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 2uxb_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.026 0.000 1.274 2 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 2 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 3 R N 1.018 121.507 120.500 -0.019 0.000 3.785 3 R HA 0.576 4.916 4.340 -0.000 0.000 0.255 3 R C 0.567 176.859 176.300 -0.014 0.000 1.485 3 R CA 0.049 56.139 56.100 -0.016 0.000 1.555 3 R CB -0.382 29.912 30.300 -0.011 0.000 1.362 3 R HN 0.620 nan 8.270 nan 0.000 0.702 4 R N -0.129 120.361 120.500 -0.017 0.000 5.573 4 R HA 0.089 4.429 4.340 -0.000 0.000 0.078 4 R C 0.694 176.985 176.300 -0.016 0.000 0.621 4 R CA -0.641 55.451 56.100 -0.014 0.000 1.040 4 R CB 0.198 30.491 30.300 -0.012 0.000 0.990 4 R HN 0.128 nan 8.270 nan 0.000 0.390 5 R N 0.975 121.465 120.500 -0.016 0.000 1.583 5 R HA 0.267 4.607 4.340 -0.000 0.000 0.125 5 R C 1.194 177.482 176.300 -0.021 0.000 0.977 5 R CA 1.016 57.106 56.100 -0.017 0.000 1.738 5 R CB 0.013 30.304 30.300 -0.015 0.000 0.679 5 R HN 0.230 nan 8.270 nan 0.000 0.652 6 R N -1.054 119.433 120.500 -0.022 0.000 2.447 6 R HA 0.208 4.548 4.340 -0.000 0.000 0.160 6 R C -1.449 174.836 176.300 -0.025 0.000 0.549 6 R CA 0.549 56.633 56.100 -0.026 0.000 0.767 6 R CB 0.219 30.504 30.300 -0.025 0.000 1.247 6 R HN 0.548 nan 8.270 nan 0.000 0.535 7 A N 0.943 123.749 122.820 -0.022 0.000 5.228 7 A HA -0.233 4.087 4.320 -0.000 0.000 0.518 7 A C -0.736 176.836 177.584 -0.020 0.000 1.331 7 A CA 1.128 53.152 52.037 -0.021 0.000 0.942 7 A CB -0.322 18.663 19.000 -0.024 0.000 2.757 7 A HN 0.478 nan 8.150 nan 0.000 0.505 8 E N -0.285 119.905 120.200 -0.018 0.000 2.220 8 E HA 0.438 4.788 4.350 -0.000 0.000 0.256 8 E C -0.625 175.965 176.600 -0.016 0.000 0.881 8 E CA -0.882 55.508 56.400 -0.016 0.000 0.766 8 E CB 1.768 31.460 29.700 -0.013 0.000 1.187 8 E HN 0.659 nan 8.360 nan 0.000 0.419 9 V N 4.953 124.857 119.914 -0.017 0.000 2.620 9 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 9 V C 0.781 176.866 176.094 -0.014 0.000 0.990 9 V CA 0.500 62.789 62.300 -0.018 0.000 1.196 9 V CB -1.796 30.016 31.823 -0.018 0.000 1.075 9 V HN 0.600 nan 8.190 nan 0.000 0.473 10 R N 2.868 123.359 120.500 -0.015 0.000 2.505 10 R HA 0.013 4.353 4.340 -0.000 0.000 0.274 10 R C -0.067 176.228 176.300 -0.009 0.000 0.955 10 R CA -0.195 55.898 56.100 -0.011 0.000 1.109 10 R CB 0.231 30.523 30.300 -0.013 0.000 0.890 10 R HN 0.499 nan 8.270 nan 0.000 0.415 11 Q N 1.840 121.637 119.800 -0.005 0.000 2.214 11 Q HA 0.460 4.800 4.340 -0.000 0.000 0.251 11 Q C -1.109 174.892 176.000 0.002 0.000 0.936 11 Q CA -0.660 55.142 55.803 -0.000 0.000 0.894 11 Q CB 1.509 30.249 28.738 0.002 0.000 1.252 11 Q HN 0.540 nan 8.270 nan 0.000 0.448 12 L N 0.577 121.804 121.223 0.007 0.000 2.301 12 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 12 L C -0.279 176.602 176.870 0.019 0.000 1.016 12 L CA -1.078 53.768 54.840 0.010 0.000 0.821 12 L CB 0.844 42.908 42.059 0.008 0.000 1.346 12 L HN 0.376 nan 8.230 nan 0.000 0.429 13 Q N 2.422 122.236 119.800 0.022 0.000 2.327 13 Q HA 0.214 4.554 4.340 -0.000 0.000 0.254 13 Q C -1.776 174.252 176.000 0.047 0.000 0.952 13 Q CA -1.614 54.209 55.803 0.033 0.000 0.884 13 Q CB 0.972 29.730 28.738 0.034 0.000 1.224 13 Q HN 0.415 nan 8.270 nan 0.000 0.422 14 P HA -0.192 nan 4.420 nan 0.000 0.239 14 P C 0.012 177.376 177.300 0.108 0.000 1.184 14 P CA 0.598 63.745 63.100 0.077 0.000 0.760 14 P CB 0.318 32.060 31.700 0.070 0.000 0.884 15 D N -1.095 119.365 120.400 0.099 0.000 10.873 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.355 15 D C 0.452 176.845 176.300 0.156 0.000 3.125 15 D CA -0.128 53.952 54.000 0.134 0.000 2.637 15 D CB -0.083 40.822 40.800 0.175 0.000 1.188 15 D HN -0.259 nan 8.370 nan 0.000 0.939 16 L N 2.758 124.082 121.223 0.168 0.000 1.899 16 L HA -0.111 4.229 4.340 -0.000 0.000 0.223 16 L C 2.742 179.694 176.870 0.136 0.000 1.088 16 L CA 1.500 56.421 54.840 0.136 0.000 0.788 16 L CB -2.205 39.931 42.059 0.128 0.000 0.889 16 L HN 0.634 nan 8.230 nan 0.000 0.431 17 V N -0.753 119.247 119.914 0.142 0.000 2.294 17 V HA -0.340 3.780 4.120 -0.000 0.000 0.232 17 V C 1.702 177.873 176.094 0.127 0.000 0.982 17 V CA 1.746 64.070 62.300 0.041 0.000 1.014 17 V CB -1.051 30.594 31.823 -0.297 0.000 0.667 17 V HN 0.360 nan 8.190 nan 0.000 0.497 18 Y N 2.049 122.384 120.300 0.058 0.000 2.922 18 Y HA 0.351 4.901 4.550 -0.000 0.000 0.379 18 Y C 1.649 177.640 175.900 0.152 0.000 1.057 18 Y CA -0.343 57.833 58.100 0.126 0.000 1.687 18 Y CB -1.289 37.312 38.460 0.234 0.000 1.707 18 Y HN 0.507 nan 8.280 nan 0.000 0.462 19 G N 1.916 110.835 108.800 0.198 0.000 2.173 19 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.268 19 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.268 19 G C -0.088 174.905 174.900 0.154 0.000 0.522 19 G CA 0.951 46.140 45.100 0.148 0.000 1.020 19 G HN 0.483 nan 8.290 nan 0.000 0.416 20 D N 0.057 120.572 120.400 0.192 0.000 2.753 20 D HA 0.242 4.882 4.640 -0.000 0.000 0.224 20 D C 1.274 177.658 176.300 0.141 0.000 1.213 20 D CA -0.077 54.023 54.000 0.166 0.000 0.833 20 D CB 1.977 42.907 40.800 0.215 0.000 1.607 20 D HN 0.245 nan 8.370 nan 0.000 0.463 21 V N 2.049 122.025 119.914 0.103 0.000 2.346 21 V HA -0.061 4.059 4.120 -0.000 0.000 0.244 21 V C 2.528 178.674 176.094 0.088 0.000 1.037 21 V CA 1.058 63.404 62.300 0.077 0.000 1.029 21 V CB -0.932 30.923 31.823 0.052 0.000 