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 1tjt_1_A DATA FIRST_RESID 42 DATA SEQUENCE AWEKQQRKTF TAWCNSHLRK AGTQIENIEE DFRNGLKLML LLEVISGERL DATA SEQUENCE PRPDKGKMRF HKIANVNKAL DFIASKGVKL VSIGAEEIVD GNLKMTLGMI DATA SEQUENCE WTIILRFAIQ DISVEETSAK EGLLLWCQRK TAPYRNVNVQ NFHTSWKDGL DATA SEQUENCE ALCALIHRHR PDLIDYAKLR KDDPIGNLNT AFEVAEKYLD IPKMLDAEDI DATA SEQUENCE VNTPKPDEKA IMTYVSCFYH AFAG 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 42 A HA 0.000 nan 4.320 nan 0.000 0.244 42 A C 0.000 177.517 177.584 -0.112 0.000 1.274 42 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 42 A CB 0.000 19.015 19.000 0.026 0.000 0.831 43 W N 1.273 122.524 121.300 -0.082 0.000 2.342 43 W HA -0.098 4.565 4.660 0.005 0.000 0.297 43 W C 1.118 177.547 176.519 -0.149 0.000 1.213 43 W CA 1.574 58.849 57.345 -0.118 0.000 1.251 43 W CB -1.011 28.376 29.460 -0.120 0.000 1.136 43 W HN 0.564 nan 8.180 nan 0.000 0.526 44 E N 1.235 120.662 120.200 -1.288 0.000 2.058 44 E HA -0.268 4.085 4.350 0.005 0.000 0.194 44 E C 2.369 178.639 176.600 -0.551 0.000 0.997 44 E CA 2.090 57.781 56.400 -1.182 0.000 0.801 44 E CB -0.281 28.681 29.700 -1.230 0.000 0.746 44 E HN 0.244 nan 8.360 nan 0.000 0.450 45 K N -0.127 120.034 120.400 -0.398 0.000 2.097 45 K HA -0.193 4.130 4.320 0.005 0.000 0.205 45 K C 2.191 178.670 176.600 -0.202 0.000 1.050 45 K CA 1.336 57.476 56.287 -0.244 0.000 0.938 45 K CB 0.139 32.532 32.500 -0.178 0.000 0.718 45 K HN 0.058 nan 8.250 nan 0.000 0.442 46 Q N 0.668 120.353 119.800 -0.191 0.000 1.990 46 Q HA -0.201 4.142 4.340 0.005 0.000 0.200 46 Q C 2.118 177.981 176.000 -0.229 0.000 0.980 46 Q CA 1.498 57.209 55.803 -0.153 0.000 0.832 46 Q CB -0.594 28.087 28.738 -0.095 0.000 0.897 46 Q HN 0.466 nan 8.270 nan 0.000 0.427 47 Q N 0.468 120.068 119.800 -0.334 0.000 2.152 47 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 47 Q C 2.240 177.843 176.000 -0.663 0.000 0.985 47 Q CA 1.474 56.864 55.803 -0.689 0.000 0.863 47 Q CB -0.049 28.267 28.738 -0.705 0.000 0.904 47 Q HN 0.260 nan 8.270 nan 0.000 0.422 48 R N 0.635 120.930 120.500 -0.342 0.000 2.075 48 R HA -0.150 4.193 4.340 0.005 0.000 0.232 48 R C 2.189 178.460 176.300 -0.049 0.000 1.126 48 R CA 1.639 57.651 56.100 -0.146 0.000 0.963 48 R CB -0.032 30.192 30.300 -0.127 0.000 0.858 48 R HN 0.009 nan 8.270 nan 0.000 0.435 49 K N -0.554 119.796 120.400 -0.083 0.000 2.025 49 K HA -0.096 4.226 4.320 0.005 0.000 0.207 49 K C 1.751 178.367 176.600 0.027 0.000 1.049 49 K CA 1.990 58.257 56.287 -0.032 0.000 0.933 49 K CB -0.069 32.392 32.500 -0.065 0.000 0.714 49 K HN 0.171 nan 8.250 nan 0.000 0.438 50 T N 1.166 115.723 114.554 0.005 0.000 2.674 50 T HA -0.117 4.236 4.350 0.005 0.000 0.265 50 T C 1.611 176.547 174.700 0.394 0.000 1.039 50 T CA 1.339 63.516 62.100 0.128 0.000 1.150 50 T CB -0.309 68.612 68.868 0.089 0.000 0.864 50 T HN 0.105 nan 8.240 nan 0.000 0.427 51 F N 2.043 122.084 119.950 0.151 0.000 2.126 51 F HA -0.090 4.440 4.527 0.005 0.000 0.299 51 F C 2.830 178.816 175.800 0.310 0.000 1.096 51 F CA 0.680 58.824 58.000 0.239 0.000 1.255 51 F CB -1.894 37.224 39.000 0.196 0.000 0.997 51 F HN 0.160 nan 8.300 nan 0.000 0.479 52 T N 0.316 115.107 114.554 0.394 0.000 2.674 52 T HA -0.164 4.188 4.350 0.005 0.000 0.265 52 T C 2.310 177.146 174.700 0.226 0.000 1.039 52 T CA 1.581 63.837 62.100 0.260 0.000 1.150 52 T CB -0.732 68.211 68.868 0.124 0.000 0.864 52 T HN 0.253 nan 8.240 nan 0.000 0.427 53 A N 0.392 123.331 122.820 0.198 0.000 1.908 53 A HA -0.141 4.182 4.320 0.005 0.000 0.218 53 A C 2.065 179.767 177.584 0.197 0.000 1.181 53 A CA 1.736 53.861 52.037 0.145 0.000 0.627 53 A CB -1.190 17.874 19.000 0.108 0.000 0.818 53 A HN 0.722 nan 8.150 nan 0.000 0.445 54 W N 0.090 121.477 121.300 0.145 0.000 2.355 54 W HA -0.229 4.433 4.660 0.004 0.000 0.309 54 W C 2.374 178.995 176.519 0.170 0.000 1.206 54 W CA 1.931 59.368 57.345 0.154 0.000 1.284 54 W CB -0.674 28.908 29.460 0.203 0.000 1.145 54 W HN 0.356 nan 8.180 nan 0.000 0.502 55 C N 0.439 119.988 119.300 0.415 0.000 2.413 55 C HA -0.219 4.244 4.460 0.005 0.000 0.276 55 C C 2.389 177.393 174.990 0.023 0.000 1.248 55 C CA 1.797 60.958 59.018 0.237 0.000 1.742 55 C CB -1.744 26.285 27.740 0.482 0.000 2.017 55 C HN 0.461 nan 8.230 nan 0.000 0.481 56 N N 0.862 119.583 118.700 0.034 0.000 2.166 56 N HA -0.139 4.604 4.740 0.005 0.000 0.186 56 N C 1.787 177.223 175.510 -0.122 0.000 1.019 56 N CA 1.501 54.532 53.050 -0.031 0.000 0.856 56 N CB -0.128 38.351 38.487 -0.014 0.000 0.993 56 N HN 0.635 nan 8.380 nan 0.000 0.426 57 S N -0.319 115.253 115.700 -0.213 0.000 2.507 57 S HA -0.105 4.368 4.470 0.005 0.000 0.235 57 S C 1.363 175.667 174.600 -0.493 0.000 0.988 57 S CA 0.783 58.779 58.200 -0.340 0.000 0.944 57 S CB -0.186 62.770 63.200 -0.406 0.000 0.762 57 S HN 0.400 nan 8.310 nan 0.000 0.526 58 H N 0.650 119.503 119.070 -0.362 0.000 2.422 58 H HA 0.357 4.916 4.556 0.004 0.000 0.303 58 H C 2.033 177.227 175.328 -0.223 0.000 1.033 58 H CA 0.829 56.663 56.048 -0.357 0.000 1.335 58 H CB -0.271 29.162 29.762 -0.548 0.000 1.458 58 H HN 0.321 nan 8.280 nan 0.000 0.556 59 L N 1.548 122.741 121.223 -0.049 0.000 2.127 59 L HA -0.186 4.157 4.340 0.005 0.000 0.211 59 L C 2.692 179.531 176.870 -0.052 0.000 1.089 59 L CA 1.234 56.053 54.840 -0.035 0.000 0.757 59 L CB -0.300 41.760 42.059 0.001 0.000 0.899 59 L HN 0.290 nan 8.230 nan 0.000 0.434 60 R N 0.639 121.094 120.500 -0.074 0.000 2.200 60 R HA -0.182 4.161 4.340 0.005 0.000 0.234 60 R C 1.796 178.056 176.300 -0.068 0.000 1.127 60 R CA 1.189 57.246 56.100 -0.072 0.000 0.989 60 R CB -0.481 29.766 30.300 -0.088 0.000 0.869 60 R HN 0.347 nan 8.270 nan 0.000 0.459 61 K N 0.625 120.982 120.400 -0.073 0.000 2.288 61 K HA 0.042 4.365 4.320 0.005 0.000 0.201 61 K C 1.521 178.090 176.600 -0.053 0.000 1.048 61 K CA 1.068 57.318 56.287 -0.063 0.000 0.956 61 K CB 0.200 32.663 32.500 -0.061 0.000 0.746 61 K HN 0.297 nan 8.250 nan 0.000 0.461 62 A N 0.612 123.401 122.820 -0.051 0.000 2.423 62 A HA 0.318 4.641 4.320 0.005 0.000 0.246 62 A C 1.103 178.662 177.584 -0.041 0.000 1.278 62 A CA 0.372 52.381 52.037 -0.047 0.000 0.903 62 A CB -0.160 18.810 19.000 -0.049 0.000 0.997 62 A HN 0.329 nan 8.150 nan 0.000 0.510 63 G N -0.937 107.837 108.800 -0.042 0.000 2.179 63 G HA2 -0.203 3.760 3.960 0.005 0.000 0.257 63 G HA3 -0.203 3.760 3.960 0.005 0.000 0.257 63 G C 0.334 175.212 174.900 -0.037 0.000 1.010 63 G CA 0.912 45.989 45.100 -0.039 0.000 0.736 63 G HN 1.069 nan 8.290 nan 0.000 0.513 64 T N -1.582 112.950 114.554 -0.037 0.000 2.804 64 T HA 0.728 5.081 4.350 0.005 0.000 0.290 64 T C -1.006 173.670 174.700 -0.039 0.000 1.099 64 T CA -0.271 61.807 62.100 -0.036 0.000 1.011 64 T CB 1.894 70.745 68.868 -0.029 0.000 1.291 64 T HN 0.241 nan 8.240 nan 0.000 0.523 65 Q N 0.338 120.111 119.800 -0.045 0.000 2.648 65 Q HA 0.549 4.892 4.340 0.005 0.000 0.300 65 Q C -1.082 174.870 176.000 -0.080 0.000 0.954 65 Q CA -0.666 55.106 55.803 -0.052 0.000 0.757 65 Q CB 2.096 30.803 28.738 -0.050 0.000 1.482 65 Q HN 0.867 nan 8.270 nan 0.000 0.437 66 I N -3.271 117.236 120.570 -0.105 0.000 2.740 66 I HA 0.544 4.717 4.170 0.005 0.000 0.303 66 I C 0.631 176.672 176.117 -0.126 0.000 1.044 66 I CA -0.667 60.526 61.300 -0.178 0.000 1.064 66 I CB 2.611 40.394 38.000 -0.361 0.000 1.249 66 I HN 0.695 nan 8.210 nan 0.000 0.433 67 E N 3.093 123.217 120.200 -0.126 0.000 2.182 67 E HA 0.201 4.553 4.350 0.005 0.000 0.195 67 E C -0.054 176.495 176.600 -0.085 0.000 0.933 67 E CA -0.085 56.263 56.400 -0.086 0.000 0.940 67 E CB 0.523 30.181 29.700 -0.071 0.000 0.945 67 E HN 0.809 nan 8.360 nan 0.000 0.477 68 N N 1.387 120.027 118.700 -0.100 0.000 2.469 68 N HA 0.216 4.959 4.740 0.005 0.000 0.253 68 N C 0.369 175.813 175.510 -0.110 0.000 0.970 68 N CA -0.165 52.836 53.050 -0.081 0.000 0.940 68 N CB 1.827 40.276 38.487 -0.062 