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 1cuw_1_B DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLADNFL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIILA PHFAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.308 176.300 0.014 0.000 0.893 17 R CA 0.000 56.103 56.100 0.005 0.000 0.921 17 R CB 0.000 30.301 30.300 0.002 0.000 0.687 18 T N -2.097 112.467 114.554 0.017 0.000 3.052 18 T HA -0.107 nan 4.350 nan 0.000 0.270 18 T C -0.693 174.035 174.700 0.046 0.000 1.147 18 T CA 2.120 64.240 62.100 0.033 0.000 1.089 18 T CB -0.128 68.759 68.868 0.033 0.000 0.875 18 T HN 0.055 8.303 8.240 0.012 0.000 0.541 19 T N 3.022 117.597 114.554 0.035 0.000 2.890 19 T HA 0.156 nan 4.350 nan 0.000 0.295 19 T C -1.375 173.342 174.700 0.028 0.000 0.993 19 T CA -0.746 61.376 62.100 0.035 0.000 0.979 19 T CB 1.107 69.988 68.868 0.023 0.000 0.967 19 T HN -0.496 7.693 8.240 0.025 0.066 0.441 20 R N 5.413 125.935 120.500 0.037 0.000 2.532 20 R HA 0.313 nan 4.340 nan 0.000 0.297 20 R C -1.710 174.595 176.300 0.008 0.000 0.984 20 R CA -1.518 54.598 56.100 0.028 0.000 0.884 20 R CB 2.950 33.285 30.300 0.057 0.000 1.182 20 R HN -0.469 8.012 8.270 0.051 -0.180 0.442 21 D N 4.573 124.954 120.400 -0.033 0.000 2.891 21 D HA 0.215 nan 4.640 nan 0.000 0.332 21 D C -0.054 176.149 176.300 -0.162 0.000 1.369 21 D CA -0.223 53.731 54.000 -0.076 0.000 0.827 21 D CB 1.155 41.911 40.800 -0.073 0.000 1.141 21 D HN 0.474 8.822 8.370 -0.038 0.000 0.464 22 D N 1.629 121.928 120.400 -0.168 0.000 2.158 22 D HA -0.304 nan 4.640 nan 0.000 0.197 22 D C 1.778 177.607 176.300 -0.784 0.000 0.995 22 D CA 3.792 57.559 54.000 -0.388 0.000 0.846 22 D CB -0.068 40.624 40.800 -0.181 0.000 0.941 22 D HN -0.103 8.224 8.370 -0.072 0.000 0.456 23 L N -0.993 119.974 121.223 -0.427 0.000 1.973 23 L HA -0.224 nan 4.340 nan 0.000 0.208 23 L C 1.487 178.129 176.870 -0.380 0.000 1.073 23 L CA 3.321 57.929 54.840 -0.387 0.000 0.746 23 L CB -0.227 41.822 42.059 -0.018 0.000 0.891 23 L HN -0.461 7.655 8.230 -0.190 0.000 0.433 24 I N -1.981 118.456 120.570 -0.222 0.000 2.227 24 I HA -0.566 nan 4.170 nan 0.000 0.250 24 I C 1.684 177.683 176.117 -0.196 0.000 1.087 24 I CA 3.053 64.256 61.300 -0.162 0.000 1.352 24 I CB -0.274 37.658 38.000 -0.113 0.000 1.043 24 I HN -0.130 7.976 8.210 -0.174 0.000 0.425 25 N N -3.365 115.165 118.700 -0.284 0.000 2.388 25 N HA 0.036 nan 4.740 nan 0.000 0.176 25 N C 0.893 176.206 175.510 -0.328 0.000 1.062 25 N CA 0.264 53.162 53.050 -0.253 0.000 0.895 25 N CB 0.878 39.240 38.487 -0.209 0.000 1.018 25 N HN -0.646 7.503 8.380 -0.341 0.027 0.456 26 G N 1.738 110.148 108.800 -0.651 0.000 2.474 26 G HA2 -0.202 nan 3.960 nan 0.000 0.233 26 G HA3 -0.202 nan 3.960 nan 0.000 0.233 26 G C -1.573 173.240 174.900 -0.145 0.000 1.278 26 G CA 0.248 44.933 45.100 -0.692 0.000 0.861 26 G HN -0.309 7.369 8.290 -0.842 0.107 0.567 27 N N 3.388 122.144 118.700 0.094 0.000 2.443 27 N HA 0.266 nan 4.740 nan 0.000 0.295 27 N C 0.851 176.492 175.510 0.217 0.000 1.076 27 N CA -1.290 51.832 53.050 0.120 0.000 0.919 27 N CB 2.477 41.013 38.487 0.082 0.000 1.176 27 N HN -0.480 7.997 8.380 0.162 0.000 0.487 28 S N 3.710 119.503 115.700 0.155 0.000 2.462 28 S HA -0.252 nan 4.470 nan 0.000 0.243 28 S C 0.703 175.363 174.600 0.100 0.000 1.003 28 S CA 2.612 60.893 58.200 0.135 0.000 0.970 28 S CB 0.043 63.295 63.200 0.086 0.000 0.762 28 S HN 0.707 9.084 8.310 0.112 0.000 0.510 29 A N -1.247 121.630 122.820 0.095 0.000 2.218 29 A HA 0.105 nan 4.320 nan 0.000 0.209 29 A C -0.418 177.210 177.584 0.074 0.000 1.168 29 A CA 0.858 52.935 52.037 0.067 0.000 0.804 29 A CB 0.183 19.215 19.000 0.054 0.000 0.834 29 A HN -0.135 8.011 8.150 0.102 0.065 0.482 30 S N -2.507 113.267 115.700 0.123 0.000 2.300 30 S HA 0.169 nan 4.470 nan 0.000 0.172 30 S C -1.040 173.655 174.600 0.158 0.000 1.484 30 S CA -0.839 57.440 58.200 0.132 0.000 1.265 30 S CB 0.002 63.303 63.200 0.169 0.000 1.313 30 S HN -0.292 7.943 8.310 0.169 0.176 0.387 31 c N 1.834 120.431 118.600 -0.006 0.000 2.601 31 c HA 0.120 nan 4.570 nan 0.000 0.409 31 c C 0.599 174.393 174.090 -0.494 0.000 1.293 31 c CA 0.813 56.967 56.329 -0.291 0.000 2.101 31 c CB 0.018 42.396 42.510 -0.219 0.000 2.639 31 c HN 0.223 8.451 8.230 -0.003 0.000 0.592 32 A N 4.422 126.602 122.820 -1.067 0.000 2.259 32 A HA 0.217 nan 4.320 nan 0.000 0.278 32 A C -0.566 176.700 177.584 -0.529 0.000 1.107 32 A CA -0.347 51.184 52.037 -0.844 0.000 0.828 32 A CB 0.935 19.145 19.000 -1.318 0.000 1.111 32 A HN 0.482 7.501 8.150 -1.886 0.000 0.498 33 D N -1.958 118.215 120.400 -0.379 0.000 2.277 33 D HA 0.114 nan 4.640 nan 0.000 0.209 33 D C -0.318 175.789 176.300 -0.321 0.000 0.970 33 D CA 2.801 56.623 54.000 -0.296 0.000 0.874 33 D CB 1.711 42.364 40.800 -0.244 0.000 0.982 33 D HN -0.348 7.811 8.370 -0.351 0.000 0.504 34 V N -1.164 118.526 119.914 -0.373 0.000 2.656 34 V HA 0.695 nan 4.120 nan 0.000 0.307 34 V C -1.891 174.106 176.094 -0.162 0.000 1.051 34 V CA -0.787 61.322 62.300 -0.318 0.000 0.893 34 V CB 3.155 34.632 31.823 -0.578 0.000 0.999 34 V HN -0.735 7.223 8.190 -0.387 0.000 0.426 35 I N 3.490 124.050 120.570 -0.016 0.000 2.466 35 I HA 0.616 nan 4.170 nan 0.000 0.289 35 I C -2.234 174.028 176.117 0.242 0.000 1.026 35 I CA -1.335 60.053 61.300 0.146 0.000 1.078 35 I CB 3.024 41.124 38.000 0.166 0.000 1.249 35 I HN 0.510 8.710 8.210 -0.016 0.000 0.429 36 F N 8.556 128.577 119.950 0.118 0.000 2.411 36 F HA 0.621 nan 4.527 nan 0.000 0.352 36 F C -2.436 173.434 175.800 0.118 0.000 1.123 36 F CA -2.168 55.906 58.000 0.123 0.000 1.044 36 F CB 2.620 41.696 39.000 0.126 0.000 1.135 36 F HN 0.455 8.990 8.300 0.391 0.000 0.461 37 I N 7.798 128.104 120.570 -0.440 0.000 2.389 37 I HA 0.489 nan 4.170 nan 0.000 0.288 37 I C -2.636 173.146 176.117 -0.558 0.000 0.999 37 I CA -1.083 59.967 61.300 -0.416 0.000 1.129 37 I CB 2.194 39.922 38.000 -0.453 0.000 1.288 37 I HN 0.438 8.400 8.210 -0.413 0.000 0.444 38 Y N 9.031 129.025 120.300 -0.510 0.000 2.512 38 Y HA 0.462 nan 4.550 nan 0.000 0.348 38 Y C -3.100 172.721 175.900 -0.132 0.000 0.990 38 Y CA -2.178 55.716 58.100 -0.344 0.000 1.033 38 Y CB 4.728 43.049 38.460 -0.231 0.000 1.259 38 Y HN 0.649 8.836 8.280 -0.155 0.000 0.461 39 A N 4.165 126.521 122.820 -0.774 0.000 2.318 39 A HA 0.536 nan 4.320 nan 0.000 0.317 39 A C -2.182 175.093 177.584 -0.515 0.000 1.159 39 A CA -2.204 49.538 52.037 -0.492 0.000 0.799 39 A CB 2.413 21.122 19.000 -0.485 0.000 1.194 39 A HN 0.309 7.795 8.150 -1.108 0.000 0.479 40 R N 1.948 122.480 120.500 0.053 0.000 2.652 40 R HA 0.350 nan 4.340 nan 0.000 0.271 40 R C 0.023 176.489 176.300 0.275 0.000 1.129 40 R CA -0.854 55.395 56.100 0.249 0.000 1.200 40 R CB 0.900 31.380 30.300 0.301 0.000 1.146 40 R HN 0.411 8.827 8.270 0.244 0.000 0.581 41 G N -2.758 106.235 108.800 0.322 0.000 2.557 41 G HA2 0.135 