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 2ov5_1_B DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPGDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.592 177.584 0.013 0.000 1.274 30 A CA 0.000 52.087 52.037 0.084 0.000 0.836 30 A CB 0.000 19.121 19.000 0.201 0.000 0.831 31 E N 1.278 121.466 120.200 -0.019 0.000 2.106 31 E HA -0.012 4.338 4.350 0.000 0.000 0.192 31 E C -0.961 175.601 176.600 -0.064 0.000 0.984 31 E CA 2.211 58.609 56.400 -0.004 0.000 0.806 31 E CB -0.616 29.079 29.700 -0.009 0.000 0.750 31 E HN 0.494 nan 8.360 nan 0.000 0.458 32 P HA -0.088 nan 4.420 nan 0.000 0.216 32 P C 0.766 177.937 177.300 -0.215 0.000 1.153 32 P CA 1.228 64.192 63.100 -0.227 0.000 0.848 32 P CB -0.115 31.367 31.700 -0.363 0.000 0.787 33 F N 0.010 119.781 119.950 -0.298 0.000 2.075 33 F HA -0.202 4.325 4.527 0.000 0.000 0.297 33 F C 2.495 178.110 175.800 -0.309 0.000 1.113 33 F CA 0.820 58.510 58.000 -0.517 0.000 1.218 33 F CB -0.904 37.273 39.000 -1.371 0.000 0.984 33 F HN -0.121 nan 8.300 nan 0.000 0.472 34 A N 0.208 123.037 122.820 0.014 0.000 1.917 34 A HA -0.240 4.080 4.320 0.000 0.000 0.219 34 A C 2.119 179.786 177.584 0.138 0.000 1.182 34 A CA 1.883 54.042 52.037 0.204 0.000 0.633 34 A CB -0.654 18.476 19.000 0.216 0.000 0.819 34 A HN 0.326 nan 8.150 nan 0.000 0.448 35 K N -0.736 119.705 120.400 0.068 0.000 1.985 35 K HA -0.063 4.257 4.320 0.000 0.000 0.210 35 K C 2.032 178.680 176.600 0.079 0.000 1.047 35 K CA 1.397 57.718 56.287 0.057 0.000 0.932 35 K CB -0.472 32.035 32.500 0.012 0.000 0.716 35 K HN 0.475 nan 8.250 nan 0.000 0.439 36 L N 1.654 122.916 121.223 0.065 0.000 2.013 36 L HA -0.275 4.065 4.340 0.000 0.000 0.212 36 L C 2.591 179.554 176.870 0.155 0.000 1.073 36 L CA 1.837 56.730 54.840 0.087 0.000 0.753 36 L CB -0.313 41.789 42.059 0.071 0.000 0.890 36 L HN 0.349 nan 8.230 nan 0.000 0.432 37 E N -1.421 118.895 120.200 0.194 0.000 2.285 37 E HA -0.260 4.090 4.350 0.000 0.000 0.194 37 E C 1.876 178.653 176.600 0.296 0.000 0.997 37 E CA 0.555 57.132 56.400 0.295 0.000 0.845 37 E CB -0.176 29.719 29.700 0.325 0.000 0.782 37 E HN 0.469 nan 8.360 nan 0.000 0.491 38 Q N 0.627 120.551 119.800 0.207 0.000 2.482 38 Q HA -0.035 4.305 4.340 0.000 0.000 0.209 38 Q C 0.305 176.382 176.000 0.129 0.000 0.961 38 Q CA 1.097 56.994 55.803 0.156 0.000 0.945 38 Q CB 0.485 29.297 28.738 0.123 0.000 1.012 38 Q HN 0.435 nan 8.270 nan 0.000 0.515 39 D N -1.702 118.791 120.400 0.155 0.000 2.500 39 D HA -0.012 4.628 4.640 0.000 0.000 0.217 39 D C 0.770 177.171 176.300 0.169 0.000 1.159 39 D CA -0.119 53.954 54.000 0.122 0.000 0.828 39 D CB -0.003 40.856 40.800 0.099 0.000 1.039 39 D HN 0.151 nan 8.370 nan 0.000 0.512 40 F N 2.119 122.106 119.950 0.062 0.000 2.147 40 F HA 0.289 4.816 4.527 0.000 0.000 0.291 40 F C 1.701 177.538 175.800 0.062 0.000 1.093 40 F CA 2.018 60.057 58.000 0.065 0.000 1.263 40 F CB 0.094 39.149 39.000 0.092 0.000 1.036 40 F HN 0.117 nan 8.300 nan 0.000 0.481 41 G N -0.400 108.299 108.800 -0.168 0.000 2.227 41 G HA2 0.171 4.131 3.960 0.000 0.000 0.168 41 G HA3 0.171 4.131 3.960 0.000 0.000 0.168 41 G C 0.364 175.131 174.900 -0.221 0.000 1.006 41 G CA -0.120 44.819 45.100 -0.269 0.000 0.684 41 G HN 1.020 nan 8.290 nan 0.000 0.489 42 G N -0.683 108.100 108.800 -0.029 0.000 2.815 42 G HA2 0.693 4.654 3.960 0.000 0.000 0.305 42 G HA3 0.693 4.654 3.960 0.000 0.000 0.305 42 G C -0.540 174.647 174.900 0.478 0.000 1.277 42 G CA 0.530 45.772 45.100 0.236 0.000 0.795 42 G HN 0.825 nan 8.290 nan 0.000 0.528 43 S N -0.949 115.011 115.700 0.435 0.000 2.672 43 S HA 0.746 5.216 4.470 0.000 0.000 0.276 43 S C -0.450 174.450 174.600 0.500 0.000 1.207 43 S CA -0.230 58.210 58.200 0.400 0.000 1.002 43 S CB 1.046 64.394 63.200 0.247 0.000 0.998 43 S HN 0.434 nan 8.310 nan 0.000 0.542 44 I N 0.807 121.647 120.570 0.450 0.000 2.607 44 I HA 0.499 4.669 4.170 0.000 0.000 0.290 44 I C 0.010 176.274 176.117 0.245 0.000 1.129 44 I CA -0.563 60.898 61.300 0.270 0.000 1.042 44 I CB 2.287 40.370 38.000 0.137 0.000 1.242 44 I HN 0.732 nan 8.210 nan 0.000 0.421 45 G N 5.240 113.907 108.800 -0.222 0.000 2.478 45 G HA2 0.702 4.662 3.960 0.000 0.000 0.317 45 G HA3 0.702 4.662 3.960 0.000 0.000 0.317 45 G C -1.232 173.540 174.900 -0.213 0.000 1.259 45 G CA -0.387 44.567 45.100 -0.244 0.000 0.933 45 G HN 0.317 nan 8.290 nan 0.000 0.478 46 V N 1.853 121.702 119.914 -0.108 0.000 2.925 46 V HA 0.678 4.799 4.120 0.000 0.000 0.311 46 V C -1.456 174.684 176.094 0.075 0.000 1.104 46 V CA -0.891 61.349 62.300 -0.100 0.000 0.954 46 V CB 2.085 33.677 31.823 -0.386 0.000 1.022 46 V HN 0.763 nan 8.190 nan 0.000 0.427 47 Y N 2.158 122.440 120.300 -0.031 0.000 2.348 47 Y HA 0.731 5.281 4.550 0.000 0.000 0.321 47 Y C -0.559 175.359 175.900 0.030 0.000 1.163 47 Y CA -0.336 57.767 58.100 0.005 0.000 1.070 47 Y CB 1.561 40.019 38.460 -0.004 0.000 1.250 47 Y HN 0.944 nan 8.280 nan 0.000 0.425 48 A N 7.055 129.561 122.820 -0.523 0.000 2.475 48 A HA 0.918 5.238 4.320 0.000 0.000 0.301 48 A C -1.325 175.951 177.584 -0.513 0.000 1.059 48 A CA -0.806 51.014 52.037 -0.362 0.000 0.710 48 A CB 1.359 20.279 19.000 -0.135 0.000 1.288 48 A HN 0.819 nan 8.150 nan 0.000 0.408 49 M N 1.043 120.452 119.600 -0.319 0.000 2.224 49 M HA 0.518 4.999 4.480 0.000 0.000 0.281 49 M C -1.494 174.726 176.300 -0.133 0.000 1.025 49 M CA -0.487 54.674 55.300 -0.231 0.000 0.954 49 M CB 1.741 34.234 32.600 -0.179 0.000 1.639 49 M HN 0.534 nan 8.290 nan 0.000 0.461 50 D N 3.054 123.391 120.400 -0.105 0.000 2.339 50 D HA 0.187 4.827 4.640 0.000 0.000 0.256 50 D C 1.383 177.636 176.300 -0.077 0.000 1.214 50 D CA 0.414 54.359 54.000 -0.092 0.000 0.877 50 D CB 1.608 42.367 40.800 -0.070 0.000 1.111 50 D HN 0.780 nan 8.370 nan 0.000 0.478 51 T N 0.589 115.092 114.554 -0.086 0.000 2.803 51 T HA -0.107 4.243 4.350 0.000 0.000 0.269 51 T C 1.850 176.523 174.700 -0.044 0.000 1.052 51 T CA 0.937 63.001 62.100 -0.060 0.000 1.136 51 T CB -0.510 68.318 68.868 -0.066 0.000 0.864 51 T HN 0.392 nan 8.240 nan 0.000 0.467 52 G N 1.197 109.966 108.800 -0.053 0.000 2.505 52 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 52 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 52 G C 1.897 176.780 174.900 -0.028 0.000 1.237 52 G CA 0.837 45.914 45.100 -0.038 0.000 0.802 52 G HN 0.550 nan 8.290 nan 0.000 0.549 53 S N -0.143 115.539 115.700 -0.030 0.000 2.371 53 S HA 0.223 4.694 4.470 0.000 0.000 0.224 53 S C 2.036 176.626 174.600 -0.017 0.000 1.029 53 S CA 1.638 59.826 58.200 -0.020 0.000 0.978 53 S CB -0.167 63.021 63.200 -0.020 0.000 0.833 53 S HN 1.415 nan 8.310 nan 0.000 0.466 54 G N 0.917 109.702 108.800 -0.024 0.000 2.213 54 G HA2 -0.149 3.811 3.960 0.000 0.000 0.226 54 G HA3 -0.149 3.811 3.960 0.000 0.000 0.226 54 G C 0.224 175.112 174.900 -0.020 0.000 0.992 54 G CA -0.100 44.990 45.100 -0.016 0.000 0.632 54 G HN 0.930 nan 8.290 nan 0.000 0.511 55 A N 1.224 124.030 122.820 -0.024 0.000 2.561 55 A HA 0.524 4.845 4.320 0.000 0.000 0.251 55 A C 0.978 178.530 177.584 -0.054 0.000 1.062 55 A CA 1.797 53.820 52.037 -0.023 0.000 0.761 55 A CB -0.204 18.785 19.000 -0.018 0.000 0.986 55 A HN 1.891 nan 8.150 nan 0.000 0.510 56 T N 0.237 114.762 114.554 -0.047 0.000 2.912 56 T HA 0.707 5.057 4.350 0.000 0.000 0.288 56 T C -0.134 174.527 174.700 -0.065 0.000 1.030 56 T CA -0.761 61.264 62.100 -0.126 0.000 1.020 56 T CB 1.456 70.265 68.868 -0.098 0.000 1.056 56 T HN 0.497 nan 8.240 nan 0.000 0.480 60 Y N 4.937 125.237 120.300 -0.000 0.000 2.327 60 Y HA 0.554 5.104 4.550 0.000 0.000 0.325 60 Y C 0.720 176.590 175.900 -0.050 0.000 0.999 60 Y CA -0.438 57.617 58.100 -0.076 0.000 1.195 60 Y CB 0.833 39.065 38.460 -0.380 0.000 1.132 60 Y HN 0.854 nan 8.280 nan 0.000 0.455 61 R N 2.902 123.183 120.500 -0.365 0.000 3.847 61 R HA -0.292 4.048 4.340 0.000 0.000 0.304 61 R C 1.116 177.423 176.300 0.011 0.000 1.203 61 R CA 0.734 56.716 56.100 -0.198 0.000 0.835 61 R CB -1.526 28.669 30.300 -0.174 0.000 1.253 61 R HN 0.749 nan 8.270 nan 0.000 0.516 62 A N 0.649 123.467 122.820 -0.003 0.000 2.125 62 A HA -0.163 4.157 4.320 0.000 0.000 0.219 62 A C 1.465 179.016 177.584 -0.056 0.000 1.156 62 A CA 1.447 53.489 52.037 0.008 0.000 0.671 62 A CB -0.065 18.972 19.000 0.062 0.000 0.794 62 A HN 0.557 nan 8.150 nan 0.000 0.459 63 E N -0.391 119.783 120.200 -0.042 0.000 2.603 63 E HA 0.111 4.461 4.350 0.000 0.000 0.211 63 E C -0.463 176.119 176.600 -0.030 0.000 0.995 63 E CA -0.261 56.100 56.400 -0.064 0.000 0.990 63 E CB 0.450 30.097 29.700 -0.088 0.000 1.036 63 E HN 0.634 nan 8.360 nan 0.000 0.475 64 E N 1.282 121.505 120.200 0.038 0.000 2.319 64 E HA 0.274 4.624 4.350 0.000 0.000 0.268 64 E C -0.102 176.505 176.600 0.011 0.000 1.050 64 E CA -0.367 56.018 56.400 -0.024 0.000 0.878 64 E CB 1.287 30.938 29.700 -0.081 0.000 1.066 64 E HN -0.027 nan 8.360 nan 0.000 0.406 65 R N 1.571 121.984 120.500 -0.146 0.000 2.357 65 R HA 0.375 4.715 4.340 0.000 0.000 