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 3a5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.102 177.584 -0.803 0.000 1.274 1 A CA 0.000 51.435 52.037 -1.004 0.000 0.836 1 A CB 0.000 18.800 19.000 -0.333 0.000 0.831 2 F N 1.077 120.630 119.950 -0.662 0.000 2.427 2 F HA 0.563 5.115 4.527 0.042 0.000 0.352 2 F C -0.225 175.468 175.800 -0.178 0.000 1.100 2 F CA 0.326 58.176 58.000 -0.250 0.000 1.191 2 F CB 1.047 40.046 39.000 -0.000 0.000 1.128 2 F HN 0.317 nan 8.300 nan 0.000 0.533 3 V N 6.535 126.177 119.914 -0.452 0.000 2.419 3 V HA 0.379 4.525 4.120 0.044 0.000 0.287 3 V C 0.456 176.328 176.094 -0.371 0.000 1.017 3 V CA -0.764 61.375 62.300 -0.269 0.000 0.844 3 V CB 1.086 32.766 31.823 -0.238 0.000 1.011 3 V HN 0.996 nan 8.190 nan 0.000 0.429 4 G N 4.344 113.072 108.800 -0.120 0.000 2.484 4 G HA2 0.368 4.354 3.960 0.044 0.000 0.235 4 G HA3 0.368 4.354 3.960 0.044 0.000 0.235 4 G C -0.640 174.169 174.900 -0.153 0.000 1.282 4 G CA -0.126 44.919 45.100 -0.091 0.000 0.857 4 G HN 0.465 nan 8.290 nan 0.000 0.571 5 L N 1.148 122.272 121.223 -0.164 0.000 2.325 5 L HA 0.371 4.737 4.340 0.044 0.000 0.279 5 L C 1.198 178.020 176.870 -0.081 0.000 1.054 5 L CA -0.180 54.578 54.840 -0.138 0.000 0.804 5 L CB 1.616 43.577 42.059 -0.163 0.000 1.200 5 L HN 0.723 nan 8.230 nan 0.000 0.436 6 S N 0.353 116.015 115.700 -0.064 0.000 2.596 6 S HA 0.061 4.557 4.470 0.044 0.000 0.260 6 S C 0.697 175.276 174.600 -0.035 0.000 1.336 6 S CA -0.451 57.724 58.200 -0.042 0.000 0.993 6 S CB 0.492 63.670 63.200 -0.036 0.000 0.923 6 S HN 0.619 nan 8.310 nan 0.000 0.567 7 D N 1.386 121.772 120.400 -0.023 0.000 2.104 7 D HA -0.125 4.541 4.640 0.044 0.000 0.194 7 D C 2.374 178.666 176.300 -0.013 0.000 0.994 7 D CA 2.020 56.011 54.000 -0.015 0.000 0.830 7 D CB -0.860 39.934 40.800 -0.009 0.000 0.959 7 D HN 0.745 nan 8.370 nan 0.000 0.452 8 S N 0.557 116.247 115.700 -0.018 0.000 2.368 8 S HA -0.170 4.326 4.470 0.044 0.000 0.225 8 S C 1.884 176.467 174.600 -0.027 0.000 1.030 8 S CA 1.000 59.188 58.200 -0.021 0.000 0.999 8 S CB -0.436 62.748 63.200 -0.026 0.000 0.844 8 S HN 0.276 nan 8.310 nan 0.000 0.459 9 E N 1.361 121.541 120.200 -0.033 0.000 2.106 9 E HA -0.126 4.250 4.350 0.044 0.000 0.192 9 E C 2.234 178.826 176.600 -0.013 0.000 0.984 9 E CA 1.350 57.730 56.400 -0.033 0.000 0.806 9 E CB -0.174 29.497 29.700 -0.049 0.000 0.750 9 E HN 0.710 nan 8.360 nan 0.000 0.458 10 E N 0.859 121.048 120.200 -0.019 0.000 2.085 10 E HA -0.221 4.155 4.350 0.044 0.000 0.194 10 E C 2.033 178.652 176.600 0.033 0.000 0.994 10 E CA 0.993 57.390 56.400 -0.005 0.000 0.801 10 E CB -0.029 29.662 29.700 -0.015 0.000 0.743 10 E HN 0.076 nan 8.360 nan 0.000 0.453 11 K N 1.021 121.438 120.400 0.029 0.000 2.057 11 K HA -0.137 4.209 4.320 0.044 0.000 0.206 11 K C 2.138 178.789 176.600 0.085 0.000 1.050 11 K CA 0.854 57.171 56.287 0.051 0.000 0.935 11 K CB -0.035 32.485 32.500 0.034 0.000 0.715 11 K HN 0.089 nan 8.250 nan 0.000 0.439 12 L N 0.663 121.917 121.223 0.053 0.000 2.046 12 L HA -0.193 4.173 4.340 0.044 0.000 0.208 12 L C 2.404 179.416 176.870 0.236 0.000 1.077 12 L CA 0.905 55.785 54.840 0.067 0.000 0.747 12 L CB -0.387 41.608 42.059 -0.106 0.000 0.896 12 L HN 0.054 nan 8.230 nan 0.000 0.432 13 V N -0.136 119.902 119.914 0.206 0.000 2.295 13 V HA -0.287 3.859 4.120 0.044 0.000 0.246 13 V C 2.609 178.906 176.094 0.338 0.000 1.049 13 V CA 1.763 64.258 62.300 0.325 0.000 1.024 13 V CB -0.602 31.345 31.823 0.206 0.000 0.648 13 V HN 0.419 nan 8.190 nan 0.000 0.447 14 R N 0.067 120.702 120.500 0.224 0.000 2.096 14 R HA -0.197 4.169 4.340 0.044 0.000 0.240 14 R C 2.090 178.528 176.300 0.229 0.000 1.139 14 R CA 1.992 58.219 56.100 0.211 0.000 0.952 14 R CB -0.577 29.795 30.300 0.121 0.000 0.854 14 R HN 0.513 nan 8.270 nan 0.000 0.436 15 D N 0.452 120.975 120.400 0.204 0.000 2.117 15 D HA -0.125 4.541 4.640 0.044 0.000 0.197 15 D C 1.847 178.222 176.300 0.126 0.000 0.987 15 D CA 1.564 55.666 54.000 0.169 0.000 0.829 15 D CB -0.350 40.583 40.800 0.221 0.000 0.961 15 D HN 0.280 nan 8.370 nan 0.000 0.460 16 A N 0.346 123.285 122.820 0.198 0.000 1.940 16 A HA -0.177 4.169 4.320 0.044 0.000 0.219 16 A C 2.043 179.635 177.584 0.012 0.000 1.176 16 A CA 1.059 53.123 52.037 0.045 0.000 0.631 16 A CB -1.058 18.015 19.000 0.122 0.000 0.814 16 A HN 0.480 nan 8.150 nan 0.000 0.446 17 W N 0.166 121.430 121.300 -0.060 0.000 3.003 17 W HA 0.178 4.861 4.660 0.039 0.000 0.257 17 W C 2.001 178.542 176.519 0.036 0.000 1.308 17 W CA 0.571 57.891 57.345 -0.041 0.000 1.529 17 W CB 0.071 29.617 29.460 0.145 0.000 1.115 17 W HN 0.453 nan 8.180 nan 0.000 0.659 18 A N 1.964 124.849 122.820 0.109 0.000 1.883 18 A HA -0.204 4.142 4.320 0.044 0.000 0.217 18 A C -0.335 177.222 177.584 -0.045 0.000 1.186 18 A CA 1.773 53.849 52.037 0.064 0.000 0.624 18 A CB -2.023 17.014 19.000 0.061 0.000 0.822 18 A HN 0.180 nan 8.150 nan 0.000 0.444 19 P HA -0.144 nan 4.420 nan 0.000 0.216 19 P C 1.346 178.509 177.300 -0.229 0.000 1.153 19 P CA 1.040 64.053 63.100 -0.144 0.000 0.858 19 P CB -0.113 31.501 31.700 -0.144 0.000 0.789 20 I N -2.018 118.310 120.570 -0.403 0.000 2.353 20 I HA -0.225 3.971 4.170 0.044 0.000 0.248 20 I C 2.490 178.287 176.117 -0.534 0.000 1.119 20 