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 3e7d_1_C DATA FIRST_RESID 4 DATA SEQUENCE YIRDGQAIYD RSFAIIRAEA DLRHIPADLE KLAVRVIHAC GMVDVANDLA DATA SEQUENCE FSEGAGKAGR NALLAGAPIL CDARMVAEGI TRSRLPADNR VIYTLSDPSV DATA SEQUENCE PELAKKIGNT RSAAALDLWL PHIEGSIVAI GNAPTALFRL FELLDAGAPK DATA SEQUENCE PALIIGMPVG FVGAAESKDE LAANSRGVPY VIVRGRRGGS AMTAAAVNAL DATA SEQUENCE ASE 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.905 175.900 0.008 0.000 1.272 4 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 4 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 5 I N 3.802 124.484 120.570 0.187 0.000 2.556 5 I HA 0.252 4.424 4.170 0.002 0.000 0.284 5 I C 0.340 176.557 176.117 0.168 0.000 1.114 5 I CA -0.009 61.354 61.300 0.104 0.000 1.418 5 I CB 0.999 39.057 38.000 0.097 0.000 1.394 5 I HN 0.740 nan 8.210 nan 0.000 0.552 6 R N 2.238 122.772 120.500 0.056 0.000 2.565 6 R HA 0.129 4.470 4.340 0.002 0.000 0.347 6 R C -0.507 175.831 176.300 0.063 0.000 1.010 6 R CA -0.249 55.901 56.100 0.082 0.000 1.126 6 R CB 0.147 30.431 30.300 -0.026 0.000 1.331 6 R HN 0.505 nan 8.270 nan 0.000 0.552 7 D N -0.306 120.128 120.400 0.058 0.000 2.392 7 D HA 0.157 4.798 4.640 0.002 0.000 0.228 7 D C 1.101 177.444 176.300 0.071 0.000 1.074 7 D CA -0.376 53.654 54.000 0.050 0.000 0.838 7 D CB 1.571 42.392 40.800 0.036 0.000 1.067 7 D HN 0.145 nan 8.370 nan 0.000 0.511 8 G N 3.186 112.026 108.800 0.066 0.000 2.442 8 G HA2 -0.329 3.632 3.960 0.002 0.000 0.219 8 G HA3 -0.329 3.632 3.960 0.002 0.000 0.219 8 G C 1.201 176.163 174.900 0.102 0.000 1.141 8 G CA 0.922 46.071 45.100 0.082 0.000 0.763 8 G HN 0.508 nan 8.290 nan 0.000 0.554 9 Q N 0.867 120.707 119.800 0.067 0.000 2.030 9 Q HA 0.034 4.375 4.340 0.002 0.000 0.204 9 Q C 2.713 178.796 176.000 0.138 0.000 0.986 9 Q CA 2.255 58.102 55.803 0.073 0.000 0.843 9 Q CB -0.725 28.033 28.738 0.033 0.000 0.904 9 Q HN 0.362 nan 8.270 nan 0.000 0.420 10 A N -0.237 122.648 122.820 0.108 0.000 1.930 10 A HA -0.102 4.219 4.320 0.002 0.000 0.217 10 A C 2.148 179.812 177.584 0.132 0.000 1.175 10 A CA 1.361 53.462 52.037 0.106 0.000 0.627 10 A CB -0.668 18.375 19.000 0.071 0.000 0.815 10 A HN 0.482 nan 8.150 nan 0.000 0.443 11 I N -2.222 118.435 120.570 0.144 0.000 2.202 11 I HA -0.244 3.927 4.170 0.002 0.000 0.242 11 I C 2.407 178.634 176.117 0.182 0.000 1.091 11 I CA 1.615 62.998 61.300 0.138 0.000 1.368 11 I CB -0.406 37.674 38.000 0.133 0.000 1.058 11 I HN 0.508 nan 8.210 nan 0.000 0.410 12 Y N 2.044 122.413 120.300 0.115 0.000 2.070 12 Y HA -0.367 4.184 4.550 0.002 0.000 0.280 12 Y C 2.307 178.350 175.900 0.239 0.000 1.148 12 Y CA 2.095 60.303 58.100 0.181 0.000 1.125 12 Y CB -0.319 38.242 38.460 0.167 0.000 0.975 12 Y HN 0.201 nan 8.280 nan 0.000 0.492 13 D N -0.310 120.315 120.400 0.375 0.000 2.123 13 D HA -0.207 4.434 4.640 0.002 0.000 0.196 13 D C 2.265 178.664 176.300 0.164 0.000 0.992 13 D CA 1.581 55.739 54.000 0.263 0.000 0.833 13 D CB -0.409 40.505 40.800 0.190 0.000 0.954 13 D HN 0.365 nan 8.370 nan 0.000 0.455 14 R N 0.655 121.226 120.500 0.117 0.000 2.115 14 R HA -0.090 4.251 4.340 0.002 0.000 0.226 14 R C 2.277 178.592 176.300 0.025 0.000 1.100 14 R CA 1.388 57.528 56.100 0.066 0.000 0.980 14 R CB 0.053 30.385 30.300 0.054 0.000 0.875 14 R HN 0.191 nan 8.270 nan 0.000 0.445 15 S N -0.297 115.391 115.700 -0.021 0.000 2.382 15 S HA -0.135 4.336 4.470 0.002 0.000 0.228 15 S C 1.749 176.232 174.600 -0.194 0.000 1.027 15 S CA 1.014 59.135 58.200 -0.132 0.000 0.991 15 S CB -0.552 62.538 63.200 -0.184 0.000 0.823 15 S HN 0.337 nan 8.310 nan 0.000 0.469 16 F N 1.995 121.887 119.950 -0.096 0.000 2.456 16 F HA 0.313 4.841 4.527 0.001 0.000 0.298 16 F C 2.714 178.475 175.800 -0.065 0.000 1.104 16 F CA 0.477 58.401 58.000 -0.126 0.000 1.435 16 F CB -0.352 38.507 39.000 -0.235 0.000 1.078 16 F HN 0.319 nan 8.300 nan 0.000 0.546 17 A N 0.132 123.019 122.820 0.111 0.000 1.930 17 A HA -0.042 4.279 4.320 0.002 0.000 0.215 17 A C 2.127 179.731 177.584 0.033 0.000 1.176 17 A CA 1.059 53.135 52.037 0.065 0.000 0.632 17 A CB -0.791 18.241 19.000 0.053 0.000 0.819 17 A HN 0.356 nan 8.150 nan 0.000 0.445 18 I N -0.270 120.308 120.570 0.013 0.000 2.315 18 I HA -0.212 3.959 4.170 0.002 0.000 0.248 18 I C 2.212 178.324 176.117 -0.008 0.000 1.117 18 I CA 1.035 62.333 61.300 -0.004 0.000 1.404 18 I CB -0.213 37.775 38.000 -0.021 0.000 1.071 18 I HN 0.295 nan 8.210 nan 0.000 0.419 19 I N 0.387 120.950 120.570 -0.013 0.000 2.179 19 I HA -0.267 3.904 4.170 0.002 0.000 0.242 19 I C 2.591 178.717 176.117 0.015 0.000 1.088 19 I CA 1.346 62.642 61.300 -0.007 0.000 1.357 19 I CB -0.390 37.605 38.000 -0.009 0.000 1.051 19 I HN 0.149 nan 8.210 nan 0.000 0.409 20 R N 0.668 121.187 120.500 0.033 0.000 2.148 20 R HA -0.071 4.270 4.340 0.002 0.000 0.227 20 R C 2.226 178.532 176.300 0.011 0.000 1.103 20 R CA 1.263 57.379 56.100 0.026 0.000 0.983 20 R CB -0.283 30.037 30.300 0.034 0.000 0.874 20 R HN 0.362 nan 8.270 nan 0.000 0.451 21 A N 0.733 123.558 122.820 0.008 0.000 2.072 21 A HA -0.056 4.266 4.320 0.002 0.000 0.216 21 A C 1.624 179.207 177.584 -0.002 0.000 1.156 21 A CA 0.747 52.786 52.037 0.003 0.000 0.701 21 A CB 0.135 19.137 19.000 0.004 0.000 0.816 21 A HN 0.231 nan 8.150 nan 0.000 0.458 22 E N -0.284 119.914 120.200 -0.003 0.000 2.244 22 E HA 0.266 4.617 4.350 0.002 0.000 0.196 22 E C 0.857 177.453 176.600 -0.007 0.000 0.939 22 E CA 0.256 56.653 56.400 -0.006 0.000 0.884 22 E CB 0.054 29.749 29.700 -0.009 0.000 0.850 22 E HN 0.491 nan 8.360 nan 0.000 0.481 23 A N 2.150 124.968 122.820 -0.004 0.000 2.477 23 A HA 0.002 4.323 4.320 0.002 0.000 0.246 23 A C -0.130 177.447 177.584 -0.012 0.000 1.078 23 A CA -0.048 51.987 52.037 -0.004 0.000 0.770 23 A CB 0.240 19.242 19.000 0.004 0.000 1.011 23 A HN -0.030 nan 8.150 nan 0.000 0.494 24 D N 2.495 122.886 120.400 -0.014 0.000 2.468 24 D HA 0.346 4.988 4.640 0.002 0.000 0.218 24 D C 0.016 176.291 176.300 -0.042 0.000 1.155 24 D CA 0.011 53.991 54.000 -0.034 0.000 0.924 24 D CB -0.017 40.766 40.800 -0.028 0.000 1.029 24 D HN 0.395 nan 8.370 nan 0.000 0.515 25 L N 3.473 124.664 121.223 -0.054 0.000 2.928 25 L HA 0.318 4.659 4.340 0.002 0.000 0.246 25 L C 2.087 178.902 176.870 -0.091 0.000 1.239 25 L CA -0.345 54.469 54.840 -0.044 0.000 1.035 25 L CB 0.172 42.215 42.059 -0.026 0.000 1.360 25 L HN 0.115 nan 8.230 nan 0.000 0.529 26 R N -0.256 120.115 120.500 -0.214 0.000 2.127 26 R HA -0.104 4.237 4.340 0.002 0.000 0.238 26 R C 0.827 176.951 176.300 -0.295 0.000 1.134 26 R CA 1.041 56.929 56.100 -0.353 0.000 0.975 26 R CB -0.097 29.813 30.300 -0.650 0.000 0.865 26 R HN 0.490 nan 8.270 nan 0.000 0.447 27 H N -1.082 118.023 119.070 0.060 0.000 2.567 27 H HA 0.233 4.790 4.556 0.001 0.000 0.267 27 H C -0.315 175.107 175.328 0.156 0.000 1.148 27 H CA -0.334 55.770 56.048 0.092 0.000 1.031 27 H CB 0.632 30.444 29.762 0.084 0.000 1.691 27 H HN -0.058 nan 8.280 nan 0.000 0.588 28 I N 4.453 125.114 120.570 0.151 0.000 2.321 28 I HA 0.222 4.393 4.170 0.002 0.000 0.291 28 I C -2.045 174.066 176.117 -0.011 0.000 0.998 28 I CA -2.758 58.583 61.300 0.069 0.000 1.227 28 I CB 1.306 39.304 38.000 -0.002 0.000 1.368 28 I HN -0.109 nan 8.210 nan 0.000 0.466 29 P HA 0.124 nan 4.420 nan 0.000 0.269 29 P C 0.623 177.863 177.300 -0.101 0.000 1.215 29 P CA -0.251 62.807 63.100 -0.070 0.000 0.780 29 P CB 1.002 32.644 31.700 -0.096 0.000 0.898 30 A N 2.900 125.684 122.820 -0.060 0.000 1.948 30 A HA -0.216 4.105 4.320 0.002 0.000 0.220 30 A C 1.602 179.139 177.584 -0.077 0.000 1.177 30 A CA 2.088 54.091 52.037 -0.057 0.000 0.636 30 A CB -1.221 17.757 19.000 -0.037 0.000 0.815 30 A HN 0.690 nan 8.150 nan 0.000 0.449 31 D N -0.778 119.568 120.400 -0.090 0.000 2.363 31 D HA 0.006 4.647 4.640 0.002 0.000 0.226 31 D C 1.185 177.407 176.300 -0.131 0.000 1.020 31 D CA 0.499 54.442 54.000 -0.094 0.000 0.892 31 D CB -0.163 40.588 40.800 -0.081 0.000 0.900 31 D HN 0.494 nan 8.370 nan 0.000 0.531 32 L N -0.450 120.666 121.223 -0.178 0.000 2.966 32 L HA 0.194 4.536 4.340 0.002 0.000 0.262 32 L C 2.119 178.889 176.870 -0.167 0.000 1.165 32 L CA -0.133 54.570 54.840 -0.229 0.000 0.978 32 L CB 0.577 42.360 42.059 -0.459 0.000 1.337 32 L HN -0.091 nan 8.230 nan 0.000 0.563 33 E N 1.202 121.330 120.200 -0.120 0.000 2.051 33 E HA -0.223 4.128 4.350 0.002 0.000 0.192 33 E C 1.801 178.369 176.600 -0.053 0.000 0.991 33 E CA 1.336 57.690 56.400 -0.077 0.000 0.799 33 E CB 0.292 29.957 29.700 -0.059 0.000 0.748 33 E HN 0.313 nan 8.360 nan 0.000 0.449 34 K N 0.422 120.785 120.400 -0.060 0.000 2.097 34 K HA -0.148 4.173 4.320 0.002 0.000 0.206 34 K C 2.376 178.958 176.600 -0.030 0.000 1.049 34 K CA 1.046 57.301 56.287 -0.053 0.000 0.933 34 K CB -0.232 32.222 32.500 -0.077 0.000 0.717 34 K HN 0.224 nan 8.250 nan 0.000 0.442 35 L N 0.876 122.073 121.223 -0.045 0.000 2.012 35 L HA -0.223 4.119 4.340 0.002 0.000 0.210 35 L C 2.380 179.248 176.870 -0.003 0.000 1.073 35 L CA 1.650 56.474 54.840 -0.028 0.000 0.748 35 L CB -0.369 41.657 42.059 -0.056 0.000 0.891 35 L HN 0.133 nan 8.230 nan 0.000 0.431 36 A N -0.759 122.049 122.820 -0.020 0.000 1.883 36 A HA -0.182 4.139 4.320 0.002 0.000 0.217 36 A C 2.214 179.821 177.584 0.039 0.000 1.186 36 A CA 2.094 54.135 52.037 0.006 0.000 0.624 36 A CB -1.121 17.874 19.000 -0.009 0.000 0.822 36 A HN 0.342 nan 8.150 nan 0.000 0.444 37 V N -0.381 119.563 119.914 0.051 0.000 2.343 37 V HA -0.232 3.889 4.120 0.002 0.000 0.247 37 V C 2.650 178.847 176.094 0.172 0.000 1.051 37 V CA 2.300 64.664 62.300 0.106 0.000 1.036 37 V CB -0.733 31.169 31.823 0.132 0.000 0.654 37 V HN 0.567 nan 8.190 nan 0.000 0.451 38 R N -0.601 120.001 120.500 0.169 0.000 2.090 38 R HA -0.070 4.271 4.340 0.002 0.000 0.228 38 R C 2.222 178.621 176.300 0.165 0.000 1.110 38 R CA 1.009 57.246 56.100 0.227 0.000 0.973 38 R CB -0.181 30.208 30.300 0.149 0.000 0.869 38 R HN 0.392 nan 8.270 nan 0.000 0.440 39 V N 1.090 121.064 119.914 0.099 0.000 2.407 39 V HA -0.256 3.865 4.120 0.002 0.000 0.248 39 V C 2.173 178.299 176.094 0.053 0.000 1.055 39 V CA 1.671 64.012 62.300 0.069 0.000 1.049 39 V CB -0.279 31.574 31.823 0.050 0.000 0.662 39 V HN 0.310 nan 8.190 nan 0.000 0.455 40 I N -0.404 120.198 120.570 0.054 0.000 2.179 40 I HA -0.312 3.859 4.170 0.002 0.000 0.242 40 I C 2.517 178.629 176.117 -0.009 0.000 1.088 40 I CA 2.144 63.455 61.300 0.020 0.000 1.357 40 I CB -0.578 37.433 38.000 0.019 0.000 1.051 40 I HN 0.401 nan 8.210 nan 0.000 0.409 41 H N 1.045 120.049 119.070 -0.109 0.000 2.390 41 H HA -0.202 4.355 4.556 0.002 0.000 0.298 41 H C 2.100 177.347 175.328 -0.136 0.000 1.106 41 H CA 1.942 57.855 56.048 -0.225 0.000 1.297 41 H CB 0.025 29.565 29.762 -0.370 0.000 1.375 41 H HN 0.346 nan 8.280 nan 0.000 0.509 42 A N -0.504 122.303 122.820 -0.023 0.000 2.014 42 A HA -0.070 4.251 4.320 0.002 0.000 0.218 42 A C 2.512 180.047 177.584 -0.083 0.000 1.163 42 A CA 1.209 53.220 52.037 -0.043 0.000 0.652 42 A CB -0.760 18.262 19.000 0.036 0.000 0.808 42 A HN 0.778 nan 8.150 nan 0.000 0.449 43 C N -4.250 115.007 119.300 -0.071 0.000 3.230 43 C HA 0.580 5.041 4.460 0.002 0.000 0.300 43 C C 1.797 176.744 174.990 -0.072 0.000 1.292 43 C CA 0.379 59.363 59.018 -0.057 0.000 1.707 43 C CB -0.173 27.551 27.740 -0.027 0.000 2.181 43 C HN 1.602 nan 8.230 nan 0.000 0.655 44 G N 1.461 110.200 108.800 -0.102 0.000 2.148 44 G HA2 -0.234 3.727 3.960 0.002 0.000 0.254 44 G HA3 -0.234 3.727 3.960 0.002 0.000 0.254 44 G C -0.151 174.711 174.900 -0.063 0.000 0.981 44 G CA 0.654 45.693 45.100 -0.101 0.000 0.670 44 G HN 0.633 nan 8.290 nan 0.000 0.528 45 M N 0.699 120.272 119.600 -0.045 0.000 2.023 45 M HA 0.365 4.846 4.480 0.002 0.000 0.325 45 M C 1.475 177.766 176.300 -0.016 0.000 0.963 45 M CA -0.643 54.642 55.300 -0.026 0.000 0.928 45 M CB 1.842 34.432 32.600 -0.017 0.000 1.429 45 M HN -0.098 nan 8.290 nan 0.000 0.404 46 V N 1.615 121.519 119.914 -0.016 0.000 2.490 46 V HA -0.250 3.871 4.120 0.002 0.000 0.250 46 V C 1.926 178.022 176.094 0.003 0.000 1.061 46 V CA 2.495 64.790 62.300 -0.007 0.000 1.064 46 V CB -0.631 31.186 31.823 -0.010 0.000 0.670 46 V HN 0.904 nan 8.190 nan 0.000 0.461 47 D N -0.317 120.085 120.400 0.003 0.000 2.350 47 D HA -0.129 4.512 4.640 0.002 0.000 0.216 47 D C 1.847 178.158 176.300 0.018 0.000 0.968 47 D CA 0.886 54.892 54.000 0.011 0.000 0.894 47 D CB -0.361 40.443 40.800 0.008 0.000 0.909 47 D HN 0.295 nan 8.370 nan 0.000 0.520 48 V N 0.136 120.060 119.914 0.016 0.000 2.913 48 V HA -0.061 4.060 4.120 0.002 0.000 0.260 48 V C 2.256 178.375 176.094 0.041 0.000 1.098 48 V CA 1.523 63.836 62.300 0.023 0.000 1.121 48 V CB -0.694 31.139 31.823 0.017 0.000 0.714 48 V HN 0.370 nan 8.190 nan 0.000 0.487 49 A N 0.061 122.907 122.820 0.043 0.000 2.121 49 A HA -0.127 4.194 4.320 0.002 0.000 0.218 49 A C 1.848 179.483 177.584 0.085 0.000 1.154 49 A CA 1.480 53.555 52.037 0.064 0.000 0.679 49 A CB -0.525 18.505 19.000 0.049 0.000 0.795 49 A HN 0.664 nan 8.150 nan 0.000 0.458 50 N N 0.283 119.022 118.700 0.065 0.000 2.457 50 N HA -0.070 4.671 4.740 0.002 0.000 0.180 50 N C 0.311 175.860 175.510 0.065 0.000 1.050 50 N CA 0.997 54.088 53.050 0.068 0.000 0.906 50 N CB -0.049 38.467 38.487 0.048 0.000 0.968 50 N HN 0.398 nan 8.380 nan 0.000 0.445 51 D N 0.194 120.631 120.400 0.062 0.000 2.379 51 D HA 0.155 4.796 4.640 0.002 0.000 0.208 51 D C 0.300 176.648 176.300 0.080 0.000 1.065 51 D CA -0.084 53.948 54.000 0.053 0.000 0.848 51 D CB 0.773 41.593 40.800 0.034 0.000 0.949 51 D HN 0.145 nan 8.370 nan 0.000 0.509 52 L N 1.313 122.610 121.223 0.123 0.000 2.462 52 L HA 0.261 4.603 4.340 0.002 0.000 0.272 52 L C 0.394 177.390 176.870 0.211 0.000 1.166 52 L CA -0.065 54.898 54.840 0.204 0.000 0.880 52 L CB 0.706 42.919 42.059 0.258 0.000 1.142 52 L HN -0.114 nan 8.230 nan 0.000 0.473 53 A N 4.718 127.655 122.820 0.195 0.000 2.435 53 A HA 0.956 5.277 4.320 0.002 0.000 0.304 53 A C -1.025 176.625 177.584 0.110 0.000 1.064 53 A CA -0.418 51.602 52.037 -0.029 0.000 0.727 53 A CB 1.385 20.416 19.000 0.052 0.000 1.284 53 A HN 0.597 nan 8.150 nan 0.000 