0.296 65 R C -0.860 175.301 176.300 -0.232 0.000 1.052 65 R CA -0.058 55.986 56.100 -0.093 0.000 0.988 65 R CB 0.502 30.735 30.300 -0.112 0.000 1.025 65 R HN 0.300 nan 8.270 nan 0.000 0.469 66 F N 2.563 122.505 119.950 -0.015 0.000 2.578 66 F HA 0.364 4.891 4.527 0.000 0.000 0.311 66 F C -2.038 173.833 175.800 0.118 0.000 1.094 66 F CA -2.799 55.255 58.000 0.089 0.000 0.923 66 F CB 1.867 41.002 39.000 0.224 0.000 1.230 66 F HN 0.313 nan 8.300 nan 0.000 0.450 67 P HA 0.130 nan 4.420 nan 0.000 0.267 67 P C 0.658 178.166 177.300 0.347 0.000 1.200 67 P CA 0.233 63.463 63.100 0.216 0.000 0.772 67 P CB 0.730 32.525 31.700 0.159 0.000 0.855 68 L N 1.642 123.045 121.223 0.300 0.000 2.270 68 L HA -0.082 4.258 4.340 0.000 0.000 0.210 68 L C 1.211 178.303 176.870 0.371 0.000 1.104 68 L CA 0.743 55.851 54.840 0.446 0.000 0.804 68 L CB -0.438 41.866 42.059 0.408 0.000 0.937 68 L HN 0.589 nan 8.230 nan 0.000 0.450 69 c N -1.378 117.383 118.600 0.270 0.000 0.168 69 c HA -0.328 4.242 4.570 0.000 0.000 0.017 69 c C 2.436 176.710 174.090 0.307 0.000 0.171 69 c CA 0.495 56.952 56.329 0.213 0.000 0.499 69 c CB -1.729 40.839 42.510 0.097 0.000 3.212 69 c HN 0.554 nan 8.230 nan 0.000 1.118 70 S N 1.516 117.299 115.700 0.139 0.000 2.474 70 S HA -0.099 4.372 4.470 0.000 0.000 0.235 70 S C 1.626 176.197 174.600 -0.048 0.000 0.997 70 S CA 1.470 59.691 58.200 0.034 0.000 0.949 70 S CB -0.499 62.636 63.200 -0.108 0.000 0.766 70 S HN 1.156 nan 8.310 nan 0.000 0.517 71 S N 2.215 117.970 115.700 0.091 0.000 2.537 71 S HA -0.121 4.349 4.470 0.000 0.000 0.240 71 S C 1.519 176.350 174.600 0.386 0.000 0.981 71 S CA 0.716 59.004 58.200 0.148 0.000 0.948 71 S CB -1.022 62.363 63.200 0.309 0.000 0.759 71 S HN 0.723 nan 8.310 nan 0.000 0.531 72 F N 1.434 121.615 119.950 0.385 0.000 2.456 72 F HA 0.370 4.897 4.527 0.000 0.000 0.298 72 F C 1.740 177.753 175.800 0.355 0.000 1.104 72 F CA 0.040 58.346 58.000 0.510 0.000 1.435 72 F CB -0.438 38.822 39.000 0.434 0.000 1.078 72 F HN 0.040 nan 8.300 nan 0.000 0.546 73 K N 1.083 121.055 120.400 -0.713 0.000 2.209 73 K HA -0.029 4.291 4.320 0.000 0.000 0.204 73 K C 2.427 178.963 176.600 -0.106 0.000 1.048 73 K CA 1.112 57.077 56.287 -0.536 0.000 0.940 73 K CB -0.740 31.421 32.500 -0.566 0.000 0.729 73 K HN 0.501 nan 8.250 nan 0.000 0.451 74 G N 0.745 109.539 108.800 -0.010 0.000 2.404 74 G HA2 -0.205 3.756 3.960 0.000 0.000 0.215 74 G HA3 -0.205 3.756 3.960 0.000 0.000 0.215 74 G C 1.274 176.317 174.900 0.238 0.000 1.174 74 G CA 0.433 45.619 45.100 0.142 0.000 0.780 74 G HN 0.181 nan 8.290 nan 0.000 0.537 75 F N 0.027 120.173 119.950 0.327 0.000 2.293 75 F HA 0.047 4.574 4.527 0.000 0.000 0.300 75 F C 2.394 178.187 175.800 -0.011 0.000 1.086 75 F CA 0.281 58.354 58.000 0.122 0.000 1.375 75 F CB -0.133 38.883 39.000 0.026 0.000 1.045 75 F HN 0.125 nan 8.300 nan 0.000 0.516 76 L N 0.855 122.214 121.223 0.226 0.000 2.046 76 L HA -0.131 4.209 4.340 0.000 0.000 0.208 76 L C 2.381 179.232 176.870 -0.032 0.000 1.077 76 L CA 1.971 56.877 54.840 0.110 0.000 0.747 76 L CB -1.118 41.042 42.059 0.168 0.000 0.896 76 L HN 0.039 nan 8.230 nan 0.000 0.432 77 A N -0.592 122.236 122.820 0.014 0.000 1.969 77 A HA -0.025 4.296 4.320 0.000 0.000 0.218 77 A C 2.425 179.985 177.584 -0.039 0.000 1.169 77 A CA 1.577 53.643 52.037 0.047 0.000 0.635 77 A CB -1.056 18.060 19.000 0.194 0.000 0.810 77 A HN 0.582 nan 8.150 nan 0.000 0.445 78 A N -0.213 122.400 122.820 -0.345 0.000 1.969 78 A HA 0.238 4.558 4.320 0.000 0.000 0.218 78 A C 2.438 179.643 177.584 -0.631 0.000 1.169 78 A CA 1.754 53.387 52.037 -0.674 0.000 0.635 78 A CB -0.818 17.634 19.000 -0.913 0.000 0.810 78 A HN 0.958 nan 8.150 nan 0.000 0.445 79 A N -0.522 121.784 122.820 -0.857 0.000 1.898 79 A HA 0.025 4.345 4.320 0.000 0.000 0.216 79 A C 2.197 179.431 177.584 -0.584 0.000 1.181 79 A CA 1.683 52.896 52.037 -1.373 0.000 0.620 79 A CB -0.827 17.568 19.000 -1.009 0.000 0.819 79 A HN 0.348 nan 8.150 nan 0.000 0.442 80 V N 0.033 119.773 119.914 -0.291 0.000 2.343 80 V HA -0.243 3.878 4.120 0.000 0.000 0.247 80 V C 2.556 178.618 176.094 -0.053 0.000 1.051 80 V CA 1.908 64.144 62.300 -0.107 0.000 1.036 80 V CB -0.711 31.107 31.823 -0.010 0.000 0.654 80 V HN 0.565 nan 8.190 nan 0.000 0.451 81 L N -0.036 121.162 121.223 -0.042 0.000 2.046 81 L HA -0.154 4.186 4.340 0.000 0.000 0.208 81 L C 2.712 179.555 176.870 -0.044 0.000 1.077 81 L CA 1.545 56.378 54.840 -0.013 0.000 0.747 81 L CB -0.747 41.297 42.059 -0.024 0.000 0.896 81 L HN 0.357 nan 8.230 nan 0.000 0.432 82 A N -0.083 122.678 122.820 -0.098 0.000 1.902 82 A HA -0.249 4.071 4.320 0.000 0.000 0.217 82 A C 2.408 179.995 177.584 0.005 0.000 1.181 82 A CA 1.768 53.801 52.037 -0.006 0.000 0.623 82 A CB -0.538 18.526 19.000 0.107 0.000 0.818 82 A HN 0.327 nan 8.150 nan 0.000 0.443 83 R N 0.222 120.701 120.500 -0.036 0.000 2.235 83 R HA -0.071 4.269 4.340 0.000 0.000 0.213 83 R C 2.189 178.493 176.300 0.007 0.000 1.059 83 R CA 1.251 57.348 56.100 -0.004 0.000 0.997 83 R CB -0.170 30.119 30.300 -0.017 0.000 0.884 83 R HN 0.689 nan 8.270 nan 0.000 0.462 84 S N -0.475 115.228 115.700 0.005 0.000 2.481 84 S HA -0.113 4.357 4.470 0.000 0.000 0.231 84 S C 1.616 176.225 174.600 0.015 0.000 0.996 84 S CA 0.507 58.717 58.200 0.018 0.000 0.942 84 S CB 0.055 63.272 63.200 0.028 0.000 0.768 84 S HN 0.419 nan 8.310 nan 0.000 0.520 85 Q N 0.901 120.709 119.800 0.013 0.000 2.096 85 Q HA -0.023 4.317 4.340 0.000 0.000 0.197 85 Q C 2.508 178.518 176.000 0.017 0.000 0.964 85 Q CA 1.278 57.090 55.803 0.014 0.000 0.838 85 Q CB -0.209 28.539 28.738 0.018 0.000 0.906 85 Q HN 0.692 nan 8.270 nan 0.000 0.444 86 Q N 0.684 120.497 119.800 0.021 0.000 1.990 86 Q HA -0.108 4.233 4.340 0.000 0.000 0.200 86 Q C 0.891 176.902 176.000 0.019 0.000 0.980 86 Q CA 0.835 56.651 55.803 0.021 0.000 0.832 86 Q CB 0.099 28.853 28.738 0.026 0.000 0.897 86 Q HN 0.226 nan 8.270 nan 0.000 0.427 87 Q N 0.649 120.461 119.800 0.020 0.000 2.331 87 Q HA 0.432 4.773 4.340 0.000 0.000 0.257 87 Q C -1.330 174.682 176.000 0.020 0.000 0.957 87 Q CA -0.591 55.224 55.803 0.020 0.000 0.923 87 Q CB 1.187 29.938 28.738 0.022 0.000 1.212 87 Q HN 0.212 nan 8.270 nan 0.000 0.443 88 A N 2.984 125.815 122.820 0.018 0.000 2.498 88 A HA 0.421 4.742 4.320 0.000 0.000 0.239 88 A C 1.105 178.702 177.584 0.021 0.000 1.068 88 A CA 0.637 52.684 52.037 0.017 0.000 0.766 88 A CB -0.265 18.744 19.000 0.015 0.000 1.003 88 A HN 1.329 nan 8.150 nan 0.000 0.497 89 G N 0.930 109.743 108.800 0.022 0.000 2.283 89 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 89 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 89 G C 0.585 175.504 174.900 0.032 0.000 1.029 89 G CA 0.701 45.817 45.100 0.026 0.000 0.840 89 G HN 1.494 nan 8.290 nan 0.000 0.505 90 L N -0.322 120.921 121.223 0.035 0.000 2.056 90 L HA 0.189 4.529 4.340 0.000 0.000 0.207 90 L C 2.684 179.586 176.870 0.053 0.000 1.078 90 L CA 2.162 57.026 54.840 0.040 0.000 0.749 90 L CB -0.305 41.777 42.059 0.037 0.000 0.901 90 L HN 0.389 nan 8.230 nan 0.000 0.433 91 L N -0.688 120.576 121.223 0.067 0.000 2.275 91 L HA -0.143 4.197 4.340 0.000 0.000 0.215 91 L C 1.702 178.617 176.870 0.075 0.000 1.119 91 L CA 0.824 55.721 54.840 0.094 0.000 0.790 91 L CB -0.753 41.383 42.059 0.129 0.000 0.919 91 L HN 0.312 nan 8.230 nan 0.000 0.443 92 D N -0.773 119.660 120.400 0.055 0.000 2.323 92 D HA -0.021 4.620 4.640 0.000 0.000 0.209 92 D C 0.679 177.002 176.300 0.038 0.000 0.973 92 D CA 0.402 54.428 54.000 0.043 0.000 0.874 92 D CB 0.100 40.920 40.800 0.034 0.000 0.930 92 D HN 0.208 nan 8.370 nan 0.000 0.521 93 T N 4.536 119.114 114.554 0.041 0.000 2.792 93 T HA 0.072 4.422 4.350 0.000 0.000 0.286 93 T C -2.259 172.466 174.700 0.041 0.000 0.970 93 T CA -0.747 61.376 62.100 0.039 0.000 1.187 93 T CB 0.991 69.884 68.868 0.041 0.000 0.915 93 T HN 0.090 nan 8.240 nan 0.000 0.529 94 P HA 0.309 nan 4.420 nan 0.000 0.281 94 P C -0.794 176.537 177.300 0.052 0.000 1.252 94 P CA -0.499 62.624 63.100 0.039 0.000 0.778 94 P CB 0.737 32.452 31.700 0.025 0.000 0.895 95 I N 4.354 124.972 120.570 0.079 0.000 2.382 95 I HA 0.345 4.516 4.170 0.000 0.000 0.286 95 I C 0.745 176.940 176.117 0.130 0.000 1.002 95 I CA -0.827 60.542 61.300 0.116 0.000 1.135 95 I CB 1.248 39.342 38.000 0.155 0.000 1.288 95 I HN 0.203 nan 8.210 nan 0.000 0.448 96 R N 6.296 126.832 120.500 0.060 0.000 2.428 96 R HA 0.593 4.933 4.340 0.000 0.000 0.294 96 R C -0.832 175.479 176.300 0.018 0.000 1.000 96 R CA -0.511 55.549 56.100 -0.067 0.000 0.960 96 R CB 1.537 31.795 30.300 -0.069 0.000 1.076 96 R HN 0.570 nan 8.270 nan 0.000 0.475 97 Y N -2.160 118.155 120.300 0.026 0.000 2.644 97 Y HA 0.828 5.379 4.550 0.001 0.000 0.338 97 Y C 0.004 175.913 175.900 0.016 0.000 1.119 97 Y CA -1.491 56.622 58.100 0.022 0.000 1.060 97 Y CB 1.026 39.504 38.460 0.029 0.000 1.294 97 Y HN 0.596 nan 8.280 nan 0.000 0.472 98 G N 0.576 109.499 108.800 0.206 0.000 2.644 98 G