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 1oqe_1_F DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 0.001 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.170 113.387 114.554 0.005 0.000 2.883 2 T HA 0.690 5.040 4.350 -0.000 0.000 0.296 2 T C -1.155 173.554 174.700 0.015 0.000 1.117 2 T CA -0.601 61.505 62.100 0.011 0.000 1.006 2 T CB 2.513 71.392 68.868 0.019 0.000 1.191 2 T HN 0.216 nan 8.240 nan 0.000 0.508 3 Q N 1.480 121.295 119.800 0.025 0.000 2.398 3 Q HA 0.353 4.693 4.340 -0.000 0.000 0.251 3 Q C -1.007 175.037 176.000 0.074 0.000 0.999 3 Q CA -0.867 54.957 55.803 0.035 0.000 0.874 3 Q CB 0.864 29.623 28.738 0.035 0.000 1.215 3 Q HN 0.547 nan 8.270 nan 0.000 0.470 4 D N 1.953 122.397 120.400 0.074 0.000 2.382 4 D HA 0.236 4.876 4.640 -0.000 0.000 0.240 4 D C -0.150 176.238 176.300 0.147 0.000 1.146 4 D CA 0.067 54.131 54.000 0.108 0.000 0.897 4 D CB 0.697 41.558 40.800 0.101 0.000 1.197 4 D HN 0.629 nan 8.370 nan 0.000 0.432 5 C N 0.124 119.512 119.300 0.147 0.000 3.302 5 C HA 0.756 5.216 4.460 -0.000 0.000 0.347 5 C C -1.208 173.726 174.990 -0.093 0.000 1.218 5 C CA -1.181 57.906 59.018 0.115 0.000 1.234 5 C CB -0.001 27.886 27.740 0.245 0.000 1.551 5 C HN 0.656 nan 8.230 nan 0.000 0.501 6 L N 1.431 122.488 121.223 -0.275 0.000 2.470 6 L HA 0.695 5.035 4.340 -0.000 0.000 0.268 6 L C -0.851 175.647 176.870 -0.620 0.000 0.964 6 L CA -0.007 54.523 54.840 -0.515 0.000 0.839 6 L CB 1.845 43.701 42.059 -0.338 0.000 1.276 6 L HN 0.987 nan 8.230 nan 0.000 0.403 7 Q N 3.451 122.755 119.800 -0.827 0.000 2.353 7 Q HA 0.589 4.928 4.340 -0.000 0.000 0.268 7 Q C -1.815 173.975 176.000 -0.350 0.000 1.045 7 Q CA -0.791 54.704 55.803 -0.514 0.000 0.811 7 Q CB 2.087 30.629 28.738 -0.328 0.000 1.305 7 Q HN 0.549 nan 8.270 nan 0.000 0.447 8 L N 3.701 124.732 121.223 -0.321 0.000 2.330 8 L HA 0.619 4.959 4.340 -0.000 0.000 0.271 8 L C -0.701 176.177 176.870 0.013 0.000 1.013 8 L CA -0.512 54.190 54.840 -0.230 0.000 0.816 8 L CB 1.884 43.588 42.059 -0.592 0.000 1.287 8 L HN 0.698 nan 8.230 nan 0.000 0.435 9 I N 0.948 121.692 120.570 0.290 0.000 2.647 9 I HA 0.571 4.741 4.170 -0.000 0.000 0.295 9 I C -0.132 176.349 176.117 0.606 0.000 1.078 9 I CA -0.915 60.660 61.300 0.458 0.000 1.048 9 I CB 2.143 40.311 38.000 0.280 0.000 1.239 9 I HN 0.718 nan 8.210 nan 0.000 0.421 10 A N 3.363 126.493 122.820 0.516 0.000 2.540 10 A HA 0.073 4.393 4.320 -0.000 0.000 0.239 10 A C -0.357 177.294 177.584 0.111 0.000 1.061 10 A CA 0.281 52.416 52.037 0.164 0.000 0.758 10 A CB -0.059 18.950 19.000 0.015 0.000 0.991 10 A HN 0.658 nan 8.150 nan 0.000 0.502 11 D N 1.773 122.189 120.400 0.026 0.000 2.467 11 D HA 0.264 4.904 4.640 -0.000 0.000 0.220 11 D C 1.289 177.582 176.300 -0.012 0.000 1.103 11 D CA 0.350 54.369 54.000 0.031 0.000 0.886 11 D CB 0.456 41.279 40.800 0.038 0.000 1.025 11 D HN 0.417 nan 8.370 nan 0.000 0.514 12 S N 2.542 118.244 115.700 0.002 0.000 2.537 12 S HA -0.122 4.348 4.470 -0.000 0.000 0.240 12 S C 1.006 175.600 174.600 -0.009 0.000 0.981 12 S CA 0.570 58.764 58.200 -0.011 0.000 0.948 12 S CB -0.176 63.026 63.200 0.003 0.000 0.759 12 S HN 0.570 nan 8.310 nan 0.000 0.531 13 E N 1.535 121.734 120.200 -0.002 0.000 2.465 13 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 13 E C 0.213 176.808 176.600 -0.007 0.000 1.053 13 E CA 0.361 56.760 56.400 -0.001 0.000 0.869 13 E CB 0.454 30.159 29.700 0.009 0.000 0.977 13 E HN 0.782 nan 8.360 nan 0.000 0.483 14 T N -1.458 113.085 114.554 -0.018 0.000 2.909 14 T HA 0.463 4.813 4.350 -0.000 0.000 0.299 14 T C -2.965 171.713 174.700 -0.038 0.000 1.073 14 T CA -2.406 59.680 62.100 -0.023 0.000 0.999 14 T CB 2.175 71.031 68.868 -0.020 0.000 1.098 14 T HN -0.305 nan 8.240 nan 0.000 0.477 15 P HA 0.231 nan 4.420 nan 0.000 0.269 15 P C 0.334 177.604 177.300 -0.050 0.000 1.215 15 P CA -0.239 62.839 63.100 -0.036 0.000 0.780 15 P CB 0.188 31.874 31.700 -0.023 0.000 0.898 16 T N -0.245 114.275 114.554 -0.056 0.000 2.926 16 T HA 0.274 4.624 4.350 -0.000 0.000 0.307 16 T C 0.391 175.080 174.700 -0.019 0.000 1.059 16 T CA -0.464 61.596 62.100 -0.066 0.000 1.122 16 T CB -0.173 68.652 68.868 -0.071 0.000 0.972 16 T HN 0.148 nan 8.240 nan 0.000 0.545 17 I N 2.409 122.987 120.570 0.012 0.000 2.352 17 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 17 I C 0.445 176.650 176.117 0.146 0.000 1.036 17 I CA -0.517 60.821 61.300 0.063 0.000 1.336 17 I CB 1.035 39.066 38.000 0.052 0.000 1.407 17 I HN 0.584 nan 8.210 nan 0.000 0.497 18 Q N 6.598 126.460 119.800 0.103 0.000 2.257 18 Q HA 0.484 4.824 4.340 -0.000 0.000 0.255 18 Q C -0.800 175.290 176.000 0.150 0.000 0.920 18 Q CA -0.350 55.529 55.803 0.127 0.000 0.927 18 Q CB 1.440 30.218 28.738 0.066 0.000 1.229 18 Q HN 0.457 nan 8.270 nan 0.000 0.433 19 K N 1.394 121.935 120.400 0.234 0.000 2.606 19 K HA 0.444 4.763 4.320 -0.000 0.000 0.259 19 K C -0.548 176.215 176.600 0.272 0.000 1.001 19 K CA 0.067 56.479 56.287 0.208 0.000 0.881 19 K CB 0.751 33.340 32.500 0.148 