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 2vcj_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 0.000 176.621 176.600 0.034 0.000 1.382 16 E CA 0.000 56.420 56.400 0.034 0.000 0.976 16 E CB 0.000 29.719 29.700 0.031 0.000 0.812 17 V N 3.111 123.032 119.914 0.010 0.000 2.530 17 V HA 0.500 4.619 4.120 -0.000 0.000 0.282 17 V C -0.157 175.909 176.094 -0.047 0.000 1.048 17 V CA -0.026 62.273 62.300 -0.002 0.000 0.997 17 V CB 0.884 32.694 31.823 -0.021 0.000 0.987 17 V HN 0.531 nan 8.190 nan 0.000 0.477 18 E N 2.319 122.489 120.200 -0.050 0.000 2.207 18 E HA 0.590 4.940 4.350 -0.000 0.000 0.270 18 E C -0.933 175.501 176.600 -0.278 0.000 0.927 18 E CA -0.714 55.566 56.400 -0.201 0.000 0.799 18 E CB 1.921 31.481 29.700 -0.234 0.000 1.172 18 E HN 0.621 nan 8.360 nan 0.000 0.404 19 T N 2.574 116.841 114.554 -0.477 0.000 2.833 19 T HA 0.437 4.786 4.350 -0.000 0.000 0.297 19 T C -0.944 173.361 174.700 -0.659 0.000 1.015 19 T CA -0.556 61.282 62.100 -0.437 0.000 0.963 19 T CB 0.049 68.745 68.868 -0.285 0.000 0.955 19 T HN 0.208 nan 8.240 nan 0.000 0.449 20 F N 1.347 120.854 119.950 -0.739 0.000 2.497 20 F HA 0.759 5.286 4.527 -0.000 0.000 0.331 20 F C 0.626 175.978 175.800 -0.747 0.000 1.060 20 F CA -1.334 56.208 58.000 -0.764 0.000 0.989 20 F CB 1.055 39.395 39.000 -1.099 0.000 1.245 20 F HN 0.546 nan 8.300 nan 0.000 0.486 21 A N 1.137 123.848 122.820 -0.182 0.000 2.301 21 A HA 0.618 4.938 4.320 -0.000 0.000 0.312 21 A C -0.992 176.690 177.584 0.163 0.000 1.182 21 A CA -0.489 51.523 52.037 -0.041 0.000 0.826 21 A CB -0.093 18.927 19.000 0.032 0.000 1.134 21 A HN 0.493 nan 8.150 nan 0.000 0.501 22 F N 1.321 121.478 119.950 0.344 0.000 2.607 22 F HA 0.031 4.558 4.527 -0.001 0.000 0.374 22 F C 1.559 177.479 175.800 0.200 0.000 1.104 22 F CA 0.954 59.168 58.000 0.355 0.000 1.296 22 F CB 0.466 39.608 39.000 0.237 0.000 1.085 22 F HN 0.587 nan 8.300 nan 0.000 0.584 23 Q N 1.844 121.869 119.800 0.375 0.000 2.333 23 Q HA 0.007 4.347 4.340 -0.000 0.000 0.299 23 Q C 1.240 177.338 176.000 0.164 0.000 1.067 23 Q CA 0.291 56.222 55.803 0.213 0.000 0.943 23 Q CB 0.757 29.592 28.738 0.162 0.000 1.233 23 Q HN 0.908 nan 8.270 nan 0.000 0.401 24 A N 3.849 126.732 122.820 0.105 0.000 1.948 24 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 24 A C 1.644 179.240 177.584 0.019 0.000 1.177 24 A CA 2.113 54.187 52.037 0.062 0.000 0.636 24 A CB -0.244 18.780 19.000 0.041 0.000 0.815 24 A HN 0.828 nan 8.150 nan 0.000 0.449 25 E N -0.326 119.879 120.200 0.009 0.000 2.106 25 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 25 E C 1.702 178.248 176.600 -0.089 0.000 0.984 25 E CA 1.078 57.457 56.400 -0.034 0.000 0.806 25 E CB -0.362 29.325 29.700 -0.023 0.000 0.750 25 E HN 0.658 nan 8.360 nan 0.000 0.458 26 I N 1.053 121.569 120.570 -0.090 0.000 2.286 26 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 26 I C 2.235 178.147 176.117 -0.341 0.000 1.115 26 I CA 1.282 62.429 61.300 -0.255 0.000 1.392 26 I CB -0.314 37.578 38.000 -0.180 0.000 1.065 26 I HN 0.103 nan 8.210 nan 0.000 0.418 27 A N -0.105 122.613 122.820 -0.171 0.000 1.972 27 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 27 A C 2.240 179.721 177.584 -0.172 0.000 1.169 27 A CA 1.617 53.551 52.037 -0.171 0.000 0.635 27 A CB -0.572 18.435 19.000 0.012 0.000 0.810 27 A HN 0.535 nan 8.150 nan 0.000 0.446 28 Q N -0.933 118.786 119.800 -0.135 0.000 2.079 28 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 28 Q C 2.036 177.940 176.000 -0.160 0.000 0.974 28 Q CA 1.208 56.937 55.803 -0.123 0.000 0.840 28 Q CB -0.420 28.259 28.738 -0.098 0.000 0.898 28 Q HN 0.527 nan 8.270 nan 0.000 0.430 29 L N 0.934 122.035 121.223 -0.203 0.000 1.971 29 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 29 L C 2.170 178.911 176.870 -0.215 0.000 1.072 29 L CA 1.962 56.677 54.840 -0.209 0.000 0.758 29 L CB -0.529 41.359 42.059 -0.284 0.000 0.889 29 L HN 0.262 nan 8.230 nan 0.000 0.433 30 M N -1.706 117.696 119.600 -0.329 0.000 2.108 30 M HA -0.229 4.250 4.480 -0.000 0.000 0.261 30 M C 2.440 178.628 176.300 -0.188 0.000 1.066 30 M CA 1.984 57.098 55.300 -0.310 0.000 1.107 30 M CB -0.670 31.617 32.600 -0.522 0.000 1.356 30 M HN 0.309 nan 8.290 nan 0.000 0.406 31 S N 0.888 116.489 115.700 -0.164 0.000 2.355 31 S HA -0.079 4.390 4.470 -0.000 0.000 0.222 31 S C 1.802 176.358 174.600 -0.073 0.000 1.031 31 S CA 1.005 59.145 58.200 -0.100 0.000 0.993 31 S CB -0.312 62.836 63.200 -0.086 0.000 0.859 31 S HN 0.473 nan 8.310 nan 0.000 0.453 32 L N 0.882 122.050 121.223 -0.092 0.000 2.042 32 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 32 L C 2.001 178.837 176.870 -0.057 0.000 1.076 32 L CA 1.568 56.357 54.840 -0.085 0.000 0.749 32 L CB -0.271 41.708 42.059 -0.132 0.000 0.893 32 L HN 0.358 nan 8.230 nan 0.000 0.432 33 I N -0.360 120.183 120.570 -0.046 0.000 2.394 33 I HA -0.294 3.875 4.170 -0.000 0.000 0.251 33 I C 2.226 178.361 176.117 0.030 0.000 1.136 33 I CA 1.243 62.543 61.300 -0.000 0.000 1.425 33 I CB -0.037 37.984 38.000 0.034 0.000 1.079 33 I HN 0.270 nan 8.210 nan 0.000 0.425 34 I N 0.524 121.104 120.570 0.017 0.000 2.617 34 I HA -0.194 3.976 4.170 -0.000 0.000 0.256 34 I C 1.901 178.046 176.117 0.045 0.000 1.167 34 I CA 0.942 62.267 61.300 0.041 0.000 1.469 34 I CB -0.224 37.791 38.000 0.024 0.000 1.098 34 I HN 0.277 nan 8.210 nan 0.000 0.436 35 N N -0.331 118.388 118.700 0.031 0.000 2.511 35 N HA 0.030 4.769 4.740 -0.000 0.000 0.190 35 N C 0.620 176.176 175.510 0.075 0.000 1.037 35 N CA 0.460 53.537 53.050 0.045 0.000 0.895 35 N CB -0.508 37.992 38.487 0.021 0.000 1.149 35 N HN 0.017 nan 8.380 nan 0.000 0.437 36 T N 2.600 117.186 114.554 0.054 0.000 2.777 36 T HA -0.136 4.214 4.350 -0.000 0.000 0.273 36 T C -0.081 174.713 174.700 0.156 0.000 1.016 36 T CA 0.211 62.362 62.100 0.084 0.000 1.156 36 T CB -0.558 68.322 68.868 0.020 0.000 1.019 36 T HN 0.050 nan 8.240 nan 0.000 0.503 37 F N 5.898 125.897 119.950 0.083 0.000 2.541 37 F HA 0.393 4.920 4.527 -0.000 0.000 0.378 37 F C -0.326 175.592 175.800 0.197 0.000 1.068 37 F CA -0.495 57.570 58.000 0.109 0.000 1.199 37 F CB 0.046 39.088 39.000 0.069 0.000 1.091 37 F HN 0.591 nan 8.300 nan 0.000 0.555 38 Y N 4.734 124.558 120.300 -0.794 0.000 2.299 38 Y HA 0.225 4.775 4.550 -0.001 0.000 0.318 38 Y C -0.391 175.187 175.900 -0.538 0.000 1.205 38 Y CA -0.652 57.139 58.100 -0.516 0.000 1.106 38 Y CB 1.053 39.407 38.460 -0.176 0.000 1.246 38 Y HN 0.501 nan 8.280 nan 0.000 0.415 39 S N 2.992 118.126 115.700 -0.944 0.000 2.503 39 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 39 S C 0.683 174.987 174.600 -0.494 0.000 0.999 39 S CA 0.090 57.921 58.200 -0.615 0.000 0.914 39 S CB -0.022 62.961 63.200 -0.361 0.000 0.782 39 S HN 0.729 nan 8.310 nan 0.000 0.520 40 N N 1.865 120.071 118.700 -0.824 0.000 3.245 40 N HA 0.127 4.867 4.740 -0.000 0.000 0.296 40 N C 0.407 175.783 175.510 -0.223 0.000 1.254 40 N CA -0.038 52.739 53.050 -0.455 0.000 1.190 40 N CB 0.106 38.385 38.487 -0.346 0.000 1.460 40 N HN 0.284 nan 8.380 nan 0.000 0.538 41 K N 0.447 120.818 120.400 -0.048 0.000 2.365 41 K HA -0.083 4.237 4.320 -0.000 0.000 0.197 41 K C 1.632 178.326 176.600 0.156 0.000 1.042 41 K CA 0.594 56.958 56.287 0.128 0.000 0.987 41 K CB 0.224 32.803 32.500 0.131 0.000 0.779 41 K HN 0.547 nan 8.250 nan 0.000 0.484 42 E N 1.591 121.876 120.200 0.143 0.000 2.331 42 E HA -0.211 4.138 4.350 -0.000 0.000 0.199 42 E