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 2j59_1_C 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 QLRNQ 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 0.000 174.812 174.900 -0.146 0.000 0.946 16 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 17 S N 0.320 115.929 115.700 -0.151 0.000 2.542 17 S HA 0.818 5.288 4.470 0.000 0.000 0.293 17 S C -0.914 173.563 174.600 -0.207 0.000 1.089 17 S CA -0.344 57.759 58.200 -0.162 0.000 0.961 17 S CB 2.032 65.187 63.200 -0.075 0.000 1.062 17 S HN 0.362 nan 8.310 nan 0.000 0.483 18 M N 2.545 121.996 119.600 -0.249 0.000 2.224 18 M HA 0.407 4.887 4.480 0.000 0.000 0.281 18 M C -1.083 175.228 176.300 0.018 0.000 1.025 18 M CA -0.434 54.766 55.300 -0.166 0.000 0.954 18 M CB 1.767 34.175 32.600 -0.321 0.000 1.639 18 M HN 0.649 nan 8.290 nan 0.000 0.461 19 R N 5.031 125.575 120.500 0.073 0.000 2.202 19 R HA 0.534 4.874 4.340 0.000 0.000 0.334 19 R C -1.403 175.005 176.300 0.180 0.000 1.036 19 R CA -0.300 55.898 56.100 0.162 0.000 0.878 19 R CB 0.602 30.984 30.300 0.137 0.000 1.067 19 R HN 0.597 nan 8.270 nan 0.000 0.457 20 I N 5.958 126.681 120.570 0.256 0.000 2.433 20 I HA 0.255 4.425 4.170 0.000 0.000 0.292 20 I C -0.716 175.533 176.117 0.220 0.000 1.001 20 I CA -1.106 60.321 61.300 0.212 0.000 1.119 20 I CB 1.446 39.577 38.000 0.218 0.000 1.289 20 I HN 0.538 nan 8.210 nan 0.000 0.438 21 L N 7.566 128.856 121.223 0.113 0.000 2.287 21 L HA 0.554 4.894 4.340 0.000 0.000 0.287 21 L C -0.513 176.346 176.870 -0.018 0.000 1.022 21 L CA -0.276 54.600 54.840 0.060 0.000 0.814 21 L CB 1.272 43.344 42.059 0.022 0.000 1.217 21 L HN 0.662 nan 8.230 nan 0.000 0.420 22 M N 7.275 126.847 119.600 -0.047 0.000 2.101 22 M HA 0.674 5.154 4.480 0.000 0.000 0.340 22 M C -1.273 174.874 176.300 -0.255 0.000 1.057 22 M CA -0.518 54.715 55.300 -0.112 0.000 0.984 22 M CB 0.921 33.491 32.600 -0.050 0.000 1.560 22 M HN 0.530 nan 8.290 nan 0.000 0.435 23 V N 1.908 121.600 119.914 -0.370 0.000 3.167 23 V HA 1.139 5.259 4.120 0.000 0.000 0.310 23 V C -0.286 175.410 176.094 -0.664 0.000 1.207 23 V CA -0.123 61.758 62.300 -0.697 0.000 1.059 23 V CB 1.347 32.421 31.823 -1.249 0.000 1.079 23 V HN 1.065 nan 8.190 nan 0.000 0.446 24 G N -0.372 108.027 108.800 -0.668 0.000 2.353 24 G HA2 0.316 4.276 3.960 0.000 0.000 0.308 24 G HA3 0.316 4.276 3.960 0.000 0.000 0.308 24 G C -1.315 173.588 174.900 0.005 0.000 1.418 24 G CA -0.753 43.963 45.100 -0.640 0.000 0.966 24 G HN 1.051 nan 8.290 nan 0.000 0.638 25 L N 1.453 122.696 121.223 0.034 0.000 2.499 25 L HA 0.181 4.521 4.340 0.000 0.000 0.281 25 L C 1.125 178.049 176.870 0.090 0.000 1.234 25 L CA -0.385 54.538 54.840 0.139 0.000 0.839 25 L CB 0.212 42.326 42.059 0.093 0.000 1.104 25 L HN 0.817 nan 8.230 nan 0.000 0.500 26 D N 2.068 122.535 120.400 0.110 0.000 2.478 26 D HA 0.002 4.642 4.640 0.000 0.000 0.234 26 D C 0.768 177.093 176.300 0.041 0.000 1.154 26 D CA 0.525 54.572 54.000 0.078 0.000 0.874 26 D CB 0.925 41.768 40.800 0.072 0.000 1.198 26 D HN 0.808 nan 8.370 nan 0.000 0.455 27 A N 1.083 123.922 122.820 0.031 0.000 3.172 27 A HA -0.200 4.120 4.320 0.000 0.000 0.263 27 A C 1.669 179.254 177.584 0.002 0.000 1.215 27 A CA 1.399 53.445 52.037 0.016 0.000 1.065 27 A CB -2.046 16.963 19.000 0.016 0.000 1.148 27 A HN 1.237 nan 8.150 nan 0.000 0.904 28 A N -1.294 121.519 122.820 -0.011 0.000 2.015 28 A HA 0.440 4.760 4.320 0.000 0.000 0.219 28 A C 2.572 180.139 177.584 -0.029 0.000 1.163 28 A CA 2.221 54.237 52.037 -0.034 0.000 0.646 28 A CB -0.548 18.399 19.000 -0.089 0.000 0.806 28 A HN 2.750 nan 8.150 nan 0.000 0.448 29 G N -1.426 107.362 108.800 -0.020 0.000 2.151 29 G HA2 -0.162 3.798 3.960 0.000 0.000 0.140 29 G HA3 -0.162 3.798 3.960 0.000 0.000 0.140 29 G C 0.736 175.629 174.900 -0.012 0.000 1.020 29 G CA 0.469 45.559 45.100 -0.017 0.000 0.688 29 G HN 0.435 nan 8.290 nan 0.000 0.500 30 K N -0.071 120.322 120.400 -0.011 0.000 2.002 30 K HA -0.059 4.261 4.320 0.000 0.000 0.209 30 K C 2.533 179.137 176.600 0.006 0.000 1.048 30 K CA 1.934 58.215 56.287 -0.009 0.000 0.930 30 K CB -0.329 32.149 32.500 -0.035 0.000 0.714 30 K HN 0.296 nan 8.250 nan 0.000 0.438 31 T N 0.882 115.458 114.554 0.037 0.000 2.746 31 T HA -0.119 4.231 4.350 0.000 0.000 0.267 31 T C 1.966 176.742 174.700 0.126 0.000 1.039 31 T CA 1.761 63.921 62.100 0.100 0.000 1.142 31 T CB -0.442 68.509 68.868 0.138 0.000 0.866 31 T HN 0.277 nan 8.240 nan 0.000 0.444 32 T N 2.397 116.995 114.554 0.073 0.000 2.635 32 T HA -0.067 4.283 4.350 0.000 0.000 0.267 32 T C 1.967 176.678 174.700 0.018 0.000 1.040 32 T CA 1.170 63.301 62.100 0.052 0.000 1.156 32 T CB -0.526 68.347 68.868 0.010 0.000 0.863 32 T HN 0.320 nan 8.240 nan 0.000 0.430 33 I N 0.507 121.063 120.570 -0.022 0.000 2.163 33 I HA -0.177 3.993 4.170 0.000 0.000 0.243 33 I C 2.353 178.428 176.117 -0.070 0.000 1.085 33 I CA 0.973 62.236 61.300 -0.061 0.000 1.347 33 I CB -0.380 37.590 38.000 -0.049 0.000 1.044 33 I HN 0.169 nan 8.210 nan 0.000 0.408 34 L N 0.170 121.329 121.223 -0.107 0.000 2.017 34 L HA -0.244 4.096 4.340 0.000 0.000 0.208 34 L C 2.254 178.906 176.870 -0.364 0.000 1.073 34 L CA 2.054 56.733 54.840 -0.268 0.000 0.745 34 L CB -0.841 40.966 42.059 -0.418 0.000 0.894 34 L HN 0.184 nan 8.230 nan 0.000 0.432 35 Y N -0.901 119.394 120.300 -0.009 0.000 2.475 35 Y HA -0.107 4.443 4.550 0.000 0.000 0.289 35 Y C 2.482 178.376 175.900 -0.010 0.000 1.121 35 Y CA 0.952 59.047 58.100 -0.009 0.000 1.257 35 Y CB -0.184 38.268 38.460 -0.014 0.000 1.026 35 Y HN 0.171 nan 8.280 nan 0.000 0.555 36 K N 1.069 121.511 120.400 0.070 0.000 2.063 36 K HA -0.156 4.164 4.320 0.000 0.000 0.208 36 K C 1.656 178.264 176.600 0.014 0.000 1.048 36 K CA 1.540 57.838 56.287 0.018 0.000 0.928 36 K CB -0.554 31.924 32.500 -0.036 0.000 0.713 36 K HN 0.300 nan 8.250 nan 0.000 0.442 37 L N -0.026 121.194 121.223 -0.004 0.000 2.072 37 L HA -0.098 4.242 4.340 0.000 0.000 0.205 37 L C 2.402 179.303 176.870 0.052 0.000 1.079 37 L CA 1.246 56.106 54.840 0.033 0.000 0.752 37 L CB -0.386 41.667 42.059 -0.009 0.000 0.906 37 L HN 0.140 nan 8.230 nan 0.000 0.436 38 K N 0.578 120.982 120.400 0.007 0.000 2.062 38 K HA -0.048 4.272 4.320 0.000 0.000 0.205 38 K C 1.649 178.307 176.600 0.096 0.000 1.051 38 K CA 1.572 57.881 56.287 0.037 0.000 0.941 38 K CB 0.004 32.489 32.500 -0.025 0.000 0.719 38 K HN 0.187 nan 8.250 nan 0.000 0.440 39 L N -1.479 119.820 121.223 0.126 0.000 2.731 39 L HA 0.318 4.658 4.340 0.000 0.000 0.240 39 L C 0.845 177.762 176.870 0.079 0.000 1.120 39 L CA 0.212 55.122 54.840 0.115 0.000 0.913 39 L CB 0.463 42.609 42.059 0.146 0.000 1.213 39 L HN 0.471 nan 8.230 nan 0.000 0.515 40 G N 1.132 109.975 108.800 0.072 0.000 2.168 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 40 G C 0.024 174.941 174.900 0.027 0.000 0.997 40 G CA 0.362 45.489 45.100 0.044 0.000 0.708 40 G HN 0.474 nan 8.290 nan 0.000 0.520 41 E N -1.078 119.146 120.200 0.041 0.000 2.244 41 E HA 0.605 4.955 4.350 0.000 0.000 0.266 41 E C -0.049 176.566 176.600 0.026 0.000 0.914 41 E CA -1.136 55.280 56.400 0.027 0.000 0.794 41 E CB 1.584 31.300 29.700 0.027 0.000 1.210 41 E HN 0.217 nan 8.360 nan 0.000 0.414 42 I N 3.053 123.626 120.570 0.006 0.000 2.269 42 I HA 0.074 4.244 4.170 0.000 0.000 0.293 42 I C 0.130 176.248 176.117 0.001 0.000 1.106 42 I CA -0.571 60.731 61.300 0.003 0.000 1.248 42 I CB 0.032 38.025 38.000 -0.012 0.000 1.444 42 I HN 0.224 nan 8.210 nan 0.000 0.497 43 V N 1.947 121.869 119.914 0.012 0.000 2.953 43 V HA 0.402 4.522 4.120 0.000 0.000 0.304 43 V C 0.642 176.722 176.094 -0.023 0.000 1.073 43 V CA -0.465 61.823 62.300 -0.020 0.000 1.064 43 V CB 0.941 32.728 31.823 -0.060 0.000 1.047 43 V HN 0.590 nan 8.190 nan 0.000 0.478 44 T N 3.629 118.159 114.554 -0.041 0.000 2.901 44 T HA 0.483 4.833 4.350 0.000 0.000 0.301 44 T C 0.364 175.042 174.700 -0.037 0.000 1.012 44 T CA 0.504 62.584 62.100 -0.034 0.000 1.135 44 T CB 0.455 69.301 68.868 -0.038 0.000 0.936 44 T HN 1.281 nan 8.240 nan 0.000 0.539 45 T N 0.312 114.856 114.554 -0.017 0.000 2.906 45 T HA 0.788 5.138 4.350 0.000 0.000 0.295 45 T C -0.394 174.304 174.700 -0.003 0.000 1.075 45 T CA -1.087 61.009 62.100 -0.007 0.000 1.005 45 T CB 1.075 69.954 68.868 0.018 0.000 1.136 45 T HN 0.661 nan 8.240 nan 0.000 0.498 46 I N -1.853 118.718 120.570 0.002 0.000 3.108 46 I HA 0.772 4.942 4.170 0.000 0.000 0.312 46 I C -2.845 173.285 176.117 0.022 0.000 1.095 46 I CA -3.294 58.011 61.300 0.008 0.000 1.000 46 I CB 1.131 39.133 38.000 0.003 0.000 1.229 46 I HN 0.360 nan 8.210 nan 0.000 0.454 47 P HA 0.075 nan 4.420 nan 0.000 0.261 47 P C -0.712 176.618 177.300 0.050 0.000 1.183 47 P CA 0.231 63.357 63.100 0.042 0.000 0.761 47 P CB 0.142 31.867 31.700 0.041 0.000 0.785 48 T N 5.123 119.718 114.554 0.068 0.000 2.743 48 T HA 0.202 4.552 4.350 0.000 0.000 0.290 48 T C 0.553 175.317 174.700 0.106 0.000 0.908 48 T CA -0.113 62.035 62.100 0.080 0.000 1.092 48 T CB -0.204 68.722 68.868 0.096 0.000 0.882 48 T HN 0.164 nan 8.240 nan 0.000 0.531 49 I N 4.348 124.972 120.570 0.091 0.000 2.313 49 I HA 0.483 4.653 4.170 0.000 0.000 0.286 49 I C 1.169 177.370 176.117 0.140 0.000 1.091 49 I CA 0.214 61.581 61.300 0.112 0.000 1.216 49 I CB -0.618 37.430 38.000 0.080 0.000 1.434 49 I HN 0.925 nan 8.210 nan 0.000 0.487 50 G N 6.735 115.670 108.800 0.226 0.000 2.390 50 G HA2 -0.059 3.901 3.960 0.000 0.000 0.202 50 G HA3 -0.059 3.901 3.960 0.000 0.000 0.202 50 G C -0.916 174.246 174.900 0.436 0.000 1.210 50 G CA -0.193 45.114 45.100 0.344 0.000 1.271 50 G HN 0.571 nan 8.290 nan 0.000 0.543 51 F N -0.105 119.969 119.950 0.206 0.000 2.713 51 F HA 0.821 5.348 4.527 0.000 0.000 0.311 51 F C -1.268 174.615 175.800 0.138 0.000 1.141 51 F CA -1.458 56.652 58.000 0.184 0.000 0.939 51 F CB 1.189 40.389 39.000 0.333 0.000 1.325 51 F HN 0.518 nan 8.300 nan 0.000 0.453 52 N N 0.949 119.759 118.700 0.182 0.000 2.269 52 N HA 0.630 5.370 4.740 0.000 0.000 0.304 52 N C -1.919 173.663 175.510 0.119 0.000 1.072 52 N CA -0.650 52.446 53.050 0.078 0.000 0.802 52 N CB 2.854 41.433 38.487 0.152 0.000 1.348 52 N HN 0.691 nan 8.380 nan 0.000 0.484 53 V N 1.350 121.246 119.914 -0.030 0.000 2.577 53 V HA 0.473 4.593 4.120 0.000 0.000 0.303 53 V C -1.306 174.652 176.094 -0.227 0.000 1.042 53 V CA -0.366 61.747 62.300 -0.311 0.000 0.872 53 V CB 1.699 32.981 31.823 -0.901 0.000 0.998 53 V HN 0.555 nan 8.190 nan 0.000 0.423 54 E N 3.059 123.123 120.200 -0.227 0.000 2.367 54 E HA 0.469 4.819 4.350 0.000 0.000 0.273 54 E C -1.020 175.523 176.600 -0.095 0.000 0.903 54 E CA -0.612 55.704 56.400 -0.140 0.000 0.764 54 E CB 2.369 31.969 29.700 -0.168 0.000 1.252 54 E HN 0.633 nan 8.360 nan 0.000 0.446 55 T N 0.961 115.494 114.554 -0.035 0.000 2.767 55 T HA 0.391 4.742 4.350 0.000 0.000 0.288 55 T C -0.095 174.637 174.700 0.053 0.000 0.963 55 T CA -0.444 61.669 62.100 0.022 0.000 1.019 55 T CB 0.726 69.611 68.868 0.027 0.000 0.923 55 T HN 0.077 nan 8.240 nan 0.000 0.468 56 V N 4.453 124.434 119.914 0.111 0.000 2.357 56 V HA 0.293 4.413 4.120 0.000 0.000 0.284 56 V C 0.068 176.301 176.094 0.232 0.000 1.018 56 V CA -0.934 61.446 62.300 0.133 0.000 0.841 56 V CB 1.519 33.393 31.823 0.084 0.000 0.991 56 V HN 0.777 nan 8.190 nan 0.000 0.437 57 E N 4.316 124.622 120.200 0.178 0.000 2.194 57 E HA 0.322 4.672 4.350 0.000 0.000 0.284 57 E C -1.307 175.437 176.600 0.241 0.000 1.035 57 E CA -0.202 56.307 56.400 0.181 0.000 0.836 57 E CB 1.830 31.585 29.700 0.092 0.000 1.070 57 E HN 0.646 nan 8.360 nan 0.000 