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 2j1g_1_A DATA FIRST_RESID 76 DATA SEQUENCE GPRTcKDLLD RGHFLSGWHT IYLPDCRPLT VLcDMDTDGG GWTVFQRRVD DATA SEQUENCE GSVDFYRDWA TYKQGFGSRL GEFWLGNDNI HALXXXXXXE LRTDLVDFED DATA SEQUENCE NYQFAKYRSF KVADEAEKYN LVLGAFVEGS AGDSLTXXXX XXFSTKDQDN DATA SEQUENCE DLNTGNCAVM FQGAWWYXXX HTSNLNGRYL RGTHGSFANG INWKSGKGYN DATA SEQUENCE YSYKVSEMKV RP 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 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 76 G C 0.000 174.881 174.900 -0.032 0.000 0.946 76 G CA 0.000 44.987 45.100 -0.189 0.000 0.502 77 P HA 0.314 nan 4.420 nan 0.000 0.271 77 P C -0.062 177.305 177.300 0.111 0.000 1.216 77 P CA -0.367 62.769 63.100 0.061 0.000 0.771 77 P CB 1.482 33.191 31.700 0.016 0.000 0.864 78 R N 0.588 121.112 120.500 0.040 0.000 2.307 78 R HA 0.174 4.512 4.340 -0.004 0.000 0.200 78 R C 1.007 177.307 176.300 -0.001 0.000 0.893 78 R CA 0.548 56.673 56.100 0.040 0.000 1.042 78 R CB -0.394 29.916 30.300 0.016 0.000 1.059 78 R HN 0.665 nan 8.270 nan 0.000 0.530 79 T N -4.694 109.841 114.554 -0.032 0.000 2.787 79 T HA 0.212 4.560 4.350 -0.004 0.000 0.297 79 T C 1.000 175.643 174.700 -0.097 0.000 1.221 79 T CA -0.741 61.324 62.100 -0.058 0.000 1.006 79 T CB 1.499 70.326 68.868 -0.067 0.000 1.328 79 T HN -0.033 nan 8.240 nan 0.000 0.509 80 c N 0.502 119.036 118.600 -0.110 0.000 2.432 80 c HA 0.085 4.653 4.570 -0.004 0.000 0.280 80 c C 2.656 176.641 174.090 -0.175 0.000 1.353 80 c CA 0.921 57.154 56.329 -0.160 0.000 1.766 80 c CB -1.173 41.263 42.510 -0.124 0.000 1.924 80 c HN 1.054 nan 8.230 nan 0.000 0.509 81 K N 1.794 122.098 120.400 -0.161 0.000 2.097 81 K HA -0.128 4.190 4.320 -0.004 0.000 0.206 81 K C 1.347 177.865 176.600 -0.137 0.000 1.049 81 K CA 1.825 58.011 56.287 -0.168 0.000 0.933 81 K CB -0.564 31.828 32.500 -0.181 0.000 0.717 81 K HN 0.354 nan 8.250 nan 0.000 0.442 82 D N 0.184 120.514 120.400 -0.116 0.000 2.097 82 D HA -0.134 4.504 4.640 -0.004 0.000 0.195 82 D C 1.886 178.125 176.300 -0.102 0.000 0.989 82 D CA 1.235 55.180 54.000 -0.092 0.000 0.827 82 D CB -0.165 40.595 40.800 -0.066 0.000 0.966 82 D HN 0.178 nan 8.370 nan 0.000 0.456 83 L N 0.019 121.148 121.223 -0.156 0.000 2.042 83 L HA -0.176 4.162 4.340 -0.004 0.000 0.210 83 L C 2.352 179.144 176.870 -0.131 0.000 1.076 83 L CA 0.528 55.244 54.840 -0.206 0.000 0.749 83 L CB -0.380 41.384 42.059 -0.491 0.000 0.893 83 L HN 0.103 nan 8.230 nan 0.000 0.432 84 L N 0.017 121.121 121.223 -0.198 0.000 2.012 84 L HA -0.258 4.080 4.340 -0.004 0.000 0.210 84 L C 2.002 178.728 176.870 -0.240 0.000 1.073 84 L CA 1.954 56.653 54.840 -0.235 0.000 0.748 84 L CB -0.777 41.184 42.059 -0.164 0.000 0.891 84 L HN 0.216 nan 8.230 nan 0.000 0.431 85 D N -0.430 119.884 120.400 -0.143 0.000 2.221 85 D HA -0.175 4.463 4.640 -0.004 0.000 0.204 85 D C 2.153 178.391 176.300 -0.104 0.000 0.982 85 D CA 1.131 55.071 54.000 -0.100 0.000 0.857 85 D CB -0.111 40.646 40.800 -0.071 0.000 0.934 85 D HN 0.388 nan 8.370 nan 0.000 0.475 86 R N -0.873 119.569 120.500 -0.098 0.000 2.310 86 R HA 0.241 4.578 4.340 -0.004 0.000 0.202 86 R C 1.069 177.243 176.300 -0.210 0.000 0.933 86 R CA 0.554 56.611 56.100 -0.071 0.000 1.054 86 R CB 0.519 30.849 30.300 0.050 0.000 0.985 86 R HN 0.153 nan 8.270 nan 0.000 0.489 87 G N 0.613 109.156 108.800 -0.428 0.000 2.135 87 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.183 87 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.183 87 G C -0.747 173.594 174.900 -0.932 0.000 1.004 87 G CA -0.554 44.100 45.100 -0.743 0.000 0.677 87 G HN 0.431 nan 8.290 nan 0.000 0.512 88 H N -0.303 118.374 119.070 -0.654 0.000 2.787 88 H HA 0.545 5.098 4.556 -0.004 0.000 0.275 88 H C 0.610 175.689 175.328 -0.415 0.000 1.183 88 H CA -0.515 55.307 56.048 -0.376 0.000 1.290 88 H CB 0.244 29.840 29.762 -0.275 0.000 1.438 88 H HN 0.176 nan 8.280 nan 0.000 0.487 89 F N 1.219 121.215 119.950 0.076 0.000 2.749 89 F HA 0.133 4.656 4.527 -0.006 0.000 0.300 89 F C -0.026 175.809 175.800 0.058 0.000 1.103 89 F CA -0.128 57.898 58.000 0.043 0.000 1.342 89 F CB 0.423 39.432 39.000 0.015 0.000 1.098 89 F HN 0.329 nan 8.300 nan 0.000 0.586 90 L N -0.078 121.285 121.223 0.234 0.000 2.309 90 L HA 0.365 4.703 4.340 -0.004 0.000 0.282 90 L C 0.528 177.507 176.870 0.181 0.000 1.036 90 L CA -0.764 54.186 54.840 0.183 0.000 0.806 90 L CB 1.265 43.423 42.059 0.165 0.000 1.220 90 L HN -0.197 nan 8.230 nan 0.000 0.429 91 S N 1.282 117.058 115.700 0.126 0.000 2.568 91 S HA 0.706 5.174 4.470 -0.004 0.000 0.282 91 S C 0.418 175.079 174.600 0.102 0.000 1.338 91 S CA 0.320 58.579 58.200 0.097 0.000 1.045 91 S CB 0.834 64.061 63.200 0.046 0.000 0.873 91 S HN 1.009 nan 8.310 nan 0.000 0.516 92 G N 0.851 109.684 108.800 0.056 0.000 2.343 92 G HA2 0.238 4.195 3.960 -0.004 0.000 0.289 92 G HA3 0.238 4.195 3.960 -0.004 0.000 0.289 92 G C -2.207 172.599 174.900 -0.156 0.000 1.295 92 G CA -1.153 43.925 45.100 -0.038 0.000 0.869 92 G HN 0.568 nan 8.290 nan 0.000 0.522 93 W N 0.768 121.979 121.300 -0.148 0.000 2.322 93 W HA 0.707 5.366 4.660 -0.003 0.000 0.307 93 W C 0.271 176.581 176.519 -0.349 0.000 1.220 93 W CA 0.283 57.531 57.345 -0.163 0.000 1.210 93 W CB 0.979 30.339 29.460 -0.167 0.000 1.223 93 W HN 0.584 nan 8.180 nan 0.000 0.511 94 H N -0.108 118.995 119.070 0.055 0.000 2.895 94 H HA 0.381 4.935 4.556 -0.003 0.000 0.373 94 H C -0.253 175.048 175.328 -0.045 0.000 1.174 94 H CA -1.002 55.026 56.048 -0.034 0.000 1.144 94 H CB 1.983 31.659 29.762 -0.143 0.000 1.793 94 H HN 0.183 nan 8.280 nan 0.000 0.551 95 T N 2.412 116.986 114.554 0.032 0.000 2.806 95 T HA 0.575 4.923 4.350 -0.004 0.000 0.290 95 T C -0.034 174.577 174.700 -0.148 0.000 0.966 95 T CA -0.622 61.424 62.100 -0.090 0.000 1.060 95 T CB -0.234 68.538 68.868 -0.160 0.000 0.927 95 T HN 0.534 nan 8.240 nan 0.000 0.485 96 I N 1.624 122.068 120.570 -0.209 0.000 3.067 96 I HA 0.698 4.865 4.170 -0.004 0.000 0.312 96 I C -1.650 174.260 176.117 -0.345 0.000 1.073 96 I CA -1.713 59.495 61.300 -0.154 0.000 1.016 96 I CB 1.909 39.876 38.000 -0.056 0.000 1.227 96 I HN 0.483 nan 8.210 nan 0.000 0.456 97 Y N 2.842 123.129 120.300 -0.023 0.000 2.345 97 Y HA 0.562 5.109 4.550 -0.004 0.000 0.331 97 Y C -0.024 175.864 175.900 -0.020 0.000 0.959 97 Y CA -0.658 57.431 58.100 -0.017 0.000 1.204 97 Y CB 1.331 39.781 38.460 -0.017 0.000 1.135 97 Y HN 0.361 nan 8.280 nan 0.000 0.477 98 L N 5.336 126.600 121.223 0.068 0.000 2.482 98 L HA 0.067 4.404 4.340 -0.004 0.000 0.273 98 L C -1.150 175.750 176.870 0.050 0.000 1.228 98 L CA -1.385 53.477 54.840 0.037 0.000 0.827 98 L CB 0.396 42.462 42.059 0.011 0.000 1.099 98 L HN 0.411 nan 8.230 nan 0.000 0.494 99 P HA -0.207 nan 4.420 nan 0.000 0.218 99 P C 0.161 177.474 177.300 0.021 0.000 1.147 99 P CA 1.402 64.509 63.100 0.010 