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 1uyh_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 0.000 176.615 176.600 0.025 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.703 29.700 0.005 0.000 0.812 17 V N 1.934 121.849 119.914 0.001 0.000 2.364 17 V HA 0.284 4.427 4.120 0.038 0.000 0.272 17 V C -0.220 175.841 176.094 -0.055 0.000 1.036 17 V CA -0.480 61.819 62.300 -0.002 0.000 0.880 17 V CB 0.978 32.793 31.823 -0.013 0.000 0.991 17 V HN 0.612 nan 8.190 nan 0.000 0.460 18 E N 2.761 122.934 120.200 -0.046 0.000 2.227 18 E HA 0.424 4.797 4.350 0.038 0.000 0.282 18 E C -0.476 175.904 176.600 -0.367 0.000 1.015 18 E CA -0.375 55.890 56.400 -0.225 0.000 0.823 18 E CB 1.374 30.963 29.700 -0.184 0.000 1.081 18 E HN 0.643 nan 8.360 nan 0.000 0.396 19 T N 3.356 117.578 114.554 -0.555 0.000 2.794 19 T HA 0.471 4.843 4.350 0.038 0.000 0.280 19 T C -0.726 173.427 174.700 -0.913 0.000 0.987 19 T CA -0.477 61.288 62.100 -0.558 0.000 0.993 19 T CB 0.275 68.936 68.868 -0.344 0.000 0.939 19 T HN 0.200 nan 8.240 nan 0.000 0.449 20 F N 1.077 120.573 119.950 -0.757 0.000 2.563 20 F HA 0.670 5.220 4.527 0.038 0.000 0.316 20 F C 0.454 175.753 175.800 -0.836 0.000 1.076 20 F CA -1.329 56.154 58.000 -0.862 0.000 0.921 20 F CB 1.356 39.544 39.000 -1.353 0.000 1.209 20 F HN 0.621 nan 8.300 nan 0.000 0.462 21 A N 2.204 124.855 122.820 -0.282 0.000 2.388 21 A HA 0.562 4.904 4.320 0.038 0.000 0.257 21 A C -0.779 176.789 177.584 -0.027 0.000 1.095 21 A CA -0.313 51.642 52.037 -0.138 0.000 0.791 21 A CB -0.098 18.886 19.000 -0.027 0.000 1.029 21 A HN 0.540 nan 8.150 nan 0.000 0.489 22 F N 1.113 121.195 119.950 0.220 0.000 2.518 22 F HA 0.122 4.672 4.527 0.039 0.000 0.359 22 F C 1.404 177.294 175.800 0.150 0.000 1.118 22 F CA 0.574 58.740 58.000 0.278 0.000 1.287 22 F CB 0.561 39.684 39.000 0.206 0.000 1.132 22 F HN 0.491 nan 8.300 nan 0.000 0.587 23 Q N 1.910 121.899 119.800 0.315 0.000 2.315 23 Q HA 0.033 4.395 4.340 0.038 0.000 0.289 23 Q C 1.303 177.393 176.000 0.150 0.000 1.044 23 Q CA 0.569 56.480 55.803 0.182 0.000 0.920 23 Q CB 0.821 29.644 28.738 0.142 0.000 1.214 23 Q HN 0.903 nan 8.270 nan 0.000 0.392 24 A N 4.456 127.333 122.820 0.095 0.000 1.944 24 A HA -0.338 4.004 4.320 0.038 0.000 0.222 24 A C 1.763 179.357 177.584 0.017 0.000 1.237 24 A CA 2.461 54.530 52.037 0.053 0.000 0.668 24 A CB -0.352 18.668 19.000 0.033 0.000 0.830 24 A HN 0.802 nan 8.150 nan 0.000 0.471 25 E N -0.394 119.811 120.200 0.008 0.000 2.077 25 E HA -0.126 4.246 4.350 0.038 0.000 0.193 25 E C 1.964 178.511 176.600 -0.088 0.000 0.989 25 E CA 1.277 57.659 56.400 -0.030 0.000 0.800 25 E CB -0.230 29.462 29.700 -0.013 0.000 0.746 25 E HN 0.654 nan 8.360 nan 0.000 0.452 26 I N 0.792 121.303 120.570 -0.097 0.000 2.202 26 I HA -0.196 3.997 4.170 0.038 0.000 0.242 26 I C 2.319 178.222 176.117 -0.358 0.000 1.091 26 I CA 1.290 62.418 61.300 -0.286 0.000 1.368 26 I CB -1.537 36.356 38.000 -0.179 0.000 1.058 26 I HN 0.056 nan 8.210 nan 0.000 0.410 27 A N 0.485 123.200 122.820 -0.177 0.000 1.917 27 A HA -0.307 4.036 4.320 0.038 0.000 0.219 27 A C 2.391 179.872 177.584 -0.172 0.000 1.182 27 A CA 2.261 54.199 52.037 -0.167 0.000 0.633 27 A CB -0.867 18.146 19.000 0.022 0.000 0.819 27 A HN 0.562 nan 8.150 nan 0.000 0.448 28 Q N -1.045 118.679 119.800 -0.128 0.000 2.079 28 Q HA -0.141 4.222 4.340 0.038 0.000 0.200 28 Q C 2.010 177.925 176.000 -0.141 0.000 0.974 28 Q CA 1.577 57.313 55.803 -0.112 0.000 0.840 28 Q CB -0.247 28.441 28.738 -0.082 0.000 0.898 28 Q HN 0.585 nan 8.270 nan 0.000 0.430 29 L N 0.257 121.374 121.223 -0.176 0.000 2.017 29 L HA -0.180 4.183 4.340 0.038 0.000 0.208 29 L C 2.157 178.920 176.870 -0.179 0.000 1.073 29 L CA 1.839 56.579 54.840 -0.167 0.000 0.745 29 L CB -0.368 41.573 42.059 -0.196 0.000 0.894 29 L HN 0.335 nan 8.230 nan 0.000 0.432 30 M N -1.053 118.368 119.600 -0.299 0.000 2.073 30 M HA -0.250 4.252 4.480 0.038 0.000 0.258 30 M C 2.299 178.490 176.300 -0.182 0.000 1.070 30 M CA 2.193 57.315 55.300 -0.297 0.000 1.103 30 M CB -0.584 31.704 32.600 -0.519 0.000 1.321 30 M HN 0.291 nan 8.290 nan 0.000 0.405 31 S N 0.899 116.507 115.700 -0.154 0.000 2.370 31 S HA -0.166 4.327 4.470 0.038 0.000 0.226 31 S C 1.753 176.316 174.600 -0.062 0.000 1.033 31 S CA 1.396 59.542 58.200 -0.091 0.000 1.011 31 S CB -0.507 62.649 63.200 -0.074 0.000 0.852 31 S HN 0.318 nan 8.310 nan 0.000 0.457 32 L N 1.970 123.148 121.223 -0.076 0.000 1.970 32 L HA -0.084 4.279 4.340 0.038 0.000 0.212 32 L C 1.989 178.838 176.870 -0.036 0.000 1.071 32 L CA 1.676 56.476 54.840 -0.068 0.000 0.751 32 L CB -0.667 41.326 42.059 -0.111 0.000 0.889 32 L HN 0.287 nan 8.230 nan 0.000 0.432 33 I N -0.710 119.849 120.570 -0.018 0.000 2.185 33 I HA -0.371 3.822 4.170 0.038 0.000 0.246 33 I C 2.394 178.537 176.117 0.043 0.000 1.088 33 I CA 1.869 63.186 61.300 0.029 0.000 1.347 33 I CB -0.444 37.602 38.000 0.077 0.000 1.041 33 I HN 0.282 nan 8.210 nan 0.000 0.415 34 I N 0.578 121.164 120.570 0.027 0.000 2.315 34 I HA -0.241 3.952 4.170 0.038 0.000 0.248 34 I C 2.077 178.221 176.117 0.045 0.000 1.117 34 I CA 1.281 62.607 61.300 0.043 0.000 1.404 34 I CB -0.339 37.677 38.000 0.027 0.000 1.071 34 I HN 0.299 nan 8.210 nan 0.000 0.419 35 N N -0.368 118.350 118.700 0.030 0.000 2.387 35 N HA 0.018 4.780 4.740 0.038 0.000 0.176 35 N C 0.600 176.154 175.510 0.073 0.000 1.022 35 N CA 0.493 53.569 53.050 0.043 0.000 0.883 35 N CB -0.278 38.220 38.487 0.019 0.000 1.019 35 N HN 0.172 nan 8.380 nan 0.000 0.435 36 T N 1.967 116.557 114.554 0.061 0.000 2.928 36 T HA -0.007 4.365 4.350 0.038 0.000 0.305 36 T C -0.005 174.796 174.700 0.169 0.000 1.035 36 T CA -0.223 61.934 62.100 0.095 0.000 1.145 36 T CB 0.146 69.036 68.868 0.037 0.000 0.963 36 T HN 0.002 nan 8.240 nan 0.000 0.545 37 F N 4.679 124.679 119.950 0.083 0.000 2.541 37 F HA 0.342 4.891 4.527 0.038 0.000 0.378 37 F C -0.376 175.542 175.800 0.197 0.000 1.068 37 F CA -0.516 57.548 58.000 0.107 0.000 1.199 37 F CB -0.045 38.997 39.000 0.070 0.000 1.091 37 F HN 0.562 nan 8.300 nan 0.000 0.555 38 Y N 4.739 124.714 120.300 -0.541 0.000 2.283 38 Y HA 0.184 4.751 4.550 0.029 0.000 0.329 38 Y C 0.178 175.856 175.900 -0.370 0.000 1.181 38 Y CA -0.699 57.197 58.100 -0.340 0.000 1.283 38 Y CB 0.675 39.070 38.460 -0.108 0.000 1.186 38 Y HN 0.513 nan 8.280 nan 0.000 0.436 39 S N 2.454 117.695 115.700 -0.765 0.000 2.428 39 S HA -0.137 4.356 4.470 0.038 0.000 0.230 39 S C 1.091 175.423 174.600 -0.446 0.000 1.014 39 S CA 0.899 58.784 58.200 -0.524 0.000 0.957 39 S CB -0.176 62.811 63.200 -0.355 0.000 0.784 39 S HN 0.774 nan 8.310 nan 0.000 0.499 40 N N 1.632 119.855 118.700 -0.794 0.000 3.105 40 N HA 0.033 4.796 4.740 0.038 0.000 0.309 40 N C 0.668 176.086 175.510 -0.153 0.000 1.291 40 N CA -0.080 52.693 53.050 -0.462 0.000 1.153 40 N CB 0.001 38.217 38.487 -0.451 0.000 1.447 40 N HN 0.355 nan 8.380 nan 0.000 0.555 41 K N 0.349 120.732 120.400 -0.027 0.000 2.280 41 K HA -0.172 4.170 4.320 0.038 0.000 0.202 41 K C 1.658 178.375 176.600 0.195 0.000 1.047 41 K CA 1.028 57.396 56.287 0.135 0.000 0.942 41 K CB 0.089 32.654 32.500 0.109 0.000 0.739 41 K HN 0.564 nan 8.250 nan 0.000 0.457 42 E N 1.642 121.947 120.200 0.174 0.000 2.333 42 E HA -0.196 4.176 4.350 0.038 0.000 0.198 42 