HA2 0.346 4.306 3.960 0.000 0.000 0.307 98 G HA3 0.346 4.306 3.960 0.000 0.000 0.307 98 G C -0.139 174.856 174.900 0.158 0.000 1.250 98 G CA -1.142 44.026 45.100 0.113 0.000 0.996 98 G HN 0.515 nan 8.290 nan 0.000 0.489 99 K N 0.534 120.988 120.400 0.090 0.000 2.107 99 K HA -0.182 4.138 4.320 0.000 0.000 0.211 99 K C 2.345 178.984 176.600 0.064 0.000 1.049 99 K CA 1.820 58.152 56.287 0.075 0.000 0.927 99 K CB -0.323 32.200 32.500 0.038 0.000 0.714 99 K HN 0.693 nan 8.250 nan 0.000 0.452 100 N N 0.948 119.677 118.700 0.049 0.000 2.258 100 N HA -0.175 4.566 4.740 0.000 0.000 0.187 100 N C 1.513 177.038 175.510 0.026 0.000 1.012 100 N CA 1.521 54.588 53.050 0.027 0.000 0.870 100 N CB -0.368 38.128 38.487 0.015 0.000 0.977 100 N HN 0.145 nan 8.380 nan 0.000 0.434 101 A N 0.766 123.620 122.820 0.056 0.000 2.169 101 A HA 0.193 4.514 4.320 0.000 0.000 0.212 101 A C 1.308 178.893 177.584 0.001 0.000 1.153 101 A CA -0.132 51.921 52.037 0.027 0.000 0.756 101 A CB -0.223 18.811 19.000 0.056 0.000 0.813 101 A HN 0.242 nan 8.150 nan 0.000 0.471 102 L N 2.358 123.599 121.223 0.029 0.000 2.404 102 L HA 0.208 4.549 4.340 0.000 0.000 0.277 102 L C 0.140 177.024 176.870 0.023 0.000 1.184 102 L CA -0.641 54.210 54.840 0.018 0.000 1.013 102 L CB -0.036 42.047 42.059 0.039 0.000 1.318 102 L HN 0.288 nan 8.230 nan 0.000 0.435 103 V N 1.242 121.174 119.914 0.031 0.000 3.262 103 V HA 0.590 4.710 4.120 0.000 0.000 0.313 103 V C -2.228 173.912 176.094 0.077 0.000 1.070 103 V CA -2.547 59.785 62.300 0.054 0.000 1.049 103 V CB 0.416 32.281 31.823 0.070 0.000 1.157 103 V HN 0.357 nan 8.190 nan 0.000 0.454 104 P HA -0.069 nan 4.420 nan 0.000 0.266 104 P C 0.059 177.502 177.300 0.237 0.000 1.186 104 P CA 0.523 63.708 63.100 0.142 0.000 0.767 104 P CB 0.002 31.793 31.700 0.152 0.000 0.820 105 W N 2.172 123.492 121.300 0.034 0.000 6.190 105 W HA -0.198 4.462 4.660 0.001 0.000 0.423 105 W C -1.212 175.325 176.519 0.029 0.000 1.680 105 W CA 1.158 58.525 57.345 0.036 0.000 1.036 105 W CB -1.863 27.624 29.460 0.045 0.000 2.908 105 W HN 0.279 nan 8.180 nan 0.000 1.429 106 S N 2.540 118.193 115.700 -0.079 0.000 2.300 106 S HA 0.148 4.618 4.470 0.000 0.000 0.172 106 S C -0.619 173.881 174.600 -0.167 0.000 1.484 106 S CA -0.334 57.832 58.200 -0.057 0.000 1.265 106 S CB 1.091 64.276 63.200 -0.024 0.000 1.313 106 S HN 0.210 nan 8.310 nan 0.000 0.387 107 P HA -0.072 nan 4.420 nan 0.000 0.217 107 P C 1.240 178.414 177.300 -0.210 0.000 1.150 107 P CA 0.872 63.779 63.100 -0.322 0.000 0.832 107 P CB 0.040 31.451 31.700 -0.482 0.000 0.787 108 I N 0.035 120.505 120.570 -0.167 0.000 2.333 108 I HA -0.093 4.077 4.170 0.000 0.000 0.246 108 I C 2.489 178.671 176.117 0.108 0.000 1.106 108 I CA 1.123 62.392 61.300 -0.052 0.000 1.411 108 I CB -1.966 35.983 38.000 -0.085 0.000 1.082 108 I HN -0.041 nan 8.210 nan 0.000 0.420 109 S N 1.365 117.077 115.700 0.019 0.000 2.359 109 S HA -0.231 4.240 4.470 0.000 0.000 0.224 109 S C 1.788 176.478 174.600 0.150 0.000 1.035 109 S CA 1.883 60.095 58.200 0.020 0.000 1.018 109 S CB -0.453 62.618 63.200 -0.215 0.000 0.876 109 S HN 0.654 nan 8.310 nan 0.000 0.448 110 E N 1.448 121.671 120.200 0.037 0.000 2.204 110 E HA -0.139 4.211 4.350 0.000 0.000 0.195 110 E C 1.801 178.387 176.600 -0.023 0.000 0.990 110 E CA 0.916 57.335 56.400 0.031 0.000 0.821 110 E CB -0.226 29.453 29.700 -0.035 0.000 0.750 110 E HN 0.403 nan 8.360 nan 0.000 0.477 111 K N 0.150 120.490 120.400 -0.100 0.000 2.057 111 K HA -0.092 4.228 4.320 0.000 0.000 0.206 111 K C 0.951 177.278 176.600 -0.454 0.000 1.050 111 K CA 1.276 57.367 56.287 -0.326 0.000 0.935 111 K CB -0.069 32.123 32.500 -0.514 0.000 0.715 111 K HN 0.248 nan 8.250 nan 0.000 0.439 112 Y N 0.585 120.916 120.300 0.051 0.000 2.532 112 Y HA 0.045 4.595 4.550 0.000 0.000 0.283 112 Y C 1.373 177.295 175.900 0.037 0.000 1.181 112 Y CA -0.504 57.631 58.100 0.057 0.000 1.256 112 Y CB 0.016 38.527 38.460 0.084 0.000 1.112 112 Y HN -0.010 nan 8.280 nan 0.000 0.521 113 L N 0.849 122.141 121.223 0.115 0.000 2.051 113 L HA -0.267 4.073 4.340 0.000 0.000 0.214 113 L C 2.471 179.228 176.870 -0.190 0.000 1.076 113 L CA 2.715 57.543 54.840 -0.020 0.000 0.758 113 L CB -1.022 41.071 42.059 0.056 0.000 0.890 113 L HN 0.426 nan 8.230 nan 0.000 0.433 114 T N -5.183 109.311 114.554 -0.099 0.000 2.995 114 T HA -0.100 4.250 4.350 0.000 0.000 0.269 114 T C 1.536 176.184 174.700 -0.087 0.000 1.091 114 T CA 1.385 63.429 62.100 -0.092 0.000 1.128 114 T CB -0.800 68.032 68.868 -0.061 0.000 0.891 114 T HN 0.601 nan 8.240 nan 0.000 0.492 115 T N -2.731 111.787 114.554 -0.059 0.000 2.959 115 T HA 0.545 4.895 4.350 0.000 0.000 0.254 115 T C 1.261 175.924 174.700 -0.062 0.000 1.003 115 T CA 0.487 62.571 62.100 -0.028 0.000 0.950 115 T CB -0.052 68.849 68.868 0.055 0.000 1.090 115 T HN 1.167 nan 8.240 nan 0.000 0.503 116 G N 1.333 110.047 108.800 -0.143 0.000 2.757 116 G HA2 0.019 3.979 3.960 0.000 0.000 0.638 116 G HA3 0.019 3.979 3.960 0.000 0.000 0.638 116 G C -0.855 174.106 174.900 0.102 0.000 1.344 116 G CA -0.366 44.632 45.100 -0.170 0.000 0.855 116 G HN 0.628 nan 8.290 nan 0.000 0.537 117 M N 0.480 120.201 119.600 0.202 0.000 2.501 117 M HA 0.517 4.998 4.480 0.000 0.000 0.293 117 M C 0.680 177.022 176.300 0.071 0.000 1.192 117 M CA -0.418 54.944 55.300 0.104 0.000 0.886 117 M CB 2.666 35.333 32.600 0.110 0.000 1.710 117 M HN 1.088 nan 8.290 nan 0.000 0.457 118 T N -1.363 113.202 114.554 0.019 0.000 2.849 118 T HA 0.286 4.636 4.350 0.000 0.000 0.284 118 T C 1.064 175.782 174.700 0.029 0.000 1.004 118 T CA -0.886 61.232 62.100 0.029 0.000 1.021 118 T CB 0.888 69.771 68.868 0.025 0.000 1.013 118 T HN 0.415 nan 8.240 nan 0.000 0.527 119 V N 1.484 121.423 119.914 0.041 0.000 2.469 119 V HA -0.143 3.977 4.120 0.000 0.000 0.251 119 V C 2.937 179.048 176.094 0.028 0.000 1.064 119 V CA 2.248 64.570 62.300 0.036 0.000 1.066 119 V CB -1.609 30.245 31.823 0.052 0.000 0.667 119 V HN 1.069 nan 8.190 nan 0.000 0.461 120 A N -0.241 122.623 122.820 0.073 0.000 1.897 120 A HA -0.180 4.141 4.320 0.000 0.000 0.215 120 A C 2.169 179.761 177.584 0.014 0.000 1.181 120 A CA 1.527 53.654 52.037 0.150 0.000 0.620 120 A CB -0.356 18.775 19.000 0.219 0.000 0.821 120 A HN 0.608 nan 8.150 nan 0.000 0.443 121 E N 0.016 120.203 120.200 -0.022 0.000 2.106 121 E HA -0.111 4.239 4.350 0.000 0.000 0.192 121 E C 1.910 178.423 176.600 -0.145 0.000 0.984 121 E CA 0.990 57.333 56.400 -0.095 0.000 0.806 121 E CB -0.295 29.323 29.700 -0.136 0.000 0.750 121 E HN 0.589 nan 8.360 nan 0.000 0.458 122 L N 0.783 121.937 121.223 -0.114 0.000 2.083 122 L HA -0.171 4.169 4.340 0.000 0.000 0.209 122 L C 2.527 179.273 176.870 -0.207 0.000 1.083 122 L CA 0.809 55.578 54.840 -0.119 0.000 0.752 122 L CB -0.253 41.768 42.059 -0.062 0.000 0.899 122 L HN 0.069 nan 8.230 nan 0.000 0.433 123 S N -0.157 115.349 115.700 -0.323 0.000 2.355 123 S HA -0.156 4.314 4.470 0.000 0.000 0.222 123 S C 2.196 176.284 174.600 -0.852 0.000 1.031 123 S CA 1.206 59.039 58.200 -0.612 0.000 0.993 123 S CB -0.272 62.374 63.200 -0.922 0.000 0.859 123 S HN 0.497 nan 8.310 nan 0.000 0.453 124 A N 1.617 123.909 122.820 -0.880 0.000 1.902 124 A HA 0.058 4.378 4.320 0.000 0.000 0.217 124 A C 2.345 179.782 177.584 -0.245 0.000 1.181 124 A CA 1.814 53.436 52.037 -0.692 0.000 0.623 124 A CB -1.129 17.697 19.000 -0.290 0.000 0.818 124 A HN 0.514 nan 8.150 nan 0.000 0.443 125 A N -0.091 122.646 122.820 -0.139 0.000 1.858 125 A HA 0.140 4.460 4.320 0.000 0.000 0.216 125 A C 2.555 180.153 177.584 0.024 0.000 1.190 125 A CA 2.291 54.344 52.037 0.026 0.000 0.617 125 A CB -1.185 17.795 19.000 -0.035 0.000 0.827 125 A HN 1.118 nan 8.150 nan 0.000 0.443 126 A N -0.607 122.159 122.820 -0.090 0.000 1.883 126 A HA -0.055 4.265 4.320 0.000 0.000 0.217 126 A C 2.254 179.770 177.584 -0.115 0.000 1.186 126 A CA 2.145 54.126 52.037 -0.092 0.000 0.624 126 A CB -0.993 17.925 19.000 -0.137 0.000 0.822 126 A HN 0.467 nan 8.150 nan 0.000 0.444 127 V N -0.307 119.506 119.914 -0.167 0.000 2.346 127 V HA -0.236 3.884 4.120 0.000 0.000 0.244 127 V C 2.465 178.483 176.094 -0.126 0.000 1.037 127 V CA 2.036 64.251 62.300 -0.141 0.000 1.029 127 V CB -0.914 30.839 31.823 -0.117 0.000 0.663 127 V HN 0.651 nan 8.190 nan 0.000 0.454 128 Q N -1.705 118.028 119.800 -0.111 0.000 2.331 128 Q HA 0.011 4.352 4.340 0.000 0.000 0.203 128 Q C 1.190 176.951 176.000 -0.398 0.000 0.944 128 Q CA 1.120 56.796 55.803 -0.212 0.000 0.892 128 Q CB 0.189 28.823 28.738 -0.175 0.000 0.983 128 Q HN 0.754 nan 8.270 nan 0.000 0.482 129 Y N -1.387 118.925 120.300 0.020 0.000 2.563 129 Y HA 0.228 4.779 4.550 0.000 0.000 0.250 129 Y C 0.599 176.635 175.900 0.228 0.000 1.126 129 Y CA -0.296 57.886 58.100 0.136 0.000 1.231 129 Y CB 1.257 39.789 38.460 0.120 0.000 1.288 129 Y HN -0.170 nan 8.280 nan 0.000 0.537 130 S N 1.693 117.489 115.700 0.159 0.000 3.641 130 S HA -0.226 4.245 4.470 0.000 0.000 0.346 130 S C -0.132 