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 2h47_1_E DATA FIRST_RESID 11 DATA SEQUENCE DHISLNPDLA NEDEVNScDY WRHcAVDGFL cSccGGTTTT cPPGSTPSPI DATA SEQUENCE SXIGTcHNPH DGKDYLISYH DccGKTAcGR cQcNTQTRER PGYEFFLHND DATA SEQUENCE VNWcMANENS TFHcTTSVLV GLAKN 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.382 176.300 0.136 0.000 2.045 11 D CA 0.000 54.049 54.000 0.082 0.000 0.868 11 D CB 0.000 40.831 40.800 0.051 0.000 0.688 12 H N 2.410 121.482 119.070 0.004 0.000 3.016 12 H HA 0.161 4.717 4.556 -0.000 0.000 0.289 12 H C 0.098 175.421 175.328 -0.008 0.000 1.224 12 H CA -0.490 55.555 56.048 -0.004 0.000 1.485 12 H CB 0.644 30.401 29.762 -0.009 0.000 1.999 12 H HN 0.256 nan 8.280 nan 0.000 0.511 13 I N 1.794 122.576 120.570 0.353 0.000 2.493 13 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 13 I C 1.553 177.639 176.117 -0.053 0.000 1.160 13 I CA 1.879 63.237 61.300 0.096 0.000 1.445 13 I CB -0.190 37.862 38.000 0.086 0.000 1.086 13 I HN 0.429 nan 8.210 nan 0.000 0.433 14 S N 1.015 116.526 115.700 -0.315 0.000 2.584 14 S HA -0.000 4.470 4.470 -0.000 0.000 0.240 14 S C 1.637 176.209 174.600 -0.046 0.000 0.975 14 S CA 0.703 58.725 58.200 -0.296 0.000 0.949 14 S CB -0.778 62.055 63.200 -0.612 0.000 0.761 14 S HN 0.633 nan 8.310 nan 0.000 0.536 15 L N 1.478 122.662 121.223 -0.066 0.000 2.116 15 L HA 0.130 4.470 4.340 -0.000 0.000 0.200 15 L C 1.137 178.042 176.870 0.057 0.000 1.084 15 L CA 0.887 55.730 54.840 0.006 0.000 0.766 15 L CB -0.679 41.351 42.059 -0.048 0.000 0.930 15 L HN 0.555 nan 8.230 nan 0.000 0.453 16 N N 0.391 119.115 118.700 0.041 0.000 2.414 16 N HA 0.121 4.861 4.740 -0.000 0.000 0.256 16 N C -2.218 173.328 175.510 0.059 0.000 1.029 16 N CA -1.291 51.783 53.050 0.041 0.000 0.948 16 N CB 1.544 40.044 38.487 0.022 0.000 1.102 16 N HN -0.124 nan 8.380 nan 0.000 0.496 17 P HA -0.189 nan 4.420 nan 0.000 0.219 17 P C 0.040 177.333 177.300 -0.011 0.000 1.144 17 P CA 1.036 64.167 63.100 0.053 0.000 0.806 17 P CB 0.121 31.861 31.700 0.066 0.000 0.771 18 D N -1.151 119.250 120.400 0.002 0.000 2.378 18 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 18 D C 0.896 177.189 176.300 -0.011 0.000 1.012 18 D CA 0.686 54.680 54.000 -0.009 0.000 0.905 18 D CB 0.020 40.820 40.800 -0.001 0.000 0.895 18 D HN 0.309 nan 8.370 nan 0.000 0.532 19 L N 0.511 121.730 121.223 -0.006 0.000 3.100 19 L HA 0.507 4.847 4.340 -0.000 0.000 0.259 19 L C 0.146 177.004 176.870 -0.019 0.000 1.316 19 L CA -0.356 54.480 54.840 -0.006 0.000 0.992 19 L CB 0.433 42.497 42.059 0.007 0.000 1.390 19 L HN -0.141 nan 8.230 nan 0.000 0.550 20 A N -0.403 122.392 122.820 -0.042 0.000 2.588 20 A HA 0.509 4.829 4.320 -0.000 0.000 0.290 20 A C -1.140 176.399 177.584 -0.075 0.000 1.136 20 A CA -0.725 51.273 52.037 -0.066 0.000 0.681 20 A CB 1.182 20.115 19.000 -0.111 0.000 1.282 20 A HN 0.304 nan 8.150 nan 0.000 0.421 21 N N 0.969 119.622 118.700 -0.077 0.000 2.472 21 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 21 N C 0.296 175.750 175.510 -0.093 0.000 1.081 21 N CA -0.563 52.448 53.050 -0.064 0.000 0.973 21 N CB 1.039 39.501 38.487 -0.041 0.000 1.105 21 N HN 0.626 nan 8.380 nan 0.000 0.470 22 E N 1.728 121.884 120.200 -0.074 0.000 2.164 22 E HA -0.280 4.070 4.350 -0.000 0.000 0.206 22 E C 0.492 177.042 176.600 -0.082 0.000 1.032 22 E CA 1.611 57.965 56.400 -0.077 0.000 0.832 22 E CB -0.135 29.537 29.700 -0.047 0.000 0.742 22 E HN 0.597 nan 8.360 nan 0.000 0.460 23 D N 0.320 120.685 120.400 -0.058 0.000 2.309 23 D HA -0.112 4.528 4.640 -0.000 0.000 0.212 23 D C 1.830 178.100 176.300 -0.050 0.000 0.968 23 D CA 0.654 54.630 54.000 -0.039 0.000 0.882 23 D CB -0.071 40.719 40.800 -0.018 0.000 0.918 23 D HN 0.395 nan 8.370 nan 0.000 0.503 24 E N -0.246 119.888 120.200 -0.110 0.000 2.042 24 E HA -0.104 4.246 4.350 -0.000 0.000 0.189 24 E C 2.113 178.504 176.600 -0.348 0.000 0.974 24 E CA 0.738 57.048 56.400 -0.151 0.000 0.806 24 E CB 0.381 29.976 29.700 -0.176 0.000 0.769 24 E HN 0.152 nan 8.360 nan 0.000 0.451 25 V N 0.057 119.666 119.914 -0.508 0.000 2.667 25 V HA -0.084 4.036 4.120 -0.000 0.000 0.252 25 V C 1.387 177.462 176.094 -0.032 0.000 1.065 25 V CA 1.422 63.395 62.300 -0.545 0.000 1.083 25 V CB -0.546 31.044 31.823 -0.389 