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 1a74_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALTNAQILAV IDSWEETVGQ FPVITHHVPL GGGLQGTLHC YEIPLAAPYG DATA SEQUENCE VGFAKNGPTR WQYKRTINQV VHRWGSHTVP FLLEPDNING KTCTASHLCH DATA SEQUENCE NTRCHNPLHL CWESLDDNKG RNWCPGPNGG CVHAVVCLRQ GPLYGPGATV DATA SEQUENCE AGPQQRGSHF VV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.473 177.584 -0.185 0.000 1.274 2 A CA 0.000 51.877 52.037 -0.267 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 L N -0.408 120.785 121.223 -0.051 0.000 2.627 3 L HA 0.271 4.607 4.340 -0.006 0.000 0.253 3 L C 1.042 177.913 176.870 0.003 0.000 1.042 3 L CA 1.221 56.062 54.840 0.002 0.000 1.110 3 L CB 0.586 42.664 42.059 0.033 0.000 2.151 3 L HN 1.161 nan 8.230 nan 0.000 0.539 4 T N -2.355 112.196 114.554 -0.006 0.000 2.904 4 T HA 0.160 4.506 4.350 -0.006 0.000 0.290 4 T C 0.854 175.541 174.700 -0.022 0.000 1.018 4 T CA -0.333 61.763 62.100 -0.008 0.000 1.075 4 T CB 0.876 69.740 68.868 -0.006 0.000 0.986 4 T HN 0.095 nan 8.240 nan 0.000 0.523 5 N N 1.286 119.972 118.700 -0.023 0.000 2.205 5 N HA -0.076 4.661 4.740 -0.006 0.000 0.186 5 N C 2.117 177.598 175.510 -0.049 0.000 1.015 5 N CA 1.481 54.508 53.050 -0.038 0.000 0.862 5 N CB -0.883 37.585 38.487 -0.032 0.000 0.986 5 N HN 0.856 nan 8.380 nan 0.000 0.429 6 A N 0.772 123.570 122.820 -0.037 0.000 1.969 6 A HA -0.113 4.203 4.320 -0.006 0.000 0.218 6 A C 2.106 179.665 177.584 -0.042 0.000 1.169 6 A CA 1.058 53.073 52.037 -0.037 0.000 0.635 6 A CB -0.349 18.636 19.000 -0.025 0.000 0.810 6 A HN 0.318 nan 8.150 nan 0.000 0.445 7 Q N -0.751 119.026 119.800 -0.038 0.000 2.187 7 Q HA 0.018 4.354 4.340 -0.006 0.000 0.199 7 Q C 1.799 177.760 176.000 -0.066 0.000 0.957 7 Q CA 0.738 56.518 55.803 -0.038 0.000 0.857 7 Q CB -0.078 28.644 28.738 -0.026 0.000 0.929 7 Q HN 0.585 nan 8.270 nan 0.000 0.453 8 I N 0.626 121.143 120.570 -0.089 0.000 2.439 8 I HA -0.199 3.967 4.170 -0.006 0.000 0.251 8 I C 2.130 178.138 176.117 -0.181 0.000 1.139 8 I CA 1.087 62.295 61.300 -0.153 0.000 1.438 8 I CB -0.625 37.286 38.000 -0.147 0.000 1.085 8 I HN 0.284 nan 8.210 nan 0.000 0.427 9 L N 0.743 121.888 121.223 -0.130 0.000 2.046 9 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 9 L C 2.823 179.628 176.870 -0.108 0.000 1.077 9 L CA 1.364 56.128 54.840 -0.126 0.000 0.747 9 L CB -0.602 41.403 42.059 -0.090 0.000 0.896 9 L HN 0.179 nan 8.230 nan 0.000 0.432 10 A N -0.537 122.236 122.820 -0.078 0.000 1.933 10 A HA -0.141 4.175 4.320 -0.006 0.000 0.218 10 A C 2.312 179.871 177.584 -0.042 0.000 1.175 10 A CA 1.575 53.584 52.037 -0.047 0.000 0.628 10 A CB -0.710 18.275 19.000 -0.024 0.000 0.814 10 A HN 0.206 nan 8.150 nan 0.000 0.444 11 V N 0.101 119.966 119.914 -0.081 0.000 2.358 11 V HA -0.248 3.869 4.120 -0.006 0.000 0.246 11 V C 2.401 178.423 176.094 -0.119 0.000 1.047 11 V CA 1.969 64.219 62.300 -0.084 0.000 1.035 11 V CB -0.585 31.081 31.823 -0.263 0.000 0.658 11 V HN 0.578 nan 8.190 nan 0.000 0.452 12 I N -0.068 120.366 120.570 -0.226 0.000 2.226 12 I HA -0.221 3.945 4.170 -0.006 0.000 0.245 12 I C 2.279 178.351 176.117 -0.075 0.000 1.100 12 I CA 1.524 62.673 61.300 -0.251 0.000 1.374 12 I CB -0.459 37.353 38.000 -0.313 0.000 1.057 12 I HN 0.308 nan 8.210 nan 0.000 0.413 13 D N 0.492 120.852 120.400 -0.066 0.000 2.123 13 D HA -0.167 4.469 4.640 -0.006 0.000 0.196 13 D C 2.395 178.692 176.300 -0.004 0.000 0.992 13 D CA 1.917 55.895 54.000 -0.037 0.000 0.833 13 D CB -0.220 40.556 40.800 -0.041 0.000 0.954 13 D HN 0.351 nan 8.370 nan 0.000 0.455 14 S N -0.931 114.792 115.700 0.038 0.000 2.428 14 S HA -0.145 4.322 4.470 -0.006 0.000 0.230 14 S C 2.004 176.660 174.600 0.093 0.000 1.014 14 S CA 0.471 58.721 58.200 0.082 0.000 0.957 14 S CB -0.724 62.565 63.200 0.148 0.000 0.784 14 S HN 0.486 nan 8.310 nan 0.000 0.499 15 W N 2.290 123.469 121.300 -0.201 0.000 2.407 15 W HA 0.095 4.751 4.660 -0.006 0.000 0.305 15 W C 2.097 178.410 176.519 -0.344 0.000 1.196 15 W CA 1.407 58.476 57.345 -0.460 0.000 1.311 15 W CB -0.132 28.895 29.460 -0.723 0.000 1.135 15 W HN 0.295 nan 8.180 nan 0.000 0.514 16 E N -0.005 120.180 120.200 -0.026 0.000 2.110 16 E HA -0.247 4.100 4.350 -0.006 0.000 0.193 16 E C 2.030 178.430 176.600 -0.332 0.000 0.988 16 E CA 1.308 57.571 56.400 -0.229 0.000 0.804 16 E CB -0.354 29.301 29.700 -0.075 0.000 0.745 16 E HN 0.370 nan 8.360 nan 0.000 0.458 17 E N 0.187 120.265 120.200 -0.203 0.000 2.077 17 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 17 E C 2.105 178.570 176.600 -0.226 0.000 0.989 17 E CA 1.309 57.608 56.400 -0.168 0.000 0.800 17 E CB 0.023 29.676 29.700 -0.079 0.000 0.746 17 E HN 0.192 nan 8.360 nan 0.000 0.452 18 T N 0.586 114.983 114.554 -0.262 0.000 2.812 18 T HA -0.071 4.275 4.350 -0.006 0.000 0.264 18 T C 2.067 176.325 174.700 -0.736 0.000 1.042 18 T CA 0.945 62.872 62.100 -0.289 0.000 1.140 18 T CB -0.098 68.737 68.868 -0.055 0.000 0.870 18 T HN -0.022 nan 8.240 nan 0.000 0.445 19 V N 1.566 120.773 119.914 -1.179 0.000 2.515 19 V HA -0.058 4.058 4.120 -0.006 0.000 0.250 19 V C 2.843 178.346 176.094 -0.985 0.000 1.058 19 V CA 1.748 62.917 62.300 -1.883 0.000 1.064 19 V CB -1.297 29.438 31.823 -1.813 0.000 0.675 19 V HN 0.591 nan 8.190 nan 0.000 0.461 20 G N -0.619 107.821 108.800 -0.601 0.000 2.479 20 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.220 20 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.220 20 G C 1.357 176.232 174.900 -0.042 0.000 1.115 20 G CA 0.590 45.531 45.100 -0.266 0.000 0.757 20 G HN 0.605 nan 8.290 nan 0.000 0.560 21 Q N -0.710 