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 3ft8_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD XXEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.616 176.600 0.026 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.710 29.700 0.016 0.000 0.812 17 V N 3.418 123.333 119.914 0.002 0.000 2.384 17 V HA 0.405 4.551 4.120 0.043 0.000 0.287 17 V C -0.223 175.837 176.094 -0.057 0.000 1.020 17 V CA -0.659 61.639 62.300 -0.003 0.000 0.850 17 V CB 1.458 33.272 31.823 -0.015 0.000 0.987 17 V HN 0.560 nan 8.190 nan 0.000 0.436 18 E N 2.343 122.511 120.200 -0.054 0.000 2.191 18 E HA 0.514 4.889 4.350 0.043 0.000 0.278 18 E C -0.664 175.683 176.600 -0.421 0.000 0.972 18 E CA -0.493 55.766 56.400 -0.235 0.000 0.804 18 E CB 1.850 31.442 29.700 -0.179 0.000 1.110 18 E HN 0.650 nan 8.360 nan 0.000 0.394 19 T N 3.145 117.325 114.554 -0.624 0.000 2.794 19 T HA 0.472 4.848 4.350 0.043 0.000 0.280 19 T C -0.767 173.320 174.700 -1.022 0.000 0.987 19 T CA -0.477 61.245 62.100 -0.630 0.000 0.993 19 T CB 0.265 68.909 68.868 -0.373 0.000 0.939 19 T HN 0.202 nan 8.240 nan 0.000 0.449 20 F N 1.075 120.601 119.950 -0.706 0.000 2.546 20 F HA 0.681 5.234 4.527 0.043 0.000 0.320 20 F C 0.421 175.742 175.800 -0.797 0.000 1.076 20 F CA -1.343 56.150 58.000 -0.846 0.000 0.928 20 F CB 1.362 39.577 39.000 -1.308 0.000 1.189 20 F HN 0.591 nan 8.300 nan 0.000 0.465 21 A N 2.431 125.093 122.820 -0.264 0.000 2.328 21 A HA 0.596 4.941 4.320 0.043 0.000 0.284 21 A C -0.698 176.905 177.584 0.033 0.000 1.160 21 A CA -0.420 51.546 52.037 -0.119 0.000 0.818 21 A CB -0.161 18.828 19.000 -0.018 0.000 1.087 21 A HN 0.534 nan 8.150 nan 0.000 0.504 22 F N 0.746 120.859 119.950 0.272 0.000 2.589 22 F HA 0.114 4.668 4.527 0.044 0.000 0.352 22 F C 1.364 177.267 175.800 0.172 0.000 1.168 22 F CA 0.880 59.077 58.000 0.329 0.000 1.353 22 F CB 0.429 39.572 39.000 0.238 0.000 1.116 22 F HN 0.643 nan 8.300 nan 0.000 0.608 23 Q N 1.050 121.077 119.800 0.378 0.000 2.386 23 Q HA 0.184 4.550 4.340 0.043 0.000 0.282 23 Q C 1.025 177.118 176.000 0.155 0.000 1.050 23 Q CA 0.636 56.561 55.803 0.203 0.000 0.918 23 Q CB 0.924 29.755 28.738 0.154 0.000 1.266 23 Q HN 0.733 nan 8.270 nan 0.000 0.423 24 A N 3.041 125.917 122.820 0.094 0.000 1.972 24 A HA -0.232 4.114 4.320 0.043 0.000 0.219 24 A C 1.559 179.150 177.584 0.011 0.000 1.169 24 A CA 1.854 53.924 52.037 0.055 0.000 0.635 24 A CB -0.341 18.681 19.000 0.037 0.000 0.810 24 A HN 0.868 nan 8.150 nan 0.000 0.446 25 E N 0.141 120.343 120.200 0.003 0.000 2.077 25 E HA -0.128 4.247 4.350 0.043 0.000 0.193 25 E C 1.781 178.325 176.600 -0.094 0.000 0.989 25 E CA 1.356 57.736 56.400 -0.034 0.000 0.800 25 E CB -0.349 29.341 29.700 -0.016 0.000 0.746 25 E HN 0.730 nan 8.360 nan 0.000 0.452 26 I N 0.689 121.188 120.570 -0.118 0.000 2.202 26 I HA -0.260 3.936 4.170 0.043 0.000 0.242 26 I C 2.391 178.263 176.117 -0.408 0.000 1.091 26 I CA 0.984 62.089 61.300 -0.325 0.000 1.368 26 I CB -0.439 37.377 38.000 -0.306 0.000 1.058 26 I HN 0.100 nan 8.210 nan 0.000 0.410 27 A N 0.694 123.389 122.820 -0.208 0.000 1.908 27 A HA -0.287 4.058 4.320 0.043 0.000 0.218 27 A C 2.273 179.766 177.584 -0.152 0.000 1.181 27 A CA 1.876 53.820 52.037 -0.154 0.000 0.627 27 A CB -0.741 18.277 19.000 0.030 0.000 0.818 27 A HN 0.523 nan 8.150 nan 0.000 0.445 28 Q N -1.067 118.665 119.800 -0.113 0.000 2.084 28 Q HA -0.155 4.211 4.340 0.043 0.000 0.202 28 Q C 2.100 178.025 176.000 -0.125 0.000 0.978 28 Q CA 1.417 57.161 55.803 -0.098 0.000 0.844 28 Q CB -0.416 28.276 28.738 -0.076 0.000 0.898 28 Q HN 0.593 nan 8.270 nan 0.000 0.426 29 L N 0.485 121.610 121.223 -0.164 0.000 2.017 29 L HA -0.182 4.184 4.340 0.043 0.000 0.208 29 L C 2.165 178.935 176.870 -0.167 0.000 1.073 29 L CA 1.782 56.530 54.840 -0.154 0.000 0.745 29 L CB -0.299 41.649 42.059 -0.186 0.000 0.894 29 L HN 0.223 nan 8.230 nan 0.000 0.432 30 M N -1.496 117.929 119.600 -0.292 0.000 2.108 30 M HA -0.223 4.282 4.480 0.043 0.000 0.261 30 M C 2.520 178.727 176.300 -0.155 0.000 1.066 30 M CA 2.010 57.143 55.300 -0.279 0.000 1.107 30 M CB -0.600 31.714 32.600 -0.478 0.000 1.356 30 M HN 0.425 nan 8.290 nan 0.000 0.406 31 S N 0.764 116.386 115.700 -0.130 0.000 2.382 31 S HA -0.122 4.374 4.470 0.043 0.000 0.228 31 S C 1.820 176.394 174.600 -0.043 0.000 1.027 31 S CA 1.025 59.183 58.200 -0.070 0.000 0.991 31 S CB -0.283 62.882 63.200 -0.059 0.000 0.823 31 S HN 0.471 nan 8.310 nan 0.000 0.469 32 L N 0.814 122.003 121.223 -0.057 0.000 2.012 32 L HA -0.067 4.299 4.340 0.043 0.000 0.210 32 L C 2.159 179.021 176.870 -0.012 0.000 1.073 32 L CA 1.719 56.531 54.840 -0.048 0.000 0.748 32 L CB -0.340 41.668 42.059 -0.085 0.000 0.891 32 L HN 0.387 nan 8.230 nan 0.000 0.431 33 I N -0.329 120.246 120.570 0.009 0.000 2.286 33 I HA -0.331 3.865 4.170 0.043 0.000 0.248 33 I C 2.295 178.454 176.117 0.070 0.000 1.115 33 I CA 1.453 62.786 61.300 0.056 0.000 1.392 33 I CB -0.188 37.871 38.000 0.099 0.000 1.065 33 I HN 0.261 nan 8.210 nan 0.000 0.418 34 I N 0.442 121.044 120.570 0.054 0.000 2.353 34 I HA -0.217 3.979 4.170 0.043 0.000 0.248 34 I C 1.673 177.827 176.117 0.063 0.000 1.119 34 I CA 1.627 62.967 61.300 0.067 0.000 1.417 34 I CB -0.333 37.697 38.000 0.049 0.000 1.078 34 I HN 0.293 nan 8.210 nan 0.000 0.421 35 N N -0.826 117.902 118.700 0.048 0.000 2.415 35 N HA 0.017 4.783 4.740 0.043 0.000 0.174 35 N C 0.199 175.758 175.510 0.082 0.000 1.048 35 N CA 0.128 53.211 53.050 0.056 0.000 0.895 35 N CB 0.349 38.855 38.487 0.032 0.000 1.036 35 N HN 0.110 nan 8.380 nan 0.000 0.449 36 T N 1.063 115.662 114.554 0.076 0.000 2.901 36 T HA 0.029 4.405 4.350 0.043 0.000 0.301 36 T C -0.322 174.487 174.700 0.182 0.000 1.012 36 T CA -0.284 61.881 62.100 0.108 0.000 1.135 36 T CB 0.396 69.297 68.868 0.055 0.000 0.936 36 T HN 0.033 nan 8.240 nan 0.000 0.539 37 F N 4.861 124.863 119.950 0.088 0.000 2.519 37 F HA 0.326 4.879 4.527 0.044 0.000 0.375 37 F C -0.511 175.405 175.800 0.193 0.000 1.084 37 F CA -0.543 57.522 58.000 0.108 0.000 1.147 37 F CB -0.127 38.915 39.000 0.069 0.000 1.088 37 F HN 0.557 nan 8.300 nan 0.000 0.555 38 Y N 4.870 124.868 120.300 -0.504 0.000 2.294 38 Y HA 0.220 4.790 4.550 0.034 0.000 0.329 38 Y C 0.215 175.883 175.900 -0.387 0.000 1.135 38 Y CA -0.794 57.102 58.100 -0.339 0.000 1.213 38 Y CB 0.975 39.372 38.460 -0.105 0.000 1.141 38 Y HN 0.504 nan 8.280 nan 0.000 0.446 39 S N 2.754 117.946 115.700 -0.848 0.000 2.428 39 S HA -0.120 4.375 4.470 0.043 0.000 0.230 39 S C 0.998 175.307 174.600 -0.485 0.000 1.014 39 S CA 0.904 58.752 58.200 -0.587 0.000 0.957 39 S CB -0.158 62.798 63.200 -0.406 0.000 0.784 39 S HN 0.652 nan 8.310 nan 0.000 0.499 40 N N 1.993 120.194 118.700 -0.833 0.000 3.115 40 N HA 0.093 4.859 4.740 0.043 0.000 0.305 40 N C 0.709 176.112 175.510 -0.178 0.000 1.305 40 N CA 0.035 52.802 53.050 -0.471 0.000 1.154 40 N CB -0.243 37.987 38.487 -0.428 0.000 1.454 40 N HN 0.270 nan 8.380 nan 0.000 0.551 41 K N -0.104 120.268 120.400 -0.046 0.000 2.280 41 K HA -0.173 4.172 4.320 0.043 0.000 0.202 41 K C 1.385 178.112 176.600 0.211 0.000 1.047 41 K CA 1.090 57.456 56.287 