0.000 1.128 68 N HN 0.113 nan 8.380 nan 0.000 0.503 69 I N 1.968 122.493 120.570 -0.075 0.000 2.423 69 I HA -0.243 3.929 4.170 0.005 0.000 0.254 69 I C 2.036 178.163 176.117 0.017 0.000 1.151 69 I CA 1.300 62.570 61.300 -0.050 0.000 1.421 69 I CB 0.194 38.258 38.000 0.108 0.000 1.079 69 I HN 0.634 nan 8.210 nan 0.000 0.431 70 E N 0.517 120.724 120.200 0.012 0.000 2.494 70 E HA -0.124 4.228 4.350 0.005 0.000 0.193 70 E C 0.865 177.474 176.600 0.014 0.000 1.074 70 E CA 0.580 56.999 56.400 0.032 0.000 0.867 70 E CB 0.090 29.797 29.700 0.013 0.000 0.924 70 E HN 0.641 nan 8.360 nan 0.000 0.502 71 E N 0.285 120.471 120.200 -0.024 0.000 2.713 71 E HA 0.020 4.372 4.350 0.005 0.000 0.201 71 E C 0.732 177.300 176.600 -0.054 0.000 0.935 71 E CA 0.028 56.410 56.400 -0.031 0.000 1.273 71 E CB 0.127 29.799 29.700 -0.048 0.000 1.221 71 E HN 0.081 nan 8.360 nan 0.000 0.547 72 D N 0.366 120.674 120.400 -0.154 0.000 2.392 72 D HA -0.072 4.571 4.640 0.005 0.000 0.228 72 D C 0.546 176.695 176.300 -0.252 0.000 1.003 72 D CA 0.824 54.675 54.000 -0.248 0.000 0.917 72 D CB 0.062 40.633 40.800 -0.383 0.000 0.890 72 D HN 0.103 nan 8.370 nan 0.000 0.532 73 F N -0.373 119.590 119.950 0.022 0.000 2.746 73 F HA 0.263 4.793 4.527 0.005 0.000 0.320 73 F C 1.932 177.744 175.800 0.020 0.000 1.097 73 F CA -0.695 57.319 58.000 0.024 0.000 1.195 73 F CB 0.117 39.143 39.000 0.043 0.000 1.056 73 F HN -0.213 nan 8.300 nan 0.000 0.562 74 R N 0.951 121.552 120.500 0.169 0.000 2.105 74 R HA -0.184 4.159 4.340 0.005 0.000 0.239 74 R C 1.546 177.895 176.300 0.082 0.000 1.135 74 R CA 1.824 57.986 56.100 0.103 0.000 0.967 74 R CB -0.343 29.990 30.300 0.055 0.000 0.861 74 R HN 0.326 nan 8.270 nan 0.000 0.442 75 N N -0.848 117.897 118.700 0.076 0.000 2.398 75 N HA 0.032 4.775 4.740 0.005 0.000 0.188 75 N C 1.022 176.573 175.510 0.068 0.000 1.122 75 N CA 0.856 53.939 53.050 0.054 0.000 0.866 75 N CB 0.474 38.978 38.487 0.029 0.000 0.970 75 N HN 0.236 nan 8.380 nan 0.000 0.462 76 G N 0.403 109.266 108.800 0.104 0.000 2.228 76 G HA2 -0.365 3.598 3.960 0.005 0.000 0.270 76 G HA3 -0.365 3.598 3.960 0.005 0.000 0.270 76 G C 0.820 175.760 174.900 0.067 0.000 0.976 76 G CA 0.858 46.008 45.100 0.083 0.000 0.636 76 G HN 0.384 nan 8.290 nan 0.000 0.542 77 L N -0.306 120.960 121.223 0.073 0.000 1.976 77 L HA -0.050 4.293 4.340 0.005 0.000 0.209 77 L C 2.918 179.826 176.870 0.063 0.000 1.071 77 L CA 2.253 57.119 54.840 0.044 0.000 0.746 77 L CB -0.525 41.550 42.059 0.027 0.000 0.890 77 L HN 0.240 nan 8.230 nan 0.000 0.432 78 K N -0.343 120.145 120.400 0.146 0.000 2.365 78 K HA -0.141 4.181 4.320 0.005 0.000 0.199 78 K C 1.894 178.644 176.600 0.251 0.000 1.045 78 K CA 0.628 57.040 56.287 0.209 0.000 0.962 78 K CB -0.072 32.572 32.500 0.240 0.000 0.759 78 K HN 0.102 nan 8.250 nan 0.000 0.469 79 L N 0.966 122.279 121.223 0.150 0.000 2.072 79 L HA -0.068 4.275 4.340 0.005 0.000 0.205 79 L C 1.972 178.743 176.870 -0.165 0.000 1.079 79 L CA 1.606 56.311 54.840 -0.225 0.000 0.752 79 L CB -0.228 41.672 42.059 -0.264 0.000 0.906 79 L HN 0.125 nan 8.230 nan 0.000 0.436 80 M N -1.569 117.971 119.600 -0.099 0.000 2.132 80 M HA -0.183 4.300 4.480 0.005 0.000 0.263 80 M C 2.179 178.377 176.300 -0.169 0.000 1.065 80 M CA 1.452 56.665 55.300 -0.145 0.000 1.122 80 M CB -0.529 32.007 32.600 -0.106 0.000 1.365 80 M HN 0.299 nan 8.290 nan 0.000 0.411 81 L N 0.747 121.911 121.223 -0.098 0.000 2.042 81 L HA -0.181 4.162 4.340 0.005 0.000 0.210 81 L C 2.277 179.072 176.870 -0.124 0.000 1.076 81 L CA 1.517 56.301 54.840 -0.094 0.000 0.749 81 L CB -0.747 41.291 42.059 -0.035 0.000 0.893 81 L HN 0.226 nan 8.230 nan 0.000 0.432 82 L N -1.080 120.080 121.223 -0.104 0.000 2.046 82 L HA -0.200 4.143 4.340 0.005 0.000 0.208 82 L C 2.265 178.981 176.870 -0.256 0.000 1.077 82 L CA 1.808 56.564 54.840 -0.140 0.000 0.747 82 L CB -0.622 41.382 42.059 -0.091 0.000 0.896 82 L HN 0.256 nan 8.230 nan 0.000 0.432 83 L N -0.710 120.331 121.223 -0.303 0.000 2.093 83 L HA -0.187 4.156 4.340 0.005 0.000 0.208 83 L C 2.523 179.127 176.870 -0.443 0.000 1.085 83 L CA 1.429 56.011 54.840 -0.431 0.000 0.755 83 L CB -0.525 41.289 42.059 -0.408 0.000 0.904 83 L HN 0.358 nan 8.230 nan 0.000 0.435 84 E N -0.629 119.346 120.200 -0.376 0.000 2.106 84 E HA -0.169 4.184 4.350 0.005 0.000 0.192 84 E C 2.296 178.766 176.600 -0.217 0.000 0.984 84 E CA 1.042 57.257 56.400 -0.309 0.000 0.806 84 E CB -0.049 29.501 29.700 -0.250 0.000 0.750 84 E HN 0.239 nan 8.360 nan 0.000 0.458 85 V N 2.337 122.127 119.914 -0.207 0.000 2.255 85 V HA -0.265 3.858 4.120 0.005 0.000 0.247 85 V C 2.446 178.421 176.094 -0.199 0.000 1.051 85 V CA 2.114 64.312 62.300 -0.170 0.000 1.018 85 V CB -0.540 31.193 31.823 -0.150 0.000 0.641 85 V HN 0.378 nan 8.190 nan 0.000 0.445 86 I N -0.416 119.969 120.570 -0.308 0.000 2.761 86 I HA -0.059 4.114 4.170 0.005 0.000 0.261 86 I C 2.252 178.274 176.117 -0.158 0.000 1.198 86 I CA 1.696 62.796 61.300 -0.334 0.000 1.482 86 I CB -0.470 37.241 38.000 -0.483 0.000 1.100 86 I HN 0.383 nan 8.210 nan 0.000 0.445 87 S N 0.546 116.160 115.700 -0.143 0.000 2.483 87 S HA 0.334 4.807 4.470 0.005 0.000 0.221 87 S C 1.826 176.453 174.600 0.047 0.000 1.030 87 S CA 0.420 58.659 58.200 0.065 0.000 0.925 87 S CB 0.086 63.410 63.200 0.208 0.000 0.795 87 S HN 0.763 nan 8.310 nan 0.000 0.511 88 G N 0.919 109.700 108.800 -0.033 0.000 2.148 88 G HA2 -0.231 3.731 3.960 0.005 0.000 0.254 88 G HA3 -0.231 3.731 3.960 0.005 0.000 0.254 88 G C -0.202 174.691 174.900 -0.012 0.000 0.981 88 G CA 0.458 45.543 45.100 -0.024 0.000 0.670 88 G HN 0.631 nan 8.290 nan 0.000 0.528 89 E N -0.564 119.628 120.200 -0.014 0.000 2.259 89 E HA 0.683 5.036 4.350 0.005 0.000 0.257 89 E C -0.026 176.505 176.600 -0.116 0.000 0.998 89 E CA -1.177 55.220 56.400 -0.005 0.000 0.866 89 E CB 0.842 30.625 29.700 0.138 0.000 1.220 89 E HN 0.052 nan 8.360 nan 0.000 0.415 90 R N 1.240 121.684 120.500 -0.093 0.000 2.338 90 R HA 0.395 4.738 4.340 0.005 0.000 0.317 90 R C -0.624 175.566 176.300 -0.184 0.000 0.968 90 R CA -0.833 55.187 56.100 -0.134 0.000 0.849 90 R CB 0.166 30.424 30.300 -0.070 0.000 1.128 90 R HN 0.303 nan 8.270 nan 0.000 0.448 91 L N 3.876 124.932 121.223 -0.279 0.000 2.454 91 L HA 0.475 4.818 4.340 0.005 0.000 0.256 91 L C -1.731 175.064 176.870 -0.125 0.000 1.136 91 L CA -1.785 52.887 54.840 -0.280 0.000 0.804 91 L CB 0.006 41.829 42.059 -0.393 0.000 1.181 91 L HN 0.424 nan 8.230 nan 0.000 0.469 92 P HA 0.105 nan 4.420 nan 0.000 0.269 92 P C -0.954 176.320 177.300 -0.043 0.000 1.217 92 P CA -0.389 62.692 63.100 -0.032 0.000 0.783 92 P CB 0.338 32.036 31.700 -0.003 0.000 0.898 93 R N 1.707 122.191 120.500 -0.027 0.000 2.594 93 R HA 0.297 4.640 4.340 0.005 0.000 0.272 93 R C -2.121 174.168 176.300 -0.018 0.000 1.074 93 R CA -2.268 53.815 56.100 -0.028 0.000 1.105 93 R CB -1.584 28.704 30.300 -0.020 0.000 1.008 93 R HN 0.380 nan 8.270 nan 0.000 0.472 94 P HA 0.080 nan 4.420 nan 0.000 0.272 94 P C -0.740 176.561 177.300 0.001 0.000 1.223 94 P CA -0.179 62.915 63.100 -0.010 0.000 0.784 94 P CB 0.493 32.181 31.700 -0.020 0.000 0.923 95 D N 0.565 120.979 120.400 0.023 0.000 2.256 95 D HA 0.163 4.806 4.640 0.005 0.000 0.250 95 D C 0.153 176.432 176.300 -0.034 0.000 1.093 95 D CA -0.063 53.960 54.000 0.039 0.000 0.882 95 D CB 0.495 41.377 40.800 0.137 0.000 1.185 95 D HN 0.140 nan 8.370 nan 0.000 0.437 96 K N 1.480 121.832 120.400 -0.080 0.000 2.249 96 K HA 0.575 4.898 4.320 0.005 0.000 0.280 96 K C -0.095 176.253 176.600 -0.420 0.000 1.033 96 K CA -0.272 55.918 56.287 -0.162 0.000 0.946 96 K CB 0.570 33.008 32.500 -0.103 0.000 1.005 96 K HN 0.608 nan 8.250 nan 0.000 0.469 97 G N 2.378 110.903 108.800 -0.458 0.000 2.317 97 G HA2 -0.057 3.906 3.960 0.005 0.000 0.445 97 G HA3 -0.057 3.906 3.960 0.005 0.000 0.445 97 G C -0.617 174.058 174.900 -0.374 0.000 1.486 97 G CA -0.445 44.204 45.100 -0.752 0.000 0.991 97 G HN 0.650 nan 8.290 nan 0.000 0.660 98 K N -0.133 120.179 120.400 -0.146 0.000 2.402 98 K HA 0.370 4.692 4.320 0.005 0.000 0.204 98 K C 0.905 177.482 176.600 -0.038 0.000 1.056 98 K CA -0.519 55.736 56.287 -0.053 0.000 1.069 98 K CB 0.355 32.823 32.500 -0.054 0.000 0.888 98 K HN 0.390 nan 8.250 nan 0.000 0.546 99 M N 1.653 121.263 119.600 0.017 0.000 2.207 99 M HA 0.132 4.615 4.480 0.005 0.000 0.311 99 M C 1.565 177.557 176.300 -0.513 0.000 1.127 99 M CA 0.321 55.363 55.300 -0.429 0.000 1.181 99 M CB 0.508 32.374 32.600 -1.223 0.000 1.409 99 M HN 0.143 nan 8.290 nan 0.000 0.461 100 R N 1.315 121.516 120.500 -0.499 0.000 2.096 100 R HA -0.196 4.146 4.340 0.005 0.000 0.240 100 R C 1.966 178.134 176.300 -0.220 0.000 1.139 100 R CA 2.434 58.382 56.100 -0.252 0.000 0.952 100 R CB -0.404 29.828 30.300 -0.114 0.000 0.854 100 R HN 0.665 nan 8.270 nan 0.000 0.436 101 F N -1.268 118.621 119.950 -0.102 0.000 2.269 101 F HA -0.116 4.413 4.527 0.004 0.000 0.301 101 F C 1.967 177.694 175.800 -0.122 0.000 1.082 101 F CA 0.932 58.851 58.000 -0.135 0.000 1.360 101 F CB -0.908 37.974 39.000 -0.196 0.000 1.041 101 F HN 0.052 nan 8.300 nan 0.000 0.512 102 H N 1.412 120.451 119.070 -0.052 0.000 2.389 102 H HA -0.009 4.549 4.556 0.005 0.000 0.299 102 H C 1.911 177.241 175.328 0.004 0.000 1.081 102 H CA 1.533 57.595 56.048 0.022 0.000 1.345 102 H CB -0.271 29.449 29.762 -0.070 0.000 1.393 102 H HN 0.394 nan 8.280 nan 0.000 0.520 103 K N 0.395 120.838 120.400 0.072 0.000 2.057 103 K HA -0.047 4.276 4.320 0.005 0.000 0.206 103 K C 2.350 178.985 176.600 0.058 0.000 1.050 103 K CA 0.898 57.215 56.287 0.051 0.000 0.935 103 K CB 0.021 32.531 32.500 0.017 0.000 0.715 103 K HN 0.147 nan 8.250 nan 0.000 0.439 104 I N 1.244 121.848 120.570 0.057 0.000 2.208 104 I HA -0.303 3.870 4.170 0.005 0.000 0.245 104 I C 2.546 178.704 176.117 0.068 0.000 1.097 104 I CA 1.187 62.524 61.300 0.062 0.000 1.363 104 I CB -0.414 37.628 38.000 0.071 0.000 1.051 104 I HN 0.166 nan 8.210 nan 0.000 0.413 105 A N 0.897 123.770 122.820 0.089 0.000 1.902 105 A HA -0.196 4.127 4.320 0.005 0.000 0.217 105 A C 2.088 179.714 177.584 0.069 0.000 1.181 105 A CA 1.831 53.919 52.037 0.086 0.000 0.623 105 A CB -0.593 18.478 19.000 0.119 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.443 106 N N 0.050 118.793 118.700 0.071 0.000 2.171 106 N HA -0.090 4.653 4.740 0.005 0.000 0.184 106 N C 1.688 177.219 175.510 0.034 0.000 1.021 106 N CA 1.468 54.546 53.050 0.047 0.000 0.854 106 N CB -0.507 38.006 38.487 0.043 0.000 0.994 106 N HN 0.226 nan 8.380 nan 0.000 0.426 107 V N 1.768 121.706 119.914 0.041 0.000 2.490 107 V HA -0.179 3.944 4.120 0.005 0.000 0.250 107 V C 1.752 177.866 176.094 0.032 0.000 1.061 107 V CA 1.346 63.665 62.300 0.032 0.000 1.064 107 V CB -0.625 31.223 31.823 0.041 0.000 0.670 107 V HN 0.376 nan 8.190 nan 0.000 0.461 108 N N -0.549 118.175 118.700 0.041 0.000 2.331 108 N HA -0.126 4.617 4.740 0.005 0.000 0.180 108 N C 1.812 177.351 175.510 0.048 0.000 1.019 108 N CA 0.675 53.751 53.050 0.042 0.000 0.881 108 N CB -0.006 38.507 38.487 0.043 0.000 0.972 108 N HN 0.508 nan 8.380 nan 0.000 0.435 109 K N 0.790 121.215 120.400 0.043 0.000 2.057 109 K HA -0.040 4.282 4.320 0.005 0.000 0.206 109 K C 2.108 178.747 176.600 0.066 0.000 1.050 109 K CA 1.146 57.460 56.287 0.045 0.000 0.935 109 K CB -0.043 32.468 32.500 0.018 0.000 0.715 109 K HN 0.112 nan 8.250 nan 0.000 0.439 110 A N 1.652 124.494 122.820 0.037 0.000 1.855 110 A HA -0.120 4.203 4.320 0.005 0.000 0.215 110 A C 2.170 179.815 177.584 0.102 0.000 1.191 110 A CA 1.192 53.256 52.037 0.046 0.000 0.613 110 A CB -0.792 18.193 19.000 -0.024 0.000 0.829 110 A HN 0.139 nan 8.150 nan 0.000 0.442 111 L N -0.355 120.904 121.223 0.060 0.000 2.043 111 L HA -0.250 4.093 4.340 0.005 0.000 0.212 111 L C 2.164 179.073 176.870 0.066 0.000 1.075 111 L CA 1.702 56.575 54.840 0.054 0.000 0.752 111 L CB -0.817 41.264 42.059 0.036 0.000 0.891 111 L HN 0.351 nan 8.230 nan 0.000 0.432 112 D N -0.411 120.036 120.400 0.078 0.000 2.117 112 D HA -0.201 4.442 4.640 0.005 0.000 0.198 112 D C 1.895 178.252 176.300 0.094 0.000 0.982 112 D CA 1.058 55.100 54.000 0.070 0.000 0.828 112 D CB -0.260 40.581 40.800 0.070 0.000 0.967 112 D HN 0.191 nan 8.370 nan 0.000 0.464 113 F N 1.525 121.480 119.950 0.009 0.000 2.095 113 F HA -0.179 4.351 4.527 0.004 0.000 0.298 113 F C 2.137 177.978 175.800 0.068 0.000 1.104 113 F CA 1.202 59.217 58.000 0.025 0.000 1.232 113 F CB -0.335 38.666 39.000 0.001 0.000 0.987 113 F HN -0.119 nan 8.300 nan 0.000 0.475 114 I N 0.161 120.769 120.570 0.064 0.000 2.179 114 I HA -0.312 3.861 4.170 0.005 0.000 0.242 114 I C 2.713 178.777 176.117 -0.089 0.000 1.088 114 I CA 1.295 62.611 61.300 0.026 0.000 1.357 114 I CB -1.025 37.036 38.000 0.102 0.000 1.051 114 I HN 0.226 nan 8.210 nan 0.000 0.409 115 A N 0.714 123.502 122.820 -0.054 0.000 1.940 115 A HA -0.243 4.080 4.320 0.005 0.000 0.219 115 A C 2.439 179.959 177.584 -0.108 0.000 1.176 115 A CA 2.209 54.205 52.037 -0.068 0.000 0.631 115 A CB -0.880 18.100 19.000 -0.032 0.000 0.814 115 A HN 0.552 nan 8.150 nan 0.000 0.446 116 S N -1.029 114.590 115.700 -0.136 0.000 2.507 116 S HA -0.029 4.444 4.470 0.005 0.000 0.235 116 S C 1.182 175.653 174.600 -0.216 0.000 0.988 116 S CA 0.978 59.084 58.200 -0.156 0.000 0.944 116 S CB -0.101 63.011 63.200 -0.147 0.000 0.762 116 S HN 0.346 nan 8.310 nan 0.000 0.526 117 K N 1.247 121.479 120.400 -0.280 0.000 2.520 117 K HA 0.298 4.620 4.320 0.005 0.000 0.205 117 K C 1.115 177.559 176.600 -0.259 0.000 1.035 117 K CA 0.357 56.455 56.287 -0.316 0.000 1.188 117 K CB -0.410 31.821 32.500 -0.448 0.000 0.894 117 K HN 0.566 nan 8.250 nan 0.000 0.497 118 G N 0.647 109.336 108.800 -0.186 0.000 2.147 118 G HA2 -0.234 3.729 3.960 0.005 0.000 0.244 118 G HA3 -0.234 3.729 3.960 0.005 0.000 0.244 118 G C 0.045 174.855 174.900 -0.149 0.000 1.005 118 G CA 0.188 45.197 45.100 -0.151 0.000 0.713 118 G HN 0.149 nan 8.290 nan 0.000 0.515 119 V N 0.932 120.757 119.914 -0.150 0.000 2.472 119 V HA 0.540 4.662 4.120 0.005 0.000 0.290 119 V C 0.092 176.137 176.094 -0.083 0.000 1.037 119 V CA -0.886 61.337 62.300 -0.129 0.000 0.908 119 V CB 1.848 33.591 31.823 -0.133 0.000 0.985 119 V HN 0.200 nan 8.190 nan 0.000 0.454 120 K N 5.236 125.596 120.400 -0.067 0.000 2.296 120 K HA 0.377 4.700 4.320 0.005 0.000 0.257 120 K C -0.799 175.786 176.600 -0.025 0.000 1.088 120 K CA -0.686 55.577 56.287 -0.040 0.000 0.980 120 K CB 0.886 33.366 32.500 -0.034 0.000 1.430 120 K HN 0.375 nan 8.250 nan 0.000 0.441 121 L N 3.379 124.592 121.223 -0.017 0.000 2.704 121 L HA 0.030 4.372 4.340 0.005 0.000 0.279 121 L C 0.330 177.206 176.870 0.009 0.000 1.147 121 L CA 0.168 55.007 54.840 -0.000 0.000 0.994 121 L CB -0.748 41.315 42.059 0.006 0.000 1.332 121 L HN 0.146 nan 8.230 nan 0.000 0.471 122 V N 3.959 123.883 119.914 0.016 0.000 2.415 122 V HA 0.043 4.166 4.120 0.005 0.000 0.267 122 V C 1.317 177.429 176.094 0.030 0.000 1.042 122 V CA 0.041 62.353 62.300 0.021 0.000 1.000 122 V CB 0.632 32.470 31.823 0.026 0.000 1.015 122 V HN 1.027 nan 8.190 nan 0.000 0.478 123 S N 3.342 119.057 115.700 0.025 0.000 3.402 123 S HA -0.209 4.264 4.470 0.005 0.000 0.329 123 S C 0.266 174.888 174.600 0.037 0.000 1.194 123 S CA 0.733 58.951 58.200 0.030 0.000 0.951 123 S CB -1.155 62.064 63.200 0.032 0.000 0.975 123 S HN 0.653 nan 8.310 nan 0.000 0.574 124 I N 1.914 122.506 120.570 0.036 0.000 2.307 124 I HA 0.461 4.634 4.170 0.005 0.000 0.287 124 I C 0.927 177.066 176.117 0.036 0.000 1.054 124 I CA -0.192 61.133 61.300 0.042 0.000 1.218 124 I CB 1.002 39.029 38.000 0.045 0.000 1.398 124 I HN 0.256 nan 8.210 nan 0.000 0.475 125 G N 3.292 112.115 108.800 0.038 0.000 2.454 125 G HA2 0.520 4.483 3.960 0.005 0.000 0.329 125 G HA3 0.520 4.483 3.960 0.005 0.000 