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 2xla_1_A DATA FIRST_RESID 65 DATA SEQUENCE HTFDDIPMPK LADPLLIYTP ANEIFDIASc SAKDIGFAIA HAQIPPGGGP DATA SEQUENCE MPHIHYFINE WFWTPEGGIE LFHSTKQYPN MDELPVVGGA GRGDLYSIQS DATA SEQUENCE EPKQLIYSPN HYMHGFVNPT DKTLPIVFVW MRNEVAPDFP YHDGGMREYF DATA SEQUENCE QAVGPRITDL NNLPELTNAQ RAAFASEAPK YGINQSSYFM EYVNTISDKL DATA SEQUENCE PAQIAKLKND KDLERMVEVI EAFNRGDKSV TcS 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 65 H HA 0.000 nan 4.556 nan 0.000 0.296 65 H C 0.000 175.396 175.328 0.113 0.000 0.993 65 H CA 0.000 56.088 56.048 0.067 0.000 1.023 65 H CB 0.000 29.801 29.762 0.064 0.000 1.292 66 T N 1.339 115.744 114.554 -0.248 0.000 2.926 66 T HA 0.725 5.075 4.350 -0.001 0.000 0.289 66 T C -1.098 173.526 174.700 -0.126 0.000 1.054 66 T CA -0.797 61.240 62.100 -0.104 0.000 1.015 66 T CB 2.045 70.919 68.868 0.011 0.000 1.167 66 T HN 0.242 nan 8.240 nan 0.000 0.526 67 F N 0.279 120.171 119.950 -0.097 0.000 2.581 67 F HA 0.449 4.976 4.527 -0.001 0.000 0.311 67 F C 0.594 176.341 175.800 -0.087 0.000 1.113 67 F CA -1.146 56.727 58.000 -0.212 0.000 0.935 67 F CB 2.432 41.173 39.000 -0.432 0.000 1.232 67 F HN 0.804 nan 8.300 nan 0.000 0.445 68 D N 1.542 121.599 120.400 -0.572 0.000 2.123 68 D HA -0.021 4.618 4.640 -0.001 0.000 0.200 68 D C -0.496 175.725 176.300 -0.132 0.000 0.976 68 D CA 1.579 55.426 54.000 -0.256 0.000 0.831 68 D CB 0.262 40.867 40.800 -0.325 0.000 0.974 68 D HN 0.526 nan 8.370 nan 0.000 0.469 69 D N -1.653 118.473 120.400 -0.455 0.000 2.769 69 D HA 0.279 4.919 4.640 -0.001 0.000 0.219 69 D C -1.574 174.387 176.300 -0.565 0.000 1.245 69 D CA -0.506 53.222 54.000 -0.452 0.000 0.801 69 D CB 1.186 41.916 40.800 -0.117 0.000 1.598 69 D HN -0.017 nan 8.370 nan 0.000 0.485 70 I N 3.960 124.080 120.570 -0.750 0.000 2.437 70 I HA 0.356 4.525 4.170 -0.001 0.000 0.279 70 I C -2.132 174.011 176.117 0.044 0.000 1.028 70 I CA -1.809 59.283 61.300 -0.347 0.000 1.142 70 I CB 1.653 39.368 38.000 -0.474 0.000 1.266 70 I HN 0.141 nan 8.210 nan 0.000 0.461 71 P HA 0.180 nan 4.420 nan 0.000 0.274 71 P C -0.771 176.569 177.300 0.067 0.000 1.246 71 P CA -0.572 62.585 63.100 0.095 0.000 0.795 71 P CB 1.093 32.814 31.700 0.034 0.000 1.006 72 M N 2.775 122.285 119.600 -0.149 0.000 2.238 72 M HA 0.425 4.904 4.480 -0.001 0.000 0.350 72 M C -2.479 173.795 176.300 -0.043 0.000 1.138 72 M CA -2.902 52.245 55.300 -0.255 0.000 1.040 72 M CB 0.979 33.172 32.600 -0.680 0.000 1.639 72 M HN 0.082 nan 8.290 nan 0.000 0.451 73 P HA 0.052 nan 4.420 nan 0.000 0.267 73 P C -1.288 176.100 177.300 0.146 0.000 1.209 73 P CA -0.103 63.083 63.100 0.144 0.000 0.763 73 P CB 0.250 31.915 31.700 -0.059 0.000 0.816 74 K N 5.479 126.033 120.400 0.256 0.000 2.263 74 K HA 0.289 4.609 4.320 -0.001 0.000 0.282 74 K C -0.069 176.693 176.600 0.269 0.000 1.089 74 K CA -0.506 55.885 56.287 0.173 0.000 0.907 74 K CB -0.997 31.561 32.500 0.097 0.000 1.148 74 K HN 0.406 nan 8.250 nan 0.000 0.470 75 L N 3.608 124.940 121.223 0.181 0.000 2.375 75 L HA 0.421 4.761 4.340 -0.001 0.000 0.271 75 L C 2.042 178.987 176.870 0.125 0.000 1.107 75 L CA -0.242 54.707 54.840 0.182 0.000 0.806 75 L CB 1.129 43.247 42.059 0.099 0.000 1.146 75 L HN 0.793 nan 8.230 nan 0.000 0.447 76 A N 1.771 124.663 122.820 0.121 0.000 1.903 76 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 76 A C 0.660 178.283 177.584 0.064 0.000 1.191 76 A CA 1.538 53.623 52.037 0.079 0.000 0.638 76 A CB -0.293 18.752 19.000 0.075 0.000 0.823 76 A HN 0.817 nan 8.150 nan 0.000 0.451 77 D N 0.163 120.604 120.400 0.067 0.000 2.446 77 D HA 0.401 5.040 4.640 -0.001 0.000 0.251 77 D C -2.756 173.578 176.300 0.056 0.000 1.137 77 D CA -1.158 52.876 54.000 0.056 0.000 0.890 77 D CB 0.888 41.720 40.800 0.054 0.000 1.071 77 D HN 0.105 nan 8.370 nan 0.000 0.528 78 P HA -0.025 nan 4.420 nan 0.000 0.265 78 P C -0.234 177.098 177.300 0.053 0.000 1.187 78 P CA -0.499 62.632 63.100 0.051 0.000 0.766 78 P CB 0.660 32.391 31.700 0.051 0.000 0.820 79 L N 4.604 125.857 121.223 0.049 0.000 2.261 79 L HA 0.292 4.631 4.340 -0.001 0.000 0.289 79 L C -1.065 175.857 176.870 0.086 0.000 1.059 79 L CA 0.187 55.060 54.840 0.055 0.000 0.816 79 L CB -0.535 41.542 42.059 0.030 0.000 1.191 79 L HN 0.194 nan 8.230 nan 0.000 0.431 80 L N 6.998 128.275 121.223 0.090 0.000 2.305 80 L HA 0.554 4.893 4.340 -0.001 0.000 0.284 80 L C -0.548 176.392 176.870 0.116 0.000 1.013 80 L CA -0.366 54.544 54.840 0.116 0.000 0.819 80 L CB 1.462 43.578 42.059 0.096 0.000 1.227 80 L HN 0.552 nan 8.230 nan 0.000 0.417 81 I N 2.668 123.328 120.570 0.149 0.000 2.545 81 I HA 0.276 4.445 4.170 -0.001 0.000 0.292 81 I C -1.177 174.995 176.117 0.092 0.000 1.040 81 I CA -0.745 60.614 61.300 0.098 0.000 1.068 81 I CB 2.659 40.698 38.000 0.065 0.000 1.251 81 I HN 0.397 nan 8.210 nan 0.000 0.424 82 Y N 5.846 126.097 120.300 -0.082 0.000 2.367 82 Y HA 0.326 4.876 4.550 -0.001 0.000 0.342 82 Y C 0.638 176.400 175.900 -0.230 0.000 0.979 82 Y CA -0.863 57.155 58.100 -0.136 0.000 1.161 82 Y CB 0.895 39.306 38.460 -0.081 0.000 1.155 82 Y HN 0.625 nan 8.280 nan 0.000 0.503 83 T N 3.875 118.009 114.554 -0.700 0.000 2.899 83 T HA 0.257 4.607 4.350 -0.001 0.000 0.295 83 T C -2.047 172.191 174.700 -0.770 0.000 1.033 83 T CA -1.895 59.792 62.100 -0.687 0.000 1.084 83 T CB 1.483 69.855 68.868 -0.827 0.000 0.979 83 T HN 0.474 nan 8.240 nan 0.000 0.532 84 P HA 0.171 nan 4.420 nan 0.000 0.239 84 P C 0.662 177.424 177.300 -0.897 0.000 1.184 84 P CA 0.301 62.956 63.100 -0.742 0.000 0.760 84 P CB -0.163 31.143 31.700 -0.657 0.000 0.884 85 A N -0.382 121.837 122.820 -1.002 0.000 2.415 85 A HA 0.113 4.433 4.320 -0.001 0.000 0.248 85 A C 0.353 177.685 177.584 -0.420 0.000 1.299 85 A CA -0.243 51.430 52.037 -0.606 0.000 0.899 85 A CB -1.037 17.716 19.000 -0.411 0.000 0.997 85 A HN 0.099 nan 8.150 nan 0.000 0.506 86 N N 0.587 118.936 118.700 -0.584 0.000 2.738 86 N HA -0.138 4.602 4.740 -0.001 0.000 0.249 86 N C -0.967 174.329 175.510 -0.357 0.000 1.047 86 N CA 1.294 54.011 53.050 -0.555 0.000 0.707 86 N CB -1.176 37.219 38.487 -0.154 0.000 0.937 86 N HN 0.819 nan 8.380 nan 0.000 0.545 87 E N 0.382 120.283 120.200 -0.498 0.000 2.187 87 E HA 0.517 4.867 4.350 -0.001 0.000 0.268 87 E C 0.044 176.593 176.600 -0.084 0.000 0.896 87 E CA -0.643 55.688 56.400 -0.115 0.000 0.766 87 E CB 1.600 31.289 29.700 -0.019 0.000 1.142 87 E HN 0.191 nan 8.360 nan 0.000 0.408 88 I N 3.463 124.200 120.570 0.278 0.000 2.301 88 I HA 0.192 4.361 4.170 -0.001 0.000 0.292 88 I C -0.751 175.661 176.117 0.491 0.000 1.046 88 I CA -0.284 61.234 61.300 0.363 0.000 1.282 88 I CB 0.074 38.261 38.000 0.313 0.000 1.409 88 I HN 0.299 nan 8.210 nan 0.000 0.484 89 F N 4.268 124.294 119.950 0.127 0.000 2.436 89 F HA 0.324 4.850 4.527 -0.001 0.000 0.340 89 F C 0.301 176.167 175.800 0.111 0.000 1.113 89 F CA -1.379 56.688 58.000 0.111 0.000 1.022 89 F CB 1.348 40.347 39.000 -0.000 0.000 1.128 89 F HN 0.346 nan 8.300 nan 0.000 0.466 90 D N 4.540 125.091 120.400 0.253 0.000 2.427 90 D HA 0.338 4.978 4.640 -0.001 0.000 0.226 90 D C -0.961 175.413 176.300 0.124 0.000 1.076 90 D CA -0.018 54.079 54.000 0.162 0.000 0.849 90 D CB 0.643 41.521 40.800 0.130 0.000 1.052 90 D HN 0.506 nan 8.370 nan 0.000 0.515 91 I N 2.163 122.804 120.570 0.119 0.000 2.646 91 I HA 0.775 4.945 4.170 -0.001 0.000 0.299 91 I C -1.235 174.909 176.117 0.044 0.000 1.036 91 I CA -0.548 60.817 61.300 0.108 0.000 1.074 91 I CB 1.703 39.805 38.000 0.170 0.000 1.258 91 I HN 0.477 nan 8.210 nan 0.000 0.430 92 A N 4.057 126.894 122.820 0.028 0.000 2.593 92 A HA 0.833 5.153 4.320 -0.001 0.000 0.290 92 A C -1.406 176.117 177.584 -0.102 0.000 1.126 92 A CA -0.519 51.469 52.037 -0.082 0.000 0.695 92 A CB 1.846 20.776 19.000 -0.117 0.000 1.290 92 A HN 0.560 nan 8.150 nan 0.000 0.414 93 S N -0.654 114.910 115.700 -0.228 0.000 2.500 93 S HA 0.663 5.132 4.470 -0.001 0.000 0.301 93 S C -0.778 173.630 174.600 -0.319 0.000 1.092 93 S CA -0.392 57.670 58.200 -0.230 0.000 1.030 93 S CB 1.056 64.124 63.200 -0.220 0.000 1.031 93 S HN 0.861 nan 8.310 nan 0.000 0.483 94 c N 2.291 120.546 118.600 -0.576 0.000 2.707 94 