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 1uyc_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 TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 0.000 176.613 176.600 0.021 0.000 1.382 16 E CA 0.000 56.408 56.400 0.013 0.000 0.976 16 E CB 0.000 29.704 29.700 0.007 0.000 0.812 17 V N 3.372 123.284 119.914 -0.004 0.000 2.370 17 V HA 0.342 4.487 4.120 0.042 0.000 0.279 17 V C -0.114 175.942 176.094 -0.062 0.000 1.029 17 V CA -0.485 61.812 62.300 -0.006 0.000 0.870 17 V CB 1.259 33.072 31.823 -0.016 0.000 0.984 17 V HN 0.654 nan 8.190 nan 0.000 0.451 18 E N 2.530 122.695 120.200 -0.058 0.000 2.216 18 E HA 0.514 4.889 4.350 0.042 0.000 0.279 18 E C -0.686 175.684 176.600 -0.382 0.000 0.997 18 E CA -0.505 55.750 56.400 -0.242 0.000 0.817 18 E CB 1.769 31.338 29.700 -0.219 0.000 1.096 18 E HN 0.605 nan 8.360 nan 0.000 0.393 19 T N 2.993 117.172 114.554 -0.625 0.000 2.797 19 T HA 0.498 4.873 4.350 0.042 0.000 0.279 19 T C -0.923 173.237 174.700 -0.900 0.000 0.991 19 T CA -0.512 61.246 62.100 -0.571 0.000 0.979 19 T CB 0.267 68.925 68.868 -0.350 0.000 0.943 19 T HN 0.213 nan 8.240 nan 0.000 0.444 20 F N 1.109 120.616 119.950 -0.738 0.000 2.577 20 F HA 0.707 5.259 4.527 0.042 0.000 0.318 20 F C 0.357 175.686 175.800 -0.786 0.000 1.065 20 F CA -1.312 56.184 58.000 -0.841 0.000 0.929 20 F CB 1.429 39.619 39.000 -1.350 0.000 1.237 20 F HN 0.591 nan 8.300 nan 0.000 0.468 21 A N 2.049 124.737 122.820 -0.219 0.000 2.301 21 A HA 0.623 4.968 4.320 0.042 0.000 0.298 21 A C -0.836 176.804 177.584 0.092 0.000 1.185 21 A CA -0.398 51.597 52.037 -0.070 0.000 0.830 21 A CB -0.134 18.872 19.000 0.009 0.000 1.112 21 A HN 0.535 nan 8.150 nan 0.000 0.508 22 F N 0.988 121.115 119.950 0.295 0.000 2.553 22 F HA 0.078 4.631 4.527 0.043 0.000 0.356 22 F C 1.488 177.392 175.800 0.174 0.000 1.142 22 F CA 0.835 59.034 58.000 0.331 0.000 1.322 22 F CB 0.525 39.661 39.000 0.227 0.000 1.126 22 F HN 0.600 nan 8.300 nan 0.000 0.599 23 Q N 1.484 121.498 119.800 0.357 0.000 2.304 23 Q HA 0.039 4.404 4.340 0.042 0.000 0.301 23 Q C 1.267 177.355 176.000 0.145 0.000 1.063 23 Q CA 0.245 56.166 55.803 0.197 0.000 0.947 23 Q CB 0.720 29.548 28.738 0.150 0.000 1.201 23 Q HN 0.888 nan 8.270 nan 0.000 0.389 24 A N 3.674 126.549 122.820 0.092 0.000 1.971 24 A HA -0.314 4.031 4.320 0.042 0.000 0.222 24 A C 1.639 179.227 177.584 0.006 0.000 1.182 24 A CA 2.211 54.277 52.037 0.048 0.000 0.649 24 A CB -0.305 18.713 19.000 0.031 0.000 0.818 24 A HN 0.824 nan 8.150 nan 0.000 0.458 25 E N -0.296 119.903 120.200 -0.002 0.000 2.106 25 E HA -0.092 4.283 4.350 0.042 0.000 0.192 25 E C 1.872 178.412 176.600 -0.100 0.000 0.984 25 E CA 1.025 57.401 56.400 -0.040 0.000 0.806 25 E CB -0.206 29.479 29.700 -0.025 0.000 0.750 25 E HN 0.601 nan 8.360 nan 0.000 0.458 26 I N 0.676 121.179 120.570 -0.111 0.000 2.286 26 I HA -0.101 4.094 4.170 0.042 0.000 0.245 26 I C 2.219 178.105 176.117 -0.385 0.000 1.104 26 I CA 1.115 62.235 61.300 -0.300 0.000 1.397 26 I CB -1.486 36.378 38.000 -0.227 0.000 1.072 26 I HN 0.041 nan 8.210 nan 0.000 0.417 27 A N 0.431 123.127 122.820 -0.206 0.000 1.908 27 A HA -0.285 4.060 4.320 0.042 0.000 0.218 27 A C 2.373 179.853 177.584 -0.173 0.000 1.181 27 A CA 1.991 53.910 52.037 -0.196 0.000 0.627 27 A CB -0.842 18.168 19.000 0.016 0.000 0.818 27 A HN 0.537 nan 8.150 nan 0.000 0.445 28 Q N -0.820 118.907 119.800 -0.121 0.000 2.096 28 Q HA -0.210 4.155 4.340 0.042 0.000 0.204 28 Q C 2.013 177.935 176.000 -0.130 0.000 0.982 28 Q CA 1.843 57.584 55.803 -0.105 0.000 0.850 28 Q CB -0.288 28.403 28.738 -0.078 0.000 0.901 28 Q HN 0.593 nan 8.270 nan 0.000 0.422 29 L N 0.288 121.409 121.223 -0.169 0.000 2.042 29 L HA -0.192 4.173 4.340 0.042 0.000 0.210 29 L C 2.161 178.939 176.870 -0.154 0.000 1.076 29 L CA 1.840 56.591 54.840 -0.148 0.000 0.749 29 L CB -0.313 41.631 42.059 -0.191 0.000 0.893 29 L HN 0.324 nan 8.230 nan 0.000 0.432 30 M N -1.293 118.146 119.600 -0.268 0.000 2.117 30 M HA -0.190 4.315 4.480 0.042 0.000 0.262 30 M C 2.271 178.483 176.300 -0.147 0.000 1.065 30 M CA 1.900 57.048 55.300 -0.252 0.000 1.114 30 M CB -0.495 31.829 32.600 -0.460 0.000 1.361 30 M HN 0.241 nan 8.290 nan 0.000 0.408 31 S N 0.963 116.587 115.700 -0.126 0.000 2.368 31 S HA -0.114 4.381 4.470 0.042 0.000 0.225 31 S C 1.784 176.363 174.600 -0.036 0.000 1.030 31 S CA 1.119 59.279 58.200 -0.066 0.000 0.999 31 S CB -0.413 62.754 63.200 -0.055 0.000 0.844 31 S HN 0.343 nan 8.310 nan 0.000 0.459 32 L N 1.831 123.026 121.223 -0.047 0.000 2.042 32 L HA -0.022 4.343 4.340 0.042 0.000 0.210 32 L C 1.880 178.749 176.870 -0.003 0.000 1.076 32 L CA 1.630 56.449 54.840 -0.035 0.000 0.749 32 L CB -0.526 41.491 42.059 -0.070 0.000 0.893 32 L HN 0.281 nan 8.230 nan 0.000 0.432 33 I N -0.967 119.611 120.570 0.013 0.000 2.252 33 I HA -0.291 3.904 4.170 0.042 0.000 0.245 33 I C 2.343 178.500 176.117 0.066 0.000 1.102 33 I CA 1.375 62.706 61.300 0.052 0.000 1.385 33 I CB -0.172 37.880 38.000 0.088 0.000 1.064 33 I HN 0.217 nan 8.210 nan 0.000 0.414 34 I N 0.718 121.320 120.570 0.054 0.000 2.394 34 I HA -0.261 3.934 4.170 0.042 0.000 0.251 34 I C 1.933 178.088 176.117 0.065 0.000 1.136 34 I CA 1.192 62.532 61.300 0.067 0.000 1.425 34 I CB -0.340 37.690 38.000 0.048 0.000 1.079 34 I HN 0.324 nan 8.210 nan 0.000 0.425 35 N N -0.180 118.550 118.700 0.050 0.000 2.402 35 N HA 0.016 4.781 4.740 0.042 0.000 0.174 35 N C 0.544 176.106 175.510 0.087 0.000 1.027 35 N CA 0.455 53.540 53.050 0.059 0.000 0.891 35 N CB -0.123 38.385 38.487 0.034 0.000 1.016 35 N HN 0.165 nan 8.380 nan 0.000 0.439 36 T N 1.749 116.351 114.554 0.079 0.000 2.928 36 T HA -0.012 4.363 4.350 0.042 0.000 0.305 36 T C 0.016 174.827 174.700 0.186 0.000 1.035 36 T CA -0.245 61.925 62.100 0.116 0.000 1.145 36 T CB 0.206 69.113 68.868 0.066 0.000 0.963 36 T HN 0.014 nan 8.240 nan 0.000 0.545 37 F N 4.970 124.977 119.950 0.095 0.000 2.494 37 F HA 0.367 4.920 4.527 0.043 0.000 0.369 37 F C -0.482 175.435 175.800 0.196 0.000 1.098 37 F CA -0.870 57.197 58.000 0.111 0.000 1.154 37 F CB -0.155 38.888 39.000 0.071 0.000 1.103 37 F HN 0.569 nan 8.300 nan 0.000 0.549 38 Y N 4.813 124.735 120.300 -0.631 0.000 2.294 38 Y HA 0.233 4.804 4.550 0.034 0.000 0.329 38 Y C 0.035 175.679 175.900 -0.425 0.000 1.135 38 Y CA -0.662 57.193 58.100 -0.408 0.000 1.213 38 Y CB 0.949 39.330 38.460 -0.132 0.000 1.141 38 Y HN 0.478 nan 8.280 nan 0.000 0.446 39 S N 2.876 118.039 115.700 -0.894 0.000 2.461 39 S HA -0.103 4.392 4.470 0.042 0.000 0.228 39 S C 1.025 175.338 174.600 -0.479 0.000 1.005 39 S CA 0.668 58.523 58.200 -0.576 0.000 0.942 39 S CB -0.175 62.803 63.200 -0.370 0.000 0.776 39 S HN 0.781 nan 8.310 nan 0.000 0.514 40 N N 1.625 119.824 118.700 -0.835 0.000 3.115 40 N HA 0.055 4.820 4.740 0.042 0.000 0.305 40 N C 0.700 176.146 175.510 -0.106 0.000 1.305 40 N CA -0.084 52.704 53.050 -0.436 0.000 1.154 40 N CB 0.010 38.268 38.487 -0.382 0.000 1.454 40 N HN 0.332 nan 8.380 nan 0.000 0.551 41 K N 0.366 120.766 120.400 0.001 0.000 2.211 41 K HA -0.165 4.180 4.320 0.042 0.000 0.203 41 K C 1.661 178.391 176.600 0.216 0.000 1.050 41 K CA 1.038 57.417 56.287 0.155 0.000 0.945 41 K CB 0.097 32.673 32.500 0.126 0.000 0.732 41 K HN 0.555 nan 8.250 nan 0.000 0.451 42 E N 1.591 121.912 120.200 