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 1d4v_1_A DATA FIRST_RESID 69 DATA SEQUENCE PQQKRSSPSE GLcPPGHHIS EDGRDcIScK YGQDYSTHWN DLLFcLRcTR DATA SEQUENCE cDSGEVELSP cTTTRNTVcQ cEEGTFREED SPEMcRKcRT GcPRGMVKVG DATA SEQUENCE DcTPWSDIEc VHKESGD 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 69 P HA 0.000 nan 4.420 nan 0.000 0.216 69 P C 0.000 177.301 177.300 0.001 0.000 1.155 69 P CA 0.000 63.100 63.100 0.000 0.000 0.800 69 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 70 Q N 0.667 120.467 119.800 0.001 0.000 2.353 70 Q HA 0.606 4.946 4.340 0.000 0.000 0.268 70 Q C -0.802 175.199 176.000 0.001 0.000 1.045 70 Q CA -0.470 55.334 55.803 0.001 0.000 0.811 70 Q CB 1.643 30.382 28.738 0.001 0.000 1.305 70 Q HN -0.084 nan 8.270 nan 0.000 0.447 71 Q N 1.152 120.953 119.800 0.001 0.000 3.110 71 Q HA 0.497 4.837 4.340 0.000 0.000 0.360 71 Q C -0.559 175.442 176.000 0.001 0.000 0.820 71 Q CA -0.687 55.117 55.803 0.001 0.000 0.845 71 Q CB 0.826 29.565 28.738 0.001 0.000 1.357 71 Q HN 0.433 nan 8.270 nan 0.000 0.480 72 K N 0.043 120.444 120.400 0.000 0.000 2.792 72 K HA 0.390 4.710 4.320 0.000 0.000 0.250 72 K C 1.512 178.113 176.600 0.001 0.000 1.844 72 K CA 0.208 56.496 56.287 0.001 0.000 1.005 72 K CB 0.484 32.983 32.500 -0.000 0.000 2.199 72 K HN 0.317 nan 8.250 nan 0.000 0.360 73 R N 0.048 120.547 120.500 -0.001 0.000 1.850 73 R HA 0.381 4.721 4.340 0.000 0.000 0.152 73 R C 0.060 176.352 176.300 -0.015 0.000 2.001 73 R CA 0.011 56.111 56.100 -0.001 0.000 1.578 73 R CB 0.230 30.533 30.300 0.005 0.000 1.261 73 R HN -0.005 nan 8.270 nan 0.000 0.478 74 S N 0.232 115.915 115.700 -0.028 0.000 2.557 74 S HA 0.509 4.979 4.470 0.000 0.000 0.291 74 S C -1.206 173.363 174.600 -0.051 0.000 1.116 74 S CA -0.629 57.532 58.200 -0.064 0.000 0.992 74 S CB 2.312 65.428 63.200 -0.139 0.000 1.028 74 S HN 0.182 nan 8.310 nan 0.000 0.484 75 S N 3.452 119.131 115.700 -0.035 0.000 2.542 75 S HA 0.674 5.145 4.470 0.000 0.000 0.293 75 S C -2.734 171.876 174.600 0.016 0.000 1.089 75 S CA -1.213 56.979 58.200 -0.012 0.000 0.961 75 S CB 1.636 64.835 63.200 -0.002 0.000 1.062 75 S HN 0.557 nan 8.310 nan 0.000 0.483 76 P HA 0.268 nan 4.420 nan 0.000 0.276 76 P C 0.181 177.529 177.300 0.080 0.000 1.230 76 P CA -0.083 63.065 63.100 0.080 0.000 0.776 76 P CB 1.044 32.779 31.700 0.058 0.000 0.888 77 S N 1.618 117.393 115.700 0.126 0.000 2.118 77 S HA -0.063 4.407 4.470 0.000 0.000 0.160 77 S C 0.960 175.550 174.600 -0.017 0.000 1.407 77 S CA 0.392 58.596 58.200 0.007 0.000 2.425 77 S CB -0.385 62.722 63.200 -0.154 0.000 0.270 77 S HN 0.514 nan 8.310 nan 0.000 0.349 78 E N 1.368 121.528 120.200 -0.067 0.000 2.773 78 E HA 0.220 4.570 4.350 0.000 0.000 0.302 78 E C 0.741 177.338 176.600 -0.005 0.000 1.574 78 E CA 0.362 56.736 56.400 -0.045 0.000 1.775 78 E CB -0.563 29.092 29.700 -0.075 0.000 1.413 78 E HN 0.829 nan 8.360 nan 0.000 0.471 79 G N 0.511 109.325 108.800 0.023 0.000 2.159 79 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 79 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 79 G C 0.222 175.170 174.900 0.081 0.000 0.977 79 G CA 0.075 45.199 45.100 0.041 0.000 0.652 79 G HN 0.340 nan 8.290 nan 0.000 0.531 80 L N 0.005 121.309 121.223 0.134 0.000 2.365 80 L HA 0.606 4.947 4.340 0.000 0.000 0.273 80 L C 0.486 177.605 176.870 0.415 0.000 1.000 80 L CA -1.200 53.792 54.840 0.254 0.000 0.819 80 L CB 2.046 44.284 42.059 0.298 0.000 1.284 80 L HN 0.165 nan 8.230 nan 0.000 0.418 81 c N 2.534 121.295 118.600 0.267 0.000 2.351 81 c HA 0.528 5.099 4.570 0.000 0.000 0.359 81 c C -1.901 171.991 174.090 -0.329 0.000 1.193 81 c CA -1.129 55.233 56.329 0.056 0.000 2.270 81 c CB 1.231 43.723 42.510 -0.031 0.000 2.369 81 c HN 0.500 nan 8.230 nan 0.000 0.553 82 P HA 0.267 nan 4.420 nan 0.000 0.276 82 P C -2.801 174.137 177.300 -0.604 0.000 1.261 82 P CA -1.394 60.786 63.100 -1.533 0.000 0.800 82 P CB -0.413 30.497 31.700 -1.317 0.000 1.066 83 P HA 0.036 nan 4.420 nan 0.000 0.265 83 P C 1.006 178.286 177.300 -0.032 0.000 1.187 83 P CA 1.619 64.597 63.100 -0.204 0.000 0.766 83 P