E C 1.653 178.127 176.600 -0.209 0.000 1.007 42 E CA 1.039 57.490 56.400 0.086 0.000 0.845 42 E CB -0.626 29.206 29.700 0.221 0.000 0.766 42 E HN 0.470 nan 8.360 nan 0.000 0.507 43 I N -0.210 120.274 120.570 -0.144 0.000 3.083 43 I HA -0.085 4.108 4.170 0.038 0.000 0.273 43 I C 2.020 177.964 176.117 -0.287 0.000 1.297 43 I CA 0.468 61.584 61.300 -0.307 0.000 1.452 43 I CB -0.974 36.912 38.000 -0.191 0.000 1.078 43 I HN 0.165 nan 8.210 nan 0.000 0.484 44 F N 0.163 119.997 119.950 -0.192 0.000 2.171 44 F HA -0.094 4.458 4.527 0.041 0.000 0.300 44 F C 1.907 177.587 175.800 -0.199 0.000 1.090 44 F CA 1.188 59.062 58.000 -0.209 0.000 1.293 44 F CB -1.126 37.715 39.000 -0.266 0.000 1.013 44 F HN 0.171 nan 8.300 nan 0.000 0.486 45 L N 1.984 122.335 121.223 -1.454 0.000 2.017 45 L HA -0.114 4.248 4.340 0.038 0.000 0.208 45 L C 2.886 179.500 176.870 -0.426 0.000 1.073 45 L CA 2.283 56.535 54.840 -0.981 0.000 0.745 45 L CB -0.921 40.518 42.059 -1.033 0.000 0.894 45 L HN 0.346 nan 8.230 nan 0.000 0.432 46 R N -1.011 119.270 120.500 -0.364 0.000 2.127 46 R HA -0.129 4.233 4.340 0.038 0.000 0.238 46 R C 1.771 177.981 176.300 -0.151 0.000 1.134 46 R CA 1.472 57.452 56.100 -0.200 0.000 0.975 46 R CB -0.900 29.299 30.300 -0.170 0.000 0.865 46 R HN 0.312 nan 8.270 nan 0.000 0.447 47 E N 1.416 121.516 120.200 -0.167 0.000 2.077 47 E HA -0.110 4.263 4.350 0.038 0.000 0.193 47 E C 2.202 178.754 176.600 -0.080 0.000 0.989 47 E CA 1.213 57.548 56.400 -0.107 0.000 0.800 47 E CB -0.248 29.393 29.700 -0.098 0.000 0.746 47 E HN 0.440 nan 8.360 nan 0.000 0.452 48 L N 0.449 121.618 121.223 -0.090 0.000 2.056 48 L HA -0.099 4.263 4.340 0.038 0.000 0.207 48 L C 2.593 179.428 176.870 -0.059 0.000 1.078 48 L CA 0.808 55.615 54.840 -0.055 0.000 0.749 48 L CB -0.431 41.603 42.059 -0.042 0.000 0.901 48 L HN 0.076 nan 8.230 nan 0.000 0.433 49 I N -0.531 119.993 120.570 -0.076 0.000 2.179 49 I HA -0.296 3.896 4.170 0.038 0.000 0.242 49 I C 2.874 178.973 176.117 -0.030 0.000 1.088 49 I CA 1.524 62.791 61.300 -0.054 0.000 1.357 49 I CB -0.314 37.652 38.000 -0.056 0.000 1.051 49 I HN 0.260 nan 8.210 nan 0.000 0.409 50 S N 1.176 116.857 115.700 -0.031 0.000 2.399 50 S HA -0.179 4.313 4.470 0.038 0.000 0.231 50 S C 1.809 176.396 174.600 -0.022 0.000 1.022 50 S CA 1.634 59.825 58.200 -0.015 0.000 0.983 50 S CB -0.300 62.886 63.200 -0.024 0.000 0.803 50 S HN 0.394 nan 8.310 nan 0.000 0.480 51 N N 1.264 119.942 118.700 -0.037 0.000 2.135 51 N HA 0.055 4.818 4.740 0.038 0.000 0.186 51 N C 1.996 177.468 175.510 -0.062 0.000 1.027 51 N CA 1.376 54.397 53.050 -0.048 0.000 0.849 51 N CB -0.925 37.535 38.487 -0.045 0.000 1.002 51 N HN 0.362 nan 8.380 nan 0.000 0.425 52 S N 0.326 115.985 115.700 -0.068 0.000 2.353 52 S HA -0.167 4.326 4.470 0.038 0.000 0.222 52 S C 2.095 176.628 174.600 -0.112 0.000 1.035 52 S CA 1.464 59.605 58.200 -0.098 0.000 1.025 52 S CB -0.534 62.608 63.200 -0.096 0.000 0.902 52 S HN 0.425 nan 8.310 nan 0.000 0.440 53 S N 1.311 116.986 115.700 -0.041 0.000 2.365 53 S HA -0.202 4.291 4.470 0.038 0.000 0.225 53 S C 1.479 176.094 174.600 0.024 0.000 1.039 53 S CA 1.775 59.998 58.200 0.038 0.000 1.033 53 S CB -0.665 62.620 63.200 0.143 0.000 0.887 53 S HN 0.431 nan 8.310 nan 0.000 0.447 54 D N 1.400 121.800 120.400 0.000 0.000 2.117 54 D HA -0.008 4.654 4.640 0.038 0.000 0.197 54 D C 2.261 178.541 176.300 -0.033 0.000 0.987 54 D CA 1.351 55.347 54.000 -0.007 0.000 0.829 54 D CB -0.798 39.989 40.800 -0.023 0.000 0.961 54 D HN 0.514 nan 8.370 nan 0.000 0.460 55 A N 0.501 123.280 122.820 -0.068 0.000 1.933 55 A HA -0.116 4.226 4.320 0.038 0.000 0.218 55 A C 2.369 179.881 177.584 -0.119 0.000 1.175 55 A CA 0.941 52.928 52.037 -0.085 0.000 0.628 55 A CB -0.714 18.226 19.000 -0.101 0.000 0.814 55 A HN 0.195 nan 8.150 nan 0.000 0.444 56 L N -0.756 120.335 121.223 -0.221 0.000 2.044 56 L HA -0.160 4.203 4.340 0.038 0.000 0.205 56 L C 2.173 178.952 176.870 -0.151 0.000 1.075 56 L CA 1.301 55.923 54.840 -0.364 0.000 0.747 56 L CB -0.689 40.772 42.059 -0.997 0.000 0.903 56 L HN 0.235 nan 8.230 nan 0.000 0.435 57 D N 0.265 120.669 120.400 0.008 0.000 2.170 57 D HA -0.274 4.389 4.640 0.038 0.000 0.193 57 D C 2.103 178.470 176.300 0.111 0.000 1.004 57 D CA 1.548 55.642 54.000 0.156 0.000 0.860 57 D CB -0.045 40.831 40.800 0.126 0.000 0.931 57 D HN 0.235 nan 8.370 nan 0.000 0.448 58 K N -0.315 120.116 120.400 0.053 0.000 2.031 58 K HA -0.077 4.265 4.320 0.038 0.000 0.205 58 K C 2.113 178.768 176.600 0.092 0.000 1.049 58 K CA 0.428 56.760 56.287 0.075 0.000 0.939 58 K CB -0.166 32.352 32.500 0.030 0.000 0.717 58 K HN -0.006 nan 8.250 nan 0.000 0.438 59 I N 1.732 122.315 120.570 0.021 0.000 2.394 59 I HA -0.186 4.006 4.170 0.038 0.000 0.251 59 I C 2.288 178.420 176.117 0.026 0.000 1.136 59 I CA 1.177 62.474 61.300 -0.005 0.000 1.425 59 I CB -0.302 37.660 38.000 -0.064 0.000 1.079 59 I HN 0.151 nan 8.210 nan 0.000 0.425 60 R N -0.813 119.723 120.500 0.060 0.000 2.080 60 R HA -0.282 4.080 4.340 0.038 0.000 0.236 60 R C 2.500 178.862 176.300 0.103 0.000 1.137 60 R CA 2.296 58.453 56.100 0.094 0.000 0.943 60 R CB -0.775 29.622 30.300 0.162 0.000 0.846 60 R HN 0.461 nan 8.270 nan 0.000 0.431 61 Y N 1.594 121.910 120.300 0.027 0.000 2.128 61 Y HA -0.221 4.352 4.550 0.038 0.000 0.284 61 Y C 1.900 177.807 175.900 0.011 0.000 1.154 61 Y CA 2.088 60.200 58.100 0.020 0.000 1.149 61 Y CB -0.134 38.337 38.460 0.018 0.000 0.976 61 Y HN 0.199 nan 8.280 nan 0.000 0.505 62 E N -0.510 119.692 120.200 0.002 0.000 2.153 62 E HA -0.176 4.196 4.350 0.038 0.000 0.194 62 E C 2.231 178.762 176.600 -0.116 0.000 0.988 62 E CA 1.410 57.762 56.400 -0.079 0.000 0.811 62 E CB -0.239 29.478 29.700 0.029 0.000 0.746 62 E HN 0.617 nan 8.360 nan 0.000 0.466 63 S N 0.666 116.320 115.700 -0.077 0.000 2.481 63 S HA -0.014 4.478 4.470 0.038 0.000 0.231 63 S C 2.000 176.548 174.600 -0.087 0.000 0.996 63 S CA 0.200 58.360 58.200 -0.067 0.000 0.942 63 S CB -0.239 62.940 63.200 -0.036 0.000 0.768 63 S HN 0.171 nan 8.310 nan 0.000 0.520 64 L N 1.906 123.047 121.223 -0.135 0.000 2.079 64 L HA -0.077 4.285 4.340 0.038 0.000 0.210 64 L C 2.545 179.338 176.870 -0.128 0.000 1.081 64 L CA 1.736 56.497 54.840 -0.132 0.000 0.752 64 L CB -0.801 41.148 42.059 -0.183 0.000 0.896 64 L HN 0.637 nan 8.230 nan 0.000 0.433 65 T N -5.225 109.232 114.554 -0.163 0.000 3.134 65 T HA 0.111 4.484 4.350 0.038 0.000 0.260 65 T C -0.047 174.606 174.700 -0.080 0.000 1.027 65 T CA -0.330 61.700 62.100 -0.118 0.000 0.913 65 T CB 0.236 69.019 68.868 -0.141 0.000 1.046 65 T HN 0.078 nan 8.240 nan 0.000 0.553 66 D N 0.740 121.096 120.400 -0.072 0.000 2.491 66 D HA 0.264 4.926 4.640 0.038 0.000 0.232 66 D C -2.723 173.553 176.300 -0.040 0.000 1.334 66 D CA -1.457 52.516 54.000 -0.046 0.000 0.909 66 D CB 1.506 42.284 40.800 -0.037 0.000 1.513 66 D HN -0.119 nan 8.370 nan 0.000 0.514 67 P HA -0.072 nan 4.420 nan 0.000 0.228 67 P C 1.309 178.596 177.300 -0.021 0.000 1.151 67 P CA 0.792 63.876 63.100 -0.026 0.000 0.770 67 P CB 0.246 31.933 31.700 -0.021 0.000 0.786 68 S N -0.639 115.050 115.700 -0.019 0.000 2.481 68 S HA -0.049 4.443 4.470 0.038 0.000 0.231 68 S C 1.633 176.222 174.600 -0.019 0.000 0.996 68 S CA 0.619 58.810 58.200 -0.015 0.000 0.942 68 S CB -0.757 62.436 