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 2b72_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.744 176.300 -0.927 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.881 0.000 0.988 1 M CB 0.000 31.735 32.600 -1.442 0.000 1.302 2 N N 1.598 119.820 118.700 -0.796 0.000 3.039 2 N HA 0.462 5.201 4.740 -0.002 0.000 0.257 2 N C -0.141 175.187 175.510 -0.303 0.000 1.497 2 N CA -0.655 52.162 53.050 -0.389 0.000 0.861 2 N CB 0.346 38.780 38.487 -0.088 0.000 1.479 2 N HN 0.641 nan 8.380 nan 0.000 0.547 3 I N -0.288 120.234 120.570 -0.080 0.000 2.248 3 I HA -0.064 4.105 4.170 -0.002 0.000 0.248 3 I C 1.124 177.102 176.117 -0.232 0.000 1.107 3 I CA 1.508 62.713 61.300 -0.159 0.000 1.373 3 I CB -0.513 37.359 38.000 -0.214 0.000 1.055 3 I HN 0.608 nan 8.210 nan 0.000 0.418 4 F N 0.937 120.828 119.950 -0.098 0.000 2.113 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 4 F C 2.518 178.383 175.800 0.108 0.000 1.103 4 F CA 1.883 59.894 58.000 0.019 0.000 1.248 4 F CB -0.749 38.239 39.000 -0.019 0.000 0.999 4 F HN 0.113 nan 8.300 nan 0.000 0.475 5 E N -0.232 120.031 120.200 0.105 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.002 0.000 0.192 5 E C 2.209 178.735 176.600 -0.123 0.000 0.984 5 E CA 1.201 57.580 56.400 -0.035 0.000 0.806 5 E CB -0.261 29.346 29.700 -0.156 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.727 120.169 119.600 -0.262 0.000 2.059 6 M HA -0.201 4.278 4.480 -0.002 0.000 0.259 6 M C 2.200 178.405 176.300 -0.158 0.000 1.072 6 M CA 1.580 56.639 55.300 -0.401 0.000 1.117 6 M CB -0.072 32.248 32.600 -0.468 0.000 1.320 6 M HN 0.130 nan 8.290 nan 0.000 0.408 7 L N -0.244 120.914 121.223 -0.108 0.000 2.079 7 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 7 L C 2.628 179.434 176.870 -0.107 0.000 1.081 7 L CA 1.291 56.068 54.840 -0.105 0.000 0.752 7 L CB -0.649 41.292 42.059 -0.197 0.000 0.896 7 L HN 0.359 nan 8.230 nan 0.000 0.433 8 R N 0.747 121.200 120.500 -0.077 0.000 2.096 8 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 8 R C 1.988 178.240 176.300 -0.080 0.000 1.127 8 R CA 1.587 57.582 56.100 -0.175 0.000 0.968 8 R CB -0.476 29.762 30.300 -0.104 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 I N 0.409 120.976 120.570 -0.005 0.000 2.202 9 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 9 I C 1.490 177.652 176.117 0.076 0.000 1.091 9 I CA 1.584 62.920 61.300 0.061 0.000 1.368 9 I CB -0.273 37.831 38.000 0.174 0.000 1.058 9 I HN 0.171 nan 8.210 nan 0.000 0.410 10 D N 0.326 120.796 120.400 0.117 0.000 2.219 10 D HA -0.124 4.516 4.640 -0.002 0.000 0.205 10 D C 2.023 178.367 176.300 0.074 0.000 0.970 10 D CA 1.023 55.094 54.000 0.120 0.000 0.851 10 D CB -0.035 40.870 40.800 0.175 0.000 0.943 10 D HN 0.362 nan 8.370 nan 0.000 0.488 11 E N -0.084 120.133 120.200 0.027 0.000 2.340 11 E HA 0.223 4.572 4.350 -0.002 0.000 0.198 11 E C 1.364 177.970 176.600 0.010 0.000 0.961 11 E CA 0.452 56.885 56.400 0.055 0.000 0.905 11 E CB 0.800 30.534 29.700 0.056 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.635 110.405 108.800 -0.050 0.000 2.750 12 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.228 12 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.228 12 G C -0.944 173.892 174.900 -0.107 0.000 1.367 12 G CA -0.113 44.938 45.100 -0.082 0.000 0.871 12 G HN 0.179 nan 8.290 nan 0.000 0.560 13 L N -0.052 121.104 121.223 -0.112 0.000 2.441 13 L HA 0.848 5.187 4.340 -0.002 0.000 0.270 13 L C -0.101 176.708 176.870 -0.102 0.000 0.973 13 L CA -0.647 54.140 54.840 -0.089 0.000 0.842 13 L CB 1.622 43.632 42.059 -0.083 0.000 1.239 13 L HN 0.798 nan 8.230 nan 0.000 0.406 14 R N 5.165 125.618 120.500 -0.079 0.000 2.621 14 R HA 0.529 4.868 4.340 -0.002 0.000 0.292 14 R C 0.036 176.379 176.300 0.071 0.000 0.969 14 R CA -0.728 55.325 56.100 -0.078 0.000 0.887 14 R CB 1.975 32.070 30.300 -0.340 0.000 1.180 14 R HN 0.701 nan 8.270 nan 0.000 0.450 15 L N 1.309 122.563 121.223 0.052 0.000 2.607 15 L HA 0.204 4.543 4.340 -0.002 0.000 0.228 15 L C 0.353 177.277 176.870 0.089 0.000 1.123 15 L CA 0.253 55.134 54.840 0.068 0.000 0.890 15 L CB -0.099 41.981 42.059 0.035 0.000 1.103 15 L HN 0.367 nan 8.230 nan 0.000 0.468 16 K N 0.661 121.134 120.400 0.122 0.000 2.385 16 K HA 0.455 4.774 4.320 -0.002 0.000 0.248 16 K C -0.457 176.276 176.600 0.222 0.000 0.955 16 K CA -0.571 55.792 56.287 0.127 0.000 0.816 16 K CB 1.404 33.958 32.500 0.090 0.000 1.250 16 K HN -0.115 nan 8.250 nan 0.000 0.434 17 I N 4.889 125.556 120.570 0.163 0.000 2.752 17 I HA 0.011 4.180 4.170 -0.002 0.000 0.289 17 I C -0.226 176.060 176.117 0.282 0.000 1.197 17 I CA 0.483 61.882 61.300 0.165 0.000 1.432 17 I CB -0.179 37.849 38.000 0.046 0.000 1.359 17 I HN 0.651 nan 8.210 nan 0.000 0.571 18 Y N 4.566 124.973 120.300 0.179 0.000 2.669 18 Y HA 0.656 5.205 4.550 -0.002 0.000 0.335 18 Y C -1.142 174.869 175.900 0.184 0.000 1.116 18 Y CA -1.650 56.549 58.100 0.165 0.000 1.081 18 Y CB 0.880 39.399 38.460 0.098 0.000 1.297 18 Y HN 0.247 nan 8.280 nan 0.000 0.484 19 K N 1.956 122.457 120.400 0.169 0.000 2.159 19 K HA 0.234 4.554 4.320 -0.002 0.000 0.266 19 K C -0.942 175.704 176.600 0.077 0.000 0.975 19 K CA -0.809 55.455 56.287 -0.037 0.000 0.865 19 K CB 1.345 33.781 32.500 -0.108 0.000 1.087 19 K HN 0.853 nan 8.250 nan 0.000 0.446 20 D N 0.430 120.809 120.400 -0.035 0.000 2.376 20 D HA -0.067 4.572 4.640 -0.002 0.000 0.268 20 D C 1.142 177.458 176.300 0.027 0.000 1.252 20 D CA -0.163 53.890 54.000 0.088 0.000 1.041 20 D CB -0.076 40.767 40.800 0.071 0.000 1.109 20 D HN 0.541 nan 8.370 nan 0.000 0.552 21 T N -3.471 111.107 114.554 0.041 0.000 3.035 21 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 21 T