0.663 21 V HN 0.564 nan 8.190 nan 0.000 0.454 22 L N 1.948 123.237 121.223 0.110 0.000 2.030 22 L HA -0.220 4.120 4.340 -0.000 0.000 0.222 22 L C 2.612 179.624 176.870 0.237 0.000 1.082 22 L CA 3.153 58.082 54.840 0.148 0.000 0.785 22 L CB -0.939 41.196 42.059 0.125 0.000 0.895 22 L HN 0.457 nan 8.230 nan 0.000 0.439 23 V N -3.406 116.652 119.914 0.240 0.000 2.287 23 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 23 V C 2.305 178.300 176.094 -0.165 0.000 1.053 23 V CA 2.424 64.697 62.300 -0.045 0.000 1.027 23 V CB -2.156 29.628 31.823 -0.064 0.000 0.646 23 V HN 0.622 nan 8.190 nan 0.000 0.447 24 T N 1.326 115.849 114.554 -0.051 0.000 2.624 24 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 24 T C 2.146 176.802 174.700 -0.072 0.000 1.041 24 T CA 2.515 64.575 62.100 -0.067 0.000 1.159 24 T CB -0.969 67.897 68.868 -0.003 0.000 0.863 24 T HN 0.909 nan 8.240 nan 0.000 0.434 25 A N 1.748 124.564 122.820 -0.007 0.000 1.837 25 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 25 A C 1.974 179.552 177.584 -0.011 0.000 1.210 25 A CA 1.969 54.009 52.037 0.005 0.000 0.632 25 A CB -1.445 17.587 19.000 0.054 0.000 0.843 25 A HN 0.394 nan 8.150 nan 0.000 0.448 26 F N 0.742 120.636 119.950 -0.093 0.000 2.048 26 F HA -0.318 4.209 4.527 -0.000 0.000 0.296 26 F C 2.124 177.756 175.800 -0.279 0.000 1.109 26 F CA 2.203 60.118 58.000 -0.142 0.000 1.214 26 F CB -0.476 38.412 39.000 -0.187 0.000 0.963 26 F HN 0.268 nan 8.300 nan 0.000 0.491 27 I N 0.305 120.689 120.570 -0.310 0.000 2.143 27 I HA -0.466 3.704 4.170 -0.000 0.000 0.245 27 I C 2.132 178.083 176.117 -0.277 0.000 1.068 27 I CA 1.895 62.974 61.300 -0.369 0.000 1.326 27 I CB -0.782 37.008 38.000 -0.350 0.000 1.028 27 I HN 0.310 nan 8.210 nan 0.000 0.412 28 N N 0.860 119.438 118.700 -0.203 0.000 2.166 28 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 28 N C 1.736 177.137 175.510 -0.182 0.000 1.019 28 N CA 1.089 54.046 53.050 -0.154 0.000 0.856 28 N CB -0.291 38.133 38.487 -0.105 0.000 0.993 28 N HN 0.359 nan 8.380 nan 0.000 0.426 29 K N 1.466 121.719 120.400 -0.245 0.000 2.032 29 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 29 K C 2.191 178.625 176.600 -0.277 0.000 1.048 29 K CA 0.608 56.740 56.287 -0.258 0.000 0.927 29 K CB -0.655 31.641 32.500 -0.340 0.000 0.712 29 K HN 0.304 nan 8.250 nan 0.000 0.441 30 I N 1.042 121.383 120.570 -0.381 0.000 2.361 30 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 30 I C 1.689 177.704 176.117 -0.170 0.000 1.133 30 I CA 0.110 61.236 61.300 -0.289 0.000 1.413 30 I CB -0.328 37.491 38.000 -0.301 0.000 1.073 30 I HN 0.195 nan 8.210 nan 0.000 0.424 31 M N 1.541 121.047 119.600 -0.157 0.000 2.247 31 M HA 0.073 4.553 4.480 -0.000 0.000 0.318 31 M C -0.055 176.195 176.300 -0.083 0.000 1.054 31 M CA 1.264 56.502 55.300 -0.104 0.000 1.117 31 M CB 0.430 32.973 32.600 -0.094 0.000 1.515 31 M HN 0.063 nan 8.290 nan 0.000 0.442 32 R N 1.540 122.004 120.500 -0.060 0.000 2.764 32 R HA 0.241 4.581 4.340 -0.000 0.000 0.270 32 R C -0.586 175.692 176.300 -0.036 0.000 1.014 32 R CA -0.911 55.161 56.100 -0.047 0.000 0.904 32 R CB 1.127 31.402 30.300 -0.042 0.000 1.236 32 R HN 0.846 nan 8.270 nan 0.000 0.466 33 D N 0.306 120.688 120.400 -0.030 0.000 2.994 33 D HA -0.244 4.396 4.640 -0.000 0.000 0.220 33 D C 0.959 177.245 176.300 -0.023 0.000 1.189 33 D CA 2.371 56.358 54.000 -0.023 0.000 0.810 33 D CB -0.682 40.107 40.800 -0.019 0.000 1.067 33 D HN 0.987 nan 8.370 nan 0.000 0.399 34 G N -0.830 107.953 108.800 -0.028 0.000 2.195 34 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.246 34 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.246 34 G C 0.316 175.201 174.900 -0.025 0.000 0.984 34 G CA 0.249 45.333 45.100 -0.027 0.000 0.633 34 G HN 0.455 nan 8.290 nan 0.000 0.525 35 K N 1.151 121.535 120.400 -0.025 0.000 2.034 35 K HA 0.188 4.508 4.320 -0.000 0.000 0.225 35 K C 1.558 178.142 176.600 -0.027 0.000 1.190 35 K CA 0.314 56.588 56.287 -0.021 0.000 1.152 35 K CB 0.406 32.895 32.500 -0.019 0.000 1.300 35 K HN 0.411 nan 8.250 nan 0.000 0.268 36 K N 2.181 122.565 120.400 -0.025 0.000 2.057 36 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 36 K C 1.638 178.227 176.600 -0.019 0.000 1.050 36 K CA 1.419 57.688 56.287 -0.030 0.000 0.935 36 K CB 0.042 32.528 32.500 -0.024 0.000 0.715 36 K HN 0.490 nan 8.250 nan 0.000 0.439 37 N N 0.358 119.055 118.700 -0.004 0.000 2.002 37 N HA -0.251 4.489 4.740 -0.000 0.000 0.199 37 N C 1.955 177.470 175.510 0.008 0.000 1.060 37 N CA 1.567 54.624 53.050 0.010 0.000 0.867 37 N CB -0.191 38.304 38.487 0.013 0.000 1.069 37 N HN 0.107 nan 8.380 nan 0.000 0.430 38 L N 1.449 122.673 121.223 0.001 0.000 2.030 38 L HA -0.263 4.077 4.340 -0.000 0.000 0.222 38 L C 2.151 179.017 176.870 -0.005 0.000 1.082 38 L CA 2.303 57.142 54.840 -0.000 0.000 0.785 38 L CB -1.408 40.647 42.059 -0.008 0.000 0.895 38 L HN 0.382 nan 8.230 nan 0.000 0.439 39 A N -0.341 122.465 122.820 -0.022 0.000 2.021 39 A HA -0.152 4.168 4.320 -0.000 0.000 0.206 39 A C 2.454 180.020 177.584 -0.030 0.000 1.210 39 A CA 3.133 55.145 52.037 -0.041 0.000 0.733 39 A CB -1.743 17.215 19.000 -0.071 0.000 0.839 39 A HN 0.904 nan 8.150 nan 0.000 0.495 40 A N -0.522 122.262 122.820 -0.060 0.000 1.886 40 A HA -0.428 3.892 4.320 -0.000 0.000 0.240 40 A C 2.234 179.801 177.584 -0.028 0.000 1.875 40 A CA 3.770 55.747 52.037 -0.100 0.000 0.760 40 A CB -1.149 17.821 19.000 -0.049 0.000 