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 1ryp_1_H DATA FIRST_RESID -9 DATA SEQUENCE LKKGEVSLGX ASIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK DATA SEQUENCE IWCCRSGSAA DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DATA SEQUENCE DNLTAGIIVA GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK DATA SEQUENCE NFRENMSKEE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DATA SEQUENCE DEYEQL 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 -9 L HA 0.000 nan 4.340 nan 0.000 0.249 -9 L C 0.000 176.881 176.870 0.018 0.000 1.165 -9 L CA 0.000 54.852 54.840 0.019 0.000 0.813 -9 L CB 0.000 42.072 42.059 0.022 0.000 0.961 -8 K N 2.985 123.396 120.400 0.019 0.000 2.355 -8 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 -8 K C -0.179 176.433 176.600 0.019 0.000 1.003 -8 K CA -0.430 55.868 56.287 0.017 0.000 0.957 -8 K CB 0.560 33.070 32.500 0.017 0.000 0.939 -8 K HN 0.462 nan 8.250 nan 0.000 0.482 -7 K N 1.371 121.782 120.400 0.017 0.000 2.430 -7 K HA -0.078 4.242 4.320 -0.000 0.000 0.280 -7 K C 0.609 177.222 176.600 0.021 0.000 1.063 -7 K CA 0.974 57.273 56.287 0.019 0.000 1.071 -7 K CB -0.274 32.235 32.500 0.015 0.000 0.899 -7 K HN 0.816 nan 8.250 nan 0.000 0.473 -6 G N 2.856 111.672 108.800 0.026 0.000 2.179 -6 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 -6 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 -6 G C -0.083 174.838 174.900 0.035 0.000 0.977 -6 G CA 0.639 45.757 45.100 0.031 0.000 0.641 -6 G HN 0.818 nan 8.290 nan 0.000 0.533 -5 E N 0.338 120.557 120.200 0.032 0.000 2.371 -5 E HA 0.544 4.894 4.350 -0.000 0.000 0.257 -5 E C 0.331 176.955 176.600 0.040 0.000 1.134 -5 E CA -0.705 55.716 56.400 0.034 0.000 0.919 -5 E CB 1.336 31.053 29.700 0.029 0.000 1.025 -5 E HN 0.224 nan 8.360 nan 0.000 0.438 -4 V N 2.047 121.986 119.914 0.042 0.000 2.585 -4 V HA 0.057 4.177 4.120 -0.000 0.000 0.296 -4 V C 0.361 176.478 176.094 0.038 0.000 1.035 -4 V CA 0.118 62.444 62.300 0.044 0.000 1.084 -4 V CB 0.855 32.704 31.823 0.043 0.000 0.953 -4 V HN 0.699 nan 8.190 nan 0.000 0.483 -3 S N 3.997 119.719 115.700 0.037 0.000 2.549 -3 S HA 0.557 5.027 4.470 -0.000 0.000 0.297 -3 S C 0.596 175.214 174.600 0.030 0.000 1.115 -3 S CA -0.790 57.430 58.200 0.033 0.000 1.059 -3 S CB 1.284 64.505 63.200 0.035 0.000 1.046 -3 S HN 0.594 nan 8.310 nan 0.000 0.506 -2 L N 3.553 124.793 121.223 0.029 0.000 2.509 -2 L HA 0.296 4.636 4.340 -0.000 0.000 0.222 -2 L C 1.549 178.435 176.870 0.026 0.000 1.123 -2 L CA 0.449 55.305 54.840 0.026 0.000 0.856 -2 L CB -0.989 41.086 42.059 0.027 0.000 0.985 -2 L HN 1.039 nan 8.230 nan 0.000 0.456 2 S N 0.958 116.663 115.700 0.008 0.000 2.789 2 S HA 0.673 5.143 4.470 -0.000 0.000 0.286 2 S C -0.506 174.080 174.600 -0.023 0.000 1.153 2 S CA -0.303 57.896 58.200 -0.001 0.000 1.084 2 S CB 0.319 63.515 63.200 -0.006 0.000 1.036 2 S HN 1.186 nan 8.310 nan 0.000 0.484 3 I N 1.037 121.595 120.570 -0.020 0.000 2.730 3 I HA 0.846 5.016 4.170 -0.000 0.000 0.298 3 I C -0.768 175.336 176.117 -0.023 0.000 1.089 3 I CA -1.210 60.079 61.300 -0.018 0.000 1.041 3 I CB 2.158 40.155 38.000 -0.005 0.000 1.235 3 I HN 0.656 nan 8.210 nan 0.000 0.423 4 M N 3.536 123.130 119.600 -0.010 0.000 2.682 4 M HA 0.917 5.397 4.480 -0.000 0.000 0.272 4 M C -2.014 174.314 176.300 0.046 0.000 1.232 4 M CA -0.676 54.630 55.300 0.011 0.000 0.849 4 M CB 2.366 34.973 32.600 0.012 0.000 1.695 4 M HN 0.807 nan 8.290 nan 0.000 0.481 5 A N 1.567 124.435 122.820 0.079 0.000 2.398 5 A HA 0.812 5.132 4.320 -0.000 0.000 0.301 5 A C -1.435 176.256 177.584 0.178 0.000 1.041 5 A CA -0.717 51.385 52.037 0.109 0.000 0.711 5 A CB 1.905 20.957 19.000 0.085 0.000 1.240 5 A HN 0.732 nan 8.150 nan 0.000 0.420 6 V N 2.193 122.246 119.914 0.231 0.000 2.531 6 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 6 V C 0.507 176.816 176.094 0.358 0.000 1.034 6 V CA -0.275 62.222 62.300 0.329 0.000 0.865 6 V CB 1.767 33.837 31.823 0.412 0.000 0.995 6 V HN 1.091 nan 8.190 nan 0.000 0.424 7 T N 2.297 117.065 114.554 0.356 0.000 2.909 7 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 7 T C -0.551 174.412 174.700 0.438 0.000 1.005 7 T CA -0.265 62.036 62.100 0.336 0.000 1.084 7 T CB 1.200 70.194 68.868 0.209 0.000 0.975 7 T HN 0.755 nan 8.240 nan 0.000 0.509 8 F N -0.473 119.544 119.950 0.112 0.000 2.824 8 F HA 0.637 5.164 4.527 -0.000 0.000 0.330 8 F C 1.182 177.008 175.800 0.045 0.000 1.175 8 F CA -1.745 56.286 58.000 0.051 0.000 0.974 8 F CB 1.168 40.183 39.000 0.024 0.000 1.430 8 F HN 0.636 nan 8.300 nan 0.000 0.507 9 K N 0.015 120.441 120.400 0.044 0.000 2.020 9 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 9 K C 0.862 177.283 176.600 -0.298 0.000 1.050 9 K CA 2.672 58.910 56.287 -0.081 0.000 0.929 9 K CB -0.477 32.049 32.500 0.042 0.000 0.714 9 K HN 0.736 nan 8.250 nan 0.000 0.443 10 D N -1.109 118.912 120.400 -0.631 0.000 2.317 10 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 10 D C 1.064 176.910 176.300 -0.756 0.000 0.966 10 D CA 1.082 54.730 54.000 -0.585 0.000 0.876 10 D CB 0.919 41.546 40.800 -0.289 0.000 0.927 10 D HN 0.536 nan 8.370 nan 0.000 0.519 11 G N -0.975 107.099 108.800 -1.211 0.000 2.419 11 G HA2 0.222 4.182 3.960 -0.000 0.000 0.061 11 G HA3 0.222 4.182 3.960 -0.000 0.000 0.061 11 G C -1.488 173.252 174.900 -0.267 0.000 0.907 11 G CA 0.143 44.957 45.100 -0.477 0.000 1.174 11 G HN 0.195 nan 8.290 nan 0.000 0.468 12 V N 0.699 120.674 119.914 0.103 0.000 3.048 12 V HA 0.753 4.873 4.120 -0.000 0.000 0.303 12 V C -1.522 174.793 176.094 0.367 0.000 1.214 12 V CA -0.809 61.697 62.300 0.343 0.000 0.984 12 V CB 1.896 33.851 31.823 0.221 0.000 1.054 12 V HN 0.714 nan 8.190 nan 0.000 0.430 13 I N 5.727 126.473 120.570 0.294 0.000 2.545 13 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 13 I C -1.270 174.899 176.117 0.087 0.000 1.040 13 I CA -0.766 60.612 61.300 0.130 0.000 1.068 13 I CB 1.971 39.996 38.000 0.042 0.000 1.251 13 I HN 0.375 nan 8.210 nan 0.000 0.424 14 L N 4.644 125.880 121.223 0.021 0.000 2.325 14 L HA 0.840 5.180 4.340 -0.000 0.000 0.278 14 L C 0.381 177.252 176.870 0.002 0.000 1.023 14 L CA 0.005 54.859 54.840 0.024 0.000 0.811 14 L CB 1.809 43.879 42.059 0.017 0.000 1.249 14 L HN 0.705 nan 8.230 nan 0.000 0.431 15 G N 0.809 109.615 108.800 0.009 0.000 2.612 15 G HA2 0.900 4.860 3.960 -0.000 0.000 0.298 15 G HA3 0.900 4.860 3.960 -0.000 0.000 0.298 15 G C -1.881 173.008 174.900 -0.018 0.000 1.336 15 G CA -0.171 44.922 45.100 -0.012 0.000 0.953 15 G HN 0.855 nan 8.290 nan 0.000 0.482 16 A N 0.669 123.470 122.820 -0.032 0.000 2.586 16 A HA 0.723 5.043 4.320 -0.000 0.000 0.291 16 A C -0.716 176.833 177.584 -0.058 0.000 1.062 16 A CA -0.398 51.619 52.037 -0.033 0.000 0.666 16 A CB 1.254 20.253 19.000 -0.002 0.000 1.281 16 A HN 0.931 nan 8.150 nan 0.000 0.421 17 D N -0.443 119.922 120.400 -0.058 0.000 2.469 17 D HA 0.462 5.102 4.640 -0.000 0.000 0.278 17 D C 0.559 176.840 176.300 -0.031 0.000 1.231 17 D CA 0.390 54.347 54.000 -0.071 0.000 1.075 17 D CB 1.139 41.901 40.800 -0.064 0.000 1.121 17 D HN 0.982 nan 8.370 nan 0.000 0.571 18 S N -1.961 113.729 115.700 -0.017 0.000 2.977 18 S HA 0.172 4.642 4.470 -0.000 0.000 0.250 18 S C 0.121 174.722 174.600 0.001 0.000 1.005 18 S CA -0.837 57.361 58.200 -0.003 0.000 1.081 