C 1.010 175.664 174.700 -0.076 0.000 1.109 21 T CA 0.619 62.721 62.100 0.005 0.000 1.119 21 T CB -0.185 68.705 68.868 0.036 0.000 0.900 21 T HN 0.348 nan 8.240 nan 0.000 0.503 22 E N 0.906 121.009 120.200 -0.161 0.000 2.479 22 E HA 0.257 4.606 4.350 -0.002 0.000 0.193 22 E C 1.599 177.837 176.600 -0.605 0.000 1.049 22 E CA 0.563 56.740 56.400 -0.372 0.000 0.870 22 E CB 0.219 29.619 29.700 -0.500 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.018 109.560 108.800 -0.430 0.000 2.144 23 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 23 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 23 G C -0.326 174.321 174.900 -0.423 0.000 0.988 23 G CA -0.190 44.673 45.100 -0.395 0.000 0.659 23 G HN 0.117 nan 8.290 nan 0.000 0.522 24 Y N -0.075 120.100 120.300 -0.208 0.000 2.334 24 Y HA 0.648 5.197 4.550 -0.002 0.000 0.328 24 Y C 0.730 176.455 175.900 -0.292 0.000 1.130 24 Y CA -2.131 55.816 58.100 -0.255 0.000 1.163 24 Y CB 0.461 38.843 38.460 -0.131 0.000 1.207 24 Y HN 0.156 nan 8.280 nan 0.000 0.471 25 Y N 1.325 121.675 120.300 0.084 0.000 2.632 25 Y HA 0.252 4.801 4.550 -0.002 0.000 0.329 25 Y C 0.665 176.490 175.900 -0.124 0.000 1.174 25 Y CA 0.238 58.310 58.100 -0.046 0.000 1.469 25 Y CB 0.049 38.500 38.460 -0.016 0.000 1.242 25 Y HN 0.480 nan 8.280 nan 0.000 0.540 26 T N 4.624 119.090 114.554 -0.147 0.000 2.883 26 T HA 0.700 5.049 4.350 -0.002 0.000 0.301 26 T C -1.161 173.330 174.700 -0.348 0.000 1.158 26 T CA -0.700 61.205 62.100 -0.325 0.000 1.007 26 T CB 2.026 70.530 68.868 -0.608 0.000 1.186 26 T HN 0.517 nan 8.240 nan 0.000 0.499 27 I N -0.139 120.417 120.570 -0.022 0.000 3.102 27 I HA 0.617 4.786 4.170 -0.002 0.000 0.310 27 I C 0.611 176.928 176.117 0.334 0.000 1.246 27 I CA 0.293 61.722 61.300 0.216 0.000 0.979 27 I CB 1.740 39.838 38.000 0.164 0.000 1.267 27 I HN 0.915 nan 8.210 nan 0.000 0.451 28 G N 4.326 113.317 108.800 0.319 0.000 2.531 28 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.274 28 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.274 28 G C -0.164 174.850 174.900 0.191 0.000 1.159 28 G CA 0.224 45.446 45.100 0.203 0.000 0.969 28 G HN 0.703 nan 8.290 nan 0.000 0.554 29 I N 2.695 123.348 120.570 0.137 0.000 2.448 29 I HA 0.477 4.646 4.170 -0.002 0.000 0.284 29 I C 1.374 177.650 176.117 0.265 0.000 1.135 29 I CA 0.723 62.026 61.300 0.006 0.000 1.207 29 I CB 0.222 37.900 38.000 -0.537 0.000 1.548 29 I HN 1.866 nan 8.210 nan 0.000 0.543 30 G N 2.784 111.797 108.800 0.355 0.000 2.176 30 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.252 30 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.252 30 G C 0.151 175.238 174.900 0.311 0.000 1.024 30 G CA -0.016 45.332 45.100 0.414 0.000 0.755 30 G HN 0.744 nan 8.290 nan 0.000 0.507 31 H N -0.232 118.955 119.070 0.193 0.000 2.911 31 H HA 0.511 5.066 4.556 -0.002 0.000 0.273 31 H C 0.715 176.052 175.328 0.016 0.000 1.157 31 H CA -0.753 55.349 56.048 0.090 0.000 1.402 31 H CB 0.273 30.101 29.762 0.110 0.000 1.463 31 H HN 0.402 nan 8.280 nan 0.000 0.475 32 L N 5.595 126.592 121.223 -0.376 0.000 2.462 32 L HA 0.066 4.405 4.340 -0.002 0.000 0.272 32 L C -0.144 176.566 176.870 -0.266 0.000 1.166 32 L CA 0.455 55.148 54.840 -0.244 0.000 0.880 32 L CB 0.243 42.173 42.059 -0.216 0.000 1.142 32 L HN 0.831 nan 8.230 nan 0.000 0.473 33 L N 3.168 124.352 121.223 -0.064 0.000 2.130 33 L HA 0.214 4.553 4.340 -0.002 0.000 0.200 33 L C 0.849 177.708 176.870 -0.018 0.000 1.075 33 L CA 0.879 55.729 54.840 0.017 0.000 0.768 33 L CB -0.165 41.945 42.059 0.085 0.000 0.933 33 L HN 0.799 nan 8.230 nan 0.000 0.451 34 T N -1.759 112.788 114.554 -0.011 0.000 3.047 34 T HA 0.192 4.541 4.350 -0.002 0.000 0.340 34 T C -0.192 174.448 174.700 -0.101 0.000 1.421 34 T CA -0.668 61.409 62.100 -0.039 0.000 1.090 34 T CB 1.450 70.338 68.868 0.034 0.000 1.292 34 T HN 0.002 nan 8.240 nan 0.000 0.480 35 K N 1.371 121.614 120.400 -0.262 0.000 2.459 35 K HA 0.139 4.458 4.320 -0.002 0.000 0.193 35 K C 0.986 177.533 176.600 -0.089 0.000 1.030 35 K CA -0.038 55.968 56.287 -0.470 0.000 1.026 35 K CB 0.224 32.309 32.500 -0.692 0.000 0.809 35 K HN 0.460 nan 8.250 nan 0.000 0.504 36 S N 1.890 117.590 115.700 0.001 0.000 2.562 36 S HA 0.083 4.552 4.470 -0.002 0.000 0.281 36 S C -1.941 172.755 174.600 0.160 0.000 1.333 36 S CA -1.324 56.919 58.200 0.072 0.000 1.052 36 S CB 0.763 64.000 63.200 0.062 0.000 0.884 36 S HN -0.062 nan 8.310 nan 0.000 0.506 37 P HA 0.091 nan 4.420 nan 0.000 0.242 37 P C -0.230 177.243 177.300 0.289 0.000 1.197 37 P CA 0.208 63.408 63.100 0.166 0.000 0.765 37 P CB 0.085 31.844 31.700 0.098 0.000 0.936 38 S N 0.328 116.177 115.700 0.248 0.000 2.430 38 S HA 0.194 4.663 4.470 -0.002 0.000 0.289 38 S C 0.963 175.599 174.600 0.060 0.000 1.143 38 S CA -0.687 57.608 58.200 0.158 0.000 1.067 38 S CB 0.125 63.368 63.200 0.071 0.000 0.964 38 S HN -0.101 nan 8.310 nan 0.000 0.485 39 L N 5.932 127.096 121.223 -0.099 0.000 2.191 39 L HA 0.043 4.382 4.340 -0.002 0.000 0.212 39 L C 1.810 178.511 176.870 -0.283 0.000 1.103 39 L CA 1.723 56.254 54.840 -0.515 0.000 0.769 39 L CB -0.631 41.192 42.059 -0.394 0.000 0.908 39 L HN 0.653 nan 8.230 nan 0.000 0.438 40 N N 0.010 118.635 118.700 -0.125 0.000 2.171 40 N HA -0.060 4.679 4.740 -0.002 0.000 0.184 40 N C 1.873 177.344 175.510 -0.065 0.000 1.021 40 N CA 1.369 54.371 53.050 -0.080 0.000 0.854 40 N CB -0.313 38.150 38.487 -0.039 0.000 0.994 40 N HN 0.467 nan 8.380 nan 0.000 0.426 41 A N 1.036 123.831 122.820 -0.041 0.000 1.948 41 A HA -0.088 4.232 4.320 -0.002 0.000 0.220 41 A C 2.320 179.885 177.584 -0.031 0.000 1.177 41 A CA 2.081 54.107 52.037 -0.018 0.000 0.636 41 A CB -0.666 18.345 19.000 0.017 0.000 0.815 