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 2z2l_1_A DATA FIRST_RESID 74 DATA SEQUENCE AKRGTIYDRN GVPIAEDATS YNVYAVIDEN YKSATGKILY VEKTQFNKVA DATA SEQUENCE EVFHKYLDME ESYVREQLSQ PNLKQVSFGA KGNGITYANM MSIKKELEAA DATA SEQUENCE EVKGIDFTTS PNRSYPNGQF ASSFIGLAQL HENEDGSKSL LGTSGMESSL DATA SEQUENCE NSILAGTDG 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 74 A HA 0.000 nan 4.320 nan 0.000 0.244 74 A C 0.000 177.574 177.584 -0.016 0.000 1.274 74 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 74 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 75 K N 2.114 122.503 120.400 -0.020 0.000 2.276 75 K HA 0.317 4.637 4.320 0.000 0.000 0.283 75 K C 0.365 176.945 176.600 -0.034 0.000 1.044 75 K CA -0.507 55.762 56.287 -0.031 0.000 0.944 75 K CB 0.592 33.073 32.500 -0.031 0.000 1.012 75 K HN 0.777 nan 8.250 nan 0.000 0.472 76 R N 2.650 123.123 120.500 -0.046 0.000 2.537 76 R HA 0.070 4.410 4.340 0.000 0.000 0.280 76 R C 0.295 176.557 176.300 -0.062 0.000 1.058 76 R CA 0.091 56.161 56.100 -0.051 0.000 1.057 76 R CB 0.477 30.740 30.300 -0.062 0.000 0.973 76 R HN 0.854 nan 8.270 nan 0.000 0.438 77 G N 1.898 110.667 108.800 -0.051 0.000 2.785 77 G HA2 -0.014 3.946 3.960 0.000 0.000 0.256 77 G HA3 -0.014 3.946 3.960 0.000 0.000 0.256 77 G C -0.751 174.087 174.900 -0.104 0.000 1.248 77 G CA -0.237 44.833 45.100 -0.051 0.000 0.914 77 G HN 0.586 nan 8.290 nan 0.000 0.580 78 T N 0.445 114.919 114.554 -0.132 0.000 2.797 78 T HA 0.407 4.758 4.350 0.000 0.000 0.279 78 T C 0.285 174.806 174.700 -0.299 0.000 0.991 78 T CA -0.138 61.773 62.100 -0.316 0.000 0.979 78 T CB 1.184 69.699 68.868 -0.589 0.000 0.943 78 T HN 0.326 nan 8.240 nan 0.000 0.444 79 I N 4.029 124.439 120.570 -0.268 0.000 2.308 79 I HA 0.260 4.431 4.170 0.000 0.000 0.293 79 I C -0.619 175.397 176.117 -0.170 0.000 1.078 79 I CA -0.421 60.799 61.300 -0.134 0.000 1.292 79 I CB 0.020 37.994 38.000 -0.042 0.000 1.423 79 I HN 0.520 nan 8.210 nan 0.000 0.493 80 Y N 4.697 125.007 120.300 0.017 0.000 2.457 80 Y HA 0.248 4.798 4.550 0.000 0.000 0.333 80 Y C 0.572 176.503 175.900 0.051 0.000 1.119 80 Y CA -1.051 57.061 58.100 0.019 0.000 1.143 80 Y CB 0.983 39.448 38.460 0.009 0.000 1.230 80 Y HN 0.575 nan 8.280 nan 0.000 0.469 81 D N 1.262 121.826 120.400 0.273 0.000 2.414 81 D HA 0.046 4.687 4.640 0.000 0.000 0.251 81 D C 1.021 177.410 176.300 0.149 0.000 1.252 81 D CA -0.408 53.714 54.000 0.204 0.000 0.999 81 D CB 0.647 41.569 40.800 0.202 0.000 1.093 81 D HN 0.734 nan 8.370 nan 0.000 0.515 82 R N -0.020 120.548 120.500 0.112 0.000 2.127 82 R HA -0.124 4.216 4.340 0.000 0.000 0.238 82 R C 0.253 176.570 176.300 0.029 0.000 1.134 82 R CA 1.156 57.297 56.100 0.067 0.000 0.975 82 R CB -0.591 29.744 30.300 0.059 0.000 0.865 82 R HN 0.200 nan 8.270 nan 0.000 0.447 83 N N 0.174 118.892 118.700 0.030 0.000 2.380 83 N HA 0.160 4.900 4.740 0.000 0.000 0.255 83 N C 0.009 175.490 175.510 -0.049 0.000 1.158 83 N CA 0.552 53.597 53.050 -0.007 0.000 0.878 83 N CB 1.198 39.692 38.487 0.011 0.000 1.138 83 N HN 0.515 nan 8.380 nan 0.000 0.509 84 G N -0.420 108.315 108.800 -0.107 0.000 2.212 84 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 84 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 84 G C 0.114 175.006 174.900 -0.015 0.000 1.002 84 G CA 0.434 45.347 45.100 -0.311 0.000 0.729 84 G HN 0.253 nan 8.290 nan 0.000 0.517 85 V N 2.647 122.627 119.914 0.110 0.000 2.521 85 V HA 0.340 4.460 4.120 0.000 0.000 0.286 85 V C -1.075 175.172 176.094 0.255 0.000 1.034 85 V CA -0.946 61.439 62.300 0.142 0.000 1.045 85 V CB 1.129 33.001 31.823 0.081 0.000 0.974 85 V HN 0.273 nan 8.190 nan 0.000 0.480 86 P HA 0.365 nan 4.420 nan 0.000 0.285 86 P C 0.340 177.570 177.300 -0.117 0.000 1.259 86 P CA -0.131 62.978 63.100 0.014 0.000 0.794 86 P CB 1.588 33.249 31.700 -0.065 0.000 0.940 87 I N 1.526 122.005 120.570 -0.151 0.000 2.947 87 I HA 0.208 4.378 4.170 0.000 0.000 0.263 87 I C 0.964 177.022 176.117 -0.098 0.000 1.130 87 I CA 0.448 61.665 61.300 -0.139 0.000 1.448 87 I CB 0.077 38.080 38.000 0.005 0.000 1.222 87 I HN 0.290 nan 8.210 nan 0.000 0.453 88 A N 2.109 124.829 122.820 -0.166 0.000 2.375 88 A HA 0.629 4.949 4.320 0.000 0.000 0.291 88 A C -0.647 176.725 177.584 -0.352 0.000 1.160 88 A CA -0.347 51.522 52.037 -0.280 0.000 0.747 88 A CB 0.526 19.479 19.000 -0.078 0.000 1.170 88 A HN 0.314 nan 8.150 nan 0.000 0.458 89 E N 1.956 121.921 120.200 -0.392 0.000 2.383 89 E HA 0.473 4.823 4.350 0.000 0.000 0.275 89 E C -1.714 174.724 176.600 -0.269 0.000 0.918 89 E CA -0.898 55.319 56.400 -0.305 0.000 0.764 89 E CB 1.308 30.847 29.700 -0.269 0.000 1.252 89 E HN 0.329 nan 8.360 nan 0.000 0.449 90 D N 0.854 121.134 120.400 -0.200 0.000 2.390 90 D HA 0.468 5.108 4.640 0.000 0.000 0.249 90 D C -0.451 175.761 176.300 -0.148 0.000 1.144 90 D CA 0.380 54.283 54.000 -0.162 0.000 0.880 90 D CB 1.428 42.156 40.800 -0.121 0.000 1.182 90 D HN 0.634 nan 8.370 nan 0.000 0.451 91 A N 1.700 124.433 122.820 -0.145 0.000 2.486 91 A HA 0.803 5.123 4.320 0.000 0.000 0.277 91 A C -0.563 176.933 177.584 -0.146 0.000 1.282 91 A CA -0.672 51.285 52.037 -0.134 0.000 0.784 91 A CB 1.296 20.220 19.000 -0.127 0.000 1.350 91 A HN 0.379 nan 8.150 nan 0.000 0.454 92 T N 1.663 116.116 114.554 -0.168 0.000 2.779 92 T HA 0.619 4.969 4.350 0.000 0.000 0.280 92 T C -0.109 174.327 174.700 -0.440 0.000 0.987 92 T CA -0.096 61.828 62.100 -0.293 0.000 0.966 92 T CB 0.978 69.684 68.868 -0.269 0.000 0.933 92 T HN 1.051 nan 8.240 nan 0.000 0.442 93 S N 2.327 117.720 115.700 -0.512 0.000 2.600 93 S HA 0.829 5.299 4.470 0.000 0.000 0.300 93 S C -1.472 172.748 174.600 -0.633 0.000 1.087 93 S CA -0.894 57.029 58.200 -0.461 0.000 0.965 93 S CB 1.067 64.177 63.200 -0.149 0.000 1.089 93 S HN 0.578 nan 8.310 nan 0.000 0.496 94 Y N 0.018 120.347 120.300 0.047 0.000 2.524 94 Y HA 0.574 5.124 4.550 0.001 0.000 0.344 94 Y C -0.223 175.784 175.900 0.178 0.000 1.012 94 Y CA -1.180 56.981 58.100 0.101 0.000 1.068 94 Y CB 1.704 40.162 38.460 -0.004 0.000 1.249 94 Y HN 0.627 nan 8.280 nan 0.000 0.468 95 N N 1.185 120.128 118.700 0.404 0.000 2.531 95 N HA 0.232 4.972 4.740 0.000 0.000 0.268 95 N C -1.180 174.513 175.510 0.304 0.000 1.023 95 N CA -0.430 52.800 53.050 0.300 0.000 0.896 95 N CB 2.357 40.973 38.487 0.215 0.000 1.233 95 N HN 0.435 nan 8.380 nan 0.000 0.512 96 V N 3.501 123.515 119.914 0.166 0.000 2.740 96 V HA 0.252 4.372 4.120 0.000 0.000 0.303 96 V C -0.742 175.394 176.094 0.071 0.000 1.054 96 V CA 0.384 62.556 62.300 -0.213 0.000 1.106 96 V CB -0.228 31.333 31.823 -0.437 0.000 0.957 96 V HN 0.636 nan 8.190 nan 0.000 0.486 97 Y N 3.775 124.033 120.300 -0.069 0.000 2.644 97 Y HA 0.893 5.443 4.550 0.000 0.000 0.338 97 Y C -0.500 175.482 175.900 0.136 0.000 1.119 97 Y CA -0.948 57.233 58.100 0.136 0.000 1.060 97 Y CB 1.424 39.911 38.460 0.045 0.000 1.294 97 Y HN 0.737 nan 8.280 nan 0.000 0.472 98 A N 0.942 124.010 122.820 0.414 0.000 2.374 98 A HA 0.759 5.079 4.320 0.000 0.000 0.317 98 A C -1.732 175.980 177.584 0.214 0.000 1.094 98 A CA -0.910 51.273 52.037 0.243 0.000 0.765 98 A CB 1.512 20.711 19.000 0.332 0.000 1.268 98 A HN 0.727 nan 8.150 nan 0.000 0.438 99 V N 3.376 123.359 119.914 0.115 0.000 2.311 99 V HA 0.245 4.365 4.120 0.000 0.000 0.275 99 V C 0.688 176.846 176.094 0.107 0.000 1.022 99 V CA 0.085 62.423 62.300 0.064 0.000 0.830 99 V CB 0.608 32.372 31.823 -0.099 0.000 1.012 99 V HN 0.827 nan 8.190 nan 0.000 0.452 100 I N -0.538 120.090 120.570 0.096 0.000 3.928 100 I HA 0.390 4.560 4.170 0.000 0.000 0.335 100 I C 0.608 176.761 176.117 0.060 0.000 1.325 100 I CA -0.075 61.300 61.300 0.125 0.000 1.107 100 I CB 0.325 38.392 38.000 0.112 0.000 1.014 100 I HN 0.384 nan 8.210 nan 0.000 0.400 101 D N 3.107 123.529 120.400 0.038 0.000 2.382 101 D HA -0.011 4.629 4.640 0.000 0.000 0.259 101 D C 0.685 176.902 176.300 -0.138 0.000 1.224 101 D CA 0.479 54.475 54.000 -0.008 0.000 0.894 101 D CB 1.010 41.845 40.800 0.058 0.000 1.127 101 D HN 0.393 nan 8.370 nan 0.000 0.487 102 E N 2.333 122.351 120.200 -0.302 0.000 2.482 102 E HA -0.088 4.262 4.350 0.000 0.000 0.196 102 E C 0.624 176.904 176.600 -0.534 0.000 1.047 102 E CA 0.265 56.216 56.400 -0.749 0.000 0.869 102 E CB 0.305 29.704 29.700 -0.502 0.000 0.836 102 E HN 0.355 nan 8.360 nan 0.000 0.520 103 N N -0.345 118.236 118.700 -0.198 0.000 2.353 103 N HA -0.046 4.694 4.740 0.000 0.000 0.185 103 N C -0.479 175.051 175.510 0.033 0.000 1.098 103 N CA 0.130 53.139 53.050 -0.068 0.000 0.872 103 N CB 0.126 38.590 38.487 -0.037 0.000 0.970 103 N HN 0.145 nan 8.380 nan 0.000 0.467 104 Y N 2.345 122.639 120.300 -0.011 0.000 2.644 104 Y HA 0.078 4.628 4.550 0.000 0.000 0.354 104 Y C -0.050 175.958 175.900 0.180 0.000 1.166 104 Y CA 0.209 58.361 58.100 0.087 0.000 1.591 104 Y CB -0.330 38.200 38.460 0.116 0.000 1.346 104 Y HN -0.209 nan 8.280 nan 0.000 0.497 105 K N 2.498 122.908 120.400 0.018 0.000 2.350 105 K HA 0.443 4.763 4.320 0.000 0.000 0.241 105 K C 0.089 176.656 176.600 -0.055 0.000 0.994 105 K CA -0.862 55.471 56.287 0.076 0.000 0.839 105 K CB 1.650 34.202 32.500 0.087 0.000 1.244 105 K HN 0.558 nan 8.250 nan 0.000 0.443 106 S N 0.199 115.900 115.700 0.001 0.000 2.502 106 S HA 0.141 4.612 4.470 0.000 0.000 0.251 106 S C 1.412 175.989 174.600 -0.037 0.000 1.254 106 S CA 0.184 58.371 58.200 -0.021 0.000 0.989 106 S CB 0.165 63.372 63.200 0.011 0.000 1.015 106 S HN 0.673 nan 8.310 nan 0.000 0.529 107 A N 0.418 123.225 122.820 -0.022 0.000 1.930 107 A HA 0.040 4.360 4.320 0.000 0.000 0.217 107 A C 2.284 179.861 177.584 -0.013 0.000 1.175 107 A CA 1.955 53.980 52.037 -0.020 0.000 0.627 107 A CB -1.875 17.119 19.000 -0.011 0.000 0.815 107 A HN 0.834 nan 8.150 nan 0.000 0.443 108 T N -1.301 113.250 114.554 -0.005 0.000 2.732 108 T HA 0.301 4.652 4.350 0.000 0.000 0.261 108 T C 1.510 176.211 174.700 0.002 0.000 1.040 108 T CA 1.760 63.860 62.100 -0.001 0.000 1.145 108 T CB -0.286 68.584 68.868 0.003 0.000 0.866 108 T HN 1.411 nan 8.240 nan 0.000 0.427 109 G N 0.826 109.631 108.800 0.009 0.000 2.200 109 G HA2 -0.101 3.859 3.960 0.000 0.000 0.145 109 G HA3 -0.101 3.859 3.960 0.000 0.000 0.145 109 G C -0.022 174.907 174.900 0.048 0.000 1.021 109 G CA -0.566 44.550 45.100 0.025 0.000 0.720 109 G HN 0.366 nan 8.290 nan 0.000 0.494 110 K N 0.126 120.547 120.400 0.036 0.000 2.180 110 K HA 0.480 4.800 4.320 0.000 0.000 0.251 110 K C 0.949 177.579 176.600 0.050 0.000 1.014 110 K CA -0.500 55.806 56.287 0.031 0.000 0.913 110 K CB 0.767 33.272 32.500 0.008 0.000 1.008 110 K HN 0.250 nan 8.250 nan 0.000 0.490 111 I N 2.682 123.242 120.570 -0.016 0.000 2.741 111 I HA -0.110 4.060 4.170 0.000 0.000 0.288 111 I C 0.641 176.697 176.117 -0.103 0.000 1.192 111 I CA 0.755 61.955 61.300 -0.166 0.000 1.426 111 I CB -0.027 37.767 38.000 -0.343 0.000 1.367 111 I HN 0.337 nan 8.210 nan 0.000 0.563 112 L N 8.441 129.679 121.223 0.026 0.000 3.165 112 L HA 0.317 4.657 4.340 0.000 0.000 0.327 112 L C -1.044 176.008 176.870 0.303 0.000 1.294 112 L CA -0.453 54.506 54.840 0.199 0.000 0.838 112 L CB -0.038 42.259 42.059 0.397 0.000 1.274 112 L HN 0.664 nan 8.230 nan 0.000 0.590 113 Y N -3.047 117.313 120.300 0.100 0.000 2.689 113 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 