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 1o3y_1_B DATA FIRST_RESID 16 DATA SEQUENCE GSMRILMVGL DAAGKTTILY KLKLGEIVTT IPTIGFNVET VEYKNISFTV DATA SEQUENCE WDVGGLDKIR PLWRHYFQNT QGLIFVVDSN DRERVNEARE ELMRMLAEDE DATA SEQUENCE LRDAVLLVFA NKQDLPNAMN AAEITDKLGL HSLRHRNWYI QATCATSGDG DATA SEQUENCE LYEGLDWLSN QLRNQK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.853 174.900 -0.079 0.000 0.946 16 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 17 S N 0.945 116.600 115.700 -0.074 0.000 2.619 17 S HA 0.684 5.154 4.470 0.000 0.000 0.280 17 S C -0.408 174.139 174.600 -0.088 0.000 1.150 17 S CA -0.591 57.556 58.200 -0.089 0.000 0.978 17 S CB 0.767 63.958 63.200 -0.015 0.000 1.041 17 S HN 0.094 nan 8.310 nan 0.000 0.485 18 M N 4.078 123.566 119.600 -0.186 0.000 2.180 18 M HA 0.362 4.842 4.480 0.000 0.000 0.358 18 M C 0.300 176.650 176.300 0.083 0.000 1.233 18 M CA -0.198 55.043 55.300 -0.099 0.000 1.114 18 M CB 0.886 33.338 32.600 -0.247 0.000 1.594 18 M HN 0.688 nan 8.290 nan 0.000 0.467 19 R N 3.774 124.357 120.500 0.139 0.000 2.234 19 R HA 0.482 4.822 4.340 0.000 0.000 0.324 19 R C -1.190 175.258 176.300 0.247 0.000 1.054 19 R CA -0.263 55.982 56.100 0.241 0.000 0.912 19 R CB 0.519 30.938 30.300 0.198 0.000 1.030 19 R HN 0.540 nan 8.270 nan 0.000 0.455 20 I N 5.863 126.629 120.570 0.326 0.000 2.465 20 I HA 0.269 4.439 4.170 0.000 0.000 0.291 20 I C -0.688 175.600 176.117 0.285 0.000 1.014 20 I CA -1.149 60.305 61.300 0.258 0.000 1.093 20 I CB 1.429 39.566 38.000 0.229 0.000 1.267 20 I HN 0.535 nan 8.210 nan 0.000 0.431 21 L N 7.228 128.551 121.223 0.167 0.000 2.287 21 L HA 0.585 4.925 4.340 0.000 0.000 0.287 21 L C -0.562 176.318 176.870 0.018 0.000 1.022 21 L CA -0.266 54.640 54.840 0.110 0.000 0.814 21 L CB 1.306 43.417 42.059 0.087 0.000 1.217 21 L HN 0.684 nan 8.230 nan 0.000 0.420 22 M N 7.291 126.873 119.600 -0.030 0.000 2.114 22 M HA 0.694 5.174 4.480 0.000 0.000 0.332 22 M C -1.352 174.797 176.300 -0.251 0.000 1.014 22 M CA -0.513 54.727 55.300 -0.101 0.000 0.956 22 M CB 1.010 33.579 32.600 -0.052 0.000 1.551 22 M HN 0.539 nan 8.290 nan 0.000 0.427 23 V N 1.826 121.510 119.914 -0.383 0.000 3.156 23 V HA 1.135 5.255 4.120 0.000 0.000 0.310 23 V C -0.274 175.375 176.094 -0.741 0.000 1.234 23 V CA -0.147 61.712 62.300 -0.736 0.000 1.065 23 V CB 1.304 32.301 31.823 -1.377 0.000 1.088 23 V HN 1.094 nan 8.190 nan 0.000 0.451 24 G N -0.397 107.979 108.800 -0.707 0.000 2.333 24 G HA2 0.301 4.261 3.960 0.000 0.000 0.330 24 G HA3 0.301 4.261 3.960 0.000 0.000 0.330 24 G C -1.294 173.629 174.900 0.038 0.000 1.465 24 G CA -0.703 44.010 45.100 -0.645 0.000 0.996 24 G HN 1.042 nan 8.290 nan 0.000 0.655 25 L N 1.277 122.538 121.223 0.062 0.000 2.482 25 L HA 0.201 4.541 4.340 0.000 0.000 0.273 25 L C 1.148 178.078 176.870 0.101 0.000 1.228 25 L CA -0.417 54.514 54.840 0.152 0.000 0.827 25 L CB 0.206 42.330 42.059 0.108 0.000 1.099 25 L HN 0.831 nan 8.230 nan 0.000 0.494 26 D N 1.563 122.027 120.400 0.106 0.000 2.515 26 D HA -0.008 4.632 4.640 0.000 0.000 0.232 26 D C 0.759 177.084 176.300 0.041 0.000 1.157 26 D CA 0.531 54.574 54.000 0.072 0.000 0.871 26 D CB 0.892 41.728 40.800 0.060 0.000 1.200 26 D HN 0.805 nan 8.370 nan 0.000 0.466 27 A N 1.066 123.904 122.820 0.029 0.000 3.172 27 A HA -0.210 4.110 4.320 0.000 0.000 0.263 27 A C 1.677 179.262 177.584 0.002 0.000 1.215 27 A CA 1.501 53.547 52.037 0.015 0.000 1.065 27 A CB -2.036 16.973 19.000 0.015 0.000 1.148 27 A HN 1.235 nan 8.150 nan 0.000 0.904 28 A N -1.487 121.328 122.820 -0.007 0.000 1.968 28 A HA 0.442 4.762 4.320 0.000 0.000 0.217 28 A C 2.565 180.128 177.584 -0.035 0.000 1.169 28 A CA 2.216 54.235 52.037 -0.030 0.000 0.638 28 A CB -0.495 18.460 19.000 -0.074 0.000 0.812 28 A HN 2.725 nan 8.150 nan 0.000 0.446 29 G N -1.502 107.280 108.800 -0.031 0.000 2.173 29 G HA2 -0.150 3.810 3.960 0.000 0.000 0.142 29 G HA3 -0.150 3.810 3.960 0.000 0.000 0.142 29 G C 0.770 175.647 174.900 -0.039 0.000 1.019 29 G CA 0.463 45.541 45.100 -0.036 0.000 0.699 29 G HN 0.405 nan 8.290 nan 0.000 0.495 30 K N -0.016 120.364 120.400 -0.033 0.000 2.009 30 K HA -0.068 4.252 4.320 0.000 0.000 0.210 30 K C 2.507 179.096 176.600 -0.018 0.000 1.049 30 K CA 1.943 58.210 56.287 -0.034 0.000 0.929 30 K CB -0.327 32.145 32.500 -0.046 0.000 0.714 30 K HN 0.278 nan 8.250 nan 0.000 0.440 31 T N 0.811 115.377 114.554 0.020 0.000 2.788 31 T HA -0.112 4.239 4.350 0.000 0.000 0.268 31 T C 1.933 176.705 174.700 0.119 0.000 1.044 31 T CA 1.676 63.827 62.100 0.085 0.000 1.139 31 T CB -0.346 68.596 68.868 0.123 0.000 0.867 31 T HN 0.282 nan 8.240 nan 0.000 0.454 32 T N 2.193 116.781 114.554 0.056 0.000 2.684 32 T HA -0.007 4.344 4.350 0.000 0.000 0.267 32 T C 1.962 176.660 174.700 -0.004 0.000 1.036 32 T CA 1.014 63.136 62.100 0.037 0.000 1.148 32 T CB -0.415 68.448 68.868 -0.008 0.000 0.863 32 T HN 0.330 nan 8.240 nan 0.000 0.436 33 I N 0.554 121.086 120.570 -0.064 0.000 2.226 33 I HA -0.138 4.032 4.170 0.000 0.000 0.245 33 I C 2.325 178.366 176.117 -0.127 0.000 1.100 33 I CA 0.755 61.976 61.300 -0.131 0.000 1.374 33 I CB -0.368 37.536 38.000 -0.159 0.000 1.057 33 I HN 0.162 nan 8.210 nan 0.000 0.413 34 L N 0.285 121.428 121.223 -0.134 0.000 2.013 34 L HA -0.269 4.072 4.340 0.000 0.000 0.212 34 L C 2.276 178.937 176.870 -0.349 0.000 1.073 34 L CA 2.158 56.834 54.840 -0.272 0.000 0.753 34 L CB -0.800 41.024 42.059 -0.392 0.000 0.890 34 L HN 0.168 nan 8.230 nan 0.000 0.432 35 Y N -0.891 119.384 120.300 -0.041 0.000 2.420 35 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 35 Y C 2.466 178.354 175.900 -0.020 0.000 1.119 35 Y CA 1.111 59.194 58.100 -0.028 0.000 1.229 35 Y CB -0.371 38.072 38.460 -0.028 0.000 1.026 35 Y HN 0.181 nan 8.280 nan 0.000 0.554 36 K N 1.009 121.446 120.400 0.062 0.000 2.057 36 K HA -0.103 4.217 4.320 0.000 0.000 0.207 36 K C 1.660 178.282 176.600 0.036 0.000 1.049 36 K CA 1.498 57.806 56.287 0.034 0.000 0.931 36 K CB -0.676 31.806 32.500 -0.031 0.000 0.714 36 K HN 0.317 nan 8.250 nan 0.000 0.440 37 L N 0.198 121.390 121.223 -0.051 0.000 2.056 37 L HA -0.099 4.241 4.340 0.000 0.000 0.207 37 L C 2.406 179.303 176.870 0.044 0.000 1.078 37 L CA 1.349 56.167 54.840 -0.035 0.000 0.749 37 L CB -0.471 41.494 42.059 -0.156 0.000 0.901 37 L HN 0.150 nan 8.230 nan 0.000 0.433 38 K N 0.756 121.153 120.400 -0.005 0.000 2.062 38 K HA -0.071 4.249 4.320 0.000 0.000 0.205 38 K C 1.673 178.326 176.600 0.087 0.000 1.051 38 K CA 1.617 57.918 56.287 0.023 0.000 0.941 38 K CB 0.001 32.464 32.500 -0.061 0.000 0.719 38 K HN 0.226 nan 8.250 nan 0.000 0.440 39 L N -1.913 119.379 121.223 0.113 0.000 2.749 39 L HA 0.348 4.688 4.340 0.000 0.000 0.242 39 L C 0.919 177.846 176.870 0.095 0.000 1.103 39 L CA 0.152 55.060 54.840 0.113 0.000 0.906 39 L CB 0.410 42.552 42.059 0.139 0.000 1.228 39 L HN 0.420 nan 8.230 nan 0.000 0.517 40 G N 1.053 109.918 108.800 0.109 0.000 2.198 40 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 40 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 40 G C -0.053 174.893 174.900 0.076 0.000 1.025 40 G CA 0.214 45.377 45.100 0.104 0.000 0.769 40 G HN 0.346 nan 8.290 nan 0.000 0.507 41 E N -0.757 119.488 120.200 0.074 0.000 2.393 41 E HA 0.526 4.876 4.350 0.000 0.000 0.273 41 E C -0.276 176.353 176.600 0.049 0.000 0.918 41 E CA -1.048 55.382 56.400 0.050 0.000 0.773 41 E CB 1.480 31.202 29.700 0.036 0.000 1.275 41 E HN 0.041 nan 8.360 nan 0.000 0.451 42 I N 2.243 122.829 120.570 0.027 0.000 2.312 42 I HA 0.134 4.304 4.170 0.000 0.000 0.291 42 I C 0.511 176.630 176.117 0.003 0.000 1.031 42 I CA -0.624 60.686 61.300 0.017 0.000 1.293 42 I CB 0.357 38.359 38.000 0.004 0.000 1.403 42 I HN 0.236 nan 8.210 nan 0.000 0.484 43 V N 3.599 123.513 119.914 -0.000 0.000 2.612 43 V HA 0.679 4.799 4.120 0.000 0.000 0.301 43 V C 0.578 176.643 176.094 -0.048 0.000 1.046 43 V CA -0.680 61.590 62.300 -0.049 0.000 0.946 43 V CB 1.310 33.051 31.823 -0.136 0.000 1.003 43 V HN 0.844 nan 8.190 nan 0.000 0.459 44 T N 1.594 116.112 114.554 -0.059 0.000 2.930 44 T HA 0.525 4.876 4.350 0.000 0.000 0.306 44 T C 0.254 174.918 174.700 -0.060 0.000 1.045 44 T CA 0.304 62.375 62.100 -0.049 0.000 1.134 44 T CB 0.567 69.409 68.868 -0.045 0.000 0.961 44 T HN 1.538 nan 8.240 nan 0.000 0.545 45 T N 0.284 114.816 114.554 -0.036 0.000 2.901 45 T HA 0.714 5.065 4.350 0.000 0.000 0.293 45 T C -0.102 174.587 174.700 -0.018 0.000 1.084 45 T CA -1.165 60.919 62.100 -0.027 0.000 1.008 45 T CB 1.241 70.109 68.868 0.001 0.000 1.170 45 T HN 1.007 nan 8.240 nan 0.000 0.509 46 I N -1.806 118.756 120.570 -0.013 0.000 2.910 46 I HA 0.781 4.951 4.170 0.000 0.000 0.310 46 I C -2.841 173.282 176.117 0.011 0.000 1.043 46 I CA -3.208 58.090 61.300 -0.003 0.000 1.053 46 I CB 1.022 39.017 38.000 -0.008 0.000 1.242 46 I HN 0.363 nan 8.210 nan 0.000 0.452 47 P HA 0.093 nan 4.420 nan 0.000 0.264 47 P C -0.777 176.544 177.300 0.036 0.000 1.183 47 P CA 0.147 63.265 63.100 0.030 0.000 0.763 47 P CB 0.266 31.983 31.700 0.029 0.000 0.807 48 T N 4.664 119.251 114.554 0.054 0.000 2.727 48 T HA 0.232 4.582 4.350 0.000 0.000 0.295 48 T C 0.520 175.266 174.700 0.078 0.000 0.915 48 T CA -0.163 61.974 62.100 0.062 0.000 1.066 48 T CB -0.131 68.784 68.868 0.079 0.000 0.891 48 T HN 0.161 nan 8.240 nan 0.000 0.516 49 I N 4.575 125.182 120.570 0.061 0.000 2.257 49 I HA 0.450 4.620 4.170 0.000 0.000 0.290 49 I C 1.196 177.370 176.117 0.095 0.000 1.137 49 I CA 0.282 61.625 61.300 0.072 0.000 1.255 49 I CB -0.870 37.159 38.000 0.048 0.000 1.485 49 I HN 0.948 nan 8.210 nan 0.000 0.534 50 G N 5.996 114.888 108.800 0.153 0.000 2.178 50 G HA2 -0.035 3.925 3.960 0.000 0.000 0.147 50 G HA3 -0.035 3.925 3.960 0.000 0.000 0.147 50 G C -0.976 174.123 174.900 0.332 0.000 1.245 50 G CA -0.285 44.963 45.100 0.246 0.000 1.275 50 G HN 0.418 nan 8.290 nan 0.000 0.491 51 F N 0.388 120.393 119.950 0.092 0.000 2.662 51 F HA 0.846 5.373 4.527 0.000 0.000 0.312 51 F C -0.952 174.881 175.800 0.055 0.000 1.113 51 F CA -1.535 56.496 58.000 0.053 0.000 0.951 51 F CB 1.040 40.050 39.000 0.016 0.000 1.344 51 F HN 0.556 nan 8.300 nan 0.000 0.462 52 N N 0.285 119.010 118.700 0.042 0.000 2.335 52 N HA 0.722 5.462 4.740 0.000 0.000 0.304 52 N C -1.969 173.553 175.510 0.020 0.000 1.135 52 N CA -1.137 51.872 53.050 -0.068 0.000 0.817 52 N CB 2.730 41.232 38.487 0.026 0.000 1.294 52 N HN 0.658 nan 8.380 nan 0.000 0.497 53 V N 1.058 120.898 119.914 -0.124 0.000 2.668 53 V HA 0.487 4.607 4.120 0.000 0.000 0.304 53 V C -1.556 174.366 176.094 -0.286 0.000 1.071 53 V CA -0.277 61.844 62.300 -0.299 0.000 0.894 53 V CB 1.569 33.033 31.823 -0.599 0.000 1.008 53 V HN 0.619 nan 8.190 nan 0.000 0.425 54 E N 3.073 123.091 120.200 -0.304 0.000 2.356 54 E HA 0.460 4.810 4.350 0.000 0.000 0.275 54 E C -1.110 175.389 176.600 -0.169 0.000 0.904 54 E CA -0.629 55.639 56.400 -0.220 0.000 0.757 54 E CB 2.398 31.939 29.700 -0.265 0.000 1.232 54 E HN 0.612 nan 8.360 nan 0.000 0.442 55 T N 1.152 115.651 114.554 -0.091 0.000 2.743 55 T HA 0.335 4.685 4.350 0.000 0.000 0.292 55 T C -0.008 174.712 174.700 0.034 0.000 0.972 55 T CA -0.428 61.662 62.100 -0.017 0.000 0.967 55 T CB 0.655 69.518 68.868 -0.009 0.000 0.926 55 T HN 0.078 nan 8.240 nan 0.000 0.459 56 V N 4.694 124.667 119.914 0.098 0.000 2.407 56 V HA 0.268 4.389 4.120 0.000 0.000 0.278 56 V C 0.254 176.496 176.094 0.247 0.000 1.037 56 V CA -0.811 61.575 62.300 0.144 0.000 0.900 56 V CB 1.234 33.126 31.823 0.116 0.000 0.983 56 V HN 0.737 nan 8.190 nan 0.000 0.459 57 E N 4.447 124.771 120.200 0.207 0.000 2.089 57 E HA 0.304 4.654 4.350 0.000 0.000 0.284 57 E C -1.259 175.533 176.600 0.320 0.000 