0.849 40 A HN 0.771 nan 8.150 nan 0.000 0.505 41 R N -0.293 120.234 120.500 0.045 0.000 2.148 41 R HA -0.194 4.146 4.340 -0.000 0.000 0.230 41 R C 2.122 178.457 176.300 0.058 0.000 1.120 41 R CA 2.402 58.552 56.100 0.084 0.000 0.902 41 R CB -0.673 29.661 30.300 0.057 0.000 0.839 41 R HN 0.590 nan 8.270 nan 0.000 0.431 42 I N 0.289 120.880 120.570 0.035 0.000 2.191 42 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 42 I C 2.375 178.524 176.117 0.053 0.000 1.061 42 I CA 1.975 63.293 61.300 0.029 0.000 1.329 42 I CB -0.536 37.476 38.000 0.020 0.000 1.024 42 I HN 0.337 nan 8.210 nan 0.000 0.423 43 F N 1.114 121.006 119.950 -0.097 0.000 2.037 43 F HA -0.189 4.338 4.527 0.000 0.000 0.291 43 F C 2.429 178.185 175.800 -0.074 0.000 1.137 43 F CA 1.227 59.149 58.000 -0.129 0.000 1.178 43 F CB -1.142 37.696 39.000 -0.269 0.000 0.995 43 F HN -0.064 nan 8.300 nan 0.000 0.472 44 Y N 0.180 120.258 120.300 -0.371 0.000 2.425 44 Y HA -0.294 4.256 4.550 0.000 0.000 0.285 44 Y C 2.346 178.029 175.900 -0.363 0.000 1.170 44 Y CA 0.770 58.573 58.100 -0.494 0.000 1.304 44 Y CB -0.298 38.077 38.460 -0.143 0.000 0.972 44 Y HN 0.279 nan 8.280 nan 0.000 0.558 45 D N -0.297 120.047 120.400 -0.093 0.000 2.144 45 D HA -0.055 4.585 4.640 -0.000 0.000 0.207 45 D C 2.159 178.378 176.300 -0.136 0.000 0.970 45 D CA 0.932 54.884 54.000 -0.081 0.000 0.853 45 D CB 0.029 40.808 40.800 -0.035 0.000 1.007 45 D HN 0.243 nan 8.370 nan 0.000 0.469 46 A N 0.192 122.916 122.820 -0.160 0.000 2.225 46 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 46 A C 2.332 179.779 177.584 -0.228 0.000 1.164 46 A CA 0.943 52.891 52.037 -0.149 0.000 0.710 46 A CB -0.747 18.207 19.000 -0.076 0.000 0.780 46 A HN 0.422 nan 8.150 nan 0.000 0.473 47 C N -0.866 118.209 119.300 -0.374 0.000 2.513 47 C HA 0.207 4.667 4.460 -0.000 0.000 0.292 47 C C 2.030 176.880 174.990 -0.234 0.000 1.359 47 C CA 0.600 59.357 59.018 -0.434 0.000 1.778 47 C CB -0.664 26.605 27.740 -0.785 0.000 2.180 47 C HN 0.552 nan 8.230 nan 0.000 0.509 48 K N 0.590 120.880 120.400 -0.182 0.000 2.591 48 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 48 K C 0.766 177.325 176.600 -0.069 0.000 1.026 48 K CA 0.536 56.765 56.287 -0.096 0.000 1.127 48 K CB 0.007 32.464 32.500 -0.072 0.000 0.871 48 K HN 0.611 nan 8.250 nan 0.000 0.507 49 I N -0.287 120.234 120.570 -0.081 0.000 4.327 49 I HA -0.030 4.140 4.170 -0.000 0.000 0.331 49 I C 1.247 177.344 176.117 -0.033 0.000 1.348 49 I CA -0.045 61.224 61.300 -0.052 0.000 1.152 49 I CB 0.399 38.359 38.000 -0.067 0.000 1.151 49 I HN 0.044 nan 8.210 nan 0.000 0.410 50 I N 1.090 121.629 120.570 -0.050 0.000 2.110 50 I HA -0.202 3.968 4.170 -0.000 0.000 0.236 50 I C 2.402 178.521 176.117 0.002 0.000 1.068 50 I CA 1.615 62.901 61.300 -0.022 0.000 1.333 50 I CB -1.056 36.916 38.000 -0.046 0.000 1.054 50 I HN 0.288 nan 8.210 nan 0.000 0.402 51 Q N 0.417 120.217 119.800 0.000 0.000 2.439 51 Q HA -0.219 4.121 4.340 -0.000 0.000 0.211 51 Q C 1.937 177.943 176.000 0.011 0.000 0.978 51 Q CA 0.791 56.602 55.803 0.013 0.000 0.897 51 Q CB -0.303 28.445 28.738 0.018 0.000 0.956 51 Q HN 0.596 nan 8.270 nan 0.000 0.483 52 E N 1.061 121.265 120.200 0.006 0.000 2.204 52 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 52 E C 0.499 177.109 176.600 0.017 0.000 0.989 52 E CA 0.848 57.253 56.400 0.009 0.000 0.824 52 E CB 0.287 29.989 29.700 0.004 0.000 0.756 52 E HN 0.160 nan 8.360 nan 0.000 0.477 53 K N -0.242 120.173 120.400 0.025 0.000 2.592 53 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 53 K C -0.566 176.050 176.600 0.027 0.000 1.070 53 K CA -0.061 56.244 56.287 0.030 0.000 1.062 53 K CB 1.623 34.151 32.500 0.047 0.000 0.814 53 K HN -0.123 nan 8.250 nan 0.000 0.502 54 T N -1.923 112.645 114.554 0.024 0.000 2.886 54 T HA 0.328 4.678 4.350 -0.000 0.000 0.330 54 T C 0.021 174.734 174.700 0.022 0.000 1.488 54 T CA -0.478 61.636 62.100 0.023 0.000 1.054 54 T CB 1.598 70.483 68.868 0.029 0.000 1.348 54 T HN 0.133 nan 8.240 nan 0.000 0.489 55 G N 1.460 110.273 108.800 0.020 0.000 3.042 55 G HA2 0.182 4.142 3.960 -0.000 0.000 0.212 55 G HA3 0.182 4.142 3.960 -0.000 0.000 0.212 55 G C 0.278 175.193 174.900 0.025 0.000 1.166 55 G CA -0.026 45.086 45.100 0.020 0.000 0.767 55 G HN 0.665 nan 8.290 nan 0.000 0.546 56 Q N 1.272 121.090 119.800 0.029 0.000 2.304 56 Q HA 0.256 4.596 4.340 -0.000 0.000 0.260 56 Q C -0.544 175.485 176.000 0.049 0.000 0.965 56 Q CA -0.352 55.473 55.803 0.036 0.000 0.898 56 Q CB 1.038 29.798 28.738 0.037 0.000 1.196 56 Q HN 0.302 nan 8.270 nan 0.000 0.402 57 E N 4.352 124.586 120.200 0.057 0.000 2.568 57 E HA -0.144 4.206 4.350 -0.000 0.000 0.262 57 E C -1.500 175.164 176.600 0.107 0.000 0.961 57 E CA -0.443 56.007 56.400 0.083 0.000 0.945 57 E CB 0.076 29.829 29.700 0.088 0.000 0.924 57 E HN 0.404 nan 8.360 nan 0.000 0.467 58 P HA -0.232 nan 4.420 nan 0.000 0.215 58 P C 1.365 178.743 177.300 0.130 0.000 1.157 58 P CA 0.977 64.128 63.100 0.086 0.000 0.868 58 P CB 0.208 31.933 31.700 0.042 0.000 0.788 59 L N 0.818 122.204 121.223 0.272 0.000 1.933 59 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 59 L C 2.584 179.598 176.870 0.239 0.000 1.078 59 L CA 2.322 57.356 54.840 0.323 0.000 0.773 59 L CB -1.504 40.800 42.059 0.408 0.000 0.890 59 L HN -0.198 nan 8.230 nan 0.000 0.434 60 K N -0.485 120.016 120.400 0.168 0.000 2.304 60 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 60 K