174.612 174.600 0.240 0.000 1.074 130 S CA 0.624 58.867 58.200 0.073 0.000 1.026 130 S CB -1.228 61.931 63.200 -0.069 0.000 0.908 130 S HN 0.573 nan 8.310 nan 0.000 0.479 131 D N 0.839 121.381 120.400 0.236 0.000 2.412 131 D HA 0.083 4.723 4.640 0.000 0.000 0.257 131 D C 1.334 177.724 176.300 0.149 0.000 1.217 131 D CA -0.083 54.047 54.000 0.216 0.000 0.897 131 D CB 0.358 41.213 40.800 0.092 0.000 1.132 131 D HN 0.404 nan 8.370 nan 0.000 0.493 132 N N 3.268 122.089 118.700 0.202 0.000 2.135 132 N HA -0.128 4.612 4.740 0.000 0.000 0.186 132 N C 1.608 177.192 175.510 0.125 0.000 1.027 132 N CA 1.151 54.309 53.050 0.180 0.000 0.849 132 N CB -0.323 38.291 38.487 0.212 0.000 1.002 132 N HN 0.556 nan 8.380 nan 0.000 0.425 133 A N 1.313 124.163 122.820 0.050 0.000 1.883 133 A HA -0.063 4.257 4.320 0.000 0.000 0.217 133 A C 2.396 179.944 177.584 -0.059 0.000 1.186 133 A CA 2.182 54.198 52.037 -0.035 0.000 0.624 133 A CB -0.951 17.959 19.000 -0.151 0.000 0.822 133 A HN 0.327 nan 8.150 nan 0.000 0.444 134 A N -0.232 122.545 122.820 -0.072 0.000 1.908 134 A HA 0.106 4.427 4.320 0.000 0.000 0.218 134 A C 2.526 180.116 177.584 0.009 0.000 1.181 134 A CA 2.348 54.344 52.037 -0.070 0.000 0.627 134 A CB -1.073 17.886 19.000 -0.069 0.000 0.818 134 A HN 1.123 nan 8.150 nan 0.000 0.445 135 A N 0.207 123.064 122.820 0.063 0.000 1.877 135 A HA -0.199 4.122 4.320 0.000 0.000 0.216 135 A C 1.912 179.650 177.584 0.257 0.000 1.186 135 A CA 1.817 53.938 52.037 0.140 0.000 0.620 135 A CB -0.631 18.468 19.000 0.165 0.000 0.822 135 A HN 0.544 nan 8.150 nan 0.000 0.443 136 N N 0.042 118.917 118.700 0.291 0.000 2.244 136 N HA -0.053 4.688 4.740 0.000 0.000 0.183 136 N C 1.608 177.335 175.510 0.362 0.000 1.016 136 N CA 1.074 54.384 53.050 0.434 0.000 0.866 136 N CB -0.453 38.256 38.487 0.371 0.000 0.980 136 N HN 0.511 nan 8.380 nan 0.000 0.430 137 L N 0.387 121.719 121.223 0.182 0.000 2.056 137 L HA -0.055 4.285 4.340 0.000 0.000 0.207 137 L C 2.134 179.091 176.870 0.145 0.000 1.078 137 L CA 0.722 55.645 54.840 0.138 0.000 0.749 137 L CB -0.324 41.761 42.059 0.044 0.000 0.901 137 L HN 0.105 nan 8.230 nan 0.000 0.433 138 L N -0.811 120.481 121.223 0.115 0.000 2.056 138 L HA -0.213 4.127 4.340 0.000 0.000 0.207 138 L C 2.508 179.436 176.870 0.098 0.000 1.078 138 L CA 1.006 55.896 54.840 0.083 0.000 0.749 138 L CB -0.438 41.647 42.059 0.043 0.000 0.901 138 L HN 0.251 nan 8.230 nan 0.000 0.433 139 L N 0.107 121.409 121.223 0.133 0.000 2.042 139 L HA -0.277 4.063 4.340 0.000 0.000 0.210 139 L C 2.790 179.689 176.870 0.048 0.000 1.076 139 L CA 1.523 56.374 54.840 0.019 0.000 0.749 139 L CB -0.453 41.524 42.059 -0.137 0.000 0.893 139 L HN 0.305 nan 8.230 nan 0.000 0.432 140 K N -0.190 120.384 120.400 0.290 0.000 2.097 140 K HA -0.190 4.130 4.320 0.000 0.000 0.206 140 K C 1.842 178.548 176.600 0.177 0.000 1.049 140 K CA 1.189 57.688 56.287 0.353 0.000 0.933 140 K CB 0.133 32.848 32.500 0.359 0.000 0.717 140 K HN 0.229 nan 8.250 nan 0.000 0.442 141 E N 0.359 120.635 120.200 0.127 0.000 2.347 141 E HA -0.110 4.240 4.350 0.000 0.000 0.196 141 E C 1.394 178.028 176.600 0.056 0.000 1.008 141 E CA 0.597 57.047 56.400 0.083 0.000 0.852 141 E CB 0.179 29.920 29.700 0.068 0.000 0.783 141 E HN 0.209 nan 8.360 nan 0.000 0.505 142 L N -0.869 120.379 121.223 0.042 0.000 2.640 142 L HA 0.256 4.597 4.340 0.000 0.000 0.230 142 L C 1.169 178.048 176.870 0.015 0.000 1.123 142 L CA 0.704 55.553 54.840 0.015 0.000 0.900 142 L CB 0.470 42.521 42.059 -0.013 0.000 1.146 142 L HN 0.188 nan 8.230 nan 0.000 0.484 143 G N -1.554 107.262 108.800 0.027 0.000 2.141 143 G HA2 0.127 4.087 3.960 0.000 0.000 0.164 143 G HA3 0.127 4.087 3.960 0.000 0.000 0.164 143 G C 0.768 175.647 174.900 -0.035 0.000 1.009 143 G CA -0.066 45.049 45.100 0.025 0.000 0.677 143 G HN 0.789 nan 8.290 nan 0.000 0.508 144 G N -0.605 108.116 108.800 -0.131 0.000 2.697 144 G HA2 0.018 3.978 3.960 0.000 0.000 0.240 144 G HA3 0.018 3.978 3.960 0.000 0.000 0.240 144 G C -0.755 173.839 174.900 -0.510 0.000 1.346 144 G CA 0.375 45.161 45.100 -0.524 0.000 0.887 144 G HN 0.603 nan 8.290 nan 0.000 0.569 145 P HA -0.038 nan 4.420 nan 0.000 0.216 145 P C 2.325 179.506 177.300 -0.198 0.000 1.153 145 P CA 3.148 65.974 63.100 -0.456 0.000 0.858 145 P CB -0.194 31.188 31.700 -0.530 0.000 0.789 146 A N -0.282 122.444 122.820 -0.156 0.000 1.940 146 A HA -0.114 4.207 4.320 0.000 0.000 0.219 146 A C 2.476 180.054 177.584 -0.011 0.000 1.176 146 A CA 2.116 54.118 52.037 -0.060 0.000 0.631 146 A CB -1.878 17.099 19.000 -0.037 0.000 0.814 146 A HN 0.293 nan 8.150 nan 0.000 0.446 147 G N -0.523 108.262 108.800 -0.025 0.000 2.422 147 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 147 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 147 G C 1.442 176.383 174.900 0.069 0.000 1.140 147 G CA 1.146 46.258 45.100 0.019 0.000 0.775 147 G HN 0.486 nan 8.290 nan 0.000 0.545 148 L N 0.894 122.157 121.223 0.068 0.000 2.072 148 L HA 0.104 4.444 4.340 0.000 0.000 0.205 148 L C 2.768 179.810 176.870 0.285 0.000 1.079 148 L CA 2.279 57.218 54.840 0.166 0.000 0.752 148 L CB -0.981 41.190 42.059 0.186 0.000 0.906 148 L HN 0.129 nan 8.230 nan 0.000 0.436 149 T N 0.069 114.811 114.554 0.313 0.000 2.788 149 T HA -0.139 4.212 4.350 0.000 0.000 0.268 149 T C 1.906 176.718 174.700 0.187 0.000 1.044 149 T CA 1.264 63.596 62.100 0.388 0.000 1.139 149 T CB -0.456 68.500 68.868 0.146 0.000 0.867 149 T HN 0.519 nan 8.240 nan 0.000 0.454 150 A N 1.087 123.978 122.820 0.117 0.000 1.898 150 A HA 0.000 4.320 4.320 0.000 0.000 0.216 150 A C 1.988 179.598 177.584 0.043 0.000 1.181 150 A CA 1.240 53.314 52.037 0.062 0.000 0.620 150 A CB -0.916 18.118 19.000 0.056 0.000 0.819 150 A HN 0.523 nan 8.150 nan 0.000 0.442 151 F N 0.178 120.106 119.950 -0.037 0.000 2.171 151 F HA -0.174 4.353 4.527 0.001 0.000 0.300 151 F C 2.087 177.809 175.800 -0.130 0.000 1.090 151 F CA 1.830 59.785 58.000 -0.074 0.000 1.293 151 F CB -0.150 38.804 39.000 -0.077 0.000 1.013 151 F HN 0.089 nan 8.300 nan 0.000 0.486 152 M N 0.085 119.498 119.600 -0.312 0.000 2.254 152 M HA -0.076 4.404 4.480 0.000 0.000 0.265 152 M C 2.054 178.145 176.300 -0.349 0.000 1.066 152 M CA 1.182 56.186 55.300 -0.494 0.000 1.123 152 M CB -1.057 31.204 32.600 -0.564 0.000 1.388 152 M HN 0.112 nan 8.290 nan 0.000 0.425 153 R N 0.213 120.600 120.500 -0.189 0.000 2.189 153 R HA -0.017 4.323 4.340 0.000 0.000 0.218 153 R C 2.285 178.474 176.300 -0.184 0.000 1.074 153 R CA 1.437 57.454 56.100 -0.139 0.000 0.991 153 R CB -0.857 29.403 30.300 -0.067 0.000 0.883 153 R HN 0.532 nan 8.270 nan 0.000 0.457 154 S N 0.981 116.524 115.700 -0.263 0.000 2.428 154 S HA -0.055 4.415 4.470 0.000 0.000 0.230 154 S C 1.877 176.301 174.600 -0.294 0.000 1.014 154 S CA 0.695 58.742 58.200 -0.255 0.000 0.957 154 S CB -0.332 62.709 63.200 -0.266 0.000 0.784 154 S HN 0.483 nan 8.310 nan 0.000 0.499 155 I N -2.686 117.639 120.570 -0.408 0.000 3.875 155 I HA 0.585 4.755 4.170 0.000 0.000 0.329 155 I C 1.261 177.244 176.117 -0.223 0.000 1.295 155 I CA 0.111 61.217 61.300 -0.323 0.000 1.129 155 I CB -0.321 37.439 38.000 -0.400 0.000 1.008 155 I HN 0.375 nan 8.210 nan 0.000 0.413 156 G N 1.495 110.175 108.800 -0.201 0.000 2.134 156 G HA2 -0.241 3.720 3.960 0.000 0.000 0.209 156 G HA3 -0.241 3.720 3.960 0.000 0.000 0.209 156 G C -0.334 174.479 174.900 -0.145 0.000 0.993 156 G CA 0.125 45.138 45.100 -0.146 0.000 0.669 156 G HN 0.553 nan 8.290 nan 0.000 0.519 157 D N 1.049 121.342 120.400 -0.179 0.000 2.359 157 D HA 0.511 5.151 4.640 0.000 0.000 0.230 157 D C 1.601 177.847 176.300 -0.090 0.000 1.118 157 D CA 0.475 54.382 54.000 -0.155 0.000 0.844 157 D CB 0.967 41.627 40.800 -0.233 0.000 1.059 157 D HN 0.248 nan 8.370 nan 0.000 0.493 158 T N -0.464 114.046 114.554 -0.072 0.000 3.054 158 T HA 0.056 4.406 4.350 0.000 0.000 0.255 158 T C 1.306 175.980 174.700 -0.043 0.000 1.035 158 T CA 0.082 62.152 62.100 -0.051 0.000 0.941 158 T CB 0.267 69.100 68.868 -0.059 0.000 1.026 158 T HN 0.217 nan 8.240 nan 0.000 0.533 159 T N 1.162 115.690 114.554 -0.043 0.000 2.901 159 T HA 0.242 4.592 4.350 0.000 0.000 0.252 159 T C 0.367 175.048 174.700 -0.031 0.000 1.035 159 T CA -0.307 61.763 62.100 -0.051 0.000 1.142 159 T CB -0.516 68.311 68.868 -0.070 0.000 0.869 159 T HN 0.453 nan 8.240 nan 0.000 0.442 160 F N 4.980 124.841 119.950 -0.149 0.000 2.623 160 F HA 0.124 4.651 4.527 0.000 0.000 0.386 160 F C 0.626 176.366 175.800 -0.100 0.000 1.068 160 F CA -0.357 57.559 58.000 -0.140 0.000 1.265 160 F CB 0.283 39.157 39.000 -0.211 0.000 1.026 160 F HN 0.104 nan 8.300 nan 0.000 0.568 161 R N 6.196 126.152 120.500 -0.906 0.000 2.518 161 R HA 0.576 4.916 4.340 0.000 0.000 0.287 161 R C -2.533 173.306 176.300 -0.770 0.000 1.135 161 R CA -1.096 54.606 56.100 -0.663 0.000 0.967 161 R CB 0.911 31.027 30.300 -0.307 0.000 1.212 161 R HN 0.652 nan 8.270 nan 0.000 0.422 162 L N 3.212 124.032 121.223 -0.671 0.000 