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_B 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 0.000 177.356 177.584 -0.379 0.000 1.274 43 A CA 0.000 51.947 52.037 -0.150 0.000 0.836 43 A CB 0.000 18.966 19.000 -0.056 0.000 0.831 44 L N 1.021 122.099 121.223 -0.243 0.000 2.301 44 L HA 0.618 4.958 4.340 -0.000 0.000 0.249 44 L C -0.179 176.750 176.870 0.099 0.000 1.069 44 L CA -1.127 53.552 54.840 -0.268 0.000 0.865 44 L CB 1.249 43.199 42.059 -0.181 0.000 1.467 44 L HN 0.797 nan 8.230 nan 0.000 0.419 45 Y N 1.159 121.520 120.300 0.102 0.000 2.330 45 Y HA 0.369 4.919 4.550 -0.000 0.000 0.341 45 Y C -0.271 175.659 175.900 0.050 0.000 1.278 45 Y CA 0.020 58.196 58.100 0.126 0.000 1.453 45 Y CB 1.011 39.532 38.460 0.102 0.000 1.342 45 Y HN 0.553 nan 8.280 nan 0.000 0.590 46 E N 2.859 122.389 120.200 -1.116 0.000 2.367 46 E HA 0.151 4.501 4.350 -0.000 0.000 0.292 46 E C -2.142 173.788 176.600 -1.117 0.000 0.900 46 E CA -0.633 55.256 56.400 -0.851 0.000 0.807 46 E CB 0.609 30.104 29.700 -0.341 0.000 1.337 46 E HN 0.574 nan 8.360 nan 0.000 0.394 47 D N 6.162 126.076 120.400 -0.810 0.000 2.389 47 D HA 0.116 4.756 4.640 -0.000 0.000 0.263 47 D C -1.824 174.396 176.300 -0.134 0.000 1.255 47 D CA -0.905 52.926 54.000 -0.282 0.000 0.914 47 D CB 0.692 41.505 40.800 0.021 0.000 1.116 47 D HN 0.240 nan 8.370 nan 0.000 0.502 48 P HA 0.079 nan 4.420 nan 0.000 0.271 48 P C -2.580 174.758 177.300 0.063 0.000 1.233 48 P CA -0.984 62.121 63.100 0.009 0.000 0.795 48 P CB -0.346 31.399 31.700 0.075 0.000 0.936 49 P HA 0.088 nan 4.420 nan 0.000 0.269 49 P C -0.644 176.741 177.300 0.141 0.000 1.215 49 P CA 0.291 63.443 63.100 0.088 0.000 0.780 49 P CB 0.036 31.773 31.700 0.062 0.000 0.898 50 D N 0.465 120.947 120.400 0.136 0.000 2.458 50 D HA 0.018 4.657 4.640 -0.000 0.000 0.243 50 D C 0.022 176.369 176.300 0.078 0.000 1.146 50 D CA 0.678 54.781 54.000 0.172 0.000 0.877 50 D CB -0.269 40.639 40.800 0.179 0.000 1.176 50 D HN 0.417 nan 8.370 nan 0.000 0.461 51 H N 1.381 120.445 119.070 -0.010 0.000 2.691 51 H HA 0.213 4.769 4.556 -0.000 0.000 0.281 51 H C 0.111 175.309 175.328 -0.216 0.000 1.121 51 H CA -0.626 55.386 56.048 -0.061 0.000 1.254 51 H CB 0.387 30.172 29.762 0.038 0.000 1.390 51 H HN 0.185 nan 8.280 nan 0.000 0.491 52 K N 3.665 123.890 120.400 -0.293 0.000 2.665 52 K HA 0.064 4.384 4.320 -0.000 0.000 0.214 52 K C -0.338 176.167 176.600 -0.159 0.000 1.032 52 K CA 0.180 56.247 56.287 -0.367 0.000 1.198 52 K CB 0.062 32.312 32.500 -0.417 0.000 0.941 52 K HN 0.563 nan 8.250 nan 0.000 0.491 53 T N -2.295 112.265 114.554 0.010 0.000 2.971 53 T HA 0.222 4.572 4.350 -0.000 0.000 0.304 53 T C 0.083 174.895 174.700 0.187 0.000 1.038 53 T CA -1.049 61.080 62.100 0.048 0.000 1.007 53 T CB 1.653 70.498 68.868 -0.039 0.000 1.055 53 T HN 0.098 nan 8.240 nan 0.000 0.451 54 S N 2.570 118.317 115.700 0.077 0.000 2.572 54 S HA 0.184 4.654 4.470 -0.000 0.000 0.267 54 S C -1.672 172.965 174.600 0.061 0.000 1.361 54 S CA -0.618 57.609 58.200 0.045 0.000 1.009 54 S CB -0.107 63.097 63.200 0.008 0.000 0.888 54 S HN 0.541 nan 8.310 nan 0.000 0.553 55 P HA -0.020 nan 4.420 nan 0.000 0.222 55 P C 1.626 178.939 177.300 0.022 0.000 1.147 55 P CA 1.105 64.212 63.100 0.012 0.000 0.790 55 P CB -0.097 31.595 31.700 -0.013 0.000 0.780 56 S N -1.362 114.346 115.700 0.014 0.000 2.442 56 S HA -0.017 4.453 4.470 -0.000 0.000 0.236 56 S C 1.690 176.298 174.600 0.013 0.000 1.007 56 S CA 1.648 59.853 58.200 0.009 0.000 0.965 56 S CB -1.058 62.143 63.200 0.001 0.000 0.773 56 S HN 0.294 nan 8.310 nan 0.000 0.504 57 G N 0.231 109.046 108.800 0.025 0.000 2.218 57 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 57 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 57 G C -0.090 174.814 174.900 0.006 0.000 0.994 57 G CA -0.044 45.068 45.100 0.020 0.000 0.637 57 G HN 0.549 nan 8.290 nan 0.000 0.505 58 K N 2.380 122.783 120.400 0.005 0.000 2.350 58 K HA 0.380 4.700 4.320 -0.000 0.000 0.279 58 K C -2.265 174.329 176.600 -0.010 0.000 1.027 58 K CA -1.096 55.188 56.287 -0.005 0.000 0.969 58 K CB 1.149 33.645 32.500 -0.006 0.000 0.954 58 K HN 0.185 nan 8.250 nan 0.000 0.474 59 P HA 0.036 nan 4.420 nan 0.000 0.280 59 P C -0.721 176.560 177.300 -0.033 0.000 1.244 59 P CA -0.339 62.737 63.100 -0.040 0.000 0.784 59 P CB 1.016 32.688 31.700 -0.046 0.000 0.913 60 A N 3.324 126.116 122.820 -0.046 0.000 2.587 60 A HA 0.176 4.496 4.320 -0.000 0.000 0.233 60 A C 1.377 178.963 177.584 0.004 0.000 1.049 60 A CA 1.004 53.031 52.037 -0.016 0.000 0.754 60 A CB -0.650 18.332 19.000 -0.030 0.000 0.977 60 A HN 0.698 nan 8.150 nan 0.000 0.509 61 T N -0.702 113.860 114.554 0.012 0.000 2.975 61 T HA 0.418 4.768 4.350 -0.000 0.000 0.261 61 T C -0.022 174.688 174.700 0.017 0.000 0.984 61 T CA 0.086 62.193 62.100 0.012 0.000 0.911 61 T CB -0.053 68.813 68.868 -0.003 0.000 1.127 61 T HN 0.474 nan 8.240 nan 0.000 0.514 62 L N 1.507 122.735 121.223 0.009 0.000 2.409 62 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 62 L C -1.022 175.846 176.870 -0.004 0.000 0.980 62 L CA -0.753 54.073 54.840 -0.023 0.000 0.826 62 L CB 2.237 44.224 42.059 -0.120 0.000 1.268 62 L HN 0.118 nan 8.230 nan 0.000 0.407 63 K N 6.038 126.430 120.400 -0.013 0.000 2.464 63 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 63 K C -1.492 175.043 176.600 -0.109 0.000 1.000 63 K CA -0.354 55.865 56.287 -0.112 0.000 0.951 63 K CB 0.614 33.089 32.500 -0.042 0.000 1.183 63 K HN 0.608 nan 8.250 nan 0.000 0.445 64 I N 3.941 124.417 120.570 -0.156 0.000 2.378 64 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 64 I C -0.429 175.761 176.117 0.121 0.000 0.992 64 I CA -1.092 60.207 61.300 -0.002 0.000 1.154 64 I CB 1.652 39.683 38.000 0.052 0.000 1.315 64 I HN 0.587 nan 8.210 nan 0.000 0.448 65 C N 4.938 124.378 119.300 0.234 0.000 2.417 65 C HA 0.746 5.206 4.460 -0.000 0.000 0.324 65 C C 0.058 175.253 174.990 0.341 0.000 1.240 65 C CA -0.064 59.161 59.018 0.345 0.000 1.632 65 C CB 1.212 29.156 27.740 0.339 0.000 2.241 65 C HN 0.837 nan 8.230 nan 0.000 0.499 66 S N 4.190 120.064 115.700 0.289 0.000 2.513 66 S HA 0.863 5.333 4.470 -0.000 0.000 0.299 66 S C -1.861 172.823 174.600 0.139 0.000 1.087 66 S CA -0.276 57.995 58.200 0.118 0.000 1.012 66 S CB 1.228 64.354 63.200 -0.124 0.000 1.044 66 S HN 0.859 nan 8.310 nan 0.000 0.485 67 W N 5.330 126.538 121.300 -0.153 0.000 3.423 67 W HA 0.343 5.003 4.660 -0.000 0.000 0.330 67 W C -1.365 174.929 176.519 -0.374 0.000 1.102 67 W CA -1.104 56.091 57.345 -0.250 0.000 1.261 67 W CB 0.710 30.007 29.460 -0.270 0.000 1.283 67 W HN 0.667 nan 8.180 nan 0.000 0.447 68 N N 3.831 122.513 118.700 -0.029 0.000 2.405 68 N HA 0.097 4.837 4.740 -0.000 0.000 0.260 68 N C 0.874 176.071 175.510 -0.521 0.000 1.152 68 N CA 0.464 53.288 53.050 -0.377 0.000 0.948 68 N CB 1.456 39.542 38.487 -0.668 0.000 1.111 68 N HN 0.389 nan 8.380 nan 0.000 0.485 69 V N 0.885 120.338 119.914 -0.768 0.000 2.878 69 V HA 0.081 4.201 4.120 -0.000 0.000 0.250 69 V C 0.446 176.249 176.094 -0.485 0.000 1.075 69 V CA 0.888 62.563 62.300 -1.042 0.000 1.096 69 V CB -1.210 29.819 31.823 -1.323 0.000 0.724 69 V HN 0.837 nan 8.190 nan 0.000 0.467 70 D N 0.895 121.104 120.400 -0.318 0.000 3.278 70 D HA 0.151 4.791 4.640 -0.000 0.000 0.233 70 D C 0.403 176.659 176.300 -0.073 0.000 1.149 70 D CA 1.361 55.283 54.000 -0.130 0.000 0.957 70 D CB -1.472 39.342 40.800 0.023 0.000 0.913 70 D HN 2.009 nan 8.370 nan 0.000 0.409 71 G N 1.889 110.633 108.800 -0.092 0.000 2.858 71 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.266 71 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.266 71 G C 0.711 175.631 174.900 0.032 0.000 1.023 71 G CA -0.020 45.068 45.100 -0.020 0.000 1.172 71 G HN 1.087 nan 8.290 nan 0.000 0.523 72 L N 1.943 123.190 121.223 0.039 0.000 2.043 72 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 72 L C 2.748 179.758 176.870 0.233 0.000 1.075 72 L CA 3.083 58.036 54.840 0.190 0.000 0.752 72 L CB -0.401 41.764 42.059 0.177 0.000 0.891 72 L HN 0.649 nan 8.230 nan 0.000 0.432 73 R N -0.175 120.383 120.500 0.096 0.000 2.075 73 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 73 R C 2.369 178.698 176.300 0.049 0.000 1.140 73 R CA 1.657 57.784 56.100 0.045 0.000 0.928 73 R CB -1.249 29.053 30.300 0.004 0.000 0.834 73 R HN 0.499 nan 8.270 nan 0.000 0.429 74 A N 0.363 123.215 122.820 0.053 0.000 1.927 74 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 74 A C 2.025 179.658 177.584 0.081 0.000 1.185 74 A CA 1.823 53.889 52.037 0.048 0.000 0.639 74 A CB -1.069 17.960 19.000 0.047 0.000 0.820 74 A HN 0.663 nan 8.150 nan 0.000 0.451 75 W N 0.508 121.750 121.300 -0.097 0.000 2.355 75 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 75 W C 1.850 178.310 176.519 -0.099 0.000 1.206 75 W CA 1.713 58.968 57.345 -0.150 0.000 1.284 75 W CB -0.459 28.834 29.460 -0.278 0.000 1.145 75 W HN 0.296 nan 8.180 nan 0.000 0.502 76 I N 0.918 121.373 120.570 -0.191 0.000 2.226 76 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 76 I C 2.339 178.316 176.117 -0.233 0.000 1.100 76 I CA 1.768 62.850 61.300 -0.364 0.000 1.374 76 I CB -0.639 37.264 38.000 -0.161 0.000 1.057 76 I HN -0.019 nan 8.210 nan 0.000 0.413 77 K N 1.026 121.357 120.400 -0.116 0.000 2.103 77 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 77 K C 1.490 178.044 176.600 -0.077 0.000 1.048 77 K CA 1.226 57.467 56.287 -0.077 0.000 0.930 77 K CB -0.113 32.363 32.500 -0.040 0.000 0.716 77 K HN 0.258 nan 8.250 nan 0.000 0.444 78 K N 1.215 121.566 120.400 -0.082 0.000 2.630 78 K HA 0.038 4.358 4.320 -0.000 0.000 0.204 78 K C -0.528 176.023 176.600 -0.082 0.000 1.024 78 K CA 0.104 56.361 56.287 -0.049 0.000 1.157 78 K CB 0.288 32.796 