C 1.852 178.505 176.600 0.088 0.000 1.044 60 K CA 1.816 58.165 56.287 0.103 0.000 0.932 60 K CB -0.455 32.090 32.500 0.074 0.000 0.735 60 K HN 0.409 nan 8.250 nan 0.000 0.468 61 V N 0.839 120.820 119.914 0.112 0.000 2.427 61 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 61 V C 2.132 178.303 176.094 0.128 0.000 1.051 61 V CA 1.678 64.036 62.300 0.097 0.000 1.048 61 V CB -0.648 31.229 31.823 0.089 0.000 0.666 61 V HN 0.233 nan 8.190 nan 0.000 0.456 62 F N 1.786 121.727 119.950 -0.016 0.000 2.084 62 F HA -0.051 4.476 4.527 -0.000 0.000 0.296 62 F C 1.930 177.694 175.800 -0.060 0.000 1.111 62 F CA 1.466 59.423 58.000 -0.072 0.000 1.224 62 F CB -0.424 38.541 39.000 -0.058 0.000 0.991 62 F HN 0.002 nan 8.300 nan 0.000 0.471 63 K N 0.270 120.564 120.400 -0.176 0.000 2.743 63 K HA -0.095 4.225 4.320 -0.000 0.000 0.219 63 K C 1.015 177.531 176.600 -0.139 0.000 1.003 63 K CA 0.312 56.443 56.287 -0.261 0.000 1.156 63 K CB -0.040 32.398 32.500 -0.103 0.000 0.932 63 K HN 0.373 nan 8.250 nan 0.000 0.490 64 Q N -0.764 118.971 119.800 -0.108 0.000 2.570 64 Q HA 0.196 4.536 4.340 -0.000 0.000 0.222 64 Q C 1.653 177.629 176.000 -0.040 0.000 0.769 64 Q CA 0.720 56.495 55.803 -0.047 0.000 0.934 64 Q CB -0.254 28.483 28.738 -0.001 0.000 1.309 64 Q HN 0.115 nan 8.270 nan 0.000 0.565 65 A N 0.609 123.417 122.820 -0.020 0.000 2.024 65 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 65 A C 1.920 179.504 177.584 -0.001 0.000 1.164 65 A CA 1.833 53.880 52.037 0.015 0.000 0.643 65 A CB -0.710 18.328 19.000 0.065 0.000 0.806 65 A HN 0.240 nan 8.150 nan 0.000 0.451 66 V N -0.627 119.234 119.914 -0.088 0.000 2.232 66 V HA -0.207 3.913 4.120 -0.000 0.000 0.239 66 V C 2.337 178.413 176.094 -0.029 0.000 1.040 66 V CA 2.066 64.316 62.300 -0.084 0.000 0.996 66 V CB -0.984 30.688 31.823 -0.252 0.000 0.638 66 V HN 0.572 nan 8.190 nan 0.000 0.453 67 E N 0.748 120.912 120.200 -0.061 0.000 2.233 67 E HA -0.287 4.063 4.350 -0.000 0.000 0.210 67 E C 1.870 178.474 176.600 0.007 0.000 1.046 67 E CA 2.483 58.867 56.400 -0.027 0.000 0.844 67 E CB -0.466 29.214 29.700 -0.034 0.000 0.741 67 E HN 0.746 nan 8.360 nan 0.000 0.465 68 N N -1.164 117.543 118.700 0.011 0.000 2.092 68 N HA -0.086 4.654 4.740 -0.000 0.000 0.189 68 N C 1.090 176.628 175.510 0.047 0.000 1.040 68 N CA 1.197 54.261 53.050 0.024 0.000 0.845 68 N CB 0.088 38.587 38.487 0.018 0.000 1.017 68 N HN -0.020 nan 8.380 nan 0.000 0.426 69 V N 1.593 121.551 119.914 0.073 0.000 3.564 69 V HA -0.020 4.100 4.120 -0.000 0.000 0.283 69 V C 0.553 176.781 176.094 0.223 0.000 1.227 69 V CA 0.681 63.056 62.300 0.126 0.000 1.217 69 V CB -1.102 30.823 31.823 0.171 0.000 0.994 69 V HN 0.191 nan 8.190 nan 0.000 0.446 70 K N 3.290 123.779 120.400 0.148 0.000 2.263 70 K HA 0.279 4.599 4.320 -0.000 0.000 0.282 70 K C -2.345 174.357 176.600 0.170 0.000 1.089 70 K CA -2.110 54.270 56.287 0.155 0.000 0.907 70 K CB 1.158 33.700 32.500 0.071 0.000 1.148 70 K HN 0.172 nan 8.250 nan 0.000 0.470 71 P HA 0.016 nan 4.420 nan 0.000 0.269 71 P C -0.635 176.746 177.300 0.135 0.000 1.215 71 P CA 0.064 63.312 63.100 0.246 0.000 0.780 71 P CB 0.976 32.936 31.700 0.434 0.000 0.898 72 R N 0.667 121.228 120.500 0.102 0.000 2.556 72 R HA 0.387 4.727 4.340 -0.000 0.000 0.276 72 R C 0.339 176.677 176.300 0.062 0.000 0.931 72 R CA 0.116 56.257 56.100 0.068 0.000 1.061 72 R CB 0.542 30.871 30.300 0.049 0.000 1.432 72 R HN 0.469 nan 8.270 nan 0.000 0.547 73 M N 1.251 120.896 119.600 0.075 0.000 2.294 73 M HA 0.205 4.685 4.480 -0.000 0.000 0.280 73 M C -1.518 174.834 176.300 0.087 0.000 1.085 73 M CA -0.473 54.868 55.300 0.069 0.000 0.969 73 M CB 3.033 35.664 32.600 0.052 0.000 1.770 73 M HN 0.022 nan 8.290 nan 0.000 0.485 74 E N 1.810 122.066 120.200 0.093 0.000 2.433 74 E HA 0.795 5.145 4.350 -0.000 0.000 0.273 74 E C -1.199 175.464 176.600 0.105 0.000 0.950 74 E CA -1.091 55.374 56.400 0.109 0.000 0.796 74 E CB 2.278 32.058 29.700 0.132 0.000 1.330 74 E HN 0.434 nan 8.360 nan 0.000 0.455 75 V N -1.181 118.801 119.914 0.113 0.000 2.713 75 V HA 0.714 4.834 4.120 -0.000 0.000 0.307 75 V C -0.493 175.681 176.094 0.134 0.000 1.052 75 V CA -0.920 61.454 62.300 0.124 0.000 0.967 75 V CB 1.254 33.152 31.823 0.124 0.000 1.019 75 V HN 0.689 nan 8.190 nan 0.000 0.459 76 R N 2.355 122.948 120.500 0.156 0.000 2.500 76 R HA 0.464 4.804 4.340 -0.000 0.000 0.299 76 R C -0.214 176.198 176.300 0.186 0.000 1.038 76 R CA -0.349 55.855 56.100 0.173 0.000 0.903 76 R CB 1.896 32.316 30.300 0.200 0.000 1.177 76 R HN 0.957 nan 8.270 nan 0.000 0.455 77 S N 2.274 118.062 115.700 0.147 0.000 2.553 77 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 77 S C 0.124 174.775 174.600 0.084 0.000 1.362 77 S CA 0.549 58.814 58.200 0.108 0.000 1.010 77 S CB 0.519 63.762 63.200 0.073 0.000 0.865 77 S HN 0.674 nan 8.310 nan 0.000 0.543 78 R N 1.226 121.733 120.500 0.010 0.000 4.162 78 R HA 0.097 4.437 4.340 -0.000 0.000 0.260 78 R C -1.506 174.743 176.300 -0.085 0.000 0.964 78 R CA -0.589 55.445 56.100 -0.110 0.000 1.072 78 R CB 0.364 30.492 30.300 -0.287 0.000 1.259 78 R HN 0.833 nan 8.270 nan 0.000 0.593 79 R N 1.101 121.511 120.500 -0.151 0.000 2.810 79 R HA 0.700 5.040 4.340 -0.000 0.000 0.245 79 R C -0.006 176.214 176.300 -0.132 0.000 1.168 79 R CA -0.645 55.374 56.100 -0.136 0.000 1.096 79 R CB 1.609 31.820 30.300 -0.149 0.000 1.259 79 R HN 0.360 nan 8.270 nan 0.000 0.518 80 V N -1.818 118.047 