0.000 0.827 99 P CB -0.056 31.636 31.700 -0.013 0.000 0.778 100 D N -3.950 116.469 120.400 0.031 0.000 2.388 100 D HA 0.123 4.760 4.640 -0.004 0.000 0.221 100 D C 0.168 176.499 176.300 0.052 0.000 1.133 100 D CA -0.470 53.551 54.000 0.035 0.000 0.831 100 D CB -1.064 39.756 40.800 0.034 0.000 0.962 100 D HN 0.050 nan 8.370 nan 0.000 0.502 101 C N -0.099 119.249 119.300 0.079 0.000 4.741 101 C HA -0.192 4.266 4.460 -0.004 0.000 0.252 101 C C 0.783 175.872 174.990 0.165 0.000 1.314 101 C CA -0.206 58.891 59.018 0.132 0.000 1.567 101 C CB -2.574 25.213 27.740 0.078 0.000 1.662 101 C HN 0.628 nan 8.230 nan 0.000 0.684 102 R N 2.411 122.967 120.500 0.093 0.000 2.296 102 R HA 0.324 4.662 4.340 -0.004 0.000 0.323 102 R C -2.053 174.238 176.300 -0.015 0.000 1.067 102 R CA -0.788 55.340 56.100 0.048 0.000 0.946 102 R CB 0.696 31.010 30.300 0.023 0.000 0.991 102 R HN 0.316 nan 8.270 nan 0.000 0.448 103 P HA 0.015 nan 4.420 nan 0.000 0.268 103 P C -0.997 176.180 177.300 -0.205 0.000 1.205 103 P CA 0.083 62.982 63.100 -0.335 0.000 0.771 103 P CB 0.867 32.367 31.700 -0.334 0.000 0.858 104 L N 2.253 123.341 121.223 -0.224 0.000 2.464 104 L HA 0.298 4.635 4.340 -0.004 0.000 0.266 104 L C -0.534 176.277 176.870 -0.097 0.000 0.965 104 L CA -0.459 54.310 54.840 -0.120 0.000 0.833 104 L CB 2.570 44.584 42.059 -0.075 0.000 1.296 104 L HN 0.265 nan 8.230 nan 0.000 0.405 105 T N 3.840 118.369 114.554 -0.041 0.000 2.743 105 T HA 0.455 4.803 4.350 -0.004 0.000 0.293 105 T C -0.098 174.720 174.700 0.197 0.000 0.945 105 T CA -0.313 61.817 62.100 0.049 0.000 1.030 105 T CB 1.063 69.944 68.868 0.023 0.000 0.912 105 T HN 0.418 nan 8.240 nan 0.000 0.483 106 V N 2.038 122.050 119.914 0.164 0.000 3.001 106 V HA 0.771 4.889 4.120 -0.004 0.000 0.314 106 V C -0.612 175.278 176.094 -0.340 0.000 1.099 106 V CA -1.484 60.821 62.300 0.008 0.000 0.989 106 V CB 1.773 33.568 31.823 -0.046 0.000 1.040 106 V HN 0.608 nan 8.190 nan 0.000 0.434 107 L N 3.243 123.886 121.223 -0.968 0.000 2.281 107 L HA 0.610 4.948 4.340 -0.004 0.000 0.285 107 L C -0.161 176.468 176.870 -0.401 0.000 1.074 107 L CA 0.248 54.413 54.840 -1.126 0.000 0.817 107 L CB -0.002 41.237 42.059 -1.366 0.000 1.168 107 L HN 0.944 nan 8.230 nan 0.000 0.434 108 c N 3.920 122.385 118.600 -0.225 0.000 2.319 108 c HA 0.399 4.966 4.570 -0.004 0.000 0.335 108 c C 0.009 174.072 174.090 -0.046 0.000 1.274 108 c CA -0.846 55.426 56.329 -0.095 0.000 1.806 108 c CB 0.714 43.150 42.510 -0.123 0.000 2.329 108 c HN 0.733 nan 8.230 nan 0.000 0.524 109 D N 3.439 123.854 120.400 0.026 0.000 2.396 109 D HA 0.280 4.917 4.640 -0.004 0.000 0.225 109 D C 0.477 176.851 176.300 0.122 0.000 1.121 109 D CA -0.287 53.753 54.000 0.067 0.000 0.853 109 D CB 0.762 41.604 40.800 0.070 0.000 1.043 109 D HN 0.357 nan 8.370 nan 0.000 0.500 110 M N 2.239 121.887 119.600 0.080 0.000 2.371 110 M HA 0.097 4.575 4.480 -0.004 0.000 0.246 110 M C 0.612 176.973 176.300 0.103 0.000 1.103 110 M CA 0.142 55.490 55.300 0.081 0.000 1.010 110 M CB 0.041 32.682 32.600 0.069 0.000 1.457 110 M HN 0.257 nan 8.290 nan 0.000 0.486 111 D N 0.054 120.508 120.400 0.090 0.000 2.454 111 D HA 0.076 4.714 4.640 -0.004 0.000 0.214 111 D C -0.165 176.157 176.300 0.038 0.000 1.088 111 D CA 0.623 54.658 54.000 0.058 0.000 0.855 111 D CB 0.874 41.694 40.800 0.033 0.000 1.025 111 D HN 0.016 nan 8.370 nan 0.000 0.502 112 T N 0.940 115.529 114.554 0.058 0.000 2.749 112 T HA 0.130 4.478 4.350 -0.004 0.000 0.295 112 T C -0.387 174.387 174.700 0.124 0.000 0.936 112 T CA -0.256 61.840 62.100 -0.008 0.000 1.060 112 T CB 1.062 69.835 68.868 -0.157 0.000 0.904 112 T HN 0.033 nan 8.240 nan 0.000 0.500 113 D N 2.521 122.938 120.400 0.028 0.000 2.697 113 D HA -0.199 4.439 4.640 -0.004 0.000 0.238 113 D C 1.228 177.648 176.300 0.201 0.000 1.152 113 D CA 2.034 56.085 54.000 0.086 0.000 0.666 113 D CB -1.238 39.606 40.800 0.074 0.000 1.037 113 D HN 1.079 nan 8.370 nan 0.000 0.423 114 G N -1.309 107.554 108.800 0.106 0.000 2.284 114 G HA2 0.098 4.056 3.960 -0.004 0.000 0.230 114 G HA3 0.098 4.056 3.960 -0.004 0.000 0.230 114 G C 1.463 176.394 174.900 0.052 0.000 1.021 114 G CA 0.714 45.848 45.100 0.057 0.000 0.619 114 G HN 1.883 nan 8.290 nan 0.000 0.510 115 G N -1.023 107.862 108.800 0.141 0.000 2.796 115 G HA2 0.473 4.431 3.960 -0.004 0.000 0.571 115 G HA3 0.473 4.431 3.960 -0.004 0.000 0.571 115 G C 1.425 176.254 174.900 -0.119 0.000 1.370 115 G CA 1.259 46.429 45.100 0.116 0.000 0.856 115 G HN 2.609 nan 8.290 nan 0.000 0.538 116 G N -2.194 106.551 108.800 -0.092 0.000 2.132 116 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.228 116 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.228 116 G C 0.271 175.013 174.900 -0.264 0.000 1.000 116 G CA 0.859 45.834 45.100 -0.208 0.000 0.693 116 G HN 1.541 nan 8.290 nan 0.000 0.515 117 W N 0.442 121.701 121.300 -0.068 0.000 2.365 117 W HA 0.605 5.263 4.660 -0.003 0.000 0.316 117 W C 0.611 177.088 176.519 -0.070 0.000 1.164 117 W CA -0.365 56.945 57.345 -0.058 0.000 1.204 117 W CB 1.201 30.621 29.460 -0.066 0.000 1.213 117 W HN 0.055 nan 8.180 nan 0.000 0.539 118 T N 2.987 117.656 114.554 0.192 0.000 2.733 118 T HA 0.341 4.689 4.350 -0.004 0.000 0.294 118 T C -0.282 174.499 174.700 0.135 0.000 0.956 118 T CA -0.612 61.551 62.100 0.105 0.000 0.987 118 T CB 0.509 69.428 68.868 0.085 0.000 0.920 118 T HN 0.080 nan 8.240 nan 0.000 0.470 119 V N 5.675 125.616 119.914 0.046 0.000 2.461 119 V HA 0.271 4.389 4.120 -0.004 0.000 0.275 119 V C 0.565 176.735 176.094 0.127 0.000 1.047 119 V CA -0.301 61.992 62.300 -0.012 0.000 0.955 119 V CB 0.205 32.009 31.823 -0.032 0.000 0.988 119 V HN 0.975 nan 8.190 nan 0.000 0.471 120 F N 1.353 121.294 119.950 -0.016 0.000 2.724 120 F HA 0.474 4.998 4.527 -0.005 0.000 0.306 120 F C 0.502 176.122 175.800 -0.300 0.000 1.100 120 F CA -0.114 57.833 58.000 -0.089 0.000 1.255 120 F CB 0.365 39.225 39.000 -0.234 0.000 1.072 120 F HN 0.424 nan 8.300 nan 0.000 0.589 121 Q N 1.990 121.410 119.800 -0.634 0.000 2.331 121 Q HA 0.499 4.837 4.340 -0.004 0.000 0.272 121 Q C -1.635 174.006 176.000 -0.599 0.000 1.062 121 Q CA -0.608 54.936 55.803 -0.431 0.000 0.806 121 Q CB 2.950 31.696 28.738 0.013 0.000 1.312 121 Q HN 0.539 nan 8.270 nan 0.000 0.431 122 R N 2.576 122.693 120.500 -0.637 0.000 2.522 122 R HA 0.491 4.829 4.340 -0.004 0.000 0.283 122 R C -1.345 174.837 176.300 -0.197 0.000 1.074 122 R CA -0.534 55.306 56.100 -0.433 0.000 0.925 122 R CB 1.173 31.180 30.300 -0.487 0.000 1.205 122 R HN 0.496 nan 8.270 nan 0.000 0.436 123 R N 3.257 123.675 120.500 -0.136 0.000 2.562 123 R HA 0.450 4.788 4.340 -0.004 0.000 0.298 123 R C -0.427 175.904 176.300 0.052 0.000 0.961 123 R CA -0.659 55.417 56.100 -0.041 0.000 0.881 123 R CB 1.897 32.175 30.300 -0.037 0.000 1.159 123 R HN 0.496 nan 8.270 nan 