CB -0.295 31.297 31.700 -0.180 0.000 0.820 84 G N 0.523 109.304 108.800 -0.032 0.000 2.175 84 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 84 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 84 G C 0.114 174.804 174.900 -0.350 0.000 0.982 84 G CA -0.296 44.727 45.100 -0.129 0.000 0.641 84 G HN 0.710 nan 8.290 nan 0.000 0.527 85 H N -0.534 118.489 119.070 -0.078 0.000 2.941 85 H HA 0.645 5.201 4.556 0.000 0.000 0.344 85 H C -0.272 175.055 175.328 -0.000 0.000 1.235 85 H CA -0.138 55.872 56.048 -0.065 0.000 1.149 85 H CB 1.917 31.593 29.762 -0.143 0.000 1.885 85 H HN 0.564 nan 8.280 nan 0.000 0.558 86 H N -0.332 118.776 119.070 0.064 0.000 2.977 86 H HA 0.453 5.010 4.556 0.000 0.000 0.350 86 H C -1.204 174.123 175.328 -0.001 0.000 1.238 86 H CA -0.794 55.257 56.048 0.004 0.000 1.124 86 H CB 2.189 31.927 29.762 -0.040 0.000 1.866 86 H HN 0.533 nan 8.280 nan 0.000 0.550 87 I N 1.190 121.789 120.570 0.048 0.000 2.566 87 I HA 0.189 4.359 4.170 0.000 0.000 0.303 87 I C 0.630 176.725 176.117 -0.036 0.000 0.983 87 I CA -0.341 60.933 61.300 -0.044 0.000 1.235 87 I CB 1.655 39.666 38.000 0.020 0.000 1.386 87 I HN 0.704 nan 8.210 nan 0.000 0.494 88 S N 4.017 119.664 115.700 -0.087 0.000 2.589 88 S HA 0.014 4.484 4.470 0.000 0.000 0.265 88 S C 0.940 175.523 174.600 -0.028 0.000 1.342 88 S CA 0.179 58.342 58.200 -0.062 0.000 1.005 88 S CB 0.836 64.000 63.200 -0.060 0.000 0.909 88 S HN 0.831 nan 8.310 nan 0.000 0.555 89 E N 1.074 121.253 120.200 -0.035 0.000 1.937 89 E HA -0.191 4.159 4.350 0.000 0.000 0.210 89 E C 0.950 177.543 176.600 -0.012 0.000 0.961 89 E CA 2.097 58.479 56.400 -0.030 0.000 0.883 89 E CB -0.326 29.358 29.700 -0.028 0.000 0.819 89 E HN 0.832 nan 8.360 nan 0.000 0.560 90 D N -0.886 119.510 120.400 -0.008 0.000 2.369 90 D HA 0.125 4.765 4.640 0.000 0.000 0.231 90 D C 0.155 176.452 176.300 -0.005 0.000 0.967 90 D CA 0.735 54.734 54.000 -0.002 0.000 0.905 90 D CB -0.227 40.574 40.800 0.001 0.000 1.044 90 D HN 0.304 nan 8.370 nan 0.000 0.487 91 G N 0.442 109.237 108.800 -0.008 0.000 2.391 91 G HA2 0.092 4.052 3.960 0.000 0.000 0.234 91 G HA3 0.092 4.052 3.960 0.000 0.000 0.234 91 G C -0.304 174.587 174.900 -0.015 0.000 1.284 91 G CA -0.150 44.943 45.100 -0.011 0.000 0.873 91 G HN 0.203 nan 8.290 nan 0.000 0.549 92 R N 2.243 122.735 120.500 -0.014 0.000 2.352 92 R HA 0.305 4.645 4.340 0.000 0.000 0.304 92 R C -1.192 175.093 176.300 -0.025 0.000 1.104 92 R CA -0.520 55.569 56.100 -0.018 0.000 0.991 92 R CB 1.150 31.446 30.300 -0.006 0.000 1.140 92 R HN 0.573 nan 8.270 nan 0.000 0.540 93 D N 0.340 120.714 120.400 -0.044 0.000 2.497 93 D HA 0.364 5.004 4.640 0.000 0.000 0.243 93 D C -0.740 175.507 176.300 -0.087 0.000 1.039 93 D CA -0.359 53.608 54.000 -0.055 0.000 1.052 93 D CB 1.496 42.262 40.800 -0.055 0.000 1.344 93 D HN 0.291 nan 8.370 nan 0.000 0.553 94 c N 1.401 119.944 118.600 -0.095 0.000 2.264 94 c HA 0.487 5.057 4.570 0.000 0.000 0.322 94 c C 0.000 174.033 174.090 -0.096 0.000 1.210 94 c CA -0.743 55.511 56.329 -0.126 0.000 1.539 94 c CB -1.212 41.199 42.510 -0.164 0.000 2.167 94 c HN 0.352 nan 8.230 nan 0.000 0.463 95 I N 2.537 122.945 120.570 -0.270 0.000 2.428 95 I HA 0.221 4.391 4.170 0.000 0.000 0.289 95 I C 0.841 176.889 176.117 -0.115 0.000 1.019 95 I CA 0.380 61.532 61.300 -0.246 0.000 1.351 95 I CB 1.073 38.796 38.000 -0.463 0.000 1.412 95 I HN 0.541 nan 8.210 nan 0.000 0.513 96 S N 4.335 120.011 115.700 -0.040 0.000 2.576 96 S HA 0.196 4.666 4.470 0.000 0.000 0.276 96 S C 0.010 174.566 174.600 -0.074 0.000 1.339 96 S CA -0.680 57.388 58.200 -0.221 0.000 1.039 96 S CB 0.348 63.425 63.200 -0.205 0.000 0.902 96 S HN 0.656 nan 8.310 nan 0.000 0.516 97 c N 3.763 122.301 118.600 -0.102 0.000 2.580 97 c HA 0.363 4.933 4.570 0.000 0.000 0.371 97 c C 0.710 174.811 174.090 0.017 0.000 1.308 97 c CA -0.570 55.768 56.329 0.015 0.000 2.428 97 c CB -0.093 42.417 42.510 -0.001 0.000 2.529 97 c HN 0.846 nan 8.230 nan 0.000 0.657 98 K N 1.385 121.813 120.400 0.046 0.000 2.267 98 K HA 0.173 4.493 4.320 0.000 0.000 0.282 98 K C -0.589 176.058 