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 1dps_1_D DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALIDHLDTMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IECNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.706 174.700 0.009 0.000 1.109 12 T CA 0.000 62.106 62.100 0.010 0.000 1.349 12 T CB 0.000 68.876 68.868 0.012 0.000 0.612 13 N N 0.925 119.632 118.700 0.012 0.000 2.741 13 N HA -0.128 4.612 4.740 -0.000 0.000 0.250 13 N C -0.810 174.707 175.510 0.012 0.000 1.115 13 N CA 0.605 53.662 53.050 0.012 0.000 0.724 13 N CB -1.120 37.372 38.487 0.008 0.000 1.090 13 N HN 0.667 nan 8.380 nan 0.000 0.558 14 L N 1.517 122.749 121.223 0.015 0.000 2.322 14 L HA 0.483 4.823 4.340 -0.000 0.000 0.279 14 L C 0.688 177.574 176.870 0.026 0.000 1.036 14 L CA -0.692 54.156 54.840 0.012 0.000 0.807 14 L CB 1.438 43.501 42.059 0.007 0.000 1.226 14 L HN 0.037 nan 8.230 nan 0.000 0.433 15 L N 2.207 123.441 121.223 0.019 0.000 2.417 15 L HA 0.172 4.512 4.340 -0.000 0.000 0.268 15 L C -0.288 176.608 176.870 0.044 0.000 1.158 15 L CA -0.234 54.629 54.840 0.039 0.000 0.819 15 L CB 0.341 42.411 42.059 0.020 0.000 1.112 15 L HN 0.411 nan 8.230 nan 0.000 0.458 16 Y N 1.915 122.213 120.300 -0.004 0.000 2.511 16 Y HA 0.281 4.832 4.550 0.001 0.000 0.332 16 Y C 0.225 176.122 175.900 -0.004 0.000 1.177 16 Y CA 0.274 58.371 58.100 -0.004 0.000 1.422 16 Y CB 0.915 39.373 38.460 -0.003 0.000 1.271 16 Y HN 0.557 nan 8.280 nan 0.000 0.550 17 T N 5.625 119.492 114.554 -1.145 0.000 2.942 17 T HA 0.332 4.681 4.350 -0.000 0.000 0.327 17 T C 0.286 174.419 174.700 -0.944 0.000 1.360 17 T CA -0.812 60.755 62.100 -0.889 0.000 1.055 17 T CB 1.160 69.813 68.868 -0.359 0.000 1.261 17 T HN 0.801 nan 8.240 nan 0.000 0.485 18 R N 1.536 121.710 120.500 -0.544 0.000 2.280 18 R HA 0.104 4.444 4.340 -0.000 0.000 0.207 18 R C 0.948 177.158 176.300 -0.150 0.000 1.043 18 R CA 0.018 55.978 56.100 -0.233 0.000 1.006 18 R CB -0.037 30.226 30.300 -0.062 0.000 0.885 18 R HN 0.439 nan 8.270 nan 0.000 0.467 19 N N 2.480 121.077 118.700 -0.171 0.000 2.440 19 N HA -0.095 4.645 4.740 -0.000 0.000 0.265 19 N C -0.289 175.165 175.510 -0.093 0.000 1.239 19 N CA 0.361 53.346 53.050 -0.108 0.000 0.909 19 N CB 0.860 39.284 38.487 -0.105 0.000 1.066 19 N HN 0.145 nan 8.380 nan 0.000 0.474 20 D N 2.715 123.081 120.400 -0.057 0.000 2.370 20 D HA 0.007 4.647 4.640 -0.000 0.000 0.230 20 D C 0.216 176.499 176.300 -0.030 0.000 1.143 20 D CA -0.331 53.646 54.000 -0.037 0.000 0.834 20 D CB -0.297 40.492 40.800 -0.018 0.000 0.944 20 D HN 0.080 nan 8.370 nan 0.000 0.504 21 V N 1.813 121.705 119.914 -0.037 0.000 2.694 21 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 21 V C 1.174 177.253 176.094 -0.025 0.000 1.054 21 V CA -0.076 62.206 62.300 -0.030 0.000 1.161 21 V CB 0.554 32.356 31.823 -0.035 0.000 0.916 21 V HN 0.492 nan 8.190 nan 0.000 0.490 22 S N 3.207 118.897 115.700 -0.017 0.000 2.566 22 S HA 0.012 4.482 4.470 -0.000 0.000 0.280 22 S C 0.789 175.382 174.600 -0.012 0.000 1.343 22 S CA -0.363 57.830 58.200 -0.011 0.000 1.036 22 S CB 0.550 63.745 63.200 -0.008 0.000 0.866 22 S HN 0.723 nan 8.310 nan 0.000 0.526 23 D N 1.640 122.037 120.400 -0.005 0.000 2.149 23 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 23 D C 2.091 178.388 176.300 -0.006 0.000 0.990 23 D CA 1.727 55.725 54.000 -0.004 0.000 0.839 23 D CB -0.657 40.146 40.800 0.005 0.000 0.948 23 D HN 0.627 nan 8.370 nan 0.000 0.460 24 S N 0.067 115.764 115.700 -0.005 0.000 2.356 24 S HA -0.229 4.241 4.470 -0.000 0.000 0.223 24 S C 1.915 176.509 174.600 -0.010 0.000 1.032 24 S CA 1.699 59.895 58.200 -0.006 0.000 1.005 24 S CB -0.115 63.081 63.200 -0.005 0.000 0.867 24 S HN 0.245 nan 8.310 nan 0.000 0.449 25 E N 0.169 120.362 120.200 -0.012 0.000 2.152 25 E HA -0.058 4.291 4.350 -0.000 0.000 0.192 25 E C 2.134 178.723 176.600 -0.019 0.000 0.983 25 E CA 0.848 57.239 56.400 -0.016 0.000 0.818 25 E CB -0.008 29.681 29.700 -0.017 0.000 0.758 25 E HN 0.509 nan 8.360 nan 0.000 0.467 26 K N 0.331 120.720 120.400 -0.020 0.000 2.026 26 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 26 K C 2.147 178.735 176.600 -0.019 0.000 1.048 26 K CA 1.178 57.451 56.287 -0.023 0.000 0.929 26 K CB 0.043 32.528 32.500 -0.025 0.000 0.713 26 K HN -0.044 nan 8.250 nan 0.000 0.439 27 K N 0.460 120.852 120.400 -0.014 0.000 2.026 27 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 27 K C 2.213 178.805 176.600 -0.012 0.000 1.048 27 K CA 1.428 57.708 56.287 -0.011 0.000 0.929 27 K CB -0.348 32.148 32.500 -0.007 0.000 0.713 27 K HN 0.147 nan 8.250 nan 0.000 0.439 28 A N 0.935 123.747 122.820 -0.013 0.000 1.902 28 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 28 A C 2.356 179.929 177.584 -0.018 0.000 1.181 28 A CA 2.162 54.191 52.037 -0.014 0.000 0.623 28 A CB -0.890 18.102 19.000 -0.013 0.000 0.818 28 A HN 0.316 nan 8.150 nan 0.000 0.443 29 T N -0.385 114.156 114.554 -0.022 0.000 2.777 29 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 29 T C 1.889 176.571 174.700 -0.029 0.000 1.040 29 T CA 1.473 63.556 62.100 -0.028 0.000 1.141 29 T CB -0.411 68.438 68.868 -0.031 0.000 0.868 29 T HN 0.144 nan 8.240 nan 0.000 0.444 30 V N 2.045 121.944 119.914 -0.025 0.000 2.332 30 V HA -0.162 3.957 4.120 -0.000 0.000 0.248 30 V C 2.658 178.740 176.094 -0.020 0.000 1.055 30 V CA 1.607 63.892 62.300 -0.024 0.000 1.038 30 V CB -0.549 31.263 31.823 -0.019 0.000 0.651 30 V HN 0.440 nan 8.190 nan 0.000 0.450 31 E N -0.035 120.156 120.200 -0.015 0.000 2.072 31 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 31 E C 2.124 178.717 