0.203 0.000 2.331 42 E HA -0.198 4.177 4.350 0.042 0.000 0.199 42 E C 1.660 178.184 176.600 -0.127 0.000 1.008 42 E CA 1.091 57.560 56.400 0.115 0.000 0.843 42 E CB -0.612 29.233 29.700 0.241 0.000 0.761 42 E HN 0.438 nan 8.360 nan 0.000 0.507 43 I N 0.120 120.652 120.570 -0.064 0.000 2.916 43 I HA -0.111 4.084 4.170 0.042 0.000 0.267 43 I C 2.125 178.096 176.117 -0.243 0.000 1.263 43 I CA 0.472 61.633 61.300 -0.231 0.000 1.471 43 I CB -1.162 36.735 38.000 -0.172 0.000 1.089 43 I HN 0.148 nan 8.210 nan 0.000 0.468 44 F N 0.740 120.591 119.950 -0.165 0.000 2.192 44 F HA -0.156 4.397 4.527 0.045 0.000 0.301 44 F C 1.900 177.590 175.800 -0.183 0.000 1.079 44 F CA 1.523 59.407 58.000 -0.194 0.000 1.303 44 F CB -1.186 37.663 39.000 -0.251 0.000 1.024 44 F HN 0.211 nan 8.300 nan 0.000 0.494 45 L N 1.878 122.241 121.223 -1.433 0.000 2.095 45 L HA -0.001 4.364 4.340 0.042 0.000 0.204 45 L C 2.780 179.383 176.870 -0.446 0.000 1.080 45 L CA 1.975 56.154 54.840 -1.101 0.000 0.759 45 L CB -0.813 40.552 42.059 -1.157 0.000 0.914 45 L HN 0.299 nan 8.230 nan 0.000 0.439 46 R N -1.083 119.207 120.500 -0.350 0.000 2.148 46 R HA -0.073 4.292 4.340 0.042 0.000 0.227 46 R C 1.664 177.874 176.300 -0.149 0.000 1.103 46 R CA 1.257 57.247 56.100 -0.184 0.000 0.983 46 R CB -0.767 29.456 30.300 -0.129 0.000 0.874 46 R HN 0.294 nan 8.270 nan 0.000 0.451 47 E N 1.379 121.476 120.200 -0.171 0.000 2.072 47 E HA -0.077 4.298 4.350 0.042 0.000 0.191 47 E C 2.125 178.676 176.600 -0.081 0.000 0.985 47 E CA 1.055 57.389 56.400 -0.110 0.000 0.801 47 E CB -0.162 29.477 29.700 -0.100 0.000 0.750 47 E HN 0.434 nan 8.360 nan 0.000 0.452 48 L N 0.317 121.486 121.223 -0.090 0.000 2.072 48 L HA -0.068 4.297 4.340 0.042 0.000 0.205 48 L C 2.568 179.406 176.870 -0.055 0.000 1.079 48 L CA 0.741 55.550 54.840 -0.052 0.000 0.752 48 L CB -0.393 41.643 42.059 -0.038 0.000 0.906 48 L HN 0.060 nan 8.230 nan 0.000 0.436 49 I N -0.718 119.809 120.570 -0.073 0.000 2.226 49 I HA -0.307 3.888 4.170 0.042 0.000 0.245 49 I C 2.870 178.972 176.117 -0.026 0.000 1.100 49 I CA 1.310 62.581 61.300 -0.047 0.000 1.374 49 I CB -0.263 37.709 38.000 -0.046 0.000 1.057 49 I HN 0.212 nan 8.210 nan 0.000 0.413 50 S N 1.025 116.706 115.700 -0.032 0.000 2.370 50 S HA -0.203 4.292 4.470 0.042 0.000 0.226 50 S C 1.863 176.449 174.600 -0.025 0.000 1.033 50 S CA 1.827 60.017 58.200 -0.017 0.000 1.011 50 S CB -0.297 62.884 63.200 -0.031 0.000 0.852 50 S HN 0.406 nan 8.310 nan 0.000 0.457 51 N N 1.189 119.866 118.700 -0.039 0.000 2.120 51 N HA 0.001 4.765 4.740 0.042 0.000 0.188 51 N C 1.954 177.427 175.510 -0.062 0.000 1.024 51 N CA 1.386 54.407 53.050 -0.048 0.000 0.852 51 N CB -0.827 37.634 38.487 -0.043 0.000 1.003 51 N HN 0.336 nan 8.380 nan 0.000 0.424 52 S N 0.054 115.716 115.700 -0.064 0.000 2.356 52 S HA -0.121 4.374 4.470 0.042 0.000 0.223 52 S C 2.083 176.610 174.600 -0.122 0.000 1.032 52 S CA 1.185 59.327 58.200 -0.097 0.000 1.005 52 S CB -0.433 62.715 63.200 -0.088 0.000 0.867 52 S HN 0.411 nan 8.310 nan 0.000 0.449 53 S N 1.449 117.118 115.700 -0.052 0.000 2.370 53 S HA -0.194 4.301 4.470 0.042 0.000 0.226 53 S C 1.465 176.078 174.600 0.020 0.000 1.033 53 S CA 1.668 59.881 58.200 0.021 0.000 1.011 53 S CB -0.637 62.651 63.200 0.145 0.000 0.852 53 S HN 0.407 nan 8.310 nan 0.000 0.457 54 D N 1.464 121.862 120.400 -0.003 0.000 2.104 54 D HA -0.033 4.632 4.640 0.042 0.000 0.194 54 D C 2.261 178.537 176.300 -0.039 0.000 0.994 54 D CA 1.412 55.405 54.000 -0.011 0.000 0.830 54 D CB -0.795 39.988 40.800 -0.027 0.000 0.959 54 D HN 0.510 nan 8.370 nan 0.000 0.452 55 A N 0.397 123.171 122.820 -0.076 0.000 1.933 55 A HA -0.121 4.224 4.320 0.042 0.000 0.218 55 A C 2.372 179.878 177.584 -0.130 0.000 1.175 55 A CA 0.981 52.962 52.037 -0.094 0.000 0.628 55 A CB -0.724 18.208 19.000 -0.113 0.000 0.814 55 A HN 0.203 nan 8.150 nan 0.000 0.444 56 L N -0.641 120.444 121.223 -0.229 0.000 2.044 56 L HA -0.154 4.211 4.340 0.042 0.000 0.205 56 L C 2.146 178.941 176.870 -0.125 0.000 1.075 56 L CA 1.309 55.924 54.840 -0.375 0.000 0.747 56 L CB -0.644 40.790 42.059 -1.042 0.000 0.903 56 L HN 0.246 nan 8.230 nan 0.000 0.435 57 D N 0.246 120.670 120.400 0.039 0.000 2.133 57 D HA -0.243 4.422 4.640 0.042 0.000 0.195 57 D C 2.096 178.462 176.300 0.109 0.000 0.997 57 D CA 1.327 55.425 54.000 0.164 0.000 0.840 57 D CB -0.081 40.796 40.800 0.128 0.000 0.947 57 D HN 0.201 nan 8.370 nan 0.000 0.452 58 K N -0.150 120.279 120.400 0.047 0.000 2.009 58 K HA -0.153 4.192 4.320 0.042 0.000 0.210 58 K C 2.144 178.797 176.600 0.088 0.000 1.049 58 K CA 0.842 57.167 56.287 0.065 0.000 0.929 58 K CB -0.244 32.268 32.500 0.020 0.000 0.714 58 K HN 0.018 nan 8.250 nan 0.000 0.440 59 I N 1.173 121.752 120.570 0.016 0.000 2.315 59 I HA -0.194 4.001 4.170 0.042 0.000 0.248 59 I C 2.312 178.444 176.117 0.024 0.000 1.117 59 I CA 1.169 62.465 61.300 -0.008 0.000 1.404 59 I CB -0.238 37.717 38.000 -0.076 0.000 1.071 59 I HN 0.125 nan 8.210 nan 0.000 0.419 60 R N -0.662 119.872 120.500 0.057 0.000 2.097 60 R HA -0.301 4.064 4.340 0.042 0.000 0.236 60 R C 2.516 178.871 176.300 0.092 0.000 1.135 60 R CA 2.434 58.587 56.100 0.088 0.000 0.934 60 R CB -0.874 29.520 30.300 0.158 0.000 0.846 60 R HN 0.469 nan 8.270 nan 0.000 0.431 61 Y N 1.463 121.777 120.300 0.024 0.000 2.114 61 Y HA -0.255 4.321 4.550 0.043 0.000 0.282 61 Y C 1.978 177.882 175.900 0.007 0.000 1.165 61 Y CA 2.224 60.333 58.100 0.016 0.000 1.148 61 Y CB -0.156 38.313 38.460 0.015 0.000 0.972 61 Y HN 0.236 nan 8.280 nan 0.000 0.504 62 E N -0.592 119.613 120.200 0.008 0.000 2.150 62 E HA -0.181 4.194 4.350 0.042 0.000 0.193 62 E C 2.311 178.836 176.600 -0.126 0.000 0.985 62 E CA 1.290 57.647 56.400 -0.073 0.000 0.814 62 E CB -0.206 29.517 29.700 0.039 0.000 0.752 62 E HN 0.621 nan 8.360 nan 0.000 0.466 63 S N 0.574 116.222 115.700 -0.086 0.000 2.447 63 S HA -0.071 4.424 4.470 0.042 0.000 0.233 63 S C 2.016 176.558 174.600 -0.098 0.000 1.006 63 S CA 0.373 58.528 58.200 -0.074 0.000 0.957 63 S CB -0.326 62.850 63.200 -0.040 0.000 0.773 63 S HN 0.175 nan 8.310 nan 0.000 0.507 64 L N 1.797 122.929 121.223 -0.152 0.000 2.079 64 L HA -0.073 4.292 4.340 0.042 0.000 0.210 64 L C 2.759 179.542 176.870 -0.145 0.000 1.081 64 L CA 1.660 56.410 54.840 -0.150 0.000 0.752 64 L CB -0.810 41.123 42.059 -0.209 0.000 0.896 64 L HN 0.633 nan 8.230 nan 0.000 0.433 65 T N -5.561 108.885 114.554 -0.181 0.000 3.069 65 T HA 0.074 4.449 4.350 0.042 0.000 0.252 65 T C 0.209 174.860 174.700 -0.082 0.000 1.053 65 T CA -0.226 61.799 62.100 -0.125 0.000 0.964 65 T CB 0.220 69.005 68.868 -0.137 0.000 1.005 65 T HN 0.041 nan 8.240 nan 0.000 0.532 66 D N 0.957 121.311 120.400 -0.077 0.000 2.527 66 D HA 0.324 4.989 4.640 0.042 0.000 0.242 66 D C -2.483 173.790 176.300 -0.044 0.000 1.285 66 D CA -1.986 51.985 54.000 -0.049 0.000 0.886 66 D CB 1.659 42.436 40.800 -0.038 0.000 1.402 66 D HN -0.136 nan 8.370 nan 0.000 0.528 67 P HA -0.156 nan 4.420 nan 0.000 0.218 67 P C 1.350 178.635 177.300 -0.025 0.000 1.146 67 P CA 1.167 64.248 63.100 -0.030 0.000 0.813 67 P CB 0.253 31.939 31.700 -0.024 0.000 0.778 68 S N -0.949 114.737 115.700 -0.023 0.000 2.481 68 S HA -0.057 4.438 4.470 0.042 0.000 0.231 68 S C 1.651 176.237 174.600 -0.024 0.000 0.996 68 S CA 0.581 