41 A HN 0.344 nan 8.150 nan 0.000 0.449 42 A N -0.515 122.252 122.820 -0.088 0.000 1.872 42 A HA -0.059 4.260 4.320 -0.002 0.000 0.214 42 A C 2.085 179.619 177.584 -0.084 0.000 1.187 42 A CA 1.603 53.585 52.037 -0.092 0.000 0.614 42 A CB -0.375 18.457 19.000 -0.280 0.000 0.826 42 A HN 0.507 nan 8.150 nan 0.000 0.442 43 K N -0.021 120.308 120.400 -0.118 0.000 2.063 43 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 43 K C 2.448 179.025 176.600 -0.038 0.000 1.048 43 K CA 1.609 57.851 56.287 -0.075 0.000 0.928 43 K CB -0.184 32.268 32.500 -0.080 0.000 0.713 43 K HN 0.524 nan 8.250 nan 0.000 0.442 44 S N 0.797 116.477 115.700 -0.034 0.000 2.387 44 S HA -0.118 4.351 4.470 -0.002 0.000 0.226 44 S C 1.809 176.405 174.600 -0.006 0.000 1.026 44 S CA 0.903 59.093 58.200 -0.017 0.000 0.972 44 S CB -0.076 63.115 63.200 -0.016 0.000 0.814 44 S HN 0.160 nan 8.310 nan 0.000 0.477 45 E N 1.025 121.224 120.200 -0.001 0.000 2.110 45 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 45 E C 2.048 178.665 176.600 0.029 0.000 0.988 45 E CA 0.922 57.333 56.400 0.018 0.000 0.804 45 E CB -0.633 29.083 29.700 0.028 0.000 0.745 45 E HN 0.505 nan 8.360 nan 0.000 0.458 46 L N 1.810 123.045 121.223 0.020 0.000 2.046 46 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 46 L C 1.543 178.415 176.870 0.003 0.000 1.077 46 L CA 1.886 56.738 54.840 0.019 0.000 0.747 46 L CB -0.490 41.575 42.059 0.011 0.000 0.896 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.291 120.108 120.400 -0.002 0.000 2.097 47 D HA -0.238 4.401 4.640 -0.002 0.000 0.195 47 D C 2.126 178.424 176.300 -0.003 0.000 0.989 47 D CA 1.568 55.566 54.000 -0.004 0.000 0.827 47 D CB -0.118 40.678 40.800 -0.006 0.000 0.966 47 D HN 0.418 nan 8.370 nan 0.000 0.456 48 K N 0.761 121.162 120.400 0.001 0.000 2.103 48 K HA -0.116 4.203 4.320 -0.002 0.000 0.207 48 K C 1.948 178.550 176.600 0.004 0.000 1.048 48 K CA 1.477 57.766 56.287 0.004 0.000 0.930 48 K CB -0.067 32.438 32.500 0.007 0.000 0.716 48 K HN 0.034 nan 8.250 nan 0.000 0.444 49 A N 0.910 123.732 122.820 0.004 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 49 A C 1.983 179.548 177.584 -0.032 0.000 1.175 49 A CA 1.208 53.237 52.037 -0.012 0.000 0.627 49 A CB -0.236 18.747 19.000 -0.029 0.000 0.815 49 A HN 0.341 nan 8.150 nan 0.000 0.443 50 I N -1.902 118.652 120.570 -0.026 0.000 3.265 50 I HA 0.150 4.319 4.170 -0.002 0.000 0.282 50 I C 1.712 177.821 176.117 -0.012 0.000 1.207 50 I CA 1.352 62.637 61.300 -0.024 0.000 1.449 50 I CB -0.974 37.015 38.000 -0.019 0.000 1.121 50 I HN 0.519 nan 8.210 nan 0.000 0.442 51 G N 2.918 111.713 108.800 -0.008 0.000 2.142 51 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.225 51 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.225 51 G C 0.342 175.239 174.900 -0.004 0.000 1.015 51 G CA 0.483 45.580 45.100 -0.005 0.000 0.716 51 G HN 0.581 nan 8.290 nan 0.000 0.508 52 R N -2.186 118.311 120.500 -0.004 0.000 2.762 52 R HA 0.520 4.859 4.340 -0.002 0.000 0.271 52 R C -0.982 175.316 176.300 -0.004 0.000 1.038 52 R CA -0.923 55.175 56.100 -0.004 0.000 0.906 52 R CB 0.187 30.485 30.300 -0.003 0.000 1.259 52 R HN 0.024 nan 8.270 nan 0.000 0.457 53 N N 0.289 118.986 118.700 -0.004 0.000 2.415 53 N HA 0.072 4.811 4.740 -0.002 0.000 0.250 53 N C 0.413 175.921 175.510 -0.004 0.000 1.127 53 N CA 0.103 53.150 53.050 -0.005 0.000 0.945 53 N CB 1.242 39.727 38.487 -0.004 0.000 1.196 53 N HN 0.661 nan 8.380 nan 0.000 0.499 54 T N -0.097 114.454 114.554 -0.004 0.000 3.051 54 T HA 0.032 4.381 4.350 -0.002 0.000 0.255 54 T C 0.914 175.613 174.700 -0.002 0.000 1.085 54 T CA -0.098 62.001 62.100 -0.002 0.000 1.109 54 T CB -0.101 68.767 68.868 0.001 0.000 0.921 54 T HN 0.494 nan 8.240 nan 0.000 0.488 55 N N 1.387 120.083 118.700 -0.007 0.000 2.727 55 N HA -0.173 4.566 4.740 -0.002 0.000 0.249 55 N C 0.963 176.467 175.510 -0.009 0.000 1.048 55 N CA 1.352 54.396 53.050 -0.010 0.000 0.714 55 N CB -1.614 36.870 38.487 -0.006 0.000 0.959 55 N HN 1.124 nan 8.380 nan 0.000 0.544 56 G N -2.895 105.899 108.800 -0.010 0.000 2.162 56 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.260 56 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.260 56 G C -0.082 174.830 174.900 0.020 0.000 0.976 56 G CA 0.427 45.524 45.100 -0.004 0.000 0.655 56 G HN 0.873 nan 8.290 nan 0.000 0.533 57 V N 1.601 121.526 119.914 0.019 0.000 2.656 57 V HA 0.791 4.910 4.120 -0.002 0.000 0.307 57 V C 0.420 176.529 176.094 0.024 0.000 1.051 57 V CA -0.410 61.906 62.300 0.028 0.000 0.893 57 V CB 1.905 33.741 31.823 0.021 0.000 0.999 57 V HN 0.745 nan 8.190 nan 0.000 0.426 58 I N 0.969 121.558 120.570 0.032 0.000 3.108 58 I HA 0.898 5.067 4.170 -0.002 0.000 0.312 58 I C 0.235 176.367 176.117 0.024 0.000 1.095 58 I CA -0.590 60.725 61.300 0.025 0.000 1.000 58 I CB 2.556 40.572 38.000 0.027 0.000 1.229 58 I HN 0.658 nan 8.210 nan 0.000 0.454 59 T N -0.839 113.726 114.554 0.018 0.000 2.881 59 T HA 0.315 4.664 4.350 -0.002 0.000 0.278 59 T C 0.790 175.501 174.700 0.020 0.000 0.982 59 T CA -0.461 61.648 62.100 0.016 0.000 0.989 59 T CB 1.740 70.615 68.868 0.011 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.145 120.555 120.400 0.016 0.000 2.032 60 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 60 K C 1.604 178.219 176.600 0.025 0.000 1.048 60 K CA 2.012 58.309 56.287 0.017 0.000 0.927 60 K CB -0.467 32.038 32.500 0.008 0.000 0.712 60 K HN 0.630 nan 8.250 nan 0.000 0.441 61 D N 0.763 121.175 120.400 0.019 0.000 2.133 61 D HA -0.188 4.452 4.640 -0.002 0.000 0.192 61 D C 1.754 178.072 176.300 0.030 0.000 1.001 61 D CA 1.516 55.529 54.000 0.022 0.000 0.844 61 D CB -0.121 40.686 40.800 0.012 0.000 0.944 61 D HN 