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 1dlm_1_B DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.110 176.094 0.026 0.000 1.182 3 V CA 0.000 62.310 62.300 0.016 0.000 1.235 3 V CB 0.000 31.829 31.823 0.011 0.000 1.184 4 K N 5.169 125.590 120.400 0.036 0.000 2.541 4 K HA 0.627 4.947 4.320 -0.000 0.000 0.250 4 K C 0.187 176.828 176.600 0.069 0.000 0.950 4 K CA -0.357 55.966 56.287 0.060 0.000 0.805 4 K CB 2.634 35.172 32.500 0.063 0.000 1.166 4 K HN 0.749 nan 8.250 nan 0.000 0.430 5 I N -1.934 118.693 120.570 0.095 0.000 4.526 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.330 5 I C 1.500 177.682 176.117 0.108 0.000 1.323 5 I CA -0.295 61.052 61.300 0.078 0.000 1.218 5 I CB 0.041 38.069 38.000 0.047 0.000 1.233 5 I HN 0.281 nan 8.210 nan 0.000 0.430 6 F N 3.641 123.622 119.950 0.051 0.000 2.063 6 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 6 F C 1.323 177.164 175.800 0.068 0.000 1.109 6 F CA 2.062 60.110 58.000 0.080 0.000 1.212 6 F CB -0.549 38.494 39.000 0.072 0.000 0.973 6 F HN 0.114 nan 8.300 nan 0.000 0.480 7 N N -0.214 118.464 118.700 -0.036 0.000 2.484 7 N HA 0.079 4.819 4.740 -0.000 0.000 0.245 7 N C -0.829 174.632 175.510 -0.083 0.000 1.184 7 N CA 0.237 53.212 53.050 -0.125 0.000 0.884 7 N CB -0.023 38.499 38.487 0.058 0.000 1.182 7 N HN 0.282 nan 8.380 nan 0.000 0.493 8 T N -3.579 110.919 114.554 -0.093 0.000 2.925 8 T HA 0.190 4.540 4.350 -0.000 0.000 0.285 8 T C 1.138 175.799 174.700 -0.065 0.000 1.021 8 T CA -0.786 61.284 62.100 -0.050 0.000 1.042 8 T CB 2.064 70.919 68.868 -0.022 0.000 1.037 8 T HN -0.123 nan 8.240 nan 0.000 0.481 9 Q N 0.877 120.654 119.800 -0.038 0.000 2.112 9 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 9 Q C 1.680 177.671 176.000 -0.014 0.000 0.987 9 Q CA 2.118 57.904 55.803 -0.029 0.000 0.858 9 Q CB -0.441 28.288 28.738 -0.014 0.000 0.905 9 Q HN 0.763 nan 8.270 nan 0.000 0.420 10 D N -0.489 119.907 120.400 -0.007 0.000 2.106 10 D HA -0.146 4.494 4.640 -0.000 0.000 0.191 10 D C 2.029 178.363 176.300 0.056 0.000 0.997 10 D CA 1.432 55.440 54.000 0.012 0.000 0.834 10 D CB -0.190 40.603 40.800 -0.013 0.000 0.956 10 D HN 0.119 nan 8.370 nan 0.000 0.448 11 V N 1.508 121.442 119.914 0.034 0.000 2.427 11 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 11 V C 2.546 178.675 176.094 0.058 0.000 1.051 11 V CA 1.333 63.698 62.300 0.109 0.000 1.048 11 V CB -0.399 31.453 31.823 0.048 0.000 0.666 11 V HN 0.121 nan 8.190 nan 0.000 0.456 12 Q N -0.148 119.605 119.800 -0.078 0.000 2.084 12 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 12 Q C 2.028 178.031 176.000 0.005 0.000 0.978 12 Q CA 1.558 57.302 55.803 -0.099 0.000 0.844 12 Q CB -0.543 28.118 28.738 -0.129 0.000 0.898 12 Q HN 0.625 nan 8.270 nan 0.000 0.426 13 D N -0.120 120.303 120.400 0.038 0.000 2.178 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 13 D C 1.636 178.002 176.300 0.110 0.000 0.974 13 D CA 0.438 54.471 54.000 0.054 0.000 0.841 13 D CB -0.303 40.530 40.800 0.054 0.000 0.953 13 D HN 0.134 nan 8.370 nan 0.000 0.478 14 F N 1.505 121.456 119.950 0.001 0.000 2.146 14 F HA -0.136 4.391 4.527 0.000 0.000 0.298 14 F C 1.947 177.763 175.800 0.027 0.000 1.096 14 F CA 0.728 58.747 58.000 0.032 0.000 1.275 14 F CB -0.181 38.862 39.000 0.072 0.000 1.008 14 F HN -0.146 nan 8.300 nan 0.000 0.480 15 L N 0.503 121.674 121.223 -0.087 0.000 2.083 15 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 15 L C 2.469 179.293 176.870 -0.077 0.000 1.083 15 L CA 1.646 56.360 54.840 -0.211 0.000 0.752 15 L CB -1.322 40.645 42.059 -0.153 0.000 0.899 15 L HN 0.216 nan 8.230 nan 0.000 0.433 16 R N -1.270 119.205 120.500 -0.041 0.000 2.092 16 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 16 R C 2.227 178.450 176.300 -0.128 0.000 1.119 16 R CA 0.854 56.875 56.100 -0.132 0.000 0.970 16 R CB -0.327 29.893 30.300 -0.133 0.000 0.864 16 R HN 0.187 nan 8.270 nan 0.000 0.440 17 V N 1.240 121.085 119.914 -0.116 0.000 2.244 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 17 V C 2.488 178.492 176.094 -0.150 0.000 1.042 17 V CA 2.024 64.265 62.300 -0.099 0.000 1.006 17 V CB -0.797 31.008 31.823 -0.031 0.000 0.641 17 V HN 0.389 nan 8.190 nan 0.000 0.446 18 A N -0.400 122.239 122.820 -0.302 0.000 1.978 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 18 A C 2.308 179.805 177.584 -0.144 0.000 1.170 18 A CA 2.249 54.118 52.037 -0.280 0.000 0.636 18 A CB -0.585 18.120 19.000 -0.491 0.000 0.810 18 A HN 0.525 nan 8.150 nan 0.000 0.448 19 S N -1.563 114.065 115.700 -0.120 0.000 2.603 19 S HA 0.331 4.801 4.470 -0.000 0.000 0.220 19 S C 1.435 175.999 174.600 -0.060 0.000 0.967 19 S CA 0.746 58.911 58.200 -0.058 0.000 0.920 19 S CB -0.126 63.076 63.200 0.004 0.000 0.773 19 S HN 1.605 nan 8.310 nan 0.000 0.529 20 G N 1.292 110.051 108.800 -0.069 0.000 2.168 20 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 20 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 20 G C 0.656 175.516 174.900 -0.066 0.000 0.997 20 G CA 0.429 45.497 45.100 -0.054 0.000 0.708 20 G HN 0.406 nan 8.290 nan 0.000 0.520 21 L N 0.074 121.235 121.223 -0.102 0.000 1.990 21 L HA 0.012 4.352 4.340 -0.000 0.000 0.213 21 L C 2.535 179.352 176.870 -0.089 0.000 1.072 21 L CA 2.690 57.454 54.840 -0.127 0.000 0.755 21 L CB -0.522 41.405 42.059 -0.220 0.000 0.889 21 L HN 0.291 nan 8.230 nan 0.000 0.432 22 E N -1.123 119.032 120.200 -0.075 0.000 2.511 22 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 22 E C 0.663 177.241 176.600 -0.037 0.000 1.066 22 E CA 0.002 56.371 56.400 -0.052 0.000 0.871 22 E CB -0.230 29.445 29.700 -0.042 0.000 0.863 22 E HN 0.307 nan 8.360 nan 0.000 0.520 23 Q N 0.329 120.107 119.800 -0.038 0.000 2.352 23 Q HA 0.008 4.348 4.340 -0.000 0.000 0.260 23 Q C 0.906 176.892 176.000 -0.023 0.000 0.976 23 Q CA 0.394 56.181 55.803 -0.026 0.000 0.881 23 Q CB 0.922 29.645 28.738 -0.025 0.000 1.235 23 Q HN 0.133 nan 8.270 nan 0.000 0.419 24 E N 1.805 121.995 120.200 -0.017 0.000 2.028 24 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 24 E C 0.368 176.960 176.600 -0.013 0.000 0.984 24 E CA 0.743 57.134 56.400 -0.014 0.000 0.800 24 E CB -0.040 29.653 29.700 -0.011 0.000 0.758 24 E HN 0.804 nan 8.360 nan 0.000 0.448 25 G N -0.707 108.087 108.800 -0.011 0.000 2.621 25 G HA2 0.465 4.425 3.960 -0.000 0.000 0.271 25 G HA3 0.465 4.425 3.960 -0.000 0.000 0.271 25 G C 0.156 175.050 174.900 -0.010 0.000 1.236 25 G CA -0.022 45.072 45.100 -0.009 0.000 0.958 25 G HN 0.565 nan 8.290 nan 0.000 0.512 26 G N -1.126 107.669 108.800 -0.008 0.000 2.498 26 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.651 26 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.651 26 G C -0.499 174.397 174.900 -0.008 0.000 1.284 26 G CA -0.048 45.047 45.100 -0.008 0.000 0.950 26 G HN 1.040 nan 8.290 nan 0.000 0.511 27 N N 1.323 120.019 118.700 -0.007 0.000 2.511 27 N HA 0.529 5.269 4.740 -0.000 0.000 0.249 27 N C -0.531 174.974 175.510 -0.008 0.000 0.971 27 N CA -1.853 51.194 53.050 -0.006 0.000 0.938 27 N CB 1.871 40.356 38.487 -0.003 0.000 1.131 27 N HN 0.286 nan 8.380 nan 0.000 0.505 28 P HA -0.218 nan 4.420 nan 0.000 0.217 28 P C 1.143 178.439 177.300 -0.006 0.000 1.148 28 P CA 1.040 64.133 63.100 -0.012 0.000 0.828 28 P CB 0.356 32.048 31.700 -0.013 0.000 0.783 29 R N 0.764 121.263 120.500 -0.002 0.000 2.066 29 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 29 R C 2.192 178.496 176.300 0.007 0.000 1.131 29 R CA 1.510 57.612 56.100 0.003 0.000 0.955 29 R CB -1.642 28.660 30.300 0.003 0.000 0.851 29 R HN 0.010 nan 8.270 nan 0.000 0.432 30 V N 1.269 121.185 119.914 0.004 0.000 2.358 30 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 30 V C 2.160 178.259 176.094 0.009 0.000 1.047 30 V CA 2.109 64.412 62.300 0.006 0.000 1.035 30 V CB -0.452 31.373 31.823 0.003 0.000 0.658 30 V HN 0.343 nan 8.190 nan 0.000 0.452 31 K N -0.040 120.362 120.400 0.003 0.000 2.026 31 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 31 K C 2.306 178.923 176.600 0.029 0.000 1.048 31 K CA 1.890 58.178 56.287 0.002 0.000 0.929 31 K CB -0.277 32.210 32.500 -0.022 0.000 0.713 31 K HN 0.526 nan 8.250 nan 0.000 0.439 32 Q N 1.189 121.003 119.800 0.024 0.000 2.061 32 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 32 Q C 2.046 178.086 176.000 0.067 0.000 0.984 32 Q CA 1.626 57.458 55.803 0.049 0.000 0.846 32 Q CB -0.082 28.673 28.738 0.028 0.000 0.902 32 Q HN 0.334 nan 8.270 nan 0.000 0.421 33 I N 0.404 120.999 120.570 0.041 0.000 2.252 33 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 33 I C 2.209 178.343 176.117 0.027 0.000 1.102 33 I CA 0.469 61.788 61.300 0.032 0.000 1.385 33 I CB -0.257 37.756 38.000 0.022 0.000 1.064 33 I HN 0.309 nan 8.210 nan 0.000 0.414 34 I N 0.517 121.105 120.570 0.029 0.000 2.179 34 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 34 I C 2.639 178.766 176.117 0.015 0.000 1.088 34 I CA 1.854 63.165 61.300 0.018 0.000 1.357 34 I CB -1.558 36.452 38.000 0.015 0.000 1.051 34 I HN 0.323 nan 8.210 nan 0.000 0.409 35 H N 1.294 120.330 119.070 -0.056 0.000 2.319 35 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 35 H C 2.325 177.619 175.328 -0.058 0.000 1.092 35 H CA 2.432 58.434 56.048 -0.077 0.000 1.302 35 H CB -0.059 29.665 29.762 -0.063 0.000 1.373 35 H HN 0.054 nan 8.280 nan 0.000 0.497 36 R N 0.249 120.695 120.500 -0.091 0.000 2.066 36 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 36 R C 2.341 178.581 176.300 -0.099 0.000 1.131 36 R CA 1.696 57.726 56.100 -0.116 0.000 0.955 36 R CB -0.952 29.337 30.300 -0.017 0.000 0.851 36 R HN 0.301 nan 8.270 nan 0.000 0.432 37 V N 1.075 120.957 119.914 -0.053 0.000 2.261 37 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 37 V C 2.430 178.498 176.094 -0.044 0.000 1.047 37 V CA 2.059 64.342 62.300 -0.028 0.000 1.015 37 V CB -0.529 31.293 31.823 -0.002 0.000 0.642 37 V HN 0.293 nan 8.190 nan 0.000 0.446 38 L N -0.268 120.901 121.223 -0.091 0.000 2.012 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 38 L C 2.675 179.416 176.870 -0.215 0.000 1.073 38 L CA 1.809 56.563 54.840 -0.144 0.000 0.748 38 L CB -0.817 41.077 42.059 -0.274 0.000 0.891 38 L HN 0.316 nan 8.230 nan 0.000 0.431 39 S N -0.106 115.438 115.700 -0.260 0.000 2.359 39 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 39 S C 1.573 176.150 174.600 -0.038 0.000 1.039 39 S CA 1.733 59.874 58.200 -0.098 0.000 1.042 39 S CB -0.382 62.723 63.200 -0.158 0.000 0.915 39 S HN 0.456 nan 8.310 nan 0.000 0.439 40 D N 1.273 121.628 120.400 -0.074 0.000 2.117 40 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 40 D C 1.934 178.193 176.300 -0.068 0.000 0.987 40 D CA 0.769 54.715 54.000 -0.090 0.000 0.829 40 D CB -0.369 40.401 40.800 -0.051 0.000 0.961 40 D HN 0.319 nan 8.370 nan 0.000 0.460 41 L N -0.334 120.902 121.223 0.021 0.000 2.056 41 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 41 L C 2.459 179.411 176.870 