119.008 119.800 -0.137 0.000 2.360 21 Q HA 0.219 4.555 4.340 -0.006 0.000 0.202 21 Q C -0.145 175.917 176.000 0.102 0.000 0.915 21 Q CA -0.560 55.233 55.803 -0.016 0.000 0.943 21 Q CB 0.394 29.115 28.738 -0.027 0.000 1.064 21 Q HN 0.292 nan 8.270 nan 0.000 0.511 22 F N 2.188 122.078 119.950 -0.100 0.000 2.459 22 F HA 0.192 4.715 4.527 -0.007 0.000 0.346 22 F C -1.750 173.967 175.800 -0.139 0.000 1.128 22 F CA -3.382 54.530 58.000 -0.146 0.000 1.268 22 F CB -0.228 38.664 39.000 -0.180 0.000 1.161 22 F HN -0.112 nan 8.300 nan 0.000 0.583 23 P HA 0.012 nan 4.420 nan 0.000 0.261 23 P C -0.752 176.454 177.300 -0.156 0.000 1.183 23 P CA 0.130 63.184 63.100 -0.076 0.000 0.761 23 P CB 0.245 31.896 31.700 -0.082 0.000 0.785 24 V N 5.807 125.550 119.914 -0.285 0.000 2.385 24 V HA 0.225 4.341 4.120 -0.006 0.000 0.269 24 V C 0.450 176.385 176.094 -0.265 0.000 1.043 24 V CA -0.312 61.702 62.300 -0.477 0.000 0.906 24 V CB 0.491 31.886 31.823 -0.713 0.000 0.995 24 V HN 0.363 nan 8.190 nan 0.000 0.467 25 I N 3.787 124.228 120.570 -0.215 0.000 2.377 25 I HA 0.352 4.518 4.170 -0.006 0.000 0.293 25 I C 0.541 176.422 176.117 -0.393 0.000 0.987 25 I CA -0.178 60.960 61.300 -0.269 0.000 1.185 25 I CB 1.701 39.539 38.000 -0.270 0.000 1.341 25 I HN 0.482 nan 8.210 nan 0.000 0.455 26 T N 6.183 120.507 114.554 -0.384 0.000 2.749 26 T HA 0.373 4.719 4.350 -0.006 0.000 0.295 26 T C -0.261 174.072 174.700 -0.611 0.000 0.936 26 T CA -0.194 61.652 62.100 -0.423 0.000 1.060 26 T CB 0.030 68.763 68.868 -0.226 0.000 0.904 26 T HN 0.399 nan 8.240 nan 0.000 0.500 27 H N 1.293 120.171 119.070 -0.321 0.000 2.495 27 H HA 0.398 4.950 4.556 -0.006 0.000 0.348 27 H C -0.550 174.558 175.328 -0.365 0.000 1.113 27 H CA -0.778 55.122 56.048 -0.247 0.000 1.195 27 H CB 0.977 30.676 29.762 -0.105 0.000 1.521 27 H HN 0.641 nan 8.280 nan 0.000 0.509 28 H N 1.425 120.539 119.070 0.074 0.000 2.552 28 H HA 0.415 4.973 4.556 0.004 0.000 0.311 28 H C -0.357 174.987 175.328 0.027 0.000 1.071 28 H CA -0.755 55.307 56.048 0.024 0.000 1.307 28 H CB 0.798 30.568 29.762 0.014 0.000 1.416 28 H HN 0.384 nan 8.280 nan 0.000 0.464 29 V N 1.569 121.537 119.914 0.091 0.000 3.001 29 V HA 0.670 4.786 4.120 -0.006 0.000 0.314 29 V C -2.786 173.326 176.094 0.030 0.000 1.099 29 V CA -2.930 59.396 62.300 0.042 0.000 0.989 29 V CB 2.534 34.359 31.823 0.003 0.000 1.040 29 V HN 0.522 nan 8.190 nan 0.000 0.434 30 P HA 0.410 nan 4.420 nan 0.000 0.280 30 P C 0.056 177.344 177.300 -0.019 0.000 1.244 30 P CA -0.178 62.922 63.100 0.000 0.000 0.784 30 P CB 1.487 33.185 31.700 -0.002 0.000 0.913 31 L N 1.504 122.715 121.223 -0.019 0.000 2.664 31 L HA 0.403 4.739 4.340 -0.006 0.000 0.233 31 L C 1.157 177.992 176.870 -0.059 0.000 1.113 31 L CA 0.318 55.140 54.840 -0.030 0.000 0.896 31 L CB -0.369 41.683 42.059 -0.011 0.000 1.163 31 L HN 0.679 nan 8.230 nan 0.000 0.497 32 G N -0.724 108.034 108.800 -0.070 0.000 2.629 32 G HA2 0.205 4.161 3.960 -0.006 0.000 0.686 32 G HA3 0.205 4.161 3.960 -0.006 0.000 0.686 32 G C 0.419 175.287 174.900 -0.053 0.000 1.232 32 G CA -0.480 44.555 45.100 -0.108 0.000 0.803 32 G HN 0.508 nan 8.290 nan 0.000 0.638 33 G N -0.896 107.880 108.800 -0.040 0.000 2.198 33 G HA2 0.361 4.318 3.960 -0.006 0.000 0.260 33 G HA3 0.361 4.318 3.960 -0.006 0.000 0.260 33 G C 2.112 177.013 174.900 0.002 0.000 1.025 33 G CA 1.064 46.158 45.100 -0.011 0.000 0.769 33 G HN 3.111 nan 8.290 nan 0.000 0.507 34 G N -1.759 107.045 108.800 0.007 0.000 2.189 34 G HA2 -0.283 3.673 3.960 -0.006 0.000 0.267 34 G HA3 -0.283 3.673 3.960 -0.006 0.000 0.267 34 G C 0.551 175.456 174.900 0.009 0.000 0.975 34 G CA 0.868 45.975 45.100 0.013 0.000 0.644 34 G HN 1.366 nan 8.290 nan 0.000 0.537 35 L N 0.197 121.423 121.223 0.004 0.000 2.375 35 L HA 0.505 4.841 4.340 -0.006 0.000 0.271 35 L C 0.653 177.530 176.870 0.012 0.000 1.107 35 L CA -0.471 54.374 54.840 0.008 0.000 0.806 35 L CB 1.086 43.149 42.059 0.006 0.000 1.146 35 L HN 0.112 nan 8.230 nan 0.000 0.447 36 Q N 0.949 120.762 119.800 0.022 0.000 2.342 36 Q HA 0.580 4.917 4.340 -0.006 0.000 0.267 36 Q C -0.352 175.680 176.000 0.052 0.000 1.038 36 Q CA -0.422 55.403 55.803 0.037 0.000 0.832 36 Q CB 2.651 31.413 28.738 0.040 0.000 1.323 36 Q HN 0.844 nan 8.270 nan 0.000 0.448 37 G N 0.378 109.213 108.800 0.059 0.000 3.042 37 G HA2 0.705 4.662 3.960 -0.006 0.000 0.278 37 G HA3 0.705 4.662 3.960 -0.006 0.000 0.278 37 G C -1.157 173.773 174.900 0.050 0.000 1.371 37 G CA -0.370 44.762 45.100 0.053 0.000 1.009 37 G HN 0.421 nan 8.290 nan 0.000 0.523 38 T N 0.294 114.844 114.554 -0.006 0.000 2.848 38 T HA 0.593 4.940 4.350 -0.006 0.000 0.285 38 T C -1.302 173.283 174.700 -0.192 0.000 0.995 38 T CA -0.356 61.654 62.100 -0.149 0.000 0.970 38 T CB 1.725 70.506 68.868 -0.146 0.000 0.976 38 T HN 0.224 nan 8.240 nan 0.000 0.441 39 L N 2.934 123.992 121.223 -0.275 0.000 2.386 39 L HA 0.479 4.815 4.340 -0.006 0.000 0.271 39 L C -0.885 175.857 176.870 -0.212 0.000 0.993 39 L CA -0.769 54.000 54.840 -0.119 0.000 0.819 39 L CB 1.518 43.554 42.059 -0.038 0.000 1.294 39 L HN 0.735 nan 8.230 nan 0.000 0.414 40 H N 1.579 120.823 119.070 0.290 0.000 2.673 40 H HA 0.456 5.007 4.556 -0.008 0.000 0.293 40 H C -0.627 174.814 175.328 0.189 0.000 1.065 40 H CA -0.359 55.770 56.048 0.135 0.000 1.236 40 H CB 0.851 30.637 29.762 0.040 0.000 1.389 40 H HN 0.485 nan 8.280 nan 0.000 0.481 41 C N 3.474 122.929 119.300 0.259 0.000 2.369 41 C HA 0.222 4.678 4.460 -0.006 0.000 0.358 41 C C -0.217 174.848 174.990 0.125 0.000 1.274 41 C CA -0.786 58.408 59.018 0.293 0.000 1.935 41 C CB -0.848 27.139 