119.914 -0.082 0.000 3.154 80 V HA 0.191 4.311 4.120 -0.000 0.000 0.221 80 V C 0.712 176.761 176.094 -0.076 0.000 1.504 80 V CA 0.769 62.998 62.300 -0.119 0.000 1.243 80 V CB 1.214 32.955 31.823 -0.137 0.000 1.115 80 V HN 0.987 nan 8.190 nan 0.000 0.481 81 G N -1.011 107.769 108.800 -0.033 0.000 2.529 81 G HA2 0.552 4.512 3.960 -0.000 0.000 0.174 81 G HA3 0.552 4.512 3.960 -0.000 0.000 0.174 81 G C 0.467 175.339 174.900 -0.047 0.000 1.373 81 G CA 1.029 46.111 45.100 -0.031 0.000 0.820 81 G HN 0.769 nan 8.290 nan 0.000 0.962 82 G N 0.333 109.085 108.800 -0.080 0.000 3.400 82 G HA2 0.608 4.568 3.960 -0.000 0.000 0.167 82 G HA3 0.608 4.568 3.960 -0.000 0.000 0.167 82 G C 0.241 175.014 174.900 -0.212 0.000 1.196 82 G CA 0.572 45.602 45.100 -0.117 0.000 1.174 82 G HN 0.889 nan 8.290 nan 0.000 0.681 83 A N 0.028 122.687 122.820 -0.268 0.000 2.567 83 A HA 0.343 4.663 4.320 -0.000 0.000 0.236 83 A C 0.344 177.613 177.584 -0.526 0.000 1.088 83 A CA 0.251 52.085 52.037 -0.337 0.000 0.776 83 A CB -0.322 18.490 19.000 -0.313 0.000 1.033 83 A HN 0.496 nan 8.150 nan 0.000 0.513 84 N N -0.329 118.147 118.700 -0.373 0.000 2.529 84 N HA 0.369 5.109 4.740 -0.000 0.000 0.278 84 N C -1.382 173.897 175.510 -0.385 0.000 1.146 84 N CA 0.485 53.347 53.050 -0.314 0.000 0.980 84 N CB 0.640 39.045 38.487 -0.136 0.000 1.124 84 N HN 0.507 nan 8.380 nan 0.000 0.458 85 Y N 0.305 120.543 120.300 -0.103 0.000 2.377 85 Y HA 0.212 4.762 4.550 -0.000 0.000 0.339 85 Y C 0.507 176.393 175.900 -0.023 0.000 1.011 85 Y CA -0.706 57.300 58.100 -0.157 0.000 1.093 85 Y CB 1.331 39.636 38.460 -0.258 0.000 1.201 85 Y HN 0.204 nan 8.280 nan 0.000 0.455 86 Q N 3.067 123.011 119.800 0.241 0.000 2.771 86 Q HA 0.267 4.607 4.340 -0.000 0.000 0.239 86 Q C -0.720 175.418 176.000 0.230 0.000 1.231 86 Q CA -0.424 55.504 55.803 0.209 0.000 1.056 86 Q CB 0.804 29.656 28.738 0.190 0.000 1.284 86 Q HN 0.428 nan 8.270 nan 0.000 0.558 87 V N 4.492 124.525 119.914 0.199 0.000 2.521 87 V HA 0.098 4.218 4.120 -0.000 0.000 0.286 87 V C -1.754 174.431 176.094 0.151 0.000 1.034 87 V CA -1.053 61.347 62.300 0.166 0.000 1.045 87 V CB 0.550 32.484 31.823 0.185 0.000 0.974 87 V HN 0.423 nan 8.190 nan 0.000 0.480 88 P HA 0.214 nan 4.420 nan 0.000 0.274 88 P C -0.228 177.127 177.300 0.091 0.000 1.470 88 P CA -0.236 62.922 63.100 0.097 0.000 1.001 88 P CB 0.638 32.380 31.700 0.070 0.000 1.332 89 M N 1.403 121.064 119.600 0.101 0.000 2.154 89 M HA 0.420 4.900 4.480 -0.000 0.000 0.251 89 M C 0.500 176.840 176.300 0.066 0.000 1.200 89 M CA -0.447 54.905 55.300 0.087 0.000 0.967 89 M CB 0.550 33.205 32.600 0.092 0.000 1.362 89 M HN -0.021 nan 8.290 nan 0.000 0.522 90 E N 0.529 120.760 120.200 0.052 0.000 4.505 90 E HA 0.367 4.717 4.350 -0.000 0.000 0.553 90 E C -0.727 175.898 176.600 0.041 0.000 1.022 90 E CA -0.060 56.365 56.400 0.042 0.000 3.619 90 E CB 0.301 30.020 29.700 0.030 0.000 2.034 90 E HN 0.530 nan 8.360 nan 0.000 0.479 91 V N 1.294 121.226 119.914 0.030 0.000 2.719 91 V HA 0.019 4.139 4.120 -0.000 0.000 0.289 91 V C -0.111 175.988 176.094 0.008 0.000 1.167 91 V CA -0.604 61.711 62.300 0.024 0.000 0.929 91 V CB 1.525 33.373 31.823 0.041 0.000 1.050 91 V HN 0.726 nan 8.190 nan 0.000 0.448 92 S N 6.566 122.263 115.700 -0.006 0.000 2.589 92 S HA 0.218 4.688 4.470 -0.000 0.000 0.256 92 S C -1.059 173.532 174.600 -0.015 0.000 1.383 92 S CA 0.192 58.384 58.200 -0.014 0.000 0.983 92 S CB 0.507 63.692 63.200 -0.026 0.000 0.908 92 S HN 0.614 nan 8.310 nan 0.000 0.572 93 P HA -0.057 nan 4.420 nan 0.000 0.213 93 P C 1.630 178.914 177.300 -0.027 0.000 1.169 93 P CA 0.816 63.905 63.100 -0.017 0.000 0.885 93 P CB -0.064 31.627 31.700 -0.015 0.000 0.779 94 R N 0.695 121.176 120.500 -0.030 0.000 2.133 94 R HA -0.183 4.157 4.340 -0.000 0.000 0.245 94 R C 2.687 178.955 176.300 -0.053 0.000 1.137 94 R CA 2.119 58.196 56.100 -0.038 0.000 0.947 94 R CB -1.348 28.930 30.300 -0.037 0.000 0.865 94 R HN -0.005 nan 8.270 nan 0.000 0.437 95 R N -0.072 120.394 120.500 -0.057 0.000 2.075 95 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 95 R C 2.340 178.582 176.300 -0.097 0.000 1.140 95 R CA 2.115 58.165 56.100 -0.082 0.000 0.928 95 R CB -0.520 29.738 30.300 -0.071 0.000 0.834 95 R HN 0.455 nan 8.270 nan 0.000 0.429 96 Q N 0.148 119.912 119.800 -0.060 0.000 2.188 96 Q HA -0.381 3.959 4.340 -0.000 0.000 0.217 96 Q C 2.143 178.110 176.000 -0.055 0.000 1.018 96 Q CA 2.673 58.453 55.803 -0.038 0.000 0.910 96 Q CB -0.151 28.584 28.738 -0.006 0.000 0.979 96 Q HN 0.521 nan 8.270 nan 0.000 0.413 97 Q N -0.684 119.083 119.800 -0.054 0.000 1.917 97 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 97 Q C 2.104 178.061 176.000 -0.072 0.000 0.988 97 Q CA 2.066 57.840 55.803 -0.049 0.000 0.851 97 Q CB -0.207 28.508 28.738 -0.039 0.000 0.916 97 Q HN 0.332 nan 8.270 nan 0.000 0.424 98 S N 1.149 116.795 115.700 -0.090 0.000 2.390 98 S HA -0.257 4.213 4.470 -0.000 0.000 0.234 98 S C 1.940 176.412 174.600 -0.215 0.000 1.063 98 S CA 1.802 59.931 58.200 -0.118 0.000 1.108 98 S CB -0.678 62.447 63.200 -0.124 0.000 0.975 98 S HN 0.396 nan 8.310 nan 0.000 0.442 99 L N 0.735 121.746 121.223 -0.354 0.000 2.042 99 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 99 L C 2.734 179.221 176.870 -0.638 0.000 1.076 99 L CA 1.278 55.655 54.840 -0.773 0.000 0.749 99 L CB -0.753 40.687 42.059 -1.031 0.000 0.893 99 L HN 0.396 nan 8.230 nan 0.000 0.432 100 A N 0.172 