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 2p9p_1_D DATA FIRST_RESID 1 DATA SEQUENCE MILLEVNNRI IEETLALKFE NAAAGNKPEA VEVTFADFDG VLYHISNPNG DATA SEQUENCE DKTKVMVSIS LKFYKELQAH GADELLKRVY GSYLVNPESG YNVSLLYDLE DATA SEQUENCE NLPASKDSIV HQAGMLKRNC FASVFEKYFQ FQEEGKEGEN RAVIHYRDDE DATA SEQUENCE TMYVESKKDR VTVVFSTVFK DDDDVVIGKV FMQEFKEGRR ASHTAPQVLF DATA SEQUENCE SHREPPXXXX XXXXXXGDNI GYITFVLFPR HTNASARDNT INLIHTFRDY DATA SEQUENCE LHYHIKCSKA YIHTRMRAKT SDFLKVLNRA RPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.440 176.300 0.234 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.656 32.600 0.093 0.000 1.302 2 I N 2.675 123.399 120.570 0.256 0.000 2.731 2 I HA 0.103 4.273 4.170 0.000 0.000 0.260 2 I C 0.287 176.746 176.117 0.569 0.000 1.138 2 I CA 0.587 62.152 61.300 0.441 0.000 1.461 2 I CB 0.240 38.441 38.000 0.334 0.000 1.128 2 I HN 0.503 nan 8.210 nan 0.000 0.438 3 L N 1.756 123.176 121.223 0.329 0.000 2.322 3 L HA 0.399 4.739 4.340 0.000 0.000 0.279 3 L C -0.422 176.489 176.870 0.068 0.000 1.036 3 L CA -0.565 54.429 54.840 0.256 0.000 0.807 3 L CB 1.773 43.882 42.059 0.084 0.000 1.226 3 L HN 0.030 nan 8.230 nan 0.000 0.433 4 L N 2.557 123.776 121.223 -0.005 0.000 2.380 4 L HA 0.187 4.527 4.340 0.000 0.000 0.273 4 L C 0.477 177.326 176.870 -0.036 0.000 1.138 4 L CA -0.295 54.465 54.840 -0.133 0.000 0.832 4 L CB 0.420 42.343 42.059 -0.226 0.000 1.124 4 L HN 0.602 nan 8.230 nan 0.000 0.454 5 E N 1.736 121.938 120.200 0.004 0.000 2.392 5 E HA 0.059 4.410 4.350 0.000 0.000 0.259 5 E C 0.386 177.038 176.600 0.087 0.000 1.108 5 E CA -0.509 55.920 56.400 0.048 0.000 0.916 5 E CB 1.356 31.090 29.700 0.056 0.000 0.989 5 E HN 0.365 nan 8.360 nan 0.000 0.432 6 V N 0.751 120.731 119.914 0.110 0.000 3.263 6 V HA -0.077 4.043 4.120 0.000 0.000 0.248 6 V C 0.680 176.873 176.094 0.165 0.000 1.145 6 V CA 0.369 62.767 62.300 0.162 0.000 1.107 6 V CB -0.393 31.536 31.823 0.178 0.000 0.797 6 V HN 0.659 nan 8.190 nan 0.000 0.467 7 N N 1.867 120.645 118.700 0.131 0.000 2.525 7 N HA -0.016 4.724 4.740 0.000 0.000 0.271 7 N C -0.486 175.078 175.510 0.091 0.000 1.194 7 N CA -0.038 53.075 53.050 0.104 0.000 0.964 7 N CB 0.666 39.223 38.487 0.117 0.000 1.126 7 N HN 0.265 nan 8.380 nan 0.000 0.452 8 N N 2.002 120.743 118.700 0.068 0.000 2.439 8 N HA 0.106 4.846 4.740 0.000 0.000 0.249 8 N C 0.560 176.064 175.510 -0.010 0.000 1.003 8 N CA -0.291 52.788 53.050 0.049 0.000 0.942 8 N CB 0.722 39.235 38.487 0.044 0.000 1.115 8 N HN 0.521 nan 8.380 nan 0.000 0.505 9 R N 2.901 123.392 120.500 -0.014 0.000 2.127 9 R HA -0.077 4.264 4.340 0.000 0.000 0.238 9 R C 1.673 177.899 176.300 -0.124 0.000 1.134 9 R CA 1.422 57.489 56.100 -0.055 0.000 0.975 9 R CB 0.045 30.320 30.300 -0.043 0.000 0.865 9 R HN 0.643 nan 8.270 nan 0.000 0.447 10 I N 0.311 120.779 120.570 -0.169 0.000 2.286 10 I HA -0.252 3.919 4.170 0.000 0.000 0.245 10 I C 2.211 178.113 176.117 -0.358 0.000 1.104 10 I CA 1.190 62.277 61.300 -0.356 0.000 1.397 10 I CB -0.236 37.349 38.000 -0.692 0.000 1.072 10 I HN 0.108 nan 8.210 nan 0.000 0.417 11 I N 0.757 121.193 120.570 -0.224 0.000 2.127 11 I HA -0.306 3.864 4.170 0.000 0.000 0.241 11 I C 2.506 178.489 176.117 -0.222 0.000 1.075 11 I CA 1.691 62.882 61.300 -0.182 0.000 1.334 11 I CB -0.505 37.400 38.000 -0.158 0.000 1.040 11 I HN 0.278 nan 8.210 nan 0.000 0.405 12 E N 0.625 120.718 120.200 -0.178 0.000 2.058 12 E HA -0.247 4.103 4.350 0.000 0.000 0.194 12 E C 2.111 178.586 176.600 -0.207 0.000 0.997 12 E CA 1.396 57.692 56.400 -0.173 0.000 0.801 12 E CB -0.071 29.574 29.700 -0.091 0.000 0.746 12 E HN 0.535 nan 8.360 nan 0.000 0.450 13 E N -0.144 119.942 120.200 -0.191 0.000 2.158 13 E HA -0.086 4.264 4.350 0.000 0.000 0.191 13 E C 2.072 178.535 176.600 -0.227 0.000 0.982 13 E CA 1.033 57.322 56.400 -0.186 0.000 0.823 13 E CB 0.096 29.704 29.700 -0.153 0.000 0.766 13 E HN 0.154 nan 8.360 nan 0.000 0.468 14 T N 1.814 116.207 114.554 -0.267 0.000 2.614 14 T HA -0.132 4.218 4.350 0.000 0.000 0.263 14 T C 1.966 176.468 174.700 -0.329 0.000 1.055 14 T CA 0.804 62.741 62.100 -0.271 0.000 1.162 14 T CB -0.310 68.389 68.868 -0.283 0.000 0.863 14 T HN 0.087 nan 8.240 nan 0.000 0.414 15 L N 0.771 121.730 121.223 -0.439 0.000 2.043 15 L HA -0.197 4.144 4.340 0.000 0.000 0.212 15 L C 3.058 179.376 176.870 -0.919 0.000 1.075 15 L CA 1.454 55.825 54.840 -0.781 0.000 0.752 15 L CB -0.798 40.720 42.059 -0.902 0.000 0.891 15 L HN 0.294 nan 8.230 nan 0.000 0.432 16 A N -0.133 122.361 122.820 -0.542 0.000 1.908 16 A HA -0.247 4.073 4.320 0.000 0.000 0.218 16 A C 2.178 179.635 177.584 -0.212 0.000 1.181 16 A CA 1.755 53.593 52.037 -0.332 0.000 0.627 16 A CB -0.681 18.205 19.000 -0.190 0.000 0.818 16 A HN 0.334 nan 8.150 nan 0.000 0.445 17 L N -0.460 120.644 121.223 -0.198 0.000 2.046 17 L HA -0.125 4.216 4.340 0.000 0.000 0.208 17 L C 2.155 178.975 176.870 -0.083 0.000 1.077 17 L CA 2.019 56.789 54.840 -0.116 0.000 0.747 17 L CB -0.600 41.391 42.059 -0.113 0.000 0.896 17 L HN 0.176 nan 8.230 nan 0.000 0.432 18 K N -0.556 119.762 120.400 -0.138 0.000 2.009 18 K HA -0.152 4.168 4.320 0.000 0.000 0.210 18 K C 2.133 178.826 176.600 0.154 0.000 1.049 18 K CA 1.507 57.777 56.287 -0.029 0.000 0.929 18 K CB -0.778 31.677 32.500 -0.075 0.000 0.714 18 K HN 0.255 nan 8.250 nan 0.000 0.440 19 F N 1.588 121.506 119.950 -0.054 0.000 2.161 19 F HA -0.139 4.388 4.527 0.000 0.000 0.300 19 F C 2.485 178.268 175.800 -0.029 0.000 1.089 19 F CA 0.859 58.835 58.000 -0.041 0.000 1.282 19 F CB -1.090 37.871 39.000 -0.064 0.000 1.010 19 F HN 0.300 nan 8.300 nan 0.000 0.485 20 E N 0.353 120.644 120.200 0.152 0.000 2.031 20 E HA -0.206 4.144 4.350 0.000 0.000 0.193 20 E C 2.084 178.718 176.600 0.058 0.000 0.994 20 E CA 1.349 57.796 56.400 0.077 0.000 0.800 20 E CB -0.121 29.598 29.700 0.031 0.000 0.752 20 E HN 0.201 nan 8.360 nan 0.000 0.447 21 N N 0.279 119.008 118.700 0.048 0.000 2.223 21 N HA -0.150 4.590 4.740 0.000 0.000 0.185 21 N C 1.635 177.172 175.510 0.045 0.000 1.016 21 N CA 1.087 54.158 53.050 0.035 0.000 0.863 21 N CB -0.211 38.290 38.487 0.023 0.000 0.983 21 N HN 0.271 nan 8.380 nan 0.000 0.429 22 A N 1.242 124.105 122.820 0.072 0.000 1.858 22 A HA -0.012 4.308 4.320 0.000 0.000 0.216 22 A C 2.355 179.961 177.584 0.036 0.000 1.190 22 A CA 1.926 54.000 52.037 0.061 0.000 0.617 22 A CB -0.877 18.175 19.000 0.087 0.000 0.827 22 A HN 0.301 nan 8.150 nan 0.000 0.443 23 A N -0.579 122.263 122.820 0.037 0.000 2.070 23 A HA 0.248 4.568 4.320 0.000 0.000 0.220 23 A C 2.133 179.728 177.584 0.017 0.000 1.159 23 A CA 1.693 53.742 52.037 0.020 0.000 0.656 23 A CB -0.669 18.345 19.000 0.023 0.000 0.800 23 A HN 1.110 nan 8.150 nan 0.000 0.453 24 A N -1.458 121.375 122.820 0.021 0.000 2.251 24 A HA 0.428 4.748 4.320 0.000 0.000 0.209 24 A C 1.656 179.248 177.584 0.012 0.000 1.187 24 A CA 0.975 53.021 52.037 0.015 0.000 0.823 24 A CB -1.039 17.969 19.000 0.014 0.000 0.846 24 A HN 1.809 nan 8.150 nan 0.000 0.486 25 G N 0.063 108.871 108.800 0.014 0.000 2.249 25 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 25 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 25 G C -0.276 174.631 174.900 0.012 0.000 1.036 25 G CA 0.309 45.416 45.100 0.011 0.000 0.824 25 G HN 0.537 nan 8.290 nan 0.000 0.504 26 N N 0.155 118.864 118.700 0.015 0.000 2.495 26 N HA 0.446 5.186 4.740 0.000 0.000 0.280 26 N C 0.310 175.829 175.510 0.014 0.000 1.168 26 N CA -0.564 52.493 53.050 0.013 0.000 0.978 26 N CB 0.625 39.119 38.487 0.012 0.000 1.191 26 N HN -0.002 nan 8.380 nan 0.000 0.497 27 K N 2.390 122.797 120.400 0.011 0.000 2.412 27 K HA 0.147 4.467 4.320 0.000 0.000 0.284 27 K C -2.008 174.599 176.600 0.013 0.000 1.046 27 K CA -1.057 55.237 56.287 0.011 0.000 0.999 27 K CB -0.255 32.249 32.500 0.008 0.000 0.941 27 K HN 0.501 nan 8.250 nan 0.000 0.474 28 P HA 0.034 nan 4.420 nan 0.000 0.266 28 P C -0.359 176.948 177.300 0.012 0.000 1.195 28 P CA 0.037 63.150 63.100 0.020 0.000 0.768 28 P CB 0.835 32.552 31.700 0.028 0.000 0.838 29 E N 0.731 120.936 120.200 0.008 0.000 2.231 29 E HA 0.439 4.789 4.350 0.000 0.000 0.277 29 E C 0.054 176.654 176.600 0.000 0.000 0.999 29 E CA -0.734 55.666 56.400 0.001 0.000 0.827 29 E CB 1.762 31.458 29.700 -0.007 0.000 1.101 29 E HN 0.509 nan 8.360 nan 0.000 0.393 30 A N 2.192 125.012 122.820 0.000 0.000 2.445 30 A HA 0.323 4.644 4.320 0.000 0.000 0.242 30 A C -0.166 177.414 177.584 -0.007 0.000 1.075 30 A CA -0.278 51.759 52.037 0.000 0.000 0.777 30 A CB 0.668 19.671 19.000 0.004 0.000 1.013 30 A HN 0.333 nan 8.150 nan 0.000 0.493 31 V N 1.175 121.082 119.914 -0.012 0.000 2.841 31 V HA 0.763 4.883 4.120 0.000 0.000 0.310 31 V C -1.381 174.704 176.094 -0.014 0.000 1.090 31 V CA -0.403 61.884 62.300 -0.022 0.000 0.930 31 V CB 2.144 33.943 31.823 -0.041 0.000 1.014 31 V HN 1.084 nan 8.190 nan 0.000 0.425 32 E N 4.015 124.218 120.200 0.006 0.000 2.378 32 E HA 0.600 4.950 4.350 0.000 0.000 0.282 32 E C -1.991 174.662 176.600 0.089 0.000 0.910 32 E CA -0.225 56.209 56.400 0.058 0.000 0.816 32 E CB 1.739 31.486 29.700 0.080 0.000 1.359 32 E HN 0.587 nan 8.360 nan 0.000 0.397 33 V N 2.538 122.539 119.914 0.145 0.000 2.623 33 V HA 0.667 4.787 4.120 0.000 0.000 0.304 33 V C -0.315 176.055 176.094 0.459 0.000 1.054 33 V CA -0.864 61.556 62.300 0.200 0.000 0.882 33 V CB 2.069 33.911 31.823 0.031 0.000 1.002 33 V HN 0.630 nan 8.190 nan 0.000 0.424 34 T N 6.004 120.809 114.554 0.419 0.000 2.792 34 T HA 0.846 5.196 4.350 0.000 0.000 0.280 34 T C -0.636 174.375 