nan 3.960 nan 0.000 0.292 41 G HA3 0.135 nan 3.960 nan 0.000 0.292 41 G C -1.172 173.800 174.900 0.120 0.000 1.237 41 G CA -1.733 43.460 45.100 0.156 0.000 0.978 41 G HN -0.248 8.556 8.290 0.430 -0.256 0.498 42 S N -0.786 114.951 115.700 0.061 0.000 2.533 42 S HA -0.104 nan 4.470 nan 0.000 0.282 42 S C 0.495 175.137 174.600 0.069 0.000 1.304 42 S CA 2.032 60.257 58.200 0.041 0.000 1.063 42 S CB -0.028 63.193 63.200 0.035 0.000 0.881 42 S HN 0.253 8.571 8.310 0.013 0.000 0.493 43 T N 4.169 118.736 114.554 0.023 0.000 6.885 43 T HA -0.297 nan 4.350 nan 0.000 0.286 43 T C -0.033 174.705 174.700 0.065 0.000 2.119 43 T CA 1.638 63.761 62.100 0.039 0.000 3.358 43 T CB -0.877 68.031 68.868 0.067 0.000 1.764 43 T HN 0.469 8.587 8.240 -0.031 0.103 1.202 44 E N 0.603 120.856 120.200 0.088 0.000 2.404 44 E HA 0.002 nan 4.350 nan 0.000 0.261 44 E C -0.066 176.577 176.600 0.072 0.000 1.074 44 E CA 0.484 56.956 56.400 0.120 0.000 0.917 44 E CB 1.231 31.046 29.700 0.191 0.000 0.965 44 E HN -0.718 7.621 8.360 0.078 0.068 0.433 45 T N -1.931 112.666 114.554 0.072 0.000 2.868 45 T HA 0.065 nan 4.350 nan 0.000 0.292 45 T C 0.568 175.300 174.700 0.054 0.000 1.028 45 T CA -0.571 61.558 62.100 0.048 0.000 1.059 45 T CB 0.963 69.855 68.868 0.039 0.000 0.991 45 T HN 0.133 8.424 8.240 0.084 0.000 0.531 46 G N 2.048 110.871 108.800 0.037 0.000 2.614 46 G HA2 -0.440 nan 3.960 nan 0.000 0.303 46 G HA3 -0.440 nan 3.960 nan 0.000 0.303 46 G C -0.581 174.354 174.900 0.058 0.000 1.270 46 G CA 1.801 46.926 45.100 0.042 0.000 0.988 46 G HN 0.001 8.307 8.290 0.025 0.000 0.551 47 N N -0.480 118.270 118.700 0.084 0.000 2.159 47 N HA 0.162 nan 4.740 nan 0.000 0.217 47 N C 0.442 176.072 175.510 0.199 0.000 1.223 47 N CA -0.081 53.041 53.050 0.121 0.000 0.896 47 N CB 1.980 40.524 38.487 0.094 0.000 1.064 47 N HN 0.071 8.496 8.380 0.075 0.000 0.518 48 L N -2.176 119.160 121.223 0.189 0.000 2.781 48 L HA 0.241 nan 4.340 nan 0.000 0.245 48 L C -0.020 177.002 176.870 0.253 0.000 1.118 48 L CA -0.328 54.660 54.840 0.248 0.000 0.918 48 L CB 1.042 43.168 42.059 0.111 0.000 1.246 48 L HN 0.023 8.333 8.230 0.134 0.000 0.526 49 G N -1.474 107.443 108.800 0.194 0.000 2.578 49 G HA2 -0.528 nan 3.960 nan 0.000 0.284 49 G HA3 -0.528 nan 3.960 nan 0.000 0.284 49 G C 0.125 175.079 174.900 0.089 0.000 1.283 49 G CA 1.173 46.377 45.100 0.173 0.000 0.944 49 G HN -0.401 7.984 8.290 0.159 0.000 0.558 50 T N -2.963 111.626 114.554 0.059 0.000 2.732 50 T HA -0.093 nan 4.350 nan 0.000 0.261 50 T C 2.096 176.721 174.700 -0.125 0.000 1.040 50 T CA 2.824 64.899 62.100 -0.041 0.000 1.145 50 T CB 0.421 69.245 68.868 -0.073 0.000 0.866 50 T HN -0.202 8.566 8.240 0.112 -0.461 0.427 51 L N -0.686 120.418 121.223 -0.199 0.000 2.395 51 L HA 0.038 nan 4.340 nan 0.000 0.218 51 L C 1.812 178.485 176.870 -0.328 0.000 1.130 51 L CA 1.203 55.855 54.840 -0.312 0.000 0.826 51 L CB -0.854 40.908 42.059 -0.495 0.000 0.941 51 L HN -0.256 7.866 8.230 -0.180 0.000 0.451 52 G N 0.323 108.950 108.800 -0.288 0.000 2.545 52 G HA2 -0.217 nan 3.960 nan 0.000 0.217 52 G HA3 -0.217 nan 3.960 nan 0.000 0.217 52 G C -1.700 173.069 174.900 -0.218 0.000 1.218 52 G CA 3.028 47.881 45.100 -0.411 0.000 0.787 52 G HN -0.026 8.152 8.290 -0.105 0.049 0.571 53 P HA -0.169 nan 4.420 nan 0.000 0.216 53 P C 1.832 179.075 177.300 -0.095 0.000 1.150 53 P CA 2.925 65.980 63.100 -0.076 0.000 0.837 53 P CB -0.268 31.400 31.700 -0.052 0.000 0.786 54 S N -0.976 114.648 115.700 -0.127 0.000 2.356 54 S HA -0.320 nan 4.470 nan 0.000 0.223 54 S C 2.127 176.650 174.600 -0.129 0.000 1.032 54 S CA 4.168 62.292 58.200 -0.126 0.000 1.005 54 S CB -0.550 62.556 63.200 -0.157 0.000 0.867 54 S HN -0.220 8.002 8.310 -0.146 0.000 0.449 55 I N 0.573 121.046 120.570 -0.162 0.000 2.252 55 I HA -0.430 nan 4.170 nan 0.000 0.245 55 I C 1.407 177.398 176.117 -0.210 0.000 1.102 55 I CA 3.806 64.997 61.300 -0.181 0.000 1.385 55 I CB -0.466 37.422 38.000 -0.187 0.000 1.064 55 I HN -0.847 7.247 8.210 -0.192 0.000 0.414 56 A N -0.875 121.851 122.820 -0.157 0.000 1.940 56 A HA -0.408 nan 4.320 nan 0.000 0.219 56 A C 2.039 179.585 177.584 -0.063 0.000 1.176 56 A CA 3.347 55.330 52.037 -0.091 0.000 0.631 56 A CB -1.098 17.900 19.000 -0.004 0.000 0.814 56 A HN -0.323 7.745 8.150 -0.137 0.000 0.446 57 S N -0.510 115.151 115.700 -0.065 0.000 2.343 57 S HA -0.488 nan 4.470 nan 0.000 0.219 57 S C 2.317 176.881 174.600 -0.060 0.000 1.033 57 S CA 3.866 62.036 58.200 -0.050 0.000 1.014 57 S CB -0.311 62.858 63.200 -0.052 0.000 0.915 57 S HN -0.301 7.951 8.310 -0.077 0.012 0.435 58 N N 2.041 120.693 118.700 -0.080 0.000 2.061 58 N HA -0.347 nan 4.740 nan 0.000 0.193 58 N C 2.215 177.661 175.510 -0.108 0.000 1.030 58 N CA 3.374 56.371 53.050 -0.089 0.000 0.856 58 N CB 0.130 38.564 38.487 -0.087 0.000 1.023 58 N HN -0.811 7.517 8.380 -0.086 0.000 0.424 59 L N -0.477 120.684 121.223 -0.104 0.000 2.012 59 L HA -0.457 nan 4.340 nan 0.000 0.210 59 L C 1.719 178.593 176.870 0.007 0.000 1.073 59 L CA 3.667 58.475 54.840 -0.053 0.000 0.748 59 L CB -0.213 41.809 42.059 -0.061 0.000 0.891 59 L HN 0.009 8.166 8.230 -0.123 0.000 0.431 60 E N -1.203 119.005 120.200 0.014 0.000 2.110 60 E HA -0.418 nan 4.350 nan 0.000 0.193 60 E C 2.877 179.472 176.600 -0.008 0.000 0.988 60 E CA 3.257 59.683 56.400 0.043 0.000 0.804 60 E CB -0.321 29.400 29.700 0.036 0.000 0.745 60 E HN -0.099 8.254 8.360 -0.011 0.000 0.458 61 S N 0.093 115.759 115.700 -0.056 0.000 2.359 61 S HA -0.323 nan 4.470 nan 0.000 0.224 61 S C 1.645 176.166 174.600 -0.131 0.000 1.035 61 S CA 3.193 61.346 58.200 -0.079 0.000 1.018 61 S CB -0.546 62.602 63.200 -0.086 0.000 0.876 61 S HN -0.210 7.965 8.310 -0.058 0.100 0.448 62 A N 0.463 123.134 122.820 -0.249 0.000 1.854 62 A HA -0.116 nan 4.320 nan 0.000 0.214 62 A C 1.507 178.832 177.584 -0.431 0.000 1.192 62 A CA 2.358 54.125 52.037 -0.450 0.000 0.611 62 A CB 0.058 18.581 19.000 -0.795 0.000 0.832 62 A HN -0.539 7.465 8.150 -0.243 0.000 0.442 63 F N -5.128 114.805 119.950 -0.027 0.000 2.776 63 F HA -0.008 nan 4.527 nan 0.000 0.300 63 F C -0.193 175.597 175.800 -0.016 0.000 1.116 63 F CA -0.124 57.861 58.000 -0.025 0.000 1.375 63 F CB 0.665 39.646 39.000 -0.031 0.000 1.109 63 F HN -0.558 7.569 8.300 -0.288 0.000 0.585 64 G N -0.911 107.957 108.800 0.113 0.000 2.764 64 G HA2 -0.373 nan 3.960 nan 0.000 0.686 64 G HA3 -0.373 nan 3.960 nan 0.000 0.686 64 G C 0.911 175.872 174.900 0.102 0.000 1.258 64 G CA -0.490 44.658 45.100 0.080 0.000 0.846 64 G HN -0.388 7.799 8.290 0.053 0.134 0.596 65 K N 3.006 123.454 120.400 0.080 0.000 2.066 65 K HA -0.478 nan 4.320 nan 0.000 0.221 65 K C 1.918 178.593 176.600 0.125 0.000 1.056 65 K CA 2.917 59.262 56.287 0.095 0.000 0.950 65 K CB -0.392 32.153 32.500 0.074 0.000 0.726 65 K HN 0.600 8.885 8.250 0.059 0.000 0.456 66 D N -3.989 116.474 120.400 0.104 0.000 