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 2wi4_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 YPITLFVEK 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 0.000 176.617 176.600 0.028 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.706 29.700 0.011 0.000 0.812 17 V N 2.919 122.838 119.914 0.008 0.000 2.350 17 V HA 0.342 4.482 4.120 0.033 0.000 0.276 17 V C 0.018 176.088 176.094 -0.041 0.000 1.028 17 V CA -0.597 61.709 62.300 0.009 0.000 0.860 17 V CB 1.105 32.924 31.823 -0.005 0.000 0.990 17 V HN 0.688 nan 8.190 nan 0.000 0.453 18 E N 2.480 122.662 120.200 -0.030 0.000 2.283 18 E HA 0.429 4.798 4.350 0.033 0.000 0.278 18 E C -0.408 175.992 176.600 -0.333 0.000 1.027 18 E CA -0.286 55.992 56.400 -0.203 0.000 0.843 18 E CB 1.316 30.921 29.700 -0.158 0.000 1.062 18 E HN 0.663 nan 8.360 nan 0.000 0.401 19 T N 3.207 117.433 114.554 -0.546 0.000 2.824 19 T HA 0.482 4.852 4.350 0.033 0.000 0.280 19 T C -0.830 173.347 174.700 -0.871 0.000 0.995 19 T CA -0.482 61.314 62.100 -0.507 0.000 1.009 19 T CB 0.328 69.008 68.868 -0.313 0.000 0.955 19 T HN 0.200 nan 8.240 nan 0.000 0.452 20 F N 0.956 120.482 119.950 -0.706 0.000 2.579 20 F HA 0.720 5.267 4.527 0.033 0.000 0.324 20 F C 0.336 175.629 175.800 -0.845 0.000 1.058 20 F CA -1.280 56.184 58.000 -0.894 0.000 0.944 20 F CB 1.437 39.527 39.000 -1.516 0.000 1.245 20 F HN 0.587 nan 8.300 nan 0.000 0.477 21 A N 1.705 124.347 122.820 -0.296 0.000 2.305 21 A HA 0.674 5.014 4.320 0.033 0.000 0.322 21 A C -0.971 176.633 177.584 0.033 0.000 1.187 21 A CA -0.439 51.520 52.037 -0.131 0.000 0.825 21 A CB 0.081 19.062 19.000 -0.032 0.000 1.164 21 A HN 0.533 nan 8.150 nan 0.000 0.498 22 F N 0.866 120.959 119.950 0.239 0.000 2.496 22 F HA 0.156 4.704 4.527 0.035 0.000 0.344 22 F C 1.437 177.356 175.800 0.198 0.000 1.155 22 F CA 0.813 59.026 58.000 0.355 0.000 1.302 22 F CB 0.576 39.735 39.000 0.265 0.000 1.159 22 F HN 0.652 nan 8.300 nan 0.000 0.595 23 Q N 0.980 121.011 119.800 0.385 0.000 2.414 23 Q HA 0.082 4.441 4.340 0.033 0.000 0.288 23 Q C 1.210 177.303 176.000 0.155 0.000 1.086 23 Q CA 0.404 56.333 55.803 0.209 0.000 0.943 23 Q CB 0.611 29.444 28.738 0.159 0.000 1.282 23 Q HN 0.820 nan 8.270 nan 0.000 0.438 24 A N 2.795 125.673 122.820 0.096 0.000 1.927 24 A HA -0.302 4.038 4.320 0.033 0.000 0.220 24 A C 1.633 179.231 177.584 0.024 0.000 1.185 24 A CA 2.182 54.254 52.037 0.059 0.000 0.639 24 A CB -0.433 18.590 19.000 0.039 0.000 0.820 24 A HN 0.833 nan 8.150 nan 0.000 0.451 25 E N -0.217 119.990 120.200 0.011 0.000 2.106 25 E HA -0.081 4.289 4.350 0.033 0.000 0.192 25 E C 1.853 178.402 176.600 -0.085 0.000 0.984 25 E CA 0.841 57.224 56.400 -0.028 0.000 0.806 25 E CB -0.222 29.467 29.700 -0.017 0.000 0.750 