0.000 1.288 19 K HN 0.698 nan 8.250 nan 0.000 0.452 20 G N 3.753 112.661 108.800 0.180 0.000 2.386 20 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.295 20 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.295 20 G C 0.295 175.349 174.900 0.257 0.000 0.979 20 G CA 1.477 46.695 45.100 0.195 0.000 1.193 20 G HN 2.043 nan 8.290 nan 0.000 0.508 21 S N -3.540 112.242 115.700 0.137 0.000 3.380 21 S HA -0.284 4.186 4.470 -0.000 0.000 0.300 21 S C 0.274 174.807 174.600 -0.111 0.000 1.255 21 S CA 1.879 60.085 58.200 0.010 0.000 0.963 21 S CB -2.233 60.935 63.200 -0.052 0.000 1.106 21 S HN 1.842 nan 8.310 nan 0.000 0.629 22 Y N 0.547 120.849 120.300 0.003 0.000 2.524 22 Y HA 0.687 5.237 4.550 -0.000 0.000 0.344 22 Y C 0.739 176.559 175.900 -0.133 0.000 1.012 22 Y CA -0.566 57.464 58.100 -0.116 0.000 1.068 22 Y CB 2.257 40.615 38.460 -0.170 0.000 1.249 22 Y HN 0.210 nan 8.280 nan 0.000 0.468 23 T N 3.424 117.896 114.554 -0.137 0.000 2.797 23 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 23 T C -1.284 173.211 174.700 -0.340 0.000 0.991 23 T CA -0.562 61.471 62.100 -0.112 0.000 0.979 23 T CB 0.209 69.024 68.868 -0.088 0.000 0.943 23 T HN 0.224 nan 8.240 nan 0.000 0.444 24 F N 1.650 121.570 119.950 -0.050 0.000 2.467 24 F HA 0.477 5.004 4.527 -0.000 0.000 0.336 24 F C 0.248 175.892 175.800 -0.261 0.000 1.123 24 F CA -1.116 56.813 58.000 -0.118 0.000 0.964 24 F CB 1.290 40.242 39.000 -0.081 0.000 1.136 24 F HN 0.201 nan 8.300 nan 0.000 0.447 25 V N 4.724 124.451 119.914 -0.313 0.000 2.655 25 V HA 0.133 4.252 4.120 -0.000 0.000 0.300 25 V C -2.134 173.454 176.094 -0.843 0.000 1.044 25 V CA -1.399 60.486 62.300 -0.691 0.000 1.095 25 V CB 0.565 31.658 31.823 -1.217 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.182 nan 4.420 nan 0.000 0.280 26 P C -0.944 176.153 177.300 -0.337 0.000 1.300 26 P CA -0.149 62.751 63.100 -0.334 0.000 0.785 26 P CB 0.230 31.825 31.700 -0.174 0.000 0.874 27 W N 4.135 125.462 121.300 0.044 0.000 2.375 27 W HA 0.555 5.215 4.660 -0.000 0.000 0.336 27 W C -0.155 176.388 176.519 0.041 0.000 1.160 27 W CA -0.771 56.607 57.345 0.055 0.000 1.266 27 W CB 0.839 30.348 29.460 0.081 0.000 1.195 27 W HN 0.171 nan 8.180 nan 0.000 0.599 28 L N 3.066 124.516 121.223 0.377 0.000 2.401 28 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 28 L C -1.011 175.961 176.870 0.170 0.000 0.991 28 L CA -1.070 53.895 54.840 0.208 0.000 0.818 28 L CB 1.510 43.666 42.059 0.163 0.000 1.321 28 L HN 0.340 nan 8.230 nan 0.000 0.413 29 L N 2.732 124.014 121.223 0.098 0.000 2.462 29 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 29 L C 1.027 177.935 176.870 0.064 0.000 1.166 29 L CA 1.121 55.986 54.840 0.042 0.000 0.880 29 L CB 1.131 43.203 42.059 0.021 0.000 1.142 29 L HN 0.858 nan 8.230 nan 0.000 0.473 30 S N 4.864 120.587 115.700 0.038 0.000 2.398 30 S HA 0.276 4.746 4.470 -0.000 0.000 0.220 30 S C -0.018 174.710 174.600 0.213 0.000 1.046 30 S CA 0.536 58.808 58.200 0.120 0.000 0.953 30 S CB -0.048 63.229 63.200 0.128 0.000 0.856 30 S HN 0.704 nan 8.310 nan 0.000 0.506 31 F N -0.020 119.937 119.950 0.011 0.000 2.746 31 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 31 F C -1.369 174.431 175.800 -0.000 0.000 1.135 31 F CA -1.170 56.835 58.000 0.008 0.000 0.954 31 F CB 0.978 39.984 39.000 0.010 0.000 1.276 31 F HN -0.040 nan 8.300 nan 0.000 0.440 32 K N 3.214 123.678 120.400 0.107 0.000 2.397 32 K HA 0.641 4.961 4.320 -0.000 0.000 0.253 32 K C -1.695 175.029 176.600 0.206 0.000 0.932 32 K CA -0.876 55.408 56.287 -0.005 0.000 0.795 32 K CB 2.136 34.623 32.500 -0.022 0.000 1.159 32 K HN 1.017 nan 8.250 nan 0.000 0.424 33 R N 2.994 123.611 120.500 0.195 0.000 2.502 33 R HA 0.460 4.800 4.340 -0.000 0.000 0.300 33 R C -0.499 175.874 176.300 0.122 0.000 0.984 33 R CA 0.347 56.573 56.100 0.209 0.000 0.882 33 R CB 1.391 31.885 30.300 0.324 0.000 1.180 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.566 110.417 108.800 0.085 0.000 2.587 34 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 34 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 34 G C 0.132 175.062 174.900 0.050 0.000 1.327 34 G CA -0.000 45.138 45.100 0.064 0.000 0.898 34 G HN 0.795 nan 8.290 nan 0.000 0.551 35 S N -1.598 114.131 115.700 0.047 0.000 2.589 35 S HA 0.557 5.027 4.470 -0.000 0.000 0.235 35 S C 2.316 176.943 174.600 0.045 0.000 1.051 35 S CA 1.262 59.484 58.200 0.037 0.000 0.978 35 S CB 0.552 63.771 63.200 0.031 0.000 0.929 35 S HN 2.194 nan 8.310 nan 0.000 0.523 36 A N 1.559 124.425 122.820 0.076 0.000 2.024 36 A HA 0.318 4.638 4.320 -0.000 0.000 0.220 36 A C 0.779 178.418 177.584 0.091 0.000 1.164 36 A CA 0.810 52.922 52.037 0.126 0.000 0.643 36 A CB -0.472 18.659 19.000 0.218 0.000 0.806 36 A HN 0.581 nan 8.150 nan 0.000 0.451 37 L N -0.977 120.268 121.223 0.038 0.000 2.381 37 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 37 L C -0.534 176.292 176.870 -0.073 0.000 0.997 37 L CA -0.506 54.303 54.840 -0.051 0.000 0.818 37 L CB 2.187 44.196 42.059 -0.083 0.000 1.310 37 L HN 0.177 nan 8.230 nan 0.000 0.416 38 E N 0.844 120.985 120.200 -0.099 0.000 2.393 38 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 38 E C -1.473 175.063 176.600 -0.106 0.000 0.918 38 E CA -0.867 55.482 56.400 -0.085 0.000 0.773 38 E CB 2.841 32.508 29.700 -0.057 0.000 1.275 38 E HN 0.614 nan 8.360 nan 0.000 0.451 39 E N 1.762 121.911 120.200 -0.085 0.000 2.231 39 E HA 0.457 4.807 4.350 -0.000 0.000 0.277 39 E C -0.750 175.826 176.600 -0.040 0.000 0.999 39 E CA -0.831 55.525 56.400 -0.073 0.000 0.827 39 E CB 1.923 31.590 29.700 -0.055 0.000 1.101 39 E HN 0.159 nan 8.360 nan 0.000 0.393 40 K N 2.893 123.276 120.400 -0.028 0.000 2.656 40 K HA 0.074 4.394 4.320 -0.000 0.000 0.253 40 K C -1.109 175.488 176.600 -0.005 0.000 1.002 40 K CA -0.404 55.872 56.287 -0.020 0.000 0.880 40 K CB 0.983 33.462 32.500 -0.035 0.000 1.232 40 K HN 0.751 nan 8.250 nan 0.000 0.456 41 E N 3.288 123.489 120.200 0.001 0.000 2.228 41 E HA -0.356 3.994 4.350 -0.000 0.000 0.213 41 E C -0.300 176.314 176.600 0.024 0.000 1.282 41 E CA 0.880 57.279 56.400 -0.001 0.000 0.707 41 E CB -1.305 28.378 29.700 -0.028 0.000 1.150 41 E HN 0.955 nan 8.360 nan 0.000 0.362 42 N N -0.859 117.890 118.700 0.082 0.000 2.800 42 N HA -0.222 4.517 4.740 -0.000 0.000 0.250 42 N C -0.533 175.130 175.510 0.255 0.000 1.078 42 N CA 1.758 54.927 53.050 0.198 0.000 0.804 42 N CB -0.119 38.451 38.487 0.139 0.000 1.135 42 N HN 0.358 nan 8.380 nan 0.000 0.565 43 K N 0.043 120.517 120.400 0.124 0.000 2.378 43 K HA 0.621 4.941 4.320 -0.000 0.000 0.244 43 K C -0.364 176.237 176.600 0.000 0.000 1.039 43 K CA -0.690 55.662 56.287 0.108 0.000 0.863 43 K CB 1.518 34.047 32.500 0.048 0.000 1.326 43 K HN 0.007 nan 8.250 nan 0.000 0.460 44 I N 2.581 123.118 120.570 -0.055 0.000 2.330 44 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 44 I C -0.953 175.064 176.117 -0.168 0.000 1.001 44 I CA -0.893 60.294 61.300 -0.187 0.000 1.193 44 I CB 1.168 38.943 38.000 -0.375 0.000 1.345 44 I HN 0.255 nan 8.210 nan 0.000 0.461 45 L N 8.610 129.743 121.223 -0.150 0.000 2.289 45 L HA 0.453 4.793 4.340 -0.000 0.000 0.285 45 L C -0.421 176.348 176.870 -0.169 0.000 1.049 45 L CA -0.197 54.560 54.840 -0.138 0.000 0.804 45 L CB 1.488 43.490 42.059 -0.094 0.000 1.195 45 L HN 0.274 nan 8.230 nan 0.000 0.428 46 V N 6.523 126.319 119.914 -0.197 0.000 2.461 46 V HA 0.336 4.456 4.120 -0.000 0.000 0.275 46 V C 0.729 176.762 176.094 -0.101 0.000 1.047 46 V CA -0.476 61.694 62.300 -0.216 0.000 0.955 46 V CB 0.930 32.562 31.823 -0.318 0.000 0.988 46 V HN 0.778 nan 8.190 nan 0.000 0.471 47 K N 2.736 123.113 120.400 -0.037 0.000 2.360 47 K HA 0.341 4.661 4.320 -0.000 0.000 0.196 47 K C 0.143 176.763 176.600 0.034 0.000 1.049 47 K CA 0.202 56.486 56.287 -0.005 0.000 1.049 47 K CB 0.959 33.460 32.500 0.002 0.000 0.881 47 K HN 0.698 nan 8.250 nan 0.000 0.542 48 E N 1.071 121.326 120.200 0.092 0.000 2.278 48 E HA 0.105 4.455 4.350 -0.000 0.000 0.272 48 E C -0.888 175.832 176.600 0.200 0.000 0.890 48 E CA -0.426 56.046 56.400 0.121 0.000 0.770 48 E CB 2.081 31.855 29.700 0.123 0.000 1.212 48 E HN 0.028 nan 8.360 nan 0.000 0.415 49 T N 0.369 114.997 114.554 0.124 0.000 2.898 49 T HA 0.694 5.043 4.350 -0.000 0.000 0.301 49 T C 0.563 175.340 174.700 0.128 0.000 1.049 49 T CA 0.444 62.627 62.100 0.139 0.000 1.095 49 T CB 1.183 70.082 68.868 0.052 0.000 0.976 49 T HN 0.682 nan 8.240 nan 0.000 0.539 50 G N 1.095 109.973 108.800 0.130 0.000 2.367 50 G HA2 0.336 4.296 3.960 -0.000 0.000 0.272 50 G HA3 0.336 4.296 3.960 -0.000 0.000 0.272 50 G C -2.072 172.706 174.900 -0.204 0.000 1.271 50 G CA -1.045 44.011 45.100 -0.073 0.000 0.893 50 G HN 0.714 nan 8.290 nan 0.000 0.485 51 Y N -0.053 120.142 120.300 -0.174 0.000 2.328 51 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 51 Y C -0.260 175.499 175.900 -0.236 0.000 1.008 51 Y CA -0.187 57.886 58.100 -0.044 0.000 1.129 51 Y CB 1.494 39.952 38.460 -0.004 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 3.015 123.089 119.950 0.206 0.000 2.546 52 F HA 0.393 4.920 4.527 -0.000 0.000 0.320 52 F C -0.761 175.200 175.800 0.269 0.000 1.076 52 F CA -1.395 56.721 58.000 0.194 0.000 0.928 52 F CB 1.280 40.334 39.000 0.090 0.000 1.189 52 F HN 0.278 nan 8.300 nan 0.000 0.465 53 F N 4.325 124.462 119.950 0.311 0.000 2.405 53 F HA 0.695 5.222 4.527 -0.000 0.000 0.355 53 F C -0.868 175.098 175.800 0.276 0.000 1.121 53 F CA -1.026 57.124 58.000 0.251 0.000 1.112 53 F CB 0.290 39.411 39.000 0.202 0.000 1.126 53 F HN 0.254 nan 8.300 nan 0.000 0.481 54 I N 7.962 128.340 120.570 -0.320 0.000 2.474 54 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 54 I C -1.175 174.662 176.117 -0.466 0.000 1.005 54 I CA -1.013 60.120 61.300 -0.279 0.000 1.113 54 I CB 1.597 39.615 38.000 0.031 0.000 1.289 54 I HN 0.628 nan 8.210 nan 0.000 0.436 55 Y N 3.166 123.253 120.300 -0.354 0.000 2.615 55 Y HA 0.966 5.516 4.550 -0.000 0.000 0.341 55 Y C -0.445 175.433 175.900 -0.036 0.000 1.089 55 Y CA -1.264 56.637 