174.700 0.519 0.000 0.990 34 T CA -0.236 62.115 62.100 0.418 0.000 0.960 34 T CB 0.762 69.750 68.868 0.200 0.000 0.939 34 T HN 0.664 nan 8.240 nan 0.000 0.439 35 F N 0.172 120.214 119.950 0.153 0.000 2.745 35 F HA 0.936 5.463 4.527 0.000 0.000 0.316 35 F C -0.610 175.296 175.800 0.177 0.000 1.155 35 F CA -1.770 56.310 58.000 0.133 0.000 0.937 35 F CB 0.891 39.956 39.000 0.107 0.000 1.361 35 F HN 0.642 nan 8.300 nan 0.000 0.472 36 A N 0.093 123.038 122.820 0.209 0.000 2.387 36 A HA 0.774 5.095 4.320 0.000 0.000 0.298 36 A C -1.778 175.841 177.584 0.059 0.000 1.165 36 A CA -0.461 51.589 52.037 0.023 0.000 0.814 36 A CB 1.795 20.793 19.000 -0.004 0.000 1.357 36 A HN 0.853 nan 8.150 nan 0.000 0.443 37 D N -1.410 118.934 120.400 -0.093 0.000 2.652 37 D HA 0.544 5.184 4.640 0.000 0.000 0.285 37 D C -0.838 175.369 176.300 -0.156 0.000 1.173 37 D CA -0.358 53.561 54.000 -0.135 0.000 0.981 37 D CB 1.193 42.010 40.800 0.028 0.000 1.440 37 D HN 0.283 nan 8.370 nan 0.000 0.485 38 F N 0.766 120.770 119.950 0.090 0.000 2.532 38 F HA 0.056 4.584 4.527 0.000 0.000 0.323 38 F C 1.290 177.159 175.800 0.115 0.000 1.234 38 F CA 0.205 58.245 58.000 0.067 0.000 1.323 38 F CB 0.245 39.258 39.000 0.021 0.000 1.183 38 F HN 0.255 nan 8.300 nan 0.000 0.589 39 D N 0.564 121.168 120.400 0.339 0.000 2.699 39 D HA -0.159 4.481 4.640 0.000 0.000 0.239 39 D C 0.786 177.255 176.300 0.282 0.000 1.136 39 D CA 1.183 55.374 54.000 0.320 0.000 0.668 39 D CB -1.751 39.322 40.800 0.455 0.000 1.060 39 D HN 1.099 nan 8.370 nan 0.000 0.429 40 G N -0.968 107.932 108.800 0.167 0.000 2.366 40 G HA2 -0.240 3.720 3.960 0.000 0.000 0.299 40 G HA3 -0.240 3.720 3.960 0.000 0.000 0.299 40 G C 0.346 175.268 174.900 0.037 0.000 1.020 40 G CA 0.313 45.468 45.100 0.092 0.000 1.026 40 G HN 0.581 nan 8.290 nan 0.000 0.512 41 V N 0.873 120.775 119.914 -0.019 0.000 2.481 41 V HA 0.670 4.790 4.120 0.000 0.000 0.286 41 V C 0.312 176.214 176.094 -0.320 0.000 1.042 41 V CA -0.790 61.393 62.300 -0.194 0.000 0.928 41 V CB 1.681 33.358 31.823 -0.245 0.000 0.986 41 V HN 0.533 nan 8.190 nan 0.000 0.462 42 L N 6.581 127.577 121.223 -0.379 0.000 2.349 42 L HA 0.609 4.949 4.340 0.000 0.000 0.278 42 L C -1.169 175.529 176.870 -0.288 0.000 0.996 42 L CA -0.327 54.341 54.840 -0.286 0.000 0.825 42 L CB 1.223 43.175 42.059 -0.179 0.000 1.243 42 L HN 0.551 nan 8.230 nan 0.000 0.412 43 Y N 3.607 123.732 120.300 -0.292 0.000 2.567 43 Y HA 0.582 5.133 4.550 0.000 0.000 0.333 43 Y C -0.232 175.482 175.900 -0.310 0.000 1.106 43 Y CA -0.596 57.203 58.100 -0.503 0.000 1.157 43 Y CB 1.746 39.339 38.460 -1.446 0.000 1.277 43 Y HN 0.616 nan 8.280 nan 0.000 0.490 44 H N 2.271 121.207 119.070 -0.223 0.000 3.179 44 H HA 0.423 4.980 4.556 0.000 0.000 0.331 44 H C -1.905 173.368 175.328 -0.092 0.000 1.013 44 H CA -0.436 55.519 56.048 -0.156 0.000 1.430 44 H CB 0.907 30.427 29.762 -0.404 0.000 1.895 44 H HN 0.622 nan 8.280 nan 0.000 0.468 45 I N 4.352 124.870 120.570 -0.086 0.000 2.460 45 I HA 0.353 4.523 4.170 0.000 0.000 0.298 45 I C -0.114 175.793 176.117 -0.350 0.000 0.989 45 I CA -0.316 60.882 61.300 -0.169 0.000 1.173 45 I CB 1.809 39.821 38.000 0.020 0.000 1.338 45 I HN 0.653 nan 8.210 nan 0.000 0.456 46 S N 3.357 118.860 115.700 -0.329 0.000 2.655 46 S HA 0.397 4.867 4.470 0.000 0.000 0.266 46 S C -1.317 173.207 174.600 -0.126 0.000 1.149 46 S CA -1.229 56.824 58.200 -0.245 0.000 0.818 46 S CB 1.303 64.274 63.200 -0.381 0.000 1.130 46 S HN 0.585 nan 8.310 nan 0.000 0.476 47 N N 2.470 121.130 118.700 -0.068 0.000 2.457 47 N HA 0.459 5.199 4.740 0.000 0.000 0.250 47 N C -2.821 172.673 175.510 -0.026 0.000 0.982 47 N CA -1.498 51.534 53.050 -0.030 0.000 0.941 47 N CB 1.257 39.740 38.487 -0.008 0.000 1.120 47 N HN 0.466 nan 8.380 nan 0.000 0.505 48 P HA 0.075 nan 4.420 nan 0.000 0.271 48 P C -0.463 176.834 177.300 -0.005 0.000 1.233 48 P CA 0.237 63.325 63.100 -0.019 0.000 0.764 48 P CB 0.610 32.294 31.700 -0.026 0.000 0.825 49 N N 2.828 121.530 118.700 0.003 0.000 2.782 49 N HA -0.192 4.549 4.740 0.000 0.000 0.251 49 N C 0.960 176.474 175.510 0.007 0.000 1.101 49 N CA 1.796 54.849 53.050 0.006 0.000 0.764 49 N CB -1.630 36.859 38.487 0.003 0.000 1.122 49 N HN 0.836 nan 8.380 nan 0.000 0.561 50 G N -0.509 108.296 108.800 0.007 0.000 2.155 50 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 50 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 50 G C -0.324 174.580 174.900 0.007 0.000 0.983 50 G CA 0.289 45.394 45.100 0.008 0.000 0.676 50 G HN 0.625 nan 8.290 nan 0.000 0.528 51 D N 0.668 121.072 120.400 0.006 0.000 2.435 51 D HA 0.296 4.936 4.640 0.000 0.000 0.230 51 D C 1.629 177.936 176.300 0.013 0.000 1.215 51 D CA -0.301 53.704 54.000 0.009 0.000 0.947 51 D CB 0.164 40.968 40.800 0.007 0.000 1.048 51 D HN 0.402 nan 8.370 nan 0.000 0.512 52 K N 0.970 121.379 120.400 0.014 0.000 2.442 52 K HA -0.091 4.229 4.320 0.000 0.000 0.198 52 K C 1.562 178.180 176.600 0.031 0.000 1.044 52 K CA 1.100 57.398 56.287 0.018 0.000 0.948 52 K CB 0.036 32.545 32.500 0.015 0.000 0.762 52 K HN 0.438 nan 8.250 nan 0.000 0.472 53 T N -1.681 112.892 114.554 0.031 0.000 3.148 53 T HA 0.096 4.446 4.350 0.000 0.000 0.253 53 T C 0.309 175.044 174.700 0.058 0.000 1.134 53 T CA 0.070 62.195 62.100 0.042 0.000 1.051 53 T CB 0.106 68.992 68.868 0.030 0.000 0.959 53 T HN -0.177 nan 8.240 nan 0.000 0.525 54 K N 1.206 121.637 120.400 0.052 0.000 2.376 54 K HA 0.677 4.998 4.320 0.000 0.000 0.257 54 K C -1.407 175.233 176.600 0.066 0.000 0.939 54 K CA -0.689 55.635 56.287 0.061 0.000 0.809 54 K CB 2.428 34.945 32.500 0.029 0.000 1.121 54 K HN 0.003 nan 8.250 nan 0.000 0.425 55 V N 3.888 123.874 119.914 0.120 0.000 2.444 55 V HA 0.478 4.598 4.120 0.000 0.000 0.294 55 V C -0.473 175.686 176.094 0.109 0.000 1.022 55 V CA -0.803 61.561 62.300 0.106 0.000 0.850 55 V CB 1.516 33.428 31.823 0.149 0.000 0.992 55 V HN 0.767 nan 8.190 nan 0.000 0.426 56 M N 5.434 125.035 119.600 0.001 0.000 2.404 56 M HA 0.728 5.208 4.480 0.000 0.000 0.338 56 M C -1.453 174.801 176.300 -0.076 0.000 1.150 56 M CA -0.467 54.806 55.300 -0.046 0.000 1.016 56 M CB 1.758 34.291 32.600 -0.112 0.000 1.672 56 M HN 0.462 nan 8.290 nan 0.000 0.448 57 V N 3.313 123.197 119.914 -0.049 0.000 2.487 57 V HA 0.577 4.698 4.120 0.000 0.000 0.298 57 V C -0.620 175.401 176.094 -0.121 0.000 1.028 57 V CA -0.592 61.673 62.300 -0.058 0.000 0.860 57 V CB 1.601 33.444 31.823 0.033 0.000 0.991 57 V HN 0.925 nan 8.190 nan 0.000 0.427 58 S N 4.731 120.329 115.700 -0.170 0.000 2.526 58 S HA 0.752 5.222 4.470 0.000 0.000 0.293 58 S C -0.699 173.908 174.600 0.011 0.000 1.092 58 S CA -0.479 57.605 58.200 -0.194 0.000 0.980 58 S CB 2.094 64.954 63.200 -0.567 0.000 1.048 58 S HN 0.714 nan 8.310 nan 0.000 0.483 59 I N 1.720 122.343 120.570 0.089 0.000 2.608 59 I HA 0.630 4.800 4.170 0.000 0.000 0.295 59 I C -0.888 175.246 176.117 0.029 0.000 1.049 59 I CA -0.275 61.070 61.300 0.076 0.000 1.063 59 I CB 1.939 39.956 38.000 0.027 0.000 1.248 59 I HN 0.609 nan 8.210 nan 0.000 0.424 60 S N 7.369 123.006 115.700 -0.106 0.000 2.659 60 S HA 0.688 5.158 4.470 0.000 0.000 0.312 60 S C -1.278 173.123 174.600 -0.332 0.000 1.114 60 S CA -0.508 57.524 58.200 -0.279 0.000 1.063 60 S CB 0.712 63.608 63.200 -0.507 0.000 0.996 60 S HN 0.448 nan 8.310 nan 0.000 0.478 61 L N 5.956 126.949 121.223 -0.384 0.000 2.343 61 L HA 0.532 4.872 4.340 0.000 0.000 0.278 61 L C 1.114 177.704 176.870 -0.466 0.000 0.996 61 L CA -0.360 54.161 54.840 -0.530 0.000 0.831 61 L CB 1.644 43.181 42.059 -0.871 0.000 1.232 61 L HN 0.617 nan 8.230 nan 0.000 0.413 62 K N 2.484 122.716 120.400 -0.279 0.000 2.218 62 K HA -0.147 4.174 4.320 0.000 0.000 0.205 62 K C 0.666 177.240 176.600 -0.042 0.000 1.046 62 K CA 1.661 57.885 56.287 -0.104 0.000 0.933 62 K CB -0.243 32.270 32.500 0.023 0.000 0.728 62 K HN 0.609 nan 8.250 nan 0.000 0.454 63 F N -2.421 117.535 119.950 0.010 0.000 2.925 63 F HA 0.252 4.779 4.527 0.000 0.000 0.302 63 F C 1.127 176.920 175.800 -0.011 0.000 1.189 63 F CA -1.151 56.849 58.000 0.001 0.000 1.346 63 F CB -0.499 38.514 39.000 0.022 0.000 0.954 63 F HN -0.162 nan 8.300 nan 0.000 0.506 64 Y N 1.706 121.798 120.300 -0.348 0.000 2.286 64 Y HA -0.010 4.540 4.550 0.000 0.000 0.293 64 Y C 2.098 177.921 175.900 -0.129 0.000 1.124 64 Y CA 1.400 59.327 58.100 -0.289 0.000 1.178 64 Y CB 0.043 38.328 38.460 -0.290 0.000 1.010 64 Y HN -0.036 nan 8.280 nan 0.000 0.536 65 K N 0.812 121.138 120.400 -0.124 0.000 2.074 65 K HA -0.234 4.086 4.320 0.000 0.000 0.209 65 K C 1.817 178.293 176.600 -0.206 0.000 1.048 65 K CA 1.979 58.171 56.287 -0.158 0.000 0.926 65 K CB -0.452 32.010 32.500 -0.063 0.000 0.713 65 K HN 0.571 nan 8.250 nan 0.000 0.444 66 E N 0.780 120.913 120.200 -0.111 0.000 2.038 66 E HA -0.144 4.206 4.350 0.000 0.000 0.195 66 E C 2.156 178.710 176.600 -0.077 0.000 1.000 66 E CA 1.059 57.436 56.400 -0.038 0.000 0.803 66 E CB -0.226 29.530 29.700 0.093 0.000 0.750 66 E HN 0.209 nan 8.360 nan 0.000 0.448 67 L N 0.753 121.870 121.223 -0.177 0.000 2.265 67 L HA -0.199 4.141 4.340 0.000 0.000 0.215 67 L C 2.647 179.332 176.870 -0.310 0.000 1.117 67 L CA 0.957 55.666 54.840 -0.219 0.000 0.782 67 L CB -0.381 41.486 42.059 -0.320 0.000 0.914 67 L HN 0.213 nan 8.230 nan 0.000 0.441 68 Q N 0.390 119.894 119.800 -0.492 0.000 2.378 68 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 68 Q C 1.951 177.800 176.000 -0.253 0.000 0.954 68 Q CA 0.971 56.523 55.803 -0.417 0.000 0.901 68 Q CB 0.148 28.589 28.738 -0.495 0.000 0.981 