63.200 -0.011 0.000 0.768 68 S HN 0.139 nan 8.310 nan 0.000 0.520 69 K N 0.663 121.048 120.400 -0.025 0.000 2.515 69 K HA 0.212 4.555 4.320 0.038 0.000 0.196 69 K C 1.090 177.666 176.600 -0.040 0.000 1.038 69 K CA 0.564 56.830 56.287 -0.036 0.000 0.967 69 K CB -0.226 32.249 32.500 -0.042 0.000 0.780 69 K HN 0.436 nan 8.250 nan 0.000 0.483 70 L N 0.578 121.784 121.223 -0.028 0.000 2.628 70 L HA 0.016 4.378 4.340 0.038 0.000 0.229 70 L C 0.672 177.533 176.870 -0.015 0.000 1.137 70 L CA -0.041 54.786 54.840 -0.021 0.000 0.909 70 L CB 0.085 42.136 42.059 -0.013 0.000 1.137 70 L HN 0.073 nan 8.230 nan 0.000 0.470 71 D N 0.190 120.581 120.400 -0.015 0.000 2.178 71 D HA -0.135 4.527 4.640 0.038 0.000 0.201 71 D C 2.006 178.302 176.300 -0.008 0.000 0.980 71 D CA 1.440 55.434 54.000 -0.010 0.000 0.842 71 D CB 0.088 40.883 40.800 -0.008 0.000 0.948 71 D HN 0.296 nan 8.370 nan 0.000 0.472 72 S N -0.407 115.285 115.700 -0.013 0.000 2.786 72 S HA 0.379 4.872 4.470 0.038 0.000 0.223 72 S C 0.924 175.520 174.600 -0.006 0.000 0.956 72 S CA 0.105 58.298 58.200 -0.012 0.000 0.961 72 S CB 0.032 63.219 63.200 -0.022 0.000 0.784 72 S HN 0.297 nan 8.310 nan 0.000 0.519 73 G N 0.731 109.530 108.800 -0.002 0.000 2.542 73 G HA2 0.068 4.051 3.960 0.038 0.000 0.391 73 G HA3 0.068 4.051 3.960 0.038 0.000 0.391 73 G C -0.194 174.712 174.900 0.010 0.000 1.551 73 G CA -0.842 44.265 45.100 0.010 0.000 0.946 73 G HN 0.103 nan 8.290 nan 0.000 0.662 74 K N 0.278 120.686 120.400 0.012 0.000 2.284 74 K HA 0.098 4.441 4.320 0.038 0.000 0.198 74 K C 0.808 177.423 176.600 0.026 0.000 1.048 74 K CA 0.131 56.426 56.287 0.013 0.000 0.987 74 K CB 0.535 33.038 32.500 0.006 0.000 0.800 74 K HN 0.559 nan 8.250 nan 0.000 0.486 75 E N 1.795 122.011 120.200 0.028 0.000 2.324 75 E HA 0.078 4.450 4.350 0.038 0.000 0.271 75 E C -0.656 176.032 176.600 0.148 0.000 1.028 75 E CA 0.170 56.589 56.400 0.031 0.000 0.890 75 E CB 0.649 30.294 29.700 -0.093 0.000 1.004 75 E HN 0.110 nan 8.360 nan 0.000 0.431 76 L N 6.753 128.072 121.223 0.160 0.000 2.313 76 L HA 0.309 4.672 4.340 0.038 0.000 0.273 76 L C -0.085 176.921 176.870 0.228 0.000 1.028 76 L CA -0.506 54.414 54.840 0.133 0.000 0.871 76 L CB 0.170 42.298 42.059 0.115 0.000 1.242 76 L HN 0.539 nan 8.230 nan 0.000 0.434 77 H N 3.023 122.070 119.070 -0.037 0.000 2.933 77 H HA 0.611 5.190 4.556 0.037 0.000 0.310 77 H C -1.539 173.782 175.328 -0.013 0.000 1.351 77 H CA -1.110 54.956 56.048 0.031 0.000 1.137 77 H CB 2.064 31.867 29.762 0.068 0.000 1.853 77 H HN 0.301 nan 8.280 nan 0.000 0.539 78 I N 1.296 121.830 120.570 -0.059 0.000 2.499 78 I HA 0.285 4.478 4.170 0.038 0.000 0.288 78 I C -0.808 175.264 176.117 -0.074 0.000 1.048 78 I CA -0.460 60.762 61.300 -0.130 0.000 1.062 78 I CB 1.958 39.935 38.000 -0.039 0.000 1.238 78 I HN 0.450 nan 8.210 nan 0.000 0.426 79 N N 6.795 125.397 118.700 -0.163 0.000 2.392 79 N HA 0.594 5.357 4.740 0.038 0.000 0.283 79 N C -1.326 174.058 175.510 -0.210 0.000 1.003 79 N CA -0.706 52.252 53.050 -0.153 0.000 0.892 79 N CB 1.987 40.280 38.487 -0.323 0.000 1.193 79 N HN 0.350 nan 8.380 nan 0.000 0.487 80 L N 3.775 124.922 121.223 -0.125 0.000 2.265 80 L HA 0.544 4.907 4.340 0.038 0.000 0.289 80 L C -0.544 176.236 176.870 -0.151 0.000 1.033 80 L CA -0.486 54.288 54.840 -0.110 0.000 0.814 80 L CB 0.684 42.733 42.059 -0.017 0.000 1.203 80 L HN 0.417 nan 8.230 nan 0.000 0.423 81 I N 4.787 125.227 120.570 -0.216 0.000 2.390 81 I HA 0.390 4.583 4.170 0.038 0.000 0.283 81 I C -2.383 173.703 176.117 -0.052 0.000 1.016 81 I CA -1.878 59.310 61.300 -0.187 0.000 1.151 81 I CB 1.606 39.382 38.000 -0.373 0.000 1.293 81 I HN 0.335 nan 8.210 nan 0.000 0.458 82 P HA 0.304 nan 4.420 nan 0.000 0.284 82 P C -0.964 176.356 177.300 0.033 0.000 1.258 82 P CA -0.680 62.439 63.100 0.031 0.000 0.824 82 P CB 1.014 32.749 31.700 0.059 0.000 1.038 83 N N 1.397 120.108 118.700 0.019 0.000 2.594 83 N HA 0.110 4.872 4.740 0.038 0.000 0.280 83 N C 0.246 175.767 175.510 0.019 0.000 1.156 83 N CA -0.269 52.794 53.050 0.022 0.000 0.831 83 N CB 1.060 39.554 38.487 0.011 0.000 1.379 83 N HN 0.142 nan 8.380 nan 0.000 0.536 84 K N 1.457 121.872 120.400 0.026 0.000 2.103 84 K HA -0.086 4.256 4.320 0.038 0.000 0.204 84 K C 1.476 178.091 176.600 0.024 0.000 1.052 84 K CA 1.347 57.648 56.287 0.023 0.000 0.945 84 K CB 0.319 32.833 32.500 0.023 0.000 0.722 84 K HN 0.586 nan 8.250 nan 0.000 0.443 85 Q N 0.736 120.551 119.800 0.025 0.000 2.112 85 Q HA -0.201 4.161 4.340 0.038 0.000 0.206 85 Q C 1.064 177.082 176.000 0.031 0.000 0.987 85 Q CA 1.683 57.502 55.803 0.027 0.000 0.858 85 Q CB -0.127 28.628 28.738 0.027 0.000 0.905 85 Q HN 0.233 nan 8.270 nan 0.000 0.420 86 D N -0.533 119.885 120.400 0.030 0.000 2.327 86 D HA 0.058 4.721 4.640 0.038 0.000 0.205 86 D C -0.012 176.314 176.300 0.044 0.000 0.989 86 D CA 0.116 54.140 54.000 0.041 0.000 0.873 86 D CB 0.208 41.027 40.800 0.032 0.000 0.955 86 D HN 0.108 nan 8.370 nan 0.000 0.515 87 R N 0.606 121.121 120.500 0.026 0.000 3.332 87 R HA -0.141 4.221 4.340 0.038 0.000 0.263 87 R C -0.956 175.336 176.300 -0.014 0.000 1.053 87 R CA 0.877 56.989 56.100 0.020 0.000 0.705 87 R CB -2.236 28.087 30.300 0.038 0.000 1.166 87 R HN 0.373 nan 8.270 nan 0.000 0.427 88 T N -2.165 112.357 114.554 -0.053 0.000 2.906 88 T HA 0.663 5.036 4.350 0.038 0.000 0.295 88 T C -0.641 174.011 174.700 -0.079 0.000 1.061 88 T CA -1.107 60.913 62.100 -0.134 0.000 1.000 88 T CB 2.338 71.067 68.868 -0.232 0.000 1.103 88 T HN 0.117 nan 8.240 nan 0.000 0.486 89 L N 1.987 123.157 121.223 -0.088 0.000 2.372 89 L HA 0.629 4.992 4.340 0.038 0.000 0.273 89 L C -0.493 176.335 176.870 -0.070 0.000 0.989 89 L CA -0.058 54.761 54.840 -0.035 0.000 0.841 89 L CB 1.666 43.750 42.059 0.041 0.000 1.225 89 L HN 0.966 nan 8.230 nan 0.000 0.414 90 T N 6.063 120.566 114.554 -0.085 0.000 2.795 90 T HA 0.630 5.003 4.350 0.038 0.000 0.282 90 T C -0.347 174.291 174.700 -0.103 0.000 0.980 90 T CA -0.057 61.983 62.100 -0.101 0.000 1.012 90 T CB 0.816 69.610 68.868 -0.124 0.000 0.936 90 T HN 0.307 nan 8.240 nan 0.000 0.457 91 I N 3.546 124.067 120.570 -0.082 0.000 2.330 91 I HA 0.390 4.582 4.170 0.038 0.000 0.289 91 I C -0.321 175.729 176.117 -0.112 0.000 1.001 91 I CA -0.561 60.684 61.300 -0.091 0.000 1.193 91 I CB 1.513 39.480 38.000 -0.055 0.000 1.345 91 I HN 0.292 nan 8.210 nan 0.000 0.461 92 V N 5.800 125.619 119.914 -0.159 0.000 2.448 92 V HA 0.548 4.690 4.120 0.038 0.000 0.295 92 V C -0.596 175.373 176.094 -0.208 0.000 1.025 92 V CA -0.569 61.624 62.300 -0.178 0.000 0.859 92 V CB 1.697 33.384 31.823 -0.228 0.000 0.988 92 V HN 0.887 nan 8.190 nan 0.000 0.431 93 D N 1.642 121.929 120.400 -0.188 0.000 2.477 93 D HA 0.535 5.197 4.640 0.038 0.000 0.234 93 D C 0.267 176.443 176.300 -0.207 0.000 1.048 93 D CA -0.424 53.441 54.000 -0.224 0.000 0.959 93 D CB 1.936 42.623 40.800 -0.188 0.000 1.408 93 D HN 0.485 nan 8.370 nan 0.000 0.496 94 T N -2.254 112.174 114.554 -0.209 0.000 3.269 94 T HA 0.505 4.877 4.350 0.038 0.000 0.269 94 T C 0.918 175.546 174.700 -0.120 0.000 0.993 94 T CA -0.496 61.533 62.100 -0.118 0.000 0.909 94 T CB -0.301 68.553 68.868 -0.024 0.000 1.115 94 T HN 0.527 nan 8.240 nan 0.000 0.543 95 G N 1.038 109.747 108.800 -0.152 0.000 2.468 95 G HA2 0.414 4.397 3.960 0.038 