2.347 66 D HA -0.065 nan 4.640 nan 0.000 0.215 66 D C 0.691 177.023 176.300 0.054 0.000 0.976 66 D CA 1.575 55.640 54.000 0.109 0.000 0.884 66 D CB -0.463 40.387 40.800 0.083 0.000 0.915 66 D HN 0.085 8.505 8.370 0.083 0.000 0.526 67 G N -3.222 105.609 108.800 0.051 0.000 2.880 67 G HA2 0.021 nan 3.960 nan 0.000 0.209 67 G HA3 0.021 nan 3.960 nan 0.000 0.209 67 G C -1.806 173.052 174.900 -0.070 0.000 1.157 67 G CA 0.072 45.169 45.100 -0.005 0.000 0.779 67 G HN -0.201 7.973 8.290 0.084 0.167 0.539 68 V N -1.303 118.619 119.914 0.013 0.000 2.851 68 V HA 0.554 nan 4.120 nan 0.000 0.307 68 V C -2.045 174.174 176.094 0.209 0.000 1.129 68 V CA -1.400 60.910 62.300 0.017 0.000 0.932 68 V CB 2.304 34.194 31.823 0.112 0.000 1.024 68 V HN -0.813 7.382 8.190 0.089 0.049 0.426 69 W N 6.675 128.003 121.300 0.046 0.000 2.496 69 W HA 0.397 nan 4.660 nan 0.000 0.327 69 W C -1.055 175.532 176.519 0.113 0.000 1.086 69 W CA -3.959 53.423 57.345 0.062 0.000 1.222 69 W CB 2.501 31.986 29.460 0.042 0.000 1.304 69 W HN 0.370 8.630 8.180 0.132 0.000 0.547 70 I N 2.113 122.877 120.570 0.323 0.000 2.465 70 I HA 0.590 nan 4.170 nan 0.000 0.291 70 I C -2.114 174.113 176.117 0.183 0.000 1.014 70 I CA -2.083 59.393 61.300 0.293 0.000 1.093 70 I CB 1.820 39.960 38.000 0.233 0.000 1.267 70 I HN 0.288 8.967 8.210 0.263 -0.311 0.431 71 Q N 6.401 126.294 119.800 0.155 0.000 2.305 71 Q HA 0.603 nan 4.340 nan 0.000 0.271 71 Q C -1.877 174.144 176.000 0.035 0.000 1.046 71 Q CA -1.743 54.092 55.803 0.053 0.000 0.798 71 Q CB 4.394 33.133 28.738 0.002 0.000 1.286 71 Q HN 0.836 9.224 8.270 0.196 0.000 0.435 72 G N 2.544 111.375 108.800 0.052 0.000 2.462 72 G HA2 0.667 nan 3.960 nan 0.000 0.319 72 G HA3 0.667 nan 3.960 nan 0.000 0.319 72 G C -1.848 173.068 174.900 0.027 0.000 1.171 72 G CA -1.632 43.520 45.100 0.087 0.000 0.920 72 G HN 0.021 8.402 8.290 0.039 -0.067 0.499 73 V N 1.171 121.111 119.914 0.044 0.000 2.333 73 V HA 0.217 nan 4.120 nan 0.000 0.274 73 V C -0.834 175.350 176.094 0.149 0.000 1.028 73 V CA -0.157 62.157 62.300 0.023 0.000 0.851 73 V CB -0.420 31.347 31.823 -0.094 0.000 1.000 73 V HN -0.307 7.935 8.190 0.086 0.000 0.456 74 G N 3.665 112.519 108.800 0.090 0.000 3.356 74 G HA2 0.330 nan 3.960 nan 0.000 0.178 74 G HA3 0.330 nan 3.960 nan 0.000 0.178 74 G C -0.555 174.393 174.900 0.080 0.000 1.175 74 G CA -0.518 44.637 45.100 0.092 0.000 0.840 74 G HN -0.227 8.085 8.290 0.037 0.000 0.658 75 G N 1.383 110.207 108.800 0.040 0.000 2.634 75 G HA2 -0.428 nan 3.960 nan 0.000 0.318 75 G HA3 -0.428 nan 3.960 nan 0.000 0.318 75 G C 0.612 175.539 174.900 0.045 0.000 1.207 75 G CA 0.944 46.062 45.100 0.031 0.000 0.987 75 G HN -0.211 8.096 8.290 0.027 0.000 0.547 76 A N 3.639 126.494 122.820 0.057 0.000 2.067 76 A HA -0.082 nan 4.320 nan 0.000 0.219 76 A C 0.103 177.761 177.584 0.122 0.000 1.158 76 A CA 1.065 53.142 52.037 0.068 0.000 0.661 76 A CB 0.269 19.304 19.000 0.057 0.000 0.801 76 A HN -0.312 8.173 8.150 0.049 -0.306 0.452 77 Y N 0.603 120.894 120.300 -0.015 0.000 2.637 77 Y HA -0.187 nan 4.550 nan 0.000 0.350 77 Y C -0.498 175.400 175.900 -0.003 0.000 1.069 77 Y CA -0.714 57.378 58.100 -0.014 0.000 1.397 77 Y CB -0.171 38.273 38.460 -0.027 0.000 1.163 77 Y HN -0.473 7.897 8.280 0.210 0.036 0.527 78 R N 7.598 127.956 120.500 -0.237 0.000 2.397 78 R HA 0.040 nan 4.340 nan 0.000 0.241 78 R C -0.837 175.232 176.300 -0.386 0.000 0.914 78 R CA -1.800 54.139 56.100 -0.267 0.000 1.071 78 R CB -0.462 29.778 30.300 -0.099 0.000 1.116 78 R HN 0.149 8.377 8.270 -0.069 0.000 0.524 79 A N -0.597 121.798 122.820 -0.709 0.000 2.748 79 A HA -0.295 nan 4.320 nan 0.000 0.297 79 A C -0.178 177.320 177.584 -0.145 0.000 1.508 79 A CA 0.616 52.370 52.037 -0.471 0.000 0.799 79 A CB -1.580 17.140 19.000 -0.467 0.000 1.011 79 A HN 0.190 7.635 8.150 -1.086 0.053 0.500 80 T N -0.313 114.195 114.554 -0.077 0.000 2.903 80 T HA -0.146 nan 4.350 nan 0.000 0.314 80 T C 0.569 175.294 174.700 0.042 0.000 1.078 80 T CA 1.058 63.156 62.100 -0.004 0.000 1.114 80 T CB 0.582 69.461 68.868 0.018 0.000 0.987 80 T HN -0.033 8.131 8.240 -0.089 0.023 0.548 81 L N 1.619 122.883 121.223 0.068 0.000 2.179 81 L HA 0.028 nan 4.340 nan 0.000 0.208 81 L C 2.456 179.458 176.870 0.220 0.000 1.096 81 L CA 2.554 57.465 54.840 0.118 0.000 0.779 81 L CB -1.255 40.876 42.059 0.120 0.000 0.922 81 L HN 0.381 8.644 8.230 0.054 0.000 0.443 82 A N -0.383 122.545 122.820 0.180 0.000 1.930 82 A HA -0.107 nan 4.320 nan 0.000 0.217 82 A C 1.610 179.376 177.584 0.302 0.000 1.175 82 A CA 3.050 55.224 52.037 0.229 0.000 0.627 82 A CB -1.067 17.987 19.000 0.090 0.000 0.815 82 A HN 0.133 8.351 8.150 0.113 0.000 0.443 83 D N -3.252 117.251 120.400 0.173 0.000 2.378 83 D HA -0.170 nan 4.640 nan 0.000 0.222 83 D C 1.778 178.132 176.300 0.090 0.000 0.980 83 D CA 2.402 56.480 54.000 0.131 0.000 0.907 83 D CB -1.052 39.807 40.800 0.098 0.000 0.899 83 D HN 0.428 8.875 8.370 0.129 0.000 0.527 84 N N -0.321 118.402 118.700 0.039 0.000 2.512 84 N HA -0.163 nan 4.740 nan 0.000 0.183 84 N C 0.442 175.744 175.510 -0.348 0.000 1.073 84 N CA 2.164 55.095 53.050 -0.198 0.000 0.911 84 N CB 0.263 38.526 38.487 -0.373 0.000 0.964 84 N HN -0.689 7.693 8.380 0.127 0.075 0.447 85 F N -3.352 116.596 119.950 -0.002 0.000 2.639 85 F HA 0.118 nan 4.527 nan 0.000 0.300 85 F C -0.340 175.458 175.800 -0.003 0.000 1.109 85 F CA -0.613 57.383 58.000 -0.006 0.000 1.335 85 F CB 0.115 39.111 39.000 -0.006 0.000 1.014 85 F HN -0.666 7.759 8.300 0.313 0.064 0.537 86 L N -0.456 120.837 121.223 0.117 0.000 2.360 86 L HA 0.440 nan 4.340 nan 0.000 0.271 86 L C -0.862 176.031 176.870 0.038 0.000 1.057 86 L CA -2.647 52.240 54.840 0.078 0.000 0.803 86 L CB -0.374 41.723 42.059 0.064 0.000 1.207 86 L HN -0.734 7.472 8.230 0.074 0.069 0.445 87 P HA -0.337 nan 4.420 nan 0.000 0.222 87 P C 0.301 177.600 177.300 -0.001 0.000 1.155 87 P CA 2.881 65.989 63.100 0.014 0.000 0.890 87 P CB 0.057 31.766 31.700 0.014 0.000 0.790 88 R N -6.288 114.213 120.500 0.001 0.000 2.466 88 R HA 0.105 nan 4.340 nan 0.000 0.279 88 R C 0.242 176.534 176.300 -0.014 0.000 0.976 88 R CA -0.781 55.315 56.100 -0.007 0.000 1.081 88 R CB -0.406 29.893 30.300 -0.001 0.000 1.215 88 R HN -0.106 8.146 8.270 0.010 0.025 0.546 89 G N -0.919 107.866 108.800 -0.024 0.000 2.153 89 G HA2 -0.296 nan 3.960 nan 0.000 0.252 89 G HA3 -0.296 nan 3.960 nan 0.000 0.252 89 G C -1.750 173.143 174.900 -0.012 0.000 0.994 89 G CA 0.548 45.623 45.100 -0.042 0.000 0.698 89 G HN 0.181 8.303 8.290 -0.021 0.155 0.521 90 T N -3.053 111.508 114.554 0.012 0.000 2.717 90 T HA 0.085 nan 4.350 nan 0.000 0.315 90 T C -1.954 172.774 174.700 0.046 0.000 1.746 90 T CA -1.152 60.975 62.100 0.044 0.000 1.001 90 T CB 2.026 70.909 68.868 0.025 0.000 1.673 90 T HN -0.918 7.286 8.240 0.012 0.043 0.498 91 S N 0.548 116.290 115.700 0.070 0.000 2.624 