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 2ahc_1_B DATA FIRST_RESID 1 DATA SEQUENCE SHPALTQLRA LRYSKEIPAL DPQLLDWLLL EDSMTKRFEQ QGKTVSVTMI DATA SEQUENCE REGFVEQNEI PEELPLLPKE SRYWLREILL SADGEPWLAG RTVVPVSTLS DATA SEQUENCE GPELALQKLG KTPLGRYLFT SSTLTRDFIE IGRDAGLWGR RSRLRLSGKP DATA SEQUENCE LLLTELFLPA SPLY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.214 58.200 0.024 0.000 1.107 1 S CB 0.000 63.223 63.200 0.038 0.000 0.593 2 H N 4.070 123.135 119.070 -0.009 0.000 2.551 2 H HA 0.535 5.091 4.556 0.000 0.000 0.358 2 H C -1.621 173.704 175.328 -0.004 0.000 1.151 2 H CA -0.945 55.100 56.048 -0.004 0.000 1.374 2 H CB 1.571 31.332 29.762 -0.001 0.000 1.473 2 H HN 0.305 nan 8.280 nan 0.000 0.574 3 P HA -0.098 nan 4.420 nan 0.000 0.222 3 P C 0.756 178.108 177.300 0.087 0.000 1.153 3 P CA 1.408 64.466 63.100 -0.070 0.000 0.798 3 P CB 0.115 31.726 31.700 -0.147 0.000 0.796 4 A N 0.914 123.930 122.820 0.326 0.000 1.858 4 A HA -0.134 4.186 4.320 0.000 0.000 0.216 4 A C 2.301 179.961 177.584 0.127 0.000 1.190 4 A CA 1.324 53.501 52.037 0.232 0.000 0.617 4 A CB -1.520 17.621 19.000 0.235 0.000 0.827 4 A HN 0.042 nan 8.150 nan 0.000 0.443 5 L N 0.170 121.473 121.223 0.133 0.000 2.083 5 L HA -0.141 4.199 4.340 0.000 0.000 0.209 5 L C 2.665 179.569 176.870 0.057 0.000 1.083 5 L CA 2.436 57.319 54.840 0.071 0.000 0.752 5 L CB -2.008 40.087 42.059 0.061 0.000 0.899 5 L HN 0.427 nan 8.230 nan 0.000 0.433 6 T N -1.047 113.540 114.554 0.056 0.000 2.746 6 T HA -0.236 4.114 4.350 0.000 0.000 0.267 6 T C 1.811 176.527 174.700 0.026 0.000 1.039 6 T CA 1.444 63.562 62.100 0.030 0.000 1.142 6 T CB -0.074 68.802 68.868 0.013 0.000 0.866 6 T HN 0.195 nan 8.240 nan 0.000 0.444 7 Q N 1.188 121.007 119.800 0.032 0.000 2.079 7 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 7 Q C 2.143 178.160 176.000 0.029 0.000 0.974 7 Q CA 1.221 57.036 55.803 0.020 0.000 0.840 7 Q CB -0.748 28.002 28.738 0.019 0.000 0.898 7 Q HN 0.590 nan 8.270 nan 0.000 0.430 8 L N 0.017 121.269 121.223 0.049 0.000 2.042 8 L HA -0.160 4.181 4.340 0.000 0.000 0.210 8 L C 1.990 178.914 176.870 0.089 0.000 1.076 8 L CA 1.555 56.437 54.840 0.069 0.000 0.749 8 L CB -0.156 41.942 42.059 0.063 0.000 0.893 8 L HN 0.171 nan 8.230 nan 0.000 0.432 9 R N -0.244 120.295 120.500 0.066 0.000 2.328 9 R HA -0.013 4.327 4.340 0.000 0.000 0.207 9 R C 1.792 178.127 176.300 0.059 0.000 1.056 9 R CA 0.651 56.794 56.100 0.070 0.000 1.016 9 R CB -0.215 30.110 30.300 0.042 0.000 0.872 9 R HN 0.505 nan 8.270 nan 0.000 0.471 10 A N 0.613 123.450 122.820 0.030 0.000 2.195 10 A HA 0.151 4.471 4.320 0.000 0.000 0.210 10 A C 0.769 178.326 177.584 -0.044 0.000 1.165 10 A CA -0.192 51.843 52.037 -0.003 0.000 0.806 10 A CB 0.172 19.160 19.000 -0.019 0.000 0.847 10 A HN 0.078 nan 8.150 nan 0.000 0.482 11 L N 1.061 122.242 121.223 -0.071 0.000 2.483 11 L HA 0.123 4.463 4.340 0.000 0.000 0.276 11 L C 0.402 177.045 176.870 -0.379 0.000 1.213 11 L CA 0.162 54.839 54.840 -0.273 0.000 0.843 11 L CB 0.314 42.125 42.059 -0.413 0.000 1.107 11 L HN 0.191 nan 8.230 nan 0.000 0.487 12 R N 2.566 122.806 120.500 -0.433 0.000 2.360 12 R HA 0.387 4.727 4.340 0.000 0.000 0.318 12 R C -1.154 174.935 176.300 -0.352 0.000 0.950 12 R CA -0.673 55.270 56.100 -0.262 0.000 0.837 12 R CB 1.150 31.377 30.300 -0.123 0.000 1.165 12 R HN 0.353 nan 8.270 nan 0.000 0.458 13 Y N 0.096 120.428 120.300 0.054 0.000 2.458 13 Y HA 0.581 5.132 4.550 0.000 0.000 0.322 13 Y C 0.999 176.929 175.900 0.051 0.000 1.259 13 Y CA -0.502 57.643 58.100 0.075 0.000 1.302 13 Y CB 1.643 40.160 38.460 0.094 0.000 1.314 13 Y HN 0.553 nan 8.280 nan 0.000 0.509 14 S N -0.668 115.173 115.700 0.234 0.000 2.633 14 S HA 0.268 4.738 4.470 0.000 0.000 0.271 14 S C -0.654 174.021 174.600 0.125 0.000 1.112 14 S CA -0.954 57.319 58.200 0.122 0.000 0.828 14 S CB 0.977 64.228 63.200 0.085 0.000 1.086 14 S HN 0.708 nan 8.310 nan 0.000 0.461 15 K N 0.408 120.847 120.400 0.064 0.000 2.356 15 K HA 0.205 4.525 4.320 0.000 0.000 0.195 15 K C 0.467 177.112 176.600 0.076 0.000 1.037 15 K CA -0.095 56.236 56.287 0.074 0.000 1.014 15 K CB 0.076 32.590 32.500 0.022 0.000 0.815 15 K HN 0.462 nan 8.250 nan 0.000 0.507 16 E N 1.452 121.691 120.200 0.064 0.000 2.383 16 E HA 0.158 4.508 4.350 0.000 0.000 0.264 16 E C -0.550 176.099 176.600 0.081 0.000 1.050 16 E CA 0.105 56.541 56.400 0.059 0.000 0.896 16 E CB 0.695 30.424 29.700 0.049 0.000 0.982 16 E HN 0.075 nan 8.360 nan 0.000 0.424 17 I N 4.849 125.461 120.570 0.070 0.000 2.474 17 I HA 0.263 4.433 4.170 0.000 0.000 0.294 17 I C -2.025 174.135 176.117 0.072 0.000 1.005 17 I CA -1.881 59.465 61.300 0.076 0.000 1.113 17 I CB 2.298 40.324 38.000 0.042 0.000 1.289 17 I HN 0.252 nan 8.210 nan 0.000 0.436 18 P HA 0.293 nan 4.420 nan 0.000 0.213 18 P C -0.206 177.148 177.300 0.090 0.000 1.840 18 P CA -0.247 62.913 63.100 0.100 0.000 1.192 18 P CB 1.147 32.929 31.700 0.135 0.000 1.717 19 A N 2.458 125.307 122.820 0.048 0.000 2.409 19 A HA -0.167 4.153 4.320 0.000 0.000 0.290 19 A C 0.509 178.117 177.584 0.040 0.000 1.440 19 A CA 0.755 52.811 52.037 0.033 0.000 0.775 19 A CB -2.297 16.724 19.000 0.036 0.000 1.069 19 A HN 0.527 nan 8.150 nan 0.000 0.389 20 L N -2.083 119.142 121.223 0.003 0.000 2.490 20 L HA 0.777 5.118 4.340 0.000 0.000 0.245 20 L C 0.679 177.497 176.870 -0.086 0.000 1.185 20 L CA -1.129 53.690 54.840 -0.036 0.000 0.813 20 L CB -0.180 41.704 42.059 -0.292 0.000 1.233 20 L HN 0.369 nan 8.230 nan 0.000 0.489 21 D N -0.207 120.125 120.400 -0.114 0.000 2.450 21 D HA 0.116 4.756 4.640 0.000 0.000 0.247 21 D C -1.805 174.398 176.300 -0.161 