c HA 0.967 5.537 4.570 -0.001 0.000 0.313 94 c C 0.082 173.835 174.090 -0.562 0.000 1.209 94 c CA -0.823 55.113 56.329 -0.654 0.000 1.635 94 c CB 1.289 43.270 42.510 -0.882 0.000 2.206 94 c HN 0.982 nan 8.230 nan 0.000 0.485 95 S N 0.653 116.214 115.700 -0.232 0.000 2.570 95 S HA 0.961 5.430 4.470 -0.001 0.000 0.270 95 S C -0.892 173.713 174.600 0.009 0.000 1.149 95 S CA -0.200 57.961 58.200 -0.066 0.000 0.837 95 S CB 1.739 64.968 63.200 0.049 0.000 1.124 95 S HN 1.698 nan 8.310 nan 0.000 0.465 96 A N 1.008 123.859 122.820 0.051 0.000 2.533 96 A HA 0.786 5.106 4.320 -0.001 0.000 0.293 96 A C 0.650 178.260 177.584 0.042 0.000 1.228 96 A CA -0.659 51.413 52.037 0.059 0.000 0.689 96 A CB 0.237 19.293 19.000 0.092 0.000 1.303 96 A HN 0.764 nan 8.150 nan 0.000 0.444 97 K N 0.546 120.967 120.400 0.035 0.000 2.103 97 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 97 K C 1.033 177.651 176.600 0.030 0.000 1.048 97 K CA 2.177 58.476 56.287 0.020 0.000 0.930 97 K CB -0.518 31.994 32.500 0.018 0.000 0.716 97 K HN 0.840 nan 8.250 nan 0.000 0.444 98 D N -1.562 118.869 120.400 0.050 0.000 2.369 98 D HA 0.189 4.828 4.640 -0.001 0.000 0.211 98 D C 0.504 176.856 176.300 0.086 0.000 1.077 98 D CA -0.056 53.979 54.000 0.058 0.000 0.842 98 D CB 0.210 41.042 40.800 0.054 0.000 0.947 98 D HN 0.372 nan 8.370 nan 0.000 0.509 99 I N -0.592 120.044 120.570 0.111 0.000 2.842 99 I HA 0.543 4.713 4.170 -0.001 0.000 0.297 99 I C -1.686 174.554 176.117 0.205 0.000 1.380 99 I CA -0.623 60.782 61.300 0.175 0.000 1.018 99 I CB 2.278 40.398 38.000 0.200 0.000 1.311 99 I HN -0.026 nan 8.210 nan 0.000 0.439 100 G N 5.308 114.268 108.800 0.267 0.000 2.719 100 G HA2 0.766 4.725 3.960 -0.001 0.000 0.298 100 G HA3 0.766 4.725 3.960 -0.001 0.000 0.298 100 G C -1.733 173.373 174.900 0.343 0.000 1.411 100 G CA -0.505 44.716 45.100 0.202 0.000 0.991 100 G HN 0.742 nan 8.290 nan 0.000 0.509 101 F N -0.591 119.443 119.950 0.140 0.000 2.770 101 F HA 0.860 5.387 4.527 0.000 0.000 0.313 101 F C -0.436 175.465 175.800 0.168 0.000 1.154 101 F CA -1.636 56.461 58.000 0.162 0.000 0.923 101 F CB 1.058 40.122 39.000 0.106 0.000 1.301 101 F HN 0.866 nan 8.300 nan 0.000 0.449 102 A N 1.904 124.997 122.820 0.454 0.000 2.337 102 A HA 0.889 5.208 4.320 -0.001 0.000 0.331 102 A C -1.401 176.554 177.584 0.619 0.000 1.137 102 A CA -0.923 51.376 52.037 0.438 0.000 0.807 102 A CB 1.455 20.706 19.000 0.419 0.000 1.250 102 A HN 1.186 nan 8.150 nan 0.000 0.468 103 I N 0.434 121.263 120.570 0.431 0.000 2.619 103 I HA 0.725 4.895 4.170 -0.001 0.000 0.292 103 I C -0.573 175.668 176.117 0.206 0.000 1.100 103 I CA -0.659 60.785 61.300 0.242 0.000 1.043 103 I CB 1.973 40.103 38.000 0.218 0.000 1.239 103 I HN 0.814 nan 8.210 nan 0.000 0.420 104 A N 6.073 128.918 122.820 0.042 0.000 2.374 104 A HA 0.532 4.851 4.320 -0.001 0.000 0.305 104 A C -1.386 176.226 177.584 0.047 0.000 1.053 104 A CA -0.462 51.571 52.037 -0.006 0.000 0.726 104 A CB 0.776 19.530 19.000 -0.411 0.000 1.229 104 A HN 0.846 nan 8.150 nan 0.000 0.431 105 H N 1.551 120.596 119.070 -0.042 0.000 2.652 105 H HA 0.512 5.067 4.556 -0.001 0.000 0.298 105 H C 0.239 175.582 175.328 0.024 0.000 1.076 105 H CA 0.220 56.261 56.048 -0.012 0.000 1.360 105 H CB 1.433 31.215 29.762 0.033 0.000 1.421 105 H HN 0.832 nan 8.280 nan 0.000 0.464 106 A N 3.916 126.781 122.820 0.075 0.000 2.384 106 A HA 0.418 4.738 4.320 -0.001 0.000 0.312 106 A C -0.675 177.003 177.584 0.158 0.000 1.113 106 A CA -0.871 51.298 52.037 0.220 0.000 0.779 106 A CB 1.855 21.112 19.000 0.428 0.000 1.307 106 A HN 0.624 nan 8.150 nan 0.000 0.436 107 Q N 1.131 121.068 119.800 0.228 0.000 2.340 107 Q HA 0.434 4.774 4.340 -0.001 0.000 0.268 107 Q C -1.259 174.881 176.000 0.233 0.000 1.031 107 Q CA -0.514 55.389 55.803 0.167 0.000 0.804 107 Q CB 2.132 30.954 28.738 0.140 0.000 1.286 107 Q HN 0.601 nan 8.270 nan 0.000 0.448 108 I N 4.656 125.346 120.570 0.200 0.000 2.354 108 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 108 I C -2.159 174.064 176.117 0.177 0.000 1.007 108 I CA -2.529 58.920 61.300 0.248 0.000 1.167 108 I CB 0.898 39.096 38.000 0.329 0.000 1.320 108 I HN 0.170 nan 8.210 nan 0.000 0.458 109 P HA 0.205 nan 4.420 nan 0.000 0.271 109 P C -2.646 174.720 177.300 0.111 0.000 1.233 109 P CA -1.513 61.663 63.100 0.128 0.000 0.789 109 P CB -0.558 31.227 31.700 0.141 0.000 0.951 110 P HA -0.040 nan 4.420 nan 0.000 0.261 110 P C 1.156 178.496 177.300 0.067 0.000 1.173 110 P CA 1.717 64.857 63.100 0.066 0.000 0.760 110 P CB -0.413 31.314 31.700 0.045 0.000 0.783 111 G N 1.980 110.820 108.800 0.066 0.000 2.220 111 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.269 111 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.269 111 G C 0.696 175.632 174.900 0.060 0.000 0.977 111 G CA 0.060 45.191 45.100 0.053 0.000 0.634 111 G HN 0.903 nan 8.290 nan 0.000 0.539 112 G N -0.471 108.383 108.800 0.089 0.000 2.569 112 G HA2 0.734 4.693 3.960 -0.001 0.000 0.249 112 G HA3 0.734 4.693 3.960 -0.001 0.000 0.249 112 G C 0.596 175.540 174.900 0.072 0.000 1.216 112 G CA 0.911 46.057 45.100 0.076 0.000 0.845 112 G HN 1.933 nan 8.290 nan 0.000 0.568 113 G N 0.693 109.456 108.800 -0.061 0.000 2.335 113 G HA2 0.301 4.260 3.960 -0.001 0.000 0.592 113 G HA3 0.301 4.260 3.960 -0.001 0.000 0.592 113 G C -3.302 171.430 174.900 -0.281 0.000 1.442 113 G CA -0.535 44.307 45.100 -0.430 0.000 0.976 113 G HN 0.684 nan 8.290 nan 0.000 0.652 114 P HA 0.466 nan 4.420 nan 0.000 0.282 114 P C 0.287 177.693 177.300 0.177 0.000 1.249 114 P CA -0.389 62.767 63.100 0.095 0.000 0.806 114 P CB 0.910 32.803 31.700 0.321 0.000 0.984 115 M N 2.959 122.670 119.600 0.186 0.000 2.198 115 M HA 0.216 4.695 4.480 -0.001 0.000 0.315 115 M C -1.945 174.355 176.300 0.001 0.000 1.134 115 M CA -1.451 53.874 55.300 0.041 0.000 1.171 115 M CB -0.484 32.100 32.600 -0.026 0.000 1.413 115 M HN 0.205 nan 8.290 nan 0.000 0.467 116 P HA -0.042 nan 4.420 nan 0.000 0.264 116 P C -1.379 175.884 177.300 -0.062 0.000 1.183 116 P CA 0.709 63.677 63.100 -0.219 0.000 0.763 116 P CB 0.212 31.682 31.700 -0.383 0.000 0.807 117 H N 1.393 120.427 119.070 -0.061 0.000 2.990 117 H HA 0.635 5.191 4.556 -0.001 0.000 0.336 117 H C -1.423 173.734 175.328 -0.286 0.000 1.306 117 H CA -1.047 54.938 56.048 -0.106 0.000 1.118 117 H CB 0.816 30.473 29.762 -0.175 0.000 1.856 117 H HN 0.149 nan 8.280 nan 0.000 0.538 118 I N 1.636 122.060 120.570 -0.243 0.000 2.582 118 I HA 0.239 4.408 4.170 -0.001 0.000 0.292 118 I C -0.420 175.438 176.117 -0.432 0.000 1.066 118 I CA -0.670 60.406 61.300 -0.374 0.000 1.053 118 I CB 2.293 40.122 38.000 -0.286 0.000 1.241 118 I HN 0.441 nan 8.210 nan 0.000 0.421 119 H N 4.766 123.650 119.070 -0.310 0.000 2.472 119 H HA 0.284 4.840 4.556 -0.001 0.000 0.335 119 H C -0.686 174.304 175.328 -0.563 0.000 1.136 119 H CA -0.073 55.824 56.048 -0.252 0.000 1.264 119 H CB 1.983 31.720 29.762 -0.042 0.000 1.486 119 H HN 0.593 nan 8.280 nan 0.000 0.517 120 Y N 0.085 120.416 120.300 0.050 0.000 2.483 120 Y HA 0.044 4.593 4.550 -0.001 0.000 0.258 120 Y C 1.158 177.274 175.900 0.359 0.000 1.083 120 Y CA 0.043 58.222 58.100 0.132 0.000 1.283 120 Y CB 0.639 39.051 38.460 -0.079 0.000 1.178 120 Y HN 0.432 nan 8.280 nan 0.000 0.515 121 F N -0.255 119.846 119.950 0.251 0.000 2.724 121 F HA 0.348 4.874 4.527 -0.001 0.000 0.306 121 F C 0.252 176.156 175.800 0.173 0.000 1.100 121 F CA -0.823 57.310 58.000 0.221 0.000 1.255 121 F CB 0.025 39.172 39.000 0.246 0.000 1.072 121 F HN -0.159 nan 8.300 nan 0.000 0.589 122 I N -2.851 117.900 120.570 0.302 0.000 2.969 122 I HA 0.511 4.681 4.170 -0.001 0.000 0.307 122 I C -0.789 175.391 176.117 0.104 0.000 1.149 122 I CA -1.162 60.270 61.300 0.220 0.000 1.008 122 I CB 1.540 39.678 38.000 0.230 0.000 1.232 122 I HN -0.284 nan 8.210 nan 0.000 0.435 123 N N 2.405 121.177 118.700 0.121 0.000 2.443 123 N HA 0.382 5.122 4.740 -0.001 0.000 0.295 123 N C -1.171 174.325 175.510 -0.023 0.000 1.076 123 N CA -0.435 52.586 53.050 -0.048 0.000 0.919 123 N CB 1.942 40.404 38.487 -0.043 0.000 1.176 123 N HN 0.785 nan 8.380 nan 0.000 0.487 124 E N 1.233 121.283 120.200 -0.251 0.000 