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 2avi_1_B DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN DLGSNMTIGA VNSRGEFTGT YTTAVTATSN EIKESPLHGT DATA SEQUENCE ENTINKRTQP TFGFTVNWKF SESTTVFTGQ cFIDRNGKEV LKTMWLLRSS DATA SEQUENCE VNDIGDDWKA TRVGINIFTR L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.634 176.600 0.056 0.000 0.988 3 K CA 0.000 56.313 56.287 0.043 0.000 0.838 3 K CB 0.000 32.519 32.500 0.032 0.000 1.064 4 c N 2.160 120.798 118.600 0.064 0.000 2.435 4 c HA 0.730 5.301 4.570 0.001 0.000 0.375 4 c C -0.231 173.904 174.090 0.075 0.000 1.281 4 c CA 0.091 56.475 56.329 0.092 0.000 1.963 4 c CB 0.334 42.902 42.510 0.097 0.000 2.490 4 c HN 0.603 nan 8.230 nan 0.000 0.557 5 S N 3.812 119.575 115.700 0.106 0.000 2.502 5 S HA 0.514 4.985 4.470 0.001 0.000 0.304 5 S C 0.534 175.210 174.600 0.127 0.000 1.097 5 S CA -0.641 57.600 58.200 0.067 0.000 1.045 5 S CB 1.180 64.401 63.200 0.035 0.000 1.019 5 S HN 0.698 nan 8.310 nan 0.000 0.481 6 L N 3.200 124.384 121.223 -0.065 0.000 2.240 6 L HA 0.125 4.465 4.340 0.001 0.000 0.211 6 L C 1.371 178.213 176.870 -0.047 0.000 1.106 6 L CA 1.330 56.035 54.840 -0.225 0.000 0.793 6 L CB -1.224 40.408 42.059 -0.711 0.000 0.927 6 L HN 0.580 nan 8.230 nan 0.000 0.446 7 T N 1.160 115.660 114.554 -0.090 0.000 2.765 7 T HA 0.464 4.814 4.350 0.001 0.000 0.284 7 T C 0.552 175.205 174.700 -0.077 0.000 0.946 7 T CA 0.693 62.739 62.100 -0.090 0.000 1.185 7 T CB -0.205 68.612 68.868 -0.084 0.000 0.887 7 T HN 0.553 nan 8.240 nan 0.000 0.532 8 G N 2.726 111.462 108.800 -0.106 0.000 2.356 8 G HA2 0.236 4.197 3.960 0.001 0.000 0.300 8 G HA3 0.236 4.197 3.960 0.001 0.000 0.300 8 G C -1.681 173.022 174.900 -0.327 0.000 1.331 8 G CA -1.140 43.795 45.100 -0.275 0.000 0.905 8 G HN 0.521 nan 8.290 nan 0.000 0.587 9 K N -0.352 119.803 120.400 -0.409 0.000 2.172 9 K HA 0.544 4.865 4.320 0.001 0.000 0.276 9 K C -1.040 175.292 176.600 -0.446 0.000 1.013 9 K CA -0.225 55.897 56.287 -0.276 0.000 0.913 9 K CB 1.334 33.721 32.500 -0.189 0.000 1.055 9 K HN 0.448 nan 8.250 nan 0.000 0.461 10 W N -0.029 121.218 121.300 -0.089 0.000 2.929 10 W HA 0.438 5.098 4.660 0.001 0.000 0.345 10 W C -0.071 176.480 176.519 0.054 0.000 1.151 10 W CA -0.605 56.741 57.345 0.001 0.000 1.111 10 W CB 1.952 31.424 29.460 0.020 0.000 1.449 10 W HN 0.307 nan 8.180 nan 0.000 0.572 11 T N 1.416 116.201 114.554 0.385 0.000 2.923 11 T HA 0.417 4.767 4.350 0.001 0.000 0.311 11 T C -1.017 173.735 174.700 0.087 0.000 1.183 11 T CA -0.646 61.558 62.100 0.174 0.000 1.020 11 T CB 0.699 69.613 68.868 0.077 0.000 1.165 11 T HN 0.506 nan 8.240 nan 0.000 0.482 12 N N 1.446 120.066 118.700 -0.133 0.000 2.531 12 N HA 0.360 5.100 4.740 0.001 0.000 0.290 12 N C 0.915 176.352 175.510 -0.121 0.000 1.257 12 N CA -0.568 52.300 53.050 -0.304 0.000 0.863 12 N CB 0.555 38.512 38.487 -0.884 0.000 1.320 12 N HN 0.604 nan 8.380 nan 0.000 0.538 13 D N -0.551 119.795 120.400 -0.089 0.000 2.265 13 D HA -0.174 4.467 4.640 0.001 0.000 0.208 13 D C 1.153 177.455 176.300 0.004 0.000 0.977 13 D CA 0.879 54.872 54.000 -0.012 0.000 0.871 13 D CB -0.026 40.787 40.800 0.021 0.000 0.925 13 D HN 0.295 nan 8.370 nan 0.000 0.485 14 L N -0.215 121.007 121.223 -0.002 0.000 2.249 14 L HA 0.236 4.576 4.340 0.001 0.000 0.207 14 L C 2.130 179.012 176.870 0.020 0.000 1.090 14 L CA 1.686 56.544 54.840 0.031 0.000 0.802 14 L CB -0.334 41.763 42.059 0.065 0.000 0.947 14 L HN 0.447 nan 8.230 nan 0.000 0.453 15 G N -2.192 106.606 108.800 -0.002 0.000 2.205 15 G HA2 -0.201 3.760 3.960 0.001 0.000 0.180 15 G HA3 -0.201 3.760 3.960 0.001 0.000 0.180 15 G C 0.354 175.257 174.900 0.006 0.000 1.004 15 G CA 0.175 45.277 45.100 0.003 0.000 0.670 15 G HN 0.274 nan 8.290 nan 0.000 0.496 16 S N 1.268 116.976 115.700 0.012 0.000 2.576 16 S HA 0.551 5.022 4.470 0.001 0.000 0.276 16 S C 0.165 174.726 174.600 -0.065 0.000 1.339 16 S CA -0.357 57.853 58.200 0.018 0.000 1.039 16 S CB 1.182 64.466 63.200 0.140 0.000 0.902 16 S HN 0.428 nan 8.310 nan 0.000 0.516 17 N N 1.594 120.236 118.700 -0.096 0.000 2.384 17 N HA 0.684 5.425 4.740 0.001 0.000 0.301 17 N C -0.634 174.746 175.510 -0.217 0.000 1.133 17 N CA -0.523 52.483 53.050 -0.074 0.000 