0.137 0.000 1.078 41 L CA 0.822 55.712 54.840 0.084 0.000 0.749 41 L CB -0.444 41.702 42.059 0.145 0.000 0.901 41 L HN 0.018 nan 8.230 nan 0.000 0.433 42 Y N 0.519 120.793 120.300 -0.043 0.000 2.181 42 Y HA -0.285 4.265 4.550 0.000 0.000 0.288 42 Y C 2.710 178.496 175.900 -0.189 0.000 1.146 42 Y CA 1.401 59.502 58.100 0.003 0.000 1.164 42 Y CB -0.479 38.129 38.460 0.246 0.000 0.982 42 Y HN 0.120 nan 8.280 nan 0.000 0.515 43 K N -0.068 120.086 120.400 -0.410 0.000 2.057 43 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 43 K C 2.255 178.656 176.600 -0.330 0.000 1.050 43 K CA 1.059 56.860 56.287 -0.810 0.000 0.935 43 K CB -0.233 31.530 32.500 -1.228 0.000 0.715 43 K HN 0.199 nan 8.250 nan 0.000 0.439 44 A N 1.334 124.035 122.820 -0.198 0.000 1.972 44 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 44 A C 2.038 179.577 177.584 -0.076 0.000 1.169 44 A CA 1.241 53.212 52.037 -0.110 0.000 0.635 44 A CB -0.512 18.450 19.000 -0.064 0.000 0.810 44 A HN 0.353 nan 8.150 nan 0.000 0.446 45 I N -0.767 119.765 120.570 -0.065 0.000 2.226 45 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 45 I C 2.600 178.684 176.117 -0.055 0.000 1.100 45 I CA 1.877 63.144 61.300 -0.055 0.000 1.374 45 I CB -0.240 37.707 38.000 -0.088 0.000 1.057 45 I HN 0.567 nan 8.210 nan 0.000 0.413 46 E N 0.991 121.155 120.200 -0.060 0.000 2.046 46 E HA -0.231 4.119 4.350 -0.000 0.000 0.190 46 E C 1.681 178.259 176.600 -0.037 0.000 0.982 46 E CA 1.370 57.751 56.400 -0.032 0.000 0.800 46 E CB 0.112 29.815 29.700 0.006 0.000 0.756 46 E HN 0.346 nan 8.360 nan 0.000 0.449 47 D N 0.628 120.989 120.400 -0.066 0.000 2.123 47 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 47 D C 1.766 178.044 176.300 -0.037 0.000 0.992 47 D CA 1.029 54.997 54.000 -0.053 0.000 0.833 47 D CB -0.068 40.687 40.800 -0.075 0.000 0.954 47 D HN 0.269 nan 8.370 nan 0.000 0.455 48 L N 0.151 121.351 121.223 -0.038 0.000 2.611 48 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 48 L C 0.436 177.295 176.870 -0.018 0.000 1.137 48 L CA -0.105 54.719 54.840 -0.026 0.000 0.901 48 L CB -0.544 41.499 42.059 -0.026 0.000 1.098 48 L HN 0.115 nan 8.230 nan 0.000 0.456 49 N N 1.590 120.279 118.700 -0.019 0.000 2.705 49 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 49 N C -0.032 175.473 175.510 -0.008 0.000 1.008 49 N CA -0.257 52.785 53.050 -0.012 0.000 0.742 49 N CB -0.516 37.967 38.487 -0.006 0.000 0.906 49 N HN 0.328 nan 8.380 nan 0.000 0.541 50 I N 1.573 122.136 120.570 -0.012 0.000 2.598 50 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 50 I C 1.521 177.640 176.117 0.004 0.000 1.140 50 I CA 0.130 61.430 61.300 0.001 0.000 1.420 50 I CB 0.698 38.702 38.000 0.007 0.000 1.387 50 I HN 0.216 nan 8.210 nan 0.000 0.553 51 T N 1.349 115.917 114.554 0.025 0.000 2.847 51 T HA 0.188 4.538 4.350 -0.000 0.000 0.279 51 T C 1.119 175.863 174.700 0.073 0.000 0.984 51 T CA -0.773 61.350 62.100 0.039 0.000 0.988 51 T CB 1.546 70.443 68.868 0.049 0.000 1.040 51 T HN 0.530 nan 8.240 nan 0.000 0.528 52 S N 0.720 116.481 115.700 0.101 0.000 2.382 52 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 52 S C 1.563 176.354 174.600 0.319 0.000 1.027 52 S CA 1.425 59.747 58.200 0.202 0.000 0.991 52 S CB -0.618 62.752 63.200 0.282 0.000 0.823 52 S HN 0.808 nan 8.310 nan 0.000 0.469 53 D N 1.263 121.800 120.400 0.228 0.000 2.097 53 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 53 D C 2.070 178.469 176.300 0.166 0.000 0.989 53 D CA 1.104 55.230 54.000 0.210 0.000 0.827 53 D CB -0.241 40.635 40.800 0.127 0.000 0.966 53 D HN 0.509 nan 8.370 nan 0.000 0.456 54 E N -0.651 119.614 120.200 0.109 0.000 2.047 54 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 54 E C 1.958 178.575 176.600 0.028 0.000 0.987 54 E CA 0.610 57.046 56.400 0.060 0.000 0.799 54 E CB -0.255 29.469 29.700 0.039 0.000 0.752 54 E HN 0.334 nan 8.360 nan 0.000 0.449 55 Y N 0.497 120.738 120.300 -0.100 0.000 2.040 55 Y HA -0.302 4.248 4.550 -0.000 0.000 0.275 55 Y C 1.766 177.506 175.900 -0.268 0.000 1.171 55 Y CA 1.941 59.886 58.100 -0.257 0.000 1.123 55 Y CB -0.692 37.489 38.460 -0.465 0.000 0.963 55 Y HN 0.097 nan 8.280 nan 0.000 0.493 56 W N -0.226 121.048 121.300 -0.043 0.000 2.421 56 W HA -0.113 4.547 4.660 0.000 0.000 0.270 56 W C 2.593 179.053 176.519 -0.098 0.000 1.233 56 W CA 1.163 58.450 57.345 -0.097 0.000 1.226 56 W CB -0.512 28.980 29.460 0.054 0.000 1.121 56 W HN 0.207 nan 8.180 nan 0.000 0.579 57 A N 0.467 123.348 122.820 0.101 0.000 1.898 57 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 57 A C 2.259 179.858 177.584 0.025 0.000 1.181 57 A CA 1.786 53.868 52.037 0.075 0.000 0.620 57 A CB -1.425 17.607 19.000 0.052 0.000 0.819 57 A HN 0.299 nan 8.150 nan 0.000 0.442 58 G N -0.444 108.301 108.800 -0.091 0.000 2.418 58 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.217 58 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.217 58 G C 1.501 176.348 174.900 -0.089 0.000 1.158 58 G CA 1.265 46.301 45.100 -0.107 0.000 0.771 58 G HN 0.308 nan 8.290 nan 0.000 0.545 59 V N 1.562 121.331 119.914 -0.242 0.000 2.343 59 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 59 V C 3.320 179.438 176.094 0.040 0.000 1.051 59 V CA 1.991 64.216 62.300 -0.126 0.000 1.036 59 V CB -0.835 30.932 31.823 -0.094 0.000 0.654 59 V HN 0.477 nan 8.190 nan 0.000 0.451 60 A N -0.946 121.928 122.820 0.090 0.000 1.933 60 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 60 A C 2.157 179.788 177.584 0.078 0.000 1.175 60 A CA 2.008 54.101 52.037 0.093 0.000 0.628 60 A CB -0.767 18.297 19.000 0.106 0.000 0.814 60 A HN 0.636 nan 8.150 nan 0.000 0.444 61 Y N 0.536 120.833 120.300 -0.005 0.000 2.181 61 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 61 Y C 1.952 177.850 175.900 -0.003 0.000 1.146 61 Y CA 1.536 59.634 58.100 -0.004 0.000 1.164 61 Y CB -0.130 38.322 38.460 -0.012 0.000 0.982 61 Y HN 0.182 nan 8.280 nan 0.000 0.515 62 L N 0.521 121.731 121.223 -0.021 0.000 2.046 62 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 62 L C 2.122 178.920 176.870 -0.120 0.000 1.077 62 L CA 1.554 56.341 54.840 -0.089 0.000 0.747 62 L CB -1.744 40.313 42.059 -0.003 0.000 0.896 62 L HN 0.353 nan 8.230 nan 0.000 0.432 63 N N 0.533 119.193 118.700 -0.067 0.000 2.043 63 N HA -0.224 4.516 4.740 -0.000 0.000 0.193 63 N C 1.857 177.312 175.510 -0.093 0.000 1.037 63 N CA 1.552 54.571 53.050 -0.051 0.000 0.851 63 N CB -0.214 38.267 38.487 -0.010 0.000 1.027 63 N HN 0.612 nan 8.380 nan 0.000 0.422 64 Q N 0.110 119.832 119.800 -0.130 0.000 2.297 64 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 64 Q C 2.007 177.878 176.000 -0.215 0.000 0.962 64 Q CA 0.741 56.459 55.803 -0.143 0.000 0.879 64 Q CB -0.321 28.348 28.738 -0.116 0.000 0.947 64 Q HN 0.222 nan 8.270 nan 0.000 0.462 65 L N 1.520 122.531 121.223 -0.353 0.000 2.005 65 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 65 L C 2.290 179.063 176.870 -0.161 0.000 1.072 65 L CA 2.479 57.112 54.840 -0.346 0.000 0.744 65 L CB -0.984 40.810 42.059 -0.442 0.000 0.895 65 L HN 0.284 nan 8.230 nan 0.000 0.433 66 G N -1.293 107.433 108.800 -0.124 0.000 2.408 66 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 66 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 66 G C 1.599 176.468 174.900 -0.052 0.000 1.150 66 G CA 0.652 45.712 45.100 -0.068 0.000 0.776 66 G HN 0.635 nan 8.290 nan 0.000 0.542 67 A N 1.165 123.949 122.820 -0.060 0.000 1.978 67 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 67 A C 1.977 179.539 177.584 -0.037 0.000 1.170 67 A CA 1.812 53.823 52.037 -0.042 0.000 0.636 67 A CB -0.356 18.619 19.000 -0.042 0.000 0.810 67 A HN 0.402 nan 8.150 nan 0.000 0.448 68 N N -0.185 118.487 118.700 -0.047 0.000 2.322 68 N HA 0.091 4.831 4.740 -0.000 0.000 0.194 68 N C -0.349 175.151 175.510 -0.017 0.000 1.126 68 N CA 0.143 53.174 53.050 -0.031 0.000 0.845 68 N CB 0.315 38.780 38.487 -0.036 0.000 0.976 68 N HN 0.222 nan 8.380 nan 0.000 0.475 69 Q N -0.279 119.509 119.800 -0.019 0.000 2.435 69 Q HA -0.252 4.088 4.340 -0.000 0.000 0.286 69 Q C -0.296 175.706 176.000 0.002 0.000 1.229 69 Q CA 0.754 56.554 55.803 -0.004 0.000 0.884 69 Q CB -2.034 26.714 28.738 0.016 0.000 1.245 69 Q HN 0.628 nan 8.270 nan 0.000 0.488 70 E N -1.316 118.878 120.200 -0.010 0.000 2.465 70 E HA 0.230 4.580 4.350 -0.000 0.000 0.195 70 E C 1.502 178.117 176.600 0.024 0.000 1.028 70 E CA 0.450 56.856 56.400 0.010 0.000 0.899 70 E CB 0.266 29.972 29.700 0.010 0.000 1.032 70 E HN 0.457 nan 8.360 nan 0.000 0.468 71 A N 0.520 123.343 122.820 0.006 0.000 1.933 71 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 71 A C 2.192 179.796 177.584 0.033 0.000 1.175 71 A CA 1.564 53.609 52.037 0.013 0.000 0.628 71 A CB -0.602 18.390 19.000 -0.012 0.000 0.814 71 A HN 0.345 nan 8.150 nan 0.000 0.444 72 G N -1.358 107.460 108.800 0.030 0.000 2.744 72 G HA2 0.156 4.116 3.960 -0.000 0.000 0.211 72 G HA3 0.156 4.116 3.960 -0.000 0.000 0.211 72 G C 1.234 176.177 174.900 0.071 0.000 1.143 72 G CA 0.910 46.033 45.100 0.038 0.000 0.788 72 G HN 0.417 nan 8.290 nan 0.000 0.534 73 L N -0.350 120.931 121.223 0.097 0.000 2.316 73 L HA 0.441 4.781 4.340 -0.000 0.000 0.207 73 L C 2.276 179.295 176.870 0.248 0.000 1.070 73 L CA 0.691 55.635 54.840 0.173 0.000 0.820 73 L CB -0.195 41.954 42.059 0.150 0.000 0.992 73 L HN 0.115 nan 8.230 nan 0.000 0.466 74 L N -1.377 119.968 121.223 0.203 0.000 2.156 74 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 74 L C 2.490 179.506 176.870 0.244 0.000 1.095 74 L CA 1.377 56.363 54.840 0.244 0.000 0.770 74 L CB -0.162 42.028 42.059 0.218 0.000 0.914 74 L HN 0.448 nan 8.230 nan 0.000 0.439 75 S N 0.473 116.285 115.700 0.187 0.000 2.359 75 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 75 S C -0.218 174.549 174.600 0.279 0.000 1.038 75 S CA 2.028 60.358 58.200 0.216 0.000 1.051 75 S CB -1.102 62.160 63.200 0.102 0.000 0.944 75 S HN 0.347 nan 8.310 nan 0.000 0.433 76 P HA 0.007 nan 4.420 nan 0.000 0.218 76 P C 1.637 178.922 177.300 -0.025 0.000 1.149 76 P CA 1.638 64.773 63.100 0.058 0.000 0.817 76 P CB -0.755 30.915 31.700 -0.051 0.000 0.785 77 G N 0.425 109.231 108.800 0.009 0.000 2.448 77 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 77 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 77 G C 1.495 176.533 174.900 0.229 0.000 1.127 77 G CA 0.224 45.380 45.100 0.094 0.000 0.766 77 G HN 0.260 nan 8.290 nan 0.000 0.552 78 L N 0.353 121.712 121.223 0.227 0.000 2.653 78 L HA 0.281 4.621 4.340 -0.000 0.000 0.231 78 L C 1.987 178.809 176.870 -0.079 0.000 1.153 78 L CA 0.335 55.258 54.840 0.138 0.000 0.933 78 L CB 0.050 42.264 42.059 0.257 0.000 1.175 78 L HN 0.356 nan 8.230 nan 0.000 0.473 79 G N -0.284 108.534 108.800 0.030 0.000 2.205 79 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 79 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 79 G C 0.676 175.558 174.900 -0.031 0.000 