122.875 122.820 -0.195 0.000 1.834 100 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 100 A C 2.167 179.855 177.584 0.174 0.000 1.203 100 A CA 1.709 53.831 52.037 0.142 0.000 0.621 100 A CB -1.006 18.054 19.000 0.099 0.000 0.841 100 A HN 0.344 nan 8.150 nan 0.000 0.446 101 L N -0.958 120.340 121.223 0.126 0.000 2.021 101 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 101 L C 2.889 179.863 176.870 0.173 0.000 1.074 101 L CA 2.238 57.237 54.840 0.266 0.000 0.760 101 L CB -0.647 41.562 42.059 0.250 0.000 0.889 101 L HN 0.585 nan 8.230 nan 0.000 0.433 102 R N -0.379 120.119 120.500 -0.004 0.000 2.103 102 R HA -0.240 4.100 4.340 -0.000 0.000 0.234 102 R C 2.300 178.655 176.300 0.091 0.000 1.132 102 R CA 2.204 58.269 56.100 -0.059 0.000 0.925 102 R CB -0.433 29.741 30.300 -0.209 0.000 0.842 102 R HN 0.298 nan 8.270 nan 0.000 0.430 103 W N 1.224 122.555 121.300 0.052 0.000 2.290 103 W HA -0.250 4.410 4.660 -0.000 0.000 0.311 103 W C 2.141 178.711 176.519 0.086 0.000 1.238 103 W CA 1.069 58.448 57.345 0.057 0.000 1.255 103 W CB -1.118 28.375 29.460 0.055 0.000 1.145 103 W HN 0.248 nan 8.180 nan 0.000 0.506 104 L N -0.356 121.100 121.223 0.388 0.000 1.941 104 L HA -0.327 4.013 4.340 -0.000 0.000 0.224 104 L C 2.384 179.408 176.870 0.257 0.000 1.081 104 L CA 1.925 56.977 54.840 0.354 0.000 0.784 104 L CB -1.786 40.607 42.059 0.557 0.000 0.894 104 L HN -0.247 nan 8.230 nan 0.000 0.436 105 V N -0.506 119.506 119.914 0.164 0.000 2.428 105 V HA -0.362 3.758 4.120 -0.000 0.000 0.255 105 V C 2.544 178.677 176.094 0.065 0.000 1.080 105 V CA 1.858 64.176 62.300 0.030 0.000 1.083 105 V CB -0.761 30.973 31.823 -0.148 0.000 0.665 105 V HN 0.509 nan 8.190 nan 0.000 0.461 106 Q N -0.384 119.483 119.800 0.111 0.000 1.990 106 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 106 Q C 2.517 178.575 176.000 0.097 0.000 0.980 106 Q CA 1.860 57.729 55.803 0.110 0.000 0.832 106 Q CB -0.402 28.441 28.738 0.175 0.000 0.897 106 Q HN 0.669 nan 8.270 nan 0.000 0.427 107 A N 1.141 124.028 122.820 0.111 0.000 1.930 107 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 107 A C 1.838 179.473 177.584 0.085 0.000 1.175 107 A CA 1.200 53.283 52.037 0.077 0.000 0.627 107 A CB -0.437 18.601 19.000 0.064 0.000 0.815 107 A HN 0.335 nan 8.150 nan 0.000 0.443 108 A N -0.496 122.391 122.820 0.112 0.000 2.711 108 A HA 0.318 4.638 4.320 -0.000 0.000 0.242 108 A C 0.681 178.313 177.584 0.080 0.000 1.607 108 A CA 0.366 52.472 52.037 0.116 0.000 1.370 108 A CB -0.671 18.429 19.000 0.167 0.000 0.934 108 A HN 0.447 nan 8.150 nan 0.000 0.628 109 N N -1.420 117.318 118.700 0.063 0.000 1.893 109 N HA -0.030 4.710 4.740 -0.000 0.000 0.222 109 N C 0.511 176.043 175.510 0.037 0.000 1.463 109 N CA 0.032 53.107 53.050 0.041 0.000 0.739 109 N CB 0.270 38.774 38.487 0.028 0.000 1.051 109 N HN 0.415 nan 8.380 nan 0.000 0.601 110 Q N 0.530 120.355 119.800 0.043 0.000 2.317 110 Q HA 0.191 4.531 4.340 -0.000 0.000 0.220 110 Q C 0.592 176.614 176.000 0.036 0.000 0.873 110 Q CA 0.096 55.920 55.803 0.035 0.000 0.936 110 Q CB 1.103 29.861 28.738 0.034 0.000 1.105 110 Q HN 0.450 nan 8.270 nan 0.000 0.520 111 R N 0.959 121.487 120.500 0.046 0.000 2.649 111 R HA 0.216 4.556 4.340 -0.000 0.000 0.270 111 R C -1.578 174.750 176.300 0.047 0.000 1.105 111 R CA -0.997 55.134 56.100 0.052 0.000 1.193 111 R CB -0.347 30.000 30.300 0.077 0.000 1.120 111 R HN -0.209 nan 8.270 nan 0.000 0.561 112 P HA -0.104 nan 4.420 nan 0.000 0.219 112 P C -0.589 176.738 177.300 0.045 0.000 1.154 112 P CA 0.763 63.889 63.100 0.042 0.000 0.826 112 P CB -0.064 31.659 31.700 0.039 0.000 0.795 113 E N 1.620 121.859 120.200 0.066 0.000 2.820 113 E HA -0.138 4.212 4.350 -0.000 0.000 0.251 113 E C 0.829 177.442 176.600 0.021 0.000 0.944 113 E CA 0.397 56.828 56.400 0.051 0.000 0.955 113 E CB 0.275 30.004 29.700 0.049 0.000 0.904 113 E HN 0.280 nan 8.360 nan 0.000 0.513 114 R N 1.847 122.355 120.500 0.014 0.000 2.152 114 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 114 R C 1.051 177.349 176.300 -0.002 0.000 1.117 114 R CA 1.305 57.409 56.100 0.007 0.000 0.981 114 R CB -0.178 30.126 30.300 0.007 0.000 0.870 114 R HN 0.598 nan 8.270 nan 0.000 0.451 115 R N -0.698 119.794 120.500 -0.013 0.000 2.596 115 R HA 0.545 4.885 4.340 -0.000 0.000 0.267 115 R C 0.625 176.910 176.300 -0.025 0.000 1.026 115 R CA -0.039 56.049 56.100 -0.019 0.000 1.087 115 R CB 0.768 31.053 30.300 -0.025 0.000 1.132 115 R HN -0.164 nan 8.270 nan 0.000 0.531 116 A N 1.654 124.462 122.820 -0.019 0.000 1.825 116 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 116 A C 2.361 179.932 177.584 -0.021 0.000 1.206 116 A CA 1.583 53.612 52.037 -0.013 0.000 0.609 116 A CB -1.411 17.584 19.000 -0.008 0.000 0.851 116 A HN 0.928 nan 8.150 nan 0.000 0.445 117 A N -0.726 122.078 122.820 -0.027 0.000 2.009 117 A HA -0.109 4.211 4.320 -0.000 0.000 0.222 117 A C 2.313 179.845 177.584 -0.086 0.000 1.175 117 A CA 2.287 54.300 52.037 -0.041 0.000 0.651 117 A CB -1.205 17.767 19.000 -0.048 0.000 0.815 117 A HN 0.923 nan 8.150 nan 0.000 0.459 118 V N -0.480 119.361 119.914 -0.123 0.000 2.239 118 V HA -0.223 3.897 4.120 -0.000 0.000 0.236 118 V C 2.284 178.218 176.094 -0.266 0.000 1.040 118 V CA 2.095 64.235 62.300 -0.267 0.000 0.996 118 V CB -0.751 30.918 31.823 -0.258 0.000 0.640 118 V HN 0.681 nan 8.190 nan 0.000 0.456 119 R N -0.242 120.177 120.500 -0.136 0.000 2.261 119 R HA -0.298 