0.000 0.692 25 V HN 0.132 nan 8.190 nan 0.000 0.468 26 N N 0.912 119.585 118.700 -0.045 0.000 2.461 26 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 26 N C 0.866 176.396 175.510 0.033 0.000 1.134 26 N CA 0.783 53.834 53.050 0.001 0.000 0.878 26 N CB 0.145 38.620 38.487 -0.019 0.000 0.972 26 N HN 0.619 nan 8.380 nan 0.000 0.456 27 S N -0.839 114.906 115.700 0.075 0.000 2.616 27 S HA 0.158 4.628 4.470 -0.000 0.000 0.277 27 S C 1.388 176.099 174.600 0.185 0.000 1.234 27 S CA -0.662 57.602 58.200 0.107 0.000 1.028 27 S CB 0.880 64.147 63.200 0.112 0.000 0.988 27 S HN 0.287 nan 8.310 nan 0.000 0.522 28 c N 2.067 120.746 118.600 0.131 0.000 2.481 28 c HA 0.111 4.681 4.570 -0.000 0.000 0.275 28 c C 1.528 175.735 174.090 0.195 0.000 1.419 28 c CA -0.020 56.391 56.329 0.136 0.000 1.773 28 c CB -1.261 41.288 42.510 0.066 0.000 1.862 28 c HN 0.807 nan 8.230 nan 0.000 0.530 29 D N -0.738 119.779 120.400 0.195 0.000 2.340 29 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 29 D C 0.429 176.893 176.300 0.275 0.000 1.039 29 D CA 0.007 54.125 54.000 0.196 0.000 0.866 29 D CB -0.324 40.571 40.800 0.159 0.000 0.913 29 D HN 0.621 nan 8.370 nan 0.000 0.523 30 Y N 1.864 122.248 120.300 0.140 0.000 2.620 30 Y HA -0.142 4.408 4.550 -0.000 0.000 0.330 30 Y C 1.864 177.735 175.900 -0.048 0.000 1.186 30 Y CA -0.899 57.218 58.100 0.029 0.000 1.467 30 Y CB 0.630 39.014 38.460 -0.127 0.000 1.262 30 Y HN 0.138 nan 8.280 nan 0.000 0.550 31 W N 6.912 128.028 121.300 -0.307 0.000 2.331 31 W HA -0.270 4.390 4.660 -0.000 0.000 0.291 31 W C 1.116 177.427 176.519 -0.346 0.000 1.214 31 W CA 1.621 58.792 57.345 -0.290 0.000 1.228 31 W CB -0.482 28.826 29.460 -0.252 0.000 1.135 31 W HN 0.675 nan 8.180 nan 0.000 0.537 32 R N 0.057 119.526 120.500 -1.718 0.000 2.310 32 R HA 0.007 4.347 4.340 -0.000 0.000 0.202 32 R C 0.862 176.875 176.300 -0.479 0.000 0.933 32 R CA 0.792 56.073 56.100 -1.364 0.000 1.054 32 R CB -0.981 28.212 30.300 -1.845 0.000 0.985 32 R HN 0.120 nan 8.270 nan 0.000 0.489 33 H N 0.771 119.752 119.070 -0.148 0.000 2.568 33 H HA 0.089 4.645 4.556 -0.000 0.000 0.302 33 H C 1.345 176.698 175.328 0.042 0.000 1.065 33 H CA -0.427 55.657 56.048 0.060 0.000 1.140 33 H CB 0.126 29.921 29.762 0.054 0.000 1.474 33 H HN 0.429 nan 8.280 nan 0.000 0.545 34 c N -0.564 118.141 118.600 0.176 0.000 2.430 34 c HA 0.325 4.895 4.570 -0.000 0.000 0.288 34 c C 1.796 175.936 174.090 0.082 0.000 1.448 34 c CA 0.474 56.886 56.329 0.138 0.000 1.784 34 c CB -0.906 41.702 42.510 0.162 0.000 1.776 34 c HN 0.507 nan 8.230 nan 0.000 0.547 35 A N -0.161 122.662 122.820 0.004 0.000 2.568 35 A HA 0.580 4.900 4.320 -0.000 0.000 0.287 35 A C -0.022 177.195 177.584 -0.611 0.000 0.967 35 A CA -0.042 51.893 52.037 -0.170 0.000 1.004 35 A CB -0.053 18.993 19.000 0.076 0.000 1.233 35 A HN 0.317 nan 8.150 nan 0.000 0.513 36 V N 1.260 120.824 119.914 -0.583 0.000 2.530 36 V HA 0.341 4.461 4.120 -0.000 0.000 0.282 36 V C -0.502 175.402 176.094 -0.317 0.000 1.048 36 V CA 0.103 62.064 62.300 -0.566 0.000 0.997 36 V CB 1.357 32.985 31.823 -0.325 0.000 0.987 36 V HN 0.511 nan 8.190 nan 0.000 0.477 37 D N 3.358 123.574 120.400 -0.307 0.000 2.346 37 D HA 0.631 5.271 4.640 -0.000 0.000 0.255 37 D C 0.060 176.169 176.300 -0.318 0.000 1.276 37 D CA 0.700 54.536 54.000 -0.273 0.000 0.941 37 D CB 0.855 41.494 40.800 -0.269 0.000 1.199 37 D HN 0.802 nan 8.370 nan 0.000 0.537 38 G N 1.375 109.989 108.800 -0.311 0.000 2.455 38 G HA2 0.197 4.157 3.960 -0.000 0.000 0.223 38 G HA3 0.197 4.157 3.960 -0.000 0.000 0.223 38 G C -1.458 173.193 174.900 -0.415 0.000 1.226 38 G CA -0.884 43.977 45.100 -0.398 0.000 0.948 38 G HN 0.206 nan 8.290 nan 0.000 0.478 39 F N 0.705 120.743 119.950 0.145 0.000 2.480 39 F HA 0.660 5.187 4.527 -0.000 0.000 0.329 39 F C 0.559 176.316 175.800 -0.072 0.000 1.091 39 F CA -0.935 57.048 58.000 -0.029 0.000 0.972 39 F CB 1.915 40.839 39.000 -0.126 0.000 1.150 39 F HN 0.140 nan 8.300 nan 0.000 0.467 40 L N 2.742 124.003 121.223 0.062 0.000 2.325 40 L HA 0.143 4.483 4.340 -0.000 0.000 0.284 40 L C 0.647 177.506 176.870 -0.019 0.000 1.089 40 L CA -0.577 54.234 54.840 -0.048 0.000 0.836 40 L CB 0.588 42.548 42.059 -0.164 0.000 1.184 40 L HN 0.932 nan 8.230 nan 