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 2wh4_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DYGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAYDEA Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.074 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 L N 3.711 124.980 121.223 0.076 0.000 1.266 2 L HA 0.073 4.413 4.340 -0.000 0.000 0.658 2 L C -1.772 175.142 176.870 0.074 0.000 1.074 2 L CA 0.668 55.589 54.840 0.136 0.000 1.371 2 L CB -0.553 41.623 42.059 0.196 0.000 2.231 2 L HN 0.805 nan 8.230 nan 0.000 1.044 3 M N 3.999 123.587 119.600 -0.021 0.000 2.593 3 M HA 0.920 5.400 4.480 -0.000 0.000 0.290 3 M C -2.481 173.700 176.300 -0.197 0.000 1.244 3 M CA -1.597 53.479 55.300 -0.373 0.000 0.857 3 M CB 2.116 34.346 32.600 -0.617 0.000 1.738 3 M HN 0.237 nan 8.290 nan 0.000 0.461 4 P HA 0.116 nan 4.420 nan 0.000 0.271 4 P C -0.862 176.385 177.300 -0.089 0.000 1.238 4 P CA -0.065 62.994 63.100 -0.068 0.000 0.794 4 P CB 0.839 32.446 31.700 -0.155 0.000 0.959 5 R N 0.094 120.582 120.500 -0.019 0.000 2.613 5 R HA 0.166 4.506 4.340 -0.000 0.000 0.361 5 R C 0.557 176.844 176.300 -0.022 0.000 1.072 5 R CA -0.187 55.899 56.100 -0.024 0.000 1.089 5 R CB 0.136 30.433 30.300 -0.005 0.000 1.343 5 R HN 0.370 nan 8.270 nan 0.000 0.571 6 R N -0.849 119.634 120.500 -0.028 0.000 2.939 6 R HA 0.260 4.600 4.340 -0.000 0.000 0.092 6 R C -0.863 175.419 176.300 -0.030 0.000 0.560 6 R CA -0.484 55.600 56.100 -0.027 0.000 0.371 6 R CB -0.479 29.807 30.300 -0.023 0.000 0.313 6 R HN 0.110 nan 8.270 nan 0.000 0.321 7 M N 1.057 120.635 119.600 -0.036 0.000 4.192 7 M HA -0.141 4.339 4.480 -0.000 0.000 0.157 7 M C -0.276 175.950 176.300 -0.123 0.000 1.510 7 M CA 0.774 56.047 55.300 -0.044 0.000 1.104 7 M CB -0.073 32.529 32.600 0.003 0.000 1.326 7 M HN 0.535 nan 8.290 nan 0.000 0.190 8 K N 2.223 122.479 120.400 -0.241 0.000 2.228 8 K HA 0.081 4.401 4.320 -0.000 0.000 0.202 8 K C -0.514 175.589 176.600 -0.829 0.000 1.051 8 K CA 1.280 57.226 56.287 -0.569 0.000 0.960 8 K CB 0.113 32.141 32.500 -0.786 0.000 0.743 8 K HN 0.586 nan 8.250 nan 0.000 0.458 9 Y N 0.607 120.912 120.300 0.009 0.000 2.391 9 Y HA 0.242 4.792 4.550 -0.000 0.000 0.341 9 Y C 1.066 176.972 175.900 0.010 0.000 0.965 9 Y CA -1.322 56.781 58.100 0.006 0.000 1.067 9 Y CB 1.456 39.916 38.460 0.000 0.000 1.199 9 Y HN -0.140 nan 8.280 nan 0.000 0.450 10 R N 0.921 121.502 120.500 0.134 0.000 2.115 10 R HA 0.099 4.439 4.340 -0.000 0.000 0.230 10 R C -0.585 175.751 176.300 0.061 0.000 1.111 10 R CA 0.933 57.083 56.100 0.084 0.000 0.976 10 R CB 0.066 30.398 30.300 0.053 0.000 0.870 10 R HN 0.453 nan 8.270 nan 0.000 0.445 11 K N 1.165 121.600 120.400 0.058 0.000 2.371 11 K HA 0.206 4.526 4.320 -0.000 0.000 0.251 11 K C -1.135 175.469 176.600 0.006 0.000 0.934 11 K CA -0.772 55.515 56.287 0.000 0.000 0.798 11 K CB 2.268 34.752 32.500 -0.026 0.000 1.204 11 K HN 0.188 nan 8.250 nan 0.000 0.427 12 Q N 1.250 121.033 119.800 -0.027 0.000 2.421 12 Q HA 0.324 4.664 4.340 -0.000 0.000 0.280 12 Q C -1.002 174.973 176.000 -0.041 0.000 1.085 12 Q CA -1.133 54.652 55.803 -0.030 0.000 0.807 12 Q CB 1.642 30.375 28.738 -0.009 0.000 1.405 12 Q HN 0.404 nan 8.270 nan 0.000 0.419 13 Q N 0.850 120.633 119.800 -0.029 0.000 2.428 13 Q HA 0.015 4.355 4.340 -0.000 0.000 0.276 13 Q C 0.614 176.634 176.000 0.033 0.000 1.059 13 Q CA 0.140 55.942 55.803 -0.001 0.000 0.923 13 Q CB 0.758 29.496 28.738 -0.001 0.000 1.283 13 Q HN 0.603 nan 8.270 nan 0.000 0.447 14 R N 0.908 121.466 120.500 0.096 0.000 2.120 14 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 14 R C 0.900 177.386 176.300 0.310 0.000 1.123 14 R CA 1.109 57.355 56.100 0.243 0.000 0.975 14 R CB -0.441 30.025 30.300 0.277 0.000 0.866 14 R HN 0.945 nan 8.270 nan 0.000 0.446 15 G N 0.232 109.138 108.800 0.175 0.000 2.645 15 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.246 15 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.246 15 G C -0.628 174.371 174.900 0.166 0.000 1.322 15 G CA 0.255 45.451 45.100 0.159 0.000 0.898 15 G HN 0.456 nan 8.290 nan 0.000 0.573 16 R N -1.644 118.937 120.500 0.134 0.000 2.739 16 R HA 0.648 4.988 4.340 -0.000 0.000 0.271 16 R C -0.964 175.377 176.300 0.068 0.000 1.010 16 R CA -1.002 55.142 56.100 0.074 0.000 0.897 16 R CB 1.098 31.420 30.300 0.037 0.000 1.236 16 R HN 0.584 nan 8.270 nan 0.000 0.466 17 L N 3.685 124.913 121.223 0.008 0.000 2.387 17 L HA 0.454 4.794 4.340 -0.000 0.000 0.259 17 L C -0.581 176.282 176.870 -0.012 0.000 1.050 17 L CA -0.539 54.302 54.840 0.002 0.000 0.922 17 L CB 1.191 43.218 42.059 -0.053 0.000 1.280 17 L HN 0.406 nan 8.230 nan 0.000 0.449 18 K N 2.186 122.588 120.400 0.003 0.000 2.263 18 K HA 0.353 4.673 4.320 -0.000 0.000 0.282 18 K C 0.906 177.503 176.600 -0.005 0.000 1.089 18 K CA -0.397 55.888 56.287 -0.005 0.000 0.907 18 K CB 1.554 34.055 32.500 0.000 0.000 1.148 18 K HN 0.609 nan 8.250 nan 