2.298 162 L HA 0.458 4.799 4.340 0.000 0.000 0.284 162 L C -0.670 176.015 176.870 -0.308 0.000 1.013 162 L CA 0.134 54.688 54.840 -0.477 0.000 0.824 162 L CB 1.821 43.645 42.059 -0.391 0.000 1.221 162 L HN 0.790 nan 8.230 nan 0.000 0.418 163 D N 2.368 122.616 120.400 -0.253 0.000 2.394 163 D HA 0.193 4.834 4.640 0.000 0.000 0.226 163 D C 0.292 176.507 176.300 -0.142 0.000 0.990 163 D CA 0.529 54.429 54.000 -0.167 0.000 0.902 163 D CB 0.399 41.130 40.800 -0.115 0.000 1.038 163 D HN 0.398 nan 8.370 nan 0.000 0.499 164 R N -0.687 119.726 120.500 -0.144 0.000 2.893 164 R HA 0.527 4.868 4.340 0.000 0.000 0.245 164 R C -0.946 175.287 176.300 -0.112 0.000 1.192 164 R CA -0.896 55.193 56.100 -0.020 0.000 1.077 164 R CB 1.062 31.393 30.300 0.052 0.000 1.253 164 R HN -0.023 nan 8.270 nan 0.000 0.505 165 W N 0.059 121.305 121.300 -0.092 0.000 2.568 165 W HA 0.333 4.993 4.660 0.000 0.000 0.396 165 W C 0.217 176.724 176.519 -0.021 0.000 1.554 165 W CA -0.508 56.791 57.345 -0.076 0.000 1.605 165 W CB 0.299 29.753 29.460 -0.009 0.000 1.543 165 W HN 0.124 nan 8.180 nan 0.000 0.692 166 E N 1.072 121.481 120.200 0.350 0.000 2.313 166 E HA 0.174 4.525 4.350 0.000 0.000 0.276 166 E C -0.052 176.677 176.600 0.216 0.000 1.031 166 E CA -0.215 56.354 56.400 0.283 0.000 0.857 166 E CB 1.201 31.105 29.700 0.340 0.000 1.040 166 E HN 0.267 nan 8.360 nan 0.000 0.408 167 L N 2.702 124.022 121.223 0.160 0.000 2.818 167 L HA 0.129 4.469 4.340 0.000 0.000 0.243 167 L C 1.337 178.282 176.870 0.125 0.000 1.185 167 L CA 0.222 55.154 54.840 0.154 0.000 0.988 167 L CB -0.135 42.004 42.059 0.134 0.000 1.292 167 L HN 0.320 nan 8.230 nan 0.000 0.519 168 E N 0.622 120.894 120.200 0.120 0.000 2.150 168 E HA -0.157 4.193 4.350 0.000 0.000 0.193 168 E C 2.022 178.669 176.600 0.078 0.000 0.985 168 E CA 0.976 57.432 56.400 0.094 0.000 0.814 168 E CB -0.318 29.437 29.700 0.092 0.000 0.752 168 E HN 0.516 nan 8.360 nan 0.000 0.466 169 L N -0.420 120.847 121.223 0.074 0.000 2.450 169 L HA -0.039 4.302 4.340 0.000 0.000 0.224 169 L C 0.982 177.889 176.870 0.062 0.000 1.149 169 L CA 1.404 56.264 54.840 0.033 0.000 0.816 169 L CB -0.542 41.500 42.059 -0.028 0.000 0.932 169 L HN -0.017 nan 8.230 nan 0.000 0.449 170 N N 0.353 119.106 118.700 0.089 0.000 2.370 170 N HA -0.019 4.721 4.740 0.000 0.000 0.198 170 N C 1.712 177.283 175.510 0.101 0.000 1.156 170 N CA 0.816 53.926 53.050 0.099 0.000 0.839 170 N CB 0.095 38.645 38.487 0.105 0.000 0.989 170 N HN 0.700 nan 8.380 nan 0.000 0.468 171 S N 1.247 116.994 115.700 0.079 0.000 2.374 171 S HA -0.154 4.316 4.470 0.000 0.000 0.227 171 S C 1.375 176.018 174.600 0.072 0.000 1.037 171 S CA 0.873 59.124 58.200 0.084 0.000 1.024 171 S CB -0.416 62.810 63.200 0.044 0.000 0.861 171 S HN 0.375 nan 8.310 nan 0.000 0.456 172 A N 0.678 123.503 122.820 0.008 0.000 2.640 172 A HA -0.161 4.159 4.320 0.000 0.000 0.300 172 A C 0.209 177.542 177.584 -0.418 0.000 1.499 172 A CA 0.862 52.858 52.037 -0.068 0.000 0.759 172 A CB -2.538 16.514 19.000 0.087 0.000 1.048 172 A HN 0.672 nan 8.150 nan 0.000 0.450 173 I N 0.517 120.853 120.570 -0.390 0.000 2.396 173 I HA 0.203 4.373 4.170 0.000 0.000 0.289 173 I C -1.780 174.075 176.117 -0.436 0.000 1.056 173 I CA -2.023 58.936 61.300 -0.567 0.000 1.365 173 I CB 0.777 38.631 38.000 -0.243 0.000 1.407 173 I HN 0.128 nan 8.210 nan 0.000 0.509 174 P HA -0.014 nan 4.420 nan 0.000 0.262 174 P C 0.818 178.017 177.300 -0.168 0.000 1.182 174 P CA 0.810 63.758 63.100 -0.252 0.000 0.761 174 P CB 0.520 32.126 31.700 -0.157 0.000 0.795 175 G N 1.970 110.682 108.800 -0.146 0.000 2.199 175 G HA2 -0.224 3.737 3.960 0.000 0.000 0.254 175 G HA3 -0.224 3.737 3.960 0.000 0.000 0.254 175 G C 0.131 174.966 174.900 -0.109 0.000 0.982 175 G CA -0.031 45.000 45.100 -0.115 0.000 0.632 175 G HN 0.628 nan 8.290 nan 0.000 0.529 176 D N 0.758 121.085 120.400 -0.123 0.000 2.295 176 D HA 0.652 5.293 4.640 0.000 0.000 0.248 176 D C 1.257 177.498 176.300 -0.098 0.000 1.154 176 D CA 0.406 54.344 54.000 -0.102 0.000 0.857 176 D CB 1.013 41.750 40.800 -0.105 0.000 1.117 176 D HN 0.394 nan 8.370 nan 0.000 0.468 177 A N 5.058 127.824 122.820 -0.089 0.000 2.218 177 A HA 0.043 4.364 4.320 0.000 0.000 0.209 177 A C 1.166 178.692 177.584 -0.097 0.000 1.168 177 A CA 0.080 52.061 52.037 -0.092 0.000 0.804 177 A CB 0.049 18.996 19.000 -0.088 0.000 0.834 177 A HN 0.506 nan 8.150 nan 0.000 0.482 178 R N 1.415 121.861 120.500 -0.089 0.000 2.537 178 R HA 0.162 4.503 4.340 0.000 0.000 0.280 178 R C -0.661 175.576 176.300 -0.105 0.000 1.058 178 R CA 0.103 56.144 56.100 -0.098 0.000 1.057 178 R CB 0.082 30.337 30.300 -0.075 0.000 0.973 178 R HN 0.329 nan 8.270 nan 0.000 0.438 179 D N 1.122 121.429 120.400 -0.155 0.000 2.746 179 D HA -0.149 4.491 4.640 0.000 0.000 0.241 179 D C -0.285 175.955 176.300 -0.101 0.000 1.140 179 D CA 1.685 55.586 54.000 -0.166 0.000 0.707 179 D CB -0.797 39.939 40.800 -0.107 0.000 1.034 179 D HN 0.769 nan 8.370 nan 0.000 0.423 180 T N -3.925 110.544 114.554 -0.142 0.000 2.778 180 T HA 0.798 5.148 4.350 0.000 0.000 0.293 180 T C -0.217 174.423 174.700 -0.100 0.000 1.144 180 T CA -0.342 61.723 62.100 -0.059 0.000 1.010 180 T CB 3.313 72.155 68.868 -0.044 0.000 1.325 180 T HN 0.141 nan 8.240 nan 0.000 0.515 181 S N -0.750 114.926 115.700 -0.039 0.000 2.671 181 S HA 0.705 5.175 4.470 0.000 0.000 0.270 181 S C -1.661 172.893 174.600 -0.077 0.000 1.166 181 S CA -0.188 57.973 58.200 -0.065 0.000 0.868 181 S CB 0.724 63.912 63.200 -0.020 0.000 1.190 181 S HN 1.682 nan 8.310 nan 0.000 0.494 182 S N 0.931 116.556 115.700 -0.124 0.000 2.566 182 S HA 0.671 5.141 4.470 0.000 0.000 0.298 182 S C -2.311 172.131 174.600 -0.262 0.000 1.083 182 S CA -1.271 56.860 58.200 -0.115 0.000 0.978 182 S CB 1.689 64.843 63.200 -0.077 0.000 1.073 182 S HN 0.505 nan 8.310 nan 0.000 0.491 183 P HA -0.153 nan 4.420 nan 0.000 0.218 183 P C 1.398 178.662 177.300 -0.060 0.000 1.148 183 P CA 1.023 64.014 63.100 -0.182 0.000 0.822 183 P CB 0.065 31.743 31.700 -0.037 0.000 0.784 184 R N 0.473 120.852 120.500 -0.201 0.000 2.070 184 R HA -0.080 4.260 4.340 0.000 0.000 0.233 184 R C 2.337 178.460 176.300 -0.295 0.000 1.137 184 R CA 1.837 57.622 56.100 -0.524 0.000 0.945 184 R CB -1.007 28.858 30.300 -0.725 0.000 0.845 184 R HN 0.040 nan 8.270 nan 0.000 0.430 185 A N 0.220 122.910 122.820 -0.216 0.000 1.902 185 A HA -0.098 4.223 4.320 0.000 0.000 0.217 185 A C 2.293 179.797 177.584 -0.133 0.000 1.181 185 A CA 1.655 53.594 52.037 -0.164 0.000 0.623 185 A CB -0.606 18.310 19.000 -0.140 0.000 0.818 185 A HN 0.243 nan 8.150 nan 0.000 0.443 186 V N -0.347 119.510 119.914 -0.096 0.000 2.261 186 V HA -0.245 3.875 4.120 0.000 0.000 0.246 186 V C 2.767 178.904 176.094 0.072 0.000 1.047 186 V CA 2.563 64.866 62.300 0.005 0.000 1.015 186 V CB -1.307 30.561 31.823 0.074 0.000 0.642 186 V HN 0.603 nan 8.190 nan 0.000 0.446 187 T N -0.417 114.198 114.554 0.101 0.000 2.746 187 T HA -0.203 4.147 4.350 0.000 0.000 0.267 187 T C 1.788 176.565 174.700 0.129 0.000 1.039 187 T CA 1.709 63.908 62.100 0.165 0.000 1.142 187 T CB -0.264 68.814 68.868 0.350 0.000 0.866 187 T HN 0.609 nan 8.240 nan 0.000 0.444 188 E N 0.945 121.192 120.200 0.077 0.000 2.077 188 E HA -0.080 4.271 4.350 0.000 0.000 0.193 188 E C 2.554 179.162 176.600 0.013 0.000 0.989 188 E CA 1.271 57.693 56.400 0.037 0.000 0.800 188 E CB -0.124 29.553 29.700 -0.038 0.000 0.746 188 E HN 0.345 nan 8.360 nan 0.000 0.452 189 S N 0.986 116.670 115.700 -0.027 0.000 2.406 189 S HA -0.088 4.382 4.470 0.000 0.000 0.228 189 S C 1.886 176.583 174.600 0.161 0.000 1.020 189 S CA 0.355 58.532 58.200 -0.037 0.000 0.965 189 S CB -0.105 62.926 63.200 -0.282 0.000 0.798 189 S HN 0.116 nan 8.310 nan 0.000 0.488 190 L N 2.203 123.570 121.223 0.240 0.000 2.046 190 L HA -0.101 4.240 4.340 0.000 0.000 0.208 190 L C 2.406 179.395 176.870 0.198 0.000 1.077 190 L CA 1.849 56.851 54.840 0.270 0.000 0.747 190 L CB -0.790 41.325 42.059 0.094 0.000 0.896 190 L HN 0.334 nan 8.230 nan 0.000 0.432 191 Q N -0.524 119.349 119.800 0.121 0.000 2.084 191 Q HA -0.252 4.088 4.340 0.000 0.000 0.202 191 Q C 2.146 178.205 176.000 0.099 0.000 0.978 191 Q CA 1.878 57.732 55.803 0.085 0.000 0.844 191 Q CB -0.087 28.684 28.738 0.054 0.000 0.898 191 Q HN 0.529 nan 8.270 nan 0.000 0.426 192 K N 0.050 120.502 120.400 0.087 0.000 2.103 192 K HA -0.142 4.179 4.320 0.000 0.000 0.207 192 K C 2.084 178.750 176.600 0.110 0.000 1.048 192 K CA 1.445 57.771 56.287 0.066 0.000 0.930 192 K CB -0.071 32.439 32.500 0.016 0.000 0.716 192 K HN 0.277 nan 8.250 nan 0.000 0.444 193 L N 0.166 121.499 121.223 0.185 0.000 2.162 193 L HA -0.070 4.270 4.340 0.000 0.000 0.205 193 L C 2.463 179.554 176.870 0.369 0.000 1.086 193 L CA 1.218 56.212 54.840 0.257 0.000 0.778 193 L CB -0.384 41.866 42.059 0.319 0.000 0.928 193 L HN 0.301 nan 8.230 nan 0.000 0.446 194 T N -3.937 110.825 114.554 0.346 0.000 3.044 194 T HA 0.218 4.568 4.350 0.000 