C 1.684 178.216 176.600 -0.113 0.000 1.008 42 E CA 1.138 57.571 56.400 0.055 0.000 0.843 42 E CB -0.652 29.169 29.700 0.203 0.000 0.761 42 E HN 0.434 nan 8.360 nan 0.000 0.507 43 I N 0.185 120.721 120.570 -0.057 0.000 2.567 43 I HA -0.149 4.021 4.170 -0.000 0.000 0.257 43 I C 2.413 178.388 176.117 -0.237 0.000 1.184 43 I CA 0.861 62.039 61.300 -0.202 0.000 1.451 43 I CB -1.129 36.789 38.000 -0.137 0.000 1.089 43 I HN 0.136 nan 8.210 nan 0.000 0.441 44 F N 0.837 120.698 119.950 -0.148 0.000 2.184 44 F HA -0.233 4.294 4.527 0.000 0.000 0.301 44 F C 1.891 177.598 175.800 -0.156 0.000 1.076 44 F CA 1.522 59.426 58.000 -0.160 0.000 1.295 44 F CB -1.068 37.810 39.000 -0.204 0.000 1.026 44 F HN 0.189 nan 8.300 nan 0.000 0.494 45 L N 0.967 121.269 121.223 -1.534 0.000 2.023 45 L HA -0.024 4.315 4.340 -0.000 0.000 0.205 45 L C 2.818 179.394 176.870 -0.489 0.000 1.073 45 L CA 1.790 55.927 54.840 -1.172 0.000 0.745 45 L CB -1.180 40.230 42.059 -1.082 0.000 0.900 45 L HN 0.288 nan 8.230 nan 0.000 0.435 46 R N -0.505 119.763 120.500 -0.386 0.000 2.115 46 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 46 R C 2.091 178.284 176.300 -0.180 0.000 1.133 46 R CA 2.040 58.003 56.100 -0.230 0.000 0.935 46 R CB -0.257 29.882 30.300 -0.268 0.000 0.853 46 R HN 0.364 nan 8.270 nan 0.000 0.433 47 E N 0.682 120.776 120.200 -0.178 0.000 2.065 47 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 47 E C 2.131 178.686 176.600 -0.076 0.000 1.016 47 E CA 1.634 57.970 56.400 -0.106 0.000 0.818 47 E CB -0.495 29.161 29.700 -0.074 0.000 0.749 47 E HN 0.456 nan 8.360 nan 0.000 0.453 48 L N 0.109 121.285 121.223 -0.078 0.000 2.027 48 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 48 L C 2.643 179.476 176.870 -0.061 0.000 1.074 48 L CA 0.800 55.619 54.840 -0.035 0.000 0.745 48 L CB -0.413 41.651 42.059 0.009 0.000 0.898 48 L HN 0.066 nan 8.230 nan 0.000 0.433 49 I N -0.591 119.924 120.570 -0.091 0.000 2.208 49 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 49 I C 2.798 178.892 176.117 -0.039 0.000 1.097 49 I CA 1.601 62.859 61.300 -0.069 0.000 1.363 49 I CB -0.340 37.615 38.000 -0.075 0.000 1.051 49 I HN 0.248 nan 8.210 nan 0.000 0.413 50 S N 0.744 116.416 115.700 -0.047 0.000 2.453 50 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 50 S C 1.780 176.363 174.600 -0.029 0.000 1.005 50 S CA 1.257 59.441 58.200 -0.026 0.000 0.949 50 S CB -0.298 62.879 63.200 -0.037 0.000 0.774 50 S HN 0.385 nan 8.310 nan 0.000 0.510 51 N N 1.583 120.255 118.700 -0.047 0.000 2.109 51 N HA 0.051 4.790 4.740 -0.000 0.000 0.188 51 N C 1.955 177.425 175.510 -0.067 0.000 1.034 51 N CA 1.393 54.406 53.050 -0.060 0.000 0.846 51 N CB -0.990 37.452 38.487 -0.075 0.000 1.010 51 N HN 0.320 nan 8.380 nan 0.000 0.425 52 S N 0.485 116.142 115.700 -0.072 0.000 2.401 52 S HA -0.252 4.217 4.470 -0.000 0.000 0.236 52 S C 2.088 176.636 174.600 -0.086 0.000 1.058 52 S CA 1.812 59.958 58.200 -0.091 0.000 1.151 52 S CB -0.831 62.314 63.200 -0.092 0.000 1.049 52 S HN 0.438 nan 8.310 nan 0.000 0.432 53 S N 1.129 116.825 115.700 -0.008 0.000 2.378 53 S HA -0.241 4.228 4.470 -0.000 0.000 0.229 53 S C 1.543 176.196 174.600 0.088 0.000 1.052 53 S CA 2.027 60.298 58.200 0.119 0.000 1.084 53 S CB -0.864 62.446 63.200 0.184 0.000 0.950 53 S HN 0.474 nan 8.310 nan 0.000 0.440 54 D N 1.341 121.759 120.400 0.030 0.000 2.104 54 D HA -0.067 4.573 4.640 -0.000 0.000 0.194 54 D C 2.286 178.575 176.300 -0.018 0.000 0.994 54 D CA 1.447 55.453 54.000 0.009 0.000 0.830 54 D CB -0.933 39.855 40.800 -0.021 0.000 0.959 54 D HN 0.503 nan 8.370 nan 0.000 0.452 55 A N 0.535 123.320 122.820 -0.058 0.000 1.917 55 A HA -0.175 4.144 4.320 -0.000 0.000 0.219 55 A C 2.380 179.900 177.584 -0.107 0.000 1.182 55 A CA 1.293 53.283 52.037 -0.079 0.000 0.633 55 A CB -0.869 18.072 19.000 -0.098 0.000 0.819 55 A HN 0.236 nan 8.150 nan 0.000 0.448 56 L N -0.680 120.428 121.223 -0.193 0.000 2.093 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 56 L C 2.098 178.912 176.870 -0.093 0.000 1.085 56 L CA 1.289 55.928 54.840 -0.334 0.000 0.755 56 L CB -0.656 40.788 42.059 -1.025 0.000 0.904 56 L HN 0.220 nan 8.230 nan 0.000 0.435 57 D N 0.554 121.003 120.400 0.083 0.000 2.133 57 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 57 D C 2.208 178.588 176.300 0.134 0.000 1.001 57 D CA 1.380 55.490 54.000 0.183 0.000 0.844 57 D CB -0.064 40.813 40.800 0.129 0.000 0.944 57 D HN 0.291 nan 8.370 nan 0.000 0.447 58 K N -0.271 120.174 120.400 0.075 0.000 2.025 58 K HA -0.087 4.232 4.320 -0.000 0.000 0.207 58 K C 2.138 178.798 176.600 0.098 0.000 1.049 58 K CA 0.436 56.781 56.287 0.096 0.000 0.933 58 K CB -0.131 32.396 32.500 0.046 0.000 0.714 58 K HN 0.077 nan 8.250 nan 0.000 0.438 59 I N 1.828 122.412 120.570 0.023 0.000 2.226 59 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 59 I C 2.396 178.526 176.117 0.022 0.000 1.100 59 I CA 1.278 62.574 61.300 -0.007 0.000 1.374 59 I CB -0.249 37.713 38.000 -0.064 0.000 1.057 59 I HN 0.051 nan 8.210 nan 0.000 0.413 60 R N -0.961 119.574 120.500 0.058 0.000 2.083 60 R HA -0.278 4.061 4.340 -0.000 0.000 0.237 60 R C 2.503 178.859 176.300 0.093 0.000 1.137 60 R CA 2.087 58.239 56.100 0.087 0.000 0.951 60 R CB -0.771 29.621 30.300 0.154 0.000 0.851 60 R HN 0.423 nan 8.270 nan 0.000 0.434 61 Y N 1.679 121.996 120.300 0.028 0.000 2.069 61 Y HA -0.286 4.264 4.550 -0.001 0.000 0.278 61 Y C 1.995 177.901 175.900 0.010 0.000 1.175 61 Y CA 2.272 60.383 58.100 0.019 0.000 1.134 61 Y CB -0.215 38.255 38.460 0.017 0.000 0.965 61 Y HN 0.216 nan 8.280 nan 0.000 0.498 62 E N -0.681 119.512 120.200 -0.011 0.000 2.110 62 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 62 E C 2.370 178.902 176.600 -0.114 0.000 0.988 62 E CA 1.447 57.799 56.400 -0.081 0.000 0.804 62 E CB -0.248 29.458 29.700 0.010 0.000 0.745 62 E HN 0.622 nan 8.360 nan 0.000 0.458 63 S N 1.090 116.745 115.700 -0.074 0.000 2.399 63 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 63 S C 2.106 176.652 174.600 -0.091 0.000 1.022 63 S CA 0.639 58.800 58.200 -0.065 0.000 0.983 63 S CB -0.557 62.623 63.200 -0.034 0.000 0.803 63 S HN 0.195 nan 8.310 nan 0.000 0.480 64 L N 1.757 122.897 121.223 -0.137 0.000 2.043 64 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 64 L C 3.186 179.972 176.870 -0.141 0.000 1.075 64 L CA 1.930 56.684 54.840 -0.143 0.000 0.752 64 L CB -1.450 40.491 42.059 -0.196 0.000 0.891 64 L HN 0.691 nan 8.230 nan 0.000 0.432 65 T N -5.155 109.291 114.554 -0.180 0.000 3.033 65 T HA -0.024 4.326 4.350 -0.000 0.000 0.248 65 T C 0.743 175.393 174.700 -0.083 0.000 1.040 65 T CA 0.039 62.060 62.100 -0.131 0.000 1.133 65 T CB 0.176 68.951 68.868 -0.156 0.000 0.895 65 T HN 0.046 nan 8.240 nan 0.000 0.465 66 D N 2.485 122.837 120.400 -0.079 0.000 2.454 66 D HA 0.356 4.995 4.640 -0.000 0.000 0.247 66 D C -2.273 174.000 176.300 -0.046 0.000 1.129 66 D CA -2.435 51.535 54.000 -0.049 0.000 0.877 66 D CB 2.203 42.981 40.800 -0.036 0.000 1.082 66 D HN 0.039 nan 8.370 nan 0.000 0.537 67 P HA -0.007 nan 4.420 nan 0.000 0.241 67 P C 1.094 178.378 177.300 -0.026 0.000 1.191 67 P CA 0.374 63.454 63.100 -0.033 0.000 0.771 67 P CB 0.247 31.930 31.700 -0.029 0.000 0.929 68 S N -0.723 114.963 115.700 -0.023 0.000 2.501 68 S HA 0.052 4.522 4.470 -0.000 0.000 0.220 68 S C 1.742 176.330 174.600 -0.020 0.000 0.997 68 S CA 0.142 58.331 58.200 -0.019 0.000 0.919 68 S CB -0.666 62.526 63.200 -0.014 0.000 0.778 68 S HN 0.015 nan 8.310 nan 0.000 0.523 69 K N 1.150 121.535 120.400 -0.024 0.000 2.152 69 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 69 K C 1.427 178.005 176.600 -0.036 0.000 1.048 69 K CA 0.959 57.229 56.287 -0.029 0.000 0.933 69 K CB -0.454 32.027 32.500 -0.032 0.000 0.721 69 K HN 0.416 nan 8.250 nan 0.000 0.447 70 L N 1.597 122.800 121.223 -0.033 0.000 2.749 70 L HA -0.115 4.224 4.340 -0.000 0.000 0.245 70 L C 0.844 177.699 176.870 -0.026 0.000 1.156 70 L CA 0.550 55.372 54.840 -0.031 0.000 0.890 70 L CB -0.502 41.542 42.059 -0.025 0.000 1.036 70 L HN 0.133 nan 8.230 nan 0.000 0.441 71 D N -0.136 120.250 120.400 -0.023 0.000 2.178 71 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 71 D C 1.725 178.014 176.300 -0.017 0.000 0.974 71 D CA 1.033 55.022 54.000 -0.017 0.000 0.841 71 D CB 0.147 40.939 40.800 -0.013 0.000 0.953 71 D HN 0.272 nan 8.370 nan 0.000 0.478 72 S N -0.107 115.580 115.700 -0.021 0.000 3.122 72 S HA 0.455 4.925 4.470 -0.000 0.000 0.249 72 S C 0.709 175.297 174.600 -0.021 0.000 1.334 72 S CA -0.015 58.173 58.200 -0.020 0.000 1.251 72 S CB -0.359 62.825 63.200 -0.026 0.000 1.034 72 S HN 0.295 nan 8.310 nan 0.000 0.478 73 G N 1.163 109.952 108.800 -0.019 0.000 3.448 73 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.685 73 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.685 73 G C -0.166 174.717 174.900 -0.028 0.000 1.151 73 G CA -0.854 44.233 45.100 -0.020 0.000 1.023 73 G HN 0.300 nan 8.290 nan 0.000 0.499 74 K N 0.054 120.435 120.400 -0.032 0.000 2.404 74 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 74 K C 0.852 177.429 176.600 -0.038 0.000 1.023 74 K CA 0.991 57.260 56.287 -0.031 0.000 1.094 74 K CB 0.298 32.783 32.500 -0.026 0.000 0.841 74 K HN 0.791 nan 8.250 nan 0.000 0.523 75 E N 0.561 120.723 120.200 -0.064 0.000 2.234 75 E HA 0.384 4.734 4.350 -0.000 0.000 0.266 75 E C -1.070 175.471 176.600 -0.098 0.000 0.877 75 E CA -0.770 55.568 56.400 -0.103 0.000 0.758 75 E CB 1.435 31.024 29.700 -0.185 0.000 1.170 75 E HN -0.077 nan 8.360 nan 0.000 0.415 76 L N 3.954 125.163 121.223 -0.022 0.000 2.343 76 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 76 L C -0.498 176.458 176.870 0.143 0.000 0.996 76 L CA -0.583 54.269 54.840 0.020 0.000 0.831 76 L CB 0.703 42.746 42.059 -0.026 0.000 1.232 76 L HN 0.836 nan 8.230 nan 0.000 0.413 77 H N 1.686 120.707 119.070 -0.080 0.000 2.987 77 H HA 0.716 5.271 4.556 -0.001 0.000 0.316 77 H C -1.662 173.645 175.328 -0.036 0.000 1.380 77 H CA -1.162 54.888 56.048 0.003 0.000 1.160 77 H CB 1.559 31.350 29.762 0.048 0.000 1.865 77 H HN 0.358 nan 8.280 nan 0.000 0.521 78 I N 1.599 122.117 120.570 -0.087 0.000 2.465 78 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 78 I C -0.875 175.123 176.117 -0.198 0.000 1.014 78 I CA -0.492 60.700 61.300 -0.180 0.000 1.093 78 I CB 1.956 39.915 38.000 -0.068 0.000 1.267 78 I HN 0.573 nan 8.210 nan 0.000 0.431 79 N N 6.475 125.001 118.700 -0.290 0.000 2.321 79 N HA 0.638 5.378 4.740 -0.000 0.000 0.299 79 N C -1.399 173.906 175.510 -0.341 0.000 1.048 79 N CA -0.772 52.107 53.050 -0.285 0.000 0.836 79 N CB 2.214 40.434 38.487 -0.445 0.000 1.269 79 N HN 0.334 nan 8.380 nan 0.000 0.486 80 L N 3.326 124.374 121.223 -0.292 0.000 2.298 80 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 80 L C -0.805 175.869 176.870 -0.327 0.000 1.013 80 L CA -0.557 54.143 54.840 -0.232 0.000 0.824 80 L CB 0.900 42.907 42.059 -0.086 0.000 1.221 80 L HN 0.440 nan 8.230 nan 0.000 0.418 81 I N 4.802 125.165 120.570 -0.345 0.000 2.437 81 I HA 0.357 4.526 4.170 -0.000 0.000 0.279 81 I C -2.404 173.652 176.117 -0.102 0.000 1.028 81 I CA -1.868 59.244 61.300 -0.313 0.000 1.142 81 I CB 1.707 39.423 38.000 -0.474 0.000 1.266 81 I HN 0.305 nan 8.210 nan 0.000 0.461 82 P HA 0.240 nan 4.420 nan 0.000 0.281 82 P C -0.787 176.531 177.300 0.029 0.000 1.249 82 P CA -0.572 62.542 63.100 0.023 0.000 0.810 82 P CB 0.779 32.511 31.700 0.053 0.000 1.008 83 N N 1.724 120.436 118.700 0.020 0.000 2.747 83 N HA 0.063 4.803 4.740 -0.000 0.000 0.262 83 N C 0.275 175.797 175.510 0.020 0.000 1.261 83 N CA -0.208 52.856 53.050 0.022 0.000 0.809 83 N CB 0.866 39.359 38.487 0.012 0.000 1.450 83 N HN 0.099 nan 8.380 nan 0.000 0.560 84 K N 1.220 121.635 120.400 0.025 0.000 2.097 84 K HA -0.147 4.172 4.320 -0.000 0.000 0.206 84 K C 1.466 178.080 176.600 0.023 0.000 1.049 84 K CA 1.685 57.986 56.287 0.023 0.000 0.933 84 K CB 0.283 32.796 32.500 0.022 0.000 0.717 84 K HN 0.418 nan 8.250 nan 0.000 0.442 85 Q N 1.059 120.874 119.800 0.025 0.000 1.948 85 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 85 Q C 1.631 177.650 176.000 0.032 0.000 0.992 85 Q CA 1.924 57.743 55.803 0.027 0.000 0.849 85 Q CB -0.317 28.437 28.738 0.027 0.000 0.918 85 Q HN 0.213 nan 8.270 nan 0.000 0.421 86 D N -0.443 119.976 120.400 0.033 0.000 2.350 86 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 86 D C -0.050 176.280 176.300 0.050 0.000 0.968 86 D CA 0.424 54.450 54.000 0.044 0.000 0.894 86 D CB 0.037 40.856 40.800 0.032 0.000 0.909 86 D HN 0.151 nan 8.370 nan 0.000 0.520 87 R N 0.115 120.633 120.500 0.030 0.000 3.422 87 R HA -0.159 4.181 4.340 -0.000 0.000 0.267 87 R C -0.837 175.461 176.300 -0.003 0.000 1.074 87 R CA 0.991 57.107 56.100 0.026 0.000 0.718 87 R CB -2.292 28.034 30.300 0.044 0.000 1.157 87 R HN 0.376 nan 8.270 nan 0.000 0.440 88 T N -2.156 112.371 114.554 -0.044 0.000 2.863 88 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 88 T C -0.258 174.400 174.700 -0.072 0.000 1.009 88 T CA -1.112 60.915 62.100 -0.121 0.000 0.989 88 T CB 2.337 71.066 68.868 -0.233 0.000 1.004 88 T HN 0.146 nan 8.240 nan 0.000 0.455 89 L N 2.311 123.492 121.223 -0.070 0.000 2.282 89 L HA 0.662 5.002 4.340 -0.000 0.000 0.288 89 L C -0.387 176.445 176.870 -0.063 0.000 1.033 89 L CA 0.132 54.955 54.840 -0.030 0.000 0.807 89 L CB 1.550 43.640 42.059 0.052 0.000 1.209 89 L HN 0.938 nan 8.230 nan 0.000 0.423 90 T N 6.322 120.827 114.554 -0.082 0.000 2.786 90 T HA 0.589 4.939 4.350 -0.000 0.000 0.283 90 T C -0.469 174.153 174.700 -0.131 0.000 0.992 90 T CA -0.098 61.940 62.100 -0.104 0.000 0.954 90 T CB 0.736 69.532 68.868 -0.120 0.000 0.934 90 T HN 0.321 nan 8.240 nan 0.000 0.440 91 I N 3.603 124.114 120.570 -0.098 0.000 2.321 91 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 91 I C -0.318 175.718 176.117 -0.135 0.000 0.998 91 I CA -0.530 60.699 61.300 -0.118 0.000 1.227 91 I CB 1.458 39.418 38.000 -0.067 0.000 1.368 91 I HN 0.290 nan 8.210 nan 0.000 0.466 92 V N 5.557 125.355 119.914 -0.192 0.000 2.540 92 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 92 V C -0.758 175.203 176.094 -0.221 0.000 1.035 92 V CA -0.553 61.635 62.300 -0.187 0.000 0.873 92 V CB 1.904 33.603 31.823 -0.207 0.000 0.992 92 V HN 0.881 nan 8.190 nan 0.000 0.428 93 D N 1.519 121.816 120.400 -0.172 0.000 2.523 93 D HA 0.497 5.137 4.640 -0.000 0.000 0.236 93 D C 0.119 176.354 176.300 -0.108 0.000 1.094 93 D CA -0.363 53.531 54.000 -0.177 0.000 0.942 93 D CB 2.104 42.808 40.800 -0.160 0.000 1.447 93 D HN 0.487 nan 8.370 nan 0.000 0.479 94 T N -1.698 112.820 114.554 -0.060 0.000 3.275 94 T HA 0.542 4.892 4.350 -0.000 0.000 0.265 94 T C 0.923 175.579 174.700 -0.073 0.000 0.978 94 T CA -0.378 61.714 62.100 -0.013 0.000 0.923 94 T CB -0.311 68.621 68.868 0.107 0.000 1.126 94 T HN 0.533 nan 8.240 nan 0.000 0.538 95 G N 1.135 109.863 