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 1de8_1_A DATA FIRST_RESID 43 DATA SEQUENCE ALYEDPPDHK TSPSGKPATL KICSWNVDGL RAWIKKKGLD WVKEEAPDIL DATA SEQUENCE CLQETKCSEN KLPAELQELP GLSHQYWSAP SDKEGYSGVG LLSRQCPLKV DATA SEQUENCE SYGIGDEEHD QEGRVIVAEF DSFVLVTAYV PNAGRGLVRL EYRQRWDEAF DATA SEQUENCE RKFLKGLASR KPLVLCGDLN VAHEEIDLRN PKGNKKNAGF TPQERQGFGE DATA SEQUENCE LLQAVPLADS FRHLYPNTPY AYTFWTYMMN ARSKNVGWRL DYFLLSHSLL DATA SEQUENCE PALCDSKIRS KALGSDHCPI TLYLAL 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.482 177.584 -0.171 0.000 1.274 43 A CA 0.000 51.830 52.037 -0.346 0.000 0.836 43 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 44 L N -1.859 119.288 121.223 -0.126 0.000 3.277 44 L HA 0.640 4.980 4.340 0.000 0.000 0.178 44 L C 0.481 177.438 176.870 0.145 0.000 1.384 44 L CA 0.202 55.059 54.840 0.029 0.000 1.254 44 L CB 0.290 42.381 42.059 0.053 0.000 1.593 44 L HN 0.724 nan 8.230 nan 0.000 0.748 45 Y N 2.005 122.355 120.300 0.082 0.000 2.654 45 Y HA -0.254 4.296 4.550 0.000 0.000 0.054 45 Y C -0.476 175.440 175.900 0.026 0.000 1.828 45 Y CA 0.664 58.800 58.100 0.061 0.000 1.303 45 Y CB -0.715 37.761 38.460 0.025 0.000 1.953 45 Y HN 0.492 nan 8.280 nan 0.000 0.278 46 E N 5.044 124.877 120.200 -0.612 0.000 2.155 46 E HA 0.280 4.630 4.350 0.000 0.000 0.264 46 E C -0.854 175.298 176.600 -0.747 0.000 0.886 46 E CA -0.998 55.109 56.400 -0.487 0.000 0.752 46 E CB 0.816 30.382 29.700 -0.224 0.000 1.133 46 E HN 0.540 nan 8.360 nan 0.000 0.414 47 D N 5.380 125.383 120.400 -0.661 0.000 2.488 47 D HA 0.044 4.684 4.640 0.000 0.000 0.238 47 D C -1.884 174.295 176.300 -0.201 0.000 1.138 47 D CA -0.789 52.966 54.000 -0.407 0.000 0.873 47 D CB 0.818 41.584 40.800 -0.056 0.000 1.183 47 D HN 0.211 nan 8.370 nan 0.000 0.458 48 P HA 0.264 nan 4.420 nan 0.000 0.275 48 P C -2.617 174.713 177.300 0.051 0.000 1.266 48 P CA -1.141 61.942 63.100 -0.028 0.000 0.793 48 P CB -0.248 31.465 31.700 0.023 0.000 1.074 49 P HA 0.128 nan 4.420 nan 0.000 0.270 49 P C -0.826 176.554 177.300 0.134 0.000 1.223 49 P CA 0.253 63.404 63.100 0.086 0.000 0.785 49 P CB -0.074 31.666 31.700 0.066 0.000 0.923 50 D N 0.661 121.133 120.400 0.119 0.000 2.346 50 D HA 0.001 4.642 4.640 0.000 0.000 0.260 50 D C 0.188 176.495 176.300 0.011 0.000 1.252 50 D CA 0.491 54.566 54.000 0.124 0.000 0.895 50 D CB -0.351 40.532 40.800 0.139 0.000 1.097 50 D HN 0.298 nan 8.370 nan 0.000 0.489 51 H N 3.271 122.318 119.070 -0.038 0.000 2.820 51 H HA 0.132 4.688 4.556 0.000 0.000 0.278 51 H C -0.127 175.067 175.328 -0.223 0.000 1.142 51 H CA -0.278 55.718 56.048 -0.087 0.000 1.346 51 H CB 0.413 30.166 29.762 -0.014 0.000 1.438 51 H HN 0.300 nan 8.280 nan 0.000 0.473 52 K N 3.648 123.720 120.400 -0.545 0.000 2.708 52 K HA 0.093 4.413 4.320 0.000 0.000 0.219 52 K C -0.129 176.242 176.600 -0.381 0.000 1.068 52 K CA -0.126 55.831 56.287 -0.549 0.000 1.212 52 K CB 0.277 32.458 32.500 -0.531 0.000 0.978 52 K HN 0.513 nan 8.250 nan 0.000 0.475 53 T N -2.775 111.549 114.554 -0.382 0.000 2.916 53 T HA 0.349 4.699 4.350 0.000 0.000 0.305 53 T C 0.078 174.810 174.700 0.053 0.000 1.119 53 T CA -1.059 60.936 62.100 -0.175 0.000 1.008 53 T CB 1.706 70.450 68.868 -0.208 0.000 1.129 53 T HN 0.073 nan 8.240 nan 0.000 0.480 54 S N 1.260 116.980 115.700 0.033 0.000 2.634 54 S HA 0.443 4.913 4.470 0.000 0.000 0.261 54 S C -1.823 172.815 174.600 0.064 0.000 1.271 54 S CA -1.081 57.149 58.200 0.050 0.000 0.985 54 S CB 0.247 63.454 63.200 0.013 0.000 0.968 54 S HN 0.537 nan 8.310 nan 0.000 0.568 55 P HA 0.097 nan 4.420 nan 0.000 0.222 55 P C 1.335 178.643 177.300 0.013 0.000 1.153 55 P CA 0.719 63.830 63.100 0.019 0.000 0.798 55 P CB -0.056 31.646 31.700 0.005 0.000 0.796 56 S N -1.219 114.487 115.700 0.010 0.000 2.343 56 S HA 0.042 4.512 4.470 0.000 0.000 0.219 56 S C 1.863 176.465 174.600 0.004 0.000 1.033 56 S CA 1.845 60.047 58.200 0.004 0.000 1.014 56 S CB -0.907 62.293 63.200 0.001 0.000 0.915 56 S HN 0.370 nan 8.310 nan 0.000 0.435 57 G N 0.815 109.617 108.800 0.005 0.000 3.611 57 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 57 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 57 G C -0.065 174.827 174.900 -0.014 0.000 1.023 57 G CA -0.161 44.938 45.100 -0.001 0.000 0.887 57 G HN 0.578 nan 8.290 nan 0.000 0.420 58 K N 1.580 121.972 120.400 -0.014 0.000 2.319 58 K HA 0.570 4.890 4.320 0.000 0.000 0.265 58 K C -2.734 173.844 176.600 -0.037 0.000 1.000 58 K CA -1.105 55.169 56.287 -0.022 0.000 0.943 58 K CB 0.757 33.249 32.500 -0.012 0.000 0.950 58 K HN 0.078 nan 8.250 nan 0.000 0.485 59 P HA 0.019 nan 4.420 nan 0.000 0.272 59 P C -0.879 176.393 177.300 -0.047 0.000 1.240 59 P CA -0.345 62.716 63.100 -0.065 0.000 0.791 59 P CB 0.698 32.364 31.700 -0.056 0.000 0.978 60 A N 1.238 124.019 122.820 -0.065 0.000 2.520 60 A HA 0.361 4.681 4.320 0.000 0.000 0.235 60 A C 0.672 178.264 177.584 0.014 0.000 1.065 60 A CA 0.930 52.956 52.037 -0.018 0.000 0.764 60 A CB -0.729 18.262 19.000 -0.014 0.000 1.002 60 A HN 0.666 nan 8.150 nan 0.000 0.502 61 T N -1.158 113.413 114.554 0.030 0.000 3.855 61 T HA 0.472 4.822 4.350 0.000 0.000 0.313 61 T C -0.519 174.204 174.700 0.038 0.000 0.938 61 T CA 0.032 62.153 62.100 0.035 0.000 1.011 61 T CB -0.701 68.184 68.868 0.029 0.000 1.188 61 T HN 1.536 nan 8.240 nan 0.000 0.477 62 L N 0.124 121.370 121.223 0.038 0.000 3.882 62 L HA 0.501 4.841 4.340 0.000 0.000 0.266 62 L C -2.002 174.854 176.870 -0.023 0.000 1.003 62 L CA -0.551 54.288 54.840 -0.001 0.000 1.166 62 L CB 1.627 43.653 42.059 -0.056 0.000 1.952 62 L HN 0.269 nan 8.230 nan 0.000 0.567 63 K N 6.001 126.371 120.400 -0.050 0.000 2.450 63 K HA 0.729 5.049 4.320 0.000 0.000 0.257 63 K C -1.510 175.004 176.600 -0.143 0.000 0.953 63 K CA -0.521 55.671 56.287 -0.159 0.000 0.844 63 K CB 1.039 33.447 32.500 -0.153 0.000 1.103 63 K HN 0.665 nan 8.250 nan 0.000 0.429 64 I N 4.343 124.789 120.570 -0.206 0.000 2.382 64 I HA 0.260 4.430 4.170 0.000 0.000 0.286 64 I C -0.419 175.747 176.117 0.082 0.000 1.002 64 I CA -1.016 60.247 61.300 -0.062 0.000 1.135 64 I CB 1.569 39.529 38.000 -0.068 0.000 1.288 64 I HN 0.603 nan 8.210 nan 0.000 0.448 65 C N 5.033 124.454 119.300 0.201 0.000 2.376 65 C HA 0.745 5.205 4.460 0.000 0.000 0.335 65 C C 0.204 175.404 174.990 0.349 0.000 1.229 65 C CA 0.024 59.238 59.018 0.327 0.000 1.867 65 C CB 1.173 29.114 27.740 0.334 0.000 2.319 65 C HN 0.828 nan 8.230 nan 0.000 0.515 66 S N 4.217 120.104 115.700 0.312 0.000 2.536 66 S HA 0.838 5.308 4.470 0.000 0.000 0.287 66 S C -1.926 172.769 174.600 0.158 0.000 1.101 66 S CA -0.301 57.991 58.200 0.153 0.000 0.950 66 S CB 1.223 64.381 63.200 -0.070 0.000 1.056 66 S HN 0.835 nan 8.310 nan 0.000 0.481 67 W N 4.582 125.811 121.300 -0.117 0.000 3.439 67 W HA 0.396 5.056 4.660 0.000 0.000 0.323 67 W C -1.497 174.823 176.519 -0.332 0.000 1.174 67 W CA -0.982 56.236 57.345 -0.212 0.000 1.224 67 W CB 1.245 30.553 29.460 -0.253 0.000 1.348 67 W HN 0.665 nan 8.180 nan 0.000 0.498 68 N N 3.902 122.650 118.700 0.081 0.000 2.469 68 N HA 0.154 4.895 4.740 0.000 0.000 0.239 68 N C 0.783 176.071 175.510 -0.370 0.000 1.053 68 N CA 0.089 52.951 53.050 -0.314 0.000 0.937 68 N CB 1.266 39.322 38.487 -0.718 0.000 1.163 68 N HN 0.345 nan 8.380 nan 0.000 0.509 69 V N 0.269 119.755 119.914 -0.712 0.000 3.306 69 V HA 0.083 4.203 4.120 0.000 0.000 0.264 69 V C 0.326 176.171 176.094 -0.415 0.000 1.149 69 V CA 0.434 62.130 62.300 -1.006 0.000 1.143 69 V CB -1.084 29.845 31.823 -1.490 0.000 0.767 69 V HN 0.710 nan 8.190 nan 0.000 0.476 70 D N 1.164 121.402 120.400 -0.269 0.000 3.508 70 D HA 0.103 4.743 4.640 0.000 0.000 0.232 70 D C 0.468 176.739 176.300 -0.050 0.000 1.131 70 D CA 1.598 55.540 54.000 -0.096 0.000 1.040 70 D CB -1.444 39.405 40.800 0.082 0.000 0.879 70 D HN 1.944 nan 8.370 nan 0.000 0.407 71 G N 2.155 110.901 108.800 -0.090 0.000 3.115 71 G HA2 -0.101 3.859 3.960 0.000 0.000 0.291 71 G HA3 -0.101 3.859 3.960 0.000 0.000 0.291 71 G C 0.817 175.728 174.900 0.018 0.000 1.012 71 G CA 0.015 45.099 45.100 -0.026 0.000 0.929 71 G HN 0.991 nan 8.290 nan 0.000 0.413 72 L N 2.637 123.867 121.223 0.012 0.000 1.963 72 L HA -0.113 4.227 4.340 0.000 0.000 0.220 72 L C 2.837 179.829 176.870 0.203 0.000 1.076 72 L CA 3.207 58.120 54.840 0.122 0.000 0.772 72 L CB -0.687 41.436 42.059 0.108 0.000 0.892 72 L HN 0.666 nan 8.230 nan 0.000 0.435 73 R N -0.059 120.496 120.500 0.091 0.000 2.115 73 R HA -0.203 4.137 4.340 0.000 0.000 0.239 73 R C 2.306 178.640 176.300 0.058 0.000 1.133 73 R CA 2.115 58.247 56.100 0.054 0.000 0.935 73 R CB -1.362 28.946 30.300 0.013 0.000 0.853 73 R HN 0.636 nan 8.270 nan 0.000 0.433 74 A N -0.210 122.648 122.820 0.063 0.000 1.873 74 A HA -0.251 4.069 4.320 0.000 0.000 0.218 74 A C 2.106 179.735 177.584 0.076 0.000 1.193 74 A CA 1.755 53.825 52.037 0.056 0.000 0.629 74 A CB -1.346 17.690 19.000 0.061 0.000 0.826 74 A HN 0.686 nan 8.150 nan 0.000 0.447 75 W N 0.745 121.991 121.300 -0.090 0.000 2.321 75 W HA -0.239 4.421 4.660 0.000 0.000 0.306 75 W C 1.713 178.163 176.519 -0.115 0.000 1.217 75 W CA 2.097 59.352 57.345 -0.151 0.000 1.257 75 W CB -0.373 28.914 29.460 -0.288 0.000 1.145 75 W HN 0.343 nan 8.180 nan 0.000 0.509 76 I N 1.019 121.488 120.570 -0.168 0.000 2.127 76 I HA -0.372 3.798 4.170 0.000 0.000 0.241 76 I C 2.476 178.429 176.117 -0.273 0.000 1.075 76 I CA 2.017 63.103 61.300 -0.356 0.000 1.334 76 I CB -0.721 37.223 38.000 -0.094 0.000 1.040 76 I HN -0.064 nan 8.210 nan 0.000 0.405 77 K N 0.907 121.224 120.400 -0.137 0.000 2.152 77 K HA -0.168 4.152 4.320 0.000 0.000 0.206 77 K C 1.652 178.183 176.600 -0.114 0.000 1.048 77 K CA 1.110 57.338 56.287 -0.098 0.000 0.933 77 K CB -0.196 32.273 32.500 -0.051 0.000 0.721 77 K HN 0.308 nan 8.250 nan 0.000 0.447 78 K N 1.079 121.393 120.400 -0.144 0.000 2.611 78 K HA -0.015 4.305 4.320 0.000 0.000 0.193 78 K C -0.254 176.246 176.600 -0.166 0.000 1.026 78 K CA 0.363 56.579 56.287 -0.119 0.000 1.063 78 K CB 0.004 32.470 32.500 -0.057 0.000 0.839 78 K HN 0.105 nan 8.250 nan 0.000 0.505 79 K N -1.772 118.496 120.400 -0.220 0.000 3.251 79 K HA -0.171 4.149 4.320 0.000 0.000 0.282 79 K C 1.005 177.462 176.600 -0.238 0.000 1.201 79 K CA 0.163 56.346 56.287 -0.173 0.000 0.827 79 K CB -1.874 30.598 32.500 -0.047 0.000 1.286 79 K HN 0.503 nan 8.250 nan 0.000 0.503 80 G N 0.859 109.251 108.800 -0.679 0.000 2.418 80 G HA2 -0.199 3.762 3.960 0.000 0.000 0.217 80 G HA3 -0.199 3.762 3.960 0.000 0.000 0.217 80 G C 1.223 175.918 174.900 -0.342 0.000 1.158 80 G CA 0.853 45.360 45.100 -0.989 0.000 0.771 80 G HN 0.257 nan 8.290 nan 0.000 0.545 81 L N 0.632 121.635 121.223 -0.367 0.000 2.275 81 L HA -0.011 4.329 4.340 0.000 0.000 0.215 81 L C 2.191 179.104 176.870 0.072 0.000 1.119 81 L CA 0.694 55.513 54.840 -0.035 0.000 0.790 81 L CB -0.376 41.656 42.059 -0.047 0.000 0.919 81 L HN 0.109 nan 8.230 nan 0.000 0.443 82 D N -0.404 120.026 120.400 0.050 0.000 2.117 82 D HA -0.220 4.420 4.640 0.000 0.000 0.198 82 D C 1.758 178.151 176.300 0.155 0.000 0.982 82 D CA 1.097 55.146 54.000 0.082 0.000 0.828 82 D CB -0.217 40.622 40.800 0.066 0.000 0.967 82 D HN 0.399 nan 8.370 nan 0.000 0.464 83 W N 1.673 123.032 121.300 0.097 0.000 2.379 83 W HA -0.189 4.471 4.660 0.000 0.000 0.307 83 W C 2.145 178.784 176.519 0.200 0.000 1.200 83 W CA 1.215 58.665 57.345 0.175 0.000 1.297 83 W CB -0.364 29.282 29.460 0.310 0.000 1.140 83 W HN -0.254 nan 8.180 nan 0.000 0.507 84 V N 1.493 121.679 119.914 0.453 0.000 2.233 84 V HA -0.389 3.731 4.120 0.000 0.000 0.247 84 V C 2.297 178.424 176.094 0.055 0.000 1.050 84 V CA 2.666 65.153 62.300 0.311 0.000 1.010 84 V CB -1.124 30.963 31.823 0.441 0.000 0.637 84 V HN 0.142 nan 8.190 nan 0.000 0.444 85 K N -0.472 119.973 120.400 0.074 0.000 2.113 85 K HA -0.220 4.100 4.320 0.000 0.000 0.208 85 K C 2.235 178.810 176.600 -0.042 0.000 1.047 85 K CA 1.474 57.777 56.287 0.026 0.000 0.928 85 K CB -0.206 32.316 32.500 0.037 0.000 0.716 85 K HN 0.347 nan 8.250 nan 0.000 0.446 86 E N 0.734 120.877 120.200 -0.095 0.000 2.208 86 E HA -0.171 4.179 4.350 0.000 0.000 0.193 86 E C 1.780 178.204 176.600 -0.293 0.000 0.988 86 E CA 1.047 57.346 56.400 -0.168 0.000 0.828 86 E CB 0.289 29.886 29.700 -0.172 0.000 0.763 86 E HN 0.234 nan 8.360 nan 0.000 0.478 87 E N -0.010 119.915 120.200 -0.457 0.000 2.122 87 E HA 0.070 4.420 4.350 0.000 0.000 0.190 87 E C 0.518 176.978 176.600 -0.233 0.000 0.977 87 E CA 1.184 57.270 56.400 -0.523 0.000 0.820 87 E CB 0.021 29.158 29.700 -0.938 0.000 0.770 87 E HN 0.161 nan 8.360 nan 0.000 0.462 88 A N 0.388 123.127 122.820 -0.134 0.000 2.869 88 A HA -0.142 4.178 4.320 0.000 0.000 0.280 88 A C -2.034 175.539 177.584 -0.019 0.000 1.458 88 A CA 0.673 52.685 52.037 -0.041 0.000 0.776 88 A CB -2.460 16.524 19.000 -0.027 0.000 1.028 88 A HN 0.365 nan 8.150 nan 0.000 0.547 89 P HA 0.200 nan 4.420 nan 0.000 0.271 89 P C 0.178 177.509 177.300 0.052 0.000 1.218 89 P CA -0.006 63.095 63.100 0.002 0.000 0.780 89 P CB 0.566 32.296 31.700 0.050 0.000 0.901 90 D N 0.996 121.423 120.400 0.045 0.000 2.317 90 D HA 0.082 4.723 4.640 0.000 0.000 0.211 90 D C 0.676 177.044 176.300 0.115 0.000 0.966 90 D CA 1.155 55.204 54.000 0.081 0.000 0.876 90 D CB 0.392 41.232 40.800 0.065 0.000 0.927 90 D HN 0.385 nan 8.370 nan 0.000 0.519 91 I N 0.705 121.336 120.570 0.102 0.000 2.692 91 I HA 0.244 4.415 4.170 0.000 0.000 0.293 91 I C -1.410 174.800 176.117 0.156 0.000 1.200 91 I CA -0.919 60.464 61.300 0.139 0.000 1.036 91 I CB 3.016 41.083 38.000 0.112 0.000 1.258 91 I HN -0.269 nan 8.210 nan 0.000 0.421 92 L N 6.373 127.700 121.223 0.173 0.000 2.406 92 L HA 0.582 4.922 4.340 0.000 0.000 0.270 92 L C -1.163 175.786 176.870 0.132 0.000 0.982 92 L CA 0.023 54.978 54.840 0.192 0.000 0.843 92 L CB 1.125 43.327 42.059 0.239 0.000 1.225 92 L HN 0.674 nan 8.230 nan 0.000 0.412 93 C N 5.414 124.792 119.300 0.129 0.000 2.319 93 C HA 0.702 5.162 4.460 0.000 0.000 0.335 93 C C -0.031 174.974 174.990 0.026 0.000 1.274 93 C CA -0.805 58.246 59.018 0.056 0.000 1.806 93 C CB 0.397 28.182 27.740 0.075 0.000 2.329 93 C HN 0.700 nan 8.230 nan 0.000 0.524 94 L N 3.330 124.518 121.223 -0.058 0.000 2.365 94 L HA 0.560 4.900 4.340 0.000 0.000 0.273 94 L C -0.467 176.317 176.870 -0.143 0.000 1.000 94 L CA -0.414 54.350 54.840 -0.127 0.000 0.819 94 L CB 1.423 43.378 42.059 -0.172 0.000 1.284 94 L HN 0.577 nan 8.230 nan 0.000 0.418 95 Q N 0.523 120.196 119.800 -0.212 0.000 2.297 95 Q HA 0.380 4.720 4.340 0.000 0.000 0.269 95 Q C -0.652 175.087 176.000 -0.435 0.000 1.051 95 Q CA -0.805 54.840 55.803 -0.263 0.000 0.869 95 Q CB 1.368 29.973 28.738 -0.222 0.000 1.346 95 Q HN 0.434 nan 8.270 nan 0.000 0.457 96 E N 0.100 119.917 120.200 -0.639 0.000 2.199 96 E HA -0.278 4.072 4.350 0.000 0.000 0.208 96 E C 0.178 176.557 176.600 -0.368 0.000 1.310 96 E CA 0.586 56.570 56.400 -0.692 0.000 0.709 96 E CB -0.836 28.358 29.700 -0.843 0.000 1.127 96 E HN 0.845 nan 8.360 nan 0.000 0.354 97 T N -1.976 112.448 114.554 -0.216 0.000 2.821 97 T HA -0.158 4.192 4.350 0.000 0.000 0.267 97 T C 0.794 175.455 174.700 -0.065 0.000 1.046 97 T CA 0.961 63.017 62.100 -0.073 0.000 1.139 97 T CB -0.112 68.827 68.868 0.118 0.000 0.871 97 T HN 0.396 nan 8.240 nan 0.000 0.454 98 K N 0.591 120.938 120.400 -0.089 0.000 3.689 98 K HA -0.133 4.187 4.320 0.000 0.000 0.276 98 K C -0.497 176.099 176.600 -0.007 0.000 0.932 98 K CA 0.250 56.504 56.287 -0.056 0.000 0.758 98 K CB -2.176 30.275 32.500 -0.083 0.000 1.500 98 K HN 0.683 nan 8.250 nan 0.000 0.448 99 C N -0.216 119.093 119.300 0.015 0.000 3.254 99 C HA 0.398 4.858 4.460 0.000 0.000 0.405 99 C C -0.193 174.798 174.990 0.002 0.000 1.027 99 C CA -0.461 58.557 59.018 -0.001 0.000 1.192 99 C CB 1.944 29.668 27.740 -0.028 0.000 1.567 99 C HN 0.544 nan 8.230 nan 0.000 0.582 100 S N 2.373 118.065 115.700 -0.015 0.000 2.586 100 S HA 0.349 4.819 4.470 0.000 0.000 0.274 100 S C 1.109 175.659 174.600 -0.083 0.000 1.281 100 S CA -0.044 58.146 58.200 -0.016 0.000 1.035 100 S CB 0.993 64.191 63.200 -0.004 0.000 0.962 100 S HN 0.843 nan 8.310 nan 0.000 0.512 101 E N 2.320 122.470 120.200 -0.083 0.000 2.114 101 E HA -0.186 4.165 4.350 0.000 0.000 0.199 101 E C 0.320 176.836 176.600 -0.141 0.000 1.008 101 E CA 0.875 57.178 56.400 -0.162 0.000 0.810 101 E CB -0.162 29.490 29.700 -0.080 0.000 0.739 101 E HN 0.514 nan 8.360 nan 0.000 0.456 102 N N 0.743 119.394 118.700 -0.082 0.000 3.210 102 N HA -0.008 4.732 4.740 0.000 0.000 0.314 102 N C 0.401 175.868 175.510 -0.072 0.000 1.291 102 N CA 0.399 53.408 53.050 -0.068 0.000 1.202 102 N CB 0.560 39.021 38.487 -0.042 0.000 1.475 102 N HN 0.027 nan 8.380 nan 0.000 0.554 103 K N -0.099 120.239 120.400 -0.103 0.000 1.836 103 K HA 0.108 4.428 4.320 0.000 0.000 0.128 103 K C -0.205 176.315 176.600 -0.133 0.000 2.070 103 K CA -0.031 56.199 56.287 -0.095 0.000 0.974 103 K CB -0.161 32.296 32.500 -0.072 0.000 2.150 103 K HN 0.190 nan 8.250 nan 0.000 0.386 104 L N 4.492 125.588 121.223 -0.211 0.000 2.584 104 L HA 0.075 4.415 4.340 0.000 0.000 0.272 104 L C -1.886 174.869 176.870 -0.192 0.000 1.195 104 L CA -1.154 53.509 54.840 -0.296 0.000 0.920 104 L CB -0.275 41.461 42.059 -0.539 0.000 1.173 104 L HN -0.124 nan 8.230 nan 0.000 0.489 105 P HA -0.119 nan 4.420 nan 0.000 0.263 105 P C 0.352 177.613 177.300 -0.064 0.000 1.168 105 P CA 0.282 63.337 63.100 -0.075 0.000 0.759 105 P CB 0.816 32.492 31.700 -0.040 0.000 0.782 106 A N 3.894 126.687 122.820 -0.046 0.000 1.933 106 A HA -0.217 4.103 4.320 0.000 0.000 0.218 106 A C 1.796 179.375 177.584 -0.009 0.000 1.175 106 A CA 1.590 53.608 52.037 -0.031 0.000 0.628 106 A CB -0.921 18.064 19.000 -0.026 0.000 0.814 106 A HN 0.570 nan 8.150 nan 0.000 0.444 107 E N 0.365 120.563 120.200 -0.003 0.000 2.273 107 E HA -0.182 4.168 4.350 0.000 0.000 0.198 107 E C 1.692 178.320 176.600 0.047 0.000 1.002 107 E CA 0.933 57.341 56.400 0.014 0.000 0.828 107 E CB -0.515 29.185 29.700 0.001 0.000 0.747 107 E HN 0.705 nan 8.360 nan 0.000 0.491 108 L N 1.023 122.282 121.223 0.060 0.000 1.956 108 L HA -0.313 4.027 4.340 0.000 0.000 0.216 108 L C 2.791 179.732 176.870 0.119 0.000 1.073 108 L CA 2.033 56.949 54.840 0.127 0.000 0.762 108 L CB -1.038 41.090 42.059 0.116 0.000 0.889 108 L HN 0.302 nan 8.230 nan 0.000 0.433 109 Q N 0.438 120.282 119.800 0.073 0.000 2.135 109 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 109 Q C 1.753 177.780 176.000 0.045 0.000 0.981 109 Q CA 1.989 57.825 55.803 0.055 0.000 0.856 109 Q CB -0.707 28.045 28.738 0.022 0.000 0.902 109 Q HN 0.599 nan 8.270 nan 0.000 0.425 110 E N 0.568 120.792 120.200 0.040 0.000 2.510 110 E HA 0.003 4.353 4.350 0.000 0.000 0.202 110 E C -0.191 176.438 176.600 0.048 0.000 1.072 110 E CA -0.184 56.236 56.400 0.034 0.000 0.883 110 E CB 0.035 29.749 29.700 0.024 0.000 0.818 110 E HN 0.356 nan 8.360 nan 0.000 0.548 111 L N 1.651 122.917 121.223 0.072 0.000 2.325 111 L HA 0.140 4.480 4.340 0.000 0.000 0.284 111 L C -1.655 175.260 176.870 0.075 0.000 1.089 111 L CA -1.721 53.172 54.840 0.089 0.000 0.836 111 L CB 0.782 42.922 42.059 0.134 0.000 1.184 111 L HN -0.013 nan 8.230 nan 0.000 0.444 112 P HA -0.183 nan 4.420 nan 0.000 0.212 112 P C 0.848 178.188 177.300 0.067 0.000 0.907 112 P CA 