27.740 0.412 0.000 2.431 41 C HN 0.731 nan 8.230 nan 0.000 0.545 42 Y N 1.873 122.209 120.300 0.059 0.000 2.594 42 Y HA 0.304 4.850 4.550 -0.005 0.000 0.342 42 Y C 0.752 176.764 175.900 0.187 0.000 1.010 42 Y CA -0.132 58.010 58.100 0.071 0.000 1.270 42 Y CB -0.027 38.402 38.460 -0.051 0.000 1.125 42 Y HN 0.643 nan 8.280 nan 0.000 0.513 43 E N 3.327 123.640 120.200 0.188 0.000 2.200 43 E HA 0.255 4.602 4.350 -0.006 0.000 0.283 43 E C -0.425 175.990 176.600 -0.308 0.000 1.015 43 E CA -0.692 55.739 56.400 0.051 0.000 0.819 43 E CB 1.885 31.607 29.700 0.036 0.000 1.081 43 E HN 0.559 nan 8.360 nan 0.000 0.397 44 I N 4.624 124.852 120.570 -0.571 0.000 2.648 44 I HA 0.060 4.226 4.170 -0.006 0.000 0.284 44 I C -2.138 173.624 176.117 -0.592 0.000 1.153 44 I CA -1.908 58.677 61.300 -1.191 0.000 1.426 44 I CB 0.740 37.909 38.000 -1.385 0.000 1.381 44 I HN 0.300 nan 8.210 nan 0.000 0.571 45 P HA -0.059 nan 4.420 nan 0.000 0.267 45 P C 0.554 177.909 177.300 0.091 0.000 1.201 45 P CA 0.131 63.135 63.100 -0.160 0.000 0.775 45 P CB 0.485 32.065 31.700 -0.201 0.000 0.854 46 L N 0.054 121.332 121.223 0.091 0.000 2.291 46 L HA 0.039 4.375 4.340 -0.006 0.000 0.214 46 L C 1.058 178.094 176.870 0.277 0.000 1.120 46 L CA 1.048 56.006 54.840 0.196 0.000 0.799 46 L CB -0.309 41.816 42.059 0.110 0.000 0.925 46 L HN 0.446 nan 8.230 nan 0.000 0.446 47 A N -1.197 121.699 122.820 0.127 0.000 2.609 47 A HA 0.741 5.058 4.320 -0.006 0.000 0.291 47 A C -0.729 176.495 177.584 -0.600 0.000 1.096 47 A CA -0.245 51.782 52.037 -0.016 0.000 0.684 47 A CB 0.714 19.708 19.000 -0.009 0.000 1.282 47 A HN -0.021 nan 8.150 nan 0.000 0.412 48 A N 1.578 123.960 122.820 -0.730 0.000 2.531 48 A HA 0.560 4.876 4.320 -0.006 0.000 0.236 48 A C -1.703 175.638 177.584 -0.405 0.000 1.062 48 A CA -0.406 51.142 52.037 -0.814 0.000 0.760 48 A CB -0.879 17.934 19.000 -0.312 0.000 0.995 48 A HN 0.665 nan 8.150 nan 0.000 0.501 49 P HA 0.384 nan 4.420 nan 0.000 0.281 49 P C -0.648 176.391 177.300 -0.434 0.000 1.249 49 P CA -0.080 62.831 63.100 -0.315 0.000 0.810 49 P CB 0.465 32.103 31.700 -0.103 0.000 1.008 50 Y N 0.222 120.529 120.300 0.011 0.000 2.522 50 Y HA 0.443 4.989 4.550 -0.007 0.000 0.277 50 Y C 1.591 177.421 175.900 -0.118 0.000 1.104 50 Y CA 0.948 58.971 58.100 -0.130 0.000 1.260 50 Y CB 0.058 38.474 38.460 -0.074 0.000 1.151 50 Y HN 0.689 nan 8.280 nan 0.000 0.539 51 G N -0.839 108.121 108.800 0.266 0.000 2.352 51 G HA2 0.199 4.155 3.960 -0.006 0.000 0.305 51 G HA3 0.199 4.155 3.960 -0.006 0.000 0.305 51 G C -1.694 173.483 174.900 0.461 0.000 1.537 51 G CA -1.160 44.142 45.100 0.337 0.000 0.959 51 G HN -0.158 nan 8.290 nan 0.000 0.668 52 V N 1.579 121.706 119.914 0.355 0.000 2.506 52 V HA 0.358 4.474 4.120 -0.006 0.000 0.296 52 V C 1.850 178.175 176.094 0.386 0.000 1.004 52 V CA 2.349 64.826 62.300 0.295 0.000 1.150 52 V CB 0.321 32.264 31.823 0.199 0.000 0.911 52 V HN 2.682 nan 8.190 nan 0.000 0.476 53 G N 4.513 113.434 108.800 0.202 0.000 2.195 53 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.246 53 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.246 53 G C -0.150 174.704 174.900 -0.076 0.000 0.984 53 G CA -0.221 44.831 45.100 -0.081 0.000 0.633 53 G HN 0.532 nan 8.290 nan 0.000 0.525 54 F N 1.506 121.644 119.950 0.313 0.000 2.421 54 F HA 0.755 5.279 4.527 -0.005 0.000 0.337 54 F C 0.551 176.538 175.800 0.311 0.000 1.105 54 F CA -0.019 58.183 58.000 0.337 0.000 1.049 54 F CB 2.197 41.382 39.000 0.307 0.000 1.139 54 F HN 0.422 nan 8.300 nan 0.000 0.479 55 A N 3.283 126.352 122.820 0.415 0.000 2.520 55 A HA 0.539 4.855 4.320 -0.006 0.000 0.298 55 A C -1.215 176.493 177.584 0.206 0.000 1.051 55 A CA -0.971 51.255 52.037 0.316 0.000 0.690 55 A CB 1.560 20.693 19.000 0.222 0.000 1.281 55 A HN 0.689 nan 8.150 nan 0.000 0.402 56 K N 1.365 121.810 120.400 0.075 0.000 2.276 56 K HA 0.189 4.505 4.320 -0.006 0.000 0.285 56 K C 0.320 176.879 176.600 -0.068 0.000 1.062 56 K CA 0.170 56.386 56.287 -0.118 0.000 0.918 56 K CB 0.214 32.600 32.500 -0.190 0.000 1.055 56 K HN 0.815 nan 8.250 nan 0.000 0.477 57 N N 2.072 120.701 118.700 -0.120 0.000 2.205 57 N HA 0.137 4.874 4.740 -0.006 0.000 0.201 57 N C 0.179 175.624 175.510 -0.109 0.000 1.128 57 N CA -0.605 52.407 53.050 -0.063 0.000 0.867 57 N CB 0.919 39.400 38.487 -0.009 0.000 0.996 57 N HN 0.456 nan 8.380 nan 0.000 0.503 58 G N -0.208 108.459 108.800 -0.221 0.000 2.646 58 G HA2 0.329 4.286 3.960 -0.006 0.000 0.291 58 G HA3 0.329 4.286 3.960 -0.006 0.000 0.291 58 G C -2.390 172.332 174.900 -0.295 0.000 1.445 58 G CA -1.167 43.811 45.100 -0.203 0.000 0.814 58 G HN -0.267 nan 8.290 nan 0.000 0.495 59 P HA -0.127 nan 4.420 nan 0.000 0.219 59 P C 1.287 178.421 177.300 -0.278 0.000 1.158 59 P CA 2.564 65.571 63.100 -0.156 0.000 0.895 59 P CB 0.154 31.805 31.700 -0.083 0.000 0.792 60 T N -4.973 109.345 114.554 -0.392 0.000 3.633 60 T HA 0.379 4.725 4.350 -0.006 0.000 0.278 60 T C 0.058 174.256 174.700 -0.837 0.000 0.991 60 T CA -0.666 61.071 62.100 -0.604 0.000 1.036 60 T CB 0.099 68.894 68.868 -0.123 0.000 1.148 60 T HN -0.197 nan 8.240 nan 0.000 0.501 61 R N 0.974 120.863 120.500 -1.018 0.000 2.575 61 R HA 0.602 4.938 4.340 -0.006 0.000 0.293 61 R C -1.276 174.619 176.300 -0.675 0.000 0.983 61 R CA -0.627 55.158 56.100 -0.525 0.000 0.887 61 R CB 1.610 31.788 30.300 -0.203 0.000 1.184 61 R HN 0.422 nan 8.270 nan 0.000 0.445 62 W N 1.302 122.726 121.300 0.206 0.000 3.029 62 W HA 0.481 5.137 4.660 -0.006 0.000 0.339 62 W C -0.264 176.409 176.519 0.256 0.000 1.198 62 W CA -0.581 56.875 57.345 0.186 0.000 1.148 