108.800 -0.120 0.000 2.468 95 G HA2 0.402 4.361 3.960 -0.000 0.000 0.264 95 G HA3 0.402 4.361 3.960 -0.000 0.000 0.264 95 G C 0.811 175.637 174.900 -0.123 0.000 1.460 95 G CA -0.591 44.424 45.100 -0.142 0.000 1.060 95 G HN 0.363 nan 8.290 nan 0.000 0.543 96 I N 0.134 120.630 120.570 -0.123 0.000 2.493 96 I HA 0.188 4.358 4.170 -0.000 0.000 0.254 96 I C 1.487 177.475 176.117 -0.214 0.000 1.160 96 I CA 1.853 63.045 61.300 -0.179 0.000 1.445 96 I CB -0.533 37.400 38.000 -0.112 0.000 1.086 96 I HN 1.016 nan 8.210 nan 0.000 0.433 97 G N 0.212 108.964 108.800 -0.079 0.000 2.829 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.628 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.628 97 G C -0.434 174.559 174.900 0.156 0.000 1.412 97 G CA -0.187 44.920 45.100 0.010 0.000 0.864 97 G HN 0.209 nan 8.290 nan 0.000 0.544 98 M N 0.480 120.161 119.600 0.135 0.000 2.662 98 M HA 0.600 5.079 4.480 -0.000 0.000 0.310 98 M C 0.957 177.320 176.300 0.105 0.000 1.204 98 M CA -0.356 55.009 55.300 0.109 0.000 0.891 98 M CB 2.435 35.021 32.600 -0.024 0.000 1.732 98 M HN 1.039 nan 8.290 nan 0.000 0.467 99 T N -2.362 112.170 114.554 -0.037 0.000 2.816 99 T HA 0.254 4.603 4.350 -0.000 0.000 0.282 99 T C 0.890 175.560 174.700 -0.050 0.000 0.993 99 T CA -0.767 61.313 62.100 -0.034 0.000 0.994 99 T CB 1.039 69.820 68.868 -0.145 0.000 1.025 99 T HN 0.848 nan 8.240 nan 0.000 0.529 100 K N 0.354 120.650 120.400 -0.172 0.000 2.152 100 K HA -0.143 4.176 4.320 -0.000 0.000 0.206 100 K C 2.177 178.625 176.600 -0.254 0.000 1.048 100 K CA 1.394 57.395 56.287 -0.477 0.000 0.933 100 K CB -0.805 31.084 32.500 -1.019 0.000 0.721 100 K HN 0.709 nan 8.250 nan 0.000 0.447 101 A N 1.471 124.188 122.820 -0.172 0.000 1.929 101 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 101 A C 1.605 179.120 177.584 -0.115 0.000 1.176 101 A CA 1.618 53.581 52.037 -0.125 0.000 0.628 101 A CB -0.321 18.626 19.000 -0.088 0.000 0.816 101 A HN 0.401 nan 8.150 nan 0.000 0.444 102 D N 0.215 120.545 120.400 -0.116 0.000 2.117 102 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 102 D C 1.943 178.156 176.300 -0.145 0.000 0.982 102 D CA 0.918 54.849 54.000 -0.115 0.000 0.828 102 D CB -0.319 40.419 40.800 -0.104 0.000 0.967 102 D HN 0.413 nan 8.370 nan 0.000 0.464 103 L N 0.486 121.623 121.223 -0.143 0.000 2.131 103 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 103 L C 2.437 179.242 176.870 -0.108 0.000 1.092 103 L CA 0.629 55.376 54.840 -0.155 0.000 0.759 103 L CB -0.189 41.858 42.059 -0.021 0.000 0.903 103 L HN 0.030 nan 8.230 nan 0.000 0.435 104 I N -0.293 120.207 120.570 -0.117 0.000 2.286 104 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 104 I C 0.692 176.763 176.117 -0.077 0.000 1.104 104 I CA 0.971 62.187 61.300 -0.140 0.000 1.397 104 I CB -0.236 37.564 38.000 -0.333 0.000 1.072 104 I HN 0.231 nan 8.210 nan 0.000 0.417 105 N N 2.604 121.257 118.700 -0.079 0.000 3.115 105 N HA 0.027 4.767 4.740 -0.000 0.000 0.305 105 N C -0.485 174.993 175.510 -0.054 0.000 1.305 105 N CA 0.147 53.173 53.050 -0.040 0.000 1.154 105 N CB -0.450 38.017 38.487 -0.033 0.000 1.454 105 N HN 0.191 nan 8.380 nan 0.000 0.551 106 N N 0.375 119.035 118.700 -0.067 0.000 2.776 106 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 106 N C -0.689 174.710 175.510 -0.185 0.000 1.111 106 N CA 0.414 53.442 53.050 -0.037 0.000 0.711 106 N CB -1.023 37.522 38.487 0.096 0.000 1.065 106 N HN 0.326 nan 8.380 nan 0.000 0.556 107 L N -1.915 119.106 121.223 -0.336 0.000 3.730 107 L HA -0.211 4.129 4.340 -0.000 0.000 0.410 107 L C 1.122 177.812 176.870 -0.300 0.000 1.234 107 L CA 1.124 55.675 54.840 -0.482 0.000 0.911 107 L CB -2.012 39.512 42.059 -0.892 0.000 1.942 107 L HN 0.593 nan 8.230 nan 0.000 0.860 108 G N -1.303 107.386 108.800 -0.185 0.000 2.225 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.267 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.267 108 G C 0.405 175.252 174.900 -0.088 0.000 1.024 108 G CA 1.082 46.112 45.100 -0.118 0.000 0.784 108 G HN 1.044 nan 8.290 nan 0.000 0.507 109 T N -2.346 112.166 114.554 -0.070 0.000 2.937 109 T HA 0.705 5.055 4.350 -0.000 0.000 0.283 109 T C 1.143 175.849 174.700 0.011 0.000 1.012 109 T CA -0.479 61.609 62.100 -0.020 0.000 0.997 109 T CB 1.763 70.643 68.868 0.020 0.000 1.136 109 T HN 1.128 nan 8.240 nan 0.000 0.551 110 I N -1.150 119.438 120.570 0.032 0.000 3.626 110 I HA 0.617 4.786 4.170 -0.000 0.000 0.345 110 I C 1.783 177.938 176.117 0.065 0.000 1.502 110 I CA -1.012 60.312 61.300 0.041 0.000 1.135 110 I CB -0.515 37.504 38.000 0.031 0.000 1.456 110 I HN 0.729 nan 8.210 nan 0.000 0.460 111 A N 2.384 125.257 122.820 0.088 0.000 1.923 111 A HA -0.355 3.965 4.320 -0.000 0.000 0.222 111 A C 2.415 180.038 177.584 0.065 0.000 1.258 111 A CA 2.676 54.777 52.037 0.106 0.000 0.670 111 A CB -0.658 18.432 19.000 0.150 0.000 0.834 111 A HN 0.708 nan 8.150 nan 0.000 0.470 112 K N -0.461 119.974 120.400 0.059 0.000 2.113 112 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 112 K C 2.180 178.801 176.600 0.035 0.000 1.047 112 K CA 2.075 58.387 56.287 0.042 0.000 0.928 112 K CB -0.181 32.346 32.500 0.045 0.000 0.716 112 K HN 0.728 nan 8.250 nan 0.000 0.446 113 S N -1.283 114.445 115.700 0.046 0.000 2.441 113 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 113 S C 2.179 176.823 174.600 0.072 0.000 1.043 113 S CA 0.332 58.561 58.200 0.049 0.000 0.948 113 S CB -0.119 63.109 63.200 0.048 0.000 0.810 113 S HN 0.404 nan 8.310 nan 0.000 0.504 114 G N 1.893 110.749 108.800 0.094 0.000 2.422 114 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 114 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 114 G C 1.415 176.388 174.900 0.121 0.000 1.146 114 G CA 1.525 46.714 45.100 0.149 0.000 0.769 114 G HN 0.545 nan 8.290 nan 0.000 0.547 115 T N 0.312 114.909 114.554 0.072 0.000 2.788 115 T HA -0.074 4.275 4.350 -0.000 0.000 0.268 115 T C 2.190 176.880 174.700 -0.016 0.000 1.044 115 T CA 1.530 63.653 62.100 0.039 0.000 1.139 115 T CB -0.084 68.773 68.868 -0.019 0.000 0.867 115 T HN 0.488 nan 8.240 nan 0.000 0.454 116 K N 1.400 121.795 120.400 -0.008 0.000 2.025 116 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 116 K C 2.539 179.113 176.600 -0.043 0.000 1.049 116 K CA 1.229 57.499 56.287 -0.027 0.000 0.933 116 K CB -0.422 32.076 32.500 -0.002 0.000 0.714 116 K HN 0.229 nan 8.250 nan 0.000 0.438 117 A N 0.953 123.776 122.820 0.005 0.000 1.865 117 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 117 A C 2.093 179.537 177.584 -0.233 0.000 1.191 117 A CA 1.621 53.676 52.037 0.030 0.000 0.623 117 A CB -0.991 18.156 19.000 0.245 0.000 0.826 117 A HN 0.542 nan 8.150 nan 0.000 0.444 118 F N -0.364 119.152 119.950 -0.724 0.000 2.075 118 F HA -0.142 4.384 4.527 -0.000 0.000 0.297 118 F C 2.175 177.588 175.800 -0.645 0.000 1.113 118 F CA 2.031 59.239 58.000 -1.320 0.000 1.218 118 F CB -0.730 37.723 39.000 -0.912 0.000 0.984 118 F HN 0.197 nan 8.300 nan 0.000 0.472 119 M N 0.923 120.271 119.600 -0.420 0.000 2.088 119 M HA -0.268 4.212 4.480 -0.000 0.000 0.256 119 M C 2.186 178.304 176.300 -0.302 0.000 1.071 119 M CA 1.900 56.966 55.300 -0.390 0.000 1.097 119 M CB -0.949 31.517 32.600 -0.223 0.000 1.315 119 M HN 0.270 nan 8.290 nan 0.000 0.406 120 E N -1.135 118.944 120.200 -0.203 0.000 2.085 120 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 120 E C 1.904 178.429 176.600 -0.125 0.000 0.994 