58.770 58.200 -0.019 0.000 0.942 68 S CB -0.798 62.394 63.200 -0.014 0.000 0.768 68 S HN 0.165 nan 8.310 nan 0.000 0.520 69 K N 0.791 121.173 120.400 -0.031 0.000 2.442 69 K HA 0.100 4.444 4.320 0.042 0.000 0.199 69 K C 1.128 177.699 176.600 -0.048 0.000 1.044 69 K CA 0.797 57.058 56.287 -0.044 0.000 0.941 69 K CB -0.342 32.129 32.500 -0.049 0.000 0.759 69 K HN 0.479 nan 8.250 nan 0.000 0.472 70 L N 0.399 121.602 121.223 -0.035 0.000 2.640 70 L HA 0.017 4.382 4.340 0.042 0.000 0.230 70 L C 0.829 177.687 176.870 -0.020 0.000 1.123 70 L CA -0.135 54.688 54.840 -0.029 0.000 0.900 70 L CB 0.079 42.128 42.059 -0.018 0.000 1.146 70 L HN 0.004 nan 8.230 nan 0.000 0.484 71 D N 0.407 120.795 120.400 -0.020 0.000 2.221 71 D HA -0.153 4.512 4.640 0.042 0.000 0.204 71 D C 2.029 178.321 176.300 -0.014 0.000 0.982 71 D CA 1.552 55.544 54.000 -0.013 0.000 0.857 71 D CB 0.075 40.868 40.800 -0.011 0.000 0.934 71 D HN 0.334 nan 8.370 nan 0.000 0.475 72 S N -0.589 115.097 115.700 -0.023 0.000 2.660 72 S HA 0.360 4.854 4.470 0.042 0.000 0.223 72 S C 1.021 175.608 174.600 -0.021 0.000 0.963 72 S CA 0.128 58.313 58.200 -0.025 0.000 0.932 72 S CB 0.326 63.502 63.200 -0.040 0.000 0.775 72 S HN 0.310 nan 8.310 nan 0.000 0.531 73 G N 1.046 109.837 108.800 -0.013 0.000 2.873 73 G HA2 0.048 4.032 3.960 0.042 0.000 0.507 73 G HA3 0.048 4.032 3.960 0.042 0.000 0.507 73 G C -0.031 174.869 174.900 -0.000 0.000 1.440 73 G CA -0.800 44.300 45.100 0.000 0.000 1.016 73 G HN 0.005 nan 8.290 nan 0.000 0.615 74 K N 0.282 120.692 120.400 0.017 0.000 2.228 74 K HA -0.006 4.339 4.320 0.042 0.000 0.202 74 K C 0.735 177.363 176.600 0.047 0.000 1.051 74 K CA 0.941 57.242 56.287 0.024 0.000 0.960 74 K CB 0.210 32.727 32.500 0.028 0.000 0.743 74 K HN 0.706 nan 8.250 nan 0.000 0.458 75 E N 1.507 121.754 120.200 0.078 0.000 2.290 75 E HA 0.162 4.537 4.350 0.042 0.000 0.277 75 E C -0.496 176.174 176.600 0.115 0.000 1.035 75 E CA 0.110 56.600 56.400 0.151 0.000 0.873 75 E CB 0.659 30.505 29.700 0.244 0.000 1.029 75 E HN 0.034 nan 8.360 nan 0.000 0.419 76 L N 5.785 127.085 121.223 0.128 0.000 2.301 76 L HA 0.427 4.792 4.340 0.042 0.000 0.278 76 L C -0.132 176.795 176.870 0.096 0.000 1.022 76 L CA -0.590 54.251 54.840 0.002 0.000 0.854 76 L CB -0.068 42.041 42.059 0.083 0.000 1.226 76 L HN 0.727 nan 8.230 nan 0.000 0.429 77 H N 2.865 121.913 119.070 -0.036 0.000 2.948 77 H HA 0.615 5.196 4.556 0.041 0.000 0.315 77 H C -1.588 173.727 175.328 -0.022 0.000 1.360 77 H CA -0.992 55.073 56.048 0.028 0.000 1.125 77 H CB 2.213 32.015 29.762 0.067 0.000 1.844 77 H HN 0.315 nan 8.280 nan 0.000 0.529 78 I N 1.335 122.023 120.570 0.197 0.000 2.498 78 I HA 0.274 4.469 4.170 0.042 0.000 0.290 78 I C -0.790 175.448 176.117 0.203 0.000 1.032 78 I CA -0.500 60.867 61.300 0.112 0.000 1.073 78 I CB 2.047 40.083 38.000 0.059 0.000 1.251 78 I HN 0.477 nan 8.210 nan 0.000 0.426 79 N N 6.509 125.286 118.700 0.129 0.000 2.321 79 N HA 0.639 5.404 4.740 0.042 0.000 0.299 79 N C -1.402 174.058 175.510 -0.085 0.000 1.048 79 N CA -0.751 52.329 53.050 0.050 0.000 0.836 79 N CB 2.217 40.645 38.487 -0.099 0.000 1.269 79 N HN 0.336 nan 8.380 nan 0.000 0.486 80 L N 3.418 124.607 121.223 -0.057 0.000 2.294 80 L HA 0.545 4.910 4.340 0.042 0.000 0.283 80 L C -0.729 176.071 176.870 -0.117 0.000 1.015 80 L CA -0.492 54.310 54.840 -0.063 0.000 0.831 80 L CB 0.944 43.013 42.059 0.017 0.000 1.217 80 L HN 0.437 nan 8.230 nan 0.000 0.420 81 I N 5.535 125.987 120.570 -0.196 0.000 2.390 81 I HA 0.358 4.552 4.170 0.042 0.000 0.283 81 I C -2.280 173.802 176.117 -0.058 0.000 1.016 81 I CA -1.770 59.402 61.300 -0.212 0.000 1.151 81 I CB 1.882 39.636 38.000 -0.411 0.000 1.293 81 I HN 0.324 nan 8.210 nan 0.000 0.458 82 P HA 0.215 nan 4.420 nan 0.000 0.286 82 P C -1.056 176.266 177.300 0.037 0.000 1.261 82 P CA -0.554 62.568 63.100 0.036 0.000 0.821 82 P CB 1.612 33.351 31.700 0.066 0.000 1.013 83 N N 2.294 121.009 118.700 0.026 0.000 2.640 83 N HA 0.094 4.859 4.740 0.042 0.000 0.262 83 N C 0.601 176.130 175.510 0.030 0.000 1.174 83 N CA -0.267 52.801 53.050 0.030 0.000 0.791 83 N CB 0.873 39.372 38.487 0.020 0.000 1.279 83 N HN 0.166 nan 8.380 nan 0.000 0.535 84 K N 1.094 121.515 120.400 0.034 0.000 2.152 84 K HA -0.186 4.159 4.320 0.042 0.000 0.206 84 K C 1.445 178.064 176.600 0.031 0.000 1.048 84 K CA 1.761 58.067 56.287 0.031 0.000 0.933 84 K CB 0.315 32.832 32.500 0.028 0.000 0.721 84 K HN 0.591 nan 8.250 nan 0.000 0.447 85 Q N 0.468 120.288 119.800 0.033 0.000 2.050 85 Q HA -0.154 4.211 4.340 0.042 0.000 0.202 85 Q C 1.205 177.228 176.000 0.039 0.000 0.980 85 Q CA 1.420 57.243 55.803 0.033 0.000 0.840 85 Q CB -0.020 28.738 28.738 0.033 0.000 0.898 85 Q HN 0.222 nan 8.270 nan 0.000 0.424 86 D N -0.136 120.289 120.400 0.042 0.000 2.348 86 D HA 0.031 4.696 4.640 0.042 0.000 0.211 86 D C -0.091 176.248 176.300 0.065 0.000 0.998 86 D CA 0.088 54.122 54.000 0.057 0.000 0.873 86 D CB 0.104 40.936 40.800 0.054 0.000 0.925 86 D HN 0.109 nan 8.370 nan 0.000 0.524 87 R N 0.744 121.271 120.500 0.045 0.000 3.264 87 R HA -0.168 4.197 4.340 0.042 0.000 0.251 87 R C -0.939 175.371 176.300 0.016 0.000 0.971 87 R CA 0.900 57.024 56.100 0.039 0.000 0.658 87 R CB -2.068 28.262 30.300 0.051 0.000 1.095 87 R HN 0.302 nan 8.270 nan 0.000 0.443 88 T N -1.850 112.694 114.554 -0.016 0.000 2.907 88 T HA 0.671 5.046 4.350 0.042 0.000 0.292 88 T C -0.559 174.106 174.700 -0.058 0.000 1.043 88 T CA -1.140 60.904 62.100 -0.093 0.000 1.003 88 T CB 2.323 71.090 68.868 -0.167 0.000 1.084 88 T HN 0.172 nan 8.240 nan 0.000 0.483 89 L N 1.319 122.497 121.223 -0.076 0.000 2.381 89 L HA 0.724 5.088 4.340 0.042 0.000 0.274 89 L C -0.761 176.073 176.870 -0.060 0.000 0.988 89 L CA -0.102 54.722 54.840 -0.027 0.000 0.824 89 L CB 2.086 44.177 42.059 0.052 0.000 1.263 89 L HN 0.934 nan 8.230 nan 0.000 0.410 90 T N 6.134 120.647 114.554 -0.069 0.000 2.797 90 T HA 0.619 4.994 4.350 0.042 0.000 0.279 90 T C -0.456 174.198 174.700 -0.076 0.000 0.991 90 T CA -0.061 61.989 62.100 -0.084 0.000 0.979 90 T CB 0.957 69.759 68.868 -0.110 0.000 0.943 90 T HN 0.349 nan 8.240 nan 0.000 0.444 91 I N 3.709 124.248 120.570 -0.052 0.000 2.306 91 I HA 0.318 4.513 4.170 0.042 0.000 0.288 91 I C -0.176 175.903 176.117 -0.062 0.000 1.036 91 I CA -0.467 60.804 61.300 -0.049 0.000 1.221 91 I CB 1.013 38.997 38.000 -0.026 0.000 1.385 91 I HN 0.312 nan 8.210 nan 0.000 0.472 92 V N 5.945 125.810 119.914 -0.081 0.000 2.427 92 V HA 0.545 4.690 4.120 0.042 0.000 0.286 92 V C -0.391 175.649 176.094 -0.089 0.000 1.034 92 V CA -0.545 61.705 62.300 -0.083 0.000 0.893 92 V CB 1.697 33.465 31.823 -0.092 0.000 0.982 92 V HN 0.858 nan 8.190 nan 0.000 0.452 93 D N 1.437 121.762 120.400 -0.125 0.000 2.490 93 D HA 0.481 5.146 4.640 0.042 0.000 0.232 93 D C 0.116 176.266 176.300 -0.251 0.000 1.053 93 D CA -0.500 53.381 54.000 -0.199 0.000 0.914 93 D CB 1.946 42.639 40.800 -0.179 0.000 1.431 93 D HN 0.484 nan 8.370 nan 0.000 0.483 94 T N -1.262 113.073 114.554 -0.366 0.000 3.242 94 T HA 0.539 4.914 4.350 0.042 0.000 0.253 94 T C 0.871 175.426 174.700 -0.241 0.000 0.946 94 T CA -0.558 61.363 62.100 -0.298 0.000 0.944 94 T CB -0.249 68.400 68.868 -0.365 0.000 1.122 94 T HN 0.529 nan 8.240 nan 0.000 0.546 95 G N 0.801 109.467 108.800 -0.223 0.000 