0.853 17 N CB 1.787 40.251 38.487 -0.037 0.000 1.241 17 N HN 0.732 nan 8.380 nan 0.000 0.502 18 M N -1.358 118.168 119.600 -0.123 0.000 2.421 18 M HA 0.490 4.970 4.480 0.001 0.000 0.287 18 M C -1.603 174.641 176.300 -0.093 0.000 1.183 18 M CA -0.468 54.697 55.300 -0.225 0.000 0.916 18 M CB 2.239 34.575 32.600 -0.441 0.000 1.701 18 M HN 0.095 nan 8.290 nan 0.000 0.470 19 T N 4.064 118.544 114.554 -0.124 0.000 2.847 19 T HA 0.657 5.007 4.350 0.001 0.000 0.291 19 T C -0.679 173.932 174.700 -0.148 0.000 0.998 19 T CA -0.385 61.657 62.100 -0.096 0.000 0.967 19 T CB 0.746 69.564 68.868 -0.084 0.000 0.954 19 T HN 0.610 nan 8.240 nan 0.000 0.441 20 I N 2.105 122.580 120.570 -0.158 0.000 2.498 20 I HA 0.650 4.821 4.170 0.001 0.000 0.301 20 I C 1.070 177.089 176.117 -0.163 0.000 0.984 20 I CA -0.454 60.698 61.300 -0.247 0.000 1.204 20 I CB 1.661 39.367 38.000 -0.489 0.000 1.362 20 I HN 0.685 nan 8.210 nan 0.000 0.471 21 G N 2.648 111.374 108.800 -0.123 0.000 2.642 21 G HA2 0.648 4.609 3.960 0.001 0.000 0.291 21 G HA3 0.648 4.609 3.960 0.001 0.000 0.291 21 G C -0.676 174.191 174.900 -0.054 0.000 1.345 21 G CA -0.775 44.282 45.100 -0.071 0.000 1.043 21 G HN 0.784 nan 8.290 nan 0.000 0.528 22 A N -0.577 122.229 122.820 -0.024 0.000 2.545 22 A HA 0.391 4.712 4.320 0.001 0.000 0.253 22 A C 0.530 178.138 177.584 0.041 0.000 1.074 22 A CA 0.095 52.128 52.037 -0.006 0.000 0.760 22 A CB -0.122 18.877 19.000 -0.002 0.000 1.005 22 A HN 1.769 nan 8.150 nan 0.000 0.506 23 V N 5.460 125.406 119.914 0.053 0.000 2.408 23 V HA 0.335 4.456 4.120 0.001 0.000 0.267 23 V C 0.492 176.641 176.094 0.092 0.000 1.047 23 V CA -0.786 61.601 62.300 0.143 0.000 0.937 23 V CB 0.227 32.186 31.823 0.227 0.000 0.999 23 V HN 1.064 nan 8.190 nan 0.000 0.472 24 N N 5.207 123.956 118.700 0.082 0.000 2.229 24 N HA 0.025 4.765 4.740 0.001 0.000 0.242 24 N C 1.395 176.933 175.510 0.047 0.000 1.327 24 N CA 0.597 53.677 53.050 0.051 0.000 0.896 24 N CB 0.258 38.767 38.487 0.038 0.000 1.129 24 N HN 0.830 nan 8.380 nan 0.000 0.490 25 S N -0.084 115.636 115.700 0.032 0.000 2.374 25 S HA -0.199 4.271 4.470 0.001 0.000 0.227 25 S C 1.526 176.143 174.600 0.028 0.000 1.037 25 S CA 0.991 59.208 58.200 0.027 0.000 1.024 25 S CB -0.479 62.732 63.200 0.018 0.000 0.861 25 S HN 0.642 nan 8.310 nan 0.000 0.456 26 R N 1.405 121.919 120.500 0.023 0.000 2.339 26 R HA 0.138 4.479 4.340 0.001 0.000 0.199 26 R C 1.606 177.920 176.300 0.025 0.000 1.018 26 R CA 0.470 56.580 56.100 0.017 0.000 1.036 26 R CB -0.738 29.564 30.300 0.004 0.000 0.899 26 R HN 0.712 nan 8.270 nan 0.000 0.473 27 G N 1.567 110.396 108.800 0.048 0.000 2.148 27 G HA2 -0.301 3.660 3.960 0.001 0.000 0.254 27 G HA3 -0.301 3.660 3.960 0.001 0.000 0.254 27 G C -0.309 174.641 174.900 0.084 0.000 0.981 27 G CA 0.201 45.351 45.100 0.084 0.000 0.670 27 G HN 0.443 nan 8.290 nan 0.000 0.528 28 E N -0.534 119.683 120.200 0.028 0.000 2.283 28 E HA 0.724 5.075 4.350 0.001 0.000 0.271 28 E C 0.088 176.717 176.600 0.049 0.000 1.031 28 E CA -0.500 55.851 56.400 -0.082 0.000 0.868 28 E CB 0.967 30.623 29.700 -0.074 0.000 1.094 28 E HN 0.670 nan 8.360 nan 0.000 0.401 29 F N -1.865 118.086 119.950 0.002 0.000 2.745 29 F HA 0.757 5.285 4.527 0.001 0.000 0.316 29 F C -0.737 175.039 175.800 -0.040 0.000 1.155 29 F CA -0.869 57.110 58.000 -0.035 0.000 0.937 29 F CB 1.402 40.351 39.000 -0.085 0.000 1.361 29 F HN 0.247 nan 8.300 nan 0.000 0.472 30 T N -0.615 114.075 114.554 0.226 0.000 2.841 30 T HA 0.872 5.223 4.350 0.001 0.000 0.296 30 T C -0.573 174.095 174.700 -0.053 0.000 1.166 30 T CA -0.314 61.791 62.100 0.009 0.000 1.007 30 T CB 1.905 70.740 68.868 -0.054 0.000 1.253 30 T HN 1.411 nan 8.240 nan 0.000 0.511 31 G N 0.430 109.123 108.800 -0.177 0.000 2.341 31 G HA2 0.590 4.551 3.960 0.001 0.000 0.299 31 G HA3 0.590 4.551 3.960 0.001 0.000 0.299 31 G C -1.340 173.463 174.900 -0.162 0.000 1.274 31 G CA -0.166 44.838 45.100 -0.159 0.000 0.853 31 G HN 0.975 nan 8.290 nan 0.000 0.493 32 T N -2.642 111.846 114.554 -0.110 0.000 2.906 32 T HA 0.662 5.013 4.350 0.001 0.000 0.295 32 T C -1.752 172.954 174.700 0.011 0.000 1.061 32 T CA -0.619 61.453 62.100 -0.046 0.000 1.000 32 T CB 2.474 71.328 68.868 -0.023 0.000 1.103 32 T HN 0.882 nan 8.240 nan 0.000 0.486 33 Y N 1.273 121.543 120.300 -0.049 0.000 2.332 33 Y HA 0.489 5.040 4.550 0.001 0.000 0.326 33 Y C -0.498 175.490 175.900 0.146 0.000 0.978 33 Y CA -0.673 57.445 58.100 0.029 0.000 1.205 33 Y CB 1.651 40.104 38.460 -0.013 0.000 1.131 33 Y HN 0.863 nan 8.280 nan 0.000 0.462 34 T N 4.249 118.910 114.554 0.179 0.000 2.929 34 T HA 0.137 4.488 4.350 0.001 0.000 0.331 34 T C 0.203 175.071 174.700 0.279 0.000 1.120 34 T CA -0.422 61.819 62.100 0.234 0.000 0.973 34 T CB 0.468 69.390 68.868 0.090 0.000 1.036 34 T HN 0.690 nan 8.240 nan 0.000 0.502 35 T N 1.605 116.492 114.554 0.554 0.000 2.898 35 T HA 0.430 4.781 4.350 0.001 0.000 0.301 35 T C 1.314 176.139 174.700 0.207 0.000 1.049 35 T CA -0.071 62.337 62.100 0.513 0.000 1.095 35 T CB 0.498 69.708 68.868 0.571 0.000 0.976 35 T HN 0.601 nan 8.240 nan 0.000 0.539 36 A N 3.524 126.433 122.820 0.148 0.000 2.140 36 A HA 0.502 4.823 4.320 0.001 0.000 0.209 36 A C 0.752 178.353 177.584 0.029 0.000 1.181 36 A CA 0.179 52.252 52.037 0.060 0.000 0.824 36 A CB 0.225 19.254 19.000 0.048 0.000 0.879 36 A HN 0.669 nan 8.150 nan 0.000 0.480 37 V N -1.356 118.582 119.914 0.040 0.000 3.102 37 V HA 0.769 4.890 4.120 0.001 0.000 0.312 37 V C -0.752 175.322 176.094 -0.034 0.000 1.135 37 V CA 0.261 62.561 62.300 -0.000 0.000 1.022 37 V CB 2.287 34.116 31.823 0.009 0.000 1.056 37 V HN 0.327 nan 8.190 nan 0.000 0.436 38 T N 2.129 116.652 114.554 -0.052 0.000 2.889 38 T HA 0.649 5.000 4.350 0.001 0.000 0.315 38 T C 0.418 175.068 174.700 -0.083 0.000 1.291 38 T CA 0.331 62.381 62.100 -0.084 0.000 1.028 38 T CB 1.705 70.599 68.868 0.043 0.000 1.235 38 T HN 1.258 nan 8.240 nan 0.000 0.491 39 A N 1.969 124.709 122.820 -0.134 0.000 2.081 39 A HA 0.335 4.656 4.320 0.001 0.000 0.214 39 A C 1.292 178.831 177.584 -0.074 0.000 1.158 39 A CA 0.817 52.795 52.037 -0.097 0.000 0.724 39 A CB -0.311 18.616 19.000 -0.121 0.000 0.826 39 A HN 0.742 nan 8.150 nan 0.000 0.463 40 T N -0.572 113.937 114.554 -0.074 0.000 2.799 40 T HA 0.300 4.651 4.350 0.001 0.000 0.286 40 T C 0.957 175.664 174.700 0.011 0.000 0.973 40 T CA 0.348 62.428 62.100 -0.034 0.000 1.035 40 T CB 1.050 69.893 68.868 -0.041 0.000 0.932 40 T HN 0.263 nan 8.240 nan 0.000 0.469 41 S N 4.657 120.360 115.700 0.005 0.000 2.803 41 S HA 0.042 4.513 4.470 0.001 0.000 0.226 41 S C 0.721 175.337 174.600 0.026 0.000 0.962 41 S CA -0.240 57.966 58.200 0.009 0.000 0.968 41 S CB -0.764 62.437 63.200 0.001 0.000 0.786 41 S HN 0.678 nan 8.310 nan 0.000 0.527 42 N N 2.527 121.266 118.700 0.066 0.000 2.399 42 N HA 0.125 4.866 4.740 0.001 0.000 0.250 42 N C -0.302 175.253 175.510 0.075 0.000 1.272 42 N CA -0.022 53.092 53.050 0.106 0.000 0.928 42 N CB 0.342 38.945 38.487 0.193 0.000 1.158 42 N HN 0.456 nan 8.380 nan 0.000 0.463 43 E N 1.055 121.277 120.200 0.038 0.000 2.180 43 E HA 0.132 4.483 4.350 0.001 0.000 0.283 43 E C -0.057 176.366 176.600 -0.294 0.000 1.061 43 E CA -0.389 55.962 56.400 -0.082 0.000 0.861 43 E CB 0.488 30.159 29.700 -0.049 0.000 1.056 43 E HN 0.403 nan 8.360 nan 0.000 0.407 44 I N 4.222 124.446 120.570 -0.577 0.000 2.775 44 I HA -0.115 4.056 4.170 0.001 0.000 0.290 44 I C 0.394 176.122 176.117 -0.648 0.000 1.203 44 I CA 1.124 61.710 61.300 -1.191 0.000 1.433 44 I CB 0.281 37.851 38.000 -0.717 0.000 1.354 44 I HN 0.318 nan 8.210 nan 0.000 0.579 45 K N 4.909 124.936 120.400 -0.623 0.000 2.464 45 K HA 0.246 4.567 4.320 0.001 0.000 0.253 45 K C -0.764 175.947 176.600 0.186 0.000 0.933 45 K CA -0.788 55.474 56.287 -0.042 0.000 0.801 45 K CB 1.759 34.341 32.500 0.137 0.000 1.271 45 K HN 0.502 nan 8.250 nan 0.000 0.430 46 E N 1.510 121.803 120.200 0.155 0.000 2.417 46 E HA 0.070 4.421 4.350 0.001 0.000 0.261 46 E C -0.909 175.830 176.600 0.231 0.000 1.000 46 E CA 0.364 56.883 56.400 0.199 0.000 0.919 46 E CB 0.555 30.321 29.700 0.110 0.000 0.955 46 E HN 0.410 nan 8.360 nan 0.000 0.455 47 S N 5.160 121.012 115.700 0.253 0.000 2.621 47 S HA 0.512 4.983 4.470 0.001 0.000 0.302 47 S C -2.422 172.185 174.600 0.013 0.000 1.093 47 S CA -1.307 56.974 58.200 0.134 0.000 1.017 47 S CB 1.705 64.937 63.200 0.054 0.000 1.077 47 S HN 0.572 nan 8.310 nan 0.000 