58.100 -0.331 0.000 1.049 55 Y CB 1.868 40.177 38.460 -0.252 0.000 1.296 55 Y HN 0.623 nan 8.280 nan 0.000 0.470 56 G N 1.001 109.768 108.800 -0.054 0.000 2.702 56 G HA2 0.489 4.449 3.960 -0.000 0.000 0.296 56 G HA3 0.489 4.449 3.960 -0.000 0.000 0.296 56 G C -2.605 172.203 174.900 -0.153 0.000 1.463 56 G CA -0.962 44.141 45.100 0.004 0.000 0.890 56 G HN 0.877 nan 8.290 nan 0.000 0.534 57 Q N 0.110 119.672 119.800 -0.396 0.000 2.345 57 Q HA 0.723 5.063 4.340 -0.000 0.000 0.275 57 Q C -1.832 173.866 176.000 -0.504 0.000 1.063 57 Q CA -0.740 54.817 55.803 -0.411 0.000 0.819 57 Q CB 3.015 31.386 28.738 -0.611 0.000 1.356 57 Q HN 0.549 nan 8.270 nan 0.000 0.418 58 V N 3.446 123.136 119.914 -0.374 0.000 2.841 58 V HA 0.423 4.543 4.120 -0.000 0.000 0.310 58 V C -0.881 174.933 176.094 -0.468 0.000 1.090 58 V CA -0.831 61.155 62.300 -0.523 0.000 0.930 58 V CB 2.045 33.372 31.823 -0.827 0.000 1.014 58 V HN 0.805 nan 8.190 nan 0.000 0.425 59 L N 4.679 125.643 121.223 -0.432 0.000 2.262 59 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 59 L C -1.315 175.326 176.870 -0.383 0.000 1.035 59 L CA -0.389 54.295 54.840 -0.261 0.000 0.820 59 L CB 0.641 42.633 42.059 -0.111 0.000 1.204 59 L HN 0.645 nan 8.230 nan 0.000 0.424 60 Y N 2.175 122.468 120.300 -0.011 0.000 2.313 60 Y HA 0.230 4.780 4.550 -0.000 0.000 0.332 60 Y C 1.232 177.123 175.900 -0.016 0.000 1.071 60 Y CA -0.425 57.662 58.100 -0.022 0.000 1.169 60 Y CB 1.594 40.040 38.460 -0.023 0.000 1.192 60 Y HN 0.560 nan 8.280 nan 0.000 0.487 61 T N -2.029 112.585 114.554 0.101 0.000 3.442 61 T HA 0.146 4.496 4.350 -0.000 0.000 0.295 61 T C -0.724 174.010 174.700 0.057 0.000 1.007 61 T CA -0.594 61.541 62.100 0.059 0.000 0.962 61 T CB -0.192 68.689 68.868 0.021 0.000 1.187 61 T HN 0.490 nan 8.240 nan 0.000 0.490 62 D N 2.189 122.640 120.400 0.084 0.000 2.192 62 D HA 0.241 4.881 4.640 -0.000 0.000 0.246 62 D C 0.603 176.921 176.300 0.029 0.000 1.042 62 D CA -0.622 53.409 54.000 0.051 0.000 0.847 62 D CB 1.914 42.752 40.800 0.063 0.000 1.186 62 D HN 0.447 nan 8.370 nan 0.000 0.461 63 K N 1.223 121.636 120.400 0.022 0.000 2.520 63 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 63 K C 0.326 176.945 176.600 0.032 0.000 1.035 63 K CA -0.243 56.058 56.287 0.024 0.000 1.188 63 K CB -0.207 32.310 32.500 0.028 0.000 0.894 63 K HN 0.070 nan 8.250 nan 0.000 0.497 64 T N 2.075 116.634 114.554 0.008 0.000 3.650 64 T HA -0.108 4.242 4.350 -0.000 0.000 0.254 64 T C 0.112 174.851 174.700 0.064 0.000 1.130 64 T CA 0.709 62.828 62.100 0.031 0.000 0.984 64 T CB -1.226 67.623 68.868 -0.031 0.000 1.039 64 T HN 0.700 nan 8.240 nan 0.000 0.586 65 Y N -1.419 118.856 120.300 -0.042 0.000 3.049 65 Y HA -0.405 4.145 4.550 -0.000 0.000 0.478 65 Y C -0.084 175.779 175.900 -0.062 0.000 1.177 65 Y CA 0.797 58.871 58.100 -0.044 0.000 2.663 65 Y CB -1.688 36.748 38.460 -0.040 0.000 0.854 65 Y HN 0.455 nan 8.280 nan 0.000 0.525 66 A N 1.725 123.968 122.820 -0.962 0.000 2.456 66 A HA 0.751 5.071 4.320 -0.000 0.000 0.288 66 A C -0.627 176.584 177.584 -0.622 0.000 1.042 66 A CA -0.326 51.197 52.037 -0.857 0.000 0.738 66 A CB 1.129 19.388 19.000 -1.236 0.000 1.266 66 A HN 0.336 nan 8.150 nan 0.000 0.407 67 M N 1.001 120.282 119.600 -0.531 0.000 2.690 67 M HA 0.882 5.362 4.480 -0.000 0.000 0.302 67 M C 0.332 176.168 176.300 -0.774 0.000 1.234 67 M CA -0.179 54.713 55.300 -0.679 0.000 0.853 67 M CB 1.862 33.938 32.600 -0.873 0.000 1.748 67 M HN 1.559 nan 8.290 nan 0.000 0.469 68 G N 0.326 108.635 108.800 -0.818 0.000 2.313 68 G HA2 0.480 4.440 3.960 -0.000 0.000 0.296 68 G HA3 0.480 4.440 3.960 -0.000 0.000 0.296 68 G C -1.865 173.022 174.900 -0.023 0.000 1.356 68 G CA -0.777 44.072 45.100 -0.419 0.000 0.833 68 G HN 1.047 nan 8.290 nan 0.000 0.552 69 H N -1.569 117.508 119.070 0.011 0.000 2.949 69 H HA 0.804 5.360 4.556 -0.000 0.000 0.356 69 H C -1.378 173.944 175.328 -0.010 0.000 1.212 69 H CA -1.077 54.982 56.048 0.019 0.000 1.136 69 H CB 1.589 31.384 29.762 0.055 0.000 1.869 69 H HN 0.595 nan 8.280 nan 0.000 0.556 70 L N 1.452 122.721 121.223 0.078 0.000 2.365 70 L HA 0.511 4.850 4.340 -0.000 0.000 0.273 70 L C -0.279 176.613 176.870 0.036 0.000 1.000 70 L CA -0.910 53.942 54.840 0.020 0.000 0.819 70 L CB 2.384 44.455 42.059 0.019 0.000 1.284 70 L HN 0.427 nan 8.230 nan 0.000 0.418 71 I N 2.672 123.271 120.570 0.048 0.000 2.312 71 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 71 I C -0.316 175.808 176.117 0.012 0.000 1.008 71 I CA -0.216 61.124 61.300 0.067 0.000 1.226 71 I CB 1.391 39.533 38.000 0.237 0.000 1.371 71 I HN 0.647 nan 8.210 nan 0.000 0.468 72 Q N 6.022 125.831 119.800 0.015 0.000 2.351 72 Q HA 0.583 4.923 4.340 -0.000 0.000 0.273 72 Q C -0.630 175.364 176.000 -0.010 0.000 1.077 72 Q CA -1.007 54.785 55.803 -0.018 0.000 0.843 72 Q CB 3.117 31.845 28.738 -0.016 0.000 1.367 72 Q HN 0.482 nan 8.270 nan 0.000 0.449 73 R N 1.359 121.830 120.500 -0.048 0.000 2.437 73 R HA 0.325 4.665 4.340 -0.000 0.000 0.310 73 R C -1.144 