0.000 0.450 124 V N 0.696 120.657 119.914 0.079 0.000 3.113 124 V HA 0.017 4.135 4.120 -0.004 0.000 0.252 124 V C -0.549 175.535 176.094 -0.016 0.000 1.681 124 V CA 1.078 63.419 62.300 0.069 0.000 1.042 124 V CB 0.675 32.519 31.823 0.036 0.000 0.922 124 V HN 0.861 nan 8.190 nan 0.000 0.407 125 D N -0.952 119.230 120.400 -0.363 0.000 2.480 125 D HA 0.256 4.893 4.640 -0.004 0.000 0.276 125 D C 1.299 177.023 176.300 -0.959 0.000 1.294 125 D CA 0.755 54.440 54.000 -0.525 0.000 0.829 125 D CB 0.174 40.880 40.800 -0.156 0.000 1.242 125 D HN 0.928 nan 8.370 nan 0.000 0.513 126 G N 0.956 108.991 108.800 -1.275 0.000 2.198 126 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.260 126 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.260 126 G C 1.078 175.866 174.900 -0.187 0.000 1.025 126 G CA 0.980 45.663 45.100 -0.694 0.000 0.769 126 G HN 0.798 nan 8.290 nan 0.000 0.507 127 S N -2.188 113.443 115.700 -0.114 0.000 2.470 127 S HA 0.412 4.879 4.470 -0.004 0.000 0.225 127 S C 0.853 175.503 174.600 0.083 0.000 1.006 127 S CA 0.824 59.022 58.200 -0.002 0.000 0.934 127 S CB 0.733 63.937 63.200 0.007 0.000 0.778 127 S HN 0.818 nan 8.310 nan 0.000 0.517 128 V N 2.648 122.667 119.914 0.175 0.000 2.513 128 V HA 0.399 4.517 4.120 -0.004 0.000 0.299 128 V C -0.674 175.633 176.094 0.354 0.000 1.035 128 V CA -0.973 61.484 62.300 0.262 0.000 0.889 128 V CB 1.658 33.697 31.823 0.359 0.000 0.988 128 V HN 0.246 nan 8.190 nan 0.000 0.440 129 D N 2.819 123.338 120.400 0.198 0.000 2.339 129 D HA 0.192 4.830 4.640 -0.004 0.000 0.256 129 D C 0.079 176.453 176.300 0.124 0.000 1.214 129 D CA 0.093 54.202 54.000 0.182 0.000 0.877 129 D CB 0.741 41.578 40.800 0.061 0.000 1.111 129 D HN 0.364 nan 8.370 nan 0.000 0.478 130 F N 2.761 122.814 119.950 0.171 0.000 2.664 130 F HA 0.118 4.643 4.527 -0.004 0.000 0.303 130 F C 0.362 176.317 175.800 0.258 0.000 1.092 130 F CA -0.422 57.725 58.000 0.244 0.000 1.305 130 F CB -0.118 39.119 39.000 0.396 0.000 1.054 130 F HN 0.401 nan 8.300 nan 0.000 0.565 131 Y N 2.981 123.375 120.300 0.158 0.000 2.736 131 Y HA 0.377 4.925 4.550 -0.004 0.000 0.339 131 Y C 0.180 176.100 175.900 0.033 0.000 1.301 131 Y CA -0.975 57.198 58.100 0.121 0.000 1.676 131 Y CB -0.675 37.837 38.460 0.086 0.000 1.725 131 Y HN -0.180 nan 8.280 nan 0.000 0.466 132 R N 1.326 121.790 120.500 -0.059 0.000 2.856 132 R HA 0.307 4.645 4.340 -0.004 0.000 0.258 132 R C -0.229 176.051 176.300 -0.033 0.000 1.066 132 R CA -0.840 55.150 56.100 -0.183 0.000 1.045 132 R CB 0.572 30.552 30.300 -0.534 0.000 1.178 132 R HN 0.552 nan 8.270 nan 0.000 0.499 133 D N -0.926 119.456 120.400 -0.029 0.000 2.478 133 D HA -0.018 4.620 4.640 -0.004 0.000 0.269 133 D C 0.980 177.424 176.300 0.240 0.000 1.232 133 D CA -0.605 53.441 54.000 0.076 0.000 1.059 133 D CB 0.462 41.293 40.800 0.051 0.000 1.104 133 D HN 0.490 nan 8.370 nan 0.000 0.566 134 W N 0.225 121.581 121.300 0.094 0.000 2.332 134 W HA -0.241 4.417 4.660 -0.004 0.000 0.321 134 W C 1.922 178.554 176.519 0.188 0.000 1.219 134 W CA 2.226 59.668 57.345 0.162 0.000 1.277 134 W CB -0.547 28.990 29.460 0.129 0.000 1.161 134 W HN 0.495 nan 8.180 nan 0.000 0.476 135 A N 0.478 123.474 122.820 0.294 0.000 1.948 135 A HA -0.233 4.084 4.320 -0.004 0.000 0.220 135 A C 1.905 179.536 177.584 0.079 0.000 1.177 135 A CA 2.683 54.822 52.037 0.170 0.000 0.636 135 A CB -1.243 17.858 19.000 0.169 0.000 0.815 135 A HN 0.368 nan 8.150 nan 0.000 0.449 136 T N -1.719 112.876 114.554 0.068 0.000 2.812 136 T HA -0.102 4.245 4.350 -0.004 0.000 0.264 136 T C 1.713 176.476 174.700 0.105 0.000 1.042 136 T CA 1.580 63.695 62.100 0.025 0.000 1.140 136 T CB -0.407 68.373 68.868 -0.148 0.000 0.870 136 T HN 0.547 nan 8.240 nan 0.000 0.445 137 Y N 1.435 121.753 120.300 0.029 0.000 2.293 137 Y HA 0.007 4.554 4.550 -0.004 0.000 0.291 137 Y C 2.479 178.314 175.900 -0.109 0.000 1.137 137 Y CA 0.924 59.026 58.100 0.003 0.000 1.202 137 Y CB -0.107 38.230 38.460 -0.204 0.000 0.990 137 Y HN 0.097 nan 8.280 nan 0.000 0.537 138 K N 0.729 121.054 120.400 -0.124 0.000 2.009 138 K HA -0.269 4.049 4.320 -0.004 0.000 0.210 138 K C 2.021 178.595 176.600 -0.043 0.000 1.049 138 K CA 2.090 58.262 56.287 -0.191 0.000 0.929 138 K CB -0.145 32.290 32.500 -0.108 0.000 0.714 138 K HN 0.511 nan 8.250 nan 0.000 0.440 139 Q N -0.650 119.168 119.800 0.030 0.000 2.402 139 Q HA 0.151 4.489 4.340 -0.004 0.000 0.206 139 Q C 0.275 176.307 176.000 0.054 0.000 0.919 139 Q CA 0.479 56.308 55.803 0.042 0.000 0.923 139 Q CB 0.549 29.317 28.738 0.049 0.000 1.048 139 Q HN 0.301 nan 8.270 nan 0.000 0.515 140 G N 1.050 109.920 108.800 0.117 0.000 2.675 140 G HA2 0.027 3.984 3.960 -0.004 0.000 0.686 140 G HA3 0.027 3.984 3.960 -0.004 0.000 0.686 140 G C -0.682 174.294 174.900 0.127 0.000 1.215 140 G CA -0.422 44.735 45.100 0.095 0.000 0.777 140 G HN 0.575 nan 8.290 nan 0.000 0.638 141 F N -0.765 119.178 119.950 -0.011 0.000 2.741 141 F HA 0.938 5.463 4.527 -0.003 0.000 0.313 141 F C 0.715 176.492 175.800 -0.038 0.000 1.153 141 F CA -0.022 57.925 58.000 -0.089 0.000 0.931 141 F CB 1.152 40.018 39.000 -0.224 0.000 1.335 141 F HN 2.459 nan 8.300 nan 0.000 0.460 142 G N 0.626 109.538 108.800 0.188 0.000 2.378 142 G HA2 0.397 4.354 3.960 -0.004 0.000 0.198 142 G HA3 0.397 4.354 3.960 -0.004 0.000 0.198 142 G C -1.317 173.640 174.900 0.095 0.000 1.223 142 G CA -0.337 44.857 45.100 0.158 0.000 1.088 142 G HN 1.659 nan 8.290 nan 0.000 0.530 143 S N -1.424 114.354 115.700 0.129 0.000 2.536 143 S HA 0.628 5.095 4.470 -0.004 0.000 0.271 143 S C 1.048 175.614 174.600 -0.057 0.000 1.134 143 S CA 0.116 58.312 58.200 -0.007 0.000 0.897 143 S CB 1.734 64.951 63.200 0.029 0.000 1.094 143 S HN 0.781 nan 8.310 nan 0.000 0.473 144 R N 1.762 122.008 120.500 -0.423 0.000 2.189 144 R HA 0.005 4.343 4.340 -0.004 0.000 0.223 144 R C 1.097 177.327 176.300 -0.115 0.000 1.092 144 R CA 0.939 56.585 56.100 -0.757 0.000 0.989 144 R CB -0.338 29.053 30.300 -1.515 0.000 0.876 144 R HN 0.471 nan 8.270 nan 0.000 0.457 145 L N -0.944 120.247 121.223 -0.054 0.000 2.376 145 L HA 0.007 4.345 4.340 -0.004 0.000 0.219 145 L C 1.473 178.430 176.870 0.145 0.000 1.133 145 L CA 1.523 56.392 54.840 0.048 0.000 0.816 145 L CB -0.084 41.980 42.059 0.009 0.000 0.933 145 L HN 0.330 nan 8.230 nan 0.000 0.449 146 G N -2.259 106.673 108.800 0.221 0.000 3.394 146 G HA2 0.117 4.075 3.960 -0.004 0.000 0.132 146 G HA3 0.117 4.075 3.960 -0.004 0.000 0.132 146 G C -0.598 174.516 174.900 0.357 0.000 1.220 146 G CA -0.483 44.764 45.100 0.244 0.000 1.421 146 G HN 0.155 nan 8.290 nan 0.000 0.711 147 E N 0.366 120.756 120.200 0.316 0.000 2.231 147 E HA 0.599 4.946 4.350 -0.004 0.000 0.277 147 E C -1.141 175.753 176.600 0.490 0.000 0.999 147 E CA -0.557 56.056 56.400 0.356 0.000 0.827 147 E CB 1.909 31.836 29.700 0.378 