0.000 0.444 41 c N 0.388 118.989 118.600 0.001 0.000 2.398 41 c HA -0.205 4.365 4.570 -0.000 0.000 0.279 41 c C 2.850 176.941 174.090 0.001 0.000 1.250 41 c CA 1.354 57.682 56.329 -0.000 0.000 1.786 41 c CB -0.994 41.543 42.510 0.045 0.000 2.018 41 c HN 1.031 nan 8.230 nan 0.000 0.494 42 S N -0.861 114.844 115.700 0.009 0.000 2.465 42 S HA -0.162 4.308 4.470 -0.000 0.000 0.241 42 S C 1.151 175.744 174.600 -0.012 0.000 1.000 42 S CA 1.746 59.951 58.200 0.009 0.000 0.964 42 S CB -0.764 62.452 63.200 0.026 0.000 0.763 42 S HN 0.735 nan 8.310 nan 0.000 0.512 43 c N -0.001 118.583 118.600 -0.027 0.000 3.183 43 c HA 0.446 5.016 4.570 -0.000 0.000 0.285 43 c C 1.392 175.447 174.090 -0.058 0.000 1.313 43 c CA -0.786 55.520 56.329 -0.039 0.000 1.711 43 c CB -1.333 41.152 42.510 -0.042 0.000 2.135 43 c HN 0.680 nan 8.230 nan 0.000 0.651 44 c N 1.074 119.641 118.600 -0.056 0.000 2.760 44 c HA 0.527 5.097 4.570 -0.000 0.000 0.293 44 c C 1.789 175.882 174.090 0.005 0.000 1.383 44 c CA 0.434 56.722 56.329 -0.068 0.000 1.771 44 c CB -1.596 40.812 42.510 -0.169 0.000 2.353 44 c HN 0.800 nan 8.230 nan 0.000 0.578 45 G N 0.551 109.351 108.800 -0.000 0.000 2.131 45 G HA2 0.052 4.012 3.960 -0.000 0.000 0.223 45 G HA3 0.052 4.012 3.960 -0.000 0.000 0.223 45 G C 0.206 175.117 174.900 0.018 0.000 0.990 45 G CA 0.096 45.203 45.100 0.011 0.000 0.671 45 G HN 0.859 nan 8.290 nan 0.000 0.521 46 G N -1.478 107.333 108.800 0.019 0.000 3.086 46 G HA2 0.969 4.929 3.960 -0.000 0.000 0.282 46 G HA3 0.969 4.929 3.960 -0.000 0.000 0.282 46 G C -0.016 174.895 174.900 0.019 0.000 1.343 46 G CA 0.853 45.967 45.100 0.023 0.000 0.895 46 G HN 1.297 nan 8.290 nan 0.000 0.557 47 T N -3.996 110.574 114.554 0.026 0.000 2.841 47 T HA 0.481 4.831 4.350 -0.000 0.000 0.276 47 T C 1.594 176.326 174.700 0.053 0.000 1.003 47 T CA 0.700 62.818 62.100 0.029 0.000 0.995 47 T CB 1.000 69.881 68.868 0.021 0.000 1.260 47 T HN 0.992 nan 8.240 nan 0.000 0.581 48 T N -2.001 112.596 114.554 0.072 0.000 3.098 48 T HA 0.018 4.368 4.350 -0.000 0.000 0.266 48 T C 1.366 176.125 174.700 0.097 0.000 1.145 48 T CA 1.292 63.466 62.100 0.123 0.000 1.092 48 T CB -0.978 67.992 68.868 0.170 0.000 0.908 48 T HN 0.987 nan 8.240 nan 0.000 0.526 49 T N -1.472 113.117 114.554 0.059 0.000 3.192 49 T HA 0.296 4.646 4.350 -0.000 0.000 0.295 49 T C 0.303 175.017 174.700 0.023 0.000 0.947 49 T CA 0.076 62.199 62.100 0.038 0.000 0.916 49 T CB 0.290 69.167 68.868 0.014 0.000 1.169 49 T HN 0.531 nan 8.240 nan 0.000 0.540 50 T N -0.207 114.366 114.554 0.031 0.000 2.881 50 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 50 T C -0.066 174.656 174.700 0.036 0.000 1.000 50 T CA -0.634 61.479 62.100 0.022 0.000 0.978 50 T CB 0.761 69.636 68.868 0.013 0.000 0.997 50 T HN 0.250 nan 8.240 nan 0.000 0.443 51 c N 5.085 123.707 118.600 0.036 0.000 2.644 51 c HA 0.392 4.962 4.570 -0.000 0.000 0.417 51 c C -1.717 172.400 174.090 0.044 0.000 1.304 51 c CA -0.573 55.787 56.329 0.052 0.000 2.035 51 c CB -0.336 42.201 42.510 0.045 0.000 2.673 51 c HN 0.715 nan 8.230 nan 0.000 0.602 52 P HA 0.116 nan 4.420 nan 0.000 0.268 52 P C -2.457 174.847 177.300 0.008 0.000 1.208 52 P CA -0.493 62.642 63.100 0.060 0.000 0.777 52 P CB -0.212 31.582 31.700 0.156 0.000 0.875 53 P HA -0.013 nan 4.420 nan 0.000 0.261 53 P C 0.961 178.227 177.300 -0.057 0.000 1.173 53 P CA 1.651 64.737 63.100 -0.024 0.000 0.760 53 P CB -0.037 31.652 31.700 -0.018 0.000 0.783 54 G N 1.635 110.401 108.800 -0.057 0.000 2.176 54 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 54 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 54 G C 0.287 175.121 174.900 -0.109 0.000 0.979 54 G CA 0.303 45.356 45.100 -0.078 0.000 0.641 54 G HN 0.775 nan 8.290 nan 0.000 0.530 55 S N -0.711 114.923 115.700 -0.110 0.000 2.690 55 S HA 0.826 5.296 4.470 -0.000 0.000 0.291 55 S C -0.287 174.295 174.600 -0.031 0.000 1.138 55 S CA 0.104 58.236 58.200 -0.112 0.000 1.013 55 S CB 2.372 65.490 63.200 -0.138 0.000 1.053 55 S HN 0.571 nan 8.310 nan 0.000 0.539 56 T N 2.915 117.470 114.554 0.001 0.000 2.824 56 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 56 T C -2.827 171.912 174.700 0.065 0.000 0.993 56 T CA -1.232 60.885 62.100 0.029 0.000 0.967 56 T CB 1.506 