I CA 1.176 62.131 61.300 -0.575 0.000 1.417 20 I CB -0.679 36.703 38.000 -1.030 0.000 1.078 20 I HN 0.005 nan 8.210 nan 0.000 0.421 21 H N 1.086 119.768 119.070 -0.646 0.000 2.422 21 H HA -0.137 4.445 4.556 0.043 0.000 0.298 21 H C 2.076 177.338 175.328 -0.109 0.000 1.098 21 H CA 1.779 57.673 56.048 -0.258 0.000 1.315 21 H CB -0.293 29.456 29.762 -0.021 0.000 1.382 21 H HN 0.264 nan 8.280 nan 0.000 0.523 22 G N -1.442 107.256 108.800 -0.169 0.000 2.813 22 G HA2 -0.074 3.913 3.960 0.044 0.000 0.209 22 G HA3 -0.074 3.913 3.960 0.044 0.000 0.209 22 G C -0.024 174.781 174.900 -0.158 0.000 1.150 22 G CA 0.679 45.687 45.100 -0.155 0.000 0.785 22 G HN 0.456 nan 8.290 nan 0.000 0.535 23 D N -0.622 119.671 120.400 -0.179 0.000 2.968 23 D HA 0.131 4.797 4.640 0.044 0.000 0.301 23 D C 1.211 177.412 176.300 -0.165 0.000 1.226 23 D CA -0.606 53.304 54.000 -0.151 0.000 0.746 23 D CB 0.245 40.967 40.800 -0.130 0.000 1.278 23 D HN -0.060 nan 8.370 nan 0.000 0.544 24 L N 1.259 122.394 121.223 -0.148 0.000 2.005 24 L HA -0.017 4.349 4.340 0.044 0.000 0.207 24 L C 2.132 178.938 176.870 -0.106 0.000 1.072 24 L CA 1.974 56.764 54.840 -0.084 0.000 0.744 24 L CB -0.338 41.728 42.059 0.011 0.000 0.895 24 L HN 0.246 nan 8.230 nan 0.000 0.433 25 Q N -0.571 119.177 119.800 -0.086 0.000 2.079 25 Q HA -0.068 4.298 4.340 0.044 0.000 0.200 25 Q C 2.073 177.998 176.000 -0.126 0.000 0.974 25 Q CA 1.918 57.668 55.803 -0.089 0.000 0.840 25 Q CB -0.824 27.886 28.738 -0.047 0.000 0.898 25 Q HN 0.510 nan 8.270 nan 0.000 0.430 26 G N -1.052 107.677 108.800 -0.118 0.000 2.418 26 G HA2 -0.236 3.751 3.960 0.044 0.000 0.217 26 G HA3 -0.236 3.751 3.960 0.044 0.000 0.217 26 G C 1.444 176.250 174.900 -0.156 0.000 1.158 26 G CA 1.247 46.281 45.100 -0.109 0.000 0.771 26 G HN 0.432 nan 8.290 nan 0.000 0.545 27 T N 1.679 116.097 114.554 -0.227 0.000 2.708 27 T HA -0.009 4.368 4.350 0.044 0.000 0.266 27 T C 2.831 177.197 174.700 -0.557 0.000 1.037 27 T CA 1.581 63.498 62.100 -0.305 0.000 1.146 27 T CB -0.418 68.270 68.868 -0.300 0.000 0.865 27 T HN 0.376 nan 8.240 nan 0.000 0.435 28 A N 2.503 124.811 122.820 -0.853 0.000 1.883 28 A HA -0.212 4.135 4.320 0.044 0.000 0.217 28 A C 2.251 179.633 177.584 -0.337 0.000 1.186 28 A CA 1.831 53.189 52.037 -1.130 0.000 0.624 28 A CB -0.788 17.814 19.000 -0.663 0.000 0.822 28 A HN 0.403 nan 8.150 nan 0.000 0.444 29 N N -0.275 118.356 118.700 -0.115 0.000 2.069 29 N HA -0.115 4.651 4.740 0.044 0.000 0.191 29 N C 1.766 177.431 175.510 0.258 0.000 1.031 29 N CA 2.071 55.225 53.050 0.174 0.000 0.852 29 N CB -0.932 37.631 38.487 0.126 0.000 1.018 29 N HN 0.534 nan 8.380 nan 0.000 0.423 30 T N 0.662 115.273 114.554 0.094 0.000 2.770 30 T HA -0.004 4.373 4.350 0.044 0.000 0.263 30 T C 2.165 177.001 174.700 0.228 0.000 1.039 30 T CA 0.727 62.909 62.100 0.136 0.000 1.142 30 T CB -0.335 68.557 68.868 0.041 0.000 0.868 30 T HN -0.039 nan 8.240 nan 0.000 0.435 31 V N 1.105 121.108 119.914 0.149 0.000 2.343 31 V HA -0.107 4.040 4.120 0.044 0.000 0.247 31 V C 2.057 178.393 176.094 0.404 0.000 1.051 31 V CA 1.474 63.928 62.300 0.257 0.000 1.036 31 V CB -0.666 31.334 31.823 0.296 0.000 0.654 31 V HN 0.384 nan 8.190 nan 0.000 0.451 32 F N -0.053 120.028 119.950 0.218 0.000 2.146 32 F HA -0.178 4.378 4.527 0.048 0.000 0.298 32 F C 2.289 178.338 175.800 0.415 0.000 1.096 32 F CA 1.512 59.661 58.000 0.248 0.000 1.275 32 F CB -0.711 38.270 39.000 -0.032 0.000 1.008 32 F HN 0.275 nan 8.300 nan 0.000 0.480 33 Y N 1.404 121.945 120.300 0.401 0.000 2.097 33 Y HA -0.292 4.283 4.550 0.041 0.000 0.282 33 Y C 2.331 178.308 175.900 0.129 0.000 1.152 33 Y CA 2.343 60.593 58.100 0.249 0.000 1.136 33 Y CB -0.855 37.698 38.460 0.155 0.000 0.975 33 Y HN 0.016 nan 8.280 nan 0.000 0.498 34 N N -0.666 118.161 118.700 0.211 0.000 2.223 34 N HA -0.226 4.540 4.740 0.044 0.000 0.185 34 N C 1.685 177.254 175.510 0.098 0.000 1.016 34 N CA 1.533 54.642 53.050 0.097 0.000 0.863 34 N CB -0.927 37.681 38.487 0.203 0.000 0.983 34 N HN 0.560 nan 8.380 nan 0.000 0.429 35 Y N 1.545 121.900 120.300 0.093 0.000 2.145 35 Y HA -0.033 4.540 4.550 0.038 0.000 0.286 35 Y C 2.077 178.034 175.900 0.095 0.000 1.145 35 Y CA 1.336 59.553 58.100 0.194 0.000 1.148 35 Y CB -0.455 38.162 38.460 0.261 0.000 0.981 35 Y HN -0.038 nan 8.280 nan 0.000 0.507 36 L N 0.164 121.279 121.223 -0.181 0.000 2.217 36 L HA -0.157 4.209 4.340 0.044 0.000 0.211 36 L C 2.506 179.189 176.870 -0.311 0.000 1.107 36 L CA 1.497 56.144 54.840 -0.322 0.000 0.783 36 L CB -0.468 41.388 42.059 -0.338 0.000 0.919 36 L HN 0.183 nan 8.230 nan 0.000 0.442 37 K N 0.790 120.953 120.400 -0.394 0.000 2.076 37 K HA -0.189 4.157 4.320 0.044 0.000 0.204 37 K C 2.225 178.652 176.600 -0.288 0.000 1.051 37 K CA 1.115 57.170 56.287 -0.386 0.000 0.949 37 K CB 0.160 32.332 32.500 -0.547 0.000 0.726 37 K HN 0.043 nan 8.250 nan 0.000 0.443 38 K N -0.531 119.684 120.400 -0.308 0.000 2.167 38 K HA -0.087 4.259 4.320 0.044 0.000 0.203 38 K C -0.258 175.928 176.600 -0.690 0.000 1.052 38 K CA 0.948 56.941 56.287 -0.490 0.000 0.956 38 K CB 0.236 32.392 32.500 -0.573 0.000 0.735 38 K HN 0.099 nan 8.250 nan 0.000 0.451 39 Y N 0.421 120.587 120.300 -0.224 0.000 2.658 39 Y HA 0.284 4.859 4.550 0.043 0.000 0.362 