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 3d0b_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.614 176.600 0.024 0.000 1.382 16 E CA 0.000 56.409 56.400 0.015 0.000 0.976 16 E CB 0.000 29.703 29.700 0.005 0.000 0.812 17 V N 1.517 121.429 119.914 -0.003 0.000 2.398 17 V HA 0.340 4.484 4.120 0.039 0.000 0.286 17 V C -0.376 175.680 176.094 -0.064 0.000 1.026 17 V CA -0.535 61.761 62.300 -0.007 0.000 0.868 17 V CB 1.262 33.073 31.823 -0.019 0.000 0.982 17 V HN 0.595 nan 8.190 nan 0.000 0.443 18 E N 2.484 122.647 120.200 -0.062 0.000 2.191 18 E HA 0.519 4.892 4.350 0.039 0.000 0.278 18 E C -0.714 175.634 176.600 -0.420 0.000 0.972 18 E CA -0.468 55.774 56.400 -0.263 0.000 0.804 18 E CB 1.828 31.395 29.700 -0.222 0.000 1.110 18 E HN 0.633 nan 8.360 nan 0.000 0.394 19 T N 3.030 117.197 114.554 -0.645 0.000 2.797 19 T HA 0.515 4.888 4.350 0.039 0.000 0.279 19 T C -0.845 173.285 174.700 -0.950 0.000 0.991 19 T CA -0.533 61.209 62.100 -0.596 0.000 0.979 19 T CB 0.335 68.990 68.868 -0.356 0.000 0.943 19 T HN 0.205 nan 8.240 nan 0.000 0.444 20 F N 0.967 120.482 119.950 -0.726 0.000 2.563 20 F HA 0.697 5.248 4.527 0.039 0.000 0.316 20 F C 0.333 175.680 175.800 -0.755 0.000 1.076 20 F CA -1.346 56.162 58.000 -0.820 0.000 0.921 20 F CB 1.432 39.636 39.000 -1.327 0.000 1.209 20 F HN 0.610 nan 8.300 nan 0.000 0.462 21 A N 2.164 124.860 122.820 -0.207 0.000 2.328 21 A HA 0.615 4.958 4.320 0.039 0.000 0.284 21 A C -0.830 176.800 177.584 0.077 0.000 1.160 21 A CA -0.387 51.609 52.037 -0.069 0.000 0.818 21 A CB -0.149 18.854 19.000 0.005 0.000 1.087 21 A HN 0.535 nan 8.150 nan 0.000 0.504 22 F N 1.524 121.630 119.950 0.261 0.000 2.553 22 F HA 0.118 4.669 4.527 0.040 0.000 0.356 22 F C 1.677 177.577 175.800 0.167 0.000 1.142 22 F CA 0.538 58.724 58.000 0.311 0.000 1.322 22 F CB 0.655 39.794 39.000 0.233 0.000 1.126 22 F HN 0.695 nan 8.300 nan 0.000 0.599 23 Q N 2.266 122.282 119.800 0.361 0.000 2.432 23 Q HA 0.267 4.630 4.340 0.039 0.000 0.264 23 Q C 0.916 177.006 176.000 0.149 0.000 1.035 23 Q CA -0.004 55.919 55.803 0.201 0.000 0.908 23 Q CB 0.413 29.242 28.738 0.152 0.000 1.280 23 Q HN 0.793 nan 8.270 nan 0.000 0.455 24 A N 2.335 125.208 122.820 0.088 0.000 1.917 24 A HA -0.286 4.058 4.320 0.039 0.000 0.219 24 A C 1.823 179.409 177.584 0.003 0.000 1.182 24 A CA 2.052 54.116 52.037 0.045 0.000 0.633 24 A CB -0.517 18.500 19.000 0.028 0.000 0.819 24 A HN 0.878 nan 8.150 nan 0.000 0.448 25 E N -0.109 120.089 120.200 -0.003 0.000 2.077 25 E HA -0.127 4.246 4.350 0.039 0.000 0.193 25 E C 1.890 178.425 176.600 -0.108 0.000 0.989 25 E CA 1.155 57.529 56.400 -0.044 0.000 0.800 25 E CB -0.230 29.456 29.700 -0.023 0.000 0.746 25 E HN 0.579 nan 8.360 nan 0.000 0.452 26 I N 0.832 121.335 120.570 -0.111 0.000 2.202 26 I HA -0.187 4.006 4.170 0.039 0.000 0.242 26 I C 2.289 178.158 176.117 -0.413 0.000 1.091 26 I CA 1.302 62.420 61.300 -0.303 0.000 1.368 26 I CB -1.524 36.362 38.000 -0.189 0.000 1.058 26 I HN 0.060 nan 8.210 nan 0.000 0.410 27 A N 0.242 122.923 122.820 -0.230 0.000 1.908 27 A HA -0.293 4.051 4.320 0.039 0.000 0.218 27 A C 2.371 179.837 177.584 -0.198 0.000 1.181 27 A CA 2.051 53.962 52.037 -0.210 0.000 0.627 27 A CB -0.829 18.168 19.000 -0.005 0.000 0.818 27 A HN 0.541 nan 8.150 nan 0.000 0.445 28 Q N -1.161 118.549 119.800 -0.149 0.000 2.050 28 Q HA -0.174 4.189 4.340 0.039 0.000 0.202 28 Q C 2.025 177.924 176.000 -0.168 0.000 0.980 28 Q CA 1.653 57.377 55.803 -0.130 0.000 0.840 28 Q CB -0.224 28.454 28.738 -0.100 0.000 0.898 28 Q HN 0.562 nan 8.270 nan 0.000 0.424 29 L N 0.278 121.372 121.223 -0.216 0.000 2.046 29 L HA -0.154 4.209 4.340 0.039 0.000 0.208 29 L C 2.116 178.849 176.870 -0.227 0.000 1.077 29 L CA 1.762 56.475 54.840 -0.212 0.000 0.747 29 L CB -0.383 41.533 42.059 -0.239 0.000 0.896 29 L HN 0.319 nan 8.230 nan 0.000 0.432 30 M N -1.391 118.000 119.600 -0.349 0.000 2.117 30 M HA -0.212 4.291 4.480 0.039 0.000 0.262 30 M C 2.256 178.427 176.300 -0.215 0.000 1.065 30 M CA 1.892 56.984 55.300 -0.347 0.000 1.114 30 M CB -0.403 31.861 32.600 -0.560 0.000 1.361 30 M HN 0.235 nan 8.290 nan 0.000 0.408 31 S N 0.976 116.568 115.700 -0.180 0.000 2.368 31 S HA -0.141 4.352 4.470 0.039 0.000 0.225 31 S C 1.810 176.364 174.600 -0.076 0.000 1.030 31 S CA 1.196 59.332 58.200 -0.108 0.000 0.999 31 S CB -0.464 62.683 63.200 -0.089 0.000 0.844 31 S HN 0.455 nan 8.310 nan 0.000 0.459 32 L N 1.231 122.398 121.223 -0.093 0.000 2.042 32 L HA -0.102 4.261 4.340 0.039 0.000 0.210 32 L C 2.021 178.863 176.870 -0.048 0.000 1.076 32 L CA 1.488 56.281 54.840 -0.080 0.000 0.749 32 L CB -0.276 41.708 42.059 -0.125 0.000 0.893 32 L HN 0.285 nan 8.230 nan 0.000 0.432 33 I N -0.315 120.233 120.570 -0.037 0.000 2.286 33 I HA -0.325 3.868 4.170 0.039 0.000 0.248 33 I C 2.280 178.418 176.117 0.035 0.000 1.115 33 I CA 1.452 62.760 61.300 0.013 0.000 1.392 33 I CB -0.155 37.877 38.000 0.054 0.000 1.065 33 I HN 0.269 nan 8.210 nan 0.000 0.418 34 I N 0.581 121.163 120.570 0.021 0.000 2.353 34 I HA -0.214 3.979 4.170 0.039 0.000 0.248 34 I C 1.870 178.013 176.117 0.043 0.000 1.119 34 I CA 1.097 62.422 61.300 0.041 0.000 1.417 34 I CB -0.302 37.712 38.000 0.023 0.000 1.078 34 I HN 0.283 nan 8.210 nan 0.000 0.421 35 N N -0.292 118.423 118.700 0.026 0.000 2.409 35 N HA 0.021 4.784 4.740 0.039 0.000 0.174 35 N C 0.541 176.093 175.510 0.070 0.000 1.037 35 N CA 0.448 53.522 53.050 0.041 0.000 0.898 35 N CB -0.148 38.349 38.487 0.017 0.000 1.010 35 N HN 0.141 nan 8.380 nan 0.000 0.445 36 T N 1.819 116.408 114.554 0.058 0.000 2.888 36 T HA 0.045 4.418 4.350 0.039 0.000 0.301 36 T C -0.117 174.682 174.700 0.166 0.000 1.001 36 T CA -0.290 61.864 62.100 0.091 0.000 1.147 36 T CB 0.176 69.063 68.868 0.031 0.000 0.931 36 T HN 0.024 nan 8.240 nan 0.000 0.541 37 F N 5.106 125.106 119.950 0.083 0.000 2.502 37 F HA 0.391 4.942 4.527 0.040 0.000 0.371 37 F C -0.550 175.364 175.800 0.191 0.000 1.083 37 F CA -0.610 57.453 58.000 0.105 0.000 1.174 37 F CB 0.017 39.056 39.000 0.066 0.000 1.096 37 F HN 0.563 nan 8.300 nan 0.000 0.545 38 Y N 4.794 124.732 120.300 -0.603 0.000 2.274 38 Y HA 0.203 4.771 4.550 0.031 0.000 0.323 38 Y C 0.038 175.683 175.900 -0.425 0.000 1.171 38 Y CA -0.652 57.211 58.100 -0.396 0.000 1.163 38 Y CB 1.094 39.475 38.460 -0.131 0.000 1.183 38 Y HN 0.520 nan 8.280 nan 0.000 0.424 39 S N 2.857 118.056 115.700 -0.835 0.000 2.461 39 S HA -0.092 4.401 4.470 0.039 0.000 0.228 39 S C 0.977 175.330 174.600 -0.412 0.000 1.005 39 S CA 0.633 58.508 58.200 -0.542 0.000 0.942 39 S CB -0.144 62.833 63.200 -0.371 0.000 0.776 39 S HN 0.747 nan 8.310 nan 0.000 0.514 40 N N 1.600 119.858 118.700 -0.736 0.000 3.243 40 N HA 0.076 4.839 4.740 0.039 0.000 0.310 40 N C 0.691 176.191 175.510 -0.016 0.000 1.313 40 N CA -0.072 52.761 53.050 -0.363 0.000 1.204 40 N CB 0.021 38.267 38.487 -0.402 0.000 1.483 40 N HN 0.297 nan 8.380 nan 0.000 0.553 41 K N 0.375 120.813 120.400 0.062 0.000 2.283 41 K HA -0.149 4.194 4.320 0.039 0.000 0.202 41 K C 1.635 178.355 176.600 0.199 0.000 1.048 41 K CA 0.934 57.325 56.287 0.174 0.000 0.948 41 K CB 0.146 32.733 32.500 0.144 0.000 0.742 41 K HN 0.574 nan 8.250 nan 0.000 0.458 42 E N 1.474 121.788 120.200 0.190 0.000 2.331 42 E HA -0.201 4.172 