91 S HA 0.221 nan 4.470 nan 0.000 0.263 91 S C 1.390 176.013 174.600 0.037 0.000 1.287 91 S CA -0.127 58.107 58.200 0.057 0.000 0.990 91 S CB 1.046 64.288 63.200 0.070 0.000 0.950 91 S HN 0.426 8.799 8.310 0.104 0.000 0.561 92 S N 1.799 117.517 115.700 0.031 0.000 2.414 92 S HA -0.096 nan 4.470 nan 0.000 0.227 92 S C 1.248 175.861 174.600 0.022 0.000 1.022 92 S CA 2.973 61.186 58.200 0.021 0.000 0.958 92 S CB -0.281 62.931 63.200 0.019 0.000 0.797 92 S HN 0.600 8.929 8.310 0.033 0.000 0.493 93 A N 1.774 124.614 122.820 0.033 0.000 1.883 93 A HA -0.198 nan 4.320 nan 0.000 0.217 93 A C 1.682 179.290 177.584 0.039 0.000 1.186 93 A CA 2.490 54.548 52.037 0.035 0.000 0.624 93 A CB -1.082 17.943 19.000 0.042 0.000 0.822 93 A HN -0.100 8.051 8.150 0.037 0.022 0.444 94 A N -2.719 120.136 122.820 0.058 0.000 1.972 94 A HA -0.265 nan 4.320 nan 0.000 0.219 94 A C 1.923 179.485 177.584 -0.036 0.000 1.169 94 A CA 2.869 54.934 52.037 0.047 0.000 0.635 94 A CB -0.715 18.349 19.000 0.106 0.000 0.810 94 A HN -0.421 7.771 8.150 0.071 0.000 0.446 95 I N -2.794 117.762 120.570 -0.023 0.000 2.500 95 I HA -0.444 nan 4.170 nan 0.000 0.252 95 I C 2.170 178.282 176.117 -0.007 0.000 1.142 95 I CA 3.272 64.555 61.300 -0.028 0.000 1.451 95 I CB -0.356 37.634 38.000 -0.016 0.000 1.093 95 I HN -0.811 7.274 8.210 -0.002 0.124 0.430 96 R N -0.955 119.546 120.500 0.002 0.000 2.189 96 R HA -0.283 nan 4.340 nan 0.000 0.218 96 R C 2.276 178.578 176.300 0.002 0.000 1.074 96 R CA 3.522 59.627 56.100 0.009 0.000 0.991 96 R CB -0.350 29.958 30.300 0.012 0.000 0.883 96 R HN -0.000 8.273 8.270 0.005 0.000 0.457 97 E N 0.780 120.976 120.200 -0.007 0.000 2.015 97 E HA -0.239 nan 4.350 nan 0.000 0.191 97 E C 1.987 178.552 176.600 -0.059 0.000 0.991 97 E CA 2.594 58.982 56.400 -0.020 0.000 0.802 97 E CB -0.520 29.178 29.700 -0.003 0.000 0.759 97 E HN -0.459 7.779 8.360 -0.004 0.120 0.447 98 M N -0.223 119.323 119.600 -0.090 0.000 2.159 98 M HA -0.335 nan 4.480 nan 0.000 0.263 98 M C 1.957 178.201 176.300 -0.092 0.000 1.063 98 M CA 3.708 58.912 55.300 -0.160 0.000 1.110 98 M CB -0.003 32.497 32.600 -0.167 0.000 1.374 98 M HN -0.320 7.920 8.290 -0.084 0.000 0.411 99 L N -2.772 118.476 121.223 0.040 0.000 2.046 99 L HA -0.416 nan 4.340 nan 0.000 0.208 99 L C 1.998 178.925 176.870 0.095 0.000 1.077 99 L CA 2.930 57.855 54.840 0.142 0.000 0.747 99 L CB -0.521 41.592 42.059 0.089 0.000 0.896 99 L HN -0.529 7.699 8.230 0.017 0.011 0.432 100 G N -1.641 107.174 108.800 0.024 0.000 2.440 100 G HA2 -0.387 nan 3.960 nan 0.000 0.218 100 G HA3 -0.387 nan 3.960 nan 0.000 0.218 100 G C 1.043 175.941 174.900 -0.004 0.000 1.154 100 G CA 2.104 47.212 45.100 0.014 0.000 0.767 100 G HN -0.394 7.901 8.290 0.007 0.000 0.552 101 L N 1.132 122.307 121.223 -0.079 0.000 2.046 101 L HA -0.413 nan 4.340 nan 0.000 0.208 101 L C 2.083 178.897 176.870 -0.094 0.000 1.077 101 L CA 2.853 57.612 54.840 -0.135 0.000 0.747 101 L CB -0.291 41.613 42.059 -0.258 0.000 0.896 101 L HN -0.741 7.416 8.230 -0.106 0.009 0.432 102 F N -1.556 118.389 119.950 -0.009 0.000 2.126 102 F HA -0.504 nan 4.527 nan 0.000 0.299 102 F C 2.506 178.312 175.800 0.010 0.000 1.096 102 F CA 3.898 61.896 58.000 -0.004 0.000 1.255 102 F CB -0.944 38.044 39.000 -0.020 0.000 0.997 102 F HN -0.724 7.481 8.300 -0.159 0.000 0.479 103 Q N -1.605 118.308 119.800 0.189 0.000 2.050 103 Q HA -0.423 nan 4.340 nan 0.000 0.202 103 Q C 2.608 178.662 176.000 0.088 0.000 0.980 103 Q CA 3.252 59.124 55.803 0.114 0.000 0.840 103 Q CB -0.324 28.462 28.738 0.079 0.000 0.898 103 Q HN -0.274 8.105 8.270 0.180 -0.001 0.424 104 Q N 0.625 120.466 119.800 0.069 0.000 2.112 104 Q HA -0.395 nan 4.340 nan 0.000 0.206 104 Q C 2.131 178.188 176.000 0.095 0.000 0.987 104 Q CA 3.154 58.993 55.803 0.061 0.000 0.858 104 Q CB -0.087 28.670 28.738 0.031 0.000 0.905 104 Q HN 0.190 8.426 8.270 0.056 0.068 0.420 105 A N -1.831 121.059 122.820 0.117 0.000 1.898 105 A HA -0.343 nan 4.320 nan 0.000 0.216 105 A C 1.932 179.587 177.584 0.118 0.000 1.181 105 A CA 3.131 55.261 52.037 0.155 0.000 0.620 105 A CB -0.880 18.220 19.000 0.166 0.000 0.819 105 A HN 0.233 8.437 8.150 0.102 0.007 0.442 106 N N -3.710 115.054 118.700 0.107 0.000 2.289 106 N HA -0.241 nan 4.740 nan 0.000 0.184 106 N C 1.706 177.251 175.510 0.060 0.000 1.016 106 N CA 2.719 55.815 53.050 0.076 0.000 0.872 106 N CB 0.270 38.801 38.487 0.073 0.000 0.973 106 N HN -0.231 8.147 8.380 0.125 0.077 0.433 107 T N 0.879 115.473 114.554 0.067 0.000 2.894 107 T HA -0.090 nan 4.350 nan 0.000 0.258 107 T C 1.309 176.047 174.700 0.063 0.000 1.043 107 T CA 2.576 64.709 62.100 0.056 0.000 1.141 107 T CB 0.013 68.912 68.868 0.052 0.000 0.873 107 T HN -0.009 8.159 8.240 0.077 0.118 0.449 108 K N -0.610 119.844 120.400 0.091 0.000 2.062 108 K HA -0.073 nan 4.320 nan 0.000 0.205 108 K C -0.229 176.425 176.600 0.089 0.000 1.051 108 K CA 2.487 58.844 56.287 0.115 0.000 0.941 108 K CB 1.250 33.871 32.500 0.200 0.000 0.719 108 K HN -0.074 8.237 8.250 0.103 0.000 0.440 109 c N -1.606 117.033 118.600 0.066 0.000 3.002 109 c HA 0.498 nan 4.570 nan 0.000 0.248 109 c C -1.149 172.936 174.090 -0.009 0.000 1.153 109 c CA -2.503 53.823 56.329 -0.005 0.000 1.502 109 c CB -1.290 41.162 42.510 -0.096 0.000 1.805 109 c HN 0.084 8.366 8.230 0.086 0.000 0.450 110 P HA -0.154 nan 4.420 nan 0.000 0.225 110 P C -0.045 177.244 177.300 -0.019 0.000 1.148 110 P CA 2.060 65.159 63.100 -0.001 0.000 0.779 110 P CB 0.240 31.942 31.700 0.003 0.000 0.780 111 D N -0.907 119.471 120.400 -0.037 0.000 2.350 111 D HA 0.035 nan 4.640 nan 0.000 0.213 111 D C -0.969 175.287 176.300 -0.073 0.000 1.031 111 D CA -0.073 53.897 54.000 -0.050 0.000 0.861 111 D CB -0.469 40.299 40.800 -0.053 0.000 0.926 111 D HN 0.083 8.375 8.370 -0.041 0.053 0.520 112 A N -0.633 122.135 122.820 -0.088 0.000 2.313 112 A HA 0.225 nan 4.320 nan 0.000 0.261 112 A C -0.015 177.520 177.584 -0.081 0.000 1.090 112 A CA -0.126 51.839 52.037 -0.121 0.000 0.807 112 A CB 0.738 19.637 19.000 -0.168 0.000 1.055 112 A HN -0.670 7.279 8.150 -0.075 0.156 0.492 113 T N 2.267 116.760 114.554 -0.102 0.000 2.829 113 T HA 0.378 nan 4.350 nan 0.000 0.282 113 T C -0.969 173.713 174.700 -0.029 0.000 0.990 113 T CA 0.104 62.164 62.100 -0.067 0.000 1.028 113 T CB 0.928 69.736 68.868 -0.099 0.000 0.951 113 T HN 0.377 8.417 8.240 -0.150 0.110 0.460 114 L N 4.098 125.342 121.223 0.034 0.000 2.352 114 L HA 1.081 nan 4.340 nan 0.000 0.269 114 L C -1.379 175.575 176.870 0.139 0.000 1.034 114 L CA -1.179 53.727 54.840 0.110 0.000 0.806 114 L CB 1.790 43.953 42.059 0.175 0.000 1.244 114 L HN -0.059 8.189 8.230 0.029 0.000 0.447 115 I N -6.987 113.716 120.570 0.223 0.000 2.841 115 I HA 0.898 nan 4.170 nan 0.000 0.298 115 I C -2.432 173.859 176.117 0.289 0.000 1.304 115 I CA -1.418 60.057 61.300 0.292 0.000 1.019 115 I CB 3.847 42.068 