2.199 124 E HA 0.334 4.684 4.350 -0.001 0.000 0.269 124 E C -1.028 175.359 176.600 -0.355 0.000 0.899 124 E CA -0.676 55.597 56.400 -0.212 0.000 0.772 124 E CB 1.568 31.110 29.700 -0.263 0.000 1.155 124 E HN 0.423 nan 8.360 nan 0.000 0.408 125 W N 4.543 125.622 121.300 -0.368 0.000 2.632 125 W HA 0.403 5.063 4.660 -0.001 0.000 0.328 125 W C -0.970 175.238 176.519 -0.519 0.000 1.044 125 W CA -0.732 56.450 57.345 -0.271 0.000 1.225 125 W CB 1.252 30.594 29.460 -0.197 0.000 1.396 125 W HN 0.487 nan 8.180 nan 0.000 0.499 126 F N 1.689 121.684 119.950 0.076 0.000 2.482 126 F HA 0.313 4.840 4.527 -0.000 0.000 0.331 126 F C -0.563 175.223 175.800 -0.023 0.000 1.115 126 F CA -0.748 57.184 58.000 -0.114 0.000 0.955 126 F CB 1.342 40.238 39.000 -0.174 0.000 1.136 126 F HN 0.177 nan 8.300 nan 0.000 0.452 127 W N 3.788 124.974 121.300 -0.190 0.000 2.619 127 W HA 0.540 5.200 4.660 -0.001 0.000 0.327 127 W C -0.893 175.478 176.519 -0.247 0.000 1.027 127 W CA -1.397 55.839 57.345 -0.182 0.000 1.233 127 W CB 1.882 31.227 29.460 -0.193 0.000 1.370 127 W HN 0.489 nan 8.180 nan 0.000 0.453 128 T N 4.600 118.813 114.554 -0.569 0.000 3.042 128 T HA 0.308 4.658 4.350 -0.001 0.000 0.356 128 T C -2.116 172.126 174.700 -0.763 0.000 1.233 128 T CA -1.965 59.782 62.100 -0.587 0.000 1.038 128 T CB 1.436 70.087 68.868 -0.362 0.000 1.089 128 T HN 0.169 nan 8.240 nan 0.000 0.531 129 P HA -0.087 nan 4.420 nan 0.000 0.216 129 P C 0.832 177.863 177.300 -0.447 0.000 1.150 129 P CA 1.173 63.743 63.100 -0.884 0.000 0.843 129 P CB 0.181 31.399 31.700 -0.803 0.000 0.787 130 E N -1.553 118.440 120.200 -0.346 0.000 2.548 130 E HA 0.295 4.645 4.350 -0.001 0.000 0.206 130 E C 1.102 177.592 176.600 -0.183 0.000 1.005 130 E CA 0.038 56.309 56.400 -0.216 0.000 0.951 130 E CB 0.129 29.730 29.700 -0.165 0.000 1.035 130 E HN 0.065 nan 8.360 nan 0.000 0.470 131 G N 0.945 109.613 108.800 -0.220 0.000 2.566 131 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.280 131 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.280 131 G C 0.953 175.763 174.900 -0.150 0.000 1.225 131 G CA 0.006 45.002 45.100 -0.173 0.000 0.966 131 G HN 0.747 nan 8.290 nan 0.000 0.560 132 G N -1.684 107.050 108.800 -0.109 0.000 2.708 132 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.229 132 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.229 132 G C 0.749 175.604 174.900 -0.074 0.000 1.236 132 G CA 0.962 46.014 45.100 -0.080 0.000 0.749 132 G HN 1.666 nan 8.290 nan 0.000 0.515 133 I N 2.396 122.902 120.570 -0.106 0.000 2.710 133 I HA 0.230 4.400 4.170 -0.001 0.000 0.286 133 I C 0.757 176.799 176.117 -0.124 0.000 1.181 133 I CA 0.182 61.424 61.300 -0.096 0.000 1.430 133 I CB 0.971 38.847 38.000 -0.207 0.000 1.367 133 I HN 0.517 nan 8.210 nan 0.000 0.577 134 E N 6.341 126.481 120.200 -0.101 0.000 2.133 134 E HA 0.479 4.828 4.350 -0.001 0.000 0.274 134 E C -1.424 174.904 176.600 -0.455 0.000 0.930 134 E CA -0.691 55.556 56.400 -0.254 0.000 0.770 134 E CB 1.020 30.589 29.700 -0.220 0.000 1.104 134 E HN 0.344 nan 8.360 nan 0.000 0.403 135 L N 3.996 124.916 121.223 -0.504 0.000 2.352 135 L HA 0.537 4.877 4.340 -0.001 0.000 0.269 135 L C -0.775 175.693 176.870 -0.669 0.000 1.034 135 L CA -0.472 54.065 54.840 -0.505 0.000 0.806 135 L CB 0.791 42.609 42.059 -0.401 0.000 1.244 135 L HN 0.488 nan 8.230 nan 0.000 0.447 136 F N 0.252 120.284 119.950 0.137 0.000 2.551 136 F HA 0.613 5.140 4.527 -0.001 0.000 0.316 136 F C -0.083 175.852 175.800 0.224 0.000 1.089 136 F CA -0.601 57.504 58.000 0.173 0.000 0.915 136 F CB 1.490 40.592 39.000 0.170 0.000 1.186 136 F HN 0.359 nan 8.300 nan 0.000 0.456 137 H N 0.321 119.582 119.070 0.318 0.000 3.085 137 H HA 0.391 4.947 4.556 -0.001 0.000 0.356 137 H C -1.156 174.376 175.328 0.341 0.000 1.178 137 H CA -0.531 55.678 56.048 0.270 0.000 1.214 137 H CB 2.491 32.340 29.762 0.145 0.000 1.881 137 H HN 0.703 nan 8.280 nan 0.000 0.538 138 S N 1.376 117.294 115.700 0.363 0.000 2.652 138 S HA 0.161 4.630 4.470 -0.001 0.000 0.270 138 S C 1.260 176.228 174.600 0.614 0.000 1.243 138 S CA 0.156 58.642 58.200 0.478 0.000 0.999 138 S CB 1.509 64.937 63.200 0.379 0.000 0.973 138 S HN 0.716 nan 8.310 nan 0.000 0.544 139 T N -2.115 112.730 114.554 0.485 0.000 3.044 139 T HA 0.171 4.520 4.350 -0.001 0.000 0.255 139 T C 0.584 175.441 174.700 0.261 0.000 1.073 139 T CA 0.167 62.484 62.100 0.362 0.000 1.125 139 T CB -0.350 68.618 68.868 0.167 0.000 0.908 139 T HN 0.666 nan 8.240 nan 0.000 0.480 140 K N 1.661 122.142 120.400 0.136 0.000 2.270 140 K HA 0.214 4.533 4.320 -0.001 0.000 0.276 140 K C -0.397 175.996 176.600 -0.346 0.000 1.023 140 K CA -0.344 55.853 56.287 -0.150 0.000 0.955 140 K CB 0.581 32.929 32.500 -0.253 0.000 0.975 140 K HN 0.334 nan 8.250 nan 0.000 0.471 141 Q N 2.214 121.699 119.800 -0.525 0.000 2.257 141 Q HA 0.253 4.593 4.340 -0.001 0.000 0.262 141 Q C -1.382 174.240 176.000 -0.629 0.000 0.997 141 Q CA -0.730 54.753 55.803 -0.533 0.000 0.873 141 Q CB 1.556 30.006 28.738 -0.481 0.000 1.312 141 Q HN 0.525 nan 8.270 nan 0.000 0.450 142 Y N 1.177 121.373 120.300 -0.173 0.000 2.749 142 Y HA 0.229 4.779 4.550 -0.001 0.000 0.343 142 Y C -1.718 174.081 175.900 -0.169 0.000 1.015 142 Y CA -1.856 56.163 58.100 -0.136 0.000 1.270 142 Y CB 1.063 39.456 38.460 -0.111 0.000 1.097 142 Y HN 0.561 nan 8.280 nan 0.000 0.571 143 P HA -0.043 nan 4.420 nan 0.000 0.236 143 P C -0.038 177.149 177.300 -0.187 0.000 1.177 143 P CA 0.669 63.449 63.100 -0.533 0.000 0.773 143 P CB 0.628 32.116 31.700 -0.352 0.000 0.878 144 N N 0.512 119.183 118.700 -0.049 0.000 2.511 144 N HA 0.185 4.924 4.740 -0.001 0.000 0.249 144 N C 0.892 176.250 175.510 -0.254 0.000 0.971 144 N CA -0.379 52.602 53.050 -0.115 0.000 0.938 144 N CB 0.648 39.078 38.487 -0.095 0.000 1.131 144 N HN -0.203 nan 8.380 nan 0.000 0.505 145 M N 1.964 121.164 119.600 -0.667 0.000 2.260 145 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 145 M C -0.041 175.998 176.300 -0.435 0.000 1.066 145 M CA 1.670 56.377 55.300 -0.989 0.000 1.082 145 M CB 0.264 32.132 32.600 -1.221 0.000 1.388 145 M HN 0.351 nan 8.290 nan 0.000 0.419 146 D N 0.689 120.920 120.400 -0.282 0.000 2.349 146 D HA 0.018 4.658 4.640 -0.001 0.000 0.224 146 D C -0.118 176.099 176.300 -0.139 0.000 1.029 146 D CA 0.589 54.480 54.000 -0.180 0.000 0.879 146 D CB 0.085 40.805 40.800 -0.134 0.000 0.906 146 D HN 0.384 nan 8.370 nan 0.000 0.528 147 E N 1.025 121.143 120.200 -0.137 0.000 2.183 147 E HA 0.244 4.594 4.350 -0.001 0.000 0.250 147 E C 0.097 176.623 176.600 -0.123 0.000 0.901 147 E CA -0.357 55.986 56.400 -0.095 0.000 0.741 147 E CB 1.604 31.273 29.700 -0.052 0.000 1.182 147 E HN 0.175 nan 8.360 nan 0.000 0.425 148 L N 3.549 124.666 121.223 -0.176 0.000 2.436 148 L HA 0.199 4.538 4.340 -0.001 0.000 0.265 148 L C -1.738 174.918 176.870 -0.357 0.000 1.168 148 L CA -1.760 52.884 54.840 -0.327 0.000 0.815 148 L CB 0.265 42.163 42.059 -0.268 0.000 1.109 148 L HN 0.143 nan 8.230 nan 0.000 0.462 149 P HA 0.090 nan 4.420 nan 0.000 0.230 149 P C -0.891 176.251 177.300 -0.264 0.000 1.791 149 P CA 0.090 62.889 63.100 -0.501 0.000 1.020 149 P CB -0.172 30.977 31.700 -0.919 0.000 1.977 150 V N -1.615 118.218 119.914 -0.135 0.000 3.114 150 V HA 0.459 4.579 4.120 -0.001 0.000 0.308 150 V C -0.088 175.995 176.094 -0.017 0.000 1.168 150 V CA -1.374 60.902 62.300 -0.040 0.000 1.015 150 V CB 1.858 33.675 31.823 -0.011 0.000 1.050 150 V HN -0.192 nan 8.190 nan 0.000 0.433 151 V N 3.101 123.019 119.914 0.007 0.000 2.557 151 V HA 0.455 4.574 4.120 -0.001 0.000 0.301 151 V C 1.713 177.808 176.094 0.001 0.000 1.026 151 V CA 2.179 64.484 62.300 0.009 0.000 1.137 151 V CB -0.112 31.722 31.823 0.018 0.000 0.917 151 V HN 1.968 nan 8.190 nan 0.000 0.484 152 G N 3.834 112.632 108.800 -0.004 0.000 2.308 152 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.221 152 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.221 152 G C 0.600 175.489 174.900 -0.019 0.000 1.032 152 G CA 0.247 45.342 45.100 -0.009 0.000 0.623 152 G HN 1.230 nan 8.290 nan 0.000 0.506 153 G N -0.148 108.636 108.800 -0.026 0.000 3.434 153 G HA2 0.632 4.592 3.960 -0.001 0.000 