0.000 0.264 95 G HA3 0.414 4.397 3.960 0.038 0.000 0.264 95 G C 0.874 175.701 174.900 -0.121 0.000 1.460 95 G CA -0.611 44.397 45.100 -0.153 0.000 1.060 95 G HN 0.393 nan 8.290 nan 0.000 0.543 96 I N -0.191 120.313 120.570 -0.111 0.000 2.454 96 I HA 0.141 4.333 4.170 0.038 0.000 0.254 96 I C 1.365 177.401 176.117 -0.135 0.000 1.156 96 I CA 1.645 62.864 61.300 -0.135 0.000 1.433 96 I CB -0.447 37.507 38.000 -0.077 0.000 1.082 96 I HN 0.967 nan 8.210 nan 0.000 0.432 97 G N 0.633 109.406 108.800 -0.046 0.000 2.781 97 G HA2 -0.233 3.750 3.960 0.038 0.000 0.683 97 G HA3 -0.233 3.750 3.960 0.038 0.000 0.683 97 G C -0.553 174.428 174.900 0.135 0.000 1.390 97 G CA -0.395 44.718 45.100 0.022 0.000 0.850 97 G HN 0.176 nan 8.290 nan 0.000 0.557 98 M N 1.481 121.137 119.600 0.094 0.000 2.311 98 M HA 0.467 4.969 4.480 0.038 0.000 0.325 98 M C 1.020 177.348 176.300 0.047 0.000 1.061 98 M CA -0.462 54.858 55.300 0.033 0.000 0.957 98 M CB 2.184 34.728 32.600 -0.094 0.000 1.646 98 M HN 1.007 nan 8.290 nan 0.000 0.434 99 T N -1.319 113.186 114.554 -0.081 0.000 2.788 99 T HA 0.229 4.601 4.350 0.038 0.000 0.287 99 T C 1.002 175.598 174.700 -0.173 0.000 1.007 99 T CA -0.593 61.454 62.100 -0.088 0.000 1.005 99 T CB 1.245 69.986 68.868 -0.213 0.000 1.012 99 T HN 0.745 nan 8.240 nan 0.000 0.530 100 K N 0.255 120.463 120.400 -0.320 0.000 2.097 100 K HA -0.112 4.231 4.320 0.038 0.000 0.206 100 K C 2.494 178.906 176.600 -0.312 0.000 1.049 100 K CA 1.227 57.159 56.287 -0.592 0.000 0.933 100 K CB -0.812 31.222 32.500 -0.776 0.000 0.717 100 K HN 0.744 nan 8.250 nan 0.000 0.442 101 A N 1.944 124.640 122.820 -0.207 0.000 1.865 101 A HA -0.238 4.105 4.320 0.038 0.000 0.217 101 A C 1.705 179.194 177.584 -0.158 0.000 1.191 101 A CA 2.091 54.036 52.037 -0.153 0.000 0.623 101 A CB -0.639 18.291 19.000 -0.116 0.000 0.826 101 A HN 0.333 nan 8.150 nan 0.000 0.444 102 D N 0.116 120.414 120.400 -0.170 0.000 2.127 102 D HA -0.184 4.478 4.640 0.038 0.000 0.190 102 D C 1.965 178.141 176.300 -0.206 0.000 1.000 102 D CA 1.563 55.459 54.000 -0.173 0.000 0.839 102 D CB -0.542 40.153 40.800 -0.174 0.000 0.955 102 D HN 0.451 nan 8.370 nan 0.000 0.446 103 L N 0.145 121.230 121.223 -0.231 0.000 2.079 103 L HA -0.156 4.207 4.340 0.038 0.000 0.210 103 L C 2.449 179.191 176.870 -0.213 0.000 1.081 103 L CA 0.886 55.586 54.840 -0.233 0.000 0.752 103 L CB -0.163 41.814 42.059 -0.137 0.000 0.896 103 L HN 0.066 nan 8.230 nan 0.000 0.433 104 I N -2.115 118.324 120.570 -0.217 0.000 3.616 104 I HA -0.042 4.150 4.170 0.038 0.000 0.296 104 I C 1.855 177.895 176.117 -0.128 0.000 1.226 104 I CA 0.311 61.447 61.300 -0.272 0.000 1.394 104 I CB 0.212 37.942 38.000 -0.450 0.000 1.171 104 I HN 0.236 nan 8.210 nan 0.000 0.442 105 N N -0.224 118.416 118.700 -0.100 0.000 2.631 105 N HA 0.057 4.819 4.740 0.038 0.000 0.255 105 N C 1.320 176.809 175.510 -0.036 0.000 1.037 105 N CA 0.304 53.330 53.050 -0.039 0.000 0.919 105 N CB 0.177 38.645 38.487 -0.033 0.000 1.708 105 N HN 0.049 nan 8.380 nan 0.000 0.530 106 N N 2.059 120.720 118.700 -0.066 0.000 2.106 106 N HA -0.010 4.752 4.740 0.038 0.000 0.188 106 N C 1.941 177.420 175.510 -0.052 0.000 1.029 106 N CA 0.675 53.692 53.050 -0.056 0.000 0.848 106 N CB -0.495 37.949 38.487 -0.072 0.000 1.007 106 N HN 0.236 nan 8.380 nan 0.000 0.423 107 L N 0.382 121.552 121.223 -0.090 0.000 2.042 107 L HA -0.104 4.258 4.340 0.038 0.000 0.210 107 L C 2.381 179.250 176.870 -0.002 0.000 1.076 107 L CA 1.587 56.373 54.840 -0.091 0.000 0.749 107 L CB -1.091 40.845 42.059 -0.206 0.000 0.893 107 L HN 0.253 nan 8.230 nan 0.000 0.432 108 G N -1.155 107.663 108.800 0.029 0.000 2.422 108 G HA2 -0.205 3.778 3.960 0.038 0.000 0.218 108 G HA3 -0.205 3.778 3.960 0.038 0.000 0.218 108 G C 1.584 176.532 174.900 0.080 0.000 1.140 108 G CA 1.093 46.257 45.100 0.107 0.000 0.775 108 G HN 0.260 nan 8.290 nan 0.000 0.545 109 T N 1.512 116.093 114.554 0.045 0.000 2.701 109 T HA -0.064 4.308 4.350 0.038 0.000 0.263 109 T C 2.317 177.039 174.700 0.037 0.000 1.040 109 T CA 0.829 62.951 62.100 0.037 0.000 1.147 109 T CB -0.076 68.803 68.868 0.019 0.000 0.865 109 T HN 0.085 nan 8.240 nan 0.000 0.426 110 I N 1.594 122.181 120.570 0.028 0.000 2.439 110 I HA 0.016 4.208 4.170 0.038 0.000 0.251 110 I C 2.816 178.966 176.117 0.056 0.000 1.139 110 I CA 0.570 61.889 61.300 0.031 0.000 1.438 110 I CB -1.655 36.352 38.000 0.011 0.000 1.085 110 I HN 0.159 nan 8.210 nan 0.000 0.427 111 A N 0.588 123.455 122.820 0.078 0.000 2.019 111 A HA -0.189 4.153 4.320 0.038 0.000 0.219 111 A C 2.352 179.988 177.584 0.086 0.000 1.164 111 A CA 1.154 53.261 52.037 0.116 0.000 0.644 111 A CB -0.429 18.687 19.000 0.195 0.000 0.805 111 A HN 0.258 nan 8.150 nan 0.000 0.449 112 K N 0.403 120.843 120.400 0.067 0.000 2.034 112 K HA -0.195 4.147 4.320 0.038 0.000 0.214 112 K C 2.387 179.017 176.600 0.051 0.000 1.051 112 K CA 2.028 58.345 56.287 0.050 0.000 0.931 112 K CB -0.351 32.176 32.500 0.046 0.000 0.715 112 K HN 0.670 nan 8.250 nan 0.000 0.446 113 S N -0.197 115.538 115.700 0.059 0.000 2.368 113 S HA -0.109 4.383 4.470 0.038 0.000 0.225 113 S C 2.206 176.868 174.600 0.104 0.000 1.030 113 S CA 1.229 59.470 58.200 0.069 0.000 0.999 113 S CB -0.764 62.474 63.200 0.063 0.000 0.844 113 S HN 0.469 nan 8.310 nan 0.000 0.459 114 G N 1.541 110.413 108.800 0.121 0.000 2.408 114 G HA2 -0.116 3.867 3.960 0.038 0.000 0.217 114 G HA3 -0.116 3.867 3.960 0.038 0.000 0.217 114 G C 1.439 176.439 174.900 0.167 0.000 1.150 114 G CA 1.314 46.525 45.100 0.186 0.000 0.776 114 G HN 0.509 nan 8.290 nan 0.000 0.542 115 T N 0.463 115.081 114.554 0.108 0.000 2.652 115 T HA -0.121 4.252 4.350 0.038 0.000 0.267 115 T C 2.217 176.937 174.700 0.034 0.000 1.039 115 T CA 1.569 63.712 62.100 0.073 0.000 1.153 115 T CB -0.164 68.710 68.868 0.010 0.000 0.863 115 T HN 0.317 nan 8.240 nan 0.000 0.428 116 K N 0.865 121.282 120.400 0.028 0.000 2.002 116 K HA -0.079 4.263 4.320 0.038 0.000 0.209 116 K C 2.617 179.217 176.600 0.000 0.000 1.048 116 K CA 1.277 57.565 56.287 0.002 0.000 0.930 116 K CB -0.433 32.079 32.500 0.019 0.000 0.714 116 K HN 0.260 nan 8.250 nan 0.000 0.438 117 A N 1.366 124.228 122.820 0.071 0.000 1.869 117 A HA -0.253 4.089 4.320 0.038 0.000 0.218 117 A C 2.050 179.593 177.584 -0.068 0.000 1.203 117 A CA 1.969 54.088 52.037 0.137 0.000 0.638 117 A CB -1.113 18.105 19.000 0.364 0.000 0.831 117 A HN 0.547 nan 8.150 nan 0.000 0.450 118 F N -0.130 119.498 119.950 -0.536 0.000 2.095 118 F HA -0.167 4.380 4.527 0.033 0.000 0.298 118 F C 2.302 177.777 175.800 -0.542 0.000 1.104 118 F CA 2.062 59.390 58.000 -1.120 0.000 1.232 118 F CB -0.616 37.872 39.000 -0.853 0.000 0.987 118 F HN 0.207 nan 8.300 nan 0.000 0.475 119 M N -0.159 119.193 119.600 -0.413 0.000 2.279 119 M HA -0.185 4.317 4.480 0.038 0.000 0.264 119 M C 1.953 178.073 176.300 -0.300 0.000 1.062 119 M CA 1.600 56.642 55.300 -0.429 0.000 1.099 119 M CB -0.244 32.204 32.600 -0.254 0.000 1.394 119 M HN 0.198 nan 8.290 nan 0.000 0.426 120 E N -0.301 119.782 120.200 -0.196 0.000 2.076 120 E HA -0.083 4.289 4.350 0.038 0.000 0.190 120 E C 2.060 178.596 176.600 -0.107 0.000 0.979 120 E CA 1.003 57.335 56.400 -0.113 0.000 0.807 120 E CB -0.126 29.549 29.700 -0.041 0.000 0.761 120 E HN 0.509 nan 8.360 nan 0.000 0.454 