113 Y C -0.543 175.380 175.900 0.038 0.000 1.190 113 Y CA -1.537 56.599 58.100 0.061 0.000 1.063 113 Y CB 0.756 39.269 38.460 0.088 0.000 1.294 113 Y HN -0.242 nan 8.280 nan 0.000 0.466 114 V N 1.426 121.479 119.914 0.232 0.000 2.461 114 V HA 0.277 4.397 4.120 0.000 0.000 0.275 114 V C -0.286 175.934 176.094 0.209 0.000 1.047 114 V CA -0.726 61.673 62.300 0.165 0.000 0.955 114 V CB 0.774 32.739 31.823 0.237 0.000 0.988 114 V HN 0.736 nan 8.190 nan 0.000 0.471 115 E N 3.095 123.293 120.200 -0.004 0.000 2.197 115 E HA 0.277 4.627 4.350 0.000 0.000 0.281 115 E C 0.349 176.639 176.600 -0.518 0.000 0.995 115 E CA -0.601 55.736 56.400 -0.104 0.000 0.808 115 E CB 1.563 31.186 29.700 -0.128 0.000 1.093 115 E HN 0.530 nan 8.360 nan 0.000 0.394 116 K N 0.484 120.520 120.400 -0.607 0.000 2.520 116 K HA -0.118 4.202 4.320 0.000 0.000 0.197 116 K C 1.354 177.465 176.600 -0.814 0.000 1.044 116 K CA 1.357 56.977 56.287 -1.111 0.000 0.938 116 K CB -0.189 32.079 32.500 -0.386 0.000 0.767 116 K HN 0.486 nan 8.250 nan 0.000 0.481 117 T N -2.906 111.359 114.554 -0.481 0.000 3.214 117 T HA 0.175 4.525 4.350 0.000 0.000 0.264 117 T C 0.982 175.544 174.700 -0.229 0.000 1.012 117 T CA -0.352 61.584 62.100 -0.275 0.000 0.901 117 T CB 0.391 69.163 68.868 -0.160 0.000 1.070 117 T HN 0.085 nan 8.240 nan 0.000 0.561 118 Q N -1.123 118.491 119.800 -0.310 0.000 2.126 118 Q HA 0.318 4.658 4.340 0.000 0.000 0.233 118 Q C 0.442 176.433 176.000 -0.015 0.000 0.788 118 Q CA -0.271 55.444 55.803 -0.146 0.000 0.968 118 Q CB 0.369 29.032 28.738 -0.124 0.000 1.163 118 Q HN 0.372 nan 8.270 nan 0.000 0.471 119 F N 1.742 121.658 119.950 -0.056 0.000 2.250 119 F HA -0.189 4.338 4.527 0.001 0.000 0.301 119 F C 1.823 177.574 175.800 -0.083 0.000 1.077 119 F CA 0.926 58.882 58.000 -0.072 0.000 1.348 119 F CB -0.460 38.515 39.000 -0.041 0.000 1.040 119 F HN 0.170 nan 8.300 nan 0.000 0.509 120 N N 0.289 119.059 118.700 0.117 0.000 2.244 120 N HA -0.151 4.589 4.740 0.000 0.000 0.183 120 N C 1.915 177.433 175.510 0.013 0.000 1.016 120 N CA 0.944 54.023 53.050 0.049 0.000 0.866 120 N CB -0.277 38.228 38.487 0.030 0.000 0.980 120 N HN 0.180 nan 8.380 nan 0.000 0.430 121 K N 0.960 121.359 120.400 -0.002 0.000 2.167 121 K HA 0.093 4.413 4.320 0.000 0.000 0.203 121 K C 1.679 178.245 176.600 -0.057 0.000 1.052 121 K CA 0.408 56.685 56.287 -0.016 0.000 0.956 121 K CB -0.080 32.408 32.500 -0.021 0.000 0.735 121 K HN -0.117 nan 8.250 nan 0.000 0.451 122 V N 0.969 120.809 119.914 -0.123 0.000 2.270 122 V HA -0.205 3.915 4.120 0.000 0.000 0.245 122 V C 2.336 178.203 176.094 -0.379 0.000 1.043 122 V CA 1.922 64.005 62.300 -0.362 0.000 1.014 122 V CB -1.087 30.459 31.823 -0.462 0.000 0.645 122 V HN 0.429 nan 8.190 nan 0.000 0.447 123 A N -0.490 122.215 122.820 -0.192 0.000 1.903 123 A HA -0.318 4.002 4.320 0.000 0.000 0.219 123 A C 2.209 179.839 177.584 0.075 0.000 1.191 123 A CA 2.325 54.337 52.037 -0.042 0.000 0.638 123 A CB -0.605 18.396 19.000 0.002 0.000 0.823 123 A HN 0.634 nan 8.150 nan 0.000 0.451 124 E N -0.629 119.605 120.200 0.057 0.000 2.023 124 E HA -0.158 4.193 4.350 0.000 0.000 0.196 124 E C 2.110 178.832 176.600 0.204 0.000 1.003 124 E CA 1.624 58.092 56.400 0.113 0.000 0.809 124 E CB -0.302 29.442 29.700 0.073 0.000 0.755 124 E HN 0.407 nan 8.360 nan 0.000 0.449 125 V N 1.020 121.052 119.914 0.196 0.000 2.287 125 V HA -0.257 3.863 4.120 0.000 0.000 0.248 125 V C 2.158 178.549 176.094 0.496 0.000 1.053 125 V CA 1.644 64.152 62.300 0.346 0.000 1.027 125 V CB -0.611 31.359 31.823 0.245 0.000 0.646 125 V HN 0.210 nan 8.190 nan 0.000 0.447 126 F N 0.423 120.438 119.950 0.109 0.000 2.154 126 F HA -0.195 4.332 4.527 0.001 0.000 0.301 126 F C 2.457 178.324 175.800 0.112 0.000 1.087 126 F CA 1.914 59.952 58.000 0.063 0.000 1.274 126 F CB -1.224 37.744 39.000 -0.053 0.000 1.009 126 F HN 0.333 nan 8.300 nan 0.000 0.485 127 H N -0.180 119.032 119.070 0.237 0.000 2.389 127 H HA -0.051 4.505 4.556 0.000 0.000 0.299 127 H C 2.065 177.420 175.328 0.045 0.000 1.081 127 H CA 1.800 57.922 56.048 0.122 0.000 1.345 127 H CB -0.024 29.790 29.762 0.088 0.000 1.393 127 H HN 0.067 nan 8.280 nan 0.000 0.520 128 K N -1.120 119.273 120.400 -0.011 0.000 2.404 128 K HA -0.009 4.311 4.320 0.000 0.000 0.194 128 K C 0.098 176.366 176.600 -0.553 0.000 1.023 128 K CA 0.333 56.438 56.287 -0.305 0.000 1.094 128 K CB 0.454 32.767 32.500 -0.312 0.000 0.841 128 K HN 0.394 nan 8.250 nan 0.000 0.523 129 Y N -1.656 118.631 120.300 -0.021 0.000 2.437 129 Y HA 0.186 4.736 4.550 0.000 0.000 0.266 129 Y C 1.198 177.066 175.900 -0.053 0.000 1.077 129 Y CA -0.163 57.920 58.100 -0.028 0.000 1.235 129 Y CB 0.856 39.315 38.460 -0.003 0.000 1.303 129 Y HN -0.133 nan 8.280 nan 0.000 0.536 130 L N -0.606 120.649 121.223 0.053 0.000 2.817 130 L HA 0.209 4.549 4.340 0.000 0.000 0.248 130 L C -0.001 176.849 176.870 -0.034 0.000 1.133 130 L CA 0.220 55.052 54.840 -0.013 0.000 0.935 130 L CB 0.579 42.579 42.059 -0.099 0.000 1.266 130 L HN 0.006 nan 8.230 nan 0.000 0.535 131 D N 1.285 121.632 120.400 -0.088 0.000 2.723 131 D HA -0.200 4.440 4.640 0.000 0.000 0.236 131 D C 0.121 176.405 176.300 -0.027 0.000 1.138 131 D CA 0.878 54.793 54.000 -0.142 0.000 0.676 131 D CB -0.563 40.175 40.800 -0.102 0.000 1.069 131 D HN 0.170 nan 8.370 nan 0.000 0.430 132 M N -0.127 119.515 119.600 0.070 0.000 2.359 132 M HA 0.269 4.749 4.480 0.000 0.000 0.322 132 M C 0.661 177.154 176.300 0.321 0.000 1.166 132 M CA -0.621 54.798 55.300 0.198 0.000 1.067 132 M CB 1.131 33.894 32.600 0.272 0.000 1.523 132 M HN -0.100 nan 8.290 nan 0.000 0.467 133 