2.494 95 G HA2 0.470 4.455 3.960 0.042 0.000 0.270 95 G HA3 0.470 4.455 3.960 0.042 0.000 0.270 95 G C 0.803 175.609 174.900 -0.156 0.000 1.423 95 G CA -0.796 44.184 45.100 -0.201 0.000 1.055 95 G HN 0.414 nan 8.290 nan 0.000 0.536 96 I N -0.333 120.158 120.570 -0.132 0.000 2.493 96 I HA 0.183 4.378 4.170 0.042 0.000 0.254 96 I C 1.351 177.378 176.117 -0.148 0.000 1.160 96 I CA 1.696 62.907 61.300 -0.149 0.000 1.445 96 I CB -0.415 37.535 38.000 -0.084 0.000 1.086 96 I HN 0.982 nan 8.210 nan 0.000 0.433 97 G N 0.615 109.381 108.800 -0.057 0.000 2.757 97 G HA2 -0.225 3.760 3.960 0.042 0.000 0.638 97 G HA3 -0.225 3.760 3.960 0.042 0.000 0.638 97 G C -0.567 174.410 174.900 0.129 0.000 1.344 97 G CA -0.286 44.822 45.100 0.014 0.000 0.855 97 G HN 0.197 nan 8.290 nan 0.000 0.537 98 M N 0.969 120.632 119.600 0.105 0.000 2.464 98 M HA 0.508 5.013 4.480 0.042 0.000 0.308 98 M C 0.831 177.155 176.300 0.040 0.000 1.127 98 M CA -0.404 54.916 55.300 0.034 0.000 0.913 98 M CB 2.532 35.077 32.600 -0.093 0.000 1.689 98 M HN 1.083 nan 8.290 nan 0.000 0.445 99 T N -1.671 112.818 114.554 -0.108 0.000 2.788 99 T HA 0.261 4.636 4.350 0.042 0.000 0.287 99 T C 0.938 175.530 174.700 -0.181 0.000 1.007 99 T CA -0.612 61.419 62.100 -0.114 0.000 1.005 99 T CB 1.209 69.933 68.868 -0.241 0.000 1.012 99 T HN 0.805 nan 8.240 nan 0.000 0.530 100 K N 0.325 120.542 120.400 -0.304 0.000 2.103 100 K HA -0.133 4.212 4.320 0.042 0.000 0.207 100 K C 2.379 178.796 176.600 -0.304 0.000 1.048 100 K CA 1.337 57.280 56.287 -0.572 0.000 0.930 100 K CB -0.771 31.294 32.500 -0.726 0.000 0.716 100 K HN 0.747 nan 8.250 nan 0.000 0.444 101 A N 1.311 124.010 122.820 -0.201 0.000 1.930 101 A HA -0.163 4.182 4.320 0.042 0.000 0.217 101 A C 1.614 179.112 177.584 -0.144 0.000 1.175 101 A CA 1.700 53.650 52.037 -0.146 0.000 0.627 101 A CB -0.421 18.514 19.000 -0.108 0.000 0.815 101 A HN 0.316 nan 8.150 nan 0.000 0.443 102 D N 0.313 120.615 120.400 -0.162 0.000 2.103 102 D HA -0.178 4.487 4.640 0.042 0.000 0.190 102 D C 1.961 178.149 176.300 -0.187 0.000 0.997 102 D CA 1.386 55.286 54.000 -0.165 0.000 0.833 102 D CB -0.427 40.267 40.800 -0.177 0.000 0.961 102 D HN 0.431 nan 8.370 nan 0.000 0.447 103 L N 0.210 121.310 121.223 -0.204 0.000 2.017 103 L HA -0.129 4.236 4.340 0.042 0.000 0.208 103 L C 2.579 179.379 176.870 -0.118 0.000 1.073 103 L CA 0.870 55.600 54.840 -0.184 0.000 0.745 103 L CB -0.225 41.777 42.059 -0.095 0.000 0.894 103 L HN 0.039 nan 8.230 nan 0.000 0.432 104 I N -1.222 119.250 120.570 -0.164 0.000 2.584 104 I HA -0.156 4.039 4.170 0.042 0.000 0.255 104 I C 2.039 178.101 176.117 -0.091 0.000 1.145 104 I CA 0.782 61.938 61.300 -0.239 0.000 1.462 104 I CB -0.011 37.717 38.000 -0.453 0.000 1.102 104 I HN 0.344 nan 8.210 nan 0.000 0.433 105 N N -0.454 118.196 118.700 -0.083 0.000 2.802 105 N HA 0.036 4.801 4.740 0.042 0.000 0.254 105 N C 1.369 176.864 175.510 -0.027 0.000 1.012 105 N CA 0.306 53.337 53.050 -0.031 0.000 0.986 105 N CB 0.109 38.574 38.487 -0.036 0.000 1.711 105 N HN 0.032 nan 8.380 nan 0.000 0.581 106 N N 1.696 120.362 118.700 -0.057 0.000 2.216 106 N HA 0.046 4.810 4.740 0.042 0.000 0.183 106 N C 1.865 177.347 175.510 -0.046 0.000 1.017 106 N CA 0.459 53.480 53.050 -0.048 0.000 0.861 106 N CB -0.170 38.278 38.487 -0.065 0.000 0.986 106 N HN 0.272 nan 8.380 nan 0.000 0.428 107 L N 0.259 121.435 121.223 -0.078 0.000 2.046 107 L HA -0.065 4.300 4.340 0.042 0.000 0.208 107 L C 2.371 179.238 176.870 -0.005 0.000 1.077 107 L CA 1.456 56.248 54.840 -0.081 0.000 0.747 107 L CB -1.065 40.884 42.059 -0.183 0.000 0.896 107 L HN 0.216 nan 8.230 nan 0.000 0.432 108 G N -0.789 108.025 108.800 0.023 0.000 2.422 108 G HA2 -0.234 3.751 3.960 0.042 0.000 0.218 108 G HA3 -0.234 3.751 3.960 0.042 0.000 0.218 108 G C 1.589 176.531 174.900 0.069 0.000 1.146 108 G CA 1.236 46.390 45.100 0.091 0.000 0.769 108 G HN 0.266 nan 8.290 nan 0.000 0.547 109 T N 1.479 116.058 114.554 0.041 0.000 2.737 109 T HA -0.066 4.309 4.350 0.042 0.000 0.265 109 T C 2.362 177.081 174.700 0.031 0.000 1.038 109 T CA 0.879 63.000 62.100 0.034 0.000 1.144 109 T CB -0.072 68.807 68.868 0.018 0.000 0.866 109 T HN 0.077 nan 8.240 nan 0.000 0.434 110 I N 1.805 122.388 120.570 0.022 0.000 2.202 110 I HA -0.029 4.166 4.170 0.042 0.000 0.242 110 I C 2.893 179.038 176.117 0.046 0.000 1.091 110 I CA 0.806 62.121 61.300 0.024 0.000 1.368 110 I CB -1.738 36.266 38.000 0.007 0.000 1.058 110 I HN 0.166 nan 8.210 nan 0.000 0.410 111 A N 0.325 123.184 122.820 0.066 0.000 2.131 111 A HA -0.220 4.125 4.320 0.042 0.000 0.220 111 A C 2.380 180.003 177.584 0.065 0.000 1.158 111 A CA 1.343 53.440 52.037 0.100 0.000 0.665 111 A CB -0.586 18.529 19.000 0.191 0.000 0.795 111 A HN 0.352 nan 8.150 nan 0.000 0.460 112 K N 0.233 120.663 120.400 0.050 0.000 2.026 112 K HA -0.148 4.197 4.320 0.042 0.000 0.208 112 K C 2.420 179.041 176.600 0.035 0.000 1.048 112 K CA 1.756 58.063 56.287 0.033 0.000 0.929 112 K CB -0.153 32.368 32.500 0.036 0.000 0.713 112 K HN 0.679 nan 8.250 nan 0.000 0.439 113 S N -0.706 115.021 115.700 0.046 0.000 2.414 113 S HA -0.036 4.459 4.470 0.042 0.000 0.227 113 S C 2.160 176.811 174.600 0.084 0.000 1.022 113 S CA 0.901 59.133 58.200 0.054 0.000 0.958 113 S CB -0.311 62.920 63.200 0.052 0.000 0.797 113 S HN 0.371 nan 8.310 nan 0.000 0.493 114 G N 1.341 110.203 108.800 0.104 0.000 2.432 114 G HA2 -0.106 3.879 3.960 0.042 0.000 0.219 114 G HA3 -0.106 3.879 3.960 0.042 0.000 0.219 114 G C 1.428 176.414 174.900 0.143 0.000 1.135 114 G CA 1.340 46.541 45.100 0.168 0.000 0.767 114 G HN 0.544 nan 8.290 nan 0.000 0.550 115 T N 0.231 114.835 114.554 0.083 0.000 2.746 115 T HA -0.075 4.300 4.350 0.042 0.000 0.267 115 T C 2.221 176.929 174.700 0.013 0.000 1.039 115 T CA 1.525 63.657 62.100 0.053 0.000 1.142 115 T CB -0.106 68.755 68.868 -0.012 0.000 0.866 115 T HN 0.423 nan 8.240 nan 0.000 0.444 116 K N 1.074 121.478 120.400 0.007 0.000 2.026 116 K HA -0.017 4.328 4.320 0.042 0.000 0.208 116 K C 2.538 179.114 176.600 -0.039 0.000 1.048 116 K CA 1.205 57.480 56.287 -0.020 0.000 0.929 116 K CB -0.362 32.139 32.500 0.001 0.000 0.713 116 K HN 0.244 nan 8.250 nan 0.000 0.439 117 A N 1.124 123.953 122.820 0.014 0.000 1.892 117 A HA -0.210 4.135 4.320 0.042 0.000 0.218 117 A C 2.042 179.449 177.584 -0.296 0.000 1.188 117 A CA 1.664 53.719 52.037 0.029 0.000 0.631 117 A CB -1.005 18.173 19.000 0.297 0.000 0.822 117 A HN 0.551 nan 8.150 nan 0.000 0.447 118 F N 0.083 119.585 119.950 -0.747 0.000 2.095 118 F HA -0.192 4.357 4.527 0.036 0.000 0.298 118 F C 2.284 177.706 175.800 -0.630 0.000 1.104 118 F CA 2.031 59.271 58.000 -1.267 0.000 1.232 118 F CB -0.583 37.955 39.000 -0.770 0.000 0.987 118 F HN 0.195 nan 8.300 nan 0.000 0.475 119 M N 0.011 119.333 119.600 -0.462 0.000 2.117 119 M HA -0.213 4.292 4.480 0.042 0.000 0.262 119 M C 2.100 178.203 176.300 -0.329 0.000 1.065 119 M CA 1.944 56.981 55.300 -0.439 0.000 1.114 119 M CB -0.421 32.026 32.600 -0.255 0.000 1.361 119 M HN 0.169 nan 8.290 nan 0.000 0.408 120 E N 0.135 120.199 120.200 -0.226 0.000 2.058 120 E HA -0.206 4.169 4.350 0.042 0.000 0.194 120 E C 2.064 178.576 176.600 -0.147 0.000 0.997 120 E CA 1.342 57.656 56.400 -0.143 0.000 0.801 120 E CB -0.283 29.376 29.700 -0.069 0.000 0.746 120 E HN 