39 Y C -2.086 173.654 175.900 -0.266 0.000 1.017 39 Y CA -2.388 55.565 58.100 -0.246 0.000 1.134 39 Y CB 1.351 39.614 38.460 -0.328 0.000 1.144 39 Y HN 0.105 nan 8.280 nan 0.000 0.655 40 P HA -0.145 nan 4.420 nan 0.000 0.226 40 P C 1.518 178.800 177.300 -0.029 0.000 1.153 40 P CA 1.365 64.416 63.100 -0.082 0.000 0.777 40 P CB 0.290 31.942 31.700 -0.080 0.000 0.794 41 S N -0.274 115.421 115.700 -0.007 0.000 2.419 41 S HA -0.149 4.347 4.470 0.044 0.000 0.235 41 S C 1.800 176.418 174.600 0.030 0.000 1.019 41 S CA 0.921 59.129 58.200 0.013 0.000 0.982 41 S CB -1.279 61.933 63.200 0.020 0.000 0.789 41 S HN 0.106 nan 8.310 nan 0.000 0.490 42 N N 1.458 120.171 118.700 0.022 0.000 2.396 42 N HA -0.078 4.688 4.740 0.044 0.000 0.180 42 N C 1.835 177.496 175.510 0.252 0.000 1.028 42 N CA 0.962 54.078 53.050 0.110 0.000 0.893 42 N CB -0.374 38.163 38.487 0.084 0.000 0.967 42 N HN 0.711 nan 8.380 nan 0.000 0.440 43 Q N 1.118 121.022 119.800 0.173 0.000 2.124 43 Q HA -0.150 4.216 4.340 0.044 0.000 0.202 43 Q C 0.617 176.795 176.000 0.296 0.000 0.977 43 Q CA 1.361 57.319 55.803 0.258 0.000 0.850 43 Q CB 0.108 28.916 28.738 0.117 0.000 0.901 43 Q HN 0.135 nan 8.270 nan 0.000 0.429 44 D N 0.119 120.616 120.400 0.162 0.000 2.309 44 D HA -0.128 4.538 4.640 0.044 0.000 0.212 44 D C 1.446 177.800 176.300 0.091 0.000 0.968 44 D CA 0.711 54.779 54.000 0.114 0.000 0.882 44 D CB 0.086 40.921 40.800 0.057 0.000 0.918 44 D HN 0.172 nan 8.370 nan 0.000 0.503 45 K N -0.072 120.361 120.400 0.056 0.000 2.283 45 K HA -0.046 4.300 4.320 0.044 0.000 0.202 45 K C 0.309 176.768 176.600 -0.235 0.000 1.048 45 K CA 0.252 56.458 56.287 -0.135 0.000 0.948 45 K CB -0.232 32.108 32.500 -0.267 0.000 0.742 45 K HN 0.220 nan 8.250 nan 0.000 0.458 46 F N 1.955 121.995 119.950 0.150 0.000 2.335 46 F HA 0.156 4.683 4.527 -0.000 0.000 0.365 46 F C 1.388 177.269 175.800 0.135 0.000 1.122 46 F CA -0.511 57.587 58.000 0.164 0.000 1.151 46 F CB 0.966 40.111 39.000 0.242 0.000 1.282 46 F HN -0.153 nan 8.300 nan 0.000 0.513 47 E N 0.628 120.951 120.200 0.206 0.000 2.153 47 E HA -0.164 4.212 4.350 0.044 0.000 0.194 47 E C 2.211 178.922 176.600 0.184 0.000 0.988 47 E CA 1.794 58.285 56.400 0.151 0.000 0.811 47 E CB -0.302 29.455 29.700 0.095 0.000 0.746 47 E HN 0.682 nan 8.360 nan 0.000 0.466 48 T N -1.478 113.211 114.554 0.224 0.000 3.035 48 T HA -0.001 4.375 4.350 0.044 0.000 0.268 48 T C 1.907 176.777 174.700 0.283 0.000 1.109 48 T CA 0.541 62.775 62.100 0.223 0.000 1.119 48 T CB -0.108 68.878 68.868 0.197 0.000 0.900 48 T HN 0.081 nan 8.240 nan 0.000 0.503 49 L N -0.779 120.636 121.223 0.320 0.000 2.609 49 L HA 0.375 4.741 4.340 0.044 0.000 0.230 49 L C 1.217 178.265 176.870 0.297 0.000 1.087 49 L CA -0.369 54.683 54.840 0.352 0.000 0.874 49 L CB -0.099 42.169 42.059 0.349 0.000 1.114 49 L HN 0.117 nan 8.230 nan 0.000 0.488 50 K N 1.175 121.697 120.400 0.204 0.000 2.489 50 K HA 0.169 4.515 4.320 0.044 0.000 0.278 50 K C 1.068 177.613 176.600 -0.092 0.000 1.000 50 K CA 1.024 57.361 56.287 0.084 0.000 1.012 50 K CB 0.383 32.928 32.500 0.075 0.000 0.903 50 K HN 0.207 nan 8.250 nan 0.000 0.485 51 G N 2.884 111.611 108.800 -0.121 0.000 2.159 51 G HA2 -0.205 3.781 3.960 0.044 0.000 0.256 51 G HA3 -0.205 3.781 3.960 0.044 0.000 0.256 51 G C -0.388 174.265 174.900 -0.412 0.000 0.977 51 G CA 0.147 45.095 45.100 -0.254 0.000 0.652 51 G HN 0.776 nan 8.290 nan 0.000 0.531 52 H N -0.232 118.871 119.070 0.055 0.000 2.679 52 H HA 0.446 5.025 4.556 0.038 0.000 0.367 52 H C -2.529 172.820 175.328 0.035 0.000 1.162 52 H CA -2.017 54.057 56.048 0.044 0.000 1.181 52 H CB 1.525 31.318 29.762 0.051 0.000 1.693 52 H HN 0.022 nan 8.280 nan 0.000 0.538 53 P HA -0.098 nan 4.420 nan 0.000 0.264 53 P C 1.191 178.538 177.300 0.078 0.000 1.183 53 P CA -0.166 62.983 63.100 0.083 0.000 0.763 53 P CB 0.735 32.471 31.700 0.060 0.000 0.807 54 L N 3.682 124.933 121.223 0.047 0.000 2.021 54 L HA -0.233 4.133 4.340 0.044 0.000 0.215 54 L C 1.397 178.290 176.870 0.039 0.000 1.074 54 L CA 2.126 56.985 54.840 0.032 0.000 0.760 54 L CB -1.045 40.993 42.059 -0.035 0.000 0.889 54 L HN 0.299 nan 8.230 nan 0.000 0.433 55 D N -0.850 119.586 120.400 0.060 0.000 2.264 55 D HA -0.188 4.478 4.640 0.044 0.000 0.208 55 D C 2.071 178.347 176.300 -0.040 0.000 0.966 55 D CA 1.054 55.071 54.000 0.028 0.000 0.864 55 D CB 0.069 40.887 40.800 0.030 0.000 0.933 55 D HN 0.623 nan 8.370 nan 0.000 0.499 56 E N 0.333 120.522 120.200 -0.018 0.000 2.230 56 E HA -0.088 4.289 4.350 0.044 0.000 0.192 56 E C 1.818 178.377 176.600 -0.069 0.000 0.987 56 E CA 0.493 56.872 56.400 -0.035 0.000 0.841 56 E CB 0.429 30.130 29.700 0.002 0.000 0.783 56 E HN 0.207 nan 8.360 nan 0.000 0.481 57 V N -1.213 118.667 119.914 -0.057 0.000 3.471 57 V HA 0.077 4.223 4.120 0.044 0.000 0.258 57 V C 2.202 178.159 176.094 -0.229 0.000 1.192 57 V CA 0.994 63.262 62.300 -0.054 0.000 1.116 57 V CB -0.157 31.728 31.823 0.103 0.000 0.792 57 V HN 0.101 nan 8.190 nan 0.000 0.459 58 K N 1.040 121.167 120.400 -0.454 0.000 2.103 58 K HA -0.224 4.123 4.320 0.044 0.000 0.207 58 K C 1.296 177.569 176.600 -0.544 0.000 1.048 58 K CA 2.228 57.953 56.287 -0.935 0.000 0.930 58 K CB -0.302 31.852 32.500 -0.576 0.000 0.716 58 K HN 0.537 nan 