121 A N 1.482 124.234 122.820 -0.113 0.000 1.933 121 A HA -0.149 4.194 4.320 0.038 0.000 0.218 121 A C 2.110 179.638 177.584 -0.094 0.000 1.175 121 A CA 0.928 52.947 52.037 -0.030 0.000 0.628 121 A CB -0.714 18.342 19.000 0.094 0.000 0.814 121 A HN 0.167 nan 8.150 nan 0.000 0.444 122 L N -0.823 120.245 121.223 -0.258 0.000 2.661 122 L HA -0.166 4.196 4.340 0.038 0.000 0.236 122 L C 0.074 176.864 176.870 -0.133 0.000 1.176 122 L CA 0.674 55.362 54.840 -0.255 0.000 0.836 122 L CB -0.490 41.309 42.059 -0.432 0.000 0.960 122 L HN 0.589 nan 8.230 nan 0.000 0.455 123 Q N -1.470 118.272 119.800 -0.098 0.000 2.294 123 Q HA 0.646 5.008 4.340 0.038 0.000 0.264 123 Q C 0.023 176.009 176.000 -0.023 0.000 0.992 123 Q CA 0.220 55.991 55.803 -0.054 0.000 0.747 123 Q CB 2.109 30.810 28.738 -0.062 0.000 1.262 123 Q HN 0.047 nan 8.270 nan 0.000 0.452 124 A N 1.657 124.474 122.820 -0.004 0.000 3.626 124 A HA 0.238 4.581 4.320 0.038 0.000 0.190 124 A C 1.082 178.679 177.584 0.023 0.000 1.039 124 A CA 0.403 52.449 52.037 0.015 0.000 2.162 124 A CB -1.307 17.710 19.000 0.027 0.000 0.454 124 A HN 1.638 nan 8.150 nan 0.000 0.586 125 G N -1.301 107.509 108.800 0.017 0.000 2.227 125 G HA2 0.410 4.393 3.960 0.038 0.000 0.168 125 G HA3 0.410 4.393 3.960 0.038 0.000 0.168 125 G C 0.877 175.801 174.900 0.039 0.000 1.006 125 G CA 1.086 46.202 45.100 0.027 0.000 0.684 125 G HN 2.217 nan 8.290 nan 0.000 0.489 126 A N 0.437 123.282 122.820 0.042 0.000 2.366 126 A HA 0.573 4.915 4.320 0.038 0.000 0.250 126 A C 0.526 178.135 177.584 0.042 0.000 1.099 126 A CA 0.893 52.976 52.037 0.077 0.000 0.794 126 A CB 0.295 19.380 19.000 0.141 0.000 1.056 126 A HN 0.963 nan 8.150 nan 0.000 0.499 127 D N -1.408 119.043 120.400 0.085 0.000 2.614 127 D HA 0.308 4.970 4.640 0.038 0.000 0.264 127 D C 0.594 176.909 176.300 0.025 0.000 1.092 127 D CA -0.567 53.449 54.000 0.026 0.000 1.071 127 D CB 0.705 41.562 40.800 0.094 0.000 1.443 127 D HN 0.278 nan 8.370 nan 0.000 0.528 128 I N 0.514 120.920 120.570 -0.273 0.000 2.493 128 I HA -0.229 3.963 4.170 0.038 0.000 0.254 128 I C 2.359 178.417 176.117 -0.100 0.000 1.160 128 I CA 1.359 62.512 61.300 -0.246 0.000 1.445 128 I CB -0.294 37.240 38.000 -0.777 0.000 1.086 128 I HN 0.448 nan 8.210 nan 0.000 0.433 129 S N 0.704 116.385 115.700 -0.033 0.000 2.493 129 S HA -0.140 4.352 4.470 0.038 0.000 0.243 129 S C 1.671 176.305 174.600 0.055 0.000 0.991 129 S CA 0.976 59.228 58.200 0.087 0.000 0.957 129 S CB -0.429 62.883 63.200 0.187 0.000 0.756 129 S HN 0.460 nan 8.310 nan 0.000 0.521 130 M N 0.327 119.993 119.600 0.110 0.000 2.428 130 M HA 0.405 4.908 4.480 0.038 0.000 0.239 130 M C 1.670 178.010 176.300 0.067 0.000 1.121 130 M CA 0.007 55.401 55.300 0.158 0.000 1.019 130 M CB -0.204 32.587 32.600 0.318 0.000 1.485 130 M HN 0.305 nan 8.290 nan 0.000 0.484 131 I N 0.721 121.106 120.570 -0.309 0.000 2.181 131 I HA -0.301 3.892 4.170 0.038 0.000 0.247 131 I C 2.116 178.077 176.117 -0.260 0.000 1.081 131 I CA 1.821 62.611 61.300 -0.850 0.000 1.340 131 I CB -0.129 37.439 38.000 -0.719 0.000 1.036 131 I HN 0.411 nan 8.210 nan 0.000 0.417 132 G N -0.357 108.369 108.800 -0.124 0.000 2.470 132 G HA2 -0.240 3.742 3.960 0.038 0.000 0.220 132 G HA3 -0.240 3.742 3.960 0.038 0.000 0.220 132 G C 1.321 176.178 174.900 -0.072 0.000 1.121 132 G CA 0.404 45.462 45.100 -0.070 0.000 0.766 132 G HN 0.591 nan 8.290 nan 0.000 0.553 133 Q N -0.612 119.119 119.800 -0.116 0.000 2.515 133 Q HA 0.093 4.456 4.340 0.038 0.000 0.212 133 Q C 0.812 176.464 176.000 -0.579 0.000 0.970 133 Q CA 0.400 55.995 55.803 -0.346 0.000 0.941 133 Q CB -0.102 28.348 28.738 -0.479 0.000 0.998 133 Q HN 0.690 nan 8.270 nan 0.000 0.518 134 F N -1.260 118.622 119.950 -0.114 0.000 2.706 134 F HA 0.355 4.903 4.527 0.034 0.000 0.313 134 F C 1.308 177.076 175.800 -0.053 0.000 1.096 134 F CA -0.051 57.908 58.000 -0.068 0.000 1.219 134 F CB 1.092 40.059 39.000 -0.055 0.000 1.051 134 F HN 0.053 nan 8.300 nan 0.000 0.568 135 G N 1.286 110.125 108.800 0.065 0.000 2.137 135 G HA2 -0.254 3.728 3.960 0.038 0.000 0.237 135 G HA3 -0.254 3.728 3.960 0.038 0.000 0.237 135 G C 0.430 175.372 174.900 0.070 0.000 1.002 135 G CA 0.463 45.587 45.100 0.040 0.000 0.702 135 G HN 0.618 nan 8.290 nan 0.000 0.515 136 V N -2.961 116.998 119.914 0.075 0.000 3.166 136 V HA 0.661 4.804 4.120 0.038 0.000 0.332 136 V C 1.993 178.158 176.094 0.118 0.000 1.434 136 V CA 1.047 63.447 62.300 0.167 0.000 1.121 136 V CB 0.058 32.021 31.823 0.232 0.000 1.062 136 V HN 0.864 nan 8.190 nan 0.000 0.489 137 G N 0.844 109.648 108.800 0.007 0.000 2.499 137 G HA2 -0.318 3.664 3.960 0.038 0.000 0.221 137 G HA3 -0.318 3.664 3.960 0.038 0.000 0.221 137 G C 1.157 176.040 174.900 -0.028 0.000 1.109 137 G CA 1.333 46.412 45.100 -0.034 0.000 0.749 137 G HN 0.626 nan 8.290 nan 0.000 0.568 138 F N 1.109 120.951 119.950 -0.180 0.000 2.087 138 F HA -0.203 4.346 4.527 0.038 0.000 0.299 138 F C 2.256 177.900 175.800 -0.260 0.000 1.100 138 F CA 1.490 59.305 58.000 -0.309 0.000 1.226 138 F CB -0.269 38.413 39.000 -0.530 0.000 0.983 138 F HN 0.252 nan 8.300 nan 0.000 0.479 139 Y N 0.595 120.876 120.300 -0.032 0.000 2.639 139 Y HA -0.090 4.482 4.550 0.036 0.000 0.297 139 Y C 2.707 178.591 175.900 -0.026 0.000 1.151 139 Y CA 0.689 58.778 58.100 -0.018 0.000 1.335 139 Y CB -1.249 37.271 38.460 0.100 0.000 0.994 139 Y HN 0.206 nan 8.280 nan 0.000 0.548 140 S N -0.175 115.525 115.700 0.001 0.000 2.469 140 S HA -0.211 4.282 4.470 0.038 0.000 0.238 140 S C 2.288 176.844 174.600 -0.072 0.000 0.998 140 S CA 0.579 58.783 58.200 0.007 0.000 0.957 140 S CB -0.623 62.579 63.200 0.004 0.000 0.764 140 S HN 0.435 nan 8.310 nan 0.000 0.514 141 A N 1.173 123.823 122.820 -0.282 0.000 1.958 141 A HA -0.149 4.194 4.320 0.038 0.000 0.221 141 A C 1.795 179.095 177.584 -0.473 0.000 1.178 141 A CA 1.668 53.422 52.037 -0.472 0.000 0.642 141 A CB -1.256 17.246 19.000 -0.830 0.000 0.816 141 A HN 0.681 nan 8.150 nan 0.000 0.453 142 Y N -0.108 120.092 120.300 -0.166 0.000 2.578 142 Y HA 0.116 4.688 4.550 0.037 0.000 0.297 142 Y C 1.785 177.640 175.900 -0.075 0.000 1.176 142 Y CA 0.314 58.360 58.100 -0.090 0.000 1.315 142 Y CB -0.413 38.033 38.460 -0.023 0.000 1.031 142 Y HN 0.223 nan 8.280 nan 0.000 0.524 143 L N -0.781 120.439 121.223 -0.004 0.000 2.201 143 L HA -0.151 4.211 4.340 0.038 0.000 0.212 143 L C 1.834 178.649 176.870 -0.092 0.000 1.105 143 L CA 1.301 56.136 54.840 -0.009 0.000 0.775 143 L CB -0.316 41.764 42.059 0.034 0.000 0.913 143 L HN 0.312 nan 8.230 nan 0.000 0.440 144 V N -5.607 114.152 119.914 -0.257 0.000 3.480 144 V HA 0.488 4.631 4.120 0.038 0.000 0.263 144 V C 0.679 176.614 176.094 -0.265 0.000 1.442 144 V CA 0.005 62.104 62.300 -0.334 0.000 1.053 144 V CB 0.077 31.416 31.823 -0.808 0.000 0.846 144 V HN 0.068 nan 8.190 nan 0.000 0.440 145 A N 1.577 124.227 122.820 -0.283 0.000 2.324 145 A HA 0.702 5.044 4.320 0.038 0.000 0.330 145 A C 0.842 178.393 177.584 -0.055 0.000 1.165 145 A CA 0.180 52.097 52.037 -0.201 0.000 0.813 145 A CB 1.112 19.919 19.000 -0.323 0.000 1.197 145 A HN 0.567 nan 8.150 nan 0.000 0.484 146 E N 1.263 121.481 120.200 0.030 0.000 2.385 146 E HA 0.117 4.490 4.350 0.038 0.000 0.194 146 E C 0.354 177.047 176.600 0.155 0.000 1.013 146 E CA 0.496 56.957 56.400 0.102 