70.394 68.868 0.033 0.000 0.960 56 T HN 0.398 nan 8.240 nan 0.000 0.441 57 P HA 0.174 nan 4.420 nan 0.000 0.269 57 P C -0.409 176.964 177.300 0.121 0.000 1.215 57 P CA -0.412 62.737 63.100 0.081 0.000 0.780 57 P CB 0.420 32.129 31.700 0.016 0.000 0.898 58 S N 2.359 118.176 115.700 0.196 0.000 2.554 58 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 58 S C -1.699 173.058 174.600 0.262 0.000 1.242 58 S CA -1.217 57.126 58.200 0.238 0.000 1.051 58 S CB 0.929 64.314 63.200 0.308 0.000 0.986 58 S HN 0.360 nan 8.310 nan 0.000 0.502 59 P HA 0.164 nan 4.420 nan 0.000 0.236 59 P C 0.415 177.840 177.300 0.208 0.000 1.177 59 P CA 0.278 63.485 63.100 0.179 0.000 0.773 59 P CB -0.196 31.579 31.700 0.125 0.000 0.878 60 I N -3.085 117.614 120.570 0.216 0.000 3.170 60 I HA 0.761 4.931 4.170 -0.000 0.000 0.312 60 I C -0.363 175.670 176.117 -0.140 0.000 1.085 60 I CA -1.223 60.129 61.300 0.087 0.000 0.999 60 I CB 2.238 40.398 38.000 0.266 0.000 1.233 60 I HN -0.168 nan 8.210 nan 0.000 0.467 64 G N 2.312 111.153 108.800 0.069 0.000 2.473 64 G HA2 0.720 4.680 3.960 -0.000 0.000 0.321 64 G HA3 0.720 4.680 3.960 -0.000 0.000 0.321 64 G C -1.095 173.859 174.900 0.090 0.000 1.200 64 G CA -0.424 44.794 45.100 0.196 0.000 0.963 64 G HN 0.442 nan 8.290 nan 0.000 0.483 65 T N 0.846 115.474 114.554 0.124 0.000 3.155 65 T HA 0.338 4.688 4.350 -0.000 0.000 0.384 65 T C -0.169 174.630 174.700 0.165 0.000 1.351 65 T CA -0.282 61.889 62.100 0.118 0.000 1.198 65 T CB -0.157 68.764 68.868 0.088 0.000 1.106 65 T HN 0.585 nan 8.240 nan 0.000 0.564 66 c N 2.115 120.849 118.600 0.223 0.000 2.364 66 c HA 0.505 5.075 4.570 -0.000 0.000 0.356 66 c C 0.662 174.971 174.090 0.366 0.000 1.201 66 c CA -0.915 55.596 56.329 0.302 0.000 2.227 66 c CB -0.277 42.423 42.510 0.317 0.000 2.387 66 c HN 0.872 nan 8.230 nan 0.000 0.546 67 H N 2.118 121.323 119.070 0.225 0.000 2.552 67 H HA 0.258 4.813 4.556 -0.000 0.000 0.311 67 H C 0.141 175.485 175.328 0.026 0.000 1.071 67 H CA 0.140 56.248 56.048 0.101 0.000 1.307 67 H CB 0.425 30.206 29.762 0.031 0.000 1.416 67 H HN 0.632 nan 8.280 nan 0.000 0.464 68 N N 6.804 125.044 118.700 -0.766 0.000 2.415 68 N HA 0.057 4.797 4.740 -0.000 0.000 0.250 68 N C -1.995 172.937 175.510 -0.963 0.000 1.127 68 N CA -1.918 50.413 53.050 -1.200 0.000 0.945 68 N CB 1.107 38.855 38.487 -1.231 0.000 1.196 68 N HN 0.572 nan 8.380 nan 0.000 0.499 69 P HA -0.016 nan 4.420 nan 0.000 0.247 69 P C -0.246 176.711 177.300 -0.571 0.000 1.225 69 P CA 0.828 63.667 63.100 -0.436 0.000 0.768 69 P CB 0.053 31.558 31.700 -0.324 0.000 1.020 70 H N -0.532 118.349 119.070 -0.316 0.000 2.827 70 H HA 0.084 4.640 4.556 -0.000 0.000 0.269 70 H C 0.683 175.963 175.328 -0.079 0.000 1.031 70 H CA 0.529 56.462 56.048 -0.191 0.000 1.202 70 H CB 0.383 29.983 29.762 -0.270 0.000 1.511 70 H HN 0.202 nan 8.280 nan 0.000 0.517 71 D N -1.730 118.621 120.400 -0.082 0.000 2.523 71 D HA 0.081 4.721 4.640 -0.000 0.000 0.269 71 D C 1.461 177.726 176.300 -0.057 0.000 1.374 71 D CA 0.351 54.376 54.000 0.042 0.000 0.820 71 D CB -0.278 40.636 40.800 0.191 0.000 1.211 71 D HN 0.167 nan 8.370 nan 0.000 0.502 72 G N 1.033 109.734 108.800 -0.164 0.000 2.258 72 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.274 72 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.274 72 G C 0.023 174.865 174.900 -0.097 0.000 1.021 72 G CA 0.908 45.959 45.100 -0.081 0.000 0.798 72 G HN 0.536 nan 8.290 nan 0.000 0.507 73 K N -0.245 119.987 120.400 -0.279 0.000 2.238 73 K HA 0.566 4.886 4.320 -0.000 0.000 0.239 73 K C -1.006 175.373 176.600 -0.369 0.000 0.987 73 K CA -1.039 55.074 56.287 -0.289 0.000 0.857 73 K CB 1.360 33.635 32.500 -0.376 0.000 1.154 73 K HN 0.022 nan 8.250 nan 0.000 0.439 74 D N 1.141 121.341 120.400 -0.334 0.000 2.308 74 D HA 0.280 4.920 4.640 -0.000 0.000 0.242 74 D C -0.913 175.198 176.300 -0.315 0.000 1.059 74 D CA -0.155 53.745 54.000 -0.168 0.000 0.830 74 D CB 0.990 41.782 40.800 -0.012 0.000 1.161 74 D HN 0.291 nan 8.370 nan 0.000 0.494 75 Y N 0.242 120.586 120.300 0.072 0.000 2.549 75 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 75 Y C 0.376 176.320 175.900 0.073 0.000 1.053 75 Y CA -1.016 57.141 58.100 0.094 0.000 1.105 75 Y CB 1.539 40.115 38.460 0.193 