8.250 nan 0.000 0.444 59 D N 1.357 121.602 120.400 -0.259 0.000 2.325 59 D HA -0.014 4.652 4.640 0.044 0.000 0.225 59 D C 0.162 176.440 176.300 -0.038 0.000 1.096 59 D CA 0.432 54.356 54.000 -0.127 0.000 0.844 59 D CB 0.471 41.206 40.800 -0.109 0.000 0.925 59 D HN 0.420 nan 8.370 nan 0.000 0.513 60 T N -3.092 111.465 114.554 0.004 0.000 2.934 60 T HA 0.540 4.916 4.350 0.044 0.000 0.283 60 T C 1.535 176.310 174.700 0.124 0.000 1.005 60 T CA -0.466 61.668 62.100 0.057 0.000 1.041 60 T CB 2.336 71.235 68.868 0.052 0.000 1.042 60 T HN -0.107 nan 8.240 nan 0.000 0.505 61 A N 1.990 124.861 122.820 0.084 0.000 1.917 61 A HA -0.176 4.170 4.320 0.044 0.000 0.219 61 A C 2.273 179.923 177.584 0.109 0.000 1.182 61 A CA 2.217 54.304 52.037 0.083 0.000 0.633 61 A CB -1.525 17.507 19.000 0.053 0.000 0.819 61 A HN 0.968 nan 8.150 nan 0.000 0.448 62 N N -1.869 116.905 118.700 0.123 0.000 2.120 62 N HA -0.119 4.648 4.740 0.044 0.000 0.188 62 N C 1.452 177.056 175.510 0.157 0.000 1.024 62 N CA 1.429 54.555 53.050 0.126 0.000 0.852 62 N CB -0.260 38.308 38.487 0.136 0.000 1.003 62 N HN 0.505 nan 8.380 nan 0.000 0.424 63 F N 1.723 121.725 119.950 0.087 0.000 2.069 63 F HA -0.160 4.400 4.527 0.055 0.000 0.298 63 F C 1.954 177.821 175.800 0.112 0.000 1.113 63 F CA 1.498 59.583 58.000 0.143 0.000 1.214 63 F CB -0.005 39.080 39.000 0.141 0.000 0.978 63 F HN -0.090 nan 8.300 nan 0.000 0.474 64 K N 0.225 120.790 120.400 0.275 0.000 2.097 64 K HA -0.125 4.222 4.320 0.044 0.000 0.205 64 K C 2.063 178.650 176.600 -0.022 0.000 1.050 64 K CA 1.582 57.951 56.287 0.136 0.000 0.938 64 K CB -0.373 32.222 32.500 0.159 0.000 0.718 64 K HN 0.342 nan 8.250 nan 0.000 0.442 65 L N 0.839 122.057 121.223 -0.008 0.000 2.012 65 L HA -0.226 4.140 4.340 0.044 0.000 0.210 65 L C 2.344 179.144 176.870 -0.116 0.000 1.073 65 L CA 1.346 56.164 54.840 -0.036 0.000 0.748 65 L CB -0.457 41.603 42.059 0.002 0.000 0.891 65 L HN 0.167 nan 8.230 nan 0.000 0.431 66 I N -0.360 120.087 120.570 -0.206 0.000 2.179 66 I HA -0.287 3.909 4.170 0.044 0.000 0.242 66 I C 2.801 178.561 176.117 -0.595 0.000 1.088 66 I CA 1.207 62.291 61.300 -0.361 0.000 1.357 66 I CB -0.495 37.221 38.000 -0.474 0.000 1.051 66 I HN 0.207 nan 8.210 nan 0.000 0.409 67 A N 0.954 123.321 122.820 -0.754 0.000 1.877 67 A HA -0.139 4.207 4.320 0.044 0.000 0.216 67 A C 2.455 179.922 177.584 -0.195 0.000 1.186 67 A CA 1.941 53.597 52.037 -0.635 0.000 0.620 67 A CB -1.520 17.247 19.000 -0.388 0.000 0.822 67 A HN 0.464 nan 8.150 nan 0.000 0.443 68 G N -0.504 108.218 108.800 -0.130 0.000 2.440 68 G HA2 -0.257 3.729 3.960 0.044 0.000 0.218 68 G HA3 -0.257 3.729 3.960 0.044 0.000 0.218 68 G C 1.768 176.695 174.900 0.044 0.000 1.154 68 G CA 0.968 46.063 45.100 -0.008 0.000 0.767 68 G HN 0.587 nan 8.290 nan 0.000 0.552 69 R N -0.175 120.313 120.500 -0.019 0.000 2.092 69 R HA 0.087 4.453 4.340 0.044 0.000 0.231 69 R C 2.592 178.890 176.300 -0.003 0.000 1.119 69 R CA 0.909 57.006 56.100 -0.005 0.000 0.970 69 R CB -0.398 29.891 30.300 -0.019 0.000 0.864 69 R HN 0.385 nan 8.270 nan 0.000 0.440 70 I N 0.050 120.617 120.570 -0.006 0.000 2.127 70 I HA -0.299 3.897 4.170 0.044 0.000 0.241 70 I C 1.871 178.024 176.117 0.060 0.000 1.075 70 I CA 1.550 62.844 61.300 -0.009 0.000 1.334 70 I CB -0.254 37.789 38.000 0.072 0.000 1.040 70 I HN 0.034 nan 8.210 nan 0.000 0.405 71 F N 0.715 120.722 119.950 0.096 0.000 2.325 71 F HA -0.133 4.415 4.527 0.036 0.000 0.299 71 F C 2.654 178.615 175.800 0.268 0.000 1.090 71 F CA 1.228 59.404 58.000 0.293 0.000 1.392 71 F CB -0.917 38.232 39.000 0.249 0.000 1.053 71 F HN -0.015 nan 8.300 nan 0.000 0.521 72 T N 0.607 115.315 114.554 0.256 0.000 2.788 72 T HA -0.136 4.240 4.350 0.044 0.000 0.268 72 T C 2.190 176.920 174.700 0.049 0.000 1.044 72 T CA 1.040 63.239 62.100 0.164 0.000 1.139 72 T CB -0.187 68.739 68.868 0.096 0.000 0.867 72 T HN 0.018 nan 8.240 nan 0.000 0.454 73 I N 0.717 121.234 120.570 -0.088 0.000 2.179 73 I HA -0.106 4.091 4.170 0.044 0.000 0.242 73 I C 2.106 178.028 176.117 -0.324 0.000 1.088 73 I CA 1.523 62.670 61.300 -0.254 0.000 1.357 73 I CB -1.241 36.510 38.000 -0.417 0.000 1.051 73 I HN 0.194 nan 8.210 nan 0.000 0.409 74 F N 1.376 121.171 119.950 -0.259 0.000 2.171 74 F HA -0.227 4.330 4.527 0.050 0.000 0.300 74 F C 2.406 177.935 175.800 -0.453 0.000 1.090 74 F CA 1.664 59.373 58.000 -0.486 0.000 1.293 74 F CB -0.968 37.643 39.000 -0.648 0.000 1.013 74 F HN 0.162 nan 8.300 nan 0.000 0.486 75 D N -0.130 120.357 120.400 0.145 0.000 2.123 75 D HA -0.178 4.489 4.640 0.044 0.000 0.196 75 D C 1.884 178.241 176.300 0.095 0.000 0.992 75 D CA 1.399 55.591 54.000 0.319 0.000 0.833 75 D CB -0.166 40.973 40.800 0.565 0.000 0.954 75 D HN 0.037 nan 8.370 nan 0.000 0.455 76 N N -0.576 118.141 118.700 0.028 0.000 2.270 76 N HA -0.091 4.676 4.740 0.044 0.000 0.181 76 N C 1.865 177.331 175.510 -0.072 0.000 1.016 76 N CA 0.492 53.533 53.050 -0.015 0.000 0.870 76 N CB -0.661 37.802 38.487 -0.040 0.000 0.979 76 N HN 0.318 nan 8.380 nan 0.000 0.431 77 C N 0.125 119.327 119.300 -0.162 0.000 2.432 77 C HA -0.017 4.469 4.460 0.044 0.000 0.277 77 C C 2.821 177.825 174.990 0.024 0.000 1.249 77 C CA 0.362 59.276 59.018 -0.175 0.000 1.725 77 C CB -0.895 26.643 