0.980 79 G CA 0.495 45.545 45.100 -0.083 0.000 0.632 79 G HN 0.294 nan 8.290 nan 0.000 0.533 80 F N 1.474 121.475 119.950 0.085 0.000 2.095 80 F HA -0.004 4.523 4.527 -0.000 0.000 0.298 80 F C 2.520 178.418 175.800 0.163 0.000 1.104 80 F CA 2.082 60.165 58.000 0.138 0.000 1.232 80 F CB -0.444 38.618 39.000 0.105 0.000 0.987 80 F HN 0.193 nan 8.300 nan 0.000 0.475 81 D N -1.491 119.097 120.400 0.312 0.000 2.104 81 D HA -0.234 4.406 4.640 -0.000 0.000 0.194 81 D C 2.024 178.446 176.300 0.203 0.000 0.994 81 D CA 1.835 55.966 54.000 0.218 0.000 0.830 81 D CB -0.572 40.328 40.800 0.167 0.000 0.959 81 D HN 0.303 nan 8.370 nan 0.000 0.452 82 H N -0.984 118.153 119.070 0.112 0.000 2.389 82 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 82 H C 1.860 177.247 175.328 0.098 0.000 1.081 82 H CA 1.292 57.391 56.048 0.084 0.000 1.345 82 H CB -0.487 29.315 29.762 0.067 0.000 1.393 82 H HN 0.177 nan 8.280 nan 0.000 0.520 83 Y N 0.777 121.001 120.300 -0.126 0.000 2.165 83 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 83 Y C 2.133 177.965 175.900 -0.112 0.000 1.155 83 Y CA 1.775 59.769 58.100 -0.178 0.000 1.164 83 Y CB -0.548 37.839 38.460 -0.122 0.000 0.978 83 Y HN 0.265 nan 8.280 nan 0.000 0.513 84 L N -0.485 120.693 121.223 -0.075 0.000 2.141 84 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 84 L C 2.020 178.806 176.870 -0.140 0.000 1.094 84 L CA 1.327 56.084 54.840 -0.139 0.000 0.763 84 L CB -0.551 41.519 42.059 0.017 0.000 0.908 84 L HN 0.124 nan 8.230 nan 0.000 0.437 85 D N -0.059 120.282 120.400 -0.098 0.000 2.144 85 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 85 D C 2.358 178.567 176.300 -0.152 0.000 0.978 85 D CA 1.201 55.156 54.000 -0.075 0.000 0.833 85 D CB -0.041 40.761 40.800 0.003 0.000 0.961 85 D HN 0.284 nan 8.370 nan 0.000 0.470 86 M N 0.109 119.542 119.600 -0.280 0.000 2.117 86 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 86 M C 2.272 178.444 176.300 -0.214 0.000 1.065 86 M CA 1.371 56.516 55.300 -0.259 0.000 1.114 86 M CB -0.181 32.239 32.600 -0.301 0.000 1.361 86 M HN -0.088 nan 8.290 nan 0.000 0.408 87 R N -0.047 120.273 120.500 -0.300 0.000 2.081 87 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 87 R C 2.188 178.403 176.300 -0.141 0.000 1.131 87 R CA 1.458 57.408 56.100 -0.250 0.000 0.960 87 R CB -0.305 29.793 30.300 -0.337 0.000 0.856 87 R HN 0.405 nan 8.270 nan 0.000 0.436 88 M N 0.391 119.922 119.600 -0.116 0.000 2.159 88 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 88 M C 1.313 177.586 176.300 -0.045 0.000 1.063 88 M CA 1.398 56.660 55.300 -0.062 0.000 1.110 88 M CB -0.194 32.384 32.600 -0.036 0.000 1.374 88 M HN 0.063 nan 8.290 nan 0.000 0.411 89 D N 0.651 121.020 120.400 -0.051 0.000 2.097 89 D HA -0.093 4.547 4.640 -0.000 0.000 0.195 89 D C 2.012 178.292 176.300 -0.032 0.000 0.989 89 D CA 1.657 55.639 54.000 -0.030 0.000 0.827 89 D CB -0.263 40.521 40.800 -0.026 0.000 0.966 89 D HN 0.320 nan 8.370 nan 0.000 0.456 90 A N 1.014 123.804 122.820 -0.050 0.000 1.908 90 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 90 A C 2.127 179.691 177.584 -0.034 0.000 1.181 90 A CA 2.042 54.054 52.037 -0.042 0.000 0.627 90 A CB -0.640 18.325 19.000 -0.058 0.000 0.818 90 A HN 0.335 nan 8.150 nan 0.000 0.445 91 E N -0.413 119.763 120.200 -0.039 0.000 2.072 91 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 91 E C 1.303 177.892 176.600 -0.018 0.000 0.985 91 E CA 1.294 57.676 56.400 -0.029 0.000 0.801 91 E CB -0.166 29.515 29.700 -0.032 0.000 0.750 91 E HN 0.500 nan 8.360 nan 0.000 0.452 92 D N 0.416 120.807 120.400 -0.015 0.000 2.117 92 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 92 D C 1.838 178.136 176.300 -0.004 0.000 0.987 92 D CA 1.416 55.412 54.000 -0.005 0.000 0.829 92 D CB -0.368 40.433 40.800 0.001 0.000 0.961 92 D HN 0.331 nan 8.370 nan 0.000 0.460 93 A N 0.956 123.772 122.820 -0.007 0.000 1.908 93 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 93 A C 2.317 179.898 177.584 -0.006 0.000 1.181 93 A CA 2.310 54.344 52.037 -0.005 0.000 0.627 93 A CB -0.761 18.235 19.000 -0.007 0.000 0.818 93 A HN 0.240 nan 8.150 nan 0.000 0.445 94 A N -0.359 122.456 122.820 -0.009 0.000 1.902 94 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 94 A C 2.017 179.598 177.584 -0.006 0.000 1.181 94 A CA 1.471 53.503 52.037 -0.008 0.000 0.623 94 A CB -0.560 18.433 19.000 -0.011 0.000 0.818 94 A HN 0.475 nan 8.150 nan 0.000 0.443 95 L N -1.083 120.136 121.223 -0.006 0.000 2.610 95 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 95 L C 1.622 178.491 176.870 -0.001 0.000 1.149 95 L CA 0.522 55.360 54.840 -0.004 0.000 0.872 95 L CB -0.376 41.680 42.059 -0.004 0.000 0.992 95 L HN 0.624 nan 8.230 nan 0.000 0.447 96 G N 0.934 109.734 108.800 -0.001 0.000 2.147 96 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 96 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 96 G C 0.146 175.049 174.900 0.004 0.000 1.005 96 G CA -0.233 44.867 45.100 0.001 0.000 0.713 96 G HN 0.310 nan 8.290 nan 0.000 0.515 97 I N 0.656 121.229 120.570 0.005 0.000 2.325 97 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 97 I C 0.497 176.621 176.117 0.012 0.000 1.019 97 I CA -0.666 60.640 61.300 0.010 0.000 1.302 97 I CB 1.402 39.410 38.000 0.013 0.000 1.401 97 I HN 0.157 nan 8.210 nan 0.000 0.485 98 E N 7.028 127.236 120.200 0.013 0.000 2.044 98 E HA 0.104 4.454 4.350 -0.000 0.000 0.282 98 E C -0.584 176.026 176.600 0.017 0.000 1.031 98 E CA -0.299 56.108 56.400 0.012 0.000 0.824 98 E CB 0.250 29.954 29.700 0.007 0.000 1.076 98 E HN 0.333 nan 8.360 nan 0.000 0.395 99 N N 4.888 123.599 118.700 0.019 0.000 2.549 99 N HA 0.038 4.778 4.740 -0.000 0.000 0.267 99 N C 0.589 176.111 175.510 0.019 0.000 1.182 99 N CA 0.455 53.520 53.050 0.025 0.000 1.019 99 N CB 1.112 39.618 38.487 0.031 0.000 1.380 99 N HN 0.640 nan 8.380 nan 0.000 0.505 100 A N 2.450 125.277 122.820 0.011 0.000 1.870 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 100 A C 1.045 178.626 177.584 -0.006 0.000 1.224 100 A CA 1.457 53.488 52.037 -0.009 0.000 0.650 100 A CB -0.534 18.453 19.000 -0.022 0.000 0.836 100 A HN 0.460 nan 8.150 nan 0.000 0.454 101 T N 2.622 117.177 114.554 0.002 0.000 2.733 101 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 101 T C -2.550 172.182 174.700 0.052 0.000 0.956 101 T CA -1.011 61.098 62.100 0.014 0.000 0.987 101 T CB 1.322 70.179 68.868 -0.019 0.000 0.920 101 T HN 0.329 nan 8.240 nan 0.000 0.470 102 P HA 0.099 nan 4.420 nan 0.000 0.268 102 P C -0.101 177.251 177.300 0.087 0.000 1.205 102 P CA -0.461 62.682 63.100 0.072 0.000 0.771 102 P CB 0.849 32.592 31.700 0.071 0.000 0.858 103 R N 0.979 121.530 120.500 0.084 0.000 2.560 103 R HA 0.737 5.077 4.340 -0.000 0.000 0.270 103 R C 0.041 176.403 176.300 0.103 0.000 1.074 103 R CA -0.591 55.569 56.100 0.101 0.000 1.140 103 R CB 0.559 30.915 30.300 0.094 0.000 1.073 103 R HN 0.433 nan 8.270 nan 0.000 0.527 104 T N 0.360 114.984 114.554 0.116 0.000 2.731 104 T HA 0.359 4.709 4.350 -0.000 0.000 0.300 104 T C -0.605 174.175 174.700 0.135 0.000 1.283 104 T CA -0.982 61.187 62.100 0.114 0.000 1.005 104 T CB 0.782 69.686 68.868 0.060 0.000 1.420 104 T HN 0.668 nan 8.240 nan 0.000 0.503 105 I N 0.823 121.470 120.570 0.129 0.000 2.813 105 I HA 0.348 4.518 4.170 -0.000 0.000 0.287 105 I C 1.343 177.577 176.117 0.196 0.000 1.196 105 I CA -0.015 61.374 61.300 0.149 0.000 1.421 105 I CB 0.681 38.755 38.000 0.122 0.000 1.365 105 I HN 0.908 nan 8.210 nan 0.000 0.591 106 E N 4.535 124.867 120.200 0.221 0.000 2.112 106 E HA 0.183 4.533 4.350 -0.000 0.000 0.190 106 E C 0.967 177.713 176.600 0.243 0.000 0.979 106 E CA 0.769 57.328 56.400 0.266 0.000 0.814 106 E CB -0.021 29.839 29.700 0.266 0.000 0.762 106 E HN 1.125 nan 8.360 nan 0.000 0.460 107 G N 0.961 109.869 108.800 0.181 0.000 2.781 107 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.683 107 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.683 107 G C -2.169 172.756 174.900 0.042 0.000 1.390 107 G CA -0.167 45.010 45.100 0.130 0.000 0.850 107 G HN 0.210 nan 8.290 nan 0.000 0.557 108 P HA 0.239 nan 4.420 nan 0.000 0.266 108 P C 1.014 178.131 177.300 -0.306 0.000 1.381 108 P CA 0.176 63.211 63.100 -0.109 0.000 0.940 108 P CB 0.050 31.697 31.700 -0.088 0.000 1.435 109 L N -0.954 120.026 121.223 -0.404 0.000 2.872 109 L HA 0.291 4.631 4.340 -0.000 0.000 0.245 109 L C 0.602 177.198 176.870 -0.456 0.000 1.211 109 L CA -0.827 53.578 54.840 -0.726 0.000 1.013 109 L CB -0.453 40.934 42.059 -1.120 0.000 1.326 109 L HN -0.058 nan 8.230 nan 0.000 0.525 110 Y N 1.126 121.085 120.300 -0.568 0.000 2.336 110 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 110 Y C -0.306 175.315 175.900 -0.466 0.000 1.211 110 Y CA -0.237 57.263 58.100 -1.001 0.000 1.346 110 Y CB 0.922 38.804 38.460 -0.963 0.000 1.271 110 Y HN -0.220 nan 8.280 nan 0.000 0.538 111 V N 5.741 124.813 119.914 -1.404 0.000 2.623 111 V HA 0.661 4.781 4.120 -0.000 0.000 0.304 111 V C -0.352 175.122 176.094 -1.033 0.000 1.054 111 V CA -0.843 60.922 62.300 -0.892 0.000 0.882 111 V CB 1.182 32.602 31.823 -0.673 0.000 1.002 111 V HN 1.039 nan 8.190 nan 0.000 0.424 112 A N 2.916 125.417 122.820 -0.532 0.000 2.302 112 A HA 0.765 5.085 4.320 -0.000 0.000 0.285 112 A C 1.173 178.762 177.584 0.009 0.000 1.105 112 A CA 0.418 52.347 52.037 -0.178 0.000 0.816 112 A CB 0.673 19.714 19.000 0.067 0.000 1.067 112 A HN 2.253 nan 8.150 nan 0.000 0.489 113 G N -0.710 108.064 108.800 -0.044 0.000 2.148 113 G HA2 0.251 4.211 3.960 -0.000 0.000 0.203 113 G HA3 0.251 4.211 3.960 -0.000 0.000 0.203 113 G C 0.462 174.855 174.900 -0.845 0.000 0.993 113 G CA 0.170 45.148 45.100 -0.204 0.000 0.661 113 G HN 2.007 nan 8.290 nan 0.000 0.518 114 A N 0.363 122.788 122.820 -0.659 0.000 2.425 114 A HA 0.682 5.002 4.320 -0.000 0.000 0.242 114 A C -1.234 176.048 177.584 -0.503 0.000 1.077 114 A CA -0.531 51.022 52.037 -0.807 0.000 0.781 114 A CB -0.001 18.920 19.000 -0.132 0.000 1.020 114 A HN 0.194 nan 8.150 nan 0.000 0.494 115 P HA 0.163 nan 4.420 nan 0.000 0.267 115 P C -0.432 176.797 177.300 -0.118 0.000 1.200 115 P CA 0.196 63.166 63.100 -0.216 0.000 0.772 115 P CB 0.495 32.115 31.700 -0.134 0.000 0.855 116 E N 1.367 121.518 120.200 -0.081 0.000 2.238 116 E HA 0.585 4.935 4.350 -0.000 0.000 0.267 116 E C -1.158 175.432 176.600 -0.016 0.000 0.887 116 E CA -0.692 55.686 56.400 -0.036 0.000 0.769 116 E CB 1.177 30.859 29.700 -0.030 0.000 1.187 116 E HN 0.478 nan 8.360 nan 0.000 0.416 117 S N 1.374 117.076 115.700 0.004 0.000 2.671 117 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 117 S C -1.092 173.533 174.600 0.042 0.000 1.165 117 S CA -0.871 57.341 58.200 0.020 0.000 0.822 117 S CB 1.340 64.550 63.200 0.017 0.000 1.150 117 S HN 0.280 nan 8.310 nan 0.000 0.479 118 V N 1.687 121.635 119.914 0.057 0.000 2.435 118 V HA 0.679 4.799 4.120 -0.000 0.000 0.290 118 V C 1.610 177.766 