176.600 -0.013 0.000 0.985 31 E CA 1.079 57.473 56.400 -0.011 0.000 0.801 31 E CB -0.630 29.065 29.700 -0.008 0.000 0.750 31 E HN 0.569 nan 8.360 nan 0.000 0.452 32 L N 0.464 121.676 121.223 -0.018 0.000 2.017 32 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 32 L C 2.412 179.264 176.870 -0.030 0.000 1.073 32 L CA 1.117 55.945 54.840 -0.021 0.000 0.745 32 L CB -0.200 41.844 42.059 -0.026 0.000 0.894 32 L HN 0.098 nan 8.230 nan 0.000 0.432 33 L N -0.117 121.082 121.223 -0.040 0.000 2.083 33 L HA -0.233 4.106 4.340 -0.000 0.000 0.209 33 L C 2.336 179.178 176.870 -0.047 0.000 1.083 33 L CA 1.056 55.861 54.840 -0.059 0.000 0.752 33 L CB -0.730 41.292 42.059 -0.062 0.000 0.899 33 L HN 0.385 nan 8.230 nan 0.000 0.433 34 N N -0.089 118.595 118.700 -0.026 0.000 2.244 34 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 34 N C 1.920 177.432 175.510 0.003 0.000 1.016 34 N CA 0.945 53.988 53.050 -0.012 0.000 0.866 34 N CB -0.122 38.361 38.487 -0.006 0.000 0.980 34 N HN 0.251 nan 8.380 nan 0.000 0.430 35 R N 0.588 121.091 120.500 0.005 0.000 2.081 35 R HA -0.049 4.290 4.340 -0.000 0.000 0.235 35 R C 1.831 178.159 176.300 0.047 0.000 1.131 35 R CA 1.020 57.133 56.100 0.021 0.000 0.960 35 R CB 0.023 30.332 30.300 0.016 0.000 0.856 35 R HN 0.294 nan 8.270 nan 0.000 0.436 36 Q N 0.029 119.848 119.800 0.032 0.000 2.079 36 Q HA -0.087 4.252 4.340 -0.000 0.000 0.200 36 Q C 2.278 178.346 176.000 0.113 0.000 0.974 36 Q CA 1.060 56.907 55.803 0.074 0.000 0.840 36 Q CB -0.449 28.236 28.738 -0.087 0.000 0.898 36 Q HN 0.171 nan 8.270 nan 0.000 0.430 37 V N 1.323 121.243 119.914 0.011 0.000 2.332 37 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 37 V C 2.349 178.502 176.094 0.100 0.000 1.055 37 V CA 1.460 63.781 62.300 0.034 0.000 1.038 37 V CB -0.555 31.265 31.823 -0.005 0.000 0.651 37 V HN 0.252 nan 8.190 nan 0.000 0.450 38 I N 0.438 121.054 120.570 0.076 0.000 2.127 38 I HA -0.360 3.810 4.170 -0.000 0.000 0.241 38 I C 2.803 178.966 176.117 0.077 0.000 1.075 38 I CA 2.308 63.647 61.300 0.065 0.000 1.334 38 I CB -0.432 37.594 38.000 0.043 0.000 1.040 38 I HN 0.508 nan 8.210 nan 0.000 0.405 39 Q N -0.127 119.734 119.800 0.102 0.000 2.230 39 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 39 Q C 2.088 178.087 176.000 -0.002 0.000 0.963 39 Q CA 1.407 57.238 55.803 0.046 0.000 0.866 39 Q CB -0.499 28.253 28.738 0.023 0.000 0.931 39 Q HN 0.327 nan 8.270 nan 0.000 0.452 40 F N 1.462 121.379 119.950 -0.055 0.000 2.146 40 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 40 F C 2.089 177.861 175.800 -0.047 0.000 1.096 40 F CA 0.777 58.742 58.000 -0.058 0.000 1.275 40 F CB -0.138 38.844 39.000 -0.030 0.000 1.008 40 F HN 0.003 nan 8.300 nan 0.000 0.480 41 I N -0.344 120.312 120.570 0.143 0.000 2.179 41 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 41 I C 2.202 178.326 176.117 0.012 0.000 1.088 41 I CA 1.694 63.035 61.300 0.068 0.000 1.357 41 I CB -0.459 37.577 38.000 0.060 0.000 1.051 41 I HN 0.053 nan 8.210 nan 0.000 0.409 42 D N 0.918 121.319 120.400 0.001 0.000 2.117 42 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 42 D C 2.007 178.262 176.300 -0.076 0.000 0.987 42 D CA 1.154 55.140 54.000 -0.023 0.000 0.829 42 D CB -0.044 40.750 40.800 -0.011 0.000 0.961 42 D HN 0.097 nan 8.370 nan 0.000 0.460 43 L N 0.380 121.518 121.223 -0.141 0.000 2.083 43 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 43 L C 2.356 179.116 176.870 -0.184 0.000 1.083 43 L CA 1.968 56.665 54.840 -0.239 0.000 0.752 43 L CB -0.843 40.930 42.059 -0.476 0.000 0.899 43 L HN 0.139 nan 8.230 nan 0.000 0.433 44 S N -1.358 114.269 115.700 -0.123 0.000 2.402 44 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 44 S C 2.008 176.529 174.600 -0.131 0.000 1.021 44 S CA 1.255 59.400 58.200 -0.092 0.000 0.974 44 S CB -0.818 62.364 63.200 -0.029 0.000 0.800 44 S HN 0.478 nan 8.310 nan 0.000 0.484 45 L N 0.608 121.770 121.223 -0.103 0.000 2.027 45 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 45 L C 2.660 179.419 176.870 -0.185 0.000 1.074 45 L CA 1.264 56.041 54.840 -0.105 0.000 0.745 45 L CB -0.614 41.429 42.059 -0.028 0.000 0.898 45 L HN 0.281 nan 8.230 nan 0.000 0.433 46 I N -0.347 120.111 120.570 -0.187 0.000 2.286 46 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 46 I C 2.518 178.391 176.117 -0.408 0.000 1.115 46 I CA 1.433 62.536 61.300 -0.328 0.000 1.392 46 I CB -0.432 37.422 38.000 -0.244 0.000 1.065 46 I HN 0.278 nan 8.210 nan 0.000 0.418 47 T N 0.574 114.978 114.554 -0.249 0.000 2.684 47 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 47 T C 1.987 176.438 174.700 -0.414 0.000 1.036 47 T CA 1.181 63.153 62.100 -0.212 0.000 1.148 47 T CB -0.094 68.728 68.868 -0.078 0.000 0.863 47 T HN 0.204 nan 8.240 nan 0.000 0.436 48 K N 0.734 120.792 120.400 -0.569 0.000 2.057 48 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 48 K C 2.474 178.476 176.600 -0.997 0.000 1.050 48 K CA 0.995 56.669 56.287 -1.021 0.000 0.935 48 K CB -0.386 31.366 32.500 -1.246 0.000 0.715 48 K HN 0.257 nan 8.250 nan 0.000 0.439 49 Q N 1.074 120.545 119.800 -0.548 0.000 2.077 49 Q HA -0.139 4.200 4.340 -0.000 0.000 0.206 49 Q C 1.805 177.753 176.000 -0.086 0.000 0.989 49 Q CA 2.272 58.004 55.803 -0.118 0.000 0.853 49 Q CB -0.365 28.307 28.738 -0.110 0.000 0.907 49 Q HN 0.272 nan 8.270 nan 0.000 0.418 50 A N -0.655 121.980 122.820 -0.309 0.000 1.872 50 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 50 A C 2.028 179.408 177.584 -0.340 0.000 1.187 50 A CA 1.717 53.538 52.037 -0.360 0.000 0.614 50 A CB -1.214 17.640 19.000 -0.243 0.000 0.826 50 A