0.763 63.896 63.100 0.054 0.000 0.993 112 P CB 0.094 31.824 31.700 0.050 0.000 0.646 113 G N -0.618 108.229 108.800 0.079 0.000 3.180 113 G HA2 0.189 4.149 3.960 0.000 0.000 0.246 113 G HA3 0.189 4.149 3.960 0.000 0.000 0.246 113 G C 0.112 175.093 174.900 0.134 0.000 0.939 113 G CA 0.177 45.338 45.100 0.101 0.000 1.920 113 G HN 0.231 nan 8.290 nan 0.000 0.612 114 L N -0.125 121.178 121.223 0.134 0.000 3.447 114 L HA 0.123 4.464 4.340 0.000 0.000 0.353 114 L C 1.925 178.869 176.870 0.122 0.000 1.338 114 L CA -0.147 54.794 54.840 0.167 0.000 0.899 114 L CB 0.190 42.352 42.059 0.171 0.000 1.332 114 L HN 0.289 nan 8.230 nan 0.000 0.608 115 S N -0.108 115.614 115.700 0.036 0.000 2.423 115 S HA -0.154 4.316 4.470 0.000 0.000 0.238 115 S C 0.633 175.067 174.600 -0.276 0.000 1.028 115 S CA 1.284 59.393 58.200 -0.152 0.000 1.000 115 S CB -0.313 62.716 63.200 -0.286 0.000 0.797 115 S HN 0.566 nan 8.310 nan 0.000 0.487 116 H N 1.500 120.604 119.070 0.057 0.000 2.685 116 H HA 0.523 5.079 4.556 0.000 0.000 0.286 116 H C -0.379 174.875 175.328 -0.122 0.000 1.102 116 H CA -0.325 55.710 56.048 -0.022 0.000 1.254 116 H CB 0.459 30.311 29.762 0.150 0.000 1.397 116 H HN 0.368 nan 8.280 nan 0.000 0.473 117 Q N 2.803 122.470 119.800 -0.222 0.000 2.316 117 Q HA 0.415 4.755 4.340 0.000 0.000 0.264 117 Q C -1.059 174.650 176.000 -0.486 0.000 0.987 117 Q CA -0.842 54.861 55.803 -0.166 0.000 0.852 117 Q CB 2.093 30.997 28.738 0.276 0.000 1.287 117 Q HN 0.590 nan 8.270 nan 0.000 0.448 118 Y N 0.673 120.860 120.300 -0.189 0.000 2.409 118 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 118 Y C -0.913 174.717 175.900 -0.449 0.000 0.973 118 Y CA -0.765 57.292 58.100 -0.070 0.000 1.064 118 Y CB 1.354 39.810 38.460 -0.007 0.000 1.207 118 Y HN 0.571 nan 8.280 nan 0.000 0.452 119 W N 0.562 122.107 121.300 0.407 0.000 2.882 119 W HA 0.755 5.415 4.660 0.000 0.000 0.345 119 W C -0.558 176.175 176.519 0.357 0.000 1.125 119 W CA -0.919 56.604 57.345 0.297 0.000 1.167 119 W CB 2.141 31.697 29.460 0.160 0.000 1.431 119 W HN 0.333 nan 8.180 nan 0.000 0.543 120 S N 0.916 116.903 115.700 0.477 0.000 2.566 120 S HA 0.851 5.321 4.470 0.000 0.000 0.273 120 S C -1.281 173.470 174.600 0.251 0.000 1.157 120 S CA -0.361 58.050 58.200 0.353 0.000 0.938 120 S CB 0.636 64.073 63.200 0.395 0.000 1.087 120 S HN 0.821 nan 8.310 nan 0.000 0.474 121 A N 4.584 127.515 122.820 0.184 0.000 2.515 121 A HA 0.946 5.266 4.320 0.000 0.000 0.296 121 A C -3.144 174.514 177.584 0.124 0.000 1.094 121 A CA -1.780 50.342 52.037 0.142 0.000 0.718 121 A CB 0.989 20.059 19.000 0.117 0.000 1.307 121 A HN 0.572 nan 8.150 nan 0.000 0.408 122 P HA 0.226 nan 4.420 nan 0.000 0.268 122 P C 0.704 178.052 177.300 0.079 0.000 1.205 122 P CA 0.088 63.265 63.100 0.129 0.000 0.771 122 P CB 0.969 32.783 31.700 0.190 0.000 0.858 123 S N 1.125 116.860 115.700 0.058 0.000 2.343 123 S HA -0.144 4.326 4.470 0.000 0.000 0.219 123 S C 0.930 175.539 174.600 0.014 0.000 1.033 123 S CA 1.743 59.961 58.200 0.031 0.000 1.014 123 S CB -0.511 62.701 63.200 0.021 0.000 0.915 123 S HN 0.578 nan 8.310 nan 0.000 0.435 124 D N 0.319 120.719 120.400 -0.000 0.000 2.417 124 D HA 0.230 4.870 4.640 0.000 0.000 0.207 124 D C 0.485 176.764 176.300 -0.034 0.000 1.075 124 D CA 0.371 54.358 54.000 -0.021 0.000 0.851 124 D CB 0.183 40.960 40.800 -0.038 0.000 0.976 124 D HN 0.287 nan 8.370 nan 0.000 0.505 125 K N 1.493 121.879 120.400 -0.023 0.000 2.250 125 K HA 0.388 4.708 4.320 0.000 0.000 0.280 125 K C -0.086 176.542 176.600 0.047 0.000 1.098 125 K CA -0.500 55.763 56.287 -0.039 0.000 0.916 125 K CB -0.482 31.948 32.500 -0.116 0.000 1.209 125 K HN 0.039 nan 8.250 nan 0.000 0.461 126 E N 0.509 120.723 120.200 0.023 0.000 2.338 126 E HA 0.451 4.801 4.350 0.000 0.000 0.272 126 E C 1.100 177.742 176.600 0.070 0.000 1.029 126 E CA 0.542 56.965 56.400 0.039 0.000 0.872 126 E CB 1.296 31.004 29.700 0.014 0.000 1.015 126 E HN 0.814 nan 8.360 nan 0.000 0.417 127 G N 1.779 110.622 108.800 0.072 0.000 2.249 127 G HA2 -0.328 3.632 3.960 0.000 0.000 0.273 127 G HA3 -0.328 3.632 3.960 0.000 0.000 0.273 127 G C -0.602 174.381 174.900 0.137 0.000 1.036 127 G CA 0.799 45.943 45.100 0.075 0.000 0.824 127 G HN 0.483 nan 8.290 nan 0.000 0.504 128 Y N -0.657 119.636 120.300 -0.012 0.000 2.602 128 Y HA 0.590 5.140 4.550 0.000 0.000 0.342 128 Y C 1.217 177.107 175.900 -0.017 0.000 1.029 128 Y CA 0.640 58.732 58.100 -0.014 0.000 1.080 128 Y CB 1.558 40.017 38.460 -0.003 0.000 1.284 128 Y HN 0.918 nan 8.280 nan 0.000 0.485 129 S N 1.914 117.245 115.700 -0.614 0.000 4.149 129 S HA -0.246 4.224 4.470 0.000 0.000 0.539 129 S C 0.458 174.927 174.600 -0.219 0.000 1.811 129 S CA 2.914 60.856 58.200 -0.431 0.000 4.174 129 S CB -2.039 61.095 63.200 -0.110 0.000 0.756 129 S HN 2.714 nan 8.310 nan 0.000 0.470 130 G N 0.233 109.012 108.800 -0.036 0.000 3.000 130 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 130 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 130 G C -0.181 174.724 174.900 0.009 0.000 1.114 130 G CA 0.046 45.166 45.100 0.034 0.000 0.902 130 G HN 2.015 nan 8.290 nan 0.000 0.564 131 V N 0.917 120.886 119.914 0.092 0.000 3.001 131 V HA 1.086 5.206 4.120 0.000 0.000 0.314 131 V C 0.557 176.689 176.094 0.063 0.000 1.099 131 V CA -0.274 62.057 62.300 0.051 0.000 0.989 131 V CB 2.204 34.059 31.823 0.053 0.000 1.040 131 V HN 2.450 nan 8.190 nan 0.000 0.434 132 G N 1.758 110.489 108.800 -0.115 0.000 2.741 132 G HA2 0.612 4.572 3.960 0.000 0.000 0.293 132 G HA3 0.612 4.572 3.960 0.000 0.000 0.293 132 G C -1.856 172.768 174.900 -0.459 0.000 1.457 132 G CA -0.617 44.165 45.100 -0.530 0.000 1.098 132 G HN 1.120 nan 8.290 nan 0.000 0.536 133 L N 2.475 123.454 121.223 -0.407 0.000 2.313 133 L HA 0.809 5.150 4.340 0.000 0.000 0.283 133 L C -1.288 175.523 176.870 -0.099 0.000 1.013 133 L CA -0.924 53.825 54.840 -0.152 0.000 0.816 133 L CB 1.377 43.414 42.059 -0.036 0.000 1.236 133 L HN 0.345 nan 8.230 nan 0.000 0.419 134 L N 4.211 125.439 121.223 0.008 0.000 2.354 134 L HA 0.732 5.072 4.340 0.000 0.000 0.269 134 L C -0.378 176.618 176.870 0.211 0.000 1.005 134 L CA -0.145 54.759 54.840 0.107 0.000 0.819 134 L CB 2.197 44.318 42.059 0.105 0.000 1.311 134 L HN 0.680 nan 8.230 nan 0.000 0.423 135 S N 0.868 116.738 115.700 0.282 0.000 2.550 135 S HA 0.617 5.087 4.470 0.000 0.000 0.270 135 S C 0.268 175.080 174.600 0.353 0.000 1.145 135 S CA -0.865 57.521 58.200 0.310 0.000 0.852 135 S CB 2.208 65.634 63.200 0.377 0.000 1.119 135 S HN 0.629 nan 8.310 nan 0.000 0.465 136 R N 0.725 121.397 120.500 0.286 0.000 2.051 136 R HA 0.121 4.461 4.340 0.000 0.000 0.225 136 R C 0.310 176.793 176.300 0.305 0.000 1.155 136 R CA 0.879 57.147 56.100 0.279 0.000 0.945 136 R CB -0.268 30.145 30.300 0.188 0.000 0.840 136 R HN 0.804 nan 8.270 nan 0.000 0.432 137 Q N 0.487 120.400 119.800 0.189 0.000 2.327 137 Q HA 0.102 4.442 4.340 0.000 0.000 0.254 137 Q C -0.693 175.156 176.000 -0.252 0.000 0.952 137 Q CA -0.523 55.311 55.803 0.051 0.000 0.884 137 Q CB 1.756 30.576 28.738 0.137 0.000 1.224 137 Q HN 0.326 nan 8.270 nan 0.000 0.422 138 C N 3.953 122.872 119.300 -0.634 0.000 2.644 138 C HA 0.299 4.759 4.460 0.000 0.000 0.417 138 C C -2.056 172.660 174.990 -0.455 0.000 1.304 138 C CA -1.105 57.438 59.018 -0.792 0.000 2.035 138 C CB -0.350 27.060 27.740 -0.549 0.000 2.673 138 C HN 0.586 nan 8.230 nan 0.000 0.602 139 P HA 0.265 nan 4.420 nan 0.000 0.286 139 P C 0.563 177.579 177.300 -0.474 0.000 1.269 139 P CA -0.266 62.381 63.100 -0.755 0.000 0.787 139 P CB 0.578 31.827 31.700 -0.751 0.000 0.920 140 L N 0.665 121.601 121.223 -0.478 0.000 2.042 140 L HA -0.127 4.214 4.340 0.000 0.000 0.210 140 L C 1.051 177.791 176.870 -0.216 0.000 1.076 140 L CA 1.722 56.396 54.840 -0.276 0.000 0.749 140 L CB -0.363 41.551 42.059 -0.242 0.000 0.893 140 L HN 0.415 nan 8.230 nan 0.000 0.432 141 K N -1.144 119.096 120.400 -0.266 0.000 2.523 141 K HA 0.537 4.857 4.320 0.000 0.000 0.257 141 K C -1.712 174.735 176.600 -0.255 0.000 0.932 141 K CA -0.388 55.785 56.287 -0.190 0.000 0.812 141 K CB 2.253 34.678 32.500 -0.124 0.000 1.326 141 K HN -0.318 nan 8.250 nan 0.000 0.433 142 V N 3.382 123.162 119.914 -0.223 0.000 2.509 142 V HA 0.445 4.565 4.120 0.000 0.000 0.289 142 V C -0.982 175.011 176.094 -0.169 0.000 1.026 142 V CA -0.699 61.402 62.300 -0.331 0.000 0.872 142 V CB 1.497 32.920 31.823 -0.666 0.000 1.017 142 V HN 0.900 nan 8.190 nan 0.000 0.436 143 S N 4.073 119.680 115.700 -0.156 0.000 2.593 143 S HA 0.852 5.322 4.470 0.000 0.000 0.297 143 S C -1.250 173.280 174.600 -0.116 0.000 1.112 143 S CA -0.723 57.489 58.200 0.020 0.000 1.043 143 S CB 1.700 64.944 63.200 0.074 0.000 1.054 143 S HN 0.416 nan 8.310 nan 0.000 0.516 144 Y N 0.576 120.896 120.300 0.034 0.000 2.328 144 Y HA 0.692 5.242 4.550 0.000 0.000 0.336 144 Y C 1.030 176.944 175.900 0.023 0.000 0.960 144 Y CA 0.274 58.403 58.100 0.048 0.000 1.134 144 Y CB 1.368 39.867 38.460 0.065 0.000 1.166 144 Y HN 1.412 nan 8.280 nan 0.000 0.464 145 G N 1.912 110.793 108.800 0.134 0.000 2.685 145 G HA2 -0.180 3.780 3.960 0.000 0.000 0.387 145 G HA3 -0.180 3.780 3.960 0.000 0.000 0.387 145 G C -0.094 174.694 174.900 -0.186 0.000 1.324 145 G CA -0.403 44.726 45.100 0.047 0.000 0.878 145 G HN 1.101 nan 8.290 nan 0.000 0.527 146 I N -2.288 118.061 120.570 -0.369 0.000 3.889 146 I HA 0.567 4.738 4.170 0.000 0.000 0.332 146 I C 1.425 176.993 176.117 -0.915 0.000 1.493 146 I CA 0.521 61.137 61.300 -1.141 0.000 1.158 146 I CB 0.037 37.574 38.000 -0.772 0.000 1.117 146 I HN 2.414 nan 8.210 nan 0.000 0.411 147 G N 1.450 110.001 108.800 -0.415 0.000 