0.000 0.470 19 G N 2.414 111.207 108.800 -0.013 0.000 3.748 19 G HA2 0.104 4.064 3.960 -0.000 0.000 0.279 19 G HA3 0.104 4.064 3.960 -0.000 0.000 0.279 19 G C -0.153 174.740 174.900 -0.011 0.000 1.302 19 G CA 0.113 45.205 45.100 -0.014 0.000 0.919 19 G HN 0.999 nan 8.290 nan 0.000 0.638 20 A N -1.178 121.634 122.820 -0.014 0.000 2.348 20 A HA 0.174 4.494 4.320 -0.000 0.000 0.653 20 A C 0.686 178.259 177.584 -0.018 0.000 0.215 20 A CA 0.705 52.733 52.037 -0.015 0.000 0.165 20 A CB -2.021 16.973 19.000 -0.011 0.000 3.786 20 A HN 2.147 nan 8.150 nan 0.000 0.522 21 T N 2.825 117.362 114.554 -0.027 0.000 2.855 21 T HA 0.258 4.608 4.350 -0.000 0.000 0.314 21 T C 1.475 176.152 174.700 -0.038 0.000 1.077 21 T CA 0.368 62.448 62.100 -0.034 0.000 1.095 21 T CB 0.911 69.746 68.868 -0.054 0.000 0.987 21 T HN 0.811 nan 8.240 nan 0.000 0.546 22 K N 0.117 120.496 120.400 -0.036 0.000 2.365 22 K HA 0.200 4.520 4.320 -0.000 0.000 0.197 22 K C 0.817 177.378 176.600 -0.066 0.000 1.042 22 K CA 0.374 56.639 56.287 -0.036 0.000 0.987 22 K CB -0.018 32.470 32.500 -0.021 0.000 0.779 22 K HN 0.875 nan 8.250 nan 0.000 0.484 23 G N -2.188 106.554 108.800 -0.097 0.000 2.328 23 G HA2 0.363 4.323 3.960 -0.000 0.000 0.295 23 G HA3 0.363 4.323 3.960 -0.000 0.000 0.295 23 G C -0.264 174.512 174.900 -0.207 0.000 1.413 23 G CA -0.205 44.792 45.100 -0.172 0.000 0.817 23 G HN 0.170 nan 8.290 nan 0.000 0.546 24 G N -0.179 108.406 108.800 -0.358 0.000 2.203 24 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.231 24 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.231 24 G C 0.541 175.287 174.900 -0.257 0.000 1.058 24 G CA 1.182 46.090 45.100 -0.319 0.000 0.781 24 G HN 1.426 nan 8.290 nan 0.000 0.496 25 D N -0.746 119.452 120.400 -0.335 0.000 2.271 25 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 25 D C 1.094 177.362 176.300 -0.053 0.000 0.967 25 D CA 1.188 55.092 54.000 -0.160 0.000 0.867 25 D CB -0.274 40.450 40.800 -0.126 0.000 0.960 25 D HN 0.707 nan 8.370 nan 0.000 0.509 26 Y N 0.279 120.533 120.300 -0.076 0.000 2.376 26 Y HA 0.548 5.098 4.550 -0.000 0.000 0.325 26 Y C -0.055 175.821 175.900 -0.039 0.000 1.199 26 Y CA -2.836 55.222 58.100 -0.069 0.000 1.206 26 Y CB 0.710 39.057 38.460 -0.188 0.000 1.229 26 Y HN -0.190 nan 8.280 nan 0.000 0.480 27 V N 2.911 122.992 119.914 0.278 0.000 2.353 27 V HA 0.649 4.769 4.120 -0.000 0.000 0.264 27 V C 0.242 176.434 176.094 0.164 0.000 1.049 27 V CA 0.134 62.556 62.300 0.203 0.000 0.896 27 V CB -0.190 31.710 31.823 0.129 0.000 1.025 27 V HN 1.114 nan 8.190 nan 0.000 0.475 28 A N 5.402 128.379 122.820 0.260 0.000 2.630 28 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 28 A C 0.349 178.053 177.584 0.201 0.000 1.267 28 A CA -0.082 52.048 52.037 0.155 0.000 0.950 28 A CB -0.130 18.977 19.000 0.177 0.000 1.144 28 A HN 0.794 nan 8.150 nan 0.000 0.527 29 F N -1.363 118.463 119.950 -0.206 0.000 1.941 29 F HA 0.413 4.940 4.527 -0.000 0.000 0.230 29 F C 1.665 177.294 175.800 -0.286 0.000 1.181 29 F CA 0.249 57.967 58.000 -0.469 0.000 1.294 29 F CB -0.482 37.906 39.000 -1.021 0.000 1.748 29 F HN 0.197 nan 8.300 nan 0.000 0.419 30 G N -0.257 108.646 108.800 0.171 0.000 2.531 30 G HA2 0.252 4.212 3.960 -0.000 0.000 0.281 30 G HA3 0.252 4.212 3.960 -0.000 0.000 0.281 30 G C 0.093 175.135 174.900 0.235 0.000 1.382 30 G CA -0.071 45.273 45.100 0.406 0.000 1.045 30 G HN 0.130 nan 8.290 nan 0.000 0.533 31 D N -0.895 119.658 120.400 0.256 0.000 2.113 31 D HA 0.013 4.653 4.640 -0.000 0.000 0.206 31 D C 0.005 176.317 176.300 0.020 0.000 0.979 31 D CA 1.369 55.451 54.000 0.137 0.000 0.862 31 D CB -0.117 40.859 40.800 0.294 0.000 1.013 31 D HN 0.257 nan 8.370 nan 0.000 0.455 32 Y N -0.169 120.215 120.300 0.140 0.000 2.457 32 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 32 Y C 0.992 176.984 175.900 0.154 0.000 1.119 32 Y CA -0.704 57.471 58.100 0.125 0.000 1.143 32 Y CB 2.152 40.676 38.460 0.106 0.000 1.230 32 Y HN -0.098 nan 8.280 nan 0.000 0.469 33 G N 0.692 109.654 108.800 0.271 0.000 2.766 33 G HA2 0.593 4.553 3.960 -0.000 0.000 0.288 33 G HA3 0.593 4.553 3.960 -0.000 0.000 0.288 33 G C -2.466 172.533 174.900 0.166 0.000 1.408 33 G CA -0.823 44.411 45.100 0.224 0.000 0.852 33 G HN 0.438 nan 8.290 nan 0.000 0.487 34 L N 0.649 121.952 121.223 0.134 0.000 2.356 34 L HA 0.781 5.121 4.340 -0.000 0.000 0.277 34 L C -0.667 176.185 176.870 -0.029 0.000 0.996 34 L CA -1.026 53.840 54.840 0.043 0.000 0.822 34 L CB 1.618 43.690 42.059 0.020 0.000 1.256 34 L HN 0.483 nan 8.230 nan 0.000 0.413 35 V N 5.174 125.068 119.914 -0.033 0.000 2.555 35 V HA 0.886 5.006 4.120 -0.000 0.000 0.302 35 V C 0.014 176.065 176.094 -0.072 0.000 1.038 35 V CA -0.283 61.987 62.300 -0.051 0.000 0.887 35 V CB 1.842 33.655 31.823 -0.017 0.000 0.991 35 V HN 1.030 nan 8.190 nan 0.000 0.434 36 A N 5.869 128.637 122.820 -0.086 0.000 2.401 36 A HA 0.579 4.899 4.320 -0.000 0.000 