1.023 57 E CA -0.301 56.232 56.400 0.221 0.000 0.819 57 E CB 1.572 31.348 29.700 0.127 0.000 1.076 57 E HN 0.600 nan 8.360 nan 0.000 0.396 58 Y N 1.768 122.205 120.300 0.228 0.000 2.346 58 Y HA 0.175 4.725 4.550 0.000 0.000 0.332 58 Y C 0.266 176.279 175.900 0.189 0.000 0.985 58 Y CA -1.211 57.013 58.100 0.208 0.000 1.112 58 Y CB 1.102 39.691 38.460 0.215 0.000 1.170 58 Y HN 0.558 nan 8.280 nan 0.000 0.447 59 K N 4.565 124.682 120.400 -0.472 0.000 3.156 59 K HA -0.348 3.972 4.320 0.000 0.000 0.266 59 K C 0.321 176.843 176.600 -0.130 0.000 0.966 59 K CA 1.291 57.338 56.287 -0.402 0.000 0.719 59 K CB -1.063 31.066 32.500 -0.618 0.000 1.333 59 K HN 0.896 nan 8.250 nan 0.000 0.468 60 N N -1.490 117.176 118.700 -0.058 0.000 2.909 60 N HA -0.223 4.517 4.740 0.000 0.000 0.242 60 N C -0.643 174.867 175.510 0.000 0.000 0.975 60 N CA 1.583 54.621 53.050 -0.020 0.000 0.921 60 N CB -0.493 37.974 38.487 -0.035 0.000 1.112 60 N HN 0.519 nan 8.380 nan 0.000 0.581 61 I N -0.218 120.381 120.570 0.049 0.000 2.740 61 I HA 0.541 4.711 4.170 0.000 0.000 0.303 61 I C -0.565 175.556 176.117 0.005 0.000 1.044 61 I CA -0.506 60.787 61.300 -0.012 0.000 1.064 61 I CB 2.025 39.995 38.000 -0.049 0.000 1.249 61 I HN 0.029 nan 8.210 nan 0.000 0.433 62 S N 5.880 121.465 115.700 -0.192 0.000 2.451 62 S HA 0.642 5.112 4.470 0.000 0.000 0.301 62 S C -1.117 173.271 174.600 -0.353 0.000 1.116 62 S CA -0.236 57.901 58.200 -0.105 0.000 1.093 62 S CB 0.608 63.775 63.200 -0.056 0.000 1.017 62 S HN 0.331 nan 8.310 nan 0.000 0.482 63 F N 1.133 121.119 119.950 0.061 0.000 2.496 63 F HA 0.315 4.843 4.527 0.001 0.000 0.341 63 F C 0.589 176.405 175.800 0.026 0.000 1.134 63 F CA -0.689 57.344 58.000 0.055 0.000 0.968 63 F CB 1.443 40.477 39.000 0.056 0.000 1.205 63 F HN 0.309 nan 8.300 nan 0.000 0.436 64 T N 3.846 118.496 114.554 0.161 0.000 2.729 64 T HA 0.435 4.785 4.350 0.000 0.000 0.296 64 T C -0.140 174.613 174.700 0.089 0.000 0.928 64 T CA -0.334 61.801 62.100 0.059 0.000 1.045 64 T CB 0.520 69.418 68.868 0.051 0.000 0.902 64 T HN 0.222 nan 8.240 nan 0.000 0.500 65 V N 4.602 124.486 119.914 -0.050 0.000 2.384 65 V HA 0.386 4.507 4.120 0.000 0.000 0.287 65 V C -0.797 175.226 176.094 -0.118 0.000 1.020 65 V CA -1.123 61.187 62.300 0.018 0.000 0.850 65 V CB 1.010 32.826 31.823 -0.012 0.000 0.987 65 V HN 0.843 nan 8.190 nan 0.000 0.436 66 W N 2.816 124.117 121.300 0.001 0.000 2.314 66 W HA 0.518 5.179 4.660 0.000 0.000 0.310 66 W C 0.016 176.471 176.519 -0.107 0.000 1.075 66 W CA -0.777 56.549 57.345 -0.031 0.000 1.253 66 W CB 0.768 30.169 29.460 -0.098 0.000 1.238 66 W HN 0.594 nan 8.180 nan 0.000 0.440 67 D N 3.197 123.652 120.400 0.092 0.000 2.427 67 D HA 0.363 5.003 4.640 0.000 0.000 0.226 67 D C -1.193 175.135 176.300 0.047 0.000 1.076 67 D CA -0.334 53.673 54.000 0.013 0.000 0.849 67 D CB 0.924 41.714 40.800 -0.018 0.000 1.052 67 D HN 0.072 nan 8.370 nan 0.000 0.515 68 V N 3.506 123.393 119.914 -0.045 0.000 2.435 68 V HA 0.638 4.758 4.120 0.000 0.000 0.290 68 V C 1.416 177.628 176.094 0.196 0.000 1.030 68 V CA -0.867 61.450 62.300 0.029 0.000 0.881 68 V CB 1.473 33.205 31.823 -0.153 0.000 0.983 68 V HN 0.693 nan 8.190 nan 0.000 0.445 69 G N 2.972 111.927 108.800 0.258 0.000 2.391 69 G HA2 0.321 4.281 3.960 0.000 0.000 0.234 69 G HA3 0.321 4.281 3.960 0.000 0.000 0.234 69 G C 0.952 176.097 174.900 0.408 0.000 1.284 69 G CA 0.294 45.548 45.100 0.255 0.000 0.873 69 G HN 1.130 nan 8.290 nan 0.000 0.549 70 G N 1.634 110.624 108.800 0.317 0.000 3.126 70 G HA2 0.221 4.181 3.960 0.000 0.000 0.224 70 G HA3 0.221 4.181 3.960 0.000 0.000 0.224 70 G C 0.718 175.702 174.900 0.139 0.000 1.142 70 G CA -0.433 44.890 45.100 0.371 0.000 0.759 70 G HN 0.455 nan 8.290 nan 0.000 0.550 71 L N 1.402 122.679 121.223 0.089 0.000 2.514 71 L HA 0.028 4.368 4.340 0.000 0.000 0.280 71 L C 1.553 178.406 176.870 -0.028 0.000 1.223 71 L CA 0.434 55.292 54.840 0.031 0.000 0.864 71 L CB 0.806 42.885 42.059 0.033 0.000 1.118 71 L HN 0.135 nan 8.230 nan 0.000 0.494 72 D N 2.295 122.672 120.400 -0.038 0.000 2.149 72 D HA -0.233 4.407 4.640 0.000 0.000 0.194 72 D C 1.951 178.201 176.300 -0.084 0.000 1.001 72 D CA 1.616 55.571 54.000 -0.074 0.000 0.849 72 D CB 0.292 41.066 40.800 -0.044 0.000 0.939 72 D HN 0.512 nan 8.370 nan 0.000 0.449 73 K N -0.167 120.206 120.400 -0.045 0.000 2.103 73 K HA -0.133 4.187 4.320 0.000 0.000 0.207 73 K C 1.963 178.540 176.600 -0.039 0.000 1.048 73 K CA 1.491 57.758 56.287 -0.033 0.000 0.930 73 K CB -0.124 32.371 32.500 -0.008 0.000 0.716 73 K HN 0.421 nan 8.250 nan 0.000 0.444 74 I N -3.819 116.728 120.570 -0.038 0.000 4.082 74 I HA 0.148 4.318 4.170 0.000 0.000 0.337 74 I C 1.878 177.932 176.117 -0.105 0.000 1.352 74 I CA -0.336 60.955 61.300 -0.015 0.000 1.097 74 I CB 0.088 38.126 38.000 0.064 0.000 1.048 74 I HN -0.117 nan 8.210 nan 0.000 0.393 75 R N 1.979 122.305 120.500 -0.289 0.000 2.133 75 R HA -0.119 4.221 4.340 0.000 0.000 0.247 75 R C -0.522 175.389 176.300 -0.649 0.000 1.151 75 R CA 2.177 57.798 56.100 -0.798 0.000 0.971 75 R CB -1.221 28.612 30.300 -0.778 0.000 0.866 75 R HN 0.333 nan 8.270 nan 0.000 0.447 76 P HA -0.147 nan 4.420 nan 0.000 0.221 76 P C 0.628 177.886 177.300 -0.070 0.000 1.145 76 P CA 1.179 64.186 63.100 -0.155 0.000 0.795 76 P CB -0.011 31.636 31.700 -0.089 0.000 0.775 77 L N -3.252 117.966 121.223 -0.007 0.000 2.478 77 L HA -0.024 4.316 4.340 0.000 0.000 0.223 77 L C 1.936 178.992 176.870 0.310 0.000 1.140 77 L CA 0.374 55.301 54.840 0.146 0.000 0.842 77 L CB -0.816 41.373 42.059 0.216 0.000 0.953 77 L HN 0.040 nan 8.230 nan 0.000 0.452 78 W N 0.897 122.226 121.300 0.048 0.000 2.325 78 W HA -0.197 4.463 4.660 0.000 0.000 0.299 78 W C 2.693 178.905 176.519 -0.511 0.000 1.215 78 W CA 0.879 58.222 57.345 -0.004 0.000 1.244 78 W CB -0.929 28.600 29.460 