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 1bz4_1_A DATA FIRST_RESID 22 DATA SEQUENCE SGQRWELALG RFWDYLRWVQ TLSEQVQEEL LSSQVTQELR ALMDETMKEL DATA SEQUENCE KAYKSELEEQ LTPVAEETRA RLSKELQAAQ ARLGADMEDV CGRLVQYRGE DATA SEQUENCE VQAMLGQSTE ELRVRLASHL RKLRKRLLRD ADDLQKRLAV YQAG 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.543 174.600 -0.095 0.000 1.055 22 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 22 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 23 G N 1.616 110.327 108.800 -0.149 0.000 2.221 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.265 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.265 23 G C -0.061 174.732 174.900 -0.178 0.000 1.041 23 G CA 0.255 45.264 45.100 -0.152 0.000 0.807 23 G HN 0.630 nan 8.290 nan 0.000 0.502 24 Q N -0.765 118.868 119.800 -0.278 0.000 2.417 24 Q HA 0.327 4.666 4.340 -0.001 0.000 0.241 24 Q C 1.873 177.700 176.000 -0.289 0.000 1.008 24 Q CA -0.232 55.387 55.803 -0.306 0.000 0.901 24 Q CB 0.390 28.813 28.738 -0.525 0.000 1.259 24 Q HN 0.556 nan 8.270 nan 0.000 0.489 25 R N 0.952 121.359 120.500 -0.154 0.000 2.096 25 R HA -0.166 4.174 4.340 -0.001 0.000 0.240 25 R C 2.140 178.398 176.300 -0.071 0.000 1.139 25 R CA 2.116 58.174 56.100 -0.070 0.000 0.952 25 R CB -0.344 29.969 30.300 0.022 0.000 0.854 25 R HN 0.798 nan 8.270 nan 0.000 0.436 26 W N 1.767 122.968 121.300 -0.165 0.000 2.392 26 W HA -0.127 4.533 4.660 0.000 0.000 0.279 26 W C 0.682 177.133 176.519 -0.114 0.000 1.225 26 W CA 0.922 58.190 57.345 -0.128 0.000 1.233 26 W CB -0.350 29.023 29.460 -0.146 0.000 1.122 26 W HN 0.145 nan 8.180 nan 0.000 0.561 27 E N 1.063 120.579 120.200 -1.140 0.000 2.107 27 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 27 E C 2.482 178.791 176.600 -0.485 0.000 0.982 27 E CA 1.261 56.986 56.400 -1.125 0.000 0.809 27 E CB -0.344 28.739 29.700 -1.028 0.000 0.756 27 E HN 0.281 nan 8.360 nan 0.000 0.459 28 L N 0.411 121.447 121.223 -0.311 0.000 2.156 28 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 28 L C 2.529 179.360 176.870 -0.065 0.000 1.095 28 L CA 0.745 55.496 54.840 -0.149 0.000 0.770 28 L CB -0.417 41.579 42.059 -0.105 0.000 0.914 28 L HN 0.147 nan 8.230 nan 0.000 0.439 29 A N 0.272 123.063 122.820 -0.048 0.000 1.873 29 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 29 A C 2.193 179.831 177.584 0.090 0.000 1.186 29 A CA 1.435 53.496 52.037 0.041 0.000 0.616 29 A CB -0.639 18.405 19.000 0.075 0.000 0.823 29 A HN 0.310 nan 8.150 nan 0.000 0.442 30 L N 0.289 121.536 121.223 0.039 0.000 2.083 30 L HA -0.009 4.330 4.340 -0.001 0.000 0.209 30 L C 2.314 179.293 176.870 0.181 0.000 1.083 30 L CA 2.193 57.096 54.840 0.104 0.000 0.752 30 L CB -0.980 41.067 42.059 -0.020 0.000 0.899 30 L HN 0.295 nan 8.230 nan 0.000 0.433 31 G N -0.771 108.064 108.800 0.057 0.000 2.422 31 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.218 31 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.218 31 G C 1.755 176.785 174.900 0.216 0.000 1.146 31 G CA 0.727 45.898 45.100 0.119 0.000 0.769 31 G HN 0.406 nan 8.290 nan 0.000 0.547 32 R N -0.973 119.630 120.500 0.172 0.000 2.115 32 R HA 0.063 4.402 4.340 -0.001 0.000 0.226 32 R C 2.257 178.700 176.300 0.238 0.000 1.100 32 R CA 0.893 57.094 56.100 0.168 0.000 0.980 32 R CB -0.425 29.945 30.300 0.115 0.000 0.875 32 R HN 0.450 nan 8.270 nan 0.000 0.445 33 F N 0.628 120.670 119.950 0.153 0.000 2.113 33 F HA -0.217 4.310 4.527 0.000 0.000 0.297 33 F C 2.176 178.133 175.800 0.262 0.000 1.103 33 F CA 1.307 59.407 58.000 0.166 0.000 1.248 33 F CB -0.249 38.842 39.000 0.151 0.000 0.999 33 F HN 0.108 nan 8.300 nan 0.000 0.475 34 W N 1.494 122.953 121.300 0.264 0.000 2.358 34 W HA -0.231 4.429 4.660 -0.001 0.000 0.303 34 W C 1.670 178.228 176.519 0.065 0.000 1.208 34 W CA 1.889 59.331 57.345 0.161 0.000 1.274 34 W CB -0.407 29.149 29.460 0.159 0.000 1.138 34 W HN 0.075 nan 8.180 nan 0.000 0.515 35 D N -0.712 119.784 120.400 0.161 0.000 2.117 35 D HA -0.205 4.434 4.640 -0.001 0.000 0.198 35 D C 1.707 178.004 176.300 -0.004 0.000 0.982 35 D CA 1.419 55.439 54.000 0.034 0.000 0.828 35 D CB -0.941 39.906 40.800 0.078 0.000 0.967 35 D HN 0.179 nan 8.370 nan 0.000 0.464 36 Y N 0.798 121.044 120.300 -0.090 0.000 2.181 36 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 36 Y C 2.071 177.923 175.900 -0.079 0.000 1.146 36 Y CA 0.973 59.038 58.100 -0.059 0.000 1.164 36 Y CB -0.342 38.052 38.460 -0.110 0.000 0.982 36 Y HN -0.061 nan 8.280 nan 0.000 0.515 37 L N 0.877 122.061 121.223 -0.066 0.000 2.131 37 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 37 L C 2.542 179.243 176.870 -0.282 0.000 1.092 37 L CA 1.895 56.602 54.840 -0.222 0.000 0.759 37 L CB -0.873 40.944 42.059 -0.403 0.000 0.903 37 L HN 0.250 nan 8.230 nan 0.000 0.435 38 R N -1.733 118.557 120.500 -0.350 0.000 2.096 38 R HA -0.252 4.088 4.340 -0.001 0.000 0.235 38 R C 2.232 178.439 176.300 -0.155 0.000 1.127 38 R CA 1.837 57.739 56.100 -0.330 0.000 0.968 38 R CB -0.695 29.401 30.300 -0.339 0.000 0.861 38 R HN 0.552 nan 8.270 nan 0.000 0.440 39 W N 0.389 121.508 121.300 -0.302 0.000 2.379 39 W HA -0.133 4.526 4.660 -0.002 0.000 0.307 39 W C 1.625 177.975 176.519 -0.281 0.000 1.200 39 W CA 1.211 58.381 57.345 -0.291 0.000 1.297 39 W CB -0.513 28.720 29.460 -0.379 0.000 1.140 39 W HN -0.127 nan 8.180 nan 0.000 0.507 40 V N 1.223 120.900 119.914 -0.394 0.000 2.392 40 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 40 V C 2.391 178.223 176.094 -0.435 0.000 1.059 40 V CA 2.420 64.391 62.300 -0.548 0.000 1.051 40 V CB -1.218 30.441 31.823 -0.274 0.000 0.658 40 V HN 0.318 nan 8.190 nan 0.000 0.455 41 Q N 0.925 120.535 119.800 -0.317 0.000 2.181 41 Q HA -0.223 4.116 4.340 -0.001 0.000 0.205 41 Q C 2.185 178.033 176.000 -0.254 0.000 0.980 41 Q CA 2.501 58.149 55.803 -0.258 0.000 0.862 41 Q CB -0.614 27.992 28.738 -0.220 0.000 0.905 41 Q HN 0.809 nan 8.270 nan 0.000 0.429 42 T N -2.011 112.372 114.554 -0.285 0.000 2.881 42 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 42 T C 1.035 175.575 174.700 -0.267 0.000 1.068 42 T CA 0.874 62.829 62.100 -0.242 0.000 1.131 42 T CB -0.439 68.296 68.868 -0.221 0.000 0.871 42 T HN 0.466 nan 8.240 nan 0.000 0.479 43 L N 1.841 122.842 121.223 -0.369 0.000 3.678 43 L HA -0.202 4.137 4.340 -0.001 0.000 0.425 43 L C 0.867 177.575 176.870 -0.270 0.000 1.240 43 L CA 0.005 54.642 54.840 -0.337 0.000 0.876 43 L CB -2.614 39.288 42.059 -0.262 0.000 1.766 43 L HN 0.715 nan 8.230 nan 0.000 0.917 44 S N -1.709 113.801 115.700 -0.316 0.000 2.617 44 S HA 0.184 4.653 4.470 -0.001 0.000 0.255 44 S C 1.308 175.812 174.600 -0.159 0.000 1.318 44 S CA -0.343 57.740 58.200 -0.196 0.000 0.978 44 S CB 1.166 64.272 63.200 -0.156 0.000 0.961 44 S HN 0.286 nan 8.310 nan 0.000 0.582 45 E N 0.363 120.516 120.200 -0.078 0.000 2.070 45 E HA -0.206 4.143 4.350 -0.001 0.000 0.197 45 E C 2.063 178.639 176.600 -0.039 0.000 1.004 45 E CA 1.753 58.126 56.400 -0.046 0.000 0.805 45 E CB -0.599 29.093 29.700 -0.014 0.000 0.744 45 E HN 0.795 nan 8.360 nan 0.000 0.451 46 Q N 0.631 120.428 119.800 -0.004 0.000 2.167 46 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 46 Q C 2.140 178.116 176.000 -0.040 0.000 0.970 46 Q CA 0.936 56.774 55.803 0.059 0.000 0.855 46 Q CB -0.203 28.666 28.738 0.218 0.000 0.911 46 Q HN 0.092 nan 8.270 nan 0.000 0.438 47 V N 0.533 120.259 119.914 -0.313 0.000 2.295 47 V HA -0.288 3.831 4.120 -0.001 0.000 0.246 47 V C 2.248 178.179 176.094 -0.272 0.000 1.049 47 V CA 2.165 64.107 62.300 -0.596 0.000 1.024 47 V CB -0.590 30.682 31.823 -0.918 0.000 0.648 47 V HN 0.458 nan 8.190 nan 0.000 0.447 48 Q N -0.585 119.103 119.800 -0.187 0.000 2.181 48 Q HA -0.291 4.049 4.340 -0.001 0.000 0.205 48 Q C 2.274 178.274 176.000 -0.000 0.000 0.980 48 Q CA 1.971 57.736 55.803 -0.064 0.000 0.862 48 Q CB -0.121 28.595 28.738 -0.037 0.000 0.905 48 Q HN 0.657 nan 8.270 nan 0.000 0.429 49 E N 1.174 121.368 120.200 -0.009 0.000 2.028 49 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 49 E C 1.420 178.043 176.600 0.039 0.000 0.988 49 E CA 1.302 57.715 56.400 0.022 0.000 0.799 49 E CB 0.103 29.822 29.700 0.031 0.000 0.755 49 E HN 0.296 nan 8.360 nan 0.000 0.447 50 E N -0.136 120.092 120.200 0.046 0.000 2.338 50 E HA -0.110 4.239 4.350 -0.001 0.000 0.197 50 E C 1.994 178.636 176.600 0.070 0.000 1.007 50 E CA 0.377 56.825 56.400 0.081 0.000 0.849 50 E CB -0.015 29.776 29.700 0.152 0.000 0.774 50 E HN 0.326 nan 8.360 nan 0.000 0.506 51 L N 0.443 121.693 121.223 0.044 0.000 2.240 51 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 51 L C 2.072 179.010 176.870 0.113 0.000 1.106 51 L CA 0.518 55.407 54.840 0.081 0.000 0.793 51 L CB 0.019 42.130 42.059 0.088 0.000 0.927 51 L HN 0.206 nan 8.230 nan 0.000 0.446 52 L N -1.105 120.167 121.223 0.083 0.000 2.418 52 L HA 0.022 4.361 4.340 -0.001 0.000 0.218 52 L C 1.502 178.394 176.870 0.036 0.000 1.125 52 L CA 0.053 54.921 54.840 0.046 0.000 0.835 52 L CB -0.226 41.847 42.059 0.023 0.000 0.953 52 L HN 0.311 nan 8.230 nan 0.000 0.454 53 S N -1.250 114.478 115.700 0.048 0.000 2.745 53 S HA 0.201 4.670 4.470 -0.001 0.000 0.292 53 S C 0.836 175.468 174.600 0.053 0.000 1.127 53 S CA -0.048 58.179 58.200 0.044 0.000 1.007 53 S CB 1.565 64.794 63.200 0.049 0.000 1.165 53 S HN 0.141 nan 8.310 nan 0.000 0.544 54 S N -1.182 114.548 115.700 0.050 0.000 2.583 54 S HA 0.147 4.616 4.470 -0.001 0.000 0.239 54 S C 1.268 175.906 174.600 0.063 0.000 0.966 54 S CA -0.073 58.159 58.200 0.053 0.000 0.973 54 S CB -0.340 62.884 63.200 0.040 0.000 0.794 54 S HN 0.764 nan 8.310 nan 0.000 0.463 55 Q N 1.025 120.874 119.800 0.080 0.000 2.084 55 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 55 Q C 1.674 177.757 176.000 0.139 0.000 0.978 55 Q CA 1.898 57.763 55.803 0.103 0.000 0.844 55 Q CB -0.261 28.550 28.738 0.123 0.000 0.898 55 Q HN 0.509 nan 8.270 nan 0.000 0.426 56 V N 0.851 120.867 119.914 0.170 0.000 2.295 56 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 56 V C 2.488 178.644 176.094 0.103 0.000 1.049 56 V CA 2.187 64.629 62.300 0.237 0.000 1.024 56 V CB -0.931 31.015 31.823 0.205 0.000 0.648 56 V HN 0.696 nan 8.190 nan 0.000 0.447 57 T N -2.143 112.454 114.554 0.071 0.000 2.867 57 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 57 T C 1.752 176.464 174.700 0.020 0.000 1.057 57 T CA 1.228 63.354 62.100 0.042 0.000 1.136 57 T CB -0.260 