0.259 36 A C 0.524 178.075 177.584 -0.056 0.000 1.103 36 A CA -0.232 51.756 52.037 -0.082 0.000 0.789 36 A CB 0.536 19.483 19.000 -0.088 0.000 1.035 36 A HN 0.985 nan 8.150 nan 0.000 0.491 37 L N 1.008 122.200 121.223 -0.051 0.000 2.316 37 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 37 L C 0.835 177.683 176.870 -0.037 0.000 1.070 37 L CA 0.434 55.251 54.840 -0.038 0.000 0.820 37 L CB -0.153 41.886 42.059 -0.034 0.000 0.992 37 L HN 0.861 nan 8.230 nan 0.000 0.466 38 E N 1.040 121.214 120.200 -0.043 0.000 2.227 38 E HA 0.393 4.743 4.350 -0.000 0.000 0.268 38 E C -2.624 173.947 176.600 -0.048 0.000 0.907 38 E CA -2.558 53.815 56.400 -0.044 0.000 0.786 38 E CB 1.326 30.998 29.700 -0.045 0.000 1.191 38 E HN -0.165 nan 8.360 nan 0.000 0.411 39 P HA 0.210 nan 4.420 nan 0.000 0.269 39 P C -0.853 176.403 177.300 -0.072 0.000 1.209 39 P CA 0.124 63.193 63.100 -0.051 0.000 0.776 39 P CB 1.035 32.701 31.700 -0.058 0.000 0.876 40 A N 2.014 124.803 122.820 -0.051 0.000 2.522 40 A HA 0.440 4.760 4.320 -0.000 0.000 0.294 40 A C -1.990 175.654 177.584 0.099 0.000 1.001 40 A CA -0.795 51.203 52.037 -0.065 0.000 0.642 40 A CB 0.313 19.280 19.000 -0.055 0.000 1.326 40 A HN 0.353 nan 8.150 nan 0.000 0.435 41 W N 1.115 122.376 121.300 -0.065 0.000 2.316 41 W HA 0.603 5.263 4.660 -0.000 0.000 0.308 41 W C -0.616 175.851 176.519 -0.087 0.000 1.106 41 W CA -1.110 56.191 57.345 -0.073 0.000 1.262 41 W CB 0.926 30.329 29.460 -0.095 0.000 1.233 41 W HN 0.428 nan 8.180 nan 0.000 0.447 42 I N 2.985 123.637 120.570 0.137 0.000 2.472 42 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 42 I C 1.219 177.357 176.117 0.036 0.000 1.016 42 I CA -0.185 61.151 61.300 0.060 0.000 1.348 42 I CB 0.979 39.000 38.000 0.034 0.000 1.417 42 I HN 0.280 nan 8.210 nan 0.000 0.521 43 T N 2.407 116.972 114.554 0.017 0.000 2.899 43 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 43 T C 1.168 175.891 174.700 0.038 0.000 1.004 43 T CA -0.216 61.883 62.100 -0.002 0.000 1.043 43 T CB 1.312 70.166 68.868 -0.023 0.000 1.013 43 T HN 0.607 nan 8.240 nan 0.000 0.518 44 A N 1.540 124.388 122.820 0.048 0.000 1.902 44 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 44 A C 2.489 180.116 177.584 0.073 0.000 1.181 44 A CA 1.452 53.533 52.037 0.073 0.000 0.623 44 A CB -0.887 18.171 19.000 0.096 0.000 0.818 44 A HN 0.919 nan 8.150 nan 0.000 0.443 45 Q N -0.003 119.832 119.800 0.059 0.000 2.135 45 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 45 Q C 1.871 177.905 176.000 0.056 0.000 0.981 45 Q CA 1.874 57.708 55.803 0.052 0.000 0.856 45 Q CB -0.637 28.125 28.738 0.041 0.000 0.902 45 Q HN 0.848 nan 8.270 nan 0.000 0.425 46 Q N 0.469 120.305 119.800 0.060 0.000 2.062 46 Q HA 0.029 4.369 4.340 -0.000 0.000 0.196 46 Q C 2.412 178.484 176.000 0.121 0.000 0.967 46 Q CA 0.829 56.676 55.803 0.074 0.000 0.832 46 Q CB -0.046 28.727 28.738 0.058 0.000 0.899 46 Q HN 0.327 nan 8.270 nan 0.000 0.442 47 I N 0.906 121.565 120.570 0.148 0.000 2.091 47 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 47 I C 2.518 178.722 176.117 0.144 0.000 1.061 47 I CA 1.589 63.033 61.300 0.241 0.000 1.317 47 I CB -0.310 37.825 38.000 0.224 0.000 1.031 47 I HN 0.270 nan 8.210 nan 0.000 0.401 48 E N 1.625 121.875 120.200 0.084 0.000 2.033 48 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 48 E C 1.980 178.594 176.600 0.022 0.000 1.011 48 E CA 2.006 58.426 56.400 0.033 0.000 0.815 48 E CB -0.407 29.315 29.700 0.037 0.000 0.755 48 E HN 0.410 nan 8.360 nan 0.000 0.451 49 A N -0.357 122.488 122.820 0.042 0.000 2.285 49 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 49 A C 2.021 179.630 177.584 0.041 0.000 1.188 49 A CA 1.973 54.032 52.037 0.036 0.000 0.707 49 A CB -0.735 18.291 19.000 0.043 0.000 0.771 49 A HN 0.413 nan 8.150 nan 0.000 0.488 50 A N -1.483 121.370 122.820 0.056 0.000 2.138 50 A HA 0.254 4.574 4.320 -0.000 0.000 0.203 50 A C 1.985 179.537 177.584 -0.053 0.000 1.286 50 A CA 0.626 52.708 52.037 0.075 0.000 0.929 50 A CB -0.144 19.017 19.000 0.268 0.000 0.975 50 A HN 0.411 nan 8.150 nan 0.000 0.480 51 R N 0.315 120.738 120.500 -0.129 0.000 2.092 51 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 51 R C 2.064 178.268 176.300 -0.160 0.000 1.119 51 R CA 1.856 57.811 56.100 -0.243 0.000 0.970 51 R CB -0.207 29.963 30.300 -0.217 0.000 0.864 51 R HN 0.444 nan 8.270 nan 0.000 0.440 52 V N -0.277 119.581 119.914 -0.092 0.000 2.346 52 V HA -0.011 4.109 4.120 -0.000 0.000 0.244 52 V C 2.191 178.240 176.094 -0.076 0.000 1.037 52 V CA 1.777 64.035 62.300 -0.070 0.000 1.029 52 V CB -0.628 31.174 31.823 -0.035 0.000 0.663 52 V HN 0.344 nan 8.190 nan 0.000 0.454 53 A N 0.106 122.893 122.820 -0.055 0.000 1.940 53 A HA -0.340 3.980 4.320 -0.000 0.000 0.221 53 A C 2.268 179.790 177.584 -0.102 0.000 1.190 53 A CA 3.040 55.052 52.037 -0.042 0.000 0.647 53 A CB -0.775 18.220 19.000 -0.010 0.000 0.821 53 A HN 0.704 