2.198 147 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 147 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 147 G C -0.320 174.519 174.900 -0.103 0.000 1.025 147 G CA 0.559 45.550 45.100 -0.181 0.000 0.769 147 G HN 0.715 nan 8.290 nan 0.000 0.507 148 D N -0.636 119.711 120.400 -0.088 0.000 2.736 148 D HA 0.379 5.019 4.640 0.000 0.000 0.243 148 D C 1.079 177.353 176.300 -0.043 0.000 1.304 148 D CA -0.223 53.749 54.000 -0.047 0.000 0.934 148 D CB 1.364 42.159 40.800 -0.008 0.000 1.382 148 D HN 0.066 nan 8.370 nan 0.000 0.571 149 E N 3.249 123.417 120.200 -0.054 0.000 2.081 149 E HA -0.330 4.020 4.350 0.000 0.000 0.235 149 E C 1.526 178.095 176.600 -0.053 0.000 1.043 149 E CA 2.863 59.236 56.400 -0.044 0.000 0.924 149 E CB -0.111 29.560 29.700 -0.048 0.000 0.821 149 E HN 0.716 nan 8.360 nan 0.000 0.517 150 E N -1.299 118.820 120.200 -0.135 0.000 2.273 150 E HA -0.266 4.084 4.350 0.000 0.000 0.198 150 E C 1.738 178.347 176.600 0.014 0.000 1.002 150 E CA 1.672 57.999 56.400 -0.122 0.000 0.828 150 E CB -0.331 29.264 29.700 -0.175 0.000 0.747 150 E HN 0.510 nan 8.360 nan 0.000 0.491 151 H N 0.244 119.437 119.070 0.204 0.000 2.553 151 H HA 0.103 4.659 4.556 0.000 0.000 0.276 151 H C 0.899 176.385 175.328 0.263 0.000 0.979 151 H CA 0.783 57.027 56.048 0.327 0.000 1.268 151 H CB 0.222 30.189 29.762 0.342 0.000 1.450 151 H HN 0.209 nan 8.280 nan 0.000 0.527 152 D N 0.844 121.382 120.400 0.230 0.000 2.317 152 D HA -0.060 4.580 4.640 0.000 0.000 0.211 152 D C 1.654 178.036 176.300 0.136 0.000 0.966 152 D CA 0.328 54.426 54.000 0.164 0.000 0.876 152 D CB 0.075 40.926 40.800 0.086 0.000 0.927 152 D HN 0.294 nan 8.370 nan 0.000 0.519 153 Q N 0.341 120.210 119.800 0.116 0.000 2.541 153 Q HA -0.046 4.294 4.340 0.000 0.000 0.215 153 Q C 0.554 176.614 176.000 0.101 0.000 0.977 153 Q CA 0.605 56.459 55.803 0.084 0.000 0.934 153 Q CB 0.079 28.845 28.738 0.048 0.000 0.988 153 Q HN 0.515 nan 8.270 nan 0.000 0.521 154 E N -0.402 119.882 120.200 0.139 0.000 2.583 154 E HA 0.195 4.545 4.350 0.000 0.000 0.213 154 E C 0.116 176.813 176.600 0.162 0.000 0.989 154 E CA -0.110 56.386 56.400 0.160 0.000 0.991 154 E CB 0.839 30.648 29.700 0.182 0.000 1.040 154 E HN 0.337 nan 8.360 nan 0.000 0.481 155 G N 2.580 111.472 108.800 0.155 0.000 2.352 155 G HA2 -0.330 3.630 3.960 0.000 0.000 0.283 155 G HA3 -0.330 3.630 3.960 0.000 0.000 0.283 155 G C 0.404 175.394 174.900 0.149 0.000 0.946 155 G CA 0.525 45.724 45.100 0.164 0.000 1.317 155 G HN 0.292 nan 8.290 nan 0.000 0.478 156 R N -1.170 119.416 120.500 0.144 0.000 2.469 156 R HA 0.352 4.692 4.340 0.000 0.000 0.250 156 R C 0.336 176.716 176.300 0.134 0.000 0.909 156 R CA 0.037 56.201 56.100 0.107 0.000 1.050 156 R CB 1.346 31.625 30.300 -0.036 0.000 1.256 156 R HN 0.326 nan 8.270 nan 0.000 0.550 157 V N 1.827 121.843 119.914 0.170 0.000 2.789 157 V HA 0.510 4.630 4.120 0.000 0.000 0.311 157 V C -0.770 175.391 176.094 0.111 0.000 1.073 157 V CA -0.735 61.670 62.300 0.176 0.000 0.921 157 V CB 2.742 34.698 31.823 0.222 0.000 1.009 157 V HN 0.071 nan 8.190 nan 0.000 0.426 158 I N 3.924 124.533 120.570 0.065 0.000 2.548 158 I HA 0.436 4.606 4.170 0.000 0.000 0.287 158 I C -1.054 175.044 176.117 -0.031 0.000 1.103 158 I CA -0.722 60.520 61.300 -0.097 0.000 1.049 158 I CB 2.307 40.199 38.000 -0.180 0.000 1.232 158 I HN 0.262 nan 8.210 nan 0.000 0.429 159 V N 5.070 124.946 119.914 -0.064 0.000 2.370 159 V HA 0.655 4.775 4.120 0.000 0.000 0.283 159 V C 0.316 176.364 176.094 -0.078 0.000 1.023 159 V CA -0.507 61.806 62.300 0.020 0.000 0.857 159 V CB 1.454 33.350 31.823 0.122 0.000 0.985 159 V HN 0.797 nan 8.190 nan 0.000 0.443 160 A N 3.889 126.710 122.820 0.002 0.000 2.267 160 A HA 0.590 4.910 4.320 0.000 0.000 0.315 160 A C -0.096 177.505 177.584 0.028 0.000 1.297 160 A CA -0.523 51.489 52.037 -0.042 0.000 0.865 160 A CB 0.465 19.553 19.000 0.146 0.000 1.165 160 A HN 0.866 nan 8.150 nan 0.000 0.513 161 E N 2.280 122.374 120.200 -0.177 0.000 2.338 161 E HA 0.505 4.855 4.350 0.000 0.000 0.272 161 E C -1.107 175.252 176.600 -0.402 0.000 1.029 161 E CA 0.030 56.327 56.400 -0.172 0.000 0.872 161 E CB 0.458 30.061 29.700 -0.160 0.000 1.015 161 E HN 0.526 nan 8.360 nan 0.000 0.417 162 F N 1.661 121.366 119.950 -0.409 0.000 2.900 162 F HA 0.231 4.758 4.527 0.000 0.000 0.375 162 F C 1.055 176.668 175.800 -0.312 0.000 1.258 162 F CA -0.707 57.025 58.000 -0.447 0.000 1.094 162 F CB 0.381 38.869 39.000 -0.853 0.000 1.505 162 F HN 0.446 nan 8.300 nan 0.000 0.510 163 D N -0.370 120.025 120.400 -0.007 0.000 2.178 163 D HA -0.030 4.610 4.640 0.000 0.000 0.217 163 D C 1.941 178.248 176.300 0.011 0.000 0.992 163 D CA 1.600 55.599 54.000 -0.002 0.000 0.895 163 D CB -0.336 40.490 40.800 0.043 0.000 1.031 163 D HN 0.266 nan 8.370 nan 0.000 0.453 164 S N -0.726 115.019 115.700 0.074 0.000 2.496 164 S HA 0.137 4.607 4.470 0.000 0.000 0.224 164 S C 0.398 175.130 174.600 0.220 0.000 0.996 164 S CA 0.193 58.481 58.200 0.147 0.000 0.927 164 S CB 0.004 63.326 63.200 0.205 0.000 0.774 164 S HN 0.375 nan 8.310 nan 0.000 0.524 165 F N -1.788 118.195 119.950 0.054 0.000 2.985 165 F HA 0.757 5.284 4.527 0.000 0.000 0.322 165 F C -1.785 174.070 175.800 0.093 0.000 1.187 165 F CA -1.484 56.535 58.000 0.033 0.000 0.910 165 F CB 1.055 40.045 39.000 -0.017 0.000 1.411 165 F HN -0.318 nan 8.300 nan 0.000 0.492 166 V N 1.825 121.827 119.914 0.147 0.000 2.735 166 V HA 0.678 4.798 4.120 0.000 0.000 0.310 166 V C -1.385 174.918 176.094 0.347 0.000 1.061 166 V CA -0.665 61.688 62.300 0.089 0.000 0.913 166 V CB 1.742 33.594 31.823 0.048 0.000 1.005 166 V HN 0.860 nan 8.190 nan 0.000 0.428 167 L N 4.790 126.190 121.223 0.296 0.000 2.346 167 L HA 0.877 5.217 4.340 0.000 0.000 0.276 167 L C -0.850 176.144 176.870 0.206 0.000 1.006 167 L CA -0.094 54.936 54.840 0.316 0.000 0.817 167 L CB 1.975 44.254 42.059 0.366 0.000 1.272 167 L HN 0.480 nan 8.230 nan 0.000 0.421 168 V N 2.950 122.979 119.914 0.192 0.000 2.656 168 V HA 0.635 4.755 4.120 0.000 0.000 0.307 168 V C -0.352 175.858 176.094 0.193 0.000 1.051 168 V CA -0.568 61.848 62.300 0.192 0.000 0.893 168 V CB 1.941 33.904 31.823 0.232 0.000 0.999 168 V HN 0.804 nan 8.190 nan 0.000 0.426 169 T N 2.913 117.569 114.554 0.169 0.000 2.824 169 T HA 0.825 5.175 4.350 0.000 0.000 0.282 169 T C -0.618 174.179 174.700 0.162 0.000 0.993 169 T CA 0.101 62.284 62.100 0.139 0.000 0.967 169 T CB 1.223 70.140 68.868 0.081 0.000 0.960 169 T HN 1.209 nan 8.240 nan 0.000 0.441 170 A N 3.965 126.886 122.820 0.167 0.000 2.498 170 A HA 0.708 5.029 4.320 0.000 0.000 0.298 170 A C -1.857 175.779 177.584 0.087 0.000 1.075 170 A CA -0.743 51.383 52.037 0.148 0.000 0.714 170 A CB 1.421 20.552 19.000 0.218 0.000 1.299 170 A HN 0.955 nan 8.150 nan 0.000 0.407 171 Y N 2.581 122.804 120.300 -0.128 0.000 2.686 171 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 171 Y C -0.544 175.133 175.900 -0.372 0.000 0.996 171 Y CA -0.671 57.297 58.100 -0.220 0.000 1.293 171 Y CB 0.792 39.117 38.460 -0.225 0.000 1.092 171 Y HN 0.492 nan 8.280 nan 0.000 0.524 172 V N 7.584 127.025 119.914 -0.789 0.000 2.617 172 V HA 0.023 4.143 4.120 0.000 0.000 0.304 172 V C -1.952 173.457 176.094 -1.141 0.000 1.040 172 V CA -1.211 60.497 62.300 -0.986 0.000 1.149 172 V CB 0.262 31.787 31.823 -0.497 0.000 0.914 172 V HN 0.707 nan 8.190 nan 0.000 0.487 173 P HA -0.030 nan 4.420 nan 0.000 0.256 173 P C -0.039 176.987 177.300 -0.457 0.000 1.189 173 P CA 0.219 62.900 63.100 -0.699 0.000 0.808 173 P CB 0.039 31.384 31.700 -0.591 0.000 0.793 174 N N 3.314 121.797 118.700 -0.361 0.000 2.454 174 N HA -0.008 4.732 4.740 0.000 0.000 0.260 174 N C 1.111 176.557 175.510 -0.107 0.000 1.218 174 N CA 0.140 53.053 53.050 -0.228 0.000 0.904 174 N CB 0.666 39.054 38.487 -0.166 0.000 1.065 174 N HN 0.267 nan 8.380 nan 0.000 0.462 175 A N 2.917 125.686 122.820 -0.085 0.000 2.248 175 A HA 0.231 4.551 4.320 0.000 0.000 0.210 175 A C 1.122 178.707 177.584 0.003 0.000 1.174 175 A CA 0.784 52.811 52.037 -0.016 0.000 0.750 175 A CB -1.169 17.827 19.000 -0.007 0.000 0.780 175 A HN 1.064 nan 8.150 nan 0.000 0.478 176 G N -0.698 108.093 108.800 -0.016 0.000 2.916 176 G HA2 -0.181 3.779 3.960 0.000 0.000 0.533 176 G HA3 -0.181 3.779 3.960 0.000 0.000 0.533 176 G C -0.315 174.589 174.900 0.007 0.000 1.516 176 G CA -0.504 44.597 45.100 0.001 0.000 0.944 176 G HN 0.519 nan 8.290 nan 0.000 0.555 177 R N 0.662 121.171 120.500 0.014 0.000 2.643 177 R HA 0.461 4.801 4.340 0.000 0.000 0.270 177 R C 1.789 178.107 176.300 0.029 0.000 1.061 177 R CA 0.756 56.870 56.100 0.024 0.000 1.107 177 R CB 0.092 30.409 30.300 0.028 0.000 0.999 177 R HN 2.360 nan 8.270 nan 0.000 0.460 178 G N 1.448 110.270 108.800 0.037 0.000 2.196 178 G HA2 -0.328 3.632 3.960 0.000 0.000 0.268 178 G HA3 -0.328 3.632 3.960 0.000 0.000 0.268 178 G C 0.473 175.396 174.900 0.037 0.000 0.975 178 G CA 0.424 45.546 45.100 0.037 0.000 0.648 178 G HN 0.655 nan 8.290 nan 0.000 0.538 179 L N -2.304 118.942 121.223 0.038 0.000 3.843 179 L HA -0.267 4.073 4.340 0.000 0.000 0.411 179 L C 1.980 178.874 176.870 0.041 0.000 1.205 179 L CA 0.492 55.356 54.840 0.040 0.000 0.945 179 L CB -2.231 39.856 42.059 0.046 0.000 1.929 179 L HN 0.237 nan 8.230 nan 0.000 0.934 180 V N -0.766 119.169 119.914 0.035 0.000 2.828 180 V HA -0.230 3.890 4.120 0.000 0.000 0.260 180 V C 2.243 178.366 176.094 0.048 0.000 1.101 180 V CA 2.506 64.827 62.300 0.034 0.000 1.123 180 V CB -0.552 31.284 31.823 0.022 0.000 0.704 180 V HN 0.526 nan 8.190 nan 0.000 0.493 181 R N -1.214 119.323 120.500 0.061 0.000 2.508 181 R HA 0.256 4.596 4.340 0.000 