0.000 1.258 75 Y HN 0.084 nan 8.280 nan 0.000 0.478 76 L N 3.741 125.079 121.223 0.191 0.000 2.275 76 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 76 L C -0.978 175.881 176.870 -0.019 0.000 1.046 76 L CA -0.546 54.329 54.840 0.058 0.000 0.805 76 L CB 0.690 42.760 42.059 0.017 0.000 1.193 76 L HN 0.404 nan 8.230 nan 0.000 0.426 77 I N 2.432 122.906 120.570 -0.161 0.000 2.378 77 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 77 I C 0.235 175.984 176.117 -0.614 0.000 0.992 77 I CA -0.167 60.885 61.300 -0.413 0.000 1.154 77 I CB 1.671 39.301 38.000 -0.616 0.000 1.315 77 I HN 0.449 nan 8.210 nan 0.000 0.448 78 S N 6.062 121.487 115.700 -0.458 0.000 2.452 78 S HA 0.419 4.889 4.470 -0.000 0.000 0.284 78 S C -0.542 173.789 174.600 -0.447 0.000 1.171 78 S CA -0.278 57.670 58.200 -0.419 0.000 1.064 78 S CB 0.037 63.116 63.200 -0.201 0.000 0.967 78 S HN 0.323 nan 8.310 nan 0.000 0.484 79 Y N 4.887 125.066 120.300 -0.202 0.000 2.817 79 Y HA 0.229 4.779 4.550 -0.000 0.000 0.339 79 Y C 1.095 176.931 175.900 -0.107 0.000 1.281 79 Y CA -0.763 57.284 58.100 -0.089 0.000 1.564 79 Y CB 0.010 38.443 38.460 -0.045 0.000 1.628 79 Y HN 0.597 nan 8.280 nan 0.000 0.489 80 H N 1.320 120.455 119.070 0.108 0.000 2.732 80 H HA 0.072 4.628 4.556 -0.000 0.000 0.351 80 H C -0.472 174.980 175.328 0.207 0.000 1.090 80 H CA 0.205 56.322 56.048 0.114 0.000 1.431 80 H CB 1.009 30.809 29.762 0.064 0.000 1.447 80 H HN 0.490 nan 8.280 nan 0.000 0.582 81 D N 1.289 121.912 120.400 0.373 0.000 2.217 81 D HA 0.201 4.841 4.640 -0.000 0.000 0.248 81 D C -0.339 176.141 176.300 0.300 0.000 1.008 81 D CA -0.264 53.977 54.000 0.400 0.000 0.914 81 D CB 1.458 42.567 40.800 0.515 0.000 1.182 81 D HN 0.395 nan 8.370 nan 0.000 0.451 82 c N 1.727 120.469 118.600 0.238 0.000 2.319 82 c HA 0.665 5.235 4.570 -0.000 0.000 0.335 82 c C 0.444 174.619 174.090 0.142 0.000 1.274 82 c CA -0.612 55.811 56.329 0.157 0.000 1.806 82 c CB -0.410 42.183 42.510 0.138 0.000 2.329 82 c HN 0.625 nan 8.230 nan 0.000 0.524 83 c N 0.513 119.181 118.600 0.113 0.000 3.256 83 c HA 0.961 5.531 4.570 -0.000 0.000 0.361 83 c C 1.362 175.463 174.090 0.018 0.000 1.665 83 c CA 0.369 56.758 56.329 0.099 0.000 1.445 83 c CB 0.551 43.149 42.510 0.145 0.000 2.144 83 c HN 1.229 nan 8.230 nan 0.000 0.448 84 G N 0.348 109.161 108.800 0.021 0.000 2.217 84 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.246 84 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.246 84 G C -0.251 174.610 174.900 -0.064 0.000 0.990 84 G CA 0.544 45.633 45.100 -0.017 0.000 0.627 84 G HN 0.768 nan 8.290 nan 0.000 0.522 85 K N 0.806 121.139 120.400 -0.112 0.000 2.395 85 K HA 0.592 4.912 4.320 -0.000 0.000 0.247 85 K C 0.447 177.049 176.600 0.004 0.000 0.973 85 K CA -0.179 56.012 56.287 -0.161 0.000 0.828 85 K CB 1.728 33.914 32.500 -0.524 0.000 1.272 85 K HN 0.242 nan 8.250 nan 0.000 0.439 86 T N -0.950 113.633 114.554 0.048 0.000 2.813 86 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 86 T C 0.525 175.313 174.700 0.146 0.000 1.036 86 T CA -0.904 61.254 62.100 0.096 0.000 1.044 86 T CB 0.726 69.626 68.868 0.052 0.000 0.993 86 T HN 0.631 nan 8.240 nan 0.000 0.535 87 A N 0.424 123.305 122.820 0.101 0.000 2.581 87 A HA 0.025 4.344 4.320 -0.000 0.000 0.257 87 A C 1.835 179.271 177.584 -0.247 0.000 1.022 87 A CA 0.077 52.140 52.037 0.044 0.000 0.812 87 A CB -1.081 18.020 19.000 0.169 0.000 0.918 87 A HN 1.192 nan 8.150 nan 0.000 0.516 88 c N 2.811 121.070 118.600 -0.569 0.000 2.440 88 c HA 0.248 4.818 4.570 -0.000 0.000 0.278 88 c C 2.261 175.838 174.090 -0.856 0.000 1.295 88 c CA 1.422 57.322 56.329 -0.714 0.000 1.738 88 c CB -1.699 40.278 42.510 -0.889 0.000 1.987 88 c HN 2.249 nan 8.230 nan 0.000 0.492 89 G N 0.628 108.382 108.800 -1.743 0.000 2.189 89 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 89 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 89 G C 0.145 174.600 174.900 -0.742 0.000 0.975 89 G CA 0.653 44.960 45.100 -1.322 0.000 0.644 89 G HN 0.725 nan 8.290 nan 0.000 0.537 90 R N -1.570 118.548 120.500 -0.637 0.000 2.514 90 R HA 0.579 4.919 4.340 -0.000 0.000 0.301 90 R C 0.777 177.068 176.300 -0.015 0.000 0.962 90 R CA -0.170 55.800 56.100 -0.217 0.000 0.882 90 R CB 1.271 