nan 8.150 nan 0.000 0.457 54 M N -0.494 118.995 119.600 -0.184 0.000 2.091 54 M HA -0.135 4.345 4.480 -0.000 0.000 0.259 54 M C 2.251 178.233 176.300 -0.530 0.000 1.076 54 M CA 2.418 57.492 55.300 -0.377 0.000 1.111 54 M CB -0.512 31.873 32.600 -0.359 0.000 1.291 54 M HN 0.534 nan 8.290 nan 0.000 0.417 55 V N -0.545 119.170 119.914 -0.333 0.000 2.214 55 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 55 V C 2.251 178.303 176.094 -0.070 0.000 1.051 55 V CA 2.466 64.668 62.300 -0.163 0.000 1.003 55 V CB -1.229 30.582 31.823 -0.021 0.000 0.635 55 V HN 0.633 nan 8.190 nan 0.000 0.447 56 R N 0.282 120.756 120.500 -0.044 0.000 2.190 56 R HA -0.302 4.038 4.340 -0.000 0.000 0.255 56 R C 2.483 178.787 176.300 0.006 0.000 1.143 56 R CA 2.668 58.763 56.100 -0.009 0.000 0.965 56 R CB -1.651 28.640 30.300 -0.015 0.000 0.889 56 R HN 0.914 nan 8.270 nan 0.000 0.448 57 H N -0.186 118.806 119.070 -0.130 0.000 2.253 57 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 57 H C 0.171 175.509 175.328 0.016 0.000 1.074 57 H CA 1.905 57.894 56.048 -0.099 0.000 1.263 57 H CB -0.421 29.228 29.762 -0.189 0.000 1.363 57 H HN 0.255 nan 8.280 nan 0.000 0.489 58 F N 2.535 122.645 119.950 0.267 0.000 2.441 58 F HA 0.387 4.914 4.527 -0.000 0.000 0.337 58 F C -0.007 175.815 175.800 0.038 0.000 1.182 58 F CA -1.643 56.437 58.000 0.134 0.000 1.279 58 F CB -0.804 38.329 39.000 0.221 0.000 1.614 58 F HN -0.067 nan 8.300 nan 0.000 0.574 59 R N 1.688 122.328 120.500 0.233 0.000 2.537 59 R HA 0.110 4.450 4.340 -0.000 0.000 0.281 59 R C 0.184 176.553 176.300 0.114 0.000 0.988 59 R CA -0.241 55.945 56.100 0.144 0.000 1.077 59 R CB -0.113 30.223 30.300 0.059 0.000 0.932 59 R HN 0.708 nan 8.270 nan 0.000 0.409 60 R N 0.343 120.899 120.500 0.093 0.000 3.205 60 R HA -0.203 4.137 4.340 -0.000 0.000 0.249 60 R C 0.184 176.481 176.300 -0.005 0.000 0.937 60 R CA 0.575 56.697 56.100 0.037 0.000 0.641 60 R CB -1.863 28.447 30.300 0.016 0.000 1.114 60 R HN 1.018 nan 8.270 nan 0.000 0.451 61 G N -0.439 108.342 108.800 -0.031 0.000 3.259 61 G HA2 0.672 4.632 3.960 -0.000 0.000 0.178 61 G HA3 0.672 4.632 3.960 -0.000 0.000 0.178 61 G C 0.598 175.341 174.900 -0.261 0.000 1.129 61 G CA -0.168 44.797 45.100 -0.225 0.000 0.816 61 G HN 0.337 nan 8.290 nan 0.000 0.634 62 G N -0.698 107.811 108.800 -0.486 0.000 2.268 62 G HA2 0.330 4.290 3.960 -0.000 0.000 0.330 62 G HA3 0.330 4.290 3.960 -0.000 0.000 0.330 62 G C -0.011 174.794 174.900 -0.159 0.000 1.413 62 G CA 0.324 45.242 45.100 -0.303 0.000 1.094 62 G HN 0.587 nan 8.290 nan 0.000 0.581 63 K N -0.894 119.408 120.400 -0.163 0.000 2.378 63 K HA 0.532 4.852 4.320 -0.000 0.000 0.252 63 K C -1.029 175.321 176.600 -0.416 0.000 0.931 63 K CA -0.632 55.494 56.287 -0.267 0.000 0.794 63 K CB 1.469 33.760 32.500 -0.349 0.000 1.181 63 K HN 0.318 nan 8.250 nan 0.000 0.425 64 I N 4.172 124.518 120.570 -0.374 0.000 2.377 64 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 64 I C -0.924 174.923 176.117 -0.449 0.000 0.987 64 I CA -0.849 60.252 61.300 -0.331 0.000 1.185 64 I CB 0.919 38.812 38.000 -0.179 0.000 1.341 64 I HN 0.435 nan 8.210 nan 0.000 0.455 65 F N 6.526 126.483 119.950 0.012 0.000 2.402 65 F HA 0.460 4.987 4.527 -0.000 0.000 0.355 65 F C 0.311 176.069 175.800 -0.071 0.000 1.123 65 F CA -0.922 57.063 58.000 -0.025 0.000 1.021 65 F CB 1.001 40.002 39.000 0.001 0.000 1.160 65 F HN 0.209 nan 8.300 nan 0.000 0.451 66 I N 1.164 121.768 120.570 0.057 0.000 2.304 66 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 66 I C 0.300 176.473 176.117 0.094 0.000 1.018 66 I CA -0.565 60.773 61.300 0.065 0.000 1.260 66 I CB 1.263 39.237 38.000 -0.043 0.000 1.390 66 I HN 0.611 nan 8.210 nan 0.000 0.475 67 R N 6.394 126.984 120.500 0.150 0.000 2.552 67 R HA 0.447 4.787 4.340 -0.000 0.000 0.314 67 R C -0.268 176.067 176.300 0.059 0.000 1.041 67 R CA -0.138 55.969 56.100 0.012 0.000 1.076 67 R CB 0.128 30.378 30.300 -0.083 0.000 1.290 67 R HN 0.762 nan 8.270 nan 0.000 0.563 68 I N -3.098 117.560 120.570 0.147 0.000 2.647 68 I HA 0.567 4.737 4.170 -0.000 0.000 0.295 68 I C -1.207 175.066 176.117 0.261 0.000 1.078 68 I CA -1.254 60.135 61.300 0.149 0.000 1.048 68 I CB 1.957 40.023 38.000 0.110 0.000 1.239 68 I HN -0.260 nan 8.210 nan 0.000 0.421 69 F N 7.219 127.182 119.950 0.022 0.000 2.579 69 F HA 0.601 5.128 4.527 -0.000 0.000 0.325 69 F C -2.554 173.251 175.800 0.008 0.000 1.162 69 F CA -2.898 55.111 58.000 0.014 0.000 0.946 69 F CB 2.245 41.243 39.000 -0.003 0.000 1.211 69 F HN 0.306 nan 8.300 nan 0.000 0.447 70 P HA 0.124 nan 4.420 nan 0.000 0.266 70 P C -0.655 176.251 177.300 -0.656 0.000 1.419 70 P CA 0.223 63.096 63.100 -0.379 0.000 1.112 70 P CB 0.199 31.793 31.700 -0.175 0.000 1.438 71 D N 1.081 121.215 120.400 -0.443 0.000 2.501 71 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 71 D C 0.216 176.467 176.300 -0.081 0.000 1.202 71 D CA -0.294 53.502 54.000 -0.340 0.000 0.829 71 D CB 0.277 40.924 40.800 -0.256 0.000 1.023 71 D HN 0.174 nan 8.370 nan 0.000 0.499 72 K N 1.316 121.684 120.400 -0.054 0.000 2.293 72 K HA 0.387 4.707 4.320 -0.000 0.000 0.267 72 K C -2.852 173.702 176.600 -0.076 0.000 1.010 72 K CA -2.289 53.939 56.287 -0.099 0.000 0.875 72 K CB 1.466 33.792 32.500 -0.291 0.000 1.106 72 K HN -0.162 nan 8.250 nan 0.000 0.450 73 P HA -0.033 nan 4.420 nan 0.000 0.271 73 P C -1.544 175.580 177.300 -0.294 0.000 1.233 73 P CA -0.055 62.839 63.100 -0.343 0.000 0.764 73 P CB 0.137 31.740 31.700 -0.162 0.000 0.825 74 Y N 4.184 124.197 120.300 -0.479 0.000 2.320 74 Y HA 0.496 5.046 4.550 -0.000 0.000 0.334 74 Y C 0.287 176.048 175.900 -0.232 0.000 1.055 74 Y CA -0.305 57.602 58.100 -0.321 0.000 1.143 74 Y CB 0.894 39.198 38.460 -0.261 0.000 1.193 74 Y HN 0.359 nan 8.280 nan 0.000 0.477 75 T N 3.734 117.808 114.554 -0.800 0.000 2.940 75 T HA 0.680 5.030 4.350 -0.000 0.000 0.288 75 T C -1.283 172.985 174.700 -0.719 0.000 1.045 75 T CA -0.930 60.810 62.100 -0.599 0.000 1.018 75 T CB 1.857 70.534 68.868 -0.319 0.000 1.151 75 T HN 0.772 nan 8.240 nan 0.000 0.529 76 K N 0.809 120.978 120.400 -0.385 0.000 2.580 76 K HA 0.313 4.633 4.320 -0.000 0.000 0.258 76 K C -1.325 175.194 176.600 -0.135 0.000 0.936 76 K CA -0.663 55.472 56.287 -0.252 0.000 0.852 76 K CB 1.702 34.076 32.500 -0.210 0.000 1.329 76 K HN 0.674 nan 8.250 nan 0.000 0.430 77 K N 3.768 124.114 120.400 -0.090 0.000 2.298 77 K HA 0.237 4.557 4.320 -0.000 0.000 0.280 77 K C -2.222 174.354 176.600 -0.040 0.000 1.032 77 K CA -1.622 54.630 56.287 -0.058 0.000 0.958 77 K CB 0.655 33.130 32.500 -0.042 0.000 0.978 77 K HN 0.403 nan 8.250 nan 0.000 0.472 78 P HA -0.136 nan 4.420 nan 0.000 0.271 78 P C -0.459 176.833 177.300 -0.013 0.000 1.228 78 P CA 0.025 63.112 63.100 -0.020 0.000 0.797 78 P CB 0.452 32.141 31.700 -0.018 0.000 0.914 79 L N 1.270 122.489 121.223 -0.007 0.000 2.395 79 L HA 0.095 4.435 4.340 -0.000 0.000 0.269 79 L C 1.055 177.922 176.870 -0.004 0.000 1.133 79 L CA 0.051 54.890 54.840 -0.003 0.000 0.812 79 L CB 0.137 42.197 42.059 0.001 0.000 1.125 79 L HN 0.616 nan 8.230 nan 0.000 0.452 80 E N 0.575 120.773 120.200 -0.003 0.000 3.496 80 E HA -0.224 4.126 4.350 -0.000 0.000 0.300 80 E C -0.538 176.059 176.600 -0.005 0.000 0.877 80 E CA 0.599 56.997 56.400 -0.003 0.000 1.050 80 E CB -0.629 29.070 29.700 -0.002 0.000 1.532 80 E HN 0.378 nan 8.360 nan 0.000 0.447 81 V N 1.079 120.989 119.914 -0.007 0.000 2.612 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.301 81 V C 0.377 176.466 176.094 -0.009 0.000 1.046 81 V CA -0.411 61.884 62.300 -0.009 0.000 0.946 81 V CB 1.435 33.251 31.823 -0.012 0.000 1.003 81 V HN 0.252 nan 8.190 nan 0.000 0.459 82 R N 5.740 126.235 120.500 -0.008 0.000 2.549 82 R HA 0.515 4.855 4.340 -0.000 0.000 0.267 82 R C -0.159 176.136 176.300 -0.010 0.000 1.045 82 R CA -0.908 55.188 56.100 -0.008 0.000 1.115 82 R CB 0.559 30.856 30.300 -0.006 0.000 1.121 82 R HN 0.652 nan 8.270 nan 0.000 0.543 83 M N 0.707 120.301 119.600 -0.009 0.000 2.235 83 M HA 0.061 4.541 4.480 -0.000 0.000 0.316 83 M C 1.087 177.381 176.300 -0.011 0.000 1.035 83 M CA 1.789 57.083 55.300 -0.010 0.000 1.084 83 M CB -0.857 31.738 32.600 -0.008 0.000 1.529 83 M HN 1.065 nan 8.290 nan 0.000 0.440 84 G N 1.984 110.777 108.800 -0.012 0.000 2.527 84 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 84 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 84 G C -0.323 174.568 174.900 -0.014 0.000 1.291 84 G CA -0.209 44.883 45.100 -0.012 0.000 0.904 84 G HN 0.785 nan 8.290 nan 0.000 0.577 85 K N -0.753 119.640 120.400 -0.012 0.000 3.150 85 K HA 0.029 4.349 4.320 -0.000 0.000 0.267 85 K C 1.072 177.663 176.600 -0.015 0.000 1.028 85 K CA 2.154 58.434 56.287 -0.013 0.000 0.753 85 K CB -2.079 30.414 32.500 -0.012 0.000 1.288 85 K HN 2.892 nan 8.250 nan 0.000 0.473 86 G N 0.078 108.869 108.800 -0.016 0.000 2.781 86 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.683 86 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.683 86 G C -0.572 174.312 174.900 -0.026 0.000 1.390 86 G CA -0.044 45.045 45.100 -0.019 0.000 0.850 86 G HN 0.342 nan 8.290 nan 0.000 0.557 87 K N 0.356 120.738 120.400 -0.030 0.000 2.270 87 K HA 0.518 4.838 4.320 -0.000 0.000 0.276 87 K C 1.451 178.020 176.600 -0.053 0.000 1.023 87 K CA 0.234 56.496 56.287 -0.042 0.000 0.955 87 K CB 0.266 32.740 32.500 -0.044 0.000 0.975 87 K HN 1.132 nan 8.250 nan 0.000 0.471 88 G N 2.356 111.114 108.800 -0.070 0.000 2.750 88 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.250 88 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.250 88 G C -0.552 174.291 174.900 -0.096 0.000 1.230 88 G CA -0.550 44.498 45.100 -0.085 0.000 0.883 88 G HN 0.828 nan 8.290 nan 0.000 0.573 89 N N -1.584 117.058 118.700 -0.097 0.000 2.482 89 N HA 0.417 5.157 4.740 -0.000 0.000 0.279 89 N C -0.290 175.137 175.510 -0.139 0.000 1.182 89 N CA -0.937 52.057 53.050 -0.093 0.000 0.969 89 N CB 1.280 39.730 38.487 -0.062 0.000 1.201 89 N HN 0.288 nan 8.380 nan 0.000 0.523 90 V N 0.469 120.303 119.914 -0.134 0.000 2.788 90 V HA -0.036 4.084 4.120 -0.000 0.000 0.307 90 V C 1.302 177.299 176.094 -0.162 0.000 1.069 90 V CA 0.473 62.658 62.300 -0.191 0.000 1.173 90 V CB 0.605 32.317 31.823 -0.185 0.000 0.925 90 V HN 0.879 nan 8.190 nan 0.000 0.492 91 E N 2.600 122.690 120.200 -0.184 0.000 2.192 91 E HA 0.348 4.698 4.350 -0.000 0.000 0.196 91 E C 0.803 177.385 176.600 -0.029 0.000 0.922 91 E CA 1.045 57.409 56.400 -0.060 0.000 0.924 91 E CB 0.688 30.406 29.700 0.030 0.000 0.911 91 E HN 0.858 nan 8.360 nan 0.000 0.478 92 G N -1.931 106.823 108.800 -0.077 0.000 2.726 92 G HA2 0.403 4.363 3.960 -0.000 0.000 0.198 92 G HA3 0.403 4.363 3.960 -0.000 0.000 0.198 92 G C -1.554 173.081 174.900 -0.443 0.000 1.195 92 G CA -0.563 44.484 45.100 -0.088 0.000 0.951 92 G HN 0.050 nan 8.290 nan 0.000 0.532 93 Y N -0.939 119.360 120.300 -0.001 0.000 2.534 93 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 93 Y C 0.109 175.934 175.900 -0.126 0.000 1.031 93 Y CA -0.738 57.315 58.100 -0.079 0.000 1.022 93 Y CB 2.570 40.949 38.460 -0.135 0.000 1.292 93 Y HN 0.605 nan 8.280 nan 0.000 0.459 94 V N -0.806 119.067 119.914 -0.069 0.000 3.141 94 V HA 1.048 5.168 4.120 -0.000 0.000 0.312 94 V C -1.044 174.955 176.094 -0.158 0.000 1.157 94 V CA -1.268 60.949 62.300 -0.138 0.000 1.041 94 V CB 1.698 33.360 31.823 -0.269 0.000 1.071 94 V HN 0.974 nan 8.190 nan 0.000 0.441 95 A N 1.448 124.212 122.820 -0.094 0.000 2.330 95 A HA 0.827 5.147 4.320 -0.000 0.000 0.313 95 A C -0.468 177.119 177.584 0.005 0.000 1.124 95 A CA -0.697 51.303 52.037 -0.060 0.000 0.774 95 A CB 1.410 20.410 19.000 -0.001 0.000 1.198 95 A HN 1.465 nan 8.150 nan 0.000 0.465 96 V N 1.585 121.506 119.914 0.013 0.000 2.715 96 V HA 0.416 4.536 4.120 -0.000 0.000 0.299 96 V C 0.116 176.276 176.094 0.110 0.000 1.054 96 V CA -0.218 62.175 62.300 0.154 0.000 1.077 96 V CB 1.018 32.922 31.823 0.136 0.000 0.972 96 V HN 0.612 nan 8.190 nan 0.000 0.484 97 V N 4.687 124.675 119.914 0.124 0.000 2.610 97 V HA 0.401 4.521 4.120 -0.000 0.000 0.298 97 V C -0.205 175.904 176.094 0.025 0.000 1.067 97 V CA -0.831 61.495 62.300 0.045 0.000 0.894 97 V CB 1.883 33.715 31.823 0.014 0.000 1.015 97 V HN 0.947 nan 8.190 nan 0.000 0.432 98 K N 4.642 125.045 120.400 0.005 0.000 2.185 98 K HA 0.603 4.923 4.320 -0.000 0.000 0.240 98 K C -2.763 173.822 176.600 -0.025 0.000 0.983 98 K CA -2.085 54.198 56.287 -0.008 0.000 0.873 98 K CB 1.713 34.211 32.500 -0.003 0.000 1.118 98 K HN 0.297 nan 8.250 nan 0.000 0.441 99 P HA -0.095 nan 4.420 nan 0.000 0.261 99 P C 0.420 177.702 177.300 -0.030 0.000 1.183 99 P CA 1.271 64.353 63.100 -0.030 0.000 0.761 99 P CB 0.319 32.003 31.700 -0.026 0.000 0.785 100 G N 2.342 111.122 108.800 -0.033 0.000 2.213 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.226 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.226 100 G C 0.343 175.216 174.900 -0.044 0.000 0.992 100 G CA -0.384 44.697 45.100 -0.032 0.000 0.632 100 G HN 0.653 nan 8.290 nan 0.000 0.511 101 R N 1.081 121.549 120.500 -0.052 0.000 2.370 101 R HA 0.496 4.836 4.340 -0.000 0.000 0.309 101 R C 0.312 176.574 176.300 -0.065 0.000 1.059 101 R CA -0.070 55.992 56.100 -0.063 0.000 0.981 101 R CB 0.679 30.944 30.300 -0.058 0.000 0.972 101 R HN 0.141 nan 8.270 nan 0.000 0.437 102 V N 8.503 128.384 119.914 -0.054 0.000 2.352 102 V HA -0.000 4.120 4.120 -0.000 0.000 0.253 102 V C 1.244 177.318 176.094 -0.034 0.000 1.083 102 V CA 0.224 62.507 62.300 -0.027 0.000 0.993 102 V CB 0.280 32.111 31.823 0.013 0.000 1.111 102 V HN 0.936 nan 8.190 nan 0.000 0.490 103 M N 4.457 123.999 119.600 -0.097 0.000 2.073 103 M HA 0.134 4.614 4.480 -0.000 0.000 0.259 103 M C 0.455 176.836 176.300 0.136 0.000 1.079 103 M CA 1.981 57.191 55.300 -0.149 0.000 1.131 103 M CB 0.012 32.290 32.600 -0.537 0.000 1.316 103 M HN 0.381 nan 8.290 nan 0.000 0.415 104 F N 0.343 120.311 119.950 0.029 0.000 2.572 104 F HA 0.479 5.006 4.527 -0.000 0.000 0.342 104 F C -0.186 175.676 175.800 0.104 0.000 1.064 104 F CA -1.243 56.791 58.000 0.058 0.000 1.008 104 F CB 1.611 40.638 39.000 0.044 0.000 1.303 104 F HN 0.099 nan 8.300 nan 0.000 0.492 105 E N -0.501 119.936 120.200 0.396 0.000 2.537 105 E HA 0.429 4.779 4.350 -0.000 0.000 0.301 105 E C -2.047 174.794 176.600 0.403 0.000 0.990 105 E CA -0.916 55.708 56.400 0.374 0.000 0.828 105 E CB 1.467 31.378 29.700 0.352 0.000 1.243 105 E HN 0.415 nan 8.360 nan 0.000 0.414 106 V N -0.096 120.019 119.914 0.335 0.000 2.837 106 V HA 0.994 5.114 4.120 -0.000 0.000 0.310 106 V C 0.064 176.341 176.094 0.306 0.000 1.059 106 V CA -0.115 62.343 62.300 0.263 0.000 1.004 106 V CB 1.152 33.149 31.823 0.290 0.000 1.045 106 V HN 0.976 nan 8.190 nan 0.000 0.465 107 A N 1.376 124.299 122.820 