E N 1.368 121.736 120.200 0.279 0.000 2.265 133 E HA -0.027 4.324 4.350 0.000 0.000 0.272 133 E C 0.503 177.258 176.600 0.257 0.000 1.067 133 E CA 0.255 56.805 56.400 0.251 0.000 0.900 133 E CB 0.749 30.564 29.700 0.191 0.000 1.017 133 E HN 0.513 nan 8.360 nan 0.000 0.431 134 E N 2.306 122.594 120.200 0.147 0.000 2.108 134 E HA -0.303 4.047 4.350 0.000 0.000 0.203 134 E C 1.563 178.221 176.600 0.097 0.000 1.022 134 E CA 2.268 58.714 56.400 0.078 0.000 0.823 134 E CB -0.062 29.609 29.700 -0.049 0.000 0.744 134 E HN 0.566 nan 8.360 nan 0.000 0.456 135 S N -1.134 114.626 115.700 0.099 0.000 2.406 135 S HA -0.190 4.281 4.470 0.000 0.000 0.228 135 S C 2.104 176.784 174.600 0.134 0.000 1.020 135 S CA 0.955 59.210 58.200 0.092 0.000 0.965 135 S CB -0.688 62.559 63.200 0.078 0.000 0.798 135 S HN 0.498 nan 8.310 nan 0.000 0.488 136 Y N 2.845 123.191 120.300 0.077 0.000 2.224 136 Y HA -0.067 4.484 4.550 0.000 0.000 0.289 136 Y C 2.191 178.182 175.900 0.152 0.000 1.146 136 Y CA 1.252 59.413 58.100 0.101 0.000 1.182 136 Y CB -0.647 37.887 38.460 0.124 0.000 0.983 136 Y HN 0.143 nan 8.280 nan 0.000 0.524 137 V N 1.029 121.031 119.914 0.146 0.000 2.233 137 V HA -0.363 3.757 4.120 0.000 0.000 0.247 137 V C 2.424 178.480 176.094 -0.064 0.000 1.050 137 V CA 2.460 64.834 62.300 0.123 0.000 1.010 137 V CB -0.743 31.143 31.823 0.104 0.000 0.637 137 V HN 0.330 nan 8.190 nan 0.000 0.444 138 R N -0.239 120.214 120.500 -0.078 0.000 2.159 138 R HA -0.161 4.179 4.340 0.000 0.000 0.237 138 R C 2.233 178.414 176.300 -0.198 0.000 1.131 138 R CA 1.293 57.302 56.100 -0.152 0.000 0.982 138 R CB -0.242 30.041 30.300 -0.029 0.000 0.868 138 R HN 0.587 nan 8.270 nan 0.000 0.453 139 E N 0.170 120.276 120.200 -0.157 0.000 2.122 139 E HA -0.085 4.265 4.350 0.000 0.000 0.190 139 E C 2.053 178.506 176.600 -0.245 0.000 0.977 139 E CA 0.707 57.015 56.400 -0.152 0.000 0.820 139 E CB 0.081 29.736 29.700 -0.075 0.000 0.770 139 E HN 0.323 nan 8.360 nan 0.000 0.462 140 Q N 0.322 119.903 119.800 -0.365 0.000 2.137 140 Q HA 0.046 4.386 4.340 0.000 0.000 0.198 140 Q C 2.313 178.059 176.000 -0.423 0.000 0.960 140 Q CA 0.523 56.045 55.803 -0.469 0.000 0.847 140 Q CB -0.007 28.263 28.738 -0.780 0.000 0.915 140 Q HN 0.297 nan 8.270 nan 0.000 0.448 141 L N 0.403 121.366 121.223 -0.432 0.000 2.610 141 L HA -0.013 4.328 4.340 0.000 0.000 0.232 141 L C 1.203 177.752 176.870 -0.536 0.000 1.149 141 L CA 0.382 54.882 54.840 -0.565 0.000 0.872 141 L CB 0.144 41.565 42.059 -1.064 0.000 0.992 141 L HN -0.020 nan 8.230 nan 0.000 0.447 142 S N -1.481 114.015 115.700 -0.339 0.000 2.650 142 S HA 0.164 4.634 4.470 0.000 0.000 0.240 142 S C 0.426 174.985 174.600 -0.068 0.000 1.007 142 S CA -0.391 57.731 58.200 -0.129 0.000 0.984 142 S CB 0.268 63.416 63.200 -0.085 0.000 0.910 142 S HN 0.355 nan 8.310 nan 0.000 0.509 143 Q N 2.643 122.382 119.800 -0.102 0.000 2.394 143 Q HA 0.287 4.627 4.340 0.000 0.000 0.248 143 Q C -2.239 173.737 176.000 -0.040 0.000 0.992 143 Q CA -1.288 54.470 55.803 -0.075 0.000 0.888 143 Q CB 0.102 28.776 28.738 -0.106 0.000 1.257 143 Q HN 0.190 nan 8.270 nan 0.000 0.462 144 P HA 0.159 nan 4.420 nan 0.000 0.283 144 P C -0.644 176.642 177.300 -0.024 0.000 1.271 144 P CA -0.476 62.613 63.100 -0.018 0.000 0.841 144 P CB 0.620 32.312 31.700 -0.013 0.000 1.122 145 N N -1.199 117.489 118.700 -0.019 0.000 2.708 145 N HA -0.157 4.583 4.740 0.000 0.000 0.249 145 N C -1.027 174.468 175.510 -0.026 0.000 1.097 145 N CA 0.846 53.883 53.050 -0.020 0.000 0.710 145 N CB -1.455 37.021 38.487 -0.019 0.000 1.032 145 N HN 0.436 nan 8.380 nan 0.000 0.551 146 L N -0.039 121.167 121.223 -0.028 0.000 2.436 146 L HA 0.287 4.628 4.340 0.000 0.000 0.268 146 L C 1.355 178.210 176.870 -0.024 0.000 0.974 146 L CA -0.798 54.022 54.840 -0.034 0.000 0.826 146 L CB 1.774 43.800 42.059 -0.054 0.000 1.291 146 L HN -0.091 nan 8.230 nan 0.000 0.406 147 K N 1.781 122.169 120.400 -0.020 0.000 2.007 147 K HA -0.037 4.283 4.320 0.000 0.000 0.206 147 K C 0.062 176.659 176.600 -0.005 0.000 1.047 147 K CA 0.858 57.141 56.287 -0.006 0.000 0.937 147 K CB 0.077 32.578 32.500 0.002 0.000 0.718 147 K HN 0.621 nan 8.250 nan 0.000 0.438 148 Q N 0.845 120.630 119.800 -0.025 0.000 2.413 148 Q HA 0.540 4.881 4.340 0.000 0.000 0.276 148 Q C -0.811 175.159 176.000 -0.050 0.000 1.099 148 Q CA -1.055 54.740 55.803 -0.013 0.000 0.814 148 Q CB 2.451 31.170 28.738 -0.032 0.000 1.379 148 Q HN -0.000 nan 8.270 nan 0.000 0.436 149 V N -1.307 118.581 119.914 -0.044 0.000 2.876 149 V HA 0.834 4.955 4.120 0.000 0.000 0.312 149 V C -0.289 175.713 176.094 -0.152 0.000 1.085 149 V CA -0.476 61.721 62.300 -0.171 0.000 0.945 149 V CB 1.466 33.092 31.823 -0.329 0.000 1.017 149 V HN 1.034 nan 8.190 nan 0.000 0.428 150 S N 1.712 117.282 115.700 -0.217 0.000 2.753 150 S HA 0.813 5.283 4.470 0.000 0.000 0.302 150 S C -0.582 173.762 174.600 -0.427 0.000 1.104 150 S CA -0.569 57.591 58.200 -0.068 0.000 0.968 150 S CB 1.409 64.666 63.200 0.095 0.000 1.278 150 S HN 0.726 nan 8.310 nan 0.000 0.549 151 F N 0.764 120.767 119.950 0.089 0.000 2.677 151 F HA 0.549 5.076 4.527 0.000 0.000 0.388 151 F C 1.302 177.273 175.800 0.285 0.000 1.400 151 F CA 0.025 58.117 58.000 0.153 0.000 1.162 151 F CB 0.479 39.566 39.000 0.144 0.000 1.135 151 F HN 1.126 nan 8.300 nan 0.000 0.516 152 G N 1.456 110.436 108.800 0.299 0.000 2.575 152 G HA2 -0.239 3.721 3.960 0.000 0.000 0.267 152 G HA3 -0.239 3.721 3.960 0.000 0.000 0.267 152 G C 1.185 176.174 174.900 0.150 0.000 1.264 152 G CA 0.117 45.348 45.100 0.218 0.000 0.935 152 G HN 0.620 nan 8.290 nan 0.000 0.568 153 A N -0.678 122.190 