0.000 1.162 21 D CA -1.442 52.493 54.000 -0.109 0.000 0.879 21 D CB 1.170 41.905 40.800 -0.109 0.000 1.163 21 D HN 0.334 nan 8.370 nan 0.000 0.472 22 P HA -0.171 nan 4.420 nan 0.000 0.214 22 P C 1.166 178.400 177.300 -0.110 0.000 1.163 22 P CA 1.218 64.257 63.100 -0.101 0.000 0.889 22 P CB 0.163 31.825 31.700 -0.065 0.000 0.790 23 Q N -1.272 118.472 119.800 -0.093 0.000 2.439 23 Q HA -0.129 4.211 4.340 0.000 0.000 0.211 23 Q C 1.902 177.863 176.000 -0.065 0.000 0.978 23 Q CA 0.691 56.455 55.803 -0.066 0.000 0.897 23 Q CB -0.664 28.052 28.738 -0.037 0.000 0.956 23 Q HN 0.217 nan 8.270 nan 0.000 0.483 24 L N 0.404 121.518 121.223 -0.181 0.000 2.046 24 L HA -0.197 4.143 4.340 0.000 0.000 0.208 24 L C 1.934 178.687 176.870 -0.195 0.000 1.077 24 L CA 1.407 56.070 54.840 -0.295 0.000 0.747 24 L CB -0.682 41.030 42.059 -0.578 0.000 0.896 24 L HN 0.223 nan 8.230 nan 0.000 0.432 25 L N -0.707 120.408 121.223 -0.179 0.000 2.265 25 L HA -0.198 4.143 4.340 0.000 0.000 0.215 25 L C 1.974 178.779 176.870 -0.109 0.000 1.117 25 L CA 1.276 56.038 54.840 -0.130 0.000 0.782 25 L CB -1.613 40.381 42.059 -0.109 0.000 0.914 25 L HN 0.313 nan 8.230 nan 0.000 0.441 26 D N -1.549 118.776 120.400 -0.124 0.000 2.309 26 D HA -0.199 4.441 4.640 0.000 0.000 0.212 26 D C 1.969 178.013 176.300 -0.427 0.000 0.968 26 D CA 0.946 54.802 54.000 -0.241 0.000 0.882 26 D CB 0.006 40.648 40.800 -0.264 0.000 0.918 26 D HN 0.413 nan 8.370 nan 0.000 0.503 27 W N -0.025 121.159 121.300 -0.193 0.000 2.850 27 W HA 0.263 4.923 4.660 0.000 0.000 0.260 27 W C 2.233 178.656 176.519 -0.160 0.000 1.129 27 W CA -0.254 56.957 57.345 -0.223 0.000 1.587 27 W CB -0.541 28.613 29.460 -0.509 0.000 1.041 27 W HN -0.168 nan 8.180 nan 0.000 0.614 28 L N 0.369 121.599 121.223 0.011 0.000 2.141 28 L HA -0.111 4.229 4.340 0.000 0.000 0.209 28 L C 1.559 178.488 176.870 0.097 0.000 1.094 28 L CA 1.102 55.987 54.840 0.074 0.000 0.763 28 L CB -0.646 41.408 42.059 -0.008 0.000 0.908 28 L HN -0.010 nan 8.230 nan 0.000 0.437 29 L N -0.024 121.215 121.223 0.027 0.000 2.700 29 L HA 0.154 4.494 4.340 0.000 0.000 0.234 29 L C 0.401 177.275 176.870 0.007 0.000 1.156 29 L CA -0.600 54.255 54.840 0.025 0.000 0.946 29 L CB 0.109 42.167 42.059 -0.002 0.000 1.216 29 L HN 0.134 nan 8.230 nan 0.000 0.493 30 L N 0.591 121.815 121.223 0.001 0.000 2.525 30 L HA -0.069 4.271 4.340 0.000 0.000 0.278 30 L C 1.099 177.974 176.870 0.008 0.000 1.218 30 L CA 0.996 55.821 54.840 -0.025 0.000 0.878 30 L CB 0.563 42.599 42.059 -0.038 0.000 1.127 30 L HN 0.116 nan 8.230 nan 0.000 0.492 31 E N 1.199 121.394 120.200 -0.007 0.000 2.490 31 E HA 0.092 4.442 4.350 0.000 0.000 0.209 31 E C -0.251 176.353 176.600 0.007 0.000 0.971 31 E CA -0.017 56.386 56.400 0.004 0.000 0.988 31 E CB 0.469 30.169 29.700 0.001 0.000 1.029 31 E HN 0.894 nan 8.360 nan 0.000 0.496 32 D N -1.112 119.288 120.400 -0.000 0.000 2.506 32 D HA 0.229 4.869 4.640 0.000 0.000 0.272 32 D C -0.605 175.705 176.300 0.016 0.000 1.214 32 D CA -0.319 53.689 54.000 0.012 0.000 1.067 32 D CB 1.351 42.155 40.800 0.006 0.000 1.117 32 D HN -0.117 nan 8.370 nan 0.000 0.578 33 S N -0.078 115.636 115.700 0.023 0.000 2.687 33 S HA 0.210 4.681 4.470 0.000 0.000 0.283 33 S C 1.020 175.603 174.600 -0.029 0.000 1.170 33 S CA -0.616 57.588 58.200 0.007 0.000 1.008 33 S CB 1.013 64.224 63.200 0.018 0.000 1.026 33 S HN 0.510 nan 8.310 nan 0.000 0.541 34 M N 2.607 122.185 119.600 -0.036 0.000 2.144 34 M HA -0.089 4.391 4.480 0.000 0.000 0.260 34 M C 1.926 178.050 176.300 -0.293 0.000 1.067 34 M CA 2.082 57.330 55.300 -0.086 0.000 1.095 34 M CB -1.316 31.212 32.600 -0.121 0.000 1.365 34 M HN 0.800 nan 8.290 nan 0.000 0.406 35 T N 0.518 114.880 114.554 -0.320 0.000 2.674 35 T HA -0.147 4.203 4.350 0.000 0.000 0.265 35 T C 1.814 176.410 174.700 -0.173 0.000 1.039 35 T CA 1.495 63.389 62.100 -0.344 0.000 1.150 35 T CB -0.173 68.443 68.868 -0.420 0.000 0.864 35 T HN 0.298 nan 8.240 nan 0.000 0.427 36 K N 1.399 121.706 120.400 -0.154 0.000 2.032 36 K HA -0.027 4.293 4.320 0.000 0.000 0.209 36 K C 2.368 178.986 176.600 0.031 0.000 1.048 36 K CA 1.254 57.499 56.287 -0.070 0.000 0.927 36 K CB -0.434 32.038 32.500 -0.047 0.000 0.712 36 K HN 0.311 nan 8.250 nan 0.000 0.441 37 R N -0.361 120.180 120.500 0.069 0.000 2.115 37 R HA -0.024 4.316 4.340 0.000 0.000 0.230 37 R C 2.353 178.869 176.300 0.360 0.000 1.111 37 R CA 0.740 56.919 56.100 0.131 0.000 0.976 37 R CB -0.206 30.098 30.300 0.007 0.000 0.870 37 R HN 0.078 nan 8.270 nan 0.000 0.445 38 F N 1.410 121.468 119.950 0.179 0.000 2.102 38 F HA -0.168 4.359 4.527 0.000 0.000 0.298 38 F C 2.127 177.956 175.800 0.049 0.000 1.105 38 F CA 1.300 59.428 58.000 0.214 0.000 1.239 38 F CB -0.641 38.418 39.000 0.099 0.000 0.991 38 F HN 0.036 nan 8.300 nan 0.000 0.474 39 E N -0.347 119.971 120.200 0.196 0.000 2.077 39 E HA -0.237 4.113 4.350 0.000 0.000 0.193 39 E C 1.999 178.644 176.600 0.075 0.000 0.989 39 E CA 1.259 57.704 56.400 0.075 0.000 0.800 39 E CB -0.311 29.402 29.700 0.022 0.000 0.746 39 E HN 0.522 nan 8.360 nan 0.000 0.452 40 Q N 0.146 120.003 119.800 0.094 0.000 2.500 40 Q HA -0.120 4.220 4.340 0.000 0.000 0.213 40 Q C 1.468 177.525 176.000 0.095 0.000 0.974 40 Q CA 0.524 56.370 55.803 0.072 0.000 0.918 40 Q CB 0.178 28.945 28.738 0.049 0.000 0.980 40 Q HN 0.244 nan 8.270 nan 0.000 0.505 41 Q N -0.587 119.301 119.800 0.145 0.000 2.425 41 Q HA 0.095 4.435 4.340 0.000 0.000 0.204 41 Q C 0.705 176.770 176.000 0.109 0.000 0.933 41 Q CA 0.728 56.637 55.803 0.176 0.000 0.939 41 Q CB 0.858 29.787 28.738 0.317 0.000 1.044 41 Q HN 0.451 nan 8.270 nan 0.000 