0.131 0.000 0.942 41 K CB 0.118 32.683 32.500 0.108 0.000 0.739 41 K HN 0.613 nan 8.250 nan 0.000 0.457 42 E N 1.543 121.868 120.200 0.208 0.000 2.333 42 E HA -0.201 4.175 4.350 0.043 0.000 0.198 42 E C 1.689 178.227 176.600 -0.103 0.000 1.007 42 E CA 1.088 57.577 56.400 0.148 0.000 0.845 42 E CB -0.650 29.211 29.700 0.268 0.000 0.766 42 E HN 0.466 nan 8.360 nan 0.000 0.507 43 I N -0.051 120.481 120.570 -0.062 0.000 2.756 43 I HA -0.110 4.085 4.170 0.043 0.000 0.262 43 I C 2.202 178.183 176.117 -0.226 0.000 1.225 43 I CA 0.632 61.796 61.300 -0.226 0.000 1.472 43 I CB -1.020 36.899 38.000 -0.136 0.000 1.094 43 I HN 0.167 nan 8.210 nan 0.000 0.454 44 F N 0.851 120.709 119.950 -0.154 0.000 2.154 44 F HA -0.180 4.374 4.527 0.045 0.000 0.301 44 F C 1.917 177.614 175.800 -0.172 0.000 1.087 44 F CA 1.546 59.441 58.000 -0.176 0.000 1.274 44 F CB -1.101 37.760 39.000 -0.231 0.000 1.009 44 F HN 0.194 nan 8.300 nan 0.000 0.485 45 L N 1.005 121.368 121.223 -1.432 0.000 2.072 45 L HA 0.010 4.375 4.340 0.043 0.000 0.205 45 L C 2.833 179.441 176.870 -0.436 0.000 1.079 45 L CA 1.628 55.840 54.840 -1.047 0.000 0.752 45 L CB -0.888 40.516 42.059 -1.092 0.000 0.906 45 L HN 0.271 nan 8.230 nan 0.000 0.436 46 R N -0.566 119.719 120.500 -0.357 0.000 2.103 46 R HA -0.190 4.175 4.340 0.043 0.000 0.242 46 R C 1.962 178.170 176.300 -0.154 0.000 1.142 46 R CA 1.761 57.740 56.100 -0.203 0.000 0.960 46 R CB -0.162 29.991 30.300 -0.244 0.000 0.858 46 R HN 0.407 nan 8.270 nan 0.000 0.439 47 E N 0.663 120.764 120.200 -0.165 0.000 2.072 47 E HA -0.155 4.221 4.350 0.043 0.000 0.191 47 E C 2.157 178.712 176.600 -0.075 0.000 0.985 47 E CA 1.036 57.375 56.400 -0.102 0.000 0.801 47 E CB -0.187 29.462 29.700 -0.085 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.376 121.548 121.223 -0.085 0.000 2.109 48 L HA -0.045 4.320 4.340 0.043 0.000 0.207 48 L C 2.527 179.366 176.870 -0.052 0.000 1.086 48 L CA 0.585 55.398 54.840 -0.045 0.000 0.760 48 L CB -0.336 41.707 42.059 -0.026 0.000 0.910 48 L HN 0.041 nan 8.230 nan 0.000 0.437 49 I N -0.656 119.870 120.570 -0.072 0.000 2.226 49 I HA -0.297 3.899 4.170 0.043 0.000 0.245 49 I C 2.862 178.963 176.117 -0.027 0.000 1.100 49 I CA 1.485 62.757 61.300 -0.047 0.000 1.374 49 I CB -0.259 37.712 38.000 -0.048 0.000 1.057 49 I HN 0.251 nan 8.210 nan 0.000 0.413 50 S N 1.224 116.905 115.700 -0.033 0.000 2.368 50 S HA -0.181 4.315 4.470 0.043 0.000 0.224 50 S C 1.863 176.446 174.600 -0.029 0.000 1.029 50 S CA 1.621 59.810 58.200 -0.019 0.000 0.988 50 S CB -0.325 62.858 63.200 -0.029 0.000 0.838 50 S HN 0.389 nan 8.310 nan 0.000 0.462 51 N N 1.486 120.161 118.700 -0.042 0.000 2.149 51 N HA -0.030 4.735 4.740 0.043 0.000 0.188 51 N C 1.934 177.402 175.510 -0.070 0.000 1.019 51 N CA 1.472 54.489 53.050 -0.054 0.000 0.857 51 N CB -0.861 37.599 38.487 -0.046 0.000 0.997 51 N HN 0.388 nan 8.380 nan 0.000 0.426 52 S N -0.076 115.584 115.700 -0.067 0.000 2.345 52 S HA -0.083 4.413 4.470 0.043 0.000 0.220 52 S C 2.081 176.596 174.600 -0.142 0.000 1.031 52 S CA 0.992 59.132 58.200 -0.100 0.000 0.996 52 S CB -0.426 62.726 63.200 -0.080 0.000 0.882 52 S HN 0.381 nan 8.310 nan 0.000 0.445 53 S N 1.353 117.009 115.700 -0.074 0.000 2.365 53 S HA -0.206 4.289 4.470 0.043 0.000 0.225 53 S C 1.517 176.108 174.600 -0.014 0.000 1.039 53 S CA 1.755 59.950 58.200 -0.008 0.000 1.033 53 S CB -0.678 62.611 63.200 0.149 0.000 0.887 53 S HN 0.403 nan 8.310 nan 0.000 0.447 54 D N 1.143 121.531 120.400 -0.020 0.000 2.104 54 D HA -0.028 4.638 4.640 0.043 0.000 0.194 54 D C 2.237 178.503 176.300 -0.057 0.000 0.994 54 D CA 1.390 55.374 54.000 -0.025 0.000 0.830 54 D CB -0.729 40.047 40.800 -0.040 0.000 0.959 54 D HN 0.489 nan 8.370 nan 0.000 0.452 55 A N 0.368 123.131 122.820 -0.095 0.000 1.933 55 A HA -0.120 4.225 4.320 0.043 0.000 0.218 55 A C 2.378 179.873 177.584 -0.149 0.000 1.175 55 A CA 0.944 52.914 52.037 -0.111 0.000 0.628 55 A CB -0.729 18.196 19.000 -0.126 0.000 0.814 55 A HN 0.215 nan 8.150 nan 0.000 0.444 56 L N -0.647 120.422 121.223 -0.258 0.000 2.093 56 L HA -0.157 4.209 4.340 0.043 0.000 0.208 56 L C 2.060 178.831 176.870 -0.165 0.000 1.085 56 L CA 1.233 55.829 54.840 -0.407 0.000 0.755 56 L CB -0.523 40.885 42.059 -1.085 0.000 0.904 56 L HN 0.270 nan 8.230 nan 0.000 0.435 57 D N 0.274 120.669 120.400 -0.008 0.000 2.123 57 D HA -0.186 4.480 4.640 0.043 0.000 0.196 57 D C 2.194 178.550 176.300 0.094 0.000 0.992 57 D CA 1.255 55.341 54.000 0.144 0.000 0.833 57 D CB -0.017 40.852 40.800 0.116 0.000 0.954 57 D HN 0.247 nan 8.370 nan 0.000 0.455 58 K N -0.075 120.346 120.400 0.034 0.000 2.025 58 K HA -0.097 4.248 4.320 0.043 0.000 0.207 58 K C 2.156 178.802 176.600 0.076 0.000 1.049 58 K CA 0.528 56.848 56.287 0.056 0.000 0.933 58 K CB -0.140 32.368 32.500 0.012 0.000 0.714 58 K HN 0.067 nan 8.250 nan 0.000 0.438 59 I N 1.393 121.965 120.570 0.005 0.000 2.315 59 I HA -0.215 3.980 4.170 0.043 0.000 0.248 59 I C 2.345 178.472 176.117 0.015 0.000 1.117 59 I CA 1.223 62.511 61.300 -0.021 0.000 1.404 59 I CB -0.115 37.831 38.000 -0.089 0.000 1.071 59 I HN 0.035 nan 8.210 nan 0.000 0.419 60 R N -0.693 119.838 120.500 0.052 0.000 2.083 60 R HA -0.280 4.085 4.340 0.043 0.000 0.237 60 R C 2.503 178.860 176.300 0.095 0.000 1.137 60 R CA 2.227 58.377 56.100 0.084 0.000 0.951 60 R CB -0.766 29.624 30.300 0.150 0.000 0.851 60 R HN 0.501 nan 8.270 nan 0.000 0.434 61 Y N 1.560 121.869 120.300 0.015 0.000 2.145 61 Y HA -0.176 4.400 4.550 0.044 0.000 0.286 61 Y C 1.871 177.771 175.900 0.001 0.000 1.145 61 Y CA 2.044 60.149 58.100 0.009 0.000 1.148 61 Y CB -0.143 38.322 38.460 0.009 0.000 0.981 61 Y HN 0.184 nan 8.280 nan 0.000 0.507 62 E N -0.350 119.843 120.200 -0.012 0.000 2.160 62 E HA -0.210 4.165 4.350 0.043 0.000 0.195 62 E C 2.282 178.804 176.600 -0.131 0.000 0.991 62 E CA 1.484 57.824 56.400 -0.099 0.000 0.810 62 E CB -0.272 29.437 29.700 0.014 0.000 0.742 62 E HN 0.615 nan 8.360 nan 0.000 0.466 63 S N 0.598 116.246 115.700 -0.087 0.000 2.474 63 S HA -0.065 4.430 4.470 0.043 0.000 0.235 63 S C 1.945 176.489 174.600 -0.093 0.000 0.997 63 S CA 0.481 58.637 58.200 -0.073 0.000 0.949 63 S CB -0.280 62.896 63.200 -0.041 0.000 0.766 63 S HN 0.183 nan 8.310 nan 0.000 0.517 64 L N 1.658 122.793 121.223 -0.146 0.000 2.291 64 L HA 0.011 4.377 4.340 0.043 0.000 0.214 64 L C 2.809 179.590 176.870 -0.148 0.000 1.120 64 L CA 1.399 56.154 54.840 -0.142 0.000 0.799 64 L CB -0.692 41.268 42.059 -0.165 0.000 0.925 64 L HN 0.613 nan 8.230 nan 0.000 0.446 65 T N -5.855 108.589 114.554 -0.182 0.000 3.015 65 T HA 0.036 4.411 4.350 0.043 0.000 0.250 65 T C 0.501 175.149 174.700 -0.086 0.000 1.057 65 T CA -0.083 61.937 62.100 -0.133 0.000 1.066 65 T CB 0.274 69.049 68.868 -0.154 0.000 0.959 65 T HN -0.013 nan 8.240 nan 0.000 0.488 66 D N 1.694 122.045 120.400 -0.082 0.000 2.363 66 D HA 0.386 5.052 4.640 0.043 0.000 0.258 66 D C -2.376 173.895 176.300 -0.049 0.000 1.259 66 D CA -2.354 51.614 54.000 -0.053 0.000 0.921 66 D CB 1.853 42.627 40.800 -0.043 0.000 1.201 66 D HN -0.074 nan 8.370 nan 0.000 0.524 67 P HA -0.116 nan 4.420 nan 0.000 0.220 