 0.932 161 K CA -0.712 55.547 56.287 -0.047 0.000 0.820 161 K CB 1.675 34.180 32.500 0.007 0.000 1.345 161 K HN 0.421 nan 8.250 nan 0.000 0.432 162 I N 3.765 124.443 120.570 0.181 0.000 2.396 162 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 162 I C -0.073 176.092 176.117 0.080 0.000 0.999 162 I CA -0.694 60.696 61.300 0.149 0.000 1.310 162 I CB 1.306 39.421 38.000 0.191 0.000 1.404 162 I HN 0.467 nan 8.210 nan 0.000 0.496 163 V N 8.291 128.235 119.914 0.050 0.000 2.357 163 V HA 0.517 4.636 4.120 -0.001 0.000 0.284 163 V C -2.379 173.730 176.094 0.025 0.000 1.018 163 V CA -2.077 60.241 62.300 0.030 0.000 0.841 163 V CB 1.517 33.350 31.823 0.018 0.000 0.991 163 V HN 0.535 nan 8.190 nan 0.000 0.437 164 P HA 0.094 nan 4.420 nan 0.000 0.263 164 P C -0.878 176.426 177.300 0.007 0.000 1.168 164 P CA 0.650 63.756 63.100 0.010 0.000 0.759 164 P CB 0.210 31.912 31.700 0.003 0.000 0.782 165 Q N 1.330 121.133 119.800 0.005 0.000 2.389 165 Q HA 0.478 4.817 4.340 -0.001 0.000 0.277 165 Q C 0.607 176.607 176.000 -0.000 0.000 1.082 165 Q CA -0.709 55.096 55.803 0.003 0.000 0.810 165 Q CB 2.315 31.056 28.738 0.006 0.000 1.374 165 Q HN 0.357 nan 8.270 nan 0.000 0.422 166 A N 1.882 124.702 122.820 -0.001 0.000 1.898 166 A HA -0.003 4.316 4.320 -0.001 0.000 0.214 166 A C 0.856 178.438 177.584 -0.002 0.000 1.183 166 A CA 1.257 53.293 52.037 -0.002 0.000 0.622 166 A CB 0.234 19.233 19.000 -0.002 0.000 0.824 166 A HN 0.506 nan 8.150 nan 0.000 0.444 167 R N -1.272 119.228 120.500 -0.001 0.000 2.855 167 R HA 0.474 4.813 4.340 -0.001 0.000 0.261 167 R C -0.465 175.836 176.300 0.001 0.000 1.826 167 R CA 0.526 56.625 56.100 -0.001 0.000 1.435 167 R CB 0.275 30.575 30.300 -0.001 0.000 1.383 167 R HN 0.788 nan 8.270 nan 0.000 0.583 168 G N 1.873 110.675 108.800 0.002 0.000 2.356 168 G HA2 0.059 4.018 3.960 -0.001 0.000 0.300 168 G HA3 0.059 4.018 3.960 -0.001 0.000 0.300 168 G C -1.830 173.075 174.900 0.008 0.000 1.331 168 G CA -1.018 44.085 45.100 0.005 0.000 0.905 168 G HN 0.177 nan 8.290 nan 0.000 0.587 169 K N 0.304 120.711 120.400 0.011 0.000 2.244 169 K HA 0.635 4.954 4.320 -0.001 0.000 0.260 169 K C -0.873 175.738 176.600 0.018 0.000 0.951 169 K CA -0.822 55.477 56.287 0.019 0.000 0.826 169 K CB 2.178 34.692 32.500 0.023 0.000 1.108 169 K HN 0.398 nan 8.250 nan 0.000 0.433 170 K N 2.241 122.656 120.400 0.024 0.000 2.541 170 K HA 0.388 4.707 4.320 -0.001 0.000 0.250 170 K C -1.799 174.816 176.600 0.026 0.000 0.950 170 K CA -0.694 55.604 56.287 0.018 0.000 0.805 170 K CB 1.775 34.283 32.500 0.014 0.000 1.166 170 K HN 0.368 nan 8.250 nan 0.000 0.430 171 V N 4.098 124.020 119.914 0.014 0.000 3.078 171 V HA 0.775 4.894 4.120 -0.001 0.000 0.311 171 V C -1.735 174.344 176.094 -0.024 0.000 1.138 171 V CA -0.731 61.571 62.300 0.003 0.000 1.007 171 V CB 2.221 34.043 31.823 -0.002 0.000 1.045 171 V HN 0.540 nan 8.190 nan 0.000 0.432 172 V N 4.985 124.871 119.914 -0.045 0.000 2.483 172 V HA 0.677 4.796 4.120 -0.001 0.000 0.297 172 V C -0.699 175.340 176.094 -0.092 0.000 1.027 172 V CA -0.169 62.099 62.300 -0.053 0.000 0.855 172 V CB 1.808 33.611 31.823 -0.033 0.000 0.995 172 V HN 1.016 nan 8.190 nan 0.000 0.424 173 E N 5.592 125.738 120.200 -0.089 0.000 2.171 173 E HA 0.596 4.946 4.350 -0.001 0.000 0.271 173 E C -1.046 175.506 176.600 -0.080 0.000 0.916 173 E CA -0.766 55.567 56.400 -0.111 0.000 0.774 173 E CB 2.542 32.176 29.700 -0.111 0.000 1.128 173 E HN 0.557 nan 8.360 nan 0.000 0.403 174 V N 2.915 122.779 119.914 -0.084 0.000 2.716 174 V HA 0.160 4.280 4.120 -0.001 0.000 0.304 174 V C 0.550 176.612 176.094 -0.052 0.000 1.053 174 V CA -0.666 61.599 62.300 -0.057 0.000 0.984 174 V CB 1.271 33.065 31.823 -0.049 0.000 1.021 174 V HN 0.780 nan 8.190 nan 0.000 0.467 175 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 175 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.785 55.803 -0.031 0.000 1.022 175 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481