62 W CB 2.020 31.611 29.460 0.219 0.000 1.451 62 W HN 0.294 nan 8.180 nan 0.000 0.564 63 Q N 0.557 120.635 119.800 0.463 0.000 2.423 63 Q HA 0.357 4.693 4.340 -0.006 0.000 0.278 63 Q C -1.809 174.378 176.000 0.313 0.000 1.097 63 Q CA -0.993 55.025 55.803 0.358 0.000 0.809 63 Q CB 3.681 32.548 28.738 0.215 0.000 1.391 63 Q HN 0.336 nan 8.270 nan 0.000 0.428 64 Y N 1.552 121.921 120.300 0.115 0.000 2.352 64 Y HA 0.471 5.018 4.550 -0.006 0.000 0.339 64 Y C -1.134 174.859 175.900 0.155 0.000 0.992 64 Y CA -0.558 57.481 58.100 -0.100 0.000 1.100 64 Y CB 1.227 39.632 38.460 -0.092 0.000 1.192 64 Y HN 0.387 nan 8.280 nan 0.000 0.458 65 K N 6.314 126.469 120.400 -0.407 0.000 2.427 65 K HA 0.598 4.915 4.320 -0.006 0.000 0.252 65 K C -1.420 174.981 176.600 -0.332 0.000 0.931 65 K CA -0.797 55.337 56.287 -0.255 0.000 0.793 65 K CB 1.220 33.629 32.500 -0.152 0.000 1.211 65 K HN 0.736 nan 8.250 nan 0.000 0.426 66 R N 1.687 122.133 120.500 -0.090 0.000 2.651 66 R HA 0.334 4.670 4.340 -0.006 0.000 0.278 66 R C -1.187 175.152 176.300 0.064 0.000 1.010 66 R CA -0.790 55.308 56.100 -0.004 0.000 0.896 66 R CB 2.250 32.633 30.300 0.139 0.000 1.211 66 R HN 0.628 nan 8.270 nan 0.000 0.456 67 T N 3.288 117.870 114.554 0.047 0.000 2.788 67 T HA 0.258 4.604 4.350 -0.006 0.000 0.296 67 T C 1.341 176.097 174.700 0.093 0.000 1.009 67 T CA -0.355 61.779 62.100 0.056 0.000 0.949 67 T CB 0.786 69.659 68.868 0.007 0.000 0.946 67 T HN 0.258 nan 8.240 nan 0.000 0.453 68 I N 2.335 123.003 120.570 0.162 0.000 2.315 68 I HA 0.097 4.263 4.170 -0.006 0.000 0.233 68 I C 1.356 177.521 176.117 0.081 0.000 1.067 68 I CA 0.891 62.266 61.300 0.125 0.000 1.376 68 I CB -0.003 38.084 38.000 0.144 0.000 1.143 68 I HN 0.487 nan 8.210 nan 0.000 0.421 69 N N 1.422 120.172 118.700 0.085 0.000 2.818 69 N HA 0.185 4.921 4.740 -0.006 0.000 0.301 69 N C -0.300 175.230 175.510 0.032 0.000 1.821 69 N CA 0.059 53.139 53.050 0.051 0.000 0.930 69 N CB 1.046 39.564 38.487 0.051 0.000 1.263 69 N HN 0.263 nan 8.380 nan 0.000 0.487 70 Q N -1.833 117.979 119.800 0.020 0.000 2.301 70 Q HA -0.165 4.172 4.340 -0.006 0.000 0.163 70 Q C 0.018 176.001 176.000 -0.027 0.000 0.576 70 Q CA 0.999 56.801 55.803 -0.002 0.000 1.368 70 Q CB -1.084 27.652 28.738 -0.003 0.000 1.325 70 Q HN 0.364 nan 8.270 nan 0.000 0.946 71 V N -0.024 119.872 119.914 -0.031 0.000 2.435 71 V HA 0.567 4.683 4.120 -0.006 0.000 0.290 71 V C 0.194 176.164 176.094 -0.207 0.000 1.030 71 V CA -0.568 61.657 62.300 -0.125 0.000 0.881 71 V CB 1.876 33.610 31.823 -0.149 0.000 0.983 71 V HN 0.034 nan 8.190 nan 0.000 0.445 72 V N 7.574 127.335 119.914 -0.256 0.000 2.614 72 V HA 0.403 4.519 4.120 -0.006 0.000 0.291 72 V C 0.122 175.911 176.094 -0.509 0.000 1.049 72 V CA -0.104 62.038 62.300 -0.263 0.000 1.038 72 V CB 0.594 32.305 31.823 -0.186 0.000 0.980 72 V HN 0.946 nan 8.190 nan 0.000 0.481 73 H N 4.975 123.862 119.070 -0.304 0.000 2.538 73 H HA 0.590 5.142 4.556 -0.006 0.000 0.353 73 H C -0.435 174.378 175.328 -0.859 0.000 1.109 73 H CA -0.698 54.973 56.048 -0.628 0.000 1.192 73 H CB 2.163 31.504 29.762 -0.702 0.000 1.555 73 H HN 0.476 nan 8.280 nan 0.000 0.518 74 R N 2.443 122.445 120.500 -0.830 0.000 2.628 74 R HA 0.287 4.623 4.340 -0.006 0.000 0.288 74 R C -1.277 174.697 176.300 -0.542 0.000 0.980 74 R CA -0.588 55.194 56.100 -0.531 0.000 0.891 74 R CB 2.188 32.349 30.300 -0.232 0.000 1.188 74 R HN 0.576 nan 8.270 nan 0.000 0.450 75 W N 0.941 122.298 121.300 0.095 0.000 2.962 75 W HA 0.358 5.014 4.660 -0.006 0.000 0.341 75 W C 0.235 176.850 176.519 0.160 0.000 1.155 75 W CA -1.239 56.174 57.345 0.112 0.000 1.165 75 W CB 1.732 31.235 29.460 0.073 0.000 1.435 75 W HN 0.696 nan 8.180 nan 0.000 0.546 76 G N 0.742 109.793 108.800 0.418 0.000 2.491 76 G HA2 0.101 4.058 3.960 -0.006 0.000 0.238 76 G HA3 0.101 4.058 3.960 -0.006 0.000 0.238 76 G C 0.883 176.039 174.900 0.427 0.000 1.277 76 G CA -0.049 45.284 45.100 0.389 0.000 0.851 76 G HN 0.517 nan 8.290 nan 0.000 0.573 77 S N 0.868 116.867 115.700 0.497 0.000 2.372 77 S HA -0.197 4.269 4.470 -0.006 0.000 0.227 77 S C 1.864 176.737 174.600 0.455 0.000 1.044 77 S CA 2.029 60.585 58.200 0.593 0.000 1.050 77 S CB -0.282 63.364 63.200 0.743 0.000 0.901 77 S HN 0.731 nan 8.310 nan 0.000 0.447 78 H N -0.570 118.780 119.070 0.467 0.000 2.539 78 H HA 0.187 4.739 4.556 -0.006 0.000 0.269 78 H C 2.086 177.465 175.328 0.084 0.000 0.980 78 H CA 1.043 57.248 56.048 0.261 0.000 1.152 78 H CB 0.014 29.879 29.762 0.172 0.000 1.407 78 H HN 0.472 nan 8.280 nan 0.000 0.564 79 T N -2.621 112.022 114.554 0.148 0.000 3.067 79 T HA -0.017 4.329 4.350 -0.006 0.000 0.257 79 T C 2.029 176.427 174.700 -0.502 0.000 1.105 79 T CA 0.359 62.438 62.100 -0.034 0.000 1.104 79 T CB -0.545 68.452 68.868 0.214 0.000 0.925 79 T HN 0.110 nan 8.240 nan 0.000 0.498 80 V N 2.987 122.448 119.914 -0.755 0.000 2.324 80 V HA -0.086 4.030 4.120 -0.006 0.000 0.250 80 V C -0.237 175.124 176.094 -1.222 0.000 1.060 80 V CA 1.925 63.526 62.300 -1.165 0.000 1.042 80 V CB -1.557 29.192 31.823 -1.789 0.000 0.650 80 V HN 0.453 nan 8.190 nan 0.000 0.450 81 P HA -0.074 nan 4.420 nan 0.000 0.226 81 P C 0.816 177.376 177.300 -1.235 0.000 1.153 81 P CA 1.256 63.554 63.100 -1.337 0.000 0.777 81 P CB -0.122 30.685 31.700 -1.488 0.000 0.794 82 F N -2.480 117.000 119.950 -0.784 0.000 2.647 82 F HA 0.206 4.729 4.527 -0.007 0.000 0.300 82 F C 1.536 176.892 175.800 -0.740 0.000 1.106 82 F CA -0.372 57.086 58.000 -0.904 0.000 1.313 82 F CB -0.710 37.260 39.000 -1.717 0.000 1.007 82 F HN -0.252 nan 8.300 nan 0.000 0.536 83 L N -0.019 