67 P C 1.343 178.626 177.300 -0.029 0.000 1.148 67 P CA 0.880 63.959 63.100 -0.035 0.000 0.803 67 P CB 0.195 31.878 31.700 -0.028 0.000 0.782 68 S N -0.691 114.994 115.700 -0.026 0.000 2.500 68 S HA -0.102 4.394 4.470 0.043 0.000 0.239 68 S C 1.680 176.264 174.600 -0.027 0.000 0.989 68 S CA 0.834 59.021 58.200 -0.022 0.000 0.951 68 S CB -0.885 62.305 63.200 -0.016 0.000 0.759 68 S HN 0.163 nan 8.310 nan 0.000 0.523 69 K N 0.631 121.010 120.400 -0.035 0.000 2.362 69 K HA 0.200 4.545 4.320 0.043 0.000 0.200 69 K C 1.128 177.696 176.600 -0.053 0.000 1.046 69 K CA 0.669 56.927 56.287 -0.048 0.000 0.952 69 K CB -0.229 32.238 32.500 -0.054 0.000 0.753 69 K HN 0.441 nan 8.250 nan 0.000 0.466 70 L N 0.696 121.895 121.223 -0.040 0.000 2.653 70 L HA 0.015 4.381 4.340 0.043 0.000 0.231 70 L C 0.491 177.346 176.870 -0.026 0.000 1.153 70 L CA -0.060 54.759 54.840 -0.035 0.000 0.933 70 L CB 0.072 42.116 42.059 -0.025 0.000 1.175 70 L HN 0.042 nan 8.230 nan 0.000 0.473 71 D N -0.031 120.354 120.400 -0.025 0.000 2.310 71 D HA -0.114 4.552 4.640 0.043 0.000 0.212 71 D C 2.014 178.303 176.300 -0.019 0.000 0.965 71 D CA 1.132 55.121 54.000 -0.018 0.000 0.879 71 D CB 0.203 40.993 40.800 -0.015 0.000 0.921 71 D HN 0.299 nan 8.370 nan 0.000 0.510 72 S N -0.788 114.895 115.700 -0.029 0.000 2.605 72 S HA 0.431 4.926 4.470 0.043 0.000 0.217 72 S C 0.936 175.518 174.600 -0.031 0.000 0.958 72 S CA 0.036 58.217 58.200 -0.031 0.000 0.919 72 S CB 0.580 63.752 63.200 -0.046 0.000 0.780 72 S HN 0.240 nan 8.310 nan 0.000 0.507 73 G N 0.892 109.677 108.800 -0.025 0.000 2.462 73 G HA2 0.093 4.079 3.960 0.043 0.000 0.424 73 G HA3 0.093 4.079 3.960 0.043 0.000 0.424 73 G C -0.226 174.661 174.900 -0.020 0.000 1.573 73 G CA -0.817 44.273 45.100 -0.017 0.000 0.913 73 G HN 0.072 nan 8.290 nan 0.000 0.672 74 K N 0.263 120.664 120.400 0.002 0.000 2.284 74 K HA 0.112 4.457 4.320 0.043 0.000 0.198 74 K C 0.854 177.469 176.600 0.024 0.000 1.048 74 K CA 0.094 56.386 56.287 0.009 0.000 0.987 74 K CB 0.555 33.066 32.500 0.018 0.000 0.800 74 K HN 0.569 nan 8.250 nan 0.000 0.486 75 E N 1.583 121.811 120.200 0.047 0.000 2.384 75 E HA 0.090 4.465 4.350 0.043 0.000 0.266 75 E C -0.699 175.896 176.600 -0.009 0.000 1.012 75 E CA 0.220 56.683 56.400 0.105 0.000 0.901 75 E CB 0.615 30.472 29.700 0.262 0.000 0.967 75 E HN 0.106 nan 8.360 nan 0.000 0.435 76 L N 6.259 127.513 121.223 0.052 0.000 2.401 76 L HA 0.365 4.731 4.340 0.043 0.000 0.263 76 L C -0.070 176.839 176.870 0.065 0.000 1.004 76 L CA -0.500 54.316 54.840 -0.041 0.000 0.881 76 L CB 0.448 42.565 42.059 0.096 0.000 1.219 76 L HN 0.532 nan 8.230 nan 0.000 0.441 77 H N 2.239 121.306 119.070 -0.004 0.000 2.960 77 H HA 0.657 5.238 4.556 0.042 0.000 0.323 77 H C -1.546 173.777 175.328 -0.009 0.000 1.326 77 H CA -1.039 55.036 56.048 0.045 0.000 1.124 77 H CB 2.487 32.291 29.762 0.069 0.000 1.853 77 H HN 0.274 nan 8.280 nan 0.000 0.536 78 I N 2.047 122.767 120.570 0.250 0.000 2.447 78 I HA 0.197 4.393 4.170 0.043 0.000 0.287 78 I C -0.972 175.240 176.117 0.158 0.000 1.023 78 I CA -0.701 60.682 61.300 0.137 0.000 1.083 78 I CB 1.779 39.819 38.000 0.066 0.000 1.245 78 I HN 0.401 nan 8.210 nan 0.000 0.434 79 N N 7.388 126.148 118.700 0.100 0.000 2.400 79 N HA 0.567 5.332 4.740 0.043 0.000 0.288 79 N C -1.051 174.382 175.510 -0.128 0.000 1.024 79 N CA -0.464 52.576 53.050 -0.017 0.000 0.894 79 N CB 2.429 40.814 38.487 -0.170 0.000 1.173 79 N HN 0.420 nan 8.380 nan 0.000 0.487 80 L N 3.045 124.205 121.223 -0.106 0.000 2.276 80 L HA 0.553 4.919 4.340 0.043 0.000 0.286 80 L C -0.200 176.569 176.870 -0.168 0.000 1.024 80 L CA -0.425 54.357 54.840 -0.096 0.000 0.826 80 L CB 0.759 42.818 42.059 -0.001 0.000 1.211 80 L HN 0.338 nan 8.230 nan 0.000 0.422 81 I N 5.039 125.471 120.570 -0.229 0.000 2.437 81 I HA 0.343 4.538 4.170 0.043 0.000 0.279 81 I C -2.377 173.700 176.117 -0.066 0.000 1.028 81 I CA -1.911 59.245 61.300 -0.240 0.000 1.142 81 I CB 1.629 39.372 38.000 -0.428 0.000 1.266 81 I HN 0.296 nan 8.210 nan 0.000 0.461 82 P HA 0.232 nan 4.420 nan 0.000 0.284 82 P C -0.871 176.454 177.300 0.041 0.000 1.253 82 P CA -0.491 62.632 63.100 0.038 0.000 0.800 82 P CB 0.927 32.667 31.700 0.066 0.000 0.961 83 N N 2.398 121.115 118.700 0.028 0.000 2.581 83 N HA 0.098 4.863 4.740 0.043 0.000 0.279 83 N C 0.479 176.007 175.510 0.030 0.000 1.124 83 N CA -0.310 52.759 53.050 0.031 0.000 0.833 83 N CB 1.056 39.557 38.487 0.023 0.000 1.338 83 N HN 0.142 nan 8.380 nan 0.000 0.533 84 K N 1.619 122.039 120.400 0.034 0.000 2.148 84 K HA -0.122 4.224 4.320 0.043 0.000 0.204 84 K C 1.074 177.693 176.600 0.031 0.000 1.050 84 K CA 1.253 57.559 56.287 0.031 0.000 0.942 84 K CB 0.368 32.884 32.500 0.028 0.000 0.724 84 K HN 0.460 nan 8.250 nan 0.000 0.446 85 Q N 1.038 120.858 119.800 0.032 0.000 2.020 85 Q HA -0.145 4.220 4.340 0.043 0.000 0.202 85 Q C 1.468 177.491 176.000 0.039 0.000 0.982 85 Q CA 1.689 57.511 55.803 0.033 0.000 0.838 85 Q CB -0.023 28.735 28.738 0.033 0.000 0.899 85 Q HN 0.235 nan 8.270 nan 0.000 0.423 86 D N -0.600 119.826 120.400 0.042 0.000 2.347 86 D HA -0.022 4.644 4.640 0.043 0.000 0.213 86 D C -0.052 176.287 176.300 0.065 0.000 0.985 86 D CA 0.220 54.254 54.000 0.057 0.000 0.879 86 D CB 0.041 40.872 40.800 0.050 0.000 0.919 86 D HN 0.144 nan 8.370 nan 0.000 0.526 87 R N 0.797 121.324 120.500 0.045 0.000 3.333 87 R HA -0.169 4.196 4.340 0.043 0.000 0.256 87 R C -0.949 175.362 176.300 0.018 0.000 1.010 87 R CA 0.931 57.055 56.100 0.040 0.000 0.680 87 R CB -2.137 28.193 30.300 0.051 0.000 1.102 87 R HN 0.323 nan 8.270 nan 0.000 0.440 88 T N -1.802 112.742 114.554 -0.016 0.000 2.863 88 T HA 0.614 4.990 4.350 0.043 0.000 0.285 88 T C -0.454 174.213 174.700 -0.055 0.000 1.009 88 T CA -1.140 60.904 62.100 -0.093 0.000 0.989 88 T CB 2.234 71.000 68.868 -0.170 0.000 1.004 88 T HN 0.152 nan 8.240 nan 0.000 0.455 89 L N 2.386 123.571 121.223 -0.064 0.000 2.305 89 L HA 0.670 5.036 4.340 0.043 0.000 0.284 89 L C -0.485 176.351 176.870 -0.057 0.000 1.013 89 L CA -0.030 54.797 54.840 -0.021 0.000 0.819 89 L CB 1.687 43.781 42.059 0.059 0.000 1.227 89 L HN 0.948 nan 8.230 nan 0.000 0.417 90 T N 6.251 120.763 114.554 -0.069 0.000 2.779 90 T HA 0.615 4.990 4.350 0.043 0.000 0.280 90 T C -0.363 174.286 174.700 -0.085 0.000 0.987 90 T CA -0.063 61.986 62.100 -0.086 0.000 0.966 90 T CB 0.906 69.710 68.868 -0.107 0.000 0.933 90 T HN 0.342 nan 8.240 nan 0.000 0.442 91 I N 3.553 124.089 120.570 -0.057 0.000 2.328 91 I HA 0.358 4.554 4.170 0.043 0.000 0.287 91 I C -0.327 175.756 176.117 -0.056 0.000 1.012 91 I CA -0.549 60.719 61.300 -0.053 0.000 1.195 91 I CB 1.373 39.357 38.000 -0.027 0.000 1.350 91 I HN 0.327 nan 8.210 nan 0.000 0.464 92 V N 5.376 125.247 119.914 -0.070 0.000 2.435 92 V HA 0.581 4.727 4.120 0.043 0.000 0.290 92 V C -0.520 175.548 176.094 -0.044 0.000 1.030 92 V CA -0.627 61.640 62.300 -0.055 0.000 0.881 92 V CB 1.621 33.410 31.823 -0.056 0.000 0.983 92 V HN 0.851 nan 8.190 nan 0.000 0.445 93 D N 1.054 121.407 120.400 -0.078 0.000 2.490 93 D HA 0.498 5.163 4.640 0.043 0.000 0.232 93 D C 0.288 176.472 176.300 -0.192 0.000 1.053 93 D CA -0.465 53.451 54.000 -0.141 0.000 0.914 93 D CB 1.886 42.592 40.800 -0.157 0.000 1.431 93 D HN 0.512 nan 8.370 nan 0.000 0.483 94 T N -1.688 112.679 114.554 -0.312 0.000 3.264 94 T HA 0.456 4.832 4.350 0.043 0.000 0.257 94 T C 0.986 175.542 174.700 -0.239 0.000 0.976 94 T CA -0.511 61.414 62.100 -0.290 0.000 0.908 94 T CB -0.376 68.243 68.868 -0.416 0.000 1.082 94 T HN 0.527 nan 8.240 nan 0.000 0.567 95 G N 1.258 109.925 108.800 -0.222 0.000 2.486 95 G HA2 0.392 4.377 3.960 0.043 0.000 0.272 95 G HA3 0.392 4.377 3.960 0.043 0.000 0.272 95 G C 0.829 175.634 174.900 -0.158 0.000 1.426 95 G CA -0.553 44.427 45.100 -0.200 0.000 1.058 95 G HN 0.325 nan 8.290 nan 0.000 0.531 96 I N 0.110 120.598 120.570 -0.136 0.000 2.454 96 I HA 0.168 4.364 4.170 0.043 0.000 0.254 96 I C 1.520 177.556 176.117 -0.136 0.000 1.156 96 I CA 1.985 63.194 61.300 -0.150 0.000 1.433 96 I CB -0.623 37.330 38.000 -0.078 0.000 1.082 96 I HN 1.097 nan 8.210 nan 0.000 0.432 97 G N 0.290 109.056 108.800 -0.056 0.000 2.828 97 G HA2 -0.243 3.743 3.960 0.043 0.000 0.463 97 G HA3 -0.243 3.743 3.960 0.043 0.000 0.463 97 G C -0.379 174.594 174.900 0.121 0.000 1.394 97 G CA -0.083 45.029 45.100 0.020 0.000 0.862 97 G HN 0.262 nan 8.290 nan 0.000 0.540 98 M N 0.990 120.649 119.600 0.097 0.000 2.395 98 M HA 0.478 4.984 4.480 0.043 0.000 0.307 98 M C 0.771 177.084 176.300 0.022 0.000 1.091 98 M CA -0.405 54.904 55.300 0.015 0.000 0.919 98 M CB 2.524 35.055 32.600 -0.115 0.000 1.662 98 M HN 1.053 nan 8.290 nan 0.000 0.440 99 T N -1.623 112.848 114.554 -0.138 0.000 2.788 99 T HA 0.258 4.634 4.350 0.043 0.000 0.287 99 T C 0.970 175.548 174.700 -0.204 0.000 1.007 99 T CA -0.599 61.422 62.100 -0.133 0.000 1.005 99 T CB 1.287 69.996 68.868 -0.265 0.000 1.012 99 T HN 0.786 nan 8.240 nan 0.000 0.530 100 K N 0.433 120.628 120.400 -0.341 0.000 2.113 100 K HA -0.165 4.180 4.320 0.043 0.000 0.208 100 K C 2.458 178.874 176.600 -0.307 0.000 1.047 100 K CA 1.438 57.379 56.287 -0.578 0.000 0.928 100 K CB -0.787 31.325 32.500 -0.648 0.000 0.716 100 K HN 0.755 nan 8.250 nan 0.000 0.446 101 A N 1.465 124.162 122.820 -0.205 0.000 1.902 101 A HA -0.198 4.148 4.320 0.043 0.000 0.217 101 A C 1.665 179.157 177.584 -0.152 0.000 1.181 101 A CA 1.879 53.825 52.037 -0.151 0.000 0.623 101 A CB -0.516 18.418 19.000 -0.111 0.000 0.818 101 A HN 0.312 nan 8.150 nan 0.000 0.443 102 D N 0.263 120.561 120.400 -0.171 0.000 2.127 102 D HA -0.185 4.481 4.640 0.043 0.000 0.190 102 D C 1.944 178.129 176.300 -0.191 0.000 1.000 102 D CA 1.525 55.422 54.000 -0.172 0.000 0.839 102 D CB -0.479 40.210 40.800 -0.185 0.000 0.955 102 D HN 0.443 nan 8.370 nan 0.000 0.446 103 L N 0.057 121.149 121.223 -0.218 0.000 2.083 103 L HA -0.141 4.225 4.340 0.043 0.000 0.209 103 L C 2.497 179.282 176.870 -0.142 0.000 1.083 103 L CA 0.840 55.556 54.840 -0.206 0.000 0.752 103 L CB -0.189 41.787 42.059 -0.139 0.000 0.899 103 L HN 0.057 nan 8.230 nan 0.000 0.433 104 I N -1.435 119.023 120.570 -0.187 0.000 2.810 104 I HA -0.080 4.116 4.170 0.043 0.000 0.262 104 I C 1.901 177.960 176.117 -0.097 0.000 1.131 104 I CA 0.510 61.661 61.300 -0.248 0.000 1.453 104 I CB -0.005 37.713 38.000 -0.470 0.000 1.161 104 I HN 0.248 nan 8.210 nan 0.000 0.444 105 N N 0.236 118.887 118.700 -0.082 0.000 2.622 105 N HA 0.042 4.807 4.740 0.043 0.000 0.213 105 N C 1.454 176.951 175.510 -0.022 0.000 1.037 105 N CA 0.604 53.636 53.050 -0.030 0.000 0.999 105 N CB -0.385 38.082 38.487 -0.033 0.000 1.342 105 N HN 0.104 nan 8.380 nan 0.000 0.465 106 N N 1.779 120.447 118.700 -0.053 0.000 2.106 106 N HA -0.005 4.761 4.740 0.043 0.000 0.188 106 N C 1.955 177.439 175.510 -0.043 0.000 1.029 106 N CA 0.718 53.739 53.050 -0.048 0.000 0.848 106 N CB -0.503 37.943 38.487 -0.067 0.000 1.007 106 N HN 0.200 nan 8.380 nan 0.000 0.423 107 L N 0.055 121.234 121.223 -0.073 0.000 2.201 107 L HA 0.012 4.377 4.340 0.043 0.000 0.212 107 L C 2.343 179.214 176.870 0.002 0.000 1.105 107 L CA 1.062 55.858 54.840 -0.072 0.000 0.775 107 L CB -0.704 41.253 42.059 -0.170 0.000 0.913 107 L HN 0.201 nan 8.230 nan 0.000 0.440 108 G N -0.791 108.031 108.800 0.037 0.000 2.421 108 G HA2 -0.176 3.810 3.960 0.043 0.000 0.217 108 G HA3 -0.176 3.810 3.960 0.043 0.000 0.217 108 G C 1.595 176.545 174.900 0.084 0.000 1.143 108 G CA 1.009 46.176 45.100 0.111 0.000 0.784 108 G HN 0.231 nan 8.290 nan 0.000 0.541 109 T N 1.512 116.097 114.554 0.052 0.000 2.674 109 T HA -0.075 4.301 4.350 0.043 0.000 0.265 109 T C 2.401 177.123 174.700 0.036 0.000 1.039 109 T CA 1.139 63.263 62.100 0.040 0.000 1.150 109 T CB -0.176 68.706 68.868 0.023 0.000 0.864 109 T HN 0.260 nan 8.240 nan 0.000 0.427 110 I N 1.439 122.025 120.570 0.026 0.000 2.252 110 I HA -0.123 4.073 4.170 0.043 0.000 0.245 110 I C 2.876 179.023 176.117 0.049 0.000 1.102 110 I CA 1.072 62.388 61.300 0.027 0.000 1.385 110 I CB -0.494 37.511 38.000 0.007 0.000 1.064 110 I HN 0.158 nan 8.210 nan 0.000 0.414 111 A N 0.440 123.300 122.820 0.067 0.000 2.070 111 A HA -0.219 4.127 4.320 0.043 0.000 0.220 111 A C 2.327 179.952 177.584 0.067 0.000 1.159 111 A CA 1.454 53.548 52.037 0.096 0.000 0.656 111 A CB -0.499 18.601 19.000 0.167 0.000 0.800 111 A HN 0.331 nan 8.150 nan 0.000 0.453 112 K N 0.210 120.645 120.400 0.057 0.000 2.002 112 K HA -0.148 4.197 4.320 0.043 0.000 0.209 112 K C 2.334 178.960 176.600 0.042 0.000 1.048 112 K CA 1.817 58.129 56.287 0.043 0.000 0.930 112 K CB -0.146 32.381 32.500 0.045 0.000 0.714 112 K HN 0.623 nan 8.250 nan 0.000 0.438 113 S N -0.136 115.594 115.700 0.050 0.000 2.383 113 S HA -0.081 4.414 4.470 0.043 0.000 0.227 113 S C 2.129 176.782 174.600 0.088 0.000 1.026 113 S CA 1.021 59.256 58.200 0.059 0.000 0.981 113 S CB -0.598 62.634 63.200 0.054 0.000 0.818 113 S HN 0.493 nan 8.310 nan 0.000 0.472 114 G N 1.748 110.610 108.800 0.103 0.000 2.418 114 G HA2 -0.161 3.825 3.960 0.043 0.000 0.217 114 G HA3 -0.161 3.825 3.960 0.043 0.000 0.217 114 G C 1.455 176.445 174.900 0.149 0.000 1.158 114 G CA 1.431 46.627 45.100 0.161 0.000 0.771 114 G HN 0.498 nan 8.290 nan 0.000 0.545 115 T N 0.979 115.590 114.554 0.094 0.000 2.684 115 T HA -0.085 4.290 4.350 0.043 0.000 0.267 115 T C 2.359 177.073 174.700 0.025 0.000 1.036 115 T CA 1.439 63.580 62.100 0.069 0.000 1.148 115 T CB -0.163 68.707 68.868 0.004 0.000 0.863 115 T HN 0.273 nan 8.240 nan 0.000 0.436 116 K N 1.200 121.610 120.400 0.017 0.000 2.032 116 K HA -0.053 4.292 4.320 0.043 0.000 0.209 116 K C 2.690 179.279 176.600 -0.018 0.000 1.048 116 K CA 1.397 57.680 56.287 -0.007 0.000 0.927 116 K CB -0.419 32.087 32.500 0.010 0.000 0.712 116 K HN 0.321 nan 8.250 nan 0.000 0.441 117 A N 1.297 124.139 122.820 0.038 0.000 1.902 117 A HA -0.178 4.168 4.320 0.043 0.000 0.217 117 A C 2.005 179.474 177.584 -0.192 0.000 1.181 117 A CA 1.190 53.268 52.037 0.068 0.000 0.623 117 A CB -0.645 18.528 19.000 0.289 0.000 0.818 117 A HN 0.323 nan 8.150 nan 0.000 0.443 118 F N 0.391 119.948 119.950 -0.656 0.000 2.134 118 F HA -0.164 4.386 4.527 0.038 0.000 0.299 118 F C 2.219 177.668 175.800 -0.586 0.000 1.097 118 F CA 1.607 58.891 58.000 -1.193 