25 E HN 0.578 nan 8.360 nan 0.000 0.458 26 I N 0.765 121.275 120.570 -0.100 0.000 2.233 26 I HA -0.146 4.044 4.170 0.033 0.000 0.243 26 I C 2.222 178.126 176.117 -0.354 0.000 1.093 26 I CA 1.162 62.289 61.300 -0.288 0.000 1.380 26 I CB -1.438 36.442 38.000 -0.201 0.000 1.067 26 I HN 0.054 nan 8.210 nan 0.000 0.413 27 A N 0.264 122.988 122.820 -0.159 0.000 1.892 27 A HA -0.304 4.036 4.320 0.033 0.000 0.218 27 A C 2.337 179.841 177.584 -0.133 0.000 1.188 27 A CA 2.086 54.054 52.037 -0.115 0.000 0.631 27 A CB -0.879 18.153 19.000 0.054 0.000 0.822 27 A HN 0.491 nan 8.150 nan 0.000 0.447 28 Q N -1.381 118.362 119.800 -0.096 0.000 2.050 28 Q HA -0.173 4.187 4.340 0.033 0.000 0.202 28 Q C 2.088 178.022 176.000 -0.109 0.000 0.980 28 Q CA 1.576 57.329 55.803 -0.084 0.000 0.840 28 Q CB -0.258 28.442 28.738 -0.063 0.000 0.898 28 Q HN 0.596 nan 8.270 nan 0.000 0.424 29 L N 0.140 121.274 121.223 -0.148 0.000 2.042 29 L HA -0.198 4.161 4.340 0.033 0.000 0.210 29 L C 2.025 178.803 176.870 -0.153 0.000 1.076 29 L CA 1.802 56.560 54.840 -0.136 0.000 0.749 29 L CB -0.207 41.727 42.059 -0.208 0.000 0.893 29 L HN 0.290 nan 8.230 nan 0.000 0.432 30 M N -1.743 117.703 119.600 -0.257 0.000 2.394 30 M HA -0.108 4.392 4.480 0.033 0.000 0.264 30 M C 2.008 178.217 176.300 -0.152 0.000 1.073 30 M CA 1.274 56.419 55.300 -0.258 0.000 1.111 30 M CB -0.181 32.131 32.600 -0.481 0.000 1.401 30 M HN 0.212 nan 8.290 nan 0.000 0.448 31 S N 0.776 116.408 115.700 -0.113 0.000 2.414 31 S HA -0.017 4.473 4.470 0.033 0.000 0.227 31 S C 1.750 176.330 174.600 -0.033 0.000 1.022 31 S CA 0.581 58.747 58.200 -0.058 0.000 0.958 31 S CB -0.256 62.917 63.200 -0.045 0.000 0.797 31 S HN 0.365 nan 8.310 nan 0.000 0.493 32 L N 1.740 122.936 121.223 -0.044 0.000 2.012 32 L HA -0.053 4.306 4.340 0.033 0.000 0.210 32 L C 2.012 178.877 176.870 -0.009 0.000 1.073 32 L CA 1.590 56.409 54.840 -0.034 0.000 0.748 32 L CB -0.308 41.717 42.059 -0.056 0.000 0.891 32 L HN 0.244 nan 8.230 nan 0.000 0.431 33 I N -0.778 119.795 120.570 0.006 0.000 2.315 33 I HA -0.302 3.887 4.170 0.033 0.000 0.248 33 I C 2.240 178.390 176.117 0.054 0.000 1.117 33 I CA 1.254 62.576 61.300 0.037 0.000 1.404 33 I CB -0.168 37.876 38.000 0.074 0.000 1.071 33 I HN 0.246 nan 8.210 nan 0.000 0.419 34 I N 0.666 121.263 120.570 0.044 0.000 2.439 34 I HA -0.202 3.988 4.170 0.033 0.000 0.251 34 I C 1.762 177.914 176.117 0.058 0.000 1.139 34 I CA 1.070 62.405 61.300 0.058 0.000 1.438 34 I CB -0.360 37.662 38.000 0.038 0.000 1.085 34 I HN 0.322 nan 8.210 nan 0.000 0.427 35 N N -0.096 118.630 118.700 0.045 0.000 2.409 35 N HA 0.007 4.767 4.740 0.033 0.000 0.174 35 N C 0.574 176.134 175.510 0.084 0.000 1.037 35 N CA 0.469 53.553 53.050 0.056 0.000 0.898 35 N CB -0.114 38.394 38.487 0.035 0.000 1.010 35 N HN 0.124 nan 8.380 nan 0.000 0.445 36 T N 1.970 116.569 114.554 0.075 0.000 2.814 36 T HA 0.080 4.450 4.350 0.033 0.000 0.297 36 T C -0.130 174.675 174.700 0.175 0.000 0.956 36 T CA -0.405 61.757 62.100 0.105 0.000 1.123 36 T CB 0.165 69.061 68.868 0.048 0.000 0.902 36 T HN 0.011 nan 8.240 nan 0.000 0.528 37 F N 5.314 125.320 119.950 0.094 0.000 2.557 37 F HA 0.325 4.872 4.527 0.034 0.000 0.384 37 F C -0.480 175.439 175.800 0.198 0.000 1.057 37 F CA -0.563 57.504 58.000 0.112 0.000 1.169 37 F CB -0.116 38.926 39.000 0.071 0.000 1.070 37 F HN 0.571 nan 8.300 nan 0.000 0.554 38 Y N 4.833 124.720 120.300 -0.688 0.000 2.264 38 Y HA 0.213 4.778 4.550 0.025 0.000 0.321 38 Y C -0.060 175.557 175.900 -0.470 0.000 1.199 38 Y CA -0.636 57.192 58.100 -0.452 0.000 1.175 38 Y CB 0.921 39.287 38.460 -0.156 0.000 1.213 38 Y HN 0.495 nan 8.280 nan 0.000 0.414 39 S N 2.926 118.079 115.700 -0.912 0.000 2.470 39 S HA -0.058 4.432 4.470 0.033 0.000 0.225 39 S C 0.865 175.196 174.600 -0.448 0.000 1.006 39 S CA 0.418 58.266 58.200 -0.587 0.000 0.934 39 S CB -0.114 62.855 63.200 -0.385 0.000 0.778 39 S HN 0.736 nan 8.310 nan 0.000 0.517 40 N N 1.739 119.981 118.700 -0.763 0.000 3.303 40 N HA 0.085 4.845 4.740 0.033 0.000 0.304 40 N C 0.487 175.937 175.510 -0.100 0.000 1.302 40 N CA -0.059 52.739 53.050 -0.420 0.000 1.213 40 N CB 0.066 38.300 38.487 -0.423 0.000 1.481 40 N HN 0.320 nan 8.380 nan 0.000 0.546 41 K N 0.394 120.812 120.400 0.030 0.000 2.365 41 K HA -0.128 4.211 4.320 0.033 0.000 0.199 41 K C 1.557 178.295 176.600 0.229 0.000 1.045 41 K CA 0.768 57.158 56.287 0.172 0.000 0.962 41 K CB 0.152 32.737 32.500 0.143 0.000 0.759 41 K HN 0.556 nan 8.250 nan 0.000 0.469 42 E N 1.657 121.985 120.200 0.214 0.000 2.396 42 E HA -0.201 4.168 4.350 0.033 0.000 0.200 42 E C 1.663 178.157 176.600 -0.177 0.000 1.023 42 E CA 1.049 57.528 56.400 0.132 0.000 0.857 42 E CB -0.658 29.171 29.700 0.214 0.000 0.775 42 E HN 0.473 nan 8.360 nan 0.000 0.525 43 I N -0.377 120.132 120.570 -0.101 0.000 3.001 43 I HA -0.073 4.117 4.170 0.033 0.000 0.268 43 I C 2.163 178.111 176.117 -0.283 0.000 1.267 43 I CA 0.469 61.607 61.300 -0.270 0.000 1.472 43 I CB -0.919 37.024 38.000 -0.095 0.000 1.089 43 I HN 0.149 nan 8.210 nan 0.000 0.468 44 F N 0.800 120.631 119.950 -0.198 0.000 2.161 44 F HA -0.140 4.408 4.527 0.036 0.000 0.300 44 F C 1.890 177.556 175.800 -0.222 0.000 1.089 44 F CA 1.433 59.301 58.000 -0.221 0.000 1.282 44 F CB -1.041 37.793 39.000 -0.276 0.000 1.010 44 F HN 0.193 nan 8.300 nan 0.000 0.485 45 L N 1.874 122.079 121.223 -1.697 0.000 2.109 45 L HA -0.011 4.349 4.340 0.033 0.000 0.207 45 L C 2.694 179.245 176.870 -0.532 0.000 1.086 45 L CA 1.908 55.994 