68.637 68.868 0.048 0.000 0.874 57 T HN 0.520 nan 8.240 nan 0.000 0.466 58 Q N 0.968 120.781 119.800 0.022 0.000 2.049 58 Q HA -0.055 4.284 4.340 -0.001 0.000 0.198 58 Q C 2.441 178.425 176.000 -0.027 0.000 0.971 58 Q CA 1.392 57.201 55.803 0.010 0.000 0.833 58 Q CB -0.136 28.616 28.738 0.023 0.000 0.896 58 Q HN 0.674 nan 8.270 nan 0.000 0.434 59 E N 0.514 120.674 120.200 -0.067 0.000 2.204 59 E HA -0.103 4.246 4.350 -0.001 0.000 0.194 59 E C 1.990 178.396 176.600 -0.322 0.000 0.989 59 E CA 0.489 56.780 56.400 -0.182 0.000 0.824 59 E CB 0.103 29.684 29.700 -0.199 0.000 0.756 59 E HN 0.282 nan 8.360 nan 0.000 0.477 60 L N 0.278 121.320 121.223 -0.302 0.000 2.131 60 L HA -0.099 4.241 4.340 -0.001 0.000 0.206 60 L C 2.656 179.582 176.870 0.093 0.000 1.087 60 L CA 0.790 55.508 54.840 -0.203 0.000 0.767 60 L CB -0.147 41.832 42.059 -0.132 0.000 0.917 60 L HN 0.044 nan 8.230 nan 0.000 0.441 61 R N 0.258 120.790 120.500 0.054 0.000 2.092 61 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 61 R C 2.290 178.623 176.300 0.055 0.000 1.119 61 R CA 1.283 57.427 56.100 0.074 0.000 0.970 61 R CB -0.166 30.160 30.300 0.043 0.000 0.864 61 R HN 0.287 nan 8.270 nan 0.000 0.440 62 A N 1.034 123.868 122.820 0.023 0.000 1.902 62 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 62 A C 2.146 179.757 177.584 0.044 0.000 1.181 62 A CA 1.277 53.326 52.037 0.019 0.000 0.623 62 A CB -0.547 18.451 19.000 -0.004 0.000 0.818 62 A HN 0.364 nan 8.150 nan 0.000 0.443 63 L N -1.183 120.082 121.223 0.070 0.000 2.141 63 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 63 L C 2.786 179.765 176.870 0.182 0.000 1.094 63 L CA 1.471 56.402 54.840 0.151 0.000 0.763 63 L CB -0.383 41.799 42.059 0.205 0.000 0.908 63 L HN 0.584 nan 8.230 nan 0.000 0.437 64 M N -0.185 119.511 119.600 0.160 0.000 2.156 64 M HA -0.191 4.288 4.480 -0.001 0.000 0.264 64 M C 1.630 177.913 176.300 -0.028 0.000 1.067 64 M CA 1.811 57.080 55.300 -0.052 0.000 1.131 64 M CB -0.116 32.448 32.600 -0.060 0.000 1.368 64 M HN 0.150 nan 8.290 nan 0.000 0.416 65 D N 0.595 121.002 120.400 0.012 0.000 2.097 65 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 65 D C 1.800 178.111 176.300 0.018 0.000 0.989 65 D CA 1.647 55.652 54.000 0.008 0.000 0.827 65 D CB -0.418 40.391 40.800 0.015 0.000 0.966 65 D HN 0.587 nan 8.370 nan 0.000 0.456 66 E N -0.035 120.186 120.200 0.035 0.000 2.110 66 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 66 E C 1.633 178.271 176.600 0.062 0.000 0.988 66 E CA 1.317 57.745 56.400 0.047 0.000 0.804 66 E CB 0.136 29.869 29.700 0.054 0.000 0.745 66 E HN 0.124 nan 8.360 nan 0.000 0.458 67 T N 1.060 115.652 114.554 0.064 0.000 2.708 67 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 67 T C 1.780 176.531 174.700 0.085 0.000 1.037 67 T CA 1.424 63.586 62.100 0.104 0.000 1.146 67 T CB -0.062 68.848 68.868 0.071 0.000 0.865 67 T HN 0.182 nan 8.240 nan 0.000 0.435 68 M N 1.072 120.679 119.600 0.013 0.000 2.175 68 M HA 0.031 4.510 4.480 -0.001 0.000 0.264 68 M C 2.204 178.497 176.300 -0.013 0.000 1.063 68 M CA 1.280 56.564 55.300 -0.027 0.000 1.119 68 M CB -0.990 31.583 32.600 -0.045 0.000 1.377 68 M HN 0.182 nan 8.290 nan 0.000 0.415 69 K N 0.348 120.756 120.400 0.013 0.000 2.002 69 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 69 K C 1.820 178.444 176.600 0.041 0.000 1.048 69 K CA 1.211 57.510 56.287 0.020 0.000 0.930 69 K CB 0.119 32.635 32.500 0.027 0.000 0.714 69 K HN 0.217 nan 8.250 nan 0.000 0.438 70 E N 0.860 121.106 120.200 0.076 0.000 2.150 70 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 70 E C 1.968 178.647 176.600 0.133 0.000 0.985 70 E CA 0.496 56.971 56.400 0.124 0.000 0.814 70 E CB -0.192 29.608 29.700 0.166 0.000 0.752 70 E HN 0.181 nan 8.360 nan 0.000 0.466 71 L N 1.804 123.058 121.223 0.051 0.000 2.017 71 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 71 L C 2.262 179.066 176.870 -0.111 0.000 1.073 71 L CA 1.874 56.613 54.840 -0.168 0.000 0.745 71 L CB -0.525 41.345 42.059 -0.316 0.000 0.894 71 L HN -0.036 nan 8.230 nan 0.000 0.432 72 K N -1.012 119.348 120.400 -0.066 0.000 2.057 72 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 72 K C 1.955 178.548 176.600 -0.013 0.000 1.049 72 K CA 1.245 57.498 56.287 -0.056 0.000 0.931 72 K CB -0.150 32.325 32.500 -0.042 0.000 0.714 72 K HN 0.412 nan 8.250 nan 0.000 0.440 73 A N 0.184 123.024 122.820 0.035 0.000 1.930 73 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 73 A C 2.005 179.650 177.584 0.102 0.000 1.175 73 A CA 1.200 53.274 52.037 0.062 0.000 0.627 73 A CB -0.750 18.299 19.000 0.081 0.000 0.815 73 A HN 0.548 nan 8.150 nan 0.000 0.443 74 Y N 0.598 120.892 120.300 -0.010 0.000 2.200 74 Y HA -0.154 4.396 4.550 0.001 0.000 0.290 74 Y C 2.321 178.210 175.900 -0.018 0.000 1.137 74 Y CA 2.112 60.218 58.100 0.011 0.000 1.163 74 Y CB -0.337 38.139 38.460 0.027 0.000 0.988 74 Y HN 0.324 nan 8.280 nan 0.000 0.518 75 K N -0.684 119.643 120.400 -0.122 0.000 2.026 75 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 75 K C 2.576 179.105 176.600 -0.119 0.000 1.048 75 K CA 1.565 57.731 56.287 -0.201 0.000 0.929 75 K CB -0.509 31.877 32.500 -0.190 0.000 0.713 75 K HN 0.303 nan 