176.600 0.079 0.000 1.078 98 K CA -0.275 56.051 56.287 0.066 0.000 0.903 98 K CB 0.211 32.748 32.500 0.061 0.000 1.111 98 K HN 0.672 nan 8.250 nan 0.000 0.475 99 Y N 3.318 123.618 120.300 -0.000 0.000 2.810 99 Y HA -0.007 4.543 4.550 0.000 0.000 0.332 99 Y C 1.301 177.207 175.900 0.010 0.000 1.243 99 Y CA 2.184 60.286 58.100 0.002 0.000 1.537 99 Y CB 0.498 38.951 38.460 -0.011 0.000 1.265 99 Y HN 0.985 nan 8.280 nan 0.000 0.572 100 G N 3.629 112.207 108.800 -0.370 0.000 2.205 100 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 100 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 100 G C 0.744 175.612 174.900 -0.053 0.000 0.980 100 G CA 0.911 45.922 45.100 -0.149 0.000 0.632 100 G HN 0.633 nan 8.290 nan 0.000 0.533 101 Q N 0.183 119.968 119.800 -0.025 0.000 2.580 101 Q HA 0.369 4.709 4.340 0.000 0.000 0.239 101 Q C 0.511 176.528 176.000 0.029 0.000 0.873 101 Q CA 1.500 57.309 55.803 0.009 0.000 0.951 101 Q CB 0.719 29.473 28.738 0.026 0.000 1.172 101 Q HN 0.721 nan 8.270 nan 0.000 0.616 102 D N -1.720 118.703 120.400 0.040 0.000 2.596 102 D HA 0.393 5.033 4.640 0.000 0.000 0.262 102 D C -0.863 175.509 176.300 0.120 0.000 1.210 102 D CA -0.778 53.262 54.000 0.067 0.000 0.873 102 D CB 0.703 41.495 40.800 -0.013 0.000 1.408 102 D HN 0.147 nan 8.370 nan 0.000 0.441 103 Y N -2.438 117.826 120.300 -0.060 0.000 2.900 103 Y HA 0.801 5.351 4.550 0.000 0.000 0.318 103 Y C -1.545 174.329 175.900 -0.043 0.000 1.457 103 Y CA -0.977 57.081 58.100 -0.071 0.000 1.082 103 Y CB 1.367 39.766 38.460 -0.102 0.000 1.419 103 Y HN 0.753 nan 8.280 nan 0.000 0.459 104 S N -1.219 114.493 115.700 0.020 0.000 2.584 104 S HA 0.352 4.822 4.470 0.000 0.000 0.280 104 S C -0.953 173.674 174.600 0.045 0.000 1.162 104 S CA -0.248 57.918 58.200 -0.057 0.000 0.951 104 S CB 1.198 64.371 63.200 -0.045 0.000 1.108 104 S HN 0.791 nan 8.310 nan 0.000 0.464 105 T N 2.177 116.715 114.554 -0.026 0.000 3.057 105 T HA 0.227 4.577 4.350 0.000 0.000 0.254 105 T C 0.185 174.609 174.700 -0.461 0.000 1.094 105 T CA 0.724 62.665 62.100 -0.265 0.000 1.088 105 T CB -0.266 68.344 68.868 -0.431 0.000 0.934 105 T HN 0.760 nan 8.240 nan 0.000 0.497 106 H N -1.747 117.354 119.070 0.053 0.000 2.907 106 H HA 0.256 4.812 4.556 0.000 0.000 0.361 106 H C -0.902 174.449 175.328 0.038 0.000 1.194 106 H CA -1.571 54.522 56.048 0.075 0.000 1.152 106 H CB 0.460 30.297 29.762 0.126 0.000 1.867 106 H HN 0.134 nan 8.280 nan 0.000 0.561 107 W N 2.737 124.149 121.300 0.186 0.000 2.231 107 W HA 0.069 4.729 4.660 0.000 0.000 0.341 107 W C 1.005 177.587 176.519 0.105 0.000 1.298 107 W CA 0.914 58.324 57.345 0.108 0.000 1.266 107 W CB 0.296 29.799 29.460 0.071 0.000 1.172 107 W HN 0.579 nan 8.180 nan 0.000 0.568 108 N N 0.756 119.618 118.700 0.269 0.000 3.179 108 N HA 0.158 4.898 4.740 0.000 0.000 0.250 108 N C -1.594 174.005 175.510 0.148 0.000 1.507 108 N CA -0.766 52.395 53.050 0.185 0.000 0.883 108 N CB 1.547 40.114 38.487 0.134 0.000 1.435 108 N HN 0.336 nan 8.380 nan 0.000 0.532 109 D N 0.032 120.500 120.400 0.114 0.000 2.895 109 D HA 0.307 4.947 4.640 0.000 0.000 0.350 109 D C -0.446 175.903 176.300 0.082 0.000 1.389 109 D CA -0.267 53.788 54.000 0.091 0.000 0.812 109 D CB -0.216 40.630 40.800 0.076 0.000 1.164 109 D HN 0.399 nan 8.370 nan 0.000 0.455 110 L N 0.035 121.314 121.223 0.093 0.000 2.395 110 L HA 0.233 4.573 4.340 0.000 0.000 0.269 110 L C 0.779 177.693 176.870 0.073 0.000 1.133 110 L CA -0.843 54.044 54.840 0.079 0.000 0.812 110 L CB 1.042 43.138 42.059 0.063 0.000 1.125 110 L HN 0.025 nan 8.230 nan 0.000 0.452 111 L N 2.469 123.696 121.223 0.007 0.000 2.509 111 L HA 0.220 4.560 4.340 0.000 0.000 0.222 111 L C -0.268 176.151 176.870 -0.752 0.000 1.123 111 L CA 0.953 55.674 54.840 -0.198 0.000 0.856 111 L CB -0.366 41.579 42.059 -0.191 0.000 0.985 111 L HN 0.284 nan 8.230 nan 0.000 0.456 112 F N -2.699 117.080 119.950 -0.285 0.000 2.581 112 F HA 0.382 4.909 4.527 0.000 0.000 0.311 112 F C 0.301 175.904 175.800 -0.329 0.000 1.113 112 F CA -1.114 56.618 58.000 -0.446 0.000 0.935 112 F CB 0.817 39.670 39.000 -0.244 