0.000 1.264 118 F CB -0.360 38.150 39.000 -0.818 0.000 1.001 118 F HN 0.090 nan 8.300 nan 0.000 0.479 119 M N 0.330 119.676 119.600 -0.425 0.000 2.106 119 M HA -0.231 4.274 4.480 0.043 0.000 0.259 119 M C 2.054 178.176 176.300 -0.297 0.000 1.068 119 M CA 1.725 56.795 55.300 -0.384 0.000 1.100 119 M CB -1.497 30.976 32.600 -0.212 0.000 1.351 119 M HN 0.263 nan 8.290 nan 0.000 0.404 120 E N 0.317 120.394 120.200 -0.205 0.000 2.028 120 E HA -0.105 4.270 4.350 0.043 0.000 0.191 120 E C 2.156 178.680 176.600 -0.126 0.000 0.988 120 E CA 1.279 57.604 56.400 -0.125 0.000 0.799 120 E CB -0.255 29.411 29.700 -0.056 0.000 0.755 120 E HN 0.519 nan 8.360 nan 0.000 0.447 121 A N 1.293 124.028 122.820 -0.143 0.000 1.927 121 A HA -0.230 4.115 4.320 0.043 0.000 0.220 121 A C 2.214 179.712 177.584 -0.144 0.000 1.185 121 A CA 1.428 53.416 52.037 -0.080 0.000 0.639 121 A CB -0.807 18.190 19.000 -0.004 0.000 0.820 121 A HN 0.159 nan 8.150 nan 0.000 0.451 122 L N -0.781 120.252 121.223 -0.317 0.000 2.093 122 L HA -0.210 4.156 4.340 0.043 0.000 0.208 122 L C 2.882 179.643 176.870 -0.182 0.000 1.085 122 L CA 1.167 55.821 54.840 -0.311 0.000 0.755 122 L CB -0.520 41.225 42.059 -0.522 0.000 0.904 122 L HN 0.419 nan 8.230 nan 0.000 0.435 123 Q N 0.067 119.769 119.800 -0.164 0.000 2.124 123 Q HA -0.119 4.247 4.340 0.043 0.000 0.202 123 Q C 2.158 178.121 176.000 -0.063 0.000 0.977 123 Q CA 1.604 57.346 55.803 -0.101 0.000 0.850 123 Q CB -0.443 28.240 28.738 -0.091 0.000 0.901 123 Q HN 0.503 nan 8.270 nan 0.000 0.429 124 A N 0.028 122.814 122.820 -0.056 0.000 2.259 124 A HA 0.379 4.724 4.320 0.043 0.000 0.208 124 A C 1.308 178.888 177.584 -0.007 0.000 1.201 124 A CA 0.859 52.883 52.037 -0.022 0.000 0.824 124 A CB -0.306 18.690 19.000 -0.006 0.000 0.838 124 A HN 0.454 nan 8.150 nan 0.000 0.485 125 G N -2.391 106.397 108.800 -0.019 0.000 2.148 125 G HA2 0.150 4.136 3.960 0.043 0.000 0.203 125 G HA3 0.150 4.136 3.960 0.043 0.000 0.203 125 G C 0.436 175.347 174.900 0.017 0.000 0.993 125 G CA 0.204 45.305 45.100 0.001 0.000 0.661 125 G HN 1.422 nan 8.290 nan 0.000 0.518 126 A N -0.603 122.222 122.820 0.008 0.000 2.249 126 A HA 0.722 5.068 4.320 0.043 0.000 0.281 126 A C 0.158 177.755 177.584 0.020 0.000 1.127 126 A CA 0.693 52.763 52.037 0.054 0.000 0.833 126 A CB 0.638 19.712 19.000 0.123 0.000 1.140 126 A HN 0.666 nan 8.150 nan 0.000 0.502 127 D N -1.863 118.583 120.400 0.076 0.000 2.575 127 D HA 0.497 5.162 4.640 0.043 0.000 0.236 127 D C 0.695 177.010 176.300 0.026 0.000 1.075 127 D CA -0.604 53.415 54.000 0.033 0.000 0.860 127 D CB 1.009 41.870 40.800 0.101 0.000 1.475 127 D HN 0.255 nan 8.370 nan 0.000 0.474 128 I N 1.387 121.808 120.570 -0.248 0.000 2.335 128 I HA -0.241 3.955 4.170 0.043 0.000 0.251 128 I C 2.142 178.246 176.117 -0.023 0.000 1.129 128 I CA 1.338 62.527 61.300 -0.184 0.000 1.402 128 I CB -0.168 37.421 38.000 -0.685 0.000 1.069 128 I HN 0.485 nan 8.210 nan 0.000 0.424 129 S N 0.395 116.080 115.700 -0.024 0.000 2.469 129 S HA -0.145 4.350 4.470 0.043 0.000 0.238 129 S C 1.726 176.364 174.600 0.063 0.000 0.998 129 S CA 0.864 59.111 58.200 0.080 0.000 0.957 129 S CB -0.477 62.821 63.200 0.164 0.000 0.764 129 S HN 0.467 nan 8.310 nan 0.000 0.514 130 M N 0.615 120.298 119.600 0.139 0.000 2.563 130 M HA 0.340 4.845 4.480 0.043 0.000 0.231 130 M C 1.685 178.069 176.300 0.140 0.000 1.136 130 M CA 0.104 55.512 55.300 0.180 0.000 1.026 130 M CB -0.432 32.362 32.600 0.323 0.000 1.597 130 M HN 0.346 nan 8.290 nan 0.000 0.495 131 I N 0.690 121.178 120.570 -0.136 0.000 2.335 131 I HA -0.207 3.989 4.170 0.043 0.000 0.251 131 I C 2.142 178.102 176.117 -0.261 0.000 1.129 131 I CA 1.554 62.459 61.300 -0.659 0.000 1.402 131 I CB -0.070 37.579 38.000 -0.585 0.000 1.069 131 I HN 0.343 nan 8.210 nan 0.000 0.424 132 G N -0.454 108.263 108.800 -0.138 0.000 2.443 132 G HA2 -0.219 3.766 3.960 0.043 0.000 0.219 132 G HA3 -0.219 3.766 3.960 0.043 0.000 0.219 132 G C 1.446 176.262 174.900 -0.140 0.000 1.131 132 G CA 0.299 45.334 45.100 -0.109 0.000 0.775 132 G HN 0.513 nan 8.290 nan 0.000 0.547 133 Q N -0.828 118.839 119.800 -0.222 0.000 2.488 133 Q HA 0.052 4.418 4.340 0.043 0.000 0.211 133 Q C 0.977 176.575 176.000 -0.670 0.000 0.967 133 Q CA 0.516 56.039 55.803 -0.467 0.000 0.926 133 Q CB -0.027 28.340 28.738 -0.618 0.000 0.992 133 Q HN 0.655 nan 8.270 nan 0.000 0.506 134 F N -1.472 118.405 119.950 -0.123 0.000 2.682 134 F HA 0.320 4.871 4.527 0.040 0.000 0.308 134 F C 1.347 177.101 175.800 -0.078 0.000 1.093 134 F CA 0.204 58.152 58.000 -0.086 0.000 1.244 134 F CB 0.950 39.894 39.000 -0.093 0.000 1.052 134 F HN 0.024 nan 8.300 nan 0.000 0.573 135 G N 1.048 109.858 108.800 0.016 0.000 2.153 135 G HA2 -0.276 3.710 3.960 0.043 0.000 0.252 135 G HA3 -0.276 3.710 3.960 0.043 0.000 0.252 135 G C 0.542 175.462 174.900 0.034 0.000 0.994 135 G CA 0.552 45.654 45.100 0.003 0.000 0.698 135 G HN 0.637 nan 8.290 nan 0.000 0.521 136 V N -2.680 117.263 119.914 0.048 0.000 2.988 136 V HA 0.700 4.846 4.120 0.043 0.000 0.356 136 V C 1.814 177.967 176.094 0.098 0.000 1.380 136 V CA 1.011 63.390 62.300 0.132 0.000 1.184 136 V CB 0.137 32.064 31.823 0.174 0.000 1.204 136 V HN 0.773 nan 8.190 nan 0.000 0.530 137 G N 0.488 109.290 108.800 0.003 0.000 2.498 137 G HA2 -0.243 3.743 3.960 0.043 0.000 0.219 137 G HA3 -0.243 3.743 3.960 0.043 0.000 0.219 137 G C 1.105 176.003 174.900 -0.004 0.000 1.119 137 G CA 1.016 46.100 45.100 -0.027 0.000 0.766 137 G HN 0.626 nan 8.290 nan 0.000 0.552 138 F N 0.938 120.781 119.950 -0.179 0.000 2.154 138 F HA -0.171 4.381 4.527 0.042 0.000 0.301 138 F C 2.114 177.759 175.800 -0.259 0.000 1.087 138 F CA 1.195 59.015 58.000 -0.300 0.000 1.274 138 F CB -0.138 38.551 39.000 -0.518 0.000 1.009 138 F HN 0.213 nan 8.300 nan 0.000 0.485 139 Y N 0.493 120.765 120.300 -0.046 0.000 2.571 139 Y HA -0.086 4.488 4.550 0.041 0.000 0.294 139 Y C 2.801 178.696 175.900 -0.009 0.000 1.141 139 Y CA 0.918 58.993 58.100 -0.043 0.000 1.308 139 Y CB -1.141 37.347 38.460 0.046 0.000 1.002 139 Y HN 0.237 nan 8.280 nan 0.000 0.551 140 S N -0.380 115.351 115.700 0.052 0.000 2.500 140 S HA -0.181 4.314 4.470 0.043 0.000 0.239 140 S C 2.254 176.846 174.600 -0.013 0.000 0.989 140 S CA 0.577 58.809 58.200 0.053 0.000 0.951 140 S CB -0.596 62.631 63.200 0.045 0.000 0.759 140 S HN 0.375 nan 8.310 nan 0.000 0.523 141 A N 1.023 123.730 122.820 -0.188 0.000 1.958 141 A HA -0.113 4.232 4.320 0.043 0.000 0.221 141 A C 1.798 179.106 177.584 -0.461 0.000 1.178 141 A CA 1.586 53.389 52.037 -0.390 0.000 0.642 141 A CB -1.188 17.391 19.000 -0.701 0.000 0.816 141 A HN 0.692 nan 8.150 nan 0.000 0.453 142 Y N -0.175 120.046 120.300 -0.132 0.000 2.578 142 Y HA 0.095 4.670 4.550 0.042 0.000 0.297 142 Y C 1.901 177.765 175.900 -0.061 0.000 1.176 142 Y CA 0.311 58.371 58.100 -0.067 0.000 1.315 142 Y CB -0.361 38.100 38.460 0.002 0.000 1.031 142 Y HN 0.209 nan 8.280 nan 0.000 0.524 143 L N -0.601 120.627 121.223 0.008 0.000 2.079 143 L HA -0.194 4.172 4.340 0.043 0.000 0.210 143 L C 2.030 178.836 176.870 -0.106 0.000 1.081 143 L CA 1.709 56.543 54.840 -0.009 0.000 