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 2ite_1_A DATA FIRST_RESID 64 DATA SEQUENCE ATSQPINFQV QKDGSSEKSH XDDYXQHPGK VIKQNNKYYF QTVLNNASFW DATA SEQUENCE KEYKFYNANN QELATTVVND NKKADTRTIN VAVEPGYKSL TTKVHIVVPQ DATA SEQUENCE INYNHRYTTH LEFEKAIPTL A 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.548 177.584 -0.060 0.000 1.274 64 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 64 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 65 T N 1.793 116.301 114.554 -0.077 0.000 2.856 65 T HA 0.841 5.185 4.350 -0.010 0.000 0.283 65 T C -0.067 174.599 174.700 -0.057 0.000 1.008 65 T CA 0.153 62.216 62.100 -0.062 0.000 0.997 65 T CB 1.426 70.254 68.868 -0.067 0.000 0.992 65 T HN 1.783 nan 8.240 nan 0.000 0.454 66 S N 2.312 117.992 115.700 -0.034 0.000 2.579 66 S HA 0.794 5.258 4.470 -0.010 0.000 0.272 66 S C -1.663 172.933 174.600 -0.006 0.000 1.141 66 S CA -0.988 57.199 58.200 -0.021 0.000 0.843 66 S CB 2.174 65.359 63.200 -0.024 0.000 1.122 66 S HN 0.866 nan 8.310 nan 0.000 0.468 67 Q N -0.258 119.546 119.800 0.007 0.000 2.435 67 Q HA 0.670 5.004 4.340 -0.010 0.000 0.282 67 Q C -3.232 172.788 176.000 0.034 0.000 1.020 67 Q CA -2.241 53.573 55.803 0.017 0.000 0.820 67 Q CB 1.853 30.603 28.738 0.019 0.000 1.436 67 Q HN 0.461 nan 8.270 nan 0.000 0.395 68 P HA 0.304 nan 4.420 nan 0.000 0.274 68 P C -0.937 176.425 177.300 0.103 0.000 1.237 68 P CA -0.200 62.946 63.100 0.077 0.000 0.793 68 P CB 1.043 32.787 31.700 0.074 0.000 0.977 69 I N 1.485 122.161 120.570 0.177 0.000 2.607 69 I HA 0.278 4.442 4.170 -0.010 0.000 0.290 69 I C -0.725 175.613 176.117 0.368 0.000 1.129 69 I CA -0.936 60.491 61.300 0.211 0.000 1.042 69 I CB 1.818 39.892 38.000 0.124 0.000 1.242 69 I HN 0.159 nan 8.210 nan 0.000 0.421 70 N N 7.078 125.962 118.700 0.307 0.000 2.530 70 N HA 0.530 5.264 4.740 -0.010 0.000 0.277 70 N C -1.073 174.725 175.510 0.481 0.000 1.168 70 N CA 0.185 53.431 53.050 0.326 0.000 0.979 70 N CB 1.188 39.780 38.487 0.175 0.000 1.141 70 N HN 0.466 nan 8.380 nan 0.000 0.459 71 F N -1.560 118.569 119.950 0.300 0.000 2.686 71 F HA 0.484 5.005 4.527 -0.010 0.000 0.311 71 F C -1.039 174.914 175.800 0.255 0.000 1.128 71 F CA -1.062 57.082 58.000 0.240 0.000 0.946 71 F CB 1.615 40.744 39.000 0.215 0.000 1.336 71 F HN 0.276 nan 8.300 nan 0.000 0.457 72 Q N 2.103 122.029 119.800 0.209 0.000 2.289 72 Q HA 0.616 4.950 4.340 -0.010 0.000 0.270 72 Q C -2.051 174.064 176.000 0.192 0.000 1.038 72 Q CA -0.959 54.910 55.803 0.110 0.000 0.812 72 Q CB 2.945 31.700 28.738 0.027 0.000 1.300 72 Q HN 0.805 nan 8.270 nan 0.000 0.427 73 V N 4.161 124.209 119.914 0.225 0.000 2.408 73 V HA 0.233 4.347 4.120 -0.010 0.000 0.267 73 V C -0.229 175.934 176.094 0.115 0.000 1.047 73 V CA -0.184 62.231 62.300 0.191 0.000 0.937 73 V CB 1.110 33.075 31.823 0.237 0.000 0.999 73 V HN 0.765 nan 8.190 nan 0.000 0.472 74 Q N 3.384 123.259 119.800 0.124 0.000 2.257 74 Q HA 0.487 4.820 4.340 -0.010 0.000 0.262 74 Q C -0.437 175.618 176.000 0.092 0.000 0.997 74 Q CA -0.894 54.973 55.803 0.106 0.000 0.873 74 Q CB 2.301 31.120 28.738 0.136 0.000 1.312 74 Q HN 0.583 nan 8.270 nan 0.000 0.450 75 K N 1.097 121.533 120.400 0.059 0.000 2.380 75 K HA -0.026 4.288 4.320 -0.010 0.000 0.267 75 K C -0.375 176.260 176.600 0.057 0.000 0.990 75 K CA -0.180 56.139 56.287 0.053 0.000 0.946 75 K CB 0.295 32.821 32.500 0.043 0.000 0.937 75 K HN 0.523 nan 8.250 nan 0.000 0.491 76 D N 0.945 121.384 120.400 0.066 0.000 2.426 76 D HA 0.020 4.654 4.640 -0.010 0.000 0.261 76 D C 0.896 177.205 176.300 0.015 0.000 1.245 76 D CA 1.552 55.581 54.000 0.048 0.000 0.917 76 D CB -0.110 40.728 40.800 0.062 0.000 1.123 76 D HN 0.693 nan 8.370 nan 0.000 0.508 77 G N 2.361 111.148 108.800 -0.021 0.000 2.143 77 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.249 77 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.249 77 G C 0.273 175.155 174.900 -0.031 0.000 0.981 77 G CA 0.416 45.495 45.100 -0.036 0.000 0.665 77 G HN 0.911 nan 8.290 nan 0.000 0.528 78 S N -1.248 114.439 115.700 -0.023 0.000 2.588 78 S HA 0.710 5.174 4.470 -0.010 0.000 0.275 78 S C 1.274 175.870 174.600 -0.007 0.000 1.130 78 S CA 0.866 59.058 58.200 -0.012 0.000 0.855 78 S CB 1.480 64.682 63.200 0.004 0.000 1.116 78 S HN 1.388 nan 8.310 nan 0.000 0.472 79 S N 1.224 116.922 115.700 -0.003 0.000 2.562 79 S HA 0.121 4.584 4.470 -0.010 0.000 0.221 79 S C 0.517 175.129 174.600 0.021 0.000 0.975 79 S CA 0.071 58.278 58.200 0.011 0.000 0.918 79 S CB -0.467 62.737 63.200 0.007 0.000 0.772 79 S HN 0.782 nan 8.310 nan 0.000 0.531 80 E N 2.412 122.623 120.200 0.017 0.000 2.414 80 E HA 0.050 4.393 4.350 -0.010 0.000 0.263 80 E C -0.073 176.543 176.600 0.027 0.000 1.000 80 E CA -0.265 56.146 56.400 0.019 0.000 0.914 80 E CB 0.439 30.150 29.700 0.018 0.000 0.948 80 E HN 0.320 nan 8.360 nan 0.000 0.444 81 K N 2.880 123.292 120.400 0.021 0.000 2.511 81 K HA -0.053 4.261 4.320 -0.010 0.000 0.280 81 K C -0.332 176.287 176.600 0.033 0.000 1.008 81 K CA 0.051 56.352 56.287 0.023 0.000 1.050 81 K CB 0.584 33.085 32.500 0.001 0.000 0.889 81 K HN 0.418 nan 8.250 nan 0.000 0.484 82 S N 3.649 119.366 115.700 0.028 0.000 2.580 82 S HA 0.043 4.507 4.470 -0.010 0.000 0.274 82 S C 0.287 174.884 174.600 -0.006 0.000 1.329 82 S CA -0.901 57.296 58.200 -0.005 0.000 1.036 82 S CB 0.295 63.446 63.200 -0.081 0.000 0.919 82 S HN 0.752 nan 8.310 nan 0.000 0.515 86 D N -0.318 120.158 120.400 0.126 0.000 2.312 86 D HA 0.025 4.659 4.640 -0.010 0.000 0.211 86 D C 0.185 176.369 176.300 -0.194 0.000 0.964 86 D CA 0.850 54.812 54.000 -0.063 0.000 0.877 86 D CB 0.137 40.812 40.800 -0.208 0.000 0.924 86 D HN 0.359 nan 8.370 nan 0.000 0.515 90 H N 2.572 121.669 119.070 0.045 0.000 2.538 90 H HA 0.498 5.048 4.556 -0.010 0.000 0.353 90 H C -1.973 173.373 175.328 0.030 0.000 1.109 90 H CA -1.504 54.541 56.048 -0.004 0.000 1.192 90 H CB 1.772 31.421 29.762 -0.188 0.000 1.555 90 H HN 0.567 nan 8.280 nan 0.000 0.518 91 P HA 0.193 nan 4.420 nan 0.000 0.276 91 P C 0.511 177.994 177.300 0.305 0.000 1.261 91 P CA -0.453 62.793 63.100 0.242 0.000 0.800 91 P CB 0.907 32.722 31.700 0.193 0.000 1.066 92 G N -0.099 109.027 108.800 0.542 0.000 2.543 92 G HA2 0.516 4.470 3.960 -0.010 0.000 0.267 92 G HA3 0.516 4.470 3.960 -0.010 0.000 0.267 92 G C -0.949 174.048 174.900 0.162 0.000 1.406 92 G CA -0.475 44.800 45.100 0.291 0.000 1.048 92 G HN 0.696 nan 8.290 nan 0.000 0.548 93 K N -1.491 118.922 120.400 0.022 0.000 2.523 93 K HA 0.530 4.843 4.320 -0.010 0.000 0.257 93 K C -1.583 175.047 176.600 0.049 0.000 0.932 93 K CA -0.626 55.673 56.287 0.022 0.000 0.812 93 K CB 2.441 34.909 32.500 -0.053 0.000 1.326 93 K HN 0.263 nan 8.250 nan 0.000 0.433 94 V N 5.226 125.175 119.914 0.058 0.000 2.435 94 V HA 0.512 4.626 4.120 -0.010 0.000 0.290 94 V C -0.276 175.840 176.094 0.036 0.000 1.030 94 V CA -0.655 61.681 62.300 0.060 0.000 0.881 94 V CB 1.165 33.007 31.823 0.033 0.000 0.983 94 V HN 0.626 nan 8.190 nan 0.000 0.445 95 I N 4.163 124.762 120.570 0.047 0.000 2.569 95 I HA 0.543 4.707 4.170 -0.010 0.000 0.296 95 I C -0.289 175.786 176.117 -0.070 0.000 1.028 95 I CA -0.677 60.626 61.300 0.005 0.000 1.082 95 I CB 2.079 40.093 38.000 0.024 0.000 1.264 95 I HN 0.483 nan 8.210 nan 0.000 0.429 96 K N 4.995 125.270 120.400 -0.209 0.000 2.323 96 K HA 0.523 4.837 4.320 -0.010 0.000 0.259 96 K C -1.247 175.208 176.600 -0.241 0.000 0.947 96 K CA -0.553 55.459 56.287 -0.457 0.000 0.819 96 K CB 1.703 33.732 32.500 -0.786 0.000 1.109 96 K HN 0.611 nan 8.250 nan 0.000 0.429 97 Q N 3.554 123.252 119.800 -0.170 0.000 2.274 97 Q HA 0.202 4.536 4.340 -0.010 0.000 0.268 97 Q C -1.112 174.843 176.000 -0.074 0.000 1.015 97 Q CA -0.340 55.418 55.803 -0.075 0.000 0.775 97 Q CB 1.143 29.889 28.738 0.013 0.000 1.256 97 Q HN 0.718 nan 8.270 nan 0.000 0.442 98 N N 3.666 122.319 118.700 -0.078 0.000 2.705 98 N HA -0.264 4.469 4.740 -0.010 0.000 0.255 98 N C -0.718 174.750 175.510 -0.070 0.000 1.008 98 N CA 1.374 54.390 53.050 -0.057 0.000 0.742 98 N CB -1.142 37.331 38.487 -0.024 0.000 0.906 98 N HN 0.914 nan 8.380 