4.350 0.039 0.000 0.199 42 E C 1.682 178.187 176.600 -0.158 0.000 1.008 42 E CA 1.097 57.562 56.400 0.109 0.000 0.843 42 E CB -0.654 29.196 29.700 0.249 0.000 0.761 42 E HN 0.453 nan 8.360 nan 0.000 0.507 43 I N -0.183 120.324 120.570 -0.106 0.000 2.916 43 I HA -0.101 4.093 4.170 0.039 0.000 0.267 43 I C 2.212 178.175 176.117 -0.256 0.000 1.263 43 I CA 0.610 61.745 61.300 -0.274 0.000 1.471 43 I CB -0.942 36.959 38.000 -0.166 0.000 1.089 43 I HN 0.155 nan 8.210 nan 0.000 0.468 44 F N 0.796 120.640 119.950 -0.177 0.000 2.161 44 F HA -0.168 4.384 4.527 0.042 0.000 0.300 44 F C 1.930 177.625 175.800 -0.176 0.000 1.089 44 F CA 1.460 59.346 58.000 -0.190 0.000 1.282 44 F CB -1.075 37.779 39.000 -0.244 0.000 1.010 44 F HN 0.187 nan 8.300 nan 0.000 0.485 45 L N 2.022 122.328 121.223 -1.529 0.000 2.056 45 L HA -0.063 4.300 4.340 0.039 0.000 0.207 45 L C 2.839 179.438 176.870 -0.451 0.000 1.078 45 L CA 2.170 56.346 54.840 -1.107 0.000 0.749 45 L CB -0.931 40.476 42.059 -1.087 0.000 0.901 45 L HN 0.350 nan 8.230 nan 0.000 0.433 46 R N -1.048 119.228 120.500 -0.372 0.000 2.120 46 R HA -0.114 4.250 4.340 0.039 0.000 0.234 46 R C 1.734 177.943 176.300 -0.152 0.000 1.123 46 R CA 1.435 57.414 56.100 -0.202 0.000 0.975 46 R CB -0.832 29.357 30.300 -0.184 0.000 0.866 46 R HN 0.308 nan 8.270 nan 0.000 0.446 47 E N 1.388 121.488 120.200 -0.167 0.000 2.072 47 E HA -0.090 4.284 4.350 0.039 0.000 0.191 47 E C 2.193 178.754 176.600 -0.065 0.000 0.985 47 E CA 1.126 57.466 56.400 -0.101 0.000 0.801 47 E CB -0.200 29.448 29.700 -0.087 0.000 0.750 47 E HN 0.437 nan 8.360 nan 0.000 0.452 48 L N 0.395 121.579 121.223 -0.065 0.000 2.093 48 L HA -0.076 4.287 4.340 0.039 0.000 0.208 48 L C 2.555 179.403 176.870 -0.036 0.000 1.085 48 L CA 0.724 55.553 54.840 -0.017 0.000 0.755 48 L CB -0.385 41.685 42.059 0.020 0.000 0.904 48 L HN 0.059 nan 8.230 nan 0.000 0.435 49 I N -0.790 119.743 120.570 -0.061 0.000 2.286 49 I HA -0.287 3.906 4.170 0.039 0.000 0.248 49 I C 2.851 178.955 176.117 -0.022 0.000 1.115 49 I CA 1.190 62.467 61.300 -0.038 0.000 1.392 49 I CB -0.243 37.732 38.000 -0.040 0.000 1.065 49 I HN 0.222 nan 8.210 nan 0.000 0.418 50 S N 1.172 116.854 115.700 -0.030 0.000 2.359 50 S HA -0.202 4.291 4.470 0.039 0.000 0.224 50 S C 1.900 176.483 174.600 -0.029 0.000 1.035 50 S CA 1.780 59.969 58.200 -0.020 0.000 1.018 50 S CB -0.284 62.896 63.200 -0.033 0.000 0.876 50 S HN 0.410 nan 8.310 nan 0.000 0.448 51 N N 1.340 120.015 118.700 -0.042 0.000 2.069 51 N HA -0.040 4.724 4.740 0.039 0.000 0.191 51 N C 1.996 177.462 175.510 -0.074 0.000 1.031 51 N CA 1.548 54.562 53.050 -0.060 0.000 0.852 51 N CB -0.942 37.511 38.487 -0.056 0.000 1.018 51 N HN 0.370 nan 8.380 nan 0.000 0.423 52 S N 0.241 115.900 115.700 -0.068 0.000 2.356 52 S HA -0.129 4.364 4.470 0.039 0.000 0.223 52 S C 2.118 176.642 174.600 -0.127 0.000 1.032 52 S CA 1.260 59.401 58.200 -0.098 0.000 1.005 52 S CB -0.471 62.682 63.200 -0.079 0.000 0.867 52 S HN 0.406 nan 8.310 nan 0.000 0.449 53 S N 1.321 116.989 115.700 -0.054 0.000 2.359 53 S HA -0.193 4.300 4.470 0.039 0.000 0.224 53 S C 1.502 176.105 174.600 0.004 0.000 1.035 53 S CA 1.670 59.881 58.200 0.018 0.000 1.018 53 S CB -0.659 62.623 63.200 0.136 0.000 0.876 53 S HN 0.402 nan 8.310 nan 0.000 0.448 54 D N 1.250 121.641 120.400 -0.015 0.000 2.123 54 D HA -0.017 4.646 4.640 0.039 0.000 0.196 54 D C 2.192 178.459 176.300 -0.055 0.000 0.992 54 D CA 1.353 55.339 54.000 -0.024 0.000 0.833 54 D CB -0.672 40.104 40.800 -0.041 0.000 0.954 54 D HN 0.498 nan 8.370 nan 0.000 0.455 55 A N 0.286 123.049 122.820 -0.095 0.000 1.930 55 A HA -0.082 4.261 4.320 0.039 0.000 0.217 55 A C 2.349 179.843 177.584 -0.149 0.000 1.175 55 A CA 0.797 52.767 52.037 -0.112 0.000 0.627 55 A CB -0.654 18.269 19.000 -0.127 0.000 0.815 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 L N -0.558 120.514 121.223 -0.251 0.000 2.056 56 L HA -0.165 4.199 4.340 0.039 0.000 0.207 56 L C 2.097 178.877 176.870 -0.150 0.000 1.078 56 L CA 1.323 55.922 54.840 -0.402 0.000 0.749 56 L CB -0.591 40.819 42.059 -1.082 0.000 0.901 56 L HN 0.255 nan 8.230 nan 0.000 0.433 57 D N 0.120 120.527 120.400 0.012 0.000 2.133 57 D HA -0.231 4.432 4.640 0.039 0.000 0.195 57 D C 2.098 178.457 176.300 0.099 0.000 0.997 57 D CA 1.283 55.375 54.000 0.154 0.000 0.840 57 D CB -0.031 40.842 40.800 0.121 0.000 0.947 57 D HN 0.218 nan 8.370 nan 0.000 0.452 58 K N -0.017 120.401 120.400 0.031 0.000 2.002 58 K HA -0.129 4.214 4.320 0.039 0.000 0.209 58 K C 2.137 178.769 176.600 0.052 0.000 1.048 58 K CA 0.693 57.002 56.287 0.037 0.000 0.930 58 K CB -0.226 32.273 32.500 -0.001 0.000 0.714 58 K HN -0.019 nan 8.250 nan 0.000 0.438 59 I N 1.519 122.086 120.570 -0.006 0.000 2.286 59 I HA -0.216 3.977 4.170 0.039 0.000 0.248 59 I C 2.358 178.484 176.117 0.015 0.000 1.115 59 I CA 1.278 62.563 61.300 -0.025 0.000 1.392 59 I CB -0.269 37.678 38.000 -0.088 0.000 1.065 59 I HN 0.154 nan 8.210 nan 0.000 0.418 60 R N -0.996 119.534 120.500 0.051 0.000 2.083 60 R HA -0.268 4.095 4.340 0.039 0.000 0.237 60 R C 2.464 178.819 176.300 0.091 0.000 1.137 60 R CA 2.063 58.214 56.100 0.085 0.000 0.951 60 R CB -0.674 29.723 30.300 0.161 0.000 0.851 60 R HN 0.415 nan 8.270 nan 0.000 0.434 61 Y N 1.466 121.777 120.300 0.018 0.000 2.145 61 Y HA -0.172 4.402 4.550 0.040 0.000 0.286 61 Y C 2.038 177.939 175.900 0.002 0.000 1.145 61 Y CA 2.000 60.106 58.100 0.011 0.000 1.148 61 Y CB 0.026 38.493 38.460 0.011 0.000 0.981 61 Y HN 0.198 nan 8.280 nan 0.000 0.507 62 E N -0.797 119.471 120.200 0.113 0.000 2.110 62 E HA -0.217 4.156 4.350 0.039 0.000 0.193 62 E C 2.276 178.856 176.600 -0.033 0.000 0.988 62 E CA 1.500 57.924 56.400 0.040 0.000 0.804 62 E CB -0.278 29.449 29.700 0.044 0.000 0.745 62 E HN 0.535 nan 8.360 nan 0.000 0.458 63 S N 0.819 116.498 115.700 -0.036 0.000 2.447 63 S HA -0.076 4.417 4.470 0.039 0.000 0.233 63 S C 2.012 176.567 174.600 -0.074 0.000 1.006 63 S CA 0.480 58.651 58.200 -0.047 0.000 0.957 63 S CB -0.369 62.812 63.200 -0.032 0.000 0.773 63 S HN 0.189 nan 8.310 nan 0.000 0.507 64 L N 1.685 122.829 121.223 -0.131 0.000 2.201 64 L HA -0.053 4.310 4.340 0.039 0.000 0.212 64 L C 2.981 179.770 176.870 -0.134 0.000 1.105 64 L CA 1.606 56.348 54.840 -0.164 0.000 0.775 64 L CB -1.051 40.828 42.059 -0.299 0.000 0.913 64 L HN 0.645 nan 8.230 nan 0.000 0.440 65 T N -5.621 108.860 114.554 -0.122 0.000 3.023 65 T HA 0.007 4.380 4.350 0.039 0.000 0.249 65 T C 0.602 175.273 174.700 -0.047 0.000 1.050 65 T CA -0.021 62.032 62.100 -0.079 0.000 1.088 65 T CB 0.234 69.062 68.868 -0.067 0.000 0.946 65 T HN 0.006 nan 8.240 nan 0.000 0.480 66 D N 1.886 122.260 120.400 -0.043 0.000 2.378 66 D HA 0.395 5.058 4.640 0.039 0.000 0.265 66 D C -2.288 173.994 176.300 -0.030 0.000 1.229 66 D CA -2.501 51.482 54.000 -0.028 0.000 0.914 66 D CB 1.768 42.558 40.800 -0.016 0.000 1.140 66 D HN -0.065 nan 8.370 nan 0.000 0.516 67 P HA -0.147 nan 4.420 nan 0.000 0.218 67 P C 1.356 178.642 177.300 -0.023 0.000 1.146 67 P CA 0.993 64.077 63.100 -0.027 0.000 0.813 67 P CB 0.184 31.870 31.700 -0.024 0.000 0.778 68 S N -0.714 114.974 115.700 -0.020 0.000 2.507 68 S HA -0.089 4.405 4.470 0.039 0.000 0.235 68 S C 1.633 176.219 174.600 -0.023 0.000 0.988 68 S CA 