0.539 nan 8.360 nan 0.000 0.450 121 A N 1.456 124.168 122.820 -0.180 0.000 1.892 121 A HA -0.223 4.122 4.320 0.042 0.000 0.218 121 A C 2.246 179.738 177.584 -0.154 0.000 1.188 121 A CA 1.394 53.370 52.037 -0.102 0.000 0.631 121 A CB -0.881 18.101 19.000 -0.030 0.000 0.822 121 A HN 0.158 nan 8.150 nan 0.000 0.447 122 L N -0.726 120.297 121.223 -0.333 0.000 2.043 122 L HA -0.223 4.142 4.340 0.042 0.000 0.212 122 L C 0.872 177.644 176.870 -0.164 0.000 1.075 122 L CA 1.041 55.702 54.840 -0.299 0.000 0.752 122 L CB -0.582 41.195 42.059 -0.470 0.000 0.891 122 L HN 0.525 nan 8.230 nan 0.000 0.432 123 Q N -0.886 118.825 119.800 -0.147 0.000 2.294 123 Q HA 0.503 4.868 4.340 0.042 0.000 0.257 123 Q C 0.473 176.437 176.000 -0.060 0.000 0.955 123 Q CA 0.545 56.295 55.803 -0.087 0.000 0.936 123 Q CB 1.366 30.054 28.738 -0.083 0.000 1.188 123 Q HN 0.277 nan 8.270 nan 0.000 0.420 124 A N 2.233 125.033 122.820 -0.033 0.000 3.790 124 A HA 0.096 4.441 4.320 0.042 0.000 0.196 124 A C 1.147 178.732 177.584 0.001 0.000 0.986 124 A CA 0.299 52.330 52.037 -0.011 0.000 1.937 124 A CB -1.797 17.201 19.000 -0.004 0.000 0.677 124 A HN 1.607 nan 8.150 nan 0.000 0.675 125 G N -1.129 107.664 108.800 -0.011 0.000 2.130 125 G HA2 0.298 4.283 3.960 0.042 0.000 0.216 125 G HA3 0.298 4.283 3.960 0.042 0.000 0.216 125 G C 0.927 175.841 174.900 0.023 0.000 0.999 125 G CA 1.054 46.157 45.100 0.006 0.000 0.686 125 G HN 2.392 nan 8.290 nan 0.000 0.515 126 A N 0.004 122.834 122.820 0.017 0.000 2.327 126 A HA 0.606 4.951 4.320 0.042 0.000 0.255 126 A C 0.588 178.191 177.584 0.031 0.000 1.099 126 A CA 0.585 52.659 52.037 0.061 0.000 0.801 126 A CB 0.384 19.456 19.000 0.120 0.000 1.062 126 A HN 0.973 nan 8.150 nan 0.000 0.496 127 D N -0.999 119.453 120.400 0.087 0.000 2.493 127 D HA 0.326 4.991 4.640 0.042 0.000 0.239 127 D C 0.770 177.091 176.300 0.035 0.000 1.049 127 D CA -0.627 53.395 54.000 0.037 0.000 1.008 127 D CB 0.915 41.782 40.800 0.112 0.000 1.398 127 D HN 0.300 nan 8.370 nan 0.000 0.513 128 I N 0.634 121.062 120.570 -0.236 0.000 2.236 128 I HA -0.340 3.855 4.170 0.042 0.000 0.249 128 I C 2.486 178.554 176.117 -0.083 0.000 1.102 128 I CA 2.004 63.161 61.300 -0.237 0.000 1.365 128 I CB -0.363 37.124 38.000 -0.856 0.000 1.051 128 I HN 0.503 nan 8.210 nan 0.000 0.420 129 S N 0.445 116.126 115.700 -0.031 0.000 2.500 129 S HA -0.154 4.341 4.470 0.042 0.000 0.239 129 S C 1.741 176.378 174.600 0.061 0.000 0.989 129 S CA 0.978 59.223 58.200 0.075 0.000 0.951 129 S CB -0.419 62.879 63.200 0.164 0.000 0.759 129 S HN 0.447 nan 8.310 nan 0.000 0.523 130 M N 0.574 120.262 119.600 0.147 0.000 2.561 130 M HA 0.381 4.886 4.480 0.042 0.000 0.238 130 M C 1.706 178.119 176.300 0.189 0.000 1.131 130 M CA 0.127 55.545 55.300 0.197 0.000 1.046 130 M CB -0.292 32.518 32.600 0.351 0.000 1.532 130 M HN 0.345 nan 8.290 nan 0.000 0.497 131 I N 0.527 121.030 120.570 -0.111 0.000 2.229 131 I HA -0.319 3.876 4.170 0.042 0.000 0.250 131 I C 2.092 178.098 176.117 -0.185 0.000 1.096 131 I CA 1.788 62.706 61.300 -0.636 0.000 1.358 131 I CB -0.196 37.342 38.000 -0.770 0.000 1.047 131 I HN 0.413 nan 8.210 nan 0.000 0.422 132 G N -0.519 108.217 108.800 -0.107 0.000 2.448 132 G HA2 -0.265 3.720 3.960 0.042 0.000 0.219 132 G HA3 -0.265 3.720 3.960 0.042 0.000 0.219 132 G C 1.417 176.252 174.900 -0.109 0.000 1.127 132 G CA 0.434 45.482 45.100 -0.088 0.000 0.766 132 G HN 0.531 nan 8.290 nan 0.000 0.552 133 Q N -0.869 118.818 119.800 -0.189 0.000 2.500 133 Q HA 0.036 4.401 4.340 0.042 0.000 0.213 133 Q C 0.716 176.362 176.000 -0.591 0.000 0.974 133 Q CA 0.504 56.038 55.803 -0.448 0.000 0.918 133 Q CB -0.054 28.280 28.738 -0.674 0.000 0.980 133 Q HN 0.645 nan 8.270 nan 0.000 0.505 134 F N -1.558 118.341 119.950 -0.085 0.000 2.683 134 F HA 0.332 4.883 4.527 0.040 0.000 0.306 134 F C 1.264 177.034 175.800 -0.049 0.000 1.102 134 F CA 0.052 58.022 58.000 -0.049 0.000 1.244 134 F CB 0.950 39.928 39.000 -0.037 0.000 1.029 134 F HN 0.001 nan 8.300 nan 0.000 0.545 135 G N 1.020 109.853 108.800 0.056 0.000 2.166 135 G HA2 -0.305 3.679 3.960 0.042 0.000 0.260 135 G HA3 -0.305 3.679 3.960 0.042 0.000 0.260 135 G C 0.649 175.586 174.900 0.061 0.000 0.986 135 G CA 0.705 45.825 45.100 0.033 0.000 0.683 135 G HN 0.672 nan 8.290 nan 0.000 0.527 136 V N -2.752 117.204 119.914 0.070 0.000 3.085 136 V HA 0.686 4.831 4.120 0.042 0.000 0.345 136 V C 1.906 178.059 176.094 0.098 0.000 1.397 136 V CA 1.058 63.452 62.300 0.156 0.000 1.165 136 V CB 0.125 32.075 31.823 0.212 0.000 1.153 136 V HN 0.758 nan 8.190 nan 0.000 0.495 137 G N 0.453 109.247 108.800 -0.010 0.000 2.498 137 G HA2 -0.262 3.723 3.960 0.042 0.000 0.219 137 G HA3 -0.262 3.723 3.960 0.042 0.000 0.219 137 G C 1.111 175.987 174.900 -0.039 0.000 1.119 137 G CA 1.063 46.133 45.100 -0.050 0.000 0.766 137 G HN 0.595 nan 8.290 nan 0.000 0.552 138 F N 1.215 121.041 119.950 -0.206 0.000 2.087 138 F HA -0.220 4.332 4.527 0.042 0.000 0.299 138 F C 2.239 177.885 175.800 -0.257 0.000 1.100 138 F CA 1.481 59.279 58.000 -0.336 0.000 1.226 138 F CB -0.246 38.386 39.000 -0.613 0.000 0.983 138 F HN 0.262 nan 8.300 nan 0.000 0.479 139 Y N 0.349 120.652 120.300 0.004 0.000 2.574 139 Y HA -0.103 4.470 4.550 0.040 0.000 0.294 139 Y C 2.750 178.638 175.900 -0.021 0.000 1.142 139 Y CA 0.793 58.903 58.100 0.017 0.000 1.314 139 Y CB -1.269 37.245 38.460 0.089 0.000 0.991 139 Y HN 0.206 nan 8.280 nan 0.000 0.555 140 S N -0.108 115.598 115.700 0.010 0.000 2.493 140 S HA -0.209 4.286 4.470 0.042 0.000 0.243 140 S C 2.201 176.762 174.600 -0.064 0.000 0.991 140 S CA 0.619 58.822 58.200 0.005 0.000 0.957 140 S CB -0.584 62.618 63.200 0.004 0.000 0.756 140 S HN 0.417 nan 8.310 nan 0.000 0.521 141 A N 0.861 123.522 122.820 -0.265 0.000 1.978 141 A HA -0.052 4.293 4.320 0.042 0.000 0.220 141 A C 1.769 179.046 177.584 -0.512 0.000 1.170 141 A CA 1.339 53.092 52.037 -0.473 0.000 0.636 141 A CB -1.091 17.430 19.000 -0.799 0.000 0.810 141 A HN 0.669 nan 8.150 nan 0.000 0.448 142 Y N -0.189 120.015 120.300 -0.159 0.000 2.578 142 Y HA 0.092 4.666 4.550 0.041 0.000 0.297 142 Y C 1.856 177.715 175.900 -0.069 0.000 1.176 142 Y CA 0.349 58.401 58.100 -0.079 0.000 1.315 142 Y CB -0.375 38.082 38.460 -0.006 0.000 1.031 142 Y HN 0.211 nan 8.280 nan 0.000 0.524 143 L N -0.724 120.492 121.223 -0.010 0.000 2.083 143 L HA -0.163 4.202 4.340 0.042 0.000 0.209 143 L C 1.972 178.783 176.870 -0.099 0.000 1.083 143 L CA 1.462 56.295 54.840 -0.011 0.000 0.752 143 L CB -0.329 41.747 42.059 0.028 0.000 0.899 143 L HN 0.300 nan 8.230 nan 0.000 0.433 144 V N -5.349 114.393 119.914 -0.288 0.000 3.562 144 V HA 0.483 4.628 4.120 0.042 0.000 0.270 144 V C 0.653 176.578 176.094 -0.282 0.000 1.418 144 V CA 0.027 62.114 62.300 -0.354 0.000 1.033 144 V CB 0.146 31.496 31.823 -0.789 0.000 0.820 144 V HN 0.095 nan 8.190 nan 0.000 0.441 145 A N 1.508 124.147 122.820 -0.302 0.000 2.330 145 A HA 0.662 5.007 4.320 0.042 0.000 0.327 145 A C 0.938 178.477 177.584 -0.075 0.000 1.155 145 A CA 0.148 52.049 52.037 -0.227 0.000 0.803 145 A CB 1.184 19.970 19.000 -0.357 0.000 1.208 145 A HN 0.521 nan 8.150 nan 0.000 0.477 146 E N 1.769 121.986 120.200 0.028 0.000 2.216 146 E HA -0.014 4.361 4.350 0.042 0.000 0.192 146 E C 0.470 177.181 176.600 0.185 0.000 0.988 146 E CA 0.932 