0.000 1.232 112 F HN -0.377 nan 8.300 nan 0.000 0.445 113 c N 2.210 120.707 118.600 -0.171 0.000 2.639 113 c HA 0.408 4.978 4.570 0.000 0.000 0.360 113 c C 0.050 174.037 174.090 -0.172 0.000 1.351 113 c CA -0.539 55.714 56.329 -0.127 0.000 2.408 113 c CB 0.105 42.566 42.510 -0.081 0.000 2.517 113 c HN 0.400 nan 8.230 nan 0.000 0.696 114 L N 2.811 123.807 121.223 -0.378 0.000 2.305 114 L HA 0.335 4.675 4.340 0.000 0.000 0.281 114 L C 0.758 177.434 176.870 -0.324 0.000 1.085 114 L CA 0.329 54.904 54.840 -0.442 0.000 0.813 114 L CB -0.062 41.543 42.059 -0.757 0.000 1.157 114 L HN 0.519 nan 8.230 nan 0.000 0.436 115 R N 1.239 121.670 120.500 -0.115 0.000 2.570 115 R HA 0.097 4.437 4.340 0.000 0.000 0.277 115 R C -0.360 176.025 176.300 0.143 0.000 1.039 115 R CA -0.205 55.897 56.100 0.003 0.000 1.065 115 R CB 0.144 30.437 30.300 -0.011 0.000 0.964 115 R HN 0.608 nan 8.270 nan 0.000 0.428 116 c N 1.676 120.370 118.600 0.157 0.000 2.656 116 c HA 0.205 4.775 4.570 0.000 0.000 0.391 116 c C 1.406 175.537 174.090 0.069 0.000 1.300 116 c CA -0.287 56.130 56.329 0.145 0.000 2.302 116 c CB 0.592 43.123 42.510 0.036 0.000 2.655 116 c HN 0.760 nan 8.230 nan 0.000 0.656 117 T N 0.810 115.384 114.554 0.032 0.000 2.902 117 T HA 0.597 4.947 4.350 0.000 0.000 0.283 117 T C -0.539 174.156 174.700 -0.009 0.000 1.009 117 T CA -0.672 61.436 62.100 0.014 0.000 1.051 117 T CB 0.708 69.585 68.868 0.015 0.000 0.999 117 T HN 0.614 nan 8.240 nan 0.000 0.474 118 R N 1.927 122.424 120.500 -0.006 0.000 2.294 118 R HA 0.525 4.865 4.340 0.000 0.000 0.319 118 R C -0.308 175.986 176.300 -0.011 0.000 0.984 118 R CA -0.421 55.673 56.100 -0.011 0.000 0.861 118 R CB 0.487 30.782 30.300 -0.008 0.000 1.104 118 R HN 0.822 nan 8.270 nan 0.000 0.451 119 c N 3.029 121.620 118.600 -0.014 0.000 2.662 119 c HA 0.120 4.690 4.570 0.000 0.000 0.420 119 c C 0.526 174.608 174.090 -0.014 0.000 1.314 119 c CA -0.683 55.637 56.329 -0.014 0.000 1.963 119 c CB -0.579 41.922 42.510 -0.015 0.000 2.686 119 c HN 0.837 nan 8.230 nan 0.000 0.609 120 D N 0.818 121.209 120.400 -0.016 0.000 2.432 120 D HA 0.284 4.924 4.640 0.000 0.000 0.258 120 D C 1.019 177.308 176.300 -0.019 0.000 1.146 120 D CA -0.293 53.697 54.000 -0.017 0.000 1.015 120 D CB 0.388 41.177 40.800 -0.019 0.000 1.107 120 D HN 0.523 nan 8.370 nan 0.000 0.529 121 S N -1.441 114.248 115.700 -0.019 0.000 2.493 121 S HA -0.062 4.408 4.470 0.000 0.000 0.243 121 S C 1.693 176.278 174.600 -0.024 0.000 0.991 121 S CA 0.519 58.708 58.200 -0.020 0.000 0.957 121 S CB -0.848 62.341 63.200 -0.018 0.000 0.756 121 S HN 0.700 nan 8.310 nan 0.000 0.521 122 G N -0.062 108.720 108.800 -0.029 0.000 3.159 122 G HA2 0.372 4.332 3.960 0.000 0.000 0.232 122 G HA3 0.372 4.332 3.960 0.000 0.000 0.232 122 G C 0.098 174.973 174.900 -0.041 0.000 1.116 122 G CA -0.467 44.611 45.100 -0.037 0.000 0.767 122 G HN 0.535 nan 8.290 nan 0.000 0.547 123 E N -0.626 119.553 120.200 -0.034 0.000 2.299 123 E HA 0.591 4.941 4.350 0.000 0.000 0.260 123 E C -0.906 175.677 176.600 -0.027 0.000 0.944 123 E CA -0.959 55.421 56.400 -0.034 0.000 0.815 123 E CB 2.828 32.512 29.700 -0.027 0.000 1.252 123 E HN 0.068 nan 8.360 nan 0.000 0.418 124 V N -1.980 117.918 119.914 -0.026 0.000 2.823 124 V HA 0.480 4.600 4.120 0.000 0.000 0.312 124 V C -0.536 175.550 176.094 -0.013 0.000 1.072 124 V CA -0.931 61.357 62.300 -0.020 0.000 0.937 124 V CB 1.751 33.561 31.823 -0.022 0.000 1.013 124 V HN 0.726 nan 8.190 nan 0.000 0.430 125 E N 2.324 122.519 120.200 -0.009 0.000 2.229 125 E HA 0.437 4.787 4.350 0.000 0.000 0.283 125 E C -0.050 176.550 176.600 -0.001 0.000 1.030 125 E CA -0.490 55.906 56.400 -0.007 0.000 0.836 125 E CB 1.615 31.310 29.700 -0.010 0.000 1.068 125 E HN 0.838 nan 8.360 nan 0.000 0.401 126 L N 2.862 124.088 121.223 0.004 0.000 2.298 126 L HA 0.106 4.446 4.340 0.000 0.000 0.209 126 L C 0.565 177.439 176.870 0.006 0.000 1.084 126 L CA 0.192 55.040 54.840 0.013 0.000 0.816 126 L CB 0.216 42.294 42.059 0.032 0.000 0.967 126 L HN 0.484 nan 8.230 nan 0.000 0.460 127 S N -1.270 114.426 115.700 -0.007 0.000 2.535 