120.910 121.223 -0.489 0.000 2.265 83 L HA -0.084 4.253 4.340 -0.006 0.000 0.215 83 L C 1.624 178.384 176.870 -0.184 0.000 1.117 83 L CA 1.329 55.971 54.840 -0.331 0.000 0.782 83 L CB -0.595 41.192 42.059 -0.453 0.000 0.914 83 L HN 0.164 nan 8.230 nan 0.000 0.441 84 L N -1.382 119.730 121.223 -0.185 0.000 2.700 84 L HA 0.225 4.561 4.340 -0.006 0.000 0.234 84 L C 0.655 177.501 176.870 -0.041 0.000 1.156 84 L CA 0.108 54.889 54.840 -0.099 0.000 0.946 84 L CB -0.253 41.739 42.059 -0.111 0.000 1.216 84 L HN 0.122 nan 8.230 nan 0.000 0.493 85 E N -0.308 119.876 120.200 -0.027 0.000 2.249 85 E HA 0.478 4.824 4.350 -0.006 0.000 0.263 85 E C -2.247 174.451 176.600 0.163 0.000 0.950 85 E CA -2.167 54.271 56.400 0.063 0.000 0.827 85 E CB 0.351 30.098 29.700 0.078 0.000 1.220 85 E HN -0.142 nan 8.360 nan 0.000 0.411 86 P HA -0.009 nan 4.420 nan 0.000 0.266 86 P C 0.206 177.700 177.300 0.324 0.000 1.195 86 P CA 0.222 63.433 63.100 0.185 0.000 0.768 86 P CB 0.442 32.213 31.700 0.120 0.000 0.838 87 D N 0.973 121.526 120.400 0.255 0.000 2.349 87 D HA -0.012 4.624 4.640 -0.006 0.000 0.214 87 D C -0.152 176.162 176.300 0.023 0.000 1.063 87 D CA 0.049 54.218 54.000 0.282 0.000 0.847 87 D CB 0.114 41.083 40.800 0.282 0.000 0.933 87 D HN 0.516 nan 8.370 nan 0.000 0.513 88 N N -0.073 118.625 118.700 -0.003 0.000 2.591 88 N HA 0.481 5.218 4.740 -0.006 0.000 0.263 88 N C -1.844 173.633 175.510 -0.055 0.000 1.308 88 N CA -0.818 52.191 53.050 -0.068 0.000 0.837 88 N CB 2.397 40.864 38.487 -0.033 0.000 1.548 88 N HN -0.023 nan 8.380 nan 0.000 0.493 89 I N -0.144 120.382 120.570 -0.073 0.000 2.722 89 I HA 0.326 4.492 4.170 -0.006 0.000 0.292 89 I C -0.772 175.318 176.117 -0.045 0.000 1.267 89 I CA 0.005 61.275 61.300 -0.050 0.000 1.036 89 I CB 1.426 39.389 38.000 -0.062 0.000 1.281 89 I HN 0.879 nan 8.210 nan 0.000 0.423 90 N N 5.095 123.778 118.700 -0.027 0.000 2.708 90 N HA -0.193 4.543 4.740 -0.006 0.000 0.249 90 N C 0.881 176.376 175.510 -0.025 0.000 1.097 90 N CA 0.898 53.935 53.050 -0.022 0.000 0.710 90 N CB -1.003 37.470 38.487 -0.023 0.000 1.032 90 N HN 1.418 nan 8.380 nan 0.000 0.551 91 G N -0.927 107.858 108.800 -0.024 0.000 2.148 91 G HA2 -0.362 3.595 3.960 -0.006 0.000 0.254 91 G HA3 -0.362 3.595 3.960 -0.006 0.000 0.254 91 G C -0.124 174.756 174.900 -0.034 0.000 0.981 91 G CA 0.882 45.968 45.100 -0.023 0.000 0.670 91 G HN 0.483 nan 8.290 nan 0.000 0.528 92 K N 0.246 120.615 120.400 -0.051 0.000 2.259 92 K HA 0.565 4.881 4.320 -0.006 0.000 0.252 92 K C 0.101 176.637 176.600 -0.107 0.000 0.936 92 K CA -0.615 55.630 56.287 -0.070 0.000 0.810 92 K CB 1.621 34.077 32.500 -0.074 0.000 1.143 92 K HN 0.037 nan 8.250 nan 0.000 0.427 93 T N 1.756 116.243 114.554 -0.113 0.000 2.916 93 T HA 0.032 4.379 4.350 -0.006 0.000 0.303 93 T C -0.001 174.514 174.700 -0.309 0.000 1.025 93 T CA -0.102 61.902 62.100 -0.160 0.000 1.142 93 T CB 0.008 68.811 68.868 -0.107 0.000 0.947 93 T HN 0.530 nan 8.240 nan 0.000 0.544 94 C N 4.223 123.215 119.300 -0.513 0.000 2.527 94 C HA 0.618 5.075 4.460 -0.006 0.000 0.396 94 C C 1.198 175.405 174.990 -1.305 0.000 1.289 94 C CA -0.720 57.669 59.018 -1.049 0.000 2.047 94 C CB -0.478 26.234 27.740 -1.713 0.000 2.568 94 C HN 1.009 nan 8.230 nan 0.000 0.573 95 T N 0.116 114.057 114.554 -1.022 0.000 2.906 95 T HA 0.717 5.064 4.350 -0.006 0.000 0.295 95 T C -0.501 174.098 174.700 -0.168 0.000 1.061 95 T CA -0.611 61.177 62.100 -0.519 0.000 1.000 95 T CB 1.589 70.340 68.868 -0.195 0.000 1.103 95 T HN 0.921 nan 8.240 nan 0.000 0.486 96 A N 1.788 124.793 122.820 0.307 0.000 2.395 96 A HA 0.562 4.879 4.320 -0.006 0.000 0.286 96 A C 0.551 178.219 177.584 0.139 0.000 1.193 96 A CA -0.469 51.804 52.037 0.394 0.000 0.852 96 A CB -0.396 18.900 19.000 0.493 0.000 1.118 96 A HN 0.923 nan 8.150 nan 0.000 0.524 97 S N 2.708 118.436 115.700 0.048 0.000 2.422 97 S HA 0.405 4.872 4.470 -0.006 0.000 0.308 97 S C -0.500 174.075 174.600 -0.042 0.000 1.097 97 S CA -0.635 57.565 58.200 0.000 0.000 1.099 97 S CB -0.164 62.998 63.200 -0.064 0.000 0.976 97 S HN 0.706 nan 8.310 nan 0.000 0.471 98 H N 5.159 124.138 119.070 -0.151 0.000 2.944 98 H HA 0.179 4.731 4.556 -0.007 0.000 0.278 98 H C 0.849 175.980 175.328 -0.330 0.000 1.083 98 H CA -0.499 55.445 56.048 -0.174 0.000 1.479 98 H CB 0.532 30.179 29.762 -0.191 0.000 1.486 98 H HN 0.408 nan 8.280 nan 0.000 0.493 99 L N 2.802 123.946 121.223 -0.131 0.000 2.201 99 L HA -0.135 4.201 4.340 -0.006 0.000 0.212 99 L C 2.099 178.834 176.870 -0.225 0.000 1.105 99 L CA 1.096 55.816 54.840 -0.199 0.000 0.775 99 L CB -0.853 41.145 42.059 -0.101 0.000 0.913 99 L HN 0.811 nan 8.230 nan 0.000 0.440 100 C N -3.518 115.680 119.300 -0.170 0.000 2.594 100 C HA 0.180 4.636 4.460 -0.006 0.000 0.265 100 C C 1.318 176.322 174.990 0.024 0.000 1.351 100 C CA -0.185 58.767 59.018 -0.111 0.000 1.744 100 C CB -1.332 26.343 27.740 -0.109 0.000 1.890 100 C HN 0.701 nan 8.230 nan 0.000 0.551 101 H N 0.355 119.421 119.070 -0.006 0.000 2.903 101 H HA -0.131 4.421 4.556 -0.007 0.000 0.285 101 H C -0.288 174.975 175.328 -0.108 0.000 1.231 101 H CA 1.144 57.148 56.048 -0.072 0.000 1.135 101 H CB -1.928 27.767 29.762 -0.112 0.000 1.328 101 H HN 0.681 nan 8.280 nan 0.000 0.388 102 N N 0.153 118.851 118.700 -0.002 0.000 2.524 102 N HA 0.178 4.914 4.740 -0.006 0.000 0.261 102 N C 0.803 176.271 175.510 -0.070 0.000 0.998 102 N CA 0.235 53.279 53.050 -0.011 0.000 0.915 102 N CB 1.126 39.639 38.487 0.044 0.000 1.187 102 N HN 0.174 nan 8.380 nan 0.000 0.507 103 T N 2.583 117.028 114.554 -0.182 0.000 2.720 103 T HA -0.126 4.221 