0.172 0.000 2.539 107 A HA 0.843 5.163 4.320 -0.000 0.000 0.296 107 A C 0.531 178.147 177.584 0.054 0.000 1.073 107 A CA -0.305 51.854 52.037 0.203 0.000 0.700 107 A CB 1.236 20.456 19.000 0.368 0.000 1.296 107 A HN 2.682 nan 8.150 nan 0.000 0.405 108 G N -0.423 108.418 108.800 0.067 0.000 2.333 108 G HA2 0.180 4.140 3.960 -0.000 0.000 0.296 108 G HA3 0.180 4.140 3.960 -0.000 0.000 0.296 108 G C -0.187 174.654 174.900 -0.099 0.000 1.059 108 G CA 0.480 45.575 45.100 -0.009 0.000 1.050 108 G HN 1.760 nan 8.290 nan 0.000 0.508 109 V N -0.861 119.012 119.914 -0.068 0.000 3.204 109 V HA 0.667 4.787 4.120 -0.000 0.000 0.298 109 V C 0.606 176.663 176.094 -0.061 0.000 1.328 109 V CA -0.451 61.761 62.300 -0.147 0.000 1.035 109 V CB 2.044 33.684 31.823 -0.305 0.000 1.095 109 V HN 0.753 nan 8.190 nan 0.000 0.442 110 T N -0.614 113.898 114.554 -0.070 0.000 2.898 110 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 110 T C 1.150 175.760 174.700 -0.151 0.000 1.049 110 T CA 0.244 62.314 62.100 -0.050 0.000 1.095 110 T CB 0.811 69.663 68.868 -0.027 0.000 0.976 110 T HN 1.013 nan 8.240 nan 0.000 0.539 111 E N 1.309 121.401 120.200 -0.181 0.000 2.267 111 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 111 E C 1.770 178.217 176.600 -0.256 0.000 0.998 111 E CA 1.513 57.639 56.400 -0.456 0.000 0.830 111 E CB -0.316 29.314 29.700 -0.118 0.000 0.751 111 E HN 0.919 nan 8.360 nan 0.000 0.491 112 E N 1.232 121.371 120.200 -0.102 0.000 2.051 112 E HA -0.290 4.060 4.350 -0.000 0.000 0.192 112 E C 2.056 178.650 176.600 -0.010 0.000 0.991 112 E CA 1.327 57.708 56.400 -0.033 0.000 0.799 112 E CB -0.368 29.337 29.700 0.007 0.000 0.748 112 E HN 0.427 nan 8.360 nan 0.000 0.449 113 Q N 0.173 119.981 119.800 0.013 0.000 2.432 113 Q HA 0.130 4.470 4.340 -0.000 0.000 0.205 113 Q C 1.906 177.940 176.000 0.058 0.000 0.945 113 Q CA 0.603 56.489 55.803 0.138 0.000 0.924 113 Q CB 0.345 29.223 28.738 0.233 0.000 1.016 113 Q HN 0.429 nan 8.270 nan 0.000 0.503 114 A N 1.125 123.869 122.820 -0.127 0.000 1.843 114 A HA -0.025 4.295 4.320 -0.000 0.000 0.213 114 A C 1.687 179.175 177.584 -0.161 0.000 1.239 114 A CA 0.547 52.472 52.037 -0.186 0.000 0.606 114 A CB -0.320 18.290 19.000 -0.650 0.000 0.903 114 A HN 0.251 nan 8.150 nan 0.000 0.455 115 M N -0.173 119.303 119.600 -0.206 0.000 2.834 115 M HA -0.011 4.469 4.480 -0.000 0.000 0.208 115 M C 1.090 177.348 176.300 -0.070 0.000 1.062 115 M CA 0.833 56.081 55.300 -0.087 0.000 1.049 115 M CB -0.150 32.422 32.600 -0.048 0.000 1.768 115 M HN 0.593 nan 8.290 nan 0.000 0.506 116 E N -0.072 120.054 120.200 -0.123 0.000 2.879 116 E HA 0.220 4.570 4.350 -0.000 0.000 0.206 116 E C 1.584 177.979 176.600 -0.342 0.000 0.969 116 E CA 0.835 57.144 56.400 -0.152 0.000 1.496 116 E CB -0.216 29.438 29.700 -0.077 0.000 1.454 116 E HN 0.231 nan 8.360 nan 0.000 0.750 117 A N 1.177 123.672 122.820 -0.541 0.000 2.172 117 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 117 A C 1.830 179.242 177.584 -0.287 0.000 1.154 117 A CA 0.918 52.563 52.037 -0.653 0.000 0.701 117 A CB -0.430 18.140 19.000 -0.716 0.000 0.789 117 A HN 0.301 nan 8.150 nan 0.000 0.465 118 L N -1.999 119.131 121.223 -0.156 0.000 2.269 118 L HA 0.069 4.409 4.340 -0.000 0.000 0.200 118 L C 2.589 179.425 176.870 -0.057 0.000 1.069 118 L CA 0.701 55.514 54.840 -0.044 0.000 0.804 118 L CB -0.499 41.567 42.059 0.012 0.000 0.987 118 L HN 0.384 nan 8.230 nan 0.000 0.468 119 R N 0.827 121.283 120.500 -0.072 0.000 2.139 119 R HA -0.202 4.138 4.340 -0.000 0.000 0.243 119 R C 2.076 178.345 176.300 -0.053 0.000 1.145 119 R CA 1.466 57.520 56.100 -0.077 0.000 0.976 119 R CB 0.001 30.285 30.300 -0.026 0.000 0.866 119 R HN 0.268 nan 8.270 nan 0.000 0.449 120 I N 0.366 120.929 120.570 -0.012 0.000 2.277 120 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 120 I C 2.566 178.717 176.117 0.057 0.000 1.094 120 I CA 1.208 62.551 61.300 0.072 0.000 1.393 120 I CB -1.613 36.406 38.000 0.032 0.000 1.078 120 I HN 0.188 nan 8.210 nan 0.000 0.417 121 A N 1.396 124.226 122.820 0.016 0.000 1.908 121 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 121 A C 2.506 180.117 177.584 0.045 0.000 1.181 121 A CA 1.943 54.023 52.037 0.072 0.000 0.627 121 A CB -1.428 17.667 19.000 0.158 0.000 0.818 121 A HN 0.430 nan 8.150 nan 0.000 0.445 122 G N -1.259 107.517 108.800 -0.041 0.000 2.503 122 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.221 122 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.221 122 G C 1.404 176.226 174.900 -0.129 0.000 1.131 122 G CA 1.198 46.221 45.100 -0.127 0.000 0.756 122 G HN 0.698 nan 8.290 nan 0.000 0.572 123 H N 0.305 119.379 119.070 0.006 0.000 2.559 123 H HA 0.079 4.635 4.556 -0.000 0.000 0.273 123 H C 1.714 177.047 175.328 0.009 0.000 1.000 123 H CA 0.898 56.949 56.048 0.004 0.000 1.195 123 H CB 0.381 30.146 29.762 0.005 0.000 1.368 123 H HN 0.272 nan 8.280 nan 0.000 0.592 124 K N 