0.401 58 Y N 1.821 122.209 120.300 0.147 0.000 2.330 58 Y HA 0.115 4.665 4.550 0.000 0.000 0.324 58 Y C -0.357 175.596 175.900 0.088 0.000 1.093 58 Y CA -0.761 57.382 58.100 0.072 0.000 1.103 58 Y CB 0.977 39.458 38.460 0.034 0.000 1.183 58 Y HN 0.497 nan 8.280 nan 0.000 0.433 59 K N 5.734 125.867 120.400 -0.445 0.000 3.278 59 K HA -0.421 3.899 4.320 0.000 0.000 0.270 59 K C 0.322 176.856 176.600 -0.111 0.000 0.955 59 K CA 1.291 57.380 56.287 -0.329 0.000 0.723 59 K CB -1.067 31.178 32.500 -0.425 0.000 1.382 59 K HN 0.978 nan 8.250 nan 0.000 0.461 60 N N -0.772 117.883 118.700 -0.075 0.000 2.800 60 N HA -0.218 4.522 4.740 0.000 0.000 0.250 60 N C -0.710 174.765 175.510 -0.059 0.000 1.078 60 N CA 0.949 53.967 53.050 -0.054 0.000 0.804 60 N CB -0.377 38.074 38.487 -0.060 0.000 1.135 60 N HN 0.419 nan 8.380 nan 0.000 0.565 61 I N 0.779 121.325 120.570 -0.041 0.000 2.465 61 I HA 0.151 4.321 4.170 0.000 0.000 0.291 61 I C 0.213 176.252 176.117 -0.130 0.000 1.014 61 I CA -0.567 60.626 61.300 -0.179 0.000 1.093 61 I CB 1.869 39.623 38.000 -0.410 0.000 1.267 61 I HN -0.041 nan 8.210 nan 0.000 0.431 62 S N 6.419 122.017 115.700 -0.170 0.000 2.409 62 S HA 0.460 4.930 4.470 0.000 0.000 0.308 62 S C -0.657 173.872 174.600 -0.119 0.000 1.080 62 S CA -0.455 57.711 58.200 -0.057 0.000 1.081 62 S CB -0.284 62.898 63.200 -0.030 0.000 1.009 62 S HN 0.301 nan 8.310 nan 0.000 0.502 63 F N 3.516 123.489 119.950 0.039 0.000 2.413 63 F HA 0.240 4.767 4.527 0.000 0.000 0.359 63 F C 1.218 177.036 175.800 0.030 0.000 1.122 63 F CA -0.398 57.625 58.000 0.038 0.000 1.160 63 F CB 1.015 40.035 39.000 0.033 0.000 1.146 63 F HN 0.277 nan 8.300 nan 0.000 0.514 64 T N 4.265 118.928 114.554 0.182 0.000 2.723 64 T HA 0.353 4.703 4.350 0.000 0.000 0.297 64 T C -0.104 174.696 174.700 0.167 0.000 0.925 64 T CA -0.413 61.762 62.100 0.125 0.000 1.030 64 T CB 0.392 69.343 68.868 0.137 0.000 0.905 64 T HN 0.184 nan 8.240 nan 0.000 0.502 65 V N 4.627 124.574 119.914 0.055 0.000 2.347 65 V HA 0.312 4.432 4.120 0.000 0.000 0.280 65 V C -0.638 175.445 176.094 -0.018 0.000 1.021 65 V CA -1.138 61.210 62.300 0.079 0.000 0.847 65 V CB 0.712 32.549 31.823 0.023 0.000 0.990 65 V HN 0.844 nan 8.190 nan 0.000 0.444 66 W N 3.048 124.363 121.300 0.024 0.000 2.387 66 W HA 0.426 5.086 4.660 0.000 0.000 0.310 66 W C 0.263 176.743 176.519 -0.065 0.000 1.181 66 W CA -0.530 56.822 57.345 0.011 0.000 1.333 66 W CB 0.579 30.027 29.460 -0.020 0.000 1.286 66 W HN 0.577 nan 8.180 nan 0.000 0.455 67 D N 3.308 123.783 120.400 0.125 0.000 2.359 67 D HA 0.342 4.982 4.640 0.000 0.000 0.230 67 D C -1.149 175.192 176.300 0.068 0.000 1.118 67 D CA -0.179 53.847 54.000 0.043 0.000 0.844 67 D CB 0.907 41.715 40.800 0.014 0.000 1.059 67 D HN 0.056 nan 8.370 nan 0.000 0.493 68 V N 3.778 123.649 119.914 -0.071 0.000 2.495 68 V HA 0.638 4.758 4.120 0.000 0.000 0.298 68 V C 1.194 177.300 176.094 0.022 0.000 1.031 68 V CA -0.868 61.364 62.300 -0.115 0.000 0.871 68 V CB 1.699 33.194 31.823 -0.548 0.000 0.988 68 V HN 0.717 nan 8.190 nan 0.000 0.432 69 G N 2.777 111.685 108.800 0.180 0.000 2.414 69 G HA2 0.380 4.340 3.960 0.000 0.000 0.236 69 G HA3 0.380 4.340 3.960 0.000 0.000 0.236 69 G C 0.872 176.018 174.900 0.410 0.000 1.293 69 G CA 0.340 45.579 45.100 0.232 0.000 0.869 69 G HN 1.115 nan 8.290 nan 0.000 0.556 70 G N 1.378 110.378 108.800 0.333 0.000 3.277 70 G HA2 0.273 4.233 3.960 0.000 0.000 0.243 70 G HA3 0.273 4.233 3.960 0.000 0.000 0.243 70 G C 0.646 175.676 174.900 0.217 0.000 1.107 70 G CA -0.522 44.846 45.100 0.448 0.000 0.771 70 G HN 0.509 nan 8.290 nan 0.000 0.544 71 L N 1.789 123.098 121.223 0.143 0.000 2.485 71 L HA 0.052 4.392 4.340 0.000 0.000 0.275 71 L C 1.880 178.754 176.870 0.007 0.000 1.207 71 L CA -0.475 54.405 54.840 0.067 0.000 0.855 71 L CB 0.870 42.965 42.059 0.060 0.000 1.114 71 L HN 0.306 nan 8.230 nan 0.000 0.485 72 D N 2.473 122.860 120.400 -0.020 0.000 2.149 72 D HA -0.252 4.388 4.640 0.000 0.000 0.194 72 D C 1.331 177.577 176.300 -0.090 0.000 1.001 72 D CA 1.663 55.618 54.000 -0.075 0.000 0.849 72 D CB -0.103 40.667 40.800 -0.050 0.000 0.939 72 D HN 0.400 nan 8.370 nan 0.000 0.449 73 K N 0.498 120.873 120.400 -0.042 0.000 2.211 73 K HA -0.054 4.267 4.320 0.000 0.000 0.204 73 K C 2.261 178.841 176.600 -0.032 0.000 1.047 73 K CA 1.071 57.340 56.287 -0.030 0.000 0.935 73 K CB -0.276 32.223 32.500 -0.001 0.000 0.728 73 K HN 0.600 nan 8.250 nan 0.000 0.452 74 I N -3.004 117.552 120.570 -0.024 0.000 4.018 74 I HA 0.152 4.322 4.170 0.000 0.000 0.337 74 I C 1.620 177.678 176.117 -0.098 0.000 1.327 74 I CA -0.234 61.074 61.300 0.013 0.000 1.100 74 I CB 0.139 38.210 38.000 0.119 0.000 1.025 74 I HN -0.170 nan 8.210 nan 0.000 0.396 75 R N 1.873 122.168 120.500 -0.342 0.000 2.105 75 R HA -0.061 4.279 4.340 0.000 0.000 0.239 75 R C -0.465 175.474 176.300 -0.601 0.000 1.135 75 R CA 1.657 57.209 56.100 -0.914 0.000 0.967 75 R CB -1.635 28.076 30.300 -0.983 0.000 0.861 75 R HN 0.378 nan 8.270 nan 0.000 0.442 76 P HA -0.160 nan 4.420 nan 0.000 0.220 76 P C 0.830 178.032 177.300 -0.163 0.000 1.144 76 P CA 1.224 64.210 63.100 -0.191 0.000 0.800 76 P CB 0.002 31.640 31.700 -0.102 0.000 0.772 77 L N -3.373 117.837 121.223 -0.020 0.000 2.395 77 L HA -0.053 4.287 4.340 0.000 0.000 0.218 77 L C 2.069 179.090 176.870 0.252 0.000 1.130 77 L CA 0.512 55.447 54.840 0.159 0.000 0.826 77 L CB -0.743 41.516 42.059 0.333 0.000 0.941 77 L HN 0.047 nan 8.230 nan 0.000 0.451 78 W N 1.459 122.747 121.300 -0.020 0.000 2.318 78 W HA -0.225 4.436 4.660 0.000 0.000 0.313 78 W C 2.790 178.995 176.519 -0.523 0.000 1.221 78 W CA 1.487 58.825 57.345 -0.012 0.000 1.266 78 W CB -0.854 28.640 29.460 0.055 0.000 1.150 78 W HN 0.291 nan 8.180 nan 0.000 0.496 79 R N -0.375 119.632 120.500 -0.821 0.000 2.241 79 R HA -0.141 4.199 4.340 0.000 0.000 0.224 79 R C 1.367 177.121 176.300 -0.909 0.000 1.101 79 R CA 1.961 57.056 56.100 -1.675 0.000 0.995 79 R CB -1.367 28.345 30.300 -0.981 0.000 0.870 79 R HN 0.283 nan 8.270 nan 0.000 0.463 80 H N -1.180 117.660 119.070 -0.383 0.000 2.556 80 H HA 0.023 4.579 4.556 0.000 0.000 0.268 80 H C 0.337 175.381 175.328 -0.473 0.000 0.996 80 H CA 0.732 56.556 56.048 -0.374 0.000 1.157 80 H CB 0.149 29.680 29.762 -0.384 0.000 1.355 80 H HN 0.321 nan 8.280 nan 0.000 0.597 81 Y N -1.892 118.299 120.300 -0.181 0.000 2.467 81 Y HA 0.055 4.605 4.550 0.000 0.000 0.250 81 Y C 1.069 176.969 175.900 0.000 0.000 1.155 81 Y CA -0.514 57.463 58.100 -0.204 0.000 1.249 81 Y CB 0.315 38.649 38.460 -0.209 0.000 1.146 81 Y HN 0.153 nan 8.280 nan 0.000 0.524 82 F N 0.739 120.700 119.950 0.017 0.000 2.113 82 F HA -0.123 4.404 4.527 0.000 0.000 0.297 82 F C 1.572 177.352 175.800 -0.034 0.000 1.103 82 F CA 0.609 58.610 58.000 0.002 0.000 1.248 82 F CB -1.020 37.992 39.000 0.020 0.000 0.999 82 F HN 0.043 nan 8.300 nan 0.000 0.475 83 Q N 1.563 121.455 119.800 0.155 0.000 2.269 83 Q HA -0.113 4.227 4.340 0.000 0.000 0.300 83 Q C 0.348 176.354 176.000 0.010 0.000 1.070 83 Q CA 0.509 56.346 55.803 0.057 0.000 0.957 83 Q CB 0.077 28.823 28.738 0.013 0.000 1.131 83 Q HN 0.377 nan 8.270 nan 0.000 0.377 84 N N 1.378 120.085 118.700 0.013 0.000 2.909 84 N HA -0.146 4.594 4.740 0.000 0.000 0.242 84 N C -0.978 174.536 175.510 0.007 0.000 0.975 84 N CA 1.314 54.365 53.050 0.003 0.000 0.921 84 N CB -1.564 36.919 38.487 -0.006 0.000 1.112 84 N HN 0.546 nan 8.380 nan 0.000 0.581 85 T N 1.469 116.029 114.554 0.010 0.000 2.867 85 T HA 0.090 4.440 4.350 0.000 0.000 0.297 85 T C 1.628 176.335 174.700 0.012 0.000 0.989 85 T CA 0.332 62.441 62.100 0.016 0.000 1.159 85 T CB 1.133 70.007 68.868 0.009 0.000 0.928 85 T HN 0.179 nan 8.240 nan 0.000 0.538 86 Q N 1.633 121.449 119.800 0.027 0.000 2.349 86 Q HA 0.229 4.569 4.340 0.000 0.000 0.209 86 Q C 1.158 177.175 176.000 0.028 0.000 0.920 86 Q CA -0.029 55.784 55.803 0.016 0.000 0.901 86 Q CB 0.622 29.364 28.738 0.007 0.000 1.021 86 Q HN 0.749 nan 8.270 nan 0.000 0.519 87 G N 0.504 109.340 108.800 0.060 0.000 2.617 87 G HA2 0.541 4.501 3.960 0.000 0.000 0.306 87 G HA3 0.541 4.501 3.960 0.000 0.000 0.306 87 G C -1.959 172.982 174.900 0.068 0.000 1.360 87 G CA -0.437 44.714 45.100 0.085 0.000 0.983 87 G HN -0.047 nan 8.290 nan 0.000 0.496 88 L N 2.455 123.712 121.223 0.058 0.000 2.287 88 L HA 0.605 4.945 4.340 0.000 0.000 0.287 88 L C -0.285 176.590 176.870 0.007 0.000 1.022 88 L CA -0.755 54.092 54.840 0.011 0.000 0.814 88 L CB 1.327 43.370 42.059 -0.028 0.000 1.217 88 L HN 0.423 nan 8.230 nan 0.000 0.420 89 I N 4.991 125.537 120.570 -0.040 0.000 2.312 89 I HA 0.240 4.410 4.170 0.000 0.000 0.290 89 I C -0.948 175.135 176.117 -0.057 0.000 1.008 89 I CA -0.412 60.813 61.300 -0.125 0.000 1.226 89 I CB 0.995 38.872 38.000 -0.205 0.000 1.371 89 I HN 0.464 nan 8.210 nan 0.000 0.468 90 F N 7.757 127.599 119.950 -0.180 0.000 2.388 90 F HA 0.500 5.027 4.527 0.000 0.000 0.358 90 F C -0.420 175.343 175.800 -0.062 0.000 1.122 90 F CA -0.588 57.336 58.000 -0.127 0.000 1.056 90 F CB 1.019 39.954 39.000 -0.109 0.000 1.155 90 F HN 0.048 nan 8.300 nan 0.000 0.461 91 V N 6.898 126.564 119.914 -0.413 0.000 2.407 91 V HA 0.473 4.593 4.120 0.000 0.000 0.278 91 V C -0.422 175.487 176.094 -0.308 0.000 1.037 91 V CA -0.718 61.470 62.300 -0.185 0.000 0.900 91 V CB 1.226 33.006 31.823 -0.072 0.000 0.983 91 V HN 0.530 nan 8.190 nan 0.000 0.459 92 V N 3.049 122.920 119.914 -0.071 0.000 2.555 92 V HA 0.383 4.503 4.120 0.000 0.000 0.302 92 V C -0.250 175.845 176.094 0.001 0.000 1.038 92 V CA -0.740 61.547 62.300 -0.022 0.000 0.887 92 V CB 2.056 33.938 31.823 0.098 0.000 0.991 92 V HN 0.876 nan 8.190 nan 0.000 0.434 93 D N 2.656 123.054 120.400 -0.003 0.000 2.344 93 D HA 0.127 4.767 4.640 0.000 0.000 0.253 93 D C 1.084 177.393 176.300 0.015 0.000 1.255 93 D CA 0.212 54.214 54.000 0.003 0.000 0.894 93 D CB 1.382 42.182 40.800 0.001 0.000 1.067 93 D HN 0.500 nan 8.370 nan 0.000 0.492 94 S N 3.251 118.959 115.700 0.013 0.000 2.515 94 S HA -0.105 4.365 4.470 0.000 0.000 0.231 94 S C 1.606 176.212 174.600 0.010 0.000 0.987 94 S CA 0.026 58.236 58.200 0.016 0.000 0.936 94 S CB -0.081 63.126 63.200 0.012 0.000 0.766 94 S HN 0.647 nan 8.310 nan 0.000 0.528 95 N N 1.248 119.952 118.700 0.007 0.000 2.422 95 N HA -0.068 4.672 4.740 0.000 0.000 0.181 95 N C -0.290 175.225 175.510 0.008 0.000 1.080 95 N CA 0.406 53.459 53.050 0.005 0.000 0.893 95 N CB 0.170 38.657 38.487 0.001 0.000 0.973 95 N HN 0.129 nan 8.380 nan 0.000 0.456 96 D N 1.012 121.420 120.400 0.013 0.000 2.564 96 D HA 0.144 4.784 4.640 0.000 0.000 0.226 96 D C 0.883 177.195 176.300 0.020 0.000 1.149 96 D CA -0.283 53.727 54.000 0.016 0.000 0.994 96 D CB 0.197 41.008 40.800 0.019 0.000 1.029 96 D HN 0.138 nan 8.370 nan 0.000 0.517 97 R N 0.810 121.319 120.500 0.015 0.000 2.148 97 R HA -0.051 4.289 4.340 0.000 0.000 0.227 97 R C 1.579 177.888 176.300 0.016 0.000 1.103 97 R CA 0.811 56.920 56.100 0.015 0.000 0.983 97 R CB 0.336 30.642 30.300 0.010 0.000 0.874 97 R HN 0.423 nan 8.270 nan 0.000 0.451 98 E N 0.286 120.495 120.200 0.015 0.000 2.150 98 E HA -0.127 4.223 4.350 0.000 0.000 0.193 98 E C 1.427 178.039 176.600 0.020 0.000 0.985 98 E CA 0.865 57.273 56.400 0.015 0.000 0.814 98 E CB 0.193 29.900 29.700 0.012 0.000 0.752 98 E HN 0.263 nan 8.360 nan 0.000 0.466 99 R N -0.051 120.465 120.500 0.026 0.000 2.437 99 R HA 0.113 4.453 4.340 0.000 0.000 0.257 99 R C 1.928 178.259 176.300 0.051 0.000 0.927 99 R CA -0.079 56.043 56.100 0.036 0.000 1.078 99 R CB 0.570 30.893 30.300 0.039 0.000 