0.389 nan 8.370 nan 0.000 0.447 62 E N 0.066 120.281 120.200 0.024 0.000 2.110 62 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 62 E C 2.096 178.718 176.600 0.036 0.000 0.988 62 E CA 0.931 57.343 56.400 0.021 0.000 0.804 62 E CB -0.073 29.633 29.700 0.011 0.000 0.745 62 E HN 0.236 nan 8.360 nan 0.000 0.458 63 A N 1.416 124.266 122.820 0.049 0.000 1.902 63 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 63 A C 1.895 179.562 177.584 0.139 0.000 1.181 63 A CA 1.426 53.509 52.037 0.077 0.000 0.623 63 A CB -0.333 18.704 19.000 0.062 0.000 0.818 63 A HN 0.156 nan 8.150 nan 0.000 0.443 64 E N -0.634 119.645 120.200 0.133 0.000 2.152 64 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 64 E C 2.027 178.752 176.600 0.207 0.000 0.983 64 E CA 0.932 57.461 56.400 0.214 0.000 0.818 64 E CB -0.069 29.713 29.700 0.137 0.000 0.758 64 E HN 0.640 nan 8.360 nan 0.000 0.467 65 K N 1.169 121.640 120.400 0.118 0.000 2.026 65 K HA -0.144 4.175 4.320 -0.002 0.000 0.208 65 K C 2.122 178.784 176.600 0.104 0.000 1.048 65 K CA 0.945 57.283 56.287 0.086 0.000 0.929 65 K CB -0.049 32.474 32.500 0.039 0.000 0.713 65 K HN 0.079 nan 8.250 nan 0.000 0.439 66 L N 0.311 121.586 121.223 0.086 0.000 2.079 66 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 66 L C 2.482 179.512 176.870 0.266 0.000 1.081 66 L CA 0.974 55.850 54.840 0.060 0.000 0.752 66 L CB -0.526 41.455 42.059 -0.131 0.000 0.896 66 L HN 0.210 nan 8.230 nan 0.000 0.433 67 F N 1.555 121.610 119.950 0.176 0.000 2.075 67 F HA -0.203 4.324 4.527 -0.001 0.000 0.297 67 F C 2.457 178.463 175.800 0.343 0.000 1.113 67 F CA 1.491 59.667 58.000 0.293 0.000 1.218 67 F CB -0.582 38.573 39.000 0.259 0.000 0.984 67 F HN 0.109 nan 8.300 nan 0.000 0.472 68 N N 0.609 119.441 118.700 0.220 0.000 2.061 68 N HA -0.231 4.508 4.740 -0.002 0.000 0.193 68 N C 1.868 177.456 175.510 0.130 0.000 1.030 68 N CA 1.822 54.977 53.050 0.174 0.000 0.856 68 N CB -0.701 37.842 38.487 0.093 0.000 1.023 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.269 120.142 119.800 0.122 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 69 Q C 1.103 177.162 176.000 0.098 0.000 0.978 69 Q CA 1.128 56.987 55.803 0.094 0.000 0.844 69 Q CB 0.014 28.801 28.738 0.083 0.000 0.898 69 Q HN 0.361 nan 8.270 nan 0.000 0.426 70 D N -0.271 120.226 120.400 0.162 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 70 D C 1.956 178.342 176.300 0.143 0.000 0.978 70 D CA 0.767 54.852 54.000 0.143 0.000 0.833 70 D CB -0.069 40.856 40.800 0.208 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.082 121.050 119.914 0.090 0.000 2.307 71 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 71 V C 2.133 178.191 176.094 -0.060 0.000 1.045 71 V CA 1.783 64.026 62.300 -0.095 0.000 1.024 71 V CB -0.448 30.973 31.823 -0.670 0.000 0.651 71 V HN 0.063 nan 8.190 nan 0.000 0.449 72 D N 0.175 120.568 120.400 -0.012 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 72 D C 2.150 178.443 176.300 -0.011 0.000 0.994 72 D CA 1.675 55.678 54.000 0.005 0.000 0.830 72 D CB -0.216 40.606 40.800 0.037 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.476 123.295 122.820 -0.002 0.000 1.908 73 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 73 A C 2.365 179.925 177.584 -0.040 0.000 1.181 73 A CA 2.510 54.535 52.037 -0.021 0.000 0.627 73 A CB -1.139 17.849 19.000 -0.019 0.000 0.818 73 A HN 0.315 nan 8.150 nan 0.000 0.445 74 A N -0.536 122.268 122.820 -0.028 0.000 1.883 74 A HA -0.050 4.269 4.320 -0.002 0.000 0.217 74 A C 2.260 179.802 177.584 -0.071 0.000 1.186 74 A CA 1.988 54.009 52.037 -0.027 0.000 0.624 74 A CB -1.107 17.931 19.000 0.064 0.000 0.822 74 A HN 0.441 nan 8.150 nan 0.000 0.444 75 V N 0.021 119.885 119.914 -0.083 0.000 2.255 75 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 75 V C 2.631 178.624 176.094 -0.169 0.000 1.051 75 V CA 2.398 64.605 62.300 -0.154 0.000 1.018 75 V CB -0.869 30.892 31.823 -0.104 0.000 0.641 75 V HN 0.536 nan 8.190 nan 0.000 0.445 76 R N 0.078 120.518 120.500 -0.100 0.000 2.152 76 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 76 R C 2.414 178.661 176.300 -0.088 0.000 1.117 76 R CA 1.277 57.326 56.100 -0.084 0.000 0.981 76 R CB -0.709 29.562 30.300 -0.049 0.000 0.870 76 R HN 0.620 nan 8.270 nan 0.000 0.451 77 G N 1.011 109.759 108.800 -0.086 0.000 2.408 77 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 77 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 77 G C 1.421 176.264 174.900 -0.095 0.000 1.150 77 G CA 0.363 45.416 45.100 -0.077 0.000 0.776 77 G HN 0.144 nan 8.290 nan 0.000 0.542 78 I N 0.464 120.948 120.570 -0.143 0.000 2.179 78 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 78 I C 2.619 178.631 176.117 -0.174 0.000 1.088 78 I CA 0.863 62.054 61.300 -0.182 0.000 1.357 78 I CB -0.157 37.635 38.000 -0.347 0.000 1.051 78 I HN 0.109 nan 8.210 nan 0.000 0.409 79 L N -0.072 121.029 121.223 -0.203 0.000 2.201 79 L HA -0.126 4.213 4.340 -0.002 0.000 0.212 79 L C 2.358 179.186 176.870 -0.069 0.000 1.105 79 L CA 1.039 55.799 54.840 -0.134 0.000 0.775 79 L CB -0.489 41.494 42.059 -0.126 0.000 0.913 79 L HN 0.193 nan 8.230 nan 0.000 0.440 80 R N -0.424 120.037 120.500 -0.065 0.000 2.300 80 R HA 0.057 4.397 4.340 -0.002 0.000 0.199 80 R C 0.557 176.837 176.300 -0.032 0.000 0.920 80 R CA -0.102 55.974 56.100 -0.040 0.000 1.046 80 R CB 0.001 30.278 30.300 -0.038 0.000 0.984 80 R HN 0.227 nan 8.270 nan 0.000 0.493 81 N N 0.477 119.155 118.700 -0.037 0.000 2.419 81 N HA 0.116 4.856 4.740 -0.002 0.000 0.277 81 N C 0.235 175.738 175.510 -0.011 0.000 1.006 81 N CA 0.048 53.084 53.050 -0.023 0.000 0.923 81 N CB 1.837 40.308 38.487 -0.026 0.000 1.140 81 N HN -0.009 nan 8.380 