0.000 0.250 194 T C 1.392 176.225 174.700 0.220 0.000 1.081 194 T CA 0.187 62.468 62.100 0.301 0.000 1.040 194 T CB 0.299 69.294 68.868 0.212 0.000 0.962 194 T HN 0.196 nan 8.240 nan 0.000 0.506 195 L N -0.723 120.596 121.223 0.160 0.000 3.066 195 L HA 0.474 4.814 4.340 0.000 0.000 0.272 195 L C 1.801 178.724 176.870 0.089 0.000 1.101 195 L CA -0.086 54.827 54.840 0.123 0.000 1.022 195 L CB -0.152 41.954 42.059 0.078 0.000 1.600 195 L HN 0.338 nan 8.230 nan 0.000 0.559 196 G N 0.359 109.208 108.800 0.083 0.000 2.624 196 G HA2 0.182 4.142 3.960 0.000 0.000 0.217 196 G HA3 0.182 4.142 3.960 0.000 0.000 0.217 196 G C 0.663 175.596 174.900 0.054 0.000 1.506 196 G CA 0.591 45.725 45.100 0.057 0.000 1.072 196 G HN 0.188 nan 8.290 nan 0.000 0.568 197 S N -1.332 114.390 115.700 0.036 0.000 2.664 197 S HA 0.474 4.945 4.470 0.000 0.000 0.245 197 S C 1.626 176.242 174.600 0.026 0.000 1.019 197 S CA 0.669 58.888 58.200 0.031 0.000 0.996 197 S CB 0.830 64.041 63.200 0.018 0.000 0.878 197 S HN 0.829 nan 8.310 nan 0.000 0.493 198 A N 1.757 124.597 122.820 0.033 0.000 1.940 198 A HA 0.258 4.578 4.320 0.000 0.000 0.219 198 A C 0.842 178.458 177.584 0.053 0.000 1.176 198 A CA 0.902 52.952 52.037 0.023 0.000 0.631 198 A CB -0.352 18.664 19.000 0.027 0.000 0.814 198 A HN 0.618 nan 8.150 nan 0.000 0.446 199 L N -1.935 119.326 121.223 0.064 0.000 2.319 199 L HA 0.651 4.992 4.340 0.000 0.000 0.267 199 L C 0.507 177.403 176.870 0.043 0.000 1.011 199 L CA -0.955 53.919 54.840 0.057 0.000 0.818 199 L CB 1.741 43.831 42.059 0.051 0.000 1.316 199 L HN 0.210 nan 8.230 nan 0.000 0.432 200 A N 0.772 123.610 122.820 0.030 0.000 2.406 200 A HA 0.452 4.772 4.320 0.000 0.000 0.243 200 A C 1.244 178.839 177.584 0.019 0.000 1.082 200 A CA 0.511 52.560 52.037 0.020 0.000 0.786 200 A CB 0.405 19.412 19.000 0.011 0.000 1.029 200 A HN 0.967 nan 8.150 nan 0.000 0.495 201 A N 1.644 124.472 122.820 0.014 0.000 1.903 201 A HA -0.111 4.209 4.320 0.000 0.000 0.219 201 A C -0.175 177.407 177.584 -0.003 0.000 1.191 201 A CA 2.355 54.398 52.037 0.011 0.000 0.638 201 A CB -1.844 17.158 19.000 0.004 0.000 0.823 201 A HN 0.654 nan 8.150 nan 0.000 0.451 202 P HA -0.100 nan 4.420 nan 0.000 0.215 202 P C 1.333 178.600 177.300 -0.055 0.000 1.157 202 P CA 1.315 64.392 63.100 -0.038 0.000 0.859 202 P CB -0.078 31.601 31.700 -0.035 0.000 0.786 203 Q N -0.753 119.024 119.800 -0.039 0.000 2.124 203 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 203 Q C 2.276 178.269 176.000 -0.010 0.000 0.977 203 Q CA 1.387 57.160 55.803 -0.051 0.000 0.850 203 Q CB -0.754 27.969 28.738 -0.025 0.000 0.901 203 Q HN 0.148 nan 8.270 nan 0.000 0.429 204 R N -0.200 120.320 120.500 0.034 0.000 2.115 204 R HA -0.169 4.171 4.340 0.000 0.000 0.230 204 R C 1.983 178.338 176.300 0.091 0.000 1.111 204 R CA 1.234 57.399 56.100 0.109 0.000 0.976 204 R CB 0.095 30.456 30.300 0.101 0.000 0.870 204 R HN 0.142 nan 8.270 nan 0.000 0.445 205 Q N 0.192 119.992 119.800 0.001 0.000 2.187 205 Q HA -0.153 4.187 4.340 0.000 0.000 0.199 205 Q C 1.807 177.734 176.000 -0.122 0.000 0.957 205 Q CA 1.569 57.342 55.803 -0.051 0.000 0.857 205 Q CB 0.005 28.698 28.738 -0.075 0.000 0.929 205 Q HN 0.236 nan 8.270 nan 0.000 0.453 206 Q N -0.779 118.907 119.800 -0.190 0.000 2.079 206 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 206 Q C 1.659 177.394 176.000 -0.441 0.000 0.974 206 Q CA 1.479 57.017 55.803 -0.442 0.000 0.840 206 Q CB -0.727 27.664 28.738 -0.578 0.000 0.898 206 Q HN 0.428 nan 8.270 nan 0.000 0.430 207 F N -0.102 119.665 119.950 -0.306 0.000 2.095 207 F HA -0.183 4.344 4.527 0.000 0.000 0.298 207 F C 1.955 177.785 175.800 0.050 0.000 1.104 207 F CA 1.367 59.346 58.000 -0.034 0.000 1.232 207 F CB -0.777 38.263 39.000 0.066 0.000 0.987 207 F HN -0.002 nan 8.300 nan 0.000 0.475 208 V N 0.603 120.509 119.914 -0.012 0.000 2.343 208 V HA -0.301 3.819 4.120 0.000 0.000 0.247 208 V C 2.187 178.234 176.094 -0.077 0.000 1.051 208 V CA 2.251 64.513 62.300 -0.063 0.000 1.036 208 V CB -0.698 31.139 31.823 0.024 0.000 0.654 208 V HN 0.289 nan 8.190 nan 0.000 0.451 209 D N -1.197 119.133 120.400 -0.115 0.000 2.144 209 D HA -0.176 4.464 4.640 0.000 0.000 0.200 209 D C 1.998 178.322 176.300 0.040 0.000 0.978 209 D CA 1.082 55.024 54.000 -0.097 0.000 0.833 209 D CB -0.204 40.494 40.800 -0.170 0.000 0.961 209 D HN 0.503 nan 8.370 nan 0.000 0.470 210 W N 1.321 122.605 121.300 -0.027 0.000 2.381 210 W HA 0.018 4.678 4.660 0.000 0.000 0.301 210 W C 2.366 178.833 176.519 -0.087 0.000 1.205 210 W CA 0.197 57.527 57.345 -0.025 0.000 1.285 210 W CB -1.039 28.445 29.460 0.039 0.000 1.133 210 W HN 0.027 nan 8.180 nan 0.000 0.521 211 L N 0.167 121.431 121.223 0.068 0.000 2.093 211 L HA -0.201 4.139 4.340 0.000 0.000 0.208 211 L C 2.394 179.254 176.870 -0.017 0.000 1.085 211 L CA 1.332 56.135 54.840 -0.061 0.000 0.755 211 L CB -0.794 41.141 42.059 -0.207 0.000 0.904 211 L HN -0.099 nan 8.230 nan 0.000 0.435 212 K N -0.007 120.400 120.400 0.012 0.000 2.147 212 K HA -0.101 4.219 4.320 0.000 0.000 0.205 212 K C 1.899 178.499 176.600 0.000 0.000 1.049 212 K CA 1.232 57.530 56.287 0.018 0.000 0.936 212 K CB -0.343 32.147 32.500 -0.018 0.000 0.722 212 K HN 0.383 nan 8.250 nan 0.000 0.446 213 G N 1.238 110.047 108.800 0.014 0.000 2.920 213 G HA2 -0.138 3.822 3.960 0.000 0.000 0.208 213 G HA3 -0.138 3.822 3.960 0.000 0.000 0.208 213 G C 0.311 175.168 174.900 -0.072 0.000 1.159 213 G CA -0.332 44.768 45.100 -0.000 0.000 0.784 213 G HN 0.201 nan 8.290 nan 0.000 0.535 214 N N 0.905 119.550 118.700 -0.092 0.000 2.412 214 N HA 0.049 4.790 4.740 0.000 0.000 0.254 214 N C 1.534 176.922 175.510 -0.203 0.000 1.232 214 N CA 1.055 54.004 53.050 -0.169 0.000 0.880 214 N CB 0.972 39.364 38.487 -0.158 0.000 1.076 214 N HN 0.043 nan 8.380 nan 0.000 0.458 215 T N -1.980 112.392 114.554 -0.304 0.000 3.054 215 T HA 0.038 4.388 4.350 0.000 0.000 0.255 215 T C 1.139 175.737 174.700 -0.169 0.000 1.035 215 T CA 0.549 62.492 62.100 -0.262 0.000 0.941 215 T CB -0.449 68.174 68.868 -0.410 0.000 1.026 215 T HN 0.544 nan 8.240 nan 0.000 0.533 216 T N -2.231 112.225 114.554 -0.164 0.000 3.069 216 T HA 0.388 4.738 4.350 0.000 0.000 0.252 216 T C 1.554 176.178 174.700 -0.127 0.000 1.053 216 T CA 0.267 62.299 62.100 -0.114 0.000 0.964 216 T CB 0.123 68.917 68.868 -0.124 0.000 1.005 216 T HN 0.362 nan 8.240 nan 0.000 0.532 217 G N 1.051 109.760 108.800 -0.151 0.000 3.899 217 G HA2 0.172 4.133 3.960 0.000 0.000 0.293 217 G HA3 0.172 4.133 3.960 0.000 0.000 0.293 217 G C 0.881 175.688 174.900 -0.154 0.000 1.054 217 G CA -0.491 44.522 45.100 -0.145 0.000 0.846 217 G HN 0.290 nan 8.290 nan 0.000 0.525 218 N N 0.955 119.516 118.700 -0.233 0.000 2.289 218 N HA -0.075 4.665 4.740 0.000 0.000 0.184 218 N C 1.082 176.391 175.510 -0.334 0.000 1.016 218 N CA 0.849 53.709 53.050 -0.316 0.000 0.872 218 N CB -0.058 38.160 38.487 -0.448 0.000 0.973 218 N HN 0.398 nan 8.380 nan 0.000 0.433 219 H N -0.081 118.967 119.070 -0.036 0.000 2.529 219 H HA 0.262 4.818 4.556 0.000 0.000 0.277 219 H C 1.069 176.375 175.328 -0.037 0.000 1.004 219 H CA 0.029 56.059 56.048 -0.029 0.000 1.167 219 H CB 0.898 30.651 29.762 -0.016 0.000 1.445 219 H HN 0.221 nan 8.280 nan 0.000 0.554 220 R N -0.259 120.249 120.500 0.013 0.000 2.471 220 R HA 0.311 4.651 4.340 0.000 0.000 0.113 220 R C 1.887 178.167 176.300 -0.033 0.000 1.392 220 R CA -0.776 55.312 56.100 -0.019 0.000 1.211 220 R CB 0.150 30.412 30.300 -0.064 0.000 1.102 220 R HN -0.066 nan 8.270 nan 0.000 0.430 221 I N 1.682 122.222 120.570 -0.050 0.000 2.315 221 I HA -0.294 3.877 4.170 0.000 0.000 0.251 221 I C 2.435 178.538 176.117 -0.024 0.000 1.125 221 I CA 1.529 62.810 61.300 -0.031 0.000 1.392 221 I CB -0.386 37.598 38.000 -0.027 0.000 1.065 221 I HN 0.313 nan 8.210 nan 0.000 0.424 222 R N 0.750 121.227 120.500 -0.038 0.000 2.120 222 R HA -0.085 4.255 4.340 0.000 0.000 0.234 222 R C 2.375 178.650 176.300 -0.043 0.000 1.123 222 R CA 1.273 57.353 56.100 -0.034 0.000 0.975 222 R CB -0.371 29.896 30.300 -0.055 0.000 0.866 222 R HN 0.361 nan 8.270 nan 0.000 0.446 223 A N 0.753 123.548 122.820 -0.041 0.000 2.121 223 A HA 0.029 4.349 4.320 0.000 0.000 0.218 223 A C 1.957 179.518 177.584 -0.039 0.000 1.154 223 A CA 1.376 53.394 52.037 -0.031 0.000 0.679 223 A CB -0.171 18.833 19.000 0.006 0.000 0.795 223 A HN 0.350 nan 8.150 nan 0.000 0.458 224 A N -0.546 122.250 122.820 -0.041 0.000 2.345 224 A HA 0.486 4.806 4.320 0.000 0.000 0.225 224 A C 0.738 178.267 177.584 -0.092 0.000 1.243 224 A CA 0.635 52.641 52.037 -0.052 0.000 0.875 224 A CB -0.595 18.389 19.000 -0.027 0.000 0.929 224 A HN 1.062 nan 8.150 nan 0.000 0.502 225 V N -3.321 116.526 119.914 -0.112 0.000 3.001 225 V HA 0.729 4.849 4.120 0.000 0.000 0.314 225 V C -2.816 173.106 176.094 -0.286 0.000 1.099 225 V CA -2.293 59.878 62.300 -0.216 0.000 0.989 225 V CB 1.635 33.414 31.823 -0.073 0.000 1.040 225 V HN 0.146 nan 8.190 nan 0.000 0.434 