32.500 0.013 0.000 0.899 78 K HN -0.043 nan 8.250 nan 0.000 0.501 79 K N -0.515 119.803 120.400 -0.137 0.000 3.148 79 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 79 K C 0.774 177.274 176.600 -0.167 0.000 0.996 79 K CA 0.690 56.900 56.287 -0.129 0.000 0.737 79 K CB -2.247 30.230 32.500 -0.039 0.000 1.308 79 K HN 0.579 nan 8.250 nan 0.000 0.470 80 G N 0.370 108.882 108.800 -0.480 0.000 2.395 80 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 80 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 80 G C 1.488 176.144 174.900 -0.408 0.000 1.177 80 G CA 0.306 44.996 45.100 -0.682 0.000 0.794 80 G HN 0.339 nan 8.290 nan 0.000 0.532 81 L N 0.813 121.675 121.223 -0.602 0.000 2.450 81 L HA -0.095 4.245 4.340 -0.000 0.000 0.225 81 L C 2.169 179.042 176.870 0.004 0.000 1.145 81 L CA 0.728 55.425 54.840 -0.237 0.000 0.801 81 L CB -0.216 41.713 42.059 -0.216 0.000 0.924 81 L HN 0.201 nan 8.230 nan 0.000 0.447 82 D N -0.912 119.504 120.400 0.026 0.000 2.110 82 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 82 D C 1.711 178.103 176.300 0.154 0.000 0.975 82 D CA 1.025 55.070 54.000 0.074 0.000 0.839 82 D CB -0.143 40.693 40.800 0.062 0.000 0.996 82 D HN 0.429 nan 8.370 nan 0.000 0.464 83 W N 2.069 123.421 121.300 0.086 0.000 2.338 83 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 83 W C 2.049 178.680 176.519 0.187 0.000 1.212 83 W CA 1.272 58.709 57.345 0.153 0.000 1.264 83 W CB -0.278 29.334 29.460 0.253 0.000 1.142 83 W HN -0.260 nan 8.180 nan 0.000 0.512 84 V N 1.469 121.730 119.914 0.577 0.000 2.233 84 V HA -0.369 3.751 4.120 -0.000 0.000 0.247 84 V C 2.367 178.522 176.094 0.102 0.000 1.050 84 V CA 2.604 65.173 62.300 0.448 0.000 1.010 84 V CB -1.047 31.099 31.823 0.539 0.000 0.637 84 V HN 0.144 nan 8.190 nan 0.000 0.444 85 K N -0.279 120.176 120.400 0.091 0.000 2.127 85 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 85 K C 2.176 178.749 176.600 -0.046 0.000 1.047 85 K CA 1.989 58.294 56.287 0.030 0.000 0.927 85 K CB -0.235 32.282 32.500 0.028 0.000 0.716 85 K HN 0.560 nan 8.250 nan 0.000 0.450 86 E N 0.657 120.785 120.200 -0.120 0.000 2.208 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 86 E C 1.728 178.140 176.600 -0.312 0.000 0.988 86 E CA 0.655 56.930 56.400 -0.208 0.000 0.828 86 E CB 0.297 29.848 29.700 -0.248 0.000 0.763 86 E HN 0.201 nan 8.360 nan 0.000 0.478 87 E N -0.035 119.900 120.200 -0.441 0.000 2.158 87 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 87 E C 0.648 177.150 176.600 -0.164 0.000 0.982 87 E CA 0.887 57.033 56.400 -0.424 0.000 0.823 87 E CB 0.291 29.629 29.700 -0.603 0.000 0.766 87 E HN 0.298 nan 8.360 nan 0.000 0.468 88 A N 1.477 124.245 122.820 -0.088 0.000 2.914 88 A HA -0.126 4.194 4.320 -0.000 0.000 0.280 88 A C -2.097 175.498 177.584 0.017 0.000 1.447 88 A CA 0.538 52.567 52.037 -0.012 0.000 0.759 88 A CB -2.193 16.804 19.000 -0.006 0.000 1.034 88 A HN 0.143 nan 8.150 nan 0.000 0.529 89 P HA 0.283 nan 4.420 nan 0.000 0.271 89 P C 0.071 177.417 177.300 0.076 0.000 1.218 89 P CA -0.034 63.100 63.100 0.057 0.000 0.780 89 P CB 0.648 32.418 31.700 0.117 0.000 0.901 90 D N 1.038 121.475 120.400 0.061 0.000 2.289 90 D HA 0.119 4.758 4.640 -0.000 0.000 0.207 90 D C 0.716 177.076 176.300 0.099 0.000 0.966 90 D CA 1.196 55.239 54.000 0.072 0.000 0.868 90 D CB 0.413 41.236 40.800 0.038 0.000 0.943 90 D HN 0.398 nan 8.370 nan 0.000 0.514 91 I N 0.874 121.504 120.570 0.101 0.000 2.644 91 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 91 I C -1.447 174.769 176.117 0.165 0.000 1.180 91 I CA -0.948 60.434 61.300 0.136 0.000 1.040 91 I CB 2.891 40.954 38.000 0.105 0.000 1.255 91 I HN -0.272 nan 8.210 nan 0.000 0.422 92 L N 6.655 127.986 121.223 0.181 0.000 2.319 92 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 92 L C -0.884 176.073 176.870 0.144 0.000 1.005 92 L CA -0.085 54.878 54.840 0.204 0.000 0.828 92 L CB 1.121 43.333 42.059 0.256 0.000 1.227 92 L HN 0.677 nan 8.230 nan 0.000 0.415 93 C N 5.948 125.333 119.300 0.141 0.000 2.295 93 C HA 0.631 5.091 4.460 -0.000 0.000 0.331 93 C C -0.090 174.907 174.990 0.013 0.000 1.280 93 C CA -0.937 58.122 59.018 0.068 0.000 1.746 93 C CB 0.089 27.884 27.740 0.093 0.000 2.328 93 C HN 0.657 nan 8.230 nan 0.000 0.521 94 L N 3.893 125.070 121.223 -0.078 0.000 2.342 94 L HA 0.424 4.763 4.340 -0.000 0.000 0.276 94 L C -0.481 176.267 176.870 -0.203 0.000 0.997 94 L CA -0.337 54.392 54.840 -0.186 0.000 0.838 94 L CB 0.895 42.812 42.059 -0.236 0.000 1.224 94 L HN 0.582 nan 8.230 nan 0.000 0.416 95 Q N 1.914 121.565 119.800 -0.248 0.000 2.227 95 Q HA 0.347 4.687 4.340 -0.000 0.000 0.245 95 Q C -0.342 175.355 176.000 -0.505 0.000 0.926 95 Q CA -0.453 55.161 55.803 -0.316 0.000 0.895 95 Q CB 0.868 29.476 28.738 -0.216 0.000 1.230 95 Q HN 0.387 nan 8.270 nan 0.000 0.450 96 E N 0.128 119.907 120.200 -0.702 0.000 2.246 96 E HA -0.243 4.107 4.350 -0.000 0.000 0.211 96 E C 0.089 176.482 176.600 -0.345 0.000 1.278 96 E CA 0.600 56.615 56.400 -0.642 0.000 0.694 96 E CB -1.201 28.105 29.700 -0.656 0.000 1.166 96 E HN 0.925 nan 8.360 nan 0.000 0.370 97 T N -1.914 112.511 114.554 -0.215 0.000 2.770 97 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 97 T C 0.852 175.519 174.700 -0.054 0.000 1.039 97 T CA 0.929 62.993 62.100 -0.061 0.000 1.142 97 T CB -0.108 68.828 68.868 0.114 0.000 0.868 97 T HN 0.390 nan 8.240 nan 0.000 0.435 98 K N 0.576 120.933 120.400 -0.071 0.000 3.257 98 K HA -0.134 4.186 4.320 -0.000 0.000 0.270 98 K C -0.244 176.348 176.600 -0.014 0.000 0.984 98 K CA 0.152 56.415 56.287 -0.041 0.000 0.739 98 K CB -2.307 30.166 32.500 -0.046 0.000 1.351 98 K HN 0.617 nan 8.250 nan 0.000 0.463 99 C N -0.402 118.892 119.300 -0.010 0.000 3.335 99 C HA 0.741 5.201 4.460 -0.000 0.000 0.356 99 C C -0.654 174.312 174.990 -0.039 0.000 1.570 99 C CA 0.291 59.289 59.018 -0.033 0.000 1.271 99 C CB 2.121 29.825 27.740 -0.060 0.000 1.873 99 C HN 0.621 nan 8.230 nan 0.000 0.439 100 S N 0.392 116.047 115.700 -0.075 0.000 2.599 100 S HA 0.488 4.958 4.470 -0.000 0.000 0.294 100 S C 0.293 174.805 174.600 -0.146 0.000 1.094 100 S CA -0.401 57.753 58.200 -0.077 0.000 0.931 100 S CB 1.526 64.693 63.200 -0.054 0.000 1.093 100 S HN 0.814 nan 8.310 nan 0.000 0.488 101 E N 1.166 121.282 120.200 -0.140 0.000 2.118 101 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 101 E C 0.906 177.407 176.600 -0.164 0.000 0.992 101 E CA 1.177 57.455 56.400 -0.203 0.000 0.804 101 E CB -0.296 29.332 29.700 -0.120 0.000 0.741 101 E HN 0.605 nan 8.360 nan 0.000 0.458 102 N N 0.903 119.540 118.700 -0.106 0.000 2.585 102 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 102 N C 1.367 176.823 175.510 -0.089 0.000 1.102 102 N CA 0.952 53.953 53.050 -0.082 0.000 0.920 102 N CB 0.120 38.573 38.487 -0.056 0.000 0.963 102 N HN 0.043 nan 8.380 nan 0.000 0.447 103 K N 0.010 120.341 120.400 -0.116 0.000 2.517 103 K HA 0.231 4.551 4.320 -0.000 0.000 0.210 103 K C -0.320 176.188 176.600 -0.154 0.000 1.166 103 K CA -0.107 56.114 56.287 -0.110 0.000 1.030 103 K CB 0.198 32.648 32.500 -0.083 0.000 0.974 103 K HN -0.069 nan 8.250 nan 0.000 0.585 104 L N 3.944 125.029 121.223 -0.231 0.000 2.615 104 L HA 0.131 4.471 4.340 -0.000 0.000 0.271 104 L C -1.786 174.954 176.870 -0.217 0.000 1.183 104 L CA -1.388 53.255 54.840 -0.329 0.000 0.933 104 L CB -0.080 41.650 42.059 -0.549 0.000 1.199 104 L HN 0.120 nan 8.230 nan 0.000 0.487 105 P HA -0.059 nan 4.420 nan 0.000 0.269 105 P C 0.334 177.584 177.300 -0.083 0.000 1.211 105 P CA 0.085 63.125 63.100 -0.101 0.000 0.781 105 P CB 0.752 32.408 31.700 -0.073 0.000 0.877 106 A N 2.411 125.195 122.820 -0.059 0.000 1.828 106 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 106 A C 1.885 179.453 177.584 -0.028 0.000 1.203 106 A CA 1.899 53.910 52.037 -0.043 0.000 0.614 106 A CB -1.489 17.489 19.000 -0.036 0.000 0.844 106 A HN 0.623 nan 8.150 nan 0.000 0.445 107 E N 0.167 120.351 120.200 -0.026 0.000 2.236 107 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 107 E C 1.751 178.358 176.600 0.011 0.000 1.028 107 E CA 1.333 57.724 56.400 -0.016 0.000 0.827 107 E CB -0.533 29.145 29.700 -0.036 0.000 0.735 107 E HN 0.616 nan 8.360 nan 0.000 0.470 108 L N 0.471 121.707 121.223 0.023 0.000 2.081 108 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 108 L C 2.733 179.656 176.870 0.089 0.000 1.080 108 L CA 1.497 56.391 54.840 0.089 0.000 0.754 108 L CB -0.321 41.784 42.059 0.078 0.000 0.893 108 L HN 0.299 nan 8.230 nan 0.000 0.433 109 Q N 0.018 119.841 119.800 0.039 0.000 2.083 109 Q HA -0.246 4.094 4.340 -0.000 0.000 0.198 109 Q C 1.969 177.985 176.000 0.025 0.000 0.969 109 Q CA 1.262 57.083 55.803 0.030 0.000 0.838 109 Q CB 0.022 28.762 28.738 0.003 0.000 0.900 109 Q HN 0.490 nan 8.270 nan 0.000 0.436 110 E N 0.295 120.507 120.200 0.019 0.000 2.333 110 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 110 E C -0.045 176.571 176.600 0.026 0.000 1.010 110 E CA 0.119 56.528 56.400 0.016 0.000 0.841 110 E CB -0.094 29.611 29.700 0.008 0.000 0.757 110 E HN 0.324 nan 8.360 nan 0.000 0.508 111 L N 2.653 123.903 121.223 0.044 0.000 2.485 111 L HA 0.055 4.395 4.340 -0.000 0.000 0.279 111 L C -1.342 175.554 176.870 0.045 0.000 1.124 111 L CA -1.032 53.843 54.840 0.058 0.000 0.888 111 L CB 0.314 42.430 42.059 0.094 0.000 1.217 111 L HN 0.053 nan 8.230 nan 0.000 0.464 112 P HA -0.056 nan 4.420 nan 0.000 0.217 112 P C 1.108 178.431 177.300 0.039 0.000 1.154 112 P CA 0.785 63.901 63.100 0.026 0.000 0.841 112 P CB 0.338 32.054 31.700 0.026 0.000 0.790 113 G N -0.047 108.787 108.800 0.058 0.000 3.379 113 G HA2 0.289 4.249 3.960 -0.000 0.000 0.253 113 G HA3 0.289 4.249 3.960 -0.000 0.000 0.253 113 G C 0.615 175.578 174.900 0.106 0.000 