0.415 54 F N -0.803 119.109 119.950 -0.063 0.000 2.744 54 F HA 0.640 5.168 4.527 0.002 0.000 0.311 54 F C 0.038 175.466 175.800 -0.620 0.000 1.144 54 F CA -0.635 57.096 58.000 -0.449 0.000 0.938 54 F CB 0.644 39.508 39.000 -0.227 0.000 1.292 54 F HN 0.616 nan 8.300 nan 0.000 0.444 55 S N -0.282 114.951 115.700 -0.780 0.000 2.617 55 S HA 0.421 4.892 4.470 0.002 0.000 0.269 55 S C -0.349 174.226 174.600 -0.042 0.000 1.292 55 S CA -0.683 57.295 58.200 -0.370 0.000 1.010 55 S CB 1.128 64.144 63.200 -0.308 0.000 0.944 55 S HN 0.622 nan 8.310 nan 0.000 0.536 56 E N 0.817 121.020 120.200 0.006 0.000 2.415 56 E HA 0.400 4.751 4.350 0.002 0.000 0.260 56 E C 1.265 177.878 176.600 0.023 0.000 1.016 56 E CA 1.163 57.594 56.400 0.052 0.000 0.924 56 E CB 0.037 29.761 29.700 0.040 0.000 0.961 56 E HN 1.098 nan 8.360 nan 0.000 0.459 57 G N 3.053 111.863 108.800 0.017 0.000 2.143 57 G HA2 -0.343 3.618 3.960 0.002 0.000 0.249 57 G HA3 -0.343 3.618 3.960 0.002 0.000 0.249 57 G C 1.113 175.996 174.900 -0.029 0.000 0.981 57 G CA 0.843 45.936 45.100 -0.012 0.000 0.665 57 G HN 0.675 nan 8.290 nan 0.000 0.528 58 A N 0.009 122.804 122.820 -0.042 0.000 1.908 58 A HA 0.224 4.545 4.320 0.002 0.000 0.218 58 A C 2.799 180.348 177.584 -0.059 0.000 1.181 58 A CA 2.459 54.464 52.037 -0.055 0.000 0.627 58 A CB -0.958 17.996 19.000 -0.078 0.000 0.818 58 A HN 1.659 nan 8.150 nan 0.000 0.445 59 G N -0.791 107.953 108.800 -0.094 0.000 2.433 59 G HA2 -0.091 3.870 3.960 0.002 0.000 0.216 59 G HA3 -0.091 3.870 3.960 0.002 0.000 0.216 59 G C 1.784 176.649 174.900 -0.058 0.000 1.186 59 G CA 2.227 47.272 45.100 -0.092 0.000 0.779 59 G HN 0.820 nan 8.290 nan 0.000 0.543 60 K N 0.749 121.119 120.400 -0.051 0.000 2.147 60 K HA 0.319 4.640 4.320 0.002 0.000 0.205 60 K C 2.730 179.316 176.600 -0.023 0.000 1.049 60 K CA 1.846 58.112 56.287 -0.034 0.000 0.936 60 K CB -0.907 31.577 32.500 -0.027 0.000 0.722 60 K HN 0.580 nan 8.250 nan 0.000 0.446 61 A N 0.832 123.640 122.820 -0.020 0.000 1.898 61 A HA 0.195 4.516 4.320 0.002 0.000 0.216 61 A C 2.814 180.394 177.584 -0.006 0.000 1.181 61 A CA 1.790 53.823 52.037 -0.007 0.000 0.620 61 A CB -0.966 18.035 19.000 0.001 0.000 0.819 61 A HN 0.616 nan 8.150 nan 0.000 0.442 62 G N -0.791 108.002 108.800 -0.012 0.000 2.394 62 G HA2 -0.194 3.768 3.960 0.002 0.000 0.215 62 G HA3 -0.194 3.768 3.960 0.002 0.000 0.215 62 G C 1.738 176.628 174.900 -0.016 0.000 1.165 62 G CA 0.957 46.050 45.100 -0.011 0.000 0.784 62 G HN 0.539 nan 8.290 nan 0.000 0.535 63 R N 0.268 120.755 120.500 -0.023 0.000 2.073 63 R HA -0.062 4.280 4.340 0.002 0.000 0.234 63 R C 2.342 178.631 176.300 -0.019 0.000 1.134 63 R CA 1.511 57.596 56.100 -0.025 0.000 0.952 63 R CB -0.215 30.066 30.300 -0.031 0.000 0.850 63 R HN 0.213 nan 8.270 nan 0.000 0.433 64 N N 0.368 119.058 118.700 -0.016 0.000 2.223 64 N HA -0.121 4.620 4.740 0.002 0.000 0.185 64 N C 1.428 176.933 175.510 -0.009 0.000 1.016 64 N CA 1.394 54.437 53.050 -0.012 0.000 0.863 64 N CB -0.267 38.215 38.487 -0.008 0.000 0.983 64 N HN 0.331 nan 8.380 nan 0.000 0.429 65 A N 0.948 123.764 122.820 -0.007 0.000 1.873 65 A HA -0.008 4.313 4.320 0.002 0.000 0.215 65 A C 2.319 179.897 177.584 -0.009 0.000 1.186 65 A CA 0.793 52.827 52.037 -0.005 0.000 0.616 65 A CB -0.740 18.259 19.000 -0.002 0.000 0.823 65 A HN 0.207 nan 8.150 nan 0.000 0.442 66 L N -0.589 120.626 121.223 -0.014 0.000 2.131 66 L HA -0.157 4.184 4.340 0.002 0.000 0.210 66 L C 2.360 179.220 176.870 -0.016 0.000 1.092 66 L CA 0.862 55.692 54.840 -0.017 0.000 0.759 66 L CB -0.419 41.628 42.059 -0.020 0.000 0.903 66 L HN 0.365 nan 8.230 nan 0.000 0.435 67 L N -0.699 120.515 121.223 -0.014 0.000 2.291 67 L HA -0.072 4.269 4.340 0.002 0.000 0.214 67 L C 2.295 179.159 176.870 -0.010 0.000 1.120 67 L CA 0.598 55.430 54.840 -0.013 0.000 0.799 67 L CB -0.363 41.688 42.059 -0.014 0.000 0.925 67 L HN 0.201 nan 8.230 nan 0.000 0.446 68 A N -0.773 122.042 122.820 -0.008 0.000 2.308 68 A HA 0.404 4.725 4.320 0.002 0.000 0.217 68 A C 1.547 179.128 177.584 -0.004 0.000 1.216 68 A CA 0.539 52.573 52.037 -0.005 0.000 0.864 68 A CB -0.094 18.905 19.000 -0.002 0.000 0.902 68 A HN 0.426 nan 8.150 nan 0.000 0.499 69 G N -1.300 107.496 108.800 -0.007 0.000 2.137 69 G HA2 0.113 4.074 3.960 0.002 0.000 0.237 69 G HA3 0.113 4.074 3.960 0.002 0.000 0.237 69 G C 0.394 175.289 174.900 -0.008 0.000 1.002 69 G CA 0.235 45.331 45.100 -0.008 0.000 0.702 69 G HN 1.567 nan 8.290 nan 0.000 0.515 70 A N 0.787 123.602 122.820 -0.009 0.000 2.462 70 A HA 0.673 4.994 4.320 0.002 0.000 0.243 70 A C -0.841 176.727 177.584 -0.026 0.000 1.076 70 A CA -0.273 51.757 52.037 -0.011 0.000 0.773 70 A CB 0.484 19.479 19.000 -0.009 0.000 1.010 70 A HN 0.324 nan 8.150 nan 0.000 0.493 71 P HA 0.475 nan 4.420 nan 0.000 0.278 71 P C -0.900 176.340 177.300 -0.100 0.000 1.266 71 P CA -0.287 62.772 63.100 -0.069 0.000 0.807 71 P CB 0.794 32.445 31.700 -0.081 0.000 1.094 72 I N 0.845 121.336 120.570 -0.131 0.000 2.382 72 I HA 0.231 4.402 4.170 0.002 0.000 0.286 72 I C -0.339 175.622 176.117 -0.259 0.000 1.002 72 I CA -0.878 60.328 61.300 -0.155 0.000 1.135 72 I CB 1.102 39.041 38.000 -0.101 0.000 1.288 72 I HN 0.017 nan 8.210 nan 0.000 0.448 73 L N 6.793 127.774 121.223 -0.403 0.000 2.260 73 L HA 0.375 4.716 4.340 0.002 0.000 0.289 73 L C -0.506 175.999 176.870 -0.609 0.000 1.057 73 L CA 0.017 54.363 54.840 -0.823 0.000 0.811 73 L CB 0.859 42.042 42.059 -1.460 0.000 1.184 73 L HN 0.632 nan 8.230 nan 0.000 0.429 74 C N 1.961 121.079 119.300 -0.304 0.000 2.351 74 C HA 0.322 4.783 4.460 0.002 0.000 0.326 74 C C 1.465 176.708 174.990 0.422 0.000 1.272 74 C CA -0.930 58.129 59.018 0.069 0.000 1.650 74 C CB 1.256 29.037 27.740 0.068 0.000 2.257 74 C HN 0.905 nan 8.230 nan 0.000 0.505 75 D N 1.545 122.208 120.400 0.438 0.000 2.224 75 D HA 0.016 4.657 4.640 0.002 0.000 0.205 75 D C 0.536 177.060 176.300 0.374 0.000 0.965 75 D CA 0.712 54.977 54.000 0.440 0.000 0.852 75 D CB 0.302 41.257 40.800 0.259 0.000 0.947 75 D HN 0.609 nan 8.370 nan 0.000 0.494 76 A N -1.049 121.942 122.820 0.284 0.000 2.414 76 A HA 0.663 4.984 4.320 0.002 0.000 0.306 76 A C 1.257 178.749 177.584 -0.153 0.000 1.054 76 A CA -0.082 52.046 52.037 0.151 0.000 0.724 76 A CB 1.769 20.814 19.000 0.074 0.000 1.267 76 A HN 0.128 nan 8.150 nan 0.000 0.418 77 R N 1.324 121.573 120.500 -0.417 0.000 2.105 77 R HA -0.122 4.219 4.340 0.002 0.000 0.239 77 R C 1.523 177.605 176.300 -0.363 0.000 1.135 77 R CA 2.312 57.934 56.100 -0.798 0.000 0.967 77 R CB -1.140 28.847 30.300 -0.522 0.000 0.861 77 R HN 0.807 nan 8.270 nan 0.000 0.442 78 M N 0.438 119.930 119.600 -0.181 0.000 2.374 78 M HA -0.032 4.449 4.480 0.002 0.000 0.264 78 M C 2.216 178.468 176.300 -0.080 0.000 1.067 78 M CA 1.113 56.352 55.300 -0.101 0.000 1.103 78 M CB -0.287 32.283 32.600 -0.050 0.000 1.402 78 M HN 0.225 nan 8.290 nan 0.000 0.444 79 V N 0.527 120.393 119.914 -0.080 0.000 2.302 79 V HA -0.153 3.968 4.120 0.002 0.000 0.243 79 V C 2.742 178.798 176.094 -0.064 0.000 1.036 79 V