226 P HA 0.332 nan 4.420 nan 0.000 0.274 226 P C 0.351 177.504 177.300 -0.245 0.000 1.260 226 P CA 0.152 62.987 63.100 -0.441 0.000 0.793 226 P CB 1.246 32.521 31.700 -0.708 0.000 1.048 227 A N -0.211 122.527 122.820 -0.137 0.000 2.238 227 A HA 0.022 4.342 4.320 0.000 0.000 0.210 227 A C 1.339 178.950 177.584 0.045 0.000 1.179 227 A CA 0.662 52.680 52.037 -0.031 0.000 0.827 227 A CB -0.771 18.213 19.000 -0.027 0.000 0.856 227 A HN 0.442 nan 8.150 nan 0.000 0.488 228 D N -1.373 119.068 120.400 0.068 0.000 2.347 228 D HA 0.009 4.649 4.640 0.000 0.000 0.213 228 D C -0.319 176.246 176.300 0.441 0.000 0.985 228 D CA 0.516 54.646 54.000 0.216 0.000 0.879 228 D CB 0.089 41.035 40.800 0.243 0.000 0.919 228 D HN 0.519 nan 8.370 nan 0.000 0.526 229 W N 1.484 122.813 121.300 0.048 0.000 2.335 229 W HA 0.633 5.293 4.660 0.000 0.000 0.307 229 W C 0.090 176.679 176.519 0.117 0.000 1.117 229 W CA -2.173 55.226 57.345 0.091 0.000 1.228 229 W CB 0.028 29.537 29.460 0.081 0.000 1.240 229 W HN -0.255 nan 8.180 nan 0.000 0.468 230 A N 3.384 126.414 122.820 0.351 0.000 2.488 230 A HA 0.553 4.873 4.320 0.000 0.000 0.249 230 A C -0.422 177.466 177.584 0.506 0.000 1.083 230 A CA -0.144 52.056 52.037 0.271 0.000 0.768 230 A CB 0.179 19.197 19.000 0.030 0.000 1.017 230 A HN 0.445 nan 8.150 nan 0.000 0.496 231 V N 1.533 121.655 119.914 0.347 0.000 2.914 231 V HA 0.840 4.960 4.120 0.000 0.000 0.314 231 V C 0.554 176.813 176.094 0.275 0.000 1.084 231 V CA -0.056 62.440 62.300 0.327 0.000 0.963 231 V CB 2.326 34.252 31.823 0.171 0.000 1.025 231 V HN 1.281 nan 8.190 nan 0.000 0.432 232 G N 1.984 110.931 108.800 0.244 0.000 2.719 232 G HA2 0.743 4.703 3.960 0.000 0.000 0.298 232 G HA3 0.743 4.703 3.960 0.000 0.000 0.298 232 G C -1.748 173.160 174.900 0.014 0.000 1.433 232 G CA -0.296 44.884 45.100 0.133 0.000 1.034 232 G HN 0.806 nan 8.290 nan 0.000 0.517 233 D N 0.086 120.446 120.400 -0.067 0.000 2.665 233 D HA 0.635 5.276 4.640 0.000 0.000 0.287 233 D C -1.457 174.679 176.300 -0.274 0.000 1.266 233 D CA -0.842 53.066 54.000 -0.154 0.000 0.830 233 D CB 2.520 43.230 40.800 -0.150 0.000 1.356 233 D HN 0.356 nan 8.370 nan 0.000 0.437 234 K N 0.449 120.538 120.400 -0.518 0.000 2.553 234 K HA 0.414 4.734 4.320 0.000 0.000 0.250 234 K C -0.905 175.277 176.600 -0.695 0.000 0.953 234 K CA -0.309 55.620 56.287 -0.596 0.000 0.800 234 K CB 1.569 33.661 32.500 -0.681 0.000 1.243 234 K HN 0.633 nan 8.250 nan 0.000 0.435 235 T N -0.192 114.101 114.554 -0.436 0.000 2.912 235 T HA 0.859 5.209 4.350 0.000 0.000 0.280 235 T C 0.254 174.764 174.700 -0.316 0.000 0.989 235 T CA -0.637 61.242 62.100 -0.367 0.000 0.995 235 T CB 1.571 70.274 68.868 -0.274 0.000 1.077 235 T HN 0.586 nan 8.240 nan 0.000 0.531 236 G N -0.149 108.478 108.800 -0.288 0.000 2.731 236 G HA2 0.578 4.538 3.960 0.000 0.000 0.298 236 G HA3 0.578 4.538 3.960 0.000 0.000 0.298 236 G C -1.261 173.499 174.900 -0.233 0.000 1.424 236 G CA -0.785 44.194 45.100 -0.201 0.000 1.029 236 G HN 0.853 nan 8.290 nan 0.000 0.518 237 T N 1.207 115.641 114.554 -0.199 0.000 3.293 237 T HA 0.202 4.552 4.350 0.000 0.000 0.320 237 T C 0.314 174.940 174.700 -0.124 0.000 0.995 237 T CA -0.376 61.566 62.100 -0.262 0.000 1.041 237 T CB 1.218 69.862 68.868 -0.374 0.000 1.058 237 T HN 0.552 nan 8.240 nan 0.000 0.453 238 c N 1.566 120.136 118.600 -0.050 0.000 2.533 238 c HA 0.410 4.980 4.570 0.000 0.000 0.272 238 c C 2.279 176.408 174.090 0.065 0.000 1.371 238 c CA 0.712 57.068 56.329 0.044 0.000 1.758 238 c CB -1.093 41.479 42.510 0.104 0.000 1.972 238 c HN 1.269 nan 8.230 nan 0.000 0.522 239 G N 0.560 109.395 108.800 0.058 0.000 2.162 239 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 239 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 239 G C 0.120 175.100 174.900 0.133 0.000 0.976 239 G CA 0.823 45.990 45.100 0.111 0.000 0.655 239 G HN 1.253 nan 8.290 nan 0.000 0.533 240 V N -5.565 114.449 119.914 0.166 0.000 3.087 240 V HA 0.758 4.879 4.120 0.000 0.000 0.306 240 V C 0.530 176.793 176.094 0.281 0.000 1.187 240 V CA -0.957 61.437 62.300 0.157 0.000 0.999 240 V CB 1.398 33.343 31.823 0.204 0.000 1.049 240 V HN 1.231 nan 8.190 nan 0.000 0.431 241 Y N 1.638 121.986 120.300 0.081 0.000 3.389 241 Y HA -0.105 4.445 4.550 0.000 0.000 0.213 241 Y C 1.743 177.722 175.900 0.132 0.000 1.272 241 Y CA 1.624 59.772 58.100 0.081 0.000 1.444 241 Y CB -1.450 37.057 38.460 0.078 0.000 1.445 241 Y HN 2.047 nan 8.280 nan 0.000 0.583 242 G N 0.080 109.014 108.800 0.223 0.000 2.380 242 G HA2 -0.336 3.624 3.960 0.000 0.000 0.298 242 G HA3 -0.336 3.624 3.960 0.000 0.000 0.298 242 G C 0.242 175.427 174.900 0.475 0.000 0.989 242 G CA 0.833 46.129 45.100 0.327 0.000 0.836 242 G HN 0.564 nan 8.290 nan 0.000 0.511 243 T N 0.460 115.227 114.554 0.355 0.000 2.780 243 T HA 0.700 5.050 4.350 0.000 0.000 0.294 243 T C 0.425 175.190 174.700 0.108 0.000 0.949 243 T CA 0.628 62.893 62.100 0.276 0.000 1.074 243 T CB 1.662 70.678 68.868 0.246 0.000 0.910 243 T HN 1.551 nan 8.240 nan 0.000 0.501 244 A N 3.943 126.783 122.820 0.034 0.000 2.566 244 A HA 0.830 5.150 4.320 0.000 0.000 0.290 244 A C -1.107 176.335 177.584 -0.237 0.000 1.071 244 A CA -1.179 50.748 52.037 -0.184 0.000 0.658 244 A CB 1.495 20.297 19.000 -0.329 0.000 1.285 244 A HN 0.920 nan 8.150 nan 0.000 0.427 245 N N -0.167 118.312 118.700 -0.369 0.000 3.339 245 N HA 0.695 5.435 4.740 0.000 0.000 0.275 245 N C -1.674 173.534 175.510 -0.505 0.000 1.514 245 N CA -0.176 52.505 53.050 -0.615 0.000 0.879 245 N CB 1.335 39.022 38.487 -1.335 0.000 1.557 245 N HN 0.733 nan 8.380 nan 0.000 0.524 246 D N -2.664 117.420 120.400 -0.527 0.000 2.751 246 D HA 0.410 5.050 4.640 0.000 0.000 0.236 246 D C -2.053 174.167 176.300 -0.132 0.000 1.196 246 D CA -0.363 53.429 54.000 -0.348 0.000 0.741 246 D CB 0.891 41.545 40.800 -0.244 0.000 1.474 246 D HN 0.615 nan 8.370 nan 0.000 0.452 247 Y N 0.446 120.717 120.300 -0.047 0.000 2.534 247 Y HA 0.963 5.513 4.550 0.000 0.000 0.345 247 Y C -1.174 174.708 175.900 -0.030 0.000 1.031 247 Y CA -1.065 57.055 58.100 0.033 0.000 1.022 247 Y CB 1.235 39.788 38.460 0.154 0.000 1.292 247 Y HN 0.600 nan 8.280 nan 0.000 0.459 248 A N 1.099 124.042 122.820 0.206 0.000 2.599 248 A HA 0.807 5.128 4.320 0.000 0.000 0.290 248 A C -2.216 175.362 177.584 -0.009 0.000 1.101 248 A CA -0.839 51.244 52.037 0.076 0.000 0.674 248 A CB 1.416 20.417 19.000 0.001 0.000 1.277 248 A HN 0.883 nan 8.150 nan 0.000 0.419 249 V N 0.931 120.773 119.914 -0.120 0.000 2.407 249 V HA 0.550 4.670 4.120 0.000 0.000 0.291 249 V C -0.587 175.159 176.094 -0.580 0.000 1.018 249 V CA -0.504 61.555 62.300 -0.402 0.000 0.842 249 V CB 1.246 32.757 31.823 -0.520 0.000 0.996 249 V HN 0.714 nan 8.190 nan 0.000 0.426 250 V N 3.454 123.051 119.914 -0.528 0.000 2.513 250 V HA 0.446 4.566 4.120 0.000 0.000 0.299 250 V C -0.628 175.159 176.094 -0.511 0.000 1.035 250 V CA -0.652 61.477 62.300 -0.286 0.000 0.889 250 V CB 2.267 34.105 31.823 0.024 0.000 0.988 250 V HN 0.863 nan 8.190 nan 0.000 0.440 251 W N 4.726 125.974 121.300 -0.086 0.000 2.296 251 W HA 0.359 5.019 4.660 0.001 0.000 0.333 251 W C -2.439 173.712 176.519 -0.612 0.000 0.931 251 W CA -1.889 55.311 57.345 -0.242 0.000 1.538 251 W CB 1.012 30.385 29.460 -0.146 0.000 1.417 251 W HN 0.430 nan 8.180 nan 0.000 0.380 255 G N 2.477 111.215 108.800 -0.103 0.000 2.148 255 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 255 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 255 G C 0.009 174.858 174.900 -0.085 0.000 0.981 255 G CA 0.681 45.745 45.100 -0.061 0.000 0.670 255 G HN 0.834 nan 8.290 nan 0.000 0.528 256 R N -0.255 120.152 120.500 -0.156 0.000 2.651 256 R HA 0.686 5.026 4.340 0.000 0.000 0.278 256 R C 0.600 176.798 176.300 -0.170 0.000 1.010 256 R CA -0.112 55.897 56.100 -0.152 0.000 0.896 256 R CB 1.070 31.264 30.300 -0.176 0.000 1.211 256 R HN 0.987 nan 8.270 nan 0.000 0.456 257 A N 4.291 127.041 122.820 -0.117 0.000 2.577 257 A HA 0.184 4.504 4.320 0.000 0.000 0.233 257 A C -2.173 175.299 177.584 -0.187 0.000 1.076 257 A CA -0.463 51.511 52.037 -0.105 0.000 0.767 257 A CB -0.433 18.520 19.000 -0.079 0.000 1.017 257 A HN 0.503 nan 8.150 nan 0.000 0.511 258 P HA 0.291 nan 4.420 nan 0.000 0.269 258 P C -0.794 176.289 177.300 -0.361 0.000 1.209 258 P CA 0.350 63.171 63.100 -0.464 0.000 0.776 258 P CB 0.412 31.741 31.700 -0.618 0.000 0.876 259 I N 2.169 122.506 120.570 -0.388 0.000 2.406 259 I HA 0.271 4.442 4.170 0.000 0.000 0.290 259 I C -0.512 175.465 176.117 -0.233 0.000 0.999 259 I CA -0.980 60.177 61.300 -0.238 0.000 1.124 259 I CB 1.849 39.763 38.000 -0.144 0.000 1.289 259 I HN -0.051 nan 8.210 nan 0.000 0.441 260 V N 7.200 127.017 119.914 -0.163 0.000 2.370 260 V HA 0.527 4.647 4.120 0.000 0.000 0.283 260 V C -0.364 175.705 176.094 -0.042 0.000 1.023 260 V CA -0.580 61.659 62.300 -0.101 0.000 0.857 260 V CB 1.272 33.061 31.823 -0.057 0.000 0.985 260 V HN 0.475 nan 8.190 nan 0.000 