68 Q HN 0.486 nan 8.270 nan 0.000 0.483 69 A N -0.680 121.968 122.820 -0.285 0.000 2.251 69 A HA 0.007 4.327 4.320 0.000 0.000 0.209 69 A C 0.188 177.449 177.584 -0.539 0.000 1.187 69 A CA 0.109 51.922 52.037 -0.373 0.000 0.823 69 A CB 0.108 18.852 19.000 -0.428 0.000 0.846 69 A HN 0.388 nan 8.150 nan 0.000 0.486 70 H N -1.404 117.614 119.070 -0.086 0.000 2.651 70 H HA 0.320 4.876 4.556 0.000 0.000 0.241 70 H C 1.252 176.527 175.328 -0.090 0.000 1.225 70 H CA 0.246 56.258 56.048 -0.060 0.000 0.942 70 H CB 0.174 29.916 29.762 -0.034 0.000 1.996 70 H HN 0.523 nan 8.280 nan 0.000 0.600 71 G N 0.623 109.412 108.800 -0.018 0.000 2.175 71 G HA2 -0.376 3.584 3.960 0.000 0.000 0.244 71 G HA3 -0.376 3.584 3.960 0.000 0.000 0.244 71 G C 1.541 176.427 174.900 -0.023 0.000 0.982 71 G CA 0.459 45.544 45.100 -0.025 0.000 0.641 71 G HN 0.564 nan 8.290 nan 0.000 0.527 72 A N 0.884 123.672 122.820 -0.054 0.000 1.870 72 A HA -0.171 4.149 4.320 0.000 0.000 0.219 72 A C 2.066 179.680 177.584 0.050 0.000 1.224 72 A CA 2.675 54.690 52.037 -0.036 0.000 0.650 72 A CB -0.660 18.221 19.000 -0.198 0.000 0.836 72 A HN 0.480 nan 8.150 nan 0.000 0.454 73 D N -0.509 119.918 120.400 0.044 0.000 2.084 73 D HA -0.127 4.513 4.640 0.000 0.000 0.194 73 D C 1.904 178.244 176.300 0.067 0.000 0.990 73 D CA 1.722 55.771 54.000 0.082 0.000 0.826 73 D CB -0.641 40.194 40.800 0.059 0.000 0.971 73 D HN 0.582 nan 8.370 nan 0.000 0.453 74 E N 0.794 121.016 120.200 0.037 0.000 2.097 74 E HA -0.146 4.204 4.350 0.000 0.000 0.196 74 E C 2.179 178.805 176.600 0.044 0.000 1.000 74 E CA 0.325 56.744 56.400 0.032 0.000 0.804 74 E CB -0.398 29.309 29.700 0.012 0.000 0.740 74 E HN 0.247 nan 8.360 nan 0.000 0.454 75 L N 0.075 121.325 121.223 0.046 0.000 2.005 75 L HA -0.158 4.182 4.340 0.000 0.000 0.207 75 L C 2.113 179.037 176.870 0.090 0.000 1.072 75 L CA 1.172 56.044 54.840 0.053 0.000 0.744 75 L CB -0.173 41.915 42.059 0.048 0.000 0.895 75 L HN 0.165 nan 8.230 nan 0.000 0.433 76 L N -0.114 121.195 121.223 0.143 0.000 2.043 76 L HA -0.298 4.043 4.340 0.000 0.000 0.212 76 L C 2.683 179.703 176.870 0.251 0.000 1.075 76 L CA 1.502 56.494 54.840 0.255 0.000 0.752 76 L CB -0.617 41.586 42.059 0.240 0.000 0.891 76 L HN 0.263 nan 8.230 nan 0.000 0.432 77 K N 0.487 120.979 120.400 0.153 0.000 2.057 77 K HA -0.163 4.158 4.320 0.000 0.000 0.207 77 K C 2.149 178.806 176.600 0.095 0.000 1.049 77 K CA 1.489 57.849 56.287 0.121 0.000 0.931 77 K CB -0.119 32.425 32.500 0.073 0.000 0.714 77 K HN 0.106 nan 8.250 nan 0.000 0.440 78 R N -0.534 120.004 120.500 0.063 0.000 2.081 78 R HA -0.081 4.260 4.340 0.000 0.000 0.235 78 R C 2.182 178.488 176.300 0.009 0.000 1.131 78 R CA 1.439 57.559 56.100 0.033 0.000 0.960 78 R CB -0.419 29.894 30.300 0.022 0.000 0.856 78 R HN 0.009 nan 8.270 nan 0.000 0.436 79 V N -0.265 119.634 119.914 -0.026 0.000 2.221 79 V HA -0.247 3.873 4.120 0.000 0.000 0.242 79 V C 1.851 177.815 176.094 -0.216 0.000 1.041 79 V CA 1.762 63.946 62.300 -0.194 0.000 0.995 79 V CB -0.596 30.983 31.823 -0.407 0.000 0.635 79 V HN 0.250 nan 8.190 nan 0.000 0.448 80 Y N 0.494 120.867 120.300 0.122 0.000 2.286 80 Y HA 0.302 4.852 4.550 0.000 0.000 0.293 80 Y C 1.970 178.002 175.900 0.219 0.000 1.124 80 Y CA 0.933 59.153 58.100 0.199 0.000 1.178 80 Y CB -0.762 37.793 38.460 0.159 0.000 1.010 80 Y HN 0.435 nan 8.280 nan 0.000 0.536 81 G N 0.633 109.575 108.800 0.237 0.000 2.591 81 G HA2 -0.440 3.520 3.960 0.000 0.000 0.298 81 G HA3 -0.440 3.520 3.960 0.000 0.000 0.298 81 G C 1.362 176.282 174.900 0.034 0.000 1.195 81 G CA 1.126 46.288 45.100 0.104 0.000 0.989 81 G HN 0.609 nan 8.290 nan 0.000 0.551 82 S N -0.412 115.225 115.700 -0.106 0.000 2.493 82 S HA -0.064 4.407 4.470 0.000 0.000 0.243 82 S C 1.864 176.314 174.600 -0.250 0.000 0.991 82 S CA 2.175 60.254 58.200 -0.202 0.000 0.957 82 S CB -0.409 62.616 63.200 -0.292 0.000 0.756 82 S HN 0.661 nan 8.310 nan 0.000 0.521 83 Y N 1.174 121.456 120.300 -0.030 0.000 2.314 83 Y HA 0.270 4.820 4.550 0.000 0.000 0.293 83 Y C 1.414 177.213 175.900 -0.169 0.000 1.129 83 Y CA -0.119 57.889 58.100 -0.152 0.000 1.201 83 Y CB -0.182 38.196 38.460 -0.136 0.000 0.999 83 Y HN 0.220 nan 8.280 nan 0.000 0.541 84 L N 1.467 122.729 121.223 0.064 0.000 2.490 84 L HA 0.153 4.493 4.340 0.000 0.000 0.274 84 L C -0.070 176.774 176.870 -0.043 0.000 1.201 84 L CA -0.092 54.743 54.840 -0.007 0.000 0.869 84 L CB 0.469 42.558 42.059 0.050 0.000 1.123 84 L HN -0.007 nan 8.230 nan 0.000 0.484 85 V N 0.659 120.535 119.914 -0.063 0.000 3.202 85 V HA 0.488 4.609 4.120 0.000 0.000 0.306 85 V C -0.508 175.556 176.094 -0.049 0.000 1.283 85 V CA -1.376 60.890 62.300 -0.056 0.000 1.065 85 V CB 1.836 33.618 31.823 -0.068 0.000 1.079 85 V HN 0.648 nan 8.190 nan 0.000 0.448 86 N N 2.998 121.675 118.700 -0.038 0.000 2.412 86 N HA 0.247 4.987 4.740 0.000 0.000 0.258 86 N C -2.395 173.093 175.510 -0.037 0.000 1.236 86 N CA -0.638 52.393 53.050 -0.031 0.000 0.882 86 N CB 0.147 38.621 38.487 -0.021 0.000 1.066 86 N HN 0.722 nan 8.380 nan 0.000 0.465 87 P HA -0.037 nan 4.420 nan 0.000 0.264 87 P C -0.087 177.214 177.300 0.001 0.000 1.193 87 P CA 0.021 63.099 63.100 -0.037 0.000 0.763 87 P CB 0.594 32.259 31.700 -0.059 0.000 0.810 88 E N 2.750 122.960 120.200 0.017 0.000 2.384 88 E HA 0.044 4.394 4.350 0.000 0.000 0.266 88 E C -0.167 176.533 176.600 0.167 0.000 1.012 88 E CA -0.497 55.939 56.400 0.059 0.000 0.901 88 E CB 0.351 30.050 29.700 -0.002 0.000 0.967 88 E HN 0.317 nan 8.360 nan 0.000 0.435 89 S N 3.043 118.812 115.700 0.115 0.000 2.885 89 S HA 0.101 4.571 4.470 0.000 0.000 0.334 89 S C 0.990 175.672 174.600 0.137 0.000 1.224 89 S CA 1.230 59.483 58.200 0.089 0.000 1.080 89 S CB -0.686 62.546 63.200 0.053 0.000 0.801 89 S HN 0.969 nan 8.310 nan 0.000 0.510 90 G N 3.555 112.354 108.800 -0.003 0.000 2.176 90 G HA2 -0.201 3.759 3.960 0.000 0.000 0.232 90 G HA3 -0.201 3.759 3.960 0.000 0.000 0.232 90 G C -0.306 174.237 174.900 -0.596 0.000 0.986 90 G CA 0.230 45.186 45.100 -0.240 0.000 0.643 90 G HN 0.716 nan 8.290 nan 0.000 0.522 91 Y N -0.933 119.301 120.300 -0.111 0.000 2.605 91 Y HA 0.587 5.137 4.550 0.000 0.000 0.343 91 Y C 0.934 176.702 175.900 -0.220 0.000 1.036 91 Y CA -0.780 57.224 58.100 -0.160 0.000 1.065 91 Y CB 1.257 39.645 38.460 -0.119 0.000 1.288 91 Y HN -0.027 nan 8.280 nan 0.000 0.481 92 N N -0.558 118.009 118.700 -0.221 0.000 2.432 92 N HA 0.175 4.915 4.740 0.000 0.000 0.174 92 N C -0.916 174.318 175.510 -0.461 0.000 1.037 92 N CA 0.498 53.253 53.050 -0.491 0.000 0.892 92 N CB 0.728 38.564 38.487 -1.086 0.000 1.049 92 N HN 0.209 nan 8.380 nan 0.000 0.442 93 V N -0.174 119.541 119.914 -0.332 0.000 2.876 93 V HA 0.598 4.718 4.120 0.000 0.000 0.312 93 V C -0.779 175.226 176.094 -0.149 0.000 1.085 93 V CA -0.804 61.358 62.300 -0.230 0.000 0.945 93 V CB 2.100 33.785 31.823 -0.230 0.000 1.017 93 V HN -0.098 nan 8.190 nan 0.000 0.428 94 S N 3.898 119.511 115.700 -0.144 0.000 2.619 94 S HA 0.685 5.155 4.470 0.000 0.000 0.280 94 S C -0.860 173.636 174.600 -0.172 0.000 1.150 94 S CA -0.514 57.600 58.200 -0.143 0.000 0.978 94 S CB 1.268 64.399 63.200 -0.114 0.000 1.041 94 S HN 0.528 nan 8.310 nan 0.000 0.485 95 L N 3.168 124.275 121.223 -0.193 0.000 2.322 95 L HA 0.686 5.026 4.340 0.000 0.000 0.279 95 L C -0.914 175.800 176.870 -0.261 0.000 1.036 95 L CA -0.961 53.722 54.840 -0.261 0.000 0.807 95 L CB 1.240 43.158 42.059 -0.235 0.000 1.226 95 L HN 0.437 nan 8.230 nan 0.000 0.433 96 L N 3.129 124.123 121.223 -0.382 0.000 2.439 96 L HA 0.482 4.822 4.340 0.000 0.000 0.270 96 L C -1.476 175.170 176.870 -0.374 0.000 0.972 96 L CA -0.048 54.636 54.840 -0.261 0.000 0.836 96 L CB 1.369 43.354 42.059 -0.122 0.000 1.255 96 L HN 0.247 nan 8.230 nan 0.000 0.404 97 Y N 2.754 123.160 120.300 0.177 0.000 2.360 97 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 97 Y C 0.044 176.031 175.900 0.145 0.000 1.039 97 Y CA -0.571 57.668 58.100 0.231 0.000 1.109 97 Y CB 1.508 40.157 38.460 0.316 0.000 1.201 97 Y HN 0.513 nan 8.280 nan 0.000 0.458 98 D N 3.761 124.279 120.400 0.195 0.000 2.359 98 D HA 0.156 4.797 4.640 0.000 0.000 0.230 98 D C 0.723 177.073 176.300 0.084 0.000 1.118 98 D CA -0.032 54.032 54.000 0.105 0.000 0.844 98 D CB 1.185 42.012 40.800 0.046 0.000 1.059 98 D HN 0.704 nan 8.370 nan 0.000 0.493 99 L N 2.854 124.136 121.223 0.098 0.000 2.349 99 L HA -0.129 4.211 4.340 0.000 0.000 0.220 99 L C 1.263 178.144 176.870 0.019 0.000 1.130 99 L CA 1.079 55.962 54.840 0.072 0.000 0.791 99 L CB -0.084 42.036 42.059 0.102 0.000 0.918 99 L HN 0.432 nan 8.230 nan 0.000 0.444 100 E N -0.426 119.784 120.200 0.016 0.000 2.423 100 E HA 0.056 4.406 4.350 0.000 0.000 0.198 100 E C -0.178 176.417 176.600 -0.009 0.000 1.038 100 E CA -0.101 56.300 56.400 0.002 0.000 1.011 100 E CB 0.189 29.892 29.700 0.006 0.000 1.118 100 E HN 0.195 nan 8.360 nan 0.000 0.451 101 N N 0.777 119.467 118.700 -0.017 0.000 2.658 101 N HA 0.123 4.863 4.740 0.000 0.000 0.238 101 N C -1.443 174.054 175.510 -0.022 0.000 1.495 101 N CA 0.013 53.053 53.050 -0.017 0.000 0.883 101 N CB 0.239 38.720 38.487 -0.010 0.000 1.463 101 N HN -0.036 nan 8.380 nan 0.000 0.531 102 L N 0.430 121.605 121.223 -0.079 0.000 2.387 102 L HA 0.754 5.094 4.340 0.000 0.000 0.266 102 L C -1.319 175.514 176.870 -0.062 0.000 1.059 102 L CA -1.634 53.125 54.840 -0.134 0.000 0.801 102 L CB 0.485 42.313 42.059 -0.386 0.000 1.223 102 L HN 0.188 nan 8.230 nan 0.000 0.456 103 P HA 0.176 nan 4.420 nan 0.000 0.279 103 P C 0.010 177.301 177.300 -0.014 