127 S HA 0.522 4.992 4.470 0.000 0.000 0.272 127 S C -2.969 171.610 174.600 -0.035 0.000 1.149 127 S CA -1.217 56.975 58.200 -0.014 0.000 0.888 127 S CB 2.135 65.323 63.200 -0.019 0.000 1.110 127 S HN -0.209 nan 8.310 nan 0.000 0.463 128 P HA 0.292 nan 4.420 nan 0.000 0.276 128 P C -0.120 177.097 177.300 -0.139 0.000 1.261 128 P CA -0.490 62.577 63.100 -0.055 0.000 0.800 128 P CB 0.663 32.368 31.700 0.008 0.000 1.066 129 c N 1.563 120.038 118.600 -0.208 0.000 2.644 129 c HA 0.483 5.053 4.570 0.000 0.000 0.417 129 c C 0.927 174.705 174.090 -0.521 0.000 1.304 129 c CA 0.600 56.736 56.329 -0.321 0.000 2.035 129 c CB -0.986 41.364 42.510 -0.268 0.000 2.673 129 c HN 0.796 nan 8.230 nan 0.000 0.602 130 T N 0.500 114.777 114.554 -0.462 0.000 2.864 130 T HA 0.402 4.752 4.350 0.000 0.000 0.289 130 T C 0.917 175.454 174.700 -0.272 0.000 1.082 130 T CA 0.239 62.038 62.100 -0.501 0.000 1.009 130 T CB 1.147 69.940 68.868 -0.125 0.000 1.234 130 T HN 0.741 nan 8.240 nan 0.000 0.526 131 T N -2.318 112.170 114.554 -0.110 0.000 3.077 131 T HA 0.006 4.356 4.350 0.000 0.000 0.269 131 T C 1.408 176.130 174.700 0.037 0.000 1.146 131 T CA 1.512 63.607 62.100 -0.007 0.000 1.091 131 T CB -0.631 68.235 68.868 -0.004 0.000 0.892 131 T HN 0.668 nan 8.240 nan 0.000 0.533 132 T N 0.045 114.595 114.554 -0.007 0.000 2.959 132 T HA 0.336 4.686 4.350 0.000 0.000 0.254 132 T C 0.361 175.022 174.700 -0.065 0.000 1.003 132 T CA -0.425 61.672 62.100 -0.004 0.000 0.950 132 T CB 0.242 69.098 68.868 -0.020 0.000 1.090 132 T HN 0.258 nan 8.240 nan 0.000 0.503 133 R N 1.738 122.106 120.500 -0.220 0.000 2.651 133 R HA 0.359 4.700 4.340 0.000 0.000 0.278 133 R C -1.178 174.679 176.300 -0.738 0.000 1.010 133 R CA -0.507 55.360 56.100 -0.389 0.000 0.896 133 R CB 1.688 31.854 30.300 -0.223 0.000 1.211 133 R HN 0.234 nan 8.270 nan 0.000 0.456 134 N N 0.457 118.542 118.700 -1.024 0.000 2.444 134 N HA 0.076 4.816 4.740 0.000 0.000 0.255 134 N C -0.576 174.686 175.510 -0.413 0.000 1.255 134 N CA -0.138 52.343 53.050 -0.949 0.000 0.933 134 N CB 0.835 38.905 38.487 -0.695 0.000 1.143 134 N HN 0.383 nan 8.380 nan 0.000 0.453 135 T N 0.886 115.274 114.554 -0.275 0.000 2.906 135 T HA 0.069 4.419 4.350 0.000 0.000 0.320 135 T C -0.079 174.555 174.700 -0.110 0.000 1.088 135 T CA -0.190 61.816 62.100 -0.156 0.000 1.120 135 T CB 0.718 69.527 68.868 -0.099 0.000 1.000 135 T HN 0.183 nan 8.240 nan 0.000 0.550 136 V N 2.339 122.212 119.914 -0.068 0.000 2.407 136 V HA 0.334 4.454 4.120 0.000 0.000 0.291 136 V C 0.015 176.105 176.094 -0.007 0.000 1.018 136 V CA -0.776 61.506 62.300 -0.030 0.000 0.842 136 V CB 1.022 32.835 31.823 -0.016 0.000 0.996 136 V HN 1.105 nan 8.190 nan 0.000 0.426 137 c N 4.246 122.849 118.600 0.005 0.000 2.470 137 c HA 0.862 5.432 4.570 0.000 0.000 0.341 137 c C -0.107 173.999 174.090 0.026 0.000 1.190 137 c CA -0.657 55.676 56.329 0.007 0.000 1.904 137 c CB 1.497 44.006 42.510 -0.003 0.000 2.354 137 c HN 0.932 nan 8.230 nan 0.000 0.509 138 Q N 0.392 120.195 119.800 0.006 0.000 2.418 138 Q HA 0.446 4.786 4.340 0.000 0.000 0.282 138 Q C -1.252 174.714 176.000 -0.056 0.000 1.044 138 Q CA -0.421 55.376 55.803 -0.010 0.000 0.813 138 Q CB 1.515 30.250 28.738 -0.004 0.000 1.428 138 Q HN 0.849 nan 8.270 nan 0.000 0.402 139 c N 2.375 120.920 118.600 -0.093 0.000 2.665 139 c HA 0.058 4.628 4.570 0.000 0.000 0.416 139 c C 0.660 174.689 174.090 -0.102 0.000 1.305 139 c CA 0.212 56.482 56.329 -0.099 0.000 1.903 139 c CB -0.349 42.089 42.510 -0.120 0.000 2.704 139 c HN 0.889 nan 8.230 nan 0.000 0.629 140 E N 1.865 122.020 120.200 -0.075 0.000 2.366 140 E HA 0.093 4.443 4.350 0.000 0.000 0.266 140 E C 0.266 176.827 176.600 -0.064 0.000 1.051 140 E CA -0.353 56.010 56.400 -0.063 0.000 0.884 140 E CB 0.502 30.175 29.700 -0.045 0.000 1.006 140 E HN 0.754 nan 8.360 nan 0.000 0.417 141 E N 2.511 122.675 120.200 -0.060 0.000 2.708 141 E HA -0.130 4.220 4.350 0.000 0.000 0.260 141 E C 0.434 177.015 176.600 -0.032 0.000 0.937 141 E CA 1.169 57.537 56.400 -0.054 0.000 0.953 141 E CB -0.172 29.502 29.700 -0.043 0.000 