0.513 42 G N 1.996 110.835 108.800 0.065 0.000 2.520 42 G HA2 -0.161 3.799 3.960 0.000 0.000 0.264 42 G HA3 -0.161 3.799 3.960 0.000 0.000 0.264 42 G C -0.481 174.419 174.900 -0.001 0.000 1.140 42 G CA -0.196 44.924 45.100 0.033 0.000 1.012 42 G HN 0.087 nan 8.290 nan 0.000 0.511 43 K N -0.244 120.137 120.400 -0.032 0.000 2.551 43 K HA 0.607 4.927 4.320 0.000 0.000 0.269 43 K C -0.530 176.023 176.600 -0.079 0.000 0.949 43 K CA -0.842 55.389 56.287 -0.093 0.000 0.849 43 K CB 1.200 33.557 32.500 -0.239 0.000 1.411 43 K HN 0.095 nan 8.250 nan 0.000 0.432 44 T N 1.334 115.838 114.554 -0.083 0.000 2.794 44 T HA 0.262 4.612 4.350 0.000 0.000 0.296 44 T C 0.038 174.690 174.700 -0.081 0.000 0.949 44 T CA -0.387 61.675 62.100 -0.062 0.000 1.101 44 T CB 0.600 69.438 68.868 -0.049 0.000 0.905 44 T HN 0.201 nan 8.240 nan 0.000 0.516 45 V N 4.482 124.364 119.914 -0.053 0.000 2.481 45 V HA 0.642 4.762 4.120 0.000 0.000 0.286 45 V C 0.122 176.195 176.094 -0.036 0.000 1.042 45 V CA -0.577 61.702 62.300 -0.034 0.000 0.928 45 V CB 1.493 33.312 31.823 -0.007 0.000 0.986 45 V HN 1.090 nan 8.190 nan 0.000 0.462 46 S N 3.342 119.026 115.700 -0.027 0.000 2.546 46 S HA 0.788 5.258 4.470 0.000 0.000 0.274 46 S C -1.083 173.511 174.600 -0.011 0.000 1.121 46 S CA -0.798 57.389 58.200 -0.021 0.000 0.887 46 S CB 1.881 65.068 63.200 -0.022 0.000 1.094 46 S HN 0.358 nan 8.310 nan 0.000 0.474 47 V N 1.669 121.578 119.914 -0.009 0.000 2.581 47 V HA 0.657 4.777 4.120 0.000 0.000 0.303 47 V C -0.387 175.703 176.094 -0.007 0.000 1.041 47 V CA -0.337 61.959 62.300 -0.006 0.000 0.907 47 V CB 2.150 33.971 31.823 -0.003 0.000 0.994 47 V HN 1.082 nan 8.190 nan 0.000 0.442 48 T N 5.712 120.256 114.554 -0.017 0.000 2.788 48 T HA 0.363 4.713 4.350 0.000 0.000 0.296 48 T C -0.216 174.468 174.700 -0.026 0.000 1.009 48 T CA -0.346 61.741 62.100 -0.021 0.000 0.949 48 T CB 0.932 69.778 68.868 -0.037 0.000 0.946 48 T HN 0.527 nan 8.240 nan 0.000 0.453 49 M N 4.956 124.550 119.600 -0.009 0.000 2.227 49 M HA 0.240 4.720 4.480 0.000 0.000 0.349 49 M C 0.281 176.573 176.300 -0.014 0.000 1.443 49 M CA -0.633 54.663 55.300 -0.007 0.000 1.110 49 M CB -0.254 32.351 32.600 0.008 0.000 1.773 49 M HN 0.491 nan 8.290 nan 0.000 0.463 50 I N 3.191 123.745 120.570 -0.028 0.000 3.081 50 I HA 0.227 4.397 4.170 0.000 0.000 0.274 50 I C 0.560 176.663 176.117 -0.024 0.000 1.178 50 I CA 0.700 61.989 61.300 -0.018 0.000 1.460 50 I CB -0.459 37.523 38.000 -0.029 0.000 1.137 50 I HN 0.731 nan 8.210 nan 0.000 0.443 51 R N 0.963 121.433 120.500 -0.050 0.000 2.764 51 R HA 0.268 4.609 4.340 0.000 0.000 0.250 51 R C -1.571 174.634 176.300 -0.159 0.000 1.122 51 R CA -0.259 55.788 56.100 -0.088 0.000 1.022 51 R CB 1.621 31.867 30.300 -0.090 0.000 1.266 51 R HN 0.004 nan 8.270 nan 0.000 0.454 52 E N 1.951 122.027 120.200 -0.208 0.000 2.278 52 E HA 0.604 4.954 4.350 0.000 0.000 0.272 52 E C -1.071 175.139 176.600 -0.650 0.000 0.890 52 E CA -0.654 55.502 56.400 -0.407 0.000 0.770 52 E CB 2.316 31.968 29.700 -0.080 0.000 1.212 52 E HN 0.887 nan 8.360 nan 0.000 0.415 53 G N 1.984 109.941 108.800 -1.404 0.000 2.321 53 G HA2 0.184 4.144 3.960 0.000 0.000 0.298 53 G HA3 0.184 4.144 3.960 0.000 0.000 0.298 53 G C -1.609 172.719 174.900 -0.953 0.000 1.385 53 G CA -1.033 43.344 45.100 -1.204 0.000 0.856 53 G HN 0.343 nan 8.290 nan 0.000 0.584 54 F N 0.590 120.433 119.950 -0.179 0.000 2.427 54 F HA 0.519 5.046 4.527 0.000 0.000 0.352 54 F C 1.151 176.957 175.800 0.010 0.000 1.100 54 F CA -0.173 57.870 58.000 0.071 0.000 1.191 54 F CB 1.644 40.771 39.000 0.213 0.000 1.128 54 F HN 0.430 nan 8.300 nan 0.000 0.533 55 V N 0.342 120.416 119.914 0.266 0.000 3.102 55 V HA 0.570 4.691 4.120 0.000 0.000 0.312 55 V C -0.590 175.629 176.094 0.208 0.000 1.135 55 V CA -1.111 61.279 62.300 0.149 0.000 1.022 55 V CB 1.819 33.666 31.823 0.039 0.000 1.056 55 V HN 0.712 nan 8.190 nan 0.000 0.436 56 E N 0.614 120.890 120.200 0.127 0.000 2.322 56 E HA 0.281 4.631 4.350 0.000 0.000 0.257 56 E C 0.567 177.203 176.600 0.060 0.000 1.155 56 E CA -0.462 56.016 56.400 0.130 0.000 0.936 56 E CB 1.008 30.755 29.700 0.077 0.000 1.130 56 E HN 0.749 nan 8.360 nan 0.000 0.465 57 Q N 0.583 120.420 119.800 0.061 0.000 2.226 57 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 57 Q C 1.223 177.180 176.000 -0.072 0.000 0.975 57 Q CA 1.400 57.167 55.803 -0.060 0.000 0.866 57 Q CB -0.260 28.495 28.738 0.028 0.000 0.915 57 Q HN 0.425 nan 8.270 nan 0.000 0.440 58 N N 0.378 119.062 118.700 -0.026 0.000 2.521 58 N HA -0.105 4.635 4.740 0.000 0.000 0.188 58 N C 0.807 176.294 175.510 -0.038 0.000 1.146 58 N CA 0.613 53.648 53.050 -0.026 0.000 0.893 58 N CB 0.047 38.530 38.487 -0.007 0.000 0.975 58 N HN 0.286 nan 8.380 nan 0.000 0.451 59 E N 0.035 120.202 120.200 -0.053 0.000 2.472 59 E HA 0.148 4.498 4.350 0.000 0.000 0.196 59 E C 0.285 176.832 176.600 -0.089 0.000 1.033 59 E CA 0.214 56.580 56.400 -0.057 0.000 0.886 59 E CB 0.301 29.975 29.700 -0.042 0.000 0.944 59 E HN 0.619 nan 8.360 nan 0.000 0.492 60 I N -2.621 117.865 120.570 -0.141 0.000 2.931 60 I HA 0.280 4.450 4.170 0.000 0.000 0.322 60 I C -2.313 173.715 176.117 -0.149 0.000 1.446 60 I CA -1.707 59.489 61.300 -0.173 0.000 0.825 60 I CB 1.296 39.106 38.000 -0.316 0.000 2.195 60 I HN -0.260 nan 8.210 nan 0.000 0.608 61 P HA -0.067 nan 4.420 nan 0.000 0.218 61 P C 0.976 178.256 177.300 -0.034 0.000 1.152 61 P CA 1.473 64.541 63.100 -0.054 0.000 0.826 61 P CB 0.470 32.152 31.700 -0.030 0.000 0.790 62 E N 0.286 120.474 120.200 -0.020 0.000 2.106 62 E HA -0.173 4.178 4.350 0.000 0.000 0.192 62 E C 2.079 178.669 176.600 -0.017 0.000 0.984 62 E CA 1.085 57.487 56.400 0.004 0.000 0.806 62 E CB -0.513 29.209 29.700 0.036 0.000 0.750 62 E HN 0.249 nan 8.360 nan 0.000 0.458 63 E N 0.452 120.624 120.200 -0.046 0.000 2.028 63 E HA -0.097 4.253 4.350 0.000 0.000 0.190 63 E C 1.786 178.363 176.600 -0.038 0.000 0.984 63 E CA 0.266 56.636 56.400 -0.050 0.000 0.800 63 E CB -0.314 29.336 29.700 -0.084 0.000 0.758 63 E HN 0.074 nan 8.360 nan 0.000 0.448 64 L N 1.307 122.479 121.223 -0.085 0.000 2.113 64 L HA -0.208 4.132 4.340 0.000 0.000 0.221 64 L C -1.070 175.809 176.870 0.015 0.000 1.084 64 L CA 2.185 56.991 54.840 -0.056 0.000 0.787 64 L CB -1.161 40.852 42.059 -0.076 0.000 0.893 64 L HN 0.229 nan 8.230 nan 0.000 0.440 65 P HA -0.093 nan 4.420 nan 0.000 0.237 65 P C 1.290 178.617 177.300 0.046 0.000 1.178 65 P CA 1.160 64.278 63.100 0.029 0.000 0.766 65 P CB 0.006 31.716 31.700 0.018 0.000 0.876 66 L N -2.004 119.256 121.223 0.063 0.000 2.728 66 L HA 0.231 4.572 4.340 0.000 0.000 0.238 66 L C 0.278 177.214 176.870 0.109 0.000 1.143 66 L CA -0.051 54.850 54.840 0.101 0.000 0.937 66 L CB -0.069 42.078 42.059 0.146 0.000 1.225 66 L HN -0.110 nan 8.230 nan 0.000 0.507 67 L N -1.414 119.872 121.223 0.105 0.000 2.303 67 L HA 0.637 4.977 4.340 0.000 0.000 0.256 67 L C -2.396 174.555 176.870 0.135 0.000 1.034 67 L CA -1.785 53.136 54.840 0.135 0.000 0.832 67 L CB 0.630 42.812 42.059 0.204 0.000 1.403 67 L HN -0.288 nan 8.230 nan 0.000 0.419 68 P HA 0.203 nan 4.420 nan 0.000 0.272 68 P C -1.307 176.076 177.300 0.137 0.000 1.230 68 P CA -0.459 62.695 63.100 0.089 0.000 0.788 68 P CB 0.359 32.084 31.700 0.042 0.000 0.949 69 K N 2.822 123.284 120.400 0.104 0.000 2.264 69 K HA 0.325 4.645 4.320 0.000 0.000 0.277 69 K C -0.003 176.648 176.600 0.086 0.000 1.067 69 K CA -0.176 56.197 56.287 0.143 0.000 0.900 69 K CB 1.188 33.746 32.500 0.097 0.000 1.124 69 K HN 0.516 nan 8.250 nan 0.000 0.469 70 E N 0.498 120.753 120.200 0.092 0.000 2.431 70 E HA 0.186 4.537 4.350 0.000 0.000 0.268 70 E C 0.399 177.000 176.600 0.002 0.000 0.953 70 E CA -0.750 55.607 56.400 -0.070 0.000 0.810 70 E CB 1.172 30.691 29.700 -0.302 0.000 1.369 70 E HN 0.410 nan 8.360 nan 0.000 0.440 71 S N -0.017 115.645 115.700 -0.063 0.000 2.387 71 S HA 0.046 4.517 4.470 0.000 0.000 0.226 71 S C 0.763 175.386 174.600 0.038 0.000 1.026 71 S CA 0.649 58.844 58.200 -0.008 0.000 0.972 71 S CB -0.016 63.153 63.200 -0.053 0.000 0.814 71 S HN 0.276 nan 8.310 nan 0.000 0.477 72 R N -0.417 120.043 120.500 -0.066 0.000 2.764 72 R HA 0.576 4.916 4.340 0.000 0.000 0.270 72 R C -2.062 174.246 176.300 0.013 0.000 1.014 72 R CA -0.593 55.565 56.100 0.096 0.000 0.904 72 R CB 1.208 31.472 30.300 -0.060 0.000 1.236 72 R HN 0.252 nan 8.270 nan 0.000 0.466 73 Y N -0.600 119.865 120.300 0.276 0.000 2.504 73 Y HA 0.315 4.866 4.550 0.000 0.000 0.344 73 Y C -0.401 175.752 175.900 0.422 0.000 1.023 73 Y CA -0.974 57.318 58.100 0.320 0.000 1.020 73 Y CB 1.759 40.315 38.460 0.160 0.000 1.282 73 Y HN 0.486 nan 8.280 nan 0.000 0.454 74 W N 6.066 127.558 121.300 0.320 0.000 2.345 74 W HA 0.477 5.137 4.660 0.000 0.000 0.308 74 W C -1.550 175.000 176.519 0.052 0.000 1.273 74 W CA -0.566 56.781 57.345 0.002 0.000 1.243 74 W CB 1.002 30.386 29.460 -0.127 0.000 1.260 74 W HN 0.566 nan 8.180 nan 0.000 0.509 75 L N 7.595 128.485 121.223 -0.555 0.000 2.322 75 L HA 0.529 4.869 4.340 0.000 0.000 0.281 75 L C -0.773 175.784 176.870 -0.522 0.000 1.014 75 L CA -0.557 54.065 54.840 -0.363 0.000 0.815 75 L CB 1.526 43.435 42.059 -0.250 0.000 1.247 75 L HN 0.511 nan 8.230 nan 0.000 0.421 76 R N 4.075 124.439 120.500 -0.227 0.000 2.483 76 R HA 0.510 4.850 4.340 0.000 0.000 0.303 76 R C -1.396 174.862 176.300 -0.071 0.000 0.987 76 R CA -0.392 55.624 56.100 -0.141 0.000 0.881 76 R CB 1.259 31.582 30.300 0.039 0.000 1.177 76 R HN 0.799 nan 8.270 nan 0.000 0.451 77 E N 5.247 125.401 120.200 -0.077 0.000 2.199 77 E HA 0.389 4.739 4.350 0.000 0.000 0.265 77 E C -0.753 175.821 176.600 -0.044 0.000 0.882 77 E CA -0.797 55.572 56.400 -0.051 0.000 0.759 77 E CB 1.851 31.519 29.700 -0.053 0.000 1.148 77 E HN 0.534 nan 8.360 nan 0.000 0.412 78 I N -1.125 119.419 120.570 -0.043 0.000 3.434 78 I HA 0.529 4.700 4.170 0.000 0.000 0.317 78 I C -1.794 174.279 176.117 -0.073 0.000 1.230 78 I CA -1.085 60.184 61.300 -0.051 0.000 0.918 78 I CB 1.203 39.189 38.000 -0.023 0.000 1.337 78 I HN 0.369 nan 8.210 nan 0.000 0.482 79 L N 1.896 123.074 121.223 -0.076 0.000 2.386 79 L HA 0.666 5.006 4.340 0.000 0.000 0.271 79 L C -1.341 175.528 176.870 -0.002 0.000 0.993 79 L CA -0.808 53.993 54.840 -0.064 0.000 0.819 79 L CB 1.911 43.888 42.059 -0.137 0.000 1.294 79 L HN 0.528 nan 8.230 nan 0.000 0.414 80 L N 1.973 123.236 121.223 0.065 0.000 2.287 80 L HA 0.545 4.886 4.340 0.000 0.000 0.287 80 L C -0.277 176.699 176.870 0.176 0.000 1.022 80 L CA 0.376 55.281 54.840 0.108 0.000 0.814 80 L CB 1.652 43.777 42.059 0.109 0.000 1.217 80 L HN 0.548 nan 8.230 nan 0.000 0.420 81 S N 3.079 118.821 115.700 0.071 0.000 2.578 81 S HA 0.901 5.371 4.470 0.000 0.000 0.301 81 S C -0.614 173.887 174.600 -0.165 0.000 1.091 81 S CA -0.499 57.684 58.200 -0.029 0.000 1.032 81 S CB 1.755 64.934 63.200 -0.035 0.000 1.064 81 S HN 0.796 nan 8.310 nan 0.000 0.508 82 A N 1.893 124.435 122.820 -0.464 0.000 2.340 82 A HA 0.640 4.961 4.320 0.000 0.000 0.297 82 A C -0.643 176.684 177.584 -0.428 0.000 1.195 82 A CA -0.627 51.007 52.037 -0.672 0.000 0.769 82 A CB 0.011 17.971 19.000 -1.734 0.000 1.163 82 A HN 0.770 nan 8.150 nan 0.000 0.472 83 D N 1.849 122.109 120.400 -0.234 0.000 2.723 83 D HA -0.183 4.457 4.640 0.000 0.000 