4.350 -0.006 0.000 0.268 103 T C 1.588 176.428 174.700 0.235 0.000 1.037 103 T CA 1.310 63.280 62.100 -0.218 0.000 1.144 103 T CB 0.039 68.919 68.868 0.021 0.000 0.864 103 T HN 0.498 nan 8.240 nan 0.000 0.444 104 R N -0.070 120.571 120.500 0.235 0.000 2.237 104 R HA 0.091 4.427 4.340 -0.006 0.000 0.219 104 R C 1.315 177.744 176.300 0.215 0.000 1.080 104 R CA 0.046 56.210 56.100 0.107 0.000 0.995 104 R CB -0.532 29.808 30.300 0.067 0.000 0.875 104 R HN 0.356 nan 8.270 nan 0.000 0.462 105 C N 0.947 120.432 119.300 0.308 0.000 2.637 105 C HA 0.082 4.538 4.460 -0.006 0.000 0.418 105 C C 0.768 175.985 174.990 0.379 0.000 1.319 105 C CA -0.358 58.885 59.018 0.374 0.000 1.949 105 C CB -0.123 27.844 27.740 0.378 0.000 2.639 105 C HN 0.476 nan 8.230 nan 0.000 0.594 106 H N 2.085 121.311 119.070 0.259 0.000 2.785 106 H HA 0.269 4.821 4.556 -0.007 0.000 0.268 106 H C 0.326 175.671 175.328 0.028 0.000 1.153 106 H CA -0.153 56.016 56.048 0.201 0.000 1.111 106 H CB -0.239 29.505 29.762 -0.030 0.000 1.633 106 H HN 0.676 nan 8.280 nan 0.000 0.576 107 N N 3.259 122.005 118.700 0.078 0.000 2.434 107 N HA -0.033 4.704 4.740 -0.006 0.000 0.268 107 N C -1.561 173.922 175.510 -0.046 0.000 1.256 107 N CA -1.476 51.463 53.050 -0.185 0.000 0.914 107 N CB 1.177 39.485 38.487 -0.299 0.000 1.088 107 N HN 0.138 nan 8.380 nan 0.000 0.478 108 P HA -0.090 nan 4.420 nan 0.000 0.226 108 P C 1.146 178.457 177.300 0.019 0.000 1.153 108 P CA 0.845 63.956 63.100 0.018 0.000 0.777 108 P CB 0.354 32.047 31.700 -0.012 0.000 0.794 109 L N -1.230 119.982 121.223 -0.018 0.000 2.610 109 L HA 0.008 4.344 4.340 -0.006 0.000 0.232 109 L C 1.774 178.807 176.870 0.273 0.000 1.149 109 L CA 0.689 55.573 54.840 0.075 0.000 0.872 109 L CB -0.834 41.242 42.059 0.029 0.000 0.992 109 L HN 0.157 nan 8.230 nan 0.000 0.447 110 H N -1.114 117.988 119.070 0.053 0.000 2.672 110 H HA 0.351 4.903 4.556 -0.007 0.000 0.277 110 H C -0.252 175.088 175.328 0.021 0.000 1.074 110 H CA -0.357 55.723 56.048 0.053 0.000 1.173 110 H CB 0.814 30.627 29.762 0.085 0.000 1.558 110 H HN 0.158 nan 8.280 nan 0.000 0.539 111 L N 0.894 122.224 121.223 0.178 0.000 2.354 111 L HA 0.478 4.814 4.340 -0.006 0.000 0.264 111 L C -0.383 176.662 176.870 0.290 0.000 1.008 111 L CA -1.069 53.874 54.840 0.171 0.000 0.819 111 L CB 2.286 44.484 42.059 0.231 0.000 1.339 111 L HN 0.146 nan 8.230 nan 0.000 0.420 112 C N -1.839 117.537 119.300 0.127 0.000 3.154 112 C HA 0.583 5.040 4.460 -0.006 0.000 0.312 112 C C -1.157 173.622 174.990 -0.351 0.000 1.349 112 C CA -0.870 58.117 59.018 -0.052 0.000 1.518 112 C CB 1.977 29.698 27.740 -0.033 0.000 1.934 112 C HN 0.986 nan 8.230 nan 0.000 0.462 113 W N 2.595 123.387 121.300 -0.847 0.000 2.296 113 W HA 0.560 5.216 4.660 -0.007 0.000 0.316 113 W C -0.593 175.707 176.519 -0.366 0.000 1.022 113 W CA -0.128 56.727 57.345 -0.816 0.000 1.324 113 W CB 0.983 29.787 29.460 -1.094 0.000 1.227 113 W HN 1.028 nan 8.180 nan 0.000 0.409 114 E N 1.921 121.900 120.200 -0.368 0.000 2.456 114 E HA 0.359 4.706 4.350 -0.006 0.000 0.278 114 E C -0.782 175.621 176.600 -0.327 0.000 1.034 114 E CA -0.865 55.359 56.400 -0.293 0.000 0.846 114 E CB 1.178 30.790 29.700 -0.147 0.000 1.460 114 E HN 0.162 nan 8.360 nan 0.000 0.463 115 S N 0.076 115.647 115.700 -0.215 0.000 2.589 115 S HA 0.078 4.544 4.470 -0.006 0.000 0.265 115 S C 1.179 175.708 174.600 -0.119 0.000 1.342 115 S CA -0.720 57.376 58.200 -0.174 0.000 1.005 115 S CB 0.556 63.691 63.200 -0.107 0.000 0.909 115 S HN 0.637 nan 8.310 nan 0.000 0.555 116 L N 0.374 121.542 121.223 -0.092 0.000 2.079 116 L HA -0.135 4.202 4.340 -0.006 0.000 0.210 116 L C 2.011 178.883 176.870 0.005 0.000 1.081 116 L CA 1.901 56.716 54.840 -0.041 0.000 0.752 116 L CB -0.712 41.332 42.059 -0.026 0.000 0.896 116 L HN 0.779 nan 8.230 nan 0.000 0.433 117 D N -0.031 120.373 120.400 0.006 0.000 2.084 117 D HA -0.193 4.444 4.640 -0.006 0.000 0.194 117 D C 1.759 178.102 176.300 0.072 0.000 0.990 117 D CA 1.256 55.280 54.000 0.040 0.000 0.826 117 D CB -0.102 40.710 40.800 0.021 0.000 0.971 117 D HN 0.292 nan 8.370 nan 0.000 0.453 118 D N 0.205 120.632 120.400 0.046 0.000 2.104 118 D HA -0.153 4.483 4.640 -0.006 0.000 0.194 118 D C 1.774 178.110 176.300 0.060 0.000 0.994 118 D CA 0.611 54.658 54.000 0.078 0.000 0.830 118 D CB -0.445 40.376 40.800 0.035 0.000 0.959 118 D HN 0.114 nan 8.370 nan 0.000 0.452 119 N N 1.281 119.988 118.700 0.010 0.000 2.018 119 N HA -0.187 4.549 4.740 -0.006 0.000 0.196 119 N C 1.486 177.031 175.510 0.058 0.000 1.043 119 N CA 1.406 54.454 53.050 -0.004 0.000 0.856 119 N CB -0.050 38.425 38.487 -0.021 0.000 1.042 119 N HN 0.125 nan 8.380 nan 0.000 0.423 120 K N -0.407 120.062 120.400 0.115 0.000 2.032 120 K HA -0.057 4.260 4.320 -0.006 0.000 0.209 120 K C 2.096 178.917 176.600 0.369 0.000 1.048 120 K CA 1.308 57.723 56.287 0.214 0.000 0.927 120 K CB -0.605 32.057 32.500 0.269 0.000 0.712 120 K HN 0.327 nan 8.250 nan 0.000 0.441 121 G N 1.486 110.514 108.800 0.381 0.000 2.485 121 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.221 121 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.221 121 G C 1.287 176.470 174.900 0.471 0.000 1.115 121 G CA 0.636 46.041 45.100 0.508 0.000 0.751 121 G HN 0.281 nan 8.290 nan 0.000 0.567 122 R N 0.153 120.807 120.500 0.257 0.000 2.241 122 R HA -0.027 4.310 4.340 -0.006 0.000 0.224 122 R C 1.908 178.316 176.300 0.180 0.000 1.101 122 R CA 0.801 57.007 56.100 0.176 0.000 0.995 122 R CB -0.197 30.096 30.300 -0.012 0.000 0.870 122 R HN 0.236 nan 8.270 nan 0.000 0.463 123 N N -0.213 118.490 118.700 0.006 