0.192 153 G HA3 0.632 4.592 3.960 -0.001 0.000 0.192 153 G C 1.534 176.423 174.900 -0.018 0.000 1.704 153 G CA 1.453 46.531 45.100 -0.037 0.000 0.936 153 G HN 1.301 nan 8.290 nan 0.000 0.623 154 A N -1.232 121.584 122.820 -0.006 0.000 2.167 154 A HA 0.511 4.830 4.320 -0.001 0.000 0.214 154 A C 1.349 178.973 177.584 0.067 0.000 1.151 154 A CA 1.538 53.608 52.037 0.056 0.000 0.735 154 A CB -0.882 18.237 19.000 0.199 0.000 0.802 154 A HN 2.366 nan 8.150 nan 0.000 0.467 155 G N -0.951 107.867 108.800 0.030 0.000 2.712 155 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.686 155 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.686 155 G C -0.520 174.400 174.900 0.033 0.000 1.181 155 G CA -0.609 44.511 45.100 0.032 0.000 0.762 155 G HN 0.549 nan 8.290 nan 0.000 0.641 156 R N 0.069 120.580 120.500 0.018 0.000 2.694 156 R HA 0.475 4.815 4.340 -0.001 0.000 0.268 156 R C 1.075 177.404 176.300 0.049 0.000 1.061 156 R CA 0.664 56.771 56.100 0.012 0.000 1.133 156 R CB 0.741 31.052 30.300 0.017 0.000 1.020 156 R HN 0.939 nan 8.270 nan 0.000 0.475 157 G N 0.620 109.449 108.800 0.049 0.000 2.537 157 G HA2 0.244 4.204 3.960 -0.001 0.000 0.323 157 G HA3 0.244 4.204 3.960 -0.001 0.000 0.323 157 G C -1.031 173.900 174.900 0.053 0.000 1.207 157 G CA -0.582 44.586 45.100 0.114 0.000 0.976 157 G HN 0.447 nan 8.290 nan 0.000 0.487 158 D N 0.424 120.865 120.400 0.069 0.000 2.232 158 D HA 0.398 5.037 4.640 -0.001 0.000 0.242 158 D C -0.046 176.199 176.300 -0.092 0.000 1.093 158 D CA 0.136 54.111 54.000 -0.042 0.000 0.845 158 D CB 2.287 43.077 40.800 -0.016 0.000 1.124 158 D HN 0.054 nan 8.370 nan 0.000 0.467 159 L N 1.929 123.022 121.223 -0.216 0.000 2.330 159 L HA 0.456 4.796 4.340 -0.001 0.000 0.271 159 L C -0.900 175.725 176.870 -0.407 0.000 1.013 159 L CA -0.980 53.792 54.840 -0.113 0.000 0.816 159 L CB 1.152 43.224 42.059 0.021 0.000 1.287 159 L HN 0.286 nan 8.230 nan 0.000 0.435 160 Y N -0.309 120.135 120.300 0.239 0.000 2.425 160 Y HA 0.367 4.917 4.550 -0.001 0.000 0.344 160 Y C 0.294 176.344 175.900 0.250 0.000 0.969 160 Y CA -0.805 57.419 58.100 0.207 0.000 1.052 160 Y CB 2.242 40.792 38.460 0.150 0.000 1.215 160 Y HN 0.510 nan 8.280 nan 0.000 0.451 161 S N 2.877 118.774 115.700 0.328 0.000 2.617 161 S HA 0.840 5.309 4.470 -0.001 0.000 0.283 161 S C -0.794 173.846 174.600 0.067 0.000 1.189 161 S CA -0.634 57.689 58.200 0.206 0.000 1.036 161 S CB 1.078 64.422 63.200 0.241 0.000 1.014 161 S HN 0.543 nan 8.310 nan 0.000 0.522 162 I N 1.851 122.374 120.570 -0.079 0.000 2.478 162 I HA 0.253 4.423 4.170 -0.001 0.000 0.287 162 I C -0.748 175.293 176.117 -0.127 0.000 1.042 162 I CA -0.665 60.585 61.300 -0.083 0.000 1.067 162 I CB 2.051 39.987 38.000 -0.107 0.000 1.233 162 I HN 0.517 nan 8.210 nan 0.000 0.431 163 Q N 5.124 124.877 119.800 -0.078 0.000 2.421 163 Q HA 0.267 4.607 4.340 -0.001 0.000 0.242 163 Q C 0.070 176.020 176.000 -0.084 0.000 1.024 163 Q CA -0.339 55.416 55.803 -0.079 0.000 0.891 163 Q CB 1.364 30.076 28.738 -0.042 0.000 1.222 163 Q HN 0.759 nan 8.270 nan 0.000 0.483 164 S N 2.205 117.837 115.700 -0.115 0.000 2.579 164 S HA 0.325 4.795 4.470 -0.001 0.000 0.275 164 S C 0.204 174.744 174.600 -0.100 0.000 1.345 164 S CA -0.504 57.626 58.200 -0.118 0.000 1.031 164 S CB 1.473 64.574 63.200 -0.165 0.000 0.892 164 S HN 0.353 nan 8.310 nan 0.000 0.529 165 E N 0.918 121.064 120.200 -0.089 0.000 2.281 165 E HA 0.496 4.846 4.350 -0.001 0.000 0.262 165 E C -2.815 173.719 176.600 -0.110 0.000 0.933 165 E CA -2.528 53.824 56.400 -0.081 0.000 0.809 165 E CB 0.722 30.393 29.700 -0.048 0.000 1.242 165 E HN 0.374 nan 8.360 nan 0.000 0.418 166 P HA -0.016 nan 4.420 nan 0.000 0.261 166 P C -0.370 176.858 177.300 -0.119 0.000 1.183 166 P CA 0.724 63.741 63.100 -0.139 0.000 0.761 166 P CB 0.231 31.872 31.700 -0.099 0.000 0.785 167 K N -0.269 120.000 120.400 -0.219 0.000 3.407 167 K HA -0.267 4.053 4.320 -0.001 0.000 0.312 167 K C 0.432 177.104 176.600 0.120 0.000 1.302 167 K CA 0.693 56.943 56.287 -0.062 0.000 0.931 167 K CB -1.237 31.350 32.500 0.145 0.000 1.257 167 K HN 0.597 nan 8.250 nan 0.000 0.454 168 Q N 1.151 120.941 119.800 -0.016 0.000 2.337 168 Q HA 0.277 4.617 4.340 -0.001 0.000 0.270 168 Q C -0.879 175.231 176.000 0.184 0.000 1.002 168 Q CA -0.029 55.807 55.803 0.055 0.000 0.888 168 Q CB 0.569 29.300 28.738 -0.011 0.000 1.222 168 Q HN 0.250 nan 8.270 nan 0.000 0.400 169 L N 5.506 126.849 121.223 0.200 0.000 2.319 169 L HA 0.500 4.840 4.340 -0.001 0.000 0.281 169 L C -1.635 175.378 176.870 0.239 0.000 1.005 169 L CA -0.330 54.664 54.840 0.255 0.000 0.828 169 L CB 1.520 43.665 42.059 0.142 0.000 1.227 169 L HN 0.639 nan 8.230 nan 0.000 0.415 170 I N 5.769 126.484 120.570 0.242 0.000 2.378 170 I HA 0.324 4.493 4.170 -0.001 0.000 0.291 170 I C -1.116 175.153 176.117 0.253 0.000 0.992 170 I CA -0.393 61.027 61.300 0.200 0.000 1.154 170 I CB 1.425 39.494 38.000 0.115 0.000 1.315 170 I HN 0.466 nan 8.210 nan 0.000 0.448 171 Y N 5.624 125.889 120.300 -0.059 0.000 2.341 171 Y HA 0.648 5.198 4.550 -0.001 0.000 0.337 171 Y C -0.146 175.623 175.900 -0.218 0.000 1.014 171 Y CA -0.827 57.076 58.100 -0.328 0.000 1.111 171 Y CB 1.753 39.950 38.460 -0.438 0.000 1.194 171 Y HN 0.507 nan 8.280 nan 0.000 0.462 172 S N 8.861 124.111 115.700 -0.750 0.000 2.664 172 S HA 0.522 4.991 4.470 -0.001 0.000 0.262 172 S C -2.936 171.339 174.600 -0.540 0.000 1.229 172 S CA -1.610 56.406 58.200 -0.307 0.000 1.151 172 S CB 0.427 63.841 63.200 0.357 0.000 1.054 172 S HN 0.475 nan 8.310 nan 0.000 0.483 173 P HA 0.107 nan 4.420 nan 0.000 0.270 173 P C -0.272 177.013 177.300 -0.026 0.000 1.223 173 P CA -0.345 62.558 63.100 -0.329 0.000 0.785 173 P CB 0.262 31.933 31.700 -0.047 0.000 0.923 174 N N 1.556 120.173 118.700 -0.139 0.000 2.292 174 N HA -0.155 4.584 4.740 -0.001 0.000 0.242 174 N C -0.038 175.299 175.510 -0.289 0.000 1.243 174 N CA 0.015 52.920 53.050 -0.242 0.000 0.851 174 N CB -0.312 37.928 38.487 -0.412 0.000 1.093 174 N HN 0.672 nan 8.380 nan 0.000 0.450 175 H N -2.432 116.502 119.070 -0.226 0.000 4.059 175 H HA -0.190 4.366 4.556 -0.001 0.000 0.139 175 H C -0.778 174.445 175.328 -0.175 0.000 0.756 175 H CA 0.701 56.577 56.048 -0.288 0.000 1.257 175 H CB -1.331 28.299 29.762 -0.220 0.000 0.775 175 H HN 0.578 nan 8.280 nan 0.000 0.511 176 Y N 1.499 121.786 120.300 -0.021 0.000 2.304 176 Y HA 0.208 4.758 4.550 -0.001 0.000 0.327 176 Y C 0.858 176.630 175.900 -0.215 0.000 1.209 176 Y CA -0.150 57.909 58.100 -0.069 0.000 1.299 176 Y CB 0.627 38.996 38.460 -0.152 0.000 1.249 176 Y HN 0.110 nan 8.280 nan 0.000 0.519 177 M N 5.887 125.505 119.600 0.030 0.000 2.185 177 M HA 0.249 4.728 4.480 -0.001 0.000 0.357 177 M C -0.726 175.457 176.300 -0.195 0.000 1.260 177 M CA 0.201 55.402 55.300 -0.165 0.000 1.124 177 M CB 0.222 32.764 32.600 -0.096 0.000 1.600 177 M HN 0.887 nan 8.290 nan 0.000 0.467 178 H N 1.890 120.837 119.070 -0.205 0.000 2.960 178 H HA 0.903 5.459 4.556 -0.001 0.000 0.323 178 H C -1.170 174.088 175.328 -0.117 0.000 1.326 178 H CA -1.045 54.935 56.048 -0.113 0.000 1.124 178 H CB 1.626 31.370 29.762 -0.029 0.000 1.853 178 H HN 0.802 nan 8.280 nan 0.000 0.536 179 G N -0.070 108.972 108.800 0.404 0.000 2.495 179 G HA2 0.458 4.418 3.960 -0.001 0.000 0.294 179 G HA3 0.458 4.418 3.960 -0.001 0.000 0.294 179 G C -2.027 173.179 174.900 0.510 0.000 1.397 179 G CA -0.501 44.870 45.100 0.453 0.000 0.790 179 G HN 0.821 nan 8.290 nan 0.000 0.486 180 F N -2.098 118.109 119.950 0.428 0.000 2.741 180 F HA 0.874 5.400 4.527 -0.001 0.000 0.313 180 F C -1.636 174.376 175.800 0.354 0.000 1.153 180 F CA -1.400 56.732 58.000 0.220 0.000 0.931 180 F CB 1.721 40.725 39.000 0.008 0.000 1.335 180 F HN 0.815 nan 8.300 nan 0.000 0.460 181 V N 1.477 121.669 119.914 0.463 0.000 3.012 181 V HA 0.470 4.589 4.120 -0.001 0.000 0.307 181 V C -1.642 174.649 176.094 0.328 0.000 1.166 181 V CA -0.696 61.813 62.300 0.349 0.000 0.974 181 V CB 2.077 34.085 31.823 0.308 0.000 1.040 181 V HN 0.992 nan 8.190 nan 0.000 0.428 182 N N 6.752 125.616 118.700 0.272 0.000 2.439 182 N HA 0.411 5.151 4.740 -0.001 0.000 0.243 182 N C -1.784 173.790 175.510 0.106 