0.236 83 D C 1.226 177.475 176.300 -0.085 0.000 1.138 83 D CA 2.835 56.759 54.000 -0.127 0.000 0.676 83 D CB -1.239 39.499 40.800 -0.105 0.000 1.069 83 D HN 1.978 nan 8.370 nan 0.000 0.430 84 G N -0.126 108.625 108.800 -0.080 0.000 2.184 84 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 84 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 84 G C 0.137 175.025 174.900 -0.020 0.000 0.975 84 G CA 0.581 45.657 45.100 -0.039 0.000 0.642 84 G HN 0.621 nan 8.290 nan 0.000 0.536 85 E N 1.797 121.971 120.200 -0.044 0.000 2.134 85 E HA 0.471 4.821 4.350 0.000 0.000 0.278 85 E C -2.285 174.363 176.600 0.079 0.000 0.959 85 E CA -2.519 53.906 56.400 0.041 0.000 0.783 85 E CB 1.645 31.407 29.700 0.104 0.000 1.095 85 E HN 0.178 nan 8.360 nan 0.000 0.399 86 P HA -0.061 nan 4.420 nan 0.000 0.271 86 P C -0.537 176.981 177.300 0.363 0.000 1.233 86 P CA 0.112 63.318 63.100 0.176 0.000 0.764 86 P CB 0.463 32.235 31.700 0.121 0.000 0.825 87 W N 3.955 125.299 121.300 0.075 0.000 2.866 87 W HA 0.362 5.022 4.660 0.000 0.000 0.258 87 W C 0.541 177.173 176.519 0.188 0.000 1.183 87 W CA 0.336 57.717 57.345 0.060 0.000 1.451 87 W CB 0.117 29.486 29.460 -0.150 0.000 0.959 87 W HN 0.209 nan 8.180 nan 0.000 0.622 88 L N -0.058 121.434 121.223 0.448 0.000 2.466 88 L HA 0.804 5.144 4.340 0.000 0.000 0.258 88 L C -1.226 175.708 176.870 0.108 0.000 0.973 88 L CA -0.948 54.051 54.840 0.264 0.000 0.826 88 L CB 1.661 43.928 42.059 0.348 0.000 1.372 88 L HN -0.226 nan 8.230 nan 0.000 0.409 89 A N 2.337 125.167 122.820 0.017 0.000 2.304 89 A HA 0.829 5.149 4.320 0.000 0.000 0.323 89 A C -0.188 177.369 177.584 -0.044 0.000 1.195 89 A CA 0.045 52.072 52.037 -0.017 0.000 0.826 89 A CB 1.202 20.201 19.000 -0.003 0.000 1.184 89 A HN 0.922 nan 8.150 nan 0.000 0.496 90 G N 1.017 109.795 108.800 -0.037 0.000 2.495 90 G HA2 0.600 4.560 3.960 0.000 0.000 0.318 90 G HA3 0.600 4.560 3.960 0.000 0.000 0.318 90 G C -0.714 174.172 174.900 -0.022 0.000 1.257 90 G CA -0.656 44.422 45.100 -0.037 0.000 0.962 90 G HN 0.832 nan 8.290 nan 0.000 0.483 91 R N 1.200 121.691 120.500 -0.015 0.000 2.483 91 R HA 0.562 4.902 4.340 0.000 0.000 0.303 91 R C -1.273 175.024 176.300 -0.006 0.000 0.987 91 R CA -0.409 55.683 56.100 -0.013 0.000 0.881 91 R CB 1.615 31.910 30.300 -0.008 0.000 1.177 91 R HN 0.474 nan 8.270 nan 0.000 0.451 92 T N 3.436 117.993 114.554 0.004 0.000 2.824 92 T HA 0.407 4.757 4.350 0.000 0.000 0.282 92 T C -0.921 173.806 174.700 0.046 0.000 0.993 92 T CA -0.507 61.612 62.100 0.031 0.000 0.967 92 T CB 1.803 70.710 68.868 0.064 0.000 0.960 92 T HN 0.257 nan 8.240 nan 0.000 0.441 93 V N 3.689 123.641 119.914 0.063 0.000 2.407 93 V HA 0.469 4.589 4.120 0.000 0.000 0.291 93 V C -0.443 175.760 176.094 0.182 0.000 1.018 93 V CA -0.798 61.567 62.300 0.108 0.000 0.842 93 V CB 1.741 33.600 31.823 0.060 0.000 0.996 93 V HN 0.736 nan 8.190 nan 0.000 0.426 94 V N 7.137 127.209 119.914 0.263 0.000 2.334 94 V HA 0.379 4.499 4.120 0.000 0.000 0.281 94 V C -2.356 173.901 176.094 0.272 0.000 1.016 94 V CA -2.127 60.320 62.300 0.246 0.000 0.832 94 V CB 1.611 33.576 31.823 0.236 0.000 0.999 94 V HN 0.678 nan 8.190 nan 0.000 0.439 95 P HA 0.049 nan 4.420 nan 0.000 0.268 95 P C 1.253 178.532 177.300 -0.036 0.000 1.208 95 P CA -0.010 63.031 63.100 -0.099 0.000 0.777 95 P CB 0.672 32.313 31.700 -0.098 0.000 0.875 96 V N 1.047 120.894 119.914 -0.112 0.000 2.380 96 V HA -0.295 3.825 4.120 0.000 0.000 0.251 96 V C 2.228 178.304 176.094 -0.029 0.000 1.063 96 V CA 2.413 64.709 62.300 -0.006 0.000 1.055 96 V CB -2.240 29.502 31.823 -0.135 0.000 0.657 96 V HN 0.681 nan 8.190 nan 0.000 0.455 97 S N 0.981 116.636 115.700 -0.076 0.000 2.374 97 S HA -0.307 4.163 4.470 0.000 0.000 0.227 97 S C 1.871 176.446 174.600 -0.040 0.000 1.037 97 S CA 2.280 60.445 58.200 -0.058 0.000 1.024 97 S CB -1.451 61.712 63.200 -0.063 0.000 0.861 97 S HN 0.622 nan 8.310 nan 0.000 0.456 98 T N 2.560 117.095 114.554 -0.031 0.000 2.962 98 T HA 0.191 4.541 4.350 0.000 0.000 0.270 98 T C 1.356 176.025 174.700 -0.052 0.000 1.088 98 T CA 0.944 63.018 62.100 -0.042 0.000 1.127 98 T CB -0.468 68.380 68.868 -0.034 0.000 0.883 98 T HN 0.365 nan 8.240 nan 0.000 0.493 99 L N 2.247 123.458 121.223 -0.021 0.000 2.675 99 L HA 0.131 4.471 4.340 0.000 0.000 0.239 99 L C 1.124 177.977 176.870 -0.029 0.000 1.151 99 L CA -0.349 54.475 54.840 -0.026 0.000 0.905 99 L CB -0.675 41.394 42.059 0.018 0.000 1.057 99 L HN 0.224 nan 8.230 nan 0.000 0.435 100 S N -0.963 114.716 115.700 -0.035 0.000 2.610 100 S HA 0.676 5.147 4.470 0.000 0.000 0.273 100 S C 0.826 175.406 174.600 -0.033 0.000 1.274 100 S CA -0.120 58.062 58.200 -0.031 0.000 1.023 100 S CB 1.825 65.006 63.200 -0.032 0.000 0.962 100 S HN 0.404 nan 8.310 nan 0.000 0.523 101 G N 2.514 111.300 108.800 -0.024 0.000 2.566 101 G HA2 -0.221 3.740 3.960 0.000 0.000 0.280 101 G HA3 -0.221 3.740 3.960 0.000 0.000 0.280 101 G C -1.849 173.046 174.900 -0.008 0.000 1.225 101 G CA -0.014 45.075 45.100 -0.018 0.000 0.966 101 G HN 0.661 nan 8.290 nan 0.000 0.560 102 P HA 0.112 nan 4.420 nan 0.000 0.220 102 P C 1.339 178.685 177.300 0.078 0.000 1.148 102 P CA 1.591 64.718 63.100 0.046 0.000 0.803 102 P CB -0.058 31.677 31.700 0.059 0.000 0.782 103 E N -0.760 119.423 120.200 -0.028 0.000 2.472 103 E HA -0.096 4.254 4.350 0.000 0.000 0.200 103 E C 1.600 178.172 176.600 -0.047 0.000 1.046 103 E CA 0.181 56.501 56.400 -0.133 0.000 0.871 103 E CB -1.089 28.473 29.700 -0.231 0.000 0.806 103 E HN 0.144 nan 8.360 nan 0.000 0.533 104 L N 0.266 121.481 121.223 -0.013 0.000 2.187 104 L HA -0.146 4.194 4.340 0.000 0.000 0.213 