0.000 0.866 146 E CB 0.178 29.921 29.700 0.072 0.000 0.832 146 E HN 0.475 nan 8.360 nan 0.000 0.500 147 K N 0.660 121.136 120.400 0.126 0.000 2.525 147 K HA 0.383 4.726 4.320 0.038 0.000 0.254 147 K C -1.920 174.794 176.600 0.191 0.000 0.934 147 K CA -0.726 55.659 56.287 0.163 0.000 0.802 147 K CB 2.610 35.103 32.500 -0.010 0.000 1.295 147 K HN -0.038 nan 8.250 nan 0.000 0.433 148 V N 2.625 122.689 119.914 0.251 0.000 2.540 148 V HA 0.482 4.625 4.120 0.038 0.000 0.302 148 V C -0.711 175.693 176.094 0.516 0.000 1.035 148 V CA -0.662 61.824 62.300 0.310 0.000 0.873 148 V CB 1.859 33.771 31.823 0.148 0.000 0.992 148 V HN 0.878 nan 8.190 nan 0.000 0.428 149 T N 3.937 118.766 114.554 0.458 0.000 2.807 149 T HA 0.637 5.010 4.350 0.038 0.000 0.279 149 T C -0.539 174.389 174.700 0.381 0.000 0.993 149 T CA -0.473 61.894 62.100 0.446 0.000 0.970 149 T CB 1.750 70.853 68.868 0.391 0.000 0.950 149 T HN 0.349 nan 8.240 nan 0.000 0.441 150 V N 5.023 125.203 119.914 0.442 0.000 2.407 150 V HA 0.417 4.560 4.120 0.038 0.000 0.291 150 V C -0.567 175.646 176.094 0.197 0.000 1.018 150 V CA -0.927 61.516 62.300 0.239 0.000 0.842 150 V CB 1.296 33.155 31.823 0.060 0.000 0.996 150 V HN 0.743 nan 8.190 nan 0.000 0.426 151 I N 3.844 124.486 120.570 0.119 0.000 2.336 151 I HA 0.602 4.795 4.170 0.038 0.000 0.292 151 I C 0.249 176.399 176.117 0.054 0.000 0.991 151 I CA 0.117 61.477 61.300 0.099 0.000 1.227 151 I CB 1.255 39.298 38.000 0.072 0.000 1.366 151 I HN 0.605 nan 8.210 nan 0.000 0.466 152 T N 5.277 119.876 114.554 0.075 0.000 2.900 152 T HA 0.605 4.978 4.350 0.038 0.000 0.303 152 T C -1.182 173.567 174.700 0.081 0.000 1.142 152 T CA -0.628 61.502 62.100 0.051 0.000 1.007 152 T CB 1.936 70.817 68.868 0.022 0.000 1.156 152 T HN 0.592 nan 8.240 nan 0.000 0.490 153 K N 2.428 122.865 120.400 0.061 0.000 2.581 153 K HA 0.420 4.762 4.320 0.038 0.000 0.249 153 K C -1.606 175.047 176.600 0.088 0.000 0.966 153 K CA -0.704 55.623 56.287 0.067 0.000 0.811 153 K CB 0.802 33.312 32.500 0.017 0.000 1.223 153 K HN 0.709 nan 8.250 nan 0.000 0.438 154 H N 3.314 122.404 119.070 0.032 0.000 2.533 154 H HA 0.345 4.924 4.556 0.037 0.000 0.343 154 H C 0.243 175.582 175.328 0.018 0.000 1.160 154 H CA -0.284 55.776 56.048 0.021 0.000 1.218 154 H CB 1.627 31.407 29.762 0.031 0.000 1.566 154 H HN 0.667 nan 8.280 nan 0.000 0.522 155 N N 1.543 120.187 118.700 -0.093 0.000 2.132 155 N HA -0.159 4.603 4.740 0.038 0.000 0.191 155 N C 0.377 175.984 175.510 0.161 0.000 1.015 155 N CA 1.316 54.377 53.050 0.017 0.000 0.864 155 N CB 0.067 38.509 38.487 -0.074 0.000 1.006 155 N HN 0.599 nan 8.380 nan 0.000 0.430 156 D N -0.204 120.419 120.400 0.371 0.000 2.325 156 D HA 0.085 4.748 4.640 0.038 0.000 0.225 156 D C -0.064 176.314 176.300 0.131 0.000 1.096 156 D CA 0.336 54.453 54.000 0.195 0.000 0.844 156 D CB 0.412 41.302 40.800 0.150 0.000 0.925 156 D HN 0.199 nan 8.370 nan 0.000 0.513 157 D N -0.513 119.978 120.400 0.151 0.000 2.752 157 D HA 0.183 4.845 4.640 0.038 0.000 0.313 157 D C -0.364 175.982 176.300 0.076 0.000 1.225 157 D CA -0.393 53.691 54.000 0.141 0.000 0.976 157 D CB 1.730 42.660 40.800 0.216 0.000 1.443 157 D HN -0.311 nan 8.370 nan 0.000 0.515 158 E N 0.104 120.296 120.200 -0.014 0.000 2.504 158 E HA 0.208 4.580 4.350 0.038 0.000 0.253 158 E C -0.402 175.977 176.600 -0.369 0.000 1.151 158 E CA -0.568 55.701 56.400 -0.218 0.000 0.972 158 E CB 0.699 30.217 29.700 -0.303 0.000 1.247 158 E HN 0.295 nan 8.360 nan 0.000 0.519 159 Q N 0.613 120.203 119.800 -0.351 0.000 2.279 159 Q HA 0.218 4.581 4.340 0.038 0.000 0.256 159 Q C -1.530 174.258 176.000 -0.353 0.000 0.937 159 Q CA -0.086 55.580 55.803 -0.228 0.000 0.933 159 Q CB 0.377 29.055 28.738 -0.100 0.000 1.189 159 Q HN 0.321 nan 8.270 nan 0.000 0.417 160 Y N 0.745 121.082 120.300 0.061 0.000 2.524 160 Y HA 0.639 5.211 4.550 0.037 0.000 0.344 160 Y C -0.251 175.713 175.900 0.107 0.000 1.012 160 Y CA -0.985 57.165 58.100 0.084 0.000 1.068 160 Y CB 2.176 40.689 38.460 0.089 0.000 1.249 160 Y HN 0.654 nan 8.280 nan 0.000 0.468 161 A N 2.334 125.336 122.820 0.304 0.000 2.287 161 A HA 0.476 4.819 4.320 0.038 0.000 0.317 161 A C -1.583 176.204 177.584 0.339 0.000 1.220 161 A CA -0.553 51.646 52.037 0.270 0.000 0.835 161 A CB 0.144 19.261 19.000 0.195 0.000 1.180 161 A HN 0.862 nan 8.150 nan 0.000 0.500 162 W N 2.249 123.632 121.300 0.138 0.000 2.449 162 W HA 0.625 5.308 4.660 0.038 0.000 0.331 162 W C -0.052 176.577 176.519 0.182 0.000 1.119 162 W CA -0.130 57.300 57.345 0.142 0.000 1.240 162 W CB 0.847 30.321 29.460 0.023 0.000 1.251 162 W HN 0.776 nan 8.180 nan 0.000 0.576 163 E N 3.447 123.481 120.200 -0.277 0.000 2.375 163 E HA 0.474 4.846 4.350 0.038 0.000 0.280 163 E C -1.911 174.335 176.600 -0.590 0.000 0.972 163 E CA -0.687 55.569 56.400 -0.241 0.000 0.782 163 E CB 1.959 31.656 29.700 -0.004 0.000 1.229 163 E HN 0.269 nan 8.360 nan 0.000 0.439 164 S N 1.681 117.234 115.700 -0.245 0.000 2.563 164 S HA 0.322 4.815 4.470 0.038 0.000 0.279 164 S C -0.994 173.790 174.600 0.308 0.000 1.155 164 S CA -0.531 57.689 58.200 0.034 0.000 0.928 164 S CB 1.580 64.888 63.200 0.181 0.000 1.107 164 S HN 0.376 nan 8.310 nan 0.000 0.462 165 S N 2.975 118.804 115.700 0.214 0.000 2.573 165 S HA 0.617 5.109 4.470 0.038 0.000 0.244 165 S C 0.874 175.576 174.600 0.169 0.000 0.984 165 S CA 0.280 58.615 58.200 0.225 0.000 1.001 165 S CB -0.371 62.895 63.200 0.110 0.000 0.788 165 S HN 1.558 nan 8.310 nan 0.000 0.456 166 A N 1.098 123.999 122.820 0.136 0.000 5.823 166 A HA 0.113 4.455 4.320 0.038 0.000 0.273 166 A C 1.396 179.035 177.584 0.093 0.000 2.094 166 A CA 0.518 52.537 52.037 -0.030 0.000 0.713 166 A CB -1.793 17.069 19.000 -0.231 0.000 1.132 166 A HN 1.763 nan 8.150 nan 0.000 0.363 167 G N -2.306 106.516 108.800 0.036 0.000 2.162 167 G HA2 0.353 4.335 3.960 0.038 0.000 0.260 167 G HA3 0.353 4.335 3.960 0.038 0.000 0.260 167 G C 1.402 176.362 174.900 0.100 0.000 0.976 167 G CA 1.005 46.139 45.100 0.057 0.000 0.655 167 G HN 3.187 nan 8.290 nan 0.000 0.533 168 G N -1.928 106.987 108.800 0.192 0.000 2.195 168 G HA2 0.174 4.157 3.960 0.038 0.000 0.246 168 G HA3 0.174 4.157 3.960 0.038 0.000 0.246 168 G C 0.589 175.696 174.900 0.346 0.000 0.984 168 G CA 1.453 46.725 45.100 0.286 0.000 0.633 168 G HN 2.581 nan 8.290 nan 0.000 0.525 169 S N -0.470 115.386 115.700 0.260 0.000 2.595 169 S HA 0.903 5.396 4.470 0.038 0.000 0.281 169 S C -0.676 173.869 174.600 -0.091 0.000 1.117 169 S CA -0.271 57.892 58.200 -0.062 0.000 0.873 169 S CB 2.613 65.735 63.200 -0.129 0.000 1.108 169 S HN 1.727 nan 8.310 nan 0.000 0.477 170 F N -0.721 118.956 119.950 -0.456 0.000 2.613 170 F HA 0.889 5.439 4.527 0.039 0.000 0.314 170 F C -0.469 175.153 175.800 -0.296 0.000 1.075 170 F CA -0.689 56.995 58.000 -0.527 0.000 0.945 170 F CB 1.350 39.778 39.000 -0.953 0.000 1.310 170 F HN 0.798 nan 8.300 nan 0.000 0.467 171 T N -0.122 114.352 114.554 -0.133 0.000 2.912 171 T HA 0.833 5.206 4.350 0.038 0.000 0.288 171 T C -1.230 173.563 174.700 0.155 0.000 1.030 171 T CA -0.804 61.288 62.100 -0.013 0.000 1.020 171 T CB 1.685 70.526 68.868 -0.044 0.000 1.056 171 T HN 0.736 nan 8.240 nan 0.000 0.480 172 V N 2.496 122.579 119.914 0.282 0.000 2.709 172 V HA 0.800 4.943 4.120 0.038 0.000 0.308 172 V C -0.250 