120 E CA 1.314 57.640 56.400 -0.124 0.000 0.801 120 E CB -0.245 29.420 29.700 -0.059 0.000 0.743 120 E HN 0.605 nan 8.360 nan 0.000 0.453 121 A N 0.780 123.500 122.820 -0.167 0.000 1.930 121 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 121 A C 2.144 179.654 177.584 -0.124 0.000 1.175 121 A CA 0.900 52.891 52.037 -0.077 0.000 0.627 121 A CB -0.530 18.487 19.000 0.028 0.000 0.815 121 A HN 0.140 nan 8.150 nan 0.000 0.443 122 L N -0.990 120.056 121.223 -0.294 0.000 2.046 122 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 122 L C 3.273 180.046 176.870 -0.161 0.000 1.077 122 L CA 1.703 56.370 54.840 -0.287 0.000 0.747 122 L CB -0.643 41.122 42.059 -0.489 0.000 0.896 122 L HN 0.602 nan 8.230 nan 0.000 0.432 123 Q N -0.198 119.516 119.800 -0.142 0.000 2.435 123 Q HA 0.260 4.599 4.340 -0.000 0.000 0.207 123 Q C 1.515 177.484 176.000 -0.051 0.000 0.956 123 Q CA 0.998 56.748 55.803 -0.089 0.000 0.917 123 Q CB -0.389 28.296 28.738 -0.088 0.000 0.997 123 Q HN 0.544 nan 8.270 nan 0.000 0.497 124 A N -1.181 121.612 122.820 -0.044 0.000 2.965 124 A HA 0.652 4.972 4.320 -0.000 0.000 0.304 124 A C 1.411 178.998 177.584 0.006 0.000 1.214 124 A CA 0.723 52.752 52.037 -0.014 0.000 0.977 124 A CB -0.608 18.387 19.000 -0.008 0.000 1.127 124 A HN 1.418 nan 8.150 nan 0.000 0.572 125 G N 0.175 108.978 108.800 0.006 0.000 3.626 125 G HA2 0.208 4.168 3.960 -0.000 0.000 0.241 125 G HA3 0.208 4.168 3.960 -0.000 0.000 0.241 125 G C 0.918 175.842 174.900 0.040 0.000 1.824 125 G CA 0.148 45.265 45.100 0.028 0.000 1.511 125 G HN 1.992 nan 8.290 nan 0.000 0.600 126 A N 1.629 124.488 122.820 0.065 0.000 2.624 126 A HA 0.336 4.655 4.320 -0.000 0.000 0.224 126 A C 0.575 178.202 177.584 0.072 0.000 1.207 126 A CA 2.036 54.136 52.037 0.106 0.000 1.019 126 A CB -0.347 18.756 19.000 0.172 0.000 0.987 126 A HN 1.835 nan 8.150 nan 0.000 0.487 127 D N 0.074 120.545 120.400 0.118 0.000 2.423 127 D HA 0.420 5.060 4.640 -0.000 0.000 0.235 127 D C 0.634 176.992 176.300 0.096 0.000 1.011 127 D CA -0.732 53.314 54.000 0.076 0.000 0.963 127 D CB 0.747 41.638 40.800 0.152 0.000 1.349 127 D HN 0.246 nan 8.370 nan 0.000 0.508 128 I N 0.778 121.272 120.570 -0.127 0.000 2.399 128 I HA -0.305 3.864 4.170 -0.000 0.000 0.254 128 I C 2.436 178.569 176.117 0.027 0.000 1.146 128 I CA 1.740 62.992 61.300 -0.080 0.000 1.412 128 I CB -0.387 37.283 38.000 -0.550 0.000 1.076 128 I HN 0.529 nan 8.210 nan 0.000 0.432 129 S N 0.567 116.312 115.700 0.075 0.000 2.462 129 S HA -0.196 4.274 4.470 -0.000 0.000 0.243 129 S C 1.771 176.405 174.600 0.057 0.000 1.003 129 S CA 1.144 59.406 58.200 0.102 0.000 0.970 129 S CB -0.469 62.819 63.200 0.147 0.000 0.762 129 S HN 0.526 nan 8.310 nan 0.000 0.510 130 M N 0.115 119.800 119.600 0.141 0.000 2.502 130 M HA 0.337 4.817 4.480 -0.000 0.000 0.243 130 M C 1.865 178.207 176.300 0.071 0.000 1.130 130 M CA 0.072 55.458 55.300 0.143 0.000 1.055 130 M CB -0.336 32.449 32.600 0.309 0.000 1.457 130 M HN 0.317 nan 8.290 nan 0.000 0.488 131 I N 1.272 121.782 120.570 -0.100 0.000 2.121 131 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 131 I C 2.238 178.218 176.117 -0.229 0.000 1.047 131 I CA 2.079 63.063 61.300 -0.527 0.000 1.308 131 I CB -0.284 37.423 38.000 -0.487 0.000 1.015 131 I HN 0.384 nan 8.210 nan 0.000 0.410 132 G N -0.701 107.994 108.800 -0.174 0.000 2.475 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 132 G C 1.449 176.219 174.900 -0.218 0.000 1.125 132 G CA 0.806 45.815 45.100 -0.152 0.000 0.755 132 G HN 0.566 nan 8.290 nan 0.000 0.565 133 Q N -0.915 118.650 119.800 -0.392 0.000 2.437 133 Q HA 0.022 4.362 4.340 -0.000 0.000 0.210 133 Q C 1.058 176.596 176.000 -0.770 0.000 0.972 133 Q CA 0.621 56.054 55.803 -0.617 0.000 0.903 133 Q CB -0.066 28.199 28.738 -0.788 0.000 0.967 133 Q HN 0.676 nan 8.270 nan 0.000 0.486 134 F N -1.962 117.908 119.950 -0.133 0.000 2.682 134 F HA 0.342 4.869 4.527 -0.000 0.000 0.308 134 F C 1.313 177.069 175.800 -0.074 0.000 1.093 134 F CA 0.126 58.070 58.000 -0.093 0.000 1.244 134 F CB 0.730 39.658 39.000 -0.119 0.000 1.052 134 F HN -0.030 nan 8.300 nan 0.000 0.573 135 G N 1.245 110.052 108.800 0.012 0.000 2.198 135 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.260 135 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.260 135 G C 0.418 175.352 174.900 0.057 0.000 1.025 135 G CA 0.557 45.663 45.100 0.009 0.000 0.769 135 G HN 0.661 nan 8.290 nan 0.000 0.507 136 V N -3.010 116.952 119.914 0.080 0.000 2.915 136 V HA 0.696 4.815 4.120 -0.000 0.000 0.364 136 V C 1.802 177.988 176.094 0.153 0.000 1.354 136 V CA 0.880 63.298 62.300 0.197 0.000 1.213 136 V CB 0.096 32.066 31.823 0.244 0.000 1.268 136 V HN 0.738 nan 8.190 nan 0.000 0.557 137 G N 0.622 109.440 108.800 0.030 0.000 2.448 137 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 137 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 137 G C 1.095 176.000 174.900 0.008 0.000 1.127 137 G CA 1.199 46.291 45.100 -0.012 0.000 0.766 137 G HN 0.594 nan 8.290 nan 0.000 0.552 138 F N 1.482 121.308 119.950 -0.207 0.000 2.063 138 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 138 F C 2.350 177.972 175.800 -0.297 0.000 1.109 138 F CA 1.332 59.124 58.000 -0.347 0.000 1.212 138 F CB -0.569 38.061 39.000 -0.617 0.000 0.973 138 F HN 0.254 nan 8.300 nan 0.000 0.480 139 Y N 0.777 120.955 120.300 -0.204 0.000 2.403 139 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 139 Y C 2.954 178.788 175.900 -0.110 0.000 1.143 139 Y CA 1.147 59.105 58.100 -0.237 0.000 1.257 139 Y CB -1.538 36.869 38.460 -0.087 0.000 0.984 139 Y HN 0.276 nan 8.280 nan 0.000 0.550 140 S N 0.357 116.076 115.700 0.032 0.000 2.440 140 S HA -0.310 4.159 4.470 -0.000 0.000 0.240 140 S C 2.258 176.858 174.600 -0.000 0.000 1.014 140 S CA 0.857 59.085 58.200 0.046 0.000 0.980 140 S CB -0.735 62.493 63.200 0.047 0.000 0.775 140 S HN 0.440 nan 8.310 nan 0.000 0.499 141 A N 0.623 123.344 122.820 -0.165 0.000 1.997 141 A HA -0.101 4.219 4.320 -0.000 0.000 0.221 141 A C 1.704 179.049 177.584 -0.399 0.000 1.172 141 A CA 1.545 53.380 52.037 -0.337 0.000 0.645 141 A CB -1.141 17.492 19.000 -0.612 0.000 0.813 141 A HN 0.738 nan 8.150 nan 0.000 0.454 142 Y N -0.407 119.782 120.300 -0.185 0.000 2.465 142 Y HA 0.254 4.804 4.550 -0.000 0.000 0.311 142 Y C 1.501 177.357 175.900 -0.072 0.000 1.204 142 Y CA 0.014 58.048 58.100 -0.109 0.000 1.272 142 Y CB -0.197 38.226 38.460 -0.062 0.000 1.083 142 Y HN 0.207 nan 8.280 nan 0.000 0.508 143 L N -0.949 120.275 121.223 0.002 0.000 2.418 143 L HA -0.059 4.281 4.340 -0.000 0.000 0.218 143 L C 1.673 178.505 176.870 -0.063 0.000 1.125 143 L CA 0.702 55.552 54.840 0.017 0.000 0.835 143 L CB 0.027 42.133 42.059 0.078 0.000 0.953 143 L HN 0.309 nan 8.230 nan 0.000 0.454 144 V N -5.562 114.224 119.914 -0.213 0.000 3.245 144 V HA 0.456 4.575 4.120 -0.000 0.000 0.246 144 V C 0.824 176.781 176.094 -0.229 0.000 1.487 144 V CA 0.006 62.153 62.300 -0.256 0.000 1.154 144 V CB -0.000 31.502 31.823 -0.534 0.000 0.971 144 V HN 0.009 nan 8.190 nan 0.000 0.443 145 A N 1.819 124.449 122.820 -0.315 0.000 2.328 145 A HA 0.608 4.927 4.320 -0.000 0.000 0.284 145 A C 0.872 178.385 177.584 -0.117 0.000 1.160 145 A CA 0.351 52.235 52.037 -0.254 0.000 0.818 145 A CB 0.584 19.335 19.000 -0.415 0.000 1.087 145 A HN 0.722 nan 8.150 nan 0.000 0.504 146 E N 1.545 121.743 120.200 -0.004 0.000 2.478 146 E HA 0.133 4.483 4.350 -0.000 0.000 