0.723 58.913 58.200 -0.017 0.000 0.944 68 S CB -0.879 62.314 63.200 -0.012 0.000 0.762 68 S HN 0.184 nan 8.310 nan 0.000 0.526 69 K N 0.670 121.053 120.400 -0.029 0.000 2.442 69 K HA 0.165 4.508 4.320 0.039 0.000 0.198 69 K C 1.164 177.733 176.600 -0.052 0.000 1.042 69 K CA 0.695 56.955 56.287 -0.044 0.000 0.958 69 K CB -0.266 32.206 32.500 -0.048 0.000 0.766 69 K HN 0.462 nan 8.250 nan 0.000 0.474 70 L N 0.449 121.649 121.223 -0.038 0.000 2.607 70 L HA 0.019 4.382 4.340 0.039 0.000 0.228 70 L C 0.751 177.606 176.870 -0.026 0.000 1.123 70 L CA -0.100 54.719 54.840 -0.035 0.000 0.890 70 L CB 0.049 42.093 42.059 -0.024 0.000 1.103 70 L HN 0.013 nan 8.230 nan 0.000 0.468 71 D N 0.467 120.852 120.400 -0.024 0.000 2.182 71 D HA -0.168 4.495 4.640 0.039 0.000 0.201 71 D C 2.138 178.427 176.300 -0.018 0.000 0.986 71 D CA 1.679 55.669 54.000 -0.017 0.000 0.847 71 D CB 0.065 40.856 40.800 -0.014 0.000 0.942 71 D HN 0.316 nan 8.370 nan 0.000 0.467 72 S N -0.842 114.841 115.700 -0.028 0.000 2.607 72 S HA 0.351 4.844 4.470 0.039 0.000 0.224 72 S C 0.967 175.549 174.600 -0.031 0.000 0.969 72 S CA 0.192 58.373 58.200 -0.031 0.000 0.927 72 S CB 0.299 63.472 63.200 -0.045 0.000 0.772 72 S HN 0.297 nan 8.310 nan 0.000 0.533 73 G N 0.629 109.413 108.800 -0.026 0.000 2.350 73 G HA2 0.123 4.106 3.960 0.039 0.000 0.274 73 G HA3 0.123 4.106 3.960 0.039 0.000 0.274 73 G C -0.101 174.786 174.900 -0.021 0.000 1.621 73 G CA -0.759 44.331 45.100 -0.018 0.000 0.935 73 G HN -0.033 nan 8.290 nan 0.000 0.694 74 K N 0.306 120.707 120.400 0.001 0.000 2.262 74 K HA 0.063 4.406 4.320 0.039 0.000 0.200 74 K C 1.026 177.639 176.600 0.023 0.000 1.049 74 K CA 0.273 56.565 56.287 0.008 0.000 0.979 74 K CB 0.317 32.827 32.500 0.017 0.000 0.773 74 K HN 0.677 nan 8.250 nan 0.000 0.474 75 E N 1.415 121.641 120.200 0.043 0.000 2.344 75 E HA 0.080 4.453 4.350 0.039 0.000 0.270 75 E C -0.867 175.737 176.600 0.007 0.000 1.021 75 E CA -0.029 56.429 56.400 0.097 0.000 0.887 75 E CB 0.439 30.273 29.700 0.223 0.000 0.997 75 E HN 0.048 nan 8.360 nan 0.000 0.429 76 L N 7.243 128.500 121.223 0.055 0.000 2.295 76 L HA 0.423 4.786 4.340 0.039 0.000 0.281 76 L C -0.028 176.882 176.870 0.067 0.000 1.018 76 L CA -0.588 54.226 54.840 -0.044 0.000 0.841 76 L CB 0.539 42.629 42.059 0.052 0.000 1.218 76 L HN 0.574 nan 8.230 nan 0.000 0.424 77 H N 2.725 121.783 119.070 -0.020 0.000 2.960 77 H HA 0.650 5.229 4.556 0.038 0.000 0.323 77 H C -1.568 173.750 175.328 -0.016 0.000 1.326 77 H CA -1.039 55.031 56.048 0.037 0.000 1.124 77 H CB 2.263 32.066 29.762 0.068 0.000 1.853 77 H HN 0.327 nan 8.280 nan 0.000 0.536 78 I N 1.434 122.165 120.570 0.268 0.000 2.498 78 I HA 0.261 4.454 4.170 0.039 0.000 0.290 78 I C -0.789 175.442 176.117 0.189 0.000 1.032 78 I CA -0.509 60.886 61.300 0.158 0.000 1.073 78 I CB 2.058 40.104 38.000 0.076 0.000 1.251 78 I HN 0.495 nan 8.210 nan 0.000 0.426 79 N N 6.484 125.254 118.700 0.117 0.000 2.321 79 N HA 0.650 5.413 4.740 0.039 0.000 0.299 79 N C -1.393 174.047 175.510 -0.117 0.000 1.048 79 N CA -0.753 52.290 53.050 -0.011 0.000 0.836 79 N CB 2.207 40.581 38.487 -0.188 0.000 1.269 79 N HN 0.325 nan 8.380 nan 0.000 0.486 80 L N 3.351 124.516 121.223 -0.097 0.000 2.305 80 L HA 0.569 4.932 4.340 0.039 0.000 0.284 80 L C -0.784 176.001 176.870 -0.142 0.000 1.013 80 L CA -0.560 54.231 54.840 -0.080 0.000 0.819 80 L CB 1.156 43.223 42.059 0.013 0.000 1.227 80 L HN 0.443 nan 8.230 nan 0.000 0.417 81 I N 5.292 125.755 120.570 -0.178 0.000 2.466 81 I HA 0.338 4.531 4.170 0.039 0.000 0.279 81 I C -2.381 173.710 176.117 -0.044 0.000 1.033 81 I CA -1.730 59.461 61.300 -0.182 0.000 1.123 81 I CB 1.996 39.773 38.000 -0.372 0.000 1.237 81 I HN 0.323 nan 8.210 nan 0.000 0.460 82 P HA 0.227 nan 4.420 nan 0.000 0.286 82 P C -1.085 176.239 177.300 0.040 0.000 1.261 82 P CA -0.521 62.604 63.100 0.042 0.000 0.821 82 P CB 1.491 33.233 31.700 0.069 0.000 1.013 83 N N 2.263 120.980 118.700 0.028 0.000 2.581 83 N HA 0.104 4.868 4.740 0.039 0.000 0.279 83 N C 0.476 176.003 175.510 0.028 0.000 1.124 83 N CA -0.288 52.780 53.050 0.029 0.000 0.833 83 N CB 1.117 39.615 38.487 0.018 0.000 1.338 83 N HN 0.162 nan 8.380 nan 0.000 0.533 84 K N 1.148 121.568 120.400 0.033 0.000 2.148 84 K HA -0.118 4.225 4.320 0.039 0.000 0.204 84 K C 1.724 178.342 176.600 0.030 0.000 1.050 84 K CA 1.347 57.652 56.287 0.030 0.000 0.942 84 K CB 0.285 32.802 32.500 0.028 0.000 0.724 84 K HN 0.615 nan 8.250 nan 0.000 0.446 85 Q N 0.692 120.511 119.800 0.031 0.000 2.096 85 Q HA -0.183 4.180 4.340 0.039 0.000 0.204 85 Q C 0.787 176.809 176.000 0.036 0.000 0.982 85 Q CA 1.315 57.136 55.803 0.031 0.000 0.850 85 Q CB -0.225 28.531 28.738 0.031 0.000 0.901 85 Q HN 0.307 nan 8.270 nan 0.000 0.422 86 D N 0.236 120.659 120.400 0.038 0.000 2.350 86 D HA 0.041 4.705 4.640 0.039 0.000 0.213 86 D C 0.175 176.507 176.300 0.054 0.000 1.031 86 D CA 0.010 54.040 54.000 0.050 0.000 0.861 86 D CB -0.006 40.821 40.800 0.044 0.000 0.926 86 D HN 0.162 nan 8.370 nan 0.000 0.520 87 R N 1.111 121.634 120.500 0.038 0.000 3.251 87 R HA -0.167 4.197 4.340 0.039 0.000 0.249 87 R C -0.922 175.386 176.300 0.013 0.000 0.949 87 R CA 0.910 57.030 56.100 0.034 0.000 0.645 87 R CB -2.124 28.203 30.300 0.045 0.000 1.065 87 R HN 0.314 nan 8.270 nan 0.000 0.452 88 T N -1.790 112.753 114.554 -0.019 0.000 2.893 88 T HA 0.624 4.998 4.350 0.039 0.000 0.291 88 T C -0.474 174.195 174.700 -0.053 0.000 1.028 88 T CA -1.149 60.898 62.100 -0.089 0.000 0.995 88 T CB 2.265 71.032 68.868 -0.168 0.000 1.051 88 T HN 0.164 nan 8.240 nan 0.000 0.470 89 L N 2.123 123.308 121.223 -0.062 0.000 2.325 89 L HA 0.692 5.055 4.340 0.039 0.000 0.281 89 L C -0.566 176.278 176.870 -0.043 0.000 1.004 89 L CA -0.050 54.782 54.840 -0.012 0.000 0.823 89 L CB 1.784 43.881 42.059 0.064 0.000 1.236 89 L HN 0.942 nan 8.230 nan 0.000 0.415 90 T N 6.276 120.798 114.554 -0.052 0.000 2.779 90 T HA 0.615 4.989 4.350 0.039 0.000 0.280 90 T C -0.400 174.262 174.700 -0.064 0.000 0.987 90 T CA -0.054 62.005 62.100 -0.069 0.000 0.966 90 T CB 0.902 69.714 68.868 -0.095 0.000 0.933 90 T HN 0.348 nan 8.240 nan 0.000 0.442 91 I N 3.642 124.190 120.570 -0.036 0.000 2.328 91 I HA 0.375 4.569 4.170 0.039 0.000 0.287 91 I C -0.321 175.769 176.117 -0.045 0.000 1.012 91 I CA -0.466 60.814 61.300 -0.033 0.000 1.195 91 I CB 1.351 39.350 38.000 -0.002 0.000 1.350 91 I HN 0.316 nan 8.210 nan 0.000 0.464 92 V N 5.699 125.575 119.914 -0.063 0.000 2.513 92 V HA 0.623 4.767 4.120 0.039 0.000 0.299 92 V C -0.610 175.458 176.094 -0.043 0.000 1.035 92 V CA -0.562 61.705 62.300 -0.055 0.000 0.889 92 V CB 1.855 33.637 31.823 -0.068 0.000 0.988 92 V HN 0.870 nan 8.190 nan 0.000 0.440 93 D N 1.050 121.401 120.400 -0.082 0.000 2.552 93 D HA 0.492 5.155 4.640 0.039 0.000 0.239 93 D C 0.066 176.238 176.300 -0.212 0.000 1.139 93 D CA -0.412 53.498 54.000 -0.150 0.000 0.914 93 D CB 1.979 42.685 40.800 -0.156 0.000 1.461 93 D HN 0.494 nan 8.370 nan 0.000 0.462 94 T N -1.732 112.621 114.554 -0.335 0.000 3.258 94 T HA 0.525 4.899 4.350 0.039 0.000 0.259 94 T C 0.918 175.468 174.700 -0.251 0.000 0.963 94 T CA -0.479 61.438 62.100 -0.305 0.000 0.919 94 T CB -0.314 68.297 68.868 -0.427 0.000 1.110 94 T HN 0.553 nan 8.240 nan 0.000 0.550 95 