8.250 nan 0.000 0.439 76 S N 0.458 116.116 115.700 -0.069 0.000 2.383 76 S HA -0.171 4.298 4.470 -0.001 0.000 0.229 76 S C 1.656 176.233 174.600 -0.039 0.000 1.030 76 S CA 1.548 59.728 58.200 -0.035 0.000 1.002 76 S CB -0.201 62.989 63.200 -0.017 0.000 0.829 76 S HN 0.394 nan 8.310 nan 0.000 0.467 77 E N 0.299 120.463 120.200 -0.059 0.000 2.107 77 E HA 0.018 4.368 4.350 -0.001 0.000 0.191 77 E C 2.112 178.654 176.600 -0.096 0.000 0.982 77 E CA 0.838 57.205 56.400 -0.054 0.000 0.809 77 E CB -0.178 29.513 29.700 -0.015 0.000 0.756 77 E HN 0.485 nan 8.360 nan 0.000 0.459 78 L N 0.948 122.058 121.223 -0.187 0.000 2.083 78 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 78 L C 1.881 178.712 176.870 -0.065 0.000 1.083 78 L CA 1.165 55.905 54.840 -0.166 0.000 0.752 78 L CB -0.221 41.712 42.059 -0.209 0.000 0.899 78 L HN 0.112 nan 8.230 nan 0.000 0.433 79 E N -0.421 119.768 120.200 -0.019 0.000 2.515 79 E HA -0.149 4.201 4.350 -0.001 0.000 0.201 79 E C 1.581 178.155 176.600 -0.044 0.000 1.071 79 E CA 0.179 56.569 56.400 -0.017 0.000 0.880 79 E CB 0.193 29.914 29.700 0.036 0.000 0.828 79 E HN 0.359 nan 8.360 nan 0.000 0.540 80 E N 0.151 120.325 120.200 -0.044 0.000 2.400 80 E HA -0.009 4.340 4.350 -0.001 0.000 0.195 80 E C 0.345 176.919 176.600 -0.043 0.000 1.012 80 E CA 0.530 56.908 56.400 -0.036 0.000 0.875 80 E CB 0.473 30.158 29.700 -0.025 0.000 0.859 80 E HN 0.295 nan 8.360 nan 0.000 0.498 81 Q N 0.864 120.630 119.800 -0.056 0.000 2.656 81 Q HA 0.328 4.667 4.340 -0.001 0.000 0.389 81 Q C -0.300 175.651 176.000 -0.083 0.000 0.883 81 Q CA -0.096 55.673 55.803 -0.056 0.000 1.056 81 Q CB 0.963 29.678 28.738 -0.039 0.000 1.391 81 Q HN 0.080 nan 8.270 nan 0.000 0.399 82 L N 0.419 121.578 121.223 -0.106 0.000 2.360 82 L HA 0.466 4.806 4.340 -0.001 0.000 0.271 82 L C 0.547 177.346 176.870 -0.117 0.000 1.057 82 L CA -0.561 54.187 54.840 -0.154 0.000 0.803 82 L CB 1.339 43.272 42.059 -0.210 0.000 1.207 82 L HN 0.002 nan 8.230 nan 0.000 0.445 83 T N 2.503 116.982 114.554 -0.126 0.000 2.780 83 T HA 0.275 4.624 4.350 -0.001 0.000 0.294 83 T C -2.353 172.291 174.700 -0.093 0.000 0.949 83 T CA -0.911 61.136 62.100 -0.089 0.000 1.074 83 T CB 0.860 69.682 68.868 -0.078 0.000 0.910 83 T HN 0.302 nan 8.240 nan 0.000 0.501 84 P HA 0.300 nan 4.420 nan 0.000 0.276 84 P C -0.572 176.697 177.300 -0.052 0.000 1.253 84 P CA -0.353 62.711 63.100 -0.060 0.000 0.766 84 P CB 0.435 32.108 31.700 -0.045 0.000 0.845 85 V N 0.051 119.933 119.914 -0.053 0.000 3.156 85 V HA 0.900 5.020 4.120 -0.001 0.000 0.311 85 V C -0.203 175.872 176.094 -0.031 0.000 1.208 85 V CA -1.791 60.485 62.300 -0.041 0.000 1.063 85 V CB 1.209 33.006 31.823 -0.044 0.000 1.098 85 V HN 0.513 nan 8.190 nan 0.000 0.452 86 A N 0.402 123.209 122.820 -0.022 0.000 2.540 86 A HA 0.229 4.548 4.320 -0.001 0.000 0.239 86 A C 1.220 178.795 177.584 -0.015 0.000 1.061 86 A CA 0.378 52.405 52.037 -0.016 0.000 0.758 86 A CB -0.120 18.873 19.000 -0.011 0.000 0.991 86 A HN 1.011 nan 8.150 nan 0.000 0.502 87 E N 1.427 121.620 120.200 -0.013 0.000 2.147 87 E HA -0.281 4.068 4.350 -0.001 0.000 0.199 87 E C 1.791 178.388 176.600 -0.004 0.000 1.005 87 E CA 2.111 58.505 56.400 -0.010 0.000 0.810 87 E CB 0.011 29.706 29.700 -0.008 0.000 0.736 87 E HN 0.966 nan 8.360 nan 0.000 0.460 88 E N -0.220 119.978 120.200 -0.003 0.000 2.047 88 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 88 E C 2.057 178.660 176.600 0.004 0.000 0.987 88 E CA 2.373 58.774 56.400 0.000 0.000 0.799 88 E CB -0.918 28.782 29.700 -0.001 0.000 0.752 88 E HN 0.165 nan 8.360 nan 0.000 0.449 89 T N -1.532 113.023 114.554 0.001 0.000 2.951 89 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 89 T C 2.011 176.720 174.700 0.013 0.000 1.073 89 T CA 1.144 63.247 62.100 0.006 0.000 1.134 89 T CB -0.253 68.615 68.868 -0.000 0.000 0.884 89 T HN 0.158 nan 8.240 nan 0.000 0.479 90 R N 1.569 122.071 120.500 0.003 0.000 2.062 90 R HA 0.342 4.681 4.340 -0.001 0.000 0.229 90 R C 2.579 178.907 176.300 0.047 0.000 1.128 90 R CA 1.736 57.841 56.100 0.008 0.000 0.960 90 R CB -1.345 28.942 30.300 -0.022 0.000 0.855 90 R HN 0.430 nan 8.270 nan 0.000 0.432 91 A N 0.749 123.585 122.820 0.028 0.000 1.978 91 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 91 A C 2.276 179.879 177.584 0.031 0.000 1.170 91 A CA 1.684 53.738 52.037 0.028 0.000 0.636 91 A CB -0.594 18.414 19.000 0.013 0.000 0.810 91 A HN 0.426 nan 8.150 nan 0.000 0.448 92 R N -0.404 120.114 120.500 0.030 0.000 2.073 92 R HA 0.045 4.384 4.340 -0.001 0.000 0.229 92 R C 1.897 178.221 176.300 0.039 0.000 1.120 92 R CA 1.173 57.288 56.100 0.025 0.000 0.967 92 R CB -0.343 29.969 30.300 0.019 0.000 0.862 92 R HN 0.497 nan 8.270 nan 0.000 0.436 93 L N 0.283 121.551 121.223 0.076 0.000 2.131 93 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 93 L C 2.586 179.519 176.870 0.106 0.000 1.092 93 L CA 1.331 56.246 54.840 0.126 0.000 0.759 93 L CB -0.380 41.813 42.059 0.223 0.000 0.903 93 L HN 0.296 nan 8.230 nan 0.000 0.435 94 S N -0.239 115.537 115.700 0.125 0.000 2.406 94 S HA -0.186 4.284 4.470 -0.001 0.000 0.228 94 S C 2.024 176.596 174.600 -0.045 0.000 1.020 94 S CA 1.174 59.392 58.200 0.031 