0.517 48 P HA 0.344 nan 4.420 nan 0.000 0.274 48 P C -1.200 176.002 177.300 -0.163 0.000 1.237 48 P CA -0.497 62.543 63.100 -0.100 0.000 0.793 48 P CB 0.685 32.367 31.700 -0.030 0.000 0.977 49 L N 2.185 123.247 121.223 -0.269 0.000 2.436 49 L HA 0.493 4.834 4.340 0.001 0.000 0.268 49 L C -1.350 175.319 176.870 -0.336 0.000 0.974 49 L CA -0.539 54.193 54.840 -0.181 0.000 0.826 49 L CB 1.537 43.513 42.059 -0.138 0.000 1.291 49 L HN 0.462 nan 8.230 nan 0.000 0.406 50 H N 4.338 123.422 119.070 0.023 0.000 3.013 50 H HA 0.537 5.094 4.556 0.001 0.000 0.326 50 H C -0.356 174.935 175.328 -0.061 0.000 0.973 50 H CA -0.203 55.827 56.048 -0.029 0.000 1.369 50 H CB 2.047 31.783 29.762 -0.043 0.000 1.598 50 H HN 0.896 nan 8.280 nan 0.000 0.518 51 G N 0.663 109.340 108.800 -0.206 0.000 3.257 51 G HA2 0.514 4.474 3.960 0.001 0.000 0.205 51 G HA3 0.514 4.474 3.960 0.001 0.000 0.205 51 G C -0.914 173.444 174.900 -0.904 0.000 1.234 51 G CA -0.587 44.279 45.100 -0.390 0.000 0.918 51 G HN 0.427 nan 8.290 nan 0.000 0.602 52 T N -0.357 113.753 114.554 -0.740 0.000 3.047 52 T HA 0.460 4.811 4.350 0.001 0.000 0.340 52 T C -1.607 173.145 174.700 0.087 0.000 1.421 52 T CA -0.525 61.321 62.100 -0.423 0.000 1.090 52 T CB 1.570 70.333 68.868 -0.176 0.000 1.292 52 T HN 0.836 nan 8.240 nan 0.000 0.480 53 E N 3.054 123.399 120.200 0.242 0.000 2.227 53 E HA 0.534 4.885 4.350 0.001 0.000 0.268 53 E C -0.488 176.211 176.600 0.165 0.000 0.907 53 E CA -1.006 55.588 56.400 0.323 0.000 0.786 53 E CB 1.192 31.118 29.700 0.377 0.000 1.191 53 E HN 0.371 nan 8.360 nan 0.000 0.411 54 N N 1.544 120.323 118.700 0.131 0.000 2.497 54 N HA 0.032 4.773 4.740 0.001 0.000 0.271 54 N C -0.236 175.311 175.510 0.062 0.000 1.142 54 N CA 0.480 53.573 53.050 0.072 0.000 0.965 54 N CB 1.224 39.737 38.487 0.044 0.000 1.077 54 N HN 0.728 nan 8.380 nan 0.000 0.462 55 T N 0.698 115.279 114.554 0.046 0.000 3.231 55 T HA 0.181 4.531 4.350 0.001 0.000 0.292 55 T C 1.872 176.588 174.700 0.026 0.000 1.001 55 T CA -0.384 61.739 62.100 0.039 0.000 0.920 55 T CB 0.038 68.930 68.868 0.041 0.000 1.140 55 T HN 0.272 nan 8.240 nan 0.000 0.525 56 I N 3.179 123.762 120.570 0.022 0.000 2.091 56 I HA -0.153 4.018 4.170 0.001 0.000 0.240 56 I C 0.998 177.123 176.117 0.015 0.000 1.046 56 I CA 1.393 62.702 61.300 0.016 0.000 1.306 56 I CB -0.818 37.189 38.000 0.012 0.000 1.018 56 I HN 0.399 nan 8.210 nan 0.000 0.404 57 N N 0.913 119.622 118.700 0.015 0.000 2.538 57 N HA 0.084 4.825 4.740 0.001 0.000 0.291 57 N C -0.349 175.171 175.510 0.017 0.000 1.323 57 N CA -0.117 52.942 53.050 0.014 0.000 0.934 57 N CB 0.233 38.728 38.487 0.013 0.000 1.255 57 N HN 0.255 nan 8.380 nan 0.000 0.509 58 K N 0.650 121.062 120.400 0.019 0.000 3.491 58 K HA -0.259 4.062 4.320 0.001 0.000 0.271 58 K C 0.129 176.741 176.600 0.021 0.000 0.852 58 K CA 0.572 56.872 56.287 0.022 0.000 0.651 58 K CB -0.779 31.733 32.500 0.020 0.000 1.568 58 K HN 0.265 nan 8.250 nan 0.000 0.452 59 R N 0.254 120.766 120.500 0.020 0.000 2.756 59 R HA -0.046 4.295 4.340 0.001 0.000 0.264 59 R C 1.718 178.030 176.300 0.019 0.000 1.026 59 R CA 1.177 57.288 56.100 0.017 0.000 1.121 59 R CB 0.417 30.722 30.300 0.009 0.000 0.999 59 R HN 0.493 nan 8.270 nan 0.000 0.449 60 T N -0.932 113.634 114.554 0.020 0.000 3.035 60 T HA -0.029 4.322 4.350 0.001 0.000 0.259 60 T C 0.630 175.343 174.700 0.021 0.000 1.078 60 T CA 0.584 62.699 62.100 0.026 0.000 1.132 60 T CB 0.283 69.173 68.868 0.036 0.000 0.900 60 T HN 0.552 nan 8.240 nan 0.000 0.480 61 Q N 2.546 122.343 119.800 -0.004 0.000 2.700 61 Q HA 0.347 4.687 4.340 0.001 0.000 0.249 61 Q C -2.837 173.099 176.000 -0.106 0.000 1.033 61 Q CA -2.203 53.565 55.803 -0.059 0.000 0.804 61 Q CB 1.661 30.349 28.738 -0.084 0.000 1.164 61 Q HN 0.368 nan 8.270 nan 0.000 0.500 62 P HA 0.073 nan 4.420 nan 0.000 0.276 62 P C -0.219 177.080 177.300 -0.003 0.000 1.244 62 P CA -0.201 62.903 63.100 0.006 0.000 0.801 62 P CB 1.247 32.990 31.700 0.071 0.000 1.006 63 T N 2.318 116.859 114.554 -0.021 0.000 2.882 63 T HA 0.569 4.920 4.350 0.001 0.000 0.287 63 T C -0.208 174.513 174.700 0.034 0.000 0.992 63 T CA 0.120 62.159 62.100 -0.102 0.000 1.076 63 T CB -0.338 68.473 68.868 -0.094 0.000 