0.000 2.364 123 N HA -0.151 4.586 4.740 -0.006 0.000 0.183 123 N C 0.644 175.774 175.510 -0.633 0.000 1.022 123 N CA 0.925 53.650 53.050 -0.542 0.000 0.883 123 N CB 0.059 37.838 38.487 -1.181 0.000 0.965 123 N HN 0.396 nan 8.380 nan 0.000 0.438 124 W N -0.427 120.931 121.300 0.097 0.000 3.005 124 W HA 0.331 4.988 4.660 -0.005 0.000 0.374 124 W C 0.172 176.826 176.519 0.225 0.000 1.076 124 W CA -1.140 56.291 57.345 0.143 0.000 1.794 124 W CB -0.667 28.857 29.460 0.106 0.000 1.113 124 W HN -0.127 nan 8.180 nan 0.000 0.584 125 C N 3.271 122.758 119.300 0.312 0.000 2.662 125 C HA 0.067 4.524 4.460 -0.006 0.000 0.420 125 C C -0.343 174.645 174.990 -0.003 0.000 1.314 125 C CA -1.004 58.150 59.018 0.226 0.000 1.963 125 C CB 0.802 28.696 27.740 0.257 0.000 2.686 125 C HN -0.001 nan 8.230 nan 0.000 0.609 126 P HA 0.193 nan 4.420 nan 0.000 0.223 126 P C 0.489 177.546 177.300 -0.405 0.000 1.151 126 P CA 1.843 64.523 63.100 -0.700 0.000 0.787 126 P CB -0.134 31.313 31.700 -0.421 0.000 0.788 127 G N -0.999 107.704 108.800 -0.161 0.000 2.497 127 G HA2 -0.090 3.866 3.960 -0.006 0.000 0.686 127 G HA3 -0.090 3.866 3.960 -0.006 0.000 0.686 127 G C -2.445 172.430 174.900 -0.041 0.000 1.288 127 G CA -0.320 44.728 45.100 -0.087 0.000 0.899 127 G HN -0.199 nan 8.290 nan 0.000 0.608 128 P HA -0.047 nan 4.420 nan 0.000 0.222 128 P C 0.842 178.137 177.300 -0.009 0.000 1.147 128 P CA 1.117 64.217 63.100 0.001 0.000 0.790 128 P CB 0.148 31.852 31.700 0.007 0.000 0.780 129 N N -1.142 117.542 118.700 -0.025 0.000 2.187 129 N HA 0.108 4.845 4.740 -0.006 0.000 0.212 129 N C 1.241 176.727 175.510 -0.040 0.000 1.152 129 N CA 0.287 53.323 53.050 -0.023 0.000 0.872 129 N CB 0.708 39.185 38.487 -0.017 0.000 1.025 129 N HN 0.177 nan 8.380 nan 0.000 0.514 130 G N -0.886 107.872 108.800 -0.069 0.000 3.596 130 G HA2 0.377 4.333 3.960 -0.006 0.000 0.274 130 G HA3 0.377 4.333 3.960 -0.006 0.000 0.274 130 G C 0.803 175.657 174.900 -0.076 0.000 1.007 130 G CA 0.222 45.263 45.100 -0.097 0.000 0.825 130 G HN 0.237 nan 8.290 nan 0.000 0.508 131 G N -0.831 107.944 108.800 -0.042 0.000 2.183 131 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.168 131 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.168 131 G C 0.591 175.485 174.900 -0.011 0.000 1.008 131 G CA -0.048 45.040 45.100 -0.019 0.000 0.677 131 G HN 1.093 nan 8.290 nan 0.000 0.498 132 C N 1.635 120.933 119.300 -0.003 0.000 2.538 132 C HA 0.417 4.873 4.460 -0.006 0.000 0.408 132 C C 2.086 177.087 174.990 0.019 0.000 1.421 132 C CA 0.984 60.026 59.018 0.040 0.000 1.642 132 C CB -0.056 27.736 27.740 0.087 0.000 2.553 132 C HN 1.443 nan 8.230 nan 0.000 0.604 133 V N 2.627 122.517 119.914 -0.039 0.000 3.276 133 V HA 0.337 4.453 4.120 -0.006 0.000 0.319 133 V C 0.626 176.678 176.094 -0.069 0.000 1.427 133 V CA -0.059 62.205 62.300 -0.059 0.000 1.102 133 V CB -1.519 30.255 31.823 -0.083 0.000 1.020 133 V HN 0.937 nan 8.190 nan 0.000 0.456 134 H N 1.153 120.235 119.070 0.021 0.000 2.929 134 H HA 0.556 5.108 4.556 -0.006 0.000 0.317 134 H C 1.617 176.954 175.328 0.015 0.000 1.031 134 H CA 0.667 56.727 56.048 0.020 0.000 1.466 134 H CB 1.848 31.624 29.762 0.025 0.000 1.482 134 H HN 0.373 nan 8.280 nan 0.000 0.561 135 A N 3.751 126.645 122.820 0.123 0.000 1.892 135 A HA -0.120 4.196 4.320 -0.006 0.000 0.218 135 A C 1.080 178.709 177.584 0.075 0.000 1.188 135 A CA 1.098 53.180 52.037 0.074 0.000 0.631 135 A CB -0.089 18.943 19.000 0.054 0.000 0.822 135 A HN 0.455 nan 8.150 nan 0.000 0.447 136 V N 1.225 121.189 119.914 0.083 0.000 2.299 136 V HA 0.216 4.332 4.120 -0.006 0.000 0.255 136 V C 0.425 176.555 176.094 0.060 0.000 1.100 136 V CA -0.361 61.971 62.300 0.055 0.000 0.938 136 V CB 0.483 32.325 31.823 0.032 0.000 1.139 136 V HN 0.336 nan 8.190 nan 0.000 0.490 137 V N 6.426 126.379 119.914 0.064 0.000 2.928 137 V HA -0.040 4.076 4.120 -0.006 0.000 0.307 137 V C 0.753 176.864 176.094 0.028 0.000 1.105 137 V CA 0.239 62.579 62.300 0.066 0.000 1.223 137 V CB 0.711 32.565 31.823 0.052 0.000 0.930 137 V HN 0.974 nan 8.190 nan 0.000 0.499 138 C N 6.287 125.606 119.300 0.031 0.000 2.657 138 C HA 0.222 4.679 4.460 -0.006 0.000 0.404 138 C C 1.728 176.716 174.990 -0.003 0.000 1.291 138 C CA -0.359 58.656 59.018 -0.005 0.000 2.218 138 C CB 0.155 27.911 27.740 0.027 0.000 2.687 138 C HN 0.938 nan 8.230 nan 0.000 0.634 139 L N 1.183 122.390 121.223 -0.026 0.000 2.375 139 L HA 0.105 4.441 4.340 -0.006 0.000 0.215 139 L C 1.009 177.862 176.870 -0.030 0.000 1.108 139 L CA 0.878 55.695 54.840 -0.039 0.000 0.830 139 L CB -0.318 41.676 42.059 -0.109 0.000 0.959 139 L HN 0.801 nan 8.230 nan 0.000 0.457 140 R N -2.754 117.740 120.500 -0.011 0.000 2.766 140 R HA 0.274 4.610 4.340 -0.006 0.000 0.270 140 R C 0.322 176.615 176.300 -0.011 0.000 1.035 140 R CA -0.720 55.374 56.100 -0.010 0.000 0.911 140 R CB 0.759 31.054 30.300 -0.009 0.000 1.243 140 R HN -0.229 nan 8.270 nan 0.000 0.460 141 Q N 0.239 120.008 119.800 -0.051 0.000 1.858 141 Q HA 0.065 4.401 4.340 -0.006 0.000 0.240 141 Q C -0.288 175.656 176.000 -0.094 0.000 1.014 141 Q CA 2.583 58.326 55.803 -0.101 0.000 0.884 141 Q CB -0.403 28.267 28.738 -0.114 0.000 0.957 141 Q HN 0.935 nan 8.270 nan 0.000 0.419 142 G N -1.418 107.284 108.800 -0.164 0.000 2.088 142 G HA2 0.100 4.056 3.960 -0.006 0.000 0.222 142 G HA3 0.100 4.056 3.960 -0.006 0.000 0.222 142 G C -2.649 172.056 174.900 -0.324 0.000 1.690 142 G CA -0.360 44.539 45.100 -0.335 0.000 0.923 142 G HN 0.155 nan 8.290 nan 0.000 0.730 143 P HA -0.029 nan 4.420 nan 0.000 0.219 143 P C 1.673 178.830 177.300 -0.238 