0.000 0.965 94 S CB 0.058 63.312 63.200 0.090 0.000 0.798 94 S HN 0.325 nan 8.310 nan 0.000 0.488 95 K N 0.421 120.811 120.400 -0.017 0.000 2.116 95 K HA 0.035 4.354 4.320 -0.001 0.000 0.203 95 K C 2.025 178.598 176.600 -0.045 0.000 1.052 95 K CA 1.193 57.462 56.287 -0.030 0.000 0.952 95 K CB -0.099 32.393 32.500 -0.013 0.000 0.729 95 K HN 0.407 nan 8.250 nan 0.000 0.446 96 E N 0.423 120.600 120.200 -0.037 0.000 2.072 96 E HA -0.179 4.170 4.350 -0.001 0.000 0.191 96 E C 1.869 178.419 176.600 -0.083 0.000 0.985 96 E CA 0.806 57.180 56.400 -0.043 0.000 0.801 96 E CB 0.013 29.702 29.700 -0.019 0.000 0.750 96 E HN 0.138 nan 8.360 nan 0.000 0.452 97 L N 1.193 122.335 121.223 -0.135 0.000 2.093 97 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 97 L C 2.078 178.832 176.870 -0.195 0.000 1.085 97 L CA 1.714 56.421 54.840 -0.221 0.000 0.755 97 L CB -0.278 41.522 42.059 -0.431 0.000 0.904 97 L HN 0.066 nan 8.230 nan 0.000 0.435 98 Q N -0.735 118.970 119.800 -0.158 0.000 2.167 98 Q HA -0.095 4.244 4.340 -0.001 0.000 0.202 98 Q C 2.203 178.142 176.000 -0.102 0.000 0.970 98 Q CA 1.483 57.209 55.803 -0.129 0.000 0.855 98 Q CB -0.257 28.423 28.738 -0.096 0.000 0.911 98 Q HN 0.659 nan 8.270 nan 0.000 0.438 99 A N 0.871 123.641 122.820 -0.083 0.000 1.929 99 A HA -0.007 4.313 4.320 -0.001 0.000 0.216 99 A C 2.300 179.844 177.584 -0.067 0.000 1.176 99 A CA 1.495 53.495 52.037 -0.062 0.000 0.628 99 A CB -0.495 18.478 19.000 -0.045 0.000 0.816 99 A HN 0.348 nan 8.150 nan 0.000 0.444 100 A N -0.978 121.793 122.820 -0.082 0.000 1.972 100 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 100 A C 2.148 179.670 177.584 -0.103 0.000 1.169 100 A CA 1.632 53.621 52.037 -0.081 0.000 0.635 100 A CB -0.485 18.462 19.000 -0.088 0.000 0.810 100 A HN 0.629 nan 8.150 nan 0.000 0.446 101 Q N -0.828 118.889 119.800 -0.138 0.000 2.046 101 Q HA -0.120 4.219 4.340 -0.001 0.000 0.200 101 Q C 2.426 178.359 176.000 -0.112 0.000 0.975 101 Q CA 1.326 57.033 55.803 -0.161 0.000 0.836 101 Q CB -0.307 28.320 28.738 -0.185 0.000 0.896 101 Q HN 0.663 nan 8.270 nan 0.000 0.428 102 A N 0.839 123.606 122.820 -0.088 0.000 1.908 102 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 102 A C 2.002 179.556 177.584 -0.050 0.000 1.181 102 A CA 1.624 53.622 52.037 -0.064 0.000 0.627 102 A CB -0.507 18.462 19.000 -0.051 0.000 0.818 102 A HN 0.255 nan 8.150 nan 0.000 0.445 103 R N -1.272 119.200 120.500 -0.046 0.000 2.083 103 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 103 R C 2.092 178.376 176.300 -0.026 0.000 1.137 103 R CA 1.621 57.705 56.100 -0.028 0.000 0.951 103 R CB -0.475 29.812 30.300 -0.022 0.000 0.851 103 R HN 0.497 nan 8.270 nan 0.000 0.434 104 L N -0.189 121.008 121.223 -0.043 0.000 2.017 104 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 104 L C 2.158 178.986 176.870 -0.070 0.000 1.073 104 L CA 2.304 57.117 54.840 -0.046 0.000 0.745 104 L CB -0.960 41.066 42.059 -0.055 0.000 0.894 104 L HN 0.279 nan 8.230 nan 0.000 0.432 105 G N -1.335 107.419 108.800 -0.077 0.000 2.418 105 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 105 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 105 G C 1.597 176.467 174.900 -0.050 0.000 1.158 105 G CA 0.778 45.831 45.100 -0.080 0.000 0.771 105 G HN 0.617 nan 8.290 nan 0.000 0.545 106 A N 0.927 123.729 122.820 -0.030 0.000 1.933 106 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 106 A C 2.087 179.677 177.584 0.009 0.000 1.175 106 A CA 2.078 54.110 52.037 -0.008 0.000 0.628 106 A CB -0.345 18.653 19.000 -0.004 0.000 0.814 106 A HN 0.284 nan 8.150 nan 0.000 0.444 107 D N -0.087 120.320 120.400 0.011 0.000 2.097 107 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 107 D C 2.070 178.410 176.300 0.066 0.000 0.989 107 D CA 1.500 55.527 54.000 0.046 0.000 0.827 107 D CB -0.400 40.434 40.800 0.056 0.000 0.966 107 D HN 0.482 nan 8.370 nan 0.000 0.456 108 M N 0.168 119.774 119.600 0.010 0.000 2.213 108 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 108 M C 2.029 178.387 176.300 0.097 0.000 1.062 108 M CA 1.025 56.344 55.300 0.031 0.000 1.105 108 M CB -0.163 32.254 32.600 -0.306 0.000 1.385 108 M HN -0.122 nan 8.290 nan 0.000 0.417 109 E N 1.062 121.286 120.200 0.039 0.000 2.072 109 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 109 E C 1.424 178.053 176.600 0.049 0.000 0.985 109 E CA 1.366 57.792 56.400 0.042 0.000 0.801 109 E CB -0.148 29.563 29.700 0.018 0.000 0.750 109 E HN 0.323 nan 8.360 nan 0.000 0.452 110 D N -0.690 119.737 120.400 0.046 0.000 2.144 110 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 110 D C 1.942 178.254 176.300 0.021 0.000 0.984 110 D CA 0.904 54.923 54.000 0.032 0.000 0.834 110 D CB -0.122 40.701 40.800 0.037 0.000 0.955 110 D HN 0.082 nan 8.370 nan 0.000 0.465 111 V N 0.396 120.348 119.914 0.063 0.000 2.261 111 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 111 V C 2.714 178.834 176.094 0.042 0.000 1.047 111 V CA 1.338 63.671 62.300 0.056 0.000 1.015 111 V CB -0.542 31.377 31.823 0.159 0.000 0.642 111 V HN 0.295 nan 8.190 nan 0.000 0.446 112 C N 0.815 120.166 119.300 0.084 0.000 2.401 112 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 112 C C 