0.961 63 T HN 0.363 nan 8.240 nan 0.000 0.490 64 F N 0.009 119.982 119.950 0.039 0.000 2.754 64 F HA 0.909 5.436 4.527 0.001 0.000 0.320 64 F C -0.278 175.598 175.800 0.126 0.000 1.156 64 F CA -1.433 56.642 58.000 0.126 0.000 0.950 64 F CB 1.151 40.280 39.000 0.214 0.000 1.388 64 F HN 0.736 nan 8.300 nan 0.000 0.485 65 G N 0.554 109.686 108.800 0.552 0.000 2.716 65 G HA2 0.588 4.549 3.960 0.001 0.000 0.299 65 G HA3 0.588 4.549 3.960 0.001 0.000 0.299 65 G C -2.209 172.919 174.900 0.380 0.000 1.450 65 G CA -0.700 44.587 45.100 0.312 0.000 0.968 65 G HN 1.198 nan 8.290 nan 0.000 0.566 66 F N -0.725 119.401 119.950 0.293 0.000 2.626 66 F HA 0.891 5.419 4.527 0.001 0.000 0.311 66 F C -0.401 175.507 175.800 0.179 0.000 1.088 66 F CA -1.319 56.786 58.000 0.175 0.000 0.949 66 F CB 1.659 40.782 39.000 0.205 0.000 1.322 66 F HN 0.387 nan 8.300 nan 0.000 0.461 67 T N 1.924 116.646 114.554 0.279 0.000 2.823 67 T HA 0.624 4.974 4.350 0.001 0.000 0.279 67 T C -0.911 173.854 174.700 0.109 0.000 0.998 67 T CA -0.644 61.543 62.100 0.145 0.000 0.994 67 T CB 1.719 70.627 68.868 0.066 0.000 0.960 67 T HN 0.569 nan 8.240 nan 0.000 0.448 68 V N 3.838 123.714 119.914 -0.062 0.000 2.347 68 V HA 0.364 4.484 4.120 0.001 0.000 0.280 68 V C 0.380 176.121 176.094 -0.588 0.000 1.021 68 V CA -0.984 61.071 62.300 -0.409 0.000 0.847 68 V CB 1.200 32.530 31.823 -0.822 0.000 0.990 68 V HN 0.865 nan 8.190 nan 0.000 0.444 69 N N 4.382 122.843 118.700 -0.399 0.000 2.439 69 N HA 0.210 4.951 4.740 0.001 0.000 0.243 69 N C -0.893 174.442 175.510 -0.291 0.000 1.088 69 N CA -0.592 52.314 53.050 -0.240 0.000 0.940 69 N CB 0.474 38.923 38.487 -0.064 0.000 1.180 69 N HN 0.667 nan 8.380 nan 0.000 0.505 70 W N 3.990 125.235 121.300 -0.092 0.000 2.446 70 W HA 0.127 4.788 4.660 0.002 0.000 0.316 70 W C 1.286 177.709 176.519 -0.160 0.000 1.376 70 W CA -0.868 56.353 57.345 -0.207 0.000 1.300 70 W CB 0.740 29.934 29.460 -0.443 0.000 1.351 70 W HN 0.390 nan 8.180 nan 0.000 0.530 71 K N 2.133 122.664 120.400 0.219 0.000 2.217 71 K HA -0.054 4.267 4.320 0.001 0.000 0.202 71 K C 1.246 177.987 176.600 0.234 0.000 1.051 71 K CA 0.925 57.338 56.287 0.210 0.000 0.952 71 K CB -0.360 32.286 32.500 0.243 0.000 0.736 71 K HN 0.572 nan 8.250 nan 0.000 0.453 72 F N -1.280 118.777 119.950 0.179 0.000 2.727 72 F HA 0.379 4.907 4.527 0.001 0.000 0.302 72 F C 0.295 176.131 175.800 0.060 0.000 1.097 72 F CA -0.795 57.265 58.000 0.101 0.000 1.330 72 F CB -0.322 38.727 39.000 0.081 0.000 1.084 72 F HN -0.136 nan 8.300 nan 0.000 0.578 73 S N -0.858 114.674 115.700 -0.279 0.000 2.671 73 S HA 0.395 4.866 4.470 0.001 0.000 0.277 73 S C -0.109 174.431 174.600 -0.101 0.000 1.165 73 S CA -0.807 57.258 58.200 -0.226 0.000 0.822 73 S CB 1.457 64.394 63.200 -0.439 0.000 1.150 73 S HN 0.255 nan 8.310 nan 0.000 0.479 74 E N 0.910 121.067 120.200 -0.072 0.000 2.465 74 E HA 0.177 4.528 4.350 0.001 0.000 0.191 74 E C 0.161 176.753 176.600 -0.014 0.000 1.053 74 E CA -0.017 56.366 56.400 -0.028 0.000 0.869 74 E CB 0.323 30.008 29.700 -0.025 0.000 0.977 74 E HN 0.663 nan 8.360 nan 0.000 0.483 75 S N -0.047 115.641 115.700 -0.019 0.000 2.693 75 S HA 0.496 4.967 4.470 0.001 0.000 0.276 75 S C 0.184 174.906 174.600 0.203 0.000 1.192 75 S CA -0.717 57.502 58.200 0.032 0.000 0.994 75 S CB 2.009 65.173 63.200 -0.060 0.000 1.012 75 S HN -0.153 nan 8.310 nan 0.000 0.550 76 T N 0.979 115.637 114.554 0.174 0.000 2.907 76 T HA 0.723 5.074 4.350 0.001 0.000 0.292 76 T C -0.948 173.852 174.700 0.167 0.000 1.043 76 T CA -0.468 61.722 62.100 0.151 0.000 1.003 76 T CB 1.860 70.751 68.868 0.038 0.000 1.084 76 T HN 0.706 nan 8.240 nan 0.000 0.483 77 T N 1.767 116.377 114.554 0.094 0.000 2.916 77 T HA 0.630 4.981 4.350 0.001 0.000 0.298 77 T C -0.764 173.907 174.700 -0.048 0.000 1.031 77 T CA -0.684 61.442 62.100 0.043 0.000 0.993 77 T CB 1.333 70.294 68.868 0.155 0.000 1.045 77 T HN 0.621 nan 8.240 nan 0.000 0.454 78 V N 0.561 120.415 119.914 -0.100 0.000 2.680 78 V HA 0.916 5.037 4.120 0.001 0.000 0.309 78 V C -1.451 174.547 176.094 -0.159 0.000 1.052 78 V CA -0.995 61.266 62.300 -0.066 0.000 0.908 78 V CB 1.283 33.090 31.823 -0.027 0.000 1.001 78 V HN 0.713 nan 8.190 nan 