122.820 0.081 0.000 1.883 153 A HA -0.030 4.290 4.320 0.000 0.000 0.217 153 A C 2.232 179.846 177.584 0.051 0.000 1.186 153 A CA 2.570 54.635 52.037 0.048 0.000 0.624 153 A CB -0.443 18.564 19.000 0.012 0.000 0.822 153 A HN 0.743 nan 8.150 nan 0.000 0.444 154 K N -0.654 119.776 120.400 0.050 0.000 2.504 154 K HA 0.004 4.324 4.320 0.000 0.000 0.195 154 K C 1.606 178.230 176.600 0.040 0.000 1.036 154 K CA 0.535 56.844 56.287 0.036 0.000 0.984 154 K CB -0.172 32.341 32.500 0.021 0.000 0.788 154 K HN 0.470 nan 8.250 nan 0.000 0.488 155 G N 0.794 109.645 108.800 0.086 0.000 2.985 155 G HA2 -0.060 3.901 3.960 0.000 0.000 0.209 155 G HA3 -0.060 3.901 3.960 0.000 0.000 0.209 155 G C 0.210 175.166 174.900 0.094 0.000 1.165 155 G CA -0.119 45.026 45.100 0.075 0.000 0.776 155 G HN 0.147 nan 8.290 nan 0.000 0.541 156 N N -0.277 118.475 118.700 0.086 0.000 2.459 156 N HA 0.432 5.173 4.740 0.000 0.000 0.288 156 N C 0.952 176.504 175.510 0.069 0.000 1.186 156 N CA 0.154 53.256 53.050 0.087 0.000 0.917 156 N CB 1.242 39.771 38.487 0.070 0.000 1.219 156 N HN 0.107 nan 8.380 nan 0.000 0.525 157 G N 0.132 108.969 108.800 0.061 0.000 2.225 157 G HA2 -0.276 3.685 3.960 0.000 0.000 0.267 157 G HA3 -0.276 3.685 3.960 0.000 0.000 0.267 157 G C -0.051 174.880 174.900 0.052 0.000 1.024 157 G CA 0.085 45.206 45.100 0.035 0.000 0.784 157 G HN 0.554 nan 8.290 nan 0.000 0.507 158 I N 1.893 122.520 120.570 0.095 0.000 2.556 158 I HA 0.231 4.401 4.170 0.000 0.000 0.284 158 I C 1.618 177.829 176.117 0.157 0.000 1.114 158 I CA 0.195 61.563 61.300 0.114 0.000 1.418 158 I CB 0.589 38.672 38.000 0.139 0.000 1.394 158 I HN 0.325 nan 8.210 nan 0.000 0.552 159 T N 2.413 117.042 114.554 0.125 0.000 2.856 159 T HA -0.027 4.324 4.350 0.000 0.000 0.306 159 T C 0.946 175.792 174.700 0.242 0.000 1.062 159 T CA -0.144 62.054 62.100 0.164 0.000 1.083 159 T CB 0.706 69.644 68.868 0.115 0.000 0.984 159 T HN 0.573 nan 8.240 nan 0.000 0.542 160 Y N 2.250 122.666 120.300 0.194 0.000 2.053 160 Y HA -0.144 4.406 4.550 0.000 0.000 0.277 160 Y C 2.715 178.581 175.900 -0.057 0.000 1.159 160 Y CA 2.452 60.633 58.100 0.135 0.000 1.125 160 Y CB -1.154 37.390 38.460 0.140 0.000 0.969 160 Y HN 0.851 nan 8.280 nan 0.000 0.492 161 A N 0.667 123.526 122.820 0.066 0.000 1.884 161 A HA -0.317 4.004 4.320 0.000 0.000 0.219 161 A C 2.184 179.677 177.584 -0.152 0.000 1.197 161 A CA 2.315 54.318 52.037 -0.056 0.000 0.637 161 A CB -1.042 17.994 19.000 0.062 0.000 0.827 161 A HN 0.651 nan 8.150 nan 0.000 0.450 162 N N -0.920 117.733 118.700 -0.079 0.000 2.106 162 N HA -0.114 4.627 4.740 0.000 0.000 0.188 162 N C 1.785 177.146 175.510 -0.248 0.000 1.029 162 N CA 1.470 54.467 53.050 -0.089 0.000 0.848 162 N CB -0.424 38.080 38.487 0.028 0.000 1.007 162 N HN 0.526 nan 8.380 nan 0.000 0.423 163 M N 0.238 119.635 119.600 -0.339 0.000 2.195 163 M HA -0.145 4.335 4.480 0.000 0.000 0.260 163 M C 1.433 177.283 176.300 -0.750 0.000 1.066 163 M CA 1.246 56.118 55.300 -0.713 0.000 1.089 163 M CB -0.156 31.800 32.600 -1.073 0.000 1.377 163 M HN 0.091 nan 8.290 nan 0.000 0.411 164 M N -0.936 118.282 119.600 -0.638 0.000 2.156 164 M HA -0.084 4.397 4.480 0.000 0.000 0.264 164 M C 2.153 178.220 176.300 -0.388 0.000 1.067 164 M CA 1.236 56.210 55.300 -0.543 0.000 1.131 164 M CB -1.168 31.077 32.600 -0.592 0.000 1.368 164 M HN 0.242 nan 8.290 nan 0.000 0.416 165 S N 1.015 116.475 115.700 -0.400 0.000 2.402 165 S HA -0.012 4.458 4.470 0.000 0.000 0.229 165 S C 1.946 176.217 174.600 -0.548 0.000 1.021 165 S CA 0.921 58.834 58.200 -0.478 0.000 0.974 165 S CB -0.301 62.517 63.200 -0.637 0.000 0.800 165 S HN 0.371 nan 8.310 nan 0.000 0.484 166 I N 1.306 121.606 120.570 -0.450 0.000 2.202 166 I HA -0.185 3.985 4.170 0.000 0.000 0.242 166 I C 2.477 178.555 176.117 -0.064 0.000 1.091 166 I CA 1.144 62.325 61.300 -0.199 0.000 1.368 166 I CB -0.319 37.710 38.000 0.049 0.000 1.058 166 I HN 0.167 nan 8.210 nan 0.000 0.410 167 K N 0.762 121.133 120.400 -0.049 0.000 2.044 167 K HA -0.237 4.083 4.320 0.000 0.000 0.210 167 K C 2.313 178.866 176.600 -0.078 0.000 1.049 167 K CA 1.418 57.686 56.287 -0.031 0.000 0.927 167 K CB -0.141 32.304 32.500 -0.092 0.000 0.713 167 K HN 0.102 nan 8.250 nan 0.000 0.443 168 K N 1.258 121.578 120.400 -0.132 0.000 2.057 168 K HA -0.157 4.164 4.320 0.000 0.000 0.207 168 K C 1.842 178.394 176.600 -0.079 0.000 1.049 168 K CA 1.462 57.683 56.287 -0.110 0.000 0.931 168 K CB 0.038 32.459 32.500 -0.132 0.000 0.714 168 K HN 0.239 nan 8.250 nan 0.000 0.440 169 E N 0.289 120.434 120.200 -0.091 0.000 2.150 169 E HA -0.114 4.237 4.350 0.000 0.000 0.193 169 E C 2.123 178.708 176.600 -0.026 0.000 0.985 169 E CA 0.663 57.039 56.400 -0.041 0.000 0.814 169 E CB 0.062 29.751 29.700 -0.018 0.000 0.752 169 E HN 0.250 nan 8.360 nan 0.000 0.466 170 L N 0.560 121.763 121.223 -0.033 0.000 2.179 170 L HA -0.113 4.227 4.340 0.000 0.000 0.208 170 L C 2.204 179.053 176.870 -0.035 0.000 1.096 170 L CA 0.824 55.645 54.840 -0.031 0.000 0.779 170 L CB -0.135 41.907 42.059 -0.028 0.000 0.922 170 L HN 0.069 nan 8.230 nan 0.000 0.443 171 E N 0.445 120.623 120.200 -0.035 0.000 2.047 171 E HA -0.167 4.183 4.350 0.000 0.000 0.191 171 E C 2.052 178.634 176.600 -0.031 0.000 0.987 171 E CA 1.106 57.486 56.400 -0.034 0.000 0.799 171 E CB -0.165 29.514 29.700 -0.035 0.000 0.752 171 E HN 0.432 nan 8.360 nan 0.000 0.449 172 A N 0.440 123.242 122.820 -0.029 0.000 2.264 172 A HA 0.137 4.457 4.320 0.000 0.000 0.207 172 A C 1.623 179.196 177.584 -0.019 0.000 1.196 172 A CA 1.089 53.112 52.037 -0.022 0.000 0.778 172 A CB -0.158 18.831 19.000 -0.019 0.000 