2.905 177.919 174.990 0.039 0.000 1.233 112 C CA 0.984 60.043 59.018 0.068 0.000 1.753 112 C CB -1.723 26.067 27.740 0.083 0.000 2.029 112 C HN 0.720 nan 8.230 nan 0.000 0.478 113 G N -0.124 108.694 108.800 0.030 0.000 2.408 113 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 113 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 113 G C 1.674 176.578 174.900 0.007 0.000 1.150 113 G CA 0.883 45.996 45.100 0.020 0.000 0.776 113 G HN 0.466 nan 8.290 nan 0.000 0.542 114 R N 0.425 120.909 120.500 -0.028 0.000 2.115 114 R HA 0.169 4.509 4.340 -0.001 0.000 0.230 114 R C 2.394 178.691 176.300 -0.006 0.000 1.111 114 R CA 0.872 56.933 56.100 -0.066 0.000 0.976 114 R CB -0.687 29.485 30.300 -0.212 0.000 0.870 114 R HN 0.405 nan 8.270 nan 0.000 0.445 115 L N -0.642 120.584 121.223 0.005 0.000 2.217 115 L HA -0.046 4.293 4.340 -0.001 0.000 0.211 115 L C 2.047 178.977 176.870 0.099 0.000 1.107 115 L CA 0.492 55.358 54.840 0.043 0.000 0.783 115 L CB -0.220 41.849 42.059 0.017 0.000 0.919 115 L HN -0.004 nan 8.230 nan 0.000 0.442 116 V N -0.292 119.661 119.914 0.066 0.000 2.453 116 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 116 V C 2.455 178.585 176.094 0.060 0.000 1.048 116 V CA 1.648 63.984 62.300 0.059 0.000 1.049 116 V CB -0.424 31.423 31.823 0.040 0.000 0.672 116 V HN 0.524 nan 8.190 nan 0.000 0.457 117 Q N -0.667 119.171 119.800 0.064 0.000 2.135 117 Q HA -0.281 4.058 4.340 -0.001 0.000 0.204 117 Q C 2.247 178.294 176.000 0.078 0.000 0.981 117 Q CA 2.275 58.114 55.803 0.060 0.000 0.856 117 Q CB -0.294 28.482 28.738 0.063 0.000 0.902 117 Q HN 0.740 nan 8.270 nan 0.000 0.425 118 Y N 1.085 121.379 120.300 -0.009 0.000 2.145 118 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 118 Y C 2.463 178.356 175.900 -0.011 0.000 1.145 118 Y CA 2.185 60.278 58.100 -0.012 0.000 1.148 118 Y CB -0.344 38.102 38.460 -0.024 0.000 0.981 118 Y HN 0.042 nan 8.280 nan 0.000 0.507 119 R N -0.137 120.352 120.500 -0.019 0.000 2.096 119 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 119 R C 2.399 178.613 176.300 -0.143 0.000 1.139 119 R CA 1.839 57.881 56.100 -0.098 0.000 0.952 119 R CB -0.990 29.318 30.300 0.014 0.000 0.854 119 R HN 0.559 nan 8.270 nan 0.000 0.436 120 G N 0.009 108.760 108.800 -0.083 0.000 2.403 120 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 120 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 120 G C 1.094 175.934 174.900 -0.099 0.000 1.154 120 G CA 0.452 45.510 45.100 -0.071 0.000 0.784 120 G HN 0.408 nan 8.290 nan 0.000 0.538 121 E N 0.033 120.158 120.200 -0.125 0.000 2.150 121 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 121 E C 2.700 179.190 176.600 -0.182 0.000 0.985 121 E CA 0.648 56.975 56.400 -0.121 0.000 0.814 121 E CB -0.043 29.608 29.700 -0.083 0.000 0.752 121 E HN 0.307 nan 8.360 nan 0.000 0.466 122 V N 1.544 121.266 119.914 -0.321 0.000 2.307 122 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 122 V C 2.404 178.398 176.094 -0.167 0.000 1.045 122 V CA 1.538 63.655 62.300 -0.305 0.000 1.024 122 V CB -0.403 31.146 31.823 -0.457 0.000 0.651 122 V HN 0.235 nan 8.190 nan 0.000 0.449 123 Q N -0.085 119.631 119.800 -0.141 0.000 2.096 123 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 123 Q C 2.380 178.341 176.000 -0.065 0.000 0.982 123 Q CA 1.995 57.747 55.803 -0.085 0.000 0.850 123 Q CB -0.709 27.988 28.738 -0.067 0.000 0.901 123 Q HN 0.657 nan 8.270 nan 0.000 0.422 124 A N 0.247 123.028 122.820 -0.066 0.000 2.125 124 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 124 A C 1.897 179.454 177.584 -0.044 0.000 1.156 124 A CA 0.956 52.965 52.037 -0.047 0.000 0.671 124 A CB -0.271 18.705 19.000 -0.041 0.000 0.794 124 A HN 0.216 nan 8.150 nan 0.000 0.459 125 M N -0.870 118.697 119.600 -0.056 0.000 2.562 125 M HA 0.148 4.627 4.480 -0.001 0.000 0.257 125 M C 0.473 176.752 176.300 -0.036 0.000 1.099 125 M CA 0.532 55.804 55.300 -0.046 0.000 1.099 125 M CB -1.097 31.469 32.600 -0.057 0.000 1.427 125 M HN 0.443 nan 8.290 nan 0.000 0.489 126 L N 0.647 121.847 121.223 -0.037 0.000 3.678 126 L HA -0.318 4.022 4.340 -0.001 0.000 0.425 126 L C 0.937 177.792 176.870 -0.025 0.000 1.240 126 L CA 0.270 55.093 54.840 -0.029 0.000 0.876 126 L CB -2.787 39.259 42.059 -0.022 0.000 1.766 126 L HN 0.633 nan 8.230 nan 0.000 0.917 127 G N -1.969 106.813 108.800 -0.030 0.000 2.213 127 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.236 127 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.236 127 G C 0.311 175.198 174.900 -0.021 0.000 0.991 127 G CA 0.356 45.441 45.100 -0.024 0.000 0.629 127 G HN 0.507 nan 8.290 nan 0.000 0.517 128 Q N 0.781 120.567 119.800 -0.023 0.000 2.524 128 Q HA 0.447 4.786 4.340 -0.001 0.000 0.246 128 Q C 0.953 176.943 176.000 -0.017 0.000 1.063 128 Q CA 0.501 56.294 55.803 -0.018 0.000 0.945 128 Q CB 0.637 29.364 28.738 -0.017 0.000 1.292 128 Q HN 0.384 nan 8.270 nan 0.000 0.518 129 S N 0.080 115.774 115.700 -0.010 0.000 2.558 129 S HA -0.025 4.444 4.470 -0.001 0.000 0.293 129 S C 0.707 175.307 174.600 -0.001 0.000 1.292 129 S CA 0.296 58.494 58.200 -0.004 0.000 1.063 129 S CB 0.243 63.443 63.200 -0.001 0.000 0.831 129 S HN 0.708 nan 8.310 nan 0.000 0.499 130 