18 S CB 0.026 63.226 63.200 -0.001 0.000 1.018 18 S HN 0.541 nan 8.310 nan 0.000 0.539 19 R N 1.920 122.420 120.500 -0.000 0.000 2.393 19 R HA 0.598 4.938 4.340 -0.000 0.000 0.310 19 R C -0.696 175.600 176.300 -0.006 0.000 0.968 19 R CA 0.045 56.140 56.100 -0.007 0.000 0.867 19 R CB 1.187 31.485 30.300 -0.003 0.000 1.124 19 R HN 0.410 nan 8.270 nan 0.000 0.450 20 T N 0.297 114.839 114.554 -0.020 0.000 2.863 20 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 20 T C -0.359 174.325 174.700 -0.027 0.000 1.009 20 T CA -0.705 61.389 62.100 -0.009 0.000 0.989 20 T CB 1.880 70.749 68.868 0.002 0.000 1.004 20 T HN 0.628 nan 8.240 nan 0.000 0.455 21 T N -1.172 113.382 114.554 -0.001 0.000 2.906 21 T HA 0.723 5.073 4.350 -0.000 0.000 0.295 21 T C -0.337 174.392 174.700 0.049 0.000 1.061 21 T CA -0.921 61.184 62.100 0.007 0.000 1.000 21 T CB 1.636 70.515 68.868 0.019 0.000 1.103 21 T HN 0.944 nan 8.240 nan 0.000 0.486 22 T N -0.645 113.964 114.554 0.090 0.000 3.150 22 T HA 0.676 5.026 4.350 -0.000 0.000 0.383 22 T C 0.988 175.758 174.700 0.117 0.000 1.313 22 T CA -0.014 62.151 62.100 0.109 0.000 1.235 22 T CB 0.163 69.117 68.868 0.143 0.000 1.088 22 T HN 1.846 nan 8.240 nan 0.000 0.556 23 G N 2.742 111.592 108.800 0.083 0.000 2.552 23 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.267 23 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.267 23 G C 0.904 175.853 174.900 0.082 0.000 1.174 23 G CA 0.021 45.168 45.100 0.078 0.000 0.955 23 G HN 1.569 nan 8.290 nan 0.000 0.546 24 A N -0.946 121.933 122.820 0.098 0.000 2.303 24 A HA 0.605 4.925 4.320 -0.000 0.000 0.217 24 A C 0.674 178.333 177.584 0.125 0.000 1.205 24 A CA 1.126 53.217 52.037 0.092 0.000 0.875 24 A CB 0.026 19.075 19.000 0.080 0.000 0.910 24 A HN 1.512 nan 8.150 nan 0.000 0.501 25 Y N 0.585 120.899 120.300 0.023 0.000 2.335 25 Y HA 0.503 5.053 4.550 -0.000 0.000 0.331 25 Y C -0.137 175.778 175.900 0.024 0.000 1.094 25 Y CA -1.230 56.883 58.100 0.022 0.000 1.253 25 Y CB 0.356 38.828 38.460 0.019 0.000 1.203 25 Y HN 0.135 nan 8.280 nan 0.000 0.508 26 I N 7.528 127.724 120.570 -0.624 0.000 2.294 26 I HA 0.172 4.342 4.170 -0.000 0.000 0.295 26 I C 1.055 176.709 176.117 -0.772 0.000 1.098 26 I CA 0.059 61.067 61.300 -0.485 0.000 1.277 26 I CB 0.873 38.695 38.000 -0.297 0.000 1.434 26 I HN 0.914 nan 8.210 nan 0.000 0.498 27 A N 5.428 128.013 122.820 -0.391 0.000 1.969 27 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 27 A C 0.969 178.488 177.584 -0.109 0.000 1.169 27 A CA 1.343 53.276 52.037 -0.173 0.000 0.635 27 A CB -0.153 18.862 19.000 0.025 0.000 0.810 27 A HN 0.693 nan 8.150 nan 0.000 0.445 28 N N -1.422 117.215 118.700 -0.106 0.000 2.503 28 N HA 0.196 4.936 4.740 -0.000 0.000 0.287 28 N C 0.084 175.560 175.510 -0.057 0.000 1.096 28 N CA -0.444 52.575 53.050 -0.053 0.000 0.936 28 N CB 1.192 39.672 38.487 -0.011 0.000 1.570 28 N HN 0.287 nan 8.380 nan 0.000 0.504 29 R N 1.226 121.698 120.500 -0.047 0.000 2.334 29 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 29 R C 0.275 176.576 176.300 0.002 0.000 0.905 29 R CA 0.364 56.447 56.100 -0.029 0.000 1.064 29 R CB -0.058 30.224 30.300 -0.029 0.000 1.046 29 R HN 0.183 nan 8.270 nan 0.000 0.508 30 V N -1.677 118.241 119.914 0.007 0.000 2.711 30 V HA 0.337 4.457 4.120 -0.000 0.000 0.335 30 V C -0.378 175.726 176.094 0.017 0.000 1.235 30 V CA -0.825 61.485 62.300 0.018 0.000 1.250 30 V CB 0.345 32.185 31.823 0.030 0.000 1.469 30 V HN 0.038 nan 8.190 nan 0.000 0.646 31 T N 1.206 115.768 114.554 0.013 0.000 2.828 31 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 31 T C -0.374 174.342 174.700 0.026 0.000 1.019 31 T CA 0.380 62.492 62.100 0.020 0.000 1.031 31 T CB 1.395 70.275 68.868 0.019 0.000 1.001 31 T HN 0.604 nan 8.240 nan 0.000 0.531 32 D N 0.390 120.814 120.400 0.039 0.000 2.461 32 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 32 D C 0.336 176.677 176.300 0.069 0.000 1.094 32 D CA -0.585 53.448 54.000 0.056 0.000 0.868 32 D CB 0.772 41.615 40.800 0.072 0.000 1.062 32 D HN 0.372 nan 8.370 nan 0.000 0.530 33 K N 2.488 122.927 120.400 0.065 0.000 2.404 33 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 33 K C 0.313 176.977 176.600 0.106 0.000 1.023 33 K CA 0.071 56.400 56.287 0.070 0.000 1.094 33 K CB 0.635 33.161 32.500 0.044 0.000 0.841 33 K HN 0.327 nan 8.250 nan 0.000 0.523 34 L N 2.040 123.355 121.223 0.153 0.000 2.259 34 L HA 0.217 4.557 4.340 -0.000 0.000 0.288 34 L C -0.382 176.714 176.870 0.377 0.000 1.051 34 L CA -0.295 54.703 54.840 0.264 0.000 0.824 34 L CB 1.135 43.332 42.059 0.229 0.000 1.206 34 L HN -0.072 nan 8.230 nan 0.000 0.429 35 T N 2.925 117.657 114.554 0.296 0.000 2.797 35 T HA 0.324 4.674 4.350 -0.000 0.000 0.279 35 T C -0.015 174.602 174.700 -0.139 0.000 0.991 35 T CA -0.571 61.587 62.100 0.097 0.000 0.979 35 T CB 1.876 70.792 68.868 0.081 0.000 0.943 35 T HN 0.420 nan 8.240 nan 0.000 0.444 36 R N 2.756 122.843 120.500 -0.688 0.000 2.216 36 R HA 0.352 4.692 4.340 -0.000 0.000 0.332 36 R C 0.875 176.892 176.300 -0.471 0.000 1.056 36 R CA -0.192 55.182 56.100 -1.209 0.000 0.901 36 R CB 0.413 29.792 30.300 -1.536 0.000 1.039 36 R HN 0.597 nan 8.270 nan 0.000 0.456 37 V N 0.485 120.245 119.914 -0.258 0.000 3.661 37 V HA 0.314 4.434 4.120 -0.000 0.000 0.271 37 V C -0.077 176.033 176.094 0.028 0.000 1.315 37 V CA 0.168 62.438 62.300 -0.049 0.000 1.072 37 V CB -0.313 31.556 31.823 0.077 0.000 0.830 37 V HN 0.806 nan 8.190 nan 0.000 0.443 38 H N -0.943 118.038 119.070 -0.148 0.000 3.037 38 H HA 0.356 4.912 4.556 -0.000 0.000 0.336 38 H C 0.233 175.549 175.328 -0.020 0.000 1.323 38 H CA -0.265 55.748 56.048 -0.059 0.000 1.159 38 H CB 1.565 31.330 29.762 0.006 0.000 1.882 38 H HN 0.003 nan 8.280 nan 0.000 0.535 39 D N 1.279 121.413 120.400 -0.444 0.000 2.248 39 D HA -0.207 4.433 4.640 -0.000 0.000 0.189 39 D C 0.316 176.760 176.300 0.239 0.000 1.011 39 D CA 2.007 55.935 54.000 -0.121 0.000 0.868 39 D CB 0.205 40.883 40.800 -0.205 0.000 0.931 39 D HN 0.348 nan 8.370 nan 0.000 0.449 40 K N -0.538 120.036 120.400 0.290 0.000 2.758 40 K HA 0.351 4.671 4.320 -0.000 0.000 0.208 40 K C -0.657 176.226 176.600 0.471 0.000 1.091 40 K CA -0.098 56.440 56.287 0.418 0.000 1.059 40 K CB 1.007 33.712 32.500 0.341 0.000 0.801 40 K HN 0.156 nan 8.250 nan 0.000 0.470 41 I N 0.821 121.689 120.570 0.496 0.000 2.468 41 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 41 I C -1.152 175.211 176.117 0.411 0.000 1.038 41 I CA -0.827 60.723 61.300 0.416 0.000 1.083 41 I CB 0.931 39.095 38.000 0.275 0.000 1.223 41 I HN -0.022 nan 8.210 nan 0.000 0.443 42 W N 5.654 127.047 121.300 0.155 0.000 2.967 42 W HA 0.742 5.402 4.660 -0.000 0.000 0.342 42 W C -0.397 176.186 176.519 0.107 0.000 1.162 42 W CA -0.733 56.693 57.345 0.134 0.000 1.085 42 W CB 1.473 30.995 29.460 0.104 0.000 1.460 42 W HN 0.573 nan 8.180 nan 0.000 0.584 43 C N -0.653 118.842 119.300 0.324 0.000 2.994 43 C HA 0.861 5.321 4.460 -0.000 0.000 0.305 43 C C -0.705 174.360 174.990 0.125 0.000 1.251 43 C CA -1.070 58.019 59.018 0.118 0.000 1.478 43 C CB 0.608 28.303 27.740 -0.074 0.000 1.922 43 C HN 0.649 nan 8.230 nan 0.000 0.472 44 C N 2.306 121.633 119.300 0.045 0.000 2.329 44 C HA 0.749 5.209 4.460 -0.000 0.000 0.329 44 C C 0.391 175.385 174.990 0.008 0.000 1.275 