0.000 1.101 147 E HN 0.455 nan 8.360 nan 0.000 0.393 148 F N -0.865 119.293 119.950 0.346 0.000 2.741 148 F HA 0.531 5.056 4.527 -0.004 0.000 0.313 148 F C -1.914 173.956 175.800 0.118 0.000 1.153 148 F CA -1.264 56.796 58.000 0.099 0.000 0.931 148 F CB 1.268 40.330 39.000 0.104 0.000 1.335 148 F HN 0.507 nan 8.300 nan 0.000 0.460 149 W N 5.417 126.466 121.300 -0.418 0.000 2.554 149 W HA 0.372 5.030 4.660 -0.003 0.000 0.324 149 W C -0.381 176.093 176.519 -0.075 0.000 1.018 149 W CA -0.858 56.289 57.345 -0.330 0.000 1.243 149 W CB 2.049 30.961 29.460 -0.914 0.000 1.345 149 W HN 0.848 nan 8.180 nan 0.000 0.441 150 L N 4.766 125.893 121.223 -0.161 0.000 2.187 150 L HA 0.016 4.354 4.340 -0.004 0.000 0.213 150 L C 0.930 177.696 176.870 -0.173 0.000 1.100 150 L CA 2.177 56.986 54.840 -0.052 0.000 0.765 150 L CB -0.365 41.694 42.059 -0.000 0.000 0.904 150 L HN 0.724 nan 8.230 nan 0.000 0.437 151 G N -1.192 107.384 108.800 -0.374 0.000 2.841 151 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.684 151 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.684 151 G C -0.071 174.714 174.900 -0.190 0.000 1.273 151 G CA -0.238 44.808 45.100 -0.089 0.000 0.811 151 G HN 0.051 nan 8.290 nan 0.000 0.631 152 N N 0.567 119.160 118.700 -0.178 0.000 2.149 152 N HA -0.089 4.649 4.740 -0.004 0.000 0.188 152 N C 1.621 176.884 175.510 -0.410 0.000 1.019 152 N CA 1.571 54.256 53.050 -0.607 0.000 0.857 152 N CB -0.023 37.496 38.487 -1.613 0.000 0.997 152 N HN 0.636 nan 8.380 nan 0.000 0.426 153 D N 0.511 120.809 120.400 -0.170 0.000 2.144 153 D HA -0.043 4.594 4.640 -0.004 0.000 0.200 153 D C 1.444 177.776 176.300 0.054 0.000 0.978 153 D CA 0.696 54.736 54.000 0.067 0.000 0.833 153 D CB -0.236 40.617 40.800 0.088 0.000 0.961 153 D HN 0.210 nan 8.370 nan 0.000 0.470 154 N N 0.495 119.176 118.700 -0.030 0.000 2.216 154 N HA -0.024 4.713 4.740 -0.004 0.000 0.183 154 N C 2.060 177.527 175.510 -0.071 0.000 1.017 154 N CA 0.340 53.366 53.050 -0.040 0.000 0.861 154 N CB -0.074 38.378 38.487 -0.059 0.000 0.986 154 N HN 0.277 nan 8.380 nan 0.000 0.428 155 I N 0.407 120.891 120.570 -0.144 0.000 2.439 155 I HA -0.225 3.942 4.170 -0.004 0.000 0.251 155 I C 2.418 178.465 176.117 -0.117 0.000 1.139 155 I CA 0.846 62.018 61.300 -0.212 0.000 1.438 155 I CB -0.334 37.416 38.000 -0.417 0.000 1.085 155 I HN 0.292 nan 8.210 nan 0.000 0.427 156 H N 1.676 120.681 119.070 -0.109 0.000 2.321 156 H HA -0.156 4.398 4.556 -0.003 0.000 0.300 156 H C 2.236 177.539 175.328 -0.042 0.000 1.087 156 H CA 1.794 57.815 56.048 -0.045 0.000 1.319 156 H CB 0.241 30.049 29.762 0.076 0.000 1.379 156 H HN 0.309 nan 8.280 nan 0.000 0.501 157 A N 1.803 124.569 122.820 -0.090 0.000 1.978 157 A HA -0.022 4.296 4.320 -0.004 0.000 0.220 157 A C 1.871 179.370 177.584 -0.141 0.000 1.170 157 A CA 0.479 52.436 52.037 -0.133 0.000 0.636 157 A CB -0.702 18.292 19.000 -0.010 0.000 0.810 157 A HN 0.330 nan 8.150 nan 0.000 0.448 166 L N 1.445 122.901 121.223 0.389 0.000 2.365 166 L HA 0.665 5.002 4.340 -0.004 0.000 0.273 166 L C -0.850 176.155 176.870 0.226 0.000 1.000 166 L CA -0.854 54.155 54.840 0.282 0.000 0.819 166 L CB 1.776 43.874 42.059 0.065 0.000 1.284 166 L HN 0.718 nan 8.230 nan 0.000 0.418 167 R N 2.247 122.734 120.500 -0.021 0.000 2.628 167 R HA 0.562 4.899 4.340 -0.004 0.000 0.288 167 R C -1.492 174.636 176.300 -0.286 0.000 0.980 167 R CA -0.379 55.565 56.100 -0.260 0.000 0.891 167 R CB 2.175 31.954 30.300 -0.867 0.000 1.188 167 R HN 0.619 nan 8.270 nan 0.000 0.450 168 T N 2.873 117.299 114.554 -0.214 0.000 2.792 168 T HA 0.335 4.683 4.350 -0.004 0.000 0.280 168 T C -1.262 173.226 174.700 -0.354 0.000 0.990 168 T CA -0.724 61.193 62.100 -0.305 0.000 0.960 168 T CB 1.318 69.979 68.868 -0.346 0.000 0.939 168 T HN 0.429 nan 8.240 nan 0.000 0.439 169 D N 2.718 122.894 120.400 -0.372 0.000 2.375 169 D HA 0.582 5.220 4.640 -0.004 0.000 0.247 169 D C -0.590 175.472 176.300 -0.396 0.000 1.061 169 D CA -0.351 53.459 54.000 -0.316 0.000 0.834 169 D CB 1.865 42.503 40.800 -0.270 0.000 1.247 169 D HN 0.328 nan 8.370 nan 0.000 0.489 170 L N 1.179 122.150 121.223 -0.420 0.000 2.408 170 L HA 0.643 4.981 4.340 -0.004 0.000 0.268 170 L C -0.844 175.794 176.870 -0.385 0.000 0.986 170 L CA -1.079 53.411 54.840 -0.584 0.000 0.820 170 L CB 2.323 43.712 42.059 -1.116 0.000 1.303 170 L HN 0.006 nan 8.230 nan 0.000 0.411 171 V N 0.372 120.102 119.914 -0.306 0.000 2.638 171 V HA 0.424 4.541 4.120 -0.004 0.000 0.306 171 V C -0.664 175.389 176.094 -0.068 0.000 1.052 171 V CA -0.872 61.233 62.300 -0.325 0.000 0.885 171 V CB 2.046 33.465 31.823 -0.674 0.000 0.999 171 V HN 0.596 nan 8.190 nan 0.000 0.424 172 D N 1.708 122.101 120.400 -0.012 0.000 2.447 172 D HA 0.342 4.980 4.640 -0.004 0.000 0.265 172 D C 0.654 176.903 176.300 -0.086 0.000 1.250 172 D CA -0.272 53.776 54.000 0.079 0.000 1.046 172 D CB 0.649 41.511 40.800 0.103 0.000 1.095 172 D HN 0.443 nan 8.370 nan 0.000 0.555 173 F N -0.063 119.974 119.950 0.145 0.000 2.811 173 F HA 0.073 4.598 4.527 -0.003 0.000 0.301 173 F C 1.794 177.637 175.800 0.072 0.000 1.151 173 F CA 0.345 58.395 58.000 0.083 0.000 1.412 173 F CB 0.081 39.115 39.000 0.057 0.000 1.113 173 F HN 0.197 nan 8.300 nan 0.000 0.579 174 E N -0.351 119.964 120.200 0.192 0.000 2.465 174 E HA -0.014 4.334 4.350 -0.004 0.000 0.195 174 E C -0.331 176.323 176.600 0.089 0.000 1.028 174 E CA 0.041 56.516 56.400 0.126 0.000 0.899 174 E CB 0.114 29.875 29.700 0.102 0.000 1.032 174 E HN 0.167 nan 8.360 nan 0.000 0.468 175 D N 1.253 121.683 120.400 0.050 0.000 2.907 175 D HA -0.143 4.494 4.640 -0.004 0.000 0.226 175 D C -0.699 175.675 176.300 0.123 0.000 1.141 175 D CA 0.566 54.593 54.000 0.046 0.000 0.779 175 D CB -1.315 39.565 40.800 0.132 0.000 1.095 175 D HN 0.235 nan 8.370 nan 0.000 0.430 176 N N 0.537 119.271 118.700 0.057 0.000 2.419 176 N HA 0.204 4.942 4.740 -0.004 0.000 0.264 176 N C -0.208 175.345 175.510 0.072 0.000 1.031 176 N CA 0.038 53.160 53.050 0.118 0.000 0.951 176 N CB 0.461 38.987 38.487 0.064 0.000 1.101 176 N HN 0.163 nan 8.380 nan 0.000 0.488 177 Y N 1.170 121.477 120.300 0.013 0.000 2.320 177 Y HA 0.251 4.799 4.550 -0.004 0.000 0.334 177 Y C 0.829 176.747 175.900 0.029 0.000 1.055 177 Y CA -0.353 57.749 58.100 0.002 0.000 1.143 177 Y CB 1.266 39.715 38.460 -0.017 0.000 1.193 177 Y HN 0.236 nan 8.280 nan 0.000 0.477 178 Q N 3.129 122.991 119.800 0.102 0.000 2.495 178 Q HA 0.630 4.968 4.340 -0.004 0.000 0.287 178 Q C -1.567 174.472 176.000 0.064 0.000 1.078 178 Q CA -1.105 54.743 55.803 0.075 0.000 0.793 178 Q CB 3.205 31.923 28.738 -0.033 0.000 1.459 178 Q HN 0.622 nan 8.270 nan 0.000 0.422 179 F N -1.553 118.287 119.950 -0.184 0.000 2.713 179 F HA 0.920 5.445 4.527 -0.004 0.000 0.311 179 F C -1.774 173.906 175.800 -0.199 0.000 1.141 179 F CA -0.990 56.861 