0.000 1.088 182 N CA -2.008 51.141 53.050 0.165 0.000 0.940 182 N CB 1.590 40.171 38.487 0.158 0.000 1.180 182 N HN 0.484 nan 8.380 nan 0.000 0.505 183 P HA 0.046 nan 4.420 nan 0.000 0.249 183 P C 0.193 177.514 177.300 0.034 0.000 1.229 183 P CA 0.211 63.344 63.100 0.055 0.000 0.788 183 P CB 0.007 31.739 31.700 0.054 0.000 1.072 184 T N -1.843 112.730 114.554 0.032 0.000 2.884 184 T HA 0.282 4.632 4.350 -0.001 0.000 0.277 184 T C 0.617 175.331 174.700 0.022 0.000 0.976 184 T CA -0.474 61.638 62.100 0.020 0.000 0.956 184 T CB 0.824 69.698 68.868 0.010 0.000 1.113 184 T HN -0.126 nan 8.240 nan 0.000 0.554 185 D N -1.022 119.387 120.400 0.015 0.000 2.388 185 D HA 0.201 4.841 4.640 -0.001 0.000 0.221 185 D C -0.085 176.225 176.300 0.017 0.000 1.133 185 D CA -0.404 53.605 54.000 0.016 0.000 0.831 185 D CB -0.127 40.679 40.800 0.011 0.000 0.962 185 D HN 0.557 nan 8.370 nan 0.000 0.502 186 K N -0.402 120.008 120.400 0.018 0.000 2.426 186 K HA 0.404 4.724 4.320 -0.001 0.000 0.251 186 K C -0.568 176.048 176.600 0.026 0.000 0.941 186 K CA -0.758 55.539 56.287 0.016 0.000 0.808 186 K CB 1.961 34.464 32.500 0.005 0.000 1.265 186 K HN -0.197 nan 8.250 nan 0.000 0.432 187 T N 2.575 117.148 114.554 0.032 0.000 2.928 187 T HA 0.146 4.495 4.350 -0.001 0.000 0.305 187 T C -0.034 174.681 174.700 0.024 0.000 1.035 187 T CA 0.125 62.252 62.100 0.045 0.000 1.145 187 T CB 0.042 68.942 68.868 0.053 0.000 0.963 187 T HN 0.239 nan 8.240 nan 0.000 0.545 188 L N 5.699 126.939 121.223 0.028 0.000 2.381 188 L HA 0.507 4.846 4.340 -0.001 0.000 0.268 188 L C -2.137 174.711 176.870 -0.036 0.000 0.997 188 L CA -2.538 52.290 54.840 -0.019 0.000 0.818 188 L CB 2.554 44.592 42.059 -0.035 0.000 1.310 188 L HN 0.406 nan 8.230 nan 0.000 0.416 189 P HA 0.395 nan 4.420 nan 0.000 0.282 189 P C -1.124 176.018 177.300 -0.262 0.000 1.249 189 P CA -0.276 62.737 63.100 -0.145 0.000 0.806 189 P CB 2.371 33.966 31.700 -0.175 0.000 0.984 190 I N 1.054 121.439 120.570 -0.309 0.000 2.841 190 I HA 0.356 4.526 4.170 -0.001 0.000 0.298 190 I C -1.580 174.191 176.117 -0.578 0.000 1.304 190 I CA -1.154 59.836 61.300 -0.515 0.000 1.019 190 I CB 2.462 40.068 38.000 -0.656 0.000 1.282 190 I HN -0.009 nan 8.210 nan 0.000 0.432 191 V N 6.266 125.828 119.914 -0.586 0.000 2.555 191 V HA 0.517 4.637 4.120 -0.001 0.000 0.302 191 V C -0.895 174.795 176.094 -0.672 0.000 1.038 191 V CA -0.416 61.581 62.300 -0.505 0.000 0.887 191 V CB 1.713 33.401 31.823 -0.226 0.000 0.991 191 V HN 0.435 nan 8.190 nan 0.000 0.434 192 F N 2.868 122.542 119.950 -0.460 0.000 2.469 192 F HA 0.743 5.270 4.527 -0.000 0.000 0.332 192 F C -0.059 175.223 175.800 -0.863 0.000 1.103 192 F CA -0.925 56.582 58.000 -0.821 0.000 0.979 192 F CB 2.068 40.217 39.000 -1.419 0.000 1.137 192 F HN 0.151 nan 8.300 nan 0.000 0.463 193 V N 2.136 121.716 119.914 -0.556 0.000 2.531 193 V HA 0.344 4.464 4.120 -0.001 0.000 0.301 193 V C -1.221 174.756 176.094 -0.194 0.000 1.034 193 V CA -1.004 61.082 62.300 -0.358 0.000 0.865 193 V CB 1.837 33.444 31.823 -0.361 0.000 0.995 193 V HN 0.680 nan 8.190 nan 0.000 0.424 194 W N 5.530 126.967 121.300 0.229 0.000 2.393 194 W HA 0.546 5.206 4.660 -0.000 0.000 0.315 194 W C -0.284 176.405 176.519 0.284 0.000 1.009 194 W CA -0.872 56.599 57.345 0.211 0.000 1.313 194 W CB 1.771 31.317 29.460 0.144 0.000 1.269 194 W HN 0.484 nan 8.180 nan 0.000 0.420 195 M N 4.137 124.051 119.600 0.524 0.000 2.180 195 M HA 0.365 4.844 4.480 -0.001 0.000 0.350 195 M C 0.601 177.127 176.300 0.377 0.000 1.125 195 M CA -0.590 54.986 55.300 0.460 0.000 1.031 195 M CB 1.422 34.313 32.600 0.484 0.000 1.623 195 M HN 0.365 nan 8.290 nan 0.000 0.451 196 R N 4.314 125.018 120.500 0.340 0.000 2.502 196 R HA -0.018 4.321 4.340 -0.001 0.000 0.292 196 R C -0.305 176.141 176.300 0.243 0.000 0.998 196 R CA 0.207 56.474 56.100 0.279 0.000 1.056 196 R CB 0.239 30.692 30.300 0.254 0.000 0.939 196 R HN 0.876 nan 8.270 nan 0.000 0.411 197 N N 3.085 121.920 118.700 0.225 0.000 2.620 197 N HA -0.005 4.735 4.740 -0.001 0.000 0.307 197 N C 0.107 175.707 175.510 0.149 0.000 1.316 197 N CA -0.241 52.921 53.050 0.186 0.000 0.931 197 N CB 0.137 38.726 38.487 0.170 0.000 1.116 197 N HN 0.511 nan 8.380 nan 0.000 0.573 198 E N -1.363 118.914 120.200 0.128 0.000 2.268 198 E HA -0.043 4.306 4.350 -0.001 0.000 0.195 198 E C 1.141 177.798 176.600 0.094 0.000 0.995 198 E CA 1.285 57.748 56.400 0.105 0.000 0.836 198 E CB -0.111 29.647 29.700 0.096 0.000 0.763 198 E HN 0.512 nan 8.360 nan 0.000 0.491 199 V N -3.704 116.278 119.914 0.113 0.000 3.432 199 V HA 0.501 4.621 4.120 -0.001 0.000 0.298 199 V C 0.740 176.841 176.094 0.012 0.000 1.464 199 V CA -0.176 62.179 62.300 0.091 0.000 1.046 199 V CB -0.030 31.888 31.823 0.158 0.000 0.887 199 V HN 0.051 nan 8.190 nan 0.000 0.441 200 A N 3.337 126.158 122.820 0.002 0.000 2.511 200 A HA 0.569 4.888 4.320 -0.001 0.000 0.242 200 A C -1.368 176.054 177.584 -0.270 0.000 1.069 200 A CA -0.454 51.444 52.037 -0.232 0.000 0.763 200 A CB -0.564 18.443 19.000 0.012 0.000 1.001 200 A HN 0.542 nan 8.150 nan 0.000 0.498 201 P HA 0.173 nan 4.420 nan 0.000 0.273 201 P C -0.771 176.378 177.300 -0.252 0.000 1.250 201 P CA -0.316 62.556 63.100 -0.380 0.000 0.793 201 P CB 0.451 31.822 31.700 -0.550 0.000 1.011 202 D N -0.304 119.960 120.400 -0.227 0.000 2.295 202 D HA 0.325 4.965 4.640 -0.001 0.000 0.248 202 D C -0.882 175.300 176.300 -0.197 0.000 1.154 202 D CA -0.107 53.858 54.000 -0.058 0.000 0.857 202 D CB -0.260 40.550 40.800 0.018 0.000 1.117 202 D HN 0.043 nan 8.370 nan 0.000 0.468 203 F N 3.328 123.279 119.950 0.001 0.000 2.509 203 F HA 0.363 4.891 4.527 0.000 0.000 0.334 203 F C -1.039 174.655 175.800 -0.177 0.000 1.060 203 F CA -2.021 55.965 58.000 -0.023 0.000 0.997 203 F CB 1.136 40.178 39.000 0.070 0.000 1.271 203 F HN 0.291 nan 8.300 nan 0.000 0.488 204 P HA -0.198 nan 4.420 nan 0.000 0.216 204 P C 0.796 177.705 177.300 -0.650 0.000 1.153 204 P CA 1.880 64.796 63.100 -0.306 0.000 0.858 204 P CB -0.069 31.502 31.700 -0.215 0.000 0.789 205 Y N -2.461 117.699 120.300 -0.233 0.000 2.490 205 Y HA 0.042 4.593 4.550 0.001 0.000 0.281 205 Y C 0.757 176.581 175.900 -0.128 0.000 1.174 205 Y CA 0.175 58.160 58.100 -0.193 0.000 1.295 205 Y CB -0.897 37.529 38.460 -0.057 0.000 1.062 205 Y HN 0.150 nan 8.280 nan 0.000 0.522 206 H N -0.326 118.873 119.070 0.214 0.000 2.820 206 H HA -0.167 4.389 4.556 -0.001 0.000 0.295 206 H C 0.148 175.576 175.328 0.167 0.000 1.187 206 H CA 1.033 57.181 56.048 0.166 0.000 1.144 206 H CB -1.831 27.985 29.762 0.091 0.000 1.354 206 H HN 0.630 nan 8.280 nan 0.000 0.395 207 D N -0.989 119.557 120.400 0.244 0.000 2.433 207 D HA 0.271 4.911 4.640 -0.001 0.000 0.211 207 D C 1.775 178.190 176.300 0.193 0.000 1.114 207 D CA 0.534 54.644 54.000 0.184 0.000 0.837 207 D CB 0.245 41.113 40.800 0.113 0.000 0.984 207 D HN 0.507 nan 8.370 nan 0.000 0.505 208 G N -0.265 108.670 108.800 0.224 0.000 2.195 208 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.246 208 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.246 208 G C 1.177 176.031 174.900 -0.076 0.000 0.984 208 G CA 0.398 45.632 45.100 0.222 0.000 0.633 208 G HN 1.401 nan 8.290 nan 0.000 0.525 209 G N -1.403 107.082 108.800 -0.525 0.000 2.284 209 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.201 209 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.201 209 G C 1.300 175.920 174.900 -0.467 0.000 0.998 209 G CA 0.771 45.168 45.100 -1.172 0.000 0.651 209 G HN 0.577 nan 8.290 nan 0.000 0.489 210 M N 0.465 119.880 119.600 -0.309 0.000 2.132 210 M HA 0.123 4.603 4.480 -0.001 0.000 0.263 210 M C 2.358 178.492 176.300 -0.276 0.000 1.065 210 M CA 1.674 56.724 55.300 -0.416 0.000 1.122 210 M CB -1.005 31.193 32.600 -0.670 0.000 1.365 210 M HN 0.389 nan 8.290 nan 0.000 0.411 211 R N 1.087 121.514 120.500 -0.122 0.000 2.092 211 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 211 R C 1.610 177.869 176.300 -0.069 0.000 1.119 211 R CA 1.526 57.612 56.100 -0.023 0.000 0.970 211 R CB -0.128 30.114 30.300 -0.097 0.000 0.864 211 R HN 0.323 nan 8.270 nan 0.000 0.440 212 E N -0.316 119.834 120.200 -0.084 0.000 