175.126 176.300 -0.051 0.000 0.955 73 R CA -0.525 55.542 56.100 -0.055 0.000 0.851 73 R CB 0.975 31.229 30.300 -0.078 0.000 1.161 73 R HN 0.477 nan 8.270 nan 0.000 0.446 74 K N 4.155 124.524 120.400 -0.052 0.000 2.292 74 K HA 0.200 4.520 4.320 -0.000 0.000 0.270 74 K C -0.581 175.983 176.600 -0.060 0.000 1.062 74 K CA -0.413 55.843 56.287 -0.051 0.000 0.916 74 K CB 1.441 33.909 32.500 -0.052 0.000 1.166 74 K HN 0.375 nan 8.250 nan 0.000 0.458 75 K N 1.766 122.138 120.400 -0.046 0.000 2.412 75 K HA -0.001 4.319 4.320 -0.000 0.000 0.281 75 K C 1.204 177.771 176.600 -0.055 0.000 1.027 75 K CA -0.307 55.955 56.287 -0.043 0.000 0.989 75 K CB 0.885 33.386 32.500 0.002 0.000 0.935 75 K HN 0.284 nan 8.250 nan 0.000 0.475 76 V N 1.266 121.114 119.914 -0.109 0.000 2.488 76 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 76 V C 0.635 176.734 176.094 0.009 0.000 1.046 76 V CA 0.915 63.141 62.300 -0.122 0.000 1.053 76 V CB -0.787 30.856 31.823 -0.299 0.000 0.679 76 V HN 0.677 nan 8.190 nan 0.000 0.458 77 H N -0.483 118.555 119.070 -0.054 0.000 2.481 77 H HA 0.698 5.254 4.556 -0.000 0.000 0.333 77 H C -1.130 174.119 175.328 -0.131 0.000 1.066 77 H CA -0.798 55.175 56.048 -0.126 0.000 1.209 77 H CB 2.099 31.838 29.762 -0.039 0.000 1.445 77 H HN 0.087 nan 8.280 nan 0.000 0.488 78 V N 4.206 124.008 119.914 -0.187 0.000 2.735 78 V HA 0.349 4.469 4.120 -0.000 0.000 0.310 78 V C -0.830 175.029 176.094 -0.392 0.000 1.061 78 V CA -0.850 61.372 62.300 -0.129 0.000 0.913 78 V CB 1.515 33.297 31.823 -0.069 0.000 1.005 78 V HN 0.533 nan 8.190 nan 0.000 0.428 79 F N 1.481 121.438 119.950 0.013 0.000 2.546 79 F HA 0.780 5.307 4.527 -0.000 0.000 0.320 79 F C 1.201 177.001 175.800 0.000 0.000 1.076 79 F CA 0.426 58.427 58.000 0.002 0.000 0.928 79 F CB 1.807 40.809 39.000 0.002 0.000 1.189 79 F HN 0.836 nan 8.300 nan 0.000 0.465 80 G N 2.220 111.119 108.800 0.165 0.000 2.702 80 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.342 80 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.342 80 G C 0.567 175.502 174.900 0.059 0.000 1.258 80 G CA 0.985 46.142 45.100 0.095 0.000 0.990 80 G HN 0.886 nan 8.290 nan 0.000 0.548 81 D N 1.697 122.130 120.400 0.056 0.000 2.427 81 D HA 0.217 4.857 4.640 -0.000 0.000 0.224 81 D C 0.630 176.954 176.300 0.040 0.000 1.157 81 D CA 0.314 54.336 54.000 0.037 0.000 0.828 81 D CB -0.308 40.509 40.800 0.028 0.000 0.974 81 D HN 0.698 nan 8.370 nan 0.000 0.498 82 E N 0.002 120.238 120.200 0.060 0.000 2.422 82 E HA 0.166 4.516 4.350 -0.000 0.000 0.260 82 E C -0.398 176.222 176.600 0.035 0.000 1.108 82 E CA -0.498 55.937 56.400 0.058 0.000 0.943 82 E CB 0.918 30.678 29.700 0.099 0.000 0.961 82 E HN 0.087 nan 8.360 nan 0.000 0.443 83 L N 1.560 122.798 121.223 0.025 0.000 2.312 83 L HA 0.044 4.384 4.340 -0.000 0.000 0.281 83 L C 1.258 178.133 176.870 0.008 0.000 1.070 83 L CA 0.484 55.331 54.840 0.010 0.000 0.805 83 L CB 1.515 43.577 42.059 0.004 0.000 1.174 83 L HN 0.593 nan 8.230 nan 0.000 0.434 84 S N 2.434 118.133 115.700 -0.003 0.000 2.527 84 S HA 0.123 4.593 4.470 -0.000 0.000 0.222 84 S C 0.472 175.060 174.600 -0.020 0.000 0.985 84 S CA 0.007 58.202 58.200 -0.009 0.000 0.921 84 S CB 0.125 63.314 63.200 -0.018 0.000 0.772 84 S HN 0.372 nan 8.310 nan 0.000 0.529 85 L N 3.001 124.210 121.223 -0.022 0.000 2.294 85 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 85 L C -1.370 175.480 176.870 -0.033 0.000 1.015 85 L CA -0.457 54.363 54.840 -0.032 0.000 0.831 85 L CB 1.414 43.450 42.059 -0.038 0.000 1.217 85 L HN 0.052 nan 8.230 nan 0.000 0.420 86 V N 3.736 123.623 119.914 -0.044 0.000 2.459 86 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 86 V C 0.470 176.514 176.094 -0.083 0.000 1.029 86 V CA -0.582 61.684 62.300 -0.058 0.000 0.874 86 V CB 1.994 33.779 31.823 -0.064 0.000 0.985 86 V HN 0.822 nan 8.190 nan 0.000 0.438 87 T N 5.253 119.755 114.554 -0.086 0.000 2.738 87 T HA 0.344 4.694 4.350 -0.000 0.000 0.298 87 T C 0.849 175.430 174.700 -0.199 0.000 0.962 87 T CA -0.488 61.548 62.100 -0.107 0.000 0.972 87 T CB 0.504 69.337 68.868 -0.058 0.000 0.928 87 T HN 0.278 nan 8.240 nan 0.000 0.474 88 L N 4.530 125.547 121.223 -0.343 0.000 1.988 88 L HA 0.377 4.716 4.340 -0.000 0.000 0.207 88 L C 0.379 176.668 176.870 -0.969 0.000 1.071 88 L CA 1.517 55.891 54.840 -0.778 0.000 0.744 88 L CB -0.785 40.615 42.059 -1.099 0.000 0.893 88 L HN 0.728 nan 8.230 nan 0.000 0.433 89 F N -1.181 118.760 119.950 -0.015 0.000 2.565 89 F HA 0.593 5.120 4.527 -0.000 0.000 0.313 89 F C 0.212 175.970 175.800 -0.070 0.000 1.091 89 F CA -1.058 56.920 58.000 -0.036 0.000 0.915 89 F CB 1.466 40.441 39.000 -0.042 0.000 1.208 89 F HN -0.105 nan 8.300 nan 0.000 0.453 90 R N 1.328 121.871 120.500 0.071 0.000 2.740 90 R HA 0.917 5.257 4.340 -0.000 0.000 0.273 90 R C -1.686 174.553 176.300 -0.103 0.000 0.998 90 R CA -0.695 55.371 56.100 -0.056 0.000 0.900 90 R CB 1.815 32.084 30.300 -0.052 0.000 1.223 90 R HN 0.956 nan 8.270 nan 0.000 0.466 91 c N 0.976 119.439 118.600 -0.229 