0.480 120.947 120.400 0.112 0.000 2.374 124 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 124 K C 0.544 177.177 176.600 0.056 0.000 1.023 124 K CA 0.056 56.393 56.287 0.084 0.000 1.103 124 K CB 0.970 33.522 32.500 0.087 0.000 0.848 124 K HN 0.200 nan 8.250 nan 0.000 0.528 125 L N 2.652 123.893 121.223 0.029 0.000 2.325 125 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 125 L C -1.282 175.585 176.870 -0.005 0.000 1.023 125 L CA -1.776 53.063 54.840 -0.002 0.000 0.811 125 L CB 1.586 43.614 42.059 -0.052 0.000 1.249 125 L HN -0.196 nan 8.230 nan 0.000 0.431 126 P HA -0.029 nan 4.420 nan 0.000 0.239 126 P C -0.044 177.240 177.300 -0.026 0.000 1.184 126 P CA 0.933 64.025 63.100 -0.014 0.000 0.760 126 P CB 0.137 31.827 31.700 -0.017 0.000 0.884 127 I N -4.542 116.006 120.570 -0.037 0.000 3.322 127 I HA 0.543 4.713 4.170 -0.000 0.000 0.313 127 I C -0.728 175.358 176.117 -0.052 0.000 1.129 127 I CA -1.885 59.388 61.300 -0.045 0.000 0.963 127 I CB 2.040 40.007 38.000 -0.055 0.000 1.273 127 I HN -0.450 nan 8.210 nan 0.000 0.473 128 K N 1.534 121.904 120.400 -0.051 0.000 2.172 128 K HA 0.503 4.823 4.320 -0.000 0.000 0.276 128 K C -0.619 175.941 176.600 -0.065 0.000 1.013 128 K CA -0.428 55.827 56.287 -0.054 0.000 0.913 128 K CB 1.604 34.080 32.500 -0.040 0.000 1.055 128 K HN 0.826 nan 8.250 nan 0.000 0.461 129 T N -0.379 114.129 114.554 -0.076 0.000 2.916 129 T HA 0.591 4.941 4.350 -0.000 0.000 0.292 129 T C -0.938 173.727 174.700 -0.057 0.000 1.064 129 T CA -1.041 61.012 62.100 -0.078 0.000 1.011 129 T CB 2.011 70.817 68.868 -0.104 0.000 1.152 129 T HN 0.268 nan 8.240 nan 0.000 0.510 130 K N 0.431 120.807 120.400 -0.040 0.000 2.502 130 K HA 0.661 4.981 4.320 -0.000 0.000 0.257 130 K C -1.475 175.129 176.600 0.007 0.000 0.938 130 K CA -1.134 55.144 56.287 -0.015 0.000 0.819 130 K CB 1.463 33.959 32.500 -0.006 0.000 1.333 130 K HN 0.771 nan 8.250 nan 0.000 0.434 131 I N 3.589 124.177 120.570 0.029 0.000 2.499 131 I HA 0.503 4.673 4.170 -0.000 0.000 0.296 131 I C -0.279 175.891 176.117 0.088 0.000 0.992 131 I CA -1.092 60.251 61.300 0.071 0.000 1.297 131 I CB 1.428 39.482 38.000 0.089 0.000 1.410 131 I HN 0.293 nan 8.210 nan 0.000 0.507 132 V N 3.468 123.449 119.914 0.112 0.000 3.159 132 V HA 0.639 4.759 4.120 -0.000 0.000 0.308 132 V C -0.637 175.487 176.094 0.049 0.000 1.190 132 V CA -1.036 61.311 62.300 0.079 0.000 1.037 132 V CB 2.078 33.935 31.823 0.056 0.000 1.060 132 V HN 0.832 nan 8.190 nan 0.000 0.437 133 R N 0.788 121.251 120.500 -0.062 0.000 2.750 133 R HA 0.607 4.947 4.340 -0.000 0.000 0.281 133 R C -0.303 175.902 176.300 -0.157 0.000 0.972 133 R CA -0.906 55.024 56.100 -0.284 0.000 0.912 133 R CB 1.970 31.966 30.300 -0.507 0.000 1.187 133 R HN 0.831 nan 8.270 nan 0.000 0.464 134 R N 2.209 122.616 120.500 -0.155 0.000 2.478 134 R HA -0.114 4.226 4.340 -0.000 0.000 0.281 134 R C -0.477 175.792 176.300 -0.053 0.000 0.939 134 R CA 1.309 57.368 56.100 -0.069 0.000 1.120 134 R CB 0.238 30.497 30.300 -0.067 0.000 0.885 134 R HN 0.667 nan 8.270 nan 0.000 0.415 135 D N 0.700 121.094 120.400 -0.010 0.000 3.269 135 D HA 0.097 4.737 4.640 -0.000 0.000 0.119 135 D C 0.975 177.282 176.300 0.011 0.000 1.465 135 D CA 0.157 54.155 54.000 -0.003 0.000 1.424 135 D CB -0.821 39.983 40.800 0.006 0.000 2.075 135 D HN 0.405 nan 8.370 nan 0.000 0.311 136 A N 0.532 123.370 122.820 0.029 0.000 1.837 136 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 136 A C 0.740 178.340 177.584 0.025 0.000 1.210 136 A CA 1.467 53.516 52.037 0.021 0.000 0.632 136 A CB -1.152 17.873 19.000 0.042 0.000 0.843 136 A HN 0.441 nan 8.150 nan 0.000 0.448 137 Y N 2.266 122.560 120.300 -0.010 0.000 2.436 137 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 137 Y C -0.663 175.161 175.900 -0.127 0.000 1.049 137 Y CA -1.160 56.914 58.100 -0.043 0.000 1.294 137 Y CB 0.203 38.677 38.460 0.023 0.000 1.179 137 Y HN 0.402 nan 8.280 nan 0.000 0.520 138 D N 4.191 124.727 120.400 0.226 0.000 2.596 138 D HA 0.129 4.769 4.640 -0.000 0.000 0.234 138 D C -0.972 175.395 176.300 0.113 0.000 1.181 138 D CA -0.686 53.366 54.000 0.086 0.000 0.856 138 D CB 1.589 42.380 40.800 -0.015 0.000 1.498 138 D HN 0.396 nan 8.370 nan 0.000 0.446 139 E N 0.478 120.699 120.200 0.035 0.000 1.964 139 E HA 0.533 4.883 4.350 -0.000 0.000 0.264 139 E C -0.522 176.073 176.600 -0.008 0.000 1.120 139 E CA -0.201 56.224 56.400 0.043 0.000 1.061 139 E CB 0.739 30.422 29.700 -0.028 0.000 1.190 139 E HN 0.508 nan 8.360 nan 0.000 0.459 140 A N 1.586 124.390 122.820 -0.027 0.000 2.506 140 A HA 0.698 5.018 4.320 -0.000 0.000 0.305 140 A C -1.048 176.506 177.584 -0.051 0.000 1.166 140 A CA -0.618 51.396 52.037 -0.038 0.000 0.638 140 A CB 1.697 20.672 19.000 -0.041 0.000 1.336 140 A HN 0.206 nan 8.150 nan 0.000 0.493 141 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 141 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481