0.000 1.282 103 P CA -0.460 62.644 63.100 0.008 0.000 0.788 103 P CB 0.929 32.663 31.700 0.057 0.000 1.139 104 A N 0.047 122.869 122.820 0.003 0.000 1.929 104 A HA -0.019 4.301 4.320 0.000 0.000 0.216 104 A C 1.538 179.125 177.584 0.005 0.000 1.176 104 A CA 1.311 53.349 52.037 0.001 0.000 0.628 104 A CB -0.797 18.207 19.000 0.006 0.000 0.816 104 A HN 0.532 nan 8.150 nan 0.000 0.444 105 S N -0.538 115.170 115.700 0.014 0.000 2.528 105 S HA 0.382 4.852 4.470 0.000 0.000 0.303 105 S C 0.497 175.114 174.600 0.028 0.000 1.123 105 S CA -0.641 57.572 58.200 0.021 0.000 1.138 105 S CB 0.337 63.552 63.200 0.025 0.000 0.984 105 S HN 0.396 nan 8.310 nan 0.000 0.474 106 K N 2.399 122.817 120.400 0.030 0.000 2.365 106 K HA -0.017 4.303 4.320 0.000 0.000 0.199 106 K C 0.731 177.390 176.600 0.098 0.000 1.045 106 K CA 0.790 57.110 56.287 0.055 0.000 0.962 106 K CB 0.075 32.633 32.500 0.097 0.000 0.759 106 K HN 0.467 nan 8.250 nan 0.000 0.469 107 D N 0.098 120.539 120.400 0.068 0.000 2.310 107 D HA -0.055 4.585 4.640 0.000 0.000 0.212 107 D C 1.428 177.773 176.300 0.075 0.000 0.965 107 D CA 0.844 54.880 54.000 0.061 0.000 0.879 107 D CB 0.182 41.001 40.800 0.031 0.000 0.921 107 D HN 0.035 nan 8.370 nan 0.000 0.510 108 S N 0.011 115.754 115.700 0.072 0.000 2.377 108 S HA -0.054 4.416 4.470 0.000 0.000 0.223 108 S C 2.208 176.862 174.600 0.089 0.000 1.030 108 S CA 0.552 58.805 58.200 0.089 0.000 0.970 108 S CB -0.214 63.029 63.200 0.072 0.000 0.830 108 S HN 0.478 nan 8.310 nan 0.000 0.473 109 I N 0.077 120.681 120.570 0.057 0.000 2.353 109 I HA -0.030 4.140 4.170 0.000 0.000 0.248 109 I C 2.045 178.163 176.117 0.001 0.000 1.119 109 I CA 0.805 62.110 61.300 0.008 0.000 1.417 109 I CB -0.771 37.176 38.000 -0.088 0.000 1.078 109 I HN 0.023 nan 8.210 nan 0.000 0.421 110 V N 1.940 121.869 119.914 0.026 0.000 2.233 110 V HA -0.348 3.772 4.120 0.000 0.000 0.247 110 V C 2.807 178.910 176.094 0.015 0.000 1.050 110 V CA 2.708 64.987 62.300 -0.035 0.000 1.010 110 V CB -1.214 30.599 31.823 -0.016 0.000 0.637 110 V HN 0.618 nan 8.190 nan 0.000 0.444 111 H N 0.087 119.147 119.070 -0.018 0.000 2.353 111 H HA -0.189 4.367 4.556 0.000 0.000 0.298 111 H C 2.281 177.627 175.328 0.029 0.000 1.103 111 H CA 2.095 58.143 56.048 0.000 0.000 1.293 111 H CB -0.091 29.675 29.762 0.005 0.000 1.372 111 H HN 0.330 nan 8.280 nan 0.000 0.501 112 Q N 0.018 119.758 119.800 -0.100 0.000 2.119 112 Q HA -0.009 4.332 4.340 0.000 0.000 0.201 112 Q C 2.579 178.646 176.000 0.113 0.000 0.972 112 Q CA 1.167 56.902 55.803 -0.112 0.000 0.847 112 Q CB -0.655 28.027 28.738 -0.093 0.000 0.903 112 Q HN 0.640 nan 8.270 nan 0.000 0.433 113 A N 0.774 123.676 122.820 0.136 0.000 1.877 113 A HA -0.073 4.248 4.320 0.000 0.000 0.216 113 A C 2.330 179.945 177.584 0.052 0.000 1.186 113 A CA 1.708 53.837 52.037 0.155 0.000 0.620 113 A CB -1.180 17.810 19.000 -0.017 0.000 0.822 113 A HN 0.439 nan 8.150 nan 0.000 0.443 114 G N -1.269 107.518 108.800 -0.023 0.000 2.527 114 G HA2 -0.128 3.832 3.960 0.000 0.000 0.219 114 G HA3 -0.128 3.832 3.960 0.000 0.000 0.219 114 G C 1.195 176.100 174.900 0.008 0.000 1.117 114 G CA 1.020 46.101 45.100 -0.031 0.000 0.759 114 G HN 0.490 nan 8.290 nan 0.000 0.556 115 M N 0.078 119.687 119.600 0.015 0.000 2.484 115 M HA 0.360 4.840 4.480 0.000 0.000 0.307 115 M C 1.751 178.162 176.300 0.184 0.000 1.149 115 M CA -0.251 55.087 55.300 0.063 0.000 0.972 115 M CB 0.436 33.000 32.600 -0.061 0.000 1.400 115 M HN 0.145 nan 8.290 nan 0.000 0.508 116 L N 1.108 122.465 121.223 0.223 0.000 1.997 116 L HA -0.315 4.025 4.340 0.000 0.000 0.216 116 L C 2.457 179.482 176.870 0.258 0.000 1.074 116 L CA 1.979 56.967 54.840 0.246 0.000 0.763 116 L CB -0.288 41.855 42.059 0.139 0.000 0.890 116 L HN 0.380 nan 8.230 nan 0.000 0.434 117 K N -0.482 120.105 120.400 0.310 0.000 2.063 117 K HA -0.265 4.055 4.320 0.000 0.000 0.208 117 K C 2.386 179.212 176.600 0.378 0.000 1.048 117 K CA 1.352 57.846 56.287 0.344 0.000 0.928 117 K CB -0.232 32.514 32.500 0.410 0.000 0.713 117 K HN 0.206 nan 8.250 nan 0.000 0.442 118 R N 1.090 121.761 120.500 0.284 0.000 2.081 118 R HA -0.111 4.229 4.340 0.000 0.000 0.235 118 R C 1.454 177.816 176.300 0.103 0.000 1.131 118 R CA 1.589 57.744 56.100 0.092 0.000 0.960 118 R CB -0.592 29.736 30.300 0.047 0.000 0.856 118 R HN 0.319 nan 8.270 nan 0.000 0.436 119 N N 0.236 119.032 118.700 0.162 0.000 2.381 119 N HA -0.106 4.634 4.740 0.000 0.000 0.182 119 N C 1.713 177.337 175.510 0.189 0.000 1.025 119 N CA 0.953 54.104 53.050 0.167 0.000 0.888 119 N CB -0.394 38.231 38.487 0.230 0.000 0.965 119 N HN 0.260 nan 8.380 nan 0.000 0.438 120 C N -0.502 118.924 119.300 0.211 0.000 2.467 120 C HA 0.097 4.557 4.460 0.000 0.000 0.279 120 C C 2.408 177.446 174.990 0.080 0.000 1.347 120 C CA -0.072 59.043 59.018 0.161 0.000 1.748 120 C CB -1.265 26.559 27.740 0.140 0.000 1.977 120 C HN 0.308 nan 8.230 nan 0.000 0.501 121 F N 1.365 121.381 119.950 0.110 0.000 2.149 121 F HA 0.036 4.564 4.527 0.000 0.000 0.294 121 F C 2.548 178.359 175.800 0.018 0.000 1.095 121 F CA 1.219 59.269 58.000 0.083 0.000 1.276 121 F CB -0.733 38.347 39.000 0.134 0.000 1.023 121 F HN 0.121 nan 8.300 nan 0.000 0.480 122 A N 0.445 123.420 122.820 0.258 0.000 1.944 122 A HA -0.401 3.919 4.320 0.000 0.000 0.222 122 A C 2.339 179.971 177.584 0.081 0.000 1.237 122 A CA 3.015 55.167 52.037 0.191 0.000 0.668 122 A CB -1.600 17.460 19.000 0.100 0.000 0.830 122 A HN 0.487 nan 8.150 nan 0.000 0.471 123 S N -0.933 114.777 115.700 0.017 0.000 2.383 123 S HA -0.151 4.319 4.470 0.000 0.000 0.229 123 S C 1.789 176.319 174.600 -0.115 0.000 1.030 123 S CA 1.528 59.705 58.200 -0.039 0.000 1.002 123 S CB -1.071 62.117 63.200 -0.021 0.000 0.829 123 S HN 0.707 nan 8.310 nan 0.000 0.467 124 V N 0.363 120.146 119.914 -0.218 0.000 2.594 124 V HA -0.043 4.078 4.120 0.000 0.000 0.253 124 V C 1.839 177.642 176.094 -0.484 0.000 1.069 124 V CA 1.753 63.830 62.300 -0.372 0.000 1.082 124 V CB -0.711 30.763 31.823 -0.582 0.000 0.680 124 V HN 0.614 nan 8.190 nan 0.000 0.469 125 F N 0.005 119.785 119.950 -0.283 0.000 2.147 125 F HA 0.013 4.540 4.527 0.000 0.000 0.291 125 F C 2.448 177.727 175.800 -0.868 0.000 1.093 125 F CA 1.416 59.008 58.000 -0.681 0.000 1.263 125 F CB -0.479 38.078 39.000 -0.740 0.000 1.036 125 F HN 0.044 nan 8.300 nan 0.000 0.481 126 E N 0.746 120.738 120.200 -0.346 0.000 2.114 126 E HA -0.321 4.029 4.350 0.000 0.000 0.199 126 E C 2.097 178.594 176.600 -0.173 0.000 1.008 126 E CA 1.613 57.895 56.400 -0.198 0.000 0.810 126 E CB -0.178 29.480 29.700 -0.071 0.000 0.739 126 E HN 0.288 nan 8.360 nan 0.000 0.456 127 K N 0.059 120.332 120.400 -0.212 0.000 1.987 127 K HA -0.222 4.099 4.320 0.000 0.000 0.216 127 K C 1.977 178.163 176.600 -0.691 0.000 1.051 127 K CA 1.815 57.867 56.287 -0.391 0.000 0.942 127 K CB -0.225 32.078 32.500 -0.329 0.000 0.722 127 K HN 0.109 nan 8.250 nan 0.000 0.444 128 Y N -0.389 119.605 120.300 -0.509 0.000 2.314 128 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 128 Y C 2.061 178.044 175.900 0.138 0.000 1.129 128 Y CA 0.689 58.621 58.100 -0.280 0.000 1.201 128 Y CB -0.239 38.230 38.460 0.015 0.000 0.999 128 Y HN 0.069 nan 8.280 nan 0.000 0.541 129 F N 0.072 120.086 119.950 0.107 0.000 2.250 129 F HA -0.224 4.303 4.527 0.000 0.000 0.301 129 F C 2.335 178.169 175.800 0.056 0.000 1.077 129 F CA 1.134 59.196 58.000 0.103 0.000 1.348 129 F CB -1.054 38.005 39.000 0.099 0.000 1.040 129 F HN 0.147 nan 8.300 nan 0.000 0.509 130 Q N -0.643 119.247 119.800 0.150 0.000 2.269 130 Q HA -0.000 4.340 4.340 0.000 0.000 0.201 130 Q C 2.182 178.268 176.000 0.143 0.000 0.946 130 Q CA 0.997 56.843 55.803 0.072 0.000 0.877 130 Q CB -0.458 28.252 28.738 -0.047 0.000 0.963 130 Q HN 0.414 nan 8.270 nan 0.000 0.472 131 F N -0.231 119.746 119.950 0.044 0.000 2.102 131 F HA -0.233 4.295 4.527 0.000 0.000 0.298 131 F C 2.468 178.299 175.800 0.051 0.000 1.105 131 F CA 0.914 58.917 58.000 0.005 0.000 1.239 131 F CB -0.012 38.967 39.000 -0.036 0.000 0.991 131 F HN 0.218 nan 8.300 nan 0.000 0.474 132 Q N 1.316 121.299 119.800 0.305 0.000 2.167 132 Q HA -0.236 4.105 4.340 0.000 0.000 0.202 132 Q C 1.777 177.857 176.000 0.133 0.000 0.970 132 Q CA 1.552 57.467 55.803 0.187 0.000 0.855 132 Q CB -0.306 28.530 28.738 0.164 0.000 0.911 132 Q HN 0.534 nan 8.270 nan 0.000 0.438 133 E N -0.233 120.049 120.200 0.136 0.000 2.418 133 E HA -0.129 4.221 4.350 0.000 0.000 0.197 133 E C 0.722 177.375 176.600 0.088 0.000 1.026 133 E CA 0.737 57.195 56.400 0.098 0.000 0.862 133 E CB 0.263 30.021 29.700 0.095 0.000 0.799 133 E HN 0.418 nan 8.360 nan 0.000 0.518 134 E N -1.731 118.533 120.200 0.106 0.000 2.514 134 E HA 0.185 4.535 4.350 0.000 0.000 0.215 134 E C 0.965 177.607 176.600 0.070 0.000 0.946 134 E CA 0.332 56.783 56.400 0.085 0.000 1.038 134 E CB 1.273 31.031 29.700 0.098 0.000 1.069 134 E HN 0.317 nan 8.360 nan 0.000 0.503 135 G N 2.224 111.071 108.800 0.079 0.000 2.194 135 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 135 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 135 G C 0.136 175.049 174.900 0.023 0.000 0.987 135 G CA -0.180 44.950 45.100 0.050 0.000 0.635 135 G HN 0.096 nan 8.290 nan 0.000 0.520 136 K N 1.845 122.256 120.400 0.019 0.000 2.366 136 K HA 0.225 4.546 4.320 0.000 0.000 0.279 136 K C 0.503 177.010 176.600 -0.155 0.000 1.098 136 K CA 0.645 56.883 56.287 -0.082 0.000 1.087 136 K CB 0.321 32.750 32.500 -0.119 0.000 0.901 136 K HN 0.622 nan 8.250 nan 0.000 0.463 137 E N 0.018 120.147 120.200 -0.119 0.000 2.405 137 E HA 0.321 4.671 4.350 0.000 0.000 0.249 137 E C 0.862 177.384 176.600 -0.131 0.000 1.028 137 E CA -0.599 55.740 56.400 -0.100 0.000 0.897 137 E CB 0.980 30.658 29.700 -0.036 0.000 1.262 137 E HN 0.610 nan 8.360 nan 0.000 0.442 138 G N 0.599 109.351 108.800 -0.079 0.000 2.186 138 G HA2 -0.272 3.688 3.960 0.000 0.000 0.266 138 G HA3 -0.272 3.688 3.960 0.000 0.000 0.266 138 G C -0.011 174.834 174.900 -0.091 0.000 0.982 138 G CA 0.449 45.511 45.100 -0.064 0.000 0.670 138 G HN 0.350 nan 8.290 nan 0.000 0.533 139 E N 1.013 121.102 120.200 -0.184 0.000 2.384 139 E HA 0.094 4.444 4.350 0.000 0.000 0.266 139 E C 0.908 177.508 176.600 0.000 0.000 1.012 139 E CA -0.291 55.968 56.400 -0.235 0.000 0.901 139 E CB 0.250 29.495 29.700 -0.758 0.000 0.967 139 E HN 0.622 nan 8.360 nan 0.000 0.435 140 N N 1.997 120.736 118.700 0.065 0.000 2.353 140 N HA -0.067 4.673 4.740 0.000 0.000 0.248 140 N C 0.156 175.832 175.510 0.277 0.000 1.240 140 N CA 0.182 53.322 53.050 0.151 0.000 0.862 140 N CB 0.495 39.071 38.487 0.149 0.000 1.086 140 N HN 0.242 nan 8.380 nan 0.000 0.453 141 R N 0.855 121.474 120.500 0.198 0.000 2.340 141 R HA 0.476 4.817 4.340 0.000 0.000 0.300 141 R C -0.418 175.935 176.300 0.089 0.000 1.069 141 R CA -0.780 55.409 56.100 0.148 0.000 0.984 141 R CB 0.652 31.013 30.300 0.102 0.000 1.003 141 R HN 0.389 nan 8.270 nan 0.000 0.459 142 A N 3.194 125.930 122.820 -0.140 0.000 2.462 142 A HA 0.363 4.684 4.320 0.000 0.000 0.243 142 A C -0.206 177.255 177.584 -0.205 0.000 1.076 142 A CA -0.526 51.349 52.037 -0.271 0.000 0.773 142 A CB 0.643 19.115 19.000 -0.881 0.000 1.010 142 A HN 0.570 nan 8.150 nan 0.000 0.493 143 V N 4.653 124.497 119.914 -0.117 0.000 2.419 143 V HA 0.285 4.405 4.120 0.000 0.000 0.287 143 V C -0.740 175.218 176.094 -0.226 0.000 1.017 143 V CA -0.410 61.730 62.300 -0.267 0.000 0.844 143 V CB 1.077 32.826 31.823 -0.124 0.000 1.011 143 V HN 0.683 nan 8.190 nan 0.000 0.429 144 I N 3.854 124.202 120.570 -0.370 0.000 2.339 144 I HA 0.404 4.574 4.170 0.000 0.000 0.290 144 I C -0.057 175.833 176.117 -0.379 0.000 0.994 144 I CA -0.526 60.646 61.300 -0.213 0.000 1.191 144 I CB 1.358 39.272 38.000 -0.143 0.000 1.343 144 I HN 0.632 nan 8.210 nan 0.000 0.458 145 H N 5.926 124.860 119.070 -0.227 0.000 2.553 145 H HA 0.117 4.673 4.556 0.000 0.000 0.222 145 H C 0.872 175.912 175.328 -0.479 0.000 1.779 145 H CA -0.371 55.492 56.048 -0.307 0.000 1.241 145 H CB -0.496 29.168 29.762 -0.163 0.000 1.647 145 H HN 0.500 nan 8.280 nan 0.000 0.523 146 Y N -0.539 119.378 120.300 -0.638 0.000 2.738 146 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 146 Y C 0.111 175.769 175.900 -0.403 0.000 1.156 146 Y CA 0.099 57.522 58.100 -1.128 0.000 1.410 146 Y CB -0.143 38.002 38.460 -0.526 0.000 0.966 146 Y HN 0.106 nan 8.280 nan 0.000 0.568 147 R N -0.240 119.939 120.500 -0.536 0.000 2.680 147 R HA 0.098 4.438 4.340 0.000 0.000 0.269 147 R C -0.170 176.029 176.300 -0.170 0.000 1.026 147 R CA -0.587 55.351 56.100 -0.270 0.000 0.889 147 R CB 1.219 31.297 30.300 -0.371 0.000 1.241 147 R HN -0.051 nan 8.270 nan 0.000 0.463 148 D N 1.032 121.394 120.400 -0.063 0.000 2.172 148 D HA -0.181 4.459 4.640 0.000 0.000 0.196 148 D C 0.784 177.056 176.300 -0.046 0.000 0.999 148 D CA 1.830 55.810 54.000 -0.033 0.000 0.856 148 D CB 0.166 40.956 40.800 -0.017 0.000 0.934 148 D HN 0.567 nan 8.370 nan 0.000 0.453 149 D N -0.885 119.461 120.400 -0.091 0.000 2.650 149 D HA 0.087 4.727 4.640 0.000 0.000 0.265 149 D C -0.314 175.897 176.300 -0.148 0.000 1.339 149 D CA -0.205 53.747 54.000 -0.080 0.000 0.816 149 D CB -0.150 40.620 40.800 -0.050 0.000 1.091 149 D HN 0.061 nan 8.370 nan 0.000 0.483 150 E N -0.365 119.665 120.200 -0.283 0.000 2.314 150 E HA 0.525 4.875 4.350 0.000 0.000 0.272 150 E C -1.047 175.175 176.600 -0.630 0.000 0.884 150 E CA -0.696 55.456 56.400 -0.413 0.000 0.753 150 E CB 2.287 31.683 29.700 -0.506 0.000 1.213 150 E HN -0.047 nan 8.360 nan 0.000 0.432 151 T N 1.802 116.106 114.554 -0.417 0.000 2.906 151 T HA 0.542 4.893 4.350 0.000 0.000 0.295 151 T C -0.809 173.753 174.700 -0.230 0.000 1.075 151 T CA -0.726 61.060 62.100 -0.523 0.000 1.005 151 T CB 1.464 69.920 68.868 -0.686 0.000 1.136 151 T HN 0.396 nan 8.240 nan 0.000 0.498 152 M N 2.575 121.927 119.600 -0.413 0.000 2.259 152 M HA 0.543 5.023 4.480 0.000 0.000 0.304 152 M C -2.088 173.888 176.300 -0.540 0.000 1.019 152 M CA -0.735 54.347 55.300 -0.363 0.000 0.922 152 M CB 1.156 33.563 32.600 -0.322 0.000 1.600 152 M HN 0.653 nan 8.290 nan 0.000 0.433 153 Y N 3.917 124.070 120.300 -0.246 0.000 2.328 153 Y HA 0.598 5.148 4.550 0.000 0.000 0.337 153 Y C -0.404 175.360 175.900 -0.228 0.000 0.966 153 Y CA -0.894 57.087 58.100 -0.199 0.000 1.136 153 Y CB 1.456 39.851 38.460 -0.108 0.000 1.170 153 Y HN 0.345 nan 8.280 nan 0.000 0.470 154 V N 3.522 123.305 119.914 -0.218 0.000 2.513 154 V HA 0.518 4.638 4.120 0.000 0.000 0.299 154 V C -0.438 175.459 176.094 -0.328 0.000 1.035 154 V CA -0.794 61.308 62.300 -0.329 0.000 0.889 154 V CB 1.824 33.261 31.823 -0.643 0.000 0.988 154 V HN 0.802 nan 8.190 nan 0.000 0.440 155 E N 1.653 121.793 120.200 -0.099 0.000 2.356 155 E HA 0.637 4.987 4.350 0.000 0.000 0.275 155 E C -1.415 175.328 176.600 0.238 0.000 0.904 155 E CA -0.315 56.142 56.400 0.094 0.000 0.757 155 E CB 2.342 32.090 29.700 0.080 0.000 1.232 155 E HN 0.652 nan 8.360 nan 0.000 0.442 156 S N 1.803 117.723 115.700 0.366 0.000 2.536 156 S HA 0.696 5.167 4.470 0.000 0.000 0.298 156 S C -1.226 173.485 174.600 0.185 0.000 1.083 156 S CA -0.543 57.859 58.200 0.338 0.000 0.995 156 S CB 0.800 64.329 63.200 0.548 0.000 1.058 156 S HN 0.437 nan 8.310 nan 0.000 0.488 157 K N 1.023 121.500 120.400 0.130 0.000 2.430 157 K HA 0.375 4.695 4.320 0.000 0.000 0.268 157 K C 0.075 176.716 176.600 0.068 0.000 1.043 157 K CA -1.006 55.327 56.287 0.076 0.000 0.899 157 K CB 0.492 33.023 32.500 0.051 0.000 1.472 157 K HN 0.386 nan 8.250 nan 0.000 0.451 158 K N 1.215 121.645 120.400 0.051 0.000 2.089 158 K HA -0.187 4.133 4.320 0.000 0.000 0.210 158 K C 0.344 176.979 176.600 0.059 0.000 1.048 158 K CA 2.263 58.580 56.287 0.050 0.000 0.926 158 K CB -0.070 32.455 32.500 0.042 0.000 0.714 158 K HN 0.576 nan 8.250 nan 0.000 0.448 159 D N -1.024 119.413 120.400 0.060 0.000 2.514 159 D HA 0.071 4.712 4.640 0.000 0.000 0.225 159 D C 0.185 176.512 176.300 0.045 0.000 1.159 159 D CA -0.049 53.999 54.000 0.079 0.000 0.823 159 D CB 0.628 41.501 40.800 0.122 0.000 1.097 159 D HN 0.322 nan 8.370 nan 0.000 0.519 160 R N -0.420 120.062 120.500 -0.030 0.000 2.795 160 R HA 0.675 5.015 4.340 0.000 0.000 0.268 160 R C -1.651 174.604 176.300 -0.075 0.000 1.041 160 R CA -0.732 55.257 56.100 -0.184 0.000 0.927 160 R CB 1.370 31.420 30.300 -0.416 0.000 1.235 160 R HN -0.232 nan 8.270 nan 0.000 0.463 161 V N 0.824 120.678 119.914 -0.101 0.000 2.531 161 V HA 0.480 4.600 4.120 0.000 0.000 0.301 161 V C -0.433 175.682 176.094 0.034 0.000 1.034 161 V CA -0.677 61.657 62.300 0.057 0.000 0.865 161 V CB 1.793 33.711 31.823 0.158 0.000 0.995 161 V HN 0.956 nan 8.190 nan 0.000 0.424 162 T N 1.409 116.006 114.554 0.072 0.000 2.792 162 T HA 0.789 5.139 4.350 0.000 0.000 0.280 162 T C -0.765 173.990 174.700 0.092 0.000 0.990 162 T CA -0.700 61.441 62.100 0.069 0.000 0.960 162 T CB 1.554 70.445 68.868 0.039 0.000 0.939 162 T HN 0.339 nan 8.240 nan 0.000 0.439 163 V N 3.675 123.666 119.914 0.129 0.000 2.448 163 V HA 0.592 4.712 4.120 0.000 0.000 0.295 163 V C -0.242 175.919 176.094 0.113 0.000 1.025 163 V CA -0.823 61.526 62.300 0.083 0.000 0.859 163 V CB 1.616 33.499 31.823 0.101 0.000 0.988 163 V HN 0.889 nan 8.190 nan 0.000 0.431 164 V N 5.153 125.097 119.914 0.050 0.000 2.495 164 V HA 0.549 4.670 4.120 0.000 0.000 0.298 164 V C -0.797 175.365 176.094 0.114 0.000 1.031 164 V CA -0.485 61.916 62.300 0.169 0.000 0.871 164 V CB 1.756 33.670 31.823 0.152 0.000 0.988 164 V HN 0.682 nan 8.190 nan 0.000 0.432 165 F N 2.289 122.422 119.950 0.304 0.000 2.444 165 F HA 0.462 4.989 4.527 0.000 0.000 0.342 165 F C 0.681 176.575 175.800 0.156 0.000 1.121 165 F CA -0.249 57.926 58.000 0.291 0.000 0.997 165 F CB 2.083 41.274 39.000 0.319 0.000 1.130 165 F HN 0.404 nan 8.300 nan 0.000 0.454 166 S N 3.114 118.950 115.700 0.226 0.000 2.665 166 S HA 0.263 4.733 4.470 0.000 0.000 0.230 166 S C -0.160 174.374 174.600 -0.109 0.000 1.326 166 S CA -0.328 57.745 58.200 -0.212 0.000 1.055 166 S CB -0.047 63.103 63.200 -0.084 0.000 1.178 166 S HN 0.715 nan 8.310 nan 0.000 0.489 167 T N 3.021 117.532 114.554 -0.073 0.000 2.936 167 T HA 0.730 5.080 4.350 0.000 0.000 0.282 167 T C -0.645 173.892 174.700 -0.272 0.000 1.003 167 T CA -0.431 61.609 62.100 -0.100 0.000 1.005 167 T CB 0.990 69.857 68.868 -0.001 0.000 1.097 167 T HN 0.343 nan 8.240 nan 0.000 0.532 168 V N 2.675 122.400 119.914 -0.315 0.000 2.823 168 V HA 0.591 4.712 4.120 0.000 0.000 0.312 168 V C -1.248 174.665 176.094 -0.302 0.000 1.072 168 V CA -0.901 61.245 62.300 -0.257 0.000 0.937 168 V CB 1.766 33.536 31.823 -0.089 0.000 1.013 168 V HN 0.839 nan 8.190 nan 0.000 0.430 169 F N 2.854 122.912 119.950 0.181 0.000 2.366 169 F HA 0.522 5.049 4.527 0.000 0.000 0.366 169 F C 1.275 177.145 175.800 0.117 0.000 1.096 169 F CA -0.843 57.259 58.000 0.169 0.000 1.060 169 F CB 1.393 40.454 39.000 0.102 0.000 1.282 169 F HN 0.328 nan 8.300 nan 0.000 0.450 170 K N 0.555 121.092 120.400 0.228 0.000 2.020 170 K HA -0.165 4.155 4.320 0.000 0.000 0.212 170 K C 0.461 177.150 176.600 0.148 0.000 1.050 