0.000 0.431 79 F N 1.322 121.097 119.950 -0.292 0.000 2.532 79 F HA 0.849 5.377 4.527 0.001 0.000 0.321 79 F C 0.521 176.164 175.800 -0.262 0.000 1.089 79 F CA -0.388 57.466 58.000 -0.244 0.000 0.926 79 F CB 2.666 41.362 39.000 -0.506 0.000 1.168 79 F HN 0.705 nan 8.300 nan 0.000 0.459 80 T N 0.275 114.852 114.554 0.039 0.000 2.893 80 T HA 0.901 5.251 4.350 0.001 0.000 0.291 80 T C -0.154 174.405 174.700 -0.235 0.000 1.028 80 T CA -0.943 61.083 62.100 -0.123 0.000 0.995 80 T CB 2.051 70.854 68.868 -0.108 0.000 1.051 80 T HN 0.985 nan 8.240 nan 0.000 0.470 81 G N 0.303 108.685 108.800 -0.697 0.000 2.578 81 G HA2 0.616 4.577 3.960 0.001 0.000 0.302 81 G HA3 0.616 4.577 3.960 0.001 0.000 0.302 81 G C -2.195 172.142 174.900 -0.938 0.000 1.243 81 G CA -0.656 44.057 45.100 -0.645 0.000 0.843 81 G HN 0.774 nan 8.290 nan 0.000 0.486 82 Q N -1.415 118.056 119.800 -0.548 0.000 2.340 82 Q HA 0.484 4.825 4.340 0.001 0.000 0.276 82 Q C -1.577 174.326 176.000 -0.163 0.000 1.048 82 Q CA -0.659 54.869 55.803 -0.457 0.000 0.832 82 Q CB 2.749 31.079 28.738 -0.681 0.000 1.373 82 Q HN 0.703 nan 8.270 nan 0.000 0.409 83 c N 4.621 123.190 118.600 -0.051 0.000 2.256 83 c HA 0.555 5.125 4.570 0.001 0.000 0.333 83 c C -0.831 173.194 174.090 -0.109 0.000 1.183 83 c CA -0.309 56.037 56.329 0.029 0.000 1.692 83 c CB -1.479 41.072 42.510 0.069 0.000 2.274 83 c HN 0.613 nan 8.230 nan 0.000 0.509 84 F N 5.021 125.044 119.950 0.122 0.000 2.440 84 F HA 0.612 5.140 4.527 0.002 0.000 0.328 84 F C 0.655 176.520 175.800 0.108 0.000 1.070 84 F CA -0.935 57.125 58.000 0.100 0.000 1.011 84 F CB 0.961 40.013 39.000 0.087 0.000 1.226 84 F HN 0.251 nan 8.300 nan 0.000 0.491 85 I N 2.118 122.885 120.570 0.328 0.000 2.460 85 I HA 0.107 4.278 4.170 0.001 0.000 0.277 85 I C -0.203 176.012 176.117 0.164 0.000 1.057 85 I CA -0.473 60.949 61.300 0.203 0.000 1.179 85 I CB 0.406 38.493 38.000 0.146 0.000 1.329 85 I HN 0.504 nan 8.210 nan 0.000 0.478 86 D N 4.781 125.266 120.400 0.141 0.000 2.443 86 D HA -0.045 4.595 4.640 0.001 0.000 0.234 86 D C 1.322 177.653 176.300 0.052 0.000 1.172 86 D CA 0.196 54.239 54.000 0.071 0.000 0.878 86 D CB 1.204 42.046 40.800 0.070 0.000 1.204 86 D HN 0.464 nan 8.370 nan 0.000 0.453 87 R N 1.682 122.196 120.500 0.024 0.000 2.276 87 R HA -0.198 4.143 4.340 0.001 0.000 0.243 87 R C 1.097 177.413 176.300 0.026 0.000 1.161 87 R CA 1.261 57.374 56.100 0.022 0.000 1.007 87 R CB -0.547 29.758 30.300 0.008 0.000 0.867 87 R HN 0.348 nan 8.270 nan 0.000 0.472 88 N N -0.021 118.697 118.700 0.031 0.000 2.314 88 N HA 0.093 4.834 4.740 0.001 0.000 0.200 88 N C 0.907 176.439 175.510 0.036 0.000 1.135 88 N CA 0.442 53.510 53.050 0.030 0.000 0.835 88 N CB 0.696 39.200 38.487 0.029 0.000 0.989 88 N HN 0.316 nan 8.380 nan 0.000 0.478 89 G N 0.193 109.019 108.800 0.044 0.000 2.179 89 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 89 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 89 G C -0.200 174.735 174.900 0.058 0.000 0.977 89 G CA 0.707 45.836 45.100 0.047 0.000 0.641 89 G HN 0.801 nan 8.290 nan 0.000 0.533 90 K N 0.157 120.599 120.400 0.070 0.000 2.208 90 K HA 0.757 5.078 4.320 0.001 0.000 0.247 90 K C -0.295 176.388 176.600 0.139 0.000 0.953 90 K CA -1.015 55.324 56.287 0.086 0.000 0.837 90 K CB 2.092 34.634 32.500 0.069 0.000 1.131 90 K HN 0.113 nan 8.250 nan 0.000 0.431 91 E N 1.084 121.387 120.200 0.172 0.000 2.366 91 E HA 0.140 4.490 4.350 0.001 0.000 0.266 91 E C -1.076 175.752 176.600 0.379 0.000 1.015 91 E CA -0.300 56.271 56.400 0.285 0.000 0.906 91 E CB 1.407 31.319 29.700 0.354 0.000 0.979 91 E HN 0.391 nan 8.360 nan 0.000 0.443 92 V N 5.146 125.274 119.914 0.357 0.000 2.888 92 V HA 0.461 4.581 4.120 0.001 0.000 0.309 92 V C -1.691 174.580 176.094 0.295 0.000 1.114 92 V CA -0.732 61.769 62.300 0.335 0.000 0.940 92 V CB 1.541 33.516 31.823 0.254 0.000 1.021 92 V HN 0.531 nan 8.190 nan 0.000 0.426 93 L N 6.637 127.992 121.223 0.220 0.000 2.319 93 L HA 0.637 4.978 4.340 0.001 0.000 0.281 93 L C -0.421 176.658 176.870 0.349 0.000 1.005 93 L CA -0.781 54.190 54.840 0.218 0.000 0.828 93 L CB 1.774 43.810 42.059 -0.039 0.000 1.227 93 L HN 0.497 nan 8.230 nan 0.000 0.415 94 K N 3.174 123.800 