58.000 -0.248 0.000 0.939 179 F CB 0.742 39.618 39.000 -0.206 0.000 1.325 179 F HN 0.609 nan 8.300 nan 0.000 0.453 180 A N 1.776 124.470 122.820 -0.210 0.000 2.437 180 A HA 0.930 5.248 4.320 -0.004 0.000 0.288 180 A C -1.477 176.070 177.584 -0.061 0.000 1.201 180 A CA -1.016 50.929 52.037 -0.153 0.000 0.795 180 A CB 2.039 21.099 19.000 0.099 0.000 1.359 180 A HN 1.036 nan 8.150 nan 0.000 0.435 181 K N -0.159 120.105 120.400 -0.227 0.000 2.570 181 K HA 0.517 4.834 4.320 -0.004 0.000 0.256 181 K C -2.394 174.007 176.600 -0.332 0.000 0.939 181 K CA -0.368 55.828 56.287 -0.151 0.000 0.833 181 K CB 1.188 33.665 32.500 -0.038 0.000 1.318 181 K HN 0.666 nan 8.250 nan 0.000 0.433 182 Y N 1.446 121.801 120.300 0.093 0.000 2.509 182 Y HA 0.342 4.890 4.550 -0.004 0.000 0.341 182 Y C 1.117 177.094 175.900 0.128 0.000 1.038 182 Y CA -0.805 57.373 58.100 0.130 0.000 1.089 182 Y CB 1.813 40.392 38.460 0.198 0.000 1.241 182 Y HN 0.671 nan 8.280 nan 0.000 0.468 183 R N 0.676 121.344 120.500 0.279 0.000 2.093 183 R HA 0.068 4.406 4.340 -0.004 0.000 0.224 183 R C 0.032 176.447 176.300 0.193 0.000 1.101 183 R CA 1.151 57.363 56.100 0.186 0.000 0.979 183 R CB 0.002 30.383 30.300 0.134 0.000 0.877 183 R HN 0.467 nan 8.270 nan 0.000 0.441 184 S N -1.596 114.238 115.700 0.223 0.000 2.569 184 S HA 0.649 5.117 4.470 -0.004 0.000 0.280 184 S C -1.810 172.937 174.600 0.246 0.000 1.111 184 S CA -0.741 57.569 58.200 0.184 0.000 0.887 184 S CB 0.796 64.058 63.200 0.103 0.000 1.095 184 S HN 0.170 nan 8.310 nan 0.000 0.476 185 F N 2.812 122.774 119.950 0.019 0.000 2.654 185 F HA 0.698 5.222 4.527 -0.005 0.000 0.314 185 F C -1.250 174.512 175.800 -0.063 0.000 1.116 185 F CA -0.373 57.602 58.000 -0.041 0.000 1.017 185 F CB 1.237 40.240 39.000 0.006 0.000 1.285 185 F HN 0.758 nan 8.300 nan 0.000 0.448 186 K N 5.043 124.794 120.400 -1.081 0.000 2.587 186 K HA 0.706 5.024 4.320 -0.004 0.000 0.276 186 K C -2.153 173.949 176.600 -0.830 0.000 0.956 186 K CA -0.799 54.974 56.287 -0.857 0.000 0.857 186 K CB 2.313 34.597 32.500 -0.359 0.000 1.431 186 K HN 0.763 nan 8.250 nan 0.000 0.420 187 V N -0.078 119.541 119.914 -0.492 0.000 2.604 187 V HA 0.903 5.021 4.120 -0.004 0.000 0.305 187 V C -0.086 176.098 176.094 0.149 0.000 1.043 187 V CA -0.657 61.559 62.300 -0.139 0.000 0.888 187 V CB 1.165 32.993 31.823 0.008 0.000 0.995 187 V HN 0.932 nan 8.190 nan 0.000 0.429 188 A N 3.391 126.299 122.820 0.146 0.000 2.249 188 A HA 0.656 4.974 4.320 -0.004 0.000 0.281 188 A C 0.253 177.759 177.584 -0.130 0.000 1.127 188 A CA 0.188 52.294 52.037 0.115 0.000 0.833 188 A CB 0.040 19.056 19.000 0.026 0.000 1.140 188 A HN 1.235 nan 8.150 nan 0.000 0.502 189 D N -1.005 119.077 120.400 -0.530 0.000 2.380 189 D HA 0.102 4.740 4.640 -0.004 0.000 0.254 189 D C 0.749 176.651 176.300 -0.665 0.000 1.288 189 D CA 0.106 53.679 54.000 -0.712 0.000 1.008 189 D CB 0.266 40.699 40.800 -0.611 0.000 1.099 189 D HN 0.619 nan 8.370 nan 0.000 0.537 190 E N -0.958 118.830 120.200 -0.687 0.000 2.204 190 E HA -0.178 4.170 4.350 -0.004 0.000 0.194 190 E C 1.986 178.427 176.600 -0.265 0.000 0.989 190 E CA 0.764 56.740 56.400 -0.707 0.000 0.824 190 E CB -0.208 29.373 29.700 -0.199 0.000 0.756 190 E HN 0.540 nan 8.360 nan 0.000 0.477 191 A N 1.527 124.233 122.820 -0.190 0.000 1.902 191 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 191 A C 1.776 179.302 177.584 -0.097 0.000 1.181 191 A CA 1.391 53.365 52.037 -0.106 0.000 0.623 191 A CB -0.290 18.662 19.000 -0.080 0.000 0.818 191 A HN 0.215 nan 8.150 nan 0.000 0.443 192 E N -0.143 119.982 120.200 -0.126 0.000 2.502 192 E HA -0.001 4.347 4.350 -0.004 0.000 0.194 192 E C -0.267 176.318 176.600 -0.024 0.000 1.062 192 E CA 0.347 56.709 56.400 -0.063 0.000 0.867 192 E CB -0.236 29.432 29.700 -0.053 0.000 0.888 192 E HN 0.627 nan 8.360 nan 0.000 0.510 193 K N 0.098 120.449 120.400 -0.082 0.000 3.071 193 K HA -0.230 4.088 4.320 -0.004 0.000 0.265 193 K C -0.938 175.825 176.600 0.272 0.000 1.060 193 K CA 0.575 56.932 56.287 0.118 0.000 0.767 193 K CB -2.028 30.585 32.500 0.188 0.000 1.241 193 K HN 0.216 nan 8.250 nan 0.000 0.486 194 Y N -2.512 117.931 120.300 0.238 0.000 3.589 194 Y HA -0.295 4.253 4.550 -0.004 0.000 0.218 194 Y C 0.800 176.889 175.900 0.316 0.000 1.234 194 Y CA 0.622 58.840 58.100 0.196 0.000 1.576 194 Y CB -2.204 36.316 38.460 0.101 0.000 1.487 194 Y HN 0.464 nan 8.280 nan 0.000 0.616 195 N N 1.538 120.423 118.700 0.308 0.000 2.292 195 N HA 0.025 4.763 4.740 -0.004 0.000 0.258 195 N C -0.044 175.535 175.510 0.116 0.000 1.261 195 N CA 0.056 53.253 53.050 0.245 0.000 0.845 195 N CB 0.530 39.090 38.487 0.120 0.000 1.064 195 N HN 0.447 nan 8.380 nan 0.000 0.471 196 L N 4.864 126.060 121.223 -0.044 0.000 2.361 196 L HA 0.230 4.568 4.340 -0.004 0.000 0.278 196 L C -0.777 175.912 176.870 -0.303 0.000 1.113 196 L CA -0.199 54.365 54.840 -0.459 0.000 0.849 196 L CB 0.748 42.107 42.059 -1.167 0.000 1.155 196 L HN 0.267 nan 8.230 nan 0.000 0.452 197 V N 7.110 126.830 119.914 -0.323 0.000 2.250 197 V HA 0.247 4.364 4.120 -0.004 0.000 0.268 197 V C 0.477 176.439 176.094 -0.220 0.000 1.043 197 V CA -0.546 61.624 62.300 -0.217 0.000 0.814 197 V CB 0.442 32.169 31.823 -0.161 0.000 1.072 197 V HN 0.806 nan 8.190 nan 0.000 0.451 198 L N 3.725 124.847 121.223 -0.169 0.000 2.788 198 L HA 0.973 5.311 4.340 -0.004 0.000 0.151 198 L C 0.979 177.845 176.870 -0.008 0.000 1.548 198 L CA 1.400 56.176 54.840 -0.108 0.000 2.184 198 L CB 0.289 42.232 42.059 -0.194 0.000 2.730 198 L HN 0.629 nan 8.230 nan 0.000 0.588 199 G N -2.159 106.674 108.800 0.055 0.000 2.510 199 G HA2 0.555 4.513 3.960 -0.004 0.000 0.277 199 G HA3 0.555 4.513 3.960 -0.004 0.000 0.277 199 G C -1.896 173.167 174.900 0.273 0.000 1.223 199 G CA -0.155 45.036 45.100 0.151 0.000 0.887 199 G HN 0.766 nan 8.290 nan 0.000 0.485 200 A N -0.406 122.586 122.820 0.287 0.000 2.290 200 A HA 0.638 4.955 4.320 -0.004 0.000 0.310 200 A C -0.697 177.095 177.584 0.346 0.000 1.202 200 A CA -0.494 51.718 52.037 0.291 0.000 0.837 200 A CB 0.450 19.550 19.000 0.167 0.000 1.139 200 A HN 1.284 nan 8.150 nan 0.000 0.509 201 F N 4.109 124.147 119.950 0.146 0.000 2.519 201 F HA 0.237 4.763 4.527 -0.002 0.000 0.375 201 F C 0.964 176.698 175.800 -0.110 0.000 1.084 201 F CA 0.207 58.091 58.000 -0.194 0.000 1.147 201 F CB 0.545 39.448 39.000 -0.162 0.000 1.088 201 F HN 0.292 nan 8.300 nan 0.000 0.555 202 V N 5.019 124.554 119.914 -0.632 0.000 2.300 202 V HA -0.006 4.112 4.120 -0.004 0.000 0.241 202 V C 0.493 176.229 176.094 -0.597 0.000 1.034 202 V CA 1.853 63.898 62.300 -0.425 0.000 1.021 202 V CB -0.517 31.167 31.823 -0.231 0.000 0.662 202 V HN 0.883 nan 8.190 nan 0.000 0.458 203 E N -1.801 117.828 120.200 -0.951 0.000 2.281 203 E HA 0.534 4.882 4.350 -0.004 0.000 0.255 203 E C -0.554 175.575 