0.000 0.300 181 R C 1.677 178.052 176.300 0.126 0.000 0.970 181 R CA -0.192 55.974 56.100 0.110 0.000 1.102 181 R CB 0.262 30.627 30.300 0.107 0.000 1.246 181 R HN 0.414 nan 8.270 nan 0.000 0.539 182 L N 1.338 122.607 121.223 0.077 0.000 2.046 182 L HA -0.120 4.220 4.340 0.000 0.000 0.208 182 L C 1.990 178.897 176.870 0.062 0.000 1.077 182 L CA 1.975 56.849 54.840 0.056 0.000 0.747 182 L CB -0.161 41.925 42.059 0.045 0.000 0.896 182 L HN 0.207 nan 8.230 nan 0.000 0.432 183 E N -1.649 118.600 120.200 0.082 0.000 2.085 183 E HA -0.322 4.028 4.350 0.000 0.000 0.194 183 E C 2.169 178.833 176.600 0.107 0.000 0.994 183 E CA 1.721 58.171 56.400 0.083 0.000 0.801 183 E CB -0.389 29.363 29.700 0.086 0.000 0.743 183 E HN 0.658 nan 8.360 nan 0.000 0.453 184 Y N 1.212 121.539 120.300 0.046 0.000 2.163 184 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 184 Y C 2.320 178.265 175.900 0.075 0.000 1.136 184 Y CA 2.085 60.226 58.100 0.069 0.000 1.147 184 Y CB -0.475 38.023 38.460 0.062 0.000 0.987 184 Y HN -0.056 nan 8.280 nan 0.000 0.509 185 R N 1.016 121.416 120.500 -0.168 0.000 2.159 185 R HA -0.293 4.047 4.340 0.000 0.000 0.249 185 R C 2.029 178.224 176.300 -0.174 0.000 1.136 185 R CA 2.642 58.604 56.100 -0.230 0.000 0.951 185 R CB -0.995 29.266 30.300 -0.064 0.000 0.876 185 R HN 0.626 nan 8.270 nan 0.000 0.440 186 Q N -0.534 119.212 119.800 -0.091 0.000 2.226 186 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 186 Q C 2.172 178.123 176.000 -0.080 0.000 0.975 186 Q CA 1.608 57.385 55.803 -0.043 0.000 0.866 186 Q CB -0.117 28.614 28.738 -0.011 0.000 0.915 186 Q HN 0.381 nan 8.270 nan 0.000 0.440 187 R N 0.070 120.480 120.500 -0.151 0.000 2.092 187 R HA -0.132 4.208 4.340 0.000 0.000 0.231 187 R C 2.032 178.177 176.300 -0.258 0.000 1.119 187 R CA 1.196 57.221 56.100 -0.126 0.000 0.970 187 R CB -0.534 29.741 30.300 -0.043 0.000 0.864 187 R HN 0.524 nan 8.270 nan 0.000 0.440 188 W N 3.175 124.058 121.300 -0.696 0.000 2.353 188 W HA -0.205 4.455 4.660 0.000 0.000 0.319 188 W C 0.918 177.220 176.519 -0.360 0.000 1.207 188 W CA 1.458 58.305 57.345 -0.830 0.000 1.291 188 W CB -0.520 28.487 29.460 -0.756 0.000 1.159 188 W HN 0.039 nan 8.180 nan 0.000 0.478 189 D N 0.701 121.043 120.400 -0.096 0.000 2.116 189 D HA -0.275 4.366 4.640 0.000 0.000 0.193 189 D C 1.827 178.051 176.300 -0.127 0.000 0.998 189 D CA 2.427 56.399 54.000 -0.047 0.000 0.836 189 D CB -0.641 40.216 40.800 0.095 0.000 0.951 189 D HN 0.265 nan 8.370 nan 0.000 0.449 190 E N 1.088 121.222 120.200 -0.110 0.000 2.049 190 E HA -0.196 4.154 4.350 0.000 0.000 0.198 190 E C 1.873 178.409 176.600 -0.107 0.000 1.007 190 E CA 1.935 58.284 56.400 -0.084 0.000 0.809 190 E CB -0.381 29.289 29.700 -0.050 0.000 0.749 190 E HN 0.193 nan 8.360 nan 0.000 0.450 191 A N -0.246 122.483 122.820 -0.152 0.000 1.873 191 A HA -0.089 4.231 4.320 0.000 0.000 0.215 191 A C 2.221 179.714 177.584 -0.152 0.000 1.186 191 A CA 1.327 53.289 52.037 -0.125 0.000 0.616 191 A CB -1.048 17.898 19.000 -0.089 0.000 0.823 191 A HN 0.435 nan 8.150 nan 0.000 0.442 192 F N 1.804 121.389 119.950 -0.608 0.000 2.091 192 F HA -0.267 4.260 4.527 0.000 0.000 0.299 192 F C 2.545 178.189 175.800 -0.259 0.000 1.103 192 F CA 1.989 59.629 58.000 -0.601 0.000 1.228 192 F CB -0.444 37.963 39.000 -0.989 0.000 0.984 192 F HN 0.426 nan 8.300 nan 0.000 0.477 193 R N 0.154 120.495 120.500 -0.265 0.000 2.115 193 R HA -0.099 4.241 4.340 0.000 0.000 0.230 193 R C 2.027 178.181 176.300 -0.243 0.000 1.111 193 R CA 1.226 57.137 56.100 -0.314 0.000 0.976 193 R CB -0.616 29.549 30.300 -0.225 0.000 0.870 193 R HN 0.126 nan 8.270 nan 0.000 0.445 194 K N 0.567 120.877 120.400 -0.149 0.000 2.032 194 K HA -0.170 4.150 4.320 0.000 0.000 0.209 194 K C 1.946 178.499 176.600 -0.079 0.000 1.048 194 K CA 1.636 57.867 56.287 -0.094 0.000 0.927 194 K CB -0.463 32.012 32.500 -0.042 0.000 0.712 194 K HN 0.209 nan 8.250 nan 0.000 0.441 195 F N 2.198 122.038 119.950 -0.184 0.000 2.102 195 F HA -0.140 4.387 4.527 0.000 0.000 0.298 195 F C 2.020 177.699 175.800 -0.201 0.000 1.105 195 F CA 1.182 59.089 58.000 -0.156 0.000 1.239 195 F CB -0.499 38.434 39.000 -0.112 0.000 0.991 195 F HN -0.121 nan 8.300 nan 0.000 0.474 196 L N 0.425 121.281 121.223 -0.611 0.000 2.079 196 L HA -0.255 4.085 4.340 0.000 0.000 0.210 196 L C 2.646 179.215 176.870 -0.501 0.000 1.081 196 L CA 1.808 56.231 54.840 -0.695 0.000 0.752 196 L CB -0.835 40.837 42.059 -0.644 0.000 0.896 196 L HN 0.175 nan 8.230 nan 0.000 0.433 197 K N 0.383 120.559 120.400 -0.374 0.000 2.026 197 K HA -0.159 4.161 4.320 0.000 0.000 0.208 197 K C 2.003 178.452 176.600 -0.253 0.000 1.048 197 K CA 1.492 57.615 56.287 -0.273 0.000 0.929 197 K CB -0.373 32.001 32.500 -0.210 0.000 0.713 197 K HN 0.357 nan 8.250 nan 0.000 0.439 198 G N 0.782 109.425 108.800 -0.262 0.000 2.535 198 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 198 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 198 G C 1.323 176.078 174.900 -0.241 0.000 1.122 198 G CA 0.330 45.304 45.100 -0.211 0.000 0.769 198 G HN 0.229 nan 8.290 nan 0.000 0.549 199 L N -0.118 120.895 121.223 -0.349 0.000 2.253 199 L HA 0.254 4.594 4.340 0.000 0.000 0.205 199 L C 2.840 179.589 176.870 -0.202 0.000 1.078 199 L CA 0.636 55.292 54.840 -0.307 0.000 0.805 199 L CB 0.025 41.812 42.059 -0.454 0.000 0.963 199 L HN 0.225 nan 8.230 nan 0.000 0.459 200 A N -0.707 121.987 122.820 -0.210 0.000 2.258 200 A HA -0.055 4.266 4.320 0.000 0.000 0.206 200 A C 2.095 179.604 177.584 -0.125 0.000 1.222 200 A CA 1.021 52.967 52.037 -0.151 0.000 0.822 200 A CB -0.500 18.398 19.000 -0.171 0.000 0.804 200 A HN 0.507 nan 8.150 nan 0.000 0.483 201 S N -1.082 114.544 115.700 -0.123 0.000 2.470 201 S HA 0.046 4.516 4.470 0.000 0.000 0.222 201 S C 1.851 176.409 174.600 -0.071 0.000 1.024 201 S CA 0.564 58.707 58.200 -0.096 0.000 0.931 201 S CB -0.098 63.044 63.200 -0.097 0.000 0.791 201 S HN 0.637 nan 8.310 nan 0.000 0.513 202 R N 0.845 121.304 120.500 -0.069 0.000 2.056 202 R HA 0.389 4.729 4.340 0.000 0.000 0.215 202 R C 0.215 176.495 176.300 -0.034 0.000 1.205 202 R CA 0.456 56.527 56.100 -0.049 0.000 1.020 202 R CB 0.238 30.508 30.300 -0.049 0.000 0.911 202 R HN 0.204 nan 8.270 nan 0.000 0.451 203 K N 0.157 120.539 120.400 -0.030 0.000 2.400 203 K HA 0.417 4.737 4.320 0.000 0.000 0.246 203 K C -2.715 173.897 176.600 0.020 0.000 0.995 203 K CA -2.547 53.740 56.287 0.001 0.000 0.840 203 K CB 2.306 34.808 32.500 0.003 0.000 1.293 203 K HN -0.087 nan 8.250 nan 0.000 0.445 204 P HA -0.044 nan 4.420 nan 0.000 0.262 204 P C -1.146 176.232 177.300 0.131 0.000 1.199 204 P CA -0.118 63.030 63.100 0.081 0.000 0.763 204 P CB 0.309 32.075 31.700 0.109 0.000 0.790 205 L N 5.793 127.052 121.223 0.058 0.000 2.350 205 L HA 0.457 4.797 4.340 0.000 0.000 0.275 205 L C -0.869 176.049 176.870 0.079 0.000 1.099 205 L CA -0.130 54.749 54.840 0.065 0.000 0.808 205 L CB 1.217 43.253 42.059 -0.039 0.000 1.149 205 L HN 0.072 nan 8.230 nan 0.000 0.442 206 V N 6.198 126.194 119.914 0.138 0.000 2.409 206 V HA 0.399 4.519 4.120 0.000 0.000 0.290 206 V C -0.706 175.480 176.094 0.153 0.000 1.017 206 V CA -0.492 61.878 62.300 0.117 0.000 0.841 206 V CB 1.268 33.122 31.823 0.052 0.000 1.003 206 V HN 0.688 nan 8.190 nan 0.000 0.426 207 L N 7.161 128.464 121.223 0.133 0.000 2.296 207 L HA 0.929 5.269 4.340 0.000 0.000 0.286 207 L C -0.221 176.747 176.870 0.163 0.000 1.023 207 L CA -0.036 54.887 54.840 0.138 0.000 0.812 207 L CB 1.115 43.211 42.059 0.062 0.000 1.223 207 L HN 0.948 nan 8.230 nan 0.000 0.421 208 C N 2.204 121.582 119.300 0.130 0.000 3.173 208 C HA 1.065 5.526 4.460 0.000 0.000 0.310 208 C C 0.027 175.013 174.990 -0.007 0.000 1.306 208 C CA 0.052 59.045 59.018 -0.040 0.000 1.426 208 C CB 1.070 28.670 27.740 -0.233 0.000 1.800 208 C HN 1.592 nan 8.230 nan 0.000 0.470 209 G N 0.978 109.724 108.800 -0.089 0.000 2.347 209 G HA2 0.278 4.238 3.960 0.000 0.000 0.341 209 G HA3 0.278 4.238 3.960 0.000 0.000 0.341 209 G C -1.586 173.326 174.900 0.021 0.000 1.287 209 G CA -0.086 45.001 45.100 -0.021 0.000 0.984 209 G HN 1.087 nan 8.290 nan 0.000 0.526 210 D N 0.697 121.112 120.400 0.025 0.000 2.455 210 D HA 0.243 4.883 4.640 0.000 0.000 0.234 210 D C 1.771 178.081 176.300 0.018 0.000 1.224 210 D CA -0.201 53.812 54.000 0.022 0.000 0.999 210 D CB 0.110 40.934 40.800 0.040 0.000 1.072 210 D HN 0.364 nan 8.370 nan 0.000 0.514 211 L N 2.733 124.048 121.223 0.154 0.000 2.622 211 L HA -0.043 4.297 4.340 0.000 0.000 0.233 211 L C 0.828 177.767 176.870 0.115 0.000 1.156 211 L CA -0.111 54.858 54.840 0.214 0.000 0.866 211 L CB -0.492 41.830 42.059 0.438 0.000 0.980 211 L HN 0.388 nan 8.230 nan 0.000 0.448 212 N N 0.630 119.335 118.700 0.008 0.000 2.705 212 N HA -0.175 4.565 4.740 0.000 0.000 0.255 212 N C -1.143 174.365 175.510 -0.004 0.000 1.008 212 N CA 0.442 53.435 53.050 -0.094 0.000 0.742 212 N CB -0.729 37.592 38.487 -0.276 0.000 0.906 212 N HN 0.059 nan 8.380 nan 0.000 0.541 213 V N -0.247 119.731 119.914 0.106 0.000 2.924 213 V HA 0.612 4.732 4.120 0.000 0.000 0.300 213 V C -0.679 175.514 176.094 0.165 0.000 1.227 213 V CA -0.752 61.608 62.300 0.100 0.000 0.954 213 V CB 2.035 33.868 31.823 0.015 0.000 1.055 213 V HN 0.318 nan 8.190 nan 0.000 0.429 214 A N 2.814 125.806 122.820 0.288 0.000 2.621 214 A HA 0.381 4.701 4.320 0.000 0.000 0.329 214 A C 0.894 178.613 177.584 0.225 0.000 1.458 214 A CA -0.045 52.212 52.037 0.366 0.000 1.052 214 A CB -0.506 18.843 19.000 0.580 0.000 1.142 214 A HN 1.104 nan 8.150 nan 0.000 0.523 215 H N 1.549 120.539 119.070 -0.134 0.000 2.252 215 H HA -0.109 4.447 4.556 