0.915 141 E HN 0.825 nan 8.360 nan 0.000 0.487 142 G N 2.979 111.767 108.800 -0.019 0.000 2.176 142 G HA2 -0.247 3.713 3.960 0.000 0.000 0.232 142 G HA3 -0.247 3.713 3.960 0.000 0.000 0.232 142 G C 0.164 175.091 174.900 0.045 0.000 0.986 142 G CA 0.364 45.468 45.100 0.008 0.000 0.643 142 G HN 0.989 nan 8.290 nan 0.000 0.522 143 T N -1.422 113.156 114.554 0.040 0.000 2.865 143 T HA 0.884 5.234 4.350 0.000 0.000 0.294 143 T C -0.528 174.242 174.700 0.116 0.000 1.119 143 T CA -0.247 61.887 62.100 0.057 0.000 1.007 143 T CB 2.817 71.654 68.868 -0.051 0.000 1.225 143 T HN 1.662 nan 8.240 nan 0.000 0.515 144 F N -1.635 118.261 119.950 -0.091 0.000 2.711 144 F HA 0.873 5.400 4.527 0.000 0.000 0.313 144 F C -1.032 174.731 175.800 -0.061 0.000 1.141 144 F CA -1.432 56.499 58.000 -0.114 0.000 0.941 144 F CB 1.724 40.669 39.000 -0.092 0.000 1.349 144 F HN 0.947 nan 8.300 nan 0.000 0.464 145 R N 1.124 121.659 120.500 0.058 0.000 2.651 145 R HA 0.642 4.982 4.340 0.000 0.000 0.278 145 R C -1.871 174.560 176.300 0.217 0.000 1.010 145 R CA -0.439 55.663 56.100 0.003 0.000 0.896 145 R CB 2.707 33.002 30.300 -0.009 0.000 1.211 145 R HN 0.989 nan 8.270 nan 0.000 0.456 146 E N 1.277 121.575 120.200 0.163 0.000 2.423 146 E HA 0.160 4.510 4.350 0.000 0.000 0.269 146 E C -0.137 176.532 176.600 0.116 0.000 0.948 146 E CA -1.029 55.488 56.400 0.194 0.000 0.802 146 E CB 1.202 31.041 29.700 0.233 0.000 1.339 146 E HN 0.647 nan 8.360 nan 0.000 0.445 147 E N -0.052 120.210 120.200 0.103 0.000 2.187 147 E HA -0.278 4.072 4.350 0.000 0.000 0.199 147 E C 0.299 176.929 176.600 0.051 0.000 1.004 147 E CA 1.679 58.120 56.400 0.069 0.000 0.813 147 E CB 0.066 29.800 29.700 0.058 0.000 0.736 147 E HN 0.463 nan 8.360 nan 0.000 0.468 148 D N -0.779 119.653 120.400 0.053 0.000 2.369 148 D HA 0.103 4.743 4.640 0.000 0.000 0.211 148 D C -0.296 176.017 176.300 0.022 0.000 1.077 148 D CA 0.222 54.243 54.000 0.036 0.000 0.842 148 D CB 0.794 41.617 40.800 0.038 0.000 0.947 148 D HN -0.107 nan 8.370 nan 0.000 0.509 149 S N 0.938 116.649 115.700 0.018 0.000 2.474 149 S HA 0.150 4.620 4.470 0.000 0.000 0.224 149 S C -1.866 172.720 174.600 -0.024 0.000 1.209 149 S CA -0.673 57.516 58.200 -0.019 0.000 1.212 149 S CB 1.500 64.666 63.200 -0.056 0.000 1.137 149 S HN 0.144 nan 8.310 nan 0.000 0.446 150 P HA 0.040 nan 4.420 nan 0.000 0.237 150 P C 0.757 178.050 177.300 -0.011 0.000 1.178 150 P CA 0.667 63.770 63.100 0.004 0.000 0.766 150 P CB 0.442 32.152 31.700 0.018 0.000 0.876 151 E N -0.958 119.228 120.200 -0.024 0.000 2.140 151 E HA 0.154 4.504 4.350 0.000 0.000 0.191 151 E C 0.985 177.560 176.600 -0.043 0.000 0.973 151 E CA 0.804 57.187 56.400 -0.027 0.000 0.829 151 E CB 0.157 29.843 29.700 -0.024 0.000 0.781 151 E HN 0.271 nan 8.360 nan 0.000 0.466 152 M N -0.007 119.553 119.600 -0.066 0.000 2.446 152 M HA 0.217 4.697 4.480 0.000 0.000 0.294 152 M C -0.847 175.370 176.300 -0.138 0.000 1.158 152 M CA -0.748 54.500 55.300 -0.085 0.000 0.899 152 M CB 2.103 34.655 32.600 -0.079 0.000 1.687 152 M HN -0.082 nan 8.290 nan 0.000 0.455 153 c N 2.550 121.062 118.600 -0.145 0.000 2.644 153 c HA 0.367 4.937 4.570 0.000 0.000 0.417 153 c C 0.764 174.677 174.090 -0.295 0.000 1.304 153 c CA -0.430 55.765 56.329 -0.223 0.000 2.035 153 c CB -0.319 42.096 42.510 -0.157 0.000 2.673 153 c HN 0.692 nan 8.230 nan 0.000 0.602 154 R N 1.702 121.867 120.500 -0.558 0.000 2.460 154 R HA 0.333 4.673 4.340 0.000 0.000 0.303 154 R C -0.352 175.738 176.300 -0.349 0.000 0.968 154 R CA -0.589 55.191 56.100 -0.533 0.000 0.889 154 R CB 0.998 30.843 30.300 -0.758 0.000 1.123 154 R HN 0.621 nan 8.270 nan 0.000 0.455 155 K N 1.781 122.127 120.400 -0.090 0.000 2.447 155 K HA 0.038 4.358 4.320 0.000 0.000 0.281 155 K C -0.099 176.636 176.600 0.224 0.000 1.031 155 K CA -0.036 56.281 56.287 0.049 0.000 1.019 155 K CB 0.571 33.087 32.500 0.026 0.000 0.918 155 K HN 0.537 nan 8.250 nan 0.000 0.476 156 c N 2.920 121.676 118.600 0.260 0.000 2.676 156 c HA 0.105 4.676 4.570 0.000 0.000 0.416 156 c C 1.058 175.211 174.090 0.104 0.000 1.299 156 c CA -0.376 