44 C CA -0.370 58.677 59.018 0.048 0.000 1.726 44 C CB 0.188 27.946 27.740 0.030 0.000 2.291 44 C HN 0.958 nan 8.230 nan 0.000 0.514 45 R N 1.887 122.405 120.500 0.029 0.000 2.474 45 R HA 0.715 5.055 4.340 -0.000 0.000 0.295 45 R C -0.245 176.067 176.300 0.020 0.000 0.980 45 R CA 0.028 56.140 56.100 0.021 0.000 0.934 45 R CB 1.729 32.057 30.300 0.047 0.000 1.101 45 R HN 0.915 nan 8.270 nan 0.000 0.469 46 S N 0.311 116.020 115.700 0.015 0.000 2.556 46 S HA 0.862 5.332 4.470 -0.000 0.000 0.271 46 S C 0.087 174.700 174.600 0.023 0.000 1.135 46 S CA -0.068 58.143 58.200 0.018 0.000 0.858 46 S CB 2.389 65.595 63.200 0.010 0.000 1.114 46 S HN 0.946 nan 8.310 nan 0.000 0.468 47 G N 1.535 110.350 108.800 0.025 0.000 2.545 47 G HA2 0.048 4.007 3.960 -0.000 0.000 0.211 47 G HA3 0.048 4.007 3.960 -0.000 0.000 0.211 47 G C -0.050 174.868 174.900 0.031 0.000 1.167 47 G CA -0.120 44.996 45.100 0.027 0.000 1.151 47 G HN 1.980 nan 8.290 nan 0.000 0.581 48 S N 1.261 116.981 115.700 0.033 0.000 2.528 48 S HA 0.600 5.070 4.470 -0.000 0.000 0.277 48 S C 1.605 176.228 174.600 0.038 0.000 1.297 48 S CA 0.651 58.872 58.200 0.034 0.000 1.052 48 S CB 1.142 64.362 63.200 0.034 0.000 0.917 48 S HN 2.028 nan 8.310 nan 0.000 0.492 49 A N 5.428 128.270 122.820 0.037 0.000 1.898 49 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 49 A C 2.373 179.981 177.584 0.040 0.000 1.181 49 A CA 1.617 53.677 52.037 0.039 0.000 0.620 49 A CB -1.419 17.603 19.000 0.036 0.000 0.819 49 A HN 1.214 nan 8.150 nan 0.000 0.442 50 A N 0.297 123.139 122.820 0.037 0.000 1.858 50 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 50 A C 1.778 179.385 177.584 0.039 0.000 1.190 50 A CA 2.035 54.093 52.037 0.034 0.000 0.617 50 A CB -0.743 18.274 19.000 0.029 0.000 0.827 50 A HN 0.446 nan 8.150 nan 0.000 0.443 51 D N -0.313 120.112 120.400 0.041 0.000 2.092 51 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 51 D C 2.372 178.711 176.300 0.066 0.000 0.994 51 D CA 2.406 56.435 54.000 0.048 0.000 0.828 51 D CB -0.804 40.024 40.800 0.046 0.000 0.963 51 D HN 0.626 nan 8.370 nan 0.000 0.450 52 T N -1.553 113.043 114.554 0.071 0.000 2.867 52 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 52 T C 1.894 176.655 174.700 0.103 0.000 1.057 52 T CA 1.038 63.196 62.100 0.096 0.000 1.136 52 T CB -0.301 68.614 68.868 0.079 0.000 0.874 52 T HN 0.169 nan 8.240 nan 0.000 0.466 53 Q N 0.940 120.784 119.800 0.074 0.000 2.046 53 Q HA 0.094 4.434 4.340 -0.000 0.000 0.200 53 Q C 2.894 178.929 176.000 0.058 0.000 0.975 53 Q CA 1.380 57.221 55.803 0.063 0.000 0.836 53 Q CB -0.470 28.295 28.738 0.046 0.000 0.896 53 Q HN 0.716 nan 8.270 nan 0.000 0.428 54 A N 1.086 123.936 122.820 0.050 0.000 1.883 54 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 54 A C 2.052 179.663 177.584 0.045 0.000 1.186 54 A CA 1.358 53.417 52.037 0.037 0.000 0.624 54 A CB -0.738 18.280 19.000 0.030 0.000 0.822 54 A HN 0.303 nan 8.150 nan 0.000 0.444 55 I N -0.332 120.282 120.570 0.073 0.000 2.179 55 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 55 I C 2.986 179.139 176.117 0.060 0.000 1.088 55 I CA 1.129 62.480 61.300 0.085 0.000 1.357 55 I CB -0.359 37.744 38.000 0.172 0.000 1.051 55 I HN 0.357 nan 8.210 nan 0.000 0.409 56 A N 0.432 123.338 122.820 0.143 0.000 1.933 56 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 56 A C 1.911 179.514 177.584 0.031 0.000 1.175 56 A CA 2.112 54.228 52.037 0.133 0.000 0.628 56 A CB -0.626 18.491 19.000 0.194 0.000 0.814 56 A HN 0.352 nan 8.150 nan 0.000 0.444 57 D N -0.029 120.394 120.400 0.038 0.000 2.144 57 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 57 D C 1.752 178.078 176.300 0.043 0.000 0.984 57 D CA 1.126 55.143 54.000 0.029 0.000 0.834 57 D CB -0.287 40.524 40.800 0.018 0.000 0.955 57 D HN 0.551 nan 8.370 nan 0.000 0.465 58 I N -0.021 120.571 120.570 0.037 0.000 2.406 58 I HA -0.162 4.008 4.170 -0.000 0.000 0.249 58 I C 2.249 178.468 176.117 0.169 0.000 1.122 58 I CA 0.354 61.718 61.300 0.106 0.000 1.431 58 I CB 0.076 38.128 38.000 0.087 0.000 1.087 58 I HN -0.120 nan 8.210 nan 0.000 0.424 59 V N 0.551 120.424 119.914 -0.069 0.000 2.358 59 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 59 V C 2.470 178.518 176.094 -0.075 0.000 1.047 59 V CA 1.936 64.096 62.300 -0.234 0.000 1.035 59 V CB -0.674 30.637 31.823 -0.853 0.000 0.658 59 V HN 0.498 nan 8.190 nan 0.000 0.452 60 Q N -0.647 119.134 119.800 -0.031 0.000 2.077 60 Q HA -0.297 4.043 4.340 -0.000 0.000 0.206 60 Q C 2.247 178.282 176.000 0.058 0.000 0.989 60 Q CA 2.620 58.431 55.803 0.014 0.000 0.853 60 Q CB -0.382 28.364 28.738 0.014 0.000 0.907 60 Q HN 0.794 nan 8.270 nan 0.000 0.418 61 Y N 0.005 120.293 120.300 -0.021 0.000 2.114 61 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 61 Y C 2.167 178.045 175.900 -0.037 0.000 1.143 61 Y CA 2.166 60.241 58.100 -0.041 0.000 1.135 61 Y CB -0.586 37.824 38.460 -0.082 0.000 0.980 61 Y HN 0.259 nan 8.280 nan 0.000 0.499 62 H N 0.306 119.284 119.070 -0.153 0.000 2.387 62 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 62 H C 2.248 177.476 175.328 -0.167 0.000 1.099 62 H CA 2.072 57.980 56.048 -0.233 0.000 1.315 62 H CB -0.122 29.611 29.762 -0.048 0.000 1.380 62 H HN 0.419 nan 8.280 nan 0.000 0.513 63 L N 0.127 121.343 121.223 -0.012 0.000 2.179 63 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 63 L C 2.553 179.422 176.870 -0.002 0.000 1.096 63 L CA 0.774 55.586 54.840 -0.047 0.000 0.779 63 L CB -0.282 41.710 42.059 -0.112 0.000 0.922 63 L HN 0.245 nan 8.230 nan 0.000 0.443 64 E N 0.755 120.943 120.200 -0.020 0.000 2.072 64 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 64 E C 2.187 178.748 176.600 -0.065 0.000 0.985 64 E CA 1.060 57.459 56.400 -0.002 0.000 0.801 64 E CB 0.056 29.739 29.700 -0.027 0.000 0.750 64 E HN 0.253 nan 8.360 nan 0.000 0.452 65 L N 0.174 121.279 121.223 -0.196 0.000 2.109 65 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 65 L C 2.087 178.902 176.870 -0.093 0.000 1.086 65 L CA 1.582 56.292 54.840 -0.216 0.000 0.760 65 L CB -0.734 41.078 42.059 -0.411 0.000 0.910 65 L HN 0.267 nan 8.230 nan 0.000 0.437 66 Y N 0.149 120.397 120.300 -0.086 0.000 2.089 66 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 66 Y C 2.455 178.367 175.900 0.020 0.000 1.139 66 Y CA 2.476 60.626 58.100 0.083 0.000 1.123 66 Y CB -0.851 37.651 38.460 0.070 0.000 0.980 66 Y HN 0.182 nan 8.280 nan 0.000 0.493 67 T N -0.237 114.462 114.554 0.242 0.000 2.624 67 T HA -0.264 4.085 4.350 -0.000 0.000 0.268 67 T C 2.068 176.765 174.700 -0.005 0.000 1.041 67 T CA 2.096 64.287 62.100 0.152 0.000 1.159 67 T CB -0.702 68.276 68.868 0.184 0.000 0.863 67 T HN 0.389 nan 8.240 nan 0.000 0.434 68 S N 1.085 116.748 115.700 -0.063 0.000 2.402 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 68 S C 2.145 176.605 174.600 -0.234 0.000 1.030 68 S CA 1.212 59.340 58.200 -0.119 0.000 1.003 68 S CB -0.257 62.870 63.200 -0.121 0.000 0.813 68 S HN 0.595 nan 8.310 nan 0.000 0.477 69 Q N -1.408 118.131 119.800 -0.434 0.000 2.390 69 Q HA 0.122 4.462 4.340 -0.000 0.000 0.216 69 Q C 0.577 176.106 176.000 -0.785 0.000 0.916 69 Q CA 0.672 56.018 55.803 -0.762 0.000 0.911 69 Q CB 0.228 28.143 28.738 -1.371 0.000 1.035 69 Q HN 0.703 nan 8.270 nan 0.000 0.541 70 Y N -0.875 119.234 