0.000 3.080 91 c HA 0.867 5.437 4.570 -0.000 0.000 0.307 91 c C -0.580 173.389 174.090 -0.201 0.000 1.311 91 c CA -0.927 55.289 56.329 -0.189 0.000 1.533 91 c CB 0.753 43.156 42.510 -0.178 0.000 1.970 91 c HN 0.884 nan 8.230 nan 0.000 0.467 92 I N 1.273 121.755 120.570 -0.147 0.000 2.686 92 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 92 I C -1.129 174.904 176.117 -0.139 0.000 1.114 92 I CA -0.372 60.820 61.300 -0.179 0.000 1.038 92 I CB 2.094 40.000 38.000 -0.157 0.000 1.238 92 I HN 0.612 nan 8.210 nan 0.000 0.420 93 Q N 4.015 123.701 119.800 -0.191 0.000 2.285 93 Q HA 0.426 4.766 4.340 -0.000 0.000 0.269 93 Q C -1.173 174.733 176.000 -0.157 0.000 1.030 93 Q CA -0.756 54.974 55.803 -0.122 0.000 0.788 93 Q CB 2.773 31.468 28.738 -0.070 0.000 1.266 93 Q HN 0.500 nan 8.270 nan 0.000 0.438 94 N N 2.304 120.950 118.700 -0.091 0.000 2.518 94 N HA 0.278 5.018 4.740 -0.000 0.000 0.266 94 N C -0.291 175.187 175.510 -0.054 0.000 1.196 94 N CA 0.167 53.172 53.050 -0.075 0.000 0.947 94 N CB 0.687 39.172 38.487 -0.004 0.000 1.098 94 N HN 0.385 nan 8.380 nan 0.000 0.450 95 M N 2.020 121.591 119.600 -0.049 0.000 2.436 95 M HA 0.494 4.974 4.480 -0.000 0.000 0.331 95 M C -2.163 174.150 176.300 0.022 0.000 1.135 95 M CA -2.287 53.003 55.300 -0.015 0.000 0.987 95 M CB 0.799 33.379 32.600 -0.034 0.000 1.687 95 M HN 0.190 nan 8.290 nan 0.000 0.445 96 P HA 0.345 nan 4.420 nan 0.000 0.278 96 P C 0.220 177.538 177.300 0.031 0.000 1.258 96 P CA -0.351 62.767 63.100 0.029 0.000 0.811 96 P CB 1.142 32.858 31.700 0.026 0.000 1.063 97 E N -0.415 119.803 120.200 0.029 0.000 2.170 97 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 97 E C 1.390 178.003 176.600 0.022 0.000 0.981 97 E CA 1.439 57.855 56.400 0.026 0.000 0.830 97 E CB -0.225 29.489 29.700 0.022 0.000 0.775 97 E HN 0.627 nan 8.360 nan 0.000 0.470 98 T N -1.243 113.323 114.554 0.020 0.000 2.673 98 T HA -0.001 4.348 4.350 -0.000 0.000 0.248 98 T C 0.955 175.667 174.700 0.019 0.000 1.080 98 T CA 0.486 62.597 62.100 0.018 0.000 1.203 98 T CB -0.186 68.691 68.868 0.016 0.000 0.893 98 T HN 0.046 nan 8.240 nan 0.000 0.404 99 L N 2.758 123.994 121.223 0.021 0.000 2.502 99 L HA 0.423 4.763 4.340 -0.000 0.000 0.247 99 L C -2.712 174.174 176.870 0.027 0.000 1.180 99 L CA -2.192 52.661 54.840 0.022 0.000 0.956 99 L CB 1.147 43.218 42.059 0.020 0.000 1.282 99 L HN 0.156 nan 8.230 nan 0.000 0.470 100 P HA -0.017 nan 4.420 nan 0.000 0.258 100 P C -0.631 176.698 177.300 0.047 0.000 1.187 100 P CA 0.488 63.612 63.100 0.040 0.000 0.767 100 P CB 0.225 31.949 31.700 0.041 0.000 0.770 101 N N 3.164 121.897 118.700 0.054 0.000 2.824 101 N HA 0.148 4.888 4.740 -0.000 0.000 0.224 101 N C -1.315 174.237 175.510 0.071 0.000 1.418 101 N CA -0.316 52.768 53.050 0.057 0.000 0.743 101 N CB 0.520 39.032 38.487 0.041 0.000 1.395 101 N HN 0.284 nan 8.380 nan 0.000 0.548 102 N N 0.773 119.537 118.700 0.107 0.000 2.352 102 N HA 0.303 5.043 4.740 -0.000 0.000 0.291 102 N C -0.651 174.972 175.510 0.188 0.000 1.040 102 N CA -0.300 52.826 53.050 0.127 0.000 0.864 102 N CB 2.131 40.686 38.487 0.113 0.000 1.440 102 N HN 0.299 nan 8.380 nan 0.000 0.483 103 S N -0.053 115.736 115.700 0.149 0.000 2.509 103 S HA 0.596 5.066 4.470 -0.000 0.000 0.297 103 S C -0.223 174.502 174.600 0.208 0.000 1.118 103 S CA -0.744 57.545 58.200 0.150 0.000 1.074 103 S CB 1.508 64.760 63.200 0.086 0.000 1.038 103 S HN 0.585 nan 8.310 nan 0.000 0.498 104 c N 4.228 122.999 118.600 0.286 0.000 2.396 104 c HA 0.730 5.300 4.570 -0.000 0.000 0.321 104 c C -1.041 173.244 174.090 0.324 0.000 1.233 104 c CA -0.708 55.788 56.329 0.278 0.000 1.440 104 c CB -0.160 42.492 42.510 0.237 0.000 2.110 104 c HN 0.987 nan 8.230 nan 0.000 0.473 105 Y N 4.474 124.857 120.300 0.139 0.000 2.409 105 Y HA 0.688 5.238 4.550 -0.000 0.000 0.339 105 Y C -0.076 175.891 175.900 0.112 0.000 1.033 105 Y CA 0.142 58.326 58.100 0.139 0.000 1.094 105 Y CB 1.557 40.099 38.460 0.136 0.000 1.210 105 Y HN 0.781 nan 8.280 nan 0.000 0.456 106 S N 3.771 119.216 115.700 -0.424 0.000 2.541 106 S HA 0.918 5.388 4.470 -0.000 0.000 0.271 106 S C -1.702 172.574 174.600 -0.541 0.000 1.133 106 S CA -0.019 58.009 58.200 -0.287 0.000 0.876 106 S CB 1.173 64.292 63.200 -0.135 0.000 1.105 106 S HN 1.236 nan 8.310 nan 0.000 0.470 107 A N 1.780 124.340 122.820 -0.433 0.000 2.612 107 A HA 0.990 5.309 4.320 -0.000 0.000 0.293 107 A C -0.143 176.918 177.584 -0.871 0.000 1.075 107 A CA -0.147 51.512 52.037 -0.630 0.000 0.680 107 A CB 1.053 19.825 19.000 -0.380 0.000 1.279 107 A HN 1.685 nan 8.150 nan 0.000 0.411 108 G N -0.718 107.359 108.800 -1.203 0.000 2.488 108 G HA2 0.578 4.538 3.960 -0.000 0.000 0.301 108 G HA3 0.578 4.538 3.960 -0.000 0.000 0.301 108 G C -1.667 173.132 174.900 -0.170 0.000 1.339 108 G CA -0.521 44.059 45.100 -0.867 0.000 0.803 108 G HN 0.826 nan 8.290 nan 0.000 0.482 109 I N 0.439 121.174 120.570 0.275 0.000 2.493 109 I HA 0.731 4.901 4.170 -0.000 0.000 0.298 109 I C 0.299 176.702 176.117 0.476 0.000 