176.094 0.103 0.000 1.030 118 V CA 0.470 62.812 62.300 0.071 0.000 0.881 118 V CB 0.153 32.010 31.823 0.056 0.000 0.983 118 V HN 1.757 nan 8.190 nan 0.000 0.445 119 G N 3.865 112.736 108.800 0.118 0.000 2.934 119 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.231 119 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.231 119 G C -0.027 175.006 174.900 0.221 0.000 1.235 119 G CA 1.454 46.644 45.100 0.151 0.000 0.812 119 G HN 1.065 nan 8.290 nan 0.000 0.521 120 Y N 1.079 121.419 120.300 0.068 0.000 2.576 120 Y HA 0.703 5.253 4.550 0.000 0.000 0.346 120 Y C -0.284 175.656 175.900 0.067 0.000 1.018 120 Y CA -0.106 58.035 58.100 0.068 0.000 1.050 120 Y CB 1.958 40.436 38.460 0.030 0.000 1.280 120 Y HN 1.259 nan 8.280 nan 0.000 0.474 121 A N 4.398 126.581 122.820 -1.062 0.000 2.582 121 A HA 0.590 4.910 4.320 -0.000 0.000 0.297 121 A C -1.928 175.157 177.584 -0.832 0.000 1.059 121 A CA -0.883 50.709 52.037 -0.743 0.000 0.705 121 A CB 1.371 20.218 19.000 -0.254 0.000 1.279 121 A HN 0.843 nan 8.150 nan 0.000 0.404 122 R N 2.620 122.847 120.500 -0.455 0.000 2.294 122 R HA 0.589 4.929 4.340 -0.000 0.000 0.319 122 R C 0.838 177.082 176.300 -0.093 0.000 0.984 122 R CA -0.445 55.535 56.100 -0.201 0.000 0.861 122 R CB 0.684 30.965 30.300 -0.031 0.000 1.104 122 R HN 0.872 nan 8.270 nan 0.000 0.451 123 M N 1.362 120.937 119.600 -0.041 0.000 2.414 123 M HA 0.194 4.674 4.480 -0.000 0.000 0.251 123 M C -0.301 176.003 176.300 0.008 0.000 1.116 123 M CA -0.173 55.122 55.300 -0.008 0.000 1.056 123 M CB 0.198 32.802 32.600 0.006 0.000 1.388 123 M HN 0.368 nan 8.290 nan 0.000 0.487 124 D N 1.233 121.647 120.400 0.023 0.000 2.326 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.251 124 D C -0.609 175.705 176.300 0.024 0.000 1.023 124 D CA -0.319 53.696 54.000 0.026 0.000 0.966 124 D CB 1.299 42.128 40.800 0.049 0.000 1.156 124 D HN 0.240 nan 8.370 nan 0.000 0.494 125 D N -1.270 119.143 120.400 0.021 0.000 2.440 125 D HA 0.155 4.795 4.640 -0.000 0.000 0.216 125 D C 1.448 177.761 176.300 0.022 0.000 1.150 125 D CA 0.165 54.178 54.000 0.020 0.000 0.832 125 D CB -0.065 40.743 40.800 0.014 0.000 0.992 125 D HN 0.782 nan 8.370 nan 0.000 0.502 126 G N 1.046 109.863 108.800 0.027 0.000 2.184 126 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.264 126 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.264 126 G C 1.203 176.119 174.900 0.026 0.000 0.975 126 G CA 0.928 46.045 45.100 0.029 0.000 0.642 126 G HN 0.681 nan 8.290 nan 0.000 0.536 127 S N -0.659 115.054 115.700 0.022 0.000 2.507 127 S HA 0.079 4.549 4.470 -0.000 0.000 0.235 127 S C 0.698 175.313 174.600 0.025 0.000 0.988 127 S CA 1.064 59.276 58.200 0.019 0.000 0.944 127 S CB 0.260 63.467 63.200 0.012 0.000 0.762 127 S HN 0.489 nan 8.310 nan 0.000 0.526 128 D N 2.524 122.941 120.400 0.029 0.000 2.313 128 D HA 0.341 4.981 4.640 -0.000 0.000 0.239 128 D C -1.706 174.615 176.300 0.034 0.000 1.142 128 D CA -2.146 51.873 54.000 0.032 0.000 0.847 128 D CB 1.779 42.600 40.800 0.035 0.000 1.082 128 D HN 0.022 nan 8.370 nan 0.000 0.480 129 P HA -0.057 nan 4.420 nan 0.000 0.213 129 P C 0.761 178.083 177.300 0.036 0.000 1.170 129 P CA 0.707 63.825 63.100 0.030 0.000 0.893 129 P CB 0.303 32.018 31.700 0.024 0.000 0.784 130 N N -0.139 118.579 118.700 0.030 0.000 2.609 130 N HA -0.024 4.716 4.740 -0.000 0.000 0.190 130 N C 1.053 176.598 175.510 0.058 0.000 1.157 130 N CA 0.631 53.701 53.050 0.033 0.000 0.918 130 N CB -0.683 37.812 38.487 0.013 0.000 0.978 130 N HN 0.139 nan 8.380 nan 0.000 0.448 131 G N 0.546 109.384 108.800 0.064 0.000 2.254 131 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.253 131 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.253 131 G C -0.618 174.363 174.900 0.135 0.000 1.246 131 G CA 0.195 45.346 45.100 0.085 0.000 0.946 131 G HN 0.330 nan 8.290 nan 0.000 0.474 132 H N 1.901 120.992 119.070 0.036 0.000 2.581 132 H HA 0.391 4.947 4.556 -0.000 0.000 0.308 132 H C 0.701 176.075 175.328 0.076 0.000 1.040 132 H CA -0.468 55.610 56.048 0.049 0.000 1.231 132 H CB 0.357 30.136 29.762 0.028 0.000 1.396 132 H HN 0.385 nan 8.280 nan 0.000 0.467 133 T N 6.406 120.837 114.554 -0.205 0.000 2.923 133 T HA 0.034 4.384 4.350 -0.000 0.000 0.304 133 T C -0.160 174.463 174.700 -0.130 0.000 1.044 133 T CA 0.244 62.275 62.100 -0.114 0.000 1.141 133 T CB 0.009 68.861 68.868 -0.026 0.000 1.023 133 T HN 0.427 nan 8.240 nan 0.000 0.533 134 L N 4.746 125.980 121.223 0.019 0.000 2.439 134 L HA 0.454 4.794 4.340 -0.000 0.000 0.270 134 L C -1.389 175.575 176.870 0.156 0.000 0.972 134 L CA -0.764 54.130 54.840 0.089 0.000 0.836 134 L CB 1.578 43.658 42.059 0.034 0.000 1.255 134 L HN 0.497 nan 8.230 nan 0.000 0.404 135 I N 6.365 127.092 120.570 0.261 0.000 2.306 135 I HA 0.317 4.487 4.170 -0.000 0.000 0.288 135 I C -0.074 176.229 176.117 0.311 0.000 1.036 135 I CA -0.325 61.137 61.300 0.271 0.000 1.221 135 I CB 1.504 39.674 38.000 0.283 0.000 1.385 135 I HN 0.502 nan 8.210 nan 0.000 0.472 136 L N 8.551 129.938 121.223 0.272 0.000 2.307 136 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 136 L C -0.845 176.224 176.870 0.331 0.000 1.023 136 L CA -0.314 54.685 54.840 0.266 0.000 0.810 136 L CB 1.138 43.355 42.059 0.263 0.000 1.231 136 L HN 0.780 nan 8.230 nan 0.000 0.423 137 H N 2.273 121.407 119.070 0.107 0.000 3.014 137 H HA 0.884 5.440 4.556 -0.000 0.000 0.337 137 H C -0.857 174.196 175.328 -0.457 0.000 1.320 137 H CA -0.245 55.630 56.048 -0.288 0.000 1.128 137 H CB 1.694 31.369 29.762 -0.145 0.000 1.862 137 H HN 0.724 nan 8.280 nan 0.000 0.536 138 G N -0.467 107.801 108.800 -0.887 0.000 2.428 138 G HA2 0.483 4.443 3.960 -0.000 0.000 0.304 138 G HA3 0.483 4.443 3.960 -0.000 0.000 0.304 138 G C -1.562 173.152 174.900 -0.311 0.000 1.303 138 G CA -0.476 44.367 45.100 -0.428 0.000 0.825 138 G HN 0.734 nan 8.290 nan 0.000 0.484 139 T N 0.684 115.191 114.554 -0.079 0.000 2.887 139 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 139 T C -0.582 173.994 174.700 -0.208 0.000 1.021 139 T CA -0.412 61.568 62.100 -0.199 0.000 1.000 139 T CB 1.452 70.075 68.868 -0.409 0.000 1.034 139 T HN 0.388 nan 8.240 nan 0.000 0.467 140 I N 3.045 123.452 120.570 -0.271 0.000 2.339 140 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 140 I C -0.781 175.093 176.117 -0.404 0.000 0.994 140 I CA -0.885 60.313 61.300 -0.170 0.000 1.191 140 I CB 0.629 38.618 38.000 -0.018 0.000 1.343 140 I HN 0.556 nan 8.210 nan 0.000 0.458 141 F N 4.103 124.025 119.950 -0.045 0.000 2.443 141 F HA 0.303 4.830 4.527 -0.000 0.000 0.335 141 F C 0.809 176.539 175.800 -0.115 0.000 1.104 141 F CA -0.918 57.047 58.000 -0.059 0.000 1.013 141 F CB 0.950 39.922 39.000 -0.048 0.000 1.136 141 F HN 0.491 nan 8.300 nan 0.000 0.470 142 D N 1.280 121.702 120.400 0.036 0.000 2.380 142 D HA 0.291 4.931 4.640 -0.000 0.000 0.254 142 D C 1.131 177.471 176.300 0.067 0.000 1.288 142 D CA -0.291 53.638 54.000 -0.118 0.000 1.008 142 D CB 0.314 41.120 40.800 0.009 0.000 1.099 142 D HN 0.528 nan 8.370 nan 0.000 0.537 143 A N -0.602 122.362 122.820 0.239 0.000 2.178 143 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 143 A C 1.185 178.846 177.584 0.128 0.000 1.157 143 A CA 1.228 53.391 52.037 0.210 0.000 0.689 143 A CB -0.509 18.648 19.000 0.263 0.000 0.787 143 A HN 0.541 nan 8.150 nan 0.000 0.465 144 D N -1.574 118.902 120.400 0.127 0.000 2.363 144 D HA 0.272 4.912 4.640 -0.000 0.000 0.214 144 D C 1.293 177.641 176.300 0.080 0.000 1.093 144 D CA 0.896 54.949 54.000 0.087 0.000 0.837 144 D CB 0.312 41.163 40.800 0.084 0.000 0.948 144 D HN 0.538 nan 8.370 nan 0.000 0.507 145 G N 1.613 110.477 108.800 0.107 0.000 2.159 145 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.256 145 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.256 145 G C 0.227 175.300 174.900 0.289 0.000 0.977 145 G CA -0.009 45.154 45.100 0.105 0.000 0.652 145 G HN 0.298 nan 8.290 nan 0.000 0.531 146 K N 0.926 121.473 120.400 0.245 0.000 2.156 146 K HA 0.492 4.812 4.320 -0.000 0.000 0.271 146 K C -2.574 174.115 176.600 0.148 0.000 0.995 146 K CA -2.162 54.249 56.287 0.207 0.000 0.890 146 K CB 1.387 33.955 32.500 0.113 0.000 1.073 146 K HN -0.036 nan 8.250 nan 0.000 0.454 147 P HA -0.098 nan 4.420 nan 0.000 0.264 147 P C -0.899 176.329 177.300 -0.120 0.000 1.183 147 P CA 0.294 63.259 63.100 -0.225 0.000 0.763 147 P CB 0.426 32.019 31.700 -0.178 0.000 0.807 148 L N 6.389 127.516 121.223 -0.159 0.000 2.301 148 L HA 0.392 4.732 4.340 -0.000 0.000 0.278 148 L C -2.419 174.421 176.870 -0.050 0.000 1.022 148 L CA -2.361 52.431 54.840 -0.079 0.000 0.854 148 L CB 1.756 43.754 42.059 -0.102 0.000 1.226 148 L HN 0.199 nan 8.230 nan 0.000 0.429 149 P HA 0.167 nan 4.420 nan 0.000 0.274 149 P C -0.380 176.929 177.300 0.016 0.000 1.237 149 P CA -0.031 63.069 63.100 -0.000 0.000 0.793 149 P CB 0.391 32.093 31.700 0.005 0.000 0.977 150 N N -2.019 116.697 118.700 0.027 0.000 2.741 150 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 150 N C -0.391 175.142 175.510 0.039 0.000 1.115 150 N CA -0.017 53.054 53.050 0.034 0.000 0.724 150 N CB -1.090 37.417 38.487 0.032 0.000 1.090 150 N HN 0.506 nan 8.380 nan 0.000 0.558 151 A N 1.031 123.874 122.820 0.038 0.000 2.316 151 A HA 0.413 4.733 4.320 -0.000 0.000 0.284 151 A C 0.394 178.012 177.584 0.057 0.000 1.115 151 A CA -0.213 51.848 52.037 0.040 0.000 0.812 151 A CB 0.817 19.830 19.000 0.021 0.000 1.064 151 A HN 0.258 nan 8.150 nan 0.000 0.489 152 K N 2.313 122.750 120.400 0.062 0.000 2.281 152 K HA 0.499 4.819 4.320 -0.000 0.000 0.272 152 K C -1.408 175.249 176.600 0.095 0.000 1.048 152 K CA -0.306 56.025 56.287 0.074 0.000 0.898 152 K CB 0.701 33.242 32.500 0.069 0.000 1.128 152 K HN 0.419 nan 8.250 nan 0.000 0.460 153 V N 4.814 124.775 119.914 0.079 0.000 2.370 153 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 153 V C -0.408 175.739 176.094 0.088 0.000 1.029 153 V CA -0.637 61.698 62.300 0.059 0.000 0.870 153 V CB 1.262 33.016 31.823 -0.115 0.000 0.984 153 V HN 0.788 nan 8.190 nan 0.000 0.451 154 E N 5.517 125.840 120.200 0.206 0.000 2.158 154 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 154 E C -1.146 175.606 176.600 0.253 0.000 0.911 154 E CA -0.513 56.070 56.400 0.306 0.000 0.767 154 E CB 2.565 32.593 29.700 0.547 0.000 1.120 154 E HN 0.544 nan 8.360 nan 0.000 0.405 155 I N 2.815 123.495 120.570 0.183 0.000 2.545 155 I HA 0.549 4.719 4.170 -0.000 0.000 0.292 155 I C -1.157 175.155 176.117 0.325 0.000 1.040 155 I CA -0.951 60.361 61.300 0.020 0.000 1.068 155 I CB 1.183 39.048 38.000 -0.225 0.000 1.251 155 I HN 0.599 nan 8.210 nan 0.000 0.424 156 W N 5.297 126.647 121.300 0.083 0.000 3.256 156 W HA 0.771 5.431 4.660 -0.000 0.000 0.324 156 W C -1.520 175.148 176.519 0.249 0.000 1.196 156 W CA -0.660 56.752 57.345 0.110 0.000 1.206 156 W CB 0.543 30.101 29.460 0.163 0.000 1.385 156 W HN 0.675 nan 8.180 nan 0.000 0.522 157 H N 0.703 119.870 