0.779 172 A HN 0.227 nan 8.150 nan 0.000 0.483 173 A N -1.063 121.743 122.820 -0.023 0.000 2.624 173 A HA 0.498 4.818 4.320 0.000 0.000 0.287 173 A C 0.271 177.835 177.584 -0.035 0.000 1.087 173 A CA 0.271 52.293 52.037 -0.024 0.000 0.964 173 A CB -0.085 18.903 19.000 -0.020 0.000 1.231 173 A HN 0.410 nan 8.150 nan 0.000 0.551 174 E N -0.587 119.591 120.200 -0.037 0.000 2.252 174 E HA -0.149 4.201 4.350 0.000 0.000 0.218 174 E C -0.650 175.914 176.600 -0.060 0.000 1.253 174 E CA 0.728 57.101 56.400 -0.045 0.000 0.705 174 E CB -1.658 28.016 29.700 -0.043 0.000 1.172 174 E HN 0.334 nan 8.360 nan 0.000 0.369 175 V N 0.708 120.587 119.914 -0.059 0.000 2.448 175 V HA 0.414 4.534 4.120 0.000 0.000 0.295 175 V C 0.321 176.373 176.094 -0.069 0.000 1.025 175 V CA -0.678 61.579 62.300 -0.072 0.000 0.859 175 V CB 1.955 33.738 31.823 -0.066 0.000 0.988 175 V HN 0.107 nan 8.190 nan 0.000 0.431 176 K N 1.807 122.155 120.400 -0.086 0.000 2.245 176 K HA 0.890 5.210 4.320 0.000 0.000 0.234 176 K C 0.958 177.519 176.600 -0.066 0.000 1.021 176 K CA 0.166 56.411 56.287 -0.070 0.000 0.898 176 K CB 1.447 33.907 32.500 -0.067 0.000 1.163 176 K HN 0.874 nan 8.250 nan 0.000 0.459 177 G N -0.405 108.363 108.800 -0.053 0.000 2.231 177 G HA2 -0.144 3.816 3.960 0.000 0.000 0.206 177 G HA3 -0.144 3.816 3.960 0.000 0.000 0.206 177 G C -0.393 174.440 174.900 -0.111 0.000 0.996 177 G CA -0.542 44.530 45.100 -0.046 0.000 0.645 177 G HN 0.289 nan 8.290 nan 0.000 0.498 178 I N 1.922 122.399 120.570 -0.155 0.000 2.312 178 I HA 0.622 4.792 4.170 0.000 0.000 0.290 178 I C -0.457 175.386 176.117 -0.458 0.000 1.008 178 I CA -0.400 60.726 61.300 -0.290 0.000 1.226 178 I CB 1.142 39.023 38.000 -0.199 0.000 1.371 178 I HN 0.137 nan 8.210 nan 0.000 0.468 179 D N 5.520 125.415 120.400 -0.843 0.000 2.559 179 D HA 0.627 5.267 4.640 0.000 0.000 0.250 179 D C -1.469 174.106 176.300 -1.207 0.000 1.135 179 D CA -0.191 53.314 54.000 -0.825 0.000 0.955 179 D CB 2.002 42.514 40.800 -0.481 0.000 1.442 179 D HN 0.130 nan 8.370 nan 0.000 0.471 180 F N 0.219 120.009 119.950 -0.267 0.000 2.529 180 F HA 0.399 4.927 4.527 0.000 0.000 0.320 180 F C 0.865 176.812 175.800 0.244 0.000 1.118 180 F CA -0.965 57.044 58.000 0.016 0.000 0.915 180 F CB 2.016 41.040 39.000 0.040 0.000 1.161 180 F HN 0.131 nan 8.300 nan 0.000 0.445 181 T N -1.553 113.307 114.554 0.511 0.000 2.824 181 T HA 0.641 4.991 4.350 0.000 0.000 0.277 181 T C 0.043 174.932 174.700 0.314 0.000 0.975 181 T CA -0.502 61.816 62.100 0.362 0.000 0.966 181 T CB 1.624 70.639 68.868 0.246 0.000 1.054 181 T HN 0.715 nan 8.240 nan 0.000 0.533 182 T N -1.300 113.368 114.554 0.191 0.000 2.912 182 T HA 0.695 5.045 4.350 0.000 0.000 0.288 182 T C -0.524 174.176 174.700 -0.001 0.000 1.030 182 T CA -0.795 61.340 62.100 0.060 0.000 1.020 182 T CB 1.507 70.377 68.868 0.004 0.000 1.056 182 T HN 0.640 nan 8.240 nan 0.000 0.480 183 S N 2.562 118.215 115.700 -0.078 0.000 2.548 183 S HA 0.677 5.148 4.470 0.000 0.000 0.286 183 S C -2.800 171.741 174.600 -0.099 0.000 1.098 183 S CA -1.169 56.996 58.200 -0.058 0.000 0.930 183 S CB 1.700 64.882 63.200 -0.029 0.000 1.070 183 S HN 0.679 nan 8.310 nan 0.000 0.480 184 P HA 0.291 nan 4.420 nan 0.000 0.268 184 P C -0.933 176.321 177.300 -0.076 0.000 1.205 184 P CA -0.112 62.943 63.100 -0.076 0.000 0.771 184 P CB 0.231 31.901 31.700 -0.050 0.000 0.858 185 N N 1.107 119.750 118.700 -0.095 0.000 2.324 185 N HA 0.373 5.113 4.740 0.000 0.000 0.285 185 N C -1.186 174.253 175.510 -0.118 0.000 1.076 185 N CA -0.872 52.128 53.050 -0.084 0.000 0.864 185 N CB 1.209 39.648 38.487 -0.080 0.000 1.632 185 N HN -0.012 nan 8.380 nan 0.000 0.478 186 R N 1.545 121.972 120.500 -0.122 0.000 2.340 186 R HA 0.438 4.778 4.340 0.000 0.000 0.300 186 R C -0.911 175.182 176.300 -0.344 0.000 1.069 186 R CA -0.040 55.903 56.100 -0.262 0.000 0.984 186 R CB 0.694 30.838 30.300 -0.261 0.000 1.003 186 R HN 0.467 nan 8.270 nan 0.000 0.459 187 S N 3.729 119.158 115.700 -0.452 0.000 2.449 187 S HA 0.415 4.885 4.470 0.000 0.000 0.310 187 S C -1.428 172.842 174.600 -0.549 0.000 1.096 187 S CA -0.580 57.408 58.200 -0.353 0.000 1.095 187 S CB 0.381 63.459 63.200 -0.203 0.000 1.007 187 S HN 0.542 nan 8.310 nan 0.000 0.474 188 Y N 5.493 125.755 120.300 -0.064 0.000 2.944 188 Y HA 0.344 4.894 4.550 0.000 0.000 0.335 188 Y C -1.455 174.388 175.900 -0.095 0.000 1.075 188 Y CA -1.966 56.086 58.100 -0.081 0.000 1.240 188 Y CB 0.863 39.299 38.460 -0.040 0.000 1.167 188 Y HN 0.578 nan 8.280 nan 0.000 0.555 189 P HA -0.155 nan 4.420 nan 0.000 0.226 189 P C 0.502 177.761 177.300 -0.068 0.000 1.146 189 P CA 1.263 64.326 63.100 -0.061 0.000 0.773 189 P CB 0.509 32.152 31.700 -0.095 0.000 0.772 190 N N -0.633 117.991 118.700 -0.125 0.000 2.412 190 N HA 0.014 4.755 4.740 0.000 0.000 0.184 190 N C 1.526 177.059 175.510 0.037 0.000 1.101 190 N CA 1.075 54.031 53.050 -0.156 0.000 0.881 190 N CB 0.326 38.413 38.487 -0.667 0.000 0.969 190 N HN 0.182 nan 8.380 nan 0.000 0.459 191 G N 1.593 110.432 108.800 0.065 0.000 2.557 191 G HA2 -0.344 3.616 3.960 0.000 0.000 0.292 191 G HA3 -0.344 3.616 3.960 0.000 0.000 0.292 191 G C -0.147 174.820 174.900 0.113 0.000 1.162 191 G CA 0.022 45.174 45.100 0.088 0.000 0.964 191 G HN 0.422 nan 8.290 nan 0.000 0.541 192 Q N 0.672 120.542 119.800 0.116 0.000 2.344 192 Q HA 0.562 4.902 4.340 0.000 0.000 0.253 192 Q C -1.529 174.594 176.000 0.206 0.000 1.050 192 Q CA -0.406 55.464 55.803 0.112 0.000 0.912 192 Q CB -0.059 28.717 28.738 0.064 0.000 1.258 192 Q HN 0.728 nan 8.270 nan 0.000 0.443 193 F N 3.609 123.560 119.950 0.001 0.000 3.287 193 F HA 