nan 0.000 0.488 82 A N 4.070 126.888 122.820 -0.004 0.000 2.119 82 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 82 A C 1.876 179.465 177.584 0.009 0.000 1.153 82 A CA 1.205 53.244 52.037 0.003 0.000 0.692 82 A CB 0.042 19.043 19.000 0.002 0.000 0.799 82 A HN 0.756 nan 8.150 nan 0.000 0.458 83 K N -0.816 119.590 120.400 0.010 0.000 2.242 83 K HA 0.287 4.606 4.320 -0.002 0.000 0.200 83 K C 1.620 178.236 176.600 0.026 0.000 1.050 83 K CA 0.380 56.678 56.287 0.017 0.000 0.981 83 K CB -0.038 32.472 32.500 0.017 0.000 0.795 83 K HN 0.416 nan 8.250 nan 0.000 0.477 84 L N 0.748 121.984 121.223 0.022 0.000 2.095 84 L HA -0.047 4.292 4.340 -0.002 0.000 0.204 84 L C 2.414 179.324 176.870 0.066 0.000 1.080 84 L CA 0.956 55.818 54.840 0.038 0.000 0.759 84 L CB -0.318 41.746 42.059 0.008 0.000 0.914 84 L HN 0.103 nan 8.230 nan 0.000 0.439 85 K N 0.964 121.386 120.400 0.037 0.000 2.020 85 K HA -0.166 4.153 4.320 -0.002 0.000 0.212 85 K C -0.556 176.107 176.600 0.104 0.000 1.050 85 K CA 1.820 58.140 56.287 0.055 0.000 0.929 85 K CB -0.880 31.631 32.500 0.019 0.000 0.714 85 K HN 0.159 nan 8.250 nan 0.000 0.443 86 P HA -0.098 nan 4.420 nan 0.000 0.221 86 P C 1.341 178.693 177.300 0.087 0.000 1.150 86 P CA 0.978 64.121 63.100 0.071 0.000 0.800 86 P CB 0.055 31.781 31.700 0.042 0.000 0.787 87 V N -0.773 119.200 119.914 0.098 0.000 2.323 87 V HA -0.233 3.886 4.120 -0.002 0.000 0.244 87 V C 2.623 178.809 176.094 0.153 0.000 1.041 87 V CA 1.602 63.963 62.300 0.102 0.000 1.025 87 V CB -1.616 30.258 31.823 0.086 0.000 0.656 87 V HN -0.019 nan 8.190 nan 0.000 0.451 88 Y N 1.473 121.809 120.300 0.059 0.000 2.145 88 Y HA -0.258 4.290 4.550 -0.003 0.000 0.286 88 Y C 2.376 178.313 175.900 0.060 0.000 1.145 88 Y CA 2.094 60.235 58.100 0.068 0.000 1.148 88 Y CB -0.250 38.239 38.460 0.048 0.000 0.981 88 Y HN 0.279 nan 8.280 nan 0.000 0.507 89 D N -0.644 119.890 120.400 0.224 0.000 2.178 89 D HA -0.175 4.464 4.640 -0.002 0.000 0.201 89 D C 2.409 178.734 176.300 0.042 0.000 0.980 89 D CA 1.593 55.665 54.000 0.120 0.000 0.842 89 D CB -0.438 40.435 40.800 0.121 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.472 90 S N -0.556 115.176 115.700 0.053 0.000 2.481 90 S HA -0.033 4.436 4.470 -0.002 0.000 0.231 90 S C 1.008 175.644 174.600 0.060 0.000 0.996 90 S CA 0.032 58.261 58.200 0.049 0.000 0.942 90 S CB -0.207 63.025 63.200 0.053 0.000 0.768 90 S HN 0.111 nan 8.310 nan 0.000 0.520 91 L N 3.089 124.327 121.223 0.024 0.000 2.399 91 L HA 0.354 4.693 4.340 -0.002 0.000 0.266 91 L C 0.664 177.499 176.870 -0.059 0.000 1.114 91 L CA -0.917 53.941 54.840 0.030 0.000 0.804 91 L CB 0.604 42.657 42.059 -0.010 0.000 1.146 91 L HN 0.395 nan 8.230 nan 0.000 0.451 92 D N 1.540 121.913 120.400 -0.045 0.000 2.393 92 D HA 0.038 4.677 4.640 -0.002 0.000 0.246 92 D C 0.719 176.922 176.300 -0.161 0.000 1.275 92 D CA -0.102 53.842 54.000 -0.093 0.000 0.979 92 D CB 1.250 41.992 40.800 -0.096 0.000 1.101 92 D HN 0.559 nan 8.370 nan 0.000 0.505 93 A N 0.244 122.982 122.820 -0.136 0.000 1.929 93 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 93 A C 2.408 179.896 177.584 -0.161 0.000 1.176 93 A CA 1.026 52.991 52.037 -0.121 0.000 0.628 93 A CB -0.741 18.235 19.000 -0.040 0.000 0.816 93 A HN 0.412 nan 8.150 nan 0.000 0.444 94 V N 0.232 119.991 119.914 -0.259 0.000 2.270 94 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 94 V C 2.558 178.323 176.094 -0.549 0.000 1.043 94 V CA 2.164 64.145 62.300 -0.532 0.000 1.014 94 V CB -0.828 30.540 31.823 -0.759 0.000 0.645 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.323 119.919 120.500 -0.431 0.000 2.148 95 R HA -0.082 4.257 4.340 -0.002 0.000 0.227 95 R C 2.478 178.614 176.300 -0.274 0.000 1.103 95 R CA 0.955 56.827 56.100 -0.381 0.000 0.983 95 R CB -0.325 29.849 30.300 -0.210 0.000 0.874 95 R HN 0.478 nan 8.270 nan 0.000 0.451 96 R N 0.573 120.920 120.500 -0.255 0.000 2.091 96 R HA -0.108 4.231 4.340 -0.002 0.000 0.238 96 R C 2.365 178.613 176.300 -0.086 0.000 1.136 96 R CA 1.470 57.407 56.100 -0.272 0.000 0.959 96 R CB -0.393 29.608 30.300 -0.498 0.000 0.856 96 R HN 0.204 nan 8.270 nan 0.000 0.437 97 A N 1.107 123.851 122.820 -0.126 0.000 1.948 97 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 97 A C 2.338 179.826 177.584 -0.160 0.000 1.177 97 A CA 1.893 53.892 52.037 -0.062 0.000 0.636 97 A CB -0.668 18.394 19.000 0.102 0.000 0.815 97 A HN 0.438 nan 8.150 nan 0.000 0.449 98 A N -0.381 122.200 122.820 -0.398 0.000 1.930 98 A HA 0.220 4.539 4.320 -0.002 0.000 0.217 98 A C 2.486 179.849 177.584 -0.367 0.000 1.175 98 A CA 1.893 53.562 52.037 -0.613 0.000 0.627 98 A CB -0.921 17.163 19.000 -1.527 0.000 0.815 98 A HN 1.048 nan 8.150 nan 0.000 0.443 99 A N 0.102 122.851 122.820 -0.118 0.000 1.902 99 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 99 A C 2.096 179.755 177.584 0.125 0.000 1.181 99 A CA 1.504 53.684 52.037 0.239 0.000 0.623 99 A CB -0.594 18.641 19.000 0.391 0.000 0.818 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 I N -0.149 120.484 120.570 0.106 0.000 2.252 100 I HA -0.251 3.919 4.170 -0.002 0.000 0.245 100 I C 2.503 178.659 176.117 0.065 0.000 1.102 100 I CA 1.285 62.629 61.300 0.073 0.000 1.385 100 I CB -0.529 37.499 38.000 0.047 0.000 1.064 100 I HN 0.405 nan 8.210 nan 0.000 0.414 101 N N 1.535 120.246 118.700 0.019 0.000 2.036 101 N HA -0.227 4.512 4.740 -0.002 0.000 0.195 101 N C 1.958 177.532 175.510 0.106 0.000 1.037 101 N CA 1.948 55.025 53.050 0.045 0.000 0.855 101 N CB -0.148 38.358 38.487 0.031 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.049 119.565 119.600 0.022 0.000 2.080 102 M HA -0.147 4.332 4.480 -0.002 0.000 0.260 102 M C 2.265 178.509 