2.106 212 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 212 E C 1.617 178.048 176.600 -0.281 0.000 0.984 212 E CA 1.386 57.788 56.400 0.003 0.000 0.806 212 E CB -0.543 29.312 29.700 0.257 0.000 0.750 212 E HN 0.350 nan 8.360 nan 0.000 0.458 213 Y N 0.477 120.249 120.300 -0.881 0.000 2.053 213 Y HA -0.297 4.253 4.550 -0.001 0.000 0.277 213 Y C 1.727 177.170 175.900 -0.762 0.000 1.159 213 Y CA 1.651 58.890 58.100 -1.436 0.000 1.125 213 Y CB -0.630 36.991 38.460 -1.397 0.000 0.969 213 Y HN 0.009 nan 8.280 nan 0.000 0.492 214 F N 0.614 120.263 119.950 -0.501 0.000 2.171 214 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 214 F C 2.806 178.433 175.800 -0.288 0.000 1.090 214 F CA 1.919 59.655 58.000 -0.441 0.000 1.293 214 F CB -1.067 37.816 39.000 -0.195 0.000 1.013 214 F HN 0.188 nan 8.300 nan 0.000 0.486 215 Q N 0.121 119.899 119.800 -0.036 0.000 2.167 215 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 215 Q C 2.215 178.193 176.000 -0.037 0.000 0.970 215 Q CA 1.225 57.022 55.803 -0.010 0.000 0.855 215 Q CB -0.139 28.610 28.738 0.018 0.000 0.911 215 Q HN 0.355 nan 8.270 nan 0.000 0.438 216 A N 0.053 122.814 122.820 -0.099 0.000 1.897 216 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 216 A C 2.001 179.536 177.584 -0.081 0.000 1.181 216 A CA 1.480 53.483 52.037 -0.056 0.000 0.620 216 A CB -0.467 18.524 19.000 -0.016 0.000 0.821 216 A HN 0.419 nan 8.150 nan 0.000 0.443 217 V N -3.441 116.362 119.914 -0.185 0.000 3.307 217 V HA 0.467 4.587 4.120 -0.001 0.000 0.253 217 V C 1.060 177.094 176.094 -0.100 0.000 1.149 217 V CA 0.517 62.730 62.300 -0.144 0.000 1.112 217 V CB -0.687 30.998 31.823 -0.231 0.000 0.777 217 V HN 0.462 nan 8.190 nan 0.000 0.464 218 G N 1.508 110.248 108.800 -0.100 0.000 2.432 218 G HA2 0.713 4.673 3.960 -0.001 0.000 0.331 218 G HA3 0.713 4.673 3.960 -0.001 0.000 0.331 218 G C -3.117 171.767 174.900 -0.027 0.000 1.170 218 G CA -1.653 43.397 45.100 -0.083 0.000 0.943 218 G HN 0.249 nan 8.290 nan 0.000 0.483 219 P HA 0.294 nan 4.420 nan 0.000 0.282 219 P C -0.304 177.024 177.300 0.048 0.000 1.249 219 P CA -0.712 62.406 63.100 0.030 0.000 0.806 219 P CB 1.653 33.380 31.700 0.044 0.000 0.984 220 R N 2.813 123.338 120.500 0.041 0.000 2.623 220 R HA 0.205 4.544 4.340 -0.001 0.000 0.271 220 R C -0.280 176.048 176.300 0.047 0.000 1.043 220 R CA -0.088 56.041 56.100 0.048 0.000 1.083 220 R CB -0.296 30.029 30.300 0.041 0.000 0.974 220 R HN 0.395 nan 8.270 nan 0.000 0.436 221 I N 4.665 125.268 120.570 0.055 0.000 2.337 221 I HA 0.029 4.199 4.170 -0.001 0.000 0.291 221 I C 1.393 177.523 176.117 0.022 0.000 1.046 221 I CA -0.124 61.195 61.300 0.032 0.000 1.324 221 I CB 1.628 39.656 38.000 0.047 0.000 1.409 221 I HN 0.913 nan 8.210 nan 0.000 0.494 222 T N 0.143 114.700 114.554 0.006 0.000 3.057 222 T HA 0.059 4.409 4.350 -0.001 0.000 0.254 222 T C 0.290 174.991 174.700 0.003 0.000 1.094 222 T CA 0.128 62.233 62.100 0.008 0.000 1.088 222 T CB 0.073 68.944 68.868 0.005 0.000 0.934 222 T HN 0.539 nan 8.240 nan 0.000 0.497 223 D N -0.281 120.114 120.400 -0.009 0.000 2.738 223 D HA 0.252 4.891 4.640 -0.001 0.000 0.218 223 D C 0.600 176.885 176.300 -0.025 0.000 1.345 223 D CA -0.603 53.390 54.000 -0.012 0.000 0.943 223 D CB 0.943 41.733 40.800 -0.017 0.000 1.514 223 D HN 0.059 nan 8.370 nan 0.000 0.585 224 L N 2.570 123.787 121.223 -0.010 0.000 2.191 224 L HA -0.041 4.298 4.340 -0.001 0.000 0.212 224 L C 1.518 178.371 176.870 -0.029 0.000 1.103 224 L CA 0.671 55.504 54.840 -0.012 0.000 0.769 224 L CB -0.144 41.924 42.059 0.015 0.000 0.908 224 L HN 0.359 nan 8.230 nan 0.000 0.438 225 N N -0.214 118.471 118.700 -0.025 0.000 2.467 225 N HA -0.058 4.682 4.740 -0.001 0.000 0.184 225 N C 0.307 175.791 175.510 -0.044 0.000 1.106 225 N CA 0.480 53.513 53.050 -0.028 0.000 0.892 225 N CB -0.061 38.416 38.487 -0.016 0.000 0.969 225 N HN 0.195 nan 8.380 nan 0.000 0.454 226 N N 0.572 119.237 118.700 -0.057 0.000 2.726 226 N HA 0.189 4.928 4.740 -0.001 0.000 0.253 226 N C -1.150 174.298 175.510 -0.103 0.000 1.530 226 N CA -0.174 52.835 53.050 -0.068 0.000 0.772 226 N CB 0.113 38.573 38.487 -0.044 0.000 1.220 226 N HN -0.074 nan 8.380 nan 0.000 0.508 227 L N 1.529 122.651 121.223 -0.168 0.000 2.483 227 L HA 0.348 4.687 4.340 -0.001 0.000 0.275 227 L C -1.385 175.337 176.870 -0.246 0.000 1.220 227 L CA -1.231 53.435 54.840 -0.289 0.000 0.833 227 L CB 0.163 41.895 42.059 -0.545 0.000 1.102 227 L HN 0.329 nan 8.230 nan 0.000 0.490 228 P HA 0.083 nan 4.420 nan 0.000 0.275 228 P C -0.909 176.342 177.300 -0.082 0.000 1.228 228 P CA -0.409 62.631 63.100 -0.100 0.000 0.786 228 P CB 0.577 32.262 31.700 -0.025 0.000 0.927 229 E N 1.974 122.155 120.200 -0.032 0.000 2.344 229 E HA 0.162 4.512 4.350 -0.001 0.000 0.270 229 E C 0.242 176.869 176.600 0.045 0.000 1.021 229 E CA -0.284 56.120 56.400 0.006 0.000 0.887 229 E CB 0.560 30.259 29.700 -0.002 0.000 0.997 229 E HN 0.412 nan 8.360 nan 0.000 0.429 230 L N 2.339 123.610 121.223 0.080 0.000 2.439 230 L HA 0.108 4.447 4.340 -0.001 0.000 0.269 230 L C 1.192 178.072 176.870 0.016 0.000 1.179 230 L CA -0.065 54.804 54.840 0.048 0.000 0.828 230 L CB 0.343 42.416 42.059 0.023 0.000 1.106 230 L HN 0.546 nan 8.230 nan 0.000 0.467 231 T N -2.164 112.392 114.554 0.003 0.000 2.944 231 T HA 0.245 4.595 4.350 -0.001 0.000 0.284 231 T C 0.905 175.602 174.700 -0.004 0.000 1.010 231 T CA -0.909 61.192 62.100 0.001 0.000 1.025 231 T CB 1.261 70.132 68.868 0.004 0.000 1.079 231 T HN 0.441 nan 8.240 nan 0.000 0.516 232 N N 0.820 119.520 118.700 0.000 0.000 2.149 232 N HA -0.085 4.655 4.740 -0.001 0.000 0.188 232 N C 2.176 177.690 175.510 0.008 0.000 1.019 232 N CA 1.556 54.608 53.050 0.003 0.000 0.857 232 N CB -0.929 37.560 38.487 0.004 0.000 0.997 232 N HN 0.839 nan 8.380 nan 0.000 0.426 233 A N 1.047 123.873 122.820 0.009 0.000 1.933 233 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 233 A C 2.193 179.787 177.584 0.016 0.000 1.175 233 A CA 1.316 53.362 52.037 0.015 0.000 0.628 233 A CB -0.532 18.476 19.000 0.014 0.000 0.814 233 A HN 0.343 nan 8.150 nan 0.000 0.444 234 Q N -0.810 118.992 119.800 0.004 0.000 2.046 234 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 234 Q C 2.413 178.415 176.000 0.003 0.000 0.975 234 Q CA 1.410 57.209 55.803 -0.006 0.000 0.836 234 Q CB -0.175 28.544 28.738 -0.031 0.000 0.896 234 Q HN 0.577 nan 8.270 nan 0.000 0.428 235 R N 0.107 120.599 120.500 -0.014 0.000 2.081 235 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 235 R C 2.261 178.605 176.300 0.072 0.000 1.131 235 R CA 1.176 57.275 56.100 -0.003 0.000 0.960 235 R CB -0.354 29.930 30.300 -0.027 0.000 0.856 235 R HN 0.221 nan 8.270 nan 0.000 0.436 236 A N 1.036 123.888 122.820 0.053 0.000 1.902 236 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 236 A C 2.320 179.951 177.584 0.079 0.000 1.181 236 A CA 1.670 53.743 52.037 0.060 0.000 0.623 236 A CB -0.492 18.532 19.000 0.040 0.000 0.818 236 A HN 0.400 nan 8.150 nan 0.000 0.443 237 A N -1.560 121.307 122.820 0.078 0.000 1.968 237 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 237 A C 1.952 179.605 177.584 0.115 0.000 1.169 237 A CA 1.301 53.386 52.037 0.081 0.000 0.638 237 A CB -0.680 18.354 19.000 0.056 0.000 0.812 237 A HN 0.578 nan 8.150 nan 0.000 0.446 238 F N 1.048 120.966 119.950 -0.053 0.000 2.154 238 F HA -0.201 4.325 4.527 -0.001 0.000 0.301 238 F C 2.407 178.240 175.800 0.056 0.000 1.087 238 F CA 1.245 59.210 58.000 -0.058 0.000 1.274 238 F CB -0.234 38.700 39.000 -0.110 0.000 1.009 238 F HN 0.262 nan 8.300 nan 0.000 0.485 239 A N -0.672 122.211 122.820 0.106 0.000 1.861 239 A HA -0.065 4.255 4.320 -0.001 0.000 0.212 239 A C 2.311 179.890 177.584 -0.008 0.000 1.199 239 A CA 1.421 53.458 52.037 0.001 0.000 0.613 239 A CB -1.313 17.708 19.000 0.036 0.000 0.846 239 A HN 0.428 nan 8.150 nan 0.000 0.446 240 S N -0.289 115.430 115.700 0.033 0.000 2.402 240 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 240 S C 1.382 176.003 174.600 0.036 0.000 1.021 240 S CA 1.346 59.562 58.200 0.028 0.000 0.974 240 S CB -0.264 62.958 63.200 0.036 0.000 0.800 240 S HN 0.482 nan 8.310 nan 0.000 0.484 241 E N 