57.400 56.400 0.114 0.000 0.834 146 E CB 0.122 29.874 29.700 0.087 0.000 0.772 146 E HN 0.499 nan 8.360 nan 0.000 0.479 147 K N 0.415 120.913 120.400 0.162 0.000 2.498 147 K HA 0.423 4.768 4.320 0.042 0.000 0.254 147 K C -1.913 174.846 176.600 0.264 0.000 0.933 147 K CA -0.766 55.659 56.287 0.231 0.000 0.806 147 K CB 2.682 35.232 32.500 0.084 0.000 1.301 147 K HN -0.039 nan 8.250 nan 0.000 0.432 148 V N 2.459 122.562 119.914 0.316 0.000 2.588 148 V HA 0.448 4.593 4.120 0.042 0.000 0.304 148 V C -0.842 175.559 176.094 0.512 0.000 1.042 148 V CA -0.718 61.768 62.300 0.310 0.000 0.877 148 V CB 1.986 33.906 31.823 0.162 0.000 0.996 148 V HN 0.895 nan 8.190 nan 0.000 0.425 149 T N 3.986 118.802 114.554 0.436 0.000 2.779 149 T HA 0.598 4.973 4.350 0.042 0.000 0.280 149 T C -0.447 174.478 174.700 0.376 0.000 0.987 149 T CA -0.434 61.926 62.100 0.433 0.000 0.966 149 T CB 1.619 70.717 68.868 0.383 0.000 0.933 149 T HN 0.345 nan 8.240 nan 0.000 0.442 150 V N 5.260 125.444 119.914 0.450 0.000 2.378 150 V HA 0.415 4.560 4.120 0.042 0.000 0.288 150 V C -0.392 175.819 176.094 0.195 0.000 1.016 150 V CA -0.908 61.533 62.300 0.236 0.000 0.840 150 V CB 1.160 33.012 31.823 0.047 0.000 0.994 150 V HN 0.743 nan 8.190 nan 0.000 0.431 151 I N 4.052 124.695 120.570 0.121 0.000 2.336 151 I HA 0.588 4.783 4.170 0.042 0.000 0.292 151 I C 0.217 176.373 176.117 0.064 0.000 0.991 151 I CA 0.152 61.516 61.300 0.107 0.000 1.227 151 I CB 1.400 39.446 38.000 0.077 0.000 1.366 151 I HN 0.627 nan 8.210 nan 0.000 0.466 152 T N 5.459 120.063 114.554 0.082 0.000 2.923 152 T HA 0.546 4.921 4.350 0.042 0.000 0.311 152 T C -1.194 173.553 174.700 0.080 0.000 1.183 152 T CA -0.661 61.472 62.100 0.056 0.000 1.020 152 T CB 1.758 70.645 68.868 0.032 0.000 1.165 152 T HN 0.601 nan 8.240 nan 0.000 0.482 153 K N 2.772 123.202 120.400 0.051 0.000 2.578 153 K HA 0.430 4.775 4.320 0.042 0.000 0.250 153 K C -1.442 175.202 176.600 0.072 0.000 0.955 153 K CA -0.716 55.604 56.287 0.056 0.000 0.825 153 K CB 0.755 33.259 32.500 0.006 0.000 1.151 153 K HN 0.704 nan 8.250 nan 0.000 0.432 154 H N 3.557 122.641 119.070 0.024 0.000 2.479 154 H HA 0.314 4.895 4.556 0.041 0.000 0.335 154 H C 0.216 175.550 175.328 0.011 0.000 1.142 154 H CA -0.198 55.857 56.048 0.012 0.000 1.234 154 H CB 1.528 31.305 29.762 0.025 0.000 1.503 154 H HN 0.685 nan 8.280 nan 0.000 0.510 155 N N 2.169 120.787 118.700 -0.136 0.000 2.094 155 N HA -0.165 4.600 4.740 0.042 0.000 0.191 155 N C 0.466 176.066 175.510 0.150 0.000 1.023 155 N CA 1.255 54.297 53.050 -0.013 0.000 0.857 155 N CB -0.014 38.413 38.487 -0.099 0.000 1.013 155 N HN 0.611 nan 8.380 nan 0.000 0.426 156 D N 0.192 120.825 120.400 0.388 0.000 2.324 156 D HA 0.064 4.729 4.640 0.042 0.000 0.235 156 D C -0.157 176.230 176.300 0.146 0.000 1.095 156 D CA 0.568 54.701 54.000 0.222 0.000 0.871 156 D CB 0.102 41.019 40.800 0.195 0.000 0.906 156 D HN 0.216 nan 8.370 nan 0.000 0.522 157 D N -0.810 119.685 120.400 0.158 0.000 2.713 157 D HA 0.095 4.760 4.640 0.042 0.000 0.306 157 D C -0.661 175.691 176.300 0.087 0.000 1.299 157 D CA -0.457 53.630 54.000 0.145 0.000 0.823 157 D CB 1.228 42.151 40.800 0.204 0.000 1.353 157 D HN -0.321 nan 8.370 nan 0.000 0.447 158 E N 0.319 120.528 120.200 0.015 0.000 2.312 158 E HA 0.179 4.554 4.350 0.042 0.000 0.259 158 E C -0.280 176.070 176.600 -0.416 0.000 1.122 158 E CA -0.394 55.863 56.400 -0.239 0.000 0.922 158 E CB 0.611 30.078 29.700 -0.387 0.000 1.109 158 E HN 0.318 nan 8.360 nan 0.000 0.442 159 Q N 0.772 120.348 119.800 -0.373 0.000 2.286 159 Q HA 0.189 4.554 4.340 0.042 0.000 0.257 159 Q C -1.434 174.286 176.000 -0.466 0.000 0.941 159 Q CA -0.010 55.633 55.803 -0.266 0.000 0.912 159 Q CB 0.356 29.023 28.738 -0.119 0.000 1.192 159 Q HN 0.325 nan 8.270 nan 0.000 0.410 160 Y N 0.834 121.172 120.300 0.064 0.000 2.524 160 Y HA 0.664 5.239 4.550 0.041 0.000 0.344 160 Y C -0.304 175.663 175.900 0.112 0.000 1.012 160 Y CA -1.067 57.087 58.100 0.089 0.000 1.068 160 Y CB 2.150 40.669 38.460 0.099 0.000 1.249 160 Y HN 0.655 nan 8.280 nan 0.000 0.468 161 A N 2.032 125.035 122.820 0.306 0.000 2.291 161 A HA 0.487 4.832 4.320 0.042 0.000 0.311 161 A C -1.733 176.059 177.584 0.347 0.000 1.224 161 A CA -0.542 51.660 52.037 0.275 0.000 0.821 161 A CB 0.170 19.287 19.000 0.196 0.000 1.172 161 A HN 0.856 nan 8.150 nan 0.000 0.494 162 W N 2.668 124.063 121.300 0.159 0.000 2.496 162 W HA 0.651 5.336 4.660 0.043 0.000 0.327 162 W C -0.240 176.399 176.519 0.200 0.000 1.086 162 W CA -0.073 57.374 57.345 0.169 0.000 1.222 162 W CB 1.113 30.616 29.460 0.073 0.000 1.304 162 W HN 0.622 nan 8.180 nan 0.000 0.547 163 E N 3.611 123.706 120.200 -0.175 0.000 2.352 163 E HA 0.432 4.807 4.350 0.042 0.000 0.280 163 E C -1.865 174.418 176.600 -0.529 0.000 0.930 163 E CA -0.569 55.742 56.400 -0.147 0.000 0.765 163 E CB 2.206 31.936 29.700 0.050 0.000 1.219 163 E HN 0.284 nan 8.360 nan 0.000 0.434 164 S N 1.309 116.873 115.700 -0.228 0.000 2.533 164 S HA 0.490 4.985 4.470 0.042 0.000 0.271 164 S C -0.861 173.921 174.600 0.302 0.000 1.143 164 S CA -0.405 57.809 58.200 0.024 0.000 0.891 164 S CB 0.993 64.287 63.200 0.157 0.000 1.105 164 S HN 0.288 nan 8.310 nan 0.000 0.468 165 S N 2.779 118.613 115.700 0.223 0.000 2.537 165 S HA 0.637 5.132 4.470 0.042 0.000 0.246 165 S C 0.776 175.481 174.600 0.175 0.000 1.036 165 S CA 0.136 58.492 58.200 0.260 0.000 1.041 165 S CB -0.284 63.004 63.200 0.146 0.000 0.799 165 S HN 1.544 nan 8.310 nan 0.000 0.456 166 A N 1.263 124.157 122.820 0.124 0.000 5.823 166 A HA 0.143 4.488 4.320 0.042 0.000 0.273 166 A C 1.385 179.031 177.584 0.103 0.000 2.094 166 A CA 0.476 52.511 52.037 -0.003 0.000 0.713 166 A CB -1.797 17.062 19.000 -0.234 0.000 1.132 166 A HN 1.841 nan 8.150 nan 0.000 0.363 167 G N -2.216 106.615 108.800 0.051 0.000 2.155 167 G HA2 0.340 4.325 3.960 0.042 0.000 0.257 167 G HA3 0.340 4.325 3.960 0.042 0.000 0.257 167 G C 1.373 176.339 174.900 0.110 0.000 0.983 167 G CA 1.072 46.212 45.100 0.066 0.000 0.676 167 G HN 3.200 nan 8.290 nan 0.000 0.528 168 G N -2.162 106.761 108.800 0.205 0.000 2.195 168 G HA2 0.229 4.214 3.960 0.042 0.000 0.224 168 G HA3 0.229 4.214 3.960 0.042 0.000 0.224 168 G C 0.547 175.664 174.900 0.360 0.000 0.990 168 G CA 1.338 46.607 45.100 0.282 0.000 0.639 168 G HN 2.620 nan 8.290 nan 0.000 0.514 169 S N -0.583 115.284 115.700 0.279 0.000 2.607 169 S HA 0.904 5.399 4.470 0.042 0.000 0.273 169 S C -0.703 173.828 174.600 -0.114 0.000 1.148 169 S CA -0.281 57.890 58.200 -0.048 0.000 0.833 169 S CB 2.428 65.560 63.200 -0.114 0.000 1.130 169 S HN 1.699 nan 8.310 nan 0.000 0.470 170 F N -0.753 118.882 119.950 -0.524 0.000 2.613 170 F HA 0.895 5.448 4.527 0.043 0.000 0.314 170 F C -0.287 175.317 175.800 -0.327 0.000 1.075 170 F CA -0.698 56.957 58.000 -0.575 0.000 0.945 170 F CB 1.388 39.775 39.000 -1.021 0.000 1.310 170 F HN 0.814 nan 8.300 nan 0.000 0.467 171 T N -0.507 113.929 114.554 -0.197 0.000 2.950 171 T HA 0.843 5.218 4.350 0.042 0.000 0.288 171 T C -1.180 173.571 174.700 0.084 0.000 1.035 171 T CA -0.785 61.270 62.100 -0.074 0.000 1.028 171 T CB 1.771 70.598 68.868 -0.067 0.000 1.109 171 T HN 0.726 nan 8.240 nan 0.000 0.514 172 V N 1.882 121.930 119.914 0.224 0.000 2.789 172 V HA 0.810 4.955 4.120 0.042 0.000 0.311 