120.300 -0.318 0.000 2.588 70 Y HA 0.468 5.018 4.550 -0.000 0.000 0.247 70 Y C 0.818 176.622 175.900 -0.160 0.000 1.157 70 Y CA -0.082 57.823 58.100 -0.324 0.000 1.215 70 Y CB 1.116 39.203 38.460 -0.621 0.000 1.245 70 Y HN 0.113 nan 8.280 nan 0.000 0.534 71 G N 0.239 109.062 108.800 0.038 0.000 2.582 71 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.222 71 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.222 71 G C -0.490 174.543 174.900 0.222 0.000 1.311 71 G CA -0.686 44.483 45.100 0.115 0.000 0.915 71 G HN 0.006 nan 8.290 nan 0.000 0.528 72 T N 4.148 118.818 114.554 0.193 0.000 2.888 72 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 72 T C -1.429 173.347 174.700 0.127 0.000 1.001 72 T CA 0.470 62.671 62.100 0.169 0.000 1.147 72 T CB 1.056 70.035 68.868 0.186 0.000 0.931 72 T HN 0.647 nan 8.240 nan 0.000 0.541 73 P HA 0.256 nan 4.420 nan 0.000 0.282 73 P C -0.301 176.876 177.300 -0.205 0.000 1.249 73 P CA -0.636 62.251 63.100 -0.354 0.000 0.806 73 P CB 0.859 32.088 31.700 -0.784 0.000 0.984 74 S N 0.845 116.433 115.700 -0.187 0.000 2.624 74 S HA 0.140 4.610 4.470 -0.000 0.000 0.263 74 S C 1.307 175.843 174.600 -0.107 0.000 1.287 74 S CA -0.167 57.974 58.200 -0.098 0.000 0.990 74 S CB -0.212 62.942 63.200 -0.075 0.000 0.950 74 S HN 0.468 nan 8.310 nan 0.000 0.561 75 T N 0.630 115.172 114.554 -0.019 0.000 2.821 75 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 75 T C 1.636 176.224 174.700 -0.186 0.000 1.046 75 T CA 1.539 63.650 62.100 0.018 0.000 1.139 75 T CB -0.497 68.494 68.868 0.205 0.000 0.871 75 T HN 0.835 nan 8.240 nan 0.000 0.454 76 E N 0.517 120.592 120.200 -0.208 0.000 2.118 76 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 76 E C 1.970 178.354 176.600 -0.359 0.000 0.992 76 E CA 1.297 57.433 56.400 -0.441 0.000 0.804 76 E CB -0.038 29.572 29.700 -0.150 0.000 0.741 76 E HN 0.367 nan 8.360 nan 0.000 0.458 77 T N 0.195 114.590 114.554 -0.264 0.000 2.812 77 T HA -0.040 4.310 4.350 -0.000 0.000 0.264 77 T C 1.791 176.332 174.700 -0.265 0.000 1.042 77 T CA 1.087 63.020 62.100 -0.278 0.000 1.140 77 T CB -0.190 68.447 68.868 -0.384 0.000 0.870 77 T HN 0.332 nan 8.240 nan 0.000 0.445 78 A N 1.425 124.109 122.820 -0.227 0.000 1.933 78 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 78 A C 2.603 180.201 177.584 0.023 0.000 1.175 78 A CA 1.806 53.779 52.037 -0.108 0.000 0.628 78 A CB -1.016 17.981 19.000 -0.004 0.000 0.814 78 A HN 0.496 nan 8.150 nan 0.000 0.444 79 A N -0.961 121.787 122.820 -0.120 0.000 1.902 79 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 79 A C 2.468 180.005 177.584 -0.078 0.000 1.181 79 A CA 2.087 54.047 52.037 -0.128 0.000 0.623 79 A CB -0.917 17.712 19.000 -0.619 0.000 0.818 79 A HN 0.522 nan 8.150 nan 0.000 0.443 80 S N -0.673 114.926 115.700 -0.168 0.000 2.368 80 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 80 S C 1.912 176.454 174.600 -0.096 0.000 1.030 80 S CA 1.584 59.706 58.200 -0.131 0.000 0.999 80 S CB -0.443 62.663 63.200 -0.156 0.000 0.844 80 S HN 0.302 nan 8.310 nan 0.000 0.459 81 V N 1.067 120.900 119.914 -0.136 0.000 2.343 81 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 81 V C 2.063 178.065 176.094 -0.153 0.000 1.051 81 V CA 1.810 63.985 62.300 -0.210 0.000 1.036 81 V CB -0.880 30.761 31.823 -0.304 0.000 0.654 81 V HN 0.457 nan 8.190 nan 0.000 0.451 82 F N 0.734 120.629 119.950 -0.092 0.000 2.095 82 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 82 F C 2.484 178.268 175.800 -0.026 0.000 1.104 82 F CA 2.195 60.169 58.000 -0.043 0.000 1.232 82 F CB -0.477 38.506 39.000 -0.028 0.000 0.987 82 F HN 0.042 nan 8.300 nan 0.000 0.475 83 K N 0.330 120.828 120.400 0.163 0.000 2.032 83 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 83 K C 2.102 178.763 176.600 0.101 0.000 1.048 83 K CA 1.919 58.264 56.287 0.095 0.000 0.927 83 K CB -0.273 32.231 32.500 0.007 0.000 0.712 83 K HN 0.088 nan 8.250 nan 0.000 0.441 84 E N 0.836 121.063 120.200 0.045 0.000 2.070 84 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 84 E C 1.971 178.614 176.600 0.072 0.000 1.004 84 E CA 1.558 57.990 56.400 0.053 0.000 0.805 84 E CB -0.166 29.515 29.700 -0.031 0.000 0.744 84 E HN 0.366 nan 8.360 nan 0.000 0.451 85 L N -0.832 120.415 121.223 0.040 0.000 2.072 85 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 85 L C 2.541 179.458 176.870 0.078 0.000 1.079 85 L CA 0.959 55.825 54.840 0.043 0.000 0.752 85 L CB -0.301 41.771 42.059 0.023 0.000 0.906 85 L HN 0.314 nan 8.230 nan 0.000 0.436 86 C N -1.468 117.905 119.300 0.122 0.000 2.466 86 C HA -0.179 4.281 4.460 -0.000 0.000 0.278 86 C C 2.724 177.792 174.990 0.129 0.000 1.288 86 C CA 0.251 59.343 59.018 0.124 0.000 1.722 86 C CB -0.655 27.172 27.740 0.144 0.000 2.017 86 C HN 0.518 nan 8.230 nan 0.000 0.488 87 Y N 2.064 122.379 120.300 0.025 0.000 2.184 87 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 87 Y C 2.336 178.242 175.900 0.011 0.000 1.129 87 Y CA 1.990 60.099 58.100 0.015 0.000 1.144 87 Y CB -0.449 38.014 38.460 0.005 0.000 0.995 87 Y HN 0.179 nan 8.280 nan 0.000 0.513 88 E N 0.276 120.445 120.200 -0.053 0.000 2.338 88 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 88 E C 0.459 176.985 176.600 -0.124 0.000 1.007 88 E CA 0.926 57.241 56.400 -0.141 0.000 0.849 88 E CB -0.204 29.494 29.700 -0.004 0.000 0.774 88 E HN 0.469 nan 8.360 nan 0.000 0.506 89 N N -0.139 118.517 118.700 -0.073 0.000 2.351 89 N HA 0.014 4.754 4.740 -0.000 0.000 0.254 89 N C 0.506 175.990 175.510 -0.043 0.000 1.241 89 N CA 0.040 53.061 53.050 -0.048 0.000 0.883 89 N CB 0.650 39.131 38.487 -0.010 0.000 1.202 89 N HN 0.216 nan 8.380 nan 0.000 0.512 90 K N 0.059 120.412 120.400 -0.078 0.000 2.218 90 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 90 K C 0.466 177.046 176.600 -0.032 0.000 1.046 90 K CA 1.343 57.602 56.287 -0.047 0.000 0.933 90 K CB 0.089 32.543 32.500 -0.076 0.000 0.728 90 K HN -0.125 nan 8.250 nan 0.000 0.454 91 D N 1.007 121.380 120.400 -0.045 0.000 2.224 91 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 91 D C 1.033 177.325 176.300 -0.014 0.000 0.965 91 D CA 0.853 54.835 54.000 -0.029 0.000 0.852 91 D CB -0.039 40.740 40.800 -0.035 0.000 0.947 91 D HN 0.410 nan 8.370 nan 0.000 0.494 92 N N -0.275 118.418 118.700 -0.011 0.000 2.184 92 N HA 0.111 4.851 4.740 -0.000 0.000 0.206 92 N C 0.141 175.656 175.510 0.008 0.000 1.151 92 N CA 0.046 53.095 53.050 -0.001 0.000 0.878 92 N CB 1.702 40.187 38.487 -0.003 0.000 1.014 92 N HN 0.153 nan 8.380 nan 0.000 0.512 93 L N 0.394 121.625 121.223 0.012 0.000 2.333 93 L HA 0.488 4.828 4.340 -0.000 0.000 0.269 93 L C -0.268 176.618 176.870 0.027 0.000 1.010 93 L CA -0.490 54.365 54.840 0.024 0.000 0.818 93 L CB 2.198 44.278 42.059 0.035 0.000 1.306 93 L HN -0.233 nan 8.230 nan 0.000 0.430 94 T N 1.789 116.362 114.554 0.031 0.000 3.009 94 T HA 0.681 5.031 4.350 -0.000 0.000 0.346 94 T C -0.680 174.043 174.700 0.037 0.000 1.092 94 T CA -0.484 61.634 62.100 0.031 0.000 1.080 94 T CB 1.130 70.013 68.868 0.026 0.000 1.037 94 T HN 0.650 nan 8.240 nan 0.000 0.487 95 A N 2.040 124.885 122.820 0.042 0.000 2.429 95 A HA 0.812 5.132 4.320 -0.000 0.000 0.289 95 A C 0.006 177.612 177.584 0.036 0.000 1.043 95 A CA -0.859 51.205 52.037 0.045 0.000 0.722 95 A CB 1.347 20.387 19.000 0.067 