0.998 109 I CA -0.806 60.738 61.300 0.406 0.000 1.137 109 I CB 2.037 40.255 38.000 0.364 0.000 1.310 109 I HN 0.818 nan 8.210 nan 0.000 0.445 110 A N 4.742 127.812 122.820 0.417 0.000 2.594 110 A HA 0.583 4.903 4.320 -0.000 0.000 0.295 110 A C -1.194 176.506 177.584 0.193 0.000 1.071 110 A CA -0.769 51.439 52.037 0.284 0.000 0.685 110 A CB 1.782 20.892 19.000 0.183 0.000 1.285 110 A HN 0.690 nan 8.150 nan 0.000 0.405 111 K N 1.614 122.015 120.400 0.002 0.000 2.227 111 K HA 0.703 5.023 4.320 -0.000 0.000 0.280 111 K C -1.268 175.283 176.600 -0.080 0.000 1.041 111 K CA -0.208 55.916 56.287 -0.270 0.000 0.905 111 K CB 0.382 32.580 32.500 -0.503 0.000 1.068 111 K HN 0.606 nan 8.250 nan 0.000 0.470 112 L N 2.964 124.193 121.223 0.010 0.000 2.333 112 L HA 0.508 4.848 4.340 -0.000 0.000 0.263 112 L C -0.345 176.520 176.870 -0.008 0.000 1.014 112 L CA -1.032 53.786 54.840 -0.036 0.000 0.820 112 L CB 2.191 44.131 42.059 -0.199 0.000 1.352 112 L HN 0.701 nan 8.230 nan 0.000 0.421 113 E N 0.223 120.382 120.200 -0.069 0.000 2.263 113 E HA 0.314 4.664 4.350 -0.000 0.000 0.264 113 E C -1.160 175.380 176.600 -0.100 0.000 0.923 113 E CA -0.958 55.403 56.400 -0.065 0.000 0.802 113 E CB 2.009 31.644 29.700 -0.108 0.000 1.228 113 E HN 0.449 nan 8.360 nan 0.000 0.417 114 E N 0.143 120.300 120.200 -0.071 0.000 2.652 114 E HA -0.016 4.334 4.350 -0.000 0.000 0.255 114 E C 0.629 177.149 176.600 -0.133 0.000 0.952 114 E CA 1.261 57.617 56.400 -0.074 0.000 0.947 114 E CB 0.254 29.929 29.700 -0.041 0.000 0.912 114 E HN 0.850 nan 8.360 nan 0.000 0.489 115 G N 3.782 112.511 108.800 -0.118 0.000 2.232 115 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 115 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 115 G C 0.033 174.851 174.900 -0.136 0.000 0.996 115 G CA -0.043 44.982 45.100 -0.125 0.000 0.626 115 G HN 0.567 nan 8.290 nan 0.000 0.509 116 D N 1.617 121.924 120.400 -0.155 0.000 2.382 116 D HA 0.520 5.160 4.640 -0.000 0.000 0.240 116 D C 0.614 176.827 176.300 -0.144 0.000 1.146 116 D CA 0.514 54.425 54.000 -0.147 0.000 0.897 116 D CB 0.708 41.411 40.800 -0.161 0.000 1.197 116 D HN 0.579 nan 8.370 nan 0.000 0.432 117 E N 0.437 120.568 120.200 -0.115 0.000 2.288 117 E HA 0.531 4.881 4.350 -0.000 0.000 0.268 117 E C -0.649 175.909 176.600 -0.070 0.000 0.885 117 E CA -0.749 55.592 56.400 -0.098 0.000 0.767 117 E CB 2.068 31.728 29.700 -0.067 0.000 1.220 117 E HN 0.197 nan 8.360 nan 0.000 0.427 118 L N 2.286 123.481 121.223 -0.047 0.000 2.346 118 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 118 L C -0.386 176.617 176.870 0.221 0.000 1.007 118 L CA -0.639 54.235 54.840 0.057 0.000 0.818 118 L CB 1.631 43.688 42.059 -0.004 0.000 1.284 118 L HN 0.560 nan 8.230 nan 0.000 0.424 119 Q N 2.522 122.473 119.800 0.251 0.000 2.462 119 Q HA 0.562 4.902 4.340 -0.000 0.000 0.285 119 Q C -1.881 174.081 176.000 -0.063 0.000 1.035 119 Q CA -0.967 54.963 55.803 0.211 0.000 0.799 119 Q CB 2.769 31.619 28.738 0.187 0.000 1.452 119 Q HN 0.386 nan 8.270 nan 0.000 0.404 120 L N 1.832 122.905 121.223 -0.249 0.000 2.298 120 L HA 0.853 5.193 4.340 -0.000 0.000 0.284 120 L C -1.426 175.392 176.870 -0.086 0.000 1.013 120 L CA -0.106 54.517 54.840 -0.362 0.000 0.824 120 L CB 0.717 42.391 42.059 -0.642 0.000 1.221 120 L HN 0.933 nan 8.230 nan 0.000 0.418 121 A N 6.179 128.929 122.820 -0.116 0.000 2.374 121 A HA 0.817 5.137 4.320 -0.000 0.000 0.317 121 A C -0.825 176.679 177.584 -0.133 0.000 1.094 121 A CA -0.560 51.285 52.037 -0.321 0.000 0.765 121 A CB 1.195 20.000 19.000 -0.325 0.000 1.268 121 A HN 0.657 nan 8.150 nan 0.000 0.438 122 I N 2.434 122.880 120.570 -0.207 0.000 2.382 122 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 122 I C -2.224 173.819 176.117 -0.124 0.000 1.007 122 I CA -2.026 59.235 61.300 -0.066 0.000 1.142 122 I CB 2.448 40.428 38.000 -0.034 0.000 1.289 122 I HN 0.357 nan 8.210 nan 0.000 0.453 123 P HA 0.109 nan 4.420 nan 0.000 0.238 123 P C -0.739 176.333 177.300 -0.380 0.000 1.714 123 P CA 0.095 62.896 63.100 -0.499 0.000 0.908 123 P CB -0.115 31.381 31.700 -0.340 0.000 1.893 124 R N 0.356 120.687 120.500 -0.281 0.000 2.771 124 R HA 0.267 4.607 4.340 -0.000 0.000 0.274 124 R C 1.176 177.398 176.300 -0.130 0.000 0.987 124 R CA -0.868 55.125 56.100 -0.178 0.000 0.908 124 R CB 0.838 31.071 30.300 -0.113 0.000 1.213 124 R HN -0.034 nan 8.270 nan 0.000 0.468 125 E N 1.325 121.471 120.200 -0.091 0.000 2.005 125 E HA -0.149 4.200 4.350 -0.000 0.000 0.198 125 E C -0.268 176.315 176.600 -0.029 0.000 1.010 125 E CA 1.587 57.957 56.400 -0.050 0.000 0.825 125 E CB 0.114 29.793 29.700 -0.035 0.000 0.769 125 E HN 0.440 nan 8.360 nan 0.000 0.456 126 N N -0.441 118.244 118.700 -0.025 0.000 2.791 126 N HA 0.301 5.041 4.740 -0.000 0.000 0.265 126 N C -1.379 174.120 175.510 -0.017 0.000 1.580 126 N CA -0.063 52.977 53.050 -0.017 0.000 0.809 126 N CB 1.518 39.998 38.487 -0.010 0.000 1.178 126 N HN 0.102 nan 8.380 nan 0.000 0.499 127 A N 1.170 123.977 122.820 -0.021 0.000 2.580 127 A