0.000 0.000 0.292 215 H C 0.177 175.451 175.328 -0.091 0.000 1.082 215 H CA 1.790 57.639 56.048 -0.331 0.000 1.229 215 H CB 0.368 29.799 29.762 -0.551 0.000 1.353 215 H HN 0.625 nan 8.280 nan 0.000 0.488 216 E N -0.132 120.027 120.200 -0.067 0.000 2.249 216 E HA 0.072 4.422 4.350 0.000 0.000 0.263 216 E C 0.954 177.678 176.600 0.206 0.000 0.950 216 E CA -0.411 55.939 56.400 -0.083 0.000 0.827 216 E CB 1.430 31.055 29.700 -0.125 0.000 1.220 216 E HN 0.437 nan 8.360 nan 0.000 0.411 217 E N 0.353 120.688 120.200 0.224 0.000 2.209 217 E HA -0.184 4.166 4.350 0.000 0.000 0.196 217 E C 1.608 178.253 176.600 0.075 0.000 0.993 217 E CA 0.595 57.153 56.400 0.262 0.000 0.819 217 E CB -0.041 29.775 29.700 0.193 0.000 0.745 217 E HN 0.271 nan 8.360 nan 0.000 0.477 218 I N 1.589 122.202 120.570 0.072 0.000 2.756 218 I HA -0.160 4.011 4.170 0.000 0.000 0.262 218 I C 0.598 176.782 176.117 0.111 0.000 1.225 218 I CA 1.173 62.505 61.300 0.053 0.000 1.472 218 I CB 0.098 38.119 38.000 0.035 0.000 1.094 218 I HN -0.124 nan 8.210 nan 0.000 0.454 219 D N 1.956 122.432 120.400 0.127 0.000 2.413 219 D HA 0.246 4.886 4.640 0.000 0.000 0.237 219 D C 0.054 176.365 176.300 0.018 0.000 1.171 219 D CA 0.327 54.417 54.000 0.151 0.000 0.839 219 D CB -0.291 40.623 40.800 0.190 0.000 0.950 219 D HN 0.410 nan 8.370 nan 0.000 0.499 220 L N -3.774 117.362 121.223 -0.145 0.000 2.731 220 L HA 0.443 4.783 4.340 0.000 0.000 0.256 220 L C 0.547 177.038 176.870 -0.633 0.000 0.947 220 L CA -1.029 53.354 54.840 -0.762 0.000 0.914 220 L CB 1.778 43.212 42.059 -1.040 0.000 1.470 220 L HN -0.397 nan 8.230 nan 0.000 0.421 221 R N 1.586 121.542 120.500 -0.907 0.000 2.105 221 R HA 0.083 4.423 4.340 0.000 0.000 0.239 221 R C 0.007 176.142 176.300 -0.275 0.000 1.135 221 R CA 1.829 57.750 56.100 -0.298 0.000 0.967 221 R CB -0.136 30.024 30.300 -0.234 0.000 0.861 221 R HN 0.804 nan 8.270 nan 0.000 0.442 222 N N -0.319 118.091 118.700 -0.484 0.000 2.762 222 N HA 0.188 4.928 4.740 0.000 0.000 0.252 222 N C -2.420 172.742 175.510 -0.580 0.000 1.269 222 N CA -1.387 51.423 53.050 -0.399 0.000 0.799 222 N CB 1.842 40.148 38.487 -0.301 0.000 1.173 222 N HN 0.003 nan 8.380 nan 0.000 0.516 223 P HA -0.094 nan 4.420 nan 0.000 0.215 223 P C 1.315 178.339 177.300 -0.461 0.000 1.157 223 P CA 1.332 63.974 63.100 -0.765 0.000 0.868 223 P CB 0.742 32.246 31.700 -0.327 0.000 0.788 224 K N -0.879 119.398 120.400 -0.205 0.000 2.001 224 K HA -0.027 4.294 4.320 0.000 0.000 0.208 224 K C 2.205 178.758 176.600 -0.080 0.000 1.048 224 K CA 1.549 57.791 56.287 -0.075 0.000 0.932 224 K CB -1.084 31.390 32.500 -0.044 0.000 0.715 224 K HN 0.124 nan 8.250 nan 0.000 0.437 225 G N 0.695 109.418 108.800 -0.128 0.000 2.807 225 G HA2 -0.144 3.816 3.960 0.000 0.000 0.207 225 G HA3 -0.144 3.816 3.960 0.000 0.000 0.207 225 G C 0.664 175.514 174.900 -0.083 0.000 1.151 225 G CA 0.350 45.395 45.100 -0.091 0.000 0.800 225 G HN 0.234 nan 8.290 nan 0.000 0.523 226 N N -0.446 118.176 118.700 -0.130 0.000 2.307 226 N HA 0.091 4.831 4.740 0.000 0.000 0.248 226 N C 1.081 176.685 175.510 0.156 0.000 1.322 226 N CA -0.208 52.816 53.050 -0.044 0.000 0.861 226 N CB 0.580 38.900 38.487 -0.278 0.000 1.303 226 N HN 0.244 nan 8.380 nan 0.000 0.498 227 K N 0.419 120.936 120.400 0.196 0.000 2.439 227 K HA 0.068 4.388 4.320 0.000 0.000 0.197 227 K C 0.835 177.555 176.600 0.200 0.000 1.041 227 K CA 0.777 57.255 56.287 0.318 0.000 0.970 227 K CB 0.367 33.002 32.500 0.225 0.000 0.773 227 K HN -0.050 nan 8.250 nan 0.000 0.479 228 K N 1.168 121.662 120.400 0.158 0.000 2.896 228 K HA 0.093 4.413 4.320 0.000 0.000 0.210 228 K C -0.875 175.804 176.600 0.133 0.000 1.116 228 K CA -0.185 56.174 56.287 0.121 0.000 1.050 228 K CB 0.351 32.902 32.500 0.085 0.000 0.812 228 K HN 0.017 nan 8.250 nan 0.000 0.462 229 N N 0.277 119.093 118.700 0.193 0.000 2.235 229 N HA 0.279 5.019 4.740 0.000 0.000 0.293 229 N C -1.153 174.503 175.510 0.242 0.000 1.083 229 N CA -0.329 52.846 53.050 0.208 0.000 0.801 229 N CB 1.974 40.624 38.487 0.272 0.000 1.559 229 N HN 0.045 nan 8.380 nan 0.000 0.472 230 A N 0.906 123.801 122.820 0.126 0.000 2.561 230 A HA 0.418 4.738 4.320 0.000 0.000 0.234 230 A C 1.420 179.040 177.584 0.060 0.000 1.055 230 A CA 1.260 53.332 52.037 0.059 0.000 0.756 230 A CB -0.716 18.260 19.000 -0.041 0.000 0.986 230 A HN 1.485 nan 8.150 nan 0.000 0.505 231 G N -0.209 108.647 108.800 0.093 0.000 2.234 231 G HA2 -0.248 3.712 3.960 0.000 0.000 0.235 231 G HA3 -0.248 3.712 3.960 0.000 0.000 0.235 231 G C 0.332 175.534 174.900 0.502 0.000 0.997 231 G CA 0.829 46.035 45.100 0.176 0.000 0.623 231 G HN 1.503 nan 8.290 nan 0.000 0.514 232 F N 2.668 122.806 119.950 0.313 0.000 2.817 232 F HA 0.384 4.911 4.527 0.000 0.000 0.319 232 F C 1.288 177.153 175.800 0.107 0.000 1.136 232 F CA 0.720 58.838 58.000 0.197 0.000 1.177 232 F CB 0.478 39.559 39.000 0.134 0.000 1.088 232 F HN 0.274 nan 8.300 nan 0.000 0.520 233 T N -0.518 114.088 114.554 0.087 0.000 2.918 233 T HA 0.167 4.517 4.350 0.000 0.000 0.302 233 T C -1.365 173.286 174.700 -0.082 0.000 1.045 233 T CA -1.420 60.691 62.100 0.018 0.000 1.114 233 T CB 1.142 70.039 68.868 0.049 0.000 0.965 233 T HN 0.020 nan 8.240 nan 0.000 0.540 234 P HA -0.113 nan 4.420 nan 0.000 0.223 234 P C 0.963 178.242 177.300 -0.036 0.000 1.144 234 P CA 1.006 64.052 63.100 -0.089 0.000 0.783 234 P CB 0.242 31.910 31.700 -0.053 0.000 0.771 235 Q N 0.207 120.001 119.800 -0.010 0.000 2.089 235 Q HA -0.067 4.273 4.340 0.000 0.000 0.195 235 Q C 2.342 178.358 176.000 0.027 0.000 0.963 235 Q CA 1.205 57.015 55.803 0.011 0.000 0.834 235 Q CB -0.456 28.293 28.738 0.018 0.000 0.906 235 Q HN 0.333 nan 8.270 nan 0.000 0.452 236 E N 0.610 120.826 120.200 0.027 0.000 2.023 236 E HA -0.197 4.153 4.350 0.000 0.000 0.196 236 E C 2.095 178.748 176.600 0.088 0.000 1.003 236 E CA 1.051 57.486 56.400 0.058 0.000 0.809 236 E CB -0.100 29.630 29.700 0.050 0.000 0.755 236 E HN 0.200 nan 8.360 nan 0.000 0.449 237 R N 0.683 121.195 120.500 0.019 0.000 2.096 237 R HA -0.218 4.122 4.340 0.000 0.000 0.240 237 R C 2.568 178.963 176.300 0.158 0.000 1.139 237 R CA 1.728 57.856 56.100 0.047 0.000 0.952 237 R CB -0.336 29.864 30.300 -0.167 0.000 0.854 237 R HN 0.275 nan 8.270 nan 0.000 0.436 238 Q N 0.008 119.852 119.800 0.074 0.000 1.993 238 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 238 Q C 2.156 178.211 176.000 0.093 0.000 0.984 238 Q CA 1.907 57.756 55.803 0.076 0.000 0.837 238 Q CB -0.363 28.394 28.738 0.031 0.000 0.902 238 Q HN 0.437 nan 8.270 nan 0.000 0.423 239 G N 0.294 109.141 108.800 0.078 0.000 2.469 239 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 239 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 239 G C 1.210 176.146 174.900 0.060 0.000 1.136 239 G CA 0.886 46.021 45.100 0.059 0.000 0.759 239 G HN 0.486 nan 8.290 nan 0.000 0.562 240 F N 2.044 121.969 119.950 -0.042 0.000 2.113 240 F HA 0.076 4.603 4.527 0.000 0.000 0.297 240 F C 2.636 178.308 175.800 -0.214 0.000 1.103 240 F CA 1.691 59.607 58.000 -0.140 0.000 1.248 240 F CB -0.344 38.548 39.000 -0.180 0.000 0.999 240 F HN 0.129 nan 8.300 nan 0.000 0.475 241 G N -0.196 108.713 108.800 0.181 0.000 2.421 241 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 241 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 241 G C 1.479 176.368 174.900 -0.019 0.000 1.171 241 G CA 0.928 46.121 45.100 0.155 0.000 0.775 241 G HN 0.448 nan 8.290 nan 0.000 0.543 242 E N -0.145 120.048 120.200 -0.012 0.000 2.130 242 E HA -0.186 4.164 4.350 0.000 0.000 0.196 242 E C 2.388 178.911 176.600 -0.127 0.000 0.998 242 E CA 0.961 57.330 56.400 -0.051 0.000 0.806 242 E CB -0.213 29.466 29.700 -0.035 0.000 0.738 242 E HN 0.389 nan 8.360 nan 0.000 0.459 243 L N 1.033 122.131 121.223 -0.209 0.000 1.970 243 L HA -0.227 4.113 4.340 0.000 0.000 0.212 243 L C 2.215 178.892 176.870 -0.322 0.000 1.071 243 L CA 1.574 56.226 54.840 -0.314 0.000 0.751 243 L CB -0.326 41.440 42.059 -0.488 0.000 0.889 243 L HN 0.111 nan 8.230 nan 0.000 0.432 244 L N -0.880 120.122 121.223 -0.368 0.000 1.990 244 L HA -0.320 4.020 4.340 0.000 0.000 0.213 244 L C 2.701 179.493 176.870 -0.129 0.000 1.072 244 L CA 1.966 56.657 54.840 -0.248 0.000 0.755 244 L CB -0.797 41.155 42.059 -0.178 0.000 0.889 244 L HN 0.427 nan 8.230 nan 0.000 0.432 245 Q N -0.402 119.342 119.800 -0.093 0.000 2.020 245 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 245 Q C 2.452 178.390 176.000 -0.103 0.000 0.982 245 Q CA 1.619 57.385 55.803 -0.062 0.000 0.838 245 Q CB -0.402 28.315 28.738 -0.035 0.000 0.899 245 Q HN 0.566 nan 8.270 nan 0.000 0.423 246 A N 0.702 123.448 122.820 -0.123 0.000 1.884 246 A HA -0.232 4.088 4.320 0.000 0.000 0.219 246 A C 2.396 179.882 177.584 -0.163 0.000 1.197 246 A CA 2.040 53.996 52.037 -0.135 0.000 0.637 246 A CB -1.145 17.768 19.000 -0.144 0.000 0.827 246 A HN 0.225 nan 8.150 nan 0.000 0.450 247 V N 0.796 120.592 119.914 -0.197 0.000 2.220 247 V HA -0.096 4.024 4.120 0.000 0.000 0.246 247 V C -0.657 175.297 176.094 -0.234 0.000 1.049 247 V CA 2.016 64.185 62.300 -0.219 0.000 1.003 247 V CB -1.868 29.813 31.823 -0.236 0.000 0.634 247 V HN 0.603 nan 8.190 nan 0.000 0.444 248 P HA 0.551 nan 4.420 nan 0.000 0.284 248 P C -1.075 176.096 177.300 -0.216 0.000 1.287 248 P CA -0.335 62.600 63.100 -0.274 0.000 0.824 248 P CB 2.202 33.678 31.700 -0.374 0.000 1.180 249 L N -0.663 120.521 121.223 -0.066 0.000 2.322 249 L HA 0.810 5.150 4.340 0.000 0.000 0.252 249 L C -0.547 176.381 176.870 0.098 0.000 1.055 249 L CA -0.981 53.864 54.840 0.008 0.000 0.849 249 L CB 2.066 44.060 42.059 -0.108 0.000 1.446 249 L