HN 0.785 nan 8.150 nan 0.000 0.442 51 H N -2.256 116.602 119.070 -0.354 0.000 2.353 51 H HA -0.217 4.338 4.556 -0.000 0.000 0.298 51 H C 1.777 177.182 175.328 0.128 0.000 1.103 51 H CA 2.153 58.063 56.048 -0.229 0.000 1.293 51 H CB -0.237 29.241 29.762 -0.473 0.000 1.372 51 H HN 0.586 nan 8.280 nan 0.000 0.501 52 W N 0.859 122.197 121.300 0.064 0.000 2.418 52 W HA 0.010 4.669 4.660 -0.001 0.000 0.292 52 W C 1.067 177.635 176.519 0.081 0.000 1.213 52 W CA 0.575 57.954 57.345 0.057 0.000 1.283 52 W CB -0.452 29.075 29.460 0.111 0.000 1.119 52 W HN 0.386 nan 8.180 nan 0.000 0.542 53 N N 0.243 119.126 118.700 0.305 0.000 2.251 53 N HA 0.067 4.807 4.740 -0.000 0.000 0.217 53 N C 0.329 176.036 175.510 0.329 0.000 1.124 53 N CA 0.208 53.443 53.050 0.308 0.000 0.843 53 N CB 0.037 38.741 38.487 0.362 0.000 1.024 53 N HN 0.212 nan 8.380 nan 0.000 0.501 54 M N 0.197 119.918 119.600 0.202 0.000 2.528 54 M HA 0.572 5.052 4.480 -0.000 0.000 0.318 54 M C -0.269 176.192 176.300 0.269 0.000 1.195 54 M CA -0.678 54.799 55.300 0.295 0.000 1.000 54 M CB 2.011 34.725 32.600 0.191 0.000 1.615 54 M HN -0.109 nan 8.290 nan 0.000 0.469 55 R N 0.566 121.200 120.500 0.223 0.000 2.690 55 R HA 0.919 5.259 4.340 -0.000 0.000 0.269 55 R C -0.648 175.705 176.300 0.090 0.000 1.037 55 R CA -0.535 55.568 56.100 0.004 0.000 0.877 55 R CB 1.089 31.300 30.300 -0.147 0.000 1.255 55 R HN 1.310 nan 8.270 nan 0.000 0.467 56 G N 0.218 109.043 108.800 0.041 0.000 2.331 56 G HA2 0.334 4.294 3.960 -0.000 0.000 0.479 56 G HA3 0.334 4.294 3.960 -0.000 0.000 0.479 56 G C -0.889 174.064 174.900 0.088 0.000 1.262 56 G CA -0.449 44.686 45.100 0.057 0.000 1.029 56 G HN 1.013 nan 8.290 nan 0.000 0.487 57 A N -0.212 122.646 122.820 0.063 0.000 2.565 57 A HA 0.469 4.789 4.320 -0.000 0.000 0.237 57 A C 1.341 178.965 177.584 0.066 0.000 1.053 57 A CA 1.796 53.864 52.037 0.053 0.000 0.755 57 A CB -0.242 18.776 19.000 0.029 0.000 0.980 57 A HN 2.592 nan 8.150 nan 0.000 0.506 58 N N -0.054 118.675 118.700 0.049 0.000 2.714 58 N HA -0.242 4.497 4.740 -0.000 0.000 0.250 58 N C 0.037 175.565 175.510 0.030 0.000 1.117 58 N CA 1.442 54.502 53.050 0.017 0.000 0.719 58 N CB -1.795 36.679 38.487 -0.023 0.000 1.081 58 N HN 0.803 nan 8.380 nan 0.000 0.557 59 F N 0.686 120.615 119.950 -0.035 0.000 2.026 59 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 59 F C 2.114 177.893 175.800 -0.036 0.000 1.133 59 F CA 2.033 60.010 58.000 -0.039 0.000 1.188 59 F CB -0.781 38.182 39.000 -0.062 0.000 0.968 59 F HN 0.207 nan 8.300 nan 0.000 0.476 60 I N 0.959 121.346 120.570 -0.305 0.000 2.163 60 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 60 I C 2.415 178.350 176.117 -0.304 0.000 1.085 60 I CA 1.884 62.936 61.300 -0.412 0.000 1.347 60 I CB -1.146 36.817 38.000 -0.061 0.000 1.044 60 I HN 0.265 nan 8.210 nan 0.000 0.408 61 A N -0.677 122.021 122.820 -0.204 0.000 1.898 61 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 61 A C 2.357 179.793 177.584 -0.247 0.000 1.181 61 A CA 1.992 53.914 52.037 -0.192 0.000 0.620 61 A CB -1.135 17.769 19.000 -0.160 0.000 0.819 61 A HN 0.323 nan 8.150 nan 0.000 0.442 62 V N -0.562 119.199 119.914 -0.255 0.000 2.379 62 V HA -0.241 3.878 4.120 -0.000 0.000 0.245 62 V C 2.442 178.356 176.094 -0.299 0.000 1.044 62 V CA 2.360 64.499 62.300 -0.269 0.000 1.036 62 V CB -1.014 30.699 31.823 -0.184 0.000 0.664 62 V HN 0.857 nan 8.190 nan 0.000 0.453 63 H N 0.814 119.587 119.070 -0.495 0.000 2.319 63 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 63 H C 2.261 177.469 175.328 -0.200 0.000 1.092 63 H CA 2.402 58.173 56.048 -0.461 0.000 1.302 63 H CB 0.032 29.178 29.762 -1.026 0.000 1.373 63 H HN 0.523 nan 8.280 nan 0.000 0.497 64 E N -0.223 119.833 120.200 -0.239 0.000 2.107 64 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 64 E C 2.364 178.772 176.600 -0.321 0.000 0.982 64 E CA 0.905 57.166 56.400 -0.231 0.000 0.809 64 E CB -0.107 29.511 29.700 -0.137 0.000 0.756 64 E HN 0.549 nan 8.360 nan 0.000 0.459 65 M N 0.894 120.262 119.600 -0.387 0.000 2.080 65 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 65 M C 2.044 177.774 176.300 -0.950 0.000 1.068 65 M CA 1.554 56.517 55.300 -0.563 0.000 1.109 65 M CB -0.032 32.231 32.600 -0.562 0.000 1.342 65 M HN 0.111 nan 8.290 nan 0.000 0.405 66 L N -0.001 120.719 121.223 -0.839 0.000 2.131 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.060 178.547 176.870 -0.638 0.000 1.092 66 L CA 1.492 55.837 54.840 -0.826 0.000 0.759 66 L CB -0.875 40.875 42.059 -0.514 0.000 0.903 66 L HN 0.398 nan 8.230 nan 0.000 0.435 67 D N 0.144 120.179 120.400 -0.609 0.000 2.117 67 D HA -0.142 4.497 4.640 -0.000 0.000 0.198 67 D C 2.175 178.284 176.300 -0.317 0.000 0.982 67 D CA 1.347 55.017 54.000 -0.549 0.000 0.828 67 D CB -0.024 40.495 40.800 -0.468 0.000 0.967 67 D HN 0.186 nan 8.370 nan 0.000 0.464 68 G N -0.719 107.914 108.800 -0.278 0.000 2.422 68 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 68 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 68 G C 1.305 176.181 174.900 -0.039 0.000 1.146 68 G CA 0.420 45.444 45.100 -0.126 0.000 0.769 68 G HN 0.211 nan 8.290 nan 0.000 0.547 69 F N 0.996 120.707 119.950 -0.398 0.000 2.134 69 F HA 0.056 4.583 4.527 -0.001 0.000 0.299 69 F C 2.640 178.321 175.800 -0.199 0.000 1.097 69 F CA 0.725 58.395 58.000 -0.551 0.000 1.264 69 F CB -0.771 37.893 39.000 -0.560 0.000 1.001 69 F HN 0.080 nan 8.300 nan 0.000 0.479 70 R N 0.625 121.121 120.500 -0.007 0.000 2.091 70 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 70 R C 1.966 178.269 176.300 0.005 0.000 1.136 70 R CA 