1.161 99 R HN -0.005 nan 8.270 nan 0.000 0.529 100 V N 1.763 121.704 119.914 0.044 0.000 2.392 100 V HA -0.298 3.822 4.120 0.000 0.000 0.249 100 V C 1.746 177.870 176.094 0.050 0.000 1.059 100 V CA 2.301 64.633 62.300 0.054 0.000 1.051 100 V CB -0.316 31.529 31.823 0.037 0.000 0.658 100 V HN 0.332 nan 8.190 nan 0.000 0.455 101 N N -0.116 118.603 118.700 0.032 0.000 2.188 101 N HA -0.201 4.539 4.740 0.000 0.000 0.184 101 N C 1.879 177.408 175.510 0.032 0.000 1.018 101 N CA 1.756 54.819 53.050 0.021 0.000 0.858 101 N CB -0.229 38.264 38.487 0.010 0.000 0.989 101 N HN 0.684 nan 8.380 nan 0.000 0.426 102 E N -0.265 119.962 120.200 0.045 0.000 2.051 102 E HA -0.185 4.165 4.350 0.000 0.000 0.192 102 E C 1.827 178.491 176.600 0.106 0.000 0.991 102 E CA 1.122 57.556 56.400 0.056 0.000 0.799 102 E CB -0.226 29.504 29.700 0.050 0.000 0.748 102 E HN 0.454 nan 8.360 nan 0.000 0.449 103 A N 1.758 124.670 122.820 0.153 0.000 1.892 103 A HA -0.259 4.061 4.320 0.000 0.000 0.218 103 A C 2.242 179.951 177.584 0.209 0.000 1.188 103 A CA 1.829 54.046 52.037 0.300 0.000 0.631 103 A CB -0.721 18.469 19.000 0.316 0.000 0.822 103 A HN 0.286 nan 8.150 nan 0.000 0.447 104 R N -0.122 120.419 120.500 0.068 0.000 2.083 104 R HA -0.180 4.161 4.340 0.000 0.000 0.237 104 R C 2.048 178.316 176.300 -0.054 0.000 1.137 104 R CA 1.850 57.921 56.100 -0.049 0.000 0.951 104 R CB -0.357 29.914 30.300 -0.049 0.000 0.851 104 R HN 0.708 nan 8.270 nan 0.000 0.434 105 E N 0.001 120.200 120.200 -0.002 0.000 2.058 105 E HA -0.199 4.151 4.350 0.000 0.000 0.194 105 E C 1.967 178.579 176.600 0.020 0.000 0.997 105 E CA 1.227 57.627 56.400 -0.000 0.000 0.801 105 E CB -0.011 29.694 29.700 0.009 0.000 0.746 105 E HN 0.407 nan 8.360 nan 0.000 0.450 106 E N 0.674 120.925 120.200 0.085 0.000 2.106 106 E HA -0.157 4.193 4.350 0.000 0.000 0.192 106 E C 2.208 178.909 176.600 0.169 0.000 0.984 106 E CA 0.452 56.954 56.400 0.171 0.000 0.806 106 E CB -0.228 29.667 29.700 0.325 0.000 0.750 106 E HN 0.156 nan 8.360 nan 0.000 0.458 107 L N 0.739 121.917 121.223 -0.074 0.000 1.994 107 L HA -0.156 4.184 4.340 0.000 0.000 0.208 107 L C 2.182 178.932 176.870 -0.200 0.000 1.071 107 L CA 1.621 56.215 54.840 -0.409 0.000 0.745 107 L CB -0.479 41.032 42.059 -0.914 0.000 0.892 107 L HN 0.020 nan 8.230 nan 0.000 0.431 108 M N -0.632 118.878 119.600 -0.151 0.000 2.086 108 M HA -0.177 4.303 4.480 0.000 0.000 0.261 108 M C 2.417 178.697 176.300 -0.033 0.000 1.067 108 M CA 1.584 56.824 55.300 -0.101 0.000 1.116 108 M CB -1.319 31.228 32.600 -0.088 0.000 1.348 108 M HN 0.278 nan 8.290 nan 0.000 0.407 109 R N -0.186 120.318 120.500 0.008 0.000 2.096 109 R HA -0.187 4.153 4.340 0.000 0.000 0.240 109 R C 2.317 178.681 176.300 0.107 0.000 1.139 109 R CA 1.977 58.108 56.100 0.051 0.000 0.952 109 R CB -0.602 29.732 30.300 0.056 0.000 0.854 109 R HN 0.427 nan 8.270 nan 0.000 0.436 110 M N 0.878 120.573 119.600 0.158 0.000 2.067 110 M HA -0.171 4.309 4.480 0.000 0.000 0.260 110 M C 1.898 178.204 176.300 0.011 0.000 1.069 110 M CA 1.773 57.209 55.300 0.228 0.000 1.117 110 M CB -0.076 32.703 32.600 0.297 0.000 1.334 110 M HN 0.115 nan 8.290 nan 0.000 0.407 111 L N 0.410 121.598 121.223 -0.058 0.000 2.275 111 L HA -0.079 4.261 4.340 0.000 0.000 0.215 111 L C 2.615 179.461 176.870 -0.040 0.000 1.119 111 L CA 0.676 55.459 54.840 -0.096 0.000 0.790 111 L CB -0.899 41.093 42.059 -0.112 0.000 0.919 111 L HN 0.465 nan 8.230 nan 0.000 0.443 112 A N -0.943 121.877 122.820 -0.001 0.000 2.168 112 A HA -0.047 4.273 4.320 0.000 0.000 0.215 112 A C 0.838 178.449 177.584 0.045 0.000 1.152 112 A CA 0.590 52.640 52.037 0.021 0.000 0.716 112 A CB -0.199 18.816 19.000 0.025 0.000 0.794 112 A HN 0.224 nan 8.150 nan 0.000 0.465 113 E N 0.452 120.694 120.200 0.072 0.000 2.223 113 E HA 0.098 4.448 4.350 0.000 0.000 0.282 113 E C -0.380 176.263 176.600 0.072 0.000 1.046 113 E CA -0.136 56.339 56.400 0.125 0.000 0.857 113 E CB 1.155 31.053 29.700 0.329 0.000 1.055 113 E HN 0.336 nan 8.360 nan 0.000 0.409 114 D N 2.448 122.889 120.400 0.068 0.000 2.310 114 D HA -0.138 4.502 4.640 0.000 0.000 0.212 114 D C 1.309 177.634 176.300 0.042 0.000 0.965 114 D CA 0.717 54.741 54.000 0.039 0.000 0.879 114 D CB 0.482 41.300 40.800 0.030 0.000 0.921 114 D HN 0.381 nan 8.370 nan 0.000 0.510 115 E N 0.109 120.361 120.200 0.087 0.000 2.409 115 E HA -0.135 4.215 4.350 0.000 0.000 0.198 115 E C 1.496 178.115 176.600 0.031 0.000 1.024 115 E CA 0.456 56.910 56.400 0.090 0.000 0.861 115 E CB -0.312 29.485 29.700 0.162 0.000 0.788 115 E HN 0.434 nan 8.360 nan 0.000 0.521 116 L N 1.543 122.736 121.223 -0.050 0.000 2.700 116 L HA 0.229 4.569 4.340 0.000 0.000 0.234 116 L C 2.424 179.254 176.870 -0.067 0.000 1.156 116 L CA -0.211 54.548 54.840 -0.134 0.000 0.946 116 L CB -0.100 41.754 42.059 -0.342 0.000 1.216 116 L HN 0.050 nan 8.230 nan 0.000 0.493 117 R N -0.482 120.003 120.500 -0.026 0.000 2.117 117 R HA -0.181 4.159 4.340 0.000 0.000 0.243 117 R C 0.435 176.737 176.300 0.004 0.000 1.143 117 R CA 1.824 57.921 56.100 -0.006 0.000 0.968 117 R CB -0.294 30.005 30.300 -0.002 0.000 0.863 117 R HN 0.243 nan 8.270 nan 0.000 0.444 118 D N 0.576 120.975 120.400 -0.002 0.000 2.369 118 D HA 0.219 4.859 4.640 0.000 0.000 0.211 118 D C -0.069 176.234 176.300 0.004 0.000 1.077 118 D CA 0.349 54.351 54.000 0.004 0.000 0.842 118 D CB 0.836 41.635 40.800 -0.003 0.000 0.947 118 D HN 0.387 nan 8.370 nan 0.000 0.509 119 A N 1.143 123.961 122.820 -0.004 0.000 2.401 119 A HA 0.420 4.740 4.320 0.000 0.000 0.259 119 A C 0.700 178.312 177.584 0.048 0.000 1.103 119 A CA -0.517 51.522 52.037 0.004 0.000 0.789 119 A CB 0.487 19.467 19.000 -0.033 0.000 1.035 119 A HN 0.043 nan 8.150 nan 0.000 0.491 120 V N 0.975 120.936 119.914 0.078 