1.262 113 G CA -0.041 45.107 45.100 0.079 0.000 0.959 113 G HN 0.233 nan 8.290 nan 0.000 0.524 114 L N -0.089 121.192 121.223 0.098 0.000 3.263 114 L HA 0.158 4.498 4.340 -0.000 0.000 0.349 114 L C 1.851 178.764 176.870 0.072 0.000 1.313 114 L CA -0.162 54.755 54.840 0.127 0.000 0.830 114 L CB 0.368 42.514 42.059 0.145 0.000 1.271 114 L HN 0.202 nan 8.230 nan 0.000 0.596 115 S N 0.159 115.844 115.700 -0.024 0.000 2.368 115 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 115 S C 0.741 175.153 174.600 -0.313 0.000 1.044 115 S CA 1.395 59.454 58.200 -0.234 0.000 1.062 115 S CB -0.211 62.717 63.200 -0.455 0.000 0.931 115 S HN 0.596 nan 8.310 nan 0.000 0.440 116 H N 1.493 120.617 119.070 0.091 0.000 3.015 116 H HA 0.501 5.057 4.556 -0.000 0.000 0.268 116 H C -0.139 175.123 175.328 -0.109 0.000 1.113 116 H CA -0.045 56.026 56.048 0.037 0.000 1.479 116 H CB 0.224 30.122 29.762 0.228 0.000 1.493 116 H HN 0.369 nan 8.280 nan 0.000 0.486 117 Q N 2.529 122.153 119.800 -0.292 0.000 2.293 117 Q HA 0.398 4.738 4.340 -0.000 0.000 0.261 117 Q C -1.124 174.411 176.000 -0.775 0.000 0.960 117 Q CA -0.735 54.887 55.803 -0.302 0.000 0.882 117 Q CB 1.431 30.296 28.738 0.212 0.000 1.275 117 Q HN 0.627 nan 8.270 nan 0.000 0.445 118 Y N 1.163 121.379 120.300 -0.140 0.000 2.338 118 Y HA 0.483 5.033 4.550 -0.000 0.000 0.333 118 Y C -1.054 174.620 175.900 -0.377 0.000 0.968 118 Y CA -0.768 57.307 58.100 -0.041 0.000 1.123 118 Y CB 1.124 39.606 38.460 0.037 0.000 1.165 118 Y HN 0.563 nan 8.280 nan 0.000 0.452 119 W N 0.869 122.342 121.300 0.289 0.000 2.799 119 W HA 0.752 5.412 4.660 -0.000 0.000 0.349 119 W C -0.456 176.093 176.519 0.049 0.000 1.100 119 W CA -0.999 56.440 57.345 0.157 0.000 1.174 119 W CB 2.140 31.632 29.460 0.053 0.000 1.427 119 W HN 0.300 nan 8.180 nan 0.000 0.547 120 S N 1.099 116.943 115.700 0.239 0.000 2.653 120 S HA 0.736 5.206 4.470 -0.000 0.000 0.268 120 S C -1.224 173.426 174.600 0.084 0.000 1.153 120 S CA -0.395 57.835 58.200 0.051 0.000 1.036 120 S CB -0.011 63.246 63.200 0.095 0.000 1.103 120 S HN 0.713 nan 8.310 nan 0.000 0.466 121 A N 5.455 128.301 122.820 0.044 0.000 2.384 121 A HA 0.992 5.312 4.320 -0.000 0.000 0.312 121 A C -2.788 174.817 177.584 0.034 0.000 1.113 121 A CA -1.929 50.134 52.037 0.044 0.000 0.779 121 A CB 0.777 19.802 19.000 0.041 0.000 1.307 121 A HN 0.587 nan 8.150 nan 0.000 0.436 122 P HA 0.056 nan 4.420 nan 0.000 0.267 122 P C 0.449 177.776 177.300 0.045 0.000 1.200 122 P CA 0.213 63.356 63.100 0.072 0.000 0.772 122 P CB 0.719 32.503 31.700 0.141 0.000 0.855 123 S N 0.902 116.624 115.700 0.036 0.000 2.481 123 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 123 S C 0.573 175.181 174.600 0.013 0.000 0.996 123 S CA 1.322 59.532 58.200 0.018 0.000 0.942 123 S CB -0.231 62.977 63.200 0.014 0.000 0.768 123 S HN 0.577 nan 8.310 nan 0.000 0.520 124 D N 0.472 120.884 120.400 0.021 0.000 3.106 124 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 124 D C 0.703 177.009 176.300 0.011 0.000 1.540 124 D CA 0.377 54.381 54.000 0.006 0.000 1.389 124 D CB -0.330 40.464 40.800 -0.010 0.000 1.080 124 D HN 0.149 nan 8.370 nan 0.000 0.270 125 K N 1.554 121.964 120.400 0.015 0.000 2.524 125 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 125 K C 0.118 176.755 176.600 0.063 0.000 0.993 125 K CA 0.449 56.745 56.287 0.014 0.000 1.030 125 K CB -0.230 32.248 32.500 -0.037 0.000 0.891 125 K HN 0.088 nan 8.250 nan 0.000 0.488 126 E N 0.492 120.717 120.200 0.041 0.000 2.191 126 E HA 0.541 4.891 4.350 -0.000 0.000 0.274 126 E C 0.896 177.538 176.600 0.070 0.000 0.948 126 E CA 0.072 56.500 56.400 0.046 0.000 0.802 126 E CB 1.634 31.344 29.700 0.016 0.000 1.137 126 E HN 1.147 nan 8.360 nan 0.000 0.397 127 G N 2.279 111.119 108.800 0.067 0.000 2.221 127 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.265 127 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.265 127 G C -0.463 174.521 174.900 0.141 0.000 1.041 127 G CA 0.963 46.105 45.100 0.069 0.000 0.807 127 G HN 0.429 nan 8.290 nan 0.000 0.502 128 Y N -0.301 119.990 120.300 -0.016 0.000 2.492 128 Y HA 0.587 5.137 4.550 -0.000 0.000 0.346 128 Y C 0.754 176.644 175.900 -0.017 0.000 0.997 128 Y CA 0.409 58.503 58.100 -0.009 0.000 1.025 128 Y CB 1.678 40.139 38.460 0.003 0.000 1.263 128 Y HN 1.091 nan 8.280 nan 0.000 0.454 129 S N 2.872 118.170 115.700 -0.670 0.000 3.711 129 S HA -0.063 4.407 4.470 -0.000 0.000 0.625 129 S C 0.203 174.615 174.600 -0.314 0.000 2.458 129 S CA 2.567 60.425 58.200 -0.571 0.000 4.059 129 S CB -1.826 61.059 63.200 -0.526 0.000 0.257 129 S HN 2.774 nan 8.310 nan 0.000 0.974 130 G N -0.617 108.080 108.800 -0.172 0.000 2.999 130 G HA2 0.341 4.300 3.960 -0.000 0.000 0.686 130 G HA3 0.341 4.300 3.960 -0.000 0.000 0.686 130 G C -0.283 174.563 174.900 -0.089 0.000 1.057 130 G CA -0.052 45.009 45.100 -0.066 0.000 0.784 130 G HN 2.064 nan 8.290 nan 0.000 0.575 131 V N 0.616 120.535 119.914 0.007 0.000 3.141 131 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 131 V C 0.637 176.732 176.094 0.002 0.000 1.157 131 V CA -0.134 62.158 62.300 -0.015 0.000 1.041 131 V CB 1.860 33.688 31.823 0.008 0.000 1.071 131 V HN 2.568 nan 8.190 nan 0.000 0.441 132 G N 0.131 108.851 108.800 -0.134 0.000 2.704 132 G HA2 0.700 4.660 3.960 -0.000 0.000 0.293 132 G HA3 0.700 4.660 3.960 -0.000 0.000 0.293 132 G C -2.166 172.541 174.900 -0.322 0.000 1.421 132 G CA -0.708 44.130 45.100 -0.437 0.000 0.870 132 G HN 1.152 nan 8.290 nan 0.000 0.492 133 L N 0.155 121.173 121.223 -0.342 0.000 2.388 133 L HA 0.841 5.181 4.340 -0.000 0.000 0.264 133 L C -1.613 175.227 176.870 -0.050 0.000 0.998 133 L CA -1.090 53.699 54.840 -0.085 0.000 0.817 133 L CB 2.121 44.217 42.059 0.060 0.000 1.338 133 L HN 0.402 nan 8.230 nan 0.000 0.414 134 L N 3.755 125.027 121.223 0.081 0.000 2.529 134 L HA 0.411 4.751 4.340 -0.000 0.000 0.260 134 L C -0.378 176.625 176.870 0.222 0.000 0.997 134 L CA 0.091 55.019 54.840 0.146 0.000 0.885 134 L CB 1.506 43.643 42.059 0.130 0.000 1.185 134 L HN 0.438 nan 8.230 nan 0.000 0.442 135 S N 1.677 117.567 115.700 0.317 0.000 2.480 135 S HA 0.383 4.853 4.470 -0.000 0.000 0.286 135 S C 1.306 176.118 174.600 0.355 0.000 1.180 135 S CA -0.520 57.878 58.200 0.331 0.000 1.075 135 S CB 1.136 64.607 63.200 0.452 0.000 0.996 135 S HN 0.739 nan 8.310 nan 0.000 0.487 136 R N 2.745 123.403 120.500 0.262 0.000 2.159 136 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 136 R C 0.116 176.615 176.300 0.331 0.000 1.131 136 R CA 1.399 57.645 56.100 0.244 0.000 0.982 136 R CB 0.047 30.444 30.300 0.162 0.000 0.868 136 R HN 0.704 nan 8.270 nan 0.000 0.453 137 Q N -1.167 118.828 119.800 0.326 0.000 2.433 137 Q HA 0.253 4.593 4.340 -0.000 0.000 0.279 137 Q C -1.349 174.636 176.000 -0.025 0.000 1.105 137 Q CA -0.973 54.952 55.803 0.204 0.000 0.815 137 Q CB 2.614 31.460 28.738 0.181 0.000 1.403 137 Q HN 0.110 nan 8.270 nan 0.000 0.435 138 C N 2.660 121.638 119.300 -0.537 0.000 2.629 138 C HA 0.364 4.824 4.460 -0.000 0.000 0.410 138 C C -2.089 172.747 174.990 -0.256 0.000 1.339 138 C CA -0.997 57.652 59.018 -0.614 0.000 1.810 138 C CB -0.517 26.878 27.740 -0.575 0.000 2.549 138 C HN 0.510 nan 8.230 nan 0.000 0.589 139 P HA 0.212 nan 4.420 nan 0.000 0.278 139 P C 0.751 177.698 177.300 -0.588 0.000 1.238 139 P CA -0.287 62.317 63.100 -0.827 0.000 0.794 139 P CB 0.568 31.681 31.700 -0.979 0.000 0.955 140 L N 0.482 121.339 121.223 -0.611 0.000 1.955 140 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 140 L C 1.194 177.873 176.870 -0.318 0.000 1.072 140 L CA 1.683 56.310 54.840 -0.354 0.000 0.755 140 L CB -0.504 41.388 42.059 -0.279 0.000 0.888 140 L HN 0.417 nan 8.230 nan 0.000 0.432 141 K N -0.553 119.621 120.400 -0.376 0.000 2.422 141 K HA 0.537 4.857 4.320 -0.000 0.000 0.251 141 K C -1.598 174.769 176.600 -0.388 0.000 0.933 141 K CA -0.479 55.627 56.287 -0.301 0.000 0.798 141 K CB 2.424 34.800 32.500 -0.206 0.000 1.238 141 K HN -0.224 nan 8.250 nan 0.000 0.428 142 V N 3.636 123.327 119.914 -0.372 0.000 2.439 142 V HA 0.277 4.397 4.120 -0.000 0.000 0.277 142 V C -0.710 175.116 176.094 -0.448 0.000 1.008 142 V CA -0.781 61.224 62.300 -0.491 0.000 0.846 142 V CB 0.929 32.296 31.823 -0.759 0.000 1.031 142 V HN 0.907 nan 8.190 nan 0.000 0.441 143 S N 3.504 118.986 115.700 -0.363 0.000 2.722 143 S HA 0.843 5.313 4.470 -0.000 0.000 0.292 143 S C -1.030 173.331 174.600 -0.397 0.000 1.135 143 S CA -0.717 57.330 58.200 -0.255 0.000 1.003 143 S CB 1.521 64.687 63.200 -0.057 0.000 1.067 143 S HN 0.428 nan 8.310 nan 0.000 0.546 144 Y N -0.249 120.073 120.300 0.036 0.000 2.409 144 Y HA 0.637 5.187 4.550 -0.000 0.000 0.343 144 Y C 0.876 176.781 175.900 0.009 0.000 0.973 144 Y CA 0.160 58.283 58.100 0.038 0.000 1.064 144 Y CB 1.866 40.356 38.460 0.050 0.000 1.207 144 Y HN 1.358 nan 8.280 nan 0.000 0.452 145 G N 1.591 110.474 108.800 0.139 0.000 2.758 145 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.686 145 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.686 145 G C 0.064 174.779 174.900 -0.308 0.000 1.389 145 G CA -0.369 44.720 45.100 -0.018 0.000 0.845 145 G HN 1.183 nan 8.290 nan 0.000 0.572 146 I N -1.100 119.126 120.570 -0.572 0.000 3.752 146 I HA 0.479 4.649 4.170 -0.000 0.000 0.313 146 I C 1.526 177.132 176.117 -0.852 0.000 1.304 146 I CA 0.521 60.921 61.300 -1.501 0.000 1.171 146 I CB -0.515 36.824 38.000 -1.102 0.000 1.038 146 I HN 2.344 nan 8.210 nan 0.000 0.427 147 G N 1.739 110.342 108.800 -0.327 0.000 2.314 147 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 147 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 147 G C -0.425 174.462 174.900 -0.022 0.000 1.059 147 G CA 0.547 45.606 45.100 -0.068 0.000 0.982 147 G HN 0.725 nan 