119.070 0.161 0.000 2.967 157 H HA 0.810 5.366 4.556 -0.000 0.000 0.318 157 H C -1.266 173.709 175.328 -0.587 0.000 1.375 157 H CA -0.975 54.953 56.048 -0.199 0.000 1.132 157 H CB 0.579 30.216 29.762 -0.209 0.000 1.848 157 H HN 0.840 nan 8.280 nan 0.000 0.524 158 A N 1.038 123.435 122.820 -0.704 0.000 2.257 158 A HA 0.438 4.758 4.320 -0.000 0.000 0.289 158 A C 0.185 177.710 177.584 -0.099 0.000 1.095 158 A CA -0.179 51.487 52.037 -0.619 0.000 0.836 158 A CB -0.023 18.629 19.000 -0.580 0.000 1.111 158 A HN 0.952 nan 8.150 nan 0.000 0.497 159 N N -1.112 117.540 118.700 -0.081 0.000 2.495 159 N HA 0.160 4.900 4.740 -0.000 0.000 0.294 159 N C 0.894 176.380 175.510 -0.040 0.000 1.276 159 N CA 0.293 53.339 53.050 -0.007 0.000 0.973 159 N CB -0.839 37.651 38.487 0.006 0.000 1.143 159 N HN 0.591 nan 8.380 nan 0.000 0.589 160 T N -3.467 111.069 114.554 -0.029 0.000 3.025 160 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 160 T C 0.903 175.534 174.700 -0.115 0.000 1.126 160 T CA 1.017 63.088 62.100 -0.048 0.000 1.105 160 T CB -0.313 68.542 68.868 -0.021 0.000 0.884 160 T HN 0.535 nan 8.240 nan 0.000 0.522 161 K N 0.491 120.770 120.400 -0.203 0.000 2.374 161 K HA 0.366 4.686 4.320 -0.000 0.000 0.196 161 K C 1.395 177.615 176.600 -0.632 0.000 1.023 161 K CA 0.266 56.293 56.287 -0.434 0.000 1.103 161 K CB 0.266 32.432 32.500 -0.556 0.000 0.848 161 K HN 0.457 nan 8.250 nan 0.000 0.528 162 G N 1.671 110.283 108.800 -0.314 0.000 2.147 162 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 162 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 162 G C -0.362 174.488 174.900 -0.083 0.000 1.005 162 G CA -0.236 44.797 45.100 -0.112 0.000 0.713 162 G HN 0.121 nan 8.290 nan 0.000 0.515 163 F N -0.280 119.653 119.950 -0.029 0.000 2.469 163 F HA 0.732 5.259 4.527 0.000 0.000 0.332 163 F C 0.303 176.096 175.800 -0.012 0.000 1.103 163 F CA -2.282 55.724 58.000 0.010 0.000 0.979 163 F CB 1.050 40.067 39.000 0.028 0.000 1.137 163 F HN 0.038 nan 8.300 nan 0.000 0.463 164 Y N 0.186 120.597 120.300 0.185 0.000 2.352 164 Y HA 0.385 4.935 4.550 -0.000 0.000 0.326 164 Y C 0.703 176.695 175.900 0.154 0.000 1.166 164 Y CA -1.054 57.147 58.100 0.169 0.000 1.182 164 Y CB 1.239 39.831 38.460 0.221 0.000 1.216 164 Y HN 0.586 nan 8.280 nan 0.000 0.474 165 S N 2.220 118.048 115.700 0.214 0.000 2.568 165 S HA 0.064 4.534 4.470 -0.000 0.000 0.282 165 S C 0.111 174.678 174.600 -0.055 0.000 1.338 165 S CA 0.183 58.360 58.200 -0.039 0.000 1.045 165 S CB 0.153 63.256 63.200 -0.162 0.000 0.873 165 S HN 0.965 nan 8.310 nan 0.000 0.516 166 H N -0.049 118.848 119.070 -0.289 0.000 4.089 166 H HA -0.179 4.377 4.556 -0.000 0.000 0.142 166 H C -0.340 174.441 175.328 -0.912 0.000 0.778 166 H CA 1.994 57.663 56.048 -0.632 0.000 1.258 166 H CB -1.504 27.770 29.762 -0.813 0.000 0.810 166 H HN 0.764 nan 8.280 nan 0.000 0.487 167 F N 0.811 120.748 119.950 -0.021 0.000 2.815 167 F HA 0.233 4.760 4.527 -0.000 0.000 0.323 167 F C 0.587 176.312 175.800 -0.124 0.000 1.151 167 F CA -0.577 57.386 58.000 -0.061 0.000 1.191 167 F CB 0.963 39.935 39.000 -0.047 0.000 1.069 167 F HN -0.129 nan 8.300 nan 0.000 0.514 168 D N 3.655 124.013 120.400 -0.070 0.000 2.347 168 D HA 0.157 4.797 4.640 -0.000 0.000 0.235 168 D C -1.372 174.734 176.300 -0.323 0.000 1.149 168 D CA -1.938 51.926 54.000 -0.225 0.000 0.850 168 D CB 1.720 42.459 40.800 -0.102 0.000 1.061 168 D HN 0.041 nan 8.370 nan 0.000 0.487 169 P HA -0.146 nan 4.420 nan 0.000 0.221 169 P C 1.116 178.265 177.300 -0.251 0.000 1.145 169 P CA 0.999 63.890 63.100 -0.350 0.000 0.795 169 P CB 0.022 31.474 31.700 -0.412 0.000 0.775 170 T N -4.493 109.902 114.554 -0.265 0.000 3.118 170 T HA 0.185 4.535 4.350 -0.000 0.000 0.260 170 T C 1.552 176.199 174.700 -0.089 0.000 1.139 170 T CA 0.637 62.672 62.100 -0.109 0.000 1.085 170 T CB -1.404 67.460 68.868 -0.008 0.000 0.934 170 T HN 0.233 nan 8.240 nan 0.000 0.518 171 G N 1.552 110.278 108.800 -0.124 0.000 2.321 171 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 171 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 171 G C 0.466 175.316 174.900 -0.084 0.000 1.018 171 G CA 0.674 45.706 45.100 -0.112 0.000 0.855 171 G HN 0.650 nan 8.290 nan 0.000 0.507 172 E N -0.830 119.334 120.200 -0.061 0.000 2.250 172 E HA 0.027 4.377 4.350 -0.000 0.000 0.192 172 E C 1.286 177.859 176.600 -0.044 0.000 0.986 172 E CA 0.305 56.687 56.400 -0.030 0.000 0.849 172 E CB 0.152 29.861 29.700 0.016 0.000 0.797 172 E HN 0.747 nan 8.360 nan 0.000 0.482 173 Q N 1.884 121.642 119.800 -0.070 0.000 2.259 173 Q HA 0.121 4.461 4.340 -0.000 0.000 0.249 173 Q C -0.129 175.779 176.000 -0.153 0.000 0.914 173 Q CA -0.399 55.348 55.803 -0.093 0.000 0.904 173 Q CB 1.190 29.874 28.738 -0.091 0.000 1.213 173 Q HN 0.155 nan 8.270 nan 0.000 0.428 174 Q N 0.574 120.303 119.800 -0.119 0.000 2.382 174 Q HA 0.492 4.832 4.340 -0.000 0.000 0.229 174 Q C -0.574 175.296 176.000 -0.217 0.000 1.006 174 Q CA -0.606 55.120 55.803 -0.128 0.000 0.916 174 Q CB 0.603 29.309 28.738 -0.054 0.000 1.235 174 Q HN 0.618 nan 8.270 nan 0.000 0.512 175 A N 1.430 124.112 122.820 -0.231 0.000 2.565 175 A HA 0.185 4.505 4.320 -0.000 0.000 0.237 175 A C -0.286 177.262 177.584 -0.060 0.000 1.053 175 A CA -0.012 51.800 52.037 -0.374 0.000 0.755 175 A CB -0.865 18.060 19.000 -0.124 0.000 0.980 175 A HN 0.845 nan 8.150 nan 0.000 0.506 176 F N -0.820 119.178 119.950 0.080 0.000 3.006 176 F HA -0.229 4.298 4.527 0.000 0.000 0.289 176 F C 0.807 176.616 175.800 0.015 0.000 0.772 176 F CA 1.157 59.227 58.000 0.116 0.000 1.162 176 F CB -2.146 36.902 39.000 0.080 0.000 1.382 176 F HN 0.823 nan 8.300 nan 0.000 0.406 177 N N 0.841 119.571 118.700 0.051 0.000 2.458 177 N HA 0.241 4.981 4.740 -0.000 0.000 0.258 177 N C 0.942 176.451 175.510 -0.001 0.000 1.219 177 N CA 0.565 53.626 53.050 0.019 0.000 0.902 177 N CB 0.244 38.714 38.487 -0.030 0.000 1.076 177 N HN 0.389 nan 8.380 nan 0.000 0.455 178 M N 0.682 120.258 119.600 -0.041 0.000 2.653 178 M HA -0.266 4.214 4.480 -0.000 0.000 0.203 178 M C -0.910 175.325 176.300 -0.109 0.000 0.502 178 M CA 0.991 56.176 55.300 -0.192 0.000 0.601 178 M CB -1.169 31.170 32.600 -0.435 0.000 2.228 178 M HN 0.595 nan 8.290 nan 0.000 0.711 179 R N 0.312 120.852 120.500 0.067 0.000 2.515 179 R HA 0.687 5.027 4.340 -0.000 0.000 0.291 179 R C -0.521 175.864 176.300 0.140 0.000 1.046 179 R CA -0.952 55.257 56.100 0.182 0.000 0.914 179 R CB 1.888 32.357 30.300 0.282 0.000 1.191 179 R HN 0.090 nan 8.270 nan 0.000 0.435 180 R N 0.846 121.419 120.500 0.121 0.000 2.710 180 R HA 0.436 4.776 4.340 -0.000 0.000 0.270 180 R C -1.179 175.167 176.300 0.078 0.000 1.021 180 R CA -0.881 55.254 56.100 0.059 0.000 0.889 180 R CB 2.494 32.804 30.300 0.017 0.000 1.243 180 R HN 0.507 nan 8.270 nan 0.000 0.464 181 S N 1.504 117.230 115.700 0.044 0.000 2.449 181 S HA 0.629 5.099 4.470 -0.000 0.000 0.310 181 S C -0.443 174.181 174.600 0.040 0.000 1.096 181 S CA -0.592 57.647 58.200 0.064 0.000 1.095 181 S CB 0.949 64.184 63.200 0.057 0.000 1.007 181 S HN 0.294 nan 8.310 nan 0.000 0.474 182 I N 3.807 124.407 120.570 0.049 0.000 2.436 182 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 182 I C -0.544 175.620 176.117 0.079 0.000 1.010 182 I CA -0.448 60.890 61.300 0.063 0.000 1.098 182 I CB 1.290 39.348 38.000 0.096 0.000 1.266 182 I HN 0.436 nan 8.210 nan 0.000 0.434 183 I N 4.739 125.354 120.570 0.075 0.000 2.395 183 I HA 0.202 4.372 4.170 -0.000 0.000 0.289 183 I C 0.891 177.064 176.117 0.092 0.000 1.023 183 I CA -0.352 60.991 61.300 0.072 0.000 1.350 183 I CB 1.166 39.198 38.000 0.054 0.000 1.409 183 I HN 0.665 nan 8.210 nan 0.000 0.507 184 T N 2.394 117.004 114.554 0.093 0.000 2.930 184 T HA 0.166 4.516 4.350 -0.000 0.000 0.306 184 T C 0.180 174.918 174.700 0.064 0.000 1.045 184 T CA -0.883 61.277 62.100 0.099 0.000 1.134 184 T CB 0.631 69.546 68.868 0.078 0.000 0.961 184 T HN 0.588 nan 8.240 nan 0.000 0.545 185 D N 1.723 122.159 120.400 0.060 0.000 2.398 185 D HA 0.098 4.738 4.640 -0.000 0.000 0.264 185 D C 1.075 177.385 176.300 0.017 0.000 1.263 185 D CA -0.632 53.391 54.000 0.038 0.000 1.037 185 D CB 0.179 41.002 40.800 0.037 0.000 1.101 185 D HN 0.556 nan 8.370 nan 0.000 0.551 186 E N -1.013 119.194 120.200 0.011 0.000 2.273 186 E HA -0.141 4.209 4.350 -0.000 0.000 0.198 186 E C 0.579 177.174 176.600 -0.008 0.000 1.002 186 E CA 1.083 57.485 56.400 0.003 0.000 0.828 186 E CB -0.400 29.302 29.700 0.003 0.000 0.747 186 E HN 0.326 nan 8.360 nan 0.000 0.491 187 N N -0.108 118.583 118.700 -0.016 0.000 2.279 187 N HA 0.135 4.875 4.740 -0.000 0.000 0.226 187 N C 0.410 175.877 175.510 -0.072 0.000 1.126 187 N CA 0.677 53.706 53.050 -0.036 0.000 0.846 187 N CB 1.045 39.514 38.487 -0.030 0.000 1.050 187 N HN 0.246 nan 8.380 nan 0.000 0.502 188 G N 1.176 109.941 108.800 -0.058 0.000 2.283 188 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 188 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 188 G C -0.118 174.739 174.900 -0.071 0.000 1.029 188 G CA 0.337 45.386 45.100 -0.086 0.000 0.840 188 G HN 0.412 nan 8.290 nan 0.000 0.505 189 Q N -1.126 118.665 119.800 -0.015 0.000 2.301 189 Q HA 0.683 5.023 4.340 -0.000 0.000 0.267 189 Q C -0.352 175.720 176.000 0.120 0.000 1.035 189 Q CA -1.074 54.731 55.803 0.002 0.000 0.856 189 Q CB 1.742 30.459 28.738 -0.036 0.000 1.337 189 Q HN 0.684 nan 8.270 nan 0.000 0.450 190 Y N -1.400 118.959 120.300 0.099 0.000 2.512 190 Y HA 0.775 5.325 4.550 0.000 0.000 0.348 190 Y C -1.241 174.770 175.900 0.185 0.000 0.990 190 Y CA -1.233 56.944 58.100 0.128 0.000 1.033 190 Y CB 1.714 40.257 38.460 0.138 0.000 1.259 190 Y HN 0.595 nan 8.280 nan 0.000 0.461 191 R N 3.094 123.772 120.500 0.297 0.000 2.522 191 R HA 0.727 5.067 4.340 -0.000 0.000 0.283 191 R C -2.135 174.329 176.300 0.274 0.000 1.074 191 R CA -0.831 55.431 56.100 0.270 0.000 0.925 191 R CB 2.162 32.594 30.300 0.220 0.000 1.205 191 R HN 0.990 nan 8.270 nan 0.000 0.436 192 V N 0.665 120.725 119.914 0.244 0.000 2.962 192 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 192 V C -1.043 175.117 176.094 0.111 0.000 1.099 192 V CA -1.121 61.208 62.300 0.048 0.000 0.971 192 V CB 1.911 33.784 31.823 0.083 0.000 1.028 192 V HN 0.858 nan 8.190 nan 0.000 0.430 193 R N 1.803 122.313 120.500 0.018 0.000 2.387 193 R HA 0.780 5.120 4.340 -0.000 0.000 0.314 193 R C -0.437 175.902 176.300 0.066 0.000 0.958 193 R CA 0.331 56.489 56.100 0.096 0.000 0.846 193 R CB 1.811 32.200 30.300 0.148 0.000 1.147 193 R HN 1.166 nan 8.270 nan 0.000 0.447 194 T N 3.395 118.005 114.554 0.094 0.000 2.584 194 T HA 0.541 4.891 4.350 -0.000 0.000 0.273 194 T C -1.206 173.550 174.700 0.093 0.000 0.978 194 T CA -0.567 61.606 62.100 0.122 0.000 1.159 194 T CB 0.618 69.628 68.868 0.237 0.000 1.556 194 T HN 0.597 nan 8.240 nan 0.000 0.472 195 I N -0.197 120.438 120.570 0.109 0.000 2.934 195 I HA 0.608 4.778 4.170 -0.000 0.000 0.306 