0.752 143 L CB -0.452 41.624 42.059 0.029 0.000 0.896 143 L HN 0.319 nan 8.230 nan 0.000 0.433 144 V N -5.182 114.549 119.914 -0.304 0.000 3.612 144 V HA 0.475 4.620 4.120 0.043 0.000 0.268 144 V C 0.663 176.598 176.094 -0.265 0.000 1.365 144 V CA 0.054 62.137 62.300 -0.362 0.000 1.044 144 V CB 0.180 31.493 31.823 -0.850 0.000 0.820 144 V HN 0.121 nan 8.190 nan 0.000 0.444 145 A N 1.450 124.105 122.820 -0.275 0.000 2.318 145 A HA 0.660 5.005 4.320 0.043 0.000 0.324 145 A C 0.940 178.486 177.584 -0.064 0.000 1.170 145 A CA 0.137 52.050 52.037 -0.208 0.000 0.810 145 A CB 1.205 19.993 19.000 -0.353 0.000 1.198 145 A HN 0.533 nan 8.150 nan 0.000 0.484 146 E N 1.970 122.189 120.200 0.031 0.000 2.158 146 E HA -0.026 4.350 4.350 0.043 0.000 0.191 146 E C 0.548 177.252 176.600 0.172 0.000 0.982 146 E CA 0.926 57.393 56.400 0.111 0.000 0.823 146 E CB 0.131 29.880 29.700 0.080 0.000 0.766 146 E HN 0.494 nan 8.360 nan 0.000 0.468 147 K N 0.543 121.029 120.400 0.144 0.000 2.469 147 K HA 0.432 4.778 4.320 0.043 0.000 0.254 147 K C -1.810 174.923 176.600 0.221 0.000 0.939 147 K CA -0.796 55.610 56.287 0.198 0.000 0.812 147 K CB 2.648 35.172 32.500 0.040 0.000 1.301 147 K HN -0.039 nan 8.250 nan 0.000 0.433 148 V N 2.443 122.514 119.914 0.261 0.000 2.487 148 V HA 0.415 4.560 4.120 0.043 0.000 0.298 148 V C -0.749 175.624 176.094 0.464 0.000 1.028 148 V CA -0.734 61.726 62.300 0.267 0.000 0.860 148 V CB 1.827 33.728 31.823 0.130 0.000 0.991 148 V HN 0.868 nan 8.190 nan 0.000 0.427 149 T N 4.124 118.924 114.554 0.411 0.000 2.779 149 T HA 0.611 4.987 4.350 0.043 0.000 0.280 149 T C -0.442 174.488 174.700 0.383 0.000 0.987 149 T CA -0.425 61.926 62.100 0.419 0.000 0.966 149 T CB 1.653 70.747 68.868 0.375 0.000 0.933 149 T HN 0.354 nan 8.240 nan 0.000 0.442 150 V N 5.196 125.401 119.914 0.486 0.000 2.378 150 V HA 0.416 4.561 4.120 0.043 0.000 0.288 150 V C -0.438 175.800 176.094 0.240 0.000 1.016 150 V CA -0.937 61.544 62.300 0.301 0.000 0.840 150 V CB 1.281 33.207 31.823 0.172 0.000 0.994 150 V HN 0.740 nan 8.190 nan 0.000 0.431 151 I N 3.897 124.556 120.570 0.148 0.000 2.331 151 I HA 0.557 4.753 4.170 0.043 0.000 0.292 151 I C 0.252 176.415 176.117 0.078 0.000 0.998 151 I CA 0.148 61.520 61.300 0.121 0.000 1.267 151 I CB 1.266 39.319 38.000 0.088 0.000 1.386 151 I HN 0.599 nan 8.210 nan 0.000 0.476 152 T N 5.576 120.187 114.554 0.095 0.000 2.956 152 T HA 0.530 4.906 4.350 0.043 0.000 0.312 152 T C -1.042 173.713 174.700 0.091 0.000 1.151 152 T CA -0.639 61.502 62.100 0.070 0.000 1.024 152 T CB 1.661 70.558 68.868 0.048 0.000 1.140 152 T HN 0.584 nan 8.240 nan 0.000 0.473 153 K N 2.843 123.278 120.400 0.059 0.000 2.578 153 K HA 0.451 4.796 4.320 0.043 0.000 0.250 153 K C -1.488 175.158 176.600 0.077 0.000 0.955 153 K CA -0.730 55.593 56.287 0.059 0.000 0.825 153 K CB 0.772 33.277 32.500 0.009 0.000 1.151 153 K HN 0.687 nan 8.250 nan 0.000 0.432 154 H N 3.530 122.615 119.070 0.025 0.000 2.499 154 H HA 0.350 4.932 4.556 0.042 0.000 0.340 154 H C 0.202 175.537 175.328 0.011 0.000 1.148 154 H CA -0.317 55.739 56.048 0.014 0.000 1.215 154 H CB 1.608 31.386 29.762 0.028 0.000 1.529 154 H HN 0.675 nan 8.280 nan 0.000 0.510 155 N N 1.944 120.585 118.700 -0.098 0.000 2.094 155 N HA -0.209 4.556 4.740 0.043 0.000 0.191 155 N C 0.899 176.506 175.510 0.162 0.000 1.023 155 N CA 1.915 54.972 53.050 0.012 0.000 0.857 155 N CB -0.207 38.227 38.487 -0.088 0.000 1.013 155 N HN 0.692 nan 8.380 nan 0.000 0.426 156 D N -1.205 119.410 120.400 0.357 0.000 2.349 156 D HA 0.050 4.716 4.640 0.043 0.000 0.224 156 D C 0.022 176.397 176.300 0.125 0.000 1.029 156 D CA 0.211 54.316 54.000 0.176 0.000 0.879 156 D CB 0.210 41.086 40.800 0.126 0.000 0.906 156 D HN 0.008 nan 8.370 nan 0.000 0.528 157 D N -0.676 119.815 120.400 0.152 0.000 2.652 157 D HA 0.277 4.943 4.640 0.043 0.000 0.285 157 D C -0.652 175.685 176.300 0.062 0.000 1.173 157 D CA -0.653 53.431 54.000 0.141 0.000 0.981 157 D CB 1.656 42.591 40.800 0.224 0.000 1.440 157 D HN -0.044 nan 8.370 nan 0.000 0.485 158 E N 0.012 120.183 120.200 -0.048 0.000 2.351 158 E HA 0.202 4.578 4.350 0.043 0.000 0.255 158 E C -0.326 176.007 176.600 -0.446 0.000 1.188 158 E CA -0.441 55.781 56.400 -0.297 0.000 0.940 158 E CB 0.929 30.349 29.700 -0.467 0.000 1.094 158 E HN 0.194 nan 8.360 nan 0.000 0.474 159 Q N 1.139 120.717 119.800 -0.370 0.000 2.286 159 Q HA 0.151 4.516 4.340 0.043 0.000 0.257 159 Q C -1.622 174.144 176.000 -0.390 0.000 0.941 159 Q CA 0.004 55.660 55.803 -0.244 0.000 0.912 159 Q CB 0.400 29.073 28.738 -0.108 0.000 1.192 159 Q HN 0.356 nan 8.270 nan 0.000 0.410 160 Y N 0.933 121.276 120.300 0.070 0.000 2.485 160 Y HA 0.641 5.216 4.550 0.043 0.000 0.345 160 Y C -0.250 175.724 175.900 0.124 0.000 0.998 160 Y CA -0.982 57.176 58.100 0.097 0.000 1.059 160 Y CB 2.181 40.703 38.460 0.104 0.000 1.234 160 Y HN 0.667 nan 8.280 nan 0.000 0.461 161 A N 2.511 125.519 122.820 0.312 0.000 2.287 161 A HA 0.496 4.842 4.320 0.043 0.000 0.317 161 A C -1.695 176.100 177.584 0.352 0.000 1.220 161 A CA -0.547 51.658 52.037 0.280 0.000 0.835 161 A CB 0.164 19.282 19.000 0.197 0.000 1.180 161 A HN 0.859 nan 8.150 nan 0.000 0.500 162 W N 2.234 123.638 121.300 0.173 0.000 2.496 162 W HA 0.651 5.337 4.660 0.044 0.000 0.327 162 W C -0.212 176.440 176.519 0.221 0.000 1.086 162 W CA -0.183 57.277 57.345 0.192 0.000 1.222 162 W CB 0.958 30.482 29.460 0.107 0.000 1.304 162 W HN 0.739 nan 8.180 nan 0.000 0.547 163 E N 3.668 123.704 120.200 -0.273 0.000 2.352 163 E HA 0.477 4.852 4.350 0.043 0.000 0.280 163 E C -1.783 174.493 176.600 -0.541 0.000 0.930 163 E CA -0.629 55.633 56.400 -0.230 0.000 0.765 163 E CB 2.136 31.834 29.700 -0.003 0.000 1.219 163 E HN 0.258 nan 8.360 nan 0.000 0.434 164 S N 1.375 116.924 115.700 -0.251 0.000 2.535 164 S HA 0.369 4.865 4.470 0.043 0.000 0.272 164 S C -0.989 173.775 174.600 0.274 0.000 1.149 164 S CA -0.527 57.674 58.200 0.002 0.000 0.888 164 S CB 1.637 64.907 63.200 0.117 0.000 1.110 164 S HN 0.348 nan 8.310 nan 0.000 0.463 165 S N 2.686 118.508 115.700 0.203 0.000 2.588 165 S HA 0.642 5.137 4.470 0.043 0.000 0.245 165 S C 0.766 175.464 174.600 0.163 0.000 1.021 165 S CA 0.170 58.513 58.200 0.237 0.000 1.006 165 S CB -0.109 63.163 63.200 0.121 0.000 0.830 165 S HN 1.566 nan 8.310 nan 0.000 0.468 166 A N 1.283 124.171 122.820 0.114 0.000 5.823 166 A HA 0.124 4.470 4.320 0.043 0.000 0.273 166 A C 1.403 179.044 177.584 0.094 0.000 2.094 166 A CA 0.569 52.612 52.037 0.010 0.000 0.713 166 A CB -1.796 17.078 19.000 -0.210 0.000 1.132 166 A HN 1.826 nan 8.150 nan 0.000 0.363 167 G N -2.262 106.568 108.800 0.050 0.000 2.148 167 G HA2 0.351 4.337 3.960 0.043 0.000 0.254 167 G HA3 0.351 4.337 3.960 0.043 0.000 0.254 167 G C 1.371 176.326 174.900 0.092 0.000 0.981 167 G CA 1.021 46.155 45.100 0.056 0.000 0.670 167 G HN 3.194 nan 8.290 nan 0.000 0.528 168 G N -2.069 106.841 108.800 0.183 0.000 2.194 168 G HA2 0.191 4.177 3.960 0.043 0.000 0.236 168 G HA3 0.191 4.177 3.960 0.043 0.000 0.236 168 G C 0.557 175.625 174.900 0.280 0.000 0.987 168 G CA 1.342 46.593 45.100 0.251 0.000 0.635 168 G HN 