170 K CA 1.159 57.537 56.287 0.152 0.000 0.929 170 K CB -0.168 32.394 32.500 0.103 0.000 0.714 170 K HN 0.575 nan 8.250 nan 0.000 0.443 171 D N 1.773 122.262 120.400 0.148 0.000 2.383 171 D HA -0.055 4.585 4.640 0.000 0.000 0.252 171 D C 0.121 176.483 176.300 0.103 0.000 1.166 171 D CA -0.005 54.060 54.000 0.109 0.000 0.879 171 D CB 0.846 41.701 40.800 0.091 0.000 1.164 171 D HN -0.003 nan 8.370 nan 0.000 0.462 172 D N 2.912 123.359 120.400 0.079 0.000 2.221 172 D HA -0.160 4.480 4.640 0.000 0.000 0.204 172 D C 1.048 177.360 176.300 0.019 0.000 0.982 172 D CA 0.946 54.983 54.000 0.062 0.000 0.857 172 D CB 0.246 41.079 40.800 0.055 0.000 0.934 172 D HN 0.490 nan 8.370 nan 0.000 0.475 173 D N 0.313 120.722 120.400 0.015 0.000 2.137 173 D HA -0.087 4.554 4.640 0.000 0.000 0.202 173 D C 1.400 177.668 176.300 -0.053 0.000 0.970 173 D CA 0.651 54.641 54.000 -0.016 0.000 0.837 173 D CB -0.276 40.525 40.800 0.001 0.000 0.981 173 D HN 0.115 nan 8.370 nan 0.000 0.475 174 D N -0.089 120.298 120.400 -0.022 0.000 2.221 174 D HA -0.110 4.530 4.640 0.000 0.000 0.204 174 D C 2.083 178.211 176.300 -0.286 0.000 0.982 174 D CA 0.332 54.303 54.000 -0.049 0.000 0.857 174 D CB 0.011 40.873 40.800 0.103 0.000 0.934 174 D HN 0.058 nan 8.370 nan 0.000 0.475 175 V N -0.042 119.684 119.914 -0.313 0.000 2.407 175 V HA -0.189 3.931 4.120 0.000 0.000 0.248 175 V C 2.381 178.154 176.094 -0.536 0.000 1.055 175 V CA 0.990 62.905 62.300 -0.641 0.000 1.049 175 V CB -0.336 31.326 31.823 -0.268 0.000 0.662 175 V HN 0.120 nan 8.190 nan 0.000 0.455 176 V N -0.189 119.545 119.914 -0.299 0.000 2.323 176 V HA -0.161 3.959 4.120 0.000 0.000 0.244 176 V C 2.169 178.146 176.094 -0.195 0.000 1.041 176 V CA 1.852 64.019 62.300 -0.222 0.000 1.025 176 V CB -0.425 31.320 31.823 -0.130 0.000 0.656 176 V HN 0.413 nan 8.190 nan 0.000 0.451 177 I N 0.994 121.477 120.570 -0.146 0.000 2.361 177 I HA -0.147 4.023 4.170 0.000 0.000 0.251 177 I C 2.544 178.657 176.117 -0.006 0.000 1.133 177 I CA 1.491 62.761 61.300 -0.050 0.000 1.413 177 I CB -0.887 37.126 38.000 0.022 0.000 1.073 177 I HN 0.414 nan 8.210 nan 0.000 0.424 178 G N 1.152 109.826 108.800 -0.210 0.000 2.433 178 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 178 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 178 G C 1.678 176.426 174.900 -0.253 0.000 1.186 178 G CA 0.551 45.491 45.100 -0.268 0.000 0.779 178 G HN 0.302 nan 8.290 nan 0.000 0.543 179 K N -0.064 120.107 120.400 -0.383 0.000 2.228 179 K HA -0.084 4.236 4.320 0.000 0.000 0.205 179 K C 2.513 178.972 176.600 -0.236 0.000 1.045 179 K CA 1.032 57.096 56.287 -0.372 0.000 0.931 179 K CB -0.235 32.102 32.500 -0.272 0.000 0.727 179 K HN 0.256 nan 8.250 nan 0.000 0.458 180 V N 0.615 120.429 119.914 -0.166 0.000 2.229 180 V HA -0.226 3.894 4.120 0.000 0.000 0.243 180 V C 1.904 177.898 176.094 -0.167 0.000 1.042 180 V CA 1.755 63.943 62.300 -0.187 0.000 1.000 180 V CB -0.544 31.123 31.823 -0.259 0.000 0.637 180 V HN 0.154 nan 8.190 nan 0.000 0.446 181 F N -0.983 118.918 119.950 -0.082 0.000 2.120 181 F HA -0.266 4.261 4.527 0.000 0.000 0.300 181 F C 2.522 178.445 175.800 0.206 0.000 1.095 181 F CA 1.727 59.755 58.000 0.047 0.000 1.249 181 F CB -0.572 38.495 39.000 0.112 0.000 0.995 181 F HN 0.096 nan 8.300 nan 0.000 0.480 182 M N -0.320 119.394 119.600 0.191 0.000 2.080 182 M HA -0.240 4.240 4.480 0.000 0.000 0.260 182 M C 2.292 178.632 176.300 0.067 0.000 1.068 182 M CA 1.583 56.894 55.300 0.019 0.000 1.109 182 M CB -1.420 30.725 32.600 -0.760 0.000 1.342 182 M HN 0.168 nan 8.290 nan 0.000 0.405 183 Q N 0.770 120.549 119.800 -0.035 0.000 2.061 183 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 183 Q C 1.850 177.862 176.000 0.020 0.000 0.984 183 Q CA 1.730 57.531 55.803 -0.004 0.000 0.846 183 Q CB -0.300 28.410 28.738 -0.047 0.000 0.902 183 Q HN 0.377 nan 8.270 nan 0.000 0.421 184 E N -0.714 119.476 120.200 -0.016 0.000 2.209 184 E HA -0.151 4.200 4.350 0.000 0.000 0.196 184 E C 1.736 178.289 176.600 -0.078 0.000 0.993 184 E CA 0.736 57.088 56.400 -0.080 0.000 0.819 184 E CB -0.220 29.372 29.700 -0.180 0.000 0.745 184 E HN 0.422 nan 8.360 nan 0.000 0.477 185 F N 0.935 120.887 119.950 0.004 0.000 2.163 185 F HA -0.083 4.444 4.527 0.000 0.000 0.297 185 F C 2.497 178.271 175.800 -0.042 0.000 1.094 185 F CA 1.031 59.030 58.000 -0.003 0.000 1.290 185 F CB -0.039 38.964 39.000 0.005 0.000 1.017 185 F HN -0.097 nan 8.300 nan 0.000 0.483 186 K N 0.376 120.878 120.400 0.169 0.000 2.281 186 K HA -0.186 4.135 4.320 0.000 0.000 0.203 186 K C 1.346 177.977 176.600 0.053 0.000 1.046 186 K CA 1.420 57.764 56.287 0.096 0.000 0.938 186 K CB -0.079 32.484 32.500 0.104 0.000 0.737 186 K HN 0.248 nan 8.250 nan 0.000 0.458 187 E N -1.762 118.455 120.200 0.028 0.000 2.498 187 E HA 0.075 4.426 4.350 0.000 0.000 0.203 187 E C 1.365 177.956 176.600 -0.016 0.000 1.013 187 E CA 0.041 56.442 56.400 0.002 0.000 0.927 187 E CB 0.578 30.268 29.700 -0.016 0.000 1.012 187 E HN 0.454 nan 8.360 nan 0.000 0.482 188 G N 1.202 109.988 108.800 -0.023 0.000 2.475 188 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 188 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 188 G C 1.523 176.419 174.900 -0.007 0.000 1.125 188 G CA 0.401 45.476 45.100 -0.042 0.000 0.755 188 G HN 0.159 nan 8.290 nan 0.000 0.565 189 R N -0.174 120.337 120.500 0.017 0.000 2.328 189 R HA 0.070 4.411 4.340 0.000 0.000 0.207 189 R C 2.044 178.369 176.300 0.042 0.000 1.056 189 R CA 0.095 56.218 56.100 0.039 0.000 1.016 189 R CB -0.035 30.297 30.300 0.052 0.000 0.872 189 R HN 0.158 nan 8.270 nan 0.000 0.471 190 R N -0.529 119.981 120.500 0.018 0.000 2.323 190 R HA 0.062 4.402 4.340 0.000 0.000 0.198 190 R C 0.997 177.304 176.300 0.011 0.000 0.988 190 R CA 0.621 56.727 56.100 0.010 0.000 1.041 190 R CB 0.595 30.892 30.300 -0.006 0.000 0.926 190 R HN 0.156 nan 8.270 nan 0.000 0.476 191 A N -0.697 122.134 122.820 0.018 0.000 2.548 191 A HA 0.244 4.564 4.320 0.000 0.000 0.236 191 A C 0.108 177.717 177.584 0.042 0.000 1.246 191 A CA -0.056 51.992 52.037 0.017 0.000 0.993 191 A CB 0.873 19.867 19.000 -0.010 0.000 1.209 191 A HN 0.018 nan 8.150 nan 0.000 0.570 192 S N 0.707 116.442 115.700 0.058 0.000 2.387 192 S HA 0.197 4.667 4.470 0.000 0.000 0.211 192 S C 0.406 175.035 174.600 0.049 0.000 1.055 192 S CA -0.435 57.795 58.200 0.052 0.000 1.133 192 S CB 0.128 63.334 63.200 0.010 0.000 1.235 192 S HN 0.589 nan 8.310 nan 0.000 0.425 193 H N 1.026 120.094 119.070 -0.003 0.000 2.491 193 H HA -0.040 4.517 4.556 0.000 0.000 0.290 193 H C 1.543 176.858 175.328 -0.021 0.000 1.050 193 H CA 1.697 57.736 56.048 -0.016 0.000 1.309 193 H CB -0.633 29.110 29.762 -0.031 0.000 1.392 193 H HN 0.562 nan 8.280 nan 0.000 0.554 194 T N -2.023 112.199 114.554 -0.552 0.000 3.129 194 T HA 0.489 4.840 4.350 0.000 0.000 0.251 194 T C 1.022 175.723 174.700 0.001 0.000 1.117 194 T CA 0.052 61.947 62.100 -0.342 0.000 1.034 194 T CB -0.277 68.365 68.868 -0.376 0.000 0.968 194 T HN 0.548 nan 8.240 nan 0.000 0.526 195 A N 2.383 125.219 122.820 0.028 0.000 2.296 195 A HA 0.636 4.956 4.320 0.000 0.000 0.264 195 A C -2.310 175.390 177.584 0.192 0.000 1.097 195 A CA -1.633 50.462 52.037 0.096 0.000 0.811 195 A CB -0.207 18.809 19.000 0.027 0.000 1.072 195 A HN 0.271 nan 8.150 nan 0.000 0.495 196 P HA 0.124 nan 4.420 nan 0.000 0.270 196 P C -0.688 176.699 177.300 0.145 0.000 1.223 196 P CA -0.106 63.108 63.100 0.190 0.000 0.785 196 P CB 0.382 32.110 31.700 0.046 0.000 0.923 197 Q N 1.277 121.186 119.800 0.182 0.000 2.256 197 Q HA 0.409 4.749 4.340 0.000 0.000 0.254 197 Q C -1.451 174.502 176.000 -0.078 0.000 0.916 197 Q CA -0.597 55.261 55.803 0.092 0.000 0.932 197 Q CB 0.648 29.494 28.738 0.180 0.000 1.207 197 Q HN 0.155 nan 8.270 nan 0.000 0.426 198 V N 5.348 125.178 119.914 -0.139 0.000 2.495 198 V HA 0.448 4.568 4.120 0.000 0.000 0.298 198 V C -0.750 175.306 176.094 -0.062 0.000 1.031 198 V CA -0.730 61.398 62.300 -0.286 0.000 0.871 198 V CB 1.476 33.042 31.823 -0.429 0.000 0.988 198 V HN 0.677 nan 8.190 nan 0.000 0.432 199 L N 4.924 126.141 121.223 -0.011 0.000 2.354 199 L HA 0.678 5.019 4.340 0.000 0.000 0.269 199 L C -0.734 176.267 176.870 0.217 0.000 1.005 199 L CA -0.185 54.715 54.840 0.100 0.000 0.819 199 L CB 1.745 43.848 42.059 0.074 0.000 1.311 199 L HN 0.566 nan 8.230 nan 0.000 0.423 200 F N 0.367 120.370 119.950 0.088 0.000 2.603 200 F HA 0.807 5.334 4.527 0.000 0.000 0.317 200 F C -0.405 175.492 175.800 0.161 0.000 1.066 200 F CA -0.391 57.696 58.000 0.146 0.000 0.941 200 F CB 2.253 41.343 39.000 0.151 0.000 1.291 200 F HN 0.367 nan 8.300 nan 0.000 0.472 201 S N 2.357 117.569 115.700 -0.813 0.000 2.626 201 S HA 0.294 4.764 4.470 0.000 0.000 0.275 201 S C -2.241 172.074 174.600 -0.474 0.000 1.175 201 S CA -0.483 57.490 58.200 -0.378 0.000 0.982 201 S CB 0.243 63.342 63.200 -0.169 0.000 1.093 201 S HN 0.891 nan 8.310 nan 0.000 0.472 202 H N 3.711 122.679 119.070 -0.170 0.000 2.489 202 H HA 0.605 5.161 4.556 0.000 0.000 0.322 202 H C 1.033 176.421 175.328 0.100 0.000 1.091 202 H CA 0.592 56.666 56.048 0.044 0.000 1.291 202 H CB 0.802 30.717 29.762 0.255 0.000 1.436 202 H HN 0.882 nan 8.280 nan 0.000 0.480 203 R N 2.013 122.256 120.500 -0.429 0.000 3.943 203 R HA -0.173 4.167 4.340 0.000 0.000 0.459 203 R C -0.959 175.308 176.300 -0.056 0.000 0.939 203 R CA 1.854 57.755 56.100 -0.331 0.000 1.515 203 R CB -0.936 29.032 30.300 -0.555 0.000 2.164 203 R HN 0.755 nan 8.270 nan 0.000 0.516 204 E N 1.332 121.513 120.200 -0.031 