1.258 121.507 120.200 0.081 0.000 2.478 241 E HA 0.306 4.655 4.350 -0.001 0.000 0.194 241 E C 2.130 178.834 176.600 0.173 0.000 1.045 241 E CA 0.642 57.136 56.400 0.156 0.000 0.868 241 E CB -0.225 29.627 29.700 0.254 0.000 0.885 241 E HN 0.663 nan 8.360 nan 0.000 0.505 242 A N 2.141 124.972 122.820 0.018 0.000 1.940 242 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 242 A C -0.335 177.128 177.584 -0.202 0.000 1.176 242 A CA 1.125 53.023 52.037 -0.232 0.000 0.631 242 A CB -1.289 17.466 19.000 -0.408 0.000 0.814 242 A HN 0.143 nan 8.150 nan 0.000 0.446 243 P HA -0.115 nan 4.420 nan 0.000 0.220 243 P C 1.060 178.275 177.300 -0.143 0.000 1.148 243 P CA 1.191 64.189 63.100 -0.169 0.000 0.803 243 P CB -0.060 31.557 31.700 -0.138 0.000 0.782 244 K N -1.446 118.895 120.400 -0.098 0.000 2.211 244 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 244 K C 0.804 177.288 176.600 -0.194 0.000 1.047 244 K CA 1.338 57.521 56.287 -0.174 0.000 0.935 244 K CB -0.384 31.940 32.500 -0.293 0.000 0.728 244 K HN 0.334 nan 8.250 nan 0.000 0.452 245 Y N -0.406 119.900 120.300 0.009 0.000 2.607 245 Y HA 0.238 4.788 4.550 -0.000 0.000 0.266 245 Y C 0.975 176.698 175.900 -0.296 0.000 1.178 245 Y CA -0.140 57.952 58.100 -0.014 0.000 1.226 245 Y CB 0.955 39.233 38.460 -0.304 0.000 1.144 245 Y HN 0.129 nan 8.280 nan 0.000 0.528 246 G N 1.333 109.811 108.800 -0.538 0.000 2.182 246 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.248 246 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.248 246 G C -0.355 174.281 174.900 -0.440 0.000 1.042 246 G CA 0.091 44.492 45.100 -1.166 0.000 0.775 246 G HN 0.376 nan 8.290 nan 0.000 0.501 247 I N -0.333 120.020 120.570 -0.363 0.000 2.533 247 I HA 0.351 4.520 4.170 -0.001 0.000 0.290 247 I C -0.756 175.228 176.117 -0.221 0.000 1.056 247 I CA -1.172 59.919 61.300 -0.348 0.000 1.057 247 I CB 2.025 39.625 38.000 -0.667 0.000 1.240 247 I HN -0.105 nan 8.210 nan 0.000 0.423 248 N N 4.775 123.429 118.700 -0.077 0.000 2.485 248 N HA 0.250 4.989 4.740 -0.001 0.000 0.243 248 N C -0.793 174.742 175.510 0.042 0.000 0.987 248 N CA -0.376 52.660 53.050 -0.024 0.000 0.940 248 N CB 1.427 39.909 38.487 -0.008 0.000 1.122 248 N HN 0.470 nan 8.380 nan 0.000 0.509 249 Q N 1.569 121.341 119.800 -0.047 0.000 2.325 249 Q HA 0.337 4.676 4.340 -0.001 0.000 0.262 249 Q C -0.462 175.428 176.000 -0.183 0.000 0.968 249 Q CA -0.703 55.031 55.803 -0.116 0.000 0.877 249 Q CB 0.745 29.294 28.738 -0.315 0.000 1.253 249 Q HN 0.582 nan 8.270 nan 0.000 0.448 250 S N 2.028 117.435 115.700 -0.489 0.000 2.585 250 S HA 0.216 4.686 4.470 -0.001 0.000 0.273 250 S C 0.658 175.036 174.600 -0.371 0.000 1.339 250 S CA 0.058 57.745 58.200 -0.854 0.000 1.028 250 S CB 1.048 63.373 63.200 -1.457 0.000 0.906 250 S HN 0.761 nan 8.310 nan 0.000 0.528 251 S N -0.184 115.347 115.700 -0.282 0.000 2.524 251 S HA 0.253 4.723 4.470 -0.001 0.000 0.215 251 S C -0.106 174.550 174.600 0.092 0.000 0.986 251 S CA -0.542 57.642 58.200 -0.026 0.000 0.911 251 S CB -0.712 62.529 63.200 0.068 0.000 0.805 251 S HN 0.979 nan 8.310 nan 0.000 0.501 252 Y N -3.161 117.076 120.300 -0.107 0.000 2.562 252 Y HA 0.694 5.243 4.550 -0.001 0.000 0.345 252 Y C 0.365 176.225 175.900 -0.066 0.000 1.045 252 Y CA -2.228 55.846 58.100 -0.043 0.000 1.028 252 Y CB 0.170 38.617 38.460 -0.023 0.000 1.297 252 Y HN -0.125 nan 8.280 nan 0.000 0.463 253 F N 1.946 121.879 119.950 -0.028 0.000 2.126 253 F HA -0.139 4.387 4.527 -0.001 0.000 0.299 253 F C 1.669 177.352 175.800 -0.196 0.000 1.096 253 F CA 1.928 59.852 58.000 -0.127 0.000 1.255 253 F CB 0.214 39.166 39.000 -0.079 0.000 0.997 253 F HN 0.518 nan 8.300 nan 0.000 0.479 254 M N -0.125 119.518 119.600 0.072 0.000 2.494 254 M HA -0.003 4.476 4.480 -0.001 0.000 0.232 254 M C 1.772 177.963 176.300 -0.181 0.000 1.137 254 M CA 0.426 55.726 55.300 0.000 0.000 1.012 254 M CB -1.024 31.679 32.600 0.171 0.000 1.567 254 M HN 0.315 nan 8.290 nan 0.000 0.486 255 E N 0.599 120.374 120.200 -0.709 0.000 2.070 255 E HA -0.223 4.126 4.350 -0.001 0.000 0.197 255 E C 0.657 177.126 176.600 -0.218 0.000 1.004 255 E CA 1.602 57.498 56.400 -0.840 0.000 0.805 255 E CB 0.193 29.028 29.700 -1.442 0.000 0.744 255 E HN 0.410 nan 8.360 nan 0.000 0.451 256 Y N -0.583 119.500 120.300 -0.362 0.000 2.457 256 Y HA 0.244 4.793 4.550 -0.001 0.000 0.263 256 Y C -0.106 175.662 175.900 -0.221 0.000 1.164 256 Y CA -0.300 57.628 58.100 -0.287 0.000 1.274 256 Y CB 0.605 38.860 38.460 -0.343 0.000 1.097 256 Y HN -0.180 nan 8.280 nan 0.000 0.523 257 V N 0.458 120.340 119.914 -0.053 0.000 2.448 257 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 257 V C 0.497 176.579 176.094 -0.021 0.000 1.025 257 V CA -0.729 61.533 62.300 -0.064 0.000 0.859 257 V CB 1.862 33.605 31.823 -0.134 0.000 0.988 257 V HN 0.036 nan 8.190 nan 0.000 0.431 258 N N 2.639 121.332 118.700 -0.012 0.000 2.245 258 N HA 0.036 4.775 4.740 -0.001 0.000 0.185 258 N C 0.664 176.167 175.510 -0.011 0.000 1.036 258 N CA 1.274 54.324 53.050 -0.000 0.000 0.857 258 N CB 0.437 38.929 38.487 0.010 0.000 1.015 258 N HN 0.875 nan 8.380 nan 0.000 0.436 259 T N -1.854 112.677 114.554 -0.038 0.000 2.896 259 T HA 0.642 4.992 4.350 -0.001 0.000 0.297 259 T C -0.641 174.000 174.700 -0.100 0.000 1.108 259 T CA -0.827 61.240 62.100 -0.055 0.000 1.004 259 T CB 1.615 70.449 68.868 -0.057 0.000 1.159 259 T HN 0.002 nan 8.240 nan 0.000 0.499 260 I N 1.876 122.401 120.570 -0.076 0.000 2.447 260 I HA 0.543 4.712 4.170 -0.001 0.000 0.287 260 I C -0.188 175.902 176.117 -0.044 0.000 1.023 260 I CA -0.758 60.501 61.300 -0.069 0.000 1.083 260 I CB 2.028 40.024 38.000 -0.008 0.000 1.245 260 I HN 0.768 nan 8.210 nan 0.000 0.434 261 S N 3.152 118.798 115.700 -0.091 0.000 2.536 261 S HA 0.339 4.809 4.470 -0.001 0.000 0.298 261 S C 0.139 174.823 174.600 0.139 0.000 1.083 261 S CA -0.709 57.501 58.200 0.016 0.000 0.995 261 S CB 1.337 64.541 63.200 0.006 0.000 1.058 261 S HN 0.708 nan 8.310 nan 0.000 0.488 262 D N 1.569 122.054 120.400 0.142 0.000 2.328 262 D HA 0.167 4.807 4.640 -0.001 0.000 0.221 262 D C 0.396 176.785 176.300 0.149 0.000 1.072 262 D CA 0.004 54.091 54.000 0.145 0.000 0.850 262 D CB -0.405 40.456 40.800 0.101 0.000 0.922 262 D HN 0.487 nan 8.370 nan 0.000 0.516 263 K N 1.025 121.542 120.400 0.196 0.000 2.299 263 K HA 0.459 4.778 4.320 -0.001 0.000 0.268 263 K C -0.460 176.237 176.600 0.162 0.000 1.075 263 K CA -0.844 55.536 56.287 0.154 0.000 0.936 263 K CB 0.015 32.597 32.500 0.136 0.000 1.228 263 K HN 0.212 nan 8.250 nan 0.000 0.454 264 L N 4.166 125.440 121.223 0.084 0.000 2.369 264 L HA 0.387 4.726 4.340 -0.001 0.000 0.279 264 L C -2.376 174.434 176.870 -0.100 0.000 1.108 264 L CA -1.862 52.989 54.840 0.019 0.000 0.852 264 L CB 0.904 42.975 42.059 0.019 0.000 1.169 264 L HN 0.448 nan 8.230 nan 0.000 0.452 265 P HA 0.205 nan 4.420 nan 0.000 0.271 265 P C 0.159 177.371 177.300 -0.147 0.000 1.216 265 P CA -0.109 62.845 63.100 -0.242 0.000 0.776 265 P CB 1.067 32.524 31.700 -0.404 0.000 0.881 266 A N 3.287 126.048 122.820 -0.097 0.000 1.978 266 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 266 A C 1.965 179.506 177.584 -0.073 0.000 1.170 266 A CA 1.911 53.906 52.037 -0.070 0.000 0.636 266 A CB -1.147 17.824 19.000 -0.047 0.000 0.810 266 A HN 0.763 nan 8.150 nan 0.000 0.448 267 Q N -0.570 119.187 119.800 -0.072 0.000 2.291 267 Q HA -0.076 4.263 4.340 -0.001 0.000 0.206 267 Q C 1.729 177.683 176.000 -0.076 0.000 0.976 267 Q CA 1.723 57.498 55.803 -0.047 0.000 0.875 267 Q CB -0.443 28.287 28.738 -0.012 0.000 0.927 267 Q HN 0.679 nan 8.270 nan 0.000 0.450 268 I N 0.792 121.284 120.570 -0.131 0.000 2.494 268 I HA -0.014 4.155 4.170 -0.001 0.000 0.250 268 I C 2.468 178.455 176.117 -0.216 0.000 1.112 268 I CA 0.561 61.722 61.300 -0.232 0.000 1.438 268 I CB -0.301 37.551 38.000 -0.247 0.000 1.111 268 I HN 0.277 nan 8.210 nan 0.000 0.431 269 A N 1.091 123.827 122.820 -0.141 0.000 1.978 269 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 269 A C 2.163 179.698 177.584 -0.082 0.000 1.170 269 A CA 1.617 53.596 52.037 -0.098 0.000 0.636 269 A CB -0.420 18.541 19.000 -0.064 0.000 0.810 269 A HN 