38.000 0.368 0.000 1.282 115 I HN 0.377 8.732 8.210 0.242 0.000 0.432 116 A N 0.856 123.818 122.820 0.236 0.000 2.564 116 A HA 0.991 nan 4.320 nan 0.000 0.288 116 A C -2.137 175.520 177.584 0.120 0.000 1.164 116 A CA -1.637 50.409 52.037 0.014 0.000 0.712 116 A CB 3.626 22.687 19.000 0.102 0.000 1.303 116 A HN 0.300 8.610 8.150 0.266 0.000 0.418 117 G N -3.908 104.900 108.800 0.013 0.000 2.608 117 G HA2 0.675 nan 3.960 nan 0.000 0.291 117 G HA3 0.675 nan 3.960 nan 0.000 0.291 117 G C -2.589 172.286 174.900 -0.042 0.000 1.425 117 G CA -0.011 45.222 45.100 0.221 0.000 0.787 117 G HN -0.314 7.882 8.290 -0.157 0.000 0.484 118 G N -3.038 105.758 108.800 -0.006 0.000 2.702 118 G HA2 0.500 nan 3.960 nan 0.000 0.296 118 G HA3 0.500 nan 3.960 nan 0.000 0.296 118 G C -3.543 171.427 174.900 0.117 0.000 1.463 118 G CA 0.451 45.406 45.100 -0.243 0.000 0.890 118 G HN -0.141 8.276 8.290 0.211 0.000 0.534 119 Y N 3.320 123.592 120.300 -0.047 0.000 2.425 119 Y HA 0.698 nan 4.550 nan 0.000 0.344 119 Y C -1.079 174.874 175.900 0.088 0.000 0.969 119 Y CA -2.871 55.304 58.100 0.125 0.000 1.052 119 Y CB 3.043 41.625 38.460 0.202 0.000 1.215 119 Y HN -0.123 8.113 8.280 -0.074 0.000 0.451 120 S N 5.933 121.333 115.700 -0.501 0.000 4.112 120 S HA -0.577 nan 4.470 nan 0.000 0.602 120 S C 1.631 176.160 174.600 -0.119 0.000 1.939 120 S CA 2.941 60.915 58.200 -0.376 0.000 4.230 120 S CB -0.498 62.329 63.200 -0.622 0.000 0.245 120 S HN 0.652 8.770 8.310 -0.321 0.000 0.530 121 Q N 3.843 123.600 119.800 -0.071 0.000 2.181 121 Q HA -0.265 nan 4.340 nan 0.000 0.205 121 Q C 1.832 177.833 176.000 0.002 0.000 0.980 121 Q CA 2.769 58.579 55.803 0.011 0.000 0.862 121 Q CB -0.118 28.677 28.738 0.095 0.000 0.905 121 Q HN 0.645 8.862 8.270 -0.088 0.000 0.429 122 G N -2.784 106.012 108.800 -0.006 0.000 2.448 122 G HA2 -0.278 nan 3.960 nan 0.000 0.219 122 G HA3 -0.278 nan 3.960 nan 0.000 0.219 122 G C 0.351 175.143 174.900 -0.179 0.000 1.127 122 G CA 1.374 46.386 45.100 -0.146 0.000 0.766 122 G HN 0.009 8.304 8.290 0.024 0.009 0.552 123 A N 1.943 124.704 122.820 -0.099 0.000 1.872 123 A HA -0.167 nan 4.320 nan 0.000 0.214 123 A C 1.569 179.106 177.584 -0.077 0.000 1.187 123 A CA 2.894 54.855 52.037 -0.127 0.000 0.614 123 A CB -0.738 18.217 19.000 -0.075 0.000 0.826 123 A HN -0.169 7.792 8.150 -0.061 0.152 0.442 124 A N -0.704 122.140 122.820 0.041 0.000 1.883 124 A HA -0.303 nan 4.320 nan 0.000 0.217 124 A C 1.680 179.252 177.584 -0.021 0.000 1.186 124 A CA 2.986 55.071 52.037 0.080 0.000 0.624 124 A CB -0.809 18.214 19.000 0.038 0.000 0.822 124 A HN -0.682 7.491 8.150 0.038 0.000 0.444 125 L N -1.238 119.922 121.223 -0.105 0.000 1.990 125 L HA -0.414 nan 4.340 nan 0.000 0.213 125 L C 1.699 178.476 176.870 -0.156 0.000 1.072 125 L CA 2.839 57.572 54.840 -0.180 0.000 0.755 125 L CB -0.794 41.030 42.059 -0.391 0.000 0.889 125 L HN 0.034 8.200 8.230 -0.108 0.000 0.432 126 A N -1.978 120.736 122.820 -0.176 0.000 1.908 126 A HA -0.438 nan 4.320 nan 0.000 0.218 126 A C 1.885 179.399 177.584 -0.117 0.000 1.181 126 A CA 3.147 55.099 52.037 -0.142 0.000 0.627 126 A CB -1.083 17.808 19.000 -0.181 0.000 0.818 126 A HN -0.067 7.961 8.150 -0.204 0.000 0.445 127 A N -1.819 120.933 122.820 -0.114 0.000 1.865 127 A HA -0.367 nan 4.320 nan 0.000 0.217 127 A C 1.916 179.477 177.584 -0.038 0.000 1.191 127 A CA 2.974 54.971 52.037 -0.068 0.000 0.623 127 A CB -0.730 18.308 19.000 0.064 0.000 0.826 127 A HN 0.130 8.208 8.150 -0.119 0.000 0.444 128 A N -2.348 120.459 122.820 -0.022 0.000 1.908 128 A HA -0.376 nan 4.320 nan 0.000 0.218 128 A C 2.302 179.873 177.584 -0.023 0.000 1.181 128 A CA 3.046 55.073 52.037 -0.017 0.000 0.627 128 A CB -0.779 18.210 19.000 -0.018 0.000 0.818 128 A HN 0.193 8.330 8.150 -0.022 0.000 0.445 129 S N -0.248 115.439 115.700 -0.023 0.000 2.368 129 S HA -0.367 nan 4.470 nan 0.000 0.225 129 S C 2.264 176.848 174.600 -0.026 0.000 1.030 129 S CA 3.672 61.884 58.200 0.019 0.000 0.999 129 S CB -0.035 63.224 63.200 0.099 0.000 0.844 129 S HN -0.291 7.997 8.310 -0.038 0.000 0.459 130 I N 1.492 122.005 120.570 -0.096 0.000 2.394 130 I HA -0.486 nan 4.170 nan 0.000 0.251 130 I C 1.179 177.222 176.117 -0.124 0.000 1.136 130 I CA 3.759 64.928 61.300 -0.217 0.000 1.425 130 I CB -0.079 37.707 38.000 -0.357 0.000 1.079 130 I HN 0.148 8.309 8.210 -0.082 0.000 0.425 131 E N 0.379 120.539 120.200 -0.066 0.000 2.150 131 E HA -0.378 nan 4.350 nan 0.000 0.193 131 E C 1.715 178.303 176.600 -0.021 0.000 0.985 131 E CA 3.207 59.593 56.400 -0.022 0.000 0.814 131 E CB -0.293 29.405 29.700 -0.004 0.000 0.752 131 E HN 0.033 8.274 8.360 -0.063 0.081 0.466 132 D N -1.186 119.199 120.400 -0.025 0.000 2.240 132 D HA -0.061 nan 4.640 nan 0.000 0.206 132 D C 1.143 177.430 176.300 -0.022 0.000 0.963 132 D CA 0.947 54.937 54.000 -0.015 0.000 0.863 132 D CB 0.416 41.214 40.800 -0.004 0.000 0.973 132 D HN -0.612 7.619 8.370 -0.031 0.120 0.501 133 L N 0.703 121.897 121.223 -0.048 0.000 2.517 133 L HA -0.247 nan 4.340 nan 0.000 0.294 133 L C -1.336 175.506 176.870 -0.048 0.000 1.264 133 L CA 0.243 55.043 54.840 -0.066 0.000 0.839 133 L CB 1.099 43.048 42.059 -0.182 0.000 1.098 133 L HN -0.427 7.765 8.230 -0.063 0.000 0.525 134 D N -1.918 118.460 120.400 -0.036 0.000 2.256 134 D HA 0.109 nan 4.640 nan 0.000 0.250 134 D C 1.186 177.468 176.300 -0.031 0.000 1.093 134 D CA -0.432 53.554 54.000 -0.023 0.000 0.882 134 D CB 1.201 41.995 40.800 -0.010 0.000 1.185 134 D HN 0.006 8.357 8.370 -0.033 0.000 0.437 135 S N 5.624 121.312 115.700 -0.021 0.000 2.393 135 S HA -0.518 nan 4.470 nan 0.000 0.234 135 S C 1.592 176.179 174.600 -0.021 0.000 1.064 135 S CA 3.390 61.578 58.200 -0.019 0.000 1.088 135 S CB -0.486 62.706 63.200 -0.014 0.000 0.939 135 S HN 0.607 8.907 8.310 -0.016 0.000 0.448 136 A N 1.497 124.307 122.820 -0.017 0.000 1.917 136 A HA -0.256 nan 4.320 nan 0.000 0.219 136 A C 2.041 179.614 177.584 -0.017 0.000 1.182 136 A CA 2.633 54.661 52.037 -0.014 0.000 0.633 136 A CB -0.721 18.274 19.000 -0.007 0.000 0.819 136 A HN -0.527 7.778 8.150 -0.014 -0.163 0.448 137 I N -3.525 117.031 120.570 -0.025 0.000 2.584 137 I HA -0.264 nan 4.170 nan 0.000 0.255 137 I C 2.164 178.239 176.117 -0.071 0.000 1.145 137 I CA 2.343 63.623 61.300 -0.033 0.000 1.462 137 I CB 0.049 38.034 38.000 -0.025 0.000 1.102 137 I HN -0.402 7.933 8.210 -0.026 -0.140 0.433 138 R N 0.549 121.000 120.500 -0.081 0.000 2.189 138 R HA -0.291 nan 4.340 nan 0.000 0.223 138 R C 2.499 178.798 176.300 -0.001 0.000 1.092 138 R CA 3.317 59.375 56.100 -0.071 0.000 0.989 138 R CB -0.325 29.953 30.300 -0.036 0.000 0.876 138 R HN -0.240 7.906 8.270 -0.066 0.085 0.457 139 D N 0.446 120.837 120.400 -0.015 0.000 2.219 139 D HA -0.132 nan 4.640 nan 0.000 0.205 139 D C 1.604 177.898 176.300 -0.009 0.000 0.970 139 D CA 3.021 57.011 54.000 -0.016 0.000 0.851 139 