0.362 4.889 4.527 0.000 0.000 0.379 193 F C -0.093 175.724 175.800 0.028 0.000 1.268 193 F CA 0.250 58.263 58.000 0.022 0.000 1.220 193 F CB 0.641 39.666 39.000 0.042 0.000 1.687 193 F HN 0.707 nan 8.300 nan 0.000 0.648 194 A N 3.059 125.803 122.820 -0.126 0.000 2.665 194 A HA -0.281 4.039 4.320 0.000 0.000 0.301 194 A C 1.591 179.233 177.584 0.097 0.000 1.509 194 A CA 1.310 53.325 52.037 -0.037 0.000 0.789 194 A CB -2.162 16.809 19.000 -0.050 0.000 1.024 194 A HN 0.866 nan 8.150 nan 0.000 0.460 195 S N 0.072 115.803 115.700 0.051 0.000 2.359 195 S HA -0.227 4.243 4.470 0.000 0.000 0.222 195 S C 2.206 176.809 174.600 0.004 0.000 1.038 195 S CA 1.807 60.007 58.200 0.000 0.000 1.051 195 S CB -0.412 62.770 63.200 -0.031 0.000 0.944 195 S HN 1.033 nan 8.310 nan 0.000 0.433 196 S N 1.183 116.903 115.700 0.035 0.000 2.374 196 S HA -0.112 4.358 4.470 0.000 0.000 0.227 196 S C 1.554 176.222 174.600 0.114 0.000 1.037 196 S CA 1.316 59.547 58.200 0.052 0.000 1.024 196 S CB -0.504 62.730 63.200 0.056 0.000 0.861 196 S HN 0.475 nan 8.310 nan 0.000 0.456 197 F N 2.394 122.326 119.950 -0.030 0.000 2.084 197 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 197 F C 1.951 177.753 175.800 0.002 0.000 1.111 197 F CA 0.761 58.752 58.000 -0.015 0.000 1.224 197 F CB -0.429 38.559 39.000 -0.019 0.000 0.991 197 F HN 0.054 nan 8.300 nan 0.000 0.471 198 I N 0.138 120.726 120.570 0.029 0.000 2.179 198 I HA 0.004 4.174 4.170 0.000 0.000 0.242 198 I C 1.768 177.845 176.117 -0.068 0.000 1.088 198 I CA 1.550 62.827 61.300 -0.039 0.000 1.357 198 I CB -2.057 35.989 38.000 0.077 0.000 1.051 198 I HN 0.323 nan 8.210 nan 0.000 0.409 199 G N 1.096 109.851 108.800 -0.075 0.000 2.615 199 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 199 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 199 G C -0.713 174.114 174.900 -0.120 0.000 1.339 199 G CA -0.392 44.660 45.100 -0.080 0.000 0.884 199 G HN 0.260 nan 8.290 nan 0.000 0.559 200 L N -0.267 120.930 121.223 -0.043 0.000 2.409 200 L HA 0.784 5.124 4.340 0.000 0.000 0.262 200 L C 0.295 177.221 176.870 0.093 0.000 0.992 200 L CA -0.597 54.263 54.840 0.033 0.000 0.817 200 L CB 2.334 44.385 42.059 -0.013 0.000 1.350 200 L HN 1.492 nan 8.230 nan 0.000 0.411 201 A N 2.752 125.675 122.820 0.171 0.000 2.330 201 A HA 0.777 5.098 4.320 0.000 0.000 0.313 201 A C -0.926 176.708 177.584 0.084 0.000 1.124 201 A CA -0.461 51.628 52.037 0.088 0.000 0.774 201 A CB 1.382 20.415 19.000 0.055 0.000 1.198 201 A HN 0.682 nan 8.150 nan 0.000 0.465 202 Q N 1.706 121.542 119.800 0.060 0.000 2.544 202 Q HA 0.651 4.991 4.340 0.000 0.000 0.291 202 Q C -1.283 174.756 176.000 0.065 0.000 1.068 202 Q CA -1.134 54.705 55.803 0.060 0.000 0.785 202 Q CB 1.434 30.211 28.738 0.065 0.000 1.481 202 Q HN 0.512 nan 8.270 nan 0.000 0.430 203 L N 2.114 123.371 121.223 0.056 0.000 2.534 203 L HA 0.140 4.480 4.340 0.000 0.000 0.271 203 L C -0.877 176.053 176.870 0.100 0.000 1.178 203 L CA 0.946 55.821 54.840 0.060 0.000 0.907 203 L CB -0.360 41.717 42.059 0.029 0.000 1.164 203 L HN 0.750 nan 8.230 nan 0.000 0.482 204 H N 3.180 122.251 119.070 0.001 0.000 2.609 204 H HA 0.345 4.901 4.556 0.001 0.000 0.344 204 H C -0.794 174.534 175.328 0.001 0.000 1.040 204 H CA -0.732 55.317 56.048 0.002 0.000 1.216 204 H CB 1.037 30.800 29.762 0.002 0.000 1.529 204 H HN 0.708 nan 8.280 nan 0.000 0.519 205 E N 5.295 125.193 120.200 -0.504 0.000 2.166 205 E HA 0.037 4.388 4.350 0.000 0.000 0.279 205 E C -0.172 176.103 176.600 -0.542 0.000 1.095 205 E CA -0.442 55.728 56.400 -0.383 0.000 0.888 205 E CB 0.332 29.890 29.700 -0.236 0.000 1.041 205 E HN 0.785 nan 8.360 nan 0.000 0.414 206 N N 3.310 121.900 118.700 -0.183 0.000 2.374 206 N HA 0.006 4.746 4.740 0.000 0.000 0.284 206 N C 0.305 175.804 175.510 -0.018 0.000 1.280 206 N CA -0.486 52.561 53.050 -0.004 0.000 0.963 206 N CB 0.343 38.896 38.487 0.110 0.000 1.141 206 N HN 0.384 nan 8.380 nan 0.000 0.565 207 E N -0.528 119.687 120.200 0.025 0.000 2.265 207 E HA -0.175 4.175 4.350 0.000 0.000 0.196 207 E C -0.279 176.320 176.600 -0.002 0.000 0.996 207 E CA 1.336 57.743 56.400 0.011 0.000 0.832 207 E CB -0.325 29.388 29.700 0.022 0.000 0.756 207 E HN 0.676 nan 8.360 nan 0.000 0.491 208 D N -1.636 118.762 120.400 -0.003 0.000 2.755 208 D HA 0.270 4.910 4.640 0.000 0.000 0.257 208 D C 0.943 177.235 176.300 -0.014 0.000 1.291 208 D CA 0.100 54.096 54.000 -0.006 0.000 0.836 208 D CB 0.312 41.112 40.800 0.000 0.000 1.059 208 D HN 0.070 nan 8.370 nan 0.000 0.486 209 G N -0.429 108.356 108.800 -0.026 0.000 2.228 209 G HA2 -0.357 3.603 3.960 0.000 0.000 0.270 209 G HA3 -0.357 3.603 3.960 0.000 0.000 0.270 209 G C 0.611 175.492 174.900 -0.032 0.000 0.976 209 G CA 0.610 45.691 45.100 -0.033 0.000 0.636 209 G HN 0.641 nan 8.290 nan 0.000 0.542 210 S N -0.250 115.437 115.700 -0.022 0.000 2.632 210 S HA 0.649 5.119 4.470 0.000 0.000 0.267 210 S C 0.144 174.734 174.600 -0.018 0.000 1.276 210 S CA 0.008 58.199 58.200 -0.014 0.000 0.998 210 S CB 0.688 63.887 63.200 -0.001 0.000 0.953 210 S HN 0.364 nan 8.310 nan 0.000 0.547 211 K N 2.156 122.553 120.400 -0.006 0.000 2.616 211 K HA 0.344 4.664 4.320 0.000 0.000 0.241 211 K C -1.059 175.552 176.600 0.018 0.000 0.961 211 K CA -0.435 55.851 56.287 -0.001 0.000 0.942 211 K CB 1.555 34.049 32.500 -0.010 0.000 1.153 211 K HN 0.613 nan 8.250 nan 0.000 0.452 212 S N 2.148 117.874 115.700 0.044 0.000 2.621 212 S HA 0.512 4.982 4.470 0.000 0.000 0.302 212 S C 0.088 174.719 174.600 0.052 0.000 1.093 212 S CA -1.066 57.157 58.200 0.039 0.000 1.017 212 S CB 0.988 64.210 63.200 0.037 0.000 1.077 212 S HN 