0.194 146 E C 0.280 176.957 176.600 0.127 0.000 1.045 146 E CA 0.658 57.108 56.400 0.083 0.000 0.868 146 E CB 0.062 29.805 29.700 0.072 0.000 0.885 146 E HN 0.495 nan 8.360 nan 0.000 0.505 147 K N 0.522 120.976 120.400 0.090 0.000 2.571 147 K HA 0.325 4.644 4.320 -0.000 0.000 0.252 147 K C -1.949 174.760 176.600 0.182 0.000 0.956 147 K CA -0.612 55.762 56.287 0.145 0.000 0.822 147 K CB 2.061 34.568 32.500 0.012 0.000 1.286 147 K HN -0.026 nan 8.250 nan 0.000 0.439 148 V N 3.033 123.072 119.914 0.208 0.000 2.409 148 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 148 V C -0.486 175.899 176.094 0.485 0.000 1.020 148 V CA -0.604 61.857 62.300 0.267 0.000 0.848 148 V CB 1.753 33.662 31.823 0.144 0.000 0.990 148 V HN 0.813 nan 8.190 nan 0.000 0.430 149 T N 4.497 119.299 114.554 0.413 0.000 2.770 149 T HA 0.511 4.860 4.350 -0.000 0.000 0.283 149 T C -0.339 174.578 174.700 0.361 0.000 0.988 149 T CA -0.313 62.031 62.100 0.406 0.000 0.957 149 T CB 1.478 70.542 68.868 0.327 0.000 0.930 149 T HN 0.343 nan 8.240 nan 0.000 0.443 150 V N 5.771 125.947 119.914 0.436 0.000 2.328 150 V HA 0.451 4.571 4.120 -0.000 0.000 0.278 150 V C -0.074 176.134 176.094 0.189 0.000 1.021 150 V CA -0.710 61.722 62.300 0.220 0.000 0.838 150 V CB 0.766 32.602 31.823 0.022 0.000 0.999 150 V HN 0.787 nan 8.190 nan 0.000 0.447 151 I N 4.172 124.812 120.570 0.116 0.000 2.359 151 I HA 0.586 4.755 4.170 -0.000 0.000 0.294 151 I C 0.163 176.312 176.117 0.055 0.000 0.987 151 I CA 0.030 61.391 61.300 0.102 0.000 1.225 151 I CB 1.938 39.988 38.000 0.083 0.000 1.366 151 I HN 0.556 nan 8.210 nan 0.000 0.466 152 T N 5.050 119.647 114.554 0.071 0.000 2.993 152 T HA 0.456 4.805 4.350 -0.000 0.000 0.312 152 T C -1.258 173.483 174.700 0.068 0.000 1.115 152 T CA -0.728 61.402 62.100 0.050 0.000 1.027 152 T CB 1.285 70.178 68.868 0.042 0.000 1.116 152 T HN 0.552 nan 8.240 nan 0.000 0.464 153 K N 3.096 123.523 120.400 0.044 0.000 2.463 153 K HA 0.506 4.825 4.320 -0.000 0.000 0.255 153 K C -1.097 175.547 176.600 0.073 0.000 0.942 153 K CA -0.733 55.583 56.287 0.047 0.000 0.814 153 K CB 0.862 33.364 32.500 0.004 0.000 1.122 153 K HN 0.677 nan 8.250 nan 0.000 0.425 154 H N 3.033 122.118 119.070 0.024 0.000 2.559 154 H HA 0.355 4.911 4.556 -0.000 0.000 0.343 154 H C 0.067 175.404 175.328 0.015 0.000 1.209 154 H CA -0.356 55.704 56.048 0.019 0.000 1.287 154 H CB 1.656 31.439 29.762 0.035 0.000 1.650 154 H HN 0.707 nan 8.280 nan 0.000 0.567 155 N N 0.715 119.421 118.700 0.009 0.000 2.244 155 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 155 N C -0.358 175.258 175.510 0.177 0.000 1.016 155 N CA 0.948 54.044 53.050 0.076 0.000 0.866 155 N CB 0.167 38.650 38.487 -0.007 0.000 0.980 155 N HN 0.510 nan 8.380 nan 0.000 0.430 156 D N 0.911 121.518 120.400 0.345 0.000 3.071 156 D HA 0.246 4.886 4.640 -0.000 0.000 0.259 156 D C -0.511 175.857 176.300 0.114 0.000 1.331 156 D CA 0.127 54.230 54.000 0.172 0.000 0.861 156 D CB 0.183 41.054 40.800 0.118 0.000 1.059 156 D HN 0.043 nan 8.370 nan 0.000 0.486 157 D N -0.129 120.343 120.400 0.120 0.000 2.993 157 D HA -0.003 4.637 4.640 -0.000 0.000 0.284 157 D C -0.745 175.581 176.300 0.043 0.000 1.172 157 D CA -0.414 53.661 54.000 0.125 0.000 0.729 157 D CB 1.096 42.017 40.800 0.201 0.000 1.270 157 D HN -0.264 nan 8.370 nan 0.000 0.436 158 E N 0.403 120.566 120.200 -0.061 0.000 2.369 158 E HA 0.182 4.532 4.350 -0.000 0.000 0.255 158 E C -0.002 176.308 176.600 -0.484 0.000 1.172 158 E CA -0.354 55.866 56.400 -0.299 0.000 0.932 158 E CB 0.314 29.772 29.700 -0.403 0.000 1.040 158 E HN 0.330 nan 8.360 nan 0.000 0.454 159 Q N 0.781 120.347 119.800 -0.390 0.000 2.293 159 Q HA 0.139 4.479 4.340 -0.000 0.000 0.263 159 Q C -1.160 174.570 176.000 -0.449 0.000 1.002 159 Q CA 0.019 55.654 55.803 -0.280 0.000 0.910 159 Q CB 0.229 28.890 28.738 -0.128 0.000 1.185 159 Q HN 0.335 nan 8.270 nan 0.000 0.401 160 Y N 1.011 121.350 120.300 0.066 0.000 2.568 160 Y HA 0.690 5.239 4.550 -0.001 0.000 0.327 160 Y C -0.002 175.962 175.900 0.106 0.000 1.163 160 Y CA -0.881 57.271 58.100 0.086 0.000 1.219 160 Y CB 1.744 40.261 38.460 0.096 0.000 1.308 160 Y HN 0.639 nan 8.280 nan 0.000 0.503 161 A N 0.670 123.684 122.820 0.324 0.000 2.374 161 A HA 0.551 4.871 4.320 -0.000 0.000 0.305 161 A C -2.084 175.701 177.584 0.336 0.000 1.053 161 A CA -0.572 51.629 52.037 0.273 0.000 0.726 161 A CB 0.534 19.651 19.000 0.195 0.000 1.229 161 A HN 0.810 nan 8.150 nan 0.000 0.431 162 W N 1.641 123.031 121.300 0.150 0.000 2.606 162 W HA 0.682 5.342 4.660 -0.000 0.000 0.332 162 W C -0.263 176.378 176.519 0.203 0.000 1.052 162 W CA -0.125 57.319 57.345 0.165 0.000 1.223 162 W CB 1.201 30.710 29.460 0.082 0.000 1.383 162 W HN 0.807 nan 8.180 nan 0.000 0.524 163 E N 3.616 123.673 120.200 -0.238 0.000 2.372 163 E HA 0.529 4.878 4.350 -0.000 0.000 0.279 163 E C -1.808 174.517 176.600 -0.458 0.000 0.946 163 E CA -0.628 55.688 56.400 -0.140 0.000 0.769 163 E CB 2.074 31.784 29.700 0.016 0.000 1.230 163 E HN 0.270 nan 8.360 nan 0.000 0.442 164 S N 1.442 117.051 115.700 -0.153 0.000 2.543 164 S HA 0.367 4.837 4.470 -0.000 0.000 0.274 164 S C -1.016 173.766 174.600 0.304 0.000 1.149 164 S CA -0.493 57.738 58.200 0.051 0.000 0.866 164 S CB 1.642 64.934 63.200 0.152 0.000 1.111 164 S HN 0.358 nan 8.310 nan 0.000 0.457 165 S N 2.445 118.289 115.700 0.240 0.000 2.601 165 S HA 0.660 5.130 4.470 -0.000 0.000 0.244 165 S C 0.742 175.475 174.600 0.223 0.000 1.001 165 S CA 0.227 58.586 58.200 0.266 0.000 0.984 165 S CB -0.107 63.175 63.200 0.137 0.000 0.842 165 S HN 1.676 nan 8.310 nan 0.000 0.474 166 A N 1.252 124.178 122.820 0.177 0.000 5.805 166 A HA 0.178 4.497 4.320 -0.000 0.000 0.256 166 A C 1.275 178.932 177.584 0.121 0.000 2.214 166 A CA 0.337 52.389 52.037 0.023 0.000 0.709 166 A CB -1.877 17.000 19.000 -0.204 0.000 1.038 166 A HN 1.803 nan 8.150 nan 0.000 0.350 167 G N -1.821 107.010 108.800 0.052 0.000 2.258 167 G HA2 0.331 4.291 3.960 -0.000 0.000 0.274 167 G HA3 0.331 4.291 3.960 -0.000 0.000 0.274 167 G C 1.327 176.304 174.900 0.129 0.000 1.021 167 G CA 1.230 46.373 45.100 0.072 0.000 0.798 167 G HN 3.184 nan 8.290 nan 0.000 0.507 168 G N -2.550 106.402 108.800 0.254 0.000 2.231 168 G HA2 0.276 4.236 3.960 -0.000 0.000 0.206 168 G HA3 0.276 4.236 3.960 -0.000 0.000 0.206 168 G C 0.404 175.518 174.900 0.357 0.000 0.996 168 G CA 1.129 46.412 45.100 0.305 0.000 0.645 168 G HN 2.621 nan 8.290 nan 0.000 0.498 169 S N -0.359 115.512 115.700 0.284 0.000 2.533 169 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 169 S C -0.604 173.902 174.600 -0.157 0.000 1.143 169 S CA -0.245 57.905 58.200 -0.083 0.000 0.891 169 S CB 2.096 65.236 63.200 -0.100 0.000 1.105 169 S HN 1.639 nan 8.310 nan 0.000 0.468 170 F N -0.232 119.380 119.950 -0.564 0.000 2.712 170 F HA 0.964 5.491 4.527 -0.000 0.000 0.367 170 F C -0.128 175.462 175.800 -0.350 0.000 1.132 170 F CA -0.533 57.107 58.000 -0.600 0.000 1.066 170 F CB 1.212 39.577 39.000 -1.058 0.000 1.416 170 F HN 0.828 nan 8.300 nan 0.000 0.515 171 T N -1.426 112.983 114.554 -0.241 0.000 2.896 171 T HA 0.748 5.097 4.350 -0.000 0.000 0.297 171 T C -1.738 172.969 174.700 0.011 0.000 1.108 171 T CA -0.773 61.257 62.100 -0.116 0.000 1.004 171 T CB 1.582 70.396 68.868 -0.091 0.000 1.159 171 T HN 0.870 nan 8.240 nan 0.000 0.499 172 V N 2.785 122.777 119.914 0.130 0.000 2.568 172 V HA 0.443 4.563 4.120 -0.000 0.000 0.276 