0.115 0.000 1.140 78 W HN 0.194 nan 8.180 nan 0.000 0.523 79 R N -0.352 119.852 120.500 -0.494 0.000 2.117 79 R HA -0.238 4.102 4.340 0.000 0.000 0.243 79 R C 2.027 177.886 176.300 -0.734 0.000 1.143 79 R CA 2.111 57.584 56.100 -1.046 0.000 0.968 79 R CB -0.877 29.205 30.300 -0.364 0.000 0.863 79 R HN 0.273 nan 8.270 nan 0.000 0.444 80 H N -1.797 116.988 119.070 -0.474 0.000 2.545 80 H HA -0.115 4.441 4.556 0.000 0.000 0.282 80 H C 0.445 175.327 175.328 -0.743 0.000 1.020 80 H CA 1.239 56.953 56.048 -0.557 0.000 1.243 80 H CB 0.278 29.668 29.762 -0.620 0.000 1.377 80 H HN 0.317 nan 8.280 nan 0.000 0.581 81 Y N -2.287 117.857 120.300 -0.260 0.000 2.467 81 Y HA 0.056 4.606 4.550 0.001 0.000 0.250 81 Y C 0.882 176.744 175.900 -0.064 0.000 1.155 81 Y CA -0.546 57.396 58.100 -0.263 0.000 1.249 81 Y CB 0.284 38.574 38.460 -0.284 0.000 1.146 81 Y HN 0.194 nan 8.280 nan 0.000 0.524 82 F N 0.433 120.395 119.950 0.019 0.000 2.113 82 F HA -0.087 4.440 4.527 0.000 0.000 0.297 82 F C 1.366 177.143 175.800 -0.038 0.000 1.103 82 F CA 0.433 58.437 58.000 0.006 0.000 1.248 82 F CB -1.069 37.946 39.000 0.024 0.000 0.999 82 F HN -0.001 nan 8.300 nan 0.000 0.475 83 Q N 1.771 121.643 119.800 0.121 0.000 2.269 83 Q HA -0.092 4.248 4.340 0.000 0.000 0.300 83 Q C 0.391 176.389 176.000 -0.002 0.000 1.070 83 Q CA 0.442 56.263 55.803 0.030 0.000 0.957 83 Q CB 0.112 28.831 28.738 -0.032 0.000 1.131 83 Q HN 0.349 nan 8.270 nan 0.000 0.377 84 N N 0.154 118.860 118.700 0.010 0.000 2.909 84 N HA -0.142 4.598 4.740 0.000 0.000 0.242 84 N C -0.809 174.714 175.510 0.022 0.000 0.975 84 N CA 1.178 54.232 53.050 0.007 0.000 0.921 84 N CB -1.374 37.109 38.487 -0.006 0.000 1.112 84 N HN 0.469 nan 8.380 nan 0.000 0.581 85 T N 1.279 115.854 114.554 0.034 0.000 2.834 85 T HA 0.129 4.479 4.350 0.000 0.000 0.298 85 T C 1.601 176.334 174.700 0.055 0.000 0.966 85 T CA 0.255 62.388 62.100 0.056 0.000 1.141 85 T CB 1.193 70.108 68.868 0.078 0.000 0.905 85 T HN 0.159 nan 8.240 nan 0.000 0.535 86 Q N 1.774 121.617 119.800 0.072 0.000 2.324 86 Q HA 0.225 4.565 4.340 0.000 0.000 0.207 86 Q C 1.177 177.221 176.000 0.073 0.000 0.928 86 Q CA -0.013 55.828 55.803 0.063 0.000 0.890 86 Q CB 0.549 29.324 28.738 0.061 0.000 1.001 86 Q HN 0.736 nan 8.270 nan 0.000 0.517 87 G N 0.528 109.389 108.800 0.102 0.000 2.542 87 G HA2 0.543 4.503 3.960 0.000 0.000 0.311 87 G HA3 0.543 4.503 3.960 0.000 0.000 0.311 87 G C -1.957 172.997 174.900 0.091 0.000 1.298 87 G CA -0.440 44.722 45.100 0.104 0.000 0.973 87 G HN -0.010 nan 8.290 nan 0.000 0.487 88 L N 2.241 123.510 121.223 0.076 0.000 2.313 88 L HA 0.666 5.007 4.340 0.000 0.000 0.283 88 L C -0.602 176.291 176.870 0.038 0.000 1.013 88 L CA -0.815 54.056 54.840 0.053 0.000 0.816 88 L CB 1.348 43.429 42.059 0.036 0.000 1.236 88 L HN 0.427 nan 8.230 nan 0.000 0.419 89 I N 5.382 125.953 120.570 0.001 0.000 2.330 89 I HA 0.268 4.438 4.170 0.000 0.000 0.289 89 I C -1.087 175.024 176.117 -0.011 0.000 1.001 89 I CA -0.398 60.864 61.300 -0.063 0.000 1.193 89 I CB 1.170 39.102 38.000 -0.114 0.000 1.345 89 I HN 0.500 nan 8.210 nan 0.000 0.461 90 F N 7.726 127.603 119.950 -0.122 0.000 2.388 90 F HA 0.508 5.035 4.527 0.000 0.000 0.358 90 F C -0.400 175.385 175.800 -0.026 0.000 1.122 90 F CA -0.552 57.394 58.000 -0.089 0.000 1.056 90 F CB 1.035 39.985 39.000 -0.083 0.000 1.155 90 F HN 0.036 nan 8.300 nan 0.000 0.461 91 V N 6.878 126.537 119.914 -0.424 0.000 2.394 91 V HA 0.499 4.620 4.120 0.000 0.000 0.282 91 V C -0.470 175.466 176.094 -0.265 0.000 1.031 91 V CA -0.751 61.449 62.300 -0.168 0.000 0.881 91 V CB 1.333 33.105 31.823 -0.085 0.000 0.982 91 V HN 0.517 nan 8.190 nan 0.000 0.451 92 V N 3.110 123.003 119.914 -0.035 0.000 2.604 92 V HA 0.368 4.488 4.120 0.000 0.000 0.305 92 V C -0.299 175.806 176.094 0.018 0.000 1.043 92 V CA -0.702 61.608 62.300 0.017 0.000 0.888 92 V CB 2.116 34.021 31.823 0.136 0.000 0.995 92 V HN 0.901 nan 8.190 nan 0.000 0.429 93 D N 2.725 123.133 120.400 0.013 0.000 2.359 93 D HA 0.111 4.751 4.640 0.000 0.000 0.250 93 D C 1.105 177.419 176.300 0.022 0.000 1.264 93 D CA 0.275 54.282 54.000 0.011 0.000 0.911 93 D CB 1.310 42.115 40.800 0.009 0.000 1.056 93 D HN 0.490 nan 8.370 nan 0.000 0.499 94 S N 3.212 118.923 115.700 0.019 0.000 2.515 94 S HA -0.105 4.365 4.470 0.000 0.000 0.231 94 S C 1.571 176.180 174.600 0.014 0.000 0.987 94 S CA 0.088 58.300 58.200 0.020 0.000 0.936 94 S CB -0.073 63.137 63.200 0.016 0.000 0.766 94 S HN 0.649 nan 8.310 nan 0.000 0.528 95 N N 1.126 119.833 118.700 0.010 0.000 2.353 95 N HA -0.048 4.692 4.740 0.000 0.000 0.185 95 N C -0.451 175.065 175.510 0.011 0.000 1.098 95 N CA 0.236 53.291 53.050 0.008 0.000 0.872 95 N CB 0.234 38.723 38.487 0.004 0.000 0.970 95 N HN 0.118 nan 8.380 nan 0.000 0.467 96 D N 1.301 121.710 120.400 0.016 0.000 2.524 96 D HA 0.094 4.734 4.640 0.000 0.000 0.222 96 D C 1.077 177.390 176.300 0.022 0.000 1.142 96 D CA -0.274 53.738 54.000 0.019 0.000 0.973 96 D CB 0.457 41.271 40.800 0.023 0.000 1.025 96 D HN 0.113 nan 8.370 nan 0.000 0.519 97 R N 1.952 122.463 120.500 0.017 0.000 2.096 97 R HA -0.105 4.235 4.340 0.000 0.000 0.235 97 R C 1.318 177.629 176.300 0.018 0.000 1.127 97 R CA 1.310 57.420 56.100 0.016 0.000 0.968 97 R CB 0.320 30.627 30.300 0.012 0.000 0.861 97 R HN 0.388 nan 8.270 nan 0.000 0.440 98 E N -0.291 119.919 120.200 0.017 0.000 2.204 98 E HA -0.157 4.193 4.350 0.000 0.000 0.195 98 E C 1.199 177.812 176.600 0.022 0.000 0.990 98 E CA 0.829 57.239 56.400 0.017 0.000 0.821 98 E CB 0.105 29.814 29.700 0.014 0.000 0.750 98 E HN 0.281 nan 8.360 nan 0.000 0.477 99 R N 0.365 120.882 120.500 0.029 0.000 2.546 99 R HA 0.154 4.494 4.340 0.000 0.000 0.320 99 R C 1.625 177.957 176.300 0.054 0.000 1.021 99 R CA -0.081 56.043 56.100 0.040 0.000 1.088 99 R CB 0.659 30.985 30.300 0.043 