CA 1.736 64.010 62.300 -0.043 0.000 1.020 79 V CB -1.224 30.596 31.823 -0.004 0.000 0.657 79 V HN 0.455 nan 8.190 nan 0.000 0.453 80 A N -0.128 122.624 122.820 -0.113 0.000 1.903 80 A HA -0.314 4.007 4.320 0.002 0.000 0.219 80 A C 2.111 179.638 177.584 -0.095 0.000 1.191 80 A CA 2.364 54.332 52.037 -0.116 0.000 0.638 80 A CB -0.561 18.317 19.000 -0.204 0.000 0.823 80 A HN 0.663 nan 8.150 nan 0.000 0.451 81 E N -1.285 118.847 120.200 -0.114 0.000 2.358 81 E HA 0.006 4.357 4.350 0.002 0.000 0.195 81 E C 1.865 178.439 176.600 -0.044 0.000 1.010 81 E CA 0.414 56.767 56.400 -0.078 0.000 0.856 81 E CB -0.158 29.490 29.700 -0.088 0.000 0.795 81 E HN 0.631 nan 8.360 nan 0.000 0.504 82 G N 0.885 109.662 108.800 -0.038 0.000 2.777 82 G HA2 0.034 3.995 3.960 0.002 0.000 0.211 82 G HA3 0.034 3.995 3.960 0.002 0.000 0.211 82 G C 0.724 175.623 174.900 -0.001 0.000 1.149 82 G CA -0.296 44.797 45.100 -0.011 0.000 0.785 82 G HN 0.034 nan 8.290 nan 0.000 0.536 83 I N 2.135 122.697 120.570 -0.014 0.000 2.471 83 I HA 0.082 4.253 4.170 0.002 0.000 0.286 83 I C 0.047 176.159 176.117 -0.007 0.000 1.079 83 I CA -0.001 61.293 61.300 -0.010 0.000 1.398 83 I CB 1.218 39.204 38.000 -0.023 0.000 1.403 83 I HN -0.165 nan 8.210 nan 0.000 0.530 84 T N 7.293 121.848 114.554 0.002 0.000 2.738 84 T HA 0.150 4.501 4.350 0.002 0.000 0.294 84 T C 1.345 176.039 174.700 -0.010 0.000 0.914 84 T CA -0.609 61.491 62.100 0.000 0.000 1.052 84 T CB 0.475 69.350 68.868 0.011 0.000 0.897 84 T HN 0.419 nan 8.240 nan 0.000 0.522 85 R N 2.101 122.593 120.500 -0.014 0.000 2.105 85 R HA -0.088 4.253 4.340 0.002 0.000 0.239 85 R C 2.637 178.926 176.300 -0.018 0.000 1.135 85 R CA 1.441 57.531 56.100 -0.017 0.000 0.967 85 R CB -1.026 29.264 30.300 -0.017 0.000 0.861 85 R HN 0.730 nan 8.270 nan 0.000 0.442 86 S N 0.056 115.745 115.700 -0.018 0.000 2.515 86 S HA -0.021 4.450 4.470 0.002 0.000 0.231 86 S C 1.816 176.402 174.600 -0.023 0.000 0.987 86 S CA 0.534 58.721 58.200 -0.021 0.000 0.936 86 S CB -0.036 63.149 63.200 -0.025 0.000 0.766 86 S HN 0.257 nan 8.310 nan 0.000 0.528 87 R N 0.148 120.636 120.500 -0.021 0.000 2.173 87 R HA 0.348 4.689 4.340 0.002 0.000 0.208 87 R C 0.197 176.484 176.300 -0.022 0.000 1.035 87 R CA -0.030 56.057 56.100 -0.022 0.000 1.004 87 R CB -0.209 30.082 30.300 -0.016 0.000 0.917 87 R HN 0.384 nan 8.270 nan 0.000 0.462 88 L N 3.314 124.524 121.223 -0.021 0.000 2.525 88 L HA 0.026 4.367 4.340 0.002 0.000 0.278 88 L C -1.342 175.516 176.870 -0.021 0.000 1.218 88 L CA -0.861 53.966 54.840 -0.021 0.000 0.878 88 L CB 0.450 42.496 42.059 -0.022 0.000 1.127 88 L HN -0.029 nan 8.230 nan 0.000 0.492 89 P HA 0.091 nan 4.420 nan 0.000 0.257 89 P C 0.158 177.448 177.300 -0.017 0.000 1.241 89 P CA 0.304 63.393 63.100 -0.020 0.000 0.816 89 P CB 0.747 32.435 31.700 -0.020 0.000 1.150 90 A N 0.104 122.914 122.820 -0.017 0.000 2.843 90 A HA 0.376 4.697 4.320 0.002 0.000 0.248 90 A C -0.187 177.389 177.584 -0.014 0.000 0.904 90 A CA -0.148 51.881 52.037 -0.014 0.000 1.091 90 A CB -0.395 18.597 19.000 -0.012 0.000 1.208 90 A HN -0.134 nan 8.150 nan 0.000 0.476 91 D N 0.758 121.148 120.400 -0.016 0.000 2.911 91 D HA -0.157 4.484 4.640 0.002 0.000 0.227 91 D C -0.126 176.163 176.300 -0.019 0.000 1.164 91 D CA 1.123 55.113 54.000 -0.016 0.000 0.782 91 D CB -1.634 39.158 40.800 -0.012 0.000 1.094 91 D HN 0.763 nan 8.370 nan 0.000 0.425 92 N N 1.061 119.748 118.700 -0.022 0.000 2.356 92 N HA -0.039 4.702 4.740 0.002 0.000 0.252 92 N C 0.614 176.102 175.510 -0.038 0.000 1.241 92 N CA 0.378 53.411 53.050 -0.028 0.000 0.861 92 N CB 0.588 39.056 38.487 -0.031 0.000 1.075 92 N HN 0.180 nan 8.380 nan 0.000 0.461 93 R N 1.048 121.520 120.500 -0.047 0.000 2.490 93 R HA 0.263 4.605 4.340 0.002 0.000 0.280 93 R C -0.413 175.835 176.300 -0.086 0.000 1.077 93 R CA -0.389 55.672 56.100 -0.066 0.000 1.065 93 R CB 0.721 30.971 30.300 -0.084 0.000 1.003 93 R HN 0.267 nan 8.270 nan 0.000 0.470 94 V N 5.260 125.126 119.914 -0.081 0.000 2.347 94 V HA 0.324 4.445 4.120 0.002 0.000 0.280 94 V C 0.092 176.129 176.094 -0.094 0.000 1.021 94 V CA -0.517 61.731 62.300 -0.086 0.000 0.847 94 V CB 1.342 33.131 31.823 -0.056 0.000 0.990 94 V HN 0.577 nan 8.190 nan 0.000 0.444 95 I N 5.746 126.224 120.570 -0.154 0.000 2.354 95 I HA 0.461 4.632 4.170 0.002 0.000 0.292 95 I C -1.094 174.984 176.117 -0.065 0.000 0.989 95 I CA -0.541 60.648 61.300 -0.184 0.000 1.188 95 I CB 1.319 39.098 38.000 -0.369 0.000 1.342 95 I HN 0.671 nan 8.210 nan 0.000 0.457 96 Y N 5.326 125.576 120.300 -0.084 0.000 2.330 96 Y HA 0.329 4.880 4.550 0.002 0.000 0.324 96 Y C 0.141 176.096 175.900 0.092 0.000 1.093 96 Y CA -0.866 57.256 58.100 0.037 0.000 1.103 96 Y CB 1.707 40.179 38.460 0.020 0.000 1.183 96 Y HN 0.602 nan 8.280 nan 0.000 0.433 97 T N 2.204 116.529 114.554 -0.382 0.000 3.043 97 T HA 0.030 4.381 4.350 0.002 0.000 0.272 97 T C 1.139 175.625 174.700 -0.357 0.000 0.990 97 T CA 0.133 62.089 62.100 -0.241 0.000 0.897 97 T CB 0.136 69.053 68.868 0.081 0.000 1.111 97 T HN 0.510 nan 8.240 nan 0.000 0.529 98 L N 1.789 122.603 121.223 -0.681 0.000 2.353 98 L HA 0.237 4.578 4.340 0.002 0.000 0.220 98 L C 1.860 178.591 176.870 -0.230 0.000 1.133 98 L CA 1.191 55.814 54.840 -0.363 0.000 0.798 98 L CB -0.501 41.425 42.059 -0.221 0.000 0.922 98 L HN 0.216 nan 8.230 nan 0.000 0.445 99 S N -1.180 114.348 115.700 -0.287 0.000 2.557 99 S HA 0.056 4.527 4.470 0.002 0.000 0.223 99 S C 0.425 174.992 174.600 -0.055 0.000 0.969 99 S CA -0.416 57.736 58.200 -0.079 0.000 0.927 99 S CB -0.463 62.755 63.200 0.031 0.000 0.806 99 S HN 0.479 nan 8.310 nan 0.000 0.489 100 D N 2.641 122.993 120.400 -0.080 0.000 2.424 100 D HA 0.045 4.686 4.640 0.002 0.000 0.244 100 D C -1.640 174.646 176.300 -0.023 0.000 1.134 100 D CA -1.429 52.548 54.000 -0.038 0.000 0.881 100 D CB 1.427 42.208 40.800 -0.031 0.000 1.191 100 D HN 0.058 nan 8.370 nan 0.000 0.445 101 P HA -0.115 nan 4.420 nan 0.000 0.225 101 P C 1.069 178.364 177.300 -0.007 0.000 1.148 101 P CA 0.707 63.804 63.100 -0.005 0.000 0.779 101 P CB 0.044 31.745 31.700 0.001 0.000 0.780 102 S N -1.835 113.859 115.700 -0.010 0.000 2.593 102 S HA 0.039 4.510 4.470 0.002 0.000 0.217 102 S C 1.736 176.325 174.600 -0.018 0.000 0.966 102 S CA 0.008 58.202 58.200 -0.010 0.000 0.914 102 S CB -1.107 62.089 63.200 -0.007 0.000 0.776 102 S HN -0.077 nan 8.310 nan 0.000 0.523 103 V N 2.640 122.540 119.914 -0.025 0.000 2.488 103 V HA 0.039 4.160 4.120 0.002 0.000 0.246 103 V C -0.566 175.512 176.094 -0.027 0.000 1.046 103 V CA 1.182 63.462 62.300 -0.034 0.000 1.053 103 V CB -1.188 30.606 31.823 -0.049 0.000 0.679 103 V HN 0.373 nan 8.190 nan 0.000 0.458 104 P HA -0.117 nan 4.420 nan 0.000 0.216 104 P C 1.699 178.991 177.300 -0.013 0.000 1.153 104 P CA 1.116 64.208 63.100 -0.013 0.000 0.848 104 P CB 0.072 31.768 31.700 -0.007 0.000 0.787 105 E N -0.350 119.842 120.200 -0.012 0.000 2.023 105 E HA -0.180 4.171 4.350 0.002 0.000 0.196 105 E C 1.924 178.515 176.600 -0.015 0.000 1.003 105 E CA 1.037 57.430 