0.329 125 G C 0.737 175.660 174.900 0.038 0.000 1.177 125 G CA -0.267 44.854 45.100 0.035 0.000 0.951 125 G HN 0.671 nan 8.290 nan 0.000 0.485 126 A N 0.221 123.064 122.820 0.037 0.000 1.978 126 A HA -0.090 4.232 4.320 0.005 0.000 0.220 126 A C 1.969 179.579 177.584 0.043 0.000 1.170 126 A CA 2.180 54.242 52.037 0.041 0.000 0.636 126 A CB -0.519 18.505 19.000 0.041 0.000 0.810 126 A HN 0.821 nan 8.150 nan 0.000 0.448 127 E N -0.033 120.191 120.200 0.040 0.000 2.049 127 E HA -0.289 4.064 4.350 0.005 0.000 0.198 127 E C 1.789 178.414 176.600 0.041 0.000 1.007 127 E CA 1.803 58.226 56.400 0.039 0.000 0.809 127 E CB -0.192 29.529 29.700 0.035 0.000 0.749 127 E HN 0.651 nan 8.360 nan 0.000 0.450 128 E N 0.281 120.508 120.200 0.044 0.000 2.118 128 E HA -0.179 4.173 4.350 0.005 0.000 0.195 128 E C 2.010 178.644 176.600 0.057 0.000 0.992 128 E CA 1.282 57.712 56.400 0.049 0.000 0.804 128 E CB -0.062 29.669 29.700 0.052 0.000 0.741 128 E HN 0.392 nan 8.360 nan 0.000 0.458 129 I N 0.141 120.747 120.570 0.060 0.000 2.252 129 I HA -0.176 3.996 4.170 0.005 0.000 0.245 129 I C 2.179 178.339 176.117 0.073 0.000 1.102 129 I CA 0.907 62.252 61.300 0.074 0.000 1.385 129 I CB -1.052 36.988 38.000 0.067 0.000 1.064 129 I HN 0.023 nan 8.210 nan 0.000 0.414 130 V N 1.176 121.124 119.914 0.057 0.000 2.407 130 V HA -0.232 3.891 4.120 0.005 0.000 0.248 130 V C 1.860 177.977 176.094 0.039 0.000 1.055 130 V CA 1.715 64.043 62.300 0.047 0.000 1.049 130 V CB -0.665 31.179 31.823 0.036 0.000 0.662 130 V HN 0.341 nan 8.190 nan 0.000 0.455 131 D N 0.113 120.536 120.400 0.039 0.000 2.363 131 D HA 0.084 4.727 4.640 0.005 0.000 0.220 131 D C 1.789 178.111 176.300 0.035 0.000 0.994 131 D CA 1.093 55.112 54.000 0.032 0.000 0.890 131 D CB 0.062 40.881 40.800 0.031 0.000 0.906 131 D HN 0.543 nan 8.370 nan 0.000 0.530 132 G N 1.847 110.676 108.800 0.049 0.000 2.160 132 G HA2 -0.310 3.653 3.960 0.005 0.000 0.251 132 G HA3 -0.310 3.653 3.960 0.005 0.000 0.251 132 G C 0.250 175.180 174.900 0.051 0.000 1.008 132 G CA 0.054 45.185 45.100 0.053 0.000 0.724 132 G HN 0.391 nan 8.290 nan 0.000 0.514 133 N N 0.170 118.903 118.700 0.055 0.000 2.440 133 N HA 0.160 4.903 4.740 0.005 0.000 0.265 133 N C 1.551 177.100 175.510 0.066 0.000 1.239 133 N CA 0.139 53.221 53.050 0.053 0.000 0.909 133 N CB 0.711 39.232 38.487 0.056 0.000 1.066 133 N HN 0.220 nan 8.380 nan 0.000 0.474 134 L N 6.123 127.374 121.223 0.047 0.000 2.005 134 L HA -0.091 4.251 4.340 0.005 0.000 0.207 134 L C 2.179 179.094 176.870 0.075 0.000 1.072 134 L CA 1.800 56.666 54.840 0.044 0.000 0.744 134 L CB -0.432 41.619 42.059 -0.014 0.000 0.895 134 L HN 0.605 nan 8.230 nan 0.000 0.433 135 K N -1.259 119.190 120.400 0.080 0.000 2.044 135 K HA -0.246 4.077 4.320 0.005 0.000 0.210 135 K C 2.134 178.833 176.600 0.164 0.000 1.049 135 K CA 2.168 58.544 56.287 0.148 0.000 0.927 135 K CB -0.309 32.288 32.500 0.161 0.000 0.713 135 K HN 0.261 nan 8.250 nan 0.000 0.443 136 M N 0.280 119.956 119.600 0.127 0.000 2.175 136 M HA -0.143 4.340 4.480 0.005 0.000 0.264 136 M C 1.977 178.359 176.300 0.136 0.000 1.063 136 M CA 1.575 56.947 55.300 0.121 0.000 1.119 136 M CB 0.028 32.683 32.600 0.091 0.000 1.377 136 M HN 0.081 nan 8.290 nan 0.000 0.415 137 T N 0.534 115.174 114.554 0.143 0.000 2.737 137 T HA -0.099 4.254 4.350 0.005 0.000 0.265 137 T C 1.699 176.536 174.700 0.229 0.000 1.038 137 T CA 1.292 63.495 62.100 0.172 0.000 1.144 137 T CB -0.367 68.614 68.868 0.189 0.000 0.866 137 T HN 0.328 nan 8.240 nan 0.000 0.434 138 L N 0.652 122.034 121.223 0.265 0.000 2.131 138 L HA -0.003 4.340 4.340 0.005 0.000 0.210 138 L C 2.968 180.105 176.870 0.446 0.000 1.092 138 L CA 1.208 56.296 54.840 0.414 0.000 0.759 138 L CB -0.905 41.345 42.059 0.318 0.000 0.903 138 L HN 0.365 nan 8.230 nan 0.000 0.435 139 G N -0.351 108.639 108.800 0.316 0.000 2.418 139 G HA2 -0.307 3.656 3.960 0.005 0.000 0.217 139 G HA3 -0.307 3.656 3.960 0.005 0.000 0.217 139 G C 1.635 176.666 174.900 0.218 0.000 1.158 139 G CA 0.761 46.035 45.100 0.289 0.000 0.771 139 G HN 0.252 nan 8.290 nan 0.000 0.545 140 M N 0.184 119.872 119.600 0.147 0.000 2.086 140 M HA -0.028 4.455 4.480 0.005 0.000 0.261 140 M C 2.311 178.611 176.300 0.000 0.000 1.067 140 M CA 1.442 56.778 55.300 0.060 0.000 1.116 140 M CB -0.171 32.451 32.600 0.037 0.000 1.348 140 M HN 0.096 nan 8.290 nan 0.000 0.407 141 I N -0.186 120.396 120.570 0.019 0.000 2.286 141 I HA -0.323 3.850 4.170 0.005 0.000 0.248 141 I C 2.351 178.267 176.117 -0.335 0.000 1.115 141 I CA 1.441 62.669 61.300 -0.119 0.000 1.392 141 I CB -1.662 36.334 38.000 -0.006 0.000 1.065 141 I HN 0.713 nan 8.210 nan 0.000 0.418 142 W N 2.230 123.263 121.300 -0.446 0.000 2.355 142 W HA -0.243 4.420 4.660 0.005 0.000 0.309 142 W C 2.227 178.562 176.519 -0.306 0.000 1.206 142 W CA 1.765 58.801 57.345 -0.514 0.000 1.284 142 W CB -0.315 29.075 29.460 -0.117 0.000 1.145 142 W HN 0.079 nan 8.180 nan 0.000 0.502 143 T N 2.059 116.423 114.554 -0.317 0.000 2.699 143 T HA -0.251 4.102 4.350 0.005 0.000 0.268 143 T C 1.777 176.256 174.700 -0.368 0.000 1.036 143 T CA 2.167 64.044 62.100 -0.372 0.000 1.147 143 T CB -0.443 68.347 68.868 -0.131 0.000 0.862 143 T HN 0.201 nan 8.240 nan 0.000 0.446 144 I N 0.120 120.538 120.570 -0.253 0.000 2.286 144 I HA -0.067 4.106 4.170 0.005 0.000 0.245 144 I C 2.221 178.205 176.117 -0.222 0.000 1.104 144 I CA 1.068 62.324 61.300 -0.075 0.000 1.397 144 I CB -0.290 37.681 38.000 -0.049 0.000 1.072 144 I HN 0.222 nan 8.210 nan 0.000 0.417 145 I N 0.196 120.386 120.570 -0.633 0.000 2.179 145 I HA -0.302 3.871 4.170 0.005 0.000 0.242 145 I C 2.506 178.188 176.117 -0.725 0.000 1.088 145 I CA 1.185 61.932 61.300 -0.922 0.000 1.357 145 I CB -0.235 37.056 38.000 -1.182 0.000 1.051 145 I HN 0.237 nan 8.210 nan 0.000 0.409 146 L N 1.053 121.665 121.223 -1.018 0.000 2.027 146 L HA -0.191 4.152 4.340 0.005 0.000 0.206 146 L C 2.583 179.137 176.870 -0.527 0.000 1.074 146 L CA 1.846 56.129 54.840 -0.928 0.000 0.745 146 L CB -0.701 40.609 42.059 -1.249 0.000 0.898 146 L HN 0.073 nan 8.230 nan 0.000 0.433 147 R N -0.756 119.463 120.500 -0.468 0.000 2.075 147 R HA -0.106 4.237 4.340 0.005 0.000 0.232 147 R C 1.807 177.787 176.300 -0.533 0.000 1.126 147 R CA 1.914 57.725 56.100 -0.480 0.000 0.963 147 R CB -0.799 29.178 30.300 -0.538 0.000 0.858 147 R HN 0.412 nan 8.270 nan 0.000 0.435 148 F N -1.268 118.571 119.950 -0.186 0.000 2.727 148 F HA 0.394 4.924 4.527 0.005 0.000 0.302 148 F C 1.530 177.293 175.800 -0.062 0.000 1.097 148 F CA 0.466 58.406 58.000 -0.101 0.000 1.330 148 F CB 0.629 39.596 39.000 -0.054 0.000 1.084 148 F HN 0.189 nan 8.300 nan 0.000 0.578 149 A N -1.284 121.571 122.820 0.059 0.000 2.474 149 A HA 0.418 4.741 4.320 0.005 0.000 0.221 149 A C 1.386 179.063 177.584 0.155 0.000 1.298 149 A CA 0.138 52.280 52.037 0.174 0.000 1.008 149 A CB 0.059 19.223 19.000 0.273 0.000 1.217 149 A HN 0.288 nan 8.150 nan 0.000 0.553 150 I N -2.202 118.317 120.570 -0.086 0.000 4.228 150 I HA 0.022 4.194 4.170 0.005 0.000 0.298 150 I C 2.188 178.191 176.117 -0.189 0.000 1.206 150 I CA 0.365 61.562 61.300 -0.171 0.000 1.322 150 I CB 0.209 38.066 38.000 -0.239 0.000 1.411 150 I HN 0.214 nan 8.210 nan 0.000 0.454 151 Q N 1.588 121.264 119.800 -0.208 0.000 2.062 151 Q HA -0.255 4.088 4.340 0.005 0.000 0.209 151 Q C 1.292 177.202 176.000 -0.149 0.000 0.996 151 Q CA 2.098 57.785 55.803 -0.192 0.000 0.859 151 Q CB -0.087 28.504 28.738 -0.244 0.000 0.920 151 Q HN 0.357 nan 8.270 nan 0.000 0.415 152 D N -0.509 119.813 120.400 -0.131 0.000 2.363 152 D HA 0.003 4.646 4.640 0.005 0.000 0.226 152 D C -0.067 176.185 176.300 -0.080 0.000 1.020 152 D CA 0.231 54.178 54.000 -0.087 0.000 0.892 152 D CB -0.073 40.694 40.800 -0.054 0.000 0.900 152 D HN 0.344 nan 8.370 nan 0.000 0.531 153 I N 0.876 121.352 120.570 -0.156 0.000 2.598 153 I HA -0.070 