195 I C -0.940 175.170 176.117 -0.012 0.000 1.110 195 I CA -1.446 59.891 61.300 0.060 0.000 1.019 195 I CB 1.824 39.876 38.000 0.086 0.000 1.227 195 I HN 0.520 nan 8.210 nan 0.000 0.434 196 L N 5.242 126.468 121.223 0.005 0.000 2.534 196 L HA 0.243 4.583 4.340 -0.000 0.000 0.271 196 L C -1.865 174.958 176.870 -0.078 0.000 1.178 196 L CA -1.245 53.569 54.840 -0.044 0.000 0.907 196 L CB 0.207 42.298 42.059 0.054 0.000 1.164 196 L HN 0.461 nan 8.230 nan 0.000 0.482 197 P HA 0.190 nan 4.420 nan 0.000 0.274 197 P C -0.994 176.263 177.300 -0.073 0.000 1.237 197 P CA -0.496 62.529 63.100 -0.126 0.000 0.793 197 P CB 1.414 32.971 31.700 -0.238 0.000 0.977 198 A N 1.941 124.738 122.820 -0.038 0.000 2.294 198 A HA 0.684 5.004 4.320 -0.000 0.000 0.330 198 A C 0.685 178.292 177.584 0.038 0.000 1.133 198 A CA -0.343 51.684 52.037 -0.016 0.000 0.836 198 A CB 0.483 19.463 19.000 -0.033 0.000 1.190 198 A HN 0.600 nan 8.150 nan 0.000 0.492 199 G N -0.974 107.843 108.800 0.028 0.000 2.611 199 G HA2 0.525 4.484 3.960 -0.000 0.000 0.273 199 G HA3 0.525 4.484 3.960 -0.000 0.000 0.273 199 G C -0.518 174.440 174.900 0.098 0.000 1.305 199 G CA 0.423 45.528 45.100 0.008 0.000 1.010 199 G HN 1.590 nan 8.290 nan 0.000 0.509 200 Y N -3.976 116.352 120.300 0.046 0.000 2.702 200 Y HA 0.667 5.217 4.550 -0.000 0.000 0.336 200 Y C -0.068 175.839 175.900 0.012 0.000 1.203 200 Y CA -1.074 57.048 58.100 0.036 0.000 1.072 200 Y CB 0.669 39.206 38.460 0.128 0.000 1.327 200 Y HN 0.940 nan 8.280 nan 0.000 0.456 201 G N -0.348 108.566 108.800 0.191 0.000 2.816 201 G HA2 0.552 4.512 3.960 -0.000 0.000 0.288 201 G HA3 0.552 4.512 3.960 -0.000 0.000 0.288 201 G C -1.244 173.708 174.900 0.087 0.000 1.334 201 G CA -1.064 44.034 45.100 -0.003 0.000 0.978 201 G HN 0.971 nan 8.290 nan 0.000 0.493 202 C N 0.304 119.531 119.300 -0.121 0.000 2.656 202 C HA 0.340 4.800 4.460 -0.000 0.000 0.391 202 C C -1.863 173.133 174.990 0.010 0.000 1.300 202 C CA -0.566 58.416 59.018 -0.060 0.000 2.302 202 C CB 0.462 28.088 27.740 -0.191 0.000 2.655 202 C HN 0.429 nan 8.230 nan 0.000 0.656 203 P HA 0.063 nan 4.420 nan 0.000 0.262 203 P C -1.535 175.781 177.300 0.028 0.000 1.199 203 P CA -0.471 62.659 63.100 0.049 0.000 0.763 203 P CB 0.147 31.871 31.700 0.039 0.000 0.790 204 P HA -0.220 nan 4.420 nan 0.000 0.217 204 P C 0.723 178.037 177.300 0.025 0.000 1.148 204 P CA 1.685 64.798 63.100 0.022 0.000 0.828 204 P CB 0.267 31.985 31.700 0.030 0.000 0.783 205 E N -0.281 119.935 120.200 0.028 0.000 2.447 205 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 205 E C 1.456 178.075 176.600 0.030 0.000 1.028 205 E CA 0.107 56.524 56.400 0.028 0.000 0.876 205 E CB -0.397 29.317 29.700 0.023 0.000 0.885 205 E HN 0.222 nan 8.360 nan 0.000 0.500 206 G N 2.954 111.771 108.800 0.029 0.000 2.594 206 G HA2 0.084 4.044 3.960 -0.000 0.000 0.243 206 G HA3 0.084 4.044 3.960 -0.000 0.000 0.243 206 G C -1.371 173.561 174.900 0.054 0.000 1.229 206 G CA -0.837 44.280 45.100 0.029 0.000 0.843 206 G HN -0.079 nan 8.290 nan 0.000 0.578 207 P HA -0.130 nan 4.420 nan 0.000 0.216 207 P C 1.735 179.185 177.300 0.250 0.000 1.150 207 P CA 1.527 64.696 63.100 0.115 0.000 0.837 207 P CB 0.069 31.677 31.700 -0.154 0.000 0.786 208 T N 0.339 114.988 114.554 0.158 0.000 2.622 208 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 208 T C 2.049 176.820 174.700 0.118 0.000 1.047 208 T CA 1.982 64.189 62.100 0.179 0.000 1.159 208 T CB -0.850 68.097 68.868 0.132 0.000 0.863 208 T HN 0.137 nan 8.240 nan 0.000 0.422 209 Q N 1.453 121.282 119.800 0.050 0.000 2.096 209 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 209 Q C 2.319 178.340 176.000 0.034 0.000 0.982 209 Q CA 1.839 57.643 55.803 0.001 0.000 0.850 209 Q CB -0.420 28.308 28.738 -0.018 0.000 0.901 209 Q HN 0.788 nan 8.270 nan 0.000 0.422 210 Q N -0.708 119.137 119.800 0.076 0.000 2.230 210 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 210 Q C 2.083 178.111 176.000 0.046 0.000 0.963 210 Q CA 1.210 57.056 55.803 0.071 0.000 0.866 210 Q CB -0.444 28.353 28.738 0.098 0.000 0.931 210 Q HN 0.500 nan 8.270 nan 0.000 0.452 211 L N 0.630 121.888 121.223 0.058 0.000 2.044 211 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 211 L C 2.341 179.201 176.870 -0.015 0.000 1.075 211 L CA 0.815 55.618 54.840 -0.061 0.000 0.747 211 L CB -0.150 41.841 42.059 -0.114 0.000 0.903 211 L HN 0.267 nan 8.230 nan 0.000 0.435 212 L N 0.239 121.478 121.223 0.026 0.000 2.043 212 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 212 L C 2.378 179.254 176.870 0.010 0.000 1.075 212 L CA 1.385 56.238 54.840 0.021 0.000 0.752 212 L CB -0.917 41.143 42.059 0.002 0.000 0.891 212 L HN 0.428 nan 8.230 nan 0.000 0.432 213 N N -0.367 118.339 118.700 0.010 0.000 2.149 213 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 213 N C 1.830 177.344 175.510 0.008 0.000 1.019 213 N CA 1.063 54.121 53.050 0.014 0.000 0.857 213 N CB -0.269 38.228 38.487 0.017 0.000 0.997 213 N HN 0.390 nan 8.380 nan 0.000 0.426 214 Q N 0.367 120.163 119.800 -0.007 0.000 2.364 214 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 214 Q C 1.712 177.705 176.000 -0.012 0.000 0.970 214 Q CA 0.541 56.333 55.803 -0.018 0.000 0.888 214 Q CB -0.025 28.684 28.738 -0.048 0.000 0.951 214 Q HN 0.478 nan 8.270 nan 0.000 0.469 215 L N -1.139 120.082 121.223 -0.003 0.000 2.640 215 L HA 0.225 4.565 4.340 -0.000 0.000 0.230 215 L C 0.931 177.814 176.870 0.020 0.000 1.123 215 L CA 0.280 55.124 54.840 0.007 0.000 0.900 215 L CB 0.041 42.108 42.059 0.014 0.000 1.146 215 L HN 0.234 nan 8.230 nan 0.000 0.484 216 G N 1.393 110.207 108.800 0.023 0.000 2.176 216 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 216 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 216 G C 0.191 175.123 174.900 0.054 0.000 1.024 216 G CA 0.105 45.227 45.100 0.036 0.000 0.755 216 G HN 0.399 nan 8.290 nan 0.000 0.507 217 R N -0.113 120.413 120.500 0.043 0.000 2.832 217 R HA 0.619 4.959 4.340 -0.000 0.000 0.271 217 R C 0.641 176.949 176.300 0.014 0.000 0.996 217 R CA -0.787 55.332 56.100 0.031 0.000 0.977 217 R CB 1.119 31.417 30.300 -0.002 0.000 1.168 217 R HN 0.584 nan 8.270 nan 0.000 0.482 218 H N -1.252 117.835 119.070 0.028 0.000 2.523 218 H HA 0.415 4.971 4.556 -0.000 0.000 0.345 218 H C -0.092 175.163 175.328 -0.121 0.000 1.261 218 H CA -0.855 55.173 56.048 -0.033 0.000 1.343 218 H CB 1.462 31.221 29.762 -0.005 0.000 1.650 218 H HN 0.770 nan 8.280 nan 0.000 0.591 219 G N 1.355 110.002 108.800 -0.255 0.000 4.828 219 G HA2 0.098 4.058 3.960 -0.000 0.000 0.294 219 G HA3 0.098 4.058 3.960 -0.000 0.000 0.294 219 G C -0.572 173.918 174.900 -0.684 0.000 1.288 219 G CA -0.542 44.117 45.100 -0.735 0.000 0.987 219 G HN 0.537 nan 8.290 nan 0.000 0.587 220 N N 0.809 119.403 118.700 -0.176 0.000 2.430 220 N HA 0.548 5.288 4.740 -0.000 0.000 0.298 220 N C -0.351 175.071 175.510 -0.146 0.000 1.130 220 N CA -0.352 52.516 53.050 -0.302 0.000 0.894 220 N CB 1.895 39.887 38.487 -0.824 0.000 1.209 220 N HN 0.181 nan 8.380 nan 0.000 0.503 221 R N 0.884 121.217 120.500 -0.279 0.000 2.686 221 R HA 0.480 4.820 4.340 -0.000 0.000 0.286 221 R C -2.426 173.751 176.300 -0.204 0.000 0.969 221 R CA -1.523 54.447 56.100 -0.217 0.000 0.898 221 R CB 2.449 32.532 30.300 -0.361 0.000 1.183 221 R HN 0.406 nan 8.270 nan 0.000 0.456 222 P HA 0.063 nan 4.420 nan 0.000 0.274 222 P C -0.617 176.727 177.300 0.074 0.000 1.256 222 P CA -0.314 62.800 63.100 0.024 0.000 0.795 222 P CB 0.633 32.341 31.700 0.013 0.000 1.038 223 A N 2.124 124.971 122.820 0.045 0.000 2.511 223 A HA 0.334 4.654 4.320 -0.000 0.000 0.242 223 A C 0.609 178.217 177.584 0.041 0.000 1.069 223 A CA 0.399 52.446 52.037 0.016 0.000 0.763 223 A CB -0.674 18.307 19.000 -0.032 0.000 1.001 223 A HN 0.875 nan 8.150 nan 0.000 0.498 224 H N -0.615 118.393 119.070 -0.103 0.000 2.948 224 H HA 0.666 5.222 4.556 -0.000 0.000 0.315 224 H C -1.888 173.330 175.328 -0.183 0.000 1.360 224 H CA -1.244 54.698 56.048 -0.177 0.000 1.125 224 H CB 1.001 30.616 29.762 -0.245 0.000 1.844 224 H HN 0.461 nan 8.280 nan 0.000 0.529 225 I N 2.224 122.680 120.570 -0.190 0.000 2.478 225 I HA 0.180 4.350 4.170 -0.000 0.000 0.287 225 I C -0.328 175.669 176.117 -0.200 0.000 1.042 225 I CA -0.603 60.584 61.300 -0.187 0.000 1.067 225 I CB 1.789 39.728 38.000 -0.100 0.000 1.233 225 I HN 0.415 nan 8.210 nan 0.000 0.431 226 H N 5.614 124.451 119.070 -0.389 0.000 2.582 226 H HA 0.348 4.904 4.556 -0.000 0.000 0.345 226 H C -1.316 173.587 175.328 -0.709 0.000 1.104 226 H CA 0.280 55.864 56.048 -0.772 0.000 1.390 226 H CB 1.292 29.832 29.762 -2.036 0.000 1.461 226 H HN 0.372 nan 8.280 nan 0.000 0.551 227 Y N 1.421 121.498 120.300 -0.371 0.000 2.477 227 Y HA 0.286 4.836 4.550 -0.000 0.000 0.347 227 Y C -0.662 175.344 175.900 0.176 0.000 0.981 227 Y CA -0.774 57.294 58.100 -0.054 0.000 1.033 227 Y CB 1.486 39.990 38.460 0.073 0.000 1.245 227 Y HN 0.411 nan 8.280 nan 0.000 0.455 228 F N 2.073 122.266 119.950 0.406 0.000 2.539 228 F HA 0.697 5.224 4.527 -0.000 0.000 0.318 228 F C -0.985 174.951 175.800 0.227 0.000 1.135 228 F CA -1.716 56.470 58.000 0.310 0.000 0.915 228 F CB 1.853 41.028 39.000 0.291 0.000 1.176 228 F HN 0.086 nan 8.300 nan 0.000 0.440 229 V N 3.105 123.225 119.914 0.343 0.000 2.569 229 V HA 0.623 4.743 4.120 -0.000 0.000 0.301 229 V C -0.770 175.393 176.094 0.114 0.000 1.044 229 V CA -0.778 61.645 62.300 0.204 0.000 0.874 229 V CB 1.873 33.800 31.823 0.173 0.000 1.002 229 V HN 0.756 nan 8.190 nan 0.000 0.424 230 S N 2.967 118.715 115.700 0.080 0.000 2.570 230 S HA 1.012 5.482 4.470 -0.000 0.000 0.286 230 S C -0.569 174.067 174.600 0.059 0.000 1.099 230 S CA -0.353 57.876 58.200 0.049 0.000 0.913 230 S CB 2.565 65.766 63.200 0.001 0.000 1.085 230 S HN 1.716 nan 8.310 nan 0.000 0.480 231 A N 1.104 123.976 122.820 0.086 0.000 2.605 231 A HA 0.632 4.952 4.320 -0.000 0.000 0.294 231 A C -1.435 176.248 177.584 0.164 0.000 1.062 231 A CA -0.904 51.201 52.037 0.112 0.000 0.682 231 A CB 0.748 19.801 19.000 0.088 0.000 1.278 231 A HN 0.794 nan 8.150 nan 0.000 0.410 232 D N 0.700 121.178 120.400 0.130 0.000 2.525 232 D HA 0.348 4.988 4.640 -0.000 0.000 0.235 232 D C 1.415 177.762 176.300 0.078 0.000 1.137 232 D CA 2.287 56.339 54.000 0.086 0.000 0.868 232 D CB 0.701 41.536 40.800 0.059 0.000 1.180 232 D HN 1.613 nan 8.370 nan 0.000 0.465 233 G N 1.887 110.660 108.800 -0.044 0.000 2.189 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.267 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.267 233 G C 0.235 174.843 174.900 -0.488 0.000 0.975 233 G CA 0.344 45.307 45.100 -0.227 0.000 0.644 233 G HN 0.711 nan 8.290 nan 0.000 0.537 234 H N -0.449 118.628 119.070 0.012 0.000 2.747 234 H HA 0.465 5.021 4.556 -0.000 0.000 0.371 234 H C 0.459 175.791 175.328 0.007 0.000 1.161 234 H CA -0.855 55.202 56.048 0.015 0.000 1.167 234 H CB 1.173 30.951 29.762 0.026 0.000 1.732 234 