2.023 58.100 56.100 -0.038 0.000 0.959 70 R CB -0.892 29.301 30.300 -0.178 0.000 0.856 70 R HN 0.224 nan 8.270 nan 0.000 0.437 71 T N 0.972 115.518 114.554 -0.013 0.000 2.684 71 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 71 T C 1.867 176.598 174.700 0.052 0.000 1.036 71 T CA 1.715 63.820 62.100 0.008 0.000 1.148 71 T CB -0.364 68.501 68.868 -0.006 0.000 0.863 71 T HN 0.442 nan 8.240 nan 0.000 0.436 72 A N 1.131 124.022 122.820 0.119 0.000 1.902 72 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 72 A C 2.331 180.058 177.584 0.239 0.000 1.181 72 A CA 1.149 53.294 52.037 0.181 0.000 0.623 72 A CB -0.838 18.427 19.000 0.442 0.000 0.818 72 A HN 0.474 nan 8.150 nan 0.000 0.443 73 L N 0.088 121.499 121.223 0.314 0.000 2.046 73 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 73 L C 2.627 179.657 176.870 0.266 0.000 1.077 73 L CA 1.723 56.782 54.840 0.366 0.000 0.747 73 L CB -0.692 41.498 42.059 0.220 0.000 0.896 73 L HN 0.669 nan 8.230 nan 0.000 0.432 74 I N -2.995 117.655 120.570 0.133 0.000 2.493 74 I HA -0.186 3.983 4.170 -0.000 0.000 0.254 74 I C 1.651 177.793 176.117 0.041 0.000 1.160 74 I CA 1.331 62.679 61.300 0.081 0.000 1.445 74 I CB -0.532 37.493 38.000 0.041 0.000 1.086 74 I HN 0.156 nan 8.210 nan 0.000 0.433 75 D N 0.874 121.271 120.400 -0.004 0.000 2.149 75 D HA -0.135 4.504 4.640 -0.000 0.000 0.201 75 D C 2.204 178.441 176.300 -0.105 0.000 0.972 75 D CA 1.239 55.190 54.000 -0.083 0.000 0.835 75 D CB -0.377 40.337 40.800 -0.144 0.000 0.966 75 D HN 0.480 nan 8.370 nan 0.000 0.476 76 H N 0.546 119.631 119.070 0.024 0.000 2.326 76 H HA -0.060 4.496 4.556 -0.001 0.000 0.301 76 H C 2.365 177.590 175.328 -0.172 0.000 1.081 76 H CA 1.053 57.060 56.048 -0.068 0.000 1.334 76 H CB -0.381 29.356 29.762 -0.041 0.000 1.385 76 H HN 0.194 nan 8.280 nan 0.000 0.504 77 L N 0.209 121.435 121.223 0.006 0.000 2.141 77 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 77 L C 1.612 178.452 176.870 -0.050 0.000 1.094 77 L CA 1.774 56.566 54.840 -0.081 0.000 0.763 77 L CB -0.429 41.661 42.059 0.052 0.000 0.908 77 L HN -0.155 nan 8.230 nan 0.000 0.437 78 D N 0.261 120.649 120.400 -0.020 0.000 2.144 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 78 D C 2.183 178.461 176.300 -0.038 0.000 0.978 78 D CA 1.855 55.841 54.000 -0.023 0.000 0.833 78 D CB -0.318 40.472 40.800 -0.017 0.000 0.961 78 D HN 0.436 nan 8.370 nan 0.000 0.470 79 T N 0.474 115.001 114.554 -0.044 0.000 2.788 79 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 79 T C 2.092 176.755 174.700 -0.061 0.000 1.044 79 T CA 0.904 62.977 62.100 -0.045 0.000 1.139 79 T CB -0.107 68.742 68.868 -0.031 0.000 0.867 79 T HN 0.146 nan 8.240 nan 0.000 0.454 80 M N 0.816 120.360 119.600 -0.093 0.000 2.132 80 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 80 M C 2.805 179.057 176.300 -0.080 0.000 1.065 80 M CA 1.440 56.671 55.300 -0.115 0.000 1.122 80 M CB -0.386 32.096 32.600 -0.196 0.000 1.365 80 M HN 0.292 nan 8.290 nan 0.000 0.411 81 A N 0.280 123.061 122.820 -0.064 0.000 1.898 81 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 81 A C 1.917 179.479 177.584 -0.036 0.000 1.181 81 A CA 1.660 53.672 52.037 -0.042 0.000 0.620 81 A CB -0.646 18.337 19.000 -0.028 0.000 0.819 81 A HN 0.518 nan 8.150 nan 0.000 0.442 82 E N -0.899 119.280 120.200 -0.036 0.000 2.077 82 E HA -0.221 4.128 4.350 -0.000 0.000 0.193 82 E C 2.281 178.860 176.600 -0.036 0.000 0.989 82 E CA 1.240 57.620 56.400 -0.032 0.000 0.800 82 E CB -0.132 29.550 29.700 -0.030 0.000 0.746 82 E HN 0.457 nan 8.360 nan 0.000 0.452 83 R N 1.255 121.730 120.500 -0.043 0.000 2.081 83 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 83 R C 2.017 178.292 176.300 -0.043 0.000 1.131 83 R CA 1.691 57.765 56.100 -0.044 0.000 0.960 83 R CB -0.721 29.549 30.300 -0.051 0.000 0.856 83 R HN 0.158 nan 8.270 nan 0.000 0.436 84 A N 0.086 122.880 122.820 -0.042 0.000 1.908 84 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 84 A C 2.273 179.838 177.584 -0.033 0.000 1.181 84 A CA 2.090 54.105 52.037 -0.037 0.000 0.627 84 A CB -1.034 17.946 19.000 -0.034 0.000 0.818 84 A HN 0.342 nan 8.150 nan 0.000 0.445 85 V N -2.584 117.312 119.914 -0.031 0.000 2.667 85 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 85 V C 2.023 178.095 176.094 -0.036 0.000 1.065 85 V CA 2.089 64.372 62.300 -0.028 0.000 1.083 85 V CB -1.107 30.703 31.823 -0.022 0.000 0.692 85 V HN 0.584 nan 8.190 nan 0.000 0.468 86 Q N 0.405 120.181 119.800 -0.040 0.000 2.170 86 Q HA 0.087 4.427 4.340 -0.000 0.000 0.203 86 Q C 1.946 177.911 176.000 -0.058 0.000 0.976 86 Q CA 1.615 57.389 55.803 -0.048 0.000 0.858 86 Q CB -0.224 28.487 28.738 -0.044 0.000 0.907 86 Q HN 0.627 nan 8.270 nan 0.000 0.433 87 L N -0.901 120.291 121.223 -0.051 0.000 2.627 87 L HA 0.195 4.535 4.340 -0.000 0.000 0.232 87 L C 0.920 177.758 176.870 -0.052 0.000 1.150 87 L CA 0.350 55.158 54.840 -0.053 0.000 0.917 87 L CB -0.010 42.023 42.059 -0.043 0.000 1.104 87 L HN 0.421 nan 8.230 nan 0.000 0.445 88 G N -0.276 108.494 108.800 -0.051 0.000 2.175 88 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 88 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 88 G C 0.505 175.392 174.900 -0.023 0.000 0.982 88 G CA -0.160 44.916 45.100 -0.041 0.000 0.641 88 G HN 0.512 nan 8.290 nan 0.000 0.527 89 G N -1.281 107.506 108.800 -0.023 0.000 2.537 89 G HA2 0.642 4.602 3.960 -0.000 0.000 0.297 89 G HA3 0.642 4.602 3.960 -0.000 0.000 0.297 89 G C -0.340 174.553 174.900 -0.012 0.000 1.310 89 G CA -0.019 45.072 45.100 -0.015 0.000 1.027 89 G HN 0.926 nan 8.290 nan 0.000 0.505 90 V N 