0.000 1.243 95 A HN 0.807 nan 8.150 nan 0.000 0.415 96 G N 1.861 110.673 108.800 0.021 0.000 2.533 96 G HA2 0.579 4.539 3.960 -0.000 0.000 0.310 96 G HA3 0.579 4.539 3.960 -0.000 0.000 0.310 96 G C -0.744 174.144 174.900 -0.019 0.000 1.266 96 G CA -0.271 44.834 45.100 0.009 0.000 0.967 96 G HN 0.639 nan 8.290 nan 0.000 0.493 97 I N 2.571 123.109 120.570 -0.053 0.000 2.433 97 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 97 I C -0.362 175.664 176.117 -0.152 0.000 1.001 97 I CA -0.844 60.369 61.300 -0.145 0.000 1.119 97 I CB 2.365 40.181 38.000 -0.306 0.000 1.289 97 I HN 0.226 nan 8.210 nan 0.000 0.438 98 I N 6.428 126.920 120.570 -0.130 0.000 2.362 98 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 98 I C -0.581 175.484 176.117 -0.087 0.000 0.994 98 I CA -0.843 60.414 61.300 -0.071 0.000 1.158 98 I CB 1.767 39.752 38.000 -0.025 0.000 1.315 98 I HN 0.156 nan 8.210 nan 0.000 0.451 99 V N 5.671 125.563 119.914 -0.037 0.000 2.398 99 V HA 0.738 4.858 4.120 -0.000 0.000 0.286 99 V C 0.209 176.404 176.094 0.168 0.000 1.026 99 V CA -0.407 61.910 62.300 0.027 0.000 0.868 99 V CB 1.381 33.222 31.823 0.029 0.000 0.982 99 V HN 0.847 nan 8.190 nan 0.000 0.443 100 A N 3.595 126.532 122.820 0.195 0.000 2.414 100 A HA 1.013 5.333 4.320 -0.000 0.000 0.306 100 A C -0.046 177.693 177.584 0.258 0.000 1.054 100 A CA -0.077 52.085 52.037 0.209 0.000 0.724 100 A CB 2.015 21.115 19.000 0.167 0.000 1.267 100 A HN 1.201 nan 8.150 nan 0.000 0.418 101 G N -0.623 108.325 108.800 0.246 0.000 2.684 101 G HA2 0.545 4.505 3.960 -0.000 0.000 0.290 101 G HA3 0.545 4.505 3.960 -0.000 0.000 0.290 101 G C -2.143 172.906 174.900 0.249 0.000 1.425 101 G CA -0.426 44.835 45.100 0.267 0.000 0.822 101 G HN 0.988 nan 8.290 nan 0.000 0.482 102 Y N 0.637 121.018 120.300 0.135 0.000 2.376 102 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 102 Y C -1.166 174.787 175.900 0.088 0.000 0.965 102 Y CA -0.686 57.465 58.100 0.084 0.000 1.078 102 Y CB 2.427 40.920 38.460 0.055 0.000 1.193 102 Y HN 0.542 nan 8.280 nan 0.000 0.452 103 D N 2.650 122.596 120.400 -0.758 0.000 2.547 103 D HA 0.169 4.809 4.640 -0.000 0.000 0.231 103 D C -0.009 175.854 176.300 -0.728 0.000 1.099 103 D CA -0.344 53.373 54.000 -0.471 0.000 0.901 103 D CB 1.867 42.532 40.800 -0.226 0.000 1.478 103 D HN 0.713 nan 8.370 nan 0.000 0.471 104 D N 0.231 120.452 120.400 -0.299 0.000 2.213 104 D HA -0.102 4.538 4.640 -0.000 0.000 0.205 104 D C 1.356 177.580 176.300 -0.127 0.000 0.961 104 D CA 0.549 54.453 54.000 -0.161 0.000 0.853 104 D CB 0.583 41.381 40.800 -0.004 0.000 0.967 104 D HN 0.093 nan 8.370 nan 0.000 0.496 105 K N 0.865 121.199 120.400 -0.111 0.000 2.044 105 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 105 K C 1.469 178.016 176.600 -0.087 0.000 1.049 105 K CA 0.668 56.913 56.287 -0.070 0.000 0.945 105 K CB -0.074 32.400 32.500 -0.043 0.000 0.724 105 K HN 0.121 nan 8.250 nan 0.000 0.440 106 N N 1.161 119.785 118.700 -0.126 0.000 2.353 106 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 106 N C 0.360 175.785 175.510 -0.142 0.000 1.098 106 N CA 0.108 53.094 53.050 -0.107 0.000 0.872 106 N CB 0.718 39.165 38.487 -0.067 0.000 0.970 106 N HN 0.202 nan 8.380 nan 0.000 0.467 107 K N -0.737 119.498 120.400 -0.274 0.000 1.789 107 K HA -0.175 4.145 4.320 -0.000 0.000 0.500 107 K C 0.161 176.643 176.600 -0.196 0.000 1.852 107 K CA 1.104 57.247 56.287 -0.240 0.000 0.769 107 K CB -1.436 31.041 32.500 -0.038 0.000 1.303 107 K HN 0.237 nan 8.250 nan 0.000 0.656 108 G N 1.017 109.844 108.800 0.045 0.000 2.395 108 G HA2 0.484 4.444 3.960 -0.000 0.000 0.283 108 G HA3 0.484 4.444 3.960 -0.000 0.000 0.283 108 G C -1.036 173.896 174.900 0.054 0.000 1.178 108 G CA -0.180 44.987 45.100 0.112 0.000 0.837 108 G HN 0.410 nan 8.290 nan 0.000 0.518 109 E N -0.082 120.163 120.200 0.074 0.000 2.314 109 E HA 0.484 4.834 4.350 -0.000 0.000 0.272 109 E C -1.346 175.259 176.600 0.009 0.000 0.884 109 E CA -0.722 55.684 56.400 0.009 0.000 0.753 109 E CB 3.045 32.781 29.700 0.058 0.000 1.213 109 E HN 0.255 nan 8.360 nan 0.000 0.432 110 V N 2.788 122.599 119.914 -0.171 0.000 2.588 110 V HA 0.421 4.541 4.120 -0.000 0.000 0.304 110 V C -1.493 174.391 176.094 -0.351 0.000 1.042 110 V CA -0.747 61.482 62.300 -0.118 0.000 0.877 110 V CB 1.090 32.880 31.823 -0.055 0.000 0.996 110 V HN 0.585 nan 8.190 nan 0.000 0.425 111 Y N 1.573 121.874 120.300 0.001 0.000 2.373 111 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 111 Y C 0.340 176.225 175.900 -0.024 0.000 0.979 111 Y CA -0.520 57.576 58.100 -0.008 0.000 1.080 111 Y CB 2.393 40.848 38.460 -0.008 0.000 1.190 111 Y HN 0.535 nan 8.280 nan 0.000 0.446 112 T N 5.130 119.757 114.554 0.121 0.000 2.779 112 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 112 T C -0.753 174.023 174.700 0.127 0.000 0.987 112 T CA -0.456 61.686 62.100 0.071 0.000 0.966 112 T CB 0.123 68.995 68.868 0.006 0.000 0.933 112 T HN 0.521 nan 8.240 nan 0.000 0.442 113 I N 8.922 129.531 120.570 0.065 0.000 2.428 113 I HA 0.336 4.506 4.170 -0.000 0.000 0.279 113 I C -2.016 174.141 176.117 0.066 0.000 1.040 113 I CA -2.236 59.109 61.300 0.076 0.000 1.171 113 I CB 1.738 39.756 38.000 0.031 0.000 1.312 113 I HN 0.440 nan 8.210 nan 0.000 0.470 114 P HA 0.131 nan 4.420 nan 0.000 0.277 114 P C 0.977 178.320 177.300 0.073 0.000 1.271 114 P CA -0.546 62.595 63.100 0.068 0.000 0.795 114 P CB 1.517 33.255 31.700 0.064 0.000 1.101 115 L N 1.130 122.385 121.223 0.053 0.000 2.085 115 L HA -0.212 4.128 4.340 -0.000 0.000 0.218 115 L C 2.674 179.587 176.870 0.072 0.000 1.080 115 L CA 2.871 57.742 54.840 0.053 0.000 0.776 115 L CB -1.942 40.139 42.059 0.035 0.000 0.891 115 L HN 0.639 nan 8.230 nan 0.000 0.437 116 G N -2.711 106.143 108.800 0.089 0.000 2.484 116 G HA2 0.200 4.160 3.960 -0.000 0.000 0.218 116 G HA3 0.200 4.160 3.960 -0.000 0.000 0.218 116 G C 1.217 176.228 174.900 0.184 0.000 1.130 116 G CA 0.729 45.900 45.100 0.119 0.000 0.784 116 G HN 0.773 nan 8.290 nan 0.000 0.543 117 G N -0.753 108.148 108.800 0.168 0.000 2.168 117 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.197 117 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.197 117 G C 0.472 175.437 174.900 0.108 0.000 0.997 117 G CA 0.523 45.743 45.100 0.201 0.000 0.658 117 G HN 1.352 nan 8.290 nan 0.000 0.513 118 S N -0.721 115.028 115.700 0.082 0.000 2.601 118 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 118 S C 0.078 174.620 174.600 -0.098 0.000 1.305 118 S CA -0.347 57.825 58.200 -0.047 0.000 1.022 118 S CB 2.694 65.912 63.200 0.030 0.000 0.940 118 S HN 1.019 nan 8.310 nan 0.000 0.525 119 V N 3.126 122.870 119.914 -0.283 0.000 2.495 119 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 119 V C -0.580 175.264 176.094 -0.416 0.000 1.031 119 V CA -0.621 61.570 62.300 -0.181 0.000 0.871 119 V CB 1.294 33.074 31.823 -0.073 0.000 0.988 119 V HN 0.944 nan 8.190 nan 0.000 0.432 120 H N 3.487 122.597 119.070 0.065 0.000 2.744 120 H HA 0.379 4.935 4.556 -0.000 0.000 0.339 120 H C -0.622 174.699 175.328 -0.011 0.000 1.004 120 H CA -0.731 55.329 56.048 0.021 0.000 1.257 120 H CB 2.383 32.130 29.762 -0.024 0.000 1.552 120 H HN 0.538 nan 8.280 nan 0.000 0.522 121 K N 4.547 124.953 120.400 0.009 0.000 2.258 121 K HA 0.493 4.813 4.320 -0.000 0.000 0.284 121 