G N 0.930 109.593 108.800 -0.228 0.000 2.525 95 G HA2 0.420 4.403 3.960 0.039 0.000 0.276 95 G HA3 0.420 4.403 3.960 0.039 0.000 0.276 95 G C 0.861 175.665 174.900 -0.160 0.000 1.388 95 G CA -0.677 44.301 45.100 -0.204 0.000 1.050 95 G HN 0.419 nan 8.290 nan 0.000 0.520 96 I N -0.225 120.263 120.570 -0.138 0.000 2.454 96 I HA 0.127 4.320 4.170 0.039 0.000 0.254 96 I C 1.486 177.523 176.117 -0.134 0.000 1.156 96 I CA 1.673 62.882 61.300 -0.151 0.000 1.433 96 I CB -0.493 37.456 38.000 -0.084 0.000 1.082 96 I HN 0.998 nan 8.210 nan 0.000 0.432 97 G N 0.677 109.442 108.800 -0.058 0.000 2.782 97 G HA2 -0.269 3.714 3.960 0.039 0.000 0.228 97 G HA3 -0.269 3.714 3.960 0.039 0.000 0.228 97 G C -0.471 174.501 174.900 0.120 0.000 1.372 97 G CA -0.094 45.012 45.100 0.010 0.000 0.862 97 G HN 0.265 nan 8.290 nan 0.000 0.547 98 M N 0.843 120.504 119.600 0.102 0.000 2.393 98 M HA 0.493 4.996 4.480 0.039 0.000 0.299 98 M C 0.698 177.012 176.300 0.025 0.000 1.103 98 M CA -0.346 54.966 55.300 0.020 0.000 0.910 98 M CB 2.635 35.173 32.600 -0.103 0.000 1.659 98 M HN 1.080 nan 8.290 nan 0.000 0.445 99 T N -1.808 112.670 114.554 -0.127 0.000 2.816 99 T HA 0.298 4.671 4.350 0.039 0.000 0.282 99 T C 0.944 175.521 174.700 -0.204 0.000 0.993 99 T CA -0.649 61.376 62.100 -0.124 0.000 0.994 99 T CB 1.289 70.007 68.868 -0.249 0.000 1.025 99 T HN 0.797 nan 8.240 nan 0.000 0.529 100 K N 0.223 120.418 120.400 -0.342 0.000 2.063 100 K HA -0.127 4.216 4.320 0.039 0.000 0.208 100 K C 2.450 178.858 176.600 -0.321 0.000 1.048 100 K CA 1.358 57.278 56.287 -0.610 0.000 0.928 100 K CB -0.822 31.262 32.500 -0.695 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.442 101 A N 1.406 124.097 122.820 -0.215 0.000 1.930 101 A HA -0.184 4.160 4.320 0.039 0.000 0.217 101 A C 1.632 179.117 177.584 -0.164 0.000 1.175 101 A CA 1.850 53.792 52.037 -0.159 0.000 0.627 101 A CB -0.451 18.479 19.000 -0.117 0.000 0.815 101 A HN 0.343 nan 8.150 nan 0.000 0.443 102 D N 0.287 120.576 120.400 -0.185 0.000 2.092 102 D HA -0.154 4.510 4.640 0.039 0.000 0.193 102 D C 1.968 178.134 176.300 -0.223 0.000 0.994 102 D CA 1.312 55.199 54.000 -0.189 0.000 0.828 102 D CB -0.405 40.279 40.800 -0.194 0.000 0.963 102 D HN 0.454 nan 8.370 nan 0.000 0.450 103 L N 0.202 121.280 121.223 -0.242 0.000 2.046 103 L HA -0.130 4.233 4.340 0.039 0.000 0.208 103 L C 2.496 179.245 176.870 -0.202 0.000 1.077 103 L CA 0.839 55.528 54.840 -0.251 0.000 0.747 103 L CB -0.218 41.755 42.059 -0.142 0.000 0.896 103 L HN 0.031 nan 8.230 nan 0.000 0.432 104 I N -1.171 119.280 120.570 -0.199 0.000 2.494 104 I HA -0.106 4.087 4.170 0.039 0.000 0.250 104 I C 1.915 177.970 176.117 -0.103 0.000 1.112 104 I CA 0.706 61.873 61.300 -0.221 0.000 1.438 104 I CB -0.042 37.708 38.000 -0.416 0.000 1.111 104 I HN 0.270 nan 8.210 nan 0.000 0.431 105 N N -0.125 118.515 118.700 -0.100 0.000 2.672 105 N HA 0.051 4.814 4.740 0.039 0.000 0.229 105 N C 1.457 176.940 175.510 -0.045 0.000 1.043 105 N CA 0.438 53.461 53.050 -0.045 0.000 0.932 105 N CB -0.272 38.192 38.487 -0.039 0.000 1.500 105 N HN 0.110 nan 8.380 nan 0.000 0.445 106 N N 1.899 120.553 118.700 -0.077 0.000 2.058 106 N HA -0.018 4.745 4.740 0.039 0.000 0.191 106 N C 2.000 177.469 175.510 -0.068 0.000 1.037 106 N CA 0.718 53.726 53.050 -0.069 0.000 0.848 106 N CB -0.536 37.898 38.487 -0.088 0.000 1.021 106 N HN 0.179 nan 8.380 nan 0.000 0.422 107 L N 0.442 121.598 121.223 -0.112 0.000 2.046 107 L HA -0.084 4.280 4.340 0.039 0.000 0.208 107 L C 2.475 179.324 176.870 -0.034 0.000 1.077 107 L CA 1.480 56.247 54.840 -0.122 0.000 0.747 107 L CB -0.885 41.026 42.059 -0.246 0.000 0.896 107 L HN 0.235 nan 8.230 nan 0.000 0.432 108 G N -1.149 107.649 108.800 -0.003 0.000 2.408 108 G HA2 -0.210 3.774 3.960 0.039 0.000 0.217 108 G HA3 -0.210 3.774 3.960 0.039 0.000 0.217 108 G C 1.577 176.527 174.900 0.083 0.000 1.150 108 G CA 1.157 46.314 45.100 0.094 0.000 0.776 108 G HN 0.272 nan 8.290 nan 0.000 0.542 109 T N 1.766 116.347 114.554 0.045 0.000 2.684 109 T HA -0.097 4.276 4.350 0.039 0.000 0.267 109 T C 2.351 177.074 174.700 0.038 0.000 1.036 109 T CA 1.013 63.137 62.100 0.039 0.000 1.148 109 T CB -0.097 68.783 68.868 0.019 0.000 0.863 109 T HN 0.093 nan 8.240 nan 0.000 0.436 110 I N 1.659 122.243 120.570 0.024 0.000 2.252 110 I HA -0.071 4.122 4.170 0.039 0.000 0.245 110 I C 2.932 179.082 176.117 0.056 0.000 1.102 110 I CA 1.044 62.360 61.300 0.026 0.000 1.385 110 I CB -1.659 36.341 38.000 0.001 0.000 1.064 110 I HN 0.183 nan 8.210 nan 0.000 0.414 111 A N 0.713 123.582 122.820 0.082 0.000 2.019 111 A HA -0.239 4.105 4.320 0.039 0.000 0.219 111 A C 2.433 180.085 177.584 0.112 0.000 1.164 111 A CA 1.626 53.748 52.037 0.141 0.000 0.644 111 A CB -0.586 18.567 19.000 0.257 0.000 0.805 111 A HN 0.389 nan 8.150 nan 0.000 0.449 112 K N 0.459 120.909 120.400 0.084 0.000 2.044 112 K HA -0.209 4.134 4.320 0.039 0.000 0.210 112 K C 2.355 178.988 176.600 0.056 0.000 1.049 112 K CA 2.058 58.380 56.287 0.060 0.000 0.927 112 K CB -0.211 32.322 32.500 0.056 0.000 0.713 112 K HN 0.638 nan 8.250 nan 0.000 0.443 113 S N -0.650 115.088 115.700 0.063 0.000 2.387 113 S HA -0.044 4.450 4.470 0.039 0.000 0.226 113 S C 2.197 176.857 174.600 0.100 0.000 1.026 113 S CA 0.953 59.194 58.200 0.067 0.000 0.972 113 S CB -0.623 62.613 63.200 0.060 0.000 0.814 113 S HN 0.453 nan 8.310 nan 0.000 0.477 114 G N 1.338 110.211 108.800 0.122 0.000 2.440 114 G HA2 -0.150 3.834 3.960 0.039 0.000 0.218 114 G HA3 -0.150 3.834 3.960 0.039 0.000 0.218 114 G C 1.490 176.492 174.900 0.171 0.000 1.154 114 G CA 1.469 46.680 45.100 0.186 0.000 0.767 114 G HN 0.548 nan 8.290 nan 0.000 0.552 115 T N 0.314 114.937 114.554 0.115 0.000 2.708 115 T HA -0.099 4.274 4.350 0.039 0.000 0.266 115 T C 2.224 176.934 174.700 0.018 0.000 1.037 115 T CA 1.611 63.755 62.100 0.073 0.000 1.146 115 T CB -0.167 68.698 68.868 -0.005 0.000 0.865 115 T HN 0.449 nan 8.240 nan 0.000 0.435 116 K N 1.140 121.549 120.400 0.015 0.000 2.009 116 K HA -0.103 4.241 4.320 0.039 0.000 0.210 116 K C 2.484 179.067 176.600 -0.028 0.000 1.049 116 K CA 1.489 57.769 56.287 -0.012 0.000 0.929 116 K CB -0.394 32.112 32.500 0.011 0.000 0.714 116 K HN 0.264 nan 8.250 nan 0.000 0.440 117 A N 0.614 123.452 122.820 0.030 0.000 1.933 117 A HA -0.150 4.193 4.320 0.039 0.000 0.218 117 A C 2.020 179.470 177.584 -0.224 0.000 1.175 117 A CA 1.335 53.404 52.037 0.054 0.000 0.628 117 A CB -0.810 18.359 19.000 0.283 0.000 0.814 117 A HN 0.551 nan 8.150 nan 0.000 0.444 118 F N 0.296 119.846 119.950 -0.666 0.000 2.102 118 F HA -0.113 4.435 4.527 0.034 0.000 0.298 118 F C 2.255 177.695 175.800 -0.600 0.000 1.105 118 F CA 1.771 59.046 58.000 -1.208 0.000 1.239 118 F CB -0.529 37.986 39.000 -0.809 0.000 0.991 118 F HN 0.154 nan 8.300 nan 0.000 0.474 119 M N -0.089 119.232 119.600 -0.465 0.000 2.213 119 M HA -0.202 4.301 4.480 0.039 0.000 0.263 119 M C 2.040 178.144 176.300 -0.327 0.000 1.062 119 M CA 1.736 56.762 55.300 -0.455 0.000 1.105 119 M CB -0.489 31.945 32.600 -0.277 0.000 1.385 119 M HN 0.204 nan 8.290 nan 0.000 0.417 120 E N 0.370 120.433 120.200 -0.227 0.000 2.047 120 E HA -0.161 4.212 4.350 0.039 0.000 0.191 120 E C 2.125 178.645 176.600 -0.133 0.000 0.987 120 E CA 1.282 57.600 56.400 -0.138 