120.400 0.376 0.000 2.253 94 K HA 0.491 4.812 4.320 0.001 0.000 0.277 94 K C -0.116 176.651 176.600 0.279 0.000 1.053 94 K CA -0.309 56.170 56.287 0.321 0.000 0.892 94 K CB 1.669 34.364 32.500 0.323 0.000 1.102 94 K HN 0.638 nan 8.250 nan 0.000 0.469 95 T N -0.150 114.609 114.554 0.341 0.000 2.916 95 T HA 0.680 5.031 4.350 0.001 0.000 0.292 95 T C 0.069 174.948 174.700 0.298 0.000 1.055 95 T CA -0.956 61.352 62.100 0.346 0.000 1.009 95 T CB 1.835 71.074 68.868 0.619 0.000 1.118 95 T HN 0.338 nan 8.240 nan 0.000 0.497 96 M N 2.518 122.235 119.600 0.196 0.000 2.393 96 M HA 0.512 4.993 4.480 0.001 0.000 0.299 96 M C -1.537 174.792 176.300 0.049 0.000 1.103 96 M CA -0.685 54.622 55.300 0.011 0.000 0.910 96 M CB 2.552 35.108 32.600 -0.074 0.000 1.659 96 M HN 0.863 nan 8.290 nan 0.000 0.445 97 W N 3.162 124.414 121.300 -0.079 0.000 2.929 97 W HA 0.799 5.460 4.660 0.001 0.000 0.345 97 W C -2.425 173.968 176.519 -0.209 0.000 1.151 97 W CA -1.019 56.157 57.345 -0.282 0.000 1.111 97 W CB 1.100 30.135 29.460 -0.708 0.000 1.449 97 W HN 0.495 nan 8.180 nan 0.000 0.572 98 L N 3.129 124.466 121.223 0.189 0.000 2.406 98 L HA 0.342 4.683 4.340 0.001 0.000 0.272 98 L C -1.070 175.916 176.870 0.194 0.000 0.980 98 L CA -0.988 53.942 54.840 0.150 0.000 0.831 98 L CB 2.084 44.159 42.059 0.027 0.000 1.253 98 L HN 0.329 nan 8.230 nan 0.000 0.406 99 L N 4.512 125.891 121.223 0.261 0.000 2.294 99 L HA 0.547 4.888 4.340 0.001 0.000 0.283 99 L C -0.291 176.608 176.870 0.050 0.000 1.015 99 L CA -0.275 54.626 54.840 0.102 0.000 0.831 99 L CB 1.265 43.339 42.059 0.024 0.000 1.217 99 L HN 0.563 nan 8.230 nan 0.000 0.420 100 R N 3.390 123.905 120.500 0.025 0.000 2.254 100 R HA 0.663 5.004 4.340 0.001 0.000 0.318 100 R C -0.674 175.613 176.300 -0.022 0.000 1.031 100 R CA 0.068 56.167 56.100 -0.002 0.000 0.905 100 R CB 0.996 31.297 30.300 0.001 0.000 1.050 100 R HN 0.797 nan 8.270 nan 0.000 0.456 101 S N 1.739 117.410 115.700 -0.049 0.000 2.690 101 S HA 0.409 4.880 4.470 0.001 0.000 0.291 101 S C -0.905 173.660 174.600 -0.059 0.000 1.138 101 S CA -0.823 57.337 58.200 -0.066 0.000 1.013 101 S CB 1.514 64.660 63.200 -0.089 0.000 1.053 101 S HN 0.720 nan 8.310 nan 0.000 0.539 102 S N 1.557 117.224 115.700 -0.056 0.000 2.423 102 S HA 0.492 4.963 4.470 0.001 0.000 0.317 102 S C 0.050 174.619 174.600 -0.051 0.000 1.065 102 S CA -0.884 57.289 58.200 -0.045 0.000 1.111 102 S CB 0.193 63.373 63.200 -0.034 0.000 0.968 102 S HN 0.608 nan 8.310 nan 0.000 0.474 103 V N 1.199 121.080 119.914 -0.054 0.000 2.997 103 V HA 0.526 4.646 4.120 0.001 0.000 0.311 103 V C 0.522 176.596 176.094 -0.033 0.000 1.066 103 V CA -0.822 61.444 62.300 -0.056 0.000 1.039 103 V CB 0.875 32.653 31.823 -0.075 0.000 1.081 103 V HN 0.633 nan 8.190 nan 0.000 0.467 104 N N 1.011 119.696 118.700 -0.025 0.000 2.244 104 N HA -0.012 4.729 4.740 0.001 0.000 0.189 104 N C 0.488 175.995 175.510 -0.005 0.000 1.047 104 N CA 1.242 54.284 53.050 -0.012 0.000 0.870 104 N CB -0.193 38.289 38.487 -0.008 0.000 1.041 104 N HN 0.988 nan 8.380 nan 0.000 0.448 105 D N 0.970 121.371 120.400 0.001 0.000 2.210 105 D HA 0.025 4.666 4.640 0.001 0.000 0.249 105 D C 1.240 177.549 176.300 0.015 0.000 1.062 105 D CA -0.356 53.651 54.000 0.011 0.000 0.891 105 D CB 1.879 42.691 40.800 0.019 0.000 1.186 105 D HN 0.083 nan 8.370 nan 0.000 0.432 106 I N 2.909 123.490 120.570 0.019 0.000 2.623 106 I HA -0.173 3.998 4.170 0.001 0.000 0.261 106 I C 1.779 177.926 176.117 0.050 0.000 1.204 106 I CA 1.591 62.906 61.300 0.025 0.000 1.444 106 I CB -0.052 37.962 38.000 0.023 0.000 1.094 106 I HN 0.586 nan 8.210 nan 0.000 0.451 107 G N -0.203 108.635 108.800 0.062 0.000 2.484 107 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 107 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 107 G C 1.188 176.191 174.900 0.172 0.000 1.130 107 G CA 0.649 45.815 45.100 0.109 0.000 0.784 107 G HN 0.401 nan 8.290 nan 0.000 0.543 108 D N 0.323 120.771 120.400 0.081 0.000 2.349 108 D HA -0.041 4.599 4.640 0.001 0.000 0.215 108 D C 1.759 177.960 176.300 -0.164 0.000 1.016 108 D CA 0.074 54.070 54.000 -0.007 0.000 0.870 108 D CB -0.022 40.748 40.800 -0.050 0.000 0.917 108 D HN 0.297 nan 8.370 nan 