nan 0.000 0.541 99 N N -1.921 116.711 118.700 -0.114 0.000 2.778 99 N HA -0.244 4.490 4.740 -0.010 0.000 0.249 99 N C -1.363 174.087 175.510 -0.101 0.000 1.069 99 N CA 1.943 54.935 53.050 -0.097 0.000 0.831 99 N CB -0.545 37.923 38.487 -0.033 0.000 1.142 99 N HN 0.752 nan 8.380 nan 0.000 0.573 100 K N 0.179 120.468 120.400 -0.184 0.000 2.292 100 K HA 0.382 4.696 4.320 -0.010 0.000 0.257 100 K C -1.006 175.308 176.600 -0.476 0.000 0.940 100 K CA -0.593 55.537 56.287 -0.261 0.000 0.811 100 K CB 1.131 33.493 32.500 -0.229 0.000 1.120 100 K HN 0.023 nan 8.250 nan 0.000 0.428 101 Y N 1.465 121.437 120.300 -0.547 0.000 2.387 101 Y HA 0.383 4.929 4.550 -0.006 0.000 0.336 101 Y C -0.547 174.918 175.900 -0.726 0.000 1.067 101 Y CA -0.482 57.338 58.100 -0.467 0.000 1.114 101 Y CB 1.053 39.320 38.460 -0.322 0.000 1.208 101 Y HN 0.417 nan 8.280 nan 0.000 0.458 102 Y N 1.946 122.275 120.300 0.049 0.000 2.477 102 Y HA 0.369 4.911 4.550 -0.013 0.000 0.347 102 Y C -1.000 174.919 175.900 0.032 0.000 0.981 102 Y CA -1.433 56.673 58.100 0.009 0.000 1.033 102 Y CB 1.539 39.966 38.460 -0.056 0.000 1.245 102 Y HN 0.504 nan 8.280 nan 0.000 0.455 103 F N 3.954 123.908 119.950 0.008 0.000 2.390 103 F HA 0.366 4.885 4.527 -0.012 0.000 0.361 103 F C -0.205 175.526 175.800 -0.115 0.000 1.124 103 F CA -0.600 57.346 58.000 -0.090 0.000 1.149 103 F CB 0.608 39.554 39.000 -0.090 0.000 1.160 103 F HN 0.510 nan 8.300 nan 0.000 0.501 104 Q N 5.326 124.789 119.800 -0.561 0.000 2.314 104 Q HA 0.412 4.746 4.340 -0.010 0.000 0.259 104 Q C -1.068 174.433 176.000 -0.832 0.000 0.951 104 Q CA -0.414 55.054 55.803 -0.558 0.000 0.909 104 Q CB 1.405 29.964 28.738 -0.299 0.000 1.236 104 Q HN 0.803 nan 8.270 nan 0.000 0.444 105 T N 2.159 116.246 114.554 -0.777 0.000 2.903 105 T HA 0.555 4.899 4.350 -0.010 0.000 0.299 105 T C -1.457 172.998 174.700 -0.410 0.000 1.093 105 T CA -0.512 61.174 62.100 -0.691 0.000 1.002 105 T CB 1.461 69.769 68.868 -0.933 0.000 1.127 105 T HN 0.363 nan 8.240 nan 0.000 0.488 106 V N 5.486 125.236 119.914 -0.273 0.000 2.357 106 V HA 0.461 4.574 4.120 -0.010 0.000 0.284 106 V C -0.055 175.910 176.094 -0.215 0.000 1.018 106 V CA -0.822 61.343 62.300 -0.224 0.000 0.841 106 V CB 1.187 32.925 31.823 -0.142 0.000 0.991 106 V HN 0.734 nan 8.190 nan 0.000 0.437 107 L N 5.576 126.588 121.223 -0.352 0.000 2.281 107 L HA 0.418 4.752 4.340 -0.010 0.000 0.285 107 L C 0.392 177.145 176.870 -0.195 0.000 1.074 107 L CA -0.343 54.219 54.840 -0.463 0.000 0.817 107 L CB 0.626 41.997 42.059 -1.147 0.000 1.168 107 L HN 0.839 nan 8.230 nan 0.000 0.434 108 N N 2.367 121.103 118.700 0.059 0.000 2.482 108 N HA 0.198 4.932 4.740 -0.010 0.000 0.279 108 N C -0.071 175.557 175.510 0.196 0.000 1.182 108 N CA -0.758 52.336 53.050 0.075 0.000 0.969 108 N CB 0.433 38.940 38.487 0.034 0.000 1.201 108 N HN 0.487 nan 8.380 nan 0.000 0.523 109 N N -1.128 117.562 118.700 -0.018 0.000 2.699 109 N HA -0.237 4.497 4.740 -0.010 0.000 0.256 109 N C 0.372 175.844 175.510 -0.064 0.000 0.993 109 N CA 0.694 53.553 53.050 -0.320 0.000 0.759 109 N CB -0.915 37.089 38.487 -0.805 0.000 0.906 109 N HN 0.781 nan 8.380 nan 0.000 0.541 110 A N 0.597 123.437 122.820 0.034 0.000 1.978 110 A HA -0.221 4.092 4.320 -0.010 0.000 0.220 110 A C 2.224 179.969 177.584 0.268 0.000 1.170 110 A CA 2.062 54.164 52.037 0.109 0.000 0.636 110 A CB -0.509 18.469 19.000 -0.036 0.000 0.810 110 A HN 0.715 nan 8.150 nan 0.000 0.448 111 S N -0.636 115.174 115.700 0.183 0.000 2.419 111 S HA -0.145 4.318 4.470 -0.010 0.000 0.235 111 S C 1.730 176.593 174.600 0.438 0.000 1.019 111 S CA 1.278 59.634 58.200 0.260 0.000 0.982 111 S CB -0.992 62.337 63.200 0.216 0.000 0.789 111 S HN 0.608 nan 8.310 nan 0.000 0.490 112 F N -0.313 119.771 119.950 0.224 0.000 2.407 112 F HA 0.123 4.644 4.527 -0.010 0.000 0.299 112 F C 0.404 176.273 175.800 0.116 0.000 1.097 112 F CA -0.488 57.571 58.000 0.099 0.000 1.422 112 F CB -0.073 38.897 39.000 -0.051 0.000 1.067 112 F HN 0.257 nan 8.300 nan 0.000 0.539 113 W N 2.262 123.716 