0.800 120.709 119.914 -0.008 0.000 2.357 90 V HA 0.564 4.684 4.120 -0.000 0.000 0.284 90 V C 0.676 176.766 176.094 -0.006 0.000 1.018 90 V CA -0.818 61.479 62.300 -0.005 0.000 0.841 90 V CB 0.809 32.632 31.823 0.000 0.000 0.991 90 V HN 1.001 nan 8.190 nan 0.000 0.437 91 A N 6.641 129.456 122.820 -0.008 0.000 2.450 91 A HA 0.664 4.984 4.320 -0.000 0.000 0.255 91 A C -0.390 177.193 177.584 -0.001 0.000 1.096 91 A CA -0.066 51.966 52.037 -0.008 0.000 0.778 91 A CB 0.022 19.015 19.000 -0.011 0.000 1.031 91 A HN 0.821 nan 8.150 nan 0.000 0.494 92 L N 2.964 124.187 121.223 0.001 0.000 2.294 92 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 92 L C 0.910 177.788 176.870 0.012 0.000 1.015 92 L CA -0.118 54.726 54.840 0.007 0.000 0.831 92 L CB 1.917 43.980 42.059 0.008 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.672 109.481 108.800 0.015 0.000 4.658 93 G HA2 0.121 4.081 3.960 -0.000 0.000 0.279 93 G HA3 0.121 4.081 3.960 -0.000 0.000 0.279 93 G C 0.230 175.144 174.900 0.023 0.000 0.997 93 G CA -0.034 45.078 45.100 0.021 0.000 0.765 93 G HN 0.505 nan 8.290 nan 0.000 0.442 94 T N -2.848 111.718 114.554 0.021 0.000 2.882 94 T HA 0.359 4.709 4.350 -0.000 0.000 0.287 94 T C 1.576 176.291 174.700 0.026 0.000 1.014 94 T CA 0.380 62.494 62.100 0.023 0.000 1.049 94 T CB 1.641 70.521 68.868 0.020 0.000 1.001 94 T HN -0.138 nan 8.240 nan 0.000 0.525 95 T N 1.521 116.092 114.554 0.028 0.000 2.759 95 T HA -0.156 4.193 4.350 -0.000 0.000 0.269 95 T C 2.043 176.760 174.700 0.028 0.000 1.042 95 T CA 1.775 63.893 62.100 0.031 0.000 1.140 95 T CB -0.369 68.519 68.868 0.034 0.000 0.864 95 T HN 0.655 nan 8.240 nan 0.000 0.455 96 Q N 0.408 120.223 119.800 0.025 0.000 2.084 96 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 96 Q C 2.502 178.515 176.000 0.022 0.000 0.978 96 Q CA 0.910 56.727 55.803 0.023 0.000 0.844 96 Q CB -0.684 28.066 28.738 0.020 0.000 0.898 96 Q HN 0.345 nan 8.270 nan 0.000 0.426 97 V N 0.342 120.268 119.914 0.021 0.000 2.307 97 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 97 V C 2.015 178.123 176.094 0.023 0.000 1.045 97 V CA 1.546 63.858 62.300 0.020 0.000 1.024 97 V CB -0.467 31.367 31.823 0.019 0.000 0.651 97 V HN 0.336 nan 8.190 nan 0.000 0.449 98 I N 0.559 121.144 120.570 0.026 0.000 2.179 98 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 98 I C 2.525 178.659 176.117 0.028 0.000 1.088 98 I CA 1.983 63.300 61.300 0.028 0.000 1.357 98 I CB -0.622 37.397 38.000 0.031 0.000 1.051 98 I HN 0.425 nan 8.210 nan 0.000 0.409 99 N N 0.383 119.101 118.700 0.029 0.000 2.166 99 N HA -0.225 4.514 4.740 -0.000 0.000 0.186 99 N C 1.999 177.525 175.510 0.027 0.000 1.019 99 N CA 1.793 54.861 53.050 0.031 0.000 0.856 99 N CB 0.070 38.576 38.487 0.032 0.000 0.993 99 N HN 0.288 nan 8.380 nan 0.000 0.426 100 S N 0.130 115.844 115.700 0.024 0.000 2.387 100 S HA 0.009 4.479 4.470 -0.000 0.000 0.226 100 S C 1.481 176.093 174.600 0.020 0.000 1.026 100 S CA 0.875 59.087 58.200 0.020 0.000 0.972 100 S CB 0.073 63.284 63.200 0.018 0.000 0.814 100 S HN 0.364 nan 8.310 nan 0.000 0.477 101 K N 0.584 120.996 120.400 0.020 0.000 2.373 101 K HA 0.167 4.486 4.320 -0.000 0.000 0.200 101 K C 0.449 177.062 176.600 0.021 0.000 1.054 101 K CA -0.034 56.265 56.287 0.020 0.000 1.065 101 K CB 0.489 33.000 32.500 0.019 0.000 0.886 101 K HN 0.235 nan 8.250 nan 0.000 0.546 102 T N 3.136 117.704 114.554 0.023 0.000 2.934 102 T HA 0.047 4.397 4.350 -0.000 0.000 0.306 102 T C -1.605 173.107 174.700 0.019 0.000 1.042 102 T CA -1.172 60.941 62.100 0.022 0.000 1.145 102 T CB 0.678 69.560 68.868 0.023 0.000 0.982 102 T HN 0.053 nan 8.240 nan 0.000 0.544 103 P HA 0.218 nan 4.420 nan 0.000 0.255 103 P C -0.171 177.138 177.300 0.015 0.000 1.248 103 P CA 0.062 63.170 63.100 0.014 0.000 0.807 103 P CB 0.186 31.892 31.700 0.010 0.000 1.150 104 L N 0.565 121.798 121.223 0.018 0.000 2.292 104 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 104 L C 0.881 177.779 176.870 0.048 0.000 1.065 104 L CA -0.951 53.907 54.840 0.030 0.000 0.806 104 L CB 1.071 43.144 42.059 0.023 0.000 1.175 104 L HN -0.148 nan 8.230 nan 0.000 0.431 105 K N 2.072 122.504 120.400 0.053 0.000 2.448 105 K HA 0.026 4.346 4.320 -0.000 0.000 0.278 105 K C 0.339 176.986 176.600 0.078 0.000 1.009 105 K CA -0.122 56.196 56.287 0.051 0.000 0.995 105 K CB 0.767 33.289 32.500 0.036 0.000 0.917 105 K HN 0.576 nan 8.250 nan 0.000 0.481 106 S N 3.468 119.208 115.700 0.066 0.000 2.626 106 S HA -0.132 4.338 4.470 -0.000 0.000 0.303 106 S C -0.670 173.995 174.600 0.109 0.000 1.256 106 S CA -0.198 58.056 58.200 0.090 0.000 1.069 106 S CB -0.092 63.145 63.200 0.061 0.000 0.807 106 S HN 0.458 nan 8.310 nan 0.000 0.500 107 Y N 7.551 127.876 120.300 0.042 0.000 2.442 107 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 107 Y C -1.582 174.345 175.900 0.046 0.000 1.129 107 Y CA -1.817 56.314 58.100 0.051 0.000 1.365 107 Y CB 0.521 39.024 38.460 0.072 0.000 1.233 107 Y HN 0.536 nan 8.280 nan 0.000 0.529 108 P HA -0.013 nan 4.420 nan 0.000 0.267 108 P C -0.092 177.174 177.300 -0.056 0.000 1.205 108 P CA 0.402 63.369 63.100 -0.221 0.000 0.765 108 P CB 0.947 32.441 31.700 -0.344 0.000 0.828 109 L N 2.001 123.237 121.223 0.020 0.000 2.592 109 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 109 L C 0.944 177.826 176.870 0.021 0.000 1.127 109 L CA 0.492 55.383 54.840 0.086 0.000 0.884 109 L CB -0.371 41.748 42.059 0.100 0.000 1.065 109 L HN 0.374 nan 8.230 nan 0.000 0.457 110 D N 0.248 120.608 120.400 -0.066 0.000 2.538 110 D HA 0.135 4.774 4.640 -0.000 0.000 0.231 110 D C 0.365 176.506 176.300 -0.265 0.000 1.229 110 D CA -0.261 53.678 54.000 -0.101 0.000 0.828 110 D CB -0.220 40.565 40.800 -0.024 0.000 1.035 110 D HN 0.317 nan 8.370 nan 0.000 0.495 111 I N -2.790 117.539 120.570 -0.401 0.000 2.577 111 I HA 0.502 4.672 4.170 -0.000 0.000 0.305 111 I C 0.207 175.888 176.117 -0.728 0.000 0.986 111 I CA -0.754 60.248 61.300 -0.496 0.000 1.189 111 I CB 1.704 39.402 38.000 -0.503 0.000 1.355 111 I HN -0.230 nan 8.210 nan 0.000 0.476 112 H N 2.229 121.283 119.070 -0.027 0.000 2.916 112 H HA 0.180 4.736 4.556 -0.000 0.000 0.229 112 H C 0.065 175.504 175.328 0.186 0.000 0.917 112 H CA -0.181 55.962 56.048 0.159 0.000 1.048 112 H CB 0.137 29.959 29.762 0.099 0.000 1.417 112 H HN 0.704 nan 8.280 nan 0.000 0.445 113 N N 1.711 120.510 118.700 0.165 0.000 2.412 113 N HA -0.059 4.681 4.740 -0.000 0.000 0.258 113 N C 1.459 177.088 175.510 0.199 0.000 1.236 113 N CA 0.019 53.157 53.050 0.146 0.000 0.882 113 N CB 1.149 39.678 38.487 0.070 0.000 1.066 113 N HN -0.153 nan 8.380 nan 0.000 0.465 114 V N 2.553 122.593 119.914 0.210 0.000 2.317 114 V HA -0.308 3.811 4.120 -0.000 0.000 0.251 114 V C 2.209 178.394 176.094 0.152 0.000 1.065 114 V CA 1.663 64.088 62.300 0.208 0.000 1.049 114 V CB -0.583 31.331 31.823 0.152 0.000 0.651 114 V HN 0.763 nan 8.190 nan 0.000 0.450 115 Q N -0.606 119.251 119.800 0.096 0.000 2.124 115 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 115 Q C 2.056 178.087 176.000 0.053 0.000 0.977 115 Q CA 1.603 57.443 55.803 0.061 0.000 0.850 115 Q CB -0.550 28.211 28.738 0.038 0.000 0.901 115 Q HN 0.665 nan 8.270 nan 0.000 0.429 116 D N -0.448 119.970 120.400 0.030 0.000 2.097 116 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 116 D C 1.880 178.169 176.300 -0.019 0.000 0.984 116 D CA 1.044 55.020 54.000 -0.041 0.000 0.826 116 D CB -0.279 40.443 40.800 -0.130 0.000 0.973 116 D HN 0.449 nan 8.370 nan 0.000 0.460 117 H N 0.159 119.275 119.070 0.077 0.000 2.353 117 H HA 0.020 4.575 4.556 -0.000 0.000 0.300 117 H C 2.284 177.695 175.328 0.138 0.000 1.090 117 H CA 0.687 56.829 56.048 0.156 0.000 1.327 117 H CB -0.015 29.852 29.762 0.176 0.000 1.383 117 H HN 0.027 nan 8.280 nan 0.000 0.508 118 L N 0.438 121.779 121.223 0.196 0.000 2.083 118 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 118 L C 2.190 179.121 176.870 0.101 0.000 1.083 118 L CA 1.408 56.314 54.840 0.109 0.000 0.752 118 L CB -0.239 41.855 42.059 0.058 0.000 0.899 118 L HN 0.261 nan 8.230 nan 0.000 0.433 119 K N -0.531 119.920 120.400 0.085 0.000 2.057 119 K HA -0.142 4.177 4.320 -0.000 0.000 0.206 119 K C 2.075 178.727 176.600 0.087 0.000 1.050 119 K CA 0.984 57.310 56.287 0.066 0.000 0.935 119 K CB -0.038 32.481 32.500 0.032 0.000 0.715 119 K HN 0.218 nan 8.250 nan 0.000 0.439 120 E N 0.976 121.236 120.200 0.100 0.000 2.106 120 E HA -0.124 4.225 4.350 -0.000 0.000 0.192 120 E C 2.115 178.894 176.600 0.299 0.000 0.984 120 E CA 0.909 57.385 56.400 0.125 0.000 0.806 120 E CB -0.082 29.602 29.700 -0.027 0.000 0.750 120 E HN 0.306 nan 8.360 nan 0.000 0.458 121 L N 0.396 121.820 121.223 0.334 0.000 2.109 121 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 121 L C 2.525 179.559 176.870 0.274 0.000 1.086 121 L CA 0.915 55.950 54.840 0.325 0.000 0.760 121 L CB -0.442 41.721 42.059 0.175 0.000 0.910 121 L HN 0.047 nan 8.230 nan 0.000 0.437 122 A N -0.066 122.852 122.820 0.164 0.000 1.902 122 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 122 A C 1.893 179.580 177.584 0.171 0.000 1.181 122 A CA 1.972 54.096 52.037 0.144 0.000 0.623 122 A CB -0.484 18.574 19.000 0.098 0.000 0.818 122 A HN 0.335 nan 8.150 nan 0.000 0.443 123 D N -0.475 120.014 120.400 0.148 0.000 2.097 123 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 123 D C 2.228 178.605 176.300 0.129 0.000 0.989 123 D CA 1.287 55.358 54.000 0.117 0.000 0.827 123 D CB -0.303 40.551 40.800 0.089 0.000 0.966 123 D HN 0.463 nan 8.370 nan 0.000 0.456 124 R N -0.803 119.803 120.500 0.176 0.000 2.090 124 R HA -0.058 4.282 4.340 -0.000 0.000 0.228 124 R C 2.298 178.648 176.300 0.082 0.000 1.110 124 R CA 0.567 56.746 56.100 0.131 0.000 0.973 124 R CB -0.273 30.124 30.300 0.161 0.000 0.869 124 R HN 0.238 nan 8.270 nan 0.000 0.440 125 Y N 0.754 121.067 120.300 0.022 0.000 2.224 125 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 125 Y C 2.469 178.357 175.900 -0.021 0.000 1.146 125 Y CA 1.296 59.391 58.100 -0.009 0.000 1.182 125 Y CB -0.402 38.082 38.460 0.040 0.000 0.983 125 Y HN 0.105 nan 8.280 nan 0.000 0.524 126 A N -0.038 122.880 122.820 0.163 0.000 1.902 126 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 126 A C 2.177 179.779 177.584 0.029 0.000 1.181 126 A CA 1.609 53.698 52.037 0.086 0.000 0.623 126 A CB -0.801 18.251 19.000 0.086 0.000 0.818 126 A HN 0.348 nan 8.150 nan 0.000 0.443 127 I N -0.034 120.547 120.570 0.019 0.000 2.163 127 I HA -0.195 3.975 4.170 -0.000 0.000 0.243 127 I C 2.540 178.632 176.117 -0.042 0.000 1.085 127 I CA 1.330 62.627 61.300 -0.006 0.000 1.347 127 I CB -1.331 36.667 38.000 -0.003 0.000 1.044 127 I HN 0.156 nan 8.210 nan 0.000 0.408 128 V N 1.236 121.087 119.914 -0.105 0.000 2.307 128 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 128 V C 2.829 178.849 176.094 -0.123 0.000 1.045 128 V CA 1.708 63.903 62.300 -0.175 0.000 1.024 128 V CB -1.188 30.385 31.823 -0.418 0.000 0.651 128 V HN 0.445 nan 8.190 nan 0.000 0.449 129 A N 0.713 123.468 122.820 -0.109 0.000 1.865 129 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 129 A C 2.063 179.626 177.584 -0.034 0.000 1.191 129 A CA 2.313 54.311 52.037 -0.065 0.000 0.623 129 A CB -0.780 