27.740 -0.337 0.000 2.028 77 C HN 0.211 nan 8.230 nan 0.000 0.477 78 V N 0.869 120.706 119.914 -0.128 0.000 2.343 78 V HA -0.240 3.906 4.120 0.044 0.000 0.247 78 V C 2.400 178.495 176.094 0.002 0.000 1.051 78 V CA 1.901 64.135 62.300 -0.110 0.000 1.036 78 V CB -0.626 30.997 31.823 -0.334 0.000 0.654 78 V HN 0.560 nan 8.190 nan 0.000 0.451 79 K N 0.265 120.672 120.400 0.010 0.000 2.160 79 K HA -0.195 4.151 4.320 0.044 0.000 0.206 79 K C 1.293 177.922 176.600 0.050 0.000 1.047 79 K CA 1.985 58.292 56.287 0.033 0.000 0.930 79 K CB -0.231 32.295 32.500 0.044 0.000 0.720 79 K HN 0.503 nan 8.250 nan 0.000 0.450 80 N N -0.436 118.314 118.700 0.083 0.000 2.238 80 N HA 0.004 4.770 4.740 0.044 0.000 0.222 80 N C 0.728 176.338 175.510 0.166 0.000 1.133 80 N CA -0.122 53.001 53.050 0.122 0.000 0.854 80 N CB 1.000 39.569 38.487 0.137 0.000 1.041 80 N HN -0.109 nan 8.380 nan 0.000 0.510 81 V N -0.095 119.887 119.914 0.113 0.000 2.720 81 V HA -0.046 4.100 4.120 0.044 0.000 0.256 81 V C 1.784 177.843 176.094 -0.058 0.000 1.082 81 V CA 1.855 64.158 62.300 0.005 0.000 1.101 81 V CB -0.465 31.345 31.823 -0.022 0.000 0.693 81 V HN 0.414 nan 8.190 nan 0.000 0.479 82 G N 0.041 108.838 108.800 -0.006 0.000 2.985 82 G HA2 -0.052 3.934 3.960 0.044 0.000 0.209 82 G HA3 -0.052 3.934 3.960 0.044 0.000 0.209 82 G C 0.539 175.444 174.900 0.007 0.000 1.165 82 G CA 0.253 45.348 45.100 -0.009 0.000 0.776 82 G HN 0.527 nan 8.290 nan 0.000 0.541 83 N N 0.633 119.351 118.700 0.030 0.000 2.696 83 N HA 0.164 4.930 4.740 0.044 0.000 0.246 83 N C 0.170 175.711 175.510 0.053 0.000 1.057 83 N CA -0.601 52.469 53.050 0.034 0.000 0.867 83 N CB 1.219 39.728 38.487 0.038 0.000 1.141 83 N HN -0.175 nan 8.380 nan 0.000 0.517 84 D N 1.966 122.376 120.400 0.017 0.000 2.104 84 D HA -0.153 4.513 4.640 0.044 0.000 0.194 84 D C 1.285 177.532 176.300 -0.087 0.000 0.994 84 D CA 1.183 55.159 54.000 -0.040 0.000 0.830 84 D CB 0.471 41.188 40.800 -0.138 0.000 0.959 84 D HN 0.460 nan 8.370 nan 0.000 0.452 85 K N 0.555 120.914 120.400 -0.069 0.000 2.032 85 K HA -0.078 4.268 4.320 0.044 0.000 0.209 85 K C 2.203 178.794 176.600 -0.015 0.000 1.048 85 K CA 1.172 57.430 56.287 -0.048 0.000 0.927 85 K CB -0.956 31.527 32.500 -0.029 0.000 0.712 85 K HN 0.227 nan 8.250 nan 0.000 0.441 86 G N 0.479 109.288 108.800 0.016 0.000 2.418 86 G HA2 -0.268 3.718 3.960 0.044 0.000 0.217 86 G HA3 -0.268 3.718 3.960 0.044 0.000 0.217 86 G C 1.568 176.491 174.900 0.038 0.000 1.158 86 G CA 0.579 45.692 45.100 0.022 0.000 0.771 86 G HN 0.298 nan 8.290 nan 0.000 0.545 87 F N 1.235 121.137 119.950 -0.080 0.000 2.102 87 F HA -0.078 4.479 4.527 0.050 0.000 0.298 87 F C 3.020 178.722 175.800 -0.163 0.000 1.105 87 F CA 2.092 60.041 58.000 -0.085 0.000 1.239 87 F CB -0.156 38.843 39.000 -0.002 0.000 0.991 87 F HN 0.178 nan 8.300 nan 0.000 0.474 88 Q N 0.258 120.079 119.800 0.035 0.000 2.124 88 Q HA -0.264 4.102 4.340 0.044 0.000 0.202 88 Q C 2.231 178.084 176.000 -0.245 0.000 0.977 88 Q CA 2.054 57.716 55.803 -0.235 0.000 0.850 88 Q CB -0.303 28.250 28.738 -0.309 0.000 0.901 88 Q HN 0.456 nan 8.270 nan 0.000 0.429 89 K N 0.401 120.716 120.400 -0.141 0.000 2.057 89 K HA -0.134 4.213 4.320 0.044 0.000 0.206 89 K C 1.921 178.424 176.600 -0.162 0.000 1.050 89 K CA 1.089 57.307 56.287 -0.115 0.000 0.935 89 K CB 0.015 32.476 32.500 -0.065 0.000 0.715 89 K HN 0.016 nan 8.250 nan 0.000 0.439 90 V N 1.658 121.447 119.914 -0.208 0.000 2.332 90 V HA -0.278 3.868 4.120 0.044 0.000 0.248 90 V C 2.271 178.174 176.094 -0.319 0.000 1.055 90 V CA 1.922 64.077 62.300 -0.242 0.000 1.038 90 V CB -0.327 31.330 31.823 -0.278 0.000 0.651 90 V HN 0.338 nan 8.190 nan 0.000 0.450 91 I N 0.025 120.321 120.570 -0.457 0.000 2.233 91 I HA -0.151 4.046 4.170 0.044 0.000 0.243 91 I C 2.668 178.589 176.117 -0.328 0.000 1.093 91 I CA 1.239 62.201 61.300 -0.564 0.000 1.380 91 I CB -0.643 36.843 38.000 -0.856 0.000 1.067 91 I HN 0.258 nan 8.210 nan 0.000 0.413 92 A N 0.789 123.458 122.820 -0.251 0.000 1.892 92 A HA -0.273 4.073 4.320 0.044 0.000 0.218 92 A C 1.958 179.495 177.584 -0.079 0.000 1.188 92 A CA 2.341 54.305 52.037 -0.121 0.000 0.631 92 A CB -0.681 18.284 19.000 -0.059 0.000 0.822 92 A HN 0.351 nan 8.150 nan 0.000 0.447 93 D N -0.249 120.095 120.400 -0.092 0.000 2.117 93 D HA -0.146 4.521 4.640 0.044 0.000 0.198 93 D C 1.968 178.248 176.300 -0.035 0.000 0.982 93 D CA 1.989 55.955 54.000 -0.056 0.000 0.828 93 D CB -0.417 40.346 40.800 -0.062 0.000 0.967 93 D HN 0.649 nan 8.370 nan 0.000 0.464 94 M N 0.218 119.779 119.600 -0.064 0.000 2.476 94 M HA 0.041 4.547 4.480 0.044 0.000 0.262 94 M C 1.795 178.191 176.300 0.159 0.000 1.079 94 M CA 1.114 56.417 55.300 0.006 0.000 1.104 94 M CB -0.678 31.868 32.600 -0.091 0.000 1.409 94 M HN -0.073 nan 8.290 nan 0.000 0.467 95 S N 0.234 115.996 115.700 0.104 0.000 2.387 95 S HA 0.073 4.569 4.470 0.044 0.000 0.226 95 S C 2.146 176.845 174.600 0.165 0.000 1.026 95 S CA 0.774 59.086 58.200 0.186 0.000 0.972 95 S CB -1.682 61.526 63.200 0.012 0.000 0.814 95 S HN 0.603 nan 8.310 nan 0.000 0.477 96 G N 3.133 111.983 108.800 0.084 0.000 2.491 96 G HA2 -0.157 3.829 3.960 0.044 0.000 0.218 96 G HA3 -0.157 3.829 3.960 0.044 0.000 0.218 96 G C -0.557 174.372 174.900 