D CB -0.783 40.003 40.800 -0.023 0.000 0.943 139 D HN 0.077 8.400 8.370 -0.023 0.033 0.488 140 K N -1.311 119.084 120.400 -0.007 0.000 2.288 140 K HA -0.144 nan 4.320 nan 0.000 0.201 140 K C 0.302 176.914 176.600 0.021 0.000 1.048 140 K CA 1.186 57.473 56.287 -0.000 0.000 0.956 140 K CB 0.360 32.861 32.500 0.002 0.000 0.746 140 K HN -0.627 7.483 8.250 -0.016 0.131 0.461 141 I N 0.718 121.312 120.570 0.040 0.000 2.483 141 I HA -0.286 nan 4.170 nan 0.000 0.291 141 I C -0.329 175.866 176.117 0.130 0.000 1.112 141 I CA 0.208 61.564 61.300 0.093 0.000 1.350 141 I CB -0.647 37.398 38.000 0.076 0.000 1.419 141 I HN -0.788 7.289 8.210 0.028 0.151 0.523 142 A N 8.552 131.419 122.820 0.079 0.000 1.930 142 A HA -0.082 nan 4.320 nan 0.000 0.217 142 A C -0.367 177.237 177.584 0.034 0.000 1.175 142 A CA 1.915 53.969 52.037 0.029 0.000 0.627 142 A CB 0.449 19.439 19.000 -0.015 0.000 0.815 142 A HN 0.742 8.932 8.150 0.067 0.000 0.443 143 G N -5.328 103.537 108.800 0.108 0.000 2.673 143 G HA2 0.170 nan 3.960 nan 0.000 0.292 143 G HA3 0.170 nan 3.960 nan 0.000 0.292 143 G C -2.757 172.313 174.900 0.283 0.000 1.450 143 G CA 0.110 45.293 45.100 0.140 0.000 0.837 143 G HN -0.844 7.529 8.290 0.139 0.000 0.505 144 T N 1.629 116.422 114.554 0.398 0.000 2.952 144 T HA 0.752 nan 4.350 nan 0.000 0.305 144 T C -1.723 173.134 174.700 0.263 0.000 1.064 144 T CA -0.192 62.053 62.100 0.242 0.000 1.008 144 T CB 2.945 71.788 68.868 -0.041 0.000 1.078 144 T HN 0.186 8.769 8.240 0.571 0.000 0.459 145 V N 0.126 120.161 119.914 0.202 0.000 2.604 145 V HA 1.125 nan 4.120 nan 0.000 0.305 145 V C -2.186 173.828 176.094 -0.134 0.000 1.043 145 V CA -2.634 59.704 62.300 0.063 0.000 0.888 145 V CB 1.888 33.831 31.823 0.201 0.000 0.995 145 V HN 0.480 8.813 8.190 0.237 0.000 0.429 146 L N 1.951 122.962 121.223 -0.354 0.000 2.381 146 L HA 0.857 nan 4.340 nan 0.000 0.268 146 L C -1.445 175.136 176.870 -0.481 0.000 0.997 146 L CA -1.242 53.369 54.840 -0.381 0.000 0.818 146 L CB 3.663 45.391 42.059 -0.552 0.000 1.310 146 L HN 0.162 8.173 8.230 -0.365 0.000 0.416 147 F N 0.052 120.006 119.950 0.007 0.000 2.493 147 F HA 0.490 nan 4.527 nan 0.000 0.329 147 F C 0.030 175.705 175.800 -0.209 0.000 1.126 147 F CA -1.435 56.461 58.000 -0.174 0.000 0.937 147 F CB 2.090 41.020 39.000 -0.117 0.000 1.146 147 F HN 0.837 9.203 8.300 0.110 0.000 0.442 148 G N 4.329 112.976 108.800 -0.255 0.000 2.350 148 G HA2 -0.531 nan 3.960 nan 0.000 0.298 148 G HA3 -0.531 nan 3.960 nan 0.000 0.298 148 G C -0.984 174.035 174.900 0.199 0.000 1.037 148 G CA 0.602 45.763 45.100 0.101 0.000 1.074 148 G HN 0.454 8.449 8.290 -0.491 0.000 0.511 149 Y N 1.160 121.464 120.300 0.007 0.000 2.802 149 Y HA -0.204 nan 4.550 nan 0.000 0.351 149 Y C 0.914 176.802 175.900 -0.020 0.000 1.237 149 Y CA -2.080 56.008 58.100 -0.020 0.000 1.599 149 Y CB -0.041 38.397 38.460 -0.037 0.000 1.214 149 Y HN -0.464 7.960 8.280 0.240 0.000 0.520 150 T N 4.056 118.693 114.554 0.137 0.000 2.788 150 T HA -0.237 nan 4.350 nan 0.000 0.268 150 T C 0.282 174.852 174.700 -0.217 0.000 1.044 150 T CA 2.024 64.087 62.100 -0.062 0.000 1.139 150 T CB -0.201 68.628 68.868 -0.066 0.000 0.867 150 T HN 0.040 8.432 8.240 0.253 0.000 0.454 151 K N -0.832 119.325 120.400 -0.405 0.000 2.675 151 K HA 0.215 nan 4.320 nan 0.000 0.213 151 K C -0.094 175.984 176.600 -0.870 0.000 1.074 151 K CA -1.563 54.421 56.287 -0.505 0.000 1.172 151 K CB -1.589 30.722 32.500 -0.315 0.000 0.927 151 K HN -0.262 7.797 8.250 -0.320 0.000 0.471 152 N N 1.318 119.491 118.700 -0.880 0.000 2.069 152 N HA -0.336 nan 4.740 nan 0.000 0.191 152 N C 0.688 176.007 175.510 -0.317 0.000 1.031 152 N CA 4.130 56.785 53.050 -0.658 0.000 0.852 152 N CB 0.026 38.366 38.487 -0.245 0.000 1.018 152 N HN -0.536 7.382 8.380 -0.615 0.093 0.423 153 L N -1.507 119.585 121.223 -0.219 0.000 2.131 153 L HA -0.176 nan 4.340 nan 0.000 0.206 153 L C 2.414 179.207 176.870 -0.129 0.000 1.087 153 L CA 2.937 57.698 54.840 -0.132 0.000 0.767 153 L CB -0.360 41.644 42.059 -0.092 0.000 0.917 153 L HN 0.022 8.120 8.230 -0.221 0.000 0.441 154 Q N -0.799 118.905 119.800 -0.160 0.000 2.084 154 Q HA -0.355 nan 4.340 nan 0.000 0.202 154 Q C 1.643 177.576 176.000 -0.112 0.000 0.978 154 Q CA 3.515 59.243 55.803 -0.125 0.000 0.844 154 Q CB -0.293 28.368 28.738 -0.129 0.000 0.898 154 Q HN 0.301 8.453 8.270 -0.197 0.000 0.426 155 N N -3.034 115.571 118.700 -0.158 0.000 2.268 155 N HA 0.099 nan 4.740 nan 0.000 0.204 155 N C -0.992 174.487 175.510 -0.052 0.000 1.124 155 N CA -0.935 52.064 53.050 -0.086 0.000 0.838 155 N CB 0.124 38.577 38.487 -0.057 0.000 0.994 155 N HN 0.001 8.122 8.380 -0.255 0.106 0.489 156 R N -3.642 116.815 120.500 -0.072 0.000 3.322 156 R HA -0.428 nan 4.340 nan 0.000 0.253 156 R C 0.444 176.739 176.300 -0.010 0.000 0.987 156 R CA 0.132 56.208 56.100 -0.040 0.000 0.666 156 R CB -3.238 27.049 30.300 -0.021 0.000 1.072 156 R HN -0.283 7.723 8.270 -0.098 0.205 0.447 157 G N -3.071 105.723 108.800 -0.010 0.000 2.225 157 G HA2 -0.463 nan 3.960 nan 0.000 0.267 157 G HA3 -0.463 nan 3.960 nan 0.000 0.267 157 G C -1.136 173.852 174.900 0.146 0.000 1.024 157 G CA 0.797 45.947 45.100 0.083 0.000 0.784 157 G HN 0.662 8.786 8.290 -0.086 0.115 0.507 158 R N -3.741 116.864 120.500 0.175 0.000 2.885 158 R HA 0.473 nan 4.340 nan 0.000 0.260 158 R C -1.939 174.484 176.300 0.206 0.000 1.107 158 R CA -2.751 53.443 56.100 0.156 0.000 0.978 158 R CB 3.229 33.582 30.300 0.088 0.000 1.227 158 R HN -0.609 7.618 8.270 0.138 0.126 0.473 159 I N 1.193 121.856 120.570 0.154 0.000 2.410 159 I HA 0.372 nan 4.170 nan 0.000 0.286 159 I C -2.427 173.761 176.117 0.119 0.000 1.009 159 I CA -3.512 57.859 61.300 0.119 0.000 1.111 159 I CB 2.311 40.332 38.000 0.035 0.000 1.262 159 I HN 0.520 8.824 8.210 0.157 0.000 0.443 160 P HA -0.075 nan 4.420 nan 0.000 0.260 160 P C -1.590 175.751 177.300 0.069 0.000 1.172 160 P CA 1.613 64.748 63.100 0.059 0.000 0.760 160 P CB 0.150 31.872 31.700 0.036 0.000 0.773 161 N N -3.764 114.975 118.700 0.064 0.000 2.850 161 N HA -0.456 nan 4.740 nan 0.000 0.249 161 N C -1.971 173.612 175.510 0.121 0.000 1.060 161 N CA 1.216 54.303 53.050 0.062 0.000 0.825 161 N CB -1.951 36.560 38.487 0.039 0.000 1.132 161 N HN 0.350 8.761 8.380 0.051 0.000 0.564 162 Y N 0.866 121.151 120.300 -0.025 0.000 2.361 162 Y HA 0.289 nan 4.550 nan 0.000 0.337 162 Y C -2.608 173.284 175.900 -0.013 0.000 0.965 162 Y CA -2.835 55.248 58.100 -0.028 0.000 1.091 162 Y CB 2.754 41.194 38.460 -0.035 0.000 1.182 162 Y HN -0.505 7.839 8.280 0.175 0.041 0.450 163 P HA -0.072 nan 4.420 nan 0.000 0.264 163 P C -0.272 176.903 177.300 -0.210 0.000 1.193 163 P CA 0.194 63.117 63.100 -0.295 0.000 0.763 163 P CB 0.702 32.196 31.700 -0.343 0.000 0.810 164 A N 5.346 128.123 122.820 -0.072 0.000 1.978 164 A HA -0.243 nan 4.320 nan 0.000 0.220 164 A C 1.570 179.149 