0.337 nan 8.150 nan 0.000 0.448 270 K N -0.616 119.735 120.400 -0.083 0.000 2.459 270 K HA 0.231 4.550 4.320 -0.001 0.000 0.193 270 K C -0.240 176.318 176.600 -0.070 0.000 1.030 270 K CA -0.229 56.016 56.287 -0.070 0.000 1.026 270 K CB -0.141 32.327 32.500 -0.053 0.000 0.809 270 K HN 0.419 nan 8.250 nan 0.000 0.504 271 L N 2.600 123.775 121.223 -0.079 0.000 2.499 271 L HA -0.039 4.301 4.340 -0.001 0.000 0.273 271 L C 0.080 176.971 176.870 0.035 0.000 1.195 271 L CA 0.384 55.208 54.840 -0.026 0.000 0.882 271 L CB 0.082 42.060 42.059 -0.136 0.000 1.133 271 L HN 0.011 nan 8.230 nan 0.000 0.483 272 K N 1.338 121.772 120.400 0.057 0.000 2.587 272 K HA 0.460 4.779 4.320 -0.001 0.000 0.276 272 K C -1.118 175.294 176.600 -0.313 0.000 0.956 272 K CA -1.130 55.102 56.287 -0.091 0.000 0.857 272 K CB 1.815 34.193 32.500 -0.203 0.000 1.431 272 K HN 0.538 nan 8.250 nan 0.000 0.420 273 N N 0.306 118.703 118.700 -0.506 0.000 2.732 273 N HA 0.225 4.965 4.740 -0.001 0.000 0.235 273 N C -0.859 174.610 175.510 -0.069 0.000 1.466 273 N CA -0.289 52.490 53.050 -0.451 0.000 0.751 273 N CB 1.099 38.939 38.487 -1.078 0.000 1.317 273 N HN 0.674 nan 8.380 nan 0.000 0.525 274 D N 0.566 120.949 120.400 -0.029 0.000 2.183 274 D HA -0.087 4.553 4.640 -0.001 0.000 0.203 274 D C 1.664 177.930 176.300 -0.057 0.000 0.969 274 D CA 0.782 54.782 54.000 0.000 0.000 0.842 274 D CB 0.450 41.323 40.800 0.123 0.000 0.957 274 D HN 0.580 nan 8.370 nan 0.000 0.484 275 K N 0.800 121.178 120.400 -0.038 0.000 2.032 275 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 275 K C 1.209 177.761 176.600 -0.081 0.000 1.048 275 K CA 1.493 57.756 56.287 -0.041 0.000 0.927 275 K CB 0.118 32.607 32.500 -0.019 0.000 0.712 275 K HN -0.103 nan 8.250 nan 0.000 0.441 276 D N 0.811 121.173 120.400 -0.063 0.000 2.144 276 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 276 D C 1.915 177.968 176.300 -0.411 0.000 0.978 276 D CA 0.705 54.637 54.000 -0.115 0.000 0.833 276 D CB -0.183 40.673 40.800 0.094 0.000 0.961 276 D HN 0.165 nan 8.370 nan 0.000 0.470 277 L N 1.455 122.308 121.223 -0.617 0.000 2.046 277 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 277 L C 1.917 178.444 176.870 -0.572 0.000 1.077 277 L CA 1.769 56.026 54.840 -0.971 0.000 0.747 277 L CB -0.469 40.839 42.059 -1.251 0.000 0.896 277 L HN -0.060 nan 8.230 nan 0.000 0.432 278 E N -0.847 119.167 120.200 -0.309 0.000 2.118 278 E HA -0.243 4.106 4.350 -0.001 0.000 0.195 278 E C 2.252 178.761 176.600 -0.151 0.000 0.992 278 E CA 1.356 57.678 56.400 -0.130 0.000 0.804 278 E CB -0.102 29.581 29.700 -0.027 0.000 0.741 278 E HN 0.478 nan 8.360 nan 0.000 0.458 279 R N 0.081 120.478 120.500 -0.171 0.000 2.073 279 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 279 R C 2.372 178.570 176.300 -0.170 0.000 1.134 279 R CA 1.549 57.574 56.100 -0.126 0.000 0.952 279 R CB -0.227 30.019 30.300 -0.090 0.000 0.850 279 R HN 0.213 nan 8.270 nan 0.000 0.433 280 M N 0.055 119.431 119.600 -0.373 0.000 2.175 280 M HA -0.121 4.359 4.480 -0.001 0.000 0.264 280 M C 2.232 178.307 176.300 -0.374 0.000 1.063 280 M CA 1.179 56.108 55.300 -0.619 0.000 1.119 280 M CB -0.041 31.789 32.600 -1.282 0.000 1.377 280 M HN 0.004 nan 8.290 nan 0.000 0.415 281 V N -0.048 119.684 119.914 -0.303 0.000 2.343 281 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 281 V C 2.371 178.437 176.094 -0.047 0.000 1.051 281 V CA 2.264 64.472 62.300 -0.152 0.000 1.036 281 V CB -0.747 31.008 31.823 -0.114 0.000 0.654 281 V HN 0.526 nan 8.190 nan 0.000 0.451 282 E N -0.265 119.908 120.200 -0.045 0.000 2.085 282 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 282 E C 2.166 178.801 176.600 0.058 0.000 0.994 282 E CA 1.678 58.080 56.400 0.003 0.000 0.801 282 E CB -0.394 29.303 29.700 -0.005 0.000 0.743 282 E HN 0.533 nan 8.360 nan 0.000 0.453 283 V N 0.533 120.505 119.914 0.096 0.000 2.295 283 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 283 V C 2.570 178.801 176.094 0.228 0.000 1.049 283 V CA 2.160 64.575 62.300 0.192 0.000 1.024 283 V CB -0.543 31.479 31.823 0.332 0.000 0.648 283 V HN 0.468 nan 8.190 nan 0.000 0.447 284 I N -0.182 120.527 120.570 0.231 0.000 2.163 284 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 284 I C 2.557 178.796 176.117 0.203 0.000 1.085 284 I CA 1.780 63.217 61.300 0.229 0.000 1.347 284 I CB -0.420 37.678 38.000 0.163 0.000 1.044 284 I HN 0.366 nan 8.210 nan 0.000 0.408 285 E N 0.773 121.043 120.200 0.117 0.000 2.072 285 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 285 E C 2.370 179.014 176.600 0.072 0.000 0.985 285 E CA 1.231 57.676 56.400 0.074 0.000 0.801 285 E CB -0.199 29.519 29.700 0.031 0.000 0.750 285 E HN 0.521 nan 8.360 nan 0.000 0.452 286 A N 1.161 124.035 122.820 0.089 0.000 1.883 286 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 286 A C 2.013 179.647 177.584 0.084 0.000 1.186 286 A CA 1.345 53.427 52.037 0.074 0.000 0.624 286 A CB -0.852 18.200 19.000 0.086 0.000 0.822 286 A HN 0.378 nan 8.150 nan 0.000 0.444 287 F N 1.511 121.482 119.950 0.034 0.000 2.126 287 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 287 F C 1.845 177.658 175.800 0.021 0.000 1.096 287 F CA 2.162 60.180 58.000 0.030 0.000 1.255 287 F CB -0.282 38.740 39.000 0.037 0.000 0.997 287 F HN 0.205 nan 8.300 nan 0.000 0.479 288 N N 0.489 119.160 118.700 -0.048 0.000 2.381 288 N HA -0.074 4.666 4.740 -0.001 0.000 0.182 288 N C 1.679 177.087 175.510 -0.170 0.000 1.025 288 N CA 0.792 53.757 53.050 -0.141 0.000 0.888 288 N CB -0.315 38.192 38.487 0.033 0.000 0.965 288 N HN 0.425 nan 8.380 nan 0.000 0.438 289 R N -0.637 119.791 120.500 -0.121 0.000 2.275 289 R HA 0.104 4.443 4.340 -0.001 0.000 0.199 289 R C 0.923 177.146 176.300 -0.129 0.000 0.989 289 R CA 0.656 56.698 56.100 -0.096 0.000 1.016 289 R CB 0.281 30.553 30.300 -0.047 0.000 0.918 289 R HN 0.221 nan 8.270 nan 0.000 0.473 290 G N 1.183 109.856 108.800 -0.211 0.000 2.179 290 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.220 290 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.220 290 G C -0.195 174.635 174.900 -0.115 0.000 0.990 290 G CA -0.076 44.902 45.100 -0.204 0.000 0.646 290 G HN 0.369 nan 8.290 nan 0.000 0.517 291 D N 0.884 121.243 120.400 -0.068 0.000 2.502 291 D HA 0.121 4.761 4.640 -0.001 0.000 0.249 291 D C 1.300 177.618 176.300 0.029 0.000 1.188 291 D CA 0.216 54.213 54.000 -0.005 0.000 0.890 291 D CB 0.616 41.430 40.800 0.023 0.000 1.140 291 D HN 0.156 nan 8.370 nan 0.000 0.505 292 K N 1.777 122.195 120.400 0.030 0.000 2.444 292 K HA -0.016 4.303 4.320 -0.001 0.000 0.193 292 K C 1.634 178.272 176.600 0.064 0.000 1.024 292 K CA 0.137 56.455 56.287 0.053 0.000 1.077 292 K CB 0.045 32.565 32.500 0.034 0.000 0.833 292 K HN 0.426 nan 8.250 nan 0.000 0.517 293 S N -0.205 115.530 115.700 0.058 0.000 2.522 293 S HA -0.001 4.469 4.470 -0.001 0.000 0.227 293 S C 1.022 175.664 174.600 0.070 0.000 0.986 293 S CA -0.177 58.056 58.200 0.054 0.000 0.929 293 S CB -0.570 62.656 63.200 0.043 0.000 0.769 293 S HN 0.029 nan 8.310 nan 0.000 0.529 294 V N -1.888 118.088 119.914 0.104 0.000 3.046 294 V HA 0.843 4.963 4.120 -0.001 0.000 0.316 294 V C -0.721 175.468 176.094 0.158 0.000 1.104 294 V CA -0.645 61.727 62.300 0.120 0.000 1.006 294 V CB 1.594 33.505 31.823 0.148 0.000 1.058 294 V HN 0.151 nan 8.190 nan 0.000 0.440 295 T N 1.502 116.116 114.554 0.100 0.000 2.848 295 T HA 0.630 4.980 4.350 -0.001 0.000 0.285 295 T C -0.777 173.846 174.700 -0.129 0.000 0.995 295 T CA -0.255 61.895 62.100 0.084 0.000 0.970 295 T CB 1.157 70.073 68.868 0.079 0.000 0.976 295 T HN 1.017 nan 8.240 nan 0.000 0.441 296 c N 2.869 121.204 118.600 -0.442 0.000 2.498 296 c HA 0.976 5.546 4.570 -0.001 0.000 0.316 296 c C 0.278 174.094 174.090 -0.457 0.000 1.209 296 c CA -0.653 55.217 56.329 -0.765 0.000 1.518 296 c CB 0.729 42.299 42.510 -1.566 0.000 2.147 296 c HN 1.140 nan 8.230 nan 0.000 0.483 297 S N 0.000 115.569 115.700 -0.218 0.000 2.498 297 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 297 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 297 S CB 0.000 63.301 63.200 0.169 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517