0.000 0.799 120 E CB -0.187 29.474 29.700 -0.064 0.000 0.752 120 E HN 0.511 nan 8.360 nan 0.000 0.449 121 A N 1.408 124.132 122.820 -0.160 0.000 1.908 121 A HA -0.187 4.156 4.320 0.039 0.000 0.218 121 A C 2.222 179.729 177.584 -0.130 0.000 1.181 121 A CA 1.156 53.151 52.037 -0.071 0.000 0.627 121 A CB -0.718 18.306 19.000 0.039 0.000 0.818 121 A HN 0.133 nan 8.150 nan 0.000 0.445 122 L N -1.089 119.947 121.223 -0.313 0.000 2.017 122 L HA -0.278 4.085 4.340 0.039 0.000 0.208 122 L C 2.895 179.658 176.870 -0.179 0.000 1.073 122 L CA 1.793 56.449 54.840 -0.307 0.000 0.745 122 L CB -0.614 41.125 42.059 -0.533 0.000 0.894 122 L HN 0.484 nan 8.230 nan 0.000 0.432 123 Q N -0.504 119.194 119.800 -0.169 0.000 2.170 123 Q HA -0.174 4.189 4.340 0.039 0.000 0.203 123 Q C 2.262 178.224 176.000 -0.063 0.000 0.976 123 Q CA 1.468 57.207 55.803 -0.106 0.000 0.858 123 Q CB -0.207 28.471 28.738 -0.099 0.000 0.907 123 Q HN 0.560 nan 8.270 nan 0.000 0.433 124 A N -0.391 122.400 122.820 -0.048 0.000 2.119 124 A HA 0.183 4.526 4.320 0.039 0.000 0.217 124 A C 1.583 179.170 177.584 0.004 0.000 1.153 124 A CA 1.137 53.169 52.037 -0.009 0.000 0.692 124 A CB -0.140 18.866 19.000 0.010 0.000 0.799 124 A HN 0.478 nan 8.150 nan 0.000 0.458 125 G N -2.670 106.127 108.800 -0.006 0.000 2.192 125 G HA2 0.202 4.185 3.960 0.039 0.000 0.193 125 G HA3 0.202 4.185 3.960 0.039 0.000 0.193 125 G C 0.441 175.361 174.900 0.033 0.000 0.999 125 G CA 0.184 45.292 45.100 0.013 0.000 0.659 125 G HN 1.407 nan 8.290 nan 0.000 0.503 126 A N 0.457 123.297 122.820 0.034 0.000 2.366 126 A HA 0.561 4.904 4.320 0.039 0.000 0.250 126 A C 0.550 178.166 177.584 0.053 0.000 1.099 126 A CA 0.726 52.812 52.037 0.082 0.000 0.794 126 A CB 0.251 19.341 19.000 0.149 0.000 1.056 126 A HN 0.883 nan 8.150 nan 0.000 0.499 127 D N -0.878 119.587 120.400 0.107 0.000 2.450 127 D HA 0.342 5.005 4.640 0.039 0.000 0.238 127 D C 0.665 176.999 176.300 0.057 0.000 1.020 127 D CA -0.617 53.421 54.000 0.063 0.000 1.010 127 D CB 1.084 41.978 40.800 0.156 0.000 1.342 127 D HN 0.293 nan 8.370 nan 0.000 0.530 128 I N 0.630 121.060 120.570 -0.234 0.000 2.335 128 I HA -0.296 3.897 4.170 0.039 0.000 0.251 128 I C 2.507 178.598 176.117 -0.044 0.000 1.129 128 I CA 1.670 62.849 61.300 -0.201 0.000 1.402 128 I CB -0.280 37.237 38.000 -0.805 0.000 1.069 128 I HN 0.477 nan 8.210 nan 0.000 0.424 129 S N 0.629 116.328 115.700 -0.001 0.000 2.469 129 S HA -0.137 4.356 4.470 0.039 0.000 0.238 129 S C 1.744 176.382 174.600 0.064 0.000 0.998 129 S CA 0.867 59.121 58.200 0.089 0.000 0.957 129 S CB -0.466 62.844 63.200 0.183 0.000 0.764 129 S HN 0.461 nan 8.310 nan 0.000 0.514 130 M N 0.678 120.360 119.600 0.137 0.000 2.561 130 M HA 0.354 4.858 4.480 0.039 0.000 0.238 130 M C 1.725 178.084 176.300 0.098 0.000 1.131 130 M CA 0.127 55.526 55.300 0.165 0.000 1.046 130 M CB -0.392 32.390 32.600 0.304 0.000 1.532 130 M HN 0.341 nan 8.290 nan 0.000 0.497 131 I N 0.728 121.186 120.570 -0.187 0.000 2.236 131 I HA -0.258 3.936 4.170 0.039 0.000 0.249 131 I C 2.145 178.095 176.117 -0.279 0.000 1.102 131 I CA 1.713 62.579 61.300 -0.723 0.000 1.365 131 I CB -0.126 37.466 38.000 -0.680 0.000 1.051 131 I HN 0.378 nan 8.210 nan 0.000 0.420 132 G N -0.434 108.275 108.800 -0.152 0.000 2.443 132 G HA2 -0.243 3.740 3.960 0.039 0.000 0.219 132 G HA3 -0.243 3.740 3.960 0.039 0.000 0.219 132 G C 1.433 176.254 174.900 -0.133 0.000 1.131 132 G CA 0.429 45.460 45.100 -0.114 0.000 0.775 132 G HN 0.532 nan 8.290 nan 0.000 0.547 133 Q N -0.783 118.896 119.800 -0.201 0.000 2.439 133 Q HA 0.015 4.378 4.340 0.039 0.000 0.211 133 Q C 1.100 176.742 176.000 -0.598 0.000 0.978 133 Q CA 0.627 56.181 55.803 -0.415 0.000 0.897 133 Q CB -0.094 28.317 28.738 -0.545 0.000 0.956 133 Q HN 0.653 nan 8.270 nan 0.000 0.483 134 F N -1.386 118.490 119.950 -0.123 0.000 2.678 134 F HA 0.321 4.869 4.527 0.036 0.000 0.305 134 F C 1.389 177.152 175.800 -0.062 0.000 1.090 134 F CA 0.192 58.147 58.000 -0.076 0.000 1.272 134 F CB 0.845 39.804 39.000 -0.068 0.000 1.060 134 F HN 0.034 nan 8.300 nan 0.000 0.576 135 G N 0.978 109.791 108.800 0.022 0.000 2.153 135 G HA2 -0.288 3.695 3.960 0.039 0.000 0.252 135 G HA3 -0.288 3.695 3.960 0.039 0.000 0.252 135 G C 0.565 175.485 174.900 0.032 0.000 0.994 135 G CA 0.586 45.691 45.100 0.007 0.000 0.698 135 G HN 0.634 nan 8.290 nan 0.000 0.521 136 V N -2.656 117.289 119.914 0.052 0.000 2.988 136 V HA 0.701 4.844 4.120 0.039 0.000 0.356 136 V C 1.873 178.005 176.094 0.064 0.000 1.380 136 V CA 0.940 63.321 62.300 0.135 0.000 1.184 136 V CB 0.053 32.061 31.823 0.309 0.000 1.204 136 V HN 0.773 nan 8.190 nan 0.000 0.530 137 G N 0.780 109.560 108.800 -0.033 0.000 2.462 137 G HA2 -0.301 3.682 3.960 0.039 0.000 0.220 137 G HA3 -0.301 3.682 3.960 0.039 0.000 0.220 137 G C 1.129 176.001 174.900 -0.047 0.000 1.121 137 G CA 1.273 46.337 45.100 -0.060 0.000 0.758 137 G HN 0.627 nan 8.290 nan 0.000 0.559 138 F N 1.158 120.965 119.950 -0.239 0.000 2.115 138 F HA -0.193 4.357 4.527 0.038 0.000 0.300 138 F C 2.214 177.881 175.800 -0.221 0.000 1.092 138 F CA 1.260 59.068 58.000 -0.321 0.000 1.245 138 F CB -0.286 38.386 39.000 -0.546 0.000 0.995 138 F HN 0.245 nan 8.300 nan 0.000 0.481 139 Y N 0.410 120.636 120.300 -0.123 0.000 2.497 139 Y HA -0.093 4.479 4.550 0.037 0.000 0.292 139 Y C 2.832 178.699 175.900 -0.055 0.000 1.137 139 Y CA 0.871 58.904 58.100 -0.112 0.000 1.285 139 Y CB -1.387 37.080 38.460 0.011 0.000 0.991 139 Y HN 0.240 nan 8.280 nan 0.000 0.556 140 S N -0.033 115.681 115.700 0.022 0.000 2.465 140 S HA -0.216 4.277 4.470 0.039 0.000 0.241 140 S C 2.238 176.813 174.600 -0.042 0.000 1.000 140 S CA 0.655 58.869 58.200 0.023 0.000 0.964 140 S CB -0.611 62.598 63.200 0.015 0.000 0.763 140 S HN 0.397 nan 8.310 nan 0.000 0.512 141 A N 0.856 123.543 122.820 -0.223 0.000 1.986 141 A HA -0.077 4.267 4.320 0.039 0.000 0.220 141 A C 1.794 179.089 177.584 -0.482 0.000 1.171 141 A CA 1.484 53.272 52.037 -0.414 0.000 0.640 141 A CB -1.173 17.408 19.000 -0.698 0.000 0.811 141 A HN 0.701 nan 8.150 nan 0.000 0.451 142 Y N -0.129 120.071 120.300 -0.166 0.000 2.632 142 Y HA 0.070 4.643 4.550 0.038 0.000 0.301 142 Y C 1.860 177.709 175.900 -0.085 0.000 1.172 142 Y CA 0.418 58.460 58.100 -0.096 0.000 1.328 142 Y CB -0.405 38.031 38.460 -0.041 0.000 1.016 142 Y HN 0.216 nan 8.280 nan 0.000 0.529 143 L N -0.716 120.499 121.223 -0.013 0.000 2.131 143 L HA -0.158 4.205 4.340 0.039 0.000 0.210 143 L C 1.962 178.770 176.870 -0.103 0.000 1.092 143 L CA 1.399 56.229 54.840 -0.016 0.000 0.759 143 L CB -0.363 41.710 42.059 0.024 0.000 0.903 143 L HN 0.301 nan 8.230 nan 0.000 0.435 144 V N -5.235 114.504 119.914 -0.291 0.000 3.562 144 V HA 0.484 4.628 4.120 0.039 0.000 0.270 144 V C 0.667 176.599 176.094 -0.270 0.000 1.418 144 V CA 0.003 62.097 62.300 -0.344 0.000 1.033 144 V CB 0.118 31.479 31.823 -0.770 0.000 0.820 144 V HN 0.098 nan 8.190 nan 0.000 0.441 145 A N 1.443 124.089 122.820 -0.289 0.000 2.318 145 A HA 0.673 5.017 4.320 0.039 0.000 0.324 145 A C 0.896 178.441 177.584 -0.066 0.000 1.170 145 A CA 0.100 52.008 52.037 -0.214 0.000 0.810 145 A CB 1.118 19.911 19.000 -0.346 0.000 1.198 145 A HN 0.547 nan 8.150 nan 0.000 0.484 146 E N 1.657 121.873 120.200 0.028 0.000 2.216 