4.102 4.170 0.005 0.000 0.284 153 I C 0.612 176.651 176.117 -0.131 0.000 1.140 153 I CA 0.486 61.631 61.300 -0.258 0.000 1.420 153 I CB 0.546 38.209 38.000 -0.562 0.000 1.387 153 I HN -0.225 nan 8.210 nan 0.000 0.553 154 S N 6.142 121.812 115.700 -0.050 0.000 2.756 154 S HA 0.568 5.040 4.470 0.005 0.000 0.303 154 S C -0.872 173.767 174.600 0.065 0.000 1.135 154 S CA -0.530 57.674 58.200 0.007 0.000 1.066 154 S CB 0.918 64.128 63.200 0.016 0.000 1.008 154 S HN 0.301 nan 8.310 nan 0.000 0.482 155 V N 5.118 125.083 119.914 0.086 0.000 2.443 155 V HA 0.484 4.607 4.120 0.005 0.000 0.293 155 V C -0.145 176.020 176.094 0.119 0.000 1.021 155 V CA -0.685 61.703 62.300 0.147 0.000 0.848 155 V CB 1.262 33.224 31.823 0.232 0.000 0.998 155 V HN 1.056 nan 8.190 nan 0.000 0.424 156 E N 3.652 123.917 120.200 0.108 0.000 2.210 156 E HA -0.249 4.104 4.350 0.005 0.000 0.201 156 E C 0.452 177.090 176.600 0.064 0.000 1.339 156 E CA 0.752 57.202 56.400 0.082 0.000 0.699 156 E CB -0.934 28.818 29.700 0.086 0.000 1.126 156 E HN 0.976 nan 8.360 nan 0.000 0.355 157 E N -2.281 117.952 120.200 0.054 0.000 2.883 157 E HA -0.234 4.119 4.350 0.005 0.000 0.271 157 E C -0.617 176.006 176.600 0.039 0.000 1.049 157 E CA 1.261 57.685 56.400 0.040 0.000 0.817 157 E CB -1.062 28.659 29.700 0.034 0.000 1.407 157 E HN 0.344 nan 8.360 nan 0.000 0.434 158 T N 0.349 114.932 114.554 0.049 0.000 2.841 158 T HA 0.469 4.821 4.350 0.005 0.000 0.285 158 T C -0.111 174.611 174.700 0.037 0.000 0.991 158 T CA -0.212 61.917 62.100 0.048 0.000 0.966 158 T CB 1.684 70.593 68.868 0.068 0.000 0.962 158 T HN 0.217 nan 8.240 nan 0.000 0.438 159 S N 2.377 118.087 115.700 0.017 0.000 2.766 159 S HA 0.921 5.394 4.470 0.005 0.000 0.307 159 S C 0.940 175.527 174.600 -0.021 0.000 1.121 159 S CA -0.153 58.039 58.200 -0.013 0.000 0.980 159 S CB 1.197 64.380 63.200 -0.027 0.000 1.159 159 S HN 1.491 nan 8.310 nan 0.000 0.546 160 A N 1.634 124.414 122.820 -0.067 0.000 5.476 160 A HA -0.366 3.957 4.320 0.005 0.000 0.327 160 A C 1.632 179.190 177.584 -0.043 0.000 1.778 160 A CA 2.051 54.038 52.037 -0.085 0.000 0.721 160 A CB -2.256 16.698 19.000 -0.076 0.000 1.388 160 A HN 1.296 nan 8.150 nan 0.000 0.397 161 K N -0.548 119.849 120.400 -0.005 0.000 2.044 161 K HA -0.263 4.060 4.320 0.005 0.000 0.210 161 K C 1.778 178.515 176.600 0.228 0.000 1.049 161 K CA 2.498 58.834 56.287 0.081 0.000 0.927 161 K CB -0.304 32.266 32.500 0.117 0.000 0.713 161 K HN 0.616 nan 8.250 nan 0.000 0.443 162 E N -0.295 120.003 120.200 0.163 0.000 2.153 162 E HA -0.081 4.271 4.350 0.005 0.000 0.194 162 E C 1.872 178.570 176.600 0.163 0.000 0.988 162 E CA 1.250 57.750 56.400 0.167 0.000 0.811 162 E CB -0.401 29.361 29.700 0.105 0.000 0.746 162 E HN 0.574 nan 8.360 nan 0.000 0.466 163 G N 0.659 109.524 108.800 0.110 0.000 2.404 163 G HA2 -0.233 3.729 3.960 0.005 0.000 0.215 163 G HA3 -0.233 3.729 3.960 0.005 0.000 0.215 163 G C 1.484 176.478 174.900 0.158 0.000 1.174 163 G CA 0.656 45.812 45.100 0.093 0.000 0.780 163 G HN 0.234 nan 8.290 nan 0.000 0.537 164 L N 0.044 121.352 121.223 0.142 0.000 2.083 164 L HA 0.108 4.451 4.340 0.005 0.000 0.209 164 L C 2.522 179.751 176.870 0.599 0.000 1.083 164 L CA 1.293 56.296 54.840 0.272 0.000 0.752 164 L CB -0.514 41.627 42.059 0.137 0.000 0.899 164 L HN 0.194 nan 8.230 nan 0.000 0.433 165 L N -1.114 120.450 121.223 0.567 0.000 1.994 165 L HA -0.177 4.166 4.340 0.005 0.000 0.208 165 L C 2.342 179.336 176.870 0.206 0.000 1.071 165 L CA 1.809 56.799 54.840 0.251 0.000 0.745 165 L CB -0.870 41.218 42.059 0.049 0.000 0.892 165 L HN 0.354 nan 8.230 nan 0.000 0.431 166 L N -1.191 120.159 121.223 0.212 0.000 2.042 166 L HA -0.248 4.094 4.340 0.005 0.000 0.210 166 L C 2.246 179.260 176.870 0.240 0.000 1.076 166 L CA 2.119 57.064 54.840 0.175 0.000 0.749 166 L CB -1.160 40.996 42.059 0.161 0.000 0.893 166 L HN 0.582 nan 8.230 nan 0.000 0.432 167 W N -0.262 121.140 121.300 0.170 0.000 2.335 167 W HA -0.277 4.385 4.660 0.003 0.000 0.311 167 W C 2.670 179.328 176.519 0.231 0.000 1.213 167 W CA 2.321 59.802 57.345 0.227 0.000 1.274 167 W CB -0.782 28.880 29.460 0.336 0.000 1.148 167 W HN 0.241 nan 8.180 nan 0.000 0.498 168 C N 0.349 119.857 119.300 0.347 0.000 2.422 168 C HA -0.210 4.253 4.460 0.005 0.000 0.279 168 C C 2.564 177.525 174.990 -0.049 0.000 1.305 168 C CA 1.561 60.666 59.018 0.146 0.000 1.757 168 C CB -1.313 26.698 27.740 0.451 0.000 1.962 168 C HN 0.481 nan 8.230 nan 0.000 0.499 169 Q N 0.008 119.801 119.800 -0.012 0.000 2.049 169 Q HA -0.096 4.247 4.340 0.005 0.000 0.198 169 Q C 2.564 178.514 176.000 -0.083 0.000 0.971 169 Q CA 0.988 56.755 55.803 -0.060 0.000 0.833 169 Q CB -0.189 28.533 28.738 -0.027 0.000 0.896 169 Q HN 0.538 nan 8.270 nan 0.000 0.434 170 R N 1.022 121.477 120.500 -0.075 0.000 2.083 170 R HA -0.086 4.256 4.340 0.005 0.000 0.237 170 R C 1.993 178.201 176.300 -0.154 0.000 1.137 170 R CA 1.116 57.163 56.100 -0.088 0.000 0.951 170 R CB -0.437 29.832 30.300 -0.052 0.000 0.851 170 R HN 0.161 nan 8.270 nan 0.000 0.434 171 K N 0.144 120.372 120.400 -0.287 0.000 2.097 171 K HA -0.048 4.274 4.320 0.005 0.000 0.206 171 K C 1.884 178.382 176.600 -0.169 0.000 1.049 171 K CA 1.807 57.903 56.287 -0.318 0.000 0.933 171 K CB -0.519 31.652 32.500 -0.548 0.000 0.717 171 K HN 0.430 nan 8.250 nan 0.000 0.442 172 T N -2.023 112.432 114.554 -0.165 0.000 3.107 172 T HA 0.306 4.659 4.350 0.005 0.000 0.249 172 T C 1.890 176.624 174.700 0.058 0.000 1.096 172 T CA 0.520 62.554 62.100 -0.111 0.000 1.012 172 T CB 0.244 68.958 68.868 -0.257 0.000 0.977 172 T HN 0.064 nan 8.240 nan 0.000 0.527 173 A N 3.438 126.255 122.820 -0.005 0.000 1.958 173 A HA -0.024 4.299 4.320 0.005 0.000 0.221 173 A C 0.690 178.264 177.584 -0.018 0.000 1.178 173 A CA 1.436 53.462 52.037 -0.019 0.000 0.642 173 A CB -1.614 17.360 19.000 -0.044 0.000 0.816 173 A HN 0.601 nan 8.150 nan 0.000 0.453 174 P HA -0.016 nan 4.420 nan 0.000 0.236 174 P C -0.639 176.456 177.300 -0.341 0.000 1.177 174 P CA 0.517 63.486 63.100 -0.217 0.000 0.773 174 P CB -0.173 31.321 31.700 -0.344 0.000 0.878 175 Y N 0.401 120.600 120.300 -0.169 0.000 2.477 175 Y HA 0.271 4.823 4.550 0.004 0.000 0.349 175 Y C 1.818 177.668 175.900 -0.084 0.000 0.977 175 Y CA -0.707 57.297 58.100 -0.161 0.000 1.214 175 Y CB 0.343 38.640 38.460 -0.272 0.000 1.124 175 Y HN -0.289 nan 8.280 nan 0.000 0.521 176 R N 1.946 122.466 120.500 0.033 0.000 2.120 176 R HA -0.134 4.209 4.340 0.005 0.000 0.234 176 R C 1.046 177.367 176.300 0.035 0.000 1.123 176 R CA 1.116 57.225 56.100 0.016 0.000 0.975 176 R CB -0.277 30.018 30.300 -0.008 0.000 0.866 176 R HN 0.773 nan 8.270 nan 0.000 0.446 177 N N -0.076 118.675 118.700 0.085 0.000 2.421 177 N HA -0.018 4.725 4.740 0.005 0.000 0.201 177 N C -0.354 175.177 175.510 0.035 0.000 1.198 177 N CA 0.055 53.138 53.050 0.055 0.000 0.838 177 N CB 0.211 38.735 38.487 0.060 0.000 1.011 177 N HN -0.166 nan 8.380 nan 0.000 0.463 178 V N 0.962 120.890 119.914 0.024 0.000 2.656 178 V HA 0.398 4.521 4.120 0.005 0.000 0.307 178 V C -0.841 175.192 176.094 -0.103 0.000 1.051 178 V CA -0.987 61.274 62.300 -0.064 0.000 0.893 178 V CB 1.751 33.518 31.823 -0.093 0.000 0.999 178 V HN 0.284 nan 8.190 nan 0.000 0.426 179 N N 3.252 121.854 118.700 -0.163 0.000 2.685 179 N HA 0.286 5.029 4.740 0.005 0.000 0.252 179 N C -1.302 174.075 175.510 -0.222 0.000 1.261 179 N CA -0.211 52.747 53.050 -0.153 0.000 0.768 179 N CB 1.522 39.949 38.487 -0.101 0.000 1.304 179 N HN 0.330 nan 8.380 nan 0.000 0.536 180 V N 3.542 123.295 119.914 -0.268 0.000 2.405 180 V HA 0.238 4.361 4.120 0.005 0.000 0.264 180 V C 0.667 176.640 176.094 -0.202 0.000 1.048 180 V CA 0.085 62.191 62.300 -0.324 0.000 0.966 180 V CB 1.260 32.868 31.823 -0.358 0.000 1.015 180 V HN 0.614 nan 8.190 nan 0.000 0.477 181 Q N 3.205 122.894 119.800 -0.185 0.000 2.157 181 Q HA 0.229 4.571 4.340 