176.300 -0.093 0.000 1.068 102 M CA 1.184 56.405 55.300 -0.132 0.000 1.109 102 M CB -0.267 32.148 32.600 -0.309 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.096 119.804 119.914 -0.023 0.000 2.343 103 V HA -0.270 3.849 4.120 -0.002 0.000 0.247 103 V C 2.131 178.252 176.094 0.045 0.000 1.051 103 V CA 1.853 64.145 62.300 -0.014 0.000 1.036 103 V CB -0.811 31.005 31.823 -0.012 0.000 0.654 103 V HN 0.347 nan 8.190 nan 0.000 0.451 104 F N 0.738 120.669 119.950 -0.032 0.000 2.091 104 F HA -0.290 4.236 4.527 -0.002 0.000 0.299 104 F C 2.612 178.427 175.800 0.025 0.000 1.103 104 F CA 2.522 60.525 58.000 0.005 0.000 1.228 104 F CB -0.255 38.764 39.000 0.032 0.000 0.984 104 F HN 0.152 nan 8.300 nan 0.000 0.477 105 Q N -0.108 119.874 119.800 0.303 0.000 2.083 105 Q HA -0.166 4.173 4.340 -0.002 0.000 0.198 105 Q C 1.906 177.963 176.000 0.095 0.000 0.969 105 Q CA 1.932 57.882 55.803 0.245 0.000 0.838 105 Q CB -0.065 28.835 28.738 0.270 0.000 0.900 105 Q HN 0.637 nan 8.270 nan 0.000 0.436 106 M N -2.726 116.881 119.600 0.011 0.000 2.300 106 M HA 0.419 4.898 4.480 -0.002 0.000 0.313 106 M C 0.330 176.613 176.300 -0.029 0.000 0.988 106 M CA 0.443 55.739 55.300 -0.008 0.000 1.012 106 M CB 1.639 34.210 32.600 -0.049 0.000 1.586 106 M HN 0.104 nan 8.290 nan 0.000 0.562 107 G N 2.732 111.501 108.800 -0.052 0.000 2.712 107 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.686 107 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.686 107 G C 0.014 174.885 174.900 -0.049 0.000 1.321 107 G CA 0.076 45.142 45.100 -0.057 0.000 0.813 107 G HN 0.773 nan 8.290 nan 0.000 0.599 108 E N -0.749 119.423 120.200 -0.046 0.000 2.106 108 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 108 E C 2.139 178.729 176.600 -0.017 0.000 0.984 108 E CA 1.949 58.327 56.400 -0.037 0.000 0.806 108 E CB -0.343 29.332 29.700 -0.040 0.000 0.750 108 E HN 0.514 nan 8.360 nan 0.000 0.458 109 T N 0.627 115.175 114.554 -0.010 0.000 2.746 109 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 109 T C 1.862 176.585 174.700 0.038 0.000 1.039 109 T CA 1.350 63.456 62.100 0.010 0.000 1.142 109 T CB -0.682 68.189 68.868 0.005 0.000 0.866 109 T HN 0.490 nan 8.240 nan 0.000 0.444 110 G N 1.309 110.131 108.800 0.038 0.000 2.459 110 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G C 1.707 176.697 174.900 0.150 0.000 1.183 110 G CA 1.090 46.245 45.100 0.092 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.687 121.602 119.914 0.001 0.000 2.343 111 V HA -0.103 4.016 4.120 -0.002 0.000 0.247 111 V C 3.315 179.459 176.094 0.084 0.000 1.051 111 V CA 1.880 64.128 62.300 -0.087 0.000 1.036 111 V CB -0.987 30.730 31.823 -0.178 0.000 0.654 111 V HN 0.472 nan 8.190 nan 0.000 0.451 112 A N 0.727 123.585 122.820 0.064 0.000 2.131 112 A HA -0.075 4.244 4.320 -0.002 0.000 0.220 112 A C 2.220 179.866 177.584 0.104 0.000 1.158 112 A CA 1.571 53.649 52.037 0.069 0.000 0.665 112 A CB -0.939 18.081 19.000 0.034 0.000 0.795 112 A HN 0.577 nan 8.150 nan 0.000 0.460 113 G N -2.178 106.715 108.800 0.154 0.000 2.776 113 G HA2 0.110 4.069 3.960 -0.002 0.000 0.209 113 G HA3 0.110 4.069 3.960 -0.002 0.000 0.209 113 G C 0.351 175.289 174.900 0.064 0.000 1.145 113 G CA 0.057 45.219 45.100 0.102 0.000 0.791 113 G HN 0.384 nan 8.290 nan 0.000 0.530 114 F N 1.607 121.539 119.950 -0.030 0.000 2.980 114 F HA 0.259 4.784 4.527 -0.003 0.000 0.299 114 F C 1.971 177.751 175.800 -0.034 0.000 1.211 114 F CA -0.524 57.457 58.000 -0.032 0.000 1.328 114 F CB -0.145 38.820 39.000 -0.058 0.000 1.154 114 F HN -0.072 nan 8.300 nan 0.000 0.528 115 T N -0.409 114.183 114.554 0.063 0.000 2.624 115 T HA -0.249 4.100 4.350 -0.002 0.000 0.268 115 T C 2.062 176.772 174.700 0.018 0.000 1.041 115 T CA 1.862 63.980 62.100 0.031 0.000 1.159 115 T CB -0.067 68.803 68.868 0.003 0.000 0.863 115 T HN 0.329 nan 8.240 nan 0.000 0.434 116 N N 0.863 119.564 118.700 0.002 0.000 2.142 116 N HA -0.021 4.718 4.740 -0.002 0.000 0.186 116 N C 2.251 177.763 175.510 0.004 0.000 1.023 116 N CA 1.057 54.104 53.050 -0.006 0.000 0.852 116 N CB -0.545 37.930 38.487 -0.020 0.000 0.998 116 N HN 0.281 nan 8.380 nan 0.000 0.424 117 S N 1.541 117.265 115.700 0.039 0.000 2.359 117 S HA -0.004 4.465 4.470 -0.002 0.000 0.224 117 S C 2.177 176.763 174.600 -0.024 0.000 1.035 117 S CA 0.687 58.909 58.200 0.036 0.000 1.018 117 S CB -0.322 62.962 63.200 0.139 0.000 0.876 117 S HN 0.245 nan 8.310 nan 0.000 0.448 118 L N 0.922 122.145 121.223 0.000 0.000 2.042 118 L HA -0.125 4.214 4.340 -0.002 0.000 0.210 118 L C 2.782 179.634 176.870 -0.029 0.000 1.076 118 L CA 1.325 56.152 54.840 -0.023 0.000 0.749 118 L CB -0.450 41.618 42.059 0.015 0.000 0.893 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 R N 0.197 120.683 120.500 -0.024 0.000 2.081 119 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 119 R C 2.329 178.589 176.300 -0.068 0.000 1.131 119 R CA 1.460 57.538 56.100 -0.038 0.000 0.960 119 R CB -0.115 30.167 30.300 -0.031 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 M N 0.327 119.884 119.600 -0.072 0.000 2.175 120 M HA -0.144 4.335 4.480 -0.002 0.000 0.264 120 M C 2.164 178.367 176.300 -0.162 0.000 1.063 120 M CA 1.412 56.647 55.300 -0.108 0.000 1.119 120 M CB -0.106 32.450 32.600 -0.074 0.000 1.377 120 M HN 0.168 nan 8.290 nan 0.000 0.415 121 L N -0.357 120.800 121.223 -0.109 0.000 2.017 121 L HA -0.245 4.094 4.340 -0.002 0.000 0.208 121 L C 2.648 179.458 176.870 -0.100 0.000 1.073 121 L CA 1.486 56.291 54.840 -0.060 0.000 0.745 121 L CB -0.690 41.334 42.059 -0.058 0.000 0.894 121 L HN 0.377 nan 8.230 nan 0.000 0.432 122 Q N -0.034 119.722 119.800 -0.073 0.000 2.135 122 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 