56.088 56.329 0.225 0.000 2.048 156 c CB -0.328 42.247 42.510 0.107 0.000 2.713 156 c HN 0.712 nan 8.230 nan 0.000 0.624 157 R N 1.465 121.999 120.500 0.057 0.000 2.490 157 R HA 0.180 4.520 4.340 0.000 0.000 0.280 157 R C 1.512 177.816 176.300 0.006 0.000 1.077 157 R CA 0.311 56.428 56.100 0.029 0.000 1.065 157 R CB 0.704 31.011 30.300 0.013 0.000 1.003 157 R HN 0.954 nan 8.270 nan 0.000 0.470 158 T N -1.126 113.431 114.554 0.006 0.000 2.857 158 T HA 0.063 4.413 4.350 0.000 0.000 0.266 158 T C 0.997 175.690 174.700 -0.011 0.000 1.048 158 T CA 0.677 62.776 62.100 -0.003 0.000 1.139 158 T CB 0.213 69.081 68.868 -0.001 0.000 0.874 158 T HN 0.641 nan 8.240 nan 0.000 0.455 159 G N -0.908 107.885 108.800 -0.012 0.000 2.695 159 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 159 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 159 G C -1.110 173.778 174.900 -0.021 0.000 1.410 159 G CA -0.827 44.261 45.100 -0.019 0.000 0.844 159 G HN 0.405 nan 8.290 nan 0.000 0.478 160 c N 0.633 119.215 118.600 -0.029 0.000 2.534 160 c HA 0.547 5.117 4.570 0.000 0.000 0.385 160 c C -1.277 172.797 174.090 -0.027 0.000 1.264 160 c CA -0.522 55.788 56.329 -0.032 0.000 2.342 160 c CB 0.553 43.034 42.510 -0.048 0.000 2.564 160 c HN 0.579 nan 8.230 nan 0.000 0.603 161 P HA 0.132 nan 4.420 nan 0.000 0.272 161 P C -0.328 176.960 177.300 -0.020 0.000 1.254 161 P CA -0.273 62.820 63.100 -0.012 0.000 0.795 161 P CB 0.364 32.063 31.700 -0.001 0.000 1.022 162 R N 0.991 121.485 120.500 -0.011 0.000 2.480 162 R HA 0.243 4.583 4.340 0.000 0.000 0.303 162 R C 1.391 177.683 176.300 -0.013 0.000 0.985 162 R CA 1.202 57.294 56.100 -0.012 0.000 1.051 162 R CB -1.209 29.090 30.300 -0.002 0.000 0.935 162 R HN 0.926 nan 8.270 nan 0.000 0.410 163 G N 1.891 110.670 108.800 -0.036 0.000 2.213 163 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 163 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 163 G C 0.106 174.883 174.900 -0.205 0.000 0.991 163 G CA -0.025 45.048 45.100 -0.045 0.000 0.629 163 G HN 0.481 nan 8.290 nan 0.000 0.517 164 M N 0.965 120.450 119.600 -0.190 0.000 2.508 164 M HA 0.654 5.134 4.480 0.000 0.000 0.327 164 M C 0.380 176.544 176.300 -0.227 0.000 1.160 164 M CA -1.104 54.022 55.300 -0.290 0.000 0.980 164 M CB 2.569 35.107 32.600 -0.104 0.000 1.693 164 M HN 0.402 nan 8.290 nan 0.000 0.452 165 V N -0.445 119.321 119.914 -0.246 0.000 2.769 165 V HA 0.579 4.700 4.120 0.000 0.000 0.312 165 V C 0.738 176.783 176.094 -0.081 0.000 1.058 165 V CA -1.094 61.123 62.300 -0.139 0.000 0.952 165 V CB 1.312 33.059 31.823 -0.128 0.000 1.019 165 V HN 0.772 nan 8.190 nan 0.000 0.445 166 K N 1.319 121.685 120.400 -0.057 0.000 2.485 166 K HA -0.054 4.266 4.320 0.000 0.000 0.221 166 K C 1.328 177.910 176.600 -0.030 0.000 0.715 166 K CA 2.032 58.294 56.287 -0.041 0.000 0.906 166 K CB -0.629 31.851 32.500 -0.034 0.000 0.426 166 K HN 1.205 nan 8.250 nan 0.000 0.971 167 V N -3.106 116.794 119.914 -0.022 0.000 0.350 167 V HA -0.192 3.928 4.120 0.000 0.000 0.091 167 V C 0.329 176.415 176.094 -0.013 0.000 2.845 167 V CA 1.432 63.725 62.300 -0.012 0.000 3.867 167 V CB -1.418 30.402 31.823 -0.005 0.000 1.111 167 V HN 0.713 nan 8.190 nan 0.000 1.171 168 G N 0.440 109.227 108.800 -0.022 0.000 2.723 168 G HA2 0.614 4.574 3.960 0.000 0.000 0.295 168 G HA3 0.614 4.574 3.960 0.000 0.000 0.295 168 G C -1.442 173.435 174.900 -0.039 0.000 1.464 168 G CA -0.159 44.926 45.100 -0.025 0.000 1.012 168 G HN 0.078 nan 8.290 nan 0.000 0.522 169 D N 0.430 120.812 120.400 -0.031 0.000 2.312 169 D HA 0.215 4.855 4.640 0.000 0.000 0.248 169 D C 0.615 176.876 176.300 -0.064 0.000 1.086 169 D CA -0.033 53.942 54.000 -0.041 0.000 0.948 169 D CB 2.063 42.848 40.800 -0.024 0.000 1.162 169 D HN 0.440 nan 8.370 nan 0.000 0.446 170 c N 1.693 120.243 118.600 -0.084 0.000 2.596 170 c HA 0.264 4.835 4.570 0.000 0.000 0.414 170 c C 0.724 174.755 174.090 -0.098 0.000 1.396 170 c CA 0.462 56.717 56.329 -0.123 0.000 1.698 170 c CB -0.784 41.672 42.510 -0.089 0.000 2.572 170 c HN 0.516 nan 8.230 nan 0.000 0.604 171 T N 5.320 119.800 