2.534 nan 8.290 nan 0.000 0.520 169 S N -0.435 115.375 115.700 0.184 0.000 2.599 169 S HA 0.917 5.413 4.470 0.043 0.000 0.287 169 S C -0.620 173.898 174.600 -0.137 0.000 1.105 169 S CA -0.319 57.825 58.200 -0.094 0.000 0.899 169 S CB 2.582 65.692 63.200 -0.149 0.000 1.100 169 S HN 1.669 nan 8.310 nan 0.000 0.482 170 F N -0.930 118.726 119.950 -0.490 0.000 2.613 170 F HA 0.887 5.440 4.527 0.044 0.000 0.314 170 F C -0.443 175.175 175.800 -0.302 0.000 1.075 170 F CA -0.770 56.911 58.000 -0.532 0.000 0.945 170 F CB 1.386 39.855 39.000 -0.885 0.000 1.310 170 F HN 0.781 nan 8.300 nan 0.000 0.467 171 T N -0.258 114.191 114.554 -0.174 0.000 2.912 171 T HA 0.824 5.200 4.350 0.043 0.000 0.288 171 T C -1.234 173.535 174.700 0.115 0.000 1.030 171 T CA -0.788 61.276 62.100 -0.061 0.000 1.020 171 T CB 1.680 70.504 68.868 -0.072 0.000 1.056 171 T HN 0.728 nan 8.240 nan 0.000 0.480 172 V N 2.604 122.673 119.914 0.258 0.000 2.709 172 V HA 0.761 4.907 4.120 0.043 0.000 0.308 172 V C -0.213 176.028 176.094 0.245 0.000 1.062 172 V CA -1.097 61.384 62.300 0.303 0.000 0.901 172 V CB 1.880 33.907 31.823 0.340 0.000 1.003 172 V HN 1.163 nan 8.190 nan 0.000 0.425 173 R N 0.792 121.442 120.500 0.250 0.000 2.808 173 R HA 0.711 5.077 4.340 0.043 0.000 0.272 173 R C -0.479 175.998 176.300 0.296 0.000 0.995 173 R CA -0.695 55.538 56.100 0.222 0.000 0.917 173 R CB 1.673 32.053 30.300 0.134 0.000 1.217 173 R HN 0.650 nan 8.270 nan 0.000 0.471 174 T N -0.776 113.913 114.554 0.226 0.000 2.853 174 T HA 0.053 4.428 4.350 0.043 0.000 0.298 174 T C 0.062 174.782 174.700 0.033 0.000 0.978 174 T CA -0.428 61.712 62.100 0.067 0.000 1.152 174 T CB 0.820 69.683 68.868 -0.008 0.000 0.914 174 T HN 0.590 nan 8.240 nan 0.000 0.539 179 P HA 0.088 nan 4.420 nan 0.000 0.271 179 P C 0.322 177.626 177.300 0.006 0.000 1.220 179 P CA 0.437 63.538 63.100 0.001 0.000 0.768 179 P CB 0.431 32.129 31.700 -0.003 0.000 0.848 180 M N 0.410 120.011 119.600 0.002 0.000 2.333 180 M HA 0.301 4.807 4.480 0.043 0.000 0.257 180 M C 1.128 177.425 176.300 -0.004 0.000 1.078 180 M CA 0.695 55.997 55.300 0.004 0.000 1.005 180 M CB 0.132 32.734 32.600 0.005 0.000 1.444 180 M HN 0.449 nan 8.290 nan 0.000 0.496 181 G N 2.275 111.069 108.800 -0.010 0.000 4.039 181 G HA2 -0.316 3.670 3.960 0.043 0.000 0.220 181 G HA3 -0.316 3.670 3.960 0.043 0.000 0.220 181 G C 0.252 175.133 174.900 -0.032 0.000 1.391 181 G CA 0.468 45.558 45.100 -0.017 0.000 0.920 181 G HN 0.697 nan 8.290 nan 0.000 0.599 182 R N 0.003 120.477 120.500 -0.043 0.000 2.764 182 R HA 0.546 4.912 4.340 0.043 0.000 0.250 182 R C -0.096 176.157 176.300 -0.077 0.000 1.122 182 R CA 0.711 56.773 56.100 -0.064 0.000 1.022 182 R CB 0.663 30.908 30.300 -0.093 0.000 1.266 182 R HN 2.264 nan 8.270 nan 0.000 0.454 183 G N 0.983 109.742 108.800 -0.069 0.000 2.325 183 G HA2 0.093 4.079 3.960 0.043 0.000 0.285 183 G HA3 0.093 4.079 3.960 0.043 0.000 0.285 183 G C -1.589 173.279 174.900 -0.053 0.000 1.303 183 G CA -0.455 44.596 45.100 -0.083 0.000 0.970 183 G HN 0.538 nan 8.290 nan 0.000 0.490 184 T N 0.224 114.740 114.554 -0.063 0.000 2.916 184 T HA 0.656 5.032 4.350 0.043 0.000 0.298 184 T C -0.701 173.977 174.700 -0.037 0.000 1.031 184 T CA -0.563 61.508 62.100 -0.048 0.000 0.993 184 T CB 2.086 70.908 68.868 -0.076 0.000 1.045 184 T HN 0.651 nan 8.240 nan 0.000 0.454 185 K N 2.322 122.716 120.400 -0.010 0.000 2.450 185 K HA 0.625 4.971 4.320 0.043 0.000 0.257 185 K C -1.271 175.343 176.600 0.023 0.000 0.953 185 K CA -0.576 55.708 56.287 -0.005 0.000 0.844 185 K CB 1.093 33.596 32.500 0.005 0.000 1.103 185 K HN 0.362 nan 8.250 nan 0.000 0.429 186 V N 6.575 126.499 119.914 0.017 0.000 2.348 186 V HA 0.349 4.495 4.120 0.043 0.000 0.270 186 V C -0.086 176.012 176.094 0.006 0.000 1.037 186 V CA -0.586 61.745 62.300 0.052 0.000 0.872 186 V CB 0.836 32.700 31.823 0.068 0.000 1.002 186 V HN 0.673 nan 8.190 nan 0.000 0.464 187 I N 6.433 127.009 120.570 0.010 0.000 2.307 187 I HA 0.357 4.552 4.170 0.043 0.000 0.289 187 I C -0.312 175.696 176.117 -0.181 0.000 1.021 187 I CA -0.306 60.931 61.300 -0.106 0.000 1.224 187 I CB 1.158 39.087 38.000 -0.119 0.000 1.376 187 I HN 0.369 nan 8.210 nan 0.000 0.470 188 L N 6.841 127.938 121.223 -0.210 0.000 2.268 188 L HA 0.299 4.664 4.340 0.043 0.000 0.289 188 L C -0.345 176.368 176.870 -0.262 0.000 1.064 188 L CA -0.613 54.097 54.840 -0.218 0.000 0.824 188 L CB -0.184 41.750 42.059 -0.209 0.000 1.202 188 L HN 0.538 nan 8.230 nan 0.000 0.433 189 H N 3.969 123.004 119.070 -0.057 0.000 3.004 189 H HA 0.285 4.867 4.556 0.043 0.000 0.267 189 H C -0.123 175.173 175.328 -0.054 0.000 1.165 189 H CA -0.282 55.748 56.048 -0.030 0.000 1.450 189 H CB 0.174 29.937 29.762 0.002 0.000 1.488 189 H HN 0.426 nan 8.280 nan 0.000 0.478 190 L N 2.744 123.979 121.223 0.019 0.000 2.439 190 L HA 0.127 4.493 4.340 0.043 0.000 0.269 190 L C 0.741 177.623 176.870 0.019 0.000 1.179 190 L CA -0.338 54.492 54.840 -0.018 0.000 0.828 190 L CB 0.491 42.545 42.059 -0.009 0.000 1.106 190 L HN 0.524 nan 8.230 nan 0.000 0.467 191 K N 1.240 121.643 120.400 0.005 0.000 2.380 191 K HA -0.056 4.289 4.320 0.043 0.000 0.267 191 K C 1.153 177.772 176.600 0.031 0.000 0.990 191 K CA 0.095 56.397 56.287 0.025 0.000 0.946 191 K CB 0.574 33.088 32.500 0.023 0.000 0.937 191 K HN 0.672 nan 8.250 nan 0.000 0.491 192 E N 1.362 121.581 120.200 0.033 0.000 2.204 192 E HA -0.224 4.151 4.350 0.043 0.000 0.195 192 E C 0.545 177.160 176.600 0.025 0.000 0.990 192 E CA 1.601 58.019 56.400 0.029 0.000 0.821 192 E CB -0.014 29.703 29.700 0.027 0.000 0.750 192 E HN 0.620 nan 8.360 nan 0.000 0.477 193 D N 0.120 120.537 120.400 0.029 0.000 2.328 193 D HA -0.066 4.599 4.640 0.043 0.000 0.221 193 D C 0.807 177.123 176.300 0.026 0.000 1.072 193 D CA 0.099 54.114 54.000 0.025 0.000 0.850 193 D CB 0.155 40.973 40.800 0.031 0.000 0.922 193 D HN 0.114 nan 8.370 nan 0.000 0.516 194 Q N 0.275 120.100 119.800 0.042 0.000 2.175 194 Q HA 0.098 4.464 4.340 0.043 0.000 0.225 194 Q C 1.033 177.082 176.000 0.081 0.000 0.837 194 Q CA 0.187 56.044 55.803 0.090 0.000 1.032 194 Q CB 0.696 29.509 28.738 0.125 0.000 1.137 194 Q HN 0.456 nan 8.270 nan 0.000 0.483 195 T N -2.768 111.792 114.554 0.010 0.000 3.118 195 T HA -0.082 4.294 4.350 0.043 0.000 0.260 195 T C 1.429 176.095 174.700 -0.057 0.000 1.139 195 T CA 0.630 62.732 62.100 0.005 0.000 1.085 195 T CB 0.012 68.883 68.868 0.005 0.000 0.934 195 T HN 0.471 nan 8.240 nan 0.000 0.518 196 E N 0.422 120.510 120.200 -0.186 0.000 2.267 196 E HA -0.235 4.141 4.350 0.043 0.000 0.197 196 E C 0.909 177.325 176.600 -0.306 0.000 0.998 196 E CA 1.056 57.278 56.400 -0.296 0.000 0.830 196 E CB -0.732 28.695 29.700 -0.454 0.000 0.751 196 E HN 0.642 nan 8.360 nan 0.000 0.491 197 Y N 0.625 120.959 120.300 0.056 0.000 2.529 197 Y HA 0.176 4.750 4.550 0.040 0.000 0.290 197 Y C 1.644 177.590 175.900 0.076 0.000 1.177 197 Y CA 0.309 58.471 58.100 0.104 0.000 1.305 197 Y CB 0.130 38.688 38.460 0.162 0.000 1.047 197 Y HN 0.039 nan 8.280 nan 0.000 0.522 198 L N -0.534 120.761 121.223 0.119 0.000 2.607 198 L HA 0.129 4.494 4.340 0.043 0.000 0.228 198 