4.042 4.340 -0.000 0.000 0.252 119 R C 1.976 178.298 176.300 0.036 0.000 1.116 119 R CA 2.909 59.000 56.100 -0.015 0.000 0.942 119 R CB -1.108 29.205 30.300 0.021 0.000 0.932 119 R HN 0.665 nan 8.270 nan 0.000 0.441 120 I N 0.243 120.840 120.570 0.044 0.000 2.044 120 I HA -0.361 3.809 4.170 -0.000 0.000 0.234 120 I C 2.715 178.903 176.117 0.119 0.000 1.031 120 I CA 1.617 62.993 61.300 0.128 0.000 1.305 120 I CB -0.902 37.189 38.000 0.151 0.000 1.026 120 I HN 0.297 nan 8.210 nan 0.000 0.392 121 A N 0.354 123.196 122.820 0.037 0.000 1.894 121 A HA -0.351 3.969 4.320 -0.000 0.000 0.220 121 A C 2.163 179.827 177.584 0.132 0.000 1.237 121 A CA 2.625 54.682 52.037 0.032 0.000 0.660 121 A CB -1.779 17.192 19.000 -0.049 0.000 0.835 121 A HN 0.618 nan 8.150 nan 0.000 0.461 122 H N -1.719 117.380 119.070 0.048 0.000 2.265 122 H HA -0.206 4.350 4.556 -0.000 0.000 0.293 122 H C 2.328 177.692 175.328 0.059 0.000 1.089 122 H CA 1.433 57.508 56.048 0.045 0.000 1.244 122 H CB -0.034 29.751 29.762 0.038 0.000 1.355 122 H HN 0.623 nan 8.280 nan 0.000 0.485 123 E N 1.099 121.431 120.200 0.220 0.000 2.065 123 E HA -0.195 4.155 4.350 -0.000 0.000 0.201 123 E C 2.133 178.824 176.600 0.152 0.000 1.016 123 E CA 1.227 57.727 56.400 0.167 0.000 0.818 123 E CB -0.380 29.429 29.700 0.181 0.000 0.749 123 E HN 0.311 nan 8.360 nan 0.000 0.453 124 L N -0.295 121.026 121.223 0.163 0.000 1.944 124 L HA -0.274 4.066 4.340 -0.000 0.000 0.218 124 L C 2.731 179.665 176.870 0.106 0.000 1.075 124 L CA 2.358 57.281 54.840 0.139 0.000 0.767 124 L CB -0.668 41.470 42.059 0.132 0.000 0.890 124 L HN 0.250 nan 8.230 nan 0.000 0.434 125 M N -0.739 118.922 119.600 0.103 0.000 2.163 125 M HA -0.315 4.165 4.480 -0.000 0.000 0.258 125 M C 2.025 178.359 176.300 0.056 0.000 1.071 125 M CA 2.164 57.509 55.300 0.076 0.000 1.093 125 M CB -1.071 31.577 32.600 0.080 0.000 1.285 125 M HN 0.220 nan 8.290 nan 0.000 0.420 126 D N 0.553 120.987 120.400 0.056 0.000 2.170 126 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 126 D C 1.923 178.245 176.300 0.036 0.000 1.004 126 D CA 2.023 56.042 54.000 0.033 0.000 0.860 126 D CB -0.232 40.590 40.800 0.036 0.000 0.931 126 D HN 0.467 nan 8.370 nan 0.000 0.448 127 A N 0.616 123.469 122.820 0.055 0.000 1.855 127 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 127 A C 2.301 179.906 177.584 0.036 0.000 1.191 127 A CA 2.109 54.176 52.037 0.050 0.000 0.613 127 A CB -1.035 18.010 19.000 0.074 0.000 0.829 127 A HN 0.236 nan 8.150 nan 0.000 0.442 128 A N -0.315 122.529 122.820 0.040 0.000 2.032 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 128 A C 1.790 179.386 177.584 0.021 0.000 1.165 128 A CA 1.724 53.778 52.037 0.029 0.000 0.645 128 A CB -0.467 18.554 19.000 0.036 0.000 0.807 128 A HN 0.664 nan 8.150 nan 0.000 0.453 129 E N -1.967 118.245 120.200 0.020 0.000 2.479 129 E HA 0.275 4.625 4.350 -0.000 0.000 0.193 129 E C 0.931 177.534 176.600 0.006 0.000 1.049 129 E CA 0.290 56.696 56.400 0.011 0.000 0.870 129 E CB 0.061 29.765 29.700 0.007 0.000 0.944 129 E HN 0.758 nan 8.360 nan 0.000 0.492 130 G N 2.523 111.327 108.800 0.008 0.000 2.130 130 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 130 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 130 G C -0.004 174.894 174.900 -0.003 0.000 0.999 130 G CA 0.516 45.617 45.100 0.002 0.000 0.686 130 G HN 0.302 nan 8.290 nan 0.000 0.515 131 K N -1.217 119.183 120.400 0.001 0.000 2.495 131 K HA 0.852 5.172 4.320 -0.000 0.000 0.268 131 K C 0.082 176.685 176.600 0.005 0.000 1.008 131 K CA -0.669 55.616 56.287 -0.004 0.000 0.882 131 K CB 2.163 34.659 32.500 -0.007 0.000 1.443 131 K HN 1.800 nan 8.250 nan 0.000 0.447 132 G N -0.642 108.158 108.800 -0.000 0.000 2.697 132 G HA2 0.131 4.091 3.960 -0.000 0.000 0.684 132 G HA3 0.131 4.091 3.960 -0.000 0.000 0.684 132 G C 0.505 175.402 174.900 -0.006 0.000 1.274 132 G CA -0.360 44.747 45.100 0.012 0.000 0.806 132 G HN 0.903 nan 8.290 nan 0.000 0.644 133 G N 0.269 109.069 108.800 -0.000 0.000 2.517 133 G HA2 0.157 4.117 3.960 -0.000 0.000 0.222 133 G HA3 0.157 4.117 3.960 -0.000 0.000 0.222 133 G C 1.926 176.787 174.900 -0.066 0.000 1.109 133 G CA 2.888 47.972 45.100 -0.027 0.000 0.746 133 G HN 1.959 nan 8.290 nan 0.000 0.576 134 A N 0.243 123.051 122.820 -0.020 0.000 1.825 134 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 134 A C 2.513 180.028 177.584 -0.115 0.000 1.206 134 A CA 1.733 53.755 52.037 -0.025 0.000 0.609 134 A CB -0.856 18.206 19.000 0.103 0.000 0.851 134 A HN 0.305 nan 8.150 nan 0.000 0.445 135 V N 1.130 121.015 119.914 -0.048 0.000 2.688 135 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 135 V C 2.523 178.546 176.094 -0.119 0.000 1.084 135 V CA 2.184 64.445 62.300 -0.065 0.000 1.103 135 V CB -0.799 31.010 31.823 -0.024 0.000 0.688 135 V HN 0.536 nan 8.190 nan 0.000 0.480 136 K N 1.148 121.473 120.400 -0.126 0.000 1.965 136 K HA -0.200 4.120 4.320 -0.000 0.000 0.214 136 K C 2.198 178.668 176.600 -0.218 0.000 1.046 136 K CA 1.842 58.049 56.287 -0.134 0.000 0.944 136 K CB -0.303 32.134 32.500 -0.104 0.000 0.726 136 K HN 0.419 nan 8.250 nan 0.000 0.441 137 K N 0.900 121.099 120.400 -0.336 0.000 2.113 137 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 137 K C 2.208 178.431 176.600 -0.628 0.000 1.047 137 K CA 1.271 57.248 56.287 -0.517 0.000 0.928 137 K CB -0.163 31.839 32.500 -0.829 0.000 0.716 137 K HN 0.097 nan 8.250 nan 0.000 0.446 138 