177.584 -0.008 0.000 1.170 164 A CA 2.743 54.772 52.037 -0.014 0.000 0.636 164 A CB -0.629 18.364 19.000 -0.012 0.000 0.810 164 A HN 0.439 8.551 8.150 -0.064 0.000 0.448 165 D N -5.830 114.555 120.400 -0.026 0.000 2.352 165 D HA -0.156 nan 4.640 nan 0.000 0.232 165 D C 0.558 176.919 176.300 0.102 0.000 1.055 165 D CA 1.461 55.477 54.000 0.027 0.000 0.891 165 D CB -1.101 39.705 40.800 0.009 0.000 0.897 165 D HN 0.267 8.580 8.370 -0.059 0.022 0.529 166 R N -2.977 117.563 120.500 0.066 0.000 2.476 166 R HA 0.277 nan 4.340 nan 0.000 0.276 166 R C -1.116 175.482 176.300 0.496 0.000 0.941 166 R CA -0.245 55.964 56.100 0.181 0.000 1.088 166 R CB 1.922 32.111 30.300 -0.185 0.000 1.216 166 R HN -0.421 7.636 8.270 -0.042 0.187 0.533 167 T N 1.249 116.000 114.554 0.328 0.000 2.859 167 T HA 0.507 nan 4.350 nan 0.000 0.281 167 T C -1.135 173.493 174.700 -0.120 0.000 1.005 167 T CA -0.088 62.143 62.100 0.219 0.000 1.025 167 T CB 0.996 69.961 68.868 0.162 0.000 0.977 167 T HN -0.547 7.616 8.240 0.177 0.183 0.458 168 K N 7.279 127.511 120.400 -0.280 0.000 2.637 168 K HA 0.338 nan 4.320 nan 0.000 0.248 168 K C -2.335 173.938 176.600 -0.546 0.000 0.971 168 K CA -0.999 54.904 56.287 -0.640 0.000 0.858 168 K CB 2.755 34.589 32.500 -1.111 0.000 1.170 168 K HN 0.232 8.422 8.250 -0.100 0.000 0.443 169 V N 5.742 125.331 119.914 -0.543 0.000 2.435 169 V HA 0.599 nan 4.120 nan 0.000 0.290 169 V C -0.647 175.137 176.094 -0.516 0.000 1.030 169 V CA -0.867 61.186 62.300 -0.412 0.000 0.881 169 V CB 0.925 32.658 31.823 -0.150 0.000 0.983 169 V HN 0.183 8.066 8.190 -0.510 0.000 0.445 170 F N 6.660 126.479 119.950 -0.218 0.000 2.325 170 F HA 0.311 nan 4.527 nan 0.000 0.369 170 F C -1.513 174.331 175.800 0.073 0.000 1.095 170 F CA -1.517 56.454 58.000 -0.048 0.000 1.082 170 F CB 1.247 40.246 39.000 -0.001 0.000 1.289 170 F HN 0.875 9.078 8.300 -0.161 0.000 0.462 171 c N 5.523 124.310 118.600 0.311 0.000 2.340 171 c HA 0.391 nan 4.570 nan 0.000 0.323 171 c C -1.003 173.314 174.090 0.380 0.000 1.260 171 c CA -1.331 55.214 56.329 0.360 0.000 1.464 171 c CB 1.448 44.081 42.510 0.206 0.000 2.156 171 c HN 0.510 8.867 8.230 0.212 0.000 0.476 172 N N 6.297 125.265 118.700 0.447 0.000 2.530 172 N HA 0.139 nan 4.740 nan 0.000 0.277 172 N C 0.167 175.765 175.510 0.148 0.000 1.168 172 N CA -0.215 52.968 53.050 0.222 0.000 0.979 172 N CB 1.677 40.187 38.487 0.038 0.000 1.141 172 N HN 0.319 9.094 8.380 0.659 0.000 0.459 173 T N 1.364 115.977 114.554 0.099 0.000 2.916 173 T HA -0.067 nan 4.350 nan 0.000 0.303 173 T C 0.827 175.565 174.700 0.063 0.000 1.025 173 T CA 2.338 64.482 62.100 0.073 0.000 1.142 173 T CB 0.268 69.168 68.868 0.054 0.000 0.947 173 T HN 0.371 8.666 8.240 0.092 0.000 0.544 174 G N 6.905 115.740 108.800 0.058 0.000 2.258 174 G HA2 -0.337 nan 3.960 nan 0.000 0.233 174 G HA3 -0.337 nan 3.960 nan 0.000 0.233 174 G C -1.112 173.825 174.900 0.062 0.000 1.006 174 G CA -0.227 44.904 45.100 0.052 0.000 0.620 174 G HN 0.329 8.653 8.290 0.056 0.000 0.511 175 D N 2.948 123.404 120.400 0.093 0.000 2.402 175 D HA 0.143 nan 4.640 nan 0.000 0.235 175 D C 1.081 177.429 176.300 0.079 0.000 1.226 175 D CA -1.237 52.837 54.000 0.123 0.000 0.918 175 D CB -0.569 40.382 40.800 0.252 0.000 1.043 175 D HN -0.492 7.856 8.370 0.104 0.084 0.506 176 L N 4.829 126.067 121.223 0.025 0.000 2.349 176 L HA -0.358 nan 4.340 nan 0.000 0.220 176 L C 1.184 178.032 176.870 -0.036 0.000 1.130 176 L CA 2.329 57.165 54.840 -0.007 0.000 0.791 176 L CB -0.632 41.414 42.059 -0.021 0.000 0.918 176 L HN -0.034 8.208 8.230 0.021 0.000 0.444 177 V N -6.562 113.319 119.914 -0.055 0.000 3.141 177 V HA -0.106 nan 4.120 nan 0.000 0.265 177 V C 1.105 177.178 176.094 -0.035 0.000 1.126 177 V CA 2.196 64.442 62.300 -0.090 0.000 1.141 177 V CB -1.124 30.589 31.823 -0.184 0.000 0.743 177 V HN -0.554 7.769 8.190 -0.045 -0.160 0.492 178 c N -1.327 117.286 118.600 0.021 0.000 2.799 178 c HA 0.132 nan 4.570 nan 0.000 0.267 178 c C 0.506 174.583 174.090 -0.022 0.000 1.257 178 c CA 1.093 57.433 56.329 0.019 0.000 1.702 178 c CB -0.827 41.740 42.510 0.096 0.000 1.934 178 c HN -0.117 8.091 8.230 0.048 0.051 0.594 179 T N 0.122 114.662 114.554 -0.023 0.000 3.483 179 T HA 0.334 nan 4.350 nan 0.000 0.258 179 T C 0.239 174.914 174.700 -0.041 0.000 1.013 179 T CA -0.413 61.671 62.100 -0.028 0.000 1.078 179 T CB -1.232 67.633 68.868 -0.005 0.000 1.111 179 T HN -0.505 7.534 8.240 -0.021 0.188 0.538 180 G N 2.165 110.926 108.800 -0.065 0.000 2.299 180 G HA2 -0.341 nan 3.960 nan 0.000 0.237 180 G HA3 -0.341 nan 3.960 nan 0.000 0.237 180 G C -0.802 174.058 174.900 -0.067 0.000 1.027 180 G CA 0.156 45.217 45.100 -0.066 0.000 0.619 180 G HN 0.176 8.417 8.290 -0.081 0.000 0.513 181 S N 1.044 116.706 115.700 -0.063 0.000 2.738 181 S HA 0.163 nan 4.470 nan 0.000 0.284 181 S C -0.265 174.268 174.600 -0.111 0.000 1.146 181 S CA -0.851 57.309 58.200 -0.067 0.000 0.997 181 S CB 1.485 64.659 63.200 -0.042 0.000 1.081 181 S HN -0.137 8.077 8.310 -0.055 0.064 0.553 182 L N 0.445 121.600 121.223 -0.114 0.000 3.267 182 L HA 0.227 nan 4.340 nan 0.000 0.289 182 L C -0.332 176.468 176.870 -0.118 0.000 1.260 182 L CA -0.891 53.844 54.840 -0.175 0.000 1.034 182 L CB 0.615 42.514 42.059 -0.268 0.000 1.413 182 L HN 0.140 8.328 8.230 -0.070 0.000 0.594 183 I N 1.167 121.689 120.570 -0.080 0.000 2.428 183 I HA 0.026 nan 4.170 nan 0.000 0.289 183 I C -0.330 175.736 176.117 -0.084 0.000 1.019 183 I CA -0.611 60.663 61.300 -0.042 0.000 1.351 183 I CB 1.379 39.371 38.000 -0.013 0.000 1.412 183 I HN -0.527 7.569 8.210 -0.079 0.067 0.513 184 I N 7.344 127.880 120.570 -0.057 0.000 2.354 184 I HA 0.176 nan 4.170 nan 0.000 0.286 184 I C -0.951 175.188 176.117 0.038 0.000 1.007 184 I CA -0.698 60.553 61.300 -0.083 0.000 1.167 184 I CB 0.362 38.299 38.000 -0.104 0.000 1.320 184 I HN 0.147 8.353 8.210 -0.008 0.000 0.458 185 L N 6.710 127.959 121.223 0.044 0.000 2.298 185 L HA 0.469 nan 4.340 nan 0.000 0.268 185 L C 0.650 177.625 176.870 0.176 0.000 1.010 185 L CA -1.290 53.619 54.840 0.115 0.000 0.812 185 L CB 1.558 43.663 42.059 0.076 0.000 1.331 185 L HN -0.047 8.182 8.230 -0.000 0.000 0.450 186 A N 0.063 123.014 122.820 0.219 0.000 1.915 186 A HA -0.238 nan 4.320 nan 0.000 0.220 186 A C -0.531 177.163 177.584 0.184 0.000 1.198 186 A CA 3.988 56.188 52.037 0.271 0.000 0.647 186 A CB -2.456 16.640 19.000 0.161 0.000 0.825 186 A HN 0.698 8.954 8.150 0.176 0.000 0.456 187 P HA -0.197 nan 4.420 nan 0.000 0.223 187 P C 1.356 178.604 177.300 -0.086 0.000 1.144 187 P CA 2.332 65.424 63.100 -0.012 0.000 0.783 187 P CB -0.348 31.363 31.700 0.018 0.000 0.771 188 H N -0.432 118.569 119.070 -0.115 0.000 2.547 188 H HA -0.127 nan 4.556 nan 0.000 0.272 188 H C 0.601 175.821 175.328 -0.179 0.000 0.989 188 H CA 2.862 58.830 56.048 -0.134 0.000 1.214 188 H CB 0.109 29.694 29.762 -0.296 0.000 1.389 188 H HN 0.122 8.298 8.280 0.088 0.157 0.577 189 F N -3.281 116.683 119.950 0.024 0.000 2.653 189 F HA 0.228 nan 4.527 nan 0.000 0.304 189 F C -0.335 175.379 175.800 -0.143 0.000 1.092 189 F CA -0.841 57.156 58.000 -0.006 0.000 1.279 189 F CB 0.096 39.121 39.000 0.042 0.000 1.044 189 F HN 0.052 8.225 8.300 0.075 0.172 0.564 190 A N -0.436 122.268 122.820 -0.194 0.000 3.282 190 A HA 0.212 nan 4.320 nan 0.000 0.287 190 A C -0.965 176.357 177.584 -0.436 0.000 1.366 190 A CA -0.258 51.623 52.037 -0.259 0.000 1.069 190 A CB -1.736 17.147 19.000 -0.195 0.000 1.109 190 A HN -0.502 7.277 8.150 -0.331 0.172 0.638 191 Y N -2.435 117.811 120.300 -0.091 0.000 2.481 191 Y HA 0.062 nan 4.550 nan 0.000 0.247 191 Y C 1.430 177.142 175.900 -0.313 0.000 1.151 191 Y CA -0.734 57.263 58.100 -0.172 0.000 1.238 191 Y CB 0.526 38.856 38.460 -0.216 0.000 1.179 191 Y HN -0.488 7.646 8.280 -0.150 0.057 0.524 192 G N 1.259 109.965 108.800 -0.157 0.000 2.529 192 G HA2 -0.329 nan 3.960 nan 0.000 0.219 192 G HA3 -0.329 nan 3.960 nan 0.000 0.219 192 G C -1.415 173.391 174.900 -0.158 0.000 1.177 192 G CA 2.724 47.713 45.100 -0.186 0.000 0.773 192 G HN 0.599 8.809 8.290 -0.133 0.000 0.573 193 P HA -0.238 nan 4.420 nan 0.000 0.216 193 P C 1.210 178.458 177.300 -0.087 0.000 1.150 193 P CA 2.906 65.962 63.100 -0.073 0.000 0.843 193 P CB -0.234 31.443 31.700 -0.038 0.000 0.787 194 D N -2.406 117.920 120.400 -0.123 0.000 2.149 194 D HA -0.181 nan 4.640 nan 0.000 0.201 194 D C 1.711 177.876 176.300 -0.225 0.000 0.972 194 D CA 2.938 56.801 54.000 -0.228 0.000 0.835 194 D CB -0.593 39.966 40.800 -0.403 0.000 0.966 194 D HN -0.467 7.727 8.370 -0.103 0.114 0.476 195 A N -0.610 122.031 122.820 -0.299 0.000 1.969 195 A HA -0.197 nan 4.320 nan 0.000 0.218 195 A C 1.205 178.705 177.584 -0.141 0.000 1.169 195 A CA 2.441 54.315 52.037 -0.272 0.000 0.635 195 A CB -0.419 18.272 19.000 -0.516 0.000 0.810 195 A HN -0.426 7.504 8.150 -0.367 0.000 0.445 196 R N -3.238 117.180 120.500 -0.136 0.000 2.161 196 R HA -0.089 nan 4.340 nan 0.000 0.213 196 R C 0.901 177.169 176.300 -0.054 0.000 1.055 196 R CA 1.721 57.766 56.100 -0.092 0.000 0.996 196 R CB 0.524 30.771 30.300 -0.088 0.000 0.901 196 R HN -0.307 7.849 8.270 -0.159 0.018 0.456 197 G N -2.079 106.697 108.800 -0.039 0.000 2.474 197 G HA2 0.450 nan 3.960 nan 0.000 0.205 197 G HA3 0.450 nan 3.960 nan 0.000 0.205 197 G C -1.908 173.019 174.900 0.044 0.000 1.934 197 G CA 0.117 45.216 45.100 -0.001 0.000 0.713 197 G HN -0.465 7.688 8.290 -0.061 0.101 0.773 198 P HA -0.308 nan 4.420 nan 0.000 0.218 198 P C 0.968 178.437 177.300 0.282 0.000 1.150 198 P CA 2.505 65.717 63.100 0.187 0.000 0.841 198 P CB -0.245 31.613 31.700 0.263 0.000 0.784 199 A N -1.879 121.049 122.820 0.180 0.000 1.832 199 A HA -0.092 nan 4.320 nan 0.000 0.214 199 A C -0.850 176.909 177.584 0.292 0.000 1.200 199 A CA 4.412 56.634 52.037 0.308 0.000 0.610 199 A CB -2.520 16.668 19.000 0.313 0.000 0.842 199 A HN 0.416 8.550 8.150 0.037 0.038 0.444 200 P HA -0.198 nan 4.420 nan 0.000 0.223 200 P C 1.380 178.734 177.300 0.091 0.000 1.151 200 P CA 2.314 65.459 63.100 0.075 0.000 0.787 200 P CB -0.683 31.003 31.700 -0.023 0.000 0.788 201 E N -1.380 118.894 120.200 0.123 0.000 2.110 201 E HA -0.345 nan 4.350 nan 0.000 0.193 201 E C 1.942 178.646 176.600 0.174 0.000 0.988 201 E CA 3.127 59.595 56.400 0.113 0.000 0.804 201 E CB -0.249 29.524 29.700 0.123 0.000 0.745 201 E HN -0.558 7.855 8.360 0.131 0.025 0.458 202 F N 0.277 120.286 119.950 0.099 0.000 2.084 202 F HA -0.277 nan 4.527 nan 0.000 0.296 202 F C 1.213 177.077 175.800 0.108 0.000 1.111 202 F CA 2.572 60.634 58.000 0.104 0.000 1.224 202 F CB 0.156 39.236 39.000 0.133 0.000 0.991 202 F HN -0.889 7.641 8.300 0.402 0.010 0.471 203 L N -1.259 119.951 121.223 -0.022 0.000 2.013 203 L HA -0.545 nan 4.340 nan 0.000 0.212 203 L C 2.310 179.156 176.870 -0.041 0.000 1.073 203 L CA 3.519 58.299 54.840 -0.100 0.000 0.753 203 L CB -0.444 41.666 42.059 0.084 0.000 0.890 203 L HN -0.659 7.725 8.230 0.257 0.000 0.432 204 I N -3.494 117.103 120.570 0.044 0.000 2.286 204 I HA -0.561 nan 4.170 nan 0.000 0.248 204 I C 1.769 177.919 176.117 0.055 0.000 1.115 204 I CA 4.092 65.461 61.300 0.116 0.000 1.392 204 I CB -0.421 37.549 38.000 -0.050 0.000 1.065 204 I HN -0.128 8.105 8.210 0.039 0.000 0.418 205 E N 0.299 120.482 120.200 -0.029 0.000 2.106 205 E HA -0.352 nan 4.350 nan 0.000 0.192 205 E C 2.337 178.883 176.600 -0.090 0.000 0.984 205 E CA 3.263 59.638 56.400 -0.041 0.000 0.806 205 E CB -0.336 29.355 29.700 -0.014 0.000 0.750 205 E HN -0.430 7.786 8.360 -0.042 0.119 0.458 206 K N -1.572 118.700 120.400 -0.213 0.000 2.148 206 K HA -0.166 nan 4.320 nan 0.000 0.204 206 K C 2.622 179.171 176.600 -0.086 0.000 1.050 206 K CA 1.988 58.151 56.287 -0.207 0.000 0.942 206 K CB -0.551 31.734 32.500 -0.358 0.000 0.724 206 K HN -0.261 7.710 8.250 -0.311 0.092 0.446 207 V N 0.044 119.942 119.914 -0.028 0.000 2.358 207 V HA -0.359 nan 4.120 nan 0.000 0.246 207 V C 2.238 178.342 176.094 0.017 0.000 1.047 207 V CA 4.187 66.486 62.300 -0.001 0.000 1.035 207 V CB -0.733 31.112 31.823 0.036 0.000 0.658 207 V HN -0.221 7.844 8.190 -0.013 0.118 0.452 208 R N -1.581 118.949 120.500 0.050 0.000 2.115 208 R HA -0.281 nan 4.340 nan 0.000 0.230 208 R C 1.962 178.266 176.300 0.007 0.000 1.111 208 R CA 2.746 58.870 56.100 0.040 0.000 0.976 208 R CB -0.302 30.025 30.300 0.045 0.000 0.870 208 R HN -0.312 7.998 8.270 0.067 0.000 0.445 209 A N -0.187 122.627 122.820 -0.010 0.000 1.858 209 A HA -0.141 nan 4.320 nan 0.000 0.216 209 A C 1.721 179.293 177.584 -0.021 0.000 1.190 209 A CA 2.608 54.634 52.037 -0.017 0.000 0.617 209 A CB -0.052 18.931 19.000 -0.029 0.000 0.827 209 A HN -0.209 7.833 8.150 -0.017 0.098 0.443 210 V N -5.627 114.270 119.914 -0.028 0.000 2.970 210 V HA -0.169 nan 4.120 nan 0.000 0.260 210 V C 0.970 177.049 176.094 -0.025 0.000 1.100 210 V CA 1.979 64.261 62.300 -0.029 0.000 1.122 210 V CB -0.179 31.623 31.823 -0.035 0.000 0.721 210 V HN -0.349 7.821 8.190 -0.034 0.000 0.483 211 R N 0.113 120.601 120.500 -0.021 0.000 1.850 211 R HA 0.227 nan 4.340 nan 0.000 0.152 211 R C -0.124 176.171 176.300 -0.009 0.000 2.001 211 R CA -0.186 55.903 56.100 -0.018 0.000 1.578 211 R CB 1.630 31.916 30.300 -0.022 0.000 1.261 211 R HN -0.289 7.831 8.270 -0.017 0.140 0.478 212 G N -2.152 106.649 108.800 0.001 0.000 2.350 212 G HA2 -0.127 nan 3.960 nan 0.000 0.529 212 G HA3 -0.127 nan 3.960 nan 0.000 0.529 212 G C -2.125 172.781 174.900 0.010 0.000 1.297 212 G CA -0.630 44.473 45.100 0.004 0.000 0.995 212 G HN -0.005 8.289 8.290 0.007 0.000 0.546 213 S N 0.000 115.705 115.700 0.008 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.206 58.200 0.009 0.000 1.107 213 S CB 0.000 63.211 63.200 0.017 0.000 0.593 213 S HN 0.000 8.313 8.310 0.006 0.000 0.517