0.005 0.000 0.235 181 Q C -0.002 175.903 176.000 -0.158 0.000 0.803 181 Q CA 0.103 55.826 55.803 -0.134 0.000 0.967 181 Q CB 1.196 29.880 28.738 -0.090 0.000 1.150 181 Q HN 1.022 nan 8.270 nan 0.000 0.482 182 N N -2.122 116.445 118.700 -0.221 0.000 3.179 182 N HA 0.231 4.974 4.740 0.005 0.000 0.250 182 N C -0.994 174.396 175.510 -0.200 0.000 1.507 182 N CA -0.661 52.213 53.050 -0.294 0.000 0.883 182 N CB -0.248 37.888 38.487 -0.586 0.000 1.435 182 N HN -0.205 nan 8.380 nan 0.000 0.532 183 F N 0.184 120.131 119.950 -0.004 0.000 2.837 183 F HA 0.383 4.912 4.527 0.004 0.000 0.298 183 F C 0.992 176.823 175.800 0.051 0.000 1.161 183 F CA -0.178 57.849 58.000 0.045 0.000 1.353 183 F CB -0.276 38.712 39.000 -0.021 0.000 0.951 183 F HN 0.581 nan 8.300 nan 0.000 0.508 184 H N -3.872 115.426 119.070 0.380 0.000 4.474 184 H HA 0.105 4.664 4.556 0.005 0.000 0.109 184 H C 1.966 177.479 175.328 0.309 0.000 1.226 184 H CA 0.795 57.009 56.048 0.276 0.000 0.841 184 H CB -0.695 29.165 29.762 0.163 0.000 1.325 184 H HN -0.008 nan 8.280 nan 0.000 0.200 185 T N 0.189 115.012 114.554 0.448 0.000 2.803 185 T HA -0.103 4.250 4.350 0.005 0.000 0.269 185 T C 1.934 176.725 174.700 0.153 0.000 1.052 185 T CA 1.726 63.995 62.100 0.281 0.000 1.136 185 T CB -0.800 68.228 68.868 0.267 0.000 0.864 185 T HN 0.304 nan 8.240 nan 0.000 0.467 186 S N 0.506 116.250 115.700 0.074 0.000 2.440 186 S HA -0.032 4.441 4.470 0.005 0.000 0.238 186 S C 0.937 175.366 174.600 -0.285 0.000 1.010 186 S CA 1.064 59.175 58.200 -0.149 0.000 0.972 186 S CB -0.494 62.520 63.200 -0.310 0.000 0.774 186 S HN 0.831 nan 8.310 nan 0.000 0.501 187 W N 1.490 122.809 121.300 0.033 0.000 3.220 187 W HA 0.346 5.009 4.660 0.004 0.000 0.328 187 W C 1.712 178.274 176.519 0.072 0.000 1.205 187 W CA -0.760 56.626 57.345 0.068 0.000 1.773 187 W CB -0.031 29.508 29.460 0.131 0.000 1.086 187 W HN 0.036 nan 8.180 nan 0.000 0.622 188 K N 0.983 121.517 120.400 0.223 0.000 2.074 188 K HA -0.201 4.122 4.320 0.005 0.000 0.209 188 K C 1.038 177.692 176.600 0.089 0.000 1.048 188 K CA 2.065 58.445 56.287 0.154 0.000 0.926 188 K CB -0.616 31.954 32.500 0.117 0.000 0.713 188 K HN 0.331 nan 8.250 nan 0.000 0.444 189 D N -1.217 119.208 120.400 0.041 0.000 2.328 189 D HA 0.055 4.698 4.640 0.005 0.000 0.226 189 D C 1.104 177.395 176.300 -0.015 0.000 1.066 189 D CA 0.702 54.703 54.000 0.002 0.000 0.861 189 D CB 0.116 40.904 40.800 -0.021 0.000 0.912 189 D HN 0.283 nan 8.370 nan 0.000 0.521 190 G N 0.454 109.263 108.800 0.016 0.000 2.220 190 G HA2 -0.393 3.570 3.960 0.005 0.000 0.269 190 G HA3 -0.393 3.570 3.960 0.005 0.000 0.269 190 G C 1.066 175.962 174.900 -0.007 0.000 0.977 190 G CA 0.682 45.783 45.100 0.002 0.000 0.634 190 G HN 0.443 nan 8.290 nan 0.000 0.539 191 L N 0.072 121.274 121.223 -0.035 0.000 2.093 191 L HA 0.083 4.425 4.340 0.005 0.000 0.208 191 L C 3.334 180.185 176.870 -0.031 0.000 1.085 191 L CA 1.615 56.454 54.840 -0.002 0.000 0.755 191 L CB -0.691 41.362 42.059 -0.009 0.000 0.904 191 L HN 0.407 nan 8.230 nan 0.000 0.435 192 A N 0.102 122.807 122.820 -0.192 0.000 1.908 192 A HA -0.253 4.070 4.320 0.005 0.000 0.218 192 A C 2.212 179.659 177.584 -0.228 0.000 1.181 192 A CA 1.875 53.654 52.037 -0.429 0.000 0.627 192 A CB -0.673 17.708 19.000 -1.032 0.000 0.818 192 A HN 0.317 nan 8.150 nan 0.000 0.445 193 L N -0.565 120.679 121.223 0.035 0.000 2.072 193 L HA -0.104 4.238 4.340 0.005 0.000 0.205 193 L C 2.531 179.447 176.870 0.076 0.000 1.079 193 L CA 1.901 56.834 54.840 0.153 0.000 0.752 193 L CB -0.731 41.481 42.059 0.256 0.000 0.906 193 L HN 0.488 nan 8.230 nan 0.000 0.436 194 C N -0.740 118.618 119.300 0.096 0.000 2.429 194 C HA -0.118 4.345 4.460 0.005 0.000 0.277 194 C C 2.984 178.030 174.990 0.093 0.000 1.262 194 C CA 0.640 59.760 59.018 0.169 0.000 1.733 194 C CB -1.535 26.332 27.740 0.212 0.000 2.010 194 C HN 0.691 nan 8.230 nan 0.000 0.483 195 A N 0.176 122.908 122.820 -0.148 0.000 1.877 195 A HA -0.153 4.169 4.320 0.005 0.000 0.216 195 A C 2.047 179.270 177.584 -0.603 0.000 1.186 195 A CA 1.719 53.201 52.037 -0.924 0.000 0.620 195 A CB -0.743 17.398 19.000 -1.431 0.000 0.822 195 A HN 0.489 nan 8.150 nan 0.000 0.443 196 L N 0.012 121.065 121.223 -0.284 0.000 2.043 196 L HA -0.172 4.171 4.340 0.005 0.000 0.212 196 L C 2.254 179.236 176.870 0.186 0.000 1.075 196 L CA 1.883 56.697 54.840 -0.044 0.000 0.752 196 L CB -0.347 41.772 42.059 0.100 0.000 0.891 196 L HN 0.470 nan 8.230 nan 0.000 0.432 197 I N -1.644 119.066 120.570 0.234 0.000 2.233 197 I HA -0.299 3.874 4.170 0.005 0.000 0.243 197 I C 2.469 178.707 176.117 0.203 0.000 1.093 197 I CA 1.409 62.938 61.300 0.382 0.000 1.380 197 I CB -0.490 37.764 38.000 0.423 0.000 1.067 197 I HN 0.393 nan 8.210 nan 0.000 0.413 198 H N 1.055 120.152 119.070 0.045 0.000 2.422 198 H HA -0.217 4.342 4.556 0.005 0.000 0.298 198 H C 2.225 177.542 175.328 -0.018 0.000 1.098 198 H CA 1.619 57.683 56.048 0.027 0.000 1.315 198 H CB 0.052 29.827 29.762 0.021 0.000 1.382 198 H HN -0.017 nan 8.280 nan 0.000 0.523 199 R N -0.306 120.192 120.500 -0.003 0.000 2.120 199 R HA -0.111 4.232 4.340 0.005 0.000 0.234 199 R C 1.201 177.230 176.300 -0.451 0.000 1.123 199 R CA 2.063 58.064 56.100 -0.165 0.000 0.975 199 R CB -0.366 29.769 30.300 -0.275 0.000 0.866 199 R HN 0.580 nan 8.270 nan 0.000 0.446 200 H N -1.520 117.324 119.070 -0.376 0.000 2.639 200 H HA 0.399 4.957 4.556 0.004 0.000 0.267 200 H C -0.013 175.133 175.328 -0.303 0.000 0.958 200 H CA 0.156 55.916 56.048 -0.480 0.000 1.221 200 H CB 0.660 29.720 29.762 -1.171 0.000 1.446 200 H HN -0.163 nan 8.280 nan 0.000 0.512 201 R N 0.802 121.231 120.500 -0.119 0.000 2.644 201 R HA 0.194 4.537 4.340 0.005 0.000 0.271 201 R C -2.418 173.791 176.300 -0.152 0.000 1.687 201 R CA -1.559 54.499 56.100 -0.071 0.000 1.655 201 R CB 0.773 31.107 30.300 0.055 0.000 1.285 201 R HN 0.201 nan 8.270 nan 0.000 0.643 202 P HA -0.183 nan 4.420 nan 0.000 0.218 202 P C 0.899 178.101 177.300 -0.162 0.000 1.146 202 P CA 1.261 64.072 63.100 -0.482 0.000 0.813 202 P CB 0.275 31.731 31.700 -0.408 0.000 0.778 203 D N -0.717 119.620 120.400 -0.104 0.000 2.312 203 D HA -0.099 4.543 4.640 0.005 0.000 0.211 203 D C 1.655 177.914 176.300 -0.068 0.000 0.964 203 D CA 0.790 54.751 54.000 -0.065 0.000 0.877 203 D CB -0.686 40.068 40.800 -0.078 0.000 0.924 203 D HN 0.246 nan 8.370 nan 0.000 0.515 204 L N -0.366 120.826 121.223 -0.053 0.000 2.307 204 L HA 0.249 4.592 4.340 0.005 0.000 0.211 204 L C 1.015 177.937 176.870 0.087 0.000 1.099 204 L CA 0.452 55.261 54.840 -0.051 0.000 0.816 204 L CB 0.231 42.284 42.059 -0.010 0.000 0.952 204 L HN -0.093 nan 8.230 nan 0.000 0.455 205 I N -0.336 120.335 120.570 0.169 0.000 2.499 205 I HA 0.130 4.303 4.170 0.005 0.000 0.288 205 I C -0.956 175.340 176.117 0.299 0.000 1.048 205 I CA -0.633 60.810 61.300 0.239 0.000 1.062 205 I CB 2.361 40.539 38.000 0.297 0.000 1.238 205 I HN -0.172 nan 8.210 nan 0.000 0.426 206 D N 4.885 125.402 120.400 0.195 0.000 2.558 206 D HA 0.004 4.647 4.640 0.005 0.000 0.221 206 D C 0.951 177.331 176.300 0.134 0.000 1.143 206 D CA -0.009 54.092 54.000 0.168 0.000 1.010 206 D CB 0.134 40.992 40.800 0.097 0.000 1.068 206 D HN 0.413 nan 8.370 nan 0.000 0.511 207 Y N 2.941 123.246 120.300 0.008 0.000 2.228 207 Y HA -0.324 4.229 4.550 0.005 0.000 0.285 207 Y C 2.128 177.987 175.900 -0.069 0.000 1.178 207 Y CA 2.067 60.106 58.100 -0.101 0.000 1.202 207 Y CB -0.085 38.147 38.460 -0.379 0.000 0.974 207 Y HN 0.452 nan 8.280 nan 0.000 0.527 208 A N -0.276 122.552 122.820 0.014 0.000 2.019 208 A HA -0.221 4.102 4.320 0.005 0.000 0.219 208 A C 2.218 179.750 177.584 -0.086 0.000 1.164 208 A CA 1.762 53.781 52.037 -0.032 0.000 0.644 208 A CB -0.642 18.368 19.000 0.017 0.000 0.805 208 A HN 0.505 nan 8.150 nan 0.000 0.449 209 K N -0.419 119.937 120.400 -0.074 0.000 2.418 209 K HA 0.134 4.457 