0.000 1.146 143 P CA 0.589 63.502 63.100 -0.311 0.000 0.808 143 P CB 0.342 31.839 31.700 -0.338 0.000 0.779 144 L N -3.435 117.571 121.223 -0.362 0.000 2.585 144 L HA 0.166 4.502 4.340 -0.006 0.000 0.226 144 L C 0.774 177.629 176.870 -0.025 0.000 1.113 144 L CA -0.744 53.920 54.840 -0.293 0.000 0.876 144 L CB -1.665 39.942 42.059 -0.754 0.000 1.072 144 L HN -0.012 nan 8.230 nan 0.000 0.468 145 Y N 0.832 121.084 120.300 -0.081 0.000 2.597 145 Y HA 0.401 4.947 4.550 -0.007 0.000 0.336 145 Y C 0.873 176.807 175.900 0.056 0.000 1.216 145 Y CA 0.825 58.964 58.100 0.065 0.000 1.463 145 Y CB 0.294 38.772 38.460 0.029 0.000 1.303 145 Y HN 0.154 nan 8.280 nan 0.000 0.576 146 G N 4.436 112.787 108.800 -0.748 0.000 2.369 146 G HA2 0.077 4.033 3.960 -0.006 0.000 0.293 146 G HA3 0.077 4.033 3.960 -0.006 0.000 0.293 146 G C -2.238 172.463 174.900 -0.330 0.000 1.301 146 G CA -0.537 44.262 45.100 -0.501 0.000 0.913 146 G HN 0.435 nan 8.290 nan 0.000 0.540 147 P HA 0.318 nan 4.420 nan 0.000 0.223 147 P C 1.232 178.486 177.300 -0.077 0.000 1.151 147 P CA 2.065 65.095 63.100 -0.118 0.000 0.787 147 P CB -0.167 31.488 31.700 -0.074 0.000 0.788 148 G N -0.438 108.328 108.800 -0.056 0.000 2.760 148 G HA2 0.129 4.085 3.960 -0.006 0.000 0.246 148 G HA3 0.129 4.085 3.960 -0.006 0.000 0.246 148 G C -0.392 174.498 174.900 -0.016 0.000 1.359 148 G CA -0.513 44.576 45.100 -0.019 0.000 0.861 148 G HN 0.496 nan 8.290 nan 0.000 0.541 149 A N -0.181 122.636 122.820 -0.005 0.000 3.317 149 A HA 0.718 5.034 4.320 -0.006 0.000 0.307 149 A C 0.354 177.934 177.584 -0.007 0.000 1.003 149 A CA 0.821 52.855 52.037 -0.005 0.000 0.882 149 A CB 0.309 19.310 19.000 0.001 0.000 1.136 149 A HN 1.503 nan 8.150 nan 0.000 0.488 150 T N 0.818 115.364 114.554 -0.013 0.000 2.851 150 T HA 0.227 4.573 4.350 -0.006 0.000 0.298 150 T C 1.576 176.268 174.700 -0.013 0.000 0.977 150 T CA -0.088 62.003 62.100 -0.016 0.000 1.126 150 T CB 1.505 70.359 68.868 -0.023 0.000 0.916 150 T HN 0.223 nan 8.240 nan 0.000 0.529 151 V N 2.009 121.916 119.914 -0.012 0.000 2.407 151 V HA 0.219 4.335 4.120 -0.006 0.000 0.245 151 V C 1.105 177.192 176.094 -0.012 0.000 1.041 151 V CA 1.430 63.724 62.300 -0.010 0.000 1.040 151 V CB -0.335 31.483 31.823 -0.008 0.000 0.671 151 V HN 1.033 nan 8.190 nan 0.000 0.455 152 A N -1.047 121.764 122.820 -0.015 0.000 2.455 152 A HA 0.751 5.068 4.320 -0.006 0.000 0.300 152 A C -0.090 177.481 177.584 -0.022 0.000 1.040 152 A CA 0.131 52.158 52.037 -0.016 0.000 0.697 152 A CB 1.376 20.367 19.000 -0.015 0.000 1.265 152 A HN 0.318 nan 8.150 nan 0.000 0.407 153 G N 0.673 109.460 108.800 -0.022 0.000 2.568 153 G HA2 0.678 4.635 3.960 -0.006 0.000 0.293 153 G HA3 0.678 4.635 3.960 -0.006 0.000 0.293 153 G C -2.715 172.167 174.900 -0.031 0.000 1.347 153 G CA -1.672 43.412 45.100 -0.027 0.000 1.039 153 G HN 0.531 nan 8.290 nan 0.000 0.523 154 P HA 0.161 nan 4.420 nan 0.000 0.264 154 P C -0.577 176.705 177.300 -0.029 0.000 1.193 154 P CA 0.407 63.481 63.100 -0.043 0.000 0.763 154 P CB 0.511 32.186 31.700 -0.042 0.000 0.810 155 Q N 1.617 121.397 119.800 -0.033 0.000 2.527 155 Q HA 0.492 4.828 4.340 -0.006 0.000 0.280 155 Q C -1.734 174.269 176.000 0.004 0.000 0.977 155 Q CA -1.059 54.740 55.803 -0.008 0.000 0.837 155 Q CB 1.976 30.712 28.738 -0.003 0.000 1.454 155 Q HN 0.531 nan 8.270 nan 0.000 0.387 156 Q N 0.660 120.488 119.800 0.048 0.000 2.379 156 Q HA 0.542 4.878 4.340 -0.006 0.000 0.278 156 Q C -0.562 175.497 176.000 0.098 0.000 1.068 156 Q CA -0.987 54.881 55.803 0.109 0.000 0.816 156 Q CB 2.476 31.348 28.738 0.222 0.000 1.387 156 Q HN 0.719 nan 8.270 nan 0.000 0.413 157 R N 1.279 121.847 120.500 0.114 0.000 2.100 157 R HA 0.106 4.442 4.340 -0.006 0.000 0.220 157 R C 0.956 177.298 176.300 0.069 0.000 1.091 157 R CA 1.325 57.473 56.100 0.081 0.000 0.986 157 R CB 0.165 30.514 30.300 0.081 0.000 0.888 157 R HN 0.779 nan 8.270 nan 0.000 0.444 158 G N -0.399 108.460 108.800 0.098 0.000 3.134 158 G HA2 0.099 4.056 3.960 -0.006 0.000 0.158 158 G HA3 0.099 4.056 3.960 -0.006 0.000 0.158 158 G C 0.052 174.932 174.900 -0.034 0.000 1.334 158 G CA 0.097 45.198 45.100 0.001 0.000 1.001 158 G HN 0.242 nan 8.290 nan 0.000 0.600 159 S N -1.850 113.738 115.700 -0.186 0.000 3.025 159 S HA 0.225 4.691 4.470 -0.006 0.000 0.251 159 S C 0.408 174.864 174.600 -0.240 0.000 0.954 159 S CA -0.239 57.874 58.200 -0.144 0.000 1.092 159 S CB -0.236 62.882 63.200 -0.136 0.000 1.079 159 S HN 0.515 nan 8.310 nan 0.000 0.543 160 H N 0.485 119.407 119.070 -0.247 0.000 2.529 160 H HA 0.363 4.916 4.556 -0.006 0.000 0.277 160 H C -0.281 174.614 175.328 -0.721 0.000 0.999 160 H CA 0.973 56.684 56.048 -0.561 0.000 1.256 160 H CB 0.133 29.349 29.762 -0.910 0.000 1.402 160 H HN 0.458 nan 8.280 nan 0.000 0.566 161 F N -0.951 119.058 119.950 0.098 0.000 2.594 161 F HA 0.550 5.074 4.527 -0.006 0.000 0.335 161 F C -0.255 175.560 175.800 0.025 0.000 1.058 161 F CA -1.248 56.785 58.000 0.055 0.000 0.981 161 F CB 1.427 40.456 39.000 0.048 0.000 1.289 161 F HN -0.316 nan 8.300 nan 0.000 0.490 162 V N 1.377 121.440 119.914 0.248 0.000 3.012 162 V HA 0.473 4.590 4.120 -0.006 0.000 0.307 162 V C -0.541 175.616 176.094 0.106 0.000 1.166 162 V CA -0.888 61.488 62.300 0.127 0.000 0.974 162 V CB 2.532 34.401 31.823 0.078 0.000 1.040 162 V HN 0.591 nan 8.190 nan 0.000 0.428 163 V N 0.000 119.951 119.914 0.062 0.000 2.409 163 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 163 V CA 0.000 62.320 62.300 0.034 0.000 1.235 163 V CB 0.000 31.833 31.823 0.017 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556