T N 1.081 115.641 114.554 0.009 0.000 3.134 130 T HA 0.258 4.607 4.350 -0.001 0.000 0.260 130 T C 1.059 175.796 174.700 0.061 0.000 1.027 130 T CA 0.067 62.184 62.100 0.028 0.000 0.913 130 T CB 0.198 69.082 68.868 0.026 0.000 1.046 130 T HN 0.651 nan 8.240 nan 0.000 0.553 131 E N 2.125 122.345 120.200 0.034 0.000 2.110 131 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 131 E C 2.065 178.683 176.600 0.030 0.000 0.988 131 E CA 1.313 57.729 56.400 0.028 0.000 0.804 131 E CB -0.241 29.466 29.700 0.011 0.000 0.745 131 E HN 0.457 nan 8.360 nan 0.000 0.458 132 E N 0.137 120.354 120.200 0.030 0.000 2.107 132 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 132 E C 1.984 178.614 176.600 0.051 0.000 0.982 132 E CA 0.902 57.319 56.400 0.029 0.000 0.809 132 E CB -0.337 29.375 29.700 0.021 0.000 0.756 132 E HN 0.416 nan 8.360 nan 0.000 0.459 133 L N -0.178 121.092 121.223 0.079 0.000 2.093 133 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 133 L C 2.615 179.592 176.870 0.178 0.000 1.085 133 L CA 1.121 56.046 54.840 0.142 0.000 0.755 133 L CB -0.210 41.948 42.059 0.165 0.000 0.904 133 L HN 0.076 nan 8.230 nan 0.000 0.435 134 R N -0.932 119.654 120.500 0.143 0.000 2.115 134 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 134 R C 2.209 178.494 176.300 -0.025 0.000 1.100 134 R CA 0.845 56.960 56.100 0.024 0.000 0.980 134 R CB -0.197 30.108 30.300 0.008 0.000 0.875 134 R HN 0.177 nan 8.270 nan 0.000 0.445 135 V N 0.838 120.754 119.914 0.003 0.000 2.358 135 V HA -0.243 3.877 4.120 -0.001 0.000 0.246 135 V C 2.223 178.316 176.094 -0.002 0.000 1.047 135 V CA 1.734 64.029 62.300 -0.009 0.000 1.035 135 V CB -0.381 31.441 31.823 -0.000 0.000 0.658 135 V HN 0.298 nan 8.190 nan 0.000 0.452 136 R N -0.634 119.879 120.500 0.022 0.000 2.092 136 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 136 R C 2.204 178.536 176.300 0.053 0.000 1.119 136 R CA 1.233 57.355 56.100 0.036 0.000 0.970 136 R CB -0.458 29.873 30.300 0.052 0.000 0.864 136 R HN 0.389 nan 8.270 nan 0.000 0.440 137 L N 0.821 122.060 121.223 0.025 0.000 2.056 137 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 137 L C 2.208 179.047 176.870 -0.052 0.000 1.078 137 L CA 1.875 56.699 54.840 -0.026 0.000 0.749 137 L CB -0.621 41.314 42.059 -0.206 0.000 0.901 137 L HN 0.097 nan 8.230 nan 0.000 0.433 138 A N -1.389 121.385 122.820 -0.076 0.000 1.902 138 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 138 A C 2.527 180.096 177.584 -0.024 0.000 1.181 138 A CA 1.996 53.987 52.037 -0.078 0.000 0.623 138 A CB -1.232 17.718 19.000 -0.083 0.000 0.818 138 A HN 0.550 nan 8.150 nan 0.000 0.443 139 S N -1.436 114.267 115.700 0.005 0.000 2.359 139 S HA -0.264 4.205 4.470 -0.001 0.000 0.224 139 S C 1.956 176.601 174.600 0.075 0.000 1.035 139 S CA 1.833 60.046 58.200 0.023 0.000 1.018 139 S CB -0.573 62.634 63.200 0.011 0.000 0.876 139 S HN 0.789 nan 8.310 nan 0.000 0.448 140 H N -0.026 119.033 119.070 -0.019 0.000 2.353 140 H HA 0.068 4.623 4.556 -0.001 0.000 0.300 140 H C 2.179 177.502 175.328 -0.008 0.000 1.090 140 H CA 1.411 57.455 56.048 -0.006 0.000 1.327 140 H CB -0.087 29.674 29.762 -0.001 0.000 1.383 140 H HN 0.311 nan 8.280 nan 0.000 0.508 141 L N 0.118 121.383 121.223 0.071 0.000 2.083 141 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 141 L C 2.755 179.633 176.870 0.014 0.000 1.083 141 L CA 1.091 55.919 54.840 -0.019 0.000 0.752 141 L CB -0.274 41.732 42.059 -0.088 0.000 0.899 141 L HN 0.257 nan 8.230 nan 0.000 0.433 142 R N 0.276 120.791 120.500 0.025 0.000 2.083 142 R HA -0.185 4.155 4.340 -0.001 0.000 0.237 142 R C 2.305 178.651 176.300 0.077 0.000 1.137 142 R CA 1.605 57.724 56.100 0.031 0.000 0.951 142 R CB -0.008 30.305 30.300 0.022 0.000 0.851 142 R HN 0.225 nan 8.270 nan 0.000 0.434 143 K N -0.149 120.312 120.400 0.102 0.000 2.097 143 K HA -0.078 4.241 4.320 -0.001 0.000 0.205 143 K C 1.999 178.682 176.600 0.138 0.000 1.050 143 K CA 1.168 57.526 56.287 0.118 0.000 0.938 143 K CB -0.052 32.521 32.500 0.122 0.000 0.718 143 K HN 0.176 nan 8.250 nan 0.000 0.442 144 L N 0.403 121.713 121.223 0.145 0.000 2.093 144 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 144 L C 2.362 179.328 176.870 0.160 0.000 1.085 144 L CA 1.193 56.109 54.840 0.127 0.000 0.755 144 L CB -0.264 41.831 42.059 0.059 0.000 0.904 144 L HN 0.123 nan 8.230 nan 0.000 0.435 145 R N -0.180 120.416 120.500 0.161 0.000 2.115 145 R HA -0.101 4.238 4.340 -0.001 0.000 0.226 145 R C 2.271 178.791 176.300 0.366 0.000 1.100 145 R CA 0.813 57.075 56.100 0.269 0.000 0.980 145 R CB -0.069 30.280 30.300 0.083 0.000 0.875 145 R HN 0.272 nan 8.270 nan 0.000 0.445 146 K N 0.439 120.978 120.400 0.232 0.000 2.057 146 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 146 K C 2.171 178.863 176.600 0.155 0.000 1.050 146 K CA 1.349 57.751 56.287 0.191 0.000 0.935 146 K CB -0.036 32.540 32.500 0.128 0.000 0.715 146 K HN 0.005 nan 8.250 nan 0.000 0.439 147 R N 1.041 121.626 120.500 0.141 0.000 2.081 147 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 147 R C 2.267 178.634 176.300 0.111 0.000 1.131 147 R CA 1.239 57.404 56.100 0.109 0.000 0.960 147 R CB -0.373 29.988 30.300 0.102 0.000 0.856 147 