104 L C 1.930 178.782 176.870 -0.030 0.000 1.100 104 L CA 1.753 56.570 54.840 -0.039 0.000 0.765 104 L CB -0.652 41.386 42.059 -0.034 0.000 0.904 104 L HN 0.122 nan 8.230 nan 0.000 0.437 105 A N -0.386 122.489 122.820 0.092 0.000 2.032 105 A HA -0.217 4.103 4.320 0.000 0.000 0.221 105 A C 2.241 179.913 177.584 0.147 0.000 1.165 105 A CA 1.976 54.087 52.037 0.124 0.000 0.645 105 A CB -0.958 18.173 19.000 0.219 0.000 0.807 105 A HN 0.549 nan 8.150 nan 0.000 0.453 106 L N -1.043 120.308 121.223 0.213 0.000 2.261 106 L HA -0.211 4.129 4.340 0.000 0.000 0.216 106 L C 2.666 179.479 176.870 -0.095 0.000 1.114 106 L CA 1.629 56.548 54.840 0.132 0.000 0.777 106 L CB -0.278 41.799 42.059 0.031 0.000 0.910 106 L HN 0.608 nan 8.230 nan 0.000 0.440 107 Q N 0.429 120.019 119.800 -0.350 0.000 2.319 107 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 107 Q C 0.635 176.332 176.000 -0.504 0.000 0.896 107 Q CA 0.249 55.529 55.803 -0.872 0.000 0.942 107 Q CB 0.479 28.451 28.738 -1.278 0.000 1.083 107 Q HN 0.435 nan 8.270 nan 0.000 0.510 108 K N 0.209 120.475 120.400 -0.223 0.000 2.618 108 K HA 0.230 4.550 4.320 0.000 0.000 0.207 108 K C 0.966 177.536 176.600 -0.051 0.000 1.058 108 K CA -0.146 56.067 56.287 -0.124 0.000 1.086 108 K CB 0.746 33.178 32.500 -0.113 0.000 0.827 108 K HN 0.146 nan 8.250 nan 0.000 0.481 109 L N 0.292 121.510 121.223 -0.008 0.000 2.240 109 L HA -0.018 4.322 4.340 0.000 0.000 0.211 109 L C 1.524 178.415 176.870 0.034 0.000 1.106 109 L CA 0.958 55.808 54.840 0.017 0.000 0.793 109 L CB -0.758 41.336 42.059 0.059 0.000 0.927 109 L HN 0.531 nan 8.230 nan 0.000 0.446 110 G N 0.752 109.586 108.800 0.056 0.000 2.596 110 G HA2 -0.430 3.530 3.960 0.000 0.000 0.304 110 G HA3 -0.430 3.530 3.960 0.000 0.000 0.304 110 G C 0.674 175.605 174.900 0.052 0.000 1.189 110 G CA 0.768 45.901 45.100 0.056 0.000 0.986 110 G HN 0.208 nan 8.290 nan 0.000 0.548 111 K N 1.639 122.060 120.400 0.036 0.000 2.444 111 K HA 0.335 4.655 4.320 0.000 0.000 0.193 111 K C 1.029 177.646 176.600 0.029 0.000 1.024 111 K CA 0.777 57.081 56.287 0.028 0.000 1.077 111 K CB 0.081 32.592 32.500 0.019 0.000 0.833 111 K HN 0.472 nan 8.250 nan 0.000 0.517 112 T N 3.006 117.584 114.554 0.041 0.000 2.856 112 T HA 0.266 4.616 4.350 0.000 0.000 0.292 112 T C -2.550 172.199 174.700 0.083 0.000 0.980 112 T CA -1.660 60.477 62.100 0.060 0.000 1.091 112 T CB 1.227 70.136 68.868 0.068 0.000 0.936 112 T HN -0.118 nan 8.240 nan 0.000 0.503 113 P HA 0.141 nan 4.420 nan 0.000 0.268 113 P C -0.143 177.281 177.300 0.207 0.000 1.205 113 P CA -0.730 62.394 63.100 0.040 0.000 0.771 113 P CB 0.358 31.988 31.700 -0.116 0.000 0.858 114 L N 3.002 124.324 121.223 0.165 0.000 2.482 114 L HA 0.490 4.830 4.340 0.000 0.000 0.273 114 L C 0.623 177.744 176.870 0.419 0.000 1.228 114 L CA 0.927 55.909 54.840 0.237 0.000 0.827 114 L CB -0.320 41.832 42.059 0.154 0.000 1.099 114 L HN 0.558 nan 8.230 nan 0.000 0.494 115 G N 1.729 110.725 108.800 0.326 0.000 3.015 115 G HA2 0.670 4.631 3.960 0.000 0.000 0.281 115 G HA3 0.670 4.631 3.960 0.000 0.000 0.281 115 G C -0.332 174.740 174.900 0.286 0.000 1.386 115 G CA -0.080 45.204 45.100 0.307 0.000 0.959 115 G HN 0.916 nan 8.290 nan 0.000 0.522 116 R N -2.855 117.779 120.500 0.223 0.000 2.170 116 R HA 0.022 4.362 4.340 0.000 0.000 0.153 116 R C 0.533 176.903 176.300 0.116 0.000 0.724 116 R CA 0.069 56.277 56.100 0.179 0.000 1.379 116 R CB -0.380 29.997 30.300 0.127 0.000 1.439 116 R HN 0.567 nan 8.270 nan 0.000 0.456 117 Y N 1.005 121.337 120.300 0.054 0.000 2.467 117 Y HA 0.550 5.100 4.550 0.000 0.000 0.250 117 Y C 0.480 176.345 175.900 -0.059 0.000 1.155 117 Y CA -0.435 57.664 58.100 -0.002 0.000 1.249 117 Y CB 0.718 39.174 38.460 -0.006 0.000 1.146 117 Y HN 0.092 nan 8.280 nan 0.000 0.524 118 L N 0.497 121.398 121.223 -0.536 0.000 3.333 118 L HA 0.385 4.725 4.340 0.000 0.000 0.299 118 L C -1.485 174.632 176.870 -1.256 0.000 1.256 118 L CA 0.018 54.362 54.840 -0.827 0.000 1.037 118 L CB 0.457 42.162 42.059 -0.591 0.000 1.423 118 L HN 0.058 nan 8.230 nan 0.000 0.605 119 F N -2.228 117.617 119.950 -0.176 0.000 2.831 119 F HA 0.502 5.029 4.527 0.000 0.000 0.318 119 F C 0.678 176.428 175.800 -0.083 0.000 1.174 119 F CA -0.138 57.797 58.000 -0.109 0.000 0.918 119 F CB 1.563 40.517 39.000 -0.077 0.000 1.364 119 F HN -0.160 nan 8.300 nan 0.000 0.475 120 T N -4.394 110.239 114.554 0.133 0.000 3.368 120 T HA 0.081 4.431 4.350 0.000 0.000 0.118 120 T C 1.023 175.751 174.700 0.047 0.000 0.788 120 T CA 0.398 62.530 62.100 0.054 0.000 0.733 120 T CB -0.282 68.589 68.868 0.005 0.000 1.236 120 T HN 0.222 nan 8.240 nan 0.000 0.259 121 S N 1.913 117.632 115.700 0.032 0.000 2.693 121 S HA 0.209 4.679 4.470 0.000 0.000 0.243 121 S C 0.652 175.265 174.600 0.022 0.000 0.973 121 S CA 0.512 58.724 58.200 0.020 0.000 0.969 121 S CB -0.674 62.533 63.200 0.012 0.000 0.771 121 S HN 0.643 nan 8.310 nan 0.000 0.542 122 S N 2.384 118.107 115.700 0.038 0.000 2.528 122 S HA 0.300 4.770 4.470 0.000 0.000 0.303 122 S C 0.108 174.713 174.600 0.008 0.000 1.123 122 S CA -0.827 57.383 58.200 0.017 0.000 1.138 122 S CB 0.149 63.367 63.200 0.030 0.000 0.984 122 S HN 0.326 nan 8.310 nan 0.000 0.474 123 T N 4.447 118.998 114.554 -0.006 0.000 2.937 123 T HA 0.224 4.574 4.350 0.000 0.000 0.316 123 T C -0.172 174.517 174.700 -0.018 0.000 1.079 123 T CA -0.165 61.931 62.100 -0.006 0.000 1.131 123 T CB 0.336 69.199 68.868 -0.009 0.000 1.000 123 T HN 0.534 nan 8.240 nan 0.000 0.549 124 L N 2.238 123.456 121.223 -0.007 0.000 2.341 124 L HA 0.701 5.041 4.340 0.000 0.000 0.278 124 L C -0.021 176.840 176.870 -0.015 