121.300 0.256 0.000 2.318 113 W HA 0.258 4.913 4.660 -0.009 0.000 0.362 113 W C 1.331 177.962 176.519 0.186 0.000 0.978 113 W CA -0.850 56.636 57.345 0.236 0.000 1.509 113 W CB 0.119 29.751 29.460 0.287 0.000 1.437 113 W HN -0.167 nan 8.180 nan 0.000 0.361 114 K N 1.144 121.684 120.400 0.234 0.000 2.155 114 K HA -0.066 4.248 4.320 -0.010 0.000 0.203 114 K C 0.167 176.860 176.600 0.155 0.000 1.052 114 K CA 1.181 57.533 56.287 0.109 0.000 0.948 114 K CB 0.359 32.771 32.500 -0.147 0.000 0.728 114 K HN 0.442 nan 8.250 nan 0.000 0.448 115 E N -0.909 119.434 120.200 0.239 0.000 2.352 115 E HA 0.191 4.535 4.350 -0.010 0.000 0.280 115 E C -1.949 174.828 176.600 0.295 0.000 0.930 115 E CA -0.976 55.509 56.400 0.142 0.000 0.765 115 E CB 1.358 31.157 29.700 0.166 0.000 1.219 115 E HN 0.119 nan 8.360 nan 0.000 0.434 116 Y N 0.417 120.856 120.300 0.231 0.000 2.433 116 Y HA 0.630 5.174 4.550 -0.011 0.000 0.337 116 Y C -1.138 174.782 175.900 0.032 0.000 1.026 116 Y CA -1.043 57.156 58.100 0.165 0.000 1.037 116 Y CB 1.312 39.931 38.460 0.266 0.000 1.245 116 Y HN 0.166 nan 8.280 nan 0.000 0.443 117 K N 3.469 123.883 120.400 0.024 0.000 2.427 117 K HA 0.606 4.920 4.320 -0.010 0.000 0.252 117 K C -1.948 174.484 176.600 -0.280 0.000 0.931 117 K CA -0.715 55.532 56.287 -0.067 0.000 0.793 117 K CB 2.276 34.768 32.500 -0.014 0.000 1.211 117 K HN 0.585 nan 8.250 nan 0.000 0.426 118 F N 1.723 121.590 119.950 -0.139 0.000 2.508 118 F HA 0.474 4.996 4.527 -0.008 0.000 0.325 118 F C -0.564 175.018 175.800 -0.364 0.000 1.090 118 F CA -0.613 57.345 58.000 -0.069 0.000 0.945 118 F CB 1.175 40.214 39.000 0.065 0.000 1.156 118 F HN 0.346 nan 8.300 nan 0.000 0.463 119 Y N 1.009 121.444 120.300 0.225 0.000 2.477 119 Y HA 0.324 4.868 4.550 -0.010 0.000 0.347 119 Y C -0.026 175.900 175.900 0.043 0.000 0.981 119 Y CA -1.622 56.550 58.100 0.119 0.000 1.033 119 Y CB 1.257 39.756 38.460 0.064 0.000 1.245 119 Y HN 0.607 nan 8.280 nan 0.000 0.455 120 N N 0.670 119.432 118.700 0.102 0.000 2.327 120 N HA 0.293 5.026 4.740 -0.010 0.000 0.257 120 N C 0.780 176.229 175.510 -0.102 0.000 1.281 120 N CA 0.007 52.949 53.050 -0.179 0.000 0.942 120 N CB 0.408 38.569 38.487 -0.544 0.000 1.199 120 N HN 0.709 nan 8.380 nan 0.000 0.532 121 A N -0.907 121.793 122.820 -0.200 0.000 2.209 121 A HA -0.059 4.255 4.320 -0.010 0.000 0.212 121 A C 0.904 178.459 177.584 -0.048 0.000 1.158 121 A CA 0.497 52.483 52.037 -0.084 0.000 0.742 121 A CB -0.711 18.242 19.000 -0.078 0.000 0.790 121 A HN 0.681 nan 8.150 nan 0.000 0.472 122 N N 0.930 119.597 118.700 -0.055 0.000 2.314 122 N HA -0.014 4.720 4.740 -0.010 0.000 0.200 122 N C -0.408 175.116 175.510 0.024 0.000 1.135 122 N CA 0.118 53.162 53.050 -0.009 0.000 0.835 122 N CB -0.009 38.477 38.487 -0.001 0.000 0.989 122 N HN 0.386 nan 8.380 nan 0.000 0.478 123 N N 0.952 119.678 118.700 0.042 0.000 2.741 123 N HA -0.185 4.549 4.740 -0.010 0.000 0.250 123 N C -0.739 174.886 175.510 0.191 0.000 1.115 123 N CA 0.741 53.839 53.050 0.079 0.000 0.724 123 N CB -1.419 37.061 38.487 -0.012 0.000 1.090 123 N HN 0.543 nan 8.380 nan 0.000 0.558 124 Q N 0.584 120.497 119.800 0.189 0.000 2.274 124 Q HA 0.268 4.602 4.340 -0.010 0.000 0.256 124 Q C 0.315 176.452 176.000 0.229 0.000 0.927 124 Q CA -0.317 55.602 55.803 0.194 0.000 0.939 124 Q CB 1.631 30.444 28.738 0.124 0.000 1.201 124 Q HN 0.174 nan 8.270 nan 0.000 0.426 125 E N 3.063 123.372 120.200 0.182 0.000 2.384 125 E HA 0.097 4.441 4.350 -0.010 0.000 0.266 125 E C -1.029 175.556 176.600 -0.025 0.000 1.012 125 E CA -0.117 56.205 56.400 -0.130 0.000 0.901 125 E CB 0.577 30.183 29.700 -0.157 0.000 0.967 125 E HN 0.452 nan 8.360 nan 0.000 0.435 126 L N 3.038 124.243 121.223 -0.029 0.000 2.322 126 L HA 0.476 4.810 4.340 -0.010 0.000 0.279 126 L C 0.213 177.138 176.870 0.092 0.000 1.036 126 L CA -1.026 53.868 54.840 0.089 0.000 0.807 126 L CB 1.609 43.766 42.059 0.165 0.000 1.226 126 L HN 0.591 nan 8.230 nan 0.000 0.433 127 A N 1.727 124.608 122.820 0.102 0.000 2.477 127 A HA 0.472 4.786 4.320 -0.010 0.000 0.246 127 A C 0.302 177.962 177.584 0.128 0.000 1.078 127 A CA -0.008 52.092 52.037 0.105 0.000 0.770 127 A CB -0.006 19.058 19.000 0.107 0.000 1.011 127 A HN 0.744 nan 8.150 nan 0.000 0.494 128 T N -0.517 114.114 114.554 0.128 0.000 2.887 128 T HA 0.761 5.105 4.350 -0.010 0.000 0.288 128 T C -0.398 174.351 174.700 0.082 0.000 1.021 128 T CA -0.566 61.611 62.100 0.129 0.000 1.000 128 T CB 1.699 70.732 68.868 0.275 0.000 1.034 128 T HN 0.537 nan 8.240 nan 0.000 0.467 129 T N 1.863 116.427 114.554 0.016 0.000 2.881 129 T HA 0.498 4.842 4.350 -0.010 0.000 0.290 129 T C -0.315 174.355 174.700 -0.050 0.000 1.000 129 T CA -0.621 61.462 62.100 -0.028 0.000 0.978 129 T CB 1.571 70.377 68.868 -0.102 0.000 0.997 129 T HN 0.681 nan 8.240 nan 0.000 0.443 130 V N 4.132 124.033 119.914 -0.021 0.000 2.455 130 V HA 0.163 4.277 4.120 -0.010 0.000 0.273 130 V C 1.391 177.437 176.094 -0.080 0.000 1.045 130 V CA 0.023 62.300 62.300 -0.039 0.000 0.976 130 V CB 0.987 32.812 31.823 0.003 0.000 0.993 130 V HN 0.881 nan 8.190 nan 0.000 0.475 131 V N 1.123 120.970 119.914 -0.113 0.000 3.635 131 V HA 0.472 4.586 4.120 -0.010 0.000 0.266 131 V C 0.475 176.510 176.094 -0.099 0.000 1.316 131 V CA 0.342 62.570 62.300 -0.119 0.000 1.060 131 V CB 0.234 31.960 31.823 -0.161 0.000 0.820 131 V HN 0.759 nan 8.190 nan 0.000 0.447 132 N N 0.837 119.480 118.700 -0.095 0.000 2.616 132 N HA 0.245 4.979 4.740 -0.010 0.000 0.281 132 N C -2.308 173.157 175.510 -0.075 0.000 1.145 132 N CA -0.067 52.935 53.050 -0.081 0.000 0.919 132 N CB 1.806 40.239 38.487 -0.090 0.000 1.509 132 N HN 0.207 nan 8.380 nan 0.000 0.537 133 D N 2.119 122.487 120.400 -0.054 0.000 2.473 133 D HA 0.177 4.811 4.640 -0.010 0.000 0.226 133 D C -0.607 175.672 176.300 -0.035 0.000 1.089 133 D CA -0.144 53.831 54.000 -0.042 0.000 0.883 133 D CB 0.096 40.883 40.800 -0.022 0.000 1.029 133 D HN 0.529 nan 8.370 nan 0.000 0.517 134 N N 3.285 121.960 118.700 -0.042 0.000 2.767 134 N HA 0.016 4.750 4.740 -0.010 0.000 0.238 134 N C 1.219 176.715 175.510 -0.023 0.000 1.083 134 N CA -0.556 52.473 53.050 -0.034 0.000 0.964 134 N CB 0.415 38.877 38.487 -0.042 0.000 1.252 134 N HN 0.032 nan 8.380 nan 0.000 0.512 135 K N 1.902 122.295 120.400 -0.012 0.000 2.057 135 K HA -0.161 4.152 4.320 -0.010 0.000 0.206 135 K C 1.516 178.115 176.600 -0.000 0.000 1.050 135 K CA 0.978 57.264 56.287 -0.001 0.000 0.935 135 K CB -0.117 32.387 32.500 0.006 0.000 0.715 135 K HN 0.504 nan 8.250 nan 0.000 0.439 136 K N 0.607 121.005 120.400 -0.004 0.000 2.074 136 K HA -0.122 4.192 4.320 -0.010 0.000 0.209 136 K C 1.850 178.447 176.600 -0.006 0.000 1.048 136 K CA 1.584 57.870 56.287 -0.003 0.000 0.926 136 K CB -0.030 32.467 32.500 -0.005 0.000 0.713 136 K HN 0.148 nan 8.250 nan 0.000 0.444 137 A N 0.381 123.192 122.820 -0.015 0.000 2.195 137 A HA -0.023 4.291 4.320 -0.010 0.000 0.210 137 A C 0.226 177.793 177.584 -0.028 0.000 1.165 137 A CA 0.656 52.681 52.037 -0.021 0.000 0.806 137 A CB 0.188 19.171 19.000 -0.027 0.000 0.847 137 A HN 0.519 nan 8.150 nan 0.000 0.482 138 D N 0.285 120.671 120.400 -0.024 0.000 2.699 138 D HA -0.127 4.507 4.640 -0.010 0.000 0.239 138 D C 0.200 176.471 176.300 -0.048 0.000 1.136 138 D CA 1.343 55.325 54.000 -0.030 0.000 0.668 138 D CB -1.481 39.294 40.800 -0.042 0.000 1.060 138 D HN 0.689 nan 8.370 nan 0.000 0.429 139 T N -1.992 112.530 114.554 -0.054 0.000 2.924 139 T HA 0.760 5.103 4.350 -0.010 0.000 0.291 139 T C -0.160 174.478 174.700 -0.102 0.000 1.045 139 T CA -1.061 60.990 62.100 -0.082 0.000 1.015 139 T CB 2.502 71.323 68.868 -0.078 0.000 1.103 139 T HN 0.335 nan 8.240 nan 0.000 0.496 140 R N 0.959 121.361 120.500 -0.163 0.000 2.514 140 R HA 0.516 4.850 4.340 -0.010 0.000 0.296 140 R C -1.280 174.883 176.300 -0.228 0.000 1.012 140 R CA -0.432 55.564 56.100 -0.172 0.000 0.897 140 R CB 1.777 31.972 30.300 -0.174 0.000 1.184 140 R HN 0.812 nan 8.270 nan 0.000 0.440 141 T N 6.226 120.668 114.554 -0.187 0.000 2.767 141 T HA 0.426 4.770 4.350 -0.010 0.000 0.288 141 T C 0.130 