K C -1.040 175.447 176.600 -0.188 0.000 1.051 121 K CA -0.306 55.813 56.287 -0.279 0.000 0.923 121 K CB 0.581 32.882 32.500 -0.330 0.000 1.046 121 K HN 0.490 nan 8.250 nan 0.000 0.474 122 L N 4.601 125.685 121.223 -0.232 0.000 2.403 122 L HA 0.375 4.715 4.340 -0.000 0.000 0.253 122 L C -2.028 174.745 176.870 -0.161 0.000 1.045 122 L CA -2.186 52.544 54.840 -0.184 0.000 0.845 122 L CB 2.185 44.102 42.059 -0.236 0.000 1.447 122 L HN 0.467 nan 8.230 nan 0.000 0.411 123 P HA -0.069 nan 4.420 nan 0.000 0.217 123 P C -1.328 175.965 177.300 -0.012 0.000 1.151 123 P CA 1.228 64.335 63.100 0.012 0.000 0.828 123 P CB 0.170 31.930 31.700 0.099 0.000 0.788 124 Y N -3.431 116.651 120.300 -0.364 0.000 2.624 124 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 124 Y C -1.895 173.868 175.900 -0.228 0.000 1.155 124 Y CA -2.337 55.587 58.100 -0.293 0.000 1.046 124 Y CB 0.501 38.678 38.460 -0.471 0.000 1.316 124 Y HN -0.137 nan 8.280 nan 0.000 0.457 125 A N 2.672 125.336 122.820 -0.260 0.000 2.549 125 A HA 0.833 5.153 4.320 -0.000 0.000 0.297 125 A C -1.485 176.000 177.584 -0.164 0.000 1.061 125 A CA -0.561 51.269 52.037 -0.345 0.000 0.690 125 A CB 1.279 20.155 19.000 -0.208 0.000 1.287 125 A HN 1.330 nan 8.150 nan 0.000 0.402 126 I N -1.400 119.035 120.570 -0.225 0.000 2.689 126 I HA 0.990 5.160 4.170 -0.000 0.000 0.299 126 I C -0.179 175.858 176.117 -0.132 0.000 1.059 126 I CA -0.862 60.346 61.300 -0.154 0.000 1.055 126 I CB 2.104 39.973 38.000 -0.217 0.000 1.243 126 I HN 1.084 nan 8.210 nan 0.000 0.425 127 A N 3.094 125.872 122.820 -0.069 0.000 2.524 127 A HA 0.997 5.317 4.320 -0.000 0.000 0.303 127 A C -0.132 177.445 177.584 -0.012 0.000 1.195 127 A CA -0.438 51.581 52.037 -0.030 0.000 0.651 127 A CB 0.672 19.656 19.000 -0.026 0.000 1.323 127 A HN 2.324 nan 8.150 nan 0.000 0.479 128 G N -1.417 107.384 108.800 0.001 0.000 2.699 128 G HA2 0.251 4.211 3.960 -0.000 0.000 0.686 128 G HA3 0.251 4.211 3.960 -0.000 0.000 0.686 128 G C 0.719 175.624 174.900 0.008 0.000 1.301 128 G CA 0.459 45.564 45.100 0.008 0.000 0.816 128 G HN 2.217 nan 8.290 nan 0.000 0.595 129 S N -0.703 115.006 115.700 0.016 0.000 2.419 129 S HA 0.074 4.544 4.470 -0.000 0.000 0.233 129 S C 2.424 177.019 174.600 -0.007 0.000 1.016 129 S CA 1.897 60.100 58.200 0.005 0.000 0.974 129 S CB -0.172 63.052 63.200 0.039 0.000 0.786 129 S HN 2.134 nan 8.310 nan 0.000 0.492 130 G N 1.581 110.419 108.800 0.063 0.000 2.650 130 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.214 130 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.214 130 G C 1.541 176.489 174.900 0.080 0.000 1.136 130 G CA 0.643 45.841 45.100 0.162 0.000 0.789 130 G HN 0.720 nan 8.290 nan 0.000 0.536 131 S N 1.168 116.872 115.700 0.006 0.000 2.419 131 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 131 S C 2.413 177.074 174.600 0.101 0.000 1.016 131 S CA 1.954 60.167 58.200 0.022 0.000 0.974 131 S CB -0.959 62.245 63.200 0.007 0.000 0.786 131 S HN 0.416 nan 8.310 nan 0.000 0.492 132 T N 0.334 114.822 114.554 -0.109 0.000 2.737 132 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 132 T C 1.317 175.954 174.700 -0.104 0.000 1.040 132 T CA 1.310 63.300 62.100 -0.183 0.000 1.142 132 T CB -0.991 67.520 68.868 -0.595 0.000 0.861 132 T HN 0.429 nan 8.240 nan 0.000 0.456 133 F N 2.036 122.084 119.950 0.164 0.000 2.451 133 F HA 0.282 4.809 4.527 -0.000 0.000 0.299 133 F C 1.950 177.835 175.800 0.141 0.000 1.101 133 F CA -0.485 57.581 58.000 0.110 0.000 1.436 133 F CB -0.711 38.367 39.000 0.129 0.000 1.074 133 F HN 0.358 nan 8.300 nan 0.000 0.553 134 I N -5.120 115.624 120.570 0.290 0.000 3.927 134 I HA 0.170 4.340 4.170 -0.000 0.000 0.332 134 I C 1.170 177.411 176.117 0.205 0.000 1.485 134 I CA -0.186 61.255 61.300 0.235 0.000 1.131 134 I CB -0.723 37.366 38.000 0.148 0.000 1.092 134 I HN -0.124 nan 8.210 nan 0.000 0.410 135 Y N 2.696 123.065 120.300 0.115 0.000 2.181 135 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 135 Y C 2.670 178.651 175.900 0.135 0.000 1.146 135 Y CA 2.331 60.492 58.100 0.101 0.000 1.164 135 Y CB -0.468 38.011 38.460 0.033 0.000 0.982 135 Y HN 0.310 nan 8.280 nan 0.000 0.515 136 G N -1.594 107.377 108.800 0.284 0.000 2.404 136 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.215 136 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.215 136 G C 1.570 176.598 174.900 0.212 0.000 1.174 136 G CA 0.914 46.140 45.100 0.210 0.000 0.780 136 G HN 0.449 nan 8.290 nan 0.000 0.537 137 Y N 0.988 121.361 120.300 0.122 0.000 2.128 137 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 137 Y C 2.959 178.947 175.900 0.147 0.000 1.154 137 Y CA 1.652 59.818 58.100 0.111 0.000 1.149 137 Y CB -0.568 37.945 38.460 0.089 0.000 0.976 137 Y HN 0.259 nan 8.280 nan 0.000 0.505 138 C N -0.024 119.425 119.300 0.247 0.000 2.429 138 C HA -0.184 4.276 4.460 -0.000 0.000 0.277 138 C C 2.473 177.593 174.990 0.217 0.000 1.262 138 C CA 1.555 60.718 59.018 0.242 0.000 1.733 138 C CB -1.241 26.655 27.740 0.260 0.000 2.010 138 C HN 0.677 nan 8.230 nan 0.000 0.483 139 D N 0.286 120.813 120.400 0.212 0.000 2.178 139 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 139 D C 2.268 178.629 176.300 0.101 0.000 0.980 139 D CA 1.086 55.205 54.000 0.197 0.000 0.842 139 D CB 0.011 40.920 40.800 0.181 0.000 0.948 139 D HN 0.233 nan 8.370 nan 0.000 0.472 140 K N -0.043 120.376 120.400 0.032 0.000 2.116 140 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 140 K C 1.475 178.012 176.600 -0.104 0.000 1.052 140 K CA 0.814 57.078 56.287 -0.038 0.000 0.952 140 K CB -0.228 32.233 32.500 -0.064 0.000 0.729 140 K HN 0.212 nan 8.250 nan 0.000 0.446 141 N N -0.621 117.984 118.700 -0.159 0.000 2.356 141 N HA 0.010 4.750 4.740 -0.000 0.000 0.178 141 N C 0.067 175.397 175.510 -0.299 0.000 1.075 141 N CA -0.199 52.734 53.050 -0.195 0.000 0.889 141 N CB 0.130 38.452 38.487 -0.275 0.000 0.999 141 N HN -0.007 nan 8.380 nan 0.000 0.464 142 F N 2.123 121.780 119.950 -0.489 0.000 2.484 142 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 142 F C 0.103 175.632 175.800 -0.452 0.000 1.101 142 F CA -0.325 57.175 58.000 -0.833 0.000 1.251 142 F CB 0.459 38.911 39.000 -0.912 0.000 1.132 142 F HN -0.208 nan 8.300 nan 0.000 0.570 143 R N 4.256 123.933 120.500 -1.372 0.000 2.673 143 R HA 0.264 4.604 4.340 -0.000 0.000 0.281 143 R C -1.028 174.546 176.300 -1.209 0.000 0.991 143 R CA -1.026 54.517 56.100 -0.928 0.000 0.896 143 R CB 1.952 31.935 30.300 -0.528 0.000 1.201 143 R HN 0.661 nan 8.270 nan 0.000 0.457 144 E N 1.057 120.851 120.200 -0.677 0.000 2.373 144 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 144 E C -0.376 176.082 176.600 -0.237 0.000 1.073 144 E CA 0.069 56.241 56.400 -0.380 0.000 0.894 144 E CB 0.446 30.099 29.700 -0.078 0.000 1.008 144 E HN 0.586 nan 8.360 nan 0.000 0.420 145 N N 0.980 119.613 118.700 -0.110 0.000 2.776 145 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 145 N C -0.562 174.929 175.510 -0.032 0.000 1.112 145 N CA -0.016 53.010 53.050 -0.040 0.000 0.733 145 N CB -1.042 37.420 38.487 -0.042 0.000 1.097 145 N HN 0.400 nan 8.380 nan 0.000 0.558 146 M N 0.454 120.015 119.600 -0.066 0.000 2.167 146 M HA 0.136 4.616 4.480 -0.000 0.000 0.300 146 M C 1.277 177.625 176.300 0.079 0.000 1.171 146 M CA 0.220 55.479 55.300 -0.069 0.000 1.171 146 M CB 0.403 32.894 32.600 -0.181 0.000 1.396 146 M HN 0.282 nan 8.290 nan 0.000 0.466 147 S N -0.192 115.517 115.700 0.015 0.000 2.707 147 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 147 S C 0.702 175.229 174.600 -0.122 0.000 1.179 147 S CA -0.834 57.403 58.200 0.061 0.000 0.992 147 S CB 1.436 64.644 63.200 0.013 0.000 1.030 147 S HN 0.786 nan 8.310 nan 0.000 0.554 148 K N 1.024 121.343 120.400 -0.135 0.000 2.009 148 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 148 K C 1.969 178.400 176.600 -0.283 0.000 1.049 148 K CA 2.068 58.090 56.287 -0.442 0.000 0.929 148 K CB -0.624 31.803 32.500 -0.121 0.000 0.714 148 K HN 0.858 nan 8.250 nan 0.000 0.440 149 E N 0.697 120.819 120.200 -0.129 0.000 2.070 149 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 149 E C 1.961 178.506 176.600 -0.093 0.000 1.004 149 E CA 1.784 58.134 56.400 -0.084 0.000 0.805 149 E CB -0.321 29.354 29.700 -0.041 0.000 0.744 149 E HN 0.474 nan 8.360 nan 0.000 0.451 150 E N 0.415 120.558 120.200 -0.095 0.000 2.077 150 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 150 E C 2.195 178.754 176.600 -0.068 0.000 0.989 150 E CA 1.587 57.942 56.400 -0.075 0.000 0.800 150 E CB -0.131 29.515 29.700 -0.091 0.000 0.746 150 E HN 0.273 nan 8.360 nan 0.000 0.452 151 T N 0.773 115.233 114.554 -0.157 0.000 2.777 151 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 151 T C 2.114 176.787 174.700 -0.046 0.000 1.040 151 T CA 0.823 62.854 62.100 -0.115 0.000 1.141 151 T CB -0.133 68.515 68.868 -0.367 0.000 0.868 151 T HN -0.027 nan 8.240 nan 0.000 0.444 152 V N 2.073 121.907 119.914 -0.133 0.000 2.407 152 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 152 V C 2.327 178.338 176.094 -0.139 0.000 1.055 152 V CA 1.696 63.936 62.300 -0.101 0.000 1.049 152 V CB -0.540 31.240 31.823 -0.070 0.000 0.662 152 V HN 0.415 nan 8.190 nan 0.000 0.455 153 D N -0.549 119.788 120.400 -0.104 0.000 2.097 153 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 153 D C 1.873 178.177 176.300 0.006 0.000 0.984 153 D CA 1.222 55.143 54.000 -0.132 0.000 0.826 153 D CB -0.333 40.449 40.800 -0.030 0.000 0.973 153 D HN 0.438 nan 8.370 nan 0.000 0.460 154 F N 1.611 121.550 119.950 -0.019 0.000 2.095 154 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 154 F C 2.158 177.992 175.800 0.057 0.000 1.104 154 F CA 1.234 59.277 58.000 0.071 0.000 1.232 154 F CB -0.418 38.589 39.000 0.012 0.000 0.987 154 F HN -0.119 nan 8.300 nan 0.000 0.475 155 I N 0.156 120.689 120.570 -0.061 0.000 2.226 155 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 155 I C 2.517 178.494 176.117 -0.234 0.000 1.100 155 I CA 1.665 62.843 61.300 -0.203 0.000 1.374 155 I CB -0.607 37.355 38.000 -0.064 0.000 1.057 155 I HN 0.146 nan 8.210 nan 0.000 0.413 156 K N 0.433 120.673 120.400 -0.267 0.000 2.057 156 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 156 K C 2.096 178.508 176.600 -0.313 0.000 1.049 156 K CA 1.709 57.762 56.287 -0.389 0.000 0.931 156 K CB -0.123 32.001 32.500 -0.627 0.000 0.714 156 K HN 0.401 nan 8.250 nan 0.000 0.440 157 H N -0.871 118.100 119.070 -0.165 0.000 2.363 157 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 157 H C 2.250 177.411 175.328 -0.280 0.000 1.074 157 H CA 1.452 57.408 56.048 -0.153 0.000 1.354 157 H CB 0.233 30.002 29.762 0.012 0.000 1.397 157 H HN 0.148 nan 8.280 nan 0.000 0.516 158 S N 0.636 116.256 115.700 -0.133 0.000 2.351 158 S HA -0.150 4.320 4.470 -0.000 0.000 0.220 158 S C 2.176 176.668 174.600 -0.181 0.000 1.035 158 S CA 1.118 59.193 58.200 -0.209 0.000 1.031 158 S CB -0.344 62.667 63.200 -0.313 0.000 0.928 158 S HN 0.272 nan 8.310 nan 0.000 0.433 159 L N 1.946 123.051 121.223 -0.198 0.000 2.191 159 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 159 L C 2.703 179.440 176.870 -0.221 0.000 1.103 159 L CA 1.324 56.048 54.840 -0.192 0.000 0.769 159 L CB -0.938 40.985 42.059 -0.227 0.000 0.908 159 L HN 0.440 nan 8.230 nan 0.000 0.438 160 S N -1.264 114.300 115.700 -0.228 0.000 2.383 160 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 160 S C 1.951 176.507 174.600 -0.072 0.000 1.026 160 S CA 0.530 58.654 58.200 -0.127 0.000 0.981 160 S CB -0.200 63.026 63.200 0.043 0.000 0.818 160 S HN 0.370 nan 8.310 nan 0.000 0.472 161 Q N 1.581 121.322 119.800 -0.099 0.000 2.046 161 Q HA 0.143 4.483 4.340 -0.000 0.000 0.200 161 Q C 2.673 178.719 176.000 0.077 0.000 0.975 161 Q CA 1.701 57.477 55.803 -0.044 0.000 0.836 161 Q CB -1.076 27.610 28.738 -0.087 0.000 0.896 161 Q HN 0.684 nan 8.270 nan 0.000 0.428 162 A N 0.926 123.800 122.820 0.091 0.000 1.908 162 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 162 A C 2.155 179.824 177.584 0.141 0.000 1.181 162 A CA 1.389 53.547 52.037 0.201 0.000 0.627 162 A CB -0.758 18.308 19.000 0.110 0.000 0.818 162 A HN 0.354 nan 8.150 nan 0.000 0.445 163 I N -0.806 119.770 120.570 0.011 0.000 2.394 163 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 163 I C 2.495 178.581 176.117 -0.052 0.000 1.136 163 I CA 1.651 62.949 61.300 -0.004 0.000 1.425 163 I CB -0.239 37.739 38.000 -0.036 0.000 1.079 163 I HN 0.428 nan 8.210 nan 0.000 0.425 164 K N 0.859 121.156 120.400 -0.173 0.000 2.026 164 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 164 K C 1.943 178.179 176.600 -0.608 0.000 1.048 164 K CA 1.937 57.943 56.287 -0.468 0.000 0.929 164 K CB -0.209 31.838 32.500 -0.755 0.000 0.713 164 K HN 0.269 nan 8.250 nan 0.000 0.439 165 W N 0.804 121.991 121.300 -0.189 0.000 2.576 165 W HA 0.068 4.728 4.660 -0.000 0.000 0.275 165 W C 0.396 176.696 176.519 -0.366 0.000 1.241 165 W CA -0.535 56.557 57.345 -0.422 0.000 1.328 165 W CB 0.029 28.965 29.460 -0.873 0.000 1.092 165 W HN 0.081 nan 8.180 nan 0.000 0.586 166 D N -0.332 120.132 120.400 0.106 0.000 2.280 166 D HA 0.196 4.836 4.640 -0.000 0.000 0.243 166 D C 1.401 177.780 176.300 0.131 0.000 1.129 166 D CA 0.176 54.332 54.000 0.260 0.000 0.848 166 D CB 1.534 42.593 40.800 0.431 0.000 1.107 166 D HN 0.041 nan 8.370 nan 0.000 0.471 167 G N 1.960 110.830 108.800 0.116 0.000 2.484 167 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 167 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 167 G C 1.206 176.146 174.900 0.066 0.000 1.130 167 G CA 0.147 45.289 45.100 0.070 0.000 0.784 167 G HN 0.495 nan 8.290 nan 0.000 0.543 168 S N 0.169 115.923 115.700 0.090 0.000 2.603 168 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 168 S C 0.618 175.251 174.600 0.056 0.000 0.967 168 S CA -0.108 58.133 58.200 0.067 0.000 0.920 168 S CB 0.172 63.417 63.200 0.075 0.000 0.773 168 S HN 0.197 nan 8.310 nan 0.000 0.529 169 S N 0.305 116.043 115.700 0.063 0.000 2.513 169 S HA 0.845 5.315 4.470 -0.000 0.000 0.299 169 S C 0.224 174.844 174.600 0.033 0.000 1.087 169 S CA -0.581 57.645 58.200 0.043 0.000 1.012 169 S CB 2.050 65.285 63.200 0.058 0.000 1.044 169 S HN 0.505 nan 8.310 nan 0.000 0.485 170 G N 0.032 108.846 108.800 0.024 0.000 2.325 170 G HA2 0.613 4.573 3.960 -0.000 0.000 0.295 170 G HA3 0.613 4.573 3.960 -0.000 0.000 0.295 170 G C -0.065 174.871 174.900 0.061 0.000 1.274 170 G CA 0.446 45.579 45.100 0.055 0.000 0.857 170 G HN 1.560 nan 8.290 nan 0.000 0.499 171 G N -1.861 107.004 108.800 0.109 0.000 2.520 171 G HA2 0.305 4.265 3.960 -0.000 0.000 0.248 171 G HA3 0.305 4.265 