8.290 nan 0.000 0.505 148 D N -0.987 119.405 120.400 -0.013 0.000 2.970 148 D HA 0.327 4.967 4.640 -0.000 0.000 0.230 148 D C 1.106 177.438 176.300 0.053 0.000 1.276 148 D CA -0.547 53.482 54.000 0.050 0.000 0.910 148 D CB 1.099 41.983 40.800 0.141 0.000 1.590 148 D HN 0.197 nan 8.370 nan 0.000 0.551 149 E N 1.894 122.107 120.200 0.021 0.000 2.007 149 E HA -0.276 4.074 4.350 -0.000 0.000 0.203 149 E C 1.432 178.025 176.600 -0.010 0.000 1.020 149 E CA 2.129 58.532 56.400 0.006 0.000 0.845 149 E CB 0.046 29.742 29.700 -0.007 0.000 0.779 149 E HN 0.680 nan 8.360 nan 0.000 0.466 150 E N 0.082 120.232 120.200 -0.083 0.000 2.396 150 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 150 E C 1.596 178.147 176.600 -0.082 0.000 1.023 150 E CA 1.366 57.686 56.400 -0.133 0.000 0.857 150 E CB -0.059 29.517 29.700 -0.207 0.000 0.775 150 E HN 0.364 nan 8.360 nan 0.000 0.525 151 H N 0.590 119.756 119.070 0.160 0.000 2.439 151 H HA 0.079 4.635 4.556 -0.000 0.000 0.299 151 H C 0.531 175.978 175.328 0.197 0.000 1.033 151 H CA 0.830 57.037 56.048 0.265 0.000 1.348 151 H CB 0.077 30.005 29.762 0.276 0.000 1.449 151 H HN 0.202 nan 8.280 nan 0.000 0.544 152 D N 2.055 122.591 120.400 0.227 0.000 2.826 152 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 152 D C 1.179 177.541 176.300 0.103 0.000 1.238 152 D CA 0.231 54.315 54.000 0.140 0.000 0.894 152 D CB 0.269 41.117 40.800 0.080 0.000 1.100 152 D HN 0.327 nan 8.370 nan 0.000 0.453 153 Q N -0.458 119.409 119.800 0.111 0.000 2.378 153 Q HA 0.069 4.409 4.340 -0.000 0.000 0.229 153 Q C 0.955 177.003 176.000 0.080 0.000 0.882 153 Q CA 0.363 56.211 55.803 0.074 0.000 0.936 153 Q CB 0.517 29.286 28.738 0.051 0.000 1.092 153 Q HN 0.473 nan 8.270 nan 0.000 0.535 154 E N 0.451 120.712 120.200 0.101 0.000 2.444 154 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 154 E C 0.118 176.762 176.600 0.072 0.000 1.041 154 E CA 0.106 56.574 56.400 0.113 0.000 0.883 154 E CB 0.298 30.090 29.700 0.153 0.000 1.024 154 E HN 0.313 nan 8.360 nan 0.000 0.470 155 G N 2.463 111.304 108.800 0.068 0.000 2.367 155 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.295 155 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.295 155 G C 0.438 175.380 174.900 0.070 0.000 1.019 155 G CA 0.262 45.401 45.100 0.064 0.000 1.224 155 G HN 0.311 nan 8.290 nan 0.000 0.510 156 R N -1.380 119.168 120.500 0.080 0.000 2.446 156 R HA 0.334 4.674 4.340 -0.000 0.000 0.254 156 R C 0.363 176.726 176.300 0.104 0.000 0.918 156 R CA 0.164 56.307 56.100 0.073 0.000 1.069 156 R CB 1.272 31.548 30.300 -0.041 0.000 1.194 156 R HN 0.328 nan 8.270 nan 0.000 0.534 157 V N 1.804 121.796 119.914 0.129 0.000 2.709 157 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 157 V C -0.729 175.480 176.094 0.192 0.000 1.062 157 V CA -0.713 61.670 62.300 0.139 0.000 0.901 157 V CB 2.648 34.510 31.823 0.065 0.000 1.003 157 V HN 0.061 nan 8.190 nan 0.000 0.425 158 I N 4.451 125.113 120.570 0.154 0.000 2.529 158 I HA 0.441 4.611 4.170 -0.000 0.000 0.284 158 I C -0.889 175.236 176.117 0.014 0.000 1.088 158 I CA -0.661 60.673 61.300 0.055 0.000 1.062 158 I CB 2.160 40.205 38.000 0.074 0.000 1.218 158 I HN 0.285 nan 8.210 nan 0.000 0.442 159 V N 4.623 124.500 119.914 -0.062 0.000 2.427 159 V HA 0.852 4.972 4.120 -0.000 0.000 0.286 159 V C 0.230 176.221 176.094 -0.173 0.000 1.034 159 V CA -0.478 61.808 62.300 -0.023 0.000 0.893 159 V CB 1.481 33.351 31.823 0.078 0.000 0.982 159 V HN 0.797 nan 8.190 nan 0.000 0.452 160 A N 3.483 126.220 122.820 -0.139 0.000 2.393 160 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 160 A C -0.669 176.745 177.584 -0.283 0.000 1.050 160 A CA -0.617 51.258 52.037 -0.269 0.000 0.724 160 A CB 1.565 20.465 19.000 -0.167 0.000 1.248 160 A HN 0.850 nan 8.150 nan 0.000 0.424 161 E N 1.701 121.610 120.200 -0.485 0.000 2.195 161 E HA 0.731 5.081 4.350 -0.000 0.000 0.271 161 E C -1.387 174.767 176.600 -0.745 0.000 0.923 161 E CA -0.295 55.846 56.400 -0.432 0.000 0.790 161 E CB 0.931 30.453 29.700 -0.296 0.000 1.155 161 E HN 0.512 nan 8.360 nan 0.000 0.402 162 F N 1.338 121.075 119.950 -0.356 0.000 3.342 162 F HA 0.292 4.819 4.527 -0.000 0.000 0.323 162 F C 0.666 176.382 175.800 -0.141 0.000 1.398 162 F CA -0.475 57.373 58.000 -0.252 0.000 1.025 162 F CB 0.302 39.111 39.000 -0.318 0.000 1.638 162 F HN 0.456 nan 8.300 nan 0.000 0.473 163 D N -0.682 119.851 120.400 0.223 0.000 2.628 163 D HA -0.014 4.626 4.640 -0.000 0.000 0.258 163 D C 1.562 177.978 176.300 0.194 0.000 1.165 163 D CA 0.876 54.970 54.000 0.156 0.000 0.991 163 D CB -0.295 40.589 40.800 0.140 0.000 1.104 163 D HN 0.226 nan 8.370 nan 0.000 0.438 164 S N -0.871 115.003 115.700 0.291 0.000 2.595 164 S HA 0.116 4.586 4.470 -0.000 0.000 0.235 164 S C -0.233 174.622 174.600 0.425 0.000 0.974 164 S CA 0.160 58.519 58.200 0.265 0.000 0.942 164 S CB -0.687 62.609 63.200 0.160 0.000 0.766 164 S HN 0.347 nan 8.310 nan 0.000 0.536 165 F N -3.464 116.521 119.950 0.058 0.000 3.394 165 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 165 F C -2.030 173.838 175.800 0.114 0.000 1.063 165 F CA -1.522 56.511 58.000 0.054 0.000 0.832 165 F CB 0.947 39.962 39.000 0.025 0.000 1.530 165 F HN -0.355 nan 8.300 nan 0.000 0.459 166 V N 2.011 121.792 119.914 -0.221 0.000 2.709 166 V HA 0.685 4.805 4.120 -0.000 0.000 0.308 166 V C -1.371 174.650 176.094 -0.122 0.000 1.062 166 V CA -0.646 61.492 62.300 -0.269 0.000 0.901 166 V CB 1.748 33.506 31.823 -0.109 0.000 1.003 166 V HN 0.797 nan 8.190 nan 0.000 0.425 167 L N 6.329 127.495 121.223 -0.096 0.000 2.341 167 L HA 0.861 5.201 4.340 -0.000 0.000 0.278 167 L C -0.894 176.050 176.870 0.124 0.000 1.005 167 L CA -0.127 54.788 54.840 0.126 0.000 0.818 167 L CB 2.027 44.222 42.059 0.226 0.000 1.259 167 L HN 0.414 nan 8.230 nan 0.000 0.418 168 V N 3.529 123.542 119.914 0.165 0.000 2.487 168 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 168 V C 0.148 176.368 176.094 0.209 0.000 1.028 168 V CA -0.491 61.923 62.300 0.189 0.000 0.860 168 V CB 1.470 33.443 31.823 0.250 0.000 0.991 168 V HN 0.882 nan 8.190 nan 0.000 0.427 169 T N 3.494 118.157 114.554 0.181 0.000 2.907 169 T HA 0.819 5.169 4.350 -0.000 0.000 0.284 169 T C -0.291 174.523 174.700 0.191 0.000 1.004 169 T CA 0.204 62.400 62.100 0.160 0.000 1.063 169 T CB 1.217 70.150 68.868 0.109 0.000 0.992 169 T HN 1.198 nan 8.240 nan 0.000 0.483 170 A N 3.604 126.539 122.820 0.192 0.000 2.574 170 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 170 A C -1.925 175.769 177.584 0.184 0.000 1.062 170 A CA -0.689 51.472 52.037 0.205 0.000 0.686 170 A CB 1.294 20.492 19.000 0.330 0.000 1.285 170 A HN 0.945 nan 8.150 nan 0.000 0.403 171 Y N 2.523 122.804 120.300 -0.031 0.000 2.681 171 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 171 Y C -0.588 175.181 175.900 -0.219 0.000 1.029 171 Y CA -0.648 57.381 58.100 -0.119 0.000 1.279 171 Y CB 0.940 39.300 38.460 -0.166 0.000 1.096 171 Y HN 0.569 nan 8.280 nan 0.000 0.580 172 V N 6.809 126.414 119.914 -0.515 0.000 2.673 172 V HA 0.061 4.181 4.120 -0.000 0.000 0.303 172 V C -1.996 173.521 176.094 -0.962 0.000 1.046 172 V CA -1.317 60.589 62.300 -0.657 0.000 1.126 172 V CB 0.290 32.013 31.823 -0.167 0.000 0.934 172 V HN 0.679 nan 8.190 nan 0.000 0.487 173 P HA 0.001 nan 4.420 nan 0.000 0.262 173 P C -0.220 176.801 177.300 -0.465 0.000 1.199 173 P CA 0.156 62.838 63.100 -0.698 0.000 0.763 173 P CB 0.162 31.459 31.700 -0.672 0.000 0.790 174 N N 3.456 121.952 118.700 -0.340 0.000 2.442 174 N HA 0.052 4.792 4.740 -0.000 0.000 0.265 174 N C 1.278 176.724 175.510 -0.107 0.000 1.138 174 N CA 0.091 53.010 53.050 -0.219 0.000 0.956 174 N CB 0.806 39.197 38.487 -0.159 0.000 1.067 174 N HN 0.275 nan 8.380 nan 0.000 0.474 175 A N 3.656 126.424 122.820 -0.088 0.000 1.948 175 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 175 A C 1.149 178.731 177.584 -0.004 0.000 1.177 175 A CA 1.612 53.633 52.037 -0.026 0.000 0.636 175 A CB -1.335 17.660 19.000 -0.009 0.000 0.815 175 A HN 1.269 nan 8.150 nan 0.000 0.449 176 G N -1.725 107.063 108.800 -0.020 0.000 2.731 176 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 176 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 176 G C -0.527 174.380 174.900 0.011 0.000 1.395 176 G CA -0.408 44.691 45.100 -0.002 0.000 0.870 176 G HN 0.641 nan 8.290 nan 0.000 0.591 177 R N 0.861 121.370 120.500 0.015 0.000 2.537 177 R HA 0.378 4.718 4.340 -0.000 0.000 0.281 177 R C 1.728 178.044 176.300 0.026 0.000 0.988 177 R CA 1.138 57.254 56.100 0.026 0.000 1.077 177 R CB -0.252 30.065 30.300 0.029 0.000 0.932 177 R HN 2.479 nan 8.270 nan 0.000 0.409 178 G N 1.478 110.297 108.800 0.031 0.000 2.199 178 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 178 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 178 G C 0.507 175.425 174.900 0.029 0.000 0.982 178 G CA 0.064 45.180 45.100 0.028 0.000 0.632 178 G HN 0.600 nan 8.290 nan 0.000 0.529 179 L N -1.638 119.604 121.223 0.031 0.000 4.491 179 L HA -0.337 4.003 4.340 -0.000 0.000 0.433 179 L C 2.275 179.166 176.870 0.036 0.000 1.135 179 L CA 0.972 55.833 54.840 0.034 0.000 0.971 179 L CB -2.266 39.814 42.059 0.035 0.000 1.949 179 L HN 0.475 nan 8.230 nan 0.000 0.953 180 V N -1.168 118.764 119.914 0.031 0.000 2.370 180 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 180 V C 2.376 178.496 176.094 0.043 0.000 1.068 180 V CA 2.563 64.881 62.300 0.030 0.000 1.061 180 V CB -0.633 31.201 31.823 0.018 0.000 0.656 180 V HN 0.581 nan 8.190 nan 0.000 0.455 181 R N -0.755 119.778 120.500 0.054 0.000 2.362 181 R HA 0.234 4.574 4.340 -0.000 0.000 0.227 181 R C 1.853 178.228 176.300 0.124 0.000 0.905 181 R CA -0.128 56.029 56.100 0.096 0.000 1.067 181 R CB -0.025 30.333 