175.994 176.094 0.251 0.000 1.062 172 V CA -1.041 61.439 62.300 0.301 0.000 0.901 172 V CB 1.793 33.804 31.823 0.314 0.000 1.003 172 V HN 1.186 nan 8.190 nan 0.000 0.425 173 R N 0.938 121.592 120.500 0.257 0.000 2.739 173 R HA 0.640 5.002 4.340 0.038 0.000 0.271 173 R C -0.512 175.963 176.300 0.292 0.000 1.010 173 R CA -0.641 55.596 56.100 0.230 0.000 0.897 173 R CB 1.722 32.104 30.300 0.137 0.000 1.236 173 R HN 0.662 nan 8.270 nan 0.000 0.466 174 T N -0.917 113.769 114.554 0.220 0.000 2.928 174 T HA 0.031 4.403 4.350 0.038 0.000 0.305 174 T C -0.055 174.669 174.700 0.039 0.000 1.035 174 T CA -0.296 61.834 62.100 0.051 0.000 1.145 174 T CB 0.750 69.598 68.868 -0.034 0.000 0.963 174 T HN 0.593 nan 8.240 nan 0.000 0.545 175 D N 1.699 122.096 120.400 -0.006 0.000 2.264 175 D HA 0.293 4.956 4.640 0.038 0.000 0.250 175 D C 1.330 177.628 176.300 -0.003 0.000 1.113 175 D CA -0.342 53.671 54.000 0.022 0.000 0.871 175 D CB 1.208 42.031 40.800 0.037 0.000 1.167 175 D HN 0.701 nan 8.370 nan 0.000 0.447 176 T N 0.349 114.912 114.554 0.014 0.000 3.040 176 T HA 0.297 4.669 4.350 0.038 0.000 0.250 176 T C 1.335 176.043 174.700 0.013 0.000 1.058 176 T CA -0.107 61.998 62.100 0.008 0.000 0.988 176 T CB 0.018 68.893 68.868 0.012 0.000 0.993 176 T HN 0.329 nan 8.240 nan 0.000 0.519 177 G N 1.483 110.296 108.800 0.022 0.000 2.332 177 G HA2 0.170 4.153 3.960 0.038 0.000 0.311 177 G HA3 0.170 4.153 3.960 0.038 0.000 0.311 177 G C -0.176 174.734 174.900 0.017 0.000 1.392 177 G CA -0.492 44.623 45.100 0.025 0.000 1.110 177 G HN 0.476 nan 8.290 nan 0.000 0.594 178 E N 0.631 120.842 120.200 0.019 0.000 2.366 178 E HA 0.296 4.669 4.350 0.038 0.000 0.266 178 E C -2.052 174.555 176.600 0.011 0.000 1.015 178 E CA -1.150 55.259 56.400 0.016 0.000 0.906 178 E CB 0.493 30.206 29.700 0.021 0.000 0.979 178 E HN 0.070 nan 8.360 nan 0.000 0.443 179 P HA -0.025 nan 4.420 nan 0.000 0.265 179 P C -0.120 177.183 177.300 0.005 0.000 1.193 179 P CA 0.457 63.557 63.100 0.001 0.000 0.765 179 P CB 0.418 32.117 31.700 -0.001 0.000 0.823 180 M N 0.832 120.433 119.600 0.001 0.000 2.313 180 M HA 0.335 4.837 4.480 0.038 0.000 0.273 180 M C 1.065 177.366 176.300 0.002 0.000 1.049 180 M CA 0.582 55.884 55.300 0.002 0.000 1.004 180 M CB 0.240 32.838 32.600 -0.003 0.000 1.461 180 M HN 0.489 nan 8.290 nan 0.000 0.514 181 G N 2.356 111.156 108.800 -0.000 0.000 5.155 181 G HA2 -0.303 3.680 3.960 0.038 0.000 0.239 181 G HA3 -0.303 3.680 3.960 0.038 0.000 0.239 181 G C 0.178 175.070 174.900 -0.013 0.000 1.409 181 G CA 0.394 45.493 45.100 -0.002 0.000 0.927 181 G HN 0.663 nan 8.290 nan 0.000 0.710 182 R N 0.019 120.508 120.500 -0.020 0.000 3.070 182 R HA 0.534 4.897 4.340 0.038 0.000 0.249 182 R C -0.071 176.201 176.300 -0.047 0.000 1.124 182 R CA 0.746 56.822 56.100 -0.040 0.000 1.111 182 R CB 0.452 30.716 30.300 -0.060 0.000 1.268 182 R HN 2.300 nan 8.270 nan 0.000 0.466 183 G N 0.929 109.699 108.800 -0.050 0.000 2.302 183 G HA2 0.112 4.095 3.960 0.038 0.000 0.264 183 G HA3 0.112 4.095 3.960 0.038 0.000 0.264 183 G C -1.575 173.293 174.900 -0.053 0.000 1.335 183 G CA -0.382 44.678 45.100 -0.067 0.000 0.982 183 G HN 0.479 nan 8.290 nan 0.000 0.473 184 T N 0.835 115.345 114.554 -0.072 0.000 3.032 184 T HA 0.606 4.978 4.350 0.038 0.000 0.312 184 T C -0.872 173.787 174.700 -0.068 0.000 1.078 184 T CA -0.618 61.443 62.100 -0.064 0.000 1.028 184 T CB 1.879 70.695 68.868 -0.087 0.000 1.091 184 T HN 0.555 nan 8.240 nan 0.000 0.457 185 K N 2.288 122.663 120.400 -0.041 0.000 2.323 185 K HA 0.641 4.983 4.320 0.038 0.000 0.259 185 K C -0.979 175.615 176.600 -0.011 0.000 0.947 185 K CA -0.733 55.528 56.287 -0.043 0.000 0.819 185 K CB 2.006 34.489 32.500 -0.028 0.000 1.109 185 K HN 0.309 nan 8.250 nan 0.000 0.429 186 V N 5.763 125.669 119.914 -0.013 0.000 2.350 186 V HA 0.339 4.481 4.120 0.038 0.000 0.276 186 V C -0.058 176.033 176.094 -0.005 0.000 1.028 186 V CA -0.641 61.677 62.300 0.030 0.000 0.860 186 V CB 0.799 32.653 31.823 0.050 0.000 0.990 186 V HN 0.624 nan 8.190 nan 0.000 0.453 187 I N 6.275 126.854 120.570 0.014 0.000 2.330 187 I HA 0.362 4.554 4.170 0.038 0.000 0.289 187 I C -0.306 175.731 176.117 -0.133 0.000 1.001 187 I CA -0.247 60.999 61.300 -0.090 0.000 1.193 187 I CB 1.224 39.168 38.000 -0.093 0.000 1.345 187 I HN 0.367 nan 8.210 nan 0.000 0.461 188 L N 6.416 127.524 121.223 -0.191 0.000 2.261 188 L HA 0.329 4.691 4.340 0.038 0.000 0.289 188 L C 0.044 176.767 176.870 -0.246 0.000 1.059 188 L CA -0.541 54.182 54.840 -0.196 0.000 0.816 188 L CB 0.050 41.970 42.059 -0.231 0.000 1.191 188 L HN 0.518 nan 8.230 nan 0.000 0.431 189 H N 5.532 124.564 119.070 -0.063 0.000 2.969 189 H HA 0.253 4.831 4.556 0.038 0.000 0.269 189 H C -0.051 175.244 175.328 -0.054 0.000 1.223 189 H CA -0.511 55.517 56.048 -0.033 0.000 1.400 189 H CB 0.551 30.314 29.762 0.001 0.000 1.500 189 H HN 0.450 nan 8.280 nan 0.000 0.486 190 L N 2.814 124.044 121.223 0.011 0.000 2.456 190 L HA 0.063 4.426 4.340 0.038 0.000 0.272 190 L C 1.066 177.945 176.870 0.014 0.000 1.189 190 L CA -0.041 54.785 54.840 -0.023 0.000 0.846 190 L CB 0.510 42.558 42.059 -0.018 0.000 1.111 190 L HN 0.375 nan 8.230 nan 0.000 0.475 191 K N 1.782 122.182 120.400 -0.000 0.000 2.469 191 K HA -0.084 4.259 4.320 0.038 0.000 0.274 191 K C 1.024 177.640 176.600 0.027 0.000 0.983 191 K CA 0.096 56.395 56.287 0.020 0.000 0.974 191 K CB 0.585 33.095 32.500 0.017 0.000 0.913 191 K HN 0.586 nan 8.250 nan 0.000 0.493 192 E N 1.609 121.827 120.200 0.029 0.000 2.114 192 E HA -0.255 4.118 4.350 0.038 0.000 0.199 192 E C 0.835 177.449 176.600 0.023 0.000 1.008 192 E CA 1.943 58.358 56.400 0.026 0.000 0.810 192 E CB 0.142 29.858 29.700 0.026 0.000 0.739 192 E HN 0.591 nan 8.360 nan 0.000 0.456 193 D N -0.810 119.606 120.400 0.027 0.000 2.319 193 D HA -0.072 4.591 4.640 0.038 0.000 0.230 193 D C 0.637 176.955 176.300 0.030 0.000 1.094 193 D CA 0.201 54.216 54.000 0.025 0.000 0.856 193 D CB 0.295 41.112 40.800 0.029 0.000 0.915 193 D HN 0.108 nan 8.370 nan 0.000 0.517 194 Q N -0.000 119.826 119.800 0.045 0.000 2.135 194 Q HA 0.073 4.436 4.340 0.038 0.000 0.222 194 Q C 1.252 177.303 176.000 0.085 0.000 0.808 194 Q CA 0.241 56.105 55.803 0.102 0.000 1.049 194 Q CB 0.549 29.382 28.738 0.158 0.000 1.168 194 Q HN 0.450 nan 8.270 nan 0.000 0.483 195 T N -1.739 112.825 114.554 0.016 0.000 3.077 195 T HA -0.170 4.203 4.350 0.038 0.000 0.269 195 T C 1.426 176.089 174.700 -0.061 0.000 1.146 195 T CA 1.243 63.345 62.100 0.003 0.000 1.091 195 T CB -0.085 68.782 68.868 -0.001 0.000 0.892 195 T HN 0.527 nan 8.240 nan 0.000 0.533 196 E N 0.333 120.416 120.200 -0.195 0.000 2.265 196 E HA -0.199 4.173 4.350 0.038 0.000 0.196 196 E C 0.921 177.300 176.600 -0.368 0.000 0.996 196 E CA 0.835 57.041 56.400 -0.324 0.000 0.832 196 E CB -0.635 28.788 29.700 -0.461 0.000 0.756 196 E HN 0.687 nan 8.360 nan 0.000 0.491 197 Y N 0.697 121.031 120.300 0.056 0.000 2.529 197 Y HA 0.183 4.754 4.550 0.035 0.000 0.290 197 Y C 1.687 177.629 175.900 0.069 0.000 1.177 197 Y CA 0.247 58.409 58.100 0.103 0.000 1.305 197 Y CB 0.075 38.637 38.460 0.170 0.000 1.047 197 Y HN 0.035 nan 8.280 nan 0.000 0.522 198 L N -0.474 120.812 121.223 0.105 0.000 2.509 198 L HA 0.064 4.426 4.340 0.038 0.000 0.222 198 L C 0.349 177.249 176.870 