0.048 0.000 1.180 96 G CA 1.100 46.228 45.100 0.046 0.000 0.774 96 G HN 0.558 nan 8.290 nan 0.000 0.562 97 P HA -0.048 nan 4.420 nan 0.000 0.221 97 P C 0.820 178.038 177.300 -0.136 0.000 1.145 97 P CA 1.115 64.177 63.100 -0.064 0.000 0.795 97 P CB -0.085 31.544 31.700 -0.118 0.000 0.775 98 H N -2.396 116.730 119.070 0.093 0.000 2.562 98 H HA 0.058 4.661 4.556 0.079 0.000 0.267 98 H C 1.800 177.173 175.328 0.076 0.000 0.959 98 H CA 0.200 56.334 56.048 0.143 0.000 1.204 98 H CB -0.654 29.280 29.762 0.286 0.000 1.430 98 H HN -0.136 nan 8.280 nan 0.000 0.545 99 V N 0.874 120.854 119.914 0.109 0.000 2.282 99 V HA -0.311 3.835 4.120 0.044 0.000 0.249 99 V C 2.489 178.608 176.094 0.043 0.000 1.057 99 V CA 2.053 64.378 62.300 0.040 0.000 1.032 99 V CB -0.871 30.956 31.823 0.005 0.000 0.645 99 V HN 0.600 nan 8.190 nan 0.000 0.447 100 A N -0.617 122.223 122.820 0.033 0.000 2.067 100 A HA -0.010 4.336 4.320 0.044 0.000 0.217 100 A C 1.423 179.025 177.584 0.031 0.000 1.156 100 A CA 0.264 52.314 52.037 0.021 0.000 0.683 100 A CB -0.274 18.729 19.000 0.006 0.000 0.808 100 A HN 0.528 nan 8.150 nan 0.000 0.455 101 R N 0.948 121.479 120.500 0.051 0.000 2.537 101 R HA 0.200 4.566 4.340 0.044 0.000 0.280 101 R C -2.271 174.066 176.300 0.062 0.000 1.058 101 R CA -1.145 54.983 56.100 0.047 0.000 1.057 101 R CB 0.168 30.503 30.300 0.058 0.000 0.973 101 R HN 0.202 nan 8.270 nan 0.000 0.438 102 P HA 0.120 nan 4.420 nan 0.000 0.237 102 P C -0.806 176.497 177.300 0.006 0.000 1.788 102 P CA 0.325 63.436 63.100 0.018 0.000 1.061 102 P CB -0.008 31.693 31.700 0.001 0.000 1.967 103 I N 1.741 122.329 120.570 0.029 0.000 2.436 103 I HA 0.232 4.428 4.170 0.044 0.000 0.289 103 I C 1.073 177.177 176.117 -0.021 0.000 1.010 103 I CA -0.673 60.587 61.300 -0.068 0.000 1.098 103 I CB 2.287 40.173 38.000 -0.189 0.000 1.266 103 I HN 0.076 nan 8.210 nan 0.000 0.434 104 T N 0.163 114.693 114.554 -0.040 0.000 2.868 104 T HA 0.209 4.585 4.350 0.044 0.000 0.292 104 T C 1.171 176.004 174.700 0.221 0.000 1.028 104 T CA -0.145 61.992 62.100 0.061 0.000 1.059 104 T CB 0.717 69.599 68.868 0.023 0.000 0.991 104 T HN 0.560 nan 8.240 nan 0.000 0.531 105 H N 1.206 120.334 119.070 0.096 0.000 2.387 105 H HA -0.077 4.505 4.556 0.043 0.000 0.299 105 H C 2.461 177.901 175.328 0.187 0.000 1.099 105 H CA 0.744 56.906 56.048 0.190 0.000 1.315 105 H CB -0.445 29.246 29.762 -0.118 0.000 1.380 105 H HN 0.884 nan 8.280 nan 0.000 0.513 106 G N 0.295 109.211 108.800 0.194 0.000 2.476 106 G HA2 -0.305 3.681 3.960 0.044 0.000 0.218 106 G HA3 -0.305 3.681 3.960 0.044 0.000 0.218 106 G C 1.912 176.851 174.900 0.064 0.000 1.164 106 G CA 1.083 46.240 45.100 0.096 0.000 0.768 106 G HN 0.290 nan 8.290 nan 0.000 0.560 107 S N 0.062 115.791 115.700 0.047 0.000 2.359 107 S HA -0.119 4.378 4.470 0.044 0.000 0.224 107 S C 2.133 176.831 174.600 0.164 0.000 1.035 107 S CA 1.373 59.602 58.200 0.048 0.000 1.018 107 S CB -0.423 62.756 63.200 -0.035 0.000 0.876 107 S HN 0.462 nan 8.310 nan 0.000 0.448 108 Y N 2.469 122.948 120.300 0.298 0.000 2.181 108 Y HA -0.065 4.505 4.550 0.034 0.000 0.288 108 Y C 2.381 178.372 175.900 0.151 0.000 1.146 108 Y CA 0.788 59.099 58.100 0.351 0.000 1.164 108 Y CB -0.739 38.097 38.460 0.626 0.000 0.982 108 Y HN 0.242 nan 8.280 nan 0.000 0.515 109 N N -0.039 118.761 118.700 0.166 0.000 2.331 109 N HA -0.133 4.633 4.740 0.044 0.000 0.180 109 N C 1.215 176.713 175.510 -0.020 0.000 1.019 109 N CA 1.260 54.262 53.050 -0.079 0.000 0.881 109 N CB -0.407 38.036 38.487 -0.074 0.000 0.972 109 N HN 0.372 nan 8.380 nan 0.000 0.435 110 D N 0.740 121.129 120.400 -0.019 0.000 2.144 110 D HA -0.108 4.559 4.640 0.044 0.000 0.199 110 D C 2.007 178.353 176.300 0.077 0.000 0.984 110 D CA 0.387 54.299 54.000 -0.147 0.000 0.834 110 D CB -0.199 40.196 40.800 -0.675 0.000 0.955 110 D HN 0.139 nan 8.370 nan 0.000 0.465 111 L N 1.185 122.454 121.223 0.075 0.000 2.056 111 L HA -0.091 4.275 4.340 0.044 0.000 0.207 111 L C 2.286 179.192 176.870 0.060 0.000 1.078 111 L CA 1.583 56.347 54.840 -0.127 0.000 0.749 111 L CB -0.484 41.385 42.059 -0.316 0.000 0.901 111 L HN -0.135 nan 8.230 nan 0.000 0.433 112 R N -0.601 119.961 120.500 0.104 0.000 2.103 112 R HA -0.163 4.203 4.340 0.044 0.000 0.242 112 R C 2.143 178.521 176.300 0.130 0.000 1.142 112 R CA 1.687 57.848 56.100 0.101 0.000 0.960 112 R CB -0.914 29.407 30.300 0.034 0.000 0.858 112 R HN 0.527 nan 8.270 nan 0.000 0.439 113 G N 0.116 108.988 108.800 0.121 0.000 2.422 113 G HA2 -0.194 3.792 3.960 0.044 0.000 0.218 113 G HA3 -0.194 3.792 3.960 0.044 0.000 0.218 113 G C 1.440 176.477 174.900 0.228 0.000 1.146 113 G CA 0.849 46.056 45.100 0.177 0.000 0.769 113 G HN 0.239 nan 8.290 nan 0.000 0.547 114 V N 1.187 121.253 119.914 0.253 0.000 2.343 114 V HA -0.174 3.972 4.120 0.044 0.000 0.247 114 V C 2.781 178.991 176.094 0.194 0.000 1.051 114 V CA 1.583 64.040 62.300 0.262 0.000 1.036 114 V CB -0.418 31.624 31.823 0.365 0.000 0.654 114 V HN 0.395 nan 8.190 nan 0.000 0.451 115 I N -1.254 119.427 120.570 0.185 0.000 2.163 115 I HA -0.299 3.897 4.170 0.044 0.000 0.243 115 I C 2.438 178.613 176.117 0.097 0.000 1.085 115 I CA 2.086 63.475 61.300 0.149 0.000 1.347 115 I CB -0.478 37.554 38.000 0.054 0.000 1.044 115 I HN 