56.400 -0.011 0.000 0.809 105 E CB -1.162 28.532 29.700 -0.009 0.000 0.755 105 E HN 0.008 nan 8.360 nan 0.000 0.449 106 L N 0.913 122.124 121.223 -0.019 0.000 2.013 106 L HA -0.200 4.142 4.340 0.002 0.000 0.212 106 L C 2.309 179.162 176.870 -0.029 0.000 1.073 106 L CA 2.314 57.139 54.840 -0.025 0.000 0.753 106 L CB -1.281 40.759 42.059 -0.032 0.000 0.890 106 L HN 0.131 nan 8.230 nan 0.000 0.432 107 A N -1.181 121.621 122.820 -0.030 0.000 1.940 107 A HA -0.261 4.060 4.320 0.002 0.000 0.219 107 A C 2.350 179.920 177.584 -0.023 0.000 1.176 107 A CA 2.028 54.047 52.037 -0.030 0.000 0.631 107 A CB -0.483 18.501 19.000 -0.027 0.000 0.814 107 A HN 0.507 nan 8.150 nan 0.000 0.446 108 K N -0.465 119.925 120.400 -0.018 0.000 2.155 108 K HA -0.053 4.268 4.320 0.002 0.000 0.203 108 K C 1.904 178.496 176.600 -0.014 0.000 1.052 108 K CA 1.217 57.495 56.287 -0.014 0.000 0.948 108 K CB -0.089 32.405 32.500 -0.011 0.000 0.728 108 K HN 0.456 nan 8.250 nan 0.000 0.448 109 K N 0.883 121.273 120.400 -0.016 0.000 2.167 109 K HA -0.021 4.300 4.320 0.002 0.000 0.203 109 K C 2.066 178.656 176.600 -0.017 0.000 1.052 109 K CA 1.021 57.300 56.287 -0.015 0.000 0.956 109 K CB 0.042 32.533 32.500 -0.014 0.000 0.735 109 K HN 0.292 nan 8.250 nan 0.000 0.451 110 I N -2.839 117.718 120.570 -0.021 0.000 3.860 110 I HA 0.260 4.431 4.170 0.002 0.000 0.319 110 I C 0.670 176.773 176.117 -0.023 0.000 1.279 110 I CA 0.347 61.633 61.300 -0.023 0.000 1.220 110 I CB 0.044 38.026 38.000 -0.031 0.000 1.027 110 I HN 0.166 nan 8.210 nan 0.000 0.428 111 G N 2.495 111.283 108.800 -0.020 0.000 2.249 111 G HA2 -0.351 3.610 3.960 0.002 0.000 0.273 111 G HA3 -0.351 3.610 3.960 0.002 0.000 0.273 111 G C -0.267 174.622 174.900 -0.020 0.000 1.036 111 G CA 0.781 45.870 45.100 -0.018 0.000 0.824 111 G HN 0.687 nan 8.290 nan 0.000 0.504 112 N N -1.559 117.127 118.700 -0.023 0.000 3.002 112 N HA 0.747 5.489 4.740 0.002 0.000 0.331 112 N C 0.786 176.283 175.510 -0.021 0.000 1.384 112 N CA -0.183 52.854 53.050 -0.023 0.000 0.780 112 N CB 1.074 39.541 38.487 -0.032 0.000 1.492 112 N HN 0.288 nan 8.380 nan 0.000 0.608 113 T N -1.619 112.923 114.554 -0.020 0.000 2.849 113 T HA 0.282 4.633 4.350 0.002 0.000 0.284 113 T C 1.083 175.764 174.700 -0.032 0.000 1.004 113 T CA -0.102 61.988 62.100 -0.016 0.000 1.021 113 T CB 1.160 70.025 68.868 -0.004 0.000 1.013 113 T HN 0.422 nan 8.240 nan 0.000 0.527 114 R N 0.416 120.902 120.500 -0.024 0.000 2.081 114 R HA -0.052 4.289 4.340 0.002 0.000 0.235 114 R C 2.929 179.196 176.300 -0.054 0.000 1.131 114 R CA 1.715 57.794 56.100 -0.034 0.000 0.960 114 R CB -0.637 29.654 30.300 -0.016 0.000 0.856 114 R HN 0.711 nan 8.270 nan 0.000 0.436 115 S N 0.162 115.839 115.700 -0.038 0.000 2.383 115 S HA -0.184 4.287 4.470 0.002 0.000 0.229 115 S C 1.923 176.442 174.600 -0.136 0.000 1.030 115 S CA 1.331 59.501 58.200 -0.051 0.000 1.002 115 S CB -0.157 63.035 63.200 -0.014 0.000 0.829 115 S HN 0.519 nan 8.310 nan 0.000 0.467 116 A N 1.357 124.104 122.820 -0.122 0.000 1.874 116 A HA 0.332 4.654 4.320 0.002 0.000 0.214 116 A C 2.354 179.819 177.584 -0.200 0.000 1.189 116 A CA 1.318 53.257 52.037 -0.164 0.000 0.615 116 A CB -1.082 17.862 19.000 -0.093 0.000 0.830 116 A HN 0.491 nan 8.150 nan 0.000 0.443 117 A N 0.052 122.788 122.820 -0.141 0.000 1.978 117 A HA 0.139 4.460 4.320 0.002 0.000 0.220 117 A C 2.376 179.856 177.584 -0.172 0.000 1.170 117 A CA 1.935 53.895 52.037 -0.127 0.000 0.636 117 A CB -0.889 18.062 19.000 -0.082 0.000 0.810 117 A HN 1.085 nan 8.150 nan 0.000 0.448 118 A N -0.859 121.835 122.820 -0.209 0.000 2.070 118 A HA 0.049 4.370 4.320 0.002 0.000 0.220 118 A C 1.801 179.141 177.584 -0.407 0.000 1.159 118 A CA 1.395 53.297 52.037 -0.225 0.000 0.656 118 A CB -0.427 18.462 19.000 -0.185 0.000 0.800 118 A HN 0.396 nan 8.150 nan 0.000 0.453 119 L N -0.275 120.578 121.223 -0.616 0.000 2.376 119 L HA -0.084 4.257 4.340 0.002 0.000 0.219 119 L C 1.471 178.123 176.870 -0.364 0.000 1.133 119 L CA 1.414 55.676 54.840 -0.963 0.000 0.816 119 L CB -0.560 40.995 42.059 -0.840 0.000 0.933 119 L HN 0.232 nan 8.230 nan 0.000 0.449 120 D N -0.893 119.391 120.400 -0.194 0.000 2.218 120 D HA -0.117 4.524 4.640 0.002 0.000 0.204 120 D C 1.930 178.252 176.300 0.036 0.000 0.976 120 D CA 0.936 54.903 54.000 -0.056 0.000 0.853 120 D CB 0.067 40.840 40.800 -0.046 0.000 0.939 120 D HN 0.164 nan 8.370 nan 0.000 0.481 121 L N -1.060 120.205 121.223 0.071 0.000 2.492 121 L HA 0.037 4.378 4.340 0.002 0.000 0.223 121 L C 1.417 178.512 176.870 0.375 0.000 1.132 121 L CA 0.356 55.307 54.840 0.184 0.000 0.850 121 L CB -0.382 41.768 42.059 0.153 0.000 0.966 121 L HN 0.122 nan 8.230 nan 0.000 0.454 122 W N -0.510 120.830 121.300 0.067 0.000 2.584 122 W HA 0.098 4.759 4.660 0.001 0.000 0.264 122 W C 2.081 178.665 176.519 0.108 0.000 1.264 122 W CA -0.016 57.390 57.345 0.103 0.000 1.306 122 W CB -0.736 28.757 29.460 0.054 0.000 1.110 122 W HN 0.087 nan 8.180 nan 0.000 0.606 123 L N 0.580 121.974 121.223 0.284 0.000 2.043 123 L HA -0.200 4.141 4.340 0.002 0.000 0.212 123 L C -0.244 176.667 176.870 0.068 0.000 1.075 123 L CA 1.425 56.356 54.840 0.153 0.000 0.752 123 L CB -2.067 40.045 42.059 0.088 0.000 0.891 123 L HN -0.135 nan 8.230 nan 0.000 0.432 124 P HA -0.094 nan 4.420 nan 0.000 0.234 124 P C 0.792 177.863 177.300 -0.382 0.000 1.167 124 P CA 1.269 64.234 63.100 -0.225 0.000 0.763 124 P CB 0.045 31.534 31.700 -0.351 0.000 0.835 125 H N -2.794 116.305 119.070 0.048 0.000 3.170 125 H HA 0.274 4.831 4.556 0.002 0.000 0.264 125 H C 1.617 176.946 175.328 0.002 0.000 1.113 125 H CA -0.208 55.845 56.048 0.008 0.000 1.194 125 H CB 0.441 30.186 29.762 -0.029 0.000 1.553 125 H HN 0.128 nan 8.280 nan 0.000 0.538 126 I N 1.344 121.995 120.570 0.134 0.000 2.439 126 I HA -0.087 4.084 4.170 0.002 0.000 0.251 126 I C 0.978 177.141 176.117 0.078 0.000 1.139 126 I CA 0.608 61.979 61.300 0.118 0.000 1.438 126 I CB 0.295 38.405 38.000 0.183 0.000 1.085 126 I HN 0.075 nan 8.210 nan 0.000 0.427 127 E N 0.686 120.923 120.200 0.061 0.000 2.406 127 E HA 0.096 4.447 4.350 0.002 0.000 0.258 127 E C 0.959 177.581 176.600 0.037 0.000 1.043 127 E CA 0.814 57.242 56.400 0.046 0.000 0.929 127 E CB 0.064 29.783 29.700 0.032 0.000 0.969 127 E HN 0.522 nan 8.360 nan 0.000 0.462 128 G N 3.318 112.140 108.800 0.037 0.000 2.179 128 G HA2 -0.348 3.613 3.960 0.002 0.000 0.260 128 G HA3 -0.348 3.613 3.960 0.002 0.000 0.260 128 G C 0.299 175.210 174.900 0.019 0.000 0.977 128 G CA 0.468 45.584 45.100 0.027 0.000 0.641 128 G HN 0.810 nan 8.290 nan 0.000 0.533 129 S N -0.030 115.681 115.700 0.020 0.000 2.608 129 S HA 0.674 5.146 4.470 0.002 0.000 0.261 129 S C 0.431 175.027 174.600 -0.007 0.000 1.314 129 S CA -0.533 57.663 58.200 -0.006 0.000 0.992 129 S CB 1.305 64.488 63.200 -0.029 0.000 0.935 129 S HN 0.511 nan 8.310 nan 0.000 0.564 130 I N 1.989 122.538 120.570 -0.035 0.000 2.321 130 I HA 0.320 4.491 4.170 0.002 0.000 0.291 130 I C -0.435 175.646 176.117 -0.060 0.000 0.998 130 I CA -0.679 60.605 61.300 -0.027 0.000 1.227 130 I CB 0.996 38.977 38.000 -0.031 0.000 1.368 130 I HN 0.442 nan 8.210 nan 0.000 0.466 131 V N 5.927 125.835 119.914 -0.010 0.000 2.407 131 V HA 0.606 4.727 4.120 0.002 0.000 0.278 131 V C 0.487 176.600 176.094 0.031 0.000 1.037 131 V CA -0.523 61.774 62.300 -0.006 0.000 0.900 131 V CB 1.515 33.414 31.823 0.126 0.000 0.983 131 V HN 0.869 nan 8.190 nan 0.000 0.459 132 A N 6.893 129.721 122.820 0.013 0.000 2.409 132 A HA 0.781 5.102 4.320 0.002 0.000 0.300 132 A C -0.739 176.905 177.584 0.100 0.000 1.273 132 A CA -0.340 51.723 52.037 0.044 0.000 0.774 132 A CB 0.292 19.295 19.000 0.006 0.000 1.144 132 A HN 0.760 nan 8.150 nan 0.000 0.472 133 I N 2.781 123.415 120.570 0.106 0.000 2.359 133 I HA 0.398 4.569 4.170 0.002 0.000 0.284 133 I C 1.184 177.336 176.117 0.059 0.000 1.018 133 I CA -0.143 61.222 61.300 0.109 0.000 1.173 133 I CB 2.011 40.062 38.000 0.084 0.000 1.326 133 I HN 0.700 nan 8.210 nan 0.000 0.462 134 G N 3.769 112.605 108.800 0.060 0.000 3.062 134 G HA2 -0.030 3.931 3.960 0.002 0.000 0.228 134 G HA3 -0.030 3.931 3.960 0.002 0.000 0.228 134 G C 0.776 175.693 174.900 0.027 0.000 1.094 134 G CA 0.114 45.236 45.100 0.037 0.000 0.782 134 G HN 0.532 nan 8.290 nan 0.000 0.541 135 N N -0.139 118.580 118.700 0.032 0.000 2.575 135 N HA 0.152 4.893 4.740 0.002 0.000 0.258 135 N C 0.517 176.037 175.510 0.017 0.000 1.019 135 N CA 0.493 53.560 53.050 0.029 0.000 0.909 135 N CB 0.341 38.856 38.487 0.046 0.000 1.728 135 N HN 0.044 nan 8.380 nan 0.000 0.604 136 A N 2.015 124.843 122.820 0.013 0.000 2.366 136 A HA 0.530 4.851 4.320 0.002 0.000 0.322 136 A C -1.797 175.756 177.584 -0.053 0.000 1.397 136 A CA -1.190 50.845 52.037 -0.003 0.000 0.984 136 A CB 0.854 19.856 19.000 0.002 0.000 1.149 136 A HN 0.174 nan 8.150 nan 0.000 0.540 137 P HA -0.164 nan 4.420 nan 0.000 0.218 137 P C 1.685 178.901 177.300 -0.140 0.000 1.148 137 P CA 2.068 65.070 63.100 -0.164 0.000 0.822 137 P CB -0.050 31.604 31.700 -0.076 0.000 0.784 138 T N -3.068 111.508 114.554 0.037 0.000 2.915 138 T HA -0.008 4.343 4.350 0.002 0.000 0.269 138 T C 1.878 176.566 174.700 -0.021 0.000 1.071 138 T CA 1.088 63.254 62.100 0.111 0.000 1.132 138 T CB -0.968 67.946 68.868 0.075 0.000 0.878 138 T HN 0.013 nan 8.240 nan 0.000 0.479 139 A N 1.287 124.044 122.820 -0.105 0.000 1.897 139 A HA 0.277 4.598 4.320 0.002 0.000 0.215 139 A C 2.370 179.792 177.584 -0.271 0.000 1.181 139 A CA 0.818 52.739 52.037 -0.194 0.000 0.620 139 A CB -0.818 18.080 19.000 -0.171 0.000 0.821 139 A HN 0.494 nan 8.150 nan 0.000 0.443 140 L N -1.604 119.424 121.223 -0.325 0.000 2.056 140 L HA -0.132 4.209 4.340 0.002 0.000 0.207 140 L C 2.471 178.791 176.870 -0.917 0.000 1.078 140 L CA 1.560 56.058 54.840 -0.570 0.000 0.749 140 L CB -0.384 41.343 42.059 -0.554 0.000 0.901 140 L HN 0.509 nan 8.230 nan 0.000 0.433 141 F N -0.227 119.429 119.950 -0.491 0.000 2.134 141 F HA -0.283 4.245 4.527 0.002 0.000 0.299 141 F C 2.792 178.429 175.800 -0.270 0.000 1.097 141 F CA 1.062 58.865 58.000 -0.328 0.000 1.264 141 F CB -0.139 38.819 39.000 -0.070 0.000 1.001 141 F HN 0.084 nan 8.300 nan 0.000 0.479 142 R N 0.875 121.337 120.500 -0.063 0.000 2.092 142 R HA -0.162 4.179 4.340 0.002 0.000 0.231 142 R C 1.974 178.207 176.300 -0.113 0.000 1.119 142 R CA 1.179 57.233 56.100 -0.076 0.000 0.970 142 R CB -0.952 29.274 30.300 -0.124 0.000 0.864 142 R HN 0.273 nan 8.270 nan 0.000 0.440 143 L N -0.096 120.985 121.223 -0.237 0.000 2.042 143 L HA -0.096 4.245 4.340 0.002 0.000 0.210 143 L C 1.657 178.527 176.870 0.001 0.000 1.076 143 L CA 1.749 56.493 54.840 -0.159 0.000 0.749 143 L CB -0.645 41.291 42.059 -0.205 0.000 0.893 143 L HN 0.142 nan 8.230 nan 0.000 0.432 144 F N 0.345 120.325 119.950 0.049 0.000 2.134 144 F HA -0.165 4.364 4.527 0.002 0.000 0.299 144 F C 2.486 178.312 175.800 0.042 0.000 1.097 144 F CA 1.359 59.391 58.000 0.053 0.000 1.264 144 F CB -1.169 37.879 39.000 0.081 0.000 1.001 144 F HN 0.226 nan 8.300 nan 0.000 0.479 145 E N 0.300 120.633 120.200 0.222 0.000 2.058 145 E HA -0.199 4.152 4.350 0.002 0.000 0.194 145 E C 2.331 178.978 176.600 0.078 0.000 0.997 145 E CA 1.284 57.755 56.400 0.118 0.000 0.801 145 E CB -0.428 29.314 29.700 0.071 0.000 0.746 145 E HN 0.358 nan 8.360 nan 0.000 0.450 146 L N 0.516 121.775 121.223 0.060 0.000 2.141 146 L HA -0.158 4.183 4.340 0.002 0.000 0.209 146 L C 2.395 179.306 176.870 0.068 0.000 1.094 146 L CA 0.716 55.582 54.840 0.044 0.000 0.763 146 L CB -0.260 41.812 42.059 0.021 0.000 0.908 146 L HN 0.181 nan 8.230 nan 0.000 0.437 147 L N -0.703 120.580 121.223 0.100 0.000 2.179 147 L HA -0.136 4.205 4.340 0.002 0.000 0.208 147 L C 1.947 178.868 176.870 0.086 0.000 1.096 147 L CA 0.731 55.635 54.840 0.107 0.000 0.779 147 L CB -0.343 41.805 42.059 0.150 0.000 0.922 147 L HN 0.231 nan 8.230 nan 0.000 0.443 148 D N 0.171 120.623 120.400 0.088 0.000 2.234 148 D HA -0.043 4.598 4.640 0.002 0.000 0.205 148 D C 2.058 178.385 176.300 0.046 0.000 0.962 148 D CA 1.060 55.098 54.000 0.062 0.000 0.855 148 D CB 0.200 41.037 40.800 0.062 0.000 0.951 148 D HN 0.221 nan 8.370 nan 0.000 0.500 149 A N -0.170 122.678 122.820 0.047 0.000 2.235 149 A HA 0.360 4.681 4.320 0.002 0.000 0.208 149 A C 1.658 179.261 177.584 0.033 0.000 1.172 149 A CA 1.129 53.187 52.037 0.034 0.000 0.786 149 A CB -0.250 18.767 19.000 0.030 0.000 0.804 149 A HN 0.246 nan 8.150 nan 0.000 0.479 150 G N -2.040 106.784 108.800 0.041 0.000 2.130 150 G HA2 0.156 4.118 3.960 0.002 0.000 0.216 150 G HA3 0.156 4.118 3.960 0.002 0.000 0.216 150 G C 0.369 175.294 174.900 0.042 0.000 0.999 150 G CA 0.141 45.264 45.100 0.038 0.000 0.686 150 G HN 1.557 nan 8.290 nan 0.000 0.515 151 A N 0.443 123.294 122.820 0.051 0.000 2.520 151 A HA 0.580 4.901 4.320 0.002 0.000 0.235 151 A C -0.929 176.692 177.584 0.061 0.000 1.065 151 A CA -0.041 52.030 52.037 0.058 0.000 0.764 151 A CB -0.026 19.017 19.000 0.072 0.000 1.002 151 A HN 0.267 nan 8.150 nan 0.000 0.502 152 P HA 0.144 nan 4.420 nan 0.000 0.268 152 P C -0.611 176.732 177.300 0.071 0.000 1.208 152 P CA 0.076 63.209 63.100 0.055 0.000 0.777 152 P CB 0.378 32.106 31.700 0.046 0.000 0.875 153 K N 3.596 124.035 120.400 0.066 0.000 2.234 153 K HA 0.333 4.654 4.320 0.002 0.000 0.282 153 K C -2.198 174.446 176.600 0.074 0.000 1.039 153 K CA -1.781 54.552 56.287 0.077 0.000 0.928 153 K CB 0.072 32.614 32.500 0.070 0.000 1.039 153 K HN 0.351 nan 8.250 nan 0.000 0.470 154 P HA -0.076 nan 4.420 nan 0.000 0.270 154 P C -0.060 177.279 177.300 0.065 0.000 1.227 154 P CA 0.067 63.212 63.100 0.075 0.000 0.788 154 P CB 0.617 32.373 31.700 0.093 0.000 0.926 155 A N 1.098 123.947 122.820 0.048 0.000 2.016 155 A HA 0.162 4.483 4.320 0.002 0.000 0.217 155 A C 0.567 178.180 177.584 0.050 0.000 1.162 155 A CA 1.256 53.318 52.037 0.041 0.000 0.662 155 A CB -0.545 18.470 19.000 0.025 0.000 0.812 155 A HN 0.510 nan 8.150 nan 0.000 0.450 156 L N -1.382 119.876 121.223 0.058 0.000 2.592 156 L HA 0.544 4.885 4.340 0.002 0.000 0.258 156 L C -1.885 175.040 176.870 0.090 