0.050 0.000 1.123 198 L CA 0.381 55.264 54.840 0.071 0.000 0.856 198 L CB 0.014 42.098 42.059 0.042 0.000 0.985 198 L HN 0.083 nan 8.230 nan 0.000 0.456 199 E N 0.582 120.797 120.200 0.027 0.000 2.229 199 E HA -0.015 4.357 4.350 0.038 0.000 0.283 199 E C 0.610 177.227 176.600 0.029 0.000 1.030 199 E CA -0.147 56.260 56.400 0.012 0.000 0.836 199 E CB 1.387 31.073 29.700 -0.024 0.000 1.068 199 E HN 0.096 nan 8.360 nan 0.000 0.401 200 E N 4.219 124.437 120.200 0.030 0.000 2.049 200 E HA -0.291 4.082 4.350 0.038 0.000 0.198 200 E C 1.955 178.570 176.600 0.025 0.000 1.007 200 E CA 1.454 57.875 56.400 0.035 0.000 0.809 200 E CB 0.151 29.869 29.700 0.030 0.000 0.749 200 E HN 0.481 nan 8.360 nan 0.000 0.450 201 R N 0.521 121.028 120.500 0.012 0.000 2.115 201 R HA -0.127 4.235 4.340 0.038 0.000 0.230 201 R C 2.204 178.507 176.300 0.004 0.000 1.111 201 R CA 1.396 57.498 56.100 0.004 0.000 0.976 201 R CB -0.481 29.816 30.300 -0.004 0.000 0.870 201 R HN -0.000 nan 8.270 nan 0.000 0.445 202 R N 1.303 121.804 120.500 0.002 0.000 2.066 202 R HA 0.002 4.365 4.340 0.038 0.000 0.232 202 R C 2.319 178.655 176.300 0.060 0.000 1.131 202 R CA 1.468 57.573 56.100 0.007 0.000 0.955 202 R CB -0.414 29.854 30.300 -0.053 0.000 0.851 202 R HN 0.232 nan 8.270 nan 0.000 0.432 203 I N 1.172 121.790 120.570 0.079 0.000 2.179 203 I HA -0.259 3.933 4.170 0.038 0.000 0.242 203 I C 1.969 178.112 176.117 0.042 0.000 1.088 203 I CA 1.574 62.928 61.300 0.090 0.000 1.357 203 I CB -1.024 37.032 38.000 0.094 0.000 1.051 203 I HN 0.251 nan 8.210 nan 0.000 0.409 204 K N 0.614 121.030 120.400 0.027 0.000 1.991 204 K HA -0.250 4.093 4.320 0.038 0.000 0.212 204 K C 2.010 178.603 176.600 -0.011 0.000 1.049 204 K CA 1.738 58.028 56.287 0.005 0.000 0.932 204 K CB -0.360 32.142 32.500 0.003 0.000 0.717 204 K HN 0.342 nan 8.250 nan 0.000 0.441 205 E N 1.145 121.340 120.200 -0.008 0.000 2.086 205 E HA -0.269 4.103 4.350 0.038 0.000 0.205 205 E C 1.968 178.553 176.600 -0.026 0.000 1.027 205 E CA 1.884 58.272 56.400 -0.021 0.000 0.830 205 E CB -0.188 29.507 29.700 -0.009 0.000 0.751 205 E HN 0.280 nan 8.360 nan 0.000 0.456 206 I N 0.274 120.854 120.570 0.016 0.000 2.202 206 I HA -0.244 3.949 4.170 0.038 0.000 0.242 206 I C 2.517 178.640 176.117 0.009 0.000 1.091 206 I CA 0.715 62.041 61.300 0.044 0.000 1.368 206 I CB -0.250 37.797 38.000 0.077 0.000 1.058 206 I HN 0.060 nan 8.210 nan 0.000 0.410 207 V N 1.056 120.959 119.914 -0.018 0.000 2.295 207 V HA -0.329 3.813 4.120 0.038 0.000 0.246 207 V C 2.578 178.626 176.094 -0.076 0.000 1.049 207 V CA 2.108 64.385 62.300 -0.038 0.000 1.024 207 V CB -0.694 31.110 31.823 -0.033 0.000 0.648 207 V HN 0.419 nan 8.190 nan 0.000 0.447 208 K N 0.079 120.424 120.400 -0.092 0.000 2.044 208 K HA -0.273 4.069 4.320 0.038 0.000 0.210 208 K C 2.369 178.865 176.600 -0.173 0.000 1.049 208 K CA 1.952 58.157 56.287 -0.138 0.000 0.927 208 K CB -0.213 32.221 32.500 -0.110 0.000 0.713 208 K HN 0.266 nan 8.250 nan 0.000 0.443 209 K N -0.786 119.496 120.400 -0.198 0.000 2.103 209 K HA -0.119 4.223 4.320 0.038 0.000 0.204 209 K C 1.589 177.957 176.600 -0.387 0.000 1.052 209 K CA 1.281 57.370 56.287 -0.330 0.000 0.945 209 K CB 0.111 32.316 32.500 -0.491 0.000 0.722 209 K HN 0.438 nan 8.250 nan 0.000 0.443 210 H N -2.219 116.816 119.070 -0.059 0.000 3.058 210 H HA 0.223 4.795 4.556 0.027 0.000 0.258 210 H C 0.395 175.692 175.328 -0.052 0.000 1.015 210 H CA 0.169 56.188 56.048 -0.048 0.000 1.210 210 H CB 1.185 30.909 29.762 -0.064 0.000 1.481 210 H HN -0.034 nan 8.280 nan 0.000 0.492 211 S N 1.912 117.628 115.700 0.026 0.000 2.902 211 S HA 0.003 4.496 4.470 0.038 0.000 0.250 211 S C 1.778 176.328 174.600 -0.083 0.000 1.046 211 S CA -0.360 57.836 58.200 -0.006 0.000 1.069 211 S CB 0.733 63.926 63.200 -0.010 0.000 0.967 211 S HN 0.394 nan 8.310 nan 0.000 0.530 212 Q N 0.497 120.176 119.800 -0.201 0.000 2.224 212 Q HA -0.002 4.360 4.340 0.038 0.000 0.203 212 Q C 0.040 175.711 176.000 -0.549 0.000 0.970 212 Q CA 1.472 56.989 55.803 -0.476 0.000 0.865 212 Q CB -0.449 27.814 28.738 -0.792 0.000 0.922 212 Q HN 0.569 nan 8.270 nan 0.000 0.445 213 F N 1.198 121.147 119.950 -0.002 0.000 2.791 213 F HA 0.389 4.931 4.527 0.026 0.000 0.308 213 F C 0.375 176.167 175.800 -0.014 0.000 1.138 213 F CA -1.245 56.748 58.000 -0.011 0.000 1.294 213 F CB 0.471 39.462 39.000 -0.015 0.000 0.975 213 F HN -0.108 nan 8.300 nan 0.000 0.512 214 I N 0.352 120.988 120.570 0.110 0.000 2.696 214 I HA 0.091 4.283 4.170 0.038 0.000 0.284 214 I C 1.550 177.686 176.117 0.032 0.000 1.129 214 I CA 0.376 61.731 61.300 0.091 0.000 1.410 214 I CB 0.728 38.785 38.000 0.096 0.000 1.399 214 I HN 0.275 nan 8.210 nan 0.000 0.579 215 G N 5.632 114.381 108.800 -0.086 0.000 3.440 215 G HA2 0.224 4.207 3.960 0.038 0.000 0.263 215 G HA3 0.224 4.207 3.960 0.038 0.000 0.263 215 G C -0.395 174.044 174.900 -0.768 0.000 1.236 215 G CA 0.149 45.012 45.100 -0.396 0.000 0.927 215 G HN 0.503 nan 8.290 nan 0.000 0.530 216 Y N -0.856 119.472 120.300 0.048 0.000 2.552 216 Y HA 0.389 4.961 4.550 0.036 0.000 0.337 216 Y C -2.306 173.631 175.900 0.061 0.000 1.094 216 Y CA -2.549 55.585 58.100 0.056 0.000 1.028 216 Y CB 1.888 40.381 38.460 0.055 0.000 1.321 216 Y HN -0.108 nan 8.280 nan 0.000 0.456 217 P HA 0.259 nan 4.420 nan 0.000 0.271 217 P C -0.638 176.767 177.300 0.174 0.000 1.220 217 P CA 0.353 63.549 63.100 0.160 0.000 0.768 217 P CB 0.864 32.649 31.700 0.142 0.000 0.848 218 I N 2.718 123.361 120.570 0.120 0.000 2.330 218 I HA 0.183 4.376 4.170 0.038 0.000 0.289 218 I C 0.300 176.485 176.117 0.114 0.000 1.001 218 I CA -0.245 61.115 61.300 0.101 0.000 1.193 218 I CB 1.297 39.331 38.000 0.057 0.000 1.345 218 I HN 0.152 nan 8.210 nan 0.000 0.461 219 T N 7.280 121.933 114.554 0.166 0.000 2.743 219 T HA 0.317 4.690 4.350 0.038 0.000 0.292 219 T C -0.324 174.533 174.700 0.262 0.000 0.972 219 T CA -0.359 61.873 62.100 0.219 0.000 0.967 219 T CB 1.037 70.102 68.868 0.327 0.000 0.926 219 T HN 0.216 nan 8.240 nan 0.000 0.459 220 L N 5.652 126.993 121.223 0.196 0.000 2.283 220 L HA 0.484 4.846 4.340 0.038 0.000 0.287 220 L C -0.854 176.195 176.870 0.297 0.000 1.073 220 L CA -0.462 54.497 54.840 0.199 0.000 0.822 220 L CB -0.636 41.487 42.059 0.106 0.000 1.186 220 L HN 0.392 nan 8.230 nan 0.000 0.436 221 F N 4.586 124.549 119.950 0.022 0.000 2.459 221 F HA 0.353 4.902 4.527 0.037 0.000 0.346 221 F C 0.687 176.498 175.800 0.018 0.000 1.128 221 F CA -0.277 57.736 58.000 0.021 0.000 1.268 221 F CB 0.725 39.738 39.000 0.021 0.000 1.161 221 F HN 0.380 nan 8.300 nan 0.000 0.583 222 V N -0.456 119.543 119.914 0.141 0.000 3.093 222 V HA 0.550 4.692 4.120 0.038 0.000 0.320 222 V C -0.304 175.845 176.094 0.092 0.000 1.093 222 V CA -1.171 61.184 62.300 0.091 0.000 1.016 222 V CB 1.601 33.447 31.823 0.038 0.000 1.096 222 V HN 0.650 nan 8.190 nan 0.000 0.452 223 E N 0.890 121.130 120.200 0.068 0.000 2.204 223 E HA 0.738 5.111 4.350 0.038 0.000 0.276 223 E C -0.115 176.508 176.600 0.038 0.000 0.974 223 E CA -0.153 56.282 56.400 0.060 0.000 0.815 223 E CB 1.769 31.500 29.700 0.053 0.000 1.119 223 E HN 0.986 nan 8.360 nan 0.000 0.393 224 K N 0.000 120.422 120.400 0.036 0.000 2.780 224 K HA 0.000 4.343 4.320 0.038 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