31.460 30.300 -0.185 0.000 1.143 90 R HN 0.614 nan 8.270 nan 0.000 0.452 91 c N 2.126 120.752 118.600 0.042 0.000 4.209 91 c HA -0.138 4.432 4.570 -0.000 0.000 0.305 91 c C 0.696 174.884 174.090 0.163 0.000 1.339 91 c CA 0.428 56.800 56.329 0.073 0.000 2.062 91 c CB -2.346 40.175 42.510 0.019 0.000 1.307 91 c HN 0.826 nan 8.230 nan 0.000 0.706 92 Q N -0.127 119.824 119.800 0.253 0.000 2.332 92 Q HA 0.461 4.801 4.340 -0.000 0.000 0.263 92 Q C 0.005 176.020 176.000 0.026 0.000 0.979 92 Q CA 0.371 56.293 55.803 0.198 0.000 0.885 92 Q CB 0.547 29.418 28.738 0.220 0.000 1.218 92 Q HN 0.806 nan 8.270 nan 0.000 0.405 93 c N 3.317 121.878 118.600 -0.064 0.000 2.889 93 c HA 0.512 5.082 4.570 -0.000 0.000 0.307 93 c C -0.230 173.794 174.090 -0.110 0.000 1.251 93 c CA -0.817 55.472 56.329 -0.067 0.000 1.593 93 c CB 1.611 44.079 42.510 -0.070 0.000 2.104 93 c HN 1.058 nan 8.230 nan 0.000 0.476 94 N N 0.276 118.926 118.700 -0.083 0.000 2.673 94 N HA 0.211 4.951 4.740 -0.000 0.000 0.265 94 N C -1.044 174.424 175.510 -0.070 0.000 1.709 94 N CA 0.057 53.047 53.050 -0.099 0.000 0.792 94 N CB 0.547 38.983 38.487 -0.087 0.000 1.286 94 N HN 0.715 nan 8.380 nan 0.000 0.506 95 T N 0.728 115.240 114.554 -0.071 0.000 2.845 95 T HA 0.248 4.597 4.350 -0.000 0.000 0.288 95 T C 0.485 175.155 174.700 -0.050 0.000 0.980 95 T CA -0.367 61.711 62.100 -0.036 0.000 1.071 95 T CB 1.487 70.353 68.868 -0.004 0.000 0.941 95 T HN 0.179 nan 8.240 nan 0.000 0.487 96 Q N 1.217 121.004 119.800 -0.021 0.000 2.165 96 Q HA 0.139 4.479 4.340 -0.000 0.000 0.245 96 Q C 0.037 176.046 176.000 0.016 0.000 0.841 96 Q CA -0.166 55.629 55.803 -0.014 0.000 1.078 96 Q CB 0.222 28.951 28.738 -0.014 0.000 1.169 96 Q HN 0.595 nan 8.270 nan 0.000 0.475 97 T N 2.582 117.157 114.554 0.035 0.000 2.758 97 T HA 0.028 4.378 4.350 -0.000 0.000 0.281 97 T C 0.819 175.560 174.700 0.068 0.000 0.963 97 T CA 0.187 62.322 62.100 0.057 0.000 1.201 97 T CB 0.177 69.095 68.868 0.083 0.000 0.906 97 T HN 0.329 nan 8.240 nan 0.000 0.528 98 R N -0.138 120.394 120.500 0.054 0.000 3.785 98 R HA -0.135 4.205 4.340 -0.000 0.000 0.476 98 R C 0.358 176.689 176.300 0.051 0.000 0.905 98 R CA 0.781 56.915 56.100 0.056 0.000 1.412 98 R CB -1.255 29.090 30.300 0.074 0.000 2.077 98 R HN 0.726 nan 8.270 nan 0.000 0.504 99 E N 2.422 122.649 120.200 0.045 0.000 2.465 99 E HA 0.022 4.372 4.350 -0.000 0.000 0.260 99 E C -0.142 176.464 176.600 0.010 0.000 0.980 99 E CA 0.675 57.099 56.400 0.041 0.000 0.927 99 E CB 0.506 30.222 29.700 0.027 0.000 0.934 99 E HN 0.025 nan 8.360 nan 0.000 0.459 100 R N 3.786 124.278 120.500 -0.014 0.000 2.892 100 R HA 0.506 4.846 4.340 -0.000 0.000 0.265 100 R C -2.226 173.894 176.300 -0.301 0.000 1.025 100 R CA -2.242 53.784 56.100 -0.123 0.000 0.982 100 R CB 0.708 30.945 30.300 -0.105 0.000 1.185 100 R HN 0.407 nan 8.270 nan 0.000 0.484 101 P HA 0.031 nan 4.420 nan 0.000 0.272 101 P C 0.834 177.517 177.300 -1.028 0.000 1.254 101 P CA 0.029 62.574 63.100 -0.926 0.000 0.795 101 P CB 0.319 31.505 31.700 -0.858 0.000 1.022 102 G N -0.171 108.032 108.800 -0.995 0.000 2.501 102 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 102 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 102 G C 0.716 175.610 174.900 -0.010 0.000 1.114 102 G CA 0.677 45.608 45.100 -0.282 0.000 0.757 102 G HN 0.658 nan 8.290 nan 0.000 0.559 103 Y N -0.913 119.385 120.300 -0.003 0.000 2.477 103 Y HA 0.486 5.036 4.550 -0.000 0.000 0.303 103 Y C 0.862 176.800 175.900 0.062 0.000 1.202 103 Y CA -0.637 57.481 58.100 0.031 0.000 1.282 103 Y CB -0.142 38.318 38.460 0.000 0.000 1.071 103 Y HN 0.227 nan 8.280 nan 0.000 0.510 104 E N -0.510 119.693 120.200 0.005 0.000 3.918 104 E HA 0.068 4.418 4.350 -0.000 0.000 0.183 104 E C 0.107 176.775 176.600 0.112 0.000 1.021 104 E CA -0.262 56.189 56.400 0.086 0.000 1.431 104 E CB -0.396 29.312 29.700 0.013 0.000 1.140 104 E HN 0.277 nan 8.360 nan 0.000 0.435 105 F N 0.693 120.612 119.950 -0.051 0.000 2.068 105 F HA -0.356 4.171 4.527 -0.000 0.000 0.289 105 F C 1.378 177.192 175.800 0.024 0.000 1.089 105 F CA 2.032 59.984 58.000 -0.080 0.000 1.263 105 F CB -0.307 38.513 39.000 -0.300 0.000 0.955 105 F HN 0.263 nan 8.300 nan 0.000 0.501 106 F N -0.490 119.634 119.950 0.291 