0.000 1.005 124 L CA -0.056 54.776 54.840 -0.014 0.000 0.818 124 L CB 2.169 44.233 42.059 0.007 0.000 1.259 124 L HN 0.880 nan 8.230 nan 0.000 0.418 125 T N 4.128 118.666 114.554 -0.027 0.000 2.883 125 T HA 0.632 4.982 4.350 0.000 0.000 0.296 125 T C -1.452 173.223 174.700 -0.043 0.000 1.117 125 T CA -0.765 61.320 62.100 -0.025 0.000 1.006 125 T CB 1.307 70.163 68.868 -0.020 0.000 1.191 125 T HN 0.668 nan 8.240 nan 0.000 0.508 126 R N 2.439 122.913 120.500 -0.044 0.000 2.451 126 R HA 0.316 4.657 4.340 0.000 0.000 0.307 126 R C -0.419 175.837 176.300 -0.074 0.000 0.965 126 R CA -0.347 55.704 56.100 -0.081 0.000 0.865 126 R CB 1.389 31.649 30.300 -0.066 0.000 1.174 126 R HN 0.782 nan 8.270 nan 0.000 0.455 127 D N 3.408 123.731 120.400 -0.129 0.000 2.103 127 D HA 0.013 4.653 4.640 0.000 0.000 0.199 127 D C 0.506 176.864 176.300 0.096 0.000 0.978 127 D CA 1.793 55.782 54.000 -0.018 0.000 0.829 127 D CB 0.064 40.882 40.800 0.029 0.000 0.981 127 D HN 0.505 nan 8.370 nan 0.000 0.464 128 F N -1.458 118.505 119.950 0.021 0.000 2.817 128 F HA 0.513 5.040 4.527 0.000 0.000 0.317 128 F C -1.814 174.008 175.800 0.036 0.000 1.168 128 F CA -1.686 56.331 58.000 0.028 0.000 0.911 128 F CB 1.084 40.101 39.000 0.028 0.000 1.337 128 F HN -0.259 nan 8.300 nan 0.000 0.464 129 I N 1.915 122.707 120.570 0.369 0.000 2.478 129 I HA 0.469 4.639 4.170 0.000 0.000 0.287 129 I C -1.336 175.016 176.117 0.392 0.000 1.042 129 I CA -0.674 60.793 61.300 0.279 0.000 1.067 129 I CB 1.801 39.896 38.000 0.159 0.000 1.233 129 I HN 0.745 nan 8.210 nan 0.000 0.431 130 E N 8.220 128.674 120.200 0.424 0.000 2.187 130 E HA 0.475 4.825 4.350 0.000 0.000 0.268 130 E C -1.130 175.721 176.600 0.418 0.000 0.896 130 E CA -0.892 55.721 56.400 0.356 0.000 0.766 130 E CB 1.934 31.808 29.700 0.289 0.000 1.142 130 E HN 0.421 nan 8.360 nan 0.000 0.408 131 I N 2.418 123.203 120.570 0.358 0.000 2.575 131 I HA 0.341 4.511 4.170 0.000 0.000 0.285 131 I C 0.733 177.048 176.117 0.330 0.000 1.085 131 I CA 0.034 61.554 61.300 0.368 0.000 1.403 131 I CB 0.754 38.929 38.000 0.293 0.000 1.409 131 I HN 0.779 nan 8.210 nan 0.000 0.557 132 G N 5.680 114.633 108.800 0.256 0.000 2.524 132 G HA2 0.721 4.681 3.960 0.000 0.000 0.310 132 G HA3 0.721 4.681 3.960 0.000 0.000 0.310 132 G C -0.914 173.963 174.900 -0.039 0.000 1.279 132 G CA -0.652 44.340 45.100 -0.180 0.000 0.974 132 G HN 0.597 nan 8.290 nan 0.000 0.484 133 R N -0.008 120.366 120.500 -0.210 0.000 2.739 133 R HA 0.609 4.949 4.340 0.000 0.000 0.271 133 R C -2.293 173.847 176.300 -0.267 0.000 1.010 133 R CA -0.680 55.237 56.100 -0.305 0.000 0.897 133 R CB 2.633 32.591 30.300 -0.570 0.000 1.236 133 R HN 0.648 nan 8.270 nan 0.000 0.466 134 D N 0.695 120.938 120.400 -0.261 0.000 2.205 134 D HA 0.287 4.927 4.640 0.000 0.000 0.168 134 D C -1.289 174.912 176.300 -0.166 0.000 1.167 134 D CA 0.647 54.538 54.000 -0.183 0.000 0.834 134 D CB 1.342 42.062 40.800 -0.135 0.000 2.599 134 D HN 0.858 nan 8.370 nan 0.000 0.497 135 A N 2.849 125.579 122.820 -0.151 0.000 2.791 135 A HA 0.229 4.549 4.320 0.000 0.000 0.292 135 A C 1.751 179.250 177.584 -0.141 0.000 1.487 135 A CA 1.872 53.835 52.037 -0.124 0.000 0.760 135 A CB -2.152 16.793 19.000 -0.092 0.000 1.031 135 A HN 2.195 nan 8.150 nan 0.000 0.503 136 G N -2.757 105.920 108.800 -0.204 0.000 2.212 136 G HA2 -0.253 3.707 3.960 0.000 0.000 0.266 136 G HA3 -0.253 3.707 3.960 0.000 0.000 0.266 136 G C 0.249 175.008 174.900 -0.236 0.000 0.978 136 G CA 0.659 45.632 45.100 -0.212 0.000 0.632 136 G HN 1.473 nan 8.290 nan 0.000 0.537 137 L N -0.394 120.707 121.223 -0.204 0.000 2.350 137 L HA 0.627 4.967 4.340 0.000 0.000 0.275 137 L C 0.357 177.146 176.870 -0.135 0.000 1.099 137 L CA -0.898 53.931 54.840 -0.019 0.000 0.808 137 L CB 0.604 42.672 42.059 0.014 0.000 1.149 137 L HN 0.232 nan 8.230 nan 0.000 0.442 138 W N 1.407 122.893 121.300 0.311 0.000 2.627 138 W HA 0.721 5.381 4.660 0.000 0.000 0.339 138 W C 0.392 177.154 176.519 0.405 0.000 1.058 138 W CA -0.303 57.184 57.345 0.237 0.000 1.223 138 W CB 1.905 31.422 29.460 0.095 0.000 1.389 138 W HN 0.529 nan 8.180 nan 0.000 0.541 139 G N 0.743 109.925 108.800 0.637 0.000 2.634 139 G HA2 0.819 4.779 3.960 0.000 0.000 0.309 139 G HA3 0.819 4.779 3.960 0.000 0.000 0.309 139 G C -1.591 173.638 174.900 0.547 0.000 1.299 139 G CA -1.211 44.209 45.100 0.533 0.000 0.798 139 G HN 0.614 nan 8.290 nan 0.000 0.490 140 R N -1.406 119.384 120.500 0.483 0.000 2.712 140 R HA 0.776 5.116 4.340 0.000 0.000 0.272 140 R C -1.433 175.061 176.300 0.323 0.000 1.032 140 R CA -1.067 55.327 56.100 0.490 0.000 0.874 140 R CB 1.651 32.200 30.300 0.415 0.000 1.256 140 R HN 0.673 nan 8.270 nan 0.000 0.468 141 R N 0.669 121.278 120.500 0.182 0.000 2.807 141 R HA 0.625 4.966 4.340 0.000 0.000 0.276 141 R C -1.590 174.727 176.300 0.028 0.000 0.979 141 R CA -0.653 55.410 56.100 -0.062 0.000 0.928 141 R CB 2.690 32.703 30.300 -0.478 0.000 1.191 141 R HN 0.671 nan 8.270 nan 0.000 0.471 142 S N 1.246 116.890 115.700 -0.093 0.000 2.563 142 S HA 0.348 4.818 4.470 0.000 0.000 0.279 142 S C -1.743 172.626 174.600 -0.384 0.000 1.155 142 S CA -0.717 57.312 58.200 -0.286 0.000 0.928 142 S CB 1.177 64.293 63.200 -0.139 0.000 1.107 142 S HN 0.599 nan 8.310 nan 0.000 0.462 143 R N 3.979 124.032 120.500 -0.746 0.000 2.294 143 R HA 0.720 5.060 4.340 0.000 0.000 0.319 143 R C -1.193 174.918 176.300 -0.315 0.000 0.984 143 R CA -0.411 55.427 56.100 -0.438 0.000 0.861 143 R CB 0.517 30.580 30.300 -0.395 0.000 1.104 143 R HN 0.600 nan 8.270 nan 0.000 0.451 144 L N 3.918 125.040 121.223 -0.169 0.000 2.323 144 L HA 0.637 4.977 4.340 