HN 0.451 nan 8.230 nan 0.000 0.416 250 A N -0.116 122.746 122.820 0.070 0.000 2.398 250 A HA 0.421 4.741 4.320 0.000 0.000 0.301 250 A C -1.309 176.336 177.584 0.101 0.000 1.041 250 A CA -0.454 51.612 52.037 0.049 0.000 0.711 250 A CB 1.288 20.244 19.000 -0.072 0.000 1.240 250 A HN 0.632 nan 8.150 nan 0.000 0.420 251 D N 2.872 123.379 120.400 0.178 0.000 2.441 251 D HA 0.076 4.716 4.640 0.000 0.000 0.243 251 D C 1.683 178.183 176.300 0.333 0.000 1.257 251 D CA 0.905 55.096 54.000 0.318 0.000 1.027 251 D CB 0.416 41.458 40.800 0.403 0.000 1.084 251 D HN 0.592 nan 8.370 nan 0.000 0.514 252 S N 3.553 119.437 115.700 0.306 0.000 2.390 252 S HA -0.328 4.143 4.470 0.000 0.000 0.234 252 S C 1.938 176.748 174.600 0.349 0.000 1.063 252 S CA 0.979 59.340 58.200 0.269 0.000 1.108 252 S CB -0.850 62.513 63.200 0.272 0.000 0.975 252 S HN 0.554 nan 8.310 nan 0.000 0.442 253 F N 3.189 123.335 119.950 0.327 0.000 2.075 253 F HA 0.001 4.528 4.527 0.000 0.000 0.297 253 F C 2.745 178.750 175.800 0.342 0.000 1.113 253 F CA 1.889 60.106 58.000 0.362 0.000 1.218 253 F CB -0.547 38.643 39.000 0.318 0.000 0.984 253 F HN 0.153 nan 8.300 nan 0.000 0.472 254 R N -0.153 120.592 120.500 0.408 0.000 2.139 254 R HA -0.261 4.079 4.340 0.000 0.000 0.243 254 R C 2.178 178.528 176.300 0.084 0.000 1.145 254 R CA 2.208 58.459 56.100 0.250 0.000 0.976 254 R CB -1.335 29.169 30.300 0.339 0.000 0.866 254 R HN 0.607 nan 8.270 nan 0.000 0.449 255 H N -0.870 118.209 119.070 0.016 0.000 2.457 255 H HA 0.075 4.631 4.556 0.000 0.000 0.294 255 H C 1.404 176.610 175.328 -0.204 0.000 1.064 255 H CA 1.691 57.700 56.048 -0.066 0.000 1.330 255 H CB 0.136 29.876 29.762 -0.036 0.000 1.395 255 H HN 0.246 nan 8.280 nan 0.000 0.541 256 L N -0.913 120.133 121.223 -0.294 0.000 2.416 256 L HA 0.063 4.403 4.340 0.000 0.000 0.216 256 L C -0.036 176.131 176.870 -1.172 0.000 1.098 256 L CA 0.245 54.642 54.840 -0.738 0.000 0.840 256 L CB 0.378 41.956 42.059 -0.801 0.000 0.981 256 L HN 0.282 nan 8.230 nan 0.000 0.462 257 Y N -1.856 118.205 120.300 -0.399 0.000 2.501 257 Y HA 0.290 4.840 4.550 0.000 0.000 0.331 257 Y C -1.899 173.875 175.900 -0.211 0.000 0.950 257 Y CA -1.799 56.093 58.100 -0.347 0.000 1.120 257 Y CB -0.012 38.123 38.460 -0.540 0.000 1.154 257 Y HN -0.077 nan 8.280 nan 0.000 0.630 258 P HA -0.156 nan 4.420 nan 0.000 0.218 258 P C 1.214 178.509 177.300 -0.008 0.000 1.146 258 P CA 1.618 64.697 63.100 -0.036 0.000 0.813 258 P CB 0.522 32.173 31.700 -0.080 0.000 0.778 259 N N -1.905 116.788 118.700 -0.011 0.000 2.278 259 N HA -0.015 4.725 4.740 0.000 0.000 0.181 259 N C -0.082 175.428 175.510 -0.001 0.000 1.023 259 N CA 0.691 53.735 53.050 -0.010 0.000 0.862 259 N CB -0.935 37.545 38.487 -0.012 0.000 1.003 259 N HN -0.012 nan 8.380 nan 0.000 0.431 260 T N 3.627 118.214 114.554 0.054 0.000 2.738 260 T HA 0.070 4.420 4.350 0.000 0.000 0.277 260 T C -2.307 172.400 174.700 0.013 0.000 0.981 260 T CA -0.574 61.574 62.100 0.079 0.000 1.211 260 T CB 0.677 69.653 68.868 0.181 0.000 0.932 260 T HN 0.248 nan 8.240 nan 0.000 0.522 261 P HA 0.327 nan 4.420 nan 0.000 0.287 261 P C -0.349 176.669 177.300 -0.470 0.000 1.292 261 P CA -1.026 61.822 63.100 -0.419 0.000 0.879 261 P CB 0.903 32.131 31.700 -0.787 0.000 1.214 262 Y N -3.171 116.921 120.300 -0.347 0.000 4.729 262 Y HA -0.235 4.315 4.550 0.000 0.000 0.239 262 Y C 0.587 175.654 175.900 -1.387 0.000 1.043 262 Y CA -0.071 57.532 58.100 -0.829 0.000 2.045 262 Y CB -2.401 35.902 38.460 -0.261 0.000 1.599 262 Y HN 0.461 nan 8.280 nan 0.000 0.655 263 A N 0.871 122.962 122.820 -1.214 0.000 2.807 263 A HA 0.566 4.887 4.320 0.000 0.000 0.307 263 A C -0.494 176.580 177.584 -0.849 0.000 1.532 263 A CA -0.105 51.026 52.037 -1.510 0.000 1.215 263 A CB -0.549 17.733 19.000 -1.195 0.000 1.127 263 A HN 0.404 nan 8.150 nan 0.000 0.543 264 Y N 0.507 120.521 120.300 -0.476 0.000 2.387 264 Y HA 0.401 4.951 4.550 0.000 0.000 0.336 264 Y C 1.538 176.948 175.900 -0.817 0.000 1.067 264 Y CA -0.492 57.230 58.100 -0.630 0.000 1.114 264 Y CB 2.106 40.092 38.460 -0.790 0.000 1.208 264 Y HN 0.611 nan 8.280 nan 0.000 0.458 265 T N -1.361 112.837 114.554 -0.594 0.000 3.044 265 T HA 0.204 4.555 4.350 0.000 0.000 0.260 265 T C -0.567 173.870 174.700 -0.439 0.000 1.019 265 T CA -0.074 61.767 62.100 -0.431 0.000 0.921 265 T CB -0.119 68.610 68.868 -0.232 0.000 1.053 265 T HN 0.430 nan 8.240 nan 0.000 0.533 266 F N 0.758 120.095 119.950 -1.022 0.000 2.608 266 F HA 0.636 5.163 4.527 0.000 0.000 0.309 266 F C -2.470 172.864 175.800 -0.777 0.000 1.103 266 F CA -1.672 55.867 58.000 -0.768 0.000 0.954 266 F CB 1.473 40.014 39.000 -0.766 0.000 1.267 266 F HN 0.060 nan 8.300 nan 0.000 0.444 267 W N 4.810 125.331 121.300 -1.297 0.000 3.097 267 W HA 0.274 4.934 4.660 0.000 0.000 0.335 267 W C -0.474 175.266 176.519 -1.299 0.000 1.114 267 W CA -0.985 55.729 57.345 -1.052 0.000 1.231 267 W CB 1.900 31.095 29.460 -0.441 0.000 1.388 267 W HN 0.689 nan 8.180 nan 0.000 0.485 268 T N 1.048 115.112 114.554 -0.816 0.000 2.900 268 T HA -0.018 4.332 4.350 0.000 0.000 0.307 268 T C 0.817 175.453 174.700 -0.107 0.000 1.065 268 T CA 0.664 62.551 62.100 -0.355 0.000 1.105 268 T CB 0.633 69.488 68.868 -0.022 0.000 0.979 268 T HN 0.292 nan 8.240 nan 0.000 0.544 269 Y N 2.262 122.554 120.300 -0.013 0.000 2.352 269 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 269 Y C 1.729 177.633 175.900 0.006 0.000 1.136 269 Y CA 0.610 58.714 58.100 0.007 0.000 1.227 269 Y CB -0.304 38.176 38.460 0.034 0.000 0.991 269 Y HN 0.501 nan 8.280 nan 0.000 0.545 270 M N 0.446 120.148 119.600 0.170 0.000 2.252 270 M HA 0.046 4.526 4.480 0.000 0.000 0.333 270 M C 0.400 176.744 176.300 0.073 0.000 1.111 270 M CA 0.220 55.582 55.300 0.104 0.000 1.140 270 M CB 0.056 32.711 32.600 0.091 0.000 1.538 270 M HN 0.305 nan 8.290 nan 0.000 0.448 271 M N 1.505 121.137 119.600 0.054 0.000 7.319 271 M HA -0.310 4.170 4.480 0.000 0.000 0.207 271 M C 0.436 176.756 176.300 0.033 0.000 0.480 271 M CA 1.062 56.383 55.300 0.035 0.000 1.311 271 M CB -1.178 31.441 32.600 0.031 0.000 0.421 271 M HN 0.821 nan 8.290 nan 0.000 0.243 272 N N 0.061 118.771 118.700 0.016 0.000 2.453 272 N HA 0.577 5.318 4.740 0.000 0.000 0.270 272 N C 0.818 176.319 175.510 -0.015 0.000 1.195 272 N CA 0.755 53.807 53.050 0.002 0.000 0.902 272 N CB -0.102 38.379 38.487 -0.010 0.000 1.186 272 N HN 0.673 nan 8.380 nan 0.000 0.510 273 A N 1.005 123.828 122.820 0.006 0.000 1.916 273 A HA -0.319 4.002 4.320 0.000 0.000 0.224 273 A C 2.232 179.798 177.584 -0.029 0.000 1.366 273 A CA 2.124 54.175 52.037 0.025 0.000 0.692 273 A CB -0.670 18.355 19.000 0.042 0.000 0.841 273 A HN 0.548 nan 8.150 nan 0.000 0.480 274 R N -0.292 120.097 120.500 -0.185 0.000 2.073 274 R HA -0.124 4.216 4.340 0.000 0.000 0.234 274 R C 2.473 178.554 176.300 -0.364 0.000 1.134 274 R CA 1.973 57.746 56.100 -0.545 0.000 0.952 274 R CB -0.371 29.596 30.300 -0.556 0.000 0.850 274 R HN 0.714 nan 8.270 nan 0.000 0.433 275 S N -0.302 115.281 115.700 -0.195 0.000 2.537 275 S HA -0.072 4.398 4.470 0.000 0.000 0.240 275 S C 1.085 175.629 174.600 -0.092 0.000 0.981 275 S CA 0.972 59.093 58.200 -0.132 0.000 0.948 275 S CB 0.032 63.184 63.200 -0.080 0.000 0.759 275 S HN 0.372 nan 8.310 nan 0.000 0.531 276 K N 0.508 120.863 120.400 -0.075 0.000 2.447 276 K HA 0.276 4.596 4.320 0.000 0.000 0.205 276 K C 0.233 176.854 176.600 0.035 0.000 1.059 276 K CA 0.076 56.349 56.287 -0.023 0.000 1.065 276 K CB 0.073 32.569 32.500 -0.007 0.000 0.885 276 K HN 0.357 nan 8.250 nan 0.000 0.545 277 N N 0.967 119.689 118.700 0.038 0.000 2.666 277 N HA -0.180 4.560 4.740 0.000 0.000 0.248 277 N C -0.946 174.898 175.510 0.557 0.000 1.118 277 N CA 0.391 53.633 53.050 0.319 0.000 0.722 277 N CB -0.765 37.873 38.487 0.252 0.000 1.050 277 N HN -0.056 nan 8.380 nan 0.000 0.550 278 V N 0.466 120.608 119.914 0.380 0.000 2.162 278 V HA 0.569 4.690 4.120 0.000 0.000 0.255 278 V C 1.312 177.458 176.094 0.087 0.000 1.304 278 V CA 0.403 62.814 62.300 0.185 0.000 1.198 278 V CB 0.239 32.096 31.823 0.056 0.000 1.333 278 V HN 0.446 nan 8.190 nan 0.000 0.493 279 G N 1.838 110.516 108.800 -0.205 0.000 3.176 279 G HA2 0.690 4.650 3.960 0.000 0.000 0.272 279 G HA3 0.690 4.650 3.960 0.000 0.000 0.272 279 G C -1.891 172.406 174.900 -1.005 0.000 1.349 279 G CA -0.670 44.048 45.100 -0.636 0.000 0.953 279 G HN 0.370 nan 8.290 nan 0.000 0.559 280 W N -1.054 119.791 121.300 -0.759 0.000 2.820 280 W HA 0.750 5.410 4.660 0.000 0.000 0.350 280 W C 0.202 176.516 176.519 -0.342 0.000 1.116 280 W CA -1.119 55.947 57.345 -0.466 0.000 1.146 280 W CB 1.513 30.919 29.460 -0.091 0.000 1.433 280 W HN 0.373 nan 8.180 nan 0.000 0.561 281 R N 2.233 122.746 120.500 0.022 0.000 2.335 281 R HA 0.399 4.739 4.340 0.000 0.000 0.302 281 R C -0.121 176.055 176.300 -0.208 0.000 1.147 281 R CA -0.143 55.865 56.100 -0.154 0.000 1.111 281 R CB -0.024 30.162 30.300 -0.190 0.000 1.122 281 R HN 0.722 nan 8.270 nan 0.000 0.557 282 L N 1.784 122.910 121.223 -0.161 0.000 2.616 282 L HA 0.264 4.604 4.340 0.000 0.000 0.229 282 L C -0.185 176.620 176.870 -0.110 0.000 1.110 282 L CA 0.214 55.007 54.840 -0.078 0.000 0.884 282 L CB 0.268 42.282 42.059 -0.076 0.000 1.115 282 L HN 0.411 nan 8.230 nan 0.000 0.481 283 D N -0.428 119.784 120.400 -0.313 0.000 2.308 283 D HA 0.460 5.100 4.640 0.000 0.000 0.242 283 D C -1.072 174.966 176.300 -0.437 0.000 1.059 283 D CA -0.195 53.671 54.000 -0.225 0.000 0.830 283 D CB 2.027 42.742 40.800 -0.141 0.000 1.161 283 D HN -0.137 nan 8.370 nan 0.000 0.494 284 Y N -0.062 120.199 120.300 -0.064 0.000 2.662 284 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 