30.300 0.096 0.000 1.078 181 R HN 0.418 nan 8.270 nan 0.000 0.516 182 L N 1.733 123.003 121.223 0.077 0.000 2.089 182 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 182 L C 1.793 178.713 176.870 0.083 0.000 1.079 182 L CA 2.010 56.888 54.840 0.064 0.000 0.758 182 L CB -0.568 41.519 42.059 0.047 0.000 0.891 182 L HN 0.290 nan 8.230 nan 0.000 0.433 183 E N -1.577 118.683 120.200 0.099 0.000 2.048 183 E HA -0.349 4.001 4.350 -0.000 0.000 0.202 183 E C 2.225 178.921 176.600 0.160 0.000 1.021 183 E CA 2.007 58.474 56.400 0.111 0.000 0.825 183 E CB -0.510 29.255 29.700 0.107 0.000 0.756 183 E HN 0.633 nan 8.360 nan 0.000 0.454 184 Y N 1.474 121.818 120.300 0.073 0.000 2.081 184 Y HA -0.303 4.247 4.550 -0.000 0.000 0.280 184 Y C 2.378 178.375 175.900 0.162 0.000 1.163 184 Y CA 2.365 60.534 58.100 0.116 0.000 1.135 184 Y CB -0.626 37.890 38.460 0.093 0.000 0.970 184 Y HN -0.011 nan 8.280 nan 0.000 0.498 185 R N 0.873 121.329 120.500 -0.073 0.000 2.140 185 R HA -0.250 4.090 4.340 -0.000 0.000 0.250 185 R C 2.113 178.407 176.300 -0.011 0.000 1.150 185 R CA 2.439 58.451 56.100 -0.146 0.000 0.966 185 R CB -0.793 29.480 30.300 -0.046 0.000 0.869 185 R HN 0.640 nan 8.270 nan 0.000 0.445 186 Q N -0.608 119.207 119.800 0.024 0.000 2.084 186 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 186 Q C 2.315 178.336 176.000 0.035 0.000 0.978 186 Q CA 1.729 57.559 55.803 0.045 0.000 0.844 186 Q CB -0.277 28.491 28.738 0.050 0.000 0.898 186 Q HN 0.354 nan 8.270 nan 0.000 0.426 187 R N 0.491 121.018 120.500 0.046 0.000 2.080 187 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 187 R C 2.177 178.498 176.300 0.036 0.000 1.137 187 R CA 1.699 57.856 56.100 0.095 0.000 0.943 187 R CB -0.443 29.996 30.300 0.233 0.000 0.846 187 R HN 0.524 nan 8.270 nan 0.000 0.431 188 W N 2.277 123.356 121.300 -0.367 0.000 2.317 188 W HA -0.256 4.404 4.660 -0.000 0.000 0.318 188 W C 0.908 177.250 176.519 -0.295 0.000 1.227 188 W CA 2.029 59.011 57.345 -0.605 0.000 1.269 188 W CB -0.786 28.156 29.460 -0.862 0.000 1.155 188 W HN 0.135 nan 8.180 nan 0.000 0.484 189 D N 0.300 120.631 120.400 -0.115 0.000 2.126 189 D HA -0.289 4.351 4.640 -0.000 0.000 0.190 189 D C 2.092 178.290 176.300 -0.171 0.000 1.001 189 D CA 2.482 56.417 54.000 -0.107 0.000 0.841 189 D CB -0.841 40.005 40.800 0.076 0.000 0.949 189 D HN 0.409 nan 8.370 nan 0.000 0.446 190 E N -0.094 120.045 120.200 -0.103 0.000 2.118 190 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 190 E C 1.899 178.438 176.600 -0.100 0.000 0.992 190 E CA 1.170 57.526 56.400 -0.073 0.000 0.804 190 E CB -0.029 29.661 29.700 -0.017 0.000 0.741 190 E HN 0.259 nan 8.360 nan 0.000 0.458 191 A N 0.865 123.590 122.820 -0.160 0.000 1.840 191 A HA -0.145 4.175 4.320 -0.000 0.000 0.214 191 A C 1.985 179.465 177.584 -0.174 0.000 1.198 191 A CA 1.057 53.006 52.037 -0.148 0.000 0.608 191 A CB -0.954 17.943 19.000 -0.172 0.000 0.839 191 A HN 0.468 nan 8.150 nan 0.000 0.443 192 F N 2.178 121.714 119.950 -0.691 0.000 2.115 192 F HA -0.296 4.231 4.527 -0.000 0.000 0.300 192 F C 2.468 178.135 175.800 -0.222 0.000 1.092 192 F CA 1.871 59.495 58.000 -0.625 0.000 1.245 192 F CB -0.600 37.765 39.000 -1.059 0.000 0.995 192 F HN 0.460 nan 8.300 nan 0.000 0.481 193 R N 0.512 120.883 120.500 -0.215 0.000 2.070 193 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 193 R C 2.107 178.305 176.300 -0.170 0.000 1.138 193 R CA 1.873 57.818 56.100 -0.258 0.000 0.936 193 R CB -0.962 29.216 30.300 -0.204 0.000 0.839 193 R HN 0.170 nan 8.270 nan 0.000 0.429 194 K N 0.215 120.563 120.400 -0.087 0.000 2.044 194 K HA -0.209 4.110 4.320 -0.000 0.000 0.210 194 K C 2.042 178.621 176.600 -0.034 0.000 1.049 194 K CA 1.956 58.212 56.287 -0.050 0.000 0.927 194 K CB -0.564 31.933 32.500 -0.006 0.000 0.713 194 K HN 0.141 nan 8.250 nan 0.000 0.443 195 F N 2.061 121.949 119.950 -0.103 0.000 2.065 195 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 195 F C 1.820 177.562 175.800 -0.095 0.000 1.112 195 F CA 1.528 59.488 58.000 -0.067 0.000 1.212 195 F CB -0.489 38.504 39.000 -0.012 0.000 0.975 195 F HN -0.100 nan 8.300 nan 0.000 0.476 196 L N 0.225 121.151 121.223 -0.496 0.000 2.046 196 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 196 L C 2.608 179.228 176.870 -0.418 0.000 1.077 196 L CA 1.919 56.400 54.840 -0.598 0.000 0.747 196 L CB -0.767 40.987 42.059 -0.509 0.000 0.896 196 L HN 0.171 nan 8.230 nan 0.000 0.432 197 K N 0.235 120.458 120.400 -0.295 0.000 2.103 197 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 197 K C 2.003 178.489 176.600 -0.190 0.000 1.048 197 K CA 1.479 57.642 56.287 -0.207 0.000 0.930 197 K CB -0.353 32.054 32.500 -0.154 0.000 0.716 197 K HN 0.322 nan 8.250 nan 0.000 0.444 198 G N 0.729 109.403 108.800 -0.210 0.000 2.448 198 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 198 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 198 G C 1.377 176.157 174.900 -0.200 0.000 1.127 198 G CA 0.598 45.597 45.100 -0.169 0.000 0.766 198 G HN 0.204 nan 8.290 nan 0.000 0.552 199 L N 0.325 121.367 121.223 -0.303 0.000 2.084 199 L HA 0.157 4.497 4.340 -0.000 0.000 0.202 199 L C 2.694 179.459 176.870 -0.174 0.000 1.074 199 L CA 0.748 55.427 54.840 -0.269 0.000 0.757 199 L CB -0.338 41.483 42.059 -0.396 0.000 0.918 199 L HN 0.224 nan 8.230 nan 0.000 0.444 200 A N -0.156 122.559 122.820 -0.174 0.000 2.478 200 A HA 0.067 4.387 4.320 -0.000 0.000 0.239 200 A C 1.651 179.183 177.584 -0.087 0.000 1.480 200 A CA 0.815 52.786 52.037 -0.111 0.000 1.308 200 A CB -0.643 18.289 19.000 -0.113 0.000 0.899 200 A HN 0.524 nan 8.150 nan 0.000 0.600 201 S N -1.192 114.457 115.700 -0.086 0.000 2.641 201 S HA 0.116 4.586 4.470 -0.000 0.000 0.239 201 S C 1.731 176.302 174.600 -0.049 0.000 1.081 201 S CA 0.303 58.464 58.200 -0.066 0.000 0.904 201 S CB -0.177 62.980 63.200 -0.072 0.000 0.803 201 S HN 0.616 nan 8.310 nan 0.000 0.510 202 R N 1.616 122.085 120.500 -0.052 0.000 1.909 202 R HA 0.337 4.677 4.340 -0.000 0.000 0.173 202 R C 0.245 176.531 176.300 -0.023 0.000 1.536 202 R CA 0.086 56.164 56.100 -0.037 0.000 1.352 202 R CB -0.206 30.068 30.300 -0.043 0.000 0.888 202 R HN 0.211 nan 8.270 nan 0.000 0.503 203 K N 1.572 121.959 120.400 -0.021 0.000 2.249 203 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 203 K C -2.368 174.247 176.600 0.024 0.000 1.033 203 K CA -1.974 54.317 56.287 0.008 0.000 0.946 203 K CB 1.310 33.810 32.500 -0.001 0.000 1.005 203 K HN 0.119 nan 8.250 nan 0.000 0.469 204 P HA -0.128 nan 4.420 nan 0.000 0.263 204 P C -1.173 176.201 177.300 0.124 0.000 1.175 204 P CA 0.018 63.166 63.100 0.079 0.000 0.761 204 P CB 0.408 32.166 31.700 0.098 0.000 0.794 205 L N 5.007 126.273 121.223 0.070 0.000 2.325 205 L HA 0.560 4.900 4.340 -0.000 0.000 0.278 205 L C -1.119 175.822 176.870 0.118 0.000 1.023 205 L CA -0.392 54.495 54.840 0.078 0.000 0.811 205 L CB 1.786 43.829 42.059 -0.026 0.000 1.249 205 L HN 0.059 nan 8.230 nan 0.000 0.431 206 V N 5.948 125.985 119.914 0.206 0.000 2.409 206 V HA 0.405 4.525 4.120 -0.000 0.000 0.290 206 V C -0.587 175.634 176.094 0.211 0.000 1.017 206 V CA -0.505 61.928 62.300 0.222 0.000 0.841 206 V CB 1.342 33.367 31.823 0.337 0.000 1.003 206 V HN 0.681 nan 8.190 nan 0.000 0.426 207 L N 6.618 127.938 121.223 0.162 0.000 2.307 207 L HA 0.923 5.263 4.340 -0.000 0.000 0.282 207 L C -0.213 176.776 176.870 0.198 0.000 1.051 207 L CA 0.123 55.060 54.840 0.161 0.000 0.804 207 L CB 1.239 43.341 42.059 0.072 0.000 1.197 207 L HN 0.971 nan 8.230 nan 0.000 0.431 208 C N 2.685 122.087 119.300 0.170 0.000 3.082 208 C HA 1.035 5.495 4.460 -0.000 0.000 0.324 208 C C -0.099 174.908 174.990 0.028 0.000 1.210 208 C CA 0.217 59.249 59.018 0.023 0.000 1.366 208 C CB 0.910 28.625 27.740 -0.043 0.000 1.756 208 C HN 1.542 nan 8.230 nan 0.000 0.485 209 G N 1.878 110.638 108.800 -0.066 0.000 2.278 209 G HA2 0.328 4.288 3.960 -0.000 0.000 0.265 209 G HA3 0.328 4.288 3.960 -0.000 0.000 0.265 209 G C -1.887 173.024 174.900 0.018 0.000 1.329 209 G CA 0.113 45.208 45.100 -0.008 0.000 1.017 209 G HN 1.105 nan 8.290 nan 0.000 0.472 210 D N 0.990 121.426 120.400 0.060 0.000 2.456 210 D HA 0.451 5.091 4.640 -0.000 0.000 0.219 210 D C 1.613 177.962 176.300 0.081 0.000 1.126 210 D CA -0.464 53.570 54.000 0.055 0.000 0.890 210 D CB 0.362 41.185 40.800 0.039 0.000 1.025 210 D HN 0.360 nan 8.370 nan 0.000 0.511 211 L N 2.859 124.199 121.223 0.195 0.000 2.610 211 L HA 0.054 4.394 4.340 -0.000 0.000 0.232 211 L C 0.833 177.785 176.870 0.136 0.000 1.149 211 L CA -0.167 54.826 54.840 0.254 0.000 0.872 211 L CB -0.541 41.793 42.059 0.459 0.000 0.992 211 L HN 0.457 nan 8.230 nan 0.000 0.447 212 N N 0.851 119.560 118.700 0.015 0.000 2.714 212 N HA -0.159 4.581 4.740 -0.000 0.000 0.252 212 N C -0.993 174.520 175.510 0.005 0.000 1.014 212 N CA 0.547 53.547 53.050 -0.083 0.000 0.735 212 N CB -0.707 37.658 38.487 -0.203 0.000 0.924 212 N HN 0.135 nan 8.380 nan 0.000 0.540 213 V N -1.352 118.612 119.914 0.084 0.000 3.147 213 V HA 0.769 4.889 4.120 -0.000 0.000 0.306 213 V C -0.059 176.121 176.094 0.143 0.000 1.209 213 V CA -0.593 61.758 62.300 0.085 0.000 1.023 213 V CB 2.201 33.978 31.823 -0.078 0.000 1.059 213 V HN 0.172 nan 8.190 nan 0.000 0.435 214 A N 0.128 123.066 122.820 0.196 0.000 3.253 214 A HA 0.396 4.716 4.320 -0.000 0.000 0.290 214 A C 0.891 178.615 177.584 0.234 0.000 0.950 214 A CA 0.124 52.285 52.037 0.207 0.000 0.986 214 A CB -0.816 18.265 19.000 0.135 0.000 1.104 214 A HN 1.142 nan 8.150 nan 0.000 0.481 215 H N 0.610 119.600 119.070 -0.134 0.000 1.651 215 H HA -0.244 4.312 4.556 -0.000 0.000 0.133 215 H C 0.252 175.662 175.328 0.138 0.000 1.158 215 H CA 2.209 58.179 56.048 -0.129 0.000 1.803 215 H CB 0.144 29.758 29.762 -0.246 0.000 2.152 215 H HN 0.529 nan 8.280 nan 0.000 0.920 216 E N 0.006 120.193 120.200 -0.022 0.000 2.254 216 E HA 0.069 4.419 4.350 -0.000 0.000 0.261 216 E C 1.181 177.871 176.600 0.150 0.000 1.051 216 E CA -0.184 56.192 56.400 -0.040 0.000 0.902 216 E CB 0.890 30.496 29.700 -0.157 0.000 1.168 216 E HN 0.531 nan 8.360 nan 0.000 0.423 217 E N 0.435 120.730 120.200 0.157 0.000 2.338 217 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 217 E C 1.657 178.199 176.600 -0.097 0.000 1.007 217 E CA 0.263 56.706 56.400 0.071 0.000 0.849 217 E CB 0.050 29.840 29.700 0.151 0.000 0.774 217 E HN 0.404 nan 8.360 nan 0.000 0.506 218 I N 1.329 121.876 120.570 -0.038 0.000 2.928 218 I HA -0.148 4.022 4.170 -0.000 0.000 0.266 218 I C 0.548 176.677 176.117 0.020 0.000 1.234 218 I CA 0.859 62.140 61.300 -0.032 0.000 1.483 218 I CB 0.244 38.229 38.000 -0.025 0.000 1.097 218 I HN -0.096 nan 8.210 nan 0.000 0.455 219 D N 2.353 122.753 120.400 0.000 0.000 2.323 219 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 219 D C 0.173 176.381 176.300 -0.152 0.000 1.129 219 D CA 0.422 54.450 54.000 0.047 0.000 0.865 219 D CB -0.040 40.822 40.800 0.103 0.000 0.913 219 D HN 0.396 nan 8.370 nan 0.000 0.517 220 L N -3.481 117.528 121.223 -0.356 0.000 2.592 220 L HA 0.511 4.851 4.340 -0.000 0.000 0.258 220 L C 0.724 177.190 176.870 -0.673 0.000 0.926 220 L CA -1.066 53.253 54.840 -0.868 0.000 0.885 220 L CB 2.204 43.496 42.059 -1.277 0.000 1.380 220 L HN -0.426 nan 8.230 nan 0.000 0.415 221 R N 1.983 122.004 120.500 -0.798 0.000 2.096 221 R HA 0.008 4.348 4.340 -0.000 0.000 0.240 221 R C 0.302 176.444 176.300 -0.264 0.000 1.139 221 R CA 2.080 58.020 56.100 -0.267 0.000 0.952 221 R CB -0.198 29.999 30.300 -0.172 0.000 0.854 221 R HN 0.841 nan 8.270 nan 0.000 0.436 222 N N 0.191 118.621 118.700 -0.450 0.000 3.112 222 N HA 0.174 4.914 4.740 -0.000 0.000 0.270 222 N C -2.347 172.885 175.510 -0.463 0.000 1.385 222 N CA -1.368 51.480 53.050 -0.337 0.000 0.986 222 N CB 1.464 39.807 38.487 -0.241 0.000 1.261 222 N HN 0.144 nan 8.380 nan 0.000 0.495 223 P HA -0.179 nan 4.420 nan 0.000 0.214 223 P C 1.686 178.958 177.300 -0.046 0.000 1.162 223 P CA 1.460 64.279 63.100 -0.468 0.000 0.879 223 P CB 0.356 31.901 31.700 -0.259 0.000 0.786 224 K N 0.157 120.543 120.400 -0.023 0.000 2.097 224 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 224 K C 2.178 178.792 176.600 0.023 0.000 1.049 224 K CA 2.412 58.718 56.287 0.032 0.000 0.933 224 K CB -2.001 30.506 32.500 0.011 0.000 0.717 224 K HN 0.171 nan 8.250 nan 0.000 0.442 225 G N 1.293 110.075 108.800 -0.030 0.000 2.421 225 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 225 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 225 G C 0.759 175.665 174.900 0.010 0.000 1.143 225 G CA 0.126 45.216 45.100 -0.017 0.000 0.784 225 G HN 0.369 nan 8.290 nan 0.000 0.541 226 N N 0.494 119.189 118.700 -0.008 0.000 3.025 226 N HA 0.214 4.954 4.740 -0.000 0.000 0.315 226 N C 0.701 176.382 175.510 0.286 0.000 1.511 226 N CA -0.063 53.038 53.050 0.085 0.000 1.097 226 N CB 1.090 39.506 38.487 -0.118 0.000 1.395 226 N HN 0.311 nan 8.380 nan 0.000 0.511 227 K N 0.136 120.643 120.400 0.178 0.000 2.361 227 K HA 0.141 4.460 4.320 -0.000 0.000 0.196 227 K C 0.746 177.370 176.600 0.040 0.000 1.039 227 K CA 0.701 57.040 56.287 0.086 0.000 1.001 227 K CB 0.603 33.121 32.500 0.030 0.000 0.795 227 K HN 0.016 nan 8.250 nan 0.000 0.495 228 K N 0.542 120.990 120.400 0.079 0.000 2.619 228 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 228 K C -0.565 176.094 176.600 0.099 0.000 1.090 228 K CA -0.185 56.141 56.287 0.066 0.000 1.063 228 K CB 0.551 33.078 32.500 0.045 0.000 0.810 228 K HN -0.031 nan 8.250 nan 0.000 0.506 229 N N 1.203 119.999 118.700 0.161 0.000 2.417 229 N HA 0.294 5.034 4.740 -0.000 0.000 0.300 229 N C -0.900 174.748 175.510 0.230 0.000 1.102 229 N CA -0.295 52.877 53.050 0.203 0.000 0.886 229 N CB 1.501 40.165 38.487 0.296 0.000 1.203 229 N HN 0.107 nan 8.380 nan 0.000 0.496 230 A N 0.963 123.865 122.820 0.136 0.000 2.540 230 A HA 0.431 4.751 4.320 -0.000 0.000 0.239 230 A C 1.350 178.988 177.584 0.091 0.000 1.061 230 A CA 0.884 52.957 52.037 0.061 0.000 0.758 230 A CB -0.812 18.161 19.000 -0.044 0.000 0.991 230 A HN 1.237 nan 8.150 nan 0.000 0.502 231 G N 0.273 109.144 108.800 0.117 0.000 2.213 231 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 231 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 231 G C 0.243 175.423 174.900 0.466 0.000 0.991 231 G CA 0.705 45.924 45.100 0.198 0.000 0.629 231 G HN 1.521 nan 8.290 nan 0.000 0.517 232 F N 2.604 122.696 119.950 0.238 0.000 2.859 232 F HA 0.396 4.923 4.527 -0.000 0.000 0.324 232 F C 1.084 176.921 175.800 0.062 0.000 1.158 232 F CA 0.469 58.537 58.000 0.114 0.000 1.147 232 F CB 0.310 39.311 39.000 0.002 0.000 1.137 232 F HN 0.292 nan 8.300 nan 0.000 0.516 233 T N -1.274 113.285 114.554 0.008 0.000 2.897 233 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 233 T C -1.569 173.058 174.700 -0.121 0.000 1.004 233 T CA -1.555 60.505 62.100 -0.067 0.000 1.106 233 T CB 1.580 70.453 68.868 0.008 0.000 0.949 233 T HN -0.118 nan 8.240 nan 0.000 0.520 234 P HA -0.237 nan 4.420 nan 0.000 0.219 234 P C 1.608 178.879 177.300 -0.048 0.000 1.161 234 P CA 1.507 64.538 63.100 -0.115 0.000 0.909 234 P CB 0.015 31.665 31.700 -0.082 0.000 0.793 235 Q N -0.603 119.186 119.800 -0.018 0.000 2.096 235 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 235 Q C 2.133 178.153 176.000 0.034 0.000 0.982 235 Q CA 1.640 57.450 55.803 0.011 0.000 0.850 235 Q CB -0.691 28.059 28.738 0.019 0.000 0.901 235 Q HN 0.449 nan 8.270 nan 0.000 0.422 236 E N 0.364 120.586 120.200 0.038 0.000 2.017 236 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 236 E C 2.105 178.773 176.600 0.113 0.000 0.997 236 E CA 1.014 57.461 56.400 0.078 0.000 0.804 236 E CB -0.175 29.570 29.700 0.075 0.000 0.757 236 E HN 0.267 nan 8.360 nan 0.000 0.448 237 R N 0.834 121.380 120.500 0.077 0.000 2.113 237 R HA -0.251 4.088 4.340 -0.000 0.000 0.244 237 R C 2.558 178.972 176.300 0.190 0.000 1.142 237 R CA 1.918 58.097 56.100 0.132 0.000 0.953 237 R CB -0.449 29.850 30.300 -0.002 0.000 0.860 237 R HN 0.297 nan 8.270 nan 0.000 0.438 238 Q N 0.156 120.016 119.800 0.100 0.000 2.119 238 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 238 Q C 2.098 178.141 176.000 0.072 0.000 0.972 238 Q CA 1.698 57.549 55.803 0.081 0.000 0.847 238 Q CB -0.173 28.587 28.738 0.037 0.000 0.903 238 Q HN 0.457 nan 8.270 nan 0.000 0.433 239 G N 0.303 109.151 108.800 0.080 0.000 2.421 239 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 239 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 239 G C 1.168 176.094 174.900 0.044 0.000 1.171 239 G CA 0.660 45.793 45.100 0.056 0.000 0.775 239 G HN 0.474 nan 8.290 nan 0.000 0.543 240 F N 2.293 122.221 119.950 -0.036 0.000 2.102 240 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 240 F C 2.610 178.287 175.800 -0.204 0.000 1.105 240 F CA 1.748 59.678 58.000 -0.118 0.000 1.239 240 F CB -0.473 38.457 39.000 -0.117 0.000 0.991 240 F HN 0.130 nan 8.300 nan 0.000 0.474 241 G N -0.135 108.691 108.800 0.044 0.000 2.514 241 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 241 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 241 G C 1.518 176.338 174.900 -0.135 0.000 1.198 241 G CA 1.057 46.139 45.100 -0.031 0.000 0.780 241 G HN 0.471 nan 8.290 nan 0.000 0.565 242 E N -0.217 119.934 120.200 -0.082 0.000 2.118 242 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 242 E C 2.397 178.890 176.600 -0.179 0.000 0.992 242 E CA 0.812 57.153 56.400 -0.099 0.000 0.804 242 E CB -0.203 29.459 29.700 -0.063 0.000 0.741 242 E HN 0.343 nan 8.360 nan 0.000 0.458 243 L N 1.013 122.076 121.223 -0.266 0.000 2.042 243 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 243 L C 2.011 178.650 176.870 -0.384 0.000 1.076 243 L CA 1.622 56.247 54.840 -0.358 0.000 0.749 243 L CB -0.305 41.466 42.059 -0.479 0.000 0.893 243 L HN 0.111 nan 8.230 nan 0.000 0.432 244 L N -1.251 119.699 121.223 -0.454 0.000 2.083 244 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 244 L C 2.553 179.329 176.870 -0.158 0.000 1.083 244 L CA 1.399 56.035 54.840 -0.339 0.000 0.752 244 L CB -0.677 41.170 42.059 -0.353 0.000 0.899 244 L HN 0.389 nan 8.230 nan 0.000 0.433 245 Q N -0.398 119.321 119.800 -0.134 0.000 2.250 245 Q HA 0.012 4.351 4.340 -0.000 0.000 0.200 245 Q C 2.480 178.424 176.000 -0.093 0.000 0.941 245 Q CA 0.893 56.647 55.803 -0.082 0.000 0.872 245 Q CB -0.028 28.672 28.738 -0.063 0.000 0.965 245 Q HN 0.523 nan 8.270 nan 0.000 0.480 246 A N 0.858 123.605 122.820 -0.120 0.000 1.851 246 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 246 A C 2.333 179.844 177.584 -0.121 0.000 1.195 246 A CA 1.675 53.640 52.037 -0.119 0.000 0.622 246 A CB -0.969 17.947 19.000 -0.141 0.000 0.831 246 A HN 0.176 nan 8.150 nan 0.000 0.444 247 V N 0.871 120.695 119.914 -0.150 0.000 2.220 247 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 247 V C -0.979 175.058 176.094 -0.096 0.000 1.049 247 V CA 2.009 64.222 62.300 -0.146 0.000 1.003 247 V CB -1.853 29.858 31.823 -0.188 0.000 0.634 247 V HN 0.573 nan 8.190 nan 0.000 0.444 248 P HA 0.510 nan 4.420 nan 0.000 0.287 248 P C -1.125 176.174 177.300 -0.003 0.000 1.279 248 P CA -0.311 62.773 63.100 -0.027 0.000 0.867 248 P CB 2.206 33.917 31.700 0.018 0.000 1.127 249 L N 0.355 121.535 121.223 -0.073 0.000 2.333 249 L HA 0.785 5.125 4.340 -0.000 0.000 0.263 249 L C -0.198 176.542 176.870 -0.217 0.000 1.014 249 L CA -1.037 53.703 54.840 -0.167 0.000 0.820 249 L CB 2.208 44.130 42.059 -0.227 0.000 1.352 249 L HN 0.442 nan 8.230 nan 0.000 0.421 250 A N 0.237 