54.840 -1.256 0.000 0.760 45 L CB -0.769 40.544 42.059 -1.244 0.000 0.910 45 L HN 0.297 nan 8.230 nan 0.000 0.437 46 R N -1.393 118.839 120.500 -0.447 0.000 2.189 46 R HA -0.014 4.346 4.340 0.033 0.000 0.218 46 R C 1.682 177.875 176.300 -0.178 0.000 1.074 46 R CA 0.939 56.890 56.100 -0.247 0.000 0.991 46 R CB -0.716 29.465 30.300 -0.198 0.000 0.883 46 R HN 0.244 nan 8.270 nan 0.000 0.457 47 E N 1.395 121.477 120.200 -0.197 0.000 2.072 47 E HA -0.063 4.307 4.350 0.033 0.000 0.191 47 E C 2.050 178.598 176.600 -0.086 0.000 0.985 47 E CA 1.016 57.346 56.400 -0.117 0.000 0.801 47 E CB -0.133 29.505 29.700 -0.104 0.000 0.750 47 E HN 0.413 nan 8.360 nan 0.000 0.452 48 L N 0.385 121.547 121.223 -0.103 0.000 2.044 48 L HA -0.067 4.292 4.340 0.033 0.000 0.205 48 L C 2.564 179.399 176.870 -0.059 0.000 1.075 48 L CA 0.814 55.621 54.840 -0.056 0.000 0.747 48 L CB -0.418 41.614 42.059 -0.047 0.000 0.903 48 L HN 0.063 nan 8.230 nan 0.000 0.435 49 I N -0.329 120.191 120.570 -0.084 0.000 2.423 49 I HA -0.296 3.893 4.170 0.033 0.000 0.254 49 I C 2.738 178.836 176.117 -0.032 0.000 1.151 49 I CA 1.540 62.806 61.300 -0.056 0.000 1.421 49 I CB -0.191 37.773 38.000 -0.060 0.000 1.079 49 I HN 0.326 nan 8.210 nan 0.000 0.431 50 S N 0.664 116.342 115.700 -0.037 0.000 2.441 50 S HA -0.057 4.433 4.470 0.033 0.000 0.224 50 S C 1.750 176.336 174.600 -0.023 0.000 1.043 50 S CA 0.532 58.723 58.200 -0.015 0.000 0.948 50 S CB -0.152 63.035 63.200 -0.021 0.000 0.810 50 S HN 0.316 nan 8.310 nan 0.000 0.504 51 N N 2.026 120.703 118.700 -0.038 0.000 2.137 51 N HA -0.036 4.724 4.740 0.033 0.000 0.190 51 N C 1.825 177.297 175.510 -0.062 0.000 1.017 51 N CA 1.695 54.715 53.050 -0.049 0.000 0.859 51 N CB -0.716 37.743 38.487 -0.045 0.000 1.002 51 N HN 0.419 nan 8.380 nan 0.000 0.428 52 S N -0.695 114.967 115.700 -0.062 0.000 2.387 52 S HA -0.035 4.455 4.470 0.033 0.000 0.226 52 S C 2.037 176.562 174.600 -0.125 0.000 1.026 52 S CA 0.710 58.854 58.200 -0.093 0.000 0.972 52 S CB -0.277 62.875 63.200 -0.080 0.000 0.814 52 S HN 0.348 nan 8.310 nan 0.000 0.477 53 S N 1.402 117.067 115.700 -0.058 0.000 2.368 53 S HA -0.164 4.326 4.470 0.033 0.000 0.225 53 S C 1.437 176.037 174.600 -0.001 0.000 1.030 53 S CA 1.536 59.738 58.200 0.003 0.000 0.999 53 S CB -0.542 62.729 63.200 0.118 0.000 0.844 53 S HN 0.413 nan 8.310 nan 0.000 0.459 54 D N 1.432 121.826 120.400 -0.010 0.000 2.097 54 D HA -0.018 4.641 4.640 0.033 0.000 0.195 54 D C 2.189 178.465 176.300 -0.041 0.000 0.989 54 D CA 1.389 55.381 54.000 -0.013 0.000 0.827 54 D CB -0.696 40.087 40.800 -0.029 0.000 0.966 54 D HN 0.469 nan 8.370 nan 0.000 0.456 55 A N 0.212 122.985 122.820 -0.078 0.000 1.972 55 A HA -0.101 4.239 4.320 0.033 0.000 0.219 55 A C 2.300 179.807 