0.443 261 L N 2.793 124.023 121.223 0.012 0.000 2.424 261 L HA 1.098 5.438 4.340 0.000 0.000 0.258 261 L C -0.478 176.485 176.870 0.155 0.000 0.995 261 L CA -1.833 53.040 54.840 0.054 0.000 0.821 261 L CB 1.300 43.370 42.059 0.017 0.000 1.383 261 L HN 0.669 nan 8.230 nan 0.000 0.410 262 A N 1.102 124.041 122.820 0.198 0.000 2.414 262 A HA 0.922 5.242 4.320 0.000 0.000 0.306 262 A C -1.275 176.448 177.584 0.232 0.000 1.054 262 A CA -0.658 51.569 52.037 0.316 0.000 0.724 262 A CB 1.976 21.223 19.000 0.412 0.000 1.267 262 A HN 0.808 nan 8.150 nan 0.000 0.418 263 V N 2.859 122.879 119.914 0.177 0.000 2.447 263 V HA 0.422 4.543 4.120 0.000 0.000 0.292 263 V C -1.508 174.498 176.094 -0.146 0.000 1.021 263 V CA -0.376 61.931 62.300 0.012 0.000 0.850 263 V CB 0.704 32.492 31.823 -0.060 0.000 1.005 263 V HN 0.783 nan 8.190 nan 0.000 0.426 264 Y N 2.417 122.492 120.300 -0.374 0.000 2.468 264 Y HA 0.810 5.360 4.550 0.000 0.000 0.342 264 Y C 0.656 176.196 175.900 -0.600 0.000 1.021 264 Y CA -0.611 57.184 58.100 -0.509 0.000 1.079 264 Y CB 2.461 40.471 38.460 -0.750 0.000 1.226 264 Y HN 0.738 nan 8.280 nan 0.000 0.460 265 T N 0.564 115.053 114.554 -0.108 0.000 2.812 265 T HA 0.957 5.307 4.350 0.000 0.000 0.294 265 T C -1.144 173.855 174.700 0.499 0.000 1.159 265 T CA -1.079 61.115 62.100 0.157 0.000 1.008 265 T CB 2.779 71.573 68.868 -0.124 0.000 1.289 265 T HN 0.880 nan 8.240 nan 0.000 0.514 266 R N -0.029 120.824 120.500 0.588 0.000 2.825 266 R HA 0.748 5.088 4.340 0.000 0.000 0.274 266 R C -1.801 174.790 176.300 0.486 0.000 1.026 266 R CA -1.186 55.209 56.100 0.492 0.000 0.867 266 R CB 0.771 31.279 30.300 0.348 0.000 1.268 266 R HN 1.084 nan 8.270 nan 0.000 0.491 267 A N 1.399 124.420 122.820 0.335 0.000 2.430 267 A HA 0.760 5.080 4.320 0.000 0.000 0.300 267 A C -2.245 175.464 177.584 0.208 0.000 1.124 267 A CA -1.821 50.323 52.037 0.179 0.000 0.766 267 A CB 1.634 20.622 19.000 -0.019 0.000 1.328 267 A HN 0.667 nan 8.150 nan 0.000 0.424 268 P HA -0.074 nan 4.420 nan 0.000 0.219 268 P C 0.010 177.444 177.300 0.223 0.000 1.150 268 P CA 0.871 64.062 63.100 0.151 0.000 0.814 268 P CB 0.022 31.765 31.700 0.071 0.000 0.787 269 N N -0.006 118.754 118.700 0.100 0.000 2.466 269 N HA 0.140 4.881 4.740 0.000 0.000 0.294 269 N C 1.030 176.276 175.510 -0.440 0.000 1.129 269 N CA -0.626 52.390 53.050 -0.057 0.000 0.931 269 N CB 1.589 40.022 38.487 -0.090 0.000 1.193 269 N HN -0.120 nan 8.380 nan 0.000 0.500 270 K N 0.898 120.785 120.400 -0.856 0.000 2.103 270 K HA -0.098 4.222 4.320 0.000 0.000 0.204 270 K C 0.216 176.462 176.600 -0.589 0.000 1.052 270 K CA 1.236 56.663 56.287 -1.434 0.000 0.945 270 K CB 0.198 32.154 32.500 -0.907 0.000 0.722 270 K HN 0.530 nan 8.250 nan 0.000 0.443 271 D N 1.462 121.664 120.400 -0.329 0.000 2.349 271 D HA -0.041 4.600 4.640 0.000 0.000 0.224 271 D C -0.334 175.882 176.300 -0.139 0.000 1.029 271 D CA 0.441 54.332 54.000 -0.180 0.000 0.879 271 D CB 0.023 40.749 40.800 -0.124 0.000 0.906 271 D HN 0.246 nan 8.370 nan 0.000 0.528 272 D N 1.321 121.626 120.400 -0.158 0.000 2.400 272 D HA 0.081 4.721 4.640 0.000 0.000 0.238 272 D C 0.510 176.772 176.300 -0.064 0.000 1.157 272 D CA 0.546 54.475 54.000 -0.117 0.000 0.889 272 D CB 1.117 41.842 40.800 -0.124 0.000 1.199 272 D HN -0.096 nan 8.370 nan 0.000 0.436 273 K N 1.087 121.444 120.400 -0.073 0.000 2.138 273 K HA 0.189 4.509 4.320 0.000 0.000 0.263 273 K C 0.425 177.047 176.600 0.037 0.000 0.965 273 K CA -0.814 55.443 56.287 -0.049 0.000 0.868 273 K CB 1.351 33.785 32.500 -0.109 0.000 1.083 273 K HN 0.531 nan 8.250 nan 0.000 0.443 274 H N -0.599 118.567 119.070 0.160 0.000 2.534 274 H HA 0.332 4.888 4.556 0.000 0.000 0.364 274 H C -0.796 174.691 175.328 0.266 0.000 1.328 274 H CA -0.564 55.666 56.048 0.304 0.000 1.415 274 H CB 1.534 31.407 29.762 0.185 0.000 1.573 274 H HN 0.384 nan 8.280 nan 0.000 0.601 275 S N -0.364 115.542 115.700 0.343 0.000 2.614 275 S HA 0.153 4.624 4.470 0.000 0.000 0.288 275 S C 0.367 175.040 174.600 0.122 0.000 1.137 275 S CA -0.740 57.554 58.200 0.157 0.000 0.992 275 S CB 1.548 64.879 63.200 0.218 0.000 1.026 275 S HN 0.736 nan 8.310 nan 0.000 0.486 276 E N 2.930 123.187 120.200 0.096 0.000 2.230 276 E HA -0.000 4.350 4.350 0.000 0.000 0.192 276 E C 2.078 178.695 176.600 0.027 0.000 0.987 276 E CA 0.877 57.320 56.400 0.072 0.000 0.841 276 E CB -0.043 29.706 29.700 0.081 0.000 0.783 276 E HN 0.744 nan 8.360 nan 0.000 0.481 277 A N 1.372 124.203 122.820 0.018 0.000 1.858 277 A HA -0.155 4.165 4.320 0.000 0.000 0.216 277 A C 2.544 180.126 177.584 -0.003 0.000 1.190 277 A CA 1.245 53.288 52.037 0.010 0.000 0.617 277 A CB -0.860 18.148 19.000 0.012 0.000 0.827 277 A HN 0.098 nan 8.150 nan 0.000 0.443 278 V N 0.476 120.380 119.914 -0.017 0.000 2.282 278 V HA -0.334 3.786 4.120 0.000 0.000 0.249 278 V C 2.449 178.492 176.094 -0.085 0.000 1.057 278 V CA 2.292 64.549 62.300 -0.071 0.000 1.032 278 V CB -0.783 30.905 31.823 -0.225 0.000 0.645 278 V HN 0.583 nan 8.190 nan 0.000 0.447 279 I N 0.276 120.791 120.570 -0.092 0.000 2.226 279 I HA -0.232 3.938 4.170 0.000 0.000 0.245 279 I C 2.607 178.700 176.117 -0.039 0.000 1.100 279 I CA 1.565 62.815 61.300 -0.084 0.000 1.374 279 I CB -0.590 37.354 38.000 -0.093 0.000 1.057 279 I HN 0.306 nan 8.210 nan 0.000 0.413 280 A N 0.567 123.375 122.820 -0.020 0.000 1.968 280 A HA 0.001 4.322 4.320 0.000 0.000 0.217 280 A C 2.505 180.087 177.584 -0.004 0.000 1.169 280 A CA 1.473 53.505 52.037 -0.008 0.000 0.638 280 A CB -0.575 18.427 19.000 0.004 0.000 0.812 280 A HN 0.416 nan 8.150 nan 0.000 0.446 281 A N -0.137 122.681 122.820 -0.004 0.000 1.929 281 A HA 0.275 4.595 4.320 0.000 0.000 0.216 281 A C 2.396 179.994 177.584 0.023 0.000 1.176 281 A CA 1.624 53.661 52.037 -0.001 0.000 0.628 281 A CB -0.817 18.182 19.000 -0.002 0.000 0.816 281 A HN 0.978 nan 8.150 nan 0.000 0.444 282 A N -0.396 122.453 122.820 0.049 0.000 2.067 282 A HA 0.295 4.615 4.320 0.000 0.000 0.219 282 A C 2.297 179.984 177.584 0.171 0.000 1.158 282 A CA 1.613 53.745 52.037 0.158 0.000 0.661 282 A CB -0.612 18.442 19.000 0.090 0.000 0.801 282 A HN 0.879 nan 8.150 nan 0.000 0.452 283 A N 0.105 122.969 122.820 0.072 0.000 1.930 283 A HA -0.036 4.284 4.320 0.000 0.000 0.215 283 A C 2.199 179.812 177.584 0.049 0.000 1.176 283 A CA 1.091 53.162 52.037 0.058 0.000 0.632 283 A CB -0.335 18.677 19.000 0.020 0.000 0.819 283 A HN 0.527 nan 8.150 nan 0.000 0.445 284 R N -0.077 120.433 120.500 0.018 0.000 2.073 284 R HA -0.042 4.299 4.340 0.000 0.000 0.234 284 R C 1.997 178.283 176.300 -0.024 0.000 1.134 284 R CA 1.487 57.580 56.100 -0.012 0.000 0.952 284 R CB -0.643 29.636 30.300 -0.035 0.000 0.850 284 R HN 0.483 nan 8.270 nan 0.000 0.433 285 L N 0.440 121.637 121.223 -0.044 0.000 2.043 285 L HA -0.213 4.128 4.340 0.000 0.000 0.212 285 L C 2.755 179.587 176.870 -0.064 0.000 1.075 285 L CA 1.466 56.206 54.840 -0.166 0.000 0.752 285 L CB -0.825 40.972 42.059 -0.437 0.000 0.891 285 L HN 0.271 nan 8.230 nan 0.000 0.432 286 A N 0.151 123.042 122.820 0.117 0.000 1.877 286 A HA -0.176 4.144 4.320 0.000 0.000 0.216 286 A C 2.157 179.775 177.584 0.058 0.000 1.186 286 A CA 1.524 53.656 52.037 0.158 0.000 0.620 286 A CB -0.628 18.471 19.000 0.165 0.000 0.822 286 A HN 0.259 nan 8.150 nan 0.000 0.443 287 L N -0.060 121.189 121.223 0.044 0.000 2.079 287 L HA -0.161 4.179 4.340 0.000 0.000 0.210 287 L C 2.289 179.177 176.870 0.031 0.000 1.081 287 L CA 2.072 56.940 54.840 0.047 0.000 0.752 287 L CB -0.825 41.269 42.059 0.057 0.000 0.896 287 L HN 0.486 nan 8.230 nan 0.000 0.433 288 E N -1.237 118.963 120.200 -0.000 0.000 2.371 288 E HA -0.028 4.322 4.350 0.000 0.000 0.194 288 E C 2.067 178.653 176.600 -0.023 0.000 1.012 288 E CA 0.577 56.968 56.400 -0.016 0.000 0.860 288 E CB -0.215 29.458 29.700 -0.045 0.000 0.811 288 E HN 0.513 nan 8.360 nan 0.000 0.502 289 G N 0.553 109.341 108.800 -0.020 0.000 2.848 289 G HA2 -0.079 3.882 3.960 0.000 0.000 0.208 289 G HA3 -0.079 3.882 3.960 0.000 0.000 0.208 289 G C 1.029 175.930 174.900 0.000 0.000 1.152 289 G CA 0.202 45.295 45.100 -0.012 0.000 0.789 289 G HN 0.116 nan 8.290 nan 0.000 0.531 290 L N 0.288 121.513 121.223 0.003 0.000 3.289 290 L HA 0.336 4.676 4.340 0.000 0.000 0.291 290 L C 1.159 178.038 176.870 0.015 0.000 1.279 290 L CA -0.432 54.409 54.840 0.003 0.000 1.025 290 L CB 0.123 42.181 42.059 -0.002 0.000 1.413 290 L HN 0.107 nan 8.230 nan 0.000 0.593 291 G N 1.776 110.583 108.800 0.011 0.000 2.186 291 G HA2 -0.175 3.785 3.960 0.000 0.000 0.229 291 G HA3 -0.175 3.785 3.960 0.000 0.000 0.229 291 G C -0.079 174.846 174.900 0.042 0.000 0.553 291 G CA 0.111 45.221 45.100 0.017 0.000 1.032 291 G HN 0.112 nan 8.290 nan 0.000 0.354 292 V N 0.000 119.947 119.914 0.056 0.000 2.409 292 V HA 0.000 4.120 4.120 0.000 0.000 0.244 292 V CA 0.000 62.365 62.300 0.108 0.000 1.235 292 V CB 0.000 31.903 31.823 0.134 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556