122.873 122.820 -0.306 0.000 2.374 250 A HA 0.470 4.790 4.320 -0.000 0.000 0.317 250 A C -1.251 176.289 177.584 -0.073 0.000 1.094 250 A CA -0.476 51.403 52.037 -0.263 0.000 0.765 250 A CB 1.388 20.074 19.000 -0.524 0.000 1.268 250 A HN 0.630 nan 8.150 nan 0.000 0.438 251 D N 2.059 122.494 120.400 0.058 0.000 2.422 251 D HA 0.249 4.889 4.640 -0.000 0.000 0.227 251 D C 1.128 177.591 176.300 0.272 0.000 1.190 251 D CA 0.384 54.521 54.000 0.229 0.000 0.905 251 D CB 0.584 41.580 40.800 0.327 0.000 1.034 251 D HN 0.329 nan 8.370 nan 0.000 0.507 252 S N 2.996 118.861 115.700 0.275 0.000 2.390 252 S HA -0.262 4.208 4.470 -0.000 0.000 0.234 252 S C 1.529 176.351 174.600 0.369 0.000 1.063 252 S CA 1.147 59.507 58.200 0.267 0.000 1.108 252 S CB -0.392 63.004 63.200 0.327 0.000 0.975 252 S HN 0.682 nan 8.310 nan 0.000 0.442 253 F N 2.145 122.296 119.950 0.335 0.000 2.060 253 F HA 0.000 4.527 4.527 -0.000 0.000 0.295 253 F C 2.398 178.410 175.800 0.353 0.000 1.120 253 F CA 1.500 59.717 58.000 0.362 0.000 1.205 253 F CB -0.404 38.771 39.000 0.292 0.000 0.986 253 F HN -0.039 nan 8.300 nan 0.000 0.470 254 R N -0.567 120.080 120.500 0.245 0.000 2.241 254 R HA -0.164 4.176 4.340 -0.000 0.000 0.224 254 R C 2.050 178.366 176.300 0.027 0.000 1.101 254 R CA 1.574 57.724 56.100 0.082 0.000 0.995 254 R CB -1.114 29.336 30.300 0.249 0.000 0.870 254 R HN 0.585 nan 8.270 nan 0.000 0.463 255 H N -0.940 118.124 119.070 -0.010 0.000 2.395 255 H HA 0.069 4.625 4.556 -0.000 0.000 0.299 255 H C 1.379 176.598 175.328 -0.182 0.000 1.070 255 H CA 1.828 57.839 56.048 -0.061 0.000 1.356 255 H CB 0.124 29.864 29.762 -0.036 0.000 1.401 255 H HN 0.207 nan 8.280 nan 0.000 0.524 256 L N -0.906 120.171 121.223 -0.244 0.000 2.375 256 L HA 0.061 4.401 4.340 -0.000 0.000 0.215 256 L C -0.110 176.113 176.870 -1.079 0.000 1.108 256 L CA 0.222 54.664 54.840 -0.663 0.000 0.830 256 L CB 0.348 42.005 42.059 -0.669 0.000 0.959 256 L HN 0.258 nan 8.230 nan 0.000 0.457 257 Y N -1.993 118.088 120.300 -0.365 0.000 2.535 257 Y HA 0.301 4.851 4.550 -0.000 0.000 0.351 257 Y C -2.071 173.621 175.900 -0.348 0.000 1.050 257 Y CA -1.776 56.089 58.100 -0.390 0.000 1.168 257 Y CB 0.297 38.405 38.460 -0.587 0.000 1.116 257 Y HN -0.111 nan 8.280 nan 0.000 0.654 258 P HA -0.072 nan 4.420 nan 0.000 0.218 258 P C 0.926 178.192 177.300 -0.057 0.000 1.152 258 P CA 1.394 64.442 63.100 -0.087 0.000 0.826 258 P CB 0.537 32.179 31.700 -0.097 0.000 0.790 259 N N -0.890 117.779 118.700 -0.052 0.000 2.148 259 N HA -0.037 4.703 4.740 -0.000 0.000 0.186 259 N C 0.332 175.811 175.510 -0.051 0.000 1.031 259 N CA 0.969 53.994 53.050 -0.041 0.000 0.848 259 N CB -1.556 36.916 38.487 -0.024 0.000 1.005 259 N HN 0.054 nan 8.380 nan 0.000 0.427 260 T N 4.476 119.019 114.554 -0.018 0.000 2.447 260 T HA -0.035 4.315 4.350 -0.000 0.000 0.224 260 T C -2.139 172.485 174.700 -0.127 0.000 1.058 260 T CA -0.161 61.930 62.100 -0.014 0.000 1.224 260 T CB 0.248 69.156 68.868 0.066 0.000 1.029 260 T HN 0.290 nan 8.240 nan 0.000 0.475 261 P HA 0.341 nan 4.420 nan 0.000 0.288 261 P C -0.189 176.719 177.300 -0.653 0.000 1.297 261 P CA -0.971 61.769 63.100 -0.599 0.000 0.864 261 P CB 0.779 31.859 31.700 -1.034 0.000 1.237 262 Y N -3.402 116.742 120.300 -0.259 0.000 4.881 262 Y HA -0.264 4.286 4.550 -0.000 0.000 0.241 262 Y C 0.711 175.897 175.900 -1.190 0.000 0.985 262 Y CA 0.264 57.983 58.100 -0.635 0.000 1.976 262 Y CB -2.641 35.712 38.460 -0.179 0.000 1.528 262 Y HN 0.449 nan 8.280 nan 0.000 0.581 263 A N 0.905 123.134 122.820 -0.986 0.000 2.527 263 A HA 0.608 4.927 4.320 -0.000 0.000 0.313 263 A C -0.390 176.796 177.584 -0.663 0.000 1.410 263 A CA -0.172 51.217 52.037 -1.080 0.000 1.060 263 A CB -0.400 17.880 19.000 -1.199 0.000 1.137 263 A HN 0.392 nan 8.150 nan 0.000 0.542 264 Y N 0.314 120.484 120.300 -0.217 0.000 2.621 264 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 264 Y C 1.447 177.076 175.900 -0.452 0.000 1.074 264 Y CA -0.476 57.417 58.100 -0.344 0.000 1.149 264 Y CB 2.184 40.396 38.460 -0.412 0.000 1.302 264 Y HN 0.569 nan 8.280 nan 0.000 0.501 265 T N -2.773 111.503 114.554 -0.463 0.000 3.058 265 T HA 0.278 4.628 4.350 -0.000 0.000 0.278 265 T C -0.718 173.578 174.700 -0.673 0.000 0.974 265 T CA -0.108 61.738 62.100 -0.423 0.000 0.893 265 T CB -0.217 68.531 68.868 -0.200 0.000 1.138 265 T HN 0.446 nan 8.240 nan 0.000 0.529 266 F N 1.013 120.115 119.950 -1.414 0.000 2.601 266 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 266 F C -2.312 172.708 175.800 -1.300 0.000 1.089 266 F CA -1.165 56.066 58.000 -1.281 0.000 0.940 266 F CB 1.651 39.982 39.000 -1.116 0.000 1.273 266 F HN 0.115 nan 8.300 nan 0.000 0.450 267 W N 4.978 125.477 121.300 -1.336 0.000 3.268 267 W HA 0.141 4.801 4.660 -0.000 0.000 0.330 267 W C -0.646 175.180 176.519 -1.154 0.000 1.074 267 W CA -0.934 55.916 57.345 -0.824 0.000 1.263 267 W CB 1.196 30.433 29.460 -0.373 0.000 1.250 267 W HN 0.641 nan 8.180 nan 0.000 0.425 268 T N 1.565 115.725 114.554 -0.656 0.000 2.905 268 T HA -0.089 4.261 4.350 -0.000 0.000 0.299 268 T C 1.050 175.664 174.700 -0.144 0.000 1.024 268 T CA 0.978 62.878 62.100 -0.333 0.000 1.151 268 T CB 0.463 69.365 68.868 0.057 0.000 0.987 268 T HN 0.271 nan 8.240 nan 0.000 0.535 269 Y N 3.300 123.553 120.300 -0.077 0.000 2.365 269 Y HA -0.075 4.475 4.550 -0.000 0.000 0.287 269 Y C 1.892 177.788 175.900 -0.006 0.000 1.162 269 Y CA 0.780 58.859 58.100 -0.035 0.000 1.260 269 Y CB -0.673 37.777 38.460 -0.017 0.000 0.976 269 Y HN 0.588 nan 8.280 nan 0.000 0.548 270 M N -0.812 118.891 119.600 0.172 0.000 2.150 270 M HA -0.050 4.430 4.480 -0.000 0.000 0.278 270 M C 1.100 177.456 176.300 0.093 0.000 1.213 270 M CA 0.172 55.544 55.300 0.119 0.000 1.147 270 M CB 0.201 32.867 32.600 0.110 0.000 1.371 270 M HN 0.313 nan 8.290 nan 0.000 0.444 271 M N 0.604 120.250 119.600 0.075 0.000 7.319 271 M HA -0.400 4.080 4.480 -0.000 0.000 0.303 271 M C 0.594 176.927 176.300 0.054 0.000 0.480 271 M CA 2.475 57.812 55.300 0.062 0.000 1.311 271 M CB -1.123 31.519 32.600 0.070 0.000 0.421 271 M HN 0.838 nan 8.290 nan 0.000 0.657 272 N N -1.197 117.536 118.700 0.055 0.000 2.228 272 N HA 0.500 5.240 4.740 -0.000 0.000 0.237 272 N C 0.396 175.930 175.510 0.041 0.000 1.382 272 N CA 0.887 53.959 53.050 0.036 0.000 0.787 272 N CB 0.064 38.564 38.487 0.023 0.000 1.320 272 N HN 0.616 nan 8.380 nan 0.000 0.507 273 A N 0.890 123.758 122.820 0.080 0.000 1.957 273 A HA -0.300 4.020 4.320 -0.000 0.000 0.224 273 A C 2.162 179.841 177.584 0.158 0.000 1.287 273 A CA 2.141 54.267 52.037 0.147 0.000 0.682 273 A CB -0.500 18.604 19.000 0.173 0.000 0.833 273 A HN 0.455 nan 8.150 nan 0.000 0.482 274 R N -1.252 119.227 120.500 -0.035 0.000 2.080 274 R HA 0.007 4.347 4.340 -0.000 0.000 0.222 274 R C 2.272 178.420 176.300 -0.254 0.000 1.107 274 R CA 1.184 57.050 56.100 -0.390 0.000 0.980 274 R CB -0.184 29.756 30.300 -0.600 0.000 0.879 274 R HN 0.507 nan 8.270 nan 0.000 0.439 275 S N 0.394 116.016 115.700 -0.131 0.000 2.507 275 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 275 S C 0.992 175.566 174.600 -0.044 0.000 0.988 275 S CA 1.054 59.201 58.200 -0.088 0.000 0.944 275 S CB 0.084 63.252 63.200 -0.053 0.000 0.762 275 S HN 0.273 nan 8.310 nan 0.000 0.526 276 K N 0.734 121.130 120.400 -0.005 0.000 2.469 276 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 276 K C 0.029 176.680 176.600 0.084 0.000 1.047 276 K CA -0.154 56.150 56.287 0.029 0.000 1.072 276 K CB 0.325 32.848 32.500 0.039 0.000 0.863 276 K HN 0.113 nan 8.250 nan 0.000 0.530 277 N N 1.107 119.881 118.700 0.123 0.000 2.727 277 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 277 N C -1.341 174.439 175.510 0.450 0.000 1.048 277 N CA 0.402 53.642 53.050 0.317 0.000 0.714 277 N CB -1.149 37.469 38.487 0.219 0.000 0.959 277 N HN -0.059 nan 8.380 nan 0.000 0.544 278 V N 0.343 120.499 119.914 0.403 0.000 2.288 278 V HA 0.782 4.902 4.120 -0.000 0.000 0.266 278 V C 1.296 177.573 176.094 0.305 0.000 1.048 278 V CA 0.224 62.692 62.300 0.279 0.000 0.842 278 V CB 0.796 32.723 31.823 0.173 0.000 1.064 278 V HN 0.487 nan 8.190 nan 0.000 0.472 279 G N 3.056 111.873 108.800 0.029 0.000 2.827 279 G HA2 0.729 4.689 3.960 -0.000 0.000 0.296 279 G HA3 0.729 4.689 3.960 -0.000 0.000 0.296 279 G C -2.326 172.091 174.900 -0.805 0.000 1.362 279 G CA -0.635 44.287 45.100 -0.297 0.000 0.809 279 G HN 0.383 nan 8.290 nan 0.000 0.522 280 W N -0.694 120.082 121.300 -0.873 0.000 2.936 280 W HA 0.682 5.342 4.660 -0.000 0.000 0.338 280 W C 0.114 176.353 176.519 -0.467 0.000 1.121 280 W CA -1.395 55.520 57.345 -0.716 0.000 1.209 280 W CB 1.626 30.812 29.460 -0.457 0.000 1.420 280 W HN 0.496 nan 8.180 nan 0.000 0.516 281 R N 2.697 123.168 120.500 -0.048 0.000 2.565 281 R HA 0.377 4.717 4.340 -0.000 0.000 0.286 281 R C -0.060 176.080 176.300 -0.266 0.000 1.256 281 R CA -0.057 55.959 56.100 -0.140 0.000 1.238 281 R CB -0.157 30.111 30.300 -0.054 0.000 1.153 281 R HN 0.788 nan 8.270 nan 0.000 0.553 282 L N 1.563 122.631 121.223 -0.257 0.000 2.416 282 L HA 0.183 4.523 4.340 -0.000 0.000 0.216 282 L C -0.203 176.480 176.870 -0.312 0.000 1.098 282 L CA 0.408 55.127 54.840 -0.202 0.000 0.840 282 L CB 0.212 42.189 42.059 -0.136 0.000 0.981 282 L HN 0.530 nan 8.230 nan 0.000 0.462 283 D N -1.019 119.127 120.400 -0.422 0.000 2.177 283 D HA 0.443 5.083 4.640 -0.000 0.000 0.247 283 D C -1.007 174.925 176.300 -0.614 0.000 1.063 283 D CA 0.037 53.822 54.000 -0.358 0.000 0.867 283 D CB 1.028 41.716 40.800 -0.187 0.000 1.168 283 D HN -0.118 nan 8.370 nan 0.000 0.445 284 Y N 0.288 120.543 120.300 -0.076 0.000 2.665 284 Y HA 0.577 5.127 4.550 -0.000 0.000 0.336 284 Y C -0.733 175.047 175.900 -0.200 0.000 1.085 284 Y CA -1.177 