0.000 0.926 156 L CA -0.269 54.614 54.840 0.072 0.000 0.885 156 L CB 1.596 43.682 42.059 0.044 0.000 1.380 156 L HN 0.134 nan 8.230 nan 0.000 0.415 157 I N 5.598 126.248 120.570 0.134 0.000 2.389 157 I HA 0.444 4.615 4.170 0.002 0.000 0.288 157 I C -0.604 175.605 176.117 0.153 0.000 0.999 157 I CA -0.440 60.947 61.300 0.146 0.000 1.129 157 I CB 1.677 39.785 38.000 0.180 0.000 1.288 157 I HN 0.458 nan 8.210 nan 0.000 0.444 158 I N 5.807 126.445 120.570 0.112 0.000 2.306 158 I HA 0.316 4.487 4.170 0.002 0.000 0.288 158 I C 0.629 176.803 176.117 0.096 0.000 1.036 158 I CA -0.142 61.220 61.300 0.102 0.000 1.221 158 I CB 1.163 39.202 38.000 0.066 0.000 1.385 158 I HN 0.659 nan 8.210 nan 0.000 0.472 159 G N 6.923 115.787 108.800 0.107 0.000 2.716 159 G HA2 0.573 4.534 3.960 0.002 0.000 0.333 159 G HA3 0.573 4.534 3.960 0.002 0.000 0.333 159 G C -0.037 174.893 174.900 0.050 0.000 1.168 159 G CA -0.366 44.774 45.100 0.066 0.000 1.064 159 G HN 0.615 nan 8.290 nan 0.000 0.479 160 M N 3.256 122.875 119.600 0.032 0.000 3.002 160 M HA 0.195 4.676 4.480 0.002 0.000 0.398 160 M C -2.512 173.789 176.300 0.002 0.000 1.366 160 M CA -1.247 54.067 55.300 0.023 0.000 0.824 160 M CB 1.758 34.379 32.600 0.034 0.000 1.414 160 M HN 0.256 nan 8.290 nan 0.000 0.501 161 P HA 0.074 nan 4.420 nan 0.000 0.269 161 P C -0.397 176.884 177.300 -0.032 0.000 1.215 161 P CA 0.129 63.215 63.100 -0.025 0.000 0.780 161 P CB 1.741 33.409 31.700 -0.055 0.000 0.898 162 V N 1.450 121.350 119.914 -0.023 0.000 2.881 162 V HA 0.856 4.977 4.120 0.002 0.000 0.316 162 V C 0.313 176.383 176.094 -0.040 0.000 1.070 162 V CA 0.681 62.957 62.300 -0.040 0.000 0.976 162 V CB 1.077 32.888 31.823 -0.020 0.000 1.038 162 V HN 1.071 nan 8.190 nan 0.000 0.446 163 G N 3.903 112.631 108.800 -0.119 0.000 2.315 163 G HA2 -0.037 3.924 3.960 0.002 0.000 0.296 163 G HA3 -0.037 3.924 3.960 0.002 0.000 0.296 163 G C -0.693 174.039 174.900 -0.280 0.000 1.289 163 G CA 0.026 45.072 45.100 -0.090 0.000 0.996 163 G HN 0.677 nan 8.290 nan 0.000 0.487 164 F N -0.509 119.457 119.950 0.025 0.000 2.724 164 F HA 0.476 5.004 4.527 0.002 0.000 0.306 164 F C 0.943 176.765 175.800 0.037 0.000 1.100 164 F CA -0.004 58.013 58.000 0.027 0.000 1.255 164 F CB 1.487 40.500 39.000 0.022 0.000 1.072 164 F HN 0.291 nan 8.300 nan 0.000 0.589 165 V N 0.035 120.062 119.914 0.188 0.000 2.419 165 V HA 0.599 4.720 4.120 0.002 0.000 0.287 165 V C 0.590 176.767 176.094 0.138 0.000 1.017 165 V CA -0.217 62.171 62.300 0.147 0.000 0.844 165 V CB 0.726 32.629 31.823 0.133 0.000 1.011 165 V HN 0.397 nan 8.190 nan 0.000 0.429 166 G N 4.202 113.097 108.800 0.157 0.000 2.268 166 G HA2 -0.242 3.719 3.960 0.002 0.000 0.240 166 G HA3 -0.242 3.719 3.960 0.002 0.000 0.240 166 G C 1.050 176.004 174.900 0.089 0.000 1.010 166 G CA 0.651 45.900 45.100 0.249 0.000 0.618 166 G HN 1.237 nan 8.290 nan 0.000 0.516 167 A N 0.883 123.717 122.820 0.023 0.000 1.845 167 A HA 0.426 4.747 4.320 0.002 0.000 0.215 167 A C 2.908 180.458 177.584 -0.058 0.000 1.195 167 A CA 3.293 55.299 52.037 -0.051 0.000 0.616 167 A CB -1.145 17.821 19.000 -0.057 0.000 0.832 167 A HN 1.846 nan 8.150 nan 0.000 0.443 168 A N -0.202 122.599 122.820 -0.033 0.000 1.873 168 A HA -0.228 4.093 4.320 0.002 0.000 0.218 168 A C 1.896 179.482 177.584 0.004 0.000 1.193 168 A CA 2.215 54.239 52.037 -0.021 0.000 0.629 168 A CB -0.687 18.304 19.000 -0.015 0.000 0.826 168 A HN 0.555 nan 8.150 nan 0.000 0.447 169 E N 0.347 120.579 120.200 0.054 0.000 2.051 169 E HA -0.147 4.204 4.350 0.002 0.000 0.192 169 E C 2.453 179.109 176.600 0.094 0.000 0.991 169 E CA 1.750 58.225 56.400 0.126 0.000 0.799 169 E CB -0.306 29.554 29.700 0.266 0.000 0.748 169 E HN 0.803 nan 8.360 nan 0.000 0.449 170 S N 0.763 116.395 115.700 -0.113 0.000 2.382 170 S HA -0.171 4.300 4.470 0.002 0.000 0.228 170 S C 1.754 176.322 174.600 -0.053 0.000 1.027 170 S CA 1.055 59.032 58.200 -0.370 0.000 0.991 170 S CB -0.196 62.395 63.200 -1.015 0.000 0.823 170 S HN 0.117 nan 8.310 nan 0.000 0.469 171 K N 1.016 121.378 120.400 -0.063 0.000 2.103 171 K HA -0.007 4.314 4.320 0.002 0.000 0.204 171 K C 1.662 178.247 176.600 -0.026 0.000 1.052 171 K CA 1.296 57.571 56.287 -0.020 0.000 0.945 171 K CB -0.229 32.261 32.500 -0.016 0.000 0.722 171 K HN 0.327 nan 8.250 nan 0.000 0.443 172 D N 0.994 121.381 120.400 -0.022 0.000 2.117 172 D HA -0.160 4.481 4.640 0.002 0.000 0.198 172 D C 1.798 178.046 176.300 -0.086 0.000 0.982 172 D CA 0.978 54.952 54.000 -0.043 0.000 0.828 172 D CB -0.019 40.771 40.800 -0.016 0.000 0.967 172 D HN 0.283 nan 8.370 nan 0.000 0.464 173 E N 0.171 120.339 120.200 -0.054 0.000 2.058 173 E HA -0.200 4.152 4.350 0.002 0.000 0.194 173 E C 2.079 178.478 176.600 -0.335 0.000 0.997 173 E CA 0.627 56.922 56.400 -0.174 0.000 0.801 173 E CB -0.098 29.521 29.700 -0.136 0.000 0.746 173 E HN 0.044 nan 8.360 nan 0.000 0.450 174 L N 0.982 122.104 121.223 -0.169 0.000 1.990 174 L HA -0.179 4.163 4.340 0.002 0.000 0.213 174 L C 2.291 178.842 176.870 -0.531 0.000 1.072 174 L CA 2.501 57.240 54.840 -0.170 0.000 0.755 174 L CB -1.059 41.030 42.059 0.049 0.000 0.889 174 L HN 0.219 nan 8.230 nan 0.000 0.432 175 A N -0.893 121.559 122.820 -0.614 0.000 1.930 175 A HA -0.035 4.286 4.320 0.002 0.000 0.217 175 A C 2.405 179.728 177.584 -0.436 0.000 1.175 175 A CA 1.712 53.206 52.037 -0.905 0.000 0.627 175 A CB -1.054 17.705 19.000 -0.402 0.000 0.815 175 A HN 0.591 nan 8.150 nan 0.000 0.443 176 A N -0.908 121.743 122.820 -0.281 0.000 1.930 176 A HA 0.006 4.327 4.320 0.002 0.000 0.217 176 A C 1.047 178.529 177.584 -0.170 0.000 1.175 176 A CA 1.551 53.484 52.037 -0.174 0.000 0.627 176 A CB -0.181 18.733 19.000 -0.142 0.000 0.815 176 A HN 0.522 nan 8.150 nan 0.000 0.443 177 N N -1.144 117.411 118.700 -0.243 0.000 2.701 177 N HA 0.087 4.828 4.740 0.002 0.000 0.258 177 N C -0.019 175.355 175.510 -0.226 0.000 1.262 177 N CA 0.472 53.403 53.050 -0.200 0.000 0.780 177 N CB 0.827 39.195 38.487 -0.199 0.000 1.380 177 N HN 0.048 nan 8.380 nan 0.000 0.548 178 S N 1.888 117.513 115.700 -0.125 0.000 2.631 178 S HA 0.141 4.612 4.470 0.002 0.000 0.217 178 S C 0.651 175.282 174.600 0.053 0.000 0.958 178 S CA -0.090 58.093 58.200 -0.028 0.000 0.920 178 S CB -0.046 63.201 63.200 0.078 0.000 0.776 178 S HN 0.549 nan 8.310 nan 0.000 0.517 179 R N 0.286 120.794 120.500 0.014 0.000 3.758 179 R HA -0.149 4.192 4.340 0.002 0.000 0.299 179 R C 1.126 177.463 176.300 0.062 0.000 1.182 179 R CA 0.893 57.017 56.100 0.040 0.000 0.809 179 R CB -2.189 28.154 30.300 0.071 0.000 1.249 179 R HN 1.187 nan 8.270 nan 0.000 0.497 180 G N -2.746 106.095 108.800 0.068 0.000 2.176 180 G HA2 -0.276 3.685 3.960 0.002 0.000 0.232 180 G HA3 -0.276 3.685 3.960 0.002 0.000 0.232 180 G C 0.095 175.050 174.900 0.092 0.000 0.986 180 G CA -0.187 44.956 45.100 0.071 0.000 0.643 180 G HN 0.348 nan 8.290 nan 0.000 0.522 181 V N 2.128 122.113 119.914 0.119 0.000 2.481 181 V HA 0.515 4.636 4.120 0.002 0.000 0.286 181 V C -1.618 174.591 176.094 0.191 0.000 1.042 181 V CA -1.710 60.672 