0.000 1.278 99 R HN 0.000 nan 8.270 nan 0.000 0.557 100 V N 1.544 121.484 119.914 0.044 0.000 2.427 100 V HA -0.258 3.862 4.120 0.000 0.000 0.248 100 V C 1.894 178.015 176.094 0.045 0.000 1.051 100 V CA 2.219 64.549 62.300 0.050 0.000 1.048 100 V CB -0.266 31.577 31.823 0.033 0.000 0.666 100 V HN 0.355 nan 8.190 nan 0.000 0.456 101 N N 0.168 118.886 118.700 0.030 0.000 2.166 101 N HA -0.226 4.514 4.740 0.000 0.000 0.186 101 N C 1.897 177.428 175.510 0.036 0.000 1.019 101 N CA 2.044 55.106 53.050 0.021 0.000 0.856 101 N CB -0.282 38.212 38.487 0.011 0.000 0.993 101 N HN 0.644 nan 8.380 nan 0.000 0.426 102 E N -0.425 119.805 120.200 0.051 0.000 2.058 102 E HA -0.205 4.146 4.350 0.000 0.000 0.194 102 E C 1.798 178.474 176.600 0.126 0.000 0.997 102 E CA 1.188 57.630 56.400 0.069 0.000 0.801 102 E CB -0.257 29.480 29.700 0.063 0.000 0.746 102 E HN 0.492 nan 8.360 nan 0.000 0.450 103 A N 1.783 124.702 122.820 0.166 0.000 1.883 103 A HA -0.234 4.087 4.320 0.000 0.000 0.217 103 A C 2.238 179.928 177.584 0.177 0.000 1.186 103 A CA 1.709 53.931 52.037 0.307 0.000 0.624 103 A CB -0.686 18.511 19.000 0.328 0.000 0.822 103 A HN 0.258 nan 8.150 nan 0.000 0.444 104 R N 0.453 120.983 120.500 0.050 0.000 2.080 104 R HA -0.229 4.111 4.340 0.000 0.000 0.236 104 R C 2.268 178.526 176.300 -0.069 0.000 1.137 104 R CA 2.115 58.177 56.100 -0.063 0.000 0.943 104 R CB -0.437 29.832 30.300 -0.052 0.000 0.846 104 R HN 0.826 nan 8.270 nan 0.000 0.431 105 E N -0.188 120.008 120.200 -0.008 0.000 2.106 105 E HA -0.188 4.162 4.350 0.000 0.000 0.192 105 E C 1.479 178.094 176.600 0.024 0.000 0.984 105 E CA 0.947 57.345 56.400 -0.004 0.000 0.806 105 E CB -0.158 29.548 29.700 0.010 0.000 0.750 105 E HN 0.365 nan 8.360 nan 0.000 0.458 106 E N 0.962 121.220 120.200 0.096 0.000 2.072 106 E HA -0.154 4.196 4.350 0.000 0.000 0.191 106 E C 2.213 178.910 176.600 0.160 0.000 0.985 106 E CA 0.730 57.260 56.400 0.217 0.000 0.801 106 E CB -0.356 29.601 29.700 0.428 0.000 0.750 106 E HN 0.275 nan 8.360 nan 0.000 0.452 107 L N 0.726 121.865 121.223 -0.140 0.000 2.017 107 L HA -0.160 4.181 4.340 0.000 0.000 0.208 107 L C 2.198 178.918 176.870 -0.249 0.000 1.073 107 L CA 1.657 56.202 54.840 -0.490 0.000 0.745 107 L CB -0.469 40.945 42.059 -1.075 0.000 0.894 107 L HN 0.041 nan 8.230 nan 0.000 0.432 108 M N -0.777 118.711 119.600 -0.186 0.000 2.159 108 M HA -0.155 4.325 4.480 0.000 0.000 0.263 108 M C 2.441 178.698 176.300 -0.072 0.000 1.063 108 M CA 1.530 56.750 55.300 -0.134 0.000 1.110 108 M CB -1.163 31.370 32.600 -0.112 0.000 1.374 108 M HN 0.277 nan 8.290 nan 0.000 0.411 109 R N -0.633 119.854 120.500 -0.022 0.000 2.096 109 R HA -0.076 4.265 4.340 0.000 0.000 0.235 109 R C 2.277 178.588 176.300 0.019 0.000 1.127 109 R CA 1.300 57.411 56.100 0.019 0.000 0.968 109 R CB -0.301 30.036 30.300 0.062 0.000 0.861 109 R HN 0.333 nan 8.270 nan 0.000 0.440 110 M N 0.565 120.178 119.600 0.021 0.000 2.132 110 M HA -0.132 4.349 4.480 0.000 0.000 0.263 110 M C 1.774 177.948 176.300 -0.209 0.000 1.065 110 M CA 1.601 56.848 55.300 -0.089 0.000 1.122 110 M CB 0.094 32.692 32.600 -0.003 0.000 1.365 110 M HN 0.152 nan 8.290 nan 0.000 0.411 111 L N -0.362 120.771 121.223 -0.151 0.000 2.362 111 L HA -0.070 4.270 4.340 0.000 0.000 0.219 111 L C 2.367 179.179 176.870 -0.097 0.000 1.134 111 L CA 0.529 55.286 54.840 -0.137 0.000 0.807 111 L CB -0.737 41.241 42.059 -0.135 0.000 0.927 111 L HN 0.322 nan 8.230 nan 0.000 0.447 112 A N -0.748 122.025 122.820 -0.078 0.000 2.206 112 A HA -0.064 4.257 4.320 0.000 0.000 0.211 112 A C 0.925 178.483 177.584 -0.044 0.000 1.158 112 A CA 0.244 52.255 52.037 -0.044 0.000 0.761 112 A CB -0.244 18.742 19.000 -0.023 0.000 0.801 112 A HN 0.218 nan 8.150 nan 0.000 0.473 113 E N 0.231 120.379 120.200 -0.086 0.000 2.290 113 E HA 0.236 4.586 4.350 0.000 0.000 0.277 113 E C 0.480 177.041 176.600 -0.064 0.000 1.035 113 E CA -0.090 56.266 56.400 -0.074 0.000 0.873 113 E CB 0.943 30.530 29.700 -0.188 0.000 1.029 113 E HN 0.322 nan 8.360 nan 0.000 0.419 114 D N 3.013 123.401 120.400 -0.020 0.000 2.178 114 D HA -0.167 4.474 4.640 0.000 0.000 0.201 114 D C 0.917 177.208 176.300 -0.015 0.000 0.980 114 D CA 1.009 54.999 54.000 -0.017 0.000 0.842 114 D CB 0.397 41.194 40.800 -0.006 0.000 0.948 114 D HN 0.405 nan 8.370 nan 0.000 0.472 115 E N -0.428 119.773 120.200 0.001 0.000 2.333 115 E HA -0.053 4.297 4.350 0.000 0.000 0.198 115 E C 1.408 177.998 176.600 -0.016 0.000 1.007 115 E CA 0.432 56.844 56.400 0.019 0.000 0.845 115 E CB 0.049 29.808 29.700 0.098 0.000 0.766 115 E HN 0.461 nan 8.360 nan 0.000 0.507 116 L N -0.081 121.091 121.223 -0.084 0.000 2.769 116 L HA 0.243 4.583 4.340 0.000 0.000 0.240 116 L C 2.103 178.938 176.870 -0.059 0.000 1.163 116 L CA -0.189 54.587 54.840 -0.106 0.000 0.962 116 L CB 0.102 42.013 42.059 -0.247 0.000 1.258 116 L HN -0.043 nan 8.230 nan 0.000 0.513 117 R N 0.932 121.411 120.500 -0.036 0.000 2.119 117 R HA -0.204 4.137 4.340 0.000 0.000 0.246 117 R C 0.873 177.178 176.300 0.008 0.000 1.146 117 R CA 2.067 58.159 56.100 -0.014 0.000 0.962 117 R CB 0.110 30.402 30.300 -0.014 0.000 0.863 117 R HN 0.329 nan 8.270 nan 0.000 0.442 118 D N -0.131 120.274 120.400 0.008 0.000 2.349 118 D HA 0.118 4.759 4.640 0.000 0.000 0.214 118 D C -0.159 176.159 176.300 0.029 0.000 1.063 118 D CA 0.362 54.374 54.000 0.021 0.000 0.847 118 D CB 0.470 41.278 40.800 0.013 0.000 0.933 118 D HN 0.306 nan 8.370 nan 0.000 0.513 119 A N 0.919 123.753 122.820 0.024 0.000 2.511 119 A HA 0.221 4.541 4.320 0.000 0.000 0.242 119 A C 0.502 178.129 177.584 0.071 0.000 1.069 119 A CA -0.118 51.941 52.037 0.037 0.000 0.763 119 A CB 0.466 19.475 19.000 0.014 0.000 1.001 119 A HN -0.017 nan 8.150 nan 0.000 0.498 120 V N 3.563 123.529 119.914 0.085 0.000 2.530 120 V HA 0.268 4.388 4.120 0.000 0.000 