114.554 -0.124 0.000 2.888 171 T HA 0.547 4.897 4.350 0.000 0.000 0.288 171 T C -2.113 172.408 174.700 -0.298 0.000 1.063 171 T CA -1.092 60.921 62.100 -0.144 0.000 1.010 171 T CB 1.890 70.800 68.868 0.070 0.000 1.214 171 T HN 0.476 nan 8.240 nan 0.000 0.533 172 P HA 0.135 nan 4.420 nan 0.000 0.230 172 P C 0.349 177.205 177.300 -0.741 0.000 1.158 172 P CA 0.696 63.253 63.100 -0.905 0.000 0.769 172 P CB 0.165 30.977 31.700 -1.480 0.000 0.807 173 W N -1.444 119.925 121.300 0.116 0.000 2.846 173 W HA 0.506 5.166 4.660 0.000 0.000 0.391 173 W C 0.196 176.785 176.519 0.116 0.000 1.011 173 W CA -0.181 57.243 57.345 0.132 0.000 1.832 173 W CB 0.064 29.566 29.460 0.069 0.000 1.151 173 W HN -0.124 nan 8.180 nan 0.000 0.582 174 S N 0.592 116.356 115.700 0.107 0.000 2.556 174 S HA 0.191 4.661 4.470 0.000 0.000 0.280 174 S C -0.960 173.189 174.600 -0.751 0.000 1.141 174 S CA -0.389 57.676 58.200 -0.225 0.000 0.883 174 S CB 1.761 64.934 63.200 -0.045 0.000 1.103 174 S HN -0.055 nan 8.310 nan 0.000 0.453 175 D N 1.523 121.126 120.400 -1.328 0.000 2.356 175 D HA 0.359 4.999 4.640 0.000 0.000 0.258 175 D C 0.342 176.372 176.300 -0.450 0.000 1.279 175 D CA -0.221 53.101 54.000 -1.130 0.000 1.016 175 D CB 0.282 40.553 40.800 -0.883 0.000 1.107 175 D HN 0.488 nan 8.370 nan 0.000 0.544 176 I N 0.781 121.187 120.570 -0.272 0.000 2.779 176 I HA 0.044 4.214 4.170 0.000 0.000 0.285 176 I C 0.656 176.703 176.117 -0.116 0.000 1.134 176 I CA 0.422 61.634 61.300 -0.147 0.000 1.398 176 I CB 0.481 38.426 38.000 -0.093 0.000 1.404 176 I HN 0.175 nan 8.210 nan 0.000 0.587 177 E N 4.446 124.600 120.200 -0.076 0.000 2.133 177 E HA 0.354 4.704 4.350 0.000 0.000 0.274 177 E C -1.319 175.259 176.600 -0.035 0.000 0.930 177 E CA -0.451 55.919 56.400 -0.050 0.000 0.770 177 E CB 1.446 31.126 29.700 -0.034 0.000 1.104 177 E HN 0.475 nan 8.360 nan 0.000 0.403 178 c N 2.829 121.413 118.600 -0.026 0.000 2.382 178 c HA 0.476 5.046 4.570 0.000 0.000 0.327 178 c C 0.438 174.529 174.090 0.003 0.000 1.250 178 c CA -0.775 55.540 56.329 -0.022 0.000 1.707 178 c CB 1.036 43.531 42.510 -0.025 0.000 2.272 178 c HN 0.484 nan 8.230 nan 0.000 0.506 179 V N 3.537 123.453 119.914 0.003 0.000 2.532 179 V HA 0.518 4.638 4.120 0.000 0.000 0.295 179 V C 0.072 176.277 176.094 0.183 0.000 1.041 179 V CA 0.161 62.505 62.300 0.074 0.000 0.926 179 V CB 1.329 33.202 31.823 0.083 0.000 0.992 179 V HN 1.062 nan 8.190 nan 0.000 0.457 180 H N 1.812 120.880 119.070 -0.003 0.000 3.167 180 H HA -0.036 4.520 4.556 0.000 0.000 0.199 180 H C 0.460 175.787 175.328 -0.001 0.000 1.036 180 H CA -0.193 55.854 56.048 -0.002 0.000 1.141 180 H CB -0.947 28.814 29.762 -0.002 0.000 1.202 180 H HN 0.543 nan 8.280 nan 0.000 0.300 181 K N 2.015 122.475 120.400 0.100 0.000 2.994 181 K HA 0.285 4.605 4.320 0.000 0.000 0.231 181 K C -0.610 176.007 176.600 0.028 0.000 1.174 181 K CA 0.195 56.511 56.287 0.050 0.000 1.221 181 K CB 0.192 32.716 32.500 0.040 0.000 1.166 181 K HN 0.271 nan 8.250 nan 0.000 0.453 182 E N -0.701 119.504 120.200 0.009 0.000 7.552 182 E HA -0.117 4.233 4.350 0.000 0.000 0.418 182 E C -1.297 175.278 176.600 -0.040 0.000 0.537 182 E CA 0.286 56.666 56.400 -0.033 0.000 1.114 182 E CB -1.368 28.322 29.700 -0.017 0.000 0.948 182 E HN 0.299 nan 8.360 nan 0.000 0.262 183 S N -0.124 115.506 115.700 -0.115 0.000 2.683 183 S HA 0.376 4.846 4.470 0.000 0.000 0.276 183 S C 0.741 175.205 174.600 -0.227 0.000 0.886 183 S CA 0.588 58.722 58.200 -0.110 0.000 1.071 183 S CB 0.013 63.210 63.200 -0.005 0.000 1.346 183 S HN 0.863 nan 8.310 nan 0.000 0.453 184 G N 1.084 109.803 108.800 -0.134 0.000 2.662 184 G HA2 0.285 4.245 3.960 0.000 0.000 0.215 184 G HA3 0.285 4.245 3.960 0.000 0.000 0.215 184 G C -0.187 174.603 174.900 -0.183 0.000 1.310 184 G CA 1.329 46.353 45.100 -0.127 0.000 0.849 184 G HN 0.769 nan 8.290 nan 0.000 0.568 185 D N 0.000 120.403 120.400 0.005 0.000 6.856 185 D HA 0.000 4.640 4.640 0.000 0.000 0.175 185 D CA 0.000 54.122 54.000 0.204 0.000 0.868 185 D CB 0.000 40.868 40.800 0.114 0.000 0.688 185 D HN 0.000 nan 8.370 nan 0.000 0.683