146 E HA 0.027 4.401 4.350 0.039 0.000 0.192 146 E C 0.468 177.168 176.600 0.167 0.000 0.988 146 E CA 0.801 57.265 56.400 0.107 0.000 0.834 146 E CB 0.155 29.901 29.700 0.076 0.000 0.772 146 E HN 0.481 nan 8.360 nan 0.000 0.479 147 K N 0.527 121.006 120.400 0.132 0.000 2.523 147 K HA 0.400 4.744 4.320 0.039 0.000 0.257 147 K C -1.962 174.768 176.600 0.217 0.000 0.932 147 K CA -0.695 55.699 56.287 0.180 0.000 0.812 147 K CB 2.674 35.175 32.500 0.001 0.000 1.326 147 K HN -0.047 nan 8.250 nan 0.000 0.433 148 V N 2.544 122.617 119.914 0.265 0.000 2.540 148 V HA 0.465 4.608 4.120 0.039 0.000 0.302 148 V C -0.789 175.600 176.094 0.493 0.000 1.035 148 V CA -0.653 61.825 62.300 0.297 0.000 0.873 148 V CB 1.966 33.869 31.823 0.132 0.000 0.992 148 V HN 0.871 nan 8.190 nan 0.000 0.428 149 T N 4.018 118.835 114.554 0.439 0.000 2.792 149 T HA 0.608 4.981 4.350 0.039 0.000 0.280 149 T C -0.525 174.404 174.700 0.380 0.000 0.990 149 T CA -0.453 61.904 62.100 0.428 0.000 0.960 149 T CB 1.681 70.780 68.868 0.386 0.000 0.939 149 T HN 0.337 nan 8.240 nan 0.000 0.439 150 V N 5.188 125.377 119.914 0.458 0.000 2.376 150 V HA 0.411 4.555 4.120 0.039 0.000 0.287 150 V C -0.431 175.798 176.094 0.224 0.000 1.015 150 V CA -0.911 61.555 62.300 0.277 0.000 0.834 150 V CB 1.110 33.018 31.823 0.142 0.000 1.001 150 V HN 0.747 nan 8.190 nan 0.000 0.428 151 I N 3.868 124.524 120.570 0.143 0.000 2.353 151 I HA 0.596 4.789 4.170 0.039 0.000 0.293 151 I C 0.262 176.426 176.117 0.078 0.000 0.992 151 I CA 0.185 61.557 61.300 0.121 0.000 1.268 151 I CB 1.399 39.452 38.000 0.088 0.000 1.387 151 I HN 0.609 nan 8.210 nan 0.000 0.478 152 T N 5.344 119.956 114.554 0.097 0.000 2.923 152 T HA 0.539 4.913 4.350 0.039 0.000 0.311 152 T C -1.183 173.573 174.700 0.093 0.000 1.183 152 T CA -0.652 61.490 62.100 0.069 0.000 1.020 152 T CB 1.781 70.674 68.868 0.043 0.000 1.165 152 T HN 0.588 nan 8.240 nan 0.000 0.482 153 K N 2.701 123.138 120.400 0.062 0.000 2.601 153 K HA 0.420 4.763 4.320 0.039 0.000 0.249 153 K C -1.443 175.203 176.600 0.076 0.000 0.966 153 K CA -0.718 55.608 56.287 0.065 0.000 0.827 153 K CB 0.699 33.207 32.500 0.013 0.000 1.178 153 K HN 0.704 nan 8.250 nan 0.000 0.437 154 H N 3.433 122.519 119.070 0.026 0.000 2.502 154 H HA 0.332 4.911 4.556 0.038 0.000 0.338 154 H C 0.175 175.510 175.328 0.011 0.000 1.155 154 H CA -0.240 55.815 56.048 0.011 0.000 1.237 154 H CB 1.555 31.330 29.762 0.021 0.000 1.534 154 H HN 0.664 nan 8.280 nan 0.000 0.523 155 N N 1.890 120.488 118.700 -0.168 0.000 2.205 155 N HA -0.146 4.617 4.740 0.039 0.000 0.186 155 N C 0.267 175.861 175.510 0.139 0.000 1.015 155 N CA 1.128 54.160 53.050 -0.029 0.000 0.862 155 N CB 0.092 38.509 38.487 -0.117 0.000 0.986 155 N HN 0.593 nan 8.380 nan 0.000 0.429 156 D N -0.017 120.619 120.400 0.393 0.000 2.325 156 D HA 0.102 4.765 4.640 0.039 0.000 0.225 156 D C -0.174 176.219 176.300 0.155 0.000 1.096 156 D CA 0.398 54.540 54.000 0.236 0.000 0.844 156 D CB 0.304 41.228 40.800 0.206 0.000 0.925 156 D HN 0.163 nan 8.370 nan 0.000 0.513 157 D N -0.604 119.900 120.400 0.174 0.000 2.692 157 D HA 0.130 4.793 4.640 0.039 0.000 0.303 157 D C -0.545 175.812 176.300 0.095 0.000 1.278 157 D CA -0.411 53.684 54.000 0.158 0.000 0.852 157 D CB 1.455 42.393 40.800 0.230 0.000 1.375 157 D HN -0.340 nan 8.370 nan 0.000 0.453 158 E N 0.188 120.394 120.200 0.009 0.000 2.359 158 E HA 0.208 4.582 4.350 0.039 0.000 0.255 158 E C -0.288 176.090 176.600 -0.371 0.000 1.191 158 E CA -0.453 55.815 56.400 -0.219 0.000 0.952 158 E CB 0.292 29.793 29.700 -0.332 0.000 1.152 158 E HN 0.321 nan 8.360 nan 0.000 0.496 159 Q N 0.572 120.168 119.800 -0.340 0.000 2.295 159 Q HA 0.195 4.559 4.340 0.039 0.000 0.259 159 Q C -1.359 174.420 176.000 -0.369 0.000 0.976 159 Q CA -0.013 55.656 55.803 -0.224 0.000 0.923 159 Q CB 0.239 28.916 28.738 -0.102 0.000 1.185 159 Q HN 0.325 nan 8.270 nan 0.000 0.410 160 Y N 1.061 121.399 120.300 0.064 0.000 2.509 160 Y HA 0.661 5.234 4.550 0.039 0.000 0.341 160 Y C -0.173 175.795 175.900 0.113 0.000 1.038 160 Y CA -1.033 57.121 58.100 0.089 0.000 1.089 160 Y CB 2.092 40.610 38.460 0.097 0.000 1.241 160 Y HN 0.648 nan 8.280 nan 0.000 0.468 161 A N 2.130 125.140 122.820 0.317 0.000 2.291 161 A HA 0.482 4.825 4.320 0.039 0.000 0.311 161 A C -1.701 176.089 177.584 0.343 0.000 1.224 161 A CA -0.544 51.660 52.037 0.278 0.000 0.821 161 A CB 0.127 19.245 19.000 0.196 0.000 1.172 161 A HN 0.854 nan 8.150 nan 0.000 0.494 162 W N 2.239 123.633 121.300 0.156 0.000 2.512 162 W HA 0.654 5.337 4.660 0.040 0.000 0.335 162 W C -0.181 176.462 176.519 0.205 0.000 1.088 162 W CA -0.186 57.260 57.345 0.168 0.000 1.236 162 W CB 0.907 30.408 29.460 0.069 0.000 1.307 162 W HN 0.736 nan 8.180 nan 0.000 0.567 163 E N 3.597 123.568 120.200 -0.381 0.000 2.352 163 E HA 0.442 4.815 4.350 0.039 0.000 0.280 163 E C -1.858 174.363 176.600 -0.631 0.000 0.930 163 E CA -0.614 55.606 56.400 -0.300 0.000 0.765 163 E CB 2.037 31.720 29.700 -0.028 0.000 1.219 163 E HN 0.266 nan 8.360 nan 0.000 0.434 164 S N 1.690 117.208 115.700 -0.305 0.000 2.562 164 S HA 0.334 4.827 4.470 0.039 0.000 0.274 164 S C -0.871 173.899 174.600 0.284 0.000 1.160 164 S CA -0.526 57.669 58.200 -0.007 0.000 0.933 164 S CB 1.655 64.939 63.200 0.140 0.000 1.100 164 S HN 0.343 nan 8.310 nan 0.000 0.468 165 S N 2.960 118.782 115.700 0.202 0.000 2.573 165 S HA 0.619 5.112 4.470 0.039 0.000 0.244 165 S C 0.875 175.572 174.600 0.162 0.000 0.984 165 S CA 0.251 58.588 58.200 0.228 0.000 1.001 165 S CB -0.356 62.911 63.200 0.112 0.000 0.788 165 S HN 1.542 nan 8.310 nan 0.000 0.456 166 A N 1.185 124.074 122.820 0.114 0.000 5.699 166 A HA 0.100 4.443 4.320 0.039 0.000 0.280 166 A C 1.408 179.050 177.584 0.096 0.000 2.071 166 A CA 0.533 52.563 52.037 -0.012 0.000 0.714 166 A CB -1.861 17.006 19.000 -0.221 0.000 1.162 166 A HN 1.764 nan 8.150 nan 0.000 0.363 167 G N -1.965 106.859 108.800 0.039 0.000 2.166 167 G HA2 0.330 4.314 3.960 0.039 0.000 0.260 167 G HA3 0.330 4.314 3.960 0.039 0.000 0.260 167 G C 1.377 176.340 174.900 0.105 0.000 0.986 167 G CA 1.094 46.227 45.100 0.056 0.000 0.683 167 G HN 3.194 nan 8.290 nan 0.000 0.527 168 G N -2.136 106.788 108.800 0.207 0.000 2.176 168 G HA2 0.205 4.188 3.960 0.039 0.000 0.232 168 G HA3 0.205 4.188 3.960 0.039 0.000 0.232 168 G C 0.504 175.631 174.900 0.377 0.000 0.986 168 G CA 1.348 46.634 45.100 0.309 0.000 0.643 168 G HN 2.590 nan 8.290 nan 0.000 0.522 169 S N -0.532 115.340 115.700 0.287 0.000 2.569 169 S HA 0.910 5.403 4.470 0.039 0.000 0.280 169 S C -0.665 173.901 174.600 -0.055 0.000 1.111 169 S CA -0.267 57.919 58.200 -0.024 0.000 0.887 169 S CB 2.568 65.716 63.200 -0.085 0.000 1.095 169 S HN 1.709 nan 8.310 nan 0.000 0.476 170 F N -0.683 119.019 119.950 -0.412 0.000 2.613 170 F HA 0.892 5.443 4.527 0.040 0.000 0.314 170 F C -0.458 175.182 175.800 -0.268 0.000 1.075 170 F CA -0.688 57.021 58.000 -0.486 0.000 0.945 170 F CB 1.423 39.931 39.000 -0.820 0.000 1.310 170 F HN 0.783 nan 8.300 nan 0.000 0.467 171 T N -0.198 114.262 114.554 -0.157 0.000 2.912 171 T HA 0.824 5.198 4.350 0.039 0.000 0.288 171 T C -1.293 173.473 174.700 0.111 0.000 1.030 171 T CA -0.789 61.288 62.100 -0.038 0.000 1.020 171 T CB 1.662 70.493 68.868 -0.062 0.000 1.056 