0.000 0.000 0.265 144 L C -0.233 176.587 176.870 -0.084 0.000 1.012 144 L CA -1.160 53.610 54.840 -0.116 0.000 0.820 144 L CB 2.303 44.312 42.059 -0.082 0.000 1.334 144 L HN 0.549 nan 8.230 nan 0.000 0.427 145 R N 2.127 122.584 120.500 -0.072 0.000 2.451 145 R HA 0.531 4.871 4.340 0.000 0.000 0.307 145 R C -1.293 174.960 176.300 -0.079 0.000 0.965 145 R CA -0.625 55.436 56.100 -0.066 0.000 0.865 145 R CB 2.087 32.359 30.300 -0.046 0.000 1.174 145 R HN 0.449 nan 8.270 nan 0.000 0.455 146 L N 2.732 123.886 121.223 -0.115 0.000 2.264 146 L HA 0.194 4.534 4.340 0.000 0.000 0.287 146 L C -0.140 176.652 176.870 -0.130 0.000 1.039 146 L CA 0.078 54.822 54.840 -0.160 0.000 0.829 146 L CB 1.472 43.346 42.059 -0.309 0.000 1.211 146 L HN 0.884 nan 8.230 nan 0.000 0.427 147 S N 3.004 118.652 115.700 -0.087 0.000 3.672 147 S HA -0.194 4.276 4.470 0.000 0.000 0.319 147 S C 1.150 175.718 174.600 -0.052 0.000 1.151 147 S CA 0.906 59.069 58.200 -0.062 0.000 0.911 147 S CB -1.230 61.928 63.200 -0.070 0.000 0.939 147 S HN 1.249 nan 8.310 nan 0.000 0.524 148 G N -0.070 108.701 108.800 -0.048 0.000 2.205 148 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 148 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 148 G C -0.154 174.724 174.900 -0.037 0.000 0.980 148 G CA 0.745 45.824 45.100 -0.035 0.000 0.632 148 G HN 0.671 nan 8.290 nan 0.000 0.533 149 K N 2.138 122.505 120.400 -0.054 0.000 2.201 149 K HA 0.457 4.777 4.320 0.000 0.000 0.278 149 K C -2.248 174.321 176.600 -0.052 0.000 1.027 149 K CA -1.688 54.569 56.287 -0.051 0.000 0.909 149 K CB 2.067 34.529 32.500 -0.064 0.000 1.062 149 K HN 0.169 nan 8.250 nan 0.000 0.465 150 P HA 0.216 nan 4.420 nan 0.000 0.276 150 P C -0.938 176.360 177.300 -0.004 0.000 1.244 150 P CA -0.431 62.659 63.100 -0.017 0.000 0.801 150 P CB 0.731 32.436 31.700 0.009 0.000 1.006 151 L N -0.907 120.314 121.223 -0.005 0.000 2.612 151 L HA 0.568 4.909 4.340 0.000 0.000 0.256 151 L C -1.746 175.123 176.870 -0.002 0.000 0.949 151 L CA -1.104 53.749 54.840 0.021 0.000 0.867 151 L CB 1.621 43.687 42.059 0.013 0.000 1.417 151 L HN 0.183 nan 8.230 nan 0.000 0.414 152 L N 2.806 124.041 121.223 0.020 0.000 2.313 152 L HA 0.610 4.950 4.340 0.000 0.000 0.283 152 L C -1.356 175.505 176.870 -0.014 0.000 1.013 152 L CA -0.748 54.083 54.840 -0.014 0.000 0.816 152 L CB 1.731 43.791 42.059 0.001 0.000 1.236 152 L HN 0.573 nan 8.230 nan 0.000 0.419 153 L N 4.084 125.284 121.223 -0.038 0.000 2.305 153 L HA 0.520 4.860 4.340 0.000 0.000 0.284 153 L C -0.158 176.694 176.870 -0.030 0.000 1.013 153 L CA 0.072 54.899 54.840 -0.021 0.000 0.819 153 L CB 1.983 44.035 42.059 -0.011 0.000 1.227 153 L HN 0.461 nan 8.230 nan 0.000 0.417 154 T N 2.446 116.986 114.554 -0.022 0.000 2.841 154 T HA 0.686 5.036 4.350 0.000 0.000 0.283 154 T C -0.687 174.010 174.700 -0.005 0.000 1.000 154 T CA -0.749 61.344 62.100 -0.011 0.000 0.977 154 T CB 1.553 70.410 68.868 -0.019 0.000 0.979 154 T HN 0.447 nan 8.240 nan 0.000 0.446 155 E N 1.594 121.787 120.200 -0.011 0.000 2.272 155 E HA 0.576 4.926 4.350 0.000 0.000 0.269 155 E C -1.423 175.038 176.600 -0.233 0.000 0.877 155 E CA -0.926 55.379 56.400 -0.158 0.000 0.755 155 E CB 2.444 31.977 29.700 -0.279 0.000 1.192 155 E HN 0.319 nan 8.360 nan 0.000 0.422 156 L N 2.778 123.863 121.223 -0.231 0.000 2.341 156 L HA 0.535 4.875 4.340 0.000 0.000 0.278 156 L C -1.685 175.063 176.870 -0.204 0.000 1.005 156 L CA -0.351 54.414 54.840 -0.124 0.000 0.818 156 L CB 0.578 42.650 42.059 0.022 0.000 1.259 156 L HN 0.439 nan 8.230 nan 0.000 0.418 157 F N 5.645 125.746 119.950 0.251 0.000 2.404 157 F HA 0.413 4.940 4.527 0.000 0.000 0.358 157 F C 0.173 176.139 175.800 0.277 0.000 1.120 157 F CA -0.494 57.663 58.000 0.262 0.000 1.144 157 F CB 0.631 39.754 39.000 0.205 0.000 1.133 157 F HN 0.274 nan 8.300 nan 0.000 0.495 158 L N 6.059 127.453 121.223 0.285 0.000 2.439 158 L HA 0.135 4.475 4.340 0.000 0.000 0.269 158 L C -0.980 175.863 176.870 -0.044 0.000 1.179 158 L CA -1.636 53.267 54.840 0.105 0.000 0.828 158 L CB 0.538 42.670 42.059 0.121 0.000 1.106 158 L HN 0.394 nan 8.230 nan 0.000 0.467 159 P HA -0.237 nan 4.420 nan 0.000 0.218 159 P C 1.027 178.200 177.300 -0.210 0.000 1.146 159 P CA 1.622 64.445 63.100 -0.462 0.000 0.813 159 P CB 0.218 31.686 31.700 -0.386 0.000 0.778 160 A N 0.265 123.011 122.820 -0.124 0.000 2.066 160 A HA 0.008 4.328 4.320 0.000 0.000 0.218 160 A C 1.546 178.861 177.584 -0.448 0.000 1.157 160 A CA 0.734 52.704 52.037 -0.112 0.000 0.670 160 A CB -1.108 17.947 19.000 0.091 0.000 0.804 160 A HN 0.435 nan 8.150 nan 0.000 0.453 161 S N -0.491 114.781 115.700 -0.713 0.000 2.596 161 S HA 0.256 4.726 4.470 0.000 0.000 0.260 161 S C -1.801 172.130 174.600 -1.114 0.000 1.336 161 S CA -0.546 56.714 58.200 -1.568 0.000 0.993 161 S CB 0.180 62.847 63.200 -0.887 0.000 0.923 161 S HN 0.068 nan 8.310 nan 0.000 0.567 162 P HA 0.104 nan 4.420 nan 0.000 0.234 162 P C 0.870 177.677 177.300 -0.822 0.000 1.167 162 P CA 0.348 62.899 63.100 -0.916 0.000 0.763 162 P CB -0.054 31.162 31.700 -0.806 0.000 0.835 163 L N -2.625 118.001 121.223 -0.996 0.000 2.156 163 L HA -0.063 4.277 4.340 0.000 0.000 0.208 163 L C 0.872 177.284 176.870 -0.763 0.000 1.095 163 L CA 1.461 55.705 54.840 -0.994 0.000 0.770 163 L CB -0.860 40.462 42.059 -1.229 0.000 0.914 163 L HN 0.009 nan 8.230 nan 0.000 0.439 164 Y N 0.000 120.125 120.300 -0.292 0.000 2.660 164 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 164 Y CA 0.000 58.004 58.100 -0.160 0.000 1.940 164 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 164 Y HN 0.000 nan 8.280 nan 0.000 0.758