0.000 2.953 120 V HA 0.654 4.774 4.120 0.000 0.000 0.304 120 V C -0.091 176.163 176.094 0.266 0.000 1.073 120 V CA -0.783 61.631 62.300 0.190 0.000 1.064 120 V CB 1.042 32.933 31.823 0.114 0.000 1.047 120 V HN 0.887 nan 8.190 nan 0.000 0.478 121 L N 4.332 125.788 121.223 0.388 0.000 2.319 121 L HA 0.680 5.020 4.340 0.000 0.000 0.281 121 L C -0.807 176.157 176.870 0.156 0.000 1.005 121 L CA -0.542 54.436 54.840 0.230 0.000 0.828 121 L CB 1.201 43.333 42.059 0.121 0.000 1.227 121 L HN 0.846 nan 8.230 nan 0.000 0.415 122 L N 6.530 127.792 121.223 0.066 0.000 2.272 122 L HA 0.615 4.955 4.340 0.000 0.000 0.289 122 L C -1.010 175.738 176.870 -0.203 0.000 1.032 122 L CA -0.193 54.541 54.840 -0.177 0.000 0.810 122 L CB 1.622 43.576 42.059 -0.175 0.000 1.205 122 L HN 0.407 nan 8.230 nan 0.000 0.422 123 V N 6.047 125.874 119.914 -0.146 0.000 2.370 123 V HA 0.362 4.482 4.120 0.000 0.000 0.279 123 V C -0.418 175.677 176.094 0.001 0.000 1.029 123 V CA -0.325 61.955 62.300 -0.033 0.000 0.870 123 V CB 0.950 32.783 31.823 0.016 0.000 0.984 123 V HN 0.477 nan 8.190 nan 0.000 0.451 124 F N 3.421 123.394 119.950 0.038 0.000 2.371 124 F HA 0.570 5.097 4.527 0.000 0.000 0.363 124 F C 0.752 176.552 175.800 0.000 0.000 1.122 124 F CA -1.405 56.599 58.000 0.006 0.000 1.129 124 F CB 1.276 40.264 39.000 -0.020 0.000 1.173 124 F HN 0.533 nan 8.300 nan 0.000 0.489 125 A N 4.169 127.108 122.820 0.199 0.000 2.807 125 A HA 0.282 4.602 4.320 0.000 0.000 0.307 125 A C 0.360 177.975 177.584 0.053 0.000 1.532 125 A CA -0.348 51.748 52.037 0.098 0.000 1.215 125 A CB -0.801 18.237 19.000 0.062 0.000 1.127 125 A HN 0.672 nan 8.150 nan 0.000 0.543 126 N N 1.223 119.945 118.700 0.036 0.000 2.434 126 N HA 0.273 5.013 4.740 0.000 0.000 0.266 126 N C 0.059 175.555 175.510 -0.023 0.000 1.223 126 N CA -0.039 52.999 53.050 -0.019 0.000 0.972 126 N CB 0.270 38.741 38.487 -0.028 0.000 1.207 126 N HN 0.500 nan 8.380 nan 0.000 0.525 127 K N -0.167 120.208 120.400 -0.041 0.000 3.167 127 K HA -0.186 4.134 4.320 0.000 0.000 0.272 127 K C 0.067 176.653 176.600 -0.025 0.000 1.137 127 K CA 0.172 56.441 56.287 -0.031 0.000 0.800 127 K CB -1.122 31.366 32.500 -0.020 0.000 1.253 127 K HN 0.574 nan 8.250 nan 0.000 0.497 128 Q N 0.925 120.707 119.800 -0.030 0.000 2.291 128 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 128 Q C 1.694 177.681 176.000 -0.022 0.000 0.970 128 Q CA 1.959 57.749 55.803 -0.023 0.000 0.876 128 Q CB -0.081 28.642 28.738 -0.025 0.000 0.935 128 Q HN 0.669 nan 8.270 nan 0.000 0.455 129 D N -0.364 120.019 120.400 -0.028 0.000 2.263 129 D HA -0.142 4.498 4.640 0.000 0.000 0.208 129 D C 0.585 176.874 176.300 -0.018 0.000 0.971 129 D CA 0.262 54.247 54.000 -0.025 0.000 0.867 129 D CB -0.154 40.627 40.800 -0.030 0.000 0.929 129 D HN 0.203 nan 8.370 nan 0.000 0.492 130 L N 1.310 122.524 121.223 -0.016 0.000 2.397 130 L HA 0.254 4.594 4.340 0.000 0.000 0.271 130 L C -2.033 174.832 176.870 -0.008 0.000 1.148 130 L CA -1.962 52.871 54.840 -0.012 0.000 0.825 130 L CB 0.559 42.612 42.059 -0.010 0.000 1.117 130 L HN -0.251 nan 8.230 nan 0.000 0.456 131 P HA -0.100 nan 4.420 nan 0.000 0.262 131 P C 0.294 177.592 177.300 -0.003 0.000 1.182 131 P CA 0.442 63.539 63.100 -0.005 0.000 0.761 131 P CB 0.218 31.916 31.700 -0.004 0.000 0.795 132 N N 0.581 119.279 118.700 -0.002 0.000 2.681 132 N HA -0.269 4.471 4.740 0.000 0.000 0.250 132 N C -0.224 175.286 175.510 0.000 0.000 1.133 132 N CA 0.027 53.077 53.050 -0.001 0.000 0.732 132 N CB -0.544 37.943 38.487 0.000 0.000 1.107 132 N HN 0.596 nan 8.380 nan 0.000 0.559 133 A N 0.817 123.636 122.820 -0.001 0.000 2.565 133 A HA 0.182 4.502 4.320 0.000 0.000 0.237 133 A C 0.930 178.516 177.584 0.003 0.000 1.053 133 A CA 0.318 52.356 52.037 0.000 0.000 0.755 133 A CB 0.211 19.210 19.000 -0.003 0.000 0.980 133 A HN 0.416 nan 8.150 nan 0.000 0.506 134 M N 3.106 122.709 119.600 0.006 0.000 2.252 134 M HA 0.010 4.490 4.480 0.000 0.000 0.348 134 M C 0.749 177.053 176.300 0.007 0.000 1.334 134 M CA -0.105 55.199 55.300 0.007 0.000 1.071 134 M CB -0.075 32.531 32.600 0.010 0.000 1.763 134 M HN 0.914 nan 8.290 nan 0.000 0.452 135 N N 2.906 121.609 118.700 0.006 0.000 2.347 135 N HA 0.293 5.033 4.740 0.000 0.000 0.253 135 N C 0.666 176.180 175.510 0.007 0.000 1.274 135 N CA -0.054 53.000 53.050 0.005 0.000 0.941 135 N CB 0.271 38.761 38.487 0.004 0.000 1.200 135 N HN 0.661 nan 8.380 nan 0.000 0.514 136 A N -0.128 122.695 122.820 0.004 0.000 1.940 136 A HA -0.077 4.243 4.320 0.000 0.000 0.219 136 A C 2.171 179.756 177.584 0.001 0.000 1.176 136 A CA 2.329 54.366 52.037 -0.000 0.000 0.631 136 A CB -1.513 17.479 19.000 -0.014 0.000 0.814 136 A HN 0.892 nan 8.150 nan 0.000 0.446 137 A N -0.470 122.355 122.820 0.009 0.000 1.877 137 A HA -0.176 4.144 4.320 0.000 0.000 0.216 137 A C 2.041 179.638 177.584 0.022 0.000 1.186 137 A CA 1.817 53.868 52.037 0.024 0.000 0.620 137 A CB -0.538 18.477 19.000 0.024 0.000 0.822 137 A HN 0.675 nan 8.150 nan 0.000 0.443 138 E N -0.324 119.883 120.200 0.012 0.000 2.051 138 E HA -0.167 4.183 4.350 0.000 0.000 0.192 138 E C 1.863 178.463 176.600 0.000 0.000 0.991 138 E CA 1.272 57.677 56.400 0.009 0.000 0.799 138 E CB -0.139 29.565 29.700 0.007 0.000 0.748 138 E HN 0.493 nan 8.360 nan 0.000 0.449 139 I N 1.302 121.871 120.570 -0.002 0.000 2.208 139 I HA -0.242 3.928 4.170 0.000 0.000 0.245 139 I C 2.367 178.453 176.117 -0.051 0.000 1.097 139 I CA 1.457 62.751 61.300 -0.011 0.000 1.363 139 I CB -1.597 36.407 38.000 0.007 0.000 1.051 139 I HN 0.222 nan 8.210 nan 0.000 0.413 140 T N 0.435 114.955 114.554 -0.056 0.000 2.653 140 T HA -0.271 4.079 4.350 0.000 0.000 0.268 140 T C 1.643 176.280 174.700 -0.105 0.000 1.035 140 T CA 2.219 64.249 62.100 -0.118 0.000 1.154 140 