0.399 nan 8.310 nan 0.000 0.517 213 L N 1.518 122.754 121.223 0.022 0.000 2.453 213 L HA 0.380 4.720 4.340 0.000 0.000 0.272 213 L C -0.623 176.255 176.870 0.014 0.000 1.182 213 L CA -0.354 54.496 54.840 0.017 0.000 0.858 213 L CB 0.666 42.718 42.059 -0.013 0.000 1.120 213 L HN 0.606 nan 8.230 nan 0.000 0.474 214 L N 2.467 123.699 121.223 0.015 0.000 2.431 214 L HA 0.585 4.926 4.340 0.000 0.000 0.266 214 L C 0.018 176.877 176.870 -0.018 0.000 0.978 214 L CA -0.025 54.800 54.840 -0.025 0.000 0.822 214 L CB 2.006 44.013 42.059 -0.087 0.000 1.310 214 L HN 0.479 nan 8.230 nan 0.000 0.409 215 G N 1.135 109.918 108.800 -0.028 0.000 2.360 215 G HA2 0.376 4.336 3.960 0.000 0.000 0.279 215 G HA3 0.376 4.336 3.960 0.000 0.000 0.279 215 G C 0.730 175.613 174.900 -0.028 0.000 1.189 215 G CA 0.385 45.475 45.100 -0.015 0.000 0.941 215 G HN 0.837 nan 8.290 nan 0.000 0.445 216 T N -0.989 113.557 114.554 -0.013 0.000 3.040 216 T HA 0.263 4.614 4.350 0.000 0.000 0.252 216 T C 1.128 175.817 174.700 -0.018 0.000 1.064 216 T CA 0.786 62.875 62.100 -0.017 0.000 1.110 216 T CB 0.032 68.900 68.868 -0.001 0.000 0.921 216 T HN 0.934 nan 8.240 nan 0.000 0.480 217 S N -1.033 114.655 115.700 -0.019 0.000 2.570 217 S HA 0.698 5.168 4.470 0.000 0.000 0.270 217 S C 0.471 175.050 174.600 -0.036 0.000 1.149 217 S CA -0.353 57.833 58.200 -0.024 0.000 0.837 217 S CB 1.320 64.508 63.200 -0.021 0.000 1.124 217 S HN 1.353 nan 8.310 nan 0.000 0.465 218 G N 1.844 110.619 108.800 -0.041 0.000 2.547 218 G HA2 -0.324 3.636 3.960 0.000 0.000 0.271 218 G HA3 -0.324 3.636 3.960 0.000 0.000 0.271 218 G C 0.662 175.494 174.900 -0.113 0.000 1.209 218 G CA 0.463 45.519 45.100 -0.073 0.000 0.959 218 G HN 1.119 nan 8.290 nan 0.000 0.563 219 M N -0.058 119.435 119.600 -0.180 0.000 2.132 219 M HA -0.026 4.454 4.480 0.000 0.000 0.263 219 M C 2.580 178.823 176.300 -0.094 0.000 1.065 219 M CA 2.441 57.627 55.300 -0.190 0.000 1.122 219 M CB -0.354 32.085 32.600 -0.267 0.000 1.365 219 M HN 0.636 nan 8.290 nan 0.000 0.411 220 E N -0.360 119.808 120.200 -0.052 0.000 2.097 220 E HA -0.233 4.117 4.350 0.000 0.000 0.196 220 E C 2.019 178.602 176.600 -0.028 0.000 1.000 220 E CA 1.843 58.235 56.400 -0.014 0.000 0.804 220 E CB -0.456 29.265 29.700 0.034 0.000 0.740 220 E HN 0.520 nan 8.360 nan 0.000 0.454 221 S N 0.098 115.776 115.700 -0.037 0.000 2.348 221 S HA -0.077 4.394 4.470 0.000 0.000 0.219 221 S C 2.278 176.852 174.600 -0.043 0.000 1.033 221 S CA 1.331 59.508 58.200 -0.039 0.000 0.974 221 S CB -0.078 63.100 63.200 -0.037 0.000 0.868 221 S HN 0.083 nan 8.310 nan 0.000 0.459 222 S N 1.219 116.888 115.700 -0.051 0.000 2.370 222 S HA 0.089 4.559 4.470 0.000 0.000 0.226 222 S C 1.339 175.913 174.600 -0.043 0.000 1.033 222 S CA 1.294 59.465 58.200 -0.048 0.000 1.011 222 S CB -0.373 62.790 63.200 -0.061 0.000 0.852 222 S HN 0.533 nan 8.310 nan 0.000 0.457 223 L N 1.617 122.811 121.223 -0.048 0.000 2.728 223 L HA 0.257 4.598 4.340 0.000 0.000 0.235 223 L C 1.479 178.331 176.870 -0.031 0.000 1.197 223 L CA -0.213 54.604 54.840 -0.038 0.000 0.992 223 L CB -0.503 41.531 42.059 -0.042 0.000 1.263 223 L HN 0.185 nan 8.230 nan 0.000 0.484 224 N N 0.345 119.026 118.700 -0.033 0.000 2.149 224 N HA -0.193 4.547 4.740 0.000 0.000 0.188 224 N C 1.968 177.463 175.510 -0.026 0.000 1.019 224 N CA 1.570 54.602 53.050 -0.031 0.000 0.857 224 N CB 0.154 38.618 38.487 -0.038 0.000 0.997 224 N HN 0.117 nan 8.380 nan 0.000 0.426 225 S N -0.325 115.361 115.700 -0.024 0.000 2.387 225 S HA -0.070 4.401 4.470 0.000 0.000 0.230 225 S C 1.818 176.409 174.600 -0.015 0.000 1.035 225 S CA 0.966 59.155 58.200 -0.018 0.000 1.014 225 S CB -0.247 62.944 63.200 -0.015 0.000 0.836 225 S HN 0.358 nan 8.310 nan 0.000 0.466 226 I N 0.444 121.005 120.570 -0.015 0.000 2.406 226 I HA -0.076 4.095 4.170 0.000 0.000 0.249 226 I C 1.755 177.865 176.117 -0.012 0.000 1.122 226 I CA 0.890 62.184 61.300 -0.011 0.000 1.431 226 I CB -0.152 37.843 38.000 -0.009 0.000 1.087 226 I HN 0.209 nan 8.210 nan 0.000 0.424 227 L N 0.459 121.671 121.223 -0.018 0.000 2.313 227 L HA 0.099 4.439 4.340 0.000 0.000 0.214 227 L C 0.994 177.850 176.870 -0.024 0.000 1.119 227 L CA -0.006 54.820 54.840 -0.024 0.000 0.809 227 L CB -0.160 41.880 42.059 -0.031 0.000 0.933 227 L HN 0.137 nan 8.230 nan 0.000 0.449 228 A N -0.572 122.235 122.820 -0.020 0.000 2.331 228 A HA 0.655 4.975 4.320 0.000 0.000 0.320 228 A C 0.242 177.818 177.584 -0.012 0.000 1.138 228 A CA -0.183 51.844 52.037 -0.018 0.000 0.790 228 A CB 0.817 19.807 19.000 -0.018 0.000 1.206 228 A HN 0.144 nan 8.150 nan 0.000 0.470 229 G N 0.558 109.352 108.800 -0.010 0.000 2.509 229 G HA2 0.523 4.484 3.960 0.000 0.000 0.269 229 G HA3 0.523 4.484 3.960 0.000 0.000 0.269 229 G C 0.191 175.088 174.900 -0.004 0.000 1.416 229 G CA 0.106 45.202 45.100 -0.006 0.000 1.052 229 G HN 0.761 nan 8.290 nan 0.000 0.542 230 T N -0.886 113.667 114.554 -0.002 0.000 2.884 230 T HA 0.512 4.862 4.350 0.000 0.000 0.277 230 T C -0.244 174.457 174.700 0.001 0.000 0.976 230 T CA -0.502 61.597 62.100 -0.000 0.000 0.956 230 T CB 1.670 70.539 68.868 0.000 0.000 1.113 230 T HN 0.430 nan 8.240 nan 0.000 0.554 231 D N -0.709 119.692 120.400 0.002 0.000 3.506 231 D HA 0.360 5.001 4.640 0.000 0.000 0.184 231 D C 0.809 177.111 176.300 0.003 0.000 1.138 231 D CA -0.188 53.814 54.000 0.003 0.000 1.427 231 D CB -0.219 40.584 40.800 0.005 0.000 1.012 231 D HN 0.626 nan 8.370 nan 0.000 0.177 232 G N 0.000 108.802 108.800 0.004 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.102 45.100 0.004 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925