3.960 -0.000 0.000 0.248 171 G C 0.541 175.551 174.900 0.184 0.000 1.161 171 G CA 1.229 46.393 45.100 0.106 0.000 0.946 171 G HN 2.330 nan 8.290 nan 0.000 0.565 172 V N -1.045 118.925 119.914 0.092 0.000 2.975 172 V HA 0.845 4.965 4.120 -0.000 0.000 0.318 172 V C 0.646 176.709 176.094 -0.051 0.000 1.077 172 V CA -1.181 61.160 62.300 0.067 0.000 1.000 172 V CB 1.768 33.546 31.823 -0.076 0.000 1.066 172 V HN 0.925 nan 8.190 nan 0.000 0.452 173 I N 2.443 122.963 120.570 -0.083 0.000 2.330 173 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 173 I C 0.280 176.376 176.117 -0.035 0.000 1.001 173 I CA -0.391 60.842 61.300 -0.111 0.000 1.193 173 I CB 1.157 39.062 38.000 -0.157 0.000 1.345 173 I HN 0.653 nan 8.210 nan 0.000 0.461 174 R N 6.993 127.460 120.500 -0.055 0.000 2.540 174 R HA 0.790 5.130 4.340 -0.000 0.000 0.287 174 R C -0.810 175.470 176.300 -0.035 0.000 0.980 174 R CA -0.733 55.326 56.100 -0.068 0.000 0.966 174 R CB 2.236 32.504 30.300 -0.053 0.000 1.106 174 R HN 0.532 nan 8.270 nan 0.000 0.480 175 M N 1.319 120.884 119.600 -0.059 0.000 2.531 175 M HA 0.441 4.921 4.480 -0.000 0.000 0.286 175 M C -1.292 174.932 176.300 -0.127 0.000 1.232 175 M CA -1.096 54.175 55.300 -0.048 0.000 0.877 175 M CB 2.883 35.501 32.600 0.029 0.000 1.726 175 M HN 0.216 nan 8.290 nan 0.000 0.463 176 V N 2.506 122.317 119.914 -0.172 0.000 2.482 176 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 176 V C -0.751 175.195 176.094 -0.247 0.000 1.026 176 V CA -0.760 61.341 62.300 -0.332 0.000 0.856 176 V CB 2.165 33.592 31.823 -0.660 0.000 1.001 176 V HN 0.641 nan 8.190 nan 0.000 0.424 177 V N 6.358 126.157 119.914 -0.191 0.000 2.407 177 V HA 0.480 4.600 4.120 -0.000 0.000 0.278 177 V C -0.437 175.595 176.094 -0.102 0.000 1.037 177 V CA -0.582 61.675 62.300 -0.072 0.000 0.900 177 V CB 1.430 33.239 31.823 -0.023 0.000 0.983 177 V HN 0.523 nan 8.190 nan 0.000 0.459 178 L N 5.957 127.158 121.223 -0.037 0.000 2.316 178 L HA 0.762 5.102 4.340 -0.000 0.000 0.280 178 L C 0.335 177.089 176.870 -0.193 0.000 1.006 178 L CA 0.438 55.236 54.840 -0.069 0.000 0.836 178 L CB 1.544 43.619 42.059 0.026 0.000 1.221 178 L HN 1.019 nan 8.230 nan 0.000 0.418 179 T N -0.898 113.422 114.554 -0.390 0.000 2.696 179 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 179 T C 0.929 175.111 174.700 -0.862 0.000 1.095 179 T CA -0.089 61.498 62.100 -0.855 0.000 1.026 179 T CB 1.165 69.785 68.868 -0.413 0.000 1.390 179 T HN 0.284 nan 8.240 nan 0.000 0.513 180 A N 0.223 122.577 122.820 -0.777 0.000 1.972 180 A HA 0.289 4.609 4.320 -0.000 0.000 0.219 180 A C 2.503 180.032 177.584 -0.093 0.000 1.169 180 A CA 2.005 53.923 52.037 -0.199 0.000 0.635 180 A CB -1.534 17.465 19.000 -0.002 0.000 0.810 180 A HN 1.347 nan 8.150 nan 0.000 0.446 181 A N -1.672 121.076 122.820 -0.121 0.000 1.972 181 A HA 0.397 4.717 4.320 -0.000 0.000 0.219 181 A C 1.566 179.127 177.584 -0.039 0.000 1.169 181 A CA 2.057 54.061 52.037 -0.056 0.000 0.635 181 A CB -0.630 18.340 19.000 -0.050 0.000 0.810 181 A HN 1.822 nan 8.150 nan 0.000 0.446 182 G N -3.032 105.731 108.800 -0.062 0.000 2.366 182 G HA2 0.318 4.278 3.960 -0.000 0.000 0.190 182 G HA3 0.318 4.278 3.960 -0.000 0.000 0.190 182 G C -1.318 173.562 174.900 -0.032 0.000 1.299 182 G CA -0.074 45.015 45.100 -0.019 0.000 1.056 182 G HN 0.705 nan 8.290 nan 0.000 0.468 183 V N 1.312 121.218 119.914 -0.014 0.000 2.443 183 V HA 0.660 4.780 4.120 -0.000 0.000 0.293 183 V C -0.382 175.672 176.094 -0.067 0.000 1.021 183 V CA -0.442 61.828 62.300 -0.050 0.000 0.848 183 V CB 1.458 33.297 31.823 0.027 0.000 0.998 183 V HN 0.804 nan 8.190 nan 0.000 0.424 184 E N 4.610 124.746 120.200 -0.108 0.000 2.187 184 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 184 E C -0.828 175.689 176.600 -0.138 0.000 0.896 184 E CA -0.922 55.423 56.400 -0.093 0.000 0.766 184 E CB 1.351 31.011 29.700 -0.067 0.000 1.142 184 E HN 0.463 nan 8.360 nan 0.000 0.408 185 R N 4.361 124.791 120.500 -0.117 0.000 2.255 185 R HA 0.454 4.794 4.340 -0.000 0.000 0.326 185 R C -0.677 175.530 176.300 -0.155 0.000 0.986 185 R CA -0.510 55.509 56.100 -0.135 0.000 0.847 185 R CB 0.703 30.953 30.300 -0.083 0.000 1.111 185 R HN 0.554 nan 8.270 nan 0.000 0.452 186 L N 3.981 125.084 121.223 -0.200 0.000 2.333 186 L HA 0.671 5.011 4.340 -0.000 0.000 0.269 186 L C -0.154 176.448 176.870 -0.446 0.000 1.010 186 L CA -0.907 53.728 54.840 -0.342 0.000 0.818 186 L CB 2.255 44.124 42.059 -0.317 0.000 1.306 186 L HN 0.489 nan 8.230 nan 0.000 0.430 187 I N 0.907 121.051 120.570 -0.709 0.000 2.644 187 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 187 I C -1.789 173.740 176.117 -0.980 0.000 1.180 187 I CA -0.266 60.637 61.300 -0.662 0.000 1.040 187 I CB 2.031 39.745 38.000 -0.476 0.000 1.255 187 I HN 0.361 nan 8.210 nan 0.000 0.422 188 F N 6.644 126.387 119.950 -0.345 0.000 2.518 188 F HA 0.511 5.038 4.527 -0.000 0.000 0.323 188 F C -0.629 175.044 175.800 -0.212 0.000 1.129 188 F CA -0.517 57.349 58.000 -0.222 0.000 0.920 188 F CB 1.338 40.307 39.000 -0.053 0.000 1.160 188 F HN 0.261 nan 8.300 nan 0.000 0.440 189 Y N 3.008 123.471 120.300 0.271 0.000 2.326 189 Y HA 0.279 4.829 4.550 -0.000 0.000 0.324 189 Y C -1.405 174.548 175.900 0.087 0.000 1.291 189 Y CA -1.831 56.377 58.100 0.179 0.000 1.348 189 Y CB 0.074 38.574 38.460 0.065 0.000 1.294 189 Y HN 0.388 nan 8.280 nan 0.000 0.525 190 P HA -0.211 nan 4.420 nan 0.000 0.215 190 P C 0.932 177.953 177.300 -0.465 0.000 1.163 190 P CA 2.005 64.761 63.100 -0.573 0.000 0.894 190 P CB 0.228 31.783 31.700 -0.240 0.000 0.791 191 D N -1.191 119.110 120.400 -0.165 0.000 2.239 191 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 191 D C 1.887 178.134 176.300 -0.089 0.000 0.993 191 D CA 1.134 55.066 54.000 -0.114 0.000 0.874 191 D CB -0.261 40.508 40.800 -0.052 0.000 0.922 191 D HN 0.414 nan 8.370 nan 0.000 0.464 192 E N -0.844 119.335 120.200 -0.035 0.000 2.038 192 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 192 E C 2.252 178.839 176.600 -0.022 0.000 0.967 192 E CA 0.159 56.571 56.400 0.021 0.000 0.816 192 E CB -0.249 29.539 29.700 0.146 0.000 0.784 192 E HN 0.377 nan 8.360 nan 0.000 0.456 193 Y N 0.849 121.138 120.300 -0.019 0.000 2.274 193 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 193 Y C 1.728 177.590 175.900 -0.064 0.000 1.145 193 Y CA 1.278 59.333 58.100 -0.076 0.000 1.203 193 Y CB -0.613 37.788 38.460 -0.099 0.000 0.984 193 Y HN 0.064 nan 8.280 nan 0.000 0.533 194 E N 0.277 120.226 120.200 -0.420 0.000 2.130 194 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 194 E C 0.427 176.955 176.600 -0.119 0.000 0.998 194 E CA 1.377 57.615 56.400 -0.269 0.000 0.806 194 E CB -0.109 29.373 29.700 -0.363 0.000 0.738 194 E HN 0.556 nan 8.360 nan 0.000 0.459 195 Q N 0.501 120.246 119.800 -0.092 0.000 2.560 195 Q HA 0.401 4.741 4.340 -0.000 0.000 0.238 195 Q C -0.897 175.099 176.000 -0.006 0.000 1.079 195 Q CA 0.059 55.832 55.803 -0.050 0.000 0.866 195 Q CB 0.825 29.531 28.738 -0.053 0.000 1.153 195 Q HN 0.051 nan 8.270 nan 0.000 0.530 196 L N 0.000 121.236 121.223 0.022 0.000 2.949 196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 196 L CA 0.000 54.890 54.840 0.083 0.000 0.813 196 L CB 0.000 42.169 42.059 0.183 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502