62.300 0.137 0.000 0.928 181 V CB 1.601 33.511 31.823 0.145 0.000 0.986 181 V HN 0.086 nan 8.190 nan 0.000 0.462 182 P HA 0.220 nan 4.420 nan 0.000 0.269 182 P C -1.363 176.061 177.300 0.207 0.000 1.209 182 P CA 0.250 63.426 63.100 0.126 0.000 0.776 182 P CB 0.159 31.891 31.700 0.053 0.000 0.876 183 Y N -0.442 119.914 120.300 0.092 0.000 2.588 183 Y HA 0.786 5.337 4.550 0.001 0.000 0.343 183 Y C -1.625 174.354 175.900 0.131 0.000 1.065 183 Y CA -1.530 56.631 58.100 0.102 0.000 1.038 183 Y CB 0.964 39.483 38.460 0.099 0.000 1.297 183 Y HN 0.061 nan 8.280 nan 0.000 0.467 184 V N 4.598 124.654 119.914 0.236 0.000 2.623 184 V HA 0.586 4.707 4.120 0.002 0.000 0.304 184 V C -0.277 175.976 176.094 0.265 0.000 1.054 184 V CA -0.727 61.705 62.300 0.219 0.000 0.882 184 V CB 1.474 33.366 31.823 0.115 0.000 1.002 184 V HN 0.909 nan 8.190 nan 0.000 0.424 185 I N 1.874 122.618 120.570 0.290 0.000 3.002 185 I HA 0.855 5.026 4.170 0.002 0.000 0.310 185 I C -1.090 175.116 176.117 0.148 0.000 1.087 185 I CA -1.164 60.251 61.300 0.191 0.000 1.017 185 I CB 2.533 40.634 38.000 0.168 0.000 1.226 185 I HN 0.249 nan 8.210 nan 0.000 0.443 186 V N 3.590 123.559 119.914 0.093 0.000 2.347 186 V HA 0.457 4.578 4.120 0.002 0.000 0.280 186 V C 0.340 176.458 176.094 0.039 0.000 1.021 186 V CA -0.540 61.800 62.300 0.067 0.000 0.847 186 V CB 1.039 32.889 31.823 0.045 0.000 0.990 186 V HN 0.696 nan 8.190 nan 0.000 0.444 187 R N 2.812 123.334 120.500 0.037 0.000 2.679 187 R HA 0.586 4.927 4.340 0.002 0.000 0.269 187 R C 1.020 177.315 176.300 -0.009 0.000 1.076 187 R CA 0.788 56.896 56.100 0.014 0.000 1.160 187 R CB 0.622 30.931 30.300 0.015 0.000 1.054 187 R HN 1.110 nan 8.270 nan 0.000 0.507 188 G N 0.936 109.722 108.800 -0.024 0.000 2.499 188 G HA2 -0.312 3.649 3.960 0.002 0.000 0.232 188 G HA3 -0.312 3.649 3.960 0.002 0.000 0.232 188 G C 0.276 175.124 174.900 -0.087 0.000 1.251 188 G CA 0.014 45.085 45.100 -0.049 0.000 0.917 188 G HN 0.627 nan 8.290 nan 0.000 0.580 189 R N 0.388 120.804 120.500 -0.140 0.000 2.210 189 R HA 0.170 4.511 4.340 0.002 0.000 0.203 189 R C 1.611 177.798 176.300 -0.188 0.000 1.010 189 R CA 0.454 56.407 56.100 -0.244 0.000 1.008 189 R CB 0.036 30.064 30.300 -0.453 0.000 0.923 189 R HN 0.450 nan 8.270 nan 0.000 0.469 190 R N -0.059 120.373 120.500 -0.113 0.000 2.637 190 R HA 0.392 4.733 4.340 0.002 0.000 0.269 190 R C 0.384 176.658 176.300 -0.043 0.000 1.089 190 R CA 0.430 56.488 56.100 -0.070 0.000 1.177 190 R CB 0.952 31.227 30.300 -0.040 0.000 1.091 190 R HN 0.226 nan 8.270 nan 0.000 0.540 191 G N -1.192 107.592 108.800 -0.025 0.000 2.439 191 G HA2 0.374 4.335 3.960 0.002 0.000 0.186 191 G HA3 0.374 4.335 3.960 0.002 0.000 0.186 191 G C -0.561 174.338 174.900 -0.002 0.000 1.260 191 G CA -0.149 44.946 45.100 -0.009 0.000 1.020 191 G HN 1.010 nan 8.290 nan 0.000 0.470 192 G N -1.920 106.883 108.800 0.004 0.000 2.462 192 G HA2 0.370 4.331 3.960 0.002 0.000 0.685 192 G HA3 0.370 4.331 3.960 0.002 0.000 0.685 192 G C 0.881 175.789 174.900 0.013 0.000 1.295 192 G CA 0.528 45.634 45.100 0.009 0.000 0.941 192 G HN 1.735 nan 8.290 nan 0.000 0.554 193 S N -0.071 115.636 115.700 0.012 0.000 2.402 193 S HA 0.057 4.528 4.470 0.002 0.000 0.229 193 S C 2.780 177.386 174.600 0.010 0.000 1.021 193 S CA 2.319 60.525 58.200 0.009 0.000 0.974 193 S CB -0.375 62.825 63.200 -0.000 0.000 0.800 193 S HN 1.654 nan 8.310 nan 0.000 0.484 194 A N 1.609 124.434 122.820 0.009 0.000 1.898 194 A HA 0.033 4.354 4.320 0.002 0.000 0.216 194 A C 2.142 179.740 177.584 0.024 0.000 1.181 194 A CA 1.194 53.239 52.037 0.014 0.000 0.620 194 A CB -0.552 18.451 19.000 0.005 0.000 0.819 194 A HN 0.437 nan 8.150 nan 0.000 0.442 195 M N -0.817 118.796 119.600 0.021 0.000 2.175 195 M HA -0.114 4.367 4.480 0.002 0.000 0.264 195 M C 2.140 178.460 176.300 0.034 0.000 1.063 195 M CA 1.834 57.151 55.300 0.029 0.000 1.119 195 M CB -0.532 32.082 32.600 0.023 0.000 1.377 195 M HN 0.434 nan 8.290 nan 0.000 0.415 196 T N 0.536 115.107 114.554 0.029 0.000 2.812 196 T HA 0.007 4.358 4.350 0.002 0.000 0.264 196 T C 1.853 176.569 174.700 0.026 0.000 1.042 196 T CA 1.373 63.490 62.100 0.030 0.000 1.140 196 T CB -0.181 68.705 68.868 0.030 0.000 0.870 196 T HN 0.464 nan 8.240 nan 0.000 0.445 197 A N 1.291 124.125 122.820 0.023 0.000 1.969 197 A HA 0.284 4.605 4.320 0.002 0.000 0.218 197 A C 2.561 180.165 177.584 0.033 0.000 1.169 197 A CA 1.544 53.593 52.037 0.019 0.000 0.635 197 A CB -0.859 18.149 19.000 0.014 0.000 0.810 197 A HN 0.480 nan 8.150 nan 0.000 0.445 198 A N -0.161 122.687 122.820 0.047 0.000 1.969 198 A HA 0.230 4.551 4.320 0.002 0.000 0.218 198 A C 2.413 180.027 177.584 0.051 0.000 1.169 198 A CA 1.754 53.832 52.037 0.068 0.000 0.635 198 A CB -0.768 18.286 19.000 0.090 0.000 0.810 198 A HN 0.945 nan 8.150 nan 0.000 0.445 199 A N -0.638 122.204 122.820 0.037 0.000 1.929 199 A HA 0.086 4.407 4.320 0.002 0.000 0.216 199 A C 2.175 179.766 177.584 0.012 0.000 1.176 199 A CA 1.590 53.642 52.037 0.025 0.000 0.628 199 A CB -0.662 18.354 19.000 0.028 0.000 0.816 199 A HN 0.328 nan 8.150 nan 0.000 0.444 200 V N 0.852 120.773 119.914 0.012 0.000 2.379 200 V HA -0.205 3.916 4.120 0.002 0.000 0.245 200 V C 2.238 178.331 176.094 -0.002 0.000 1.044 200 V CA 1.950 64.250 62.300 0.001 0.000 1.036 200 V CB -0.896 30.925 31.823 -0.005 0.000 0.664 200 V HN 0.522 nan 8.190 nan 0.000 0.453 201 N N 0.716 119.421 118.700 0.010 0.000 2.149 201 N HA -0.129 4.612 4.740 0.002 0.000 0.188 201 N C 1.850 177.360 175.510 0.000 0.000 1.019 201 N CA 1.672 54.729 53.050 0.012 0.000 0.857 201 N CB -0.424 38.085 38.487 0.037 0.000 0.997 201 N HN 0.500 nan 8.380 nan 0.000 0.426 202 A N 0.819 123.640 122.820 0.001 0.000 1.930 202 A HA 0.006 4.327 4.320 0.002 0.000 0.217 202 A C 2.290 179.855 177.584 -0.032 0.000 1.175 202 A CA 0.772 52.797 52.037 -0.020 0.000 0.627 202 A CB -0.527 18.465 19.000 -0.013 0.000 0.815 202 A HN 0.216 nan 8.150 nan 0.000 0.443 203 L N -0.963 120.244 121.223 -0.025 0.000 2.313 203 L HA -0.044 4.297 4.340 0.002 0.000 0.214 203 L C 2.823 179.676 176.870 -0.029 0.000 1.119 203 L CA 0.637 55.459 54.840 -0.030 0.000 0.809 203 L CB -0.349 41.694 42.059 -0.026 0.000 0.933 203 L HN 0.426 nan 8.230 nan 0.000 0.449 204 A N -0.128 122.677 122.820 -0.025 0.000 2.121 204 A HA -0.056 4.265 4.320 0.002 0.000 0.218 204 A C 1.708 179.275 177.584 -0.029 0.000 1.154 204 A CA 1.040 53.063 52.037 -0.024 0.000 0.679 204 A CB -0.345 18.643 19.000 -0.020 0.000 0.795 204 A HN 0.482 nan 8.150 nan 0.000 0.458 205 S N -1.153 114.526 115.700 -0.035 0.000 2.607 205 S HA 0.594 5.065 4.470 0.002 0.000 0.272 205 S C -0.073 174.501 174.600 -0.043 0.000 1.166 205 S CA -0.018 58.156 58.200 -0.043 0.000 1.021 205 S CB 1.055 64.221 63.200 -0.056 0.000 1.113 205 S HN 0.491 nan 8.310 nan 0.000 0.531 206 E N 0.000 120.172 120.200 -0.047 0.000 2.725 206 E HA 0.000 4.351 4.350 0.002 0.000 0.291 206 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 206 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440