4.320 0.005 0.000 0.195 209 K C -0.216 176.316 176.600 -0.113 0.000 1.035 209 K CA -0.129 56.118 56.287 -0.067 0.000 1.003 209 K CB -0.239 32.245 32.500 -0.027 0.000 0.793 209 K HN 0.485 nan 8.250 nan 0.000 0.494 210 L N 2.926 124.025 121.223 -0.206 0.000 2.360 210 L HA 0.199 4.541 4.340 0.005 0.000 0.276 210 L C 0.058 176.791 176.870 -0.229 0.000 1.121 210 L CA -0.215 54.478 54.840 -0.245 0.000 0.845 210 L CB 0.789 42.605 42.059 -0.406 0.000 1.143 210 L HN 0.071 nan 8.230 nan 0.000 0.452 211 R N 2.211 122.621 120.500 -0.149 0.000 2.668 211 R HA 0.279 4.622 4.340 0.005 0.000 0.279 211 R C 0.512 176.749 176.300 -0.104 0.000 0.976 211 R CA -0.844 55.188 56.100 -0.113 0.000 0.978 211 R CB 1.942 32.198 30.300 -0.074 0.000 1.133 211 R HN 0.457 nan 8.270 nan 0.000 0.484 212 K N 0.999 121.349 120.400 -0.084 0.000 2.062 212 K HA -0.125 4.198 4.320 0.005 0.000 0.205 212 K C 0.750 177.321 176.600 -0.048 0.000 1.051 212 K CA 1.671 57.918 56.287 -0.066 0.000 0.941 212 K CB 0.121 32.590 32.500 -0.051 0.000 0.719 212 K HN 0.629 nan 8.250 nan 0.000 0.440 213 D N -0.065 120.311 120.400 -0.041 0.000 2.332 213 D HA -0.111 4.532 4.640 0.005 0.000 0.244 213 D C -0.351 175.933 176.300 -0.028 0.000 1.136 213 D CA 0.407 54.391 54.000 -0.028 0.000 0.884 213 D CB -0.033 40.753 40.800 -0.023 0.000 0.906 213 D HN 0.015 nan 8.370 nan 0.000 0.520 214 D N 0.317 120.694 120.400 -0.038 0.000 2.749 214 D HA 0.150 4.793 4.640 0.005 0.000 0.338 214 D C -1.644 174.632 176.300 -0.041 0.000 1.236 214 D CA -1.997 51.982 54.000 -0.036 0.000 0.845 214 D CB 1.139 41.914 40.800 -0.041 0.000 1.080 214 D HN -0.113 nan 8.370 nan 0.000 0.497 215 P HA -0.155 nan 4.420 nan 0.000 0.215 215 P C 1.801 179.077 177.300 -0.041 0.000 1.157 215 P CA 0.494 63.576 63.100 -0.030 0.000 0.863 215 P CB 0.570 32.266 31.700 -0.007 0.000 0.787 216 I N 0.345 120.901 120.570 -0.024 0.000 2.151 216 I HA -0.174 3.999 4.170 0.005 0.000 0.243 216 I C 2.687 178.775 176.117 -0.048 0.000 1.080 216 I CA 2.153 63.439 61.300 -0.023 0.000 1.339 216 I CB -2.212 35.788 38.000 0.001 0.000 1.039 216 I HN 0.041 nan 8.210 nan 0.000 0.409 217 G N 1.135 109.911 108.800 -0.039 0.000 2.418 217 G HA2 -0.246 3.717 3.960 0.005 0.000 0.217 217 G HA3 -0.246 3.717 3.960 0.005 0.000 0.217 217 G C 1.478 176.339 174.900 -0.064 0.000 1.158 217 G CA 0.555 45.632 45.100 -0.038 0.000 0.771 217 G HN 0.355 nan 8.290 nan 0.000 0.545 218 N N 0.720 119.372 118.700 -0.080 0.000 2.069 218 N HA -0.072 4.671 4.740 0.005 0.000 0.191 218 N C 2.308 177.728 175.510 -0.150 0.000 1.031 218 N CA 0.882 53.877 53.050 -0.092 0.000 0.852 218 N CB -0.518 37.916 38.487 -0.089 0.000 1.018 218 N HN 0.297 nan 8.380 nan 0.000 0.423 219 L N 1.252 122.328 121.223 -0.246 0.000 1.970 219 L HA -0.169 4.174 4.340 0.005 0.000 0.212 219 L C 1.951 178.343 176.870 -0.795 0.000 1.071 219 L CA 1.118 55.595 54.840 -0.605 0.000 0.751 219 L CB -0.557 41.150 42.059 -0.587 0.000 0.889 219 L HN 0.153 nan 8.230 nan 0.000 0.432 220 N N -0.665 117.805 118.700 -0.383 0.000 2.205 220 N HA -0.155 4.588 4.740 0.005 0.000 0.186 220 N C 1.787 177.309 175.510 0.020 0.000 1.015 220 N CA 1.796 54.791 53.050 -0.091 0.000 0.862 220 N CB -0.470 38.034 38.487 0.029 0.000 0.986 220 N HN 0.345 nan 8.380 nan 0.000 0.429 221 T N 1.043 115.591 114.554 -0.011 0.000 2.708 221 T HA -0.060 4.292 4.350 0.005 0.000 0.266 221 T C 2.003 176.791 174.700 0.146 0.000 1.037 221 T CA 1.445 63.590 62.100 0.075 0.000 1.146 221 T CB -0.296 68.604 68.868 0.053 0.000 0.865 221 T HN 0.351 nan 8.240 nan 0.000 0.435 222 A N 1.165 124.045 122.820 0.099 0.000 1.902 222 A HA -0.004 4.319 4.320 0.005 0.000 0.217 222 A C 1.978 179.855 177.584 0.489 0.000 1.181 222 A CA 1.268 53.456 52.037 0.250 0.000 0.623 222 A CB -0.862 18.247 19.000 0.181 0.000 0.818 222 A HN 0.400 nan 8.150 nan 0.000 0.443 223 F N 0.522 120.660 119.950 0.314 0.000 2.075 223 F HA -0.125 4.405 4.527 0.004 0.000 0.297 223 F C 2.449 178.402 175.800 0.255 0.000 1.113 223 F CA 1.275 59.476 58.000 0.335 0.000 1.218 223 F CB -1.318 37.809 39.000 0.212 0.000 0.984 223 F HN 0.381 nan 8.300 nan 0.000 0.472 224 E N -0.093 120.339 120.200 0.388 0.000 2.077 224 E HA -0.139 4.214 4.350 0.005 0.000 0.193 224 E C 2.375 179.099 176.600 0.208 0.000 0.989 224 E CA 1.327 57.869 56.400 0.236 0.000 0.800 224 E CB -0.436 29.368 29.700 0.173 0.000 0.746 224 E HN 0.152 nan 8.360 nan 0.000 0.452 225 V N 1.457 121.544 119.914 0.289 0.000 2.407 225 V HA -0.267 3.856 4.120 0.005 0.000 0.248 225 V C 2.301 178.610 176.094 0.358 0.000 1.055 225 V CA 1.844 64.366 62.300 0.371 0.000 1.049 225 V CB -0.619 31.450 31.823 0.409 0.000 0.662 225 V HN 0.326 nan 8.190 nan 0.000 0.455 226 A N -0.307 122.734 122.820 0.368 0.000 1.873 226 A HA -0.254 4.069 4.320 0.005 0.000 0.215 226 A C 2.300 179.963 177.584 0.133 0.000 1.186 226 A CA 1.868 54.075 52.037 0.284 0.000 0.616 226 A CB -0.525 18.721 19.000 0.410 0.000 0.823 226 A HN 0.627 nan 8.150 nan 0.000 0.442 227 E N -0.025 120.268 120.200 0.154 0.000 2.038 227 E HA -0.278 4.074 4.350 0.005 0.000 0.195 227 E C 2.103 178.692 176.600 -0.020 0.000 1.000 227 E CA 1.732 58.170 56.400 0.063 0.000 0.803 227 E CB -0.184 29.567 29.700 0.085 0.000 0.750 227 E HN 0.612 nan 8.360 nan 0.000 0.448 228 K N -0.845 119.506 120.400 -0.082 0.000 2.001 228 K HA -0.150 4.173 4.320 0.005 0.000 0.208 228 K C 1.815 178.211 176.600 -0.340 0.000 1.048 228 K CA 1.605 57.712 56.287 -0.299 0.000 0.932 228 K CB -0.113 32.048 32.500 -0.566 0.000 0.715 228 K HN 0.197 nan 8.250 nan 0.000 0.437 229 Y N -0.367 119.979 120.300 0.075 0.000 2.497 229 Y HA 0.115 4.668 4.550 0.005 0.000 0.265 229 Y C 1.382 177.313 175.900 0.051 0.000 1.111 229 Y CA -0.034 58.107 58.100 0.069 0.000 1.288 229 Y CB 0.546 39.064 38.460 0.096 0.000 1.082 229 Y HN 0.020 nan 8.280 nan 0.000 0.536 230 L N -0.559 120.754 121.223 0.149 0.000 2.664 230 L HA 0.140 4.483 4.340 0.005 0.000 0.233 230 L C 0.224 177.058 176.870 -0.061 0.000 1.113 230 L CA 0.552 55.413 54.840 0.034 0.000 0.896 230 L CB -0.651 41.384 42.059 -0.040 0.000 1.163 230 L HN 0.139 nan 8.230 nan 0.000 0.497 231 D N 1.490 121.863 120.400 -0.045 0.000 2.708 231 D HA -0.244 4.399 4.640 0.005 0.000 0.236 231 D C 0.012 176.237 176.300 -0.126 0.000 1.146 231 D CA 0.557 54.512 54.000 -0.075 0.000 0.662 231 D CB -1.008 39.748 40.800 -0.072 0.000 1.059 231 D HN 0.300 nan 8.370 nan 0.000 0.428 232 I N 0.941 121.428 120.570 -0.138 0.000 2.388 232 I HA 0.265 4.438 4.170 0.005 0.000 0.281 232 I C -1.898 174.205 176.117 -0.022 0.000 1.046 232 I CA -1.891 59.299 61.300 -0.184 0.000 1.187 232 I CB 1.281 39.009 38.000 -0.453 0.000 1.351 232 I HN -0.145 nan 8.210 nan 0.000 0.472 233 P HA -0.016 nan 4.420 nan 0.000 0.267 233 P C -0.556 176.812 177.300 0.113 0.000 1.201 233 P CA -0.082 63.037 63.100 0.031 0.000 0.775 233 P CB 0.460 32.154 31.700 -0.009 0.000 0.854 234 K N 2.261 122.685 120.400 0.040 0.000 2.412 234 K HA 0.150 4.472 4.320 0.005 0.000 0.281 234 K C 0.889 177.385 176.600 -0.173 0.000 1.027 234 K CA 0.500 56.727 56.287 -0.100 0.000 0.989 234 K CB 0.246 32.656 32.500 -0.151 0.000 0.935 234 K HN 0.499 nan 8.250 nan 0.000 0.475 235 M N 2.658 122.010 119.600 -0.412 0.000 2.279 235 M HA 0.182 4.664 4.480 0.005 0.000 0.306 235 M C -0.220 175.825 176.300 -0.426 0.000 0.965 235 M CA 0.121 55.259 55.300 -0.270 0.000 1.038 235 M CB 0.568 33.179 32.600 0.018 0.000 1.636 235 M HN 0.390 nan 8.290 nan 0.000 0.574 236 L N -0.200 120.550 121.223 -0.788 0.000 2.333 236 L HA 0.533 4.876 4.340 0.005 0.000 0.263 236 L C -0.776 175.825 176.870 -0.448 0.000 1.014 236 L CA -0.899 53.592 54.840 -0.581 0.000 0.820 236 L CB 2.012 43.706 42.059 -0.609 0.000 1.352 236 L HN -0.106 nan 8.230 nan 0.000 0.421 237 D N 0.418 120.748 120.400 -0.117 0.000 2.344 237 D HA 0.374 5.017 4.640 0.005 0.000 0.239 237 D C 0.498 176.926 176.300 0.213 0.000 1.064 237 D CA -0.180 53.844 54.000 0.039 0.000 0.829 237 D CB 2.412 43.216 40.800 0.007 0.000 1.129 237 D HN 0.626 nan 8.370 nan 0.000 0.506 238 A N 4.524 127.555 122.820 0.351 0.000 1.869 238 A HA -0.261 4.062 4.320 0.005 0.000 0.218 238 A C 1.769 179.440 177.584 0.144 0.000 1.203 238 A CA 1.760 53.960 52.037 0.272 0.000 0.638 238 A CB -0.509 18.592 19.000 0.168 0.000 0.831 238 A HN 0.668 nan 8.150 nan 0.000 0.450 239 E N 0.429 120.691 120.200 0.102 0.000 2.130 239 E HA -0.167 4.186 4.350 0.005 0.000 0.196 239 E C 1.603 178.241 176.600 0.064 0.000 0.998 239 E CA 1.456 57.896 56.400 0.068 0.000 0.806 239 E CB -0.247 29.483 29.700 0.049 0.000 0.738 239 E HN 0.636 nan 8.360 nan 0.000 0.459 240 D N -0.134 120.306 120.400 0.068 0.000 2.144 240 D HA -0.102 4.541 4.640 0.005 0.000 0.200 240 D C 1.823 178.169 176.300 0.075 0.000 0.978 240 D CA 0.652 54.685 54.000 0.055 0.000 0.833 240 D CB 0.003 40.824 40.800 0.034 0.000 0.961 240 D HN 0.162 nan 8.370 nan 0.000 0.470 241 I N 0.957 121.593 120.570 0.109 0.000 2.252 241 I HA -0.164 4.009 4.170 0.005 0.000 0.245 241 I C 2.526 178.709 176.117 0.110 0.000 1.102 241 I CA 0.705 62.084 61.300 0.132 0.000 1.385 241 I CB -0.982 37.133 38.000 0.192 0.000 1.064 241 I HN -0.096 nan 8.210 nan 0.000 0.414 242 V N 1.474 121.442 119.914 0.090 0.000 2.453 242 V HA -0.173 3.950 4.120 0.005 0.000 0.247 242 V C 2.157 178.285 176.094 0.056 0.000 1.048 242 V CA 1.394 63.734 62.300 0.068 0.000 1.049 242 V CB -0.754 31.100 31.823 0.051 0.000 0.672 242 V HN 0.413 nan 8.190 nan 0.000 0.457 243 N N -0.095 118.636 118.700 0.052 0.000 2.270 243 N HA -0.054 4.689 4.740 0.005 0.000 0.181 243 N C 0.908 176.443 175.510 0.041 0.000 1.016 243 N CA 0.801 53.875 53.050 0.041 0.000 0.870 243 N CB -0.247 38.261 38.487 0.034 0.000 0.979 243 N HN 0.429 nan 8.380 nan 0.000 0.431 244 T N 2.604 117.189 114.554 0.051 0.000 2.761 244 T HA 0.167 4.520 4.350 0.005 0.000 0.296 244 T C -1.586 173.146 174.700 0.052 0.000 0.934 244 T CA -1.300 60.830 62.100 0.049 0.000 1.091 244 T CB 1.849 70.750 68.868 0.054 0.000 0.896 244 T HN -0.010 nan 8.240 nan 0.000 0.515 245 P HA -0.136 nan 4.420 nan 0.000 0.216 245 P C 0.382 177.711 177.300 0.049 0.000 1.154 245 P CA 1.230 64.353 63.100 0.038 0.000 0.865 245 P CB 0.286 31.999 31.700 0.021 0.000 0.789 246 K N -0.712 119.707 120.400 0.030 0.000 2.626 246 K HA 0.239 4.562 4.320 0.005 0.000 0.223 246 K C -2.591 174.033 176.600 0.039 0.000 0.992 246 K CA -2.340 53.958 56.287 0.018 0.000 1.024 246 K CB 1.037 33.479 32.500 -0.097 0.000 1.225 246 K HN -0.095 nan 8.250 nan 0.000 0.498 247 P HA -0.099 nan 4.420 nan 0.000 0.270 247 P C -0.542 176.811 177.300 0.088 0.000 1.221 247 P CA -0.039 63.128 63.100 0.112 0.000 0.788 247 P CB 0.553 32.352 31.700 0.164 0.000 0.904 248 D N 0.851 121.284 120.400 0.055 0.000 2.349 248 D HA -0.050 4.593 4.640 0.005 0.000 0.266 248 D C 1.240 177.542 176.300 0.004 0.000 1.293 248 D CA 0.214 54.217 54.000 0.006 0.000 0.926 248 D CB 0.255 41.047 40.800 -0.013 0.000 1.090 248 D HN 0.432 nan 8.370 nan 0.000 0.502 249 E N 3.632 123.841 120.200 0.015 0.000 2.130 249 E HA -0.253 4.100 4.350 0.005 0.000 0.196 249 E C 1.112 177.648 176.600 -0.108 0.000 0.998 249 E CA 1.334 57.770 56.400 0.060 0.000 0.806 249 E CB 0.318 30.087 29.700 0.114 0.000 0.738 249 E HN 0.436 nan 8.360 nan 0.000 0.459 250 K N -0.260 119.966 120.400 -0.291 0.000 2.116 250 K HA -0.006 4.316 4.320 0.005 0.000 0.203 250 K C 2.165 178.649 176.600 -0.193 0.000 1.052 250 K CA 0.786 56.717 56.287 -0.593 0.000 0.952 250 K CB -0.001 31.826 32.500 -1.122 0.000 0.729 250 K HN 0.125 nan 8.250 nan 0.000 0.446 251 A N 1.638 124.411 122.820 -0.078 0.000 1.898 251 A HA -0.108 4.215 4.320 0.005 0.000 0.216 251 A C 2.120 179.745 177.584 0.067 0.000 1.181 251 A CA 1.129 53.191 52.037 0.042 0.000 0.620 251 A CB -0.513 18.467 19.000 -0.033 0.000 0.819 251 A HN 0.137 nan 8.150 nan 0.000 0.442 252 I N -0.794 119.781 120.570 0.007 0.000 2.179 252 I HA -0.296 3.877 4.170 0.005 0.000 0.242 252 I C 2.726 178.790 176.117 -0.089 0.000 1.088 252 I CA 1.519 62.803 61.300 -0.026 0.000 1.357 252 I CB -0.294 37.652 38.000 -0.089 0.000 1.051 252 I HN 0.335 nan 8.210 nan 0.000 0.409 253 M N -0.245 119.242 119.600 -0.187 0.000 2.149 253 M HA -0.195 4.288 4.480 0.005 0.000 0.261 253 M C 2.313 178.587 176.300 -0.043 0.000 1.064 253 M CA 1.826 56.927 55.300 -0.332 0.000 1.102 253 M CB -0.613 31.782 32.600 -0.341 0.000 1.369 253 M HN 0.257 nan 8.290 nan 0.000 0.408 254 T N -0.553 114.068 114.554 0.112 0.000 2.708 254 T HA -0.199 4.154 4.350 0.005 0.000 0.266 254 T C 1.519 176.397 174.700 0.297 0.000 1.037 254 T CA 1.388 63.579 62.100 0.152 0.000 1.146 254 T CB -0.392 68.591 68.868 0.192 0.000 0.865 254 T HN 0.353 nan 8.240 nan 0.000 0.435 255 Y N 1.681 122.084 120.300 0.172 0.000 2.184 255 Y HA -0.065 4.488 4.550 0.005 0.000 0.290 255 Y C 2.353 178.492 175.900 0.399 0.000 1.129 255 Y CA 0.366 58.629 58.100 0.272 0.000 1.144 255 Y CB -0.719 37.869 38.460 0.212 0.000 0.995 255 Y HN -0.039 nan 8.280 nan 0.000 0.513 256 V N 0.312 120.367 119.914 0.235 0.000 2.392 256 V HA -0.317 3.806 4.120 0.005 0.000 0.249 256 V C 2.610 178.884 176.094 0.300 0.000 1.059 256 V CA 2.118 64.530 62.300 0.186 0.000 1.051 256 V CB -1.334 30.480 31.823 -0.016 0.000 0.658 256 V HN 0.628 nan 8.190 nan 0.000 0.455 257 S N -0.875 114.937 115.700 0.187 0.000 2.399 257 S HA -0.246 4.227 4.470 0.005 0.000 0.231 257 S C 1.967 176.710 174.600 0.238 0.000 1.022 257 S CA 1.666 59.957 58.200 0.151 0.000 0.983 257 S CB -1.140 62.137 63.200 0.128 0.000 0.803 257 S HN 0.586 nan 8.310 nan 0.000 0.480 258 C N 0.814 120.261 119.300 0.245 0.000 2.413 258 C HA 0.052 4.515 4.460 0.005 0.000 0.277 258 C C 2.290 177.168 174.990 -0.186 0.000 1.265 258 C CA 0.557 59.613 59.018 0.063 0.000 1.752 258 C CB -1.867 25.821 27.740 -0.088 0.000 1.998 258 C HN 0.621 nan 8.230 nan 0.000 0.489 259 F N -0.623 119.232 119.950 -0.158 0.000 2.206 259 F HA -0.041 4.489 4.527 0.004 0.000 0.298 259 F C 2.322 177.941 175.800 -0.301 0.000 1.090 259 F CA 1.529 59.336 58.000 -0.321 0.000 1.323 259 F CB -1.106 37.859 39.000 -0.059 0.000 1.028 259 F HN 0.236 nan 8.300 nan 0.000 0.492 260 Y N 0.466 120.678 120.300 -0.148 0.000 2.097 260 Y HA -0.300 4.252 4.550 0.004 0.000 0.282 260 Y C 2.785 178.368 175.900 -0.528 0.000 1.152 260 Y CA 2.050 59.725 58.100 -0.709 0.000 1.136 260 Y CB -0.696 37.224 38.460 -0.900 0.000 0.975 260 Y HN 0.056 nan 8.280 nan 0.000 0.498 261 H N -0.611 118.402 119.070 -0.095 0.000 2.457 261 H HA -0.003 4.556 4.556 0.004 0.000 0.294 261 H C 2.260 177.462 175.328 -0.211 0.000 1.064 261 H CA 1.076 57.056 56.048 -0.113 0.000 1.330 261 H CB -0.493 29.288 29.762 0.031 0.000 1.395 261 H HN 0.536 nan 8.280 nan 0.000 0.541 262 A N 0.525 123.204 122.820 -0.235 0.000 1.970 262 A HA -0.064 4.259 4.320 0.005 0.000 0.216 262 A C 1.671 179.126 177.584 -0.215 0.000 1.170 262 A CA 0.814 52.661 52.037 -0.317 0.000 0.645 262 A CB -0.449 18.202 19.000 -0.582 0.000 0.816 262 A HN 0.149 nan 8.150 nan 0.000 0.447 263 F N -0.551 119.314 119.950 -0.141 0.000 2.698 263 F HA 0.297 4.827 4.527 0.004 0.000 0.295 263 F C 2.483 178.213 175.800 -0.117 0.000 1.124 263 F CA -0.207 57.714 58.000 -0.132 0.000 1.426 263 F CB -0.635 38.182 39.000 -0.305 0.000 1.120 263 F HN 0.239 nan 8.300 nan 0.000 0.583 264 A N 0.299 123.037 122.820 -0.137 0.000 2.014 264 A HA 0.258 4.581 4.320 0.005 0.000 0.218 264 A C 1.936 179.498 177.584 -0.037 0.000 1.163 264 A CA 0.938 52.852 52.037 -0.204 0.000 0.652 264 A CB -1.203 17.499 19.000 -0.498 0.000 0.808 264 A HN 0.276 nan 8.150 nan 0.000 0.449 265 G N 0.000 108.797 108.800 -0.004 0.000 5.446 265 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 265 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 265 G CA 0.000 45.116 45.100 0.027 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925