0.000 2.722 106 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 106 F C 1.503 177.306 175.800 0.004 0.000 1.175 106 F CA 0.311 58.345 58.000 0.058 0.000 1.462 106 F CB -0.326 38.667 39.000 -0.012 0.000 1.111 106 F HN -0.013 nan 8.300 nan 0.000 0.592 107 L N -1.713 119.618 121.223 0.180 0.000 2.906 107 L HA 0.163 4.503 4.340 -0.000 0.000 0.255 107 L C 0.360 177.315 176.870 0.141 0.000 1.166 107 L CA -0.056 54.864 54.840 0.133 0.000 0.977 107 L CB -0.098 42.018 42.059 0.096 0.000 1.313 107 L HN 0.120 nan 8.230 nan 0.000 0.549 108 H N 1.509 120.579 119.070 -0.001 0.000 2.502 108 H HA 0.141 4.697 4.556 -0.000 0.000 0.327 108 H C 0.128 175.447 175.328 -0.015 0.000 1.099 108 H CA -0.360 55.632 56.048 -0.095 0.000 1.323 108 H CB 1.267 30.868 29.762 -0.267 0.000 1.450 108 H HN 0.168 nan 8.280 nan 0.000 0.502 109 N N 2.771 121.370 118.700 -0.168 0.000 2.235 109 N HA -0.014 4.726 4.740 -0.000 0.000 0.231 109 N C -0.738 174.454 175.510 -0.530 0.000 1.177 109 N CA -0.342 52.549 53.050 -0.265 0.000 0.874 109 N CB 0.482 38.881 38.487 -0.146 0.000 1.097 109 N HN 0.482 nan 8.380 nan 0.000 0.518 110 D N 0.351 120.174 120.400 -0.962 0.000 2.368 110 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 110 D C 0.180 176.045 176.300 -0.724 0.000 1.112 110 D CA 0.135 53.709 54.000 -0.710 0.000 0.834 110 D CB 1.091 41.650 40.800 -0.402 0.000 0.953 110 D HN 0.313 nan 8.370 nan 0.000 0.505 111 V N -1.155 118.199 119.914 -0.934 0.000 2.864 111 V HA 0.488 4.608 4.120 -0.000 0.000 0.314 111 V C -0.087 175.448 176.094 -0.932 0.000 1.073 111 V CA -1.321 60.471 62.300 -0.847 0.000 0.956 111 V CB 2.011 33.241 31.823 -0.988 0.000 1.023 111 V HN -0.207 nan 8.190 nan 0.000 0.435 112 N N 2.154 120.453 118.700 -0.667 0.000 2.405 112 N HA 0.206 4.946 4.740 -0.000 0.000 0.260 112 N C 0.030 175.257 175.510 -0.472 0.000 1.152 112 N CA -0.218 52.517 53.050 -0.524 0.000 0.948 112 N CB 0.360 38.679 38.487 -0.280 0.000 1.111 112 N HN 0.876 nan 8.380 nan 0.000 0.485 113 W N 2.311 123.535 121.300 -0.127 0.000 3.096 113 W HA 0.082 4.741 4.660 -0.000 0.000 0.241 113 W C 0.996 177.562 176.519 0.079 0.000 1.316 113 W CA -0.536 56.800 57.345 -0.016 0.000 1.520 113 W CB 0.213 29.664 29.460 -0.015 0.000 1.128 113 W HN 0.559 nan 8.180 nan 0.000 0.707 114 c N 0.631 119.362 118.600 0.218 0.000 2.754 114 c HA 0.035 4.605 4.570 -0.000 0.000 0.276 114 c C 2.622 176.805 174.090 0.154 0.000 1.264 114 c CA -0.087 56.377 56.329 0.226 0.000 1.700 114 c CB -1.540 41.122 42.510 0.253 0.000 1.885 114 c HN 0.509 nan 8.230 nan 0.000 0.607 115 M N 0.506 120.172 119.600 0.111 0.000 2.202 115 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 115 M C 1.721 178.087 176.300 0.109 0.000 1.063 115 M CA 2.513 57.858 55.300 0.074 0.000 1.097 115 M CB -0.443 32.172 32.600 0.025 0.000 1.382 115 M HN 0.195 nan 8.290 nan 0.000 0.413 116 A N 0.435 123.351 122.820 0.160 0.000 2.348 116 A HA 0.279 4.599 4.320 -0.000 0.000 0.224 116 A C 0.378 178.038 177.584 0.127 0.000 1.227 116 A CA -0.492 51.633 52.037 0.146 0.000 0.885 116 A CB -0.378 18.734 19.000 0.186 0.000 0.933 116 A HN 0.552 nan 8.150 nan 0.000 0.506 117 N N 0.128 118.906 118.700 0.128 0.000 2.467 117 N HA 0.039 4.779 4.740 -0.000 0.000 0.262 117 N C 0.934 176.493 175.510 0.082 0.000 1.234 117 N CA 0.066 53.183 53.050 0.111 0.000 0.952 117 N CB 0.904 39.466 38.487 0.125 0.000 1.158 117 N HN 0.361 nan 8.380 nan 0.000 0.463 118 E N 1.020 121.261 120.200 0.068 0.000 2.136 118 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 118 E C 0.036 176.665 176.600 0.048 0.000 1.019 118 E CA 1.526 57.957 56.400 0.050 0.000 0.819 118 E CB 0.113 29.837 29.700 0.041 0.000 0.739 118 E HN 0.478 nan 8.360 nan 0.000 0.458 119 N N -1.145 117.588 118.700 0.054 0.000 2.461 119 N HA 0.041 4.781 4.740 -0.000 0.000 0.284 119 N C -0.230 175.324 175.510 0.073 0.000 1.049 119 N CA 0.429 53.510 53.050 0.053 0.000 0.889 119 N CB 1.502 40.013 38.487 0.039 0.000 1.365 119 N HN 0.095 nan 8.380 nan 0.000 0.499 120 S N 1.459 117.204 115.700 0.074 0.000 2.555 120 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 120 S C 1.027 175.697 174.600 0.117 0.000 0.978 120 S CA 0.210 58.465 58.200 0.092 0.000 0.934 120 S CB -0.292 62.947 63.200 0.067 0.000 0.766 120 