R HN 0.122 nan 8.270 nan 0.000 0.436 148 L N 0.587 121.913 121.223 0.171 0.000 2.046 148 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 148 L C 2.036 178.948 176.870 0.070 0.000 1.077 148 L CA 1.584 56.526 54.840 0.171 0.000 0.747 148 L CB -0.681 41.579 42.059 0.334 0.000 0.896 148 L HN 0.361 nan 8.230 nan 0.000 0.432 149 L N -0.066 121.180 121.223 0.039 0.000 2.046 149 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 149 L C 2.786 179.605 176.870 -0.085 0.000 1.077 149 L CA 2.114 56.839 54.840 -0.192 0.000 0.747 149 L CB -0.734 41.222 42.059 -0.173 0.000 0.896 149 L HN 0.417 nan 8.230 nan 0.000 0.432 150 R N -0.625 119.873 120.500 -0.003 0.000 2.083 150 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 150 R C 1.834 178.136 176.300 0.003 0.000 1.137 150 R CA 2.075 58.179 56.100 0.006 0.000 0.951 150 R CB -0.356 29.963 30.300 0.031 0.000 0.851 150 R HN 0.397 nan 8.270 nan 0.000 0.434 151 D N 0.075 120.482 120.400 0.012 0.000 2.183 151 D HA -0.065 4.574 4.640 -0.001 0.000 0.203 151 D C 1.710 178.019 176.300 0.015 0.000 0.969 151 D CA 1.374 55.381 54.000 0.011 0.000 0.842 151 D CB -0.194 40.616 40.800 0.016 0.000 0.957 151 D HN 0.428 nan 8.370 nan 0.000 0.484 152 A N 0.854 123.679 122.820 0.007 0.000 1.898 152 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 152 A C 1.967 179.585 177.584 0.056 0.000 1.181 152 A CA 1.960 54.026 52.037 0.049 0.000 0.620 152 A CB -0.616 18.357 19.000 -0.044 0.000 0.819 152 A HN 0.195 nan 8.150 nan 0.000 0.442 153 D N -0.280 120.114 120.400 -0.010 0.000 2.097 153 D HA -0.205 4.434 4.640 -0.001 0.000 0.195 153 D C 1.627 177.944 176.300 0.028 0.000 0.989 153 D CA 1.716 55.714 54.000 -0.004 0.000 0.827 153 D CB -0.242 40.541 40.800 -0.027 0.000 0.966 153 D HN 0.462 nan 8.370 nan 0.000 0.456 154 D N -1.135 119.278 120.400 0.021 0.000 2.097 154 D HA -0.168 4.472 4.640 -0.001 0.000 0.195 154 D C 2.037 178.352 176.300 0.025 0.000 0.989 154 D CA 0.982 54.993 54.000 0.020 0.000 0.827 154 D CB -0.247 40.558 40.800 0.008 0.000 0.966 154 D HN 0.250 nan 8.370 nan 0.000 0.456 155 L N 0.557 121.797 121.223 0.028 0.000 2.046 155 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 155 L C 2.102 179.017 176.870 0.075 0.000 1.077 155 L CA 1.786 56.629 54.840 0.004 0.000 0.747 155 L CB -0.832 41.207 42.059 -0.034 0.000 0.896 155 L HN 0.125 nan 8.230 nan 0.000 0.432 156 Q N -0.816 119.094 119.800 0.184 0.000 2.124 156 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 156 Q C 2.120 178.211 176.000 0.151 0.000 0.977 156 Q CA 1.596 57.554 55.803 0.257 0.000 0.850 156 Q CB -0.027 28.835 28.738 0.208 0.000 0.901 156 Q HN 0.303 nan 8.270 nan 0.000 0.429 157 K N 0.425 120.880 120.400 0.091 0.000 2.103 157 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 157 K C 1.879 178.521 176.600 0.070 0.000 1.052 157 K CA 1.132 57.461 56.287 0.069 0.000 0.945 157 K CB -0.002 32.525 32.500 0.044 0.000 0.722 157 K HN 0.095 nan 8.250 nan 0.000 0.443 158 R N 0.058 120.589 120.500 0.051 0.000 2.075 158 R HA -0.012 4.327 4.340 -0.001 0.000 0.232 158 R C 2.259 178.596 176.300 0.062 0.000 1.126 158 R CA 1.123 57.245 56.100 0.037 0.000 0.963 158 R CB -0.445 29.846 30.300 -0.014 0.000 0.858 158 R HN 0.123 nan 8.270 nan 0.000 0.435 159 L N 0.211 121.474 121.223 0.066 0.000 2.083 159 L HA -0.138 4.201 4.340 -0.001 0.000 0.209 159 L C 2.618 179.601 176.870 0.188 0.000 1.083 159 L CA 1.096 56.004 54.840 0.114 0.000 0.752 159 L CB -0.481 41.694 42.059 0.193 0.000 0.899 159 L HN 0.243 nan 8.230 nan 0.000 0.433 160 A N -0.259 122.662 122.820 0.169 0.000 1.972 160 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 160 A C 1.941 179.595 177.584 0.116 0.000 1.169 160 A CA 1.793 53.917 52.037 0.146 0.000 0.635 160 A CB -0.536 18.533 19.000 0.115 0.000 0.810 160 A HN 0.358 nan 8.150 nan 0.000 0.446 161 V N -4.603 115.379 119.914 0.114 0.000 3.483 161 V HA 0.188 4.308 4.120 -0.001 0.000 0.301 161 V C 1.692 177.856 176.094 0.116 0.000 1.389 161 V CA 0.398 62.752 62.300 0.090 0.000 1.101 161 V CB -1.191 30.672 31.823 0.068 0.000 0.971 161 V HN 0.404 nan 8.190 nan 0.000 0.434 162 Y N 2.169 122.469 120.300 -0.001 0.000 2.145 162 Y HA -0.156 4.390 4.550 -0.006 0.000 0.286 162 Y C 2.461 178.344 175.900 -0.029 0.000 1.145 162 Y CA 2.431 60.518 58.100 -0.021 0.000 1.148 162 Y CB -0.232 38.205 38.460 -0.039 0.000 0.981 162 Y HN 0.360 nan 8.280 nan 0.000 0.507 163 Q N -0.459 119.250 119.800 -0.152 0.000 2.079 163 Q HA -0.136 4.203 4.340 -0.001 0.000 0.200 163 Q C 2.491 178.381 176.000 -0.184 0.000 0.974 163 Q CA 1.436 57.087 55.803 -0.252 0.000 0.840 163 Q CB -0.399 28.267 28.738 -0.120 0.000 0.898 163 Q HN 0.571 nan 8.270 nan 0.000 0.430 164 A N 0.689 123.453 122.820 -0.093 0.000 2.024 164 A HA 0.110 4.430 4.320 -0.001 0.000 0.220 164 A C 1.204 178.741 177.584 -0.078 0.000 1.164 164 A CA 1.195 53.193 52.037 -0.065 0.000 0.643 164 A CB -1.017 17.967 19.000 -0.026 0.000 0.806 164 A HN 0.475 nan 8.150 nan 0.000 0.451 165 G N 0.000 108.741 108.800 -0.098 0.000 5.446 165 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 165 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 165 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925