0.282 120 V C 0.063 176.281 176.094 0.208 0.000 1.048 120 V CA -0.233 62.154 62.300 0.145 0.000 0.997 120 V CB 0.987 32.840 31.823 0.049 0.000 0.987 120 V HN 0.750 nan 8.190 nan 0.000 0.477 121 L N 6.654 128.063 121.223 0.309 0.000 2.305 121 L HA 0.649 4.989 4.340 0.000 0.000 0.284 121 L C -0.843 176.193 176.870 0.277 0.000 1.013 121 L CA -0.266 54.717 54.840 0.238 0.000 0.819 121 L CB 1.364 43.523 42.059 0.167 0.000 1.227 121 L HN 0.614 nan 8.230 nan 0.000 0.417 122 L N 6.532 127.843 121.223 0.147 0.000 2.305 122 L HA 0.628 4.968 4.340 0.000 0.000 0.284 122 L C -1.104 175.685 176.870 -0.136 0.000 1.013 122 L CA -0.264 54.557 54.840 -0.032 0.000 0.819 122 L CB 1.753 43.737 42.059 -0.124 0.000 1.227 122 L HN 0.399 nan 8.230 nan 0.000 0.417 123 V N 5.983 125.840 119.914 -0.094 0.000 2.370 123 V HA 0.372 4.493 4.120 0.000 0.000 0.279 123 V C -0.458 175.621 176.094 -0.024 0.000 1.029 123 V CA -0.299 61.993 62.300 -0.013 0.000 0.870 123 V CB 0.989 32.837 31.823 0.042 0.000 0.984 123 V HN 0.491 nan 8.190 nan 0.000 0.451 124 F N 3.520 123.493 119.950 0.038 0.000 2.371 124 F HA 0.571 5.098 4.527 0.000 0.000 0.363 124 F C 0.759 176.556 175.800 -0.006 0.000 1.122 124 F CA -1.257 56.740 58.000 -0.005 0.000 1.129 124 F CB 1.267 40.242 39.000 -0.041 0.000 1.173 124 F HN 0.531 nan 8.300 nan 0.000 0.489 125 A N 5.192 128.128 122.820 0.193 0.000 2.666 125 A HA 0.197 4.517 4.320 0.000 0.000 0.312 125 A C 0.468 178.086 177.584 0.056 0.000 1.471 125 A CA -0.393 51.702 52.037 0.096 0.000 1.134 125 A CB -0.592 18.443 19.000 0.057 0.000 1.129 125 A HN 0.816 nan 8.150 nan 0.000 0.539 126 N N 1.394 120.115 118.700 0.036 0.000 2.434 126 N HA 0.211 4.951 4.740 0.000 0.000 0.266 126 N C -0.343 175.153 175.510 -0.023 0.000 1.223 126 N CA -0.414 52.621 53.050 -0.024 0.000 0.972 126 N CB 0.303 38.762 38.487 -0.046 0.000 1.207 126 N HN 0.530 nan 8.380 nan 0.000 0.525 127 K N 0.455 120.830 120.400 -0.041 0.000 3.192 127 K HA -0.144 4.177 4.320 0.000 0.000 0.278 127 K C 0.253 176.841 176.600 -0.020 0.000 1.164 127 K CA 0.180 56.450 56.287 -0.029 0.000 0.816 127 K CB -1.098 31.391 32.500 -0.019 0.000 1.256 127 K HN 0.646 nan 8.250 nan 0.000 0.497 128 Q N 0.792 120.578 119.800 -0.023 0.000 2.437 128 Q HA -0.131 4.210 4.340 0.000 0.000 0.210 128 Q C 1.580 177.573 176.000 -0.012 0.000 0.972 128 Q CA 1.706 57.501 55.803 -0.014 0.000 0.903 128 Q CB -0.047 28.683 28.738 -0.013 0.000 0.967 128 Q HN 0.638 nan 8.270 nan 0.000 0.486 129 D N -0.257 120.133 120.400 -0.017 0.000 2.264 129 D HA -0.121 4.519 4.640 0.000 0.000 0.208 129 D C 0.635 176.930 176.300 -0.009 0.000 0.966 129 D CA 0.194 54.187 54.000 -0.013 0.000 0.864 129 D CB -0.120 40.670 40.800 -0.016 0.000 0.933 129 D HN 0.201 nan 8.370 nan 0.000 0.499 130 L N 1.840 123.058 121.223 -0.008 0.000 2.380 130 L HA 0.133 4.473 4.340 0.000 0.000 0.273 130 L C -0.953 175.915 176.870 -0.003 0.000 1.138 130 L CA -1.551 53.286 54.840 -0.005 0.000 0.832 130 L CB 0.823 42.879 42.059 -0.005 0.000 1.124 130 L HN -0.173 nan 8.230 nan 0.000 0.454 131 P HA -0.115 nan 4.420 nan 0.000 0.220 131 P C 0.428 177.728 177.300 0.001 0.000 1.148 131 P CA 1.199 64.299 63.100 -0.000 0.000 0.803 131 P CB 0.255 31.954 31.700 -0.000 0.000 0.782 132 N N -0.735 117.966 118.700 0.001 0.000 2.238 132 N HA 0.238 4.978 4.740 0.000 0.000 0.222 132 N C 0.091 175.603 175.510 0.003 0.000 1.133 132 N CA -0.186 52.865 53.050 0.002 0.000 0.854 132 N CB -0.136 38.353 38.487 0.003 0.000 1.041 132 N HN 0.069 nan 8.380 nan 0.000 0.510 133 A N 0.694 123.515 122.820 0.002 0.000 2.540 133 A HA 0.129 4.449 4.320 0.000 0.000 0.239 133 A C 0.539 178.126 177.584 0.005 0.000 1.061 133 A CA 0.026 52.065 52.037 0.004 0.000 0.758 133 A CB -0.088 18.913 19.000 0.001 0.000 0.991 133 A HN 0.271 nan 8.150 nan 0.000 0.502 134 M N 3.111 122.715 119.600 0.008 0.000 2.239 134 M HA 0.072 4.552 4.480 0.000 0.000 0.348 134 M C 0.764 177.069 176.300 0.008 0.000 1.239 134 M CA -0.292 55.013 55.300 0.008 0.000 1.114 134 M CB 0.171 32.778 32.600 0.011 0.000 1.641 134 M HN 0.922 nan 8.290 nan 0.000 0.453 135 N N 2.557 121.261 118.700 0.006 0.000 2.347 135 N HA 0.298 5.039 4.740 0.000 0.000 0.253 135 N C 0.637 176.149 175.510 0.003 0.000 1.274 135 N CA -0.045 53.008 53.050 0.004 0.000 0.941 135 N CB 0.245 38.734 38.487 0.003 0.000 1.200 135 N HN 0.678 nan 8.380 nan 0.000 0.514 136 A N -0.189 122.629 122.820 -0.002 0.000 1.940 136 A HA -0.060 4.260 4.320 0.000 0.000 0.219 136 A C 2.181 179.762 177.584 -0.005 0.000 1.176 136 A CA 2.355 54.386 52.037 -0.011 0.000 0.631 136 A CB -1.561 17.418 19.000 -0.035 0.000 0.814 136 A HN 0.893 nan 8.150 nan 0.000 0.446 137 A N -0.459 122.365 122.820 0.007 0.000 1.902 137 A HA -0.168 4.152 4.320 0.000 0.000 0.217 137 A C 2.031 179.630 177.584 0.025 0.000 1.181 137 A CA 1.827 53.882 52.037 0.029 0.000 0.623 137 A CB -0.504 18.517 19.000 0.034 0.000 0.818 137 A HN 0.692 nan 8.150 nan 0.000 0.443 138 E N -0.341 119.868 120.200 0.014 0.000 2.072 138 E HA -0.157 4.194 4.350 0.000 0.000 0.191 138 E C 1.796 178.397 176.600 0.000 0.000 0.985 138 E CA 1.226 57.632 56.400 0.010 0.000 0.801 138 E CB -0.123 29.582 29.700 0.009 0.000 0.750 138 E HN 0.469 nan 8.360 nan 0.000 0.452 139 I N 1.301 121.869 120.570 -0.003 0.000 2.226 139 I HA -0.208 3.962 4.170 0.000 0.000 0.245 139 I C 2.326 178.412 176.117 -0.050 0.000 1.100 139 I CA 1.299 62.592 61.300 -0.012 0.000 1.374 139 I CB -1.531 36.472 38.000 0.006 0.000 1.057 139 I HN 0.208 nan 8.210 nan 0.000 0.413 140 T N 0.487 115.006 114.554 -0.058 0.000 2.665 140 T HA -0.255 4.096 4.350 0.000 0.000 0.268 140 T C 1.650 176.280 174.700 -0.117 0.000 1.035 140 T CA 2.145 64.168 62.100 -0.128 0.000 1.151 140 T CB -0.367 68.455 68.868 -0.076 0.000 0.862 140 T HN 0.348 nan 8.240 nan 0.000 0.438 141 D N 0.523 120.907 120.400 -0.027 0.000 2.084 