18.207 19.000 -0.022 0.000 0.826 129 A HN 0.589 nan 8.150 nan 0.000 0.444 130 N N -0.154 118.535 118.700 -0.019 0.000 2.166 130 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 130 N C 1.443 176.947 175.510 -0.010 0.000 1.019 130 N CA 1.672 54.715 53.050 -0.011 0.000 0.856 130 N CB -0.486 38.000 38.487 -0.001 0.000 0.993 130 N HN 0.712 nan 8.380 nan 0.000 0.426 131 D N 0.057 120.452 120.400 -0.007 0.000 2.123 131 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 131 D C 1.851 178.159 176.300 0.012 0.000 0.976 131 D CA 0.389 54.391 54.000 0.003 0.000 0.831 131 D CB 0.036 40.841 40.800 0.008 0.000 0.974 131 D HN -0.056 nan 8.370 nan 0.000 0.469 132 V N 0.231 120.162 119.914 0.029 0.000 2.515 132 V HA -0.116 4.003 4.120 -0.000 0.000 0.250 132 V C 2.375 178.467 176.094 -0.005 0.000 1.058 132 V CA 1.608 63.934 62.300 0.043 0.000 1.064 132 V CB -0.445 31.459 31.823 0.136 0.000 0.675 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.306 120.183 120.500 -0.018 0.000 2.081 133 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 133 R C 2.363 178.646 176.300 -0.028 0.000 1.131 133 R CA 1.855 57.936 56.100 -0.033 0.000 0.960 133 R CB -0.127 30.151 30.300 -0.037 0.000 0.856 133 R HN 0.476 nan 8.270 nan 0.000 0.436 134 K N -0.433 119.956 120.400 -0.019 0.000 2.155 134 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 134 K C 1.955 178.544 176.600 -0.018 0.000 1.052 134 K CA 1.049 57.326 56.287 -0.017 0.000 0.948 134 K CB -0.005 32.489 32.500 -0.011 0.000 0.728 134 K HN 0.161 nan 8.250 nan 0.000 0.448 135 A N 1.412 124.223 122.820 -0.015 0.000 1.978 135 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 135 A C 2.049 179.616 177.584 -0.029 0.000 1.170 135 A CA 1.251 53.277 52.037 -0.019 0.000 0.636 135 A CB -0.647 18.344 19.000 -0.014 0.000 0.810 135 A HN 0.187 nan 8.150 nan 0.000 0.448 136 I N -0.265 120.284 120.570 -0.034 0.000 2.163 136 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 136 I C 2.632 178.729 176.117 -0.034 0.000 1.085 136 I CA 1.356 62.631 61.300 -0.040 0.000 1.347 136 I CB -0.634 37.339 38.000 -0.046 0.000 1.044 136 I HN 0.391 nan 8.210 nan 0.000 0.408 137 G N -0.050 108.733 108.800 -0.029 0.000 2.509 137 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 137 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 137 G C 1.469 176.356 174.900 -0.022 0.000 1.124 137 G CA 0.396 45.481 45.100 -0.025 0.000 0.776 137 G HN 0.445 nan 8.290 nan 0.000 0.547 138 E N 0.020 120.207 120.200 -0.022 0.000 2.400 138 E HA 0.282 4.632 4.350 -0.000 0.000 0.195 138 E C 1.339 177.926 176.600 -0.022 0.000 1.012 138 E CA -0.052 56.337 56.400 -0.019 0.000 0.875 138 E CB 0.338 30.028 29.700 -0.017 0.000 0.859 138 E HN 0.301 nan 8.360 nan 0.000 0.498 139 A N 1.930 124.734 122.820 -0.026 0.000 2.457 139 A HA 0.045 4.365 4.320 -0.000 0.000 0.298 139 A C 0.851 178.418 177.584 -0.027 0.000 1.288 139 A CA -0.167 51.852 52.037 -0.029 0.000 0.956 139 A CB 0.173 19.151 19.000 -0.037 0.000 1.135 139 A HN -0.062 nan 8.150 nan 0.000 0.535 140 K N 1.567 121.953 120.400 -0.024 0.000 2.296 140 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 140 K C 0.117 176.703 176.600 -0.024 0.000 1.048 140 K CA 0.572 56.846 56.287 -0.022 0.000 0.966 140 K CB -0.221 32.268 32.500 -0.019 0.000 0.754 140 K HN 0.826 nan 8.250 nan 0.000 0.466 141 D N 1.888 122.272 120.400 -0.026 0.000 2.339 141 D HA -0.004 4.636 4.640 -0.000 0.000 0.256 141 D C 0.509 176.791 176.300 -0.030 0.000 1.214 141 D CA -0.016 53.967 54.000 -0.028 0.000 0.877 141 D CB 0.722 41.503 40.800 -0.031 0.000 1.111 141 D HN -0.095 nan 8.370 nan 0.000 0.478 142 D N 3.212 123.595 120.400 -0.028 0.000 2.116 142 D HA -0.182 4.457 4.640 -0.000 0.000 0.193 142 D C 1.077 177.359 176.300 -0.031 0.000 0.998 142 D CA 1.089 55.072 54.000 -0.028 0.000 0.836 142 D CB 0.061 40.846 40.800 -0.025 0.000 0.951 142 D HN 0.558 nan 8.370 nan 0.000 0.449 143 D N -0.008 120.374 120.400 -0.031 0.000 2.123 143 D HA -0.103 4.537 4.640 -0.000 0.000 0.196 143 D C 2.043 178.320 176.300 -0.039 0.000 0.992 143 D CA 1.160 55.140 54.000 -0.033 0.000 0.833 143 D CB -0.552 40.229 40.800 -0.032 0.000 0.954 143 D HN 0.169 nan 8.370 nan 0.000 0.455 144 T N 0.556 115.085 114.554 -0.042 0.000 2.746 144 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 144 T C 2.001 176.668 174.700 -0.055 0.000 1.039 144 T CA 1.462 63.532 62.100 -0.051 0.000 1.142 144 T CB -0.283 68.556 68.868 -0.049 0.000 0.866 144 T HN 0.203 nan 8.240 nan 0.000 0.444 145 A N 1.444 124.235 122.820 -0.047 0.000 1.933 145 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 145 A C 2.068 179.621 177.584 -0.051 0.000 1.175 145 A CA 2.131 54.140 52.037 -0.048 0.000 0.628 145 A CB -0.808 18.168 19.000 -0.039 0.000 0.814 145 A HN 0.547 nan 8.150 nan 0.000 0.444 146 D N -0.287 120.086 120.400 -0.045 0.000 2.097 146 D HA -0.116 4.523 4.640 -0.000 0.000 0.195 146 D C 1.714 177.985 176.300 -0.048 0.000 0.989 146 D CA 1.397 55.371 54.000 -0.042 0.000 0.827 146 D CB -0.209 40.571 40.800 -0.034 0.000 0.966 146 D HN 0.469 nan 8.370 nan 0.000 0.456 147 I N 0.087 120.626 120.570 -0.052 0.000 2.208 147 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 147 I C 2.247 178.307 176.117 -0.096 0.000 1.097 147 I CA 0.782 62.048 61.300 -0.057 0.000 1.363 147 I CB -0.192 37.769 38.000 -0.066 0.000 1.051 147 I HN 0.150 nan 8.210 nan 0.000 0.413 148 L N -0.284 120.875 121.223 -0.108 0.000 2.141 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 148 L C 2.527 179.322 176.870 -0.124 0.000 1.094 148 L CA 1.223 55.984 54.840 -0.131 0.000 0.763 148 L CB -0.917 