177.584 -0.128 0.000 1.169 55 A CA 0.918 52.901 52.037 -0.089 0.000 0.635 55 A CB -0.655 18.285 19.000 -0.100 0.000 0.810 55 A HN 0.209 nan 8.150 nan 0.000 0.446 56 L N -0.803 120.278 121.223 -0.237 0.000 2.072 56 L HA -0.125 4.235 4.340 0.033 0.000 0.205 56 L C 2.107 178.905 176.870 -0.121 0.000 1.079 56 L CA 1.117 55.735 54.840 -0.369 0.000 0.752 56 L CB -0.608 40.838 42.059 -1.020 0.000 0.906 56 L HN 0.214 nan 8.230 nan 0.000 0.436 57 D N 0.504 120.920 120.400 0.026 0.000 2.126 57 D HA -0.260 4.399 4.640 0.033 0.000 0.190 57 D C 2.105 178.473 176.300 0.114 0.000 1.001 57 D CA 1.443 55.544 54.000 0.169 0.000 0.841 57 D CB -0.097 40.779 40.800 0.126 0.000 0.949 57 D HN 0.175 nan 8.370 nan 0.000 0.446 58 K N -0.202 120.231 120.400 0.056 0.000 2.147 58 K HA -0.117 4.223 4.320 0.033 0.000 0.205 58 K C 2.027 178.691 176.600 0.105 0.000 1.049 58 K CA 0.564 56.901 56.287 0.084 0.000 0.936 58 K CB -0.101 32.425 32.500 0.044 0.000 0.722 58 K HN 0.056 nan 8.250 nan 0.000 0.446 59 I N 0.657 121.248 120.570 0.036 0.000 2.716 59 I HA -0.079 4.111 4.170 0.033 0.000 0.259 59 I C 2.177 178.308 176.117 0.024 0.000 1.172 59 I CA 0.752 62.052 61.300 0.001 0.000 1.478 59 I CB -0.068 37.895 38.000 -0.062 0.000 1.104 59 I HN 0.049 nan 8.210 nan 0.000 0.439 60 R N -0.784 119.759 120.500 0.071 0.000 2.073 60 R HA -0.229 4.131 4.340 0.033 0.000 0.229 60 R C 2.417 178.772 176.300 0.092 0.000 1.120 60 R CA 1.740 57.893 56.100 0.087 0.000 0.967 60 R CB -0.536 29.855 30.300 0.152 0.000 0.862 60 R HN 0.476 nan 8.270 nan 0.000 0.436 61 Y N 1.528 121.841 120.300 0.022 0.000 2.145 61 Y HA -0.152 4.418 4.550 0.034 0.000 0.286 61 Y C 1.721 177.624 175.900 0.005 0.000 1.145 61 Y CA 1.867 59.976 58.100 0.014 0.000 1.148 61 Y CB -0.141 38.327 38.460 0.014 0.000 0.981 61 Y HN 0.111 nan 8.280 nan 0.000 0.507 62 E N -0.272 119.844 120.200 -0.139 0.000 2.153 62 E HA -0.181 4.189 4.350 0.033 0.000 0.194 62 E C 2.307 178.781 176.600 -0.210 0.000 0.988 62 E CA 1.390 57.644 56.400 -0.242 0.000 0.811 62 E CB -0.255 29.426 29.700 -0.031 0.000 0.746 62 E HN 0.596 nan 8.360 nan 0.000 0.466 63 S N 0.686 116.309 115.700 -0.128 0.000 2.481 63 S HA -0.051 4.439 4.470 0.033 0.000 0.231 63 S C 2.021 176.554 174.600 -0.112 0.000 0.996 63 S CA 0.267 58.408 58.200 -0.097 0.000 0.942 63 S CB -0.306 62.860 63.200 -0.056 0.000 0.768 63 S HN 0.155 nan 8.310 nan 0.000 0.520 64 L N 1.686 122.814 121.223 -0.158 0.000 1.989 64 L HA -0.068 4.292 4.340 0.033 0.000 0.211 64 L C 2.835 179.617 176.870 -0.146 0.000 1.071 64 L CA 1.735 56.489 54.840 -0.143 0.000 0.749 64 L CB -1.105 40.852 42.059 -0.169 0.000 0.890 64 L HN 0.607 nan 8.230 nan 0.000 0.431 65 T N -4.202 110.225 114.554 -0.211 0.000 3.244 65 T HA 0.092 4.462 4.350 