56.912 58.100 -0.018 0.000 1.096 284 Y CB 1.438 39.999 38.460 0.168 0.000 1.301 284 Y HN 0.282 nan 8.280 nan 0.000 0.493 285 F N 2.091 122.248 119.950 0.345 0.000 2.809 285 F HA 0.398 4.925 4.527 -0.000 0.000 0.369 285 F C -1.020 174.880 175.800 0.166 0.000 1.225 285 F CA -0.450 57.674 58.000 0.208 0.000 1.201 285 F CB 0.682 39.777 39.000 0.159 0.000 1.527 285 F HN 0.049 nan 8.300 nan 0.000 0.565 286 L N 5.245 126.625 121.223 0.261 0.000 2.326 286 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 286 L C -0.301 176.604 176.870 0.059 0.000 1.092 286 L CA -0.746 54.152 54.840 0.098 0.000 0.810 286 L CB 1.384 43.428 42.059 -0.024 0.000 1.153 286 L HN 0.449 nan 8.230 nan 0.000 0.439 287 L N -0.238 120.966 121.223 -0.032 0.000 2.506 287 L HA 0.526 4.866 4.340 -0.000 0.000 0.257 287 L C -0.281 176.503 176.870 -0.143 0.000 0.964 287 L CA -0.813 53.997 54.840 -0.051 0.000 0.836 287 L CB 1.932 43.975 42.059 -0.027 0.000 1.384 287 L HN 0.430 nan 8.230 nan 0.000 0.410 288 S N 0.443 116.090 115.700 -0.088 0.000 2.561 288 S HA -0.028 4.442 4.470 -0.000 0.000 0.294 288 S C 0.857 175.387 174.600 -0.117 0.000 1.294 288 S CA 0.116 58.275 58.200 -0.068 0.000 1.055 288 S CB 0.233 63.426 63.200 -0.012 0.000 0.819 288 S HN 0.795 nan 8.310 nan 0.000 0.503 289 H N 2.004 121.030 119.070 -0.075 0.000 2.387 289 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 289 H C 2.376 177.659 175.328 -0.076 0.000 1.090 289 H CA 1.917 57.915 56.048 -0.083 0.000 1.332 289 H CB -0.363 29.360 29.762 -0.065 0.000 1.386 289 H HN 0.714 nan 8.280 nan 0.000 0.516 290 S N 0.321 116.059 115.700 0.064 0.000 2.440 290 S HA -0.171 4.299 4.470 -0.000 0.000 0.240 290 S C 1.910 176.498 174.600 -0.020 0.000 1.014 290 S CA 1.204 59.415 58.200 0.018 0.000 0.980 290 S CB -0.406 62.802 63.200 0.013 0.000 0.775 290 S HN 0.350 nan 8.310 nan 0.000 0.499 291 L N 0.250 121.442 121.223 -0.051 0.000 2.307 291 L HA 0.195 4.535 4.340 -0.000 0.000 0.211 291 L C 2.289 179.088 176.870 -0.118 0.000 1.099 291 L CA 0.221 55.008 54.840 -0.088 0.000 0.816 291 L CB -0.524 41.470 42.059 -0.109 0.000 0.952 291 L HN 0.254 nan 8.230 nan 0.000 0.455 292 L N 0.880 122.011 121.223 -0.154 0.000 2.034 292 L HA -0.220 4.120 4.340 -0.000 0.000 0.217 292 L C -0.125 176.671 176.870 -0.123 0.000 1.077 292 L CA 1.800 56.506 54.840 -0.223 0.000 0.769 292 L CB -1.943 39.939 42.059 -0.295 0.000 0.890 292 L HN 0.292 nan 8.230 nan 0.000 0.435 293 P HA -0.142 nan 4.420 nan 0.000 0.222 293 P C 1.003 178.280 177.300 -0.038 0.000 1.147 293 P CA 1.775 64.856 63.100 -0.032 0.000 0.790 293 P CB 0.109 31.798 31.700 -0.018 0.000 0.780 294 A N -0.655 122.130 122.820 -0.058 0.000 2.147 294 A HA 0.111 4.431 4.320 -0.000 0.000 0.211 294 A C 1.049 178.594 177.584 -0.066 0.000 1.160 294 A CA -0.122 51.879 52.037 -0.059 0.000 0.781 294 A CB -0.786 18.168 19.000 -0.077 0.000 0.842 294 A HN 0.170 nan 8.150 nan 0.000 0.475 295 L N 0.771 121.945 121.223 -0.081 0.000 2.500 295 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 295 L C 0.808 177.660 176.870 -0.030 0.000 1.149 295 L CA -0.122 54.675 54.840 -0.072 0.000 0.897 295 L CB 0.035 42.033 42.059 -0.102 0.000 1.178 295 L HN 0.359 nan 8.230 nan 0.000 0.473 296 C N 2.924 122.231 119.300 0.012 0.000 2.564 296 C HA 0.326 4.786 4.460 -0.000 0.000 0.281 296 C C 0.620 175.652 174.990 0.069 0.000 1.314 296 C CA 0.133 59.186 59.018 0.058 0.000 1.706 296 C CB -0.646 27.146 27.740 0.087 0.000 2.109 296 C HN 0.960 nan 8.230 nan 0.000 0.502 297 D N -1.656 118.840 120.400 0.161 0.000 2.683 297 D HA 0.288 4.928 4.640 -0.000 0.000 0.246 297 D C -1.574 174.876 176.300 0.250 0.000 1.238 297 D CA 0.019 54.164 54.000 0.242 0.000 0.759 297 D CB 1.408 42.421 40.800 0.355 0.000 1.349 297 D HN -0.004 nan 8.370 nan 0.000 0.426 298 S N 1.582 117.480 115.700 0.331 0.000 2.707 298 S HA 0.523 4.993 4.470 -0.000 0.000 0.312 298 S C -0.967 173.869 174.600 0.392 0.000 1.116 298 S CA -0.766 57.618 58.200 0.307 0.000 1.078 298 S CB 0.304 63.758 63.200 0.424 0.000 0.997 298 S HN 0.251 nan 8.310 nan 0.000 0.477 299 K N 3.643 124.191 120.400 0.247 0.000 2.095 299 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 299 K C -0.473 176.209 176.600 0.137 0.000 0.977 299 K CA -0.640 55.773 56.287 0.209 0.000 0.900 299 K CB 1.292 33.901 32.500 0.182 0.000 1.060 299 K HN 0.629 nan 8.250 nan 0.000 0.449 300 I N 3.446 124.062 120.570 0.077 0.000 2.495 300 I HA 0.186 4.356 4.170 -0.000 0.000 0.277 300 I C -0.021 176.133 176.117 0.062 0.000 1.045 300 I CA -0.888 60.409 61.300 -0.005 0.000 1.135 300 I CB 1.123 39.022 38.000 -0.169 0.000 1.241 300 I HN 0.160 nan 8.210 nan 0.000 0.469 301 R N 3.976 124.502 120.500 0.043 0.000 3.206 301 R HA 0.138 4.478 4.340 -0.000 0.000 0.209 301 R C 1.008 177.294 176.300 -0.023 0.000 1.632 301 R CA -0.094 56.042 56.100 0.060 0.000 1.234 301 R CB -0.409 29.979 30.300 0.147 0.000 1.270 301 R HN 0.555 nan 8.270 nan 0.000 0.665 302 S N 1.579 117.309 115.700 0.050 0.000 2.368 302 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 302 S C 1.436 175.997 174.600 -0.064 0.000 1.030 302 S CA 1.080 59.306 58.200 0.044 0.000 0.999 302 S CB 0.107 63.360 63.200 0.089 0.000 0.844 302 S HN 0.486 nan 8.310 nan 0.000 0.459 303 K N 1.488 121.875 120.400 -0.022 0.000 2.365 303 K HA 0.187 4.507 4.320 -0.000 0.000 0.199 303 K C 0.770 177.345 176.600 -0.042 0.000 1.045 303 K CA 0.400 56.673 56.287 -0.023 0.000 0.962 303 K CB -0.179 32.343 32.500 0.038 0.000 0.759 303 K HN 0.339 nan 8.250 nan 0.000 0.469 304 A N 1.870 124.606 122.820 -0.139 0.000 2.520 304 A HA 0.244 4.564 4.320 -0.000 0.000 0.245 304 A C 0.130 177.605 177.584 -0.182 0.000 1.072 304 A CA 0.045 51.861 52.037 -0.368 0.000 0.761 304 A CB 0.051 18.270 19.000 -1.302 0.000 1.004 304 A HN 0.144 nan 8.150 nan 0.000 0.499 305 L N 1.399 122.627 121.223 0.009 0.000 2.491 305 L HA 0.774 5.114 4.340 -0.000 0.000 0.264 305 L C 1.287 178.344 176.870 0.310 0.000 1.053 305 L CA -0.191 54.720 54.840 0.117 0.000 0.858 305 L CB 0.814 42.916 42.059 0.072 0.000 1.519 305 L HN 1.149 nan 8.230 nan 0.000 0.508 306 G N 0.396 109.354 108.800 0.263 0.000 2.255 306 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.239 306 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.239 306 G C -0.144 174.954 174.900 0.329 0.000 1.083 306 G CA 0.287 45.563 45.100 0.294 0.000 0.826 306 G HN 0.759 nan 8.290 nan 0.000 0.493 307 S N -1.322 114.574 115.700 0.326 0.000 2.719 307 S HA 0.387 4.857 4.470 -0.000 0.000 0.272 307 S C -0.260 174.354 174.600 0.023 0.000 0.964 307 S CA 0.669 59.020 58.200 0.252 0.000 0.944 307 S CB -0.008 63.301 63.200 0.182 0.000 1.199 307 S HN 0.947 nan 8.310 nan 0.000 0.461 308 D N 0.959 121.173 120.400 -0.310 0.000 2.370 308 D HA 0.245 4.885 4.640 -0.000 0.000 0.230 308 D C 0.152 176.301 176.300 -0.252 0.000 1.143 308 D CA 0.304 53.948 54.000 -0.594 0.000 0.834 308 D CB -0.315 39.769 40.800 -1.193 0.000 0.944 308 D HN 0.459 nan 8.370 nan 0.000 0.504 309 H N -0.242 118.913 119.070 0.141 0.000 2.865 309 H HA 0.328 4.884 4.556 -0.000 0.000 0.362 309 H C -0.228 175.335 175.328 0.391 0.000 1.114 309 H CA -1.021 55.194 56.048 0.278 0.000 1.208 309 H CB 2.093 32.007 29.762 0.253 0.000 1.727 309 H HN 0.250 nan 8.280 nan 0.000 0.534 310 C N 2.941 122.463 119.300 0.370 0.000 2.349 310 C HA 0.674 5.134 4.460 -0.000 0.000 0.361 310 C C -2.331 172.296 174.990 -0.605 0.000 1.189 310 C CA -2.047 56.897 59.018 -0.123 0.000 2.155 310 C CB 1.948 29.726 27.740 0.064 0.000 2.336 310 C HN 0.508 nan 8.230 nan 0.000 0.540 311 P HA 0.499 nan 4.420 nan 0.000 0.276 311 P C -0.894 176.219 177.300 -0.311 0.000 1.252 311 P CA -0.063 62.429 63.100 -1.013 0.000 0.802 311 P CB 0.980 31.814 31.700 -1.443 0.000 1.035 312 I N -2.537 117.998 120.570 -0.058 0.000 2.582 312 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 312 I C -0.974 175.400 176.117 0.429 0.000 1.066 312 I CA -0.685 60.707 61.300 0.154 0.000 1.053 312 I CB 2.441 40.497 38.000 0.093 0.000 1.241 312 I HN 0.057 nan 8.210 nan 0.000 0.421 313 T N 6.168 120.916 114.554 0.324 0.000 2.863 313 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 313 T C -0.815 173.684 174.700 -0.335 0.000 1.009 313 T CA -0.498 61.638 62.100 0.060 0.000 0.989 313 T CB 2.102 70.896 68.868 -0.124 0.000 1.004 313 T HN 0.533 nan 8.240 nan 0.000 0.455 314 L N 3.008 123.769 121.223 -0.770 0.000 2.333 314 L HA 0.565 4.905 4.340 -0.000 0.000 0.280 314 L C -1.698 174.876 176.870 -0.493 0.000 1.004 314 L CA -0.724 53.604 54.840 -0.854 0.000 0.820 314 L CB 0.921 42.097 42.059 -1.472 0.000 1.247 314 L HN 0.675 nan 8.230 nan 0.000 0.416 315 Y N 5.657 125.837 120.300 -0.200 0.000 2.331 315 Y HA 0.616 5.166 4.550 -0.000 0.000 0.338 315 Y C -0.459 175.360 175.900 -0.135 0.000 0.976 315 Y CA -0.671 57.358 58.100 -0.118 0.000 1.137 315 Y CB 1.402 39.842 38.460 -0.033 0.000 1.172 315 Y HN 0.367 nan 8.280 nan 0.000 0.478 316 L N 3.192 124.424 121.223 0.014 0.000 2.386 316 L HA 0.650 4.990 4.340 -0.000 0.000 0.271 316 L C -0.289 176.547 176.870 -0.056 0.000 0.993 316 L CA -1.178 53.614 54.840 -0.080 0.000 0.819 316 L CB 2.101 44.026 42.059 -0.224 0.000 1.294 316 L HN 0.664 nan 8.230 nan 0.000 0.414 317 A N 5.016 127.805 122.820 -0.053 0.000 3.015 317 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 317 A C -0.003 177.548 177.584 -0.056 0.000 1.572 317 A CA -0.291 51.722 52.037 -0.039 0.000 1.274 317 A CB -0.339 18.648 19.000 -0.022 0.000 1.156 317 A HN 0.605 nan 8.150 nan 0.000 0.562 318 L N 0.000 121.181 121.223 -0.070 0.000 2.949 318 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 318 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 318 L CB 0.000 41.995 42.059 -0.107 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502