174.695 174.700 -0.224 0.000 0.963 141 T CA -0.462 61.508 62.100 -0.215 0.000 1.019 141 T CB 0.423 69.186 68.868 -0.174 0.000 0.923 141 T HN 0.565 nan 8.240 nan 0.000 0.468 142 I N 0.429 120.827 120.570 -0.287 0.000 2.785 142 I HA 0.716 4.880 4.170 -0.010 0.000 0.302 142 I C -1.031 174.906 176.117 -0.300 0.000 1.069 142 I CA -1.209 59.937 61.300 -0.257 0.000 1.045 142 I CB 2.258 40.107 38.000 -0.252 0.000 1.236 142 I HN 0.206 nan 8.210 nan 0.000 0.429 143 N N 3.482 122.034 118.700 -0.248 0.000 2.408 143 N HA 0.539 5.272 4.740 -0.010 0.000 0.280 143 N C -1.077 174.377 175.510 -0.094 0.000 1.002 143 N CA -0.399 52.512 53.050 -0.231 0.000 0.907 143 N CB 2.361 40.588 38.487 -0.433 0.000 1.161 143 N HN 0.465 nan 8.380 nan 0.000 0.488 144 V N 1.383 121.276 119.914 -0.035 0.000 2.384 144 V HA 0.556 4.670 4.120 -0.010 0.000 0.287 144 V C 0.315 176.522 176.094 0.189 0.000 1.020 144 V CA -1.221 61.073 62.300 -0.009 0.000 0.850 144 V CB 1.268 32.933 31.823 -0.263 0.000 0.987 144 V HN 0.749 nan 8.190 nan 0.000 0.436 145 A N 5.560 128.503 122.820 0.205 0.000 2.491 145 A HA 0.587 4.901 4.320 -0.010 0.000 0.261 145 A C 0.060 177.668 177.584 0.040 0.000 1.101 145 A CA 0.087 52.180 52.037 0.093 0.000 0.772 145 A CB 0.083 19.136 19.000 0.089 0.000 1.043 145 A HN 1.359 nan 8.150 nan 0.000 0.501 146 V N 0.286 120.131 119.914 -0.114 0.000 3.156 146 V HA 0.847 4.961 4.120 -0.010 0.000 0.311 146 V C -0.526 175.188 176.094 -0.633 0.000 1.208 146 V CA -0.938 61.182 62.300 -0.299 0.000 1.063 146 V CB 1.730 33.458 31.823 -0.157 0.000 1.098 146 V HN 0.856 nan 8.190 nan 0.000 0.452 147 E N 0.470 119.898 120.200 -1.285 0.000 2.343 147 E HA 0.530 4.874 4.350 -0.010 0.000 0.270 147 E C -2.960 173.102 176.600 -0.896 0.000 0.895 147 E CA -2.286 53.541 56.400 -0.955 0.000 0.767 147 E CB 2.523 31.793 29.700 -0.717 0.000 1.248 147 E HN 0.575 nan 8.360 nan 0.000 0.440 148 P HA -0.014 nan 4.420 nan 0.000 0.264 148 P C 0.567 177.697 177.300 -0.285 0.000 1.183 148 P CA 1.097 63.846 63.100 -0.585 0.000 0.763 148 P CB 0.414 31.774 31.700 -0.567 0.000 0.807 149 G N 1.407 110.121 108.800 -0.142 0.000 2.234 149 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.235 149 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.235 149 G C -0.218 174.790 174.900 0.180 0.000 0.997 149 G CA -0.541 44.568 45.100 0.015 0.000 0.623 149 G HN 0.375 nan 8.290 nan 0.000 0.514 150 Y N 1.016 121.294 120.300 -0.037 0.000 2.632 150 Y HA 0.427 4.973 4.550 -0.007 0.000 0.329 150 Y C 1.492 177.491 175.900 0.165 0.000 1.174 150 Y CA 0.046 58.183 58.100 0.062 0.000 1.469 150 Y CB 1.160 39.676 38.460 0.094 0.000 1.242 150 Y HN 0.023 nan 8.280 nan 0.000 0.540 151 K N 1.131 121.695 120.400 0.274 0.000 2.354 151 K HA 0.117 4.431 4.320 -0.010 0.000 0.194 151 K C -0.300 176.393 176.600 0.155 0.000 1.045 151 K CA 0.580 57.022 56.287 0.257 0.000 1.026 151 K CB 0.290 32.875 32.500 0.141 0.000 0.866 151 K HN 0.702 nan 8.250 nan 0.000 0.530 152 S N -1.000 114.685 115.700 -0.024 0.000 2.587 152 S HA 0.593 5.057 4.470 -0.010 0.000 0.269 152 S C -1.137 173.261 174.600 -0.336 0.000 1.154 152 S CA -1.087 56.868 58.200 -0.409 0.000 0.824 152 S CB 1.292 64.257 63.200 -0.392 0.000 1.118 152 S HN -0.055 nan 8.310 nan 0.000 0.462 153 L N 1.374 122.335 121.223 -0.437 0.000 2.386 153 L HA 0.576 4.910 4.340 -0.010 0.000 0.271 153 L C -0.296 176.536 176.870 -0.064 0.000 0.993 153 L CA -0.799 53.966 54.840 -0.125 0.000 0.819 153 L CB 2.341 44.424 42.059 0.040 0.000 1.294 153 L HN 0.738 nan 8.230 nan 0.000 0.414 154 T N 1.073 115.684 114.554 0.094 0.000 2.851 154 T HA 0.285 4.629 4.350 -0.010 0.000 0.298 154 T C 0.035 174.862 174.700 0.210 0.000 0.977 154 T CA 0.036 62.226 62.100 0.149 0.000 1.126 154 T CB 0.643 69.594 68.868 0.138 0.000 0.916 154 T HN 0.506 nan 8.240 nan 0.000 0.529 155 T N 5.221 119.841 114.554 0.110 0.000 2.815 155 T HA 0.362 4.705 4.350 -0.010 0.000 0.289 155 T C -0.240 174.482 174.700 0.037 0.000 1.000 155 T CA -0.833 61.242 62.100 -0.043 0.000 0.958 155 T CB 0.829 69.662 68.868 -0.058 0.000 0.944 155 T HN 0.373 nan 8.240 nan 0.000 0.442 156 K N 2.741 123.185 120.400 0.073 0.000 2.307 156 K HA 0.694 5.007 4.320 -0.010 0.000 0.263 156 K C -0.295 176.390 176.600 0.141 0.000 0.973 156 K CA -0.823 55.544 56.287 0.134 0.000 0.846 156 K CB 1.805 34.418 32.500 0.189 0.000 1.100 156 K HN 0.486 nan 8.250 nan 0.000 0.438 157 V N -0.807 119.207 119.914 0.167 0.000 3.001 157 V HA 0.475 4.589 4.120 -0.010 0.000 0.314 157 V C -0.865 175.366 176.094 0.228 0.000 1.099 157 V CA -0.883 61.545 62.300 0.215 0.000 0.989 157 V CB 1.938 33.844 31.823 0.137 0.000 1.040 157 V HN 0.919 nan 8.190 nan 0.000 0.434 158 H N 3.341 122.479 119.070 0.113 0.000 2.800 158 H HA 0.620 5.170 4.556 -0.011 0.000 0.322 158 H C -1.650 173.733 175.328 0.092 0.000 0.979 158 H CA -1.007 55.079 56.048 0.064 0.000 1.277 158 H CB 1.530 31.320 29.762 0.047 0.000 1.484 158 H HN 0.616 nan 8.280 nan 0.000 0.512 159 I N 6.571 127.224 120.570 0.139 0.000 2.339 159 I HA 0.211 4.374 4.170 -0.010 0.000 0.290 159 I C -0.371 175.786 176.117 0.068 0.000 0.994 159 I CA -0.753 60.589 61.300 0.071 0.000 1.191 159 I CB 1.412 39.520 38.000 0.181 0.000 1.343 159 I HN 0.337 nan 8.210 nan 0.000 0.458 160 V N 7.160 127.046 119.914 -0.047 0.000 2.482 160 V HA 0.405 4.518 4.120 -0.010 0.000 0.295 160 V C -0.179 175.853 176.094 -0.103 0.000 1.026 160 V CA -0.597 61.663 62.300 -0.067 0.000 0.856 160 V CB 2.438 34.150 31.823 -0.185 0.000 1.001 160 V HN 0.425 nan 8.190 nan 0.000 0.424 161 V N 7.071 126.912 119.914 -0.122 0.000 2.320 161 V HA 0.267 4.381 4.120 -0.010 0.000 0.268 161 V C -1.731 174.286 176.094 -0.129 0.000 1.021 161 V CA -1.247 60.867 62.300 -0.310 0.000 0.813 161 V CB 1.417 32.804 31.823 -0.725 0.000 1.054 161 V HN 0.647 nan 8.190 nan 0.000 0.444 162 P HA -0.199 nan 4.420 nan 0.000 0.218 162 P C 1.716 178.999 177.300 -0.029 0.000 1.148 162 P CA 1.132 64.210 63.100 -0.036 0.000 0.822 162 P CB 0.213 31.901 31.700 -0.019 0.000 0.784 163 Q N 0.499 120.275 119.800 -0.039 0.000 2.364 163 Q HA -0.102 4.232 4.340 -0.010 0.000 0.207 163 Q C 1.521 177.509 176.000 -0.020 0.000 0.970 163 Q CA 1.281 57.072 55.803 -0.019 0.000 0.888 163 Q CB -0.841 27.895 28.738 -0.004 0.000 0.951 163 Q HN 0.426 nan 8.270 nan 0.000 0.469 164 I N -3.166 117.381 120.570 -0.037 0.000 3.833 164 I HA 0.389 4.553 4.170 -0.010 0.000 0.328 164 I C -0.247 175.895 176.117 0.040 0.000 1.554 164 I CA -0.575 60.719 61.300 -0.010 0.000 1.116 164 I CB 0.072 38.045 38.000 -0.045 0.000 1.182 164 I HN -0.102 nan 8.210 nan 0.000 0.459 165 N N 2.068 120.785 118.700 0.027 0.000 2.740 165 N HA -0.319 4.415 4.740 -0.010 0.000 0.248 165 N C -1.156 174.396 175.510 0.070 0.000 1.062 165 N CA 0.833 53.901 53.050 0.029 0.000 0.704 165 N CB -1.611 36.889 38.487 0.022 0.000 0.968 165 N HN 0.805 nan 8.380 nan 0.000 0.547 166 Y N 0.840 121.093 120.300 -0.079 0.000 2.331 166 Y HA 0.570 5.114 4.550 -0.011 0.000 0.334 166 Y C -0.524 175.315 175.900 -0.102 0.000 0.960 166 Y CA -1.068 57.003 58.100 -0.048 0.000 1.130 166 Y CB 1.071 39.503 38.460 -0.048 0.000 1.164 166 Y HN 0.243 nan 8.280 nan 0.000 0.458 167 N N 5.349 123.793 118.700 -0.427 0.000 2.621 167 N HA 0.215 4.948 4.740 -0.010 0.000 0.271 167 N C -2.088 173.045 175.510 -0.629 0.000 1.181 167 N CA -0.322 52.533 53.050 -0.325 0.000 0.805 167 N CB 0.413 38.786 38.487 -0.191 0.000 1.351 167 N HN 0.797 nan 8.380 nan 0.000 0.539 168 H N 1.429 120.336 119.070 -0.271 0.000 2.930 168 H HA 0.446 4.996 4.556 -0.011 0.000 0.371 168 H C -0.311 174.826 175.328 -0.318 0.000 1.169 168 H CA -0.504 55.285 56.048 -0.431 0.000 1.157 168 H CB 2.206 31.488 29.762 -0.799 0.000 1.789 168 H HN 0.275 nan 8.280 nan 0.000 0.547 169 R N 1.624 121.929 120.500 -0.326 0.000 2.532 169 R HA 0.456 4.790 4.340 -0.010 0.000 0.295 169 R C -1.165 174.832 176.300 -0.506 0.000 0.968 169 R CA -0.677 55.256 56.100 -0.278 0.000 0.916 169 R CB 1.319 31.492 30.300 -0.213 0.000 1.124 169 R HN 0.425 nan 8.270 nan 0.000 0.463 170 Y N -0.466 119.882 120.300 0.080 0.000 2.492 170 Y HA 0.274 4.818 4.550 -0.011 0.000 0.346 170 Y C 0.098 176.024 175.900 0.044 0.000 0.997 170 Y CA -0.810 57.329 58.100 0.064 0.000 1.025 170 Y CB 2.456 40.967 38.460 0.085 0.000 1.263 170 Y HN 0.417 nan 8.280 nan 0.000 0.454 171 T N 2.593 117.259 114.554 0.188 0.000 2.799 171 T HA 0.572 4.915 4.350 -0.010 0.000 0.286 171 T C -0.051 174.731 174.700 0.136 0.000 0.973 171 T CA -0.557 61.618 62.100 0.124 0.000 1.035 171 T CB 0.637 69.543 68.868 0.064 0.000 0.932 171 T HN 0.740 nan 8.240 nan 0.000 0.469 172 T N -0.227 114.398 114.554 0.119 0.000 2.901 172 T HA 0.454 4.797 4.350 -0.010 0.000 0.293 172 T C -1.181 173.608 174.700 0.147 0.000 1.084 172 T CA -0.917 61.252 62.100 0.115 0.000 1.008 172 T CB 1.782 70.695 68.868 0.076 0.000 1.170 172 T HN 0.636 nan 8.240 nan 0.000 0.509 173 H N 1.454 120.546 119.070 0.037 0.000 2.638 173 H HA 0.456 5.006 4.556 -0.010 0.000 0.317 173 H C -1.383 173.955 175.328 0.016 0.000 1.006 173 H CA -0.696 55.363 56.048 0.018 0.000 1.222 173 H CB 1.226 30.991 29.762 0.005 0.000 1.419 173 H HN 0.637 nan 8.280 nan 0.000 0.489 174 L N 5.424 126.449 121.223 -0.331 0.000 2.255 174 L HA 0.227 4.560 4.340 -0.010 0.000 0.289 174 L C -0.400 176.100 176.870 -0.616 0.000 1.046 174 L CA -0.569 54.103 54.840 -0.281 0.000 0.816 174 L CB 0.589 42.546 42.059 -0.170 0.000 1.197 174 L HN 0.625 nan 8.230 nan 0.000 0.427 175 E N 4.619 124.606 120.200 -0.354 0.000 2.109 175 E HA 0.325 4.669 4.350 -0.010 0.000 0.278 175 E C -1.182 175.323 176.600 -0.159 0.000 0.954 175 E CA -0.453 55.774 56.400 -0.288 0.000 0.779 175 E CB 0.671 30.377 29.700 0.008 0.000 1.093 175 E HN 0.340 nan 8.360 nan 0.000 0.401 176 F N 2.487 122.432 119.950 -0.007 0.000 2.410 176 F HA 0.152 4.675 4.527 -0.008 0.000 0.334 176 F C 1.861 177.701 175.800 0.066 0.000 1.134 176 F CA -0.183 57.834 58.000 0.028 0.000 1.227 176 F CB 0.759 39.730 39.000 -0.049 0.000 1.194 176 F HN 0.679 nan 8.300 nan 0.000 0.571 177 E N 1.123 121.509 120.200 0.309 0.000 2.077 177 E HA -0.176 4.168 4.350 -0.010 0.000 0.193 177 E C 0.089 176.778 176.600 0.149 0.000 0.989 177 E CA 1.265 57.776 56.400 0.186 0.000 0.800 177 E CB 0.218 30.013 29.700 0.159 0.000 0.746 177 E HN 0.659 nan 8.360 nan 0.000 0.452 178 K N -1.431 119.059 120.400 0.150 0.000 2.433 178 K HA 0.646 4.960 4.320 -0.010 0.000 0.252 178 K C -1.012 175.650 176.600 0.103 0.000 1.015 178 K CA -0.632 55.718 56.287 0.104 0.000 0.860 178 K CB 1.469 34.004 32.500 0.059 0.000 1.359 178 K HN -0.030 nan 8.250 nan 0.000 0.452 179 A N 1.771 124.637 122.820 0.076 0.000 2.520 179 A HA 0.185 4.499 4.320 -0.010 0.000 0.235 179 A C 0.420 177.961 177.584 -0.071 0.000 1.065 179 A CA -0.460 51.610 52.037 0.054 0.000 0.764 179 A CB -0.361 18.668 19.000 0.047 0.000 1.002 179 A HN 0.600 nan 8.150 nan 0.000 0.502 180 I N 3.617 124.082 120.570 -0.176 0.000 2.906 180 I HA -0.011 4.153 4.170 -0.010 0.000 0.301 180 I C -1.658 174.336 176.117 -0.205 0.000 1.221 180 I CA -0.827 60.296 61.300 -0.295 0.000 1.435 180 I CB -0.573 37.200 38.000 -0.377 0.000 1.345 180 I HN 0.456 nan 8.210 nan 0.000 0.558 181 P HA 0.095 nan 4.420 nan 0.000 0.279 181 P C -0.119 177.124 177.300 -0.094 0.000 1.252 181 P CA -0.458 62.590 63.100 -0.086 0.000 0.811 181 P CB 0.799 32.484 31.700 -0.025 0.000 1.035 182 T N 1.589 116.103 114.554 -0.066 0.000 2.940 182 T HA 0.308 4.652 4.350 -0.010 0.000 0.309 182 T C -0.065 174.724 174.700 0.148 0.000 1.056 182 T CA 0.066 62.192 62.100 0.042 0.000 1.137 182 T CB -0.567 68.314 68.868 0.022 0.000 0.976 182 T HN 0.172 nan 8.240 nan 0.000 0.547 183 L N 3.527 124.910 121.223 0.267 0.000 2.323 183 L HA 0.749 5.083 4.340 -0.010 0.000 0.265 183 L C 0.720 177.610 176.870 0.034 0.000 1.012 183 L CA -1.009 53.895 54.840 0.105 0.000 0.820 183 L CB 1.454 43.544 42.059 0.052 0.000 1.334 183 L HN 1.024 nan 8.230 nan 0.000 0.427 184 A N 0.000 122.819 122.820 -0.001 0.000 2.254 184 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 184 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 184 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486