T CB -0.403 68.448 68.868 -0.027 0.000 0.862 140 T HN 0.347 nan 8.240 nan 0.000 0.441 141 D N 0.465 120.852 120.400 -0.021 0.000 2.084 141 D HA -0.067 4.573 4.640 0.000 0.000 0.196 141 D C 2.215 178.494 176.300 -0.034 0.000 0.985 141 D CA 0.873 54.872 54.000 -0.001 0.000 0.826 141 D CB 0.046 40.858 40.800 0.020 0.000 0.978 141 D HN 0.059 nan 8.370 nan 0.000 0.456 142 K N -0.061 120.319 120.400 -0.033 0.000 2.209 142 K HA -0.027 4.293 4.320 0.000 0.000 0.204 142 K C 1.837 178.404 176.600 -0.055 0.000 1.048 142 K CA 0.539 56.808 56.287 -0.030 0.000 0.940 142 K CB -0.113 32.380 32.500 -0.011 0.000 0.729 142 K HN 0.362 nan 8.250 nan 0.000 0.451 143 L N -0.221 120.943 121.223 -0.098 0.000 2.607 143 L HA 0.147 4.487 4.340 0.000 0.000 0.228 143 L C 0.855 177.594 176.870 -0.217 0.000 1.123 143 L CA 0.168 54.915 54.840 -0.155 0.000 0.890 143 L CB -0.195 41.749 42.059 -0.191 0.000 1.103 143 L HN 0.249 nan 8.230 nan 0.000 0.468 144 G N 0.819 109.509 108.800 -0.184 0.000 2.249 144 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 144 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 144 G C 0.906 175.620 174.900 -0.309 0.000 1.036 144 G CA 0.414 45.407 45.100 -0.179 0.000 0.824 144 G HN 0.349 nan 8.290 nan 0.000 0.504 145 L N -0.948 119.961 121.223 -0.524 0.000 2.079 145 L HA -0.133 4.207 4.340 0.000 0.000 0.210 145 L C 2.577 178.944 176.870 -0.839 0.000 1.081 145 L CA 1.578 55.796 54.840 -1.037 0.000 0.752 145 L CB -0.477 40.556 42.059 -1.710 0.000 0.896 145 L HN 0.388 nan 8.230 nan 0.000 0.433 146 H N -0.843 118.087 119.070 -0.234 0.000 2.545 146 H HA -0.025 4.531 4.556 0.000 0.000 0.282 146 H C 2.304 177.636 175.328 0.007 0.000 1.020 146 H CA 0.956 57.047 56.048 0.071 0.000 1.243 146 H CB 0.134 29.959 29.762 0.105 0.000 1.377 146 H HN 0.298 nan 8.280 nan 0.000 0.581 147 S N 0.362 116.056 115.700 -0.009 0.000 2.527 147 S HA 0.080 4.550 4.470 0.000 0.000 0.222 147 S C 1.034 175.602 174.600 -0.053 0.000 0.985 147 S CA -0.115 58.070 58.200 -0.026 0.000 0.921 147 S CB 0.161 63.328 63.200 -0.055 0.000 0.772 147 S HN 0.198 nan 8.310 nan 0.000 0.529 148 L N 2.631 123.793 121.223 -0.103 0.000 2.416 148 L HA 0.264 4.604 4.340 0.000 0.000 0.272 148 L C 0.577 177.453 176.870 0.010 0.000 1.161 148 L CA 0.175 54.967 54.840 -0.079 0.000 0.845 148 L CB 0.263 42.209 42.059 -0.188 0.000 1.119 148 L HN 0.090 nan 8.230 nan 0.000 0.464 149 R N 1.645 122.118 120.500 -0.045 0.000 2.854 149 R HA 0.411 4.751 4.340 0.000 0.000 0.271 149 R C -0.429 175.785 176.300 -0.144 0.000 0.996 149 R CA -1.059 54.916 56.100 -0.209 0.000 0.961 149 R CB 1.317 31.346 30.300 -0.450 0.000 1.182 149 R HN 0.636 nan 8.270 nan 0.000 0.479 150 H N -0.129 118.990 119.070 0.082 0.000 2.713 150 H HA -0.194 4.362 4.556 0.000 0.000 0.311 150 H C -0.463 174.912 175.328 0.080 0.000 1.175 150 H CA 0.895 56.983 56.048 0.066 0.000 1.143 150 H CB -1.038 28.749 29.762 0.042 0.000 1.434 150 H HN 0.496 nan 8.280 nan 0.000 0.418 151 R N 0.699 121.305 120.500 0.177 0.000 2.536 151 R HA 0.209 4.549 4.340 0.000 0.000 0.269 151 R C -1.037 175.409 176.300 0.244 0.000 1.113 151 R CA -0.527 55.691 56.100 0.196 0.000 0.948 151 R CB 1.535 31.947 30.300 0.187 0.000 1.237 151 R HN 0.214 nan 8.270 nan 0.000 0.441 152 N N 4.964 123.798 118.700 0.224 0.000 2.452 152 N HA 0.178 4.918 4.740 0.000 0.000 0.266 152 N C -0.905 174.887 175.510 0.470 0.000 1.175 152 N CA 0.051 53.266 53.050 0.273 0.000 0.945 152 N CB 0.644 39.280 38.487 0.249 0.000 1.063 152 N HN 0.389 nan 8.380 nan 0.000 0.472 153 W N 3.036 124.479 121.300 0.238 0.000 2.950 153 W HA 0.531 5.191 4.660 0.000 0.000 0.340 153 W C -2.097 174.291 176.519 -0.218 0.000 1.139 153 W CA -0.982 56.371 57.345 0.013 0.000 1.188 153 W CB 0.569 29.982 29.460 -0.079 0.000 1.426 153 W HN 0.374 nan 8.180 nan 0.000 0.531 154 Y N 2.844 122.846 120.300 -0.497 0.000 2.479 154 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 154 Y C -1.402 174.291 175.900 -0.344 0.000 1.055 154 Y CA -1.270 56.364 58.100 -0.776 0.000 1.023 154 Y CB 2.100 39.348 38.460 -2.021 0.000 1.287 154 Y HN 0.504 nan 8.280 nan 0.000 0.447 155 I N 5.286 125.624 120.570 -0.387 0.000 2.377 155 I HA 0.442 4.612 4.170 0.000 0.000 0.293 155 I C -1.425 174.574 176.117 -0.196 0.000 0.987 155 I CA -0.523 60.677 61.300 -0.167 0.000 1.185 155 I CB 1.180 39.151 38.000 -0.048 0.000 1.341 155 I HN 0.725 nan 8.210 nan 0.000 0.455 156 Q N 6.463 126.308 119.800 0.074 0.000 2.309 156 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 156 Q C -1.183 174.935 176.000 0.196 0.000 1.023 156 Q CA -0.544 55.385 55.803 0.210 0.000 0.758 156 Q CB 1.951 30.958 28.738 0.448 0.000 1.247 156 Q HN 0.750 nan 8.270 nan 0.000 0.455 157 A N 3.214 126.088 122.820 0.091 0.000 2.477 157 A HA 0.593 4.913 4.320 0.000 0.000 0.246 157 A C -0.004 177.581 177.584 0.002 0.000 1.078 157 A CA 0.584 52.648 52.037 0.045 0.000 0.770 157 A CB 0.000 19.010 19.000 0.017 0.000 1.011 157 A HN 0.854 nan 8.150 nan 0.000 0.494 158 T N -1.475 113.047 114.554 -0.055 0.000 2.896 158 T HA 0.531 4.881 4.350 0.000 0.000 0.297 158 T C -0.852 173.767 174.700 -0.135 0.000 1.108 158 T CA -0.656 61.342 62.100 -0.169 0.000 1.004 158 T CB 1.306 69.925 68.868 -0.416 0.000 1.159 158 T HN 1.363 nan 8.240 nan 0.000 0.499 159 C N 2.180 121.388 119.300 -0.154 0.000 2.407 159 C HA 0.804 5.264 4.460 0.000 0.000 0.328 159 C C 1.708 176.607 174.990 -0.152 0.000 1.137 159 C CA 0.101 59.046 59.018 -0.122 0.000 1.390 159 C CB -0.552 27.135 27.740 -0.088 0.000 1.989 159 C HN 1.185 nan 8.230 nan 0.000 0.432 160 A N 3.712 126.443 122.820 -0.148 0.000 1.972 160 A HA -0.091 4.229 4.320 0.000 0.000 0.219 160 A C 2.179 179.697 177.584 -0.110 0.000 1.169 160 A CA 2.567 54.513 52.037 -0.151 0.000 0.635 160 A CB -0.741 18.188 