176.600 -0.785 0.000 1.229 203 E CA -0.421 55.555 56.400 -0.706 0.000 0.908 203 E CB 1.389 30.932 29.700 -0.262 0.000 1.670 203 E HN 0.519 nan 8.360 nan 0.000 0.480 204 G N -0.178 108.280 108.800 -0.568 0.000 2.542 204 G HA2 0.142 4.100 3.960 -0.004 0.000 0.391 204 G HA3 0.142 4.100 3.960 -0.004 0.000 0.391 204 G C 0.216 174.741 174.900 -0.626 0.000 1.551 204 G CA -0.022 44.471 45.100 -1.012 0.000 0.946 204 G HN 0.929 nan 8.290 nan 0.000 0.662 205 S N 0.465 115.662 115.700 -0.838 0.000 2.419 205 S HA 0.072 4.540 4.470 -0.004 0.000 0.233 205 S C 2.479 176.979 174.600 -0.167 0.000 1.016 205 S CA 1.863 59.881 58.200 -0.303 0.000 0.974 205 S CB 0.061 63.182 63.200 -0.131 0.000 0.786 205 S HN 2.025 nan 8.310 nan 0.000 0.492 206 A N 1.472 124.155 122.820 -0.229 0.000 2.119 206 A HA 0.516 4.833 4.320 -0.004 0.000 0.216 206 A C 1.447 179.121 177.584 0.151 0.000 1.152 206 A CA 0.664 52.646 52.037 -0.091 0.000 0.708 206 A CB -1.219 17.575 19.000 -0.344 0.000 0.805 206 A HN 1.619 nan 8.150 nan 0.000 0.460 207 G N -0.812 108.081 108.800 0.156 0.000 2.756 207 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.678 207 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.678 207 G C -0.885 174.129 174.900 0.190 0.000 1.349 207 G CA -0.088 45.123 45.100 0.186 0.000 0.847 207 G HN 0.448 nan 8.290 nan 0.000 0.548 208 D N -0.316 119.835 120.400 -0.414 0.000 2.280 208 D HA 0.626 5.264 4.640 -0.004 0.000 0.243 208 D C 0.534 176.602 176.300 -0.386 0.000 1.129 208 D CA 0.152 53.717 54.000 -0.725 0.000 0.848 208 D CB 0.903 40.799 40.800 -1.507 0.000 1.107 208 D HN 0.425 nan 8.370 nan 0.000 0.471 209 S N 3.402 118.825 115.700 -0.462 0.000 2.941 209 S HA 0.150 4.618 4.470 -0.004 0.000 0.248 209 S C 0.358 174.577 174.600 -0.634 0.000 0.962 209 S CA -0.378 57.319 58.200 -0.837 0.000 1.092 209 S CB 0.363 62.590 63.200 -1.621 0.000 1.113 209 S HN 0.455 nan 8.310 nan 0.000 0.512 210 L N 0.924 122.086 121.223 -0.102 0.000 3.227 210 L HA 0.399 4.737 4.340 -0.004 0.000 0.287 210 L C 0.643 177.570 176.870 0.096 0.000 1.161 210 L CA 0.954 55.869 54.840 0.124 0.000 1.048 210 L CB 0.287 42.562 42.059 0.360 0.000 1.541 210 L HN 0.185 nan 8.230 nan 0.000 0.590 219 S N 2.750 118.208 115.700 -0.403 0.000 2.482 219 S HA 0.806 5.274 4.470 -0.004 0.000 0.303 219 S C -0.505 173.981 174.600 -0.189 0.000 1.091 219 S CA -0.528 57.641 58.200 -0.051 0.000 1.057 219 S CB 1.926 65.213 63.200 0.146 0.000 1.031 219 S HN 0.716 nan 8.310 nan 0.000 0.485 220 T N -1.316 113.282 114.554 0.074 0.000 2.926 220 T HA 0.441 4.789 4.350 -0.004 0.000 0.289 220 T C 0.965 175.679 174.700 0.024 0.000 1.054 220 T CA -1.117 60.993 62.100 0.017 0.000 1.015 220 T CB 1.121 70.084 68.868 0.159 0.000 1.167 220 T HN 0.583 nan 8.240 nan 0.000 0.526 221 K N 0.231 120.594 120.400 -0.062 0.000 2.360 221 K HA -0.123 4.195 4.320 -0.004 0.000 0.201 221 K C 0.553 177.130 176.600 -0.038 0.000 1.046 221 K CA 1.740 57.974 56.287 -0.088 0.000 0.940 221 K CB -0.363 31.930 32.500 -0.345 0.000 0.748 221 K HN 0.703 nan 8.250 nan 0.000 0.465 222 D N -0.114 120.285 120.400 -0.002 0.000 2.479 222 D HA 0.019 4.657 4.640 -0.004 0.000 0.218 222 D C -0.350 175.954 176.300 0.006 0.000 1.177 222 D CA -0.210 53.795 54.000 0.008 0.000 0.830 222 D CB 0.353 41.165 40.800 0.020 0.000 1.014 222 D HN 0.016 nan 8.370 nan 0.000 0.503 223 Q N 1.244 121.059 119.800 0.026 0.000 2.533 223 Q HA 0.205 4.542 4.340 -0.004 0.000 0.251 223 Q C -1.470 174.528 176.000 -0.003 0.000 0.966 223 Q CA -0.389 55.392 55.803 -0.035 0.000 0.714 223 Q CB 1.710 30.405 28.738 -0.071 0.000 1.284 223 Q HN 0.085 nan 8.270 nan 0.000 0.478 224 D N 1.756 122.142 120.400 -0.023 0.000 2.346 224 D HA 0.125 4.763 4.640 -0.004 0.000 0.260 224 D C 0.304 176.611 176.300 0.013 0.000 1.252 224 D CA 0.569 54.570 54.000 0.001 0.000 0.895 224 D CB 0.493 41.287 40.800 -0.010 0.000 1.097 224 D HN 0.207 nan 8.370 nan 0.000 0.489 225 N N 2.392 121.127 118.700 0.057 0.000 2.081 225 N HA 0.003 4.740 4.740 -0.004 0.000 0.230 225 N C -0.982 174.601 175.510 0.122 0.000 1.351 225 N CA -0.305 52.794 53.050 0.083 0.000 0.840 225 N CB 0.366 38.921 38.487 0.113 0.000 1.189 225 N HN 0.538 nan 8.380 nan 0.000 0.503 226 D N 0.989 121.463 120.400 0.123 0.000 2.423 226 D HA -0.051 4.587 4.640 -0.004 0.000 0.238 226 D C 0.226 176.616 176.300 0.150 0.000 1.142 226 D CA 0.186 54.288 54.000 0.170 0.000 0.884 226 D CB 1.255 42.130 40.800 0.127 0.000 1.199 226 D HN 0.027 nan 8.370 nan 0.000 0.438 227 L N 2.510 123.845 121.223 0.186 0.000 2.259 227 L HA 0.230 4.567 4.340 -0.004 0.000 0.288 227 L C 0.727 177.681 176.870 0.139 0.000 1.051 227 L CA -0.151 54.778 54.840 0.148 0.000 0.824 227 L CB -0.041 42.111 42.059 0.155 0.000 1.206 227 L HN 0.510 nan 8.230 nan 0.000 0.429 228 N N 1.237 119.998 118.700 0.101 0.000 2.915 228 N HA -0.123 4.614 4.740 -0.004 0.000 0.159 228 N C -0.317 175.233 175.510 0.066 0.000 1.235 228 N CA 0.929 54.031 53.050 0.086 0.000 1.997 228 N CB -0.262 38.290 38.487 0.108 0.000 1.121 228 N HN 0.791 nan 8.380 nan 0.000 0.773 229 T N -2.937 111.652 114.554 0.059 0.000 0.541 229 T HA 0.332 4.679 4.350 -0.004 0.000 0.774 229 T C 1.018 175.735 174.700 0.030 0.000 0.992 229 T CA 1.548 63.671 62.100 0.039 0.000 4.077 229 T CB -1.212 67.673 68.868 0.029 0.000 2.303 229 T HN 1.712 nan 8.240 nan 0.000 0.398 230 G N 2.937 111.747 108.800 0.016 0.000 2.514 230 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.265 230 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.265 230 G C -0.279 174.619 174.900 -0.003 0.000 1.150 230 G CA 0.981 46.082 45.100 0.002 0.000 0.959 230 G HN 2.664 nan 8.290 nan 0.000 0.556 231 N N -0.354 118.333 118.700 -0.022 0.000 2.381 231 N HA 0.710 5.447 4.740 -0.004 0.000 0.294 231 N C 0.217 175.680 175.510 -0.078 0.000 1.216 231 N CA 0.011 53.036 53.050 -0.043 0.000 0.803 231 N CB 1.546 40.003 38.487 -0.049 0.000 1.372 231 N HN 0.860 nan 8.380 nan 0.000 0.500 232 C N -1.342 117.866 119.300 -0.152 0.000 3.123 232 C HA 0.445 4.902 4.460 -0.004 0.000 0.536 232 C C 2.471 177.188 174.990 -0.455 0.000 1.281 232 C CA 1.027 59.868 59.018 -0.295 0.000 2.595 232 C CB -0.811 26.635 27.740 -0.491 0.000 3.423 232 C HN 0.904 nan 8.230 nan 0.000 0.496 233 A N 1.095 123.659 122.820 -0.426 0.000 1.892 233 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 233 A C 2.034 179.674 177.584 0.094 0.000 1.188 233 A CA 2.673 54.645 52.037 -0.109 0.000 0.631 233 A CB -0.879 18.154 19.000 0.055 0.000 0.822 233 A HN 0.375 nan 8.150 nan 0.000 0.447 234 V N -0.481 119.471 119.914 0.064 0.000 2.515 234 V HA -0.257 3.860 4.120 -0.004 0.000 0.250 234 V C 2.574 178.634 176.094 -0.056 0.000 1.058 234 V CA 2.031 64.404 62.300 0.121 0.000 1.064 234 V CB -0.660 31.206 31.823 0.072 0.000 0.675 234 V HN 0.555 nan 8.190 nan 0.000 0.461 235 M N -1.226 118.261 