172 V C -0.144 176.066 176.094 0.193 0.000 1.002 172 V CA -0.997 61.423 62.300 0.201 0.000 0.879 172 V CB 1.112 33.069 31.823 0.224 0.000 1.040 172 V HN 1.083 nan 8.190 nan 0.000 0.457 173 R N 1.273 121.888 120.500 0.192 0.000 2.540 173 R HA 0.730 5.070 4.340 -0.000 0.000 0.287 173 R C 0.248 176.736 176.300 0.313 0.000 0.980 173 R CA -0.484 55.730 56.100 0.191 0.000 0.966 173 R CB 1.286 31.660 30.300 0.123 0.000 1.106 173 R HN 0.578 nan 8.270 nan 0.000 0.480 174 T N -1.069 113.679 114.554 0.324 0.000 2.930 174 T HA 0.023 4.373 4.350 -0.000 0.000 0.306 174 T C -0.143 174.606 174.700 0.082 0.000 1.045 174 T CA -0.604 61.639 62.100 0.239 0.000 1.134 174 T CB 0.975 69.915 68.868 0.121 0.000 0.961 174 T HN 0.631 nan 8.240 nan 0.000 0.545 175 D N 1.305 121.699 120.400 -0.010 0.000 2.177 175 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 175 D C 0.910 177.198 176.300 -0.020 0.000 1.063 175 D CA -0.568 53.439 54.000 0.012 0.000 0.867 175 D CB 1.396 42.208 40.800 0.019 0.000 1.168 175 D HN 0.716 nan 8.370 nan 0.000 0.445 176 T N 0.289 114.846 114.554 0.005 0.000 3.182 176 T HA 0.414 4.764 4.350 -0.000 0.000 0.277 176 T C 1.169 175.874 174.700 0.008 0.000 1.013 176 T CA -0.278 61.822 62.100 -0.001 0.000 0.900 176 T CB 0.277 69.145 68.868 0.001 0.000 1.098 176 T HN 0.297 nan 8.240 nan 0.000 0.543 177 G N 1.467 110.277 108.800 0.017 0.000 2.313 177 G HA2 0.209 4.169 3.960 -0.000 0.000 0.283 177 G HA3 0.209 4.169 3.960 -0.000 0.000 0.283 177 G C -0.207 174.701 174.900 0.014 0.000 1.476 177 G CA -0.413 44.700 45.100 0.021 0.000 1.054 177 G HN 0.415 nan 8.290 nan 0.000 0.550 178 E N 1.632 121.843 120.200 0.018 0.000 2.129 178 E HA 0.316 4.665 4.350 -0.000 0.000 0.283 178 E C -1.707 174.899 176.600 0.010 0.000 1.080 178 E CA -1.862 54.547 56.400 0.016 0.000 0.867 178 E CB 0.590 30.303 29.700 0.022 0.000 1.056 178 E HN 0.137 nan 8.360 nan 0.000 0.404 179 P HA -0.066 nan 4.420 nan 0.000 0.270 179 P C 0.092 177.394 177.300 0.004 0.000 1.221 179 P CA 0.505 63.603 63.100 -0.003 0.000 0.788 179 P CB 0.448 32.145 31.700 -0.005 0.000 0.904 180 M N -2.025 117.575 119.600 -0.000 0.000 2.241 180 M HA 0.354 4.834 4.480 -0.000 0.000 0.374 180 M C 1.074 177.377 176.300 0.005 0.000 0.922 180 M CA 0.442 55.746 55.300 0.006 0.000 1.031 180 M CB 0.679 33.282 32.600 0.005 0.000 1.864 180 M HN 0.487 nan 8.290 nan 0.000 0.636 181 G N 2.318 111.116 108.800 -0.003 0.000 3.329 181 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.220 181 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.220 181 G C 0.237 175.129 174.900 -0.015 0.000 1.358 181 G CA 0.347 45.443 45.100 -0.006 0.000 0.856 181 G HN 0.602 nan 8.290 nan 0.000 0.551 182 R N -0.136 120.354 120.500 -0.016 0.000 2.979 182 R HA 0.531 4.871 4.340 -0.000 0.000 0.245 182 R C -0.052 176.227 176.300 -0.036 0.000 1.104 182 R CA 0.690 56.769 56.100 -0.035 0.000 1.056 182 R CB 0.579 30.844 30.300 -0.058 0.000 1.265 182 R HN 2.199 nan 8.270 nan 0.000 0.470 183 G N 0.958 109.731 108.800 -0.045 0.000 2.302 183 G HA2 0.105 4.065 3.960 -0.000 0.000 0.264 183 G HA3 0.105 4.065 3.960 -0.000 0.000 0.264 183 G C -1.530 173.342 174.900 -0.046 0.000 1.335 183 G CA -0.293 44.774 45.100 -0.055 0.000 0.982 183 G HN 0.555 nan 8.290 nan 0.000 0.473 184 T N 0.089 114.607 114.554 -0.060 0.000 2.894 184 T HA 0.676 5.026 4.350 -0.000 0.000 0.309 184 T C -1.080 173.582 174.700 -0.063 0.000 1.208 184 T CA -0.601 61.465 62.100 -0.058 0.000 1.016 184 T CB 2.177 70.993 68.868 -0.086 0.000 1.192 184 T HN 0.759 nan 8.240 nan 0.000 0.491 185 K N 1.966 122.341 120.400 -0.042 0.000 2.581 185 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 185 K C -1.896 174.699 176.600 -0.007 0.000 0.966 185 K CA -0.589 55.675 56.287 -0.038 0.000 0.811 185 K CB 1.465 33.950 32.500 -0.025 0.000 1.223 185 K HN 0.396 nan 8.250 nan 0.000 0.438 186 V N 6.360 126.268 119.914 -0.010 0.000 2.326 186 V HA 0.388 4.507 4.120 -0.000 0.000 0.281 186 V C -0.105 175.994 176.094 0.010 0.000 1.015 186 V CA -0.742 61.580 62.300 0.036 0.000 0.823 186 V CB 0.989 32.846 31.823 0.057 0.000 1.009 186 V HN 0.665 nan 8.190 nan 0.000 0.436 187 I N 5.840 126.420 120.570 0.016 0.000 2.325 187 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 187 I C -0.256 175.800 176.117 -0.101 0.000 1.019 187 I CA -0.177 61.075 61.300 -0.079 0.000 1.302 187 I CB 0.985 38.925 38.000 -0.101 0.000 1.401 187 I HN 0.358 nan 8.210 nan 0.000 0.485 188 L N 6.567 127.695 121.223 -0.158 0.000 2.264 188 L HA 0.323 4.662 4.340 -0.000 0.000 0.287 188 L C -0.008 176.738 176.870 -0.206 0.000 1.039 188 L CA -0.564 54.180 54.840 -0.161 0.000 0.829 188 L CB 0.195 42.142 42.059 -0.186 0.000 1.211 188 L HN 0.540 nan 8.230 nan 0.000 0.427 189 H N 5.420 124.457 119.070 -0.055 0.000 3.089 189 H HA 0.201 4.757 4.556 -0.000 0.000 0.262 189 H C 0.032 175.327 175.328 -0.055 0.000 1.160 189 H CA -0.223 55.807 56.048 -0.031 0.000 1.482 189 H CB 0.755 30.516 29.762 -0.001 0.000 1.511 189 H HN 0.437 nan 8.280 nan 0.000 0.483 190 L N 3.145 124.378 121.223 0.017 0.000 2.439 190 L HA 0.079 4.419 4.340 -0.000 0.000 0.269 190 L C 0.987 177.865 176.870 0.013 0.000 1.179 190 L CA -0.171 54.657 54.840 -0.021 0.000 0.828 190 L CB 0.679 42.729 42.059 -0.015 0.000 1.106 190 L HN 0.407 nan 8.230 nan 0.000 0.467 191 K N 1.859 122.259 120.400 -0.000 0.000 2.355 191 K HA -0.043 4.277 4.320 -0.000 0.000 0.270 191 K C 0.861 177.476 176.600 0.026 0.000 1.003 191 K CA -0.025 56.274 56.287 0.020 0.000 0.957 191 K CB 0.816 33.329 32.500 0.021 0.000 0.939 191 K HN 0.548 nan 8.250 nan 0.000 0.482 192 E N 1.618 121.835 120.200 0.028 0.000 2.108 192 E HA -0.275 4.074 4.350 -0.000 0.000 0.203 192 E C 0.702 177.313 176.600 0.019 0.000 1.022 192 E CA 2.332 58.746 56.400 0.025 0.000 0.823 192 E CB 0.110 29.825 29.700 0.025 0.000 0.744 192 E HN 0.639 nan 8.360 nan 0.000 0.456 193 D N -1.299 119.114 120.400 0.021 0.000 2.342 193 D HA -0.045 4.595 4.640 -0.000 0.000 0.221 193 D C 0.806 177.112 176.300 0.010 0.000 1.101 193 D CA 0.104 54.113 54.000 0.015 0.000 0.837 193 D CB 0.346 41.161 40.800 0.025 0.000 0.938 193 D HN 0.021 nan 8.370 nan 0.000 0.508 194 Q N -0.029 119.784 119.800 0.021 0.000 2.172 194 Q HA 0.087 4.427 4.340 -0.000 0.000 0.217 194 Q C 1.065 177.082 176.000 0.028 0.000 0.832 194 Q CA 0.339 56.172 55.803 0.050 0.000 1.010 194 Q CB 0.700 29.495 28.738 0.095 0.000 1.133 194 Q HN 0.521 nan 8.270 nan 0.000 0.489 195 T N -2.317 112.229 114.554 -0.014 0.000 3.155 195 T HA -0.101 4.248 4.350 -0.000 0.000 0.264 195 T C 1.356 176.012 174.700 -0.073 0.000 1.160 195 T CA 0.841 62.931 62.100 -0.015 0.000 1.075 195 T CB -0.030 68.834 68.868 -0.008 0.000 0.921 195 T HN 0.478 nan 8.240 nan 0.000 0.533 196 E N 0.157 120.233 120.200 -0.208 0.000 2.204 196 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 196 E C 0.779 177.206 176.600 -0.288 0.000 0.989 196 E CA 0.846 57.065 56.400 -0.302 0.000 0.824 196 E CB -0.677 28.747 29.700 -0.460 0.000 0.756 196 E HN 0.669 nan 8.360 nan 0.000 0.477 197 Y N 0.902 121.233 120.300 0.052 0.000 2.477 197 Y HA 0.206 4.755 4.550 -0.001 0.000 0.303 197 Y C 1.475 177.417 175.900 0.070 0.000 1.202 197 Y CA 0.219 58.376 58.100 0.095 0.000 1.282 197 Y CB 0.057 38.620 38.460 0.171 0.000 1.071 197 Y HN 0.041 nan 8.280 nan 0.000 0.510 198 L N -0.818 120.472 121.223 0.112 0.000 2.616 198 L HA 0.146 4.485 4.340 -0.000 0.000 0.229 198 L C 0.438 177.337 176.870 0.049 0.000 