172 V C -0.300 175.931 176.094 0.229 0.000 1.073 172 V CA -1.093 61.367 62.300 0.266 0.000 0.921 172 V CB 1.914 33.911 31.823 0.290 0.000 1.009 172 V HN 1.219 nan 8.190 nan 0.000 0.426 173 R N 0.710 121.359 120.500 0.248 0.000 2.739 173 R HA 0.663 5.028 4.340 0.042 0.000 0.271 173 R C -0.589 175.882 176.300 0.284 0.000 1.010 173 R CA -0.609 55.620 56.100 0.215 0.000 0.897 173 R CB 1.811 32.188 30.300 0.129 0.000 1.236 173 R HN 0.679 nan 8.270 nan 0.000 0.466 174 T N -1.001 113.681 114.554 0.214 0.000 2.916 174 T HA 0.073 4.448 4.350 0.042 0.000 0.303 174 T C -0.134 174.585 174.700 0.031 0.000 1.025 174 T CA -0.397 61.747 62.100 0.073 0.000 1.142 174 T CB 0.874 69.731 68.868 -0.018 0.000 0.947 174 T HN 0.595 nan 8.240 nan 0.000 0.544 175 D N 1.834 122.219 120.400 -0.026 0.000 2.280 175 D HA 0.295 4.960 4.640 0.042 0.000 0.243 175 D C 1.327 177.619 176.300 -0.013 0.000 1.129 175 D CA -0.444 53.562 54.000 0.010 0.000 0.848 175 D CB 1.175 41.993 40.800 0.029 0.000 1.107 175 D HN 0.689 nan 8.370 nan 0.000 0.471 176 T N 0.484 115.042 114.554 0.007 0.000 3.060 176 T HA 0.281 4.656 4.350 0.042 0.000 0.249 176 T C 1.323 176.028 174.700 0.008 0.000 1.079 176 T CA -0.133 61.968 62.100 0.002 0.000 1.013 176 T CB -0.025 68.847 68.868 0.008 0.000 0.975 176 T HN 0.328 nan 8.240 nan 0.000 0.518 177 G N 1.381 110.191 108.800 0.017 0.000 2.504 177 G HA2 0.166 4.151 3.960 0.042 0.000 0.291 177 G HA3 0.166 4.151 3.960 0.042 0.000 0.291 177 G C -0.200 174.709 174.900 0.014 0.000 1.345 177 G CA -0.570 44.543 45.100 0.021 0.000 1.090 177 G HN 0.458 nan 8.290 nan 0.000 0.591 178 E N 0.664 120.875 120.200 0.018 0.000 2.498 178 E HA 0.192 4.567 4.350 0.042 0.000 0.252 178 E C -1.957 174.649 176.600 0.010 0.000 1.025 178 E CA -0.789 55.621 56.400 0.016 0.000 0.938 178 E CB 0.280 29.994 29.700 0.022 0.000 0.947 178 E HN 0.077 nan 8.360 nan 0.000 0.478 179 P HA 0.005 nan 4.420 nan 0.000 0.268 179 P C 0.019 177.320 177.300 0.002 0.000 1.205 179 P CA 0.269 63.368 63.100 -0.003 0.000 0.771 179 P CB 0.587 32.284 31.700 -0.006 0.000 0.858 180 M N 0.536 120.135 119.600 -0.003 0.000 2.337 180 M HA 0.319 4.824 4.480 0.042 0.000 0.256 180 M C 1.161 177.457 176.300 -0.008 0.000 1.075 180 M CA 0.708 56.007 55.300 -0.002 0.000 1.024 180 M CB 0.026 32.621 32.600 -0.007 0.000 1.429 180 M HN 0.489 nan 8.290 nan 0.000 0.497 181 G N 2.067 110.860 108.800 -0.011 0.000 4.365 181 G HA2 -0.264 3.721 3.960 0.042 0.000 0.214 181 G HA3 -0.264 3.721 3.960 0.042 0.000 0.214 181 G C 0.213 175.095 174.900 -0.030 0.000 1.450 181 G CA 0.244 45.335 45.100 -0.015 0.000 0.937 181 G HN 0.588 nan 8.290 nan 0.000 0.625 182 R N 0.055 120.530 120.500 -0.043 0.000 2.633 182 R HA 0.547 4.912 4.340 0.042 0.000 0.256 182 R C -0.078 176.174 176.300 -0.081 0.000 1.131 182 R CA 0.659 56.720 56.100 -0.065 0.000 0.994 182 R CB 0.850 31.096 30.300 -0.090 0.000 1.261 182 R HN 2.247 nan 8.270 nan 0.000 0.446 183 G N 0.901 109.657 108.800 -0.075 0.000 2.302 183 G HA2 0.070 4.055 3.960 0.042 0.000 0.276 183 G HA3 0.070 4.055 3.960 0.042 0.000 0.276 183 G C -1.556 173.305 174.900 -0.064 0.000 1.316 183 G CA -0.540 44.504 45.100 -0.093 0.000 0.988 183 G HN 0.510 nan 8.290 nan 0.000 0.479 184 T N 0.914 115.422 114.554 -0.076 0.000 2.912 184 T HA 0.656 5.031 4.350 0.042 0.000 0.299 184 T C -0.768 173.901 174.700 -0.051 0.000 1.052 184 T CA -0.686 61.381 62.100 -0.056 0.000 0.996 184 T CB 1.854 70.674 68.868 -0.079 0.000 1.070 184 T HN 0.594 nan 8.240 nan 0.000 0.465 185 K N 1.916 122.301 120.400 -0.024 0.000 2.358 185 K HA 0.636 4.981 4.320 0.042 0.000 0.260 185 K C -1.118 175.487 176.600 0.008 0.000 0.956 185 K CA -0.832 55.442 56.287 -0.021 0.000 0.834 185 K CB 2.283 34.774 32.500 -0.015 0.000 1.102 185 K HN 0.270 nan 8.250 nan 0.000 0.431 186 V N 5.264 125.181 119.914 0.005 0.000 2.333 186 V HA 0.333 4.478 4.120 0.042 0.000 0.274 186 V C -0.075 176.017 176.094 -0.003 0.000 1.028 186 V CA -0.663 61.663 62.300 0.044 0.000 0.851 186 V CB 0.646 32.510 31.823 0.069 0.000 1.000 186 V HN 0.645 nan 8.190 nan 0.000 0.456 187 I N 6.243 126.814 120.570 0.001 0.000 2.312 187 I HA 0.375 4.570 4.170 0.042 0.000 0.290 187 I C -0.356 175.637 176.117 -0.208 0.000 1.008 187 I CA -0.305 60.927 61.300 -0.114 0.000 1.226 187 I CB 1.275 39.206 38.000 -0.116 0.000 1.371 187 I HN 0.360 nan 8.210 nan 0.000 0.468 188 L N 6.357 127.433 121.223 -0.246 0.000 2.264 188 L HA 0.329 4.694 4.340 0.042 0.000 0.287 188 L C -0.012 176.671 176.870 -0.312 0.000 1.039 188 L CA -0.633 54.053 54.840 -0.256 0.000 0.829 188 L CB 0.128 42.038 42.059 -0.248 0.000 1.211 188 L HN 0.515 nan 8.230 nan 0.000 0.427 189 H N 5.421 124.457 119.070 -0.057 0.000 3.089 189 H HA 0.218 4.799 4.556 0.042 0.000 0.262 189 H C 0.095 175.391 175.328 -0.055 0.000 1.160 189 H CA -0.252 55.778 56.048 -0.029 0.000 1.482 189 H CB 0.484 30.249 29.762 0.005 0.000 1.511 189 H HN 0.445 nan 8.280 nan 0.000 0.483 190 L N 2.917 124.142 121.223 0.003 0.000 2.467 190 L HA 0.069 4.434 4.340 0.042 0.000 0.270 190 L C 1.047 177.925 176.870 0.014 0.000 1.205 190 L CA -0.122 54.701 54.840 -0.028 0.000 0.828 190 L CB 0.556 42.610 42.059 -0.010 0.000 1.101 190 L HN 0.389 nan 8.230 nan 0.000 0.479 191 K N 1.428 121.828 120.400 0.001 0.000 2.380 191 K HA -0.038 4.307 4.320 0.042 0.000 0.267 191 K C 0.868 177.487 176.600 0.032 0.000 0.990 191 K CA -0.151 56.151 56.287 0.025 0.000 0.946 191 K CB 0.664 33.180 32.500 0.026 0.000 0.937 191 K HN 0.533 nan 8.250 nan 0.000 0.491 192 E N 1.435 121.655 120.200 0.034 0.000 2.130 192 E HA -0.243 4.132 4.350 0.042 0.000 0.196 192 E C 0.902 177.518 176.600 0.027 0.000 0.998 192 E CA 1.883 58.301 56.400 0.030 0.000 0.806 192 E CB 0.134 29.852 29.700 0.029 0.000 0.738 192 E HN 0.619 nan 8.360 nan 0.000 0.459 193 D N -0.788 119.631 120.400 0.031 0.000 2.325 193 D HA -0.072 4.593 4.640 0.042 0.000 0.225 193 D C 0.545 176.864 176.300 0.032 0.000 1.096 193 D CA 0.189 54.206 54.000 0.029 0.000 0.844 193 D CB 0.276 41.097 40.800 0.035 0.000 0.925 193 D HN 0.082 nan 8.370 nan 0.000 0.513 194 Q N 0.113 119.941 119.800 0.046 0.000 2.165 194 Q HA 0.102 4.467 4.340 0.042 0.000 0.245 194 Q C 0.977 177.023 176.000 0.078 0.000 0.841 194 Q CA 0.178 56.037 55.803 0.094 0.000 1.078 194 Q CB 0.659 29.488 28.738 0.151 0.000 1.169 194 Q HN 0.445 nan 8.270 nan 0.000 0.475 195 T N -2.815 111.746 114.554 0.011 0.000 3.160 195 T HA -0.095 4.280 4.350 0.042 0.000 0.257 195 T C 1.457 176.125 174.700 -0.053 0.000 1.147 195 T CA 0.741 62.845 62.100 0.007 0.000 1.064 195 T CB 0.035 68.906 68.868 0.005 0.000 0.949 195 T HN 0.488 nan 8.240 nan 0.000 0.526 196 E N 0.735 120.828 120.200 -0.179 0.000 2.171 196 E HA -0.257 4.118 4.350 0.042 0.000 0.197 196 E C 0.948 177.355 176.600 -0.321 0.000 0.997 196 E CA 1.164 57.378 56.400 -0.310 0.000 0.810 196 E CB -0.784 28.626 29.700 -0.485 0.000 0.738 196 E HN 0.648 nan 8.360 nan 0.000 0.467 197 Y N 0.729 121.067 120.300 0.063 0.000 2.619 197 Y HA 0.128 4.701 4.550 0.039 0.000 0.308 197 Y C 1.644 177.592 175.900 0.080 0.000 1.192 197 Y CA 0.397 58.563 58.100 0.111 0.000 1.319 197 Y CB 0.009 38.579 38.460 0.183 0.000 1.030 197 Y HN 0.075 nan 8.280 nan 0.000 0.517 198 L N -0.760 120.531 121.223 0.114 0.000 2.554 198 L HA 0.117 4.481 4.340 0.042 0.000 0.225 198 L C 0.397 177.300 