141 D HA -0.067 4.573 4.640 0.000 0.000 0.194 141 D C 2.164 178.441 176.300 -0.038 0.000 0.990 141 D CA 1.198 55.196 54.000 -0.004 0.000 0.826 141 D CB -0.036 40.778 40.800 0.023 0.000 0.971 141 D HN 0.262 nan 8.370 nan 0.000 0.453 142 K N -0.548 119.830 120.400 -0.036 0.000 2.211 142 K HA 0.007 4.327 4.320 0.000 0.000 0.203 142 K C 1.887 178.450 176.600 -0.062 0.000 1.050 142 K CA 0.569 56.836 56.287 -0.035 0.000 0.945 142 K CB 0.045 32.536 32.500 -0.014 0.000 0.732 142 K HN 0.268 nan 8.250 nan 0.000 0.451 143 L N -0.332 120.830 121.223 -0.102 0.000 2.558 143 L HA 0.104 4.444 4.340 0.000 0.000 0.225 143 L C 0.871 177.613 176.870 -0.214 0.000 1.128 143 L CA 0.189 54.932 54.840 -0.161 0.000 0.868 143 L CB -0.100 41.838 42.059 -0.202 0.000 1.006 143 L HN 0.367 nan 8.230 nan 0.000 0.454 144 G N 0.705 109.395 108.800 -0.182 0.000 2.273 144 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 144 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 144 G C 0.768 175.489 174.900 -0.298 0.000 1.047 144 G CA 0.328 45.322 45.100 -0.178 0.000 0.869 144 G HN 0.349 nan 8.290 nan 0.000 0.502 145 L N -1.079 119.854 121.223 -0.483 0.000 2.156 145 L HA 0.004 4.345 4.340 0.000 0.000 0.208 145 L C 2.468 178.918 176.870 -0.699 0.000 1.095 145 L CA 0.949 55.218 54.840 -0.952 0.000 0.770 145 L CB -0.357 40.729 42.059 -1.621 0.000 0.914 145 L HN 0.300 nan 8.230 nan 0.000 0.439 146 H N -0.594 118.368 119.070 -0.179 0.000 2.545 146 H HA 0.008 4.564 4.556 0.000 0.000 0.282 146 H C 2.258 177.601 175.328 0.025 0.000 1.020 146 H CA 0.749 56.850 56.048 0.089 0.000 1.243 146 H CB 0.242 30.063 29.762 0.099 0.000 1.377 146 H HN 0.243 nan 8.280 nan 0.000 0.581 147 S N 0.129 115.843 115.700 0.023 0.000 2.528 147 S HA 0.095 4.566 4.470 0.000 0.000 0.219 147 S C 1.002 175.578 174.600 -0.040 0.000 0.985 147 S CA -0.172 58.023 58.200 -0.008 0.000 0.914 147 S CB 0.266 63.441 63.200 -0.042 0.000 0.776 147 S HN 0.185 nan 8.310 nan 0.000 0.526 148 L N 2.745 123.916 121.223 -0.087 0.000 2.456 148 L HA 0.211 4.551 4.340 0.000 0.000 0.272 148 L C 0.580 177.448 176.870 -0.002 0.000 1.189 148 L CA 0.090 54.881 54.840 -0.081 0.000 0.846 148 L CB 0.207 42.146 42.059 -0.199 0.000 1.111 148 L HN 0.080 nan 8.230 nan 0.000 0.475 149 R N 0.681 121.120 120.500 -0.102 0.000 2.854 149 R HA 0.365 4.705 4.340 0.000 0.000 0.271 149 R C -0.206 175.912 176.300 -0.303 0.000 0.994 149 R CA -1.146 54.771 56.100 -0.305 0.000 0.945 149 R CB 1.253 31.174 30.300 -0.632 0.000 1.194 149 R HN 0.767 nan 8.270 nan 0.000 0.476 150 H N -1.690 117.432 119.070 0.087 0.000 2.899 150 H HA -0.196 4.361 4.556 0.001 0.000 0.282 150 H C -0.297 175.085 175.328 0.090 0.000 1.198 150 H CA 0.913 57.003 56.048 0.070 0.000 1.140 150 H CB -0.952 28.835 29.762 0.042 0.000 1.317 150 H HN 0.263 nan 8.280 nan 0.000 0.375 151 R N 1.258 121.874 120.500 0.193 0.000 2.533 151 R HA 0.386 4.727 4.340 0.000 0.000 0.288 151 R C -1.346 175.130 176.300 0.293 0.000 1.039 151 R CA -0.928 55.309 56.100 0.229 0.000 0.909 151 R CB 0.970 31.401 30.300 0.218 0.000 1.195 151 R HN 0.189 nan 8.270 nan 0.000 0.438 152 N N 5.573 124.427 118.700 0.256 0.000 2.439 152 N HA 0.225 4.966 4.740 0.000 0.000 0.243 152 N C -1.334 174.455 175.510 0.464 0.000 1.088 152 N CA -0.356 52.864 53.050 0.284 0.000 0.940 152 N CB 0.405 39.018 38.487 0.209 0.000 1.180 152 N HN 0.544 nan 8.380 nan 0.000 0.505 153 W N 3.903 125.343 121.300 0.233 0.000 2.882 153 W HA 0.567 5.227 4.660 -0.000 0.000 0.345 153 W C -1.855 174.581 176.519 -0.139 0.000 1.125 153 W CA -1.072 56.323 57.345 0.084 0.000 1.167 153 W CB 0.458 29.901 29.460 -0.028 0.000 1.431 153 W HN 0.329 nan 8.180 nan 0.000 0.543 154 Y N 2.567 122.621 120.300 -0.410 0.000 2.482 154 Y HA 0.581 5.131 4.550 0.001 0.000 0.334 154 Y C -1.573 174.123 175.900 -0.340 0.000 1.091 154 Y CA -1.326 56.266 58.100 -0.847 0.000 1.027 154 Y CB 2.000 39.143 38.460 -2.195 0.000 1.306 154 Y HN 0.523 nan 8.280 nan 0.000 0.446 155 I N 5.051 125.351 120.570 -0.450 0.000 2.441 155 I HA 0.487 4.657 4.170 0.000 0.000 0.295 155 I C -1.521 174.379 176.117 -0.362 0.000 0.994 155 I CA -0.620 60.542 61.300 -0.229 0.000 1.144 155 I CB 1.415 39.389 38.000 -0.044 0.000 1.314 155 I HN 0.736 nan 8.210 nan 0.000 0.445 156 Q N 6.191 125.956 119.800 -0.058 0.000 2.310 156 Q HA 0.607 4.947 4.340 0.000 0.000 0.270 156 Q C -1.187 174.897 176.000 0.140 0.000 1.025 156 Q CA -0.541 55.313 55.803 0.085 0.000 0.772 156 Q CB 1.974 30.911 28.738 0.331 0.000 1.253 156 Q HN 0.743 nan 8.270 nan 0.000 0.450 157 A N 3.263 126.116 122.820 0.055 0.000 2.488 157 A HA 0.587 4.907 4.320 0.000 0.000 0.249 157 A C -0.053 177.547 177.584 0.027 0.000 1.083 157 A CA 0.597 52.658 52.037 0.040 0.000 0.768 157 A CB -0.077 18.930 19.000 0.011 0.000 1.017 157 A HN 0.844 nan 8.150 nan 0.000 0.496 158 T N -1.365 113.177 114.554 -0.019 0.000 2.896 158 T HA 0.513 4.863 4.350 0.000 0.000 0.297 158 T C -0.809 173.827 174.700 -0.106 0.000 1.108 158 T CA -0.661 61.370 62.100 -0.115 0.000 1.004 158 T CB 1.278 69.947 68.868 -0.331 0.000 1.159 158 T HN 1.276 nan 8.240 nan 0.000 0.499 159 C N 2.316 121.546 119.300 -0.118 0.000 2.356 159 C HA 0.799 5.259 4.460 0.000 0.000 0.324 159 C C 1.800 176.709 174.990 -0.135 0.000 1.167 159 C CA 0.069 59.028 59.018 -0.099 0.000 1.420 159 C CB -0.873 26.833 27.740 -0.056 0.000 2.036 159 C HN 1.161 nan 8.230 nan 0.000 0.435 160 A N 3.780 126.503 122.820 -0.161 0.000 1.940 160 A HA -0.125 4.196 4.320 0.000 0.000 0.219 160 A C 2.167 179.688 177.584 -0.105 0.000 1.176 160 A CA 2.640 54.569 52.037 -0.180 0.000 0.631 160 A CB -0.802 18.097 19.000 -0.168 0.000 0.814 160 A HN 1.145 nan 8.150 nan 0.000 0.446 161 T N -3.541 110.971 114.554 -0.070 0.000 2.995 161 T HA -0.014 4.337 4.350 0.000 0.000 0.269 161 T C 1.809 176.494 174.700 -0.025 0.000 1.091 161 T CA 1.600 