122 Q C 2.039 177.960 176.000 -0.132 0.000 0.981 122 Q CA 1.615 57.381 55.803 -0.061 0.000 0.856 122 Q CB 0.072 28.791 28.738 -0.032 0.000 0.902 122 Q HN 0.542 nan 8.270 nan 0.000 0.425 123 Q N -0.269 119.419 119.800 -0.187 0.000 2.444 123 Q HA 0.013 4.352 4.340 -0.002 0.000 0.206 123 Q C -0.398 175.371 176.000 -0.386 0.000 0.948 123 Q CA 0.303 55.975 55.803 -0.218 0.000 0.946 123 Q CB 0.452 29.087 28.738 -0.173 0.000 1.027 123 Q HN 0.215 nan 8.270 nan 0.000 0.513 124 K N 0.246 120.250 120.400 -0.660 0.000 3.192 124 K HA -0.190 4.129 4.320 -0.002 0.000 0.278 124 K C -0.669 175.155 176.600 -1.293 0.000 1.164 124 K CA 0.477 55.902 56.287 -1.436 0.000 0.816 124 K CB -1.436 30.513 32.500 -0.917 0.000 1.256 124 K HN 0.241 nan 8.250 nan 0.000 0.497 125 R N 0.419 120.469 120.500 -0.751 0.000 3.235 125 R HA 0.095 4.434 4.340 -0.002 0.000 0.232 125 R C 0.748 176.905 176.300 -0.237 0.000 1.475 125 R CA -0.245 55.607 56.100 -0.413 0.000 1.405 125 R CB -0.234 29.931 30.300 -0.225 0.000 1.266 125 R HN 0.290 nan 8.270 nan 0.000 0.650 126 W N 0.560 121.861 121.300 0.000 0.000 2.355 126 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 126 W C 1.246 177.776 176.519 0.018 0.000 1.206 126 W CA 0.361 57.715 57.345 0.013 0.000 1.284 126 W CB 0.012 29.489 29.460 0.028 0.000 1.145 126 W HN 0.375 nan 8.180 nan 0.000 0.502 127 D N 0.314 120.845 120.400 0.218 0.000 2.144 127 D HA -0.155 4.484 4.640 -0.002 0.000 0.199 127 D C 1.736 178.086 176.300 0.082 0.000 0.984 127 D CA 1.515 55.594 54.000 0.131 0.000 0.834 127 D CB -0.467 40.388 40.800 0.091 0.000 0.955 127 D HN 0.260 nan 8.370 nan 0.000 0.465 128 E N 0.390 120.619 120.200 0.048 0.000 2.072 128 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 128 E C 2.086 178.704 176.600 0.029 0.000 0.985 128 E CA 1.006 57.417 56.400 0.020 0.000 0.801 128 E CB -0.074 29.617 29.700 -0.014 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 A N 1.368 124.215 122.820 0.045 0.000 1.902 129 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 129 A C 2.375 180.010 177.584 0.085 0.000 1.181 129 A CA 1.711 53.776 52.037 0.046 0.000 0.623 129 A CB -0.715 18.313 19.000 0.046 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.591 122.302 122.820 0.121 0.000 1.902 130 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 130 A C 2.237 179.864 177.584 0.072 0.000 1.181 130 A CA 1.750 53.869 52.037 0.135 0.000 0.623 130 A CB -0.969 18.116 19.000 0.142 0.000 0.818 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 V N 1.255 121.193 119.914 0.040 0.000 2.287 131 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 131 V C 2.538 178.626 176.094 -0.009 0.000 1.053 131 V CA 2.242 64.538 62.300 -0.006 0.000 1.027 131 V CB -0.912 30.908 31.823 -0.004 0.000 0.646 131 V HN 0.764 nan 8.190 nan 0.000 0.447 132 N N 0.113 118.828 118.700 0.025 0.000 2.188 132 N HA -0.108 4.631 4.740 -0.002 0.000 0.184 132 N C 1.871 177.440 175.510 0.099 0.000 1.018 132 N CA 1.249 54.319 53.050 0.034 0.000 0.858 132 N CB -0.058 38.447 38.487 0.031 0.000 0.989 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 L N 0.764 122.095 121.223 0.179 0.000 2.187 133 L HA -0.112 4.227 4.340 -0.002 0.000 0.213 133 L C 2.424 179.524 176.870 0.384 0.000 1.100 133 L CA 1.180 56.256 54.840 0.394 0.000 0.765 133 L CB -0.316 42.011 42.059 0.447 0.000 0.904 133 L HN 0.177 nan 8.230 nan 0.000 0.437 134 A N -0.680 122.169 122.820 0.048 0.000 2.123 134 A HA -0.048 4.271 4.320 -0.002 0.000 0.214 134 A C 1.262 178.676 177.584 -0.284 0.000 1.152 134 A CA 0.446 52.246 52.037 -0.396 0.000 0.728 134 A CB -0.154 18.346 19.000 -0.833 0.000 0.814 134 A HN 0.232 nan 8.150 nan 0.000 0.464 135 K N 1.982 122.340 120.400 -0.069 0.000 2.502 135 K HA 0.236 4.555 4.320 -0.002 0.000 0.244 135 K C -0.677 175.953 176.600 0.050 0.000 1.249 135 K CA 0.191 56.465 56.287 -0.022 0.000 1.193 135 K CB -0.188 32.294 32.500 -0.031 0.000 1.674 135 K HN 0.495 nan 8.250 nan 0.000 0.302 136 S N -1.035 114.757 115.700 0.153 0.000 2.550 136 S HA 0.279 4.748 4.470 -0.002 0.000 0.270 136 S C 0.548 175.313 174.600 0.275 0.000 1.145 136 S CA -1.160 57.172 58.200 0.220 0.000 0.852 136 S CB 2.092 65.573 63.200 0.469 0.000 1.119 136 S HN 0.455 nan 8.310 nan 0.000 0.465 137 R N -0.017 120.621 120.500 0.230 0.000 2.103 137 R HA -0.155 4.184 4.340 -0.002 0.000 0.242 137 R C 1.854 178.342 176.300 0.315 0.000 1.142 137 R CA 2.303 58.536 56.100 0.222 0.000 0.960 137 R CB -0.497 29.911 30.300 0.180 0.000 0.858 137 R HN 0.823 nan 8.270 nan 0.000 0.439 138 W N 0.649 122.088 121.300 0.233 0.000 2.302 138 W HA -0.326 4.333 4.660 -0.000 0.000 0.320 138 W C 1.960 178.606 176.519 0.212 0.000 1.241 138 W CA 2.054 59.541 57.345 0.237 0.000 1.264 138 W CB -1.102 28.561 29.460 0.338 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.551 121.857 120.300 0.009 0.000 2.181 139 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 139 Y C 2.121 177.933 175.900 -0.146 0.000 1.146 139 Y CA 2.723 60.648 58.100 -0.292 0.000 1.164 139 Y CB -0.909 37.483 38.460 -0.114 0.000 0.982 139 Y HN 0.043 nan 8.280 nan 0.000 0.515 140 N N -0.688 118.075 118.700 0.105 0.000 2.270 140 N HA -0.146 4.593 4.740 -0.002 0.000 0.181 140 N C 1.640 177.115 175.510 -0.058 0.000 1.016 140 N CA 1.141 54.205 53.050 0.024 0.000 0.870 140 N CB -0.032 38.523 38.487 0.112 0.000 0.979 140 N HN 0.356 nan 8.380 nan 0.000 0.431 141 Q N -0.411 119.375 119.800 -0.023 0.000 2.163 141 Q HA 0.051 4.390 4.340 -0.002 0.000 0.198 141 Q C 0.462 176.413 176.000 -0.082 0.000 0.954 141 Q CA 1.083 56.872 55.803 -0.023 0.000 0.851 141 Q CB -0.009 28.755 28.738 0.042 0.000 0.928 141 Q HN 0.415 nan 8.270 nan 0.000 0.459 142 T N -1.598 112.863 