0.000 2.210 204 E HA 0.416 4.766 4.350 0.000 0.000 0.266 204 E C -2.549 173.851 176.600 -0.333 0.000 0.883 204 E CA -1.993 54.349 56.400 -0.098 0.000 0.761 204 E CB 2.405 32.038 29.700 -0.112 0.000 1.156 204 E HN 0.155 nan 8.360 nan 0.000 0.412 205 P HA 0.274 nan 4.420 nan 0.000 0.276 205 P C -2.314 174.569 177.300 -0.694 0.000 1.244 205 P CA -1.240 61.001 63.100 -1.431 0.000 0.801 205 P CB -0.000 31.071 31.700 -1.048 0.000 1.006 218 D N 0.641 121.080 120.400 0.065 0.000 2.271 218 D HA -0.112 4.528 4.640 0.000 0.000 0.207 218 D C 1.367 177.860 176.300 0.321 0.000 0.983 218 D CA 1.258 55.338 54.000 0.134 0.000 0.878 218 D CB 0.328 41.221 40.800 0.154 0.000 0.920 218 D HN 0.375 nan 8.370 nan 0.000 0.479 219 N N -0.555 118.303 118.700 0.263 0.000 2.203 219 N HA 0.126 4.866 4.740 0.000 0.000 0.207 219 N C -0.397 175.349 175.510 0.392 0.000 1.130 219 N CA -0.127 53.142 53.050 0.365 0.000 0.861 219 N CB 0.771 39.414 38.487 0.260 0.000 1.005 219 N HN 0.037 nan 8.380 nan 0.000 0.507 220 I N 0.180 120.911 120.570 0.268 0.000 2.392 220 I HA 0.547 4.717 4.170 0.000 0.000 0.295 220 I C 0.725 176.975 176.117 0.221 0.000 0.985 220 I CA -0.765 60.622 61.300 0.144 0.000 1.221 220 I CB 1.528 39.551 38.000 0.039 0.000 1.366 220 I HN -0.063 nan 8.210 nan 0.000 0.467 221 G N 4.806 113.687 108.800 0.135 0.000 2.638 221 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 221 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 221 G C -1.915 172.880 174.900 -0.174 0.000 1.365 221 G CA -0.349 44.858 45.100 0.179 0.000 0.987 221 G HN 0.234 nan 8.290 nan 0.000 0.495 222 Y N 0.682 120.863 120.300 -0.199 0.000 2.335 222 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 222 Y C 0.036 175.935 175.900 -0.001 0.000 0.977 222 Y CA -0.746 57.323 58.100 -0.052 0.000 1.114 222 Y CB 1.900 40.299 38.460 -0.101 0.000 1.182 222 Y HN 0.283 nan 8.280 nan 0.000 0.463 223 I N 2.620 123.420 120.570 0.383 0.000 2.433 223 I HA 0.454 4.624 4.170 0.000 0.000 0.292 223 I C -0.213 176.142 176.117 0.396 0.000 1.001 223 I CA -0.336 61.229 61.300 0.442 0.000 1.119 223 I CB 2.047 40.386 38.000 0.565 0.000 1.289 223 I HN 0.503 nan 8.210 nan 0.000 0.438 224 T N 6.049 120.746 114.554 0.239 0.000 2.840 224 T HA 0.549 4.899 4.350 0.000 0.000 0.287 224 T C -0.815 173.948 174.700 0.106 0.000 0.991 224 T CA -0.306 61.923 62.100 0.215 0.000 0.964 224 T CB 0.334 69.276 68.868 0.123 0.000 0.954 224 T HN 0.035 nan 8.240 nan 0.000 0.438 225 F N 2.354 122.318 119.950 0.023 0.000 2.415 225 F HA 0.533 5.061 4.527 0.000 0.000 0.348 225 F C 0.122 175.910 175.800 -0.021 0.000 1.119 225 F CA -0.996 56.990 58.000 -0.024 0.000 1.069 225 F CB 1.410 40.373 39.000 -0.062 0.000 1.124 225 F HN 0.178 nan 8.300 nan 0.000 0.472 226 V N 5.711 125.675 119.914 0.084 0.000 2.328 226 V HA 0.354 4.475 4.120 0.000 0.000 0.278 226 V C -0.194 175.799 176.094 -0.168 0.000 1.021 226 V CA -0.724 61.527 62.300 -0.082 0.000 0.838 226 V CB 1.129 32.860 31.823 -0.152 0.000 0.999 226 V HN 0.478 nan 8.190 nan 0.000 0.447 227 L N 5.561 126.672 121.223 -0.187 0.000 2.265 227 L HA 0.602 4.943 4.340 0.000 0.000 0.289 227 L C -0.549 176.149 176.870 -0.287 0.000 1.033 227 L CA -0.224 54.570 54.840 -0.076 0.000 0.814 227 L CB 0.653 42.668 42.059 -0.072 0.000 1.203 227 L HN 0.387 nan 8.230 nan 0.000 0.423 228 F N 2.803 122.801 119.950 0.081 0.000 2.380 228 F HA 0.366 4.893 4.527 0.000 0.000 0.321 228 F C -1.110 174.563 175.800 -0.212 0.000 1.103 228 F CA -1.966 55.978 58.000 -0.094 0.000 1.067 228 F CB 0.019 38.937 39.000 -0.136 0.000 1.265 228 F HN 0.304 nan 8.300 nan 0.000 0.517 229 P HA -0.256 nan 4.420 nan 0.000 0.219 229 P C 1.099 178.328 177.300 -0.118 0.000 1.151 229 P CA 2.139 65.207 63.100 -0.054 0.000 0.850 229 P CB -0.086 31.612 31.700 -0.003 0.000 0.784 230 R N -2.310 118.063 120.500 -0.211 0.000 2.328 230 R HA -0.095 4.245 4.340 0.000 0.000 0.207 230 R C 1.507 177.668 176.300 -0.232 0.000 1.056 230 R CA 1.309 57.256 56.100 -0.254 0.000 1.016 230 R CB -0.941 29.162 30.300 -0.328 0.000 0.872 230 R HN 0.343 nan 8.270 nan 0.000 0.471 231 H N 0.253 119.297 119.070 -0.044 0.000 2.481 231 H HA 0.085 4.641 4.556 0.000 0.000 0.291 231 H C 1.680 176.865 175.328 -0.238 0.000 1.009 231 H CA 1.556 57.544 56.048 -0.101 0.000 1.282 231 H CB 0.058 29.766 29.762 -0.090 0.000 1.457 231 H HN 0.378 nan 8.280 nan 0.000 0.525 232 T N 0.021 114.392 114.554 -0.306 0.000 3.129 232 T HA -0.005 4.346 4.350 0.000 0.000 0.251 232 T C 0.719 175.314 174.700 -0.174 0.000 1.117 232 T CA -0.276 61.425 62.100 -0.665 0.000 1.034 232 T CB -0.791 67.442 68.868 -1.058 0.000 0.968 232 T HN 0.345 nan 8.240 nan 0.000 0.526 233 N N 0.838 119.499 118.700 -0.066 0.000 2.399 233 N HA 0.450 5.190 4.740 0.000 0.000 0.250 233 N C 1.632 177.180 175.510 0.064 0.000 1.272 233 N CA 0.069 53.126 53.050 0.012 0.000 0.928 233 N CB 0.587 39.074 38.487 0.000 0.000 1.158 233 N HN 0.007 nan 8.380 nan 0.000 0.463 234 A N 0.730 123.592 122.820 0.071 0.000 1.927 234 A HA -0.256 4.065 4.320 0.000 0.000 0.220 234 A C 2.280 179.907 177.584 0.071 0.000 1.185 234 A CA 2.298 54.382 52.037 0.079 0.000 0.639 234 A CB -1.483 17.553 19.000 0.060 0.000 0.820 234 A HN 0.775 nan 8.150 nan 0.000 0.451 235 S N -1.574 114.158 115.700 0.053 0.000 2.453 235 S HA 0.198 4.669 4.470 0.000 0.000 0.231 235 S C 1.720 176.353 174.600 0.054 0.000 1.005 235 S CA 1.305 59.533 58.200 0.047 0.000 0.949 235 S CB -0.239 62.981 63.200 0.034 0.000 0.774 235 S HN 0.840 nan 8.310 nan 0.000 0.510 236 A N 0.494 123.350 122.820 0.061 0.000 2.167 236 A HA 0.380 4.700 4.320 0.000 0.000 0.208 236 A C 1.792 179.435 177.584 0.098 0.000 1.198 236 A CA 0.318 52.398 52.037 0.071 0.000 0.863 236 A CB -0.393 18.650 19.000 0.071 0.000 0.904 236 A HN 0.464 nan 8.150 nan 0.000 0.484 237 R N 0.719 121.297 120.500 0.130 0.000 2.196 237 R HA -0.271 4.069 4.340 0.000 0.000 0.244 237 R C 1.533 177.962 176.300 0.215 0.000 1.121 237 R CA 2.574 58.823 56.100 0.249 0.000 0.930 237 R CB -0.425 30.040 30.300 0.274 0.000 0.890 237 R HN 0.484 nan 8.270 nan 0.000 0.435 238 D N -0.605 119.876 120.400 0.136 0.000 2.103 238 D HA -0.202 4.438 4.640 0.000 0.000 0.190 238 D C 1.646 177.991 176.300 0.076 0.000 0.997 238 D CA 1.783 55.841 54.000 0.096 0.000 0.833 238 D CB -0.681 40.164 40.800 0.076 0.000 0.961 238 D HN 0.325 nan 8.370 nan 0.000 0.447 239 N N -0.122 118.619 118.700 0.069 0.000 2.061 239 N HA -0.152 4.589 4.740 0.000 0.000 0.193 239 N C 1.603 177.129 175.510 0.027 0.000 1.030 239 N CA 2.349 55.428 53.050 0.047 0.000 0.856 239 N CB -0.195 38.318 38.487 0.043 0.000 1.023 239 N HN -0.001 nan 8.380 nan 0.000 0.424 240 T N 0.483 115.064 114.554 0.045 0.000 2.737 240 T HA -0.150 4.200 4.350 0.000 0.000 0.269 240 T C 1.857 176.531 174.700 -0.044 0.000 1.040 240 T CA 1.477 63.585 62.100 0.014 0.000 1.142 240 T CB -0.339 68.569 68.868 0.067 0.000 0.861 240 T HN 0.270 nan 8.240 nan 0.000 0.456 241 I N 1.326 121.884 120.570 -0.019 0.000 2.252 241 I HA -0.155 4.015 4.170 0.000 0.000 0.245 241 I C 2.415 178.497 176.117 -0.058 0.000 1.102 241 I CA 0.845 62.045 61.300 -0.165 0.000 1.385 241 I CB -0.405 37.549 38.000 -0.076 0.000 1.064 241 I HN 0.181 nan 8.210 nan 0.000 0.414 242 N N 1.047 119.760 118.700 0.021 0.000 2.149 242 N HA -0.159 4.581 4.740 0.000 0.000 0.188 242 N C 1.895 177.439 175.510 0.058 0.000 1.019 242 N CA 1.428 54.541 53.050 0.104 0.000 0.857 242 N CB -0.325 38.203 38.487 0.069 0.000 0.997 242 N HN 0.353 nan 8.380 nan 0.000 0.426 243 L N 0.000 121.194 121.223 -0.048 0.000 2.022 243 L HA -0.026 4.314 4.340 0.000 0.000 0.204 243 L C 2.268 179.010 176.870 -0.213 0.000 1.076 243 L CA 0.338 55.097 54.840 -0.134 0.000 0.749 243 L CB -0.542 41.437 42.059 -0.134 0.000 0.903 243 L HN -0.027 nan 8.230 nan 0.000 0.439 244 I N 0.204 120.606 120.570 -0.280 0.000 2.143 244 I HA -0.400 3.770 4.170 0.000 0.000 0.245 244 I C 2.790 178.756 176.117 -0.251 0.000 1.068 244 I CA 1.968 63.028 61.300 -0.401 0.000 1.326 244 I CB -0.511 37.198 38.000 -0.486 0.000 1.028 244 I HN 0.444 nan 8.210 nan 0.000 0.412 245 H N -0.891 117.973 119.070 -0.343 0.000 2.524 245 H HA -0.031 4.525 4.556 0.000 0.000 0.282 245 H C 1.791 176.915 175.328 -0.339 0.000 1.016 245 H CA 1.686 57.563 56.048 -0.285 0.000 1.270 245 H CB -0.632 28.955 29.762 -0.292 0.000 1.394 245 H HN 0.506 nan 8.280 nan 0.000 0.568 246 T N -2.986 111.144 114.554 -0.706 0.000 3.037 246 T HA -0.036 4.314 4.350 0.000 0.000 0.251 246 T C 1.774 176.213 174.700 -0.436 0.000 1.079 246 T CA 0.013 61.720 62.100 -0.656 0.000 1.067 246 T CB -0.837 67.743 68.868 -0.479 0.000 0.948 246 T HN 0.206 nan 8.240 nan 0.000 0.496 247 F N 3.428 123.056 119.950 -0.536 0.000 2.048 247 F HA -0.234 4.294 4.527 0.000 0.000 0.296 247 F C 2.568 178.117 175.800 -0.418 0.000 1.109 247 F CA 1.998 59.706 58.000 -0.486 0.000 1.214 247 F CB -0.382 38.157 39.000 -0.769 0.000 0.963 247 F HN 0.037 nan 8.300 nan 0.000 0.491 248 R N 0.816 120.773 120.500 -0.905 0.000 2.133 248 R HA -0.206 4.134 4.340 0.000 0.000 0.247 248 R C 1.755 177.769 176.300 -0.477 0.000 1.151 248 R CA 2.317 57.979 56.100 -0.730 0.000 0.971 248 R CB -1.225 28.784 30.300 -0.484 0.000 0.866 248 R HN 0.444 nan 8.270 nan 0.000 0.447 249 D N -1.088 119.026 120.400 -0.476 0.000 2.289 249 D HA -0.124 4.516 4.640 0.000 0.000 0.207 249 D C 1.587 177.671 176.300 -0.361 0.000 0.966 249 D CA 0.524 54.245 54.000 -0.465 0.000 0.868 249 D CB -0.243 40.110 40.800 -0.745 0.000 0.943 249 D HN 0.254 nan 8.370 nan 0.000 0.514 250 Y N 1.745 121.767 120.300 -0.464 0.000 