19.000 -0.118 0.000 0.810 160 A HN 1.187 nan 8.150 nan 0.000 0.446 161 T N -1.926 112.578 114.554 -0.084 0.000 2.857 161 T HA -0.116 4.234 4.350 0.000 0.000 0.266 161 T C 1.995 176.652 174.700 -0.071 0.000 1.048 161 T CA 1.811 63.873 62.100 -0.063 0.000 1.139 161 T CB -0.664 68.176 68.868 -0.046 0.000 0.874 161 T HN 0.659 nan 8.240 nan 0.000 0.455 162 S N 0.537 116.187 115.700 -0.083 0.000 2.478 162 S HA 0.422 4.892 4.470 0.000 0.000 0.222 162 S C 2.081 176.606 174.600 -0.125 0.000 1.008 162 S CA 0.585 58.732 58.200 -0.088 0.000 0.928 162 S CB -0.558 62.596 63.200 -0.078 0.000 0.781 162 S HN 1.271 nan 8.310 nan 0.000 0.518 163 G N 1.011 109.719 108.800 -0.154 0.000 2.175 163 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 163 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 163 G C -0.487 174.270 174.900 -0.239 0.000 0.982 163 G CA -0.002 44.967 45.100 -0.218 0.000 0.641 163 G HN 0.538 nan 8.290 nan 0.000 0.527 164 D N 0.429 120.723 120.400 -0.177 0.000 2.488 164 D HA 0.440 5.080 4.640 0.000 0.000 0.238 164 D C 1.488 177.694 176.300 -0.157 0.000 1.138 164 D CA 1.942 55.857 54.000 -0.142 0.000 0.873 164 D CB 0.576 41.320 40.800 -0.094 0.000 1.183 164 D HN 1.270 nan 8.370 nan 0.000 0.458 165 G N 1.536 110.273 108.800 -0.106 0.000 2.284 165 G HA2 -0.330 3.630 3.960 0.000 0.000 0.247 165 G HA3 -0.330 3.630 3.960 0.000 0.000 0.247 165 G C 1.254 176.097 174.900 -0.095 0.000 1.012 165 G CA 0.395 45.455 45.100 -0.067 0.000 0.618 165 G HN 0.482 nan 8.290 nan 0.000 0.521 166 L N -0.620 120.469 121.223 -0.223 0.000 2.056 166 L HA 0.009 4.349 4.340 0.000 0.000 0.207 166 L C 2.578 179.479 176.870 0.052 0.000 1.078 166 L CA 1.719 56.419 54.840 -0.233 0.000 0.749 166 L CB -0.615 41.274 42.059 -0.284 0.000 0.901 166 L HN 0.443 nan 8.230 nan 0.000 0.433 167 Y N 0.136 120.356 120.300 -0.134 0.000 2.242 167 Y HA -0.272 4.279 4.550 0.000 0.000 0.291 167 Y C 2.761 178.614 175.900 -0.079 0.000 1.137 167 Y CA 0.836 58.831 58.100 -0.175 0.000 1.181 167 Y CB 0.082 38.553 38.460 0.018 0.000 0.989 167 Y HN 0.279 nan 8.280 nan 0.000 0.527 168 E N 0.122 120.438 120.200 0.194 0.000 2.150 168 E HA -0.135 4.215 4.350 0.000 0.000 0.193 168 E C 2.408 179.108 176.600 0.168 0.000 0.985 168 E CA 0.841 57.346 56.400 0.175 0.000 0.814 168 E CB -0.288 29.520 29.700 0.180 0.000 0.752 168 E HN 0.462 nan 8.360 nan 0.000 0.466 169 G N 1.241 110.191 108.800 0.250 0.000 2.446 169 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 169 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 169 G C 1.525 176.499 174.900 0.124 0.000 1.168 169 G CA 0.767 46.051 45.100 0.306 0.000 0.771 169 G HN 0.218 nan 8.290 nan 0.000 0.551 170 L N 0.366 121.551 121.223 -0.063 0.000 2.141 170 L HA -0.043 4.297 4.340 0.000 0.000 0.209 170 L C 2.465 179.294 176.870 -0.068 0.000 1.094 170 L CA 0.887 55.516 54.840 -0.351 0.000 0.763 170 L CB -0.370 41.088 42.059 -1.002 0.000 0.908 170 L HN 0.111 nan 8.230 nan 0.000 0.437 171 D N -0.577 119.858 120.400 0.058 0.000 2.097 171 D HA -0.241 4.399 4.640 0.000 0.000 0.195 171 D C 1.713 178.070 176.300 0.095 0.000 0.989 171 D CA 1.212 55.312 54.000 0.167 0.000 0.827 171 D CB -0.235 40.661 40.800 0.161 0.000 0.966 171 D HN 0.407 nan 8.370 nan 0.000 0.456 172 W N 1.553 122.762 121.300 -0.153 0.000 2.355 172 W HA -0.099 4.561 4.660 0.000 0.000 0.309 172 W C 2.093 178.540 176.519 -0.119 0.000 1.206 172 W CA 1.061 58.243 57.345 -0.272 0.000 1.284 172 W CB -0.447 28.635 29.460 -0.631 0.000 1.145 172 W HN -0.097 nan 8.180 nan 0.000 0.502 173 L N 0.247 121.482 121.223 0.020 0.000 2.042 173 L HA -0.294 4.046 4.340 0.000 0.000 0.210 173 L C 2.622 179.477 176.870 -0.024 0.000 1.076 173 L CA 1.785 56.589 54.840 -0.060 0.000 0.749 173 L CB -1.169 41.007 42.059 0.196 0.000 0.893 173 L HN -0.107 nan 8.230 nan 0.000 0.432 174 S N -0.047 115.735 115.700 0.137 0.000 2.370 174 S HA -0.166 4.304 4.470 0.000 0.000 0.226 174 S C 1.734 176.297 174.600 -0.061 0.000 1.033 174 S CA 1.435 59.711 58.200 0.127 0.000 1.011 174 S CB -0.406 62.930 63.200 0.227 0.000 0.852 174 S HN 0.453 nan 8.310 nan 0.000 0.457 175 N N 1.202 119.814 118.700 -0.146 0.000 2.142 175 N HA -0.055 4.685 4.740 0.000 0.000 0.186 175 N C 1.819 177.155 175.510 -0.289 0.000 1.023 175 N CA 0.863 53.791 53.050 -0.203 0.000 0.852 175 N CB -0.412 37.946 38.487 -0.215 0.000 0.998 175 N HN 0.346 nan 8.380 nan 0.000 0.424 176 Q N 0.612 120.126 119.800 -0.477 0.000 2.124 176 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 176 Q C 2.178 178.025 176.000 -0.255 0.000 0.977 176 Q CA 0.635 56.161 55.803 -0.461 0.000 0.850 176 Q CB -0.626 27.681 28.738 -0.718 0.000 0.901 176 Q HN 0.313 nan 8.270 nan 0.000 0.429 177 L N 0.988 122.091 121.223 -0.200 0.000 2.027 177 L HA -0.111 4.229 4.340 0.000 0.000 0.206 177 L C 2.577 179.376 176.870 -0.118 0.000 1.074 177 L CA 1.678 56.435 54.840 -0.139 0.000 0.745 177 L CB -0.450 41.528 42.059 -0.135 0.000 0.898 177 L HN 0.106 nan 8.230 nan 0.000 0.433 178 R N -0.422 120.010 120.500 -0.114 0.000 2.091 178 R HA -0.196 4.144 4.340 0.000 0.000 0.238 178 R C 1.484 177.732 176.300 -0.086 0.000 1.136 178 R CA 1.933 57.978 56.100 -0.090 0.000 0.959 178 R CB -0.390 29.861 30.300 -0.081 0.000 0.856 178 R HN 0.446 nan 8.270 nan 0.000 0.437 179 N N 0.723 119.360 118.700 -0.105 0.000 2.521 179 N HA -0.035 4.705 4.740 0.000 0.000 0.188 179 N C 0.047 175.512 175.510 -0.075 0.000 1.146 179 N CA 0.539 53.535 53.050 -0.089 0.000 0.893 179 N CB 0.197 38.620 38.487 -0.105 0.000 0.975 179 N HN 0.428 nan 8.380 nan 0.000 0.451 180 Q N 0.000 119.752 119.800 -0.079 0.000 2.315 180 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 180 Q CA 0.000 55.766 55.803 -0.062 0.000 1.022 180 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481