119.600 -0.187 0.000 2.156 235 M HA -0.028 4.450 4.480 -0.004 0.000 0.264 235 M C 1.347 177.303 176.300 -0.573 0.000 1.067 235 M CA 1.992 57.036 55.300 -0.427 0.000 1.131 235 M CB -0.034 32.206 32.600 -0.602 0.000 1.368 235 M HN 0.346 nan 8.290 nan 0.000 0.416 236 F N -0.116 119.782 119.950 -0.086 0.000 2.654 236 F HA 0.227 4.752 4.527 -0.004 0.000 0.303 236 F C 0.165 175.940 175.800 -0.042 0.000 1.099 236 F CA -0.385 57.589 58.000 -0.043 0.000 1.270 236 F CB -0.175 38.856 39.000 0.051 0.000 1.024 236 F HN 0.095 nan 8.300 nan 0.000 0.548 237 Q N 0.639 120.465 119.800 0.043 0.000 2.447 237 Q HA -0.131 4.207 4.340 -0.004 0.000 0.348 237 Q C 0.381 176.496 176.000 0.193 0.000 1.421 237 Q CA 0.649 56.410 55.803 -0.069 0.000 0.978 237 Q CB -1.582 26.984 28.738 -0.285 0.000 1.191 237 Q HN 0.647 nan 8.270 nan 0.000 0.371 238 G N -1.123 107.898 108.800 0.369 0.000 2.650 238 G HA2 0.852 4.810 3.960 -0.004 0.000 0.310 238 G HA3 0.852 4.810 3.960 -0.004 0.000 0.310 238 G C -1.881 173.188 174.900 0.283 0.000 1.270 238 G CA -0.197 45.110 45.100 0.345 0.000 0.810 238 G HN 0.667 nan 8.290 nan 0.000 0.493 239 A N -0.880 121.986 122.820 0.077 0.000 2.437 239 A HA 0.788 5.106 4.320 -0.004 0.000 0.293 239 A C -1.414 175.801 177.584 -0.616 0.000 1.038 239 A CA -0.351 51.442 52.037 -0.406 0.000 0.708 239 A CB 1.030 19.436 19.000 -0.991 0.000 1.251 239 A HN 1.161 nan 8.150 nan 0.000 0.409 240 W N 2.208 122.538 121.300 -1.616 0.000 2.881 240 W HA 0.328 4.986 4.660 -0.004 0.000 0.380 240 W C -1.302 174.361 176.519 -1.427 0.000 1.170 240 W CA -0.737 55.694 57.345 -1.523 0.000 1.171 240 W CB 0.879 29.560 29.460 -1.300 0.000 1.464 240 W HN 0.734 nan 8.180 nan 0.000 0.574 241 W N 4.153 125.055 121.300 -0.663 0.000 1.496 241 W HA 0.146 4.804 4.660 -0.003 0.000 0.422 241 W C -0.431 176.049 176.519 -0.064 0.000 0.638 241 W CA -0.339 56.848 57.345 -0.264 0.000 2.105 241 W CB -1.203 28.153 29.460 -0.173 0.000 1.639 241 W HN 0.091 nan 8.180 nan 0.000 0.304 247 T N -1.189 113.478 114.554 0.188 0.000 3.003 247 T HA 0.263 4.611 4.350 -0.004 0.000 0.261 247 T C 0.364 175.063 174.700 -0.003 0.000 1.003 247 T CA 0.483 62.645 62.100 0.103 0.000 0.917 247 T CB -0.130 68.696 68.868 -0.069 0.000 1.084 247 T HN 0.757 nan 8.240 nan 0.000 0.522 248 S N 0.712 116.416 115.700 0.007 0.000 2.569 248 S HA 0.730 5.198 4.470 -0.004 0.000 0.280 248 S C -1.067 173.095 174.600 -0.730 0.000 1.111 248 S CA -0.828 57.223 58.200 -0.250 0.000 0.887 248 S CB 1.913 64.952 63.200 -0.269 0.000 1.095 248 S HN 0.099 nan 8.310 nan 0.000 0.476 249 N N 0.903 119.124 118.700 -0.798 0.000 2.635 249 N HA 0.281 5.019 4.740 -0.004 0.000 0.252 249 N C -0.320 174.770 175.510 -0.700 0.000 1.589 249 N CA -0.204 52.231 53.050 -1.025 0.000 0.828 249 N CB 0.111 38.154 38.487 -0.739 0.000 1.403 249 N HN 0.465 nan 8.380 nan 0.000 0.518 250 L N 0.136 120.800 121.223 -0.930 0.000 2.376 250 L HA 0.184 4.522 4.340 -0.004 0.000 0.219 250 L C 1.132 177.905 176.870 -0.162 0.000 1.133 250 L CA 0.993 55.630 54.840 -0.338 0.000 0.816 250 L CB -0.349 41.669 42.059 -0.068 0.000 0.933 250 L HN 0.375 nan 8.230 nan 0.000 0.449 251 N N -0.280 118.358 118.700 -0.103 0.000 2.313 251 N HA 0.105 4.843 4.740 -0.004 0.000 0.207 251 N C 0.923 176.495 175.510 0.103 0.000 1.141 251 N CA 0.335 53.461 53.050 0.127 0.000 0.830 251 N CB 0.236 38.981 38.487 0.431 0.000 1.008 251 N HN 0.239 nan 8.380 nan 0.000 0.481 252 G N 0.085 108.860 108.800 -0.041 0.000 2.588 252 G HA2 0.177 4.134 3.960 -0.004 0.000 0.278 252 G HA3 0.177 4.134 3.960 -0.004 0.000 0.278 252 G C 0.309 175.220 174.900 0.019 0.000 1.307 252 G CA -0.515 44.584 45.100 -0.002 0.000 1.016 252 G HN 0.067 nan 8.290 nan 0.000 0.503 253 R N -0.962 119.535 120.500 -0.005 0.000 2.543 253 R HA 0.013 4.351 4.340 -0.004 0.000 0.277 253 R C -0.887 175.417 176.300 0.007 0.000 1.074 253 R CA -0.288 55.820 56.100 0.013 0.000 1.076 253 R CB 0.671 30.940 30.300 -0.052 0.000 0.993 253 R HN 0.536 nan 8.270 nan 0.000 0.459 254 Y N 3.468 123.752 120.300 -0.027 0.000 2.532 254 Y HA 0.033 4.580 4.550 -0.004 0.000 0.337 254 Y C 1.046 176.927 175.900 -0.030 0.000 1.274 254 Y CA 0.197 58.291 58.100 -0.010 0.000 1.817 254 Y CB -0.293 38.188 38.460 0.033 0.000 1.769 254 Y HN 0.521 nan 8.280 nan 0.000 0.447 255 L N 3.243 124.369 121.223 -0.162 0.000 2.554 255 L HA 0.103 4.440 4.340 -0.004 0.000 0.226 255 L C 0.502 177.253 176.870 -0.198 0.000 1.137 255 L CA 0.202 54.934 54.840 -0.180 0.000 0.863 255 L CB -0.216 41.620 42.059 -0.372 0.000 0.985 255 L HN 0.493 nan 8.230 nan 0.000 0.451 256 R N 0.610 120.933 120.500 -0.295 0.000 2.690 256 R HA -0.132 4.206 4.340 -0.004 0.000 0.306 256 R C 0.686 176.568 176.300 -0.696 0.000 0.979 256 R CA 0.177 55.992 56.100 -0.474 0.000 0.761 256 R CB -2.056 28.021 30.300 -0.371 0.000 2.077 256 R HN 0.553 nan 8.270 nan 0.000 0.486 257 G N 0.615 109.008 108.800 -0.678 0.000 2.525 257 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.248 257 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.248 257 G C -0.135 174.340 174.900 -0.708 0.000 1.238 257 G CA -0.102 44.389 45.100 -1.014 0.000 0.926 257 G HN 0.563 nan 8.290 nan 0.000 0.574 258 T N 1.689 116.017 114.554 -0.378 0.000 2.902 258 T HA 0.507 4.855 4.350 -0.004 0.000 0.301 258 T C 0.235 174.889 174.700 -0.077 0.000 1.012 258 T CA 1.428 63.453 62.100 -0.126 0.000 1.151 258 T CB 0.388 69.256 68.868 0.001 0.000 0.946 258 T HN 1.234 nan 8.240 nan 0.000 0.542 259 H N -0.945 118.086 119.070 -0.066 0.000 2.851 259 H HA 0.647 5.201 4.556 -0.004 0.000 0.372 259 H C 0.995 176.334 175.328 0.018 0.000 1.158 259 H CA -1.036 54.987 56.048 -0.042 0.000 1.159 259 H CB 1.042 30.769 29.762 -0.059 0.000 1.757 259 H HN 0.462 nan 8.280 nan 0.000 0.546 260 G N 1.158 110.029 108.800 0.118 0.000 2.421 260 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.217 260 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.217 260 G C 0.425 175.426 174.900 0.168 0.000 1.143 260 G CA 0.407 45.562 45.100 0.092 0.000 0.784 260 G HN 0.878 nan 8.290 nan 0.000 0.541 261 S N -0.428 115.426 115.700 0.256 0.000 2.576 261 S HA 0.348 4.816 4.470 -0.004 0.000 0.272 261 S C -0.463 174.390 174.600 0.421 0.000 1.352 261 S CA -0.666 57.700 58.200 0.276 0.000 1.021 261 S CB 0.957 64.262 63.200 0.174 0.000 0.887 261 S HN 0.201 nan 8.310 nan 0.000 0.542 262 F N 2.429 122.494 119.950 0.193 0.000 2.391 262 F HA 0.544 5.068 4.527 -0.004 0.000 0.359 262 F C 0.874 176.872 175.800 0.330 0.000 1.122 262 F CA -0.454 57.673 58.000 0.212 0.000 1.120 262 F CB 0.184 39.255 39.000 0.118 0.000 1.142 262 F HN 1.166 nan 8.300 nan 0.000 0.483 263 A N 4.417 127.096 122.820 -0.236 0.000 2.798 263 A HA -0.333 3.985 4.320 -0.004 0.000 0.282 263 A C 0.836 178.490 177.584 0.117 0.000 1.464 263 A CA 1.403 53.279 52.037 -0.267 0.000 0.844 263 A CB -2.600 