K N 1.925 121.939 120.400 -0.644 0.000 2.057 138 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 138 K C 1.473 177.957 176.600 -0.194 0.000 1.049 138 K CA 1.685 57.707 56.287 -0.442 0.000 0.931 138 K CB 0.094 32.472 32.500 -0.204 0.000 0.714 138 K HN 0.277 nan 8.250 nan 0.000 0.440 139 E N -0.172 119.935 120.200 -0.155 0.000 2.385 139 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 139 E C 1.246 177.795 176.600 -0.084 0.000 1.013 139 E CA 0.470 56.819 56.400 -0.086 0.000 0.866 139 E CB 0.104 29.765 29.700 -0.064 0.000 0.832 139 E HN 0.306 nan 8.360 nan 0.000 0.500 140 D N 0.145 120.470 120.400 -0.124 0.000 2.183 140 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 140 D C 1.831 178.089 176.300 -0.071 0.000 0.969 140 D CA 0.537 54.480 54.000 -0.096 0.000 0.842 140 D CB 0.351 41.079 40.800 -0.121 0.000 0.957 140 D HN -0.054 nan 8.370 nan 0.000 0.484 141 V N 0.413 120.271 119.914 -0.093 0.000 2.300 141 V HA -0.126 3.994 4.120 -0.000 0.000 0.241 141 V C 2.097 178.200 176.094 0.015 0.000 1.034 141 V CA 1.218 63.506 62.300 -0.019 0.000 1.021 141 V CB -0.423 31.408 31.823 0.013 0.000 0.662 141 V HN 0.139 nan 8.190 nan 0.000 0.458 142 E N -0.003 120.201 120.200 0.008 0.000 2.208 142 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 142 E C 2.413 179.021 176.600 0.013 0.000 1.014 142 E CA 1.327 57.741 56.400 0.023 0.000 0.819 142 E CB -0.190 29.518 29.700 0.013 0.000 0.735 142 E HN 0.316 nan 8.360 nan 0.000 0.469 143 R N 0.373 120.872 120.500 -0.002 0.000 2.090 143 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 143 R C 2.166 178.469 176.300 0.005 0.000 1.110 143 R CA 0.852 56.950 56.100 -0.004 0.000 0.973 143 R CB -0.117 30.174 30.300 -0.014 0.000 0.869 143 R HN 0.170 nan 8.270 nan 0.000 0.440 144 M N 0.688 120.298 119.600 0.016 0.000 2.116 144 M HA -0.222 4.258 4.480 -0.000 0.000 0.255 144 M C 2.357 178.676 176.300 0.032 0.000 1.075 144 M CA 1.954 57.273 55.300 0.030 0.000 1.087 144 M CB -1.268 31.362 32.600 0.050 0.000 1.340 144 M HN 0.245 nan 8.290 nan 0.000 0.402 145 A N -0.021 122.819 122.820 0.034 0.000 1.851 145 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 145 A C 1.205 178.790 177.584 0.002 0.000 1.195 145 A CA 1.322 53.376 52.037 0.030 0.000 0.622 145 A CB -0.665 18.355 19.000 0.034 0.000 0.831 145 A HN 0.487 nan 8.150 nan 0.000 0.444 146 E N 0.056 120.254 120.200 -0.003 0.000 2.614 146 E HA 0.385 4.735 4.350 -0.000 0.000 0.321 146 E C 0.499 177.083 176.600 -0.027 0.000 1.354 146 E CA 0.679 57.068 56.400 -0.019 0.000 1.469 146 E CB -0.545 29.147 29.700 -0.014 0.000 1.197 146 E HN 0.567 nan 8.360 nan 0.000 0.497 147 A N 1.116 123.912 122.820 -0.040 0.000 1.428 147 A HA -0.001 4.319 4.320 -0.000 0.000 0.209 147 A C 0.890 178.413 177.584 -0.102 0.000 1.887 147 A CA -0.251 51.757 52.037 -0.049 0.000 1.545 147 A CB -0.003 18.989 19.000 -0.014 0.000 1.456 147 A HN 0.304 nan 8.150 nan 0.000 0.330 148 N N 0.273 118.925 118.700 -0.081 0.000 2.251 148 N HA 0.164 4.904 4.740 -0.000 0.000 0.217 148 N C 1.114 176.504 175.510 -0.201 0.000 1.124 148 N CA -0.248 52.702 53.050 -0.166 0.000 0.843 148 N CB 0.369 38.931 38.487 0.125 0.000 1.024 148 N HN 0.244 nan 8.380 nan 0.000 0.501 149 R N 0.925 121.342 120.500 -0.139 0.000 2.341 149 R HA 0.123 4.463 4.340 -0.000 0.000 0.213 149 R C 1.256 177.464 176.300 -0.152 0.000 1.082 149 R CA 0.343 56.385 56.100 -0.097 0.000 1.017 149 R CB -0.331 29.932 30.300 -0.062 0.000 0.860 149 R HN 0.327 nan 8.270 nan 0.000 0.473 150 A N 0.796 123.436 122.820 -0.300 0.000 1.823 150 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 150 A C 0.535 177.976 177.584 -0.238 0.000 1.227 150 A CA 1.130 52.970 52.037 -0.329 0.000 0.616 150 A CB -0.872 17.815 19.000 -0.522 0.000 0.874 150 A HN 0.365 nan 8.150 nan 0.000 0.455 151 Y N -1.203 119.022 120.300 -0.124 0.000 2.667 151 Y HA 0.666 5.216 4.550 0.000 0.000 0.340 151 Y C 0.821 176.433 175.900 -0.480 0.000 1.303 151 Y CA -1.403 56.535 58.100 -0.270 0.000 1.769 151 Y CB -1.168 36.971 38.460 -0.535 0.000 1.804 151 Y HN 0.221 nan 8.280 nan 0.000 0.451 152 A N 1.336 124.131 122.820 -0.043 0.000 2.348 152 A HA -0.002 4.317 4.320 -0.000 0.000 0.224 152 A C 1.287 178.845 177.584 -0.044 0.000 1.227 152 A CA -0.132 51.869 52.037 -0.060 0.000 0.885 152 A CB -0.849 18.157 19.000 0.010 0.000 0.933 152 A HN 0.809 nan 8.150 nan 0.000 0.506 153 H N -1.488 117.509 119.070 -0.120 0.000 2.832 153 H HA 0.102 4.658 4.556 -0.000 0.000 0.297 153 H C 0.313 175.792 175.328 0.251 0.000 1.103 153 H CA 0.280 56.346 56.048 0.030 0.000 1.201 153 H CB -0.886 28.893 29.762 0.028 0.000 1.291 153 H HN 0.722 nan 8.280 nan 0.000 0.614 154 Y N 0.761 120.955 120.300 -0.177 0.000 2.607 154 Y HA 0.024 4.574 4.550 0.000 0.000 0.276 154 Y C 1.137 177.047 175.900 0.017 0.000 1.117 154 Y CA -0.566 57.438 58.100 -0.160 0.000 1.273 154 Y CB 0.498 38.813 38.460 -0.242 0.000 1.282 154 Y HN 0.072 nan 8.280 nan 0.000 0.514 155 R N -1.000 119.637 120.500 0.228 0.000 3.864 155 R HA -0.362 3.978 4.340 -0.000 0.000 0.295 155 R C 0.008 176.499 176.300 0.319 0.000 0.444 155 R CA 1.612 57.838 56.100 0.209 0.000 1.092 155 R CB -2.133 28.265 30.300 0.162 0.000 0.912 155 R HN 0.523 nan 8.270 nan 0.000 0.587 156 W N 0.000 121.324 121.300 0.040 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.357 57.345 0.021 0.000 1.226 156 W CB 0.000 29.470 29.460 0.017 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535