171 T HN 0.739 nan 8.240 nan 0.000 0.480 172 V N 2.875 122.950 119.914 0.270 0.000 2.709 172 V HA 0.790 4.934 4.120 0.039 0.000 0.308 172 V C -0.151 176.094 176.094 0.253 0.000 1.062 172 V CA -1.029 61.451 62.300 0.299 0.000 0.901 172 V CB 1.739 33.756 31.823 0.324 0.000 1.003 172 V HN 1.189 nan 8.190 nan 0.000 0.425 173 R N 1.072 121.728 120.500 0.261 0.000 2.799 173 R HA 0.682 5.045 4.340 0.039 0.000 0.270 173 R C -0.570 175.909 176.300 0.298 0.000 1.010 173 R CA -0.668 55.571 56.100 0.232 0.000 0.916 173 R CB 1.774 32.156 30.300 0.135 0.000 1.228 173 R HN 0.638 nan 8.270 nan 0.000 0.469 174 T N -1.063 113.613 114.554 0.203 0.000 2.901 174 T HA 0.093 4.466 4.350 0.039 0.000 0.301 174 T C -0.182 174.532 174.700 0.022 0.000 1.012 174 T CA -0.424 61.697 62.100 0.036 0.000 1.135 174 T CB 0.852 69.697 68.868 -0.038 0.000 0.936 174 T HN 0.600 nan 8.240 nan 0.000 0.539 175 D N 1.684 122.070 120.400 -0.024 0.000 2.198 175 D HA 0.341 5.004 4.640 0.039 0.000 0.245 175 D C 1.065 177.359 176.300 -0.009 0.000 1.079 175 D CA -0.531 53.478 54.000 0.015 0.000 0.854 175 D CB 1.150 41.971 40.800 0.036 0.000 1.148 175 D HN 0.704 nan 8.370 nan 0.000 0.456 176 T N 0.499 115.060 114.554 0.010 0.000 3.174 176 T HA 0.403 4.776 4.350 0.039 0.000 0.269 176 T C 1.010 175.717 174.700 0.013 0.000 1.017 176 T CA -0.445 61.658 62.100 0.005 0.000 0.899 176 T CB 0.206 69.079 68.868 0.008 0.000 1.077 176 T HN 0.279 nan 8.240 nan 0.000 0.552 177 G N 0.931 109.742 108.800 0.020 0.000 2.516 177 G HA2 0.402 4.386 3.960 0.039 0.000 0.276 177 G HA3 0.402 4.386 3.960 0.039 0.000 0.276 177 G C -0.414 174.497 174.900 0.018 0.000 1.390 177 G CA -0.740 44.375 45.100 0.024 0.000 1.050 177 G HN 0.405 nan 8.290 nan 0.000 0.519 178 E N 0.698 120.911 120.200 0.021 0.000 2.493 178 E HA 0.202 4.575 4.350 0.039 0.000 0.255 178 E C -2.016 174.593 176.600 0.014 0.000 0.999 178 E CA -0.869 55.542 56.400 0.019 0.000 0.934 178 E CB 0.352 30.067 29.700 0.024 0.000 0.940 178 E HN 0.039 nan 8.360 nan 0.000 0.473 179 P HA -0.006 nan 4.420 nan 0.000 0.268 179 P C -0.119 177.185 177.300 0.006 0.000 1.204 179 P CA 0.411 63.511 63.100 0.001 0.000 0.768 179 P CB 0.571 32.270 31.700 -0.002 0.000 0.842 180 M N 1.280 120.880 119.600 0.001 0.000 2.414 180 M HA 0.135 4.638 4.480 0.039 0.000 0.251 180 M C 1.578 177.874 176.300 -0.007 0.000 1.116 180 M CA 0.892 56.193 55.300 0.001 0.000 1.056 180 M CB -0.087 32.511 32.600 -0.003 0.000 1.388 180 M HN 0.719 nan 8.290 nan 0.000 0.487 181 G N 1.963 110.757 108.800 -0.010 0.000 4.655 181 G HA2 -0.301 3.682 3.960 0.039 0.000 0.220 181 G HA3 -0.301 3.682 3.960 0.039 0.000 0.220 181 G C 0.428 175.309 174.900 -0.032 0.000 1.403 181 G CA 0.457 45.546 45.100 -0.017 0.000 0.931 181 G HN 0.449 nan 8.290 nan 0.000 0.654 182 R N -0.006 120.467 120.500 -0.046 0.000 2.633 182 R HA 0.548 4.912 4.340 0.039 0.000 0.255 182 R C 0.013 176.263 176.300 -0.083 0.000 1.106 182 R CA 0.715 56.774 56.100 -0.067 0.000 0.959 182 R CB 0.767 31.010 30.300 -0.094 0.000 1.259 182 R HN 2.337 nan 8.270 nan 0.000 0.453 183 G N 0.897 109.651 108.800 -0.076 0.000 2.270 183 G HA2 0.041 4.025 3.960 0.039 0.000 0.268 183 G HA3 0.041 4.025 3.960 0.039 0.000 0.268 183 G C -1.540 173.325 174.900 -0.059 0.000 1.312 183 G CA -0.378 44.668 45.100 -0.091 0.000 1.050 183 G HN 0.587 nan 8.290 nan 0.000 0.474 184 T N 0.862 115.375 114.554 -0.069 0.000 2.933 184 T HA 0.643 5.017 4.350 0.039 0.000 0.305 184 T C -0.831 173.845 174.700 -0.040 0.000 1.092 184 T CA -0.702 61.368 62.100 -0.050 0.000 1.008 184 T CB 1.917 70.738 68.868 -0.077 0.000 1.102 184 T HN 0.596 nan 8.240 nan 0.000 0.469 185 K N 2.035 122.428 120.400 -0.013 0.000 2.394 185 K HA 0.613 4.956 4.320 0.039 0.000 0.260 185 K C -1.078 175.536 176.600 0.023 0.000 0.967 185 K CA -0.768 55.516 56.287 -0.006 0.000 0.855 185 K CB 2.162 34.663 32.500 0.002 0.000 1.101 185 K HN 0.281 nan 8.250 nan 0.000 0.433 186 V N 5.567 125.495 119.914 0.023 0.000 2.333 186 V HA 0.313 4.456 4.120 0.039 0.000 0.274 186 V C -0.035 176.076 176.094 0.028 0.000 1.028 186 V CA -0.643 61.699 62.300 0.069 0.000 0.851 186 V CB 0.602 32.486 31.823 0.101 0.000 1.000 186 V HN 0.639 nan 8.190 nan 0.000 0.456 187 I N 6.383 126.970 120.570 0.029 0.000 2.307 187 I HA 0.345 4.538 4.170 0.039 0.000 0.289 187 I C -0.280 175.743 176.117 -0.156 0.000 1.021 187 I CA -0.258 60.987 61.300 -0.091 0.000 1.224 187 I CB 1.025 38.953 38.000 -0.121 0.000 1.376 187 I HN 0.364 nan 8.210 nan 0.000 0.470 188 L N 6.420 127.530 121.223 -0.189 0.000 2.268 188 L HA 0.305 4.668 4.340 0.039 0.000 0.289 188 L C 0.148 176.876 176.870 -0.238 0.000 1.064 188 L CA -0.519 54.203 54.840 -0.196 0.000 0.824 188 L CB -0.024 41.910 42.059 -0.208 0.000 1.202 188 L HN 0.517 nan 8.230 nan 0.000 0.433 189 H N 5.501 124.537 119.070 -0.056 0.000 3.067 189 H HA 0.231 4.811 4.556 0.039 0.000 0.265 189 H C 0.061 175.357 175.328 -0.053 0.000 1.234 189 H CA -0.381 55.650 56.048 -0.028 0.000 1.452 189 H CB 0.501 30.264 29.762 0.002 0.000 1.527 189 H HN 0.454 nan 8.280 nan 0.000 0.486 190 L N 2.873 124.104 121.223 0.014 0.000 2.461 190 L HA 0.042 4.405 4.340 0.039 0.000 0.272 190 L C 1.000 177.881 176.870 0.019 0.000 1.197 190 L CA 0.021 54.849 54.840 -0.019 0.000 0.836 190 L CB 0.512 42.566 42.059 -0.008 0.000 1.105 190 L HN 0.383 nan 8.230 nan 0.000 0.477 191 K N 1.621 122.024 120.400 0.005 0.000 2.414 191 K HA -0.063 4.280 4.320 0.039 0.000 0.272 191 K C 1.033 177.654 176.600 0.034 0.000 0.993 191 K CA -0.035 56.267 56.287 0.026 0.000 0.964 191 K CB 0.616 33.131 32.500 0.024 0.000 0.925 191 K HN 0.568 nan 8.250 nan 0.000 0.487 192 E N 1.825 122.046 120.200 0.035 0.000 2.130 192 E HA -0.263 4.110 4.350 0.039 0.000 0.196 192 E C 0.725 177.344 176.600 0.031 0.000 0.998 192 E CA 1.959 58.378 56.400 0.032 0.000 0.806 192 E CB 0.133 29.851 29.700 0.030 0.000 0.738 192 E HN 0.642 nan 8.360 nan 0.000 0.459 193 D N -0.702 119.719 120.400 0.035 0.000 2.325 193 D HA -0.068 4.595 4.640 0.039 0.000 0.225 193 D C 0.573 176.897 176.300 0.039 0.000 1.096 193 D CA 0.155 54.175 54.000 0.033 0.000 0.844 193 D CB 0.216 41.039 40.800 0.038 0.000 0.925 193 D HN 0.104 nan 8.370 nan 0.000 0.513 194 Q N 0.191 120.024 119.800 0.056 0.000 2.165 194 Q HA 0.096 4.459 4.340 0.039 0.000 0.245 194 Q C 1.031 177.093 176.000 0.103 0.000 0.841 194 Q CA 0.186 56.058 55.803 0.116 0.000 1.078 194 Q CB 0.617 29.450 28.738 0.158 0.000 1.169 194 Q HN 0.452 nan 8.270 nan 0.000 0.475 195 T N -2.604 111.965 114.554 0.025 0.000 3.163 195 T HA -0.100 4.273 4.350 0.039 0.000 0.260 195 T C 1.438 176.112 174.700 -0.044 0.000 1.156 195 T CA 0.797 62.906 62.100 0.015 0.000 1.072 195 T CB 0.007 68.881 68.868 0.010 0.000 0.937 195 T HN 0.491 nan 8.240 nan 0.000 0.528 196 E N 0.374 120.471 120.200 -0.172 0.000 2.204 196 E HA -0.219 4.155 4.350 0.039 0.000 0.195 196 E C 0.872 177.289 176.600 -0.305 0.000 0.990 196 E CA 0.959 57.181 56.400 -0.297 0.000 0.821 196 E CB -0.735 28.689 29.700 -0.460 0.000 0.750 196 E HN 0.666 nan 8.360 nan 0.000 0.477 197 Y N 0.747 121.087 120.300 0.067 0.000 2.553 197 Y HA 0.167 4.738 4.550 0.036 0.000 0.303 197 Y C 1.593 177.544 175.900 0.085 0.000 1.194 197 Y CA 0.321 58.490 58.100 0.115 0.000 1.305 197 Y CB 0.055 38.627 38.460 0.186 0.000 1.045 