H HN 0.231 nan 8.280 nan 0.000 0.544 235 R N 1.063 121.639 120.500 0.127 0.000 2.539 235 R HA 0.141 4.481 4.340 -0.000 0.000 0.275 235 R C 0.294 176.635 176.300 0.068 0.000 1.077 235 R CA -0.466 55.674 56.100 0.066 0.000 1.097 235 R CB 1.327 31.658 30.300 0.051 0.000 1.018 235 R HN 0.391 nan 8.270 nan 0.000 0.483 236 K N 3.034 123.445 120.400 0.019 0.000 2.383 236 K HA 0.092 4.412 4.320 -0.000 0.000 0.286 236 K C -0.429 176.194 176.600 0.039 0.000 1.051 236 K CA -0.116 56.167 56.287 -0.007 0.000 0.974 236 K CB 0.460 32.890 32.500 -0.117 0.000 0.968 236 K HN 0.436 nan 8.250 nan 0.000 0.475 237 L N 4.418 125.698 121.223 0.094 0.000 2.276 237 L HA 0.248 4.588 4.340 -0.000 0.000 0.286 237 L C -0.747 176.285 176.870 0.270 0.000 1.061 237 L CA -0.123 54.807 54.840 0.150 0.000 0.807 237 L CB 1.435 43.577 42.059 0.139 0.000 1.177 237 L HN 0.706 nan 8.230 nan 0.000 0.429 238 T N 3.230 117.952 114.554 0.281 0.000 2.786 238 T HA 0.516 4.866 4.350 -0.000 0.000 0.283 238 T C -0.290 174.571 174.700 0.269 0.000 0.992 238 T CA -0.234 62.114 62.100 0.413 0.000 0.954 238 T CB 1.612 70.742 68.868 0.437 0.000 0.934 238 T HN 0.749 nan 8.240 nan 0.000 0.440 239 T N 2.103 116.807 114.554 0.250 0.000 2.653 239 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 239 T C -2.139 172.623 174.700 0.105 0.000 1.426 239 T CA -0.618 61.574 62.100 0.153 0.000 1.008 239 T CB 1.651 70.601 68.868 0.138 0.000 1.692 239 T HN 0.808 nan 8.240 nan 0.000 0.483 240 Q N 0.549 120.353 119.800 0.007 0.000 2.687 240 Q HA 0.681 5.021 4.340 -0.000 0.000 0.295 240 Q C -1.686 174.187 176.000 -0.212 0.000 0.920 240 Q CA -1.081 54.682 55.803 -0.067 0.000 0.766 240 Q CB 1.326 29.951 28.738 -0.189 0.000 1.467 240 Q HN 0.850 nan 8.270 nan 0.000 0.415 241 I N -0.837 119.579 120.570 -0.257 0.000 2.569 241 I HA 0.600 4.770 4.170 -0.000 0.000 0.296 241 I C -1.048 174.932 176.117 -0.229 0.000 1.028 241 I CA -1.072 59.982 61.300 -0.410 0.000 1.082 241 I CB 2.165 39.731 38.000 -0.723 0.000 1.264 241 I HN 0.504 nan 8.210 nan 0.000 0.429 242 N N 3.798 122.365 118.700 -0.221 0.000 2.438 242 N HA 0.332 5.072 4.740 -0.000 0.000 0.282 242 N C -0.695 174.734 175.510 -0.134 0.000 1.037 242 N CA -0.468 52.489 53.050 -0.154 0.000 0.942 242 N CB 2.786 41.156 38.487 -0.196 0.000 1.136 242 N HN 0.419 nan 8.380 nan 0.000 0.481 243 V N 2.189 122.046 119.914 -0.095 0.000 2.439 243 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 243 V C 0.937 176.994 176.094 -0.061 0.000 1.040 243 V CA -0.721 61.533 62.300 -0.077 0.000 1.002 243 V CB 0.233 32.018 31.823 -0.064 0.000 1.000 243 V HN 0.702 nan 8.190 nan 0.000 0.477 244 A N 4.469 127.258 122.820 -0.051 0.000 2.531 244 A HA 0.505 4.825 4.320 -0.000 0.000 0.236 244 A C 1.563 179.136 177.584 -0.018 0.000 1.062 244 A CA 0.661 52.682 52.037 -0.026 0.000 0.760 244 A CB -0.216 18.777 19.000 -0.011 0.000 0.995 244 A HN 2.065 nan 8.150 nan 0.000 0.501 245 G N 0.836 109.635 108.800 -0.001 0.000 2.213 245 G HA2 -0.210 3.751 3.960 -0.000 0.000 0.236 245 G HA3 -0.210 3.751 3.960 -0.000 0.000 0.236 245 G C 0.188 175.080 174.900 -0.014 0.000 0.991 245 G CA 0.351 45.446 45.100 -0.008 0.000 0.629 245 G HN 1.058 nan 8.290 nan 0.000 0.517 246 D N 1.422 121.815 120.400 -0.013 0.000 2.424 246 D HA 0.266 4.906 4.640 -0.000 0.000 0.244 246 D C -0.412 175.878 176.300 -0.016 0.000 1.134 246 D CA -0.960 53.038 54.000 -0.003 0.000 0.881 246 D CB 1.292 42.098 40.800 0.010 0.000 1.191 246 D HN 0.112 nan 8.370 nan 0.000 0.445 247 P HA -0.128 nan 4.420 nan 0.000 0.218 247 P C 0.172 177.278 177.300 -0.322 0.000 1.148 247 P CA 1.241 64.213 63.100 -0.214 0.000 0.822 247 P CB 0.021 31.537 31.700 -0.307 0.000 0.784 248 Y N -2.217 118.048 120.300 -0.057 0.000 2.571 248 Y HA 0.134 4.684 4.550 -0.000 0.000 0.275 248 Y C 1.999 177.854 175.900 -0.075 0.000 1.179 248 Y CA 0.202 58.267 58.100 -0.058 0.000 1.242 248 Y CB -0.968 37.453 38.460 -0.065 0.000 1.126 248 Y HN -0.144 nan 8.280 nan 0.000 0.524 249 T N -0.707 113.850 114.554 0.005 0.000 2.653 249 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 249 T C 0.665 175.154 174.700 -0.352 0.000 1.035 249 T CA 1.907 63.901 62.100 -0.176 0.000 1.154 249 T CB -0.385 68.370 68.868 -0.189 0.000 0.862 249 T HN 0.388 nan 8.240 nan 0.000 0.441 250 Y N 0.367 120.660 120.300 -0.010 0.000 2.708 250 Y HA 0.382 4.932 4.550 -0.000 0.000 0.287 250 Y C 0.506 176.416 175.900 0.017 0.000 1.145 250 Y CA -0.674 57.422 58.100 -0.007 0.000 1.249 250 Y CB 0.461 38.912 38.460 -0.014 0.000 1.152 250 Y HN 0.086 nan 8.280 nan 0.000 0.532 251 D N -0.062 120.411 120.400 0.123 0.000 3.007 251 D HA 0.027 4.667 4.640 -0.000 0.000 0.363 251 D C -1.193 175.263 176.300 0.259 0.000 1.474 251 D CA -0.203 53.910 54.000 0.188 0.000 0.767 251 D CB -0.011 40.902 40.800 0.188 0.000 1.227 251 D HN 0.097 nan 8.370 nan 0.000 0.471 252 D N -0.192 120.223 120.400 0.026 0.000 2.308 252 D HA 0.026 4.666 4.640 -0.000 0.000 0.251 252 D C 1.246 177.350 176.300 -0.327 0.000 1.127 252 D CA -0.540 53.419 54.000 -0.067 0.000 0.876 252 D CB 0.410 41.093 40.800 -0.194 0.000 1.176 252 D HN 0.188 nan 8.370 nan 0.000 0.446 253 F N 2.996 122.700 119.950 -0.409 0.000 2.546 253 F HA 0.151 4.678 4.527 0.000 0.000 0.298 253 F C 1.274 176.723 175.800 -0.584 0.000 1.120 253 F CA 0.623 58.255 58.000 -0.613 0.000 1.456 253 F CB -0.345 38.373 39.000 -0.470 0.000 1.088 253 F HN 0.293 nan 8.300 nan 0.000 0.572 254 A N -1.219 120.901 122.820 -1.167 0.000 2.348 254 A HA 0.220 4.540 4.320 -0.000 0.000 0.224 254 A C 0.270 177.650 177.584 -0.341 0.000 1.227 254 A CA -0.193 51.317 52.037 -0.878 0.000 0.885 254 A CB -1.170 17.377 19.000 -0.755 0.000 0.933 254 A HN 0.485 nan 8.150 nan 0.000 0.506 255 Y N -2.490 117.627 120.300 -0.305 0.000 3.396 255 Y HA -0.354 4.196 4.550 -0.000 0.000 0.214 255 Y C 1.567 177.238 175.900 -0.382 0.000 1.203 255 Y CA 0.327 58.241 58.100 -0.310 0.000 1.401 255 Y CB -2.183 36.086 38.460 -0.319 0.000 1.409 255 Y HN 0.399 nan 8.280 nan 0.000 0.594 256 A N -1.608 121.089 122.820 -0.205 0.000 2.195 256 A HA 0.123 4.443 4.320 -0.000 0.000 0.210 256 A C 1.238 178.722 177.584 -0.167 0.000 1.165 256 A CA 0.650 52.592 52.037 -0.160 0.000 0.806 256 A CB -0.015 18.883 19.000 -0.169 0.000 0.847 256 A HN 0.340 nan 8.150 nan 0.000 0.482 257 T N 1.484 115.911 114.554 -0.211 0.000 2.930 257 T HA 0.404 4.754 4.350 -0.000 0.000 0.306 257 T C 0.137 174.756 174.700 -0.135 0.000 1.045 257 T CA 0.366 62.330 62.100 -0.226 0.000 1.134 257 T CB 0.419 69.067 68.868 -0.366 0.000 0.961 257 T HN 0.434 nan 8.240 nan 0.000 0.545 258 R N 1.207 121.649 120.500 -0.097 0.000 2.739 258 R HA 0.253 4.593 4.340 -0.000 0.000 0.271 258 R C -0.833 175.484 176.300 0.027 0.000 1.010 258 R CA -0.957 55.143 56.100 0.001 0.000 0.897 258 R CB 1.982 32.302 30.300 0.033 0.000 1.236 258 R HN 0.649 nan 8.270 nan 0.000 0.466 259 E N 0.226 120.474 120.200 0.080 0.000 2.417 259 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 259 E C 0.719 177.362 176.600 0.073 0.000 1.000 259 E CA 1.022 57.478 56.400 0.093 0.000 0.919 259 E CB 0.508 30.260 29.700 0.087 0.000 0.955 259 E HN 0.872 nan 8.360 nan 0.000 0.455 260 G N 2.713 111.559 108.800 0.075 0.000 2.194 260 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.236 260 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.236 260 G C 0.648 175.626 174.900 0.129 0.000 0.987 260 G CA 0.000 45.160 45.100 0.099 0.000 0.635 260 G HN 0.501 nan 8.290 nan 0.000 0.520 261 L N 0.619 121.863 121.223 0.036 0.000 2.664 261 L HA 0.319 4.659 4.340 -0.000 0.000 0.233 261 L C 0.880 177.640 176.870 -0.183 0.000 1.113 261 L CA -0.015 54.778 54.840 -0.079 0.000 0.896 261 L CB 0.741 42.745 42.059 -0.092 0.000 1.163 261 L HN 0.093 nan 8.230 nan 0.000 0.497 262 V N 1.638 121.494 119.914 -0.098 0.000 2.455 262 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 262 V C 0.107 176.158 176.094 -0.072 0.000 1.045 262 V CA -0.147 62.092 62.300 -0.103 0.000 0.976 262 V CB 1.640 33.435 31.823 -0.047 0.000 0.993 262 V HN -0.125 nan 8.190 nan 0.000 0.475 263 V N 4.274 124.125 119.914 -0.105 0.000 2.656 263 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 263 V C -0.312 175.758 176.094 -0.041 0.000 1.051 263 V CA -0.929 61.333 62.300 -0.063 0.000 0.893 263 V CB 2.156 33.912 31.823 -0.111 0.000 0.999 263 V HN 0.783 nan 8.190 nan 0.000 0.426 264 D N 3.183 123.574 120.400 -0.014 0.000 2.304 264 D HA 0.440 5.080 4.640 -0.000 0.000 0.250 264 D C 0.085 176.373 176.300 -0.020 0.000 1.107 264 D CA 0.111 54.100 54.000 -0.017 0.000 0.885 264 D CB 2.104 42.898 40.800 -0.011 0.000 1.192 264 D HN 0.710 nan 8.370 nan 0.000 0.436 265 A N 2.971 125.773 122.820 -0.029 0.000 2.316 265 A HA 0.342 4.662 4.320 -0.000 0.000 0.311 265 A C 0.064 177.606 177.584 -0.069 0.000 1.339 265 A CA -0.640 51.380 52.037 -0.028 0.000 0.960 265 A CB 0.340 19.333 19.000 -0.012 0.000 1.152 265 A HN 0.367 nan 8.150 nan 0.000 0.547 266 V N 4.256 124.107 119.914 -0.104 0.000 2.455 266 V HA 0.121 4.241 4.120 -0.000 0.000 0.273 266 V C 0.215 176.038 176.094 -0.451 0.000 1.045 266 V CA -0.283 61.869 62.300 -0.246 0.000 0.976 266 V CB 0.782 32.460 31.823 -0.241 0.000 0.993 266 V HN 0.824 nan 8.190 nan 0.000 0.475 267 E N 4.233 124.181 120.200 -0.419 0.000 2.283 267 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 267 E C -0.611 175.608 176.600 -0.635 0.000 1.027 267 E CA -0.345 55.815 56.400 -0.401 0.000 0.843 267 E CB 0.950 30.542 29.700 -0.180 0.000 1.062 267 E HN 0.565 nan 8.360 nan 0.000 0.401 268 H N 1.472 120.299 119.070 -0.406 0.000 2.800 268 H HA 0.184 4.740 4.556 -0.000 0.000 0.322 268 H C 0.663 175.867 175.328 -0.207 0.000 0.979 268 H CA -0.211 55.594 56.048 -0.404 0.000 1.277 268 H CB 1.253 30.522 29.762 -0.821 0.000 1.484 268 H HN 0.480 nan 8.280 nan 0.000 0.512 269 T N -1.433 113.143 114.554 0.036 0.000 2.985 269 T HA -0.036 4.314 4.350 -0.000 0.000 0.254 269 T C 0.582 175.332 174.700 0.085 0.000 1.021 269 T CA -0.384 61.753 62.100 0.063 0.000 0.957 269 T CB 0.205 69.094 68.868 0.035 0.000 1.047 269 T HN 0.382 nan 8.240 nan 0.000 0.511 270 D N 3.289 123.744 120.400 0.092 0.000 2.412 270 D HA 0.156 4.796 4.640 -0.000 0.000 0.257 270 D C -1.644 174.714 176.300 0.097 0.000 1.217 270 D CA -1.929 52.120 54.000 0.083 0.000 0.897 270 D CB 1.288 42.134 40.800 0.078 0.000 1.132 270 D HN 0.019 nan 8.370 nan 0.000 0.493 271 P HA -0.141 nan 4.420 nan 0.000 0.223 271 P C 0.741 178.074 177.300 0.056 0.000 1.144 271 P CA 0.808 63.949 63.100 0.068 0.000 0.783 271 P CB 0.229 31.957 31.700 0.047 0.000 0.771 272 E N -0.656 119.573 120.200 0.049 0.000 2.112 272 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 272 E C 2.015 178.634 176.600 0.033 0.000 0.979 272 E CA 1.207 57.625 56.400 0.030 0.000 0.814 272 E CB -0.643 29.070 29.700 0.023 0.000 0.762 272 E HN 0.207 nan 8.360 nan 0.000 0.460 273 A N 1.475 124.333 122.820 0.063 0.000 1.874 273 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 