284 Y C -0.433 175.364 175.900 -0.173 0.000 1.066 284 Y CA -1.185 56.915 58.100 -0.001 0.000 1.116 284 Y CB 1.692 40.262 38.460 0.184 0.000 1.308 284 Y HN 0.252 nan 8.280 nan 0.000 0.502 285 F N 2.066 122.220 119.950 0.341 0.000 2.686 285 F HA 0.408 4.935 4.527 0.000 0.000 0.365 285 F C -1.121 174.786 175.800 0.178 0.000 1.196 285 F CA -0.501 57.621 58.000 0.204 0.000 1.198 285 F CB 0.676 39.769 39.000 0.155 0.000 1.454 285 F HN 0.052 nan 8.300 nan 0.000 0.539 286 L N 5.615 127.005 121.223 0.280 0.000 2.265 286 L HA 0.580 4.920 4.340 0.000 0.000 0.288 286 L C -0.412 176.520 176.870 0.102 0.000 1.058 286 L CA -0.694 54.232 54.840 0.142 0.000 0.809 286 L CB 0.829 42.897 42.059 0.015 0.000 1.179 286 L HN 0.436 nan 8.230 nan 0.000 0.429 287 L N 0.200 121.466 121.223 0.071 0.000 2.401 287 L HA 0.641 4.981 4.340 0.000 0.000 0.266 287 L C 0.102 176.986 176.870 0.023 0.000 0.991 287 L CA -0.759 54.100 54.840 0.031 0.000 0.818 287 L CB 1.884 43.943 42.059 0.000 0.000 1.321 287 L HN 0.326 nan 8.230 nan 0.000 0.413 288 S N 0.343 116.050 115.700 0.012 0.000 2.549 288 S HA -0.028 4.442 4.470 0.000 0.000 0.278 288 S C 1.170 175.828 174.600 0.097 0.000 1.344 288 S CA 0.021 58.237 58.200 0.026 0.000 1.025 288 S CB 0.018 63.212 63.200 -0.010 0.000 0.851 288 S HN 0.779 nan 8.310 nan 0.000 0.530 289 H N 1.289 120.317 119.070 -0.070 0.000 2.387 289 H HA -0.112 4.444 4.556 0.000 0.000 0.299 289 H C 2.364 177.651 175.328 -0.068 0.000 1.099 289 H CA 1.370 57.374 56.048 -0.073 0.000 1.315 289 H CB -0.094 29.635 29.762 -0.056 0.000 1.380 289 H HN 0.711 nan 8.280 nan 0.000 0.513 290 S N 0.979 116.726 115.700 0.078 0.000 2.440 290 S HA -0.106 4.364 4.470 0.000 0.000 0.238 290 S C 1.926 176.524 174.600 -0.004 0.000 1.010 290 S CA 0.773 58.989 58.200 0.026 0.000 0.972 290 S CB -0.408 62.803 63.200 0.019 0.000 0.774 290 S HN 0.328 nan 8.310 nan 0.000 0.501 291 L N 0.361 121.573 121.223 -0.019 0.000 2.558 291 L HA 0.235 4.575 4.340 0.000 0.000 0.225 291 L C 1.936 178.754 176.870 -0.086 0.000 1.128 291 L CA 0.165 54.973 54.840 -0.054 0.000 0.868 291 L CB -0.467 41.549 42.059 -0.072 0.000 1.006 291 L HN 0.289 nan 8.230 nan 0.000 0.454 292 L N 0.745 121.901 121.223 -0.112 0.000 2.141 292 L HA -0.081 4.259 4.340 0.000 0.000 0.209 292 L C -0.173 176.638 176.870 -0.099 0.000 1.094 292 L CA 0.945 55.675 54.840 -0.183 0.000 0.763 292 L CB -1.558 40.322 42.059 -0.298 0.000 0.908 292 L HN 0.241 nan 8.230 nan 0.000 0.437 293 P HA -0.026 nan 4.420 nan 0.000 0.241 293 P C 0.870 178.158 177.300 -0.020 0.000 1.191 293 P CA 1.147 64.232 63.100 -0.025 0.000 0.771 293 P CB 0.394 32.084 31.700 -0.017 0.000 0.929 294 A N -0.537 122.263 122.820 -0.033 0.000 2.229 294 A HA 0.185 4.505 4.320 0.000 0.000 0.211 294 A C 0.891 178.455 177.584 -0.033 0.000 1.193 294 A CA -0.154 51.865 52.037 -0.030 0.000 0.879 294 A CB -0.626 18.352 19.000 -0.037 0.000 0.911 294 A HN 0.172 nan 8.150 nan 0.000 0.492 295 L N 0.726 121.921 121.223 -0.046 0.000 2.584 295 L HA 0.087 4.427 4.340 0.000 0.000 0.272 295 L C 0.801 177.681 176.870 0.017 0.000 1.195 295 L CA 0.186 55.004 54.840 -0.037 0.000 0.920 295 L CB 0.297 42.313 42.059 -0.071 0.000 1.173 295 L HN 0.374 nan 8.230 nan 0.000 0.489 296 C N 3.091 122.419 119.300 0.048 0.000 2.587 296 C HA 0.352 4.813 4.460 0.000 0.000 0.287 296 C C 0.701 175.787 174.990 0.160 0.000 1.374 296 C CA -0.090 58.993 59.018 0.108 0.000 1.770 296 C CB -0.385 27.394 27.740 0.064 0.000 2.137 296 C HN 0.935 nan 8.230 nan 0.000 0.550 297 D N -1.628 118.884 120.400 0.186 0.000 2.665 297 D HA 0.345 4.985 4.640 0.000 0.000 0.287 297 D C -1.588 174.866 176.300 0.257 0.000 1.266 297 D CA 0.088 54.241 54.000 0.256 0.000 0.830 297 D CB 1.947 42.958 40.800 0.351 0.000 1.356 297 D HN 0.061 nan 8.370 nan 0.000 0.437 298 S N 0.746 116.667 115.700 0.369 0.000 2.609 298 S HA 0.339 4.809 4.470 0.000 0.000 0.250 298 S C -1.145 173.796 174.600 0.569 0.000 1.112 298 S CA -0.750 57.697 58.200 0.411 0.000 1.102 298 S CB 0.304 63.803 63.200 0.498 0.000 1.124 298 S HN 0.227 nan 8.310 nan 0.000 0.460 299 K N 3.237 123.877 120.400 0.399 0.000 2.095 299 K HA 0.557 4.877 4.320 0.000 0.000 0.252 299 K C -0.379 176.366 176.600 0.242 0.000 0.977 299 K CA -0.712 55.785 56.287 0.350 0.000 0.900 299 K CB 1.320 33.991 32.500 0.285 0.000 1.060 299 K HN 0.593 nan 8.250 nan 0.000 0.449 300 I N 3.506 124.186 120.570 0.183 0.000 2.750 300 I HA 0.119 4.289 4.170 0.000 0.000 0.279 300 I C 0.032 176.224 176.117 0.125 0.000 1.206 300 I CA -0.699 60.649 61.300 0.080 0.000 1.101 300 I CB 0.608 38.588 38.000 -0.032 0.000 1.431 300 I HN 0.201 nan 8.210 nan 0.000 0.551 301 R N 2.828 123.381 120.500 0.089 0.000 3.072 301 R HA 0.051 4.391 4.340 0.000 0.000 0.220 301 R C 0.933 177.223 176.300 -0.016 0.000 1.627 301 R CA -0.010 56.139 56.100 0.081 0.000 1.079 301 R CB -0.757 29.632 30.300 0.149 0.000 1.217 301 R HN 0.441 nan 8.270 nan 0.000 0.615 302 S N 1.829 117.568 115.700 0.065 0.000 2.368 302 S HA -0.125 4.345 4.470 0.000 0.000 0.225 302 S C 1.317 175.873 174.600 -0.074 0.000 1.030 302 S CA 1.155 59.382 58.200 0.045 0.000 0.999 302 S CB 0.083 63.358 63.200 0.126 0.000 0.844 302 S HN 0.525 nan 8.310 nan 0.000 0.459 303 K N 1.575 121.957 120.400 -0.031 0.000 2.574 303 K HA 0.150 4.470 4.320 0.000 0.000 0.193 303 K C 0.436 177.016 176.600 -0.032 0.000 1.035 303 K CA 0.275 56.545 56.287 -0.029 0.000 0.982 303 K CB -0.133 32.381 32.500 0.023 0.000 0.795 303 K HN 0.254 nan 8.250 nan 0.000 0.491 304 A N 2.042 124.784 122.820 -0.130 0.000 2.437 304 A HA 0.272 4.592 4.320 0.000 0.000 0.303 304 A C -0.152 177.366 177.584 -0.110 0.000 1.324 304 A CA -0.408 51.446 52.037 -0.304 0.000 0.983 304 A CB -0.302 18.087 19.000 -1.019 0.000 1.142 304 A HN 0.181 nan 8.150 nan 0.000 0.541 305 L N 2.435 123.693 121.223 0.059 0.000 2.326 305 L HA 0.641 4.981 4.340 0.000 0.000 0.278 305 L C 1.303 178.378 176.870 0.341 0.000 1.092 305 L CA 0.672 55.608 54.840 0.160 0.000 0.810 305 L CB 1.376 43.492 42.059 0.095 0.000 1.153 305 L HN 0.839 nan 8.230 nan 0.000 0.439 306 G N 0.514 109.555 108.800 0.401 0.000 4.103 306 G HA2 0.098 4.058 3.960 0.000 0.000 0.163 306 G HA3 0.098 4.058 3.960 0.000 0.000 0.163 306 G C -0.082 175.042 174.900 0.374 0.000 0.840 306 G CA 0.577 45.934 45.100 0.427 0.000 0.905 306 G HN 0.730 nan 8.290 nan 0.000 0.377 307 S N -0.126 115.789 115.700 0.358 0.000 2.755 307 S HA 0.445 4.915 4.470 0.000 0.000 0.286 307 S C 0.059 174.687 174.600 0.047 0.000 1.207 307 S CA 0.635 58.984 58.200 0.248 0.000 0.892 307 S CB 0.893 64.174 63.200 0.136 0.000 1.240 307 S HN 0.132 nan 8.310 nan 0.000 0.525 308 D N -0.080 120.210 120.400 -0.182 0.000 2.312 308 D HA 0.021 4.661 4.640 0.000 0.000 0.211 308 D C 0.363 176.671 176.300 0.012 0.000 0.964 308 D CA 1.004 54.770 54.000 -0.389 0.000 0.877 308 D CB -0.568 39.955 40.800 -0.461 0.000 0.924 308 D HN 0.612 nan 8.370 nan 0.000 0.515 309 H N -0.607 118.606 119.070 0.238 0.000 2.616 309 H HA 0.457 5.013 4.556 0.000 0.000 0.353 309 H C -0.007 175.565 175.328 0.407 0.000 1.170 309 H CA -0.944 55.306 56.048 0.337 0.000 1.212 309 H CB 2.150 32.068 29.762 0.260 0.000 1.653 309 H HN 0.185 nan 8.280 nan 0.000 0.537 310 C N 1.518 121.024 119.300 0.344 0.000 2.529 310 C HA 0.590 5.050 4.460 0.000 0.000 0.329 310 C C -2.428 172.223 174.990 -0.564 0.000 1.194 310 C CA -2.282 56.689 59.018 -0.079 0.000 1.779 310 C CB 2.225 30.021 27.740 0.095 0.000 2.322 310 C HN 0.529 nan 8.230 nan 0.000 0.500 311 P HA 0.423 nan 4.420 nan 0.000 0.273 311 P C -0.793 176.308 177.300 -0.333 0.000 1.250 311 P CA 0.096 62.577 63.100 -1.032 0.000 0.793 311 P CB 0.702 31.486 31.700 -1.526 0.000 1.011 312 I N -3.048 117.490 120.570 -0.052 0.000 2.571 312 I HA 0.504 4.674 4.170 0.000 0.000 0.289 312 I C -1.068 175.332 176.117 0.472 0.000 1.115 312 I CA -0.627 60.779 61.300 0.176 0.000 1.045 312 I CB 2.325 40.387 38.000 0.102 0.000 1.238 312 I HN 0.045 nan 8.210 nan 0.000 0.424 313 T N 6.425 121.191 114.554 0.353 0.000 2.856 313 T HA 0.665 5.015 4.350 0.000 0.000 0.283 313 T C -0.780 173.789 174.700 -0.219 0.000 1.008 313 T CA -0.533 61.633 62.100 0.109 0.000 0.997 313 T CB 2.167 70.993 68.868 -0.070 0.000 0.992 313 T HN 0.579 nan 8.240 nan 0.000 0.454 314 L N 3.201 124.024 121.223 -0.666 0.000 2.342 314 L HA 0.540 4.880 4.340 0.000 0.000 0.276 314 L C -1.649 174.960 176.870 -0.435 0.000 0.997 314 L CA -0.632 53.749 54.840 -0.766 0.000 0.838 314 L CB 0.569 41.673 42.059 -1.592 0.000 1.224 314 L HN 0.629 nan 8.230 nan 0.000 0.416 315 Y N 5.269 125.451 120.300 -0.197 0.000 2.310 315 Y HA 0.618 5.168 4.550 0.000 0.000 0.326 315 Y C -0.249 175.560 175.900 -0.151 0.000 1.151 315 Y CA -0.427 57.594 58.100 -0.132 0.000 1.195 315 Y CB 1.353 39.779 38.460 -0.057 0.000 1.210 315 Y HN 0.385 nan 8.280 nan 0.000 0.483 316 L N 2.938 124.171 121.223 0.016 0.000 2.406 316 L HA 0.534 4.874 4.340 0.000 0.000 0.272 316 L C -0.385 176.469 176.870 -0.027 0.000 0.980 316 L CA -1.068 53.734 54.840 -0.062 0.000 0.831 316 L CB 1.963 43.906 42.059 -0.194 0.000 1.253 316 L HN 0.734 nan 8.230 nan 0.000 0.406 317 A N 5.529 128.336 122.820 -0.021 0.000 3.056 317 A HA 0.462 4.782 4.320 0.000 0.000 0.274 317 A C 0.256 177.832 177.584 -0.013 0.000 1.661 317 A CA -0.253 51.776 52.037 -0.014 0.000 1.363 317 A CB -0.464 18.526 19.000 -0.016 0.000 1.139 317 A HN 0.629 nan 8.150 nan 0.000 0.598 318 L N 0.000 121.217 121.223 -0.010 0.000 2.949 318 L HA 0.000 4.340 4.340 0.000 0.000 0.249 318 L CA 0.000 54.845 54.840 0.009 0.000 0.813 318 L CB 0.000 42.075 42.059 0.027 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502