15.667 19.000 -1.222 0.000 1.006 263 A HN 0.963 nan 8.150 nan 0.000 0.577 264 N N -0.380 118.419 118.700 0.165 0.000 2.204 264 N HA 0.337 5.075 4.740 -0.004 0.000 0.219 264 N C 0.576 176.039 175.510 -0.078 0.000 1.151 264 N CA 0.830 53.941 53.050 0.102 0.000 0.867 264 N CB -0.039 38.487 38.487 0.066 0.000 1.043 264 N HN 0.769 nan 8.380 nan 0.000 0.516 265 G N 0.356 109.077 108.800 -0.131 0.000 2.795 265 G HA2 0.545 4.503 3.960 -0.004 0.000 0.267 265 G HA3 0.545 4.503 3.960 -0.004 0.000 0.267 265 G C -0.334 174.525 174.900 -0.068 0.000 1.362 265 G CA -0.919 44.062 45.100 -0.199 0.000 1.048 265 G HN 0.169 nan 8.290 nan 0.000 0.547 266 I N 2.369 122.903 120.570 -0.061 0.000 2.352 266 I HA 0.094 4.262 4.170 -0.004 0.000 0.303 266 I C -0.366 175.847 176.117 0.159 0.000 1.194 266 I CA -0.216 61.082 61.300 -0.004 0.000 1.518 266 I CB -0.797 37.190 38.000 -0.022 0.000 1.489 266 I HN 0.121 nan 8.210 nan 0.000 0.702 267 N N 5.151 123.925 118.700 0.124 0.000 2.430 267 N HA 0.370 5.108 4.740 -0.004 0.000 0.298 267 N C -1.218 174.476 175.510 0.308 0.000 1.130 267 N CA -0.490 52.697 53.050 0.227 0.000 0.894 267 N CB 2.569 41.161 38.487 0.175 0.000 1.209 267 N HN 0.522 nan 8.380 nan 0.000 0.503 268 W N 3.193 124.580 121.300 0.144 0.000 2.604 268 W HA 0.170 4.828 4.660 -0.004 0.000 0.302 268 W C 0.887 177.387 176.519 -0.031 0.000 1.013 268 W CA -0.589 56.802 57.345 0.077 0.000 1.338 268 W CB 0.919 30.458 29.460 0.131 0.000 1.233 268 W HN 0.705 nan 8.180 nan 0.000 0.390 269 K N 1.793 121.988 120.400 -0.341 0.000 2.030 269 K HA -0.293 4.025 4.320 -0.004 0.000 0.222 269 K C 1.763 178.215 176.600 -0.245 0.000 1.056 269 K CA 3.144 59.139 56.287 -0.487 0.000 0.957 269 K CB -0.331 31.831 32.500 -0.564 0.000 0.727 269 K HN 0.387 nan 8.250 nan 0.000 0.452 270 S N -0.839 114.741 115.700 -0.199 0.000 2.507 270 S HA -0.027 4.440 4.470 -0.004 0.000 0.235 270 S C 1.737 176.421 174.600 0.139 0.000 0.988 270 S CA 0.692 58.871 58.200 -0.034 0.000 0.944 270 S CB -0.169 63.007 63.200 -0.039 0.000 0.762 270 S HN 0.531 nan 8.310 nan 0.000 0.526 271 G N 1.895 110.898 108.800 0.337 0.000 2.670 271 G HA2 0.159 4.117 3.960 -0.004 0.000 0.219 271 G HA3 0.159 4.117 3.960 -0.004 0.000 0.219 271 G C 1.158 176.137 174.900 0.132 0.000 1.342 271 G CA -0.011 45.295 45.100 0.345 0.000 0.902 271 G HN 0.383 nan 8.290 nan 0.000 0.553 272 K N 0.545 120.996 120.400 0.086 0.000 2.438 272 K HA 0.344 4.662 4.320 -0.004 0.000 0.206 272 K C 0.876 177.417 176.600 -0.098 0.000 1.081 272 K CA 0.498 56.695 56.287 -0.150 0.000 1.053 272 K CB 1.322 33.517 32.500 -0.507 0.000 0.908 272 K HN 0.706 nan 8.250 nan 0.000 0.556 273 G N 1.037 109.781 108.800 -0.092 0.000 2.627 273 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.214 273 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.214 273 G C -0.158 174.626 174.900 -0.193 0.000 1.331 273 G CA -0.524 44.445 45.100 -0.218 0.000 0.891 273 G HN 0.077 nan 8.290 nan 0.000 0.539 274 Y N 0.847 121.154 120.300 0.012 0.000 2.490 274 Y HA 0.279 4.827 4.550 -0.004 0.000 0.281 274 Y C 2.190 178.053 175.900 -0.062 0.000 1.174 274 Y CA 0.605 58.681 58.100 -0.040 0.000 1.295 274 Y CB 0.384 38.780 38.460 -0.106 0.000 1.062 274 Y HN 0.378 nan 8.280 nan 0.000 0.522 275 N N -1.014 117.658 118.700 -0.047 0.000 2.299 275 N HA 0.021 4.758 4.740 -0.004 0.000 0.246 275 N C -1.380 173.823 175.510 -0.511 0.000 1.254 275 N CA 0.103 52.868 53.050 -0.475 0.000 0.879 275 N CB 0.591 38.963 38.487 -0.193 0.000 1.214 275 N HN 0.197 nan 8.380 nan 0.000 0.510 276 Y N 0.885 121.006 120.300 -0.299 0.000 2.331 276 Y HA 0.312 4.860 4.550 -0.004 0.000 0.326 276 Y C -0.780 175.082 175.900 -0.064 0.000 1.020 276 Y CA -0.894 57.108 58.100 -0.165 0.000 1.136 276 Y CB 1.340 39.667 38.460 -0.222 0.000 1.157 276 Y HN -0.178 nan 8.280 nan 0.000 0.444 277 S N 6.260 121.799 115.700 -0.268 0.000 2.422 277 S HA 0.417 4.885 4.470 -0.004 0.000 0.298 277 S C -0.861 173.570 174.600 -0.281 0.000 1.118 277 S CA -0.319 57.771 58.200 -0.183 0.000 1.083 277 S CB -0.030 63.054 63.200 -0.194 0.000 0.971 277 S HN 0.573 nan 8.310 nan 0.000 0.478 278 Y N 3.485 123.756 120.300 -0.048 0.000 2.652 278 Y HA 0.052 4.600 4.550 -0.003 0.000 0.344 278 Y C 1.767 177.445 175.900 -0.370 0.000 1.254 278 Y CA 0.451 58.504 58.100 -0.079 0.000 1.480 278 Y CB 0.565 38.973 38.460 -0.086 0.000 1.345 278 Y HN 0.723 nan 8.280 nan 0.000 0.617 279 K N 0.523 120.635 120.400 -0.480 0.000 2.044 279 K HA 0.070 4.387 4.320 -0.004 0.000 0.204 279 K C -0.512 175.946 176.600 -0.237 0.000 1.049 279 K CA 0.927 56.674 56.287 -0.900 0.000 0.945 279 K CB 0.156 31.862 32.500 -1.323 0.000 0.724 279 K HN 0.415 nan 8.250 nan 0.000 0.440 280 V N 0.632 120.430 119.914 -0.193 0.000 2.588 280 V HA 0.300 4.418 4.120 -0.004 0.000 0.304 280 V C -0.988 175.001 176.094 -0.176 0.000 1.042 280 V CA -0.833 61.386 62.300 -0.136 0.000 0.877 280 V CB 1.591 33.300 31.823 -0.192 0.000 0.996 280 V HN 0.209 nan 8.190 nan 0.000 0.425 281 S N 3.986 119.590 115.700 -0.160 0.000 2.547 281 S HA 0.730 5.198 4.470 -0.004 0.000 0.281 281 S C -1.252 173.209 174.600 -0.231 0.000 1.118 281 S CA -0.535 57.527 58.200 -0.230 0.000 0.947 281 S CB 1.660 64.752 63.200 -0.180 0.000 1.053 281 S HN 0.808 nan 8.310 nan 0.000 0.482 282 E N 3.252 123.283 120.200 -0.283 0.000 2.304 282 E HA 0.380 4.728 4.350 -0.004 0.000 0.277 282 E C -1.307 175.062 176.600 -0.384 0.000 0.898 282 E CA -0.453 55.755 56.400 -0.319 0.000 0.764 282 E CB 2.162 31.689 29.700 -0.288 0.000 1.216 282 E HN 0.636 nan 8.360 nan 0.000 0.419 283 M N 3.387 122.668 119.600 -0.532 0.000 2.243 283 M HA 0.445 4.923 4.480 -0.004 0.000 0.324 283 M C -0.604 175.121 176.300 -0.957 0.000 1.031 283 M CA -0.683 54.185 55.300 -0.719 0.000 0.949 283 M CB 1.540 33.646 32.600 -0.823 0.000 1.615 283 M HN 0.308 nan 8.290 nan 0.000 0.430 284 K N 1.743 121.843 120.400 -0.501 0.000 2.508 284 K HA 0.871 5.188 4.320 -0.004 0.000 0.260 284 K C -1.195 175.561 176.600 0.260 0.000 0.949 284 K CA -0.979 55.227 56.287 -0.134 0.000 0.834 284 K CB 2.412 34.844 32.500 -0.113 0.000 1.365 284 K HN 0.559 nan 8.250 nan 0.000 0.437 285 V N -1.781 118.411 119.914 0.464 0.000 3.074 285 V HA 0.785 4.903 4.120 -0.004 0.000 0.314 285 V C -0.812 175.473 176.094 0.318 0.000 1.117 285 V CA -1.036 61.557 62.300 0.489 0.000 1.014 285 V CB 1.870 33.928 31.823 0.392 0.000 1.057 285 V HN 1.006 nan 8.190 nan 0.000 0.438 286 R N 1.767 122.303 120.500 0.060 0.000 2.579 286 R HA 0.539 4.877 4.340 -0.004 0.000 0.260 286 R C -3.044 173.145 176.300 -0.185 0.000 1.103 286 R CA -1.235 54.701 56.100 -0.274 0.000 0.942 286 R CB 2.556 32.270 30.300 -0.976 0.000 1.251 286 R HN 0.702 nan 8.270 nan 0.000 0.450 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.040 63.100 -0.099 0.000 0.800 287 P CB 0.000 31.640 31.700 -0.100 0.000 0.726