197 Y HN 0.052 nan 8.280 nan 0.000 0.514 198 L N -0.735 120.560 121.223 0.120 0.000 2.554 198 L HA 0.123 4.486 4.340 0.039 0.000 0.225 198 L C 0.385 177.290 176.870 0.060 0.000 1.104 198 L CA 0.183 55.074 54.840 0.086 0.000 0.866 198 L CB 0.093 42.185 42.059 0.056 0.000 1.047 198 L HN 0.060 nan 8.230 nan 0.000 0.468 199 E N 0.936 121.157 120.200 0.035 0.000 2.316 199 E HA -0.044 4.330 4.350 0.039 0.000 0.275 199 E C 0.599 177.220 176.600 0.036 0.000 1.029 199 E CA -0.106 56.305 56.400 0.019 0.000 0.871 199 E CB 1.359 31.049 29.700 -0.016 0.000 1.022 199 E HN 0.122 nan 8.360 nan 0.000 0.418 200 E N 4.434 124.655 120.200 0.035 0.000 2.070 200 E HA -0.284 4.090 4.350 0.039 0.000 0.197 200 E C 1.903 178.521 176.600 0.030 0.000 1.004 200 E CA 1.564 57.987 56.400 0.039 0.000 0.805 200 E CB 0.139 29.858 29.700 0.033 0.000 0.744 200 E HN 0.512 nan 8.360 nan 0.000 0.451 201 R N 0.121 120.630 120.500 0.015 0.000 2.115 201 R HA -0.118 4.246 4.340 0.039 0.000 0.230 201 R C 2.316 178.621 176.300 0.009 0.000 1.111 201 R CA 1.369 57.473 56.100 0.007 0.000 0.976 201 R CB -0.421 29.878 30.300 -0.002 0.000 0.870 201 R HN -0.011 nan 8.270 nan 0.000 0.445 202 R N 1.267 121.773 120.500 0.010 0.000 2.066 202 R HA 0.018 4.381 4.340 0.039 0.000 0.232 202 R C 2.188 178.529 176.300 0.068 0.000 1.131 202 R CA 1.282 57.392 56.100 0.017 0.000 0.955 202 R CB -0.341 29.939 30.300 -0.034 0.000 0.851 202 R HN 0.206 nan 8.270 nan 0.000 0.432 203 I N 1.176 121.797 120.570 0.085 0.000 2.226 203 I HA -0.230 3.964 4.170 0.039 0.000 0.245 203 I C 1.977 178.122 176.117 0.047 0.000 1.100 203 I CA 1.485 62.841 61.300 0.093 0.000 1.374 203 I CB -0.977 37.082 38.000 0.099 0.000 1.057 203 I HN 0.242 nan 8.210 nan 0.000 0.413 204 K N 0.454 120.874 120.400 0.032 0.000 2.032 204 K HA -0.254 4.090 4.320 0.039 0.000 0.209 204 K C 2.040 178.636 176.600 -0.006 0.000 1.048 204 K CA 1.731 58.024 56.287 0.010 0.000 0.927 204 K CB -0.230 32.274 32.500 0.006 0.000 0.712 204 K HN 0.355 nan 8.250 nan 0.000 0.441 205 E N 0.927 121.126 120.200 -0.000 0.000 2.070 205 E HA -0.227 4.147 4.350 0.039 0.000 0.197 205 E C 1.987 178.575 176.600 -0.021 0.000 1.004 205 E CA 1.416 57.807 56.400 -0.014 0.000 0.805 205 E CB -0.062 29.637 29.700 -0.001 0.000 0.744 205 E HN 0.265 nan 8.360 nan 0.000 0.451 206 I N 0.212 120.794 120.570 0.020 0.000 2.252 206 I HA -0.227 3.967 4.170 0.039 0.000 0.245 206 I C 2.413 178.537 176.117 0.012 0.000 1.102 206 I CA 0.526 61.855 61.300 0.049 0.000 1.385 206 I CB -0.126 37.924 38.000 0.083 0.000 1.064 206 I HN 0.049 nan 8.210 nan 0.000 0.414 207 V N 1.015 120.921 119.914 -0.013 0.000 2.295 207 V HA -0.319 3.824 4.120 0.039 0.000 0.246 207 V C 2.548 178.598 176.094 -0.073 0.000 1.049 207 V CA 1.900 64.180 62.300 -0.033 0.000 1.024 207 V CB -0.715 31.093 31.823 -0.025 0.000 0.648 207 V HN 0.406 nan 8.190 nan 0.000 0.447 208 K N 0.255 120.603 120.400 -0.087 0.000 2.063 208 K HA -0.260 4.083 4.320 0.039 0.000 0.208 208 K C 2.317 178.811 176.600 -0.177 0.000 1.048 208 K CA 1.958 58.166 56.287 -0.131 0.000 0.928 208 K CB -0.135 32.304 32.500 -0.102 0.000 0.713 208 K HN 0.423 nan 8.250 nan 0.000 0.442 209 K N -0.729 119.555 120.400 -0.195 0.000 2.057 209 K HA -0.150 4.193 4.320 0.039 0.000 0.206 209 K C 1.551 177.925 176.600 -0.377 0.000 1.050 209 K CA 1.393 57.481 56.287 -0.331 0.000 0.935 209 K CB 0.071 32.285 32.500 -0.476 0.000 0.715 209 K HN 0.297 nan 8.250 nan 0.000 0.439 210 H N -1.786 117.237 119.070 -0.079 0.000 3.058 210 H HA 0.258 4.830 4.556 0.027 0.000 0.258 210 H C 0.311 175.595 175.328 -0.072 0.000 1.015 210 H CA 0.248 56.256 56.048 -0.066 0.000 1.210 210 H CB 1.333 31.052 29.762 -0.072 0.000 1.481 210 H HN 0.032 nan 8.280 nan 0.000 0.492 211 S N 1.696 117.396 115.700 0.000 0.000 2.941 211 S HA 0.001 4.495 4.470 0.039 0.000 0.251 211 S C 1.723 176.263 174.600 -0.101 0.000 1.029 211 S CA -0.352 57.834 58.200 -0.023 0.000 1.062 211 S CB 0.761 63.954 63.200 -0.012 0.000 0.977 211 S HN 0.386 nan 8.310 nan 0.000 0.552 212 Q N 0.430 120.078 119.800 -0.254 0.000 2.297 212 Q HA 0.038 4.401 4.340 0.039 0.000 0.204 212 Q C 0.218 175.903 176.000 -0.525 0.000 0.962 212 Q CA 1.405 56.925 55.803 -0.471 0.000 0.879 212 Q CB -0.482 27.815 28.738 -0.735 0.000 0.947 212 Q HN 0.563 nan 8.270 nan 0.000 0.462 213 F N 0.949 120.899 119.950 0.001 0.000 2.639 213 F HA 0.345 4.888 4.527 0.027 0.000 0.302 213 F C 0.582 176.375 175.800 -0.011 0.000 1.097 213 F CA -1.471 56.524 58.000 -0.009 0.000 1.294 213 F CB 0.346 39.338 39.000 -0.013 0.000 1.027 213 F HN -0.124 nan 8.300 nan 0.000 0.550 214 I N 0.994 121.635 120.570 0.119 0.000 2.752 214 I HA -0.057 4.136 4.170 0.039 0.000 0.289 214 I C 1.614 177.763 176.117 0.053 0.000 1.197 214 I CA 0.494 61.856 61.300 0.104 0.000 1.432 214 I CB 0.020 38.087 38.000 0.110 0.000 1.359 214 I HN 0.266 nan 8.210 nan 0.000 0.571 215 G N 6.783 115.547 108.800 -0.061 0.000 3.374 215 G HA2 0.134 4.117 3.960 0.039 0.000 0.252 215 G HA3 0.134 4.117 3.960 0.039 0.000 0.252 215 G C -0.248 174.250 174.900 -0.671 0.000 1.326 215 G CA 0.094 44.999 45.100 -0.324 0.000 1.133 215 G HN 0.528 nan 8.290 nan 0.000 0.528 216 Y N -1.327 119.003 120.300 0.049 0.000 2.544 216 Y HA 0.405 4.978 4.550 0.038 0.000 0.342 216 Y C -2.377 173.561 175.900 0.062 0.000 1.062 216 Y CA -2.704 55.429 58.100 0.055 0.000 1.023 216 Y CB 1.790 40.279 38.460 0.048 0.000 1.308 216 Y HN -0.102 nan 8.280 nan 0.000 0.457 217 P HA 0.234 nan 4.420 nan 0.000 0.267 217 P C -0.750 176.647 177.300 0.161 0.000 1.205 217 P CA 0.338 63.528 63.100 0.151 0.000 0.765 217 P CB 0.507 32.286 31.700 0.132 0.000 0.828 218 I N 2.734 123.372 120.570 0.113 0.000 2.354 218 I HA 0.196 4.390 4.170 0.039 0.000 0.286 218 I C 0.079 176.253 176.117 0.094 0.000 1.007 218 I CA -0.226 61.135 61.300 0.102 0.000 1.167 218 I CB 1.326 39.369 38.000 0.072 0.000 1.320 218 I HN 0.154 nan 8.210 nan 0.000 0.458 219 T N 7.209 121.840 114.554 0.128 0.000 2.743 219 T HA 0.316 4.689 4.350 0.039 0.000 0.292 219 T C -0.320 174.529 174.700 0.248 0.000 0.972 219 T CA -0.358 61.842 62.100 0.165 0.000 0.967 219 T CB 1.066 70.050 68.868 0.192 0.000 0.926 219 T HN 0.211 nan 8.240 nan 0.000 0.459 220 L N 5.752 127.086 121.223 0.185 0.000 2.295 220 L HA 0.477 4.840 4.340 0.039 0.000 0.288 220 L C -0.826 176.214 176.870 0.283 0.000 1.079 220 L CA -0.521 54.439 54.840 0.199 0.000 0.830 220 L CB -0.785 41.338 42.059 0.107 0.000 1.200 220 L HN 0.389 nan 8.230 nan 0.000 0.438 221 F N 4.415 124.370 119.950 0.008 0.000 2.496 221 F HA 0.355 4.905 4.527 0.038 0.000 0.344 221 F C 0.707 176.513 175.800 0.009 0.000 1.155 221 F CA -0.178 57.825 58.000 0.005 0.000 1.302 221 F CB 0.750 39.755 39.000 0.008 0.000 1.159 221 F HN 0.398 nan 8.300 nan 0.000 0.595 222 V N -0.606 119.392 119.914 0.140 0.000 2.881 222 V HA 0.593 4.736 4.120 0.039 0.000 0.316 222 V C -0.164 175.980 176.094 0.084 0.000 1.070 222 V CA -1.078 61.275 62.300 0.088 0.000 0.976 222 V CB 1.658 33.502 31.823 0.034 0.000 1.038 222 V HN 0.718 nan 8.190 nan 0.000 0.446 223 E N 0.000 120.240 120.200 0.066 0.000 2.725 223 E HA 0.000 4.373 4.350 0.039 0.000 0.291 223 E CA 0.000 56.435 56.400 0.059 0.000 0.976 223 E CB 0.000 29.731 29.700 0.051 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440