S HN 0.571 nan 8.310 nan 0.000 0.533 121 T N 2.226 116.845 114.554 0.109 0.000 2.928 121 T HA 0.243 4.593 4.350 -0.000 0.000 0.305 121 T C -0.616 174.211 174.700 0.212 0.000 1.035 121 T CA -0.381 61.802 62.100 0.138 0.000 1.145 121 T CB -0.373 68.552 68.868 0.095 0.000 0.963 121 T HN 0.309 nan 8.240 nan 0.000 0.545 122 F N 4.985 124.991 119.950 0.093 0.000 2.404 122 F HA 0.399 4.926 4.527 -0.000 0.000 0.345 122 F C 0.692 176.624 175.800 0.220 0.000 1.110 122 F CA -0.643 57.435 58.000 0.130 0.000 1.130 122 F CB 1.165 40.210 39.000 0.074 0.000 1.129 122 F HN 0.855 nan 8.300 nan 0.000 0.500 123 H N 4.287 122.930 119.070 -0.711 0.000 2.426 123 H HA 0.320 4.876 4.556 -0.000 0.000 0.286 123 H C -0.264 174.621 175.328 -0.738 0.000 0.990 123 H CA 1.047 56.767 56.048 -0.546 0.000 1.237 123 H CB 0.585 30.198 29.762 -0.248 0.000 1.466 123 H HN 0.718 nan 8.280 nan 0.000 0.525 124 c N -1.830 116.220 118.600 -0.917 0.000 3.216 124 c HA 0.630 5.200 4.570 -0.000 0.000 0.346 124 c C -0.844 173.267 174.090 0.035 0.000 1.384 124 c CA -0.776 55.291 56.329 -0.436 0.000 1.208 124 c CB 1.192 43.573 42.510 -0.214 0.000 1.483 124 c HN 0.348 nan 8.230 nan 0.000 0.453 125 T N 2.157 116.838 114.554 0.211 0.000 2.797 125 T HA 0.747 5.097 4.350 -0.000 0.000 0.279 125 T C 0.222 175.039 174.700 0.194 0.000 0.991 125 T CA 0.012 62.275 62.100 0.271 0.000 0.979 125 T CB 1.444 70.442 68.868 0.216 0.000 0.943 125 T HN 1.183 nan 8.240 nan 0.000 0.444 126 T N -0.437 114.262 114.554 0.242 0.000 2.945 126 T HA 0.619 4.969 4.350 -0.000 0.000 0.286 126 T C -0.114 174.758 174.700 0.286 0.000 1.025 126 T CA -0.873 61.357 62.100 0.216 0.000 1.039 126 T CB 1.300 70.277 68.868 0.181 0.000 1.068 126 T HN 0.284 nan 8.240 nan 0.000 0.497 127 S N 1.492 117.333 115.700 0.236 0.000 2.150 127 S HA 0.382 4.852 4.470 -0.000 0.000 0.171 127 S C -0.188 174.397 174.600 -0.026 0.000 1.620 127 S CA -0.689 57.598 58.200 0.145 0.000 1.190 127 S CB 0.203 63.563 63.200 0.267 0.000 1.102 127 S HN 0.688 nan 8.310 nan 0.000 0.464 128 V N 3.604 123.508 119.914 -0.017 0.000 2.470 128 V HA 0.162 4.282 4.120 -0.000 0.000 0.276 128 V C 0.245 176.284 176.094 -0.092 0.000 1.040 128 V CA -0.547 61.744 62.300 -0.016 0.000 1.008 128 V CB 0.604 32.482 31.823 0.092 0.000 0.990 128 V HN 0.642 nan 8.190 nan 0.000 0.477 129 L N 7.091 128.261 121.223 -0.089 0.000 2.313 129 L HA 0.274 4.614 4.340 -0.000 0.000 0.282 129 L C 0.772 177.628 176.870 -0.023 0.000 1.092 129 L CA 0.690 55.480 54.840 -0.083 0.000 0.831 129 L CB 1.191 43.196 42.059 -0.090 0.000 1.159 129 L HN 0.456 nan 8.230 nan 0.000 0.442 130 V N 4.738 124.649 119.914 -0.004 0.000 2.283 130 V HA 0.529 4.649 4.120 -0.000 0.000 0.239 130 V C 1.218 177.350 176.094 0.063 0.000 1.035 130 V CA 1.059 63.370 62.300 0.019 0.000 1.018 130 V CB -1.013 30.810 31.823 -0.000 0.000 0.658 130 V HN 1.034 nan 8.190 nan 0.000 0.459 131 G N -1.514 107.363 108.800 0.128 0.000 2.317 131 G HA2 0.348 4.308 3.960 -0.000 0.000 0.293 131 G HA3 0.348 4.308 3.960 -0.000 0.000 0.293 131 G C -1.363 173.680 174.900 0.238 0.000 1.287 131 G CA -0.923 44.293 45.100 0.194 0.000 0.850 131 G HN 0.172 nan 8.290 nan 0.000 0.515 132 L N 0.541 121.833 121.223 0.115 0.000 2.503 132 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 132 L C 1.335 178.158 176.870 -0.078 0.000 1.252 132 L CA 0.336 55.094 54.840 -0.137 0.000 0.835 132 L CB 0.316 42.276 42.059 -0.166 0.000 1.099 132 L HN 0.908 nan 8.230 nan 0.000 0.516 133 A N 1.976 124.717 122.820 -0.131 0.000 0.000 133 A HA 0.704 5.024 4.320 -0.000 0.000 0.000 133 A C -0.568 176.986 177.584 -0.051 0.000 0.000 133 A CA -0.466 51.538 52.037 -0.055 0.000 0.000 133 A CB 0.967 19.950 19.000 -0.029 0.000 0.000 133 A HN 0.642 nan 8.150 nan 0.000 0.000 134 K N 0.608 120.993 120.400 -0.024 0.000 4.754 134 K HA -0.097 4.223 4.320 -0.000 0.000 0.933 134 K C -0.594 175.998 176.600 -0.013 0.000 1.744 134 K CA 0.333 56.609 56.287 -0.017 0.000 1.399 134 K CB -1.203 31.281 32.500 -0.027 0.000 2.862 134 K HN 1.078 nan 8.250 nan 0.000 0.194 135 N N 0.000 118.698 118.700 -0.004 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 135 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 135 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667