0.302 nan 8.210 nan 0.000 0.408 116 Y N 2.032 122.355 120.300 0.038 0.000 2.097 116 Y HA -0.340 4.235 4.550 0.042 0.000 0.282 116 Y C 2.282 178.119 175.900 -0.105 0.000 1.152 116 Y CA 1.960 60.054 58.100 -0.009 0.000 1.136 116 Y CB -0.412 38.089 38.460 0.068 0.000 0.975 116 Y HN 0.223 nan 8.280 nan 0.000 0.498 117 D N -0.906 119.491 120.400 -0.005 0.000 2.123 117 D HA -0.187 4.479 4.640 0.044 0.000 0.196 117 D C 2.462 178.480 176.300 -0.470 0.000 0.992 117 D CA 1.754 55.644 54.000 -0.182 0.000 0.833 117 D CB -0.655 40.138 40.800 -0.012 0.000 0.954 117 D HN 0.475 nan 8.370 nan 0.000 0.455 118 S N -0.278 115.275 115.700 -0.246 0.000 2.419 118 S HA -0.118 4.378 4.470 0.044 0.000 0.233 118 S C 1.947 176.402 174.600 -0.242 0.000 1.016 118 S CA 0.708 58.792 58.200 -0.193 0.000 0.974 118 S CB -0.296 62.905 63.200 0.002 0.000 0.786 118 S HN 0.209 nan 8.310 nan 0.000 0.492 119 M N 0.231 119.619 119.600 -0.353 0.000 2.447 119 M HA 0.143 4.650 4.480 0.044 0.000 0.264 119 M C -0.026 176.126 176.300 -0.247 0.000 1.095 119 M CA 0.467 55.579 55.300 -0.314 0.000 1.125 119 M CB -0.407 31.901 32.600 -0.487 0.000 1.389 119 M HN 0.334 nan 8.290 nan 0.000 0.459 120 H N 0.716 119.602 119.070 -0.307 0.000 2.655 120 H HA -0.126 4.456 4.556 0.044 0.000 0.313 120 H C -0.446 174.739 175.328 -0.240 0.000 1.141 120 H CA 0.430 56.337 56.048 -0.236 0.000 1.138 120 H CB -2.332 27.341 29.762 -0.148 0.000 1.446 120 H HN 0.373 nan 8.280 nan 0.000 0.415 121 L N 1.608 122.663 121.223 -0.280 0.000 2.439 121 L HA 0.051 4.417 4.340 0.044 0.000 0.269 121 L C 1.307 178.150 176.870 -0.045 0.000 1.179 121 L CA -0.171 54.562 54.840 -0.178 0.000 0.828 121 L CB 0.481 42.419 42.059 -0.203 0.000 1.106 121 L HN 0.249 nan 8.230 nan 0.000 0.467 122 D N 0.158 120.574 120.400 0.026 0.000 2.384 122 D HA 0.001 4.667 4.640 0.044 0.000 0.244 122 D C 1.034 177.415 176.300 0.135 0.000 1.251 122 D CA -0.131 53.920 54.000 0.085 0.000 0.961 122 D CB 0.582 41.446 40.800 0.106 0.000 1.116 122 D HN 0.535 nan 8.370 nan 0.000 0.484 123 S N -0.970 114.802 115.700 0.120 0.000 2.406 123 S HA -0.158 4.338 4.470 0.044 0.000 0.228 123 S C 1.749 176.418 174.600 0.115 0.000 1.020 123 S CA 1.123 59.397 58.200 0.125 0.000 0.965 123 S CB -0.980 62.275 63.200 0.093 0.000 0.798 123 S HN 0.578 nan 8.310 nan 0.000 0.488 124 T N 1.680 116.289 114.554 0.092 0.000 2.674 124 T HA -0.072 4.304 4.350 0.044 0.000 0.265 124 T C 1.585 176.285 174.700 -0.000 0.000 1.039 124 T CA 1.947 64.059 62.100 0.020 0.000 1.150 124 T CB -0.568 68.276 68.868 -0.040 0.000 0.864 124 T HN 0.631 nan 8.240 nan 0.000 0.427 125 H N 0.282 119.399 119.070 0.079 0.000 2.387 125 H HA 0.112 4.694 4.556 0.043 0.000 0.299 125 H C 2.496 177.931 175.328 0.179 0.000 1.090 125 H CA 1.309 57.420 56.048 0.104 0.000 1.332 125 H CB -0.613 29.183 29.762 0.056 0.000 1.386 125 H HN 0.398 nan 8.280 nan 0.000 0.516 126 G N 0.189 109.167 108.800 0.297 0.000 2.418 126 G HA2 -0.263 3.723 3.960 0.044 0.000 0.217 126 G HA3 -0.263 3.723 3.960 0.044 0.000 0.217 126 G C 1.934 177.037 174.900 0.338 0.000 1.158 126 G CA 0.864 46.205 45.100 0.402 0.000 0.771 126 G HN 0.522 nan 8.290 nan 0.000 0.545 127 A N 1.306 124.244 122.820 0.196 0.000 1.883 127 A HA 0.200 4.547 4.320 0.044 0.000 0.217 127 A C 2.853 180.493 177.584 0.094 0.000 1.186 127 A CA 2.520 54.623 52.037 0.109 0.000 0.624 127 A CB -0.961 18.073 19.000 0.057 0.000 0.822 127 A HN 0.830 nan 8.150 nan 0.000 0.444 128 A N -1.386 121.495 122.820 0.102 0.000 1.877 128 A HA -0.208 4.138 4.320 0.044 0.000 0.216 128 A C 2.149 179.812 177.584 0.133 0.000 1.186 128 A CA 1.421 53.505 52.037 0.078 0.000 0.620 128 A CB -1.086 17.951 19.000 0.062 0.000 0.822 128 A HN 0.838 nan 8.150 nan 0.000 0.443 129 W N 1.048 122.386 121.300 0.064 0.000 2.318 129 W HA -0.273 4.411 4.660 0.041 0.000 0.313 129 W C 1.760 178.304 176.519 0.041 0.000 1.221 129 W CA 2.123 59.515 57.345 0.079 0.000 1.266 129 W CB -0.469 29.100 29.460 0.182 0.000 1.150 129 W HN 0.547 nan 8.180 nan 0.000 0.496 130 N N -0.129 118.651 118.700 0.133 0.000 2.309 130 N HA -0.167 4.599 4.740 0.044 0.000 0.182 130 N C 1.735 177.174 175.510 -0.118 0.000 1.018 130 N CA 1.288 54.312 53.050 -0.044 0.000 0.876 130 N CB -0.213 38.256 38.487 -0.029 0.000 0.972 130 N HN 0.123 nan 8.380 nan 0.000 0.434 131 K N 0.489 120.821 120.400 -0.113 0.000 2.026 131 K HA -0.119 4.228 4.320 0.044 0.000 0.208 131 K C 2.024 178.461 176.600 -0.271 0.000 1.048 131 K CA 0.936 57.117 56.287 -0.178 0.000 0.929 131 K CB -0.140 32.261 32.500 -0.164 0.000 0.713 131 K HN 0.210 nan 8.250 nan 0.000 0.439 132 M N 0.595 120.010 119.600 -0.308 0.000 2.086 132 M HA -0.152 4.354 4.480 0.044 0.000 0.261 132 M C 1.906 178.060 176.300 -0.244 0.000 1.067 132 M CA 1.686 56.763 55.300 -0.372 0.000 1.116 132 M CB -0.223 32.114 32.600 -0.438 0.000 1.348 132 M HN 0.141 nan 8.290 nan 0.000 0.407 133 M N 0.122 119.513 119.600 -0.348 0.000 2.254 133 M HA -0.147 4.359 4.480 0.044 0.000 0.265 133 M C 1.474 177.845 176.300 0.117 0.000 1.066 133 M CA 1.337 56.542 55.300 -0.160 0.000 1.123 133 M CB -1.558 30.886 32.600 -0.261 0.000 1.388 133 M HN 0.185 nan 8.290 nan 0.000 0.425 134 D N 0.471 120.871 120.400 -0.000 0.000 2.144 134 D HA -0.124 4.542 4.640 0.044 0.000 0.199 