HA -0.037 4.283 4.320 -0.000 0.000 0.244 127 A C 0.276 177.861 177.584 0.001 0.000 1.045 127 A CA 0.389 52.427 52.037 0.002 0.000 0.761 127 A CB 0.182 19.191 19.000 0.016 0.000 0.962 127 A HN 0.349 nan 8.150 nan 0.000 0.512 128 Q N 1.439 121.253 119.800 0.023 0.000 2.361 128 Q HA 0.483 4.823 4.340 -0.000 0.000 0.250 128 Q C -0.873 175.131 176.000 0.006 0.000 1.023 128 Q CA 0.273 56.081 55.803 0.009 0.000 0.915 128 Q CB 0.765 29.514 28.738 0.019 0.000 1.238 128 Q HN 0.603 nan 8.270 nan 0.000 0.451 129 I N 0.347 120.885 120.570 -0.053 0.000 2.934 129 I HA 0.266 4.436 4.170 -0.000 0.000 0.306 129 I C -0.183 175.862 176.117 -0.118 0.000 1.110 129 I CA -0.489 60.732 61.300 -0.131 0.000 1.019 129 I CB 2.311 40.190 38.000 -0.203 0.000 1.227 129 I HN 0.349 nan 8.210 nan 0.000 0.434 130 S N 3.559 119.175 115.700 -0.140 0.000 2.508 130 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 130 S C -0.058 174.483 174.600 -0.098 0.000 1.192 130 S CA -0.308 57.839 58.200 -0.089 0.000 1.070 130 S CB 0.469 63.633 63.200 -0.061 0.000 1.004 130 S HN 0.434 nan 8.310 nan 0.000 0.493 131 L N 4.065 125.248 121.223 -0.066 0.000 2.848 131 L HA 0.448 4.788 4.340 -0.000 0.000 0.240 131 L C -0.189 176.681 176.870 0.001 0.000 1.232 131 L CA 0.131 54.935 54.840 -0.060 0.000 1.031 131 L CB -0.225 41.792 42.059 -0.071 0.000 1.338 131 L HN 0.565 nan 8.230 nan 0.000 0.509 132 D N -0.589 119.825 120.400 0.023 0.000 2.350 132 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 132 D C 1.419 177.792 176.300 0.122 0.000 1.119 132 D CA 0.324 54.362 54.000 0.063 0.000 0.886 132 D CB 1.745 42.580 40.800 0.058 0.000 1.195 132 D HN 0.173 nan 8.370 nan 0.000 0.437 133 G N 1.824 110.708 108.800 0.139 0.000 2.479 133 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.220 133 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.220 133 G C 0.944 175.996 174.900 0.253 0.000 1.115 133 G CA 0.562 45.784 45.100 0.203 0.000 0.757 133 G HN 0.553 nan 8.290 nan 0.000 0.560 134 D N 0.410 120.933 120.400 0.204 0.000 2.354 134 D HA -0.051 4.589 4.640 -0.000 0.000 0.209 134 D C 2.228 178.741 176.300 0.354 0.000 1.015 134 D CA 1.010 55.141 54.000 0.218 0.000 0.867 134 D CB -0.265 40.609 40.800 0.124 0.000 0.933 134 D HN 0.443 nan 8.370 nan 0.000 0.520 135 V N -1.992 118.104 119.914 0.304 0.000 3.455 135 V HA 0.271 4.391 4.120 -0.000 0.000 0.250 135 V C 0.863 177.008 176.094 0.086 0.000 1.230 135 V CA 0.811 63.247 62.300 0.226 0.000 1.105 135 V CB -0.086 31.793 31.823 0.094 0.000 0.850 135 V HN 0.263 nan 8.190 nan 0.000 0.461 136 T N 0.999 115.628 114.554 0.125 0.000 2.847 136 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 136 T C -0.966 173.917 174.700 0.304 0.000 0.998 136 T CA -0.481 61.599 62.100 -0.034 0.000 0.967 136 T CB 1.176 69.974 68.868 -0.116 0.000 0.954 136 T HN 0.695 nan 8.240 nan 0.000 0.441 137 F N 1.702 121.849 119.950 0.329 0.000 2.685 137 F HA 0.936 5.463 4.527 -0.000 0.000 0.315 137 F C -1.915 173.941 175.800 0.094 0.000 1.126 137 F CA -2.097 56.071 58.000 0.279 0.000 0.950 137 F CB 1.400 40.541 39.000 0.236 0.000 1.360 137 F HN 0.530 nan 8.300 nan 0.000 0.469 138 F N 0.642 120.414 119.950 -0.297 0.000 2.588 138 F HA 0.840 5.367 4.527 -0.000 0.000 0.314 138 F C -0.694 174.719 175.800 -0.645 0.000 1.134 138 F CA -1.142 56.497 58.000 -0.602 0.000 0.961 138 F CB 1.861 40.170 39.000 -1.152 0.000 1.239 138 F HN 0.981 nan 8.300 nan 0.000 0.448 139 G N 2.287 110.363 108.800 -1.207 0.000 2.684 139 G HA2 0.857 4.817 3.960 -0.000 0.000 0.290 139 G HA3 0.857 4.817 3.960 -0.000 0.000 0.290 139 G C -2.370 171.801 174.900 -1.216 0.000 1.425 139 G CA -0.445 43.879 45.100 -1.293 0.000 0.822 139 G HN 1.201 nan 8.290 nan 0.000 0.482 140 A N -0.271 122.202 122.820 -0.579 0.000 2.488 140 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 140 A C -1.538 176.125 177.584 0.132 0.000 1.044 140 A CA -0.517 51.397 52.037 -0.206 0.000 0.693 140 A CB 1.781 20.599 19.000 -0.303 0.000 1.272 140 A HN 1.504 nan 8.150 nan 0.000 0.402 141 L N 1.637 123.077 121.223 0.361 0.000 2.410 141 L HA 0.636 4.975 4.340 -0.000 0.000 0.270 141 L C -0.337 176.735 176.870 0.338 0.000 0.983 141 L CA -0.644 54.418 54.840 0.369 0.000 0.822 141 L CB 1.701 44.011 42.059 0.418 0.000 1.285 141 L HN 0.800 nan 8.230 nan 0.000 0.409 142 K N 5.174 125.677 120.400 0.171 0.000 2.297 142 K HA 0.450 4.770 4.320 -0.000 0.000 0.286 142 K C -0.992 175.520 176.600 -0.147 0.000 1.053 142 K CA -0.472 55.663 56.287 -0.254 0.000 0.940 142 K CB 0.725 33.022 32.500 -0.338 0.000 1.019 142 K HN 0.635 nan 8.250 nan 0.000 0.475 143 L N 5.205 126.325 121.223 -0.173 0.000 2.395 143 L HA 0.268 4.608 4.340 -0.000 0.000 0.269 143 L C 0.520 177.344 176.870 -0.076 0.000 1.133 143 L CA -0.756 54.049 54.840 -0.059 0.000 0.812 143 L CB 0.595 42.660 42.059 0.009 0.000 1.125 143 L HN 0.584 nan 8.230 nan 0.000 0.452 144 L N 0.000 121.195 121.223 -0.046 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 144 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502