2.114 250 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 250 Y C 2.160 177.944 175.900 -0.193 0.000 1.143 250 Y CA 1.074 59.016 58.100 -0.263 0.000 1.135 250 Y CB -0.512 37.845 38.460 -0.172 0.000 0.980 250 Y HN -0.108 nan 8.280 nan 0.000 0.499 251 L N 0.154 121.100 121.223 -0.462 0.000 1.970 251 L HA -0.282 4.058 4.340 0.000 0.000 0.212 251 L C 2.469 179.063 176.870 -0.459 0.000 1.071 251 L CA 2.275 56.789 54.840 -0.542 0.000 0.751 251 L CB -1.297 40.351 42.059 -0.685 0.000 0.889 251 L HN 0.368 nan 8.230 nan 0.000 0.432 252 H N -2.187 116.676 119.070 -0.345 0.000 2.456 252 H HA -0.200 4.356 4.556 0.000 0.000 0.296 252 H C 2.031 177.224 175.328 -0.225 0.000 1.079 252 H CA 1.896 57.809 56.048 -0.224 0.000 1.322 252 H CB -0.133 29.518 29.762 -0.186 0.000 1.388 252 H HN 0.545 nan 8.280 nan 0.000 0.538 253 Y N 1.295 121.409 120.300 -0.310 0.000 2.200 253 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 253 Y C 2.414 178.050 175.900 -0.440 0.000 1.137 253 Y CA 1.416 59.291 58.100 -0.375 0.000 1.163 253 Y CB -0.402 37.763 38.460 -0.492 0.000 0.988 253 Y HN 0.177 nan 8.280 nan 0.000 0.518 254 H N -0.153 118.532 119.070 -0.641 0.000 2.502 254 H HA 0.001 4.557 4.556 0.000 0.000 0.283 254 H C 2.329 177.260 175.328 -0.661 0.000 1.015 254 H CA 1.587 57.170 56.048 -0.775 0.000 1.298 254 H CB 0.041 29.258 29.762 -0.909 0.000 1.411 254 H HN 0.434 nan 8.280 nan 0.000 0.556 255 I N 0.550 120.817 120.570 -0.505 0.000 2.353 255 I HA -0.212 3.958 4.170 0.000 0.000 0.248 255 I C 2.235 178.259 176.117 -0.156 0.000 1.119 255 I CA 1.043 62.175 61.300 -0.281 0.000 1.417 255 I CB -0.012 37.848 38.000 -0.234 0.000 1.078 255 I HN 0.121 nan 8.210 nan 0.000 0.421 256 K N 0.103 120.383 120.400 -0.200 0.000 2.007 256 K HA -0.116 4.204 4.320 0.000 0.000 0.206 256 K C 2.220 178.708 176.600 -0.188 0.000 1.047 256 K CA 1.387 57.581 56.287 -0.154 0.000 0.937 256 K CB -0.363 32.065 32.500 -0.120 0.000 0.718 256 K HN 0.307 nan 8.250 nan 0.000 0.438 257 C N 0.836 119.951 119.300 -0.308 0.000 2.403 257 C HA -0.124 4.336 4.460 0.000 0.000 0.282 257 C C 3.075 178.005 174.990 -0.099 0.000 1.297 257 C CA 1.120 59.978 59.018 -0.267 0.000 1.785 257 C CB -0.832 26.624 27.740 -0.474 0.000 1.963 257 C HN 0.554 nan 8.230 nan 0.000 0.507 258 S N 0.303 115.971 115.700 -0.053 0.000 2.355 258 S HA -0.150 4.321 4.470 0.000 0.000 0.222 258 S C 1.910 176.522 174.600 0.020 0.000 1.031 258 S CA 1.378 59.620 58.200 0.071 0.000 0.993 258 S CB -0.182 63.123 63.200 0.176 0.000 0.859 258 S HN 0.681 nan 8.310 nan 0.000 0.453 259 K N 0.929 121.280 120.400 -0.081 0.000 2.211 259 K HA 0.059 4.380 4.320 0.000 0.000 0.203 259 K C 2.303 178.660 176.600 -0.405 0.000 1.050 259 K CA 1.008 57.170 56.287 -0.208 0.000 0.945 259 K CB -0.313 32.058 32.500 -0.215 0.000 0.732 259 K HN 0.445 nan 8.250 nan 0.000 0.451 260 A N 0.738 123.402 122.820 -0.261 0.000 1.969 260 A HA -0.178 4.143 4.320 0.000 0.000 0.218 260 A C 1.987 179.543 177.584 -0.047 0.000 1.169 260 A CA 1.023 52.937 52.037 -0.205 0.000 0.635 260 A CB -0.498 18.456 19.000 -0.076 0.000 0.810 260 A HN 0.394 nan 8.150 nan 0.000 0.445 261 Y N 0.482 120.719 120.300 -0.105 0.000 2.243 261 Y HA -0.068 4.482 4.550 0.000 0.000 0.293 261 Y C 1.877 177.762 175.900 -0.025 0.000 1.124 261 Y CA 0.740 58.813 58.100 -0.045 0.000 1.159 261 Y CB -0.112 38.325 38.460 -0.039 0.000 1.008 261 Y HN 0.208 nan 8.280 nan 0.000 0.527 262 I N 0.355 120.796 120.570 -0.214 0.000 2.335 262 I HA -0.334 3.837 4.170 0.000 0.000 0.251 262 I C 2.240 178.292 176.117 -0.109 0.000 1.129 262 I CA 1.591 62.755 61.300 -0.226 0.000 1.402 262 I CB -1.558 36.384 38.000 -0.095 0.000 1.069 262 I HN 0.440 nan 8.210 nan 0.000 0.424 263 H N 0.500 119.484 119.070 -0.143 0.000 2.276 263 H HA -0.128 4.428 4.556 0.000 0.000 0.301 263 H C 2.289 177.539 175.328 -0.131 0.000 1.073 263 H CA 1.858 57.844 56.048 -0.103 0.000 1.311 263 H CB -0.070 29.663 29.762 -0.049 0.000 1.379 263 H HN 0.379 nan 8.280 nan 0.000 0.494 264 T N -0.203 114.355 114.554 0.007 0.000 2.802 264 T HA -0.199 4.151 4.350 0.000 0.000 0.269 264 T C 1.919 176.542 174.700 -0.129 0.000 1.062 264 T CA 1.162 63.236 62.100 -0.043 0.000 1.133 264 T CB -0.152 68.716 68.868 -0.000 0.000 0.852 264 T HN 0.273 nan 8.240 nan 0.000 0.485 265 R N 0.322 120.670 120.500 -0.254 0.000 2.057 265 R HA 0.187 4.527 4.340 0.000 0.000 0.229 265 R C 2.790 178.994 176.300 -0.159 0.000 1.136 265 R CA 1.534 57.479 56.100 -0.259 0.000 0.952 265 R CB -0.323 29.747 30.300 -0.384 0.000 0.848 265 R HN 0.463 nan 8.270 nan 0.000 0.430 266 M N -0.151 119.379 119.600 -0.117 0.000 2.229 266 M HA -0.123 4.357 4.480 0.000 0.000 0.264 266 M C 2.104 178.355 176.300 -0.082 0.000 1.063 266 M CA 1.493 56.743 55.300 -0.083 0.000 1.114 266 M CB -0.292 32.283 32.600 -0.042 0.000 1.387 266 M HN 0.085 nan 8.290 nan 0.000 0.420 267 R N 0.369 120.824 120.500 -0.074 0.000 2.092 267 R HA -0.032 4.308 4.340 0.000 0.000 0.231 267 R C 2.401 178.660 176.300 -0.069 0.000 1.119 267 R CA 1.419 57.482 56.100 -0.062 0.000 0.970 267 R CB -0.378 29.895 30.300 -0.044 0.000 0.864 267 R HN 0.367 nan 8.270 nan 0.000 0.440 268 A N 1.175 123.944 122.820 -0.086 0.000 1.897 268 A HA -0.149 4.171 4.320 0.000 0.000 0.215 268 A C 2.008 179.505 177.584 -0.144 0.000 1.181 268 A CA 1.171 53.152 52.037 -0.094 0.000 0.620 268 A CB -0.179 18.769 19.000 -0.088 0.000 0.821 268 A HN 0.024 nan 8.150 nan 0.000 0.443 269 K N -0.275 120.010 120.400 -0.191 0.000 1.965 269 K HA -0.078 4.242 4.320 0.000 0.000 0.214 269 K C 2.062 178.434 176.600 -0.380 0.000 1.046 269 K CA 2.279 58.361 56.287 -0.342 0.000 0.944 269 K CB -1.190 31.112 32.500 -0.330 0.000 0.726 269 K HN 0.357 nan 8.250 nan 0.000 0.441 270 T N 0.228 114.674 114.554 -0.181 0.000 2.649 270 T HA -0.260 4.090 4.350 0.000 0.000 0.268 270 T C 1.940 176.643 174.700 0.005 0.000 1.036 270 T CA 2.040 64.138 62.100 -0.002 0.000 1.157 270 T CB -0.799 68.085 68.868 0.027 0.000 0.861 270 T HN 0.445 nan 8.240 nan 0.000 0.445 271 S N 0.923 116.598 115.700 -0.042 0.000 2.368 271 S HA -0.240 4.230 4.470 0.000 0.000 0.226 271 S C 1.765 176.358 174.600 -0.013 0.000 1.044 271 S CA 2.096 60.284 58.200 -0.021 0.000 1.062 271 S CB -0.713 62.465 63.200 -0.037 0.000 0.931 271 S HN 0.446 nan 8.310 nan 0.000 0.440 272 D N 0.516 120.869 120.400 -0.078 0.000 2.116 272 D HA -0.095 4.546 4.640 0.000 0.000 0.193 272 D C 1.723 178.054 176.300 0.052 0.000 0.998 272 D CA 1.368 55.328 54.000 -0.066 0.000 0.836 272 D CB -0.738 39.959 40.800 -0.171 0.000 0.951 272 D HN 0.575 nan 8.370 nan 0.000 0.449 273 F N 0.604 120.546 119.950 -0.013 0.000 2.091 273 F HA -0.194 4.334 4.527 0.000 0.000 0.299 273 F C 2.335 178.128 175.800 -0.011 0.000 1.103 273 F CA 0.374 58.367 58.000 -0.012 0.000 1.228 273 F CB -0.212 38.779 39.000 -0.014 0.000 0.984 273 F HN -0.046 nan 8.300 nan 0.000 0.477 274 L N -0.220 121.119 121.223 0.195 0.000 2.353 274 L HA -0.193 4.147 4.340 0.000 0.000 0.220 274 L C 2.093 179.003 176.870 0.066 0.000 1.133 274 L CA 1.043 55.941 54.840 0.098 0.000 0.798 274 L CB -0.537 41.562 42.059 0.067 0.000 0.922 274 L HN 0.176 nan 8.230 nan 0.000 0.445 275 K N -0.432 120.009 120.400 0.069 0.000 2.098 275 K HA -0.030 4.290 4.320 0.000 0.000 0.203 275 K C 2.129 178.758 176.600 0.048 0.000 1.051 275 K CA 0.660 56.973 56.287 0.044 0.000 0.957 275 K CB -0.057 32.462 32.500 0.031 0.000 0.738 275 K HN 0.063 nan 8.250 nan 0.000 0.447 276 V N 2.416 122.374 119.914 0.073 0.000 2.261 276 V HA -0.244 3.876 4.120 0.000 0.000 0.246 276 V C 2.347 178.465 176.094 0.041 0.000 1.047 276 V CA 1.575 63.913 62.300 0.065 0.000 1.015 276 V CB -0.358 31.526 31.823 0.102 0.000 0.642 276 V HN 0.284 nan 8.190 nan 0.000 0.446 277 L N 0.372 121.619 121.223 0.040 0.000 2.127 277 L HA -0.201 4.139 4.340 0.000 0.000 0.211 277 L C 2.071 178.948 176.870 0.012 0.000 1.089 277 L CA 1.449 56.297 54.840 0.014 0.000 0.757 277 L CB -0.454 41.609 42.059 0.006 0.000 0.899 277 L HN 0.471 nan 8.230 nan 0.000 0.434 278 N N -0.612 118.099 118.700 0.019 0.000 2.398 278 N HA -0.032 4.708 4.740 0.000 0.000 0.188 278 N C 1.478 176.994 175.510 0.011 0.000 1.122 278 N CA 0.399 53.457 53.050 0.013 0.000 0.866 278 N CB 0.152 38.648 38.487 0.014 0.000 0.970 278 N HN 0.330 nan 8.380 nan 0.000 0.462 279 R N 0.202 120.710 120.500 0.014 0.000 2.280 279 R HA 0.231 4.571 4.340 0.000 0.000 0.195 279 R C 1.545 177.849 176.300 0.008 0.000 0.935 279 R CA 0.129 56.236 56.100 0.011 0.000 1.033 279 R CB 0.252 30.561 30.300 0.015 0.000 0.964 279 R HN 0.066 nan 8.270 nan 0.000 0.489 280 A N 0.888 123.711 122.820 0.006 0.000 2.119 280 A HA 0.021 4.341 4.320 0.000 0.000 0.216 280 A C 0.704 178.288 177.584 0.000 0.000 1.152 280 A CA 0.250 52.288 52.037 0.001 0.000 0.708 280 A CB -0.001 18.997 19.000 -0.003 0.000 0.805 280 A HN 0.114 nan 8.150 nan 0.000 0.460 281 R N 0.093 120.594 120.500 0.002 0.000 2.491 281 R HA 0.200 4.540 4.340 0.000 0.000 0.283 281 R C -1.869 174.431 176.300 0.001 0.000 1.072 281 R CA -1.343 54.757 56.100 0.001 0.000 1.048 281 R CB 0.168 30.469 30.300 0.002 0.000 0.983 281 R HN 0.070 nan 8.270 nan 0.000 0.450 282 P HA -0.076 nan 4.420 nan 0.000 0.236 282 P C -0.871 176.430 177.300 0.001 0.000 1.172 282 P CA 0.956 64.056 63.100 0.000 0.000 0.759 282 P CB 0.255 31.955 31.700 -0.001 0.000 0.843 283 D N 0.000 120.401 120.400 0.001 0.000 6.856 283 D HA 0.000 4.640 4.640 0.000 0.000 0.175 283 D CA 0.000 54.001 54.000 0.002 0.000 0.868 283 D CB 0.000 40.801 40.800 0.002 0.000 0.688 283 D HN 0.000 nan 8.370 nan 0.000 0.683