63.676 62.100 -0.039 0.000 1.128 161 T CB -0.152 68.698 68.868 -0.030 0.000 0.891 161 T HN 0.363 nan 8.240 nan 0.000 0.492 162 S N -0.151 115.531 115.700 -0.029 0.000 2.502 162 S HA 0.428 4.899 4.470 0.000 0.000 0.215 162 S C 1.833 176.434 174.600 0.003 0.000 1.009 162 S CA 0.737 58.931 58.200 -0.010 0.000 0.908 162 S CB -0.610 62.585 63.200 -0.008 0.000 0.801 162 S HN 0.997 nan 8.310 nan 0.000 0.505 163 G N 1.233 110.017 108.800 -0.027 0.000 2.199 163 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 163 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 163 G C -0.110 174.781 174.900 -0.014 0.000 0.982 163 G CA 0.260 45.353 45.100 -0.013 0.000 0.632 163 G HN 0.649 nan 8.290 nan 0.000 0.529 164 D N 0.160 120.549 120.400 -0.020 0.000 2.487 164 D HA 0.443 5.083 4.640 0.000 0.000 0.243 164 D C 1.623 177.895 176.300 -0.047 0.000 1.154 164 D CA 2.173 56.170 54.000 -0.006 0.000 0.876 164 D CB -0.112 40.684 40.800 -0.007 0.000 1.161 164 D HN 1.363 nan 8.370 nan 0.000 0.478 165 G N 2.819 111.620 108.800 0.003 0.000 2.253 165 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 165 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 165 G C 1.203 176.079 174.900 -0.040 0.000 0.998 165 G CA 0.437 45.543 45.100 0.010 0.000 0.621 165 G HN 0.514 nan 8.290 nan 0.000 0.524 166 L N -0.936 120.148 121.223 -0.232 0.000 1.994 166 L HA -0.060 4.281 4.340 0.000 0.000 0.208 166 L C 2.615 179.292 176.870 -0.321 0.000 1.071 166 L CA 2.072 56.626 54.840 -0.477 0.000 0.745 166 L CB -0.573 41.035 42.059 -0.752 0.000 0.892 166 L HN 0.371 nan 8.230 nan 0.000 0.431 167 Y N -0.047 120.224 120.300 -0.048 0.000 2.373 167 Y HA -0.153 4.397 4.550 0.000 0.000 0.293 167 Y C 2.492 178.423 175.900 0.051 0.000 1.129 167 Y CA 0.598 58.660 58.100 -0.064 0.000 1.226 167 Y CB -0.323 38.136 38.460 -0.001 0.000 1.000 167 Y HN 0.154 nan 8.280 nan 0.000 0.549 168 E N -0.119 120.209 120.200 0.214 0.000 2.077 168 E HA -0.137 4.214 4.350 0.000 0.000 0.193 168 E C 2.541 179.272 176.600 0.219 0.000 0.989 168 E CA 1.325 57.851 56.400 0.210 0.000 0.800 168 E CB -0.675 29.144 29.700 0.199 0.000 0.746 168 E HN 0.469 nan 8.360 nan 0.000 0.452 169 G N 0.556 109.517 108.800 0.268 0.000 2.402 169 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 169 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 169 G C 1.477 176.469 174.900 0.153 0.000 1.162 169 G CA 0.538 45.811 45.100 0.287 0.000 0.777 169 G HN 0.177 nan 8.290 nan 0.000 0.539 170 L N 0.924 122.180 121.223 0.055 0.000 2.083 170 L HA 0.017 4.358 4.340 0.000 0.000 0.209 170 L C 2.116 178.975 176.870 -0.019 0.000 1.083 170 L CA 1.755 56.506 54.840 -0.150 0.000 0.752 170 L CB -0.464 41.298 42.059 -0.493 0.000 0.899 170 L HN 0.074 nan 8.230 nan 0.000 0.433 171 D N -1.430 119.055 120.400 0.141 0.000 2.104 171 D HA -0.272 4.368 4.640 0.000 0.000 0.194 171 D C 1.767 178.132 176.300 0.108 0.000 0.994 171 D CA 1.479 55.615 54.000 0.227 0.000 0.830 171 D CB -0.396 40.542 40.800 0.231 0.000 0.959 171 D HN 0.548 nan 8.370 nan 0.000 0.452 172 W N 1.226 122.447 121.300 -0.132 0.000 2.333 172 W HA -0.196 4.465 4.660 0.001 0.000 0.316 172 W C 2.153 178.565 176.519 -0.179 0.000 1.215 172 W CA 1.092 58.267 57.345 -0.284 0.000 1.278 172 W CB -0.616 28.422 29.460 -0.704 0.000 1.154 172 W HN -0.011 nan 8.180 nan 0.000 0.486 173 L N 0.777 122.003 121.223 0.004 0.000 2.017 173 L HA -0.185 4.155 4.340 0.000 0.000 0.208 173 L C 2.741 179.524 176.870 -0.145 0.000 1.073 173 L CA 2.724 57.475 54.840 -0.147 0.000 0.745 173 L CB -1.605 40.465 42.059 0.017 0.000 0.894 173 L HN 0.125 nan 8.230 nan 0.000 0.432 174 S N -0.482 115.216 115.700 -0.003 0.000 2.359 174 S HA -0.274 4.196 4.470 0.000 0.000 0.224 174 S C 2.078 176.714 174.600 0.060 0.000 1.035 174 S CA 1.746 60.092 58.200 0.244 0.000 1.018 174 S CB -0.718 62.708 63.200 0.376 0.000 0.876 174 S HN 0.732 nan 8.310 nan 0.000 0.448 175 N N -0.184 118.472 118.700 -0.074 0.000 2.166 175 N HA -0.122 4.618 4.740 0.000 0.000 0.186 175 N C 1.532 176.898 175.510 -0.240 0.000 1.019 175 N CA 1.210 54.176 53.050 -0.140 0.000 0.856 175 N CB -0.208 38.183 38.487 -0.161 0.000 0.993 175 N HN 0.471 nan 8.380 nan 0.000 0.426 176 Q N 0.270 119.803 119.800 -0.444 0.000 2.435 176 Q HA 0.079 4.419 4.340 0.000 0.000 0.207 176 Q C 1.767 177.600 176.000 -0.278 0.000 0.956 176 Q CA 0.248 55.748 55.803 -0.504 0.000 0.917 176 Q CB 0.225 28.334 28.738 -1.049 0.000 0.997 176 Q HN 0.501 nan 8.270 nan 0.000 0.497 177 L N -0.078 121.045 121.223 -0.166 0.000 2.567 177 L HA 0.090 4.431 4.340 0.000 0.000 0.225 177 L C 0.709 177.548 176.870 -0.053 0.000 1.119 177 L CA 0.186 54.987 54.840 -0.064 0.000 0.871 177 L CB 0.274 42.355 42.059 0.037 0.000 1.036 177 L HN -0.063 nan 8.230 nan 0.000 0.459 178 R N -0.251 120.210 120.500 -0.065 0.000 2.540 178 R HA 0.218 4.559 4.340 0.000 0.000 0.287 178 R C 0.036 176.303 176.300 -0.055 0.000 0.980 178 R CA -0.247 55.821 56.100 -0.053 0.000 0.966 178 R CB 0.919 31.194 30.300 -0.042 0.000 1.106 178 R HN 0.030 nan 8.270 nan 0.000 0.480 179 N N 0.282 118.956 118.700 -0.043 0.000 2.254 179 N HA -0.034 4.707 4.740 0.000 0.000 0.190 179 N C -0.449 175.041 175.510 -0.033 0.000 1.107 179 N CA -0.103 52.925 53.050 -0.037 0.000 0.869 179 N CB 0.589 39.059 38.487 -0.030 0.000 0.983 179 N HN 0.531 nan 8.380 nan 0.000 0.487 180 Q N -1.177 118.603 119.800 -0.033 0.000 2.756 180 Q HA 0.406 4.746 4.340 0.000 0.000 0.295 180 Q C -1.897 174.087 176.000 -0.028 0.000 0.903 180 Q CA -1.012 54.774 55.803 -0.028 0.000 0.768 180 Q CB 1.529 30.253 28.738 -0.023 0.000 1.472 180 Q HN -0.196 nan 8.270 nan 0.000 0.416 181 K N 0.000 120.386 120.400 -0.024 0.000 2.780 181 K HA 0.000 4.320 4.320 0.000 0.000 0.191 181 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 181 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543