0.000 0.524 109 D N 1.308 121.678 120.400 -0.049 0.000 2.190 109 D HA -0.168 4.473 4.640 0.001 0.000 0.200 109 D C 1.929 178.166 176.300 -0.105 0.000 0.992 109 D CA 0.779 54.738 54.000 -0.069 0.000 0.854 109 D CB -0.134 40.670 40.800 0.008 0.000 0.936 109 D HN 0.439 nan 8.370 nan 0.000 0.462 110 W N 1.980 123.279 121.300 -0.002 0.000 2.389 110 W HA -0.176 4.484 4.660 0.001 0.000 0.267 110 W C 0.444 176.962 176.519 -0.003 0.000 1.219 110 W CA 0.812 58.155 57.345 -0.003 0.000 1.189 110 W CB -0.498 28.959 29.460 -0.004 0.000 1.129 110 W HN 0.070 nan 8.180 nan 0.000 0.581 111 K N -0.125 119.664 120.400 -1.018 0.000 2.792 111 K HA 0.573 4.893 4.320 0.001 0.000 0.207 111 K C 0.623 176.941 176.600 -0.470 0.000 1.103 111 K CA 0.430 56.153 56.287 -0.939 0.000 1.048 111 K CB 0.367 31.880 32.500 -1.645 0.000 0.777 111 K HN -0.073 nan 8.250 nan 0.000 0.468 112 A N 0.379 123.021 122.820 -0.296 0.000 2.423 112 A HA 0.234 4.555 4.320 0.001 0.000 0.246 112 A C -0.153 177.368 177.584 -0.105 0.000 1.278 112 A CA -0.086 51.842 52.037 -0.181 0.000 0.903 112 A CB 0.115 19.031 19.000 -0.140 0.000 0.997 112 A HN 0.209 nan 8.150 nan 0.000 0.510 113 T N 0.368 114.868 114.554 -0.091 0.000 2.881 113 T HA 0.457 4.808 4.350 0.001 0.000 0.291 113 T C -0.406 174.289 174.700 -0.009 0.000 0.990 113 T CA -0.435 61.646 62.100 -0.033 0.000 0.976 113 T CB 1.465 70.322 68.868 -0.019 0.000 0.970 113 T HN 0.399 nan 8.240 nan 0.000 0.438 114 R N 1.254 121.783 120.500 0.047 0.000 2.598 114 R HA 0.797 5.138 4.340 0.001 0.000 0.279 114 R C -0.986 175.360 176.300 0.076 0.000 0.984 114 R CA -0.744 55.414 56.100 0.095 0.000 0.999 114 R CB 1.794 32.218 30.300 0.206 0.000 1.114 114 R HN 0.383 nan 8.270 nan 0.000 0.493 115 V N 1.978 121.816 119.914 -0.127 0.000 2.588 115 V HA 0.880 5.001 4.120 0.001 0.000 0.304 115 V C -0.533 175.004 176.094 -0.929 0.000 1.042 115 V CA -0.041 62.007 62.300 -0.421 0.000 0.877 115 V CB 1.638 33.314 31.823 -0.246 0.000 0.996 115 V HN 0.925 nan 8.190 nan 0.000 0.425 116 G N 4.968 112.701 108.800 -1.779 0.000 2.663 116 G HA2 0.632 4.592 3.960 0.001 0.000 0.299 116 G HA3 0.632 4.592 3.960 0.001 0.000 0.299 116 G C -1.807 172.281 174.900 -1.354 0.000 1.372 116 G CA -0.556 43.459 45.100 -1.808 0.000 0.781 116 G HN 0.754 nan 8.290 nan 0.000 0.491 117 I N -0.516 119.740 120.570 -0.522 0.000 2.910 117 I HA 0.612 4.783 4.170 0.001 0.000 0.310 117 I C -1.047 175.286 176.117 0.360 0.000 1.043 117 I CA -1.177 60.090 61.300 -0.056 0.000 1.053 117 I CB 2.444 40.440 38.000 -0.007 0.000 1.242 117 I HN 0.643 nan 8.210 nan 0.000 0.452 118 N N 3.809 122.728 118.700 0.365 0.000 2.929 118 N HA 0.356 5.097 4.740 0.001 0.000 0.245 118 N C -1.655 174.019 175.510 0.274 0.000 1.081 118 N CA -0.434 52.822 53.050 0.344 0.000 1.048 118 N CB 1.606 40.415 38.487 0.537 0.000 1.629 118 N HN 0.290 nan 8.380 nan 0.000 0.598 119 I N 3.127 123.773 120.570 0.126 0.000 2.328 119 I HA 0.373 4.544 4.170 0.001 0.000 0.287 119 I C -0.839 175.338 176.117 0.100 0.000 1.012 119 I CA -0.339 61.063 61.300 0.170 0.000 1.195 119 I CB 0.403 38.482 38.000 0.132 0.000 1.350 119 I HN 0.350 nan 8.210 nan 0.000 0.464 120 F N 4.406 124.450 119.950 0.156 0.000 2.410 120 F HA 0.427 4.955 4.527 0.002 0.000 0.349 120 F C 0.818 176.790 175.800 0.287 0.000 1.117 120 F CA -0.117 57.975 58.000 0.153 0.000 1.104 120 F CB 1.592 40.569 39.000 -0.040 0.000 1.122 120 F HN 0.272 nan 8.300 nan 0.000 0.483 121 T N 3.437 118.314 114.554 0.538 0.000 2.932 121 T HA 0.369 4.719 4.350 0.001 0.000 0.289 121 T C -0.079 174.908 174.700 0.479 0.000 1.039 121 T CA -0.855 61.546 62.100 0.501 0.000 1.024 121 T CB 0.897 69.909 68.868 0.240 0.000 1.090 121 T HN 0.393 nan 8.240 nan 0.000 0.496 122 R N 2.617 123.183 120.500 0.111 0.000 2.458 122 R HA 0.110 4.450 4.340 0.001 0.000 0.303 122 R C 0.080 176.275 176.300 -0.175 0.000 1.013 122 R CA -0.223 55.642 56.100 -0.393 0.000 1.026 122 R CB 0.071 30.085 30.300 -0.477 0.000 0.948 122 R HN 0.389 nan 8.270 nan 0.000 0.417 123 L N 0.000 121.107 121.223 -0.193 0.000 2.949 123 L HA 0.000 4.341 4.340 0.001 0.000 0.249 123 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 123 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502