114.554 -0.156 0.000 3.466 142 T HA 0.294 4.643 4.350 -0.002 0.000 0.297 142 T C -2.312 172.163 174.700 -0.376 0.000 1.640 142 T CA -1.553 60.432 62.100 -0.192 0.000 1.631 142 T CB 1.255 70.071 68.868 -0.087 0.000 0.928 142 T HN -0.094 nan 8.240 nan 0.000 0.688 143 P HA -0.059 nan 4.420 nan 0.000 0.217 143 P C 1.169 178.188 177.300 -0.469 0.000 1.150 143 P CA 0.995 63.678 63.100 -0.694 0.000 0.832 143 P CB 0.219 31.535 31.700 -0.640 0.000 0.787 144 N N -0.264 118.265 118.700 -0.285 0.000 2.084 144 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 144 N C 1.977 177.380 175.510 -0.179 0.000 1.030 144 N CA 0.917 53.849 53.050 -0.197 0.000 0.849 144 N CB -0.813 37.592 38.487 -0.137 0.000 1.012 144 N HN 0.089 nan 8.380 nan 0.000 0.423 145 R N 0.795 121.202 120.500 -0.155 0.000 2.062 145 R HA 0.012 4.351 4.340 -0.002 0.000 0.231 145 R C 1.906 178.145 176.300 -0.102 0.000 1.136 145 R CA 1.347 57.406 56.100 -0.069 0.000 0.948 145 R CB -0.392 29.921 30.300 0.021 0.000 0.845 145 R HN 0.198 nan 8.270 nan 0.000 0.430 146 A N 1.537 124.130 122.820 -0.377 0.000 1.908 146 A HA -0.204 4.116 4.320 -0.002 0.000 0.218 146 A C 2.084 179.516 177.584 -0.253 0.000 1.181 146 A CA 1.729 53.321 52.037 -0.742 0.000 0.627 146 A CB -0.383 17.735 19.000 -1.470 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.764 119.529 120.400 -0.179 0.000 2.057 147 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 147 K C 2.331 178.928 176.600 -0.005 0.000 1.049 147 K CA 1.471 57.749 56.287 -0.016 0.000 0.931 147 K CB -0.201 32.272 32.500 -0.045 0.000 0.714 147 K HN 0.425 nan 8.250 nan 0.000 0.440 148 R N 0.428 120.887 120.500 -0.068 0.000 2.081 148 R HA -0.092 4.247 4.340 -0.002 0.000 0.235 148 R C 2.351 178.704 176.300 0.088 0.000 1.131 148 R CA 1.222 57.243 56.100 -0.131 0.000 0.960 148 R CB -0.412 29.630 30.300 -0.431 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.442 121.483 119.914 0.212 0.000 2.307 149 V HA -0.229 3.890 4.120 -0.002 0.000 0.245 149 V C 2.300 178.555 176.094 0.268 0.000 1.045 149 V CA 1.692 64.160 62.300 0.280 0.000 1.024 149 V CB -0.398 31.707 31.823 0.470 0.000 0.651 149 V HN 0.251 nan 8.190 nan 0.000 0.449 150 I N 0.111 120.902 120.570 0.369 0.000 2.163 150 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 150 I C 2.570 178.836 176.117 0.248 0.000 1.085 150 I CA 2.003 63.539 61.300 0.393 0.000 1.347 150 I CB -0.677 37.510 38.000 0.312 0.000 1.044 150 I HN 0.309 nan 8.210 nan 0.000 0.408 151 T N -0.043 114.595 114.554 0.142 0.000 2.759 151 T HA -0.177 4.172 4.350 -0.002 0.000 0.269 151 T C 1.858 176.570 174.700 0.020 0.000 1.042 151 T CA 2.012 64.155 62.100 0.071 0.000 1.140 151 T CB -0.316 68.572 68.868 0.033 0.000 0.864 151 T HN 0.415 nan 8.240 nan 0.000 0.455 152 T N 1.346 115.902 114.554 0.003 0.000 2.777 152 T HA 0.010 4.359 4.350 -0.002 0.000 0.266 152 T C 1.514 176.079 174.700 -0.225 0.000 1.040 152 T CA 0.819 62.822 62.100 -0.162 0.000 1.141 152 T CB -0.389 68.357 68.868 -0.204 0.000 0.868 152 T HN 0.267 nan 8.240 nan 0.000 0.444 153 F N 1.294 121.185 119.950 -0.098 0.000 2.259 153 F HA 0.150 4.676 4.527 -0.001 0.000 0.298 153 F C 2.521 178.188 175.800 -0.221 0.000 1.088 153 F CA 0.451 58.366 58.000 -0.140 0.000 1.358 153 F CB -0.303 38.723 39.000 0.044 0.000 1.040 153 F HN -0.026 nan 8.300 nan 0.000 0.505 154 R N -0.217 120.337 120.500 0.091 0.000 2.073 154 R HA -0.112 4.227 4.340 -0.002 0.000 0.229 154 R C 2.115 178.320 176.300 -0.159 0.000 1.120 154 R CA 1.950 58.079 56.100 0.048 0.000 0.967 154 R CB -0.282 30.081 30.300 0.106 0.000 0.862 154 R HN 0.395 nan 8.270 nan 0.000 0.436 155 T N -4.498 109.939 114.554 -0.195 0.000 3.023 155 T HA 0.168 4.517 4.350 -0.002 0.000 0.249 155 T C 1.269 175.768 174.700 -0.334 0.000 1.050 155 T CA 0.560 62.533 62.100 -0.211 0.000 1.088 155 T CB 0.548 69.345 68.868 -0.119 0.000 0.946 155 T HN 0.341 nan 8.240 nan 0.000 0.480 156 G N 2.102 110.646 108.800 -0.426 0.000 2.225 156 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.267 156 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.267 156 G C 0.211 174.867 174.900 -0.407 0.000 1.024 156 G CA 0.828 45.647 45.100 -0.468 0.000 0.784 156 G HN 1.252 nan 8.290 nan 0.000 0.507 157 T N -4.697 109.643 114.554 -0.357 0.000 2.888 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.288 157 T C 0.422 174.923 174.700 -0.333 0.000 1.063 157 T CA -0.599 61.320 62.100 -0.303 0.000 1.010 157 T CB 1.317 70.117 68.868 -0.113 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.327 121.628 121.300 0.002 0.000 3.400 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.347 158 W C 0.814 177.392 176.519 0.098 0.000 1.218 158 W CA -0.584 56.800 57.345 0.064 0.000 1.837 158 W CB -0.100 29.381 29.460 0.035 0.000 1.067 158 W HN 0.724 nan 8.180 nan 0.000 0.701 159 D N 0.952 121.472 120.400 0.200 0.000 2.158 159 D HA -0.223 4.416 4.640 -0.002 0.000 0.197 159 D C 2.220 178.585 176.300 0.108 0.000 0.995 159 D CA 1.756 55.834 54.000 0.130 0.000 0.846 159 D CB -0.507 40.327 40.800 0.057 0.000 0.941 159 D HN 0.200 nan 8.370 nan 0.000 0.456 160 A N -0.670 122.209 122.820 0.097 0.000 2.168 160 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 160 A C 1.198 178.664 177.584 -0.197 0.000 1.152 160 A CA 0.700 52.695 52.037 -0.070 0.000 0.716 160 A CB -0.519 18.391 19.000 -0.150 0.000 0.794 160 A HN 0.282 nan 8.150 nan 0.000 0.465 161 Y N -0.350 120.022 120.300 0.119 0.000 2.458 161 Y HA 0.265 4.814 4.550 -0.002 0.000 0.256 161 Y C 0.994 176.922 175.900 0.047 0.000 1.159 161 Y CA -0.031 58.125 58.100 0.092 0.000 1.261 161 Y CB 0.307 38.849 38.460 0.137 0.000 1.119 161 Y HN 0.110 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543