134 D C 1.716 178.052 176.300 0.059 0.000 0.984 134 D CA 0.941 54.969 54.000 0.047 0.000 0.834 134 D CB -0.333 40.441 40.800 -0.044 0.000 0.955 134 D HN 0.279 nan 8.370 nan 0.000 0.465 135 N N 0.198 118.843 118.700 -0.091 0.000 2.084 135 N HA -0.145 4.622 4.740 0.044 0.000 0.190 135 N C 1.682 177.331 175.510 0.232 0.000 1.030 135 N CA 0.379 53.355 53.050 -0.124 0.000 0.849 135 N CB -0.679 37.397 38.487 -0.685 0.000 1.012 135 N HN 0.199 nan 8.380 nan 0.000 0.423 136 F N 0.748 120.774 119.950 0.127 0.000 2.043 136 F HA -0.217 4.332 4.527 0.037 0.000 0.297 136 F C 1.902 177.496 175.800 -0.343 0.000 1.121 136 F CA 1.615 59.525 58.000 -0.150 0.000 1.199 136 F CB -0.410 38.369 39.000 -0.368 0.000 0.968 136 F HN -0.076 nan 8.300 nan 0.000 0.478 137 F N -1.488 118.501 119.950 0.065 0.000 2.367 137 F HA -0.091 4.462 4.527 0.043 0.000 0.298 137 F C 2.133 177.779 175.800 -0.256 0.000 1.094 137 F CA 1.107 58.938 58.000 -0.283 0.000 1.409 137 F CB -1.081 37.720 39.000 -0.332 0.000 1.064 137 F HN 0.090 nan 8.300 nan 0.000 0.528 138 Y N 0.320 120.652 120.300 0.053 0.000 2.181 138 Y HA -0.231 4.347 4.550 0.045 0.000 0.288 138 Y C 2.242 178.191 175.900 0.081 0.000 1.146 138 Y CA 1.530 59.699 58.100 0.115 0.000 1.164 138 Y CB -0.614 37.934 38.460 0.147 0.000 0.982 138 Y HN -0.131 nan 8.280 nan 0.000 0.515 139 V N -0.061 119.817 119.914 -0.060 0.000 2.295 139 V HA -0.283 3.863 4.120 0.044 0.000 0.246 139 V C 2.166 178.064 176.094 -0.327 0.000 1.049 139 V CA 2.036 64.098 62.300 -0.396 0.000 1.024 139 V CB -1.078 30.379 31.823 -0.611 0.000 0.648 139 V HN 0.487 nan 8.190 nan 0.000 0.447 140 F N 0.261 119.831 119.950 -0.633 0.000 2.069 140 F HA -0.206 4.341 4.527 0.033 0.000 0.298 140 F C 2.351 177.984 175.800 -0.279 0.000 1.113 140 F CA 1.654 59.272 58.000 -0.636 0.000 1.214 140 F CB -0.610 37.780 39.000 -1.016 0.000 0.978 140 F HN 0.168 nan 8.300 nan 0.000 0.474 141 Y N 0.931 121.058 120.300 -0.287 0.000 2.242 141 Y HA -0.144 4.430 4.550 0.040 0.000 0.291 141 Y C 2.522 178.281 175.900 -0.236 0.000 1.137 141 Y CA 1.064 58.977 58.100 -0.310 0.000 1.181 141 Y CB -1.236 37.120 38.460 -0.174 0.000 0.989 141 Y HN 0.124 nan 8.280 nan 0.000 0.527 142 E N -0.705 119.434 120.200 -0.103 0.000 2.058 142 E HA -0.208 4.168 4.350 0.044 0.000 0.194 142 E C 2.432 179.002 176.600 -0.049 0.000 0.997 142 E CA 1.499 57.838 56.400 -0.102 0.000 0.801 142 E CB -0.821 28.815 29.700 -0.107 0.000 0.746 142 E HN 0.408 nan 8.360 nan 0.000 0.450 143 c N 0.784 119.358 118.600 -0.044 0.000 2.429 143 c HA -0.073 4.524 4.570 0.044 0.000 0.277 143 c C 2.845 176.856 174.090 -0.132 0.000 1.262 143 c CA 0.316 56.605 56.329 -0.066 0.000 1.733 143 c CB -1.136 41.327 42.510 -0.078 0.000 2.010 143 c HN 0.374 nan 8.230 nan 0.000 0.483 144 L N 0.463 121.546 121.223 -0.233 0.000 2.191 144 L HA -0.119 4.247 4.340 0.044 0.000 0.212 144 L C 1.450 178.270 176.870 -0.083 0.000 1.103 144 L CA 1.289 56.010 54.840 -0.197 0.000 0.769 144 L CB -0.628 41.262 42.059 -0.281 0.000 0.908 144 L HN 0.347 nan 8.230 nan 0.000 0.438 145 D N -0.006 120.356 120.400 -0.063 0.000 2.325 145 D HA 0.117 4.783 4.640 0.044 0.000 0.225 145 D C 1.473 177.748 176.300 -0.042 0.000 1.096 145 D CA 0.777 54.753 54.000 -0.039 0.000 0.844 145 D CB 0.472 41.257 40.800 -0.026 0.000 0.925 145 D HN 0.328 nan 8.370 nan 0.000 0.513 146 G N 1.620 110.392 108.800 -0.047 0.000 2.143 146 G HA2 -0.353 3.633 3.960 0.044 0.000 0.248 146 G HA3 -0.353 3.633 3.960 0.044 0.000 0.248 146 G C 0.641 175.509 174.900 -0.052 0.000 0.991 146 G CA -0.280 44.795 45.100 -0.043 0.000 0.689 146 G HN 0.373 nan 8.290 nan 0.000 0.522 147 R N -0.817 119.645 120.500 -0.063 0.000 3.130 147 R HA 0.403 4.769 4.340 0.044 0.000 0.348 147 R C 1.503 177.731 176.300 -0.119 0.000 1.241 147 R CA 0.087 56.127 56.100 -0.100 0.000 1.141 147 R CB -0.213 30.020 30.300 -0.112 0.000 1.453 147 R HN 0.297 nan 8.270 nan 0.000 0.590 148 c N -0.391 118.178 118.600 -0.052 0.000 2.485 148 c HA 0.026 4.623 4.570 0.044 0.000 0.277 148 c C 2.373 176.447 174.090 -0.028 0.000 1.376 148 c CA 0.904 57.257 56.329 0.040 0.000 1.759 148 c CB -0.281 42.258 42.510 0.047 0.000 1.970 148 c HN 0.574 nan 8.230 nan 0.000 0.509 149 S N 0.888 116.530 115.700 -0.096 0.000 2.447 149 S HA -0.199 4.297 4.470 0.044 0.000 0.233 149 S C 1.900 176.392 174.600 -0.180 0.000 1.006 149 S CA 1.437 59.578 58.200 -0.098 0.000 0.957 149 S CB -0.413 62.740 63.200 -0.079 0.000 0.773 149 S HN 0.898 nan 8.310 nan 0.000 0.507 150 Q N 0.164 119.749 119.800 -0.358 0.000 2.234 150 Q HA -0.147 4.219 4.340 0.044 0.000 0.206 150 Q C 0.993 176.709 176.000 -0.474 0.000 0.980 150 Q CA 1.537 57.059 55.803 -0.469 0.000 0.869 150 Q CB -0.587 27.767 28.738 -0.639 0.000 0.912 150 Q HN 0.568 nan 8.270 nan 0.000 0.436 151 F N 1.331 121.244 119.950 -0.060 0.000 2.789 151 F HA 0.256 4.809 4.527 0.043 0.000 0.300 151 F C 1.118 176.870 175.800 -0.081 0.000 1.132 151 F CA -0.343 57.605 58.000 -0.086 0.000 1.404 151 F CB 0.046 38.985 39.000 -0.101 0.000 1.114 151 F HN -0.105 nan 8.300 nan 0.000 0.584 152 S N 0.000 115.726 115.700 0.043 0.000 2.498 152 S HA 0.000 4.496 4.470 0.044 0.000 0.327 152 S CA 0.000 58.211 58.200 0.018 0.000 1.107 152 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517