176.870 0.055 0.000 1.104 198 L CA 0.199 55.088 54.840 0.081 0.000 0.866 198 L CB 0.096 42.186 42.059 0.052 0.000 1.047 198 L HN 0.062 nan 8.230 nan 0.000 0.468 199 E N 0.822 121.040 120.200 0.030 0.000 2.289 199 E HA -0.030 4.345 4.350 0.042 0.000 0.278 199 E C 0.600 177.219 176.600 0.031 0.000 1.032 199 E CA -0.114 56.295 56.400 0.014 0.000 0.854 199 E CB 1.474 31.162 29.700 -0.021 0.000 1.046 199 E HN 0.111 nan 8.360 nan 0.000 0.409 200 E N 4.359 124.577 120.200 0.031 0.000 2.049 200 E HA -0.286 4.089 4.350 0.042 0.000 0.198 200 E C 1.809 178.423 176.600 0.024 0.000 1.007 200 E CA 1.694 58.115 56.400 0.035 0.000 0.809 200 E CB 0.140 29.857 29.700 0.030 0.000 0.749 200 E HN 0.510 nan 8.360 nan 0.000 0.450 201 R N -0.010 120.496 120.500 0.010 0.000 2.152 201 R HA -0.120 4.245 4.340 0.042 0.000 0.232 201 R C 2.347 178.649 176.300 0.003 0.000 1.117 201 R CA 1.399 57.500 56.100 0.002 0.000 0.981 201 R CB -0.381 29.915 30.300 -0.007 0.000 0.870 201 R HN -0.006 nan 8.270 nan 0.000 0.451 202 R N 1.652 122.156 120.500 0.005 0.000 2.062 202 R HA 0.086 4.450 4.340 0.042 0.000 0.229 202 R C 2.096 178.434 176.300 0.064 0.000 1.128 202 R CA 1.357 57.465 56.100 0.013 0.000 0.960 202 R CB -0.469 29.808 30.300 -0.039 0.000 0.855 202 R HN 0.314 nan 8.270 nan 0.000 0.432 203 I N 0.649 121.267 120.570 0.081 0.000 2.226 203 I HA -0.281 3.914 4.170 0.042 0.000 0.245 203 I C 2.213 178.353 176.117 0.038 0.000 1.100 203 I CA 1.437 62.790 61.300 0.089 0.000 1.374 203 I CB -0.260 37.797 38.000 0.094 0.000 1.057 203 I HN 0.170 nan 8.210 nan 0.000 0.413 204 K N 0.468 120.882 120.400 0.023 0.000 2.025 204 K HA -0.231 4.114 4.320 0.042 0.000 0.207 204 K C 2.082 178.671 176.600 -0.019 0.000 1.049 204 K CA 1.464 57.752 56.287 0.001 0.000 0.933 204 K CB -0.209 32.290 32.500 -0.002 0.000 0.714 204 K HN 0.336 nan 8.250 nan 0.000 0.438 205 E N 1.093 121.285 120.200 -0.014 0.000 2.070 205 E HA -0.224 4.151 4.350 0.042 0.000 0.197 205 E C 1.984 178.551 176.600 -0.054 0.000 1.004 205 E CA 1.352 57.733 56.400 -0.032 0.000 0.805 205 E CB -0.058 29.632 29.700 -0.016 0.000 0.744 205 E HN 0.245 nan 8.360 nan 0.000 0.451 206 I N 0.312 120.873 120.570 -0.015 0.000 2.252 206 I HA -0.237 3.958 4.170 0.042 0.000 0.245 206 I C 2.416 178.503 176.117 -0.050 0.000 1.102 206 I CA 0.577 61.870 61.300 -0.013 0.000 1.385 206 I CB -0.145 37.881 38.000 0.043 0.000 1.064 206 I HN 0.067 nan 8.210 nan 0.000 0.414 207 V N 0.999 120.885 119.914 -0.047 0.000 2.255 207 V HA -0.329 3.816 4.120 0.042 0.000 0.247 207 V C 2.567 178.600 176.094 -0.102 0.000 1.051 207 V CA 1.877 64.141 62.300 -0.059 0.000 1.018 207 V CB -0.785 31.014 31.823 -0.040 0.000 0.641 207 V HN 0.409 nan 8.190 nan 0.000 0.445 208 K N 0.317 120.649 120.400 -0.113 0.000 2.074 208 K HA -0.281 4.064 4.320 0.042 0.000 0.209 208 K C 2.325 178.805 176.600 -0.199 0.000 1.048 208 K CA 2.173 58.369 56.287 -0.153 0.000 0.926 208 K CB -0.188 32.241 32.500 -0.120 0.000 0.713 208 K HN 0.442 nan 8.250 nan 0.000 0.444 209 K N -0.843 119.418 120.400 -0.232 0.000 2.031 209 K HA -0.143 4.202 4.320 0.042 0.000 0.205 209 K C 1.578 177.939 176.600 -0.399 0.000 1.049 209 K CA 1.357 57.423 56.287 -0.368 0.000 0.939 209 K CB 0.060 32.235 32.500 -0.543 0.000 0.717 209 K HN 0.291 nan 8.250 nan 0.000 0.438 210 H N -1.797 117.229 119.070 -0.073 0.000 3.046 210 H HA 0.263 4.835 4.556 0.027 0.000 0.262 210 H C 0.375 175.664 175.328 -0.064 0.000 1.044 210 H CA 0.210 56.222 56.048 -0.059 0.000 1.209 210 H CB 1.356 31.075 29.762 -0.071 0.000 1.507 210 H HN 0.035 nan 8.280 nan 0.000 0.507 211 S N 1.420 117.119 115.700 -0.002 0.000 2.952 211 S HA -0.009 4.486 4.470 0.042 0.000 0.251 211 S C 1.773 176.315 174.600 -0.097 0.000 1.021 211 S CA -0.340 57.847 58.200 -0.021 0.000 1.067 211 S CB 0.785 63.977 63.200 -0.014 0.000 1.002 211 S HN 0.382 nan 8.310 nan 0.000 0.574 212 Q N 0.485 120.137 119.800 -0.248 0.000 2.297 212 Q HA 0.045 4.410 4.340 0.042 0.000 0.204 212 Q C 0.347 176.014 176.000 -0.554 0.000 0.962 212 Q CA 1.307 56.837 55.803 -0.455 0.000 0.879 212 Q CB -0.572 27.758 28.738 -0.680 0.000 0.947 212 Q HN 0.538 nan 8.270 nan 0.000 0.462 213 F N 1.088 121.038 119.950 -0.001 0.000 2.693 213 F HA 0.301 4.845 4.527 0.029 0.000 0.303 213 F C 0.807 176.601 175.800 -0.010 0.000 1.097 213 F CA -1.206 56.789 58.000 -0.009 0.000 1.330 213 F CB 0.174 39.167 39.000 -0.012 0.000 1.067 213 F HN -0.089 nan 8.300 nan 0.000 0.565 214 I N 0.655 121.292 120.570 0.113 0.000 2.710 214 I HA -0.019 4.176 4.170 0.042 0.000 0.286 214 I C 1.612 177.764 176.117 0.058 0.000 1.181 214 I CA 0.366 61.730 61.300 0.106 0.000 1.430 214 I CB 0.332 38.396 38.000 0.106 0.000 1.367 214 I HN 0.192 nan 8.210 nan 0.000 0.577 215 G N 6.536 115.312 108.800 -0.040 0.000 3.374 215 G HA2 0.150 4.135 3.960 0.042 0.000 0.252 215 G HA3 0.150 4.135 3.960 0.042 0.000 0.252 215 G C -0.304 174.196 174.900 -0.667 0.000 1.326 215 G CA 0.146 45.067 45.100 -0.299 0.000 1.133 215 G HN 0.513 nan 8.290 nan 0.000 0.528 216 Y N -0.986 119.342 120.300 0.047 0.000 2.581 216 Y HA 0.406 4.980 4.550 0.040 0.000 0.337 216 Y C -2.258 173.677 175.900 0.058 0.000 1.108 216 Y CA -2.448 55.683 58.100 0.053 0.000 1.033 216 Y CB 1.979 40.468 38.460 0.048 0.000 1.318 216 Y HN -0.095 nan 8.280 nan 0.000 0.459 217 P HA 0.317 nan 4.420 nan 0.000 0.276 217 P C -0.742 176.658 177.300 0.166 0.000 1.230 217 P CA 0.252 63.444 63.100 0.152 0.000 0.776 217 P CB 0.977 32.751 31.700 0.123 0.000 0.888 218 I N 2.540 123.180 120.570 0.117 0.000 2.354 218 I HA 0.175 4.370 4.170 0.042 0.000 0.286 218 I C 0.241 176.421 176.117 0.107 0.000 1.007 218 I CA -0.310 61.057 61.300 0.111 0.000 1.167 218 I CB 1.360 39.403 38.000 0.072 0.000 1.320 218 I HN 0.145 nan 8.210 nan 0.000 0.458 219 T N 7.075 121.721 114.554 0.152 0.000 2.733 219 T HA 0.283 4.658 4.350 0.042 0.000 0.294 219 T C -0.223 174.631 174.700 0.256 0.000 0.956 219 T CA -0.340 61.866 62.100 0.177 0.000 0.987 219 T CB 1.010 70.000 68.868 0.203 0.000 0.920 219 T HN 0.210 nan 8.240 nan 0.000 0.470 220 L N 5.795 127.124 121.223 0.178 0.000 2.295 220 L HA 0.431 4.796 4.340 0.042 0.000 0.288 220 L C -0.783 176.248 176.870 0.268 0.000 1.079 220 L CA -0.490 54.467 54.840 0.194 0.000 0.830 220 L CB -0.820 41.302 42.059 0.105 0.000 1.200 220 L HN 0.400 nan 8.230 nan 0.000 0.438 221 F N 4.496 124.454 119.950 0.013 0.000 2.518 221 F HA 0.282 4.833 4.527 0.041 0.000 0.359 221 F C 0.689 176.496 175.800 0.012 0.000 1.118 221 F CA -0.171 57.835 58.000 0.011 0.000 1.287 221 F CB 0.661 39.669 39.000 0.015 0.000 1.132 221 F HN 0.401 nan 8.300 nan 0.000 0.587 222 V N 0.121 120.118 119.914 0.138 0.000 2.716 222 V HA 0.491 4.635 4.120 0.042 0.000 0.304 222 V C -0.072 176.078 176.094 0.093 0.000 1.053 222 V CA -1.027 61.325 62.300 0.087 0.000 0.984 222 V CB 1.464 33.305 31.823 0.030 0.000 1.021 222 V HN 0.677 nan 8.190 nan 0.000 0.467 223 E N 2.255 122.498 120.200 0.073 0.000 2.331 223 E HA 0.661 5.036 4.350 0.042 0.000 0.272 223 E C 0.102 176.729 176.600 0.045 0.000 1.036 223 E CA 0.143 56.583 56.400 0.066 0.000 0.864 223 E CB 1.577 31.309 29.700 0.053 0.000 1.035 223 E HN 1.042 nan 8.360 nan 0.000 0.408 224 K N 0.000 120.426 120.400 0.044 0.000 2.780 224 K HA 0.000 4.345 4.320 0.042 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543