L C 0.291 177.195 176.870 0.057 0.000 1.123 198 L CA 0.239 55.129 54.840 0.083 0.000 0.890 198 L CB 0.102 42.194 42.059 0.054 0.000 1.103 198 L HN 0.064 nan 8.230 nan 0.000 0.468 199 E N 0.347 120.570 120.200 0.038 0.000 2.249 199 E HA 0.038 4.413 4.350 0.043 0.000 0.280 199 E C 0.441 177.061 176.600 0.034 0.000 1.016 199 E CA -0.192 56.219 56.400 0.018 0.000 0.830 199 E CB 1.789 31.478 29.700 -0.018 0.000 1.081 199 E HN 0.085 nan 8.360 nan 0.000 0.395 200 E N 3.210 123.429 120.200 0.030 0.000 2.028 200 E HA -0.215 4.161 4.350 0.043 0.000 0.191 200 E C 1.786 178.402 176.600 0.026 0.000 0.988 200 E CA 1.151 57.573 56.400 0.036 0.000 0.799 200 E CB 0.185 29.904 29.700 0.031 0.000 0.755 200 E HN 0.452 nan 8.360 nan 0.000 0.447 201 R N 0.103 120.611 120.500 0.012 0.000 2.193 201 R HA -0.098 4.268 4.340 0.043 0.000 0.229 201 R C 2.226 178.529 176.300 0.005 0.000 1.110 201 R CA 1.273 57.376 56.100 0.004 0.000 0.988 201 R CB -0.271 30.026 30.300 -0.004 0.000 0.871 201 R HN -0.053 nan 8.270 nan 0.000 0.458 202 R N 1.583 122.088 120.500 0.009 0.000 2.075 202 R HA 0.122 4.488 4.340 0.043 0.000 0.226 202 R C 1.969 178.311 176.300 0.069 0.000 1.114 202 R CA 1.223 57.333 56.100 0.017 0.000 0.972 202 R CB -0.341 29.940 30.300 -0.031 0.000 0.869 202 R HN 0.298 nan 8.270 nan 0.000 0.437 203 I N 0.446 121.067 120.570 0.085 0.000 2.252 203 I HA -0.223 3.973 4.170 0.043 0.000 0.245 203 I C 2.315 178.459 176.117 0.044 0.000 1.102 203 I CA 1.290 62.647 61.300 0.094 0.000 1.385 203 I CB -0.248 37.810 38.000 0.096 0.000 1.064 203 I HN 0.171 nan 8.210 nan 0.000 0.414 204 K N 0.787 121.204 120.400 0.029 0.000 2.032 204 K HA -0.267 4.078 4.320 0.043 0.000 0.209 204 K C 2.134 178.727 176.600 -0.012 0.000 1.048 204 K CA 1.809 58.099 56.287 0.006 0.000 0.927 204 K CB -0.114 32.388 32.500 0.004 0.000 0.712 204 K HN 0.268 nan 8.250 nan 0.000 0.441 205 E N 0.617 120.813 120.200 -0.007 0.000 2.049 205 E HA -0.241 4.135 4.350 0.043 0.000 0.198 205 E C 1.912 178.489 176.600 -0.040 0.000 1.007 205 E CA 1.775 58.160 56.400 -0.025 0.000 0.809 205 E CB -0.109 29.584 29.700 -0.011 0.000 0.749 205 E HN 0.313 nan 8.360 nan 0.000 0.450 206 I N 0.447 121.019 120.570 0.003 0.000 2.202 206 I HA -0.238 3.958 4.170 0.043 0.000 0.242 206 I C 2.475 178.583 176.117 -0.015 0.000 1.091 206 I CA 0.636 61.947 61.300 0.019 0.000 1.368 206 I CB -0.245 37.799 38.000 0.074 0.000 1.058 206 I HN 0.056 nan 8.210 nan 0.000 0.410 207 V N 1.235 121.134 119.914 -0.024 0.000 2.332 207 V HA -0.336 3.810 4.120 0.043 0.000 0.248 207 V C 2.564 178.613 176.094 -0.076 0.000 1.055 207 V CA 2.172 64.449 62.300 -0.038 0.000 1.038 207 V CB -0.771 31.035 31.823 -0.028 0.000 0.651 207 V HN 0.439 nan 8.190 nan 0.000 0.450 208 K N 0.405 120.750 120.400 -0.092 0.000 2.026 208 K HA -0.236 4.110 4.320 0.043 0.000 0.208 208 K C 2.312 178.806 176.600 -0.177 0.000 1.048 208 K CA 1.880 58.089 56.287 -0.130 0.000 0.929 208 K CB -0.182 32.255 32.500 -0.104 0.000 0.713 208 K HN 0.383 nan 8.250 nan 0.000 0.439 209 K N -0.893 119.381 120.400 -0.211 0.000 2.097 209 K HA -0.155 4.191 4.320 0.043 0.000 0.205 209 K C 1.483 177.866 176.600 -0.362 0.000 1.050 209 K CA 1.455 57.537 56.287 -0.343 0.000 0.938 209 K CB 0.100 32.292 32.500 -0.513 0.000 0.718 209 K HN 0.343 nan 8.250 nan 0.000 0.442 210 H N -2.035 116.991 119.070 -0.074 0.000 3.017 210 H HA 0.248 4.822 4.556 0.029 0.000 0.255 210 H C 0.495 175.781 175.328 -0.069 0.000 0.990 210 H CA 0.235 56.245 56.048 -0.063 0.000 1.205 210 H CB 1.265 30.986 29.762 -0.069 0.000 1.460 210 H HN 0.002 nan 8.280 nan 0.000 0.478 211 S N 0.823 116.528 115.700 0.008 0.000 2.741 211 S HA 0.046 4.542 4.470 0.043 0.000 0.247 211 S C 1.590 176.134 174.600 -0.093 0.000 1.050 211 S CA -0.220 57.970 58.200 -0.017 0.000 1.025 211 S CB 1.225 64.418 63.200 -0.012 0.000 0.897 211 S HN 0.329 nan 8.310 nan 0.000 0.508 212 Q N 0.422 120.082 119.800 -0.234 0.000 2.234 212 Q HA -0.056 4.310 4.340 0.043 0.000 0.206 212 Q C -0.028 175.639 176.000 -0.555 0.000 0.980 212 Q CA 1.519 57.026 55.803 -0.494 0.000 0.869 212 Q CB -0.001 28.249 28.738 -0.814 0.000 0.912 212 Q HN 0.546 nan 8.270 nan 0.000 0.436 213 F N -0.107 119.845 119.950 0.003 0.000 2.698 213 F HA 0.312 4.857 4.527 0.030 0.000 0.304 213 F C 0.079 175.875 175.800 -0.007 0.000 1.108 213 F CA -0.802 57.194 58.000 -0.006 0.000 1.263 213 F CB 0.528 39.523 39.000 -0.009 0.000 1.013 213 F HN -0.086 nan 8.300 nan 0.000 0.532 214 I N 0.949 121.596 120.570 0.128 0.000 2.683 214 I HA 0.000 4.196 4.170 0.043 0.000 0.286 214 I C 1.522 177.676 176.117 0.061 0.000 1.175 214 I CA 0.578 61.944 61.300 0.109 0.000 1.429 214 I CB 0.292 38.358 38.000 0.109 0.000 1.371 214 I HN 0.283 nan 8.210 nan 0.000 0.569 215 G N 6.688 115.465 108.800 -0.039 0.000 3.424 215 G HA2 0.178 4.164 3.960 0.043 0.000 0.263 215 G HA3 0.178 4.164 3.960 0.043 0.000 0.263 215 G C -0.274 174.284 174.900 -0.571 0.000 1.310 215 G CA 0.073 45.014 45.100 -0.266 0.000 1.089 215 G HN 0.509 nan 8.290 nan 0.000 0.534 216 Y N -0.958 119.368 120.300 0.043 0.000 2.562 216 Y HA 0.432 5.007 4.550 0.041 0.000 0.345 216 Y C -2.303 173.631 175.900 0.057 0.000 1.045 216 Y CA -2.604 55.525 58.100 0.048 0.000 1.028 216 Y CB 2.058 40.542 38.460 0.041 0.000 1.297 216 Y HN -0.080 nan 8.280 nan 0.000 0.463 217 P HA 0.316 nan 4.420 nan 0.000 0.276 217 P C -0.814 176.581 177.300 0.159 0.000 1.230 217 P CA 0.166 63.356 63.100 0.151 0.000 0.776 217 P CB 0.721 32.498 31.700 0.129 0.000 0.888 218 I N 2.328 122.963 120.570 0.109 0.000 2.382 218 I HA 0.218 4.414 4.170 0.043 0.000 0.285 218 I C -0.020 176.151 176.117 0.091 0.000 1.007 218 I CA -0.254 61.105 61.300 0.098 0.000 1.142 218 I CB 1.491 39.531 38.000 0.067 0.000 1.289 218 I HN 0.145 nan 8.210 nan 0.000 0.453 219 T N 7.057 121.685 114.554 0.124 0.000 2.756 219 T HA 0.314 4.690 4.350 0.043 0.000 0.290 219 T C -0.322 174.517 174.700 0.233 0.000 0.985 219 T CA -0.377 61.821 62.100 0.162 0.000 0.955 219 T CB 1.133 70.124 68.868 0.205 0.000 0.930 219 T HN 0.201 nan 8.240 nan 0.000 0.451 220 L N 5.696 127.023 121.223 0.174 0.000 2.295 220 L HA 0.447 4.813 4.340 0.043 0.000 0.288 220 L C -0.779 176.260 176.870 0.282 0.000 1.079 220 L CA -0.582 54.373 54.840 0.191 0.000 0.830 220 L CB -0.906 41.215 42.059 0.103 0.000 1.200 220 L HN 0.404 nan 8.230 nan 0.000 0.438 221 F N 4.227 124.180 119.950 0.006 0.000 2.506 221 F HA 0.233 4.785 4.527 0.042 0.000 0.351 221 F C 0.809 176.613 175.800 0.008 0.000 1.136 221 F CA -0.119 57.883 58.000 0.004 0.000 1.298 221 F CB 0.430 39.434 39.000 0.007 0.000 1.145 221 F HN 0.210 nan 8.300 nan 0.000 0.593 222 V N 1.763 121.761 119.914 0.139 0.000 3.262 222 V HA 0.329 4.474 4.120 0.043 0.000 0.313 222 V C 0.182 176.333 176.094 0.095 0.000 1.070 222 V CA -0.961 61.389 62.300 0.082 0.000 1.049 222 V CB 1.507 33.342 31.823 0.021 0.000 1.157 222 V HN 0.677 nan 8.190 nan 0.000 0.454 223 E N 0.000 120.239 120.200 0.065 0.000 2.725 223 E HA 0.000 4.376 4.350 0.043 0.000 0.291 223 E CA 0.000 56.434 56.400 0.057 0.000 0.976 223 E CB 0.000 29.731 29.700 0.052 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440