1.110 198 L CA 0.070 54.955 54.840 0.074 0.000 0.884 198 L CB 0.128 42.214 42.059 0.046 0.000 1.115 198 L HN -0.013 nan 8.230 nan 0.000 0.481 199 E N 1.341 121.558 120.200 0.029 0.000 2.289 199 E HA -0.030 4.320 4.350 -0.000 0.000 0.278 199 E C 0.668 177.289 176.600 0.033 0.000 1.032 199 E CA 0.044 56.453 56.400 0.015 0.000 0.854 199 E CB 1.839 31.530 29.700 -0.015 0.000 1.046 199 E HN 0.222 nan 8.360 nan 0.000 0.409 200 E N 4.315 124.535 120.200 0.033 0.000 2.051 200 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 200 E C 1.520 178.138 176.600 0.031 0.000 0.991 200 E CA 1.032 57.456 56.400 0.039 0.000 0.799 200 E CB 0.104 29.826 29.700 0.038 0.000 0.748 200 E HN 0.350 nan 8.360 nan 0.000 0.449 201 R N 0.234 120.745 120.500 0.018 0.000 2.162 201 R HA -0.256 4.084 4.340 -0.000 0.000 0.245 201 R C 2.591 178.900 176.300 0.016 0.000 1.129 201 R CA 2.667 58.773 56.100 0.010 0.000 0.940 201 R CB -0.376 29.924 30.300 0.000 0.000 0.875 201 R HN 0.103 nan 8.270 nan 0.000 0.437 202 R N 0.304 120.815 120.500 0.019 0.000 2.075 202 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 202 R C 2.034 178.385 176.300 0.084 0.000 1.126 202 R CA 1.579 57.700 56.100 0.035 0.000 0.963 202 R CB -0.317 29.980 30.300 -0.006 0.000 0.858 202 R HN 0.297 nan 8.270 nan 0.000 0.435 203 I N 0.451 121.076 120.570 0.091 0.000 2.202 203 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 203 I C 1.999 178.142 176.117 0.043 0.000 1.091 203 I CA 1.507 62.862 61.300 0.092 0.000 1.368 203 I CB -0.261 37.792 38.000 0.088 0.000 1.058 203 I HN 0.140 nan 8.210 nan 0.000 0.410 204 K N 0.727 121.146 120.400 0.031 0.000 2.032 204 K HA -0.271 4.048 4.320 -0.000 0.000 0.209 204 K C 2.029 178.626 176.600 -0.005 0.000 1.048 204 K CA 1.872 58.164 56.287 0.010 0.000 0.927 204 K CB -0.361 32.144 32.500 0.009 0.000 0.712 204 K HN 0.330 nan 8.250 nan 0.000 0.441 205 E N 1.216 121.416 120.200 0.001 0.000 2.048 205 E HA -0.265 4.084 4.350 -0.000 0.000 0.202 205 E C 2.006 178.594 176.600 -0.020 0.000 1.021 205 E CA 1.785 58.178 56.400 -0.011 0.000 0.825 205 E CB -0.139 29.563 29.700 0.003 0.000 0.756 205 E HN 0.271 nan 8.360 nan 0.000 0.454 206 I N 0.330 120.910 120.570 0.017 0.000 2.286 206 I HA -0.244 3.925 4.170 -0.000 0.000 0.248 206 I C 2.406 178.523 176.117 -0.000 0.000 1.115 206 I CA 0.641 61.959 61.300 0.030 0.000 1.392 206 I CB -0.060 37.979 38.000 0.064 0.000 1.065 206 I HN 0.087 nan 8.210 nan 0.000 0.418 207 V N 0.742 120.643 119.914 -0.022 0.000 2.358 207 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 207 V C 2.492 178.547 176.094 -0.065 0.000 1.047 207 V CA 1.739 64.016 62.300 -0.038 0.000 1.035 207 V CB -0.705 31.097 31.823 -0.036 0.000 0.658 207 V HN 0.409 nan 8.190 nan 0.000 0.452 208 K N 0.520 120.875 120.400 -0.075 0.000 2.148 208 K HA -0.227 4.092 4.320 -0.000 0.000 0.204 208 K C 2.229 178.742 176.600 -0.145 0.000 1.050 208 K CA 1.704 57.926 56.287 -0.108 0.000 0.942 208 K CB -0.010 32.438 32.500 -0.086 0.000 0.724 208 K HN 0.414 nan 8.250 nan 0.000 0.446 209 K N -0.679 119.625 120.400 -0.160 0.000 2.062 209 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 209 K C 1.521 177.935 176.600 -0.309 0.000 1.051 209 K CA 1.402 57.524 56.287 -0.275 0.000 0.941 209 K CB 0.098 32.363 32.500 -0.392 0.000 0.719 209 K HN 0.206 nan 8.250 nan 0.000 0.440 210 H N -1.909 117.119 119.070 -0.070 0.000 3.255 210 H HA 0.334 4.890 4.556 0.000 0.000 0.256 210 H C 0.108 175.397 175.328 -0.065 0.000 1.049 210 H CA 0.195 56.208 56.048 -0.059 0.000 1.202 210 H CB 1.327 31.048 29.762 -0.069 0.000 1.497 210 H HN 0.017 nan 8.280 nan 0.000 0.503 211 S N 1.907 117.622 115.700 0.024 0.000 2.902 211 S HA -0.000 4.470 4.470 -0.000 0.000 0.250 211 S C 1.739 176.286 174.600 -0.088 0.000 1.046 211 S CA -0.347 57.844 58.200 -0.014 0.000 1.069 211 S CB 0.817 64.004 63.200 -0.021 0.000 0.967 211 S HN 0.362 nan 8.310 nan 0.000 0.530 212 Q N 0.690 120.366 119.800 -0.206 0.000 2.291 212 Q HA 0.007 4.346 4.340 -0.000 0.000 0.205 212 Q C -0.039 175.643 176.000 -0.530 0.000 0.970 212 Q CA 1.433 56.983 55.803 -0.420 0.000 0.876 212 Q CB -0.531 27.848 28.738 -0.599 0.000 0.935 212 Q HN 0.550 nan 8.270 nan 0.000 0.455 213 F N 1.471 121.415 119.950 -0.010 0.000 2.925 213 F HA 0.354 4.879 4.527 -0.003 0.000 0.302 213 F C -0.040 175.742 175.800 -0.029 0.000 1.189 213 F CA -1.179 56.807 58.000 -0.022 0.000 1.346 213 F CB 0.430 39.417 39.000 -0.023 0.000 0.954 213 F HN -0.113 nan 8.300 nan 0.000 0.506 214 I N 0.760 121.378 120.570 0.081 0.000 2.301 214 I HA 0.186 4.355 4.170 -0.000 0.000 0.292 214 I C 1.565 177.683 176.117 0.000 0.000 1.046 214 I CA -0.405 60.931 61.300 0.059 0.000 1.282 214 I CB 0.560 38.601 38.000 0.069 0.000 1.409 214 I HN 0.303 nan 8.210 nan 0.000 0.484 215 G N 6.529 115.257 108.800 -0.120 0.000 3.135 215 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.208 215 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.208 215 G C -0.015 174.552 174.900 -0.554 0.000 1.212 215 G CA 0.330 45.243 45.100 -0.311 0.000 0.928 215 G HN 0.485 nan 8.290 nan 0.000 0.500 216 Y N -1.206 119.118 120.300 0.039 0.000 2.545 216 Y HA 0.462 5.012 4.550 0.000 0.000 0.348 216 Y C -2.219 173.711 175.900 0.050 0.000 1.002 216 Y CA -2.983 55.146 58.100 0.048 0.000 1.039 216 Y CB 1.465 39.956 38.460 0.053 0.000 1.271 216 Y HN -0.143 nan 8.280 nan 0.000 0.467 217 P HA 0.236 nan 4.420 nan 0.000 0.268 217 P C -0.857 176.530 177.300 0.145 0.000 1.205 217 P CA 0.195 63.386 63.100 0.151 0.000 0.771 217 P CB 0.634 32.427 31.700 0.156 0.000 0.858 218 I N 1.823 122.450 120.570 0.095 0.000 2.411 218 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 218 I C -0.163 176.002 176.117 0.079 0.000 1.012 218 I CA -0.303 61.036 61.300 0.065 0.000 1.119 218 I CB 1.609 39.627 38.000 0.031 0.000 1.261 218 I HN 0.129 nan 8.210 nan 0.000 0.448 219 T N 7.025 121.645 114.554 0.110 0.000 2.801 219 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 219 T C -0.292 174.558 174.700 0.251 0.000 1.020 219 T CA -0.343 61.877 62.100 0.200 0.000 0.948 219 T CB 0.855 69.909 68.868 0.309 0.000 0.962 219 T HN 0.257 nan 8.240 nan 0.000 0.465 220 L N 5.857 127.193 121.223 0.188 0.000 2.312 220 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 220 L C -0.650 176.405 176.870 0.308 0.000 1.091 220 L CA -0.531 54.419 54.840 0.183 0.000 0.846 220 L CB -0.934 41.183 42.059 0.096 0.000 1.219 220 L HN 0.345 nan 8.230 nan 0.000 0.439 221 F N 4.099 124.052 119.950 0.006 0.000 2.589 221 F HA 0.204 4.730 4.527 -0.001 0.000 0.352 221 F C 0.758 176.564 175.800 0.010 0.000 1.168 221 F CA -0.083 57.922 58.000 0.008 0.000 1.353 221 F CB 0.338 39.341 39.000 0.006 0.000 1.116 221 F HN 0.179 nan 8.300 nan 0.000 0.608 222 V N 1.832 121.846 119.914 0.167 0.000 2.680 222 V HA 0.292 4.411 4.120 -0.000 0.000 0.309 222 V C -0.335 175.806 176.094 0.079 0.000 1.052 222 V CA -1.034 61.320 62.300 0.090 0.000 0.908 222 V CB 1.985 33.829 31.823 0.036 0.000 1.001 222 V HN 0.651 nan 8.190 nan 0.000 0.431 223 E N 2.716 122.955 120.200 0.065 0.000 2.249 223 E HA 0.719 5.069 4.350 -0.000 0.000 0.280 223 E C -0.107 176.513 176.600 0.033 0.000 1.016 223 E CA -0.024 56.409 56.400 0.056 0.000 0.830 223 E CB 1.331 31.062 29.700 0.051 0.000 1.081 223 E HN 0.842 nan 8.360 nan 0.000 0.395 224 K N 0.000 120.416 120.400 0.027 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 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