273 A C 2.273 179.962 177.584 0.176 0.000 1.189 273 A CA 0.611 52.700 52.037 0.087 0.000 0.615 273 A CB -0.604 18.418 19.000 0.037 0.000 0.830 273 A HN 0.123 nan 8.150 nan 0.000 0.443 274 I N -0.562 120.154 120.570 0.244 0.000 2.423 274 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 274 I C 2.359 178.474 176.117 -0.004 0.000 1.151 274 I CA 1.422 62.829 61.300 0.178 0.000 1.421 274 I CB -0.210 37.903 38.000 0.189 0.000 1.079 274 I HN 0.307 nan 8.210 nan 0.000 0.431 275 K N 0.497 120.896 120.400 -0.000 0.000 2.211 275 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 275 K C 2.313 178.872 176.600 -0.069 0.000 1.052 275 K CA 0.855 57.121 56.287 -0.036 0.000 0.973 275 K CB 0.038 32.528 32.500 -0.016 0.000 0.766 275 K HN 0.226 nan 8.250 nan 0.000 0.466 276 A N 2.122 124.902 122.820 -0.066 0.000 1.858 276 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 276 A C 0.780 178.278 177.584 -0.143 0.000 1.190 276 A CA 1.147 53.131 52.037 -0.087 0.000 0.617 276 A CB -0.353 18.605 19.000 -0.069 0.000 0.827 276 A HN 0.246 nan 8.150 nan 0.000 0.443 277 N N 1.953 120.530 118.700 -0.205 0.000 2.439 277 N HA 0.203 4.943 4.740 -0.000 0.000 0.243 277 N C -1.404 173.929 175.510 -0.296 0.000 1.088 277 N CA -0.072 52.787 53.050 -0.318 0.000 0.940 277 N CB 0.650 38.779 38.487 -0.597 0.000 1.180 277 N HN 0.224 nan 8.380 nan 0.000 0.505 278 D N 1.220 121.490 120.400 -0.217 0.000 2.746 278 D HA -0.018 4.622 4.640 -0.000 0.000 0.233 278 D C 0.052 176.259 176.300 -0.155 0.000 1.120 278 D CA 0.585 54.489 54.000 -0.160 0.000 1.421 278 D CB -0.045 40.671 40.800 -0.140 0.000 1.142 278 D HN 0.134 nan 8.370 nan 0.000 0.479 279 V N 1.075 120.880 119.914 -0.182 0.000 2.994 279 V HA 0.169 4.289 4.120 -0.000 0.000 0.318 279 V C 1.089 177.152 176.094 -0.051 0.000 1.085 279 V CA -0.762 61.451 62.300 -0.145 0.000 0.998 279 V CB 2.127 33.786 31.823 -0.273 0.000 1.063 279 V HN 0.039 nan 8.190 nan 0.000 0.447 280 E N 1.226 121.420 120.200 -0.010 0.000 2.230 280 E HA 0.295 4.645 4.350 -0.000 0.000 0.192 280 E C 0.780 177.410 176.600 0.051 0.000 0.987 280 E CA 1.037 57.449 56.400 0.019 0.000 0.841 280 E CB 0.133 29.848 29.700 0.025 0.000 0.783 280 E HN 0.872 nan 8.360 nan 0.000 0.481 281 G N -0.683 108.169 108.800 0.087 0.000 2.677 281 G HA2 0.343 4.303 3.960 -0.000 0.000 0.283 281 G HA3 0.343 4.303 3.960 -0.000 0.000 0.283 281 G C -2.751 172.287 174.900 0.230 0.000 1.221 281 G CA -1.015 44.163 45.100 0.131 0.000 0.851 281 G HN -0.230 nan 8.290 nan 0.000 0.504 282 P HA 0.390 nan 4.420 nan 0.000 0.262 282 P C -0.981 176.485 177.300 0.276 0.000 1.182 282 P CA 0.446 63.686 63.100 0.234 0.000 0.761 282 P CB 0.130 31.938 31.700 0.179 0.000 0.795 283 F N 1.102 121.088 119.950 0.059 0.000 2.643 283 F HA 0.853 5.380 4.527 -0.000 0.000 0.314 283 F C -1.131 174.666 175.800 -0.005 0.000 1.096 283 F CA -1.916 56.020 58.000 -0.107 0.000 0.953 283 F CB 0.849 39.823 39.000 -0.043 0.000 1.345 283 F HN 0.290 nan 8.300 nan 0.000 0.468 284 A N 1.077 123.834 122.820 -0.105 0.000 2.306 284 A HA 0.669 4.989 4.320 -0.000 0.000 0.330 284 A C -0.944 176.719 177.584 0.130 0.000 1.146 284 A CA -0.546 51.463 52.037 -0.047 0.000 0.827 284 A CB 1.143 20.190 19.000 0.079 0.000 1.178 284 A HN 0.935 nan 8.150 nan 0.000 0.490 285 E N 1.518 121.769 120.200 0.085 0.000 2.272 285 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 285 E C -1.532 175.148 176.600 0.133 0.000 0.877 285 E CA -0.447 56.107 56.400 0.257 0.000 0.755 285 E CB 1.259 31.230 29.700 0.452 0.000 1.192 285 E HN 0.682 nan 8.360 nan 0.000 0.422 286 M N 3.163 122.836 119.600 0.121 0.000 2.393 286 M HA 0.439 4.919 4.480 -0.000 0.000 0.299 286 M C -1.316 174.952 176.300 -0.054 0.000 1.103 286 M CA -1.077 54.251 55.300 0.047 0.000 0.910 286 M CB 2.385 35.015 32.600 0.051 0.000 1.659 286 M HN 0.248 nan 8.290 nan 0.000 0.445 287 V N 2.724 122.600 119.914 -0.062 0.000 2.540 287 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 287 V C -1.484 174.684 176.094 0.125 0.000 1.035 287 V CA -0.603 61.590 62.300 -0.178 0.000 0.873 287 V CB 2.108 33.820 31.823 -0.185 0.000 0.992 287 V HN 0.723 nan 8.190 nan 0.000 0.428 288 F N 3.375 123.299 119.950 -0.043 0.000 2.787 288 F HA 0.531 5.058 4.527 0.000 0.000 0.340 288 F C -0.857 175.020 175.800 0.130 0.000 1.232 288 F CA -0.807 57.220 58.000 0.045 0.000 1.051 288 F CB 1.421 40.451 39.000 0.050 0.000 1.330 288 F HN 0.521 nan 8.300 nan 0.000 0.522 289 D N 5.907 126.117 120.400 -0.317 0.000 2.193 289 D HA 0.614 5.254 4.640 -0.000 0.000 0.249 289 D C -0.899 175.122 176.300 -0.464 0.000 1.034 289 D CA -0.121 53.793 54.000 -0.144 0.000 0.902 289 D CB 2.414 43.328 40.800 0.189 0.000 1.182 289 D HN 0.308 nan 8.370 nan 0.000 0.436 290 L N 0.968 122.090 121.223 -0.169 0.000 2.381 290 L HA 0.413 4.753 4.340 -0.000 0.000 0.268 290 L C 0.030 176.929 176.870 0.048 0.000 0.997 290 L CA -0.682 54.040 54.840 -0.197 0.000 0.818 290 L CB 1.785 43.739 42.059 -0.176 0.000 1.310 290 L HN 0.146 nan 8.230 nan 0.000 0.416 291 K N 2.814 123.223 120.400 0.015 0.000 2.274 291 K HA 0.726 5.046 4.320 -0.000 0.000 0.262 291 K C -1.188 175.432 176.600 0.033 0.000 0.961 291 K CA -0.508 55.819 56.287 0.067 0.000 0.833 291 K CB 1.040 33.548 32.500 0.013 0.000 1.102 291 K HN 0.548 nan 8.250 nan 0.000 0.436 292 L N 2.353 123.585 121.223 0.014 0.000 2.416 292 L HA 0.468 4.808 4.340 -0.000 0.000 0.262 292 L C 0.479 177.413 176.870 0.107 0.000 1.093 292 L CA -0.887 53.965 54.840 0.021 0.000 0.801 292 L CB 1.540 43.531 42.059 -0.113 0.000 1.191 292 L HN 0.758 nan 8.230 nan 0.000 0.459 293 T N -1.939 112.715 114.554 0.166 0.000 2.912 293 T HA 0.502 4.852 4.350 -0.000 0.000 0.288 293 T C -0.001 174.838 174.700 0.231 0.000 1.030 293 T CA -1.100 61.103 62.100 0.172 0.000 1.020 293 T CB 1.809 70.732 68.868 0.091 0.000 1.056 293 T HN 0.359 nan 8.240 nan 0.000 0.480 294 R N 0.951 121.524 120.500 0.122 0.000 2.707 294 R HA 0.350 4.690 4.340 -0.000 0.000 0.270 294 R C 0.285 176.562 176.300 -0.039 0.000 1.083 294 R CA -0.549 55.521 56.100 -0.049 0.000 1.182 294 R CB 0.442 30.697 30.300 -0.076 0.000 1.084 294 R HN 0.628 nan 8.270 nan 0.000 0.528 295 L N 0.977 122.147 121.223 -0.089 0.000 2.467 295 L HA 0.093 4.433 4.340 -0.000 0.000 0.270 295 L C 0.243 177.091 176.870 -0.037 0.000 1.205 295 L CA -0.316 54.494 54.840 -0.049 0.000 0.828 295 L CB 0.548 42.570 42.059 -0.062 0.000 1.101 295 L HN 0.222 nan 8.230 nan 0.000 0.479 296 V N 2.279 122.179 119.914 -0.022 0.000 2.284 296 V HA 0.108 4.228 4.120 -0.000 0.000 0.260 296 V C -0.283 175.799 176.094 -0.019 0.000 1.084 296 V CA -0.205 62.084 62.300 -0.017 0.000 0.894 296 V CB -0.043 31.774 31.823 -0.011 0.000 1.119 296 V HN 0.869 nan 8.190 nan 0.000 0.484 297 D N 4.029 124.416 120.400 -0.022 0.000 2.809 297 D HA -0.166 4.474 4.640 -0.000 0.000 0.234 297 D C 1.248 177.534 176.300 -0.023 0.000 1.111 297 D CA 1.211 55.198 54.000 -0.021 0.000 0.726 297 D CB -1.178 39.613 40.800 -0.015 0.000 1.089 297 D HN 1.193 nan 8.370 nan 0.000 0.436 298 G N -1.776 107.005 108.800 -0.031 0.000 2.162 298 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 298 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 298 G C 0.276 175.160 174.900 -0.027 0.000 0.976 298 G CA 0.447 45.528 45.100 -0.031 0.000 0.655 298 G HN 0.666 nan 8.290 nan 0.000 0.533 299 V N 0.581 120.481 119.914 -0.024 0.000 2.540 299 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 299 V C -0.512 175.572 176.094 -0.018 0.000 1.035 299 V CA -0.935 61.353 62.300 -0.020 0.000 0.873 299 V CB 2.010 33.823 31.823 -0.016 0.000 0.992 299 V HN 0.266 nan 8.190 nan 0.000 0.428 300 D N 3.142 123.532 120.400 -0.017 0.000 2.441 300 D HA 0.111 4.751 4.640 -0.000 0.000 0.221 300 D C 1.072 177.365 176.300 -0.012 0.000 1.156 300 D CA -0.246 53.746 54.000 -0.012 0.000 0.896 300 D CB 0.527 41.318 40.800 -0.016 0.000 1.028 300 D HN 0.772 nan 8.370 nan 0.000 0.509 301 N N 1.995 120.690 118.700 -0.009 0.000 2.521 301 N HA -0.161 4.579 4.740 -0.000 0.000 0.188 301 N C 0.682 176.187 175.510 -0.008 0.000 1.146 301 N CA 0.216 53.260 53.050 -0.009 0.000 0.893 301 N CB 0.159 38.641 38.487 -0.009 0.000 0.975 301 N HN 0.261 nan 8.380 nan 0.000 0.451 302 Q N -0.587 119.210 119.800 -0.005 0.000 2.140 302 Q HA 0.218 4.558 4.340 -0.000 0.000 0.227 302 Q C -0.350 175.648 176.000 -0.003 0.000 0.798 302 Q CA -0.445 55.357 55.803 -0.002 0.000 0.987 302 Q CB 0.167 28.910 28.738 0.007 0.000 1.161 302 Q HN 0.167 nan 8.270 nan 0.000 0.480 303 V N 0.153 120.056 119.914 -0.017 0.000 2.740 303 V HA 0.316 4.436 4.120 -0.000 0.000 0.303 303 V C 0.350 176.428 176.094 -0.027 0.000 1.054 303 V CA -0.890 61.387 62.300 -0.038 0.000 1.106 303 V CB 1.043 32.828 31.823 -0.063 0.000 0.957 303 V HN 0.098 nan 8.190 nan 0.000 0.486 304 V N 2.994 122.892 119.914 -0.027 0.000 2.398 304 V HA 0.338 4.458 4.120 -0.000 0.000 0.286 304 V C -0.210 175.874 176.094 -0.018 0.000 1.026 304 V CA -0.337 61.960 62.300 -0.005 0.000 0.868 304 V CB 1.547 33.389 31.823 0.031 0.000 0.982 304 V HN 1.015 nan 8.190 nan 0.000 0.443 305 D N 5.391 125.785 120.400 -0.011 0.000 2.347 305 D HA 0.340 4.980 4.640 -0.000 0.000 0.235 305 D C -0.201 176.103 176.300 0.007 0.000 1.149 305 D CA -0.178 53.816 54.000 -0.010 0.000 0.850 305 D CB 0.593 41.387 40.800 -0.011 0.000 1.061 305 D HN 0.530 nan 8.370 nan 0.000 0.487 306 R N 3.889 124.399 120.500 0.018 0.000 2.698 306 R HA 0.475 4.815 4.340 -0.000 0.000 0.275 306 R C -2.839 173.484 176.300 0.039 0.000 1.001 306 R CA -1.848 54.270 56.100 0.031 0.000 0.896 306 R CB 1.549 31.878 30.300 0.047 0.000 1.218 306 R HN 0.197 nan 8.270 nan 0.000 0.462 307 P HA 0.125 nan 4.420 nan 0.000 0.262 307 P C -1.146 176.187 177.300 0.056 0.000 1.199 307 P CA 0.277 63.398 63.100 0.036 0.000 0.763 307 P CB 0.416 32.131 31.700 0.024 0.000 0.790 308 R N 2.443 122.985 120.500 0.069 0.000 2.574 308 R HA 0.387 4.727 4.340 -0.000 0.000 0.288 308 R C -0.889 175.443 176.300 0.053 0.000 1.004 308 R CA -1.309 54.853 56.100 0.103 0.000 0.895 308 R CB 1.534 31.966 30.300 0.220 0.000 1.191 308 R HN 0.310 nan 8.270 nan 0.000 0.444 309 L N 2.441 123.674 121.223 0.017 0.000 2.540 309 L HA 0.237 4.577 4.340 -0.000 0.000 0.276 309 L C -0.583 176.215 176.870 -0.121 0.000 1.212 309 L CA 0.793 55.595 54.840 -0.063 0.000 0.893 309 L CB 0.584 42.583 42.059 -0.100 0.000 1.138 309 L HN 0.807 nan 8.230 nan 0.000 0.491 310 A N 5.653 128.414 122.820 -0.099 0.000 2.335 310 A HA 0.749 5.069 4.320 -0.000 0.000 0.304 310 A C -0.832 176.708 177.584 -0.073 0.000 1.118 310 A CA -0.540 51.454 52.037 -0.071 0.000 0.757 310 A CB 1.167 20.159 19.000 -0.013 0.000 1.188 310 A HN 0.582 nan 8.150 nan 0.000 0.460 311 V N 0.000 119.892 119.914 -0.037 0.000 2.409 311 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 311 V CA 0.000 62.308 62.300 0.013 0.000 1.235 311 V CB 0.000 31.711 31.823 -0.186 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556