41.082 42.059 -0.100 0.000 0.908 148 L HN 0.252 nan 8.230 nan 0.000 0.437 149 T N -0.041 114.455 114.554 -0.097 0.000 2.737 149 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 149 T C 2.078 176.710 174.700 -0.113 0.000 1.038 149 T CA 1.287 63.331 62.100 -0.092 0.000 1.144 149 T CB -0.162 68.666 68.868 -0.067 0.000 0.866 149 T HN 0.434 nan 8.240 nan 0.000 0.434 150 A N 1.458 124.220 122.820 -0.096 0.000 1.902 150 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 150 A C 2.620 180.061 177.584 -0.239 0.000 1.181 150 A CA 1.841 53.836 52.037 -0.070 0.000 0.623 150 A CB -1.072 17.956 19.000 0.045 0.000 0.818 150 A HN 0.500 nan 8.150 nan 0.000 0.443 151 A N -0.814 121.746 122.820 -0.433 0.000 1.898 151 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 151 A C 2.496 179.845 177.584 -0.392 0.000 1.181 151 A CA 2.151 53.705 52.037 -0.805 0.000 0.620 151 A CB -0.967 17.690 19.000 -0.571 0.000 0.819 151 A HN 0.605 nan 8.150 nan 0.000 0.442 152 S N -0.592 114.973 115.700 -0.226 0.000 2.368 152 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 152 S C 2.170 176.643 174.600 -0.211 0.000 1.030 152 S CA 1.456 59.558 58.200 -0.163 0.000 0.999 152 S CB -0.357 62.777 63.200 -0.110 0.000 0.844 152 S HN 0.600 nan 8.310 nan 0.000 0.459 153 R N 0.466 120.839 120.500 -0.213 0.000 2.096 153 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 153 R C 1.939 178.042 176.300 -0.329 0.000 1.127 153 R CA 1.685 57.657 56.100 -0.214 0.000 0.968 153 R CB -0.343 29.865 30.300 -0.153 0.000 0.861 153 R HN 0.423 nan 8.270 nan 0.000 0.440 154 D N 0.191 120.329 120.400 -0.436 0.000 2.103 154 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 154 D C 1.916 177.489 176.300 -1.210 0.000 0.978 154 D CA 0.689 54.179 54.000 -0.851 0.000 0.829 154 D CB -0.032 40.374 40.800 -0.656 0.000 0.981 154 D HN 0.016 nan 8.370 nan 0.000 0.464 155 L N 1.168 121.993 121.223 -0.664 0.000 2.042 155 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 155 L C 1.701 178.430 176.870 -0.234 0.000 1.076 155 L CA 1.695 56.305 54.840 -0.384 0.000 0.749 155 L CB -0.861 41.068 42.059 -0.216 0.000 0.893 155 L HN 0.028 nan 8.230 nan 0.000 0.432 156 D N -0.575 119.691 120.400 -0.224 0.000 2.144 156 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 156 D C 2.172 178.430 176.300 -0.070 0.000 0.978 156 D CA 0.912 54.845 54.000 -0.112 0.000 0.833 156 D CB 0.051 40.779 40.800 -0.121 0.000 0.961 156 D HN 0.259 nan 8.370 nan 0.000 0.470 157 K N -0.179 120.099 120.400 -0.203 0.000 2.057 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 157 K C 1.878 178.463 176.600 -0.025 0.000 1.050 157 K CA 0.880 57.109 56.287 -0.097 0.000 0.935 157 K CB -0.095 32.238 32.500 -0.278 0.000 0.715 157 K HN -0.029 nan 8.250 nan 0.000 0.439 158 F N 1.321 121.065 119.950 -0.343 0.000 2.134 158 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 158 F C 2.206 177.886 175.800 -0.200 0.000 1.097 158 F CA 0.481 58.108 58.000 -0.622 0.000 1.264 158 F CB -1.226 37.225 39.000 -0.915 0.000 1.001 158 F HN 0.085 nan 8.300 nan 0.000 0.479 159 L N -0.312 121.014 121.223 0.172 0.000 2.012 159 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 159 L C 2.294 179.306 176.870 0.237 0.000 1.073 159 L CA 1.797 56.746 54.840 0.181 0.000 0.748 159 L CB -1.293 40.873 42.059 0.178 0.000 0.891 159 L HN 0.307 nan 8.230 nan 0.000 0.431 160 W N -0.277 121.067 121.300 0.073 0.000 2.335 160 W HA -0.270 4.389 4.660 -0.001 0.000 0.311 160 W C 2.218 178.906 176.519 0.282 0.000 1.213 160 W CA 1.680 59.101 57.345 0.126 0.000 1.274 160 W CB -0.795 28.709 29.460 0.074 0.000 1.148 160 W HN 0.175 nan 8.180 nan 0.000 0.498 161 F N 0.698 120.574 119.950 -0.124 0.000 2.126 161 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 161 F C 2.368 178.090 175.800 -0.131 0.000 1.096 161 F CA 1.532 59.367 58.000 -0.274 0.000 1.255 161 F CB -1.425 37.605 39.000 0.050 0.000 0.997 161 F HN -0.089 nan 8.300 nan 0.000 0.479 162 I N -0.216 120.465 120.570 0.184 0.000 2.142 162 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 162 I C 2.295 178.429 176.117 0.029 0.000 1.078 162 I CA 1.437 62.770 61.300 0.055 0.000 1.343 162 I CB -0.498 37.492 38.000 -0.017 0.000 1.046 162 I HN 0.109 nan 8.210 nan 0.000 0.405 163 E N -0.030 120.211 120.200 0.068 0.000 2.110 163 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 163 E C 2.273 178.894 176.600 0.035 0.000 0.988 163 E CA 1.511 57.954 56.400 0.071 0.000 0.804 163 E CB -0.216 29.559 29.700 0.126 0.000 0.745 163 E HN 0.544 nan 8.360 nan 0.000 0.458 164 C N 1.353 120.643 119.300 -0.016 0.000 2.422 164 C HA -0.033 4.427 4.460 -0.000 0.000 0.286 164 C C 1.995 176.930 174.990 -0.091 0.000 1.412 164 C CA 0.251 59.225 59.018 -0.073 0.000 1.786 164 C CB -1.014 26.584 27.740 -0.236 0.000 1.835 164 C HN 0.400 nan 8.230 nan 0.000 0.533 165 N N 0.564 119.209 118.700 -0.091 0.000 2.412 165 N HA 0.190 4.930 4.740 -0.000 0.000 0.184 165 N C 0.253 175.741 175.510 -0.037 0.000 1.101 165 N CA 0.390 53.388 53.050 -0.087 0.000 0.881 165 N CB 0.155 38.576 38.487 -0.110 0.000 0.969 165 N HN 0.509 nan 8.380 nan 0.000 0.459 166 I N 2.043 122.606 120.570 -0.013 0.000 2.416 166 I HA 0.022 4.192 4.170 -0.000 0.000 0.288 166 I C 0.845 176.966 176.117 0.007 0.000 1.051 166 I CA -0.145 61.160 61.300 0.007 0.000 1.375 166 I CB 0.767 38.781 38.000 0.023 0.000 1.407 166 I HN -0.083 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.205 120.200 0.008 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.405 56.400 0.008 0.000 0.976 167 E CB 0.000 29.704 29.700 0.007 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440