0.033 0.000 0.254 65 T C -0.024 174.609 174.700 -0.112 0.000 1.024 65 T CA -0.253 61.755 62.100 -0.153 0.000 0.920 65 T CB -0.067 68.696 68.868 -0.176 0.000 1.042 65 T HN 0.222 nan 8.240 nan 0.000 0.572 66 D N 0.492 120.831 120.400 -0.102 0.000 2.484 66 D HA 0.208 4.868 4.640 0.033 0.000 0.223 66 D C -2.900 173.363 176.300 -0.063 0.000 1.350 66 D CA -1.154 52.804 54.000 -0.071 0.000 0.940 66 D CB 1.236 41.997 40.800 -0.066 0.000 1.525 66 D HN -0.052 nan 8.370 nan 0.000 0.504 67 P HA -0.007 nan 4.420 nan 0.000 0.237 67 P C 1.294 178.572 177.300 -0.037 0.000 1.178 67 P CA 0.584 63.658 63.100 -0.043 0.000 0.766 67 P CB 0.235 31.915 31.700 -0.034 0.000 0.876 68 S N -0.653 115.027 115.700 -0.035 0.000 2.507 68 S HA -0.066 4.423 4.470 0.033 0.000 0.235 68 S C 1.681 176.258 174.600 -0.038 0.000 0.988 68 S CA 0.684 58.866 58.200 -0.030 0.000 0.944 68 S CB -0.733 62.452 63.200 -0.024 0.000 0.762 68 S HN 0.148 nan 8.310 nan 0.000 0.526 69 K N 0.721 121.092 120.400 -0.047 0.000 2.362 69 K HA 0.173 4.513 4.320 0.033 0.000 0.200 69 K C 1.070 177.632 176.600 -0.064 0.000 1.046 69 K CA 0.711 56.962 56.287 -0.061 0.000 0.952 69 K CB -0.261 32.197 32.500 -0.070 0.000 0.753 69 K HN 0.451 nan 8.250 nan 0.000 0.466 70 L N 0.792 121.984 121.223 -0.051 0.000 2.653 70 L HA 0.022 4.382 4.340 0.033 0.000 0.231 70 L C 0.482 177.330 176.870 -0.037 0.000 1.153 70 L CA -0.091 54.721 54.840 -0.046 0.000 0.933 70 L CB 0.049 42.087 42.059 -0.035 0.000 1.175 70 L HN 0.015 nan 8.230 nan 0.000 0.473 71 D N 0.030 120.409 120.400 -0.035 0.000 2.350 71 D HA -0.101 4.558 4.640 0.033 0.000 0.216 71 D C 1.908 178.192 176.300 -0.027 0.000 0.968 71 D CA 1.052 55.036 54.000 -0.026 0.000 0.894 71 D CB 0.269 41.055 40.800 -0.023 0.000 0.909 71 D HN 0.331 nan 8.370 nan 0.000 0.520 72 S N -1.093 114.585 115.700 -0.037 0.000 2.540 72 S HA 0.475 4.965 4.470 0.033 0.000 0.218 72 S C 0.874 175.450 174.600 -0.040 0.000 0.977 72 S CA -0.068 58.109 58.200 -0.038 0.000 0.918 72 S CB 1.184 64.354 63.200 -0.050 0.000 0.806 72 S HN 0.201 nan 8.310 nan 0.000 0.496 73 G N 0.773 109.549 108.800 -0.040 0.000 2.226 73 G HA2 0.195 4.175 3.960 0.033 0.000 0.257 73 G HA3 0.195 4.175 3.960 0.033 0.000 0.257 73 G C -0.278 174.597 174.900 -0.043 0.000 1.732 73 G CA -0.831 44.247 45.100 -0.037 0.000 0.914 73 G HN 0.026 nan 8.290 nan 0.000 0.742 74 K N -0.021 120.365 120.400 -0.023 0.000 2.166 74 K HA 0.063 4.403 4.320 0.033 0.000 0.201 74 K C 0.530 177.119 176.600 -0.018 0.000 1.052 74 K CA 0.590 56.868 56.287 -0.015 0.000 0.969 74 K CB 0.162 32.665 32.500 0.005 0.000 0.761 74 K HN 0.526 nan 8.250 nan 0.000 0.459 75 E N 1.525 121.715 120.200 -0.018 0.000 2.366 75 E HA 0.071 4.440 4.350 0.033 0.000 0.266 75 E C -0.731 175.779 176.600 -0.150 0.000 1.015 75 E CA 0.302 56.700 56.400 -0.003 0.000 0.906 75 E CB 0.439 30.212 29.700 0.121 0.000 0.979 75 E HN 0.100 nan 8.360 nan 0.000 0.443 76 L N 5.832 127.031 121.223 -0.041 0.000 2.294 76 L HA 0.470 4.830 4.340 0.033 0.000 0.283 76 L C -0.012 176.876 176.870 0.030 0.000 1.015 76 L CA -0.566 54.218 54.840 -0.092 0.000 0.831 76 L CB 0.194 42.293 42.059 0.066 0.000 1.217 76 L HN 0.698 nan 8.230 nan 0.000 0.420 77 H N 2.592 121.655 119.070 -0.012 0.000 2.981 77 H HA 0.663 5.238 4.556 0.032 0.000 0.327 77 H C -1.632 173.684 175.328 -0.019 0.000 1.342 77 H CA -1.060 55.009 56.048 0.036 0.000 1.123 77 H CB 2.283 32.086 29.762 0.068 0.000 1.851 77 H HN 0.353 nan 8.280 nan 0.000 0.531 78 I N 1.217 121.945 120.570 0.263 0.000 2.582 78 I HA 0.265 4.455 4.170 0.033 0.000 0.292 78 I C -0.915 175.262 176.117 0.100 0.000 1.066 78 I CA -0.461 60.921 61.300 0.137 0.000 1.053 78 I CB 2.253 40.291 38.000 0.063 0.000 1.241 78 I HN 0.536 nan 8.210 nan 0.000 0.421 79 N N 6.370 125.083 118.700 0.023 0.000 2.346 79 N HA 0.622 5.382 4.740 0.033 0.000 0.289 79 N C -1.474 173.939 175.510 -0.161 0.000 1.027 79 N CA -0.727 52.262 53.050 -0.101 0.000 0.864 79 N CB 2.214 40.516 38.487 -0.308 0.000 1.370 79 N HN 0.300 nan 8.380 nan 0.000 0.481 80 L N 3.355 124.511 121.223 -0.113 0.000 2.295 80 L HA 0.622 4.982 4.340 0.033 0.000 0.285 80 L C -0.519 176.266 176.870 -0.142 0.000 1.035 80 L CA -0.607 54.180 54.840 -0.089 0.000 0.806 80 L CB 1.164 43.223 42.059 -0.001 0.000 1.214 80 L HN 0.435 nan 8.230 nan 0.000 0.426 81 I N 4.314 124.797 120.570 -0.145 0.000 2.560 81 I HA 0.291 4.481 4.170 0.033 0.000 0.278 81 I C -2.491 173.606 176.117 -0.034 0.000 1.089 81 I CA -1.690 59.530 61.300 -0.132 0.000 1.086 81 I CB 1.962 39.790 38.000 -0.287 0.000 1.202 81 I HN 0.337 nan 8.210 nan 0.000 0.471 82 P HA 0.214 nan 4.420 nan 0.000 0.284 82 P C -0.960 176.364 177.300 0.040 0.000 1.253 82 P CA -0.354 62.770 63.100 0.040 0.000 0.800 82 P CB 1.175 32.912 31.700 0.063 0.000 0.961 83 N N 2.262 120.982 118.700 0.032 0.000 2.594 83 N HA 0.110 4.870 4.740 0.033 0.000 0.280 83 N C 0.348 175.878 175.510 0.035 0.000 1.156 83 N CA -0.328 52.743 53.050 0.035 0.000 0.831 83 N CB 1.098 39.603 38.487 0.030 0.000 1.379 83 N HN 0.112 nan 8.380 nan 0.000 0.536 84 K N 1.431 121.852 120.400 0.035 0.000 2.155 84 K HA -0.069 4.271 4.320 0.033 0.000 0.203 84 K C 1.425 178.045 176.600 0.032 0.000 1.052 84 K CA 1.464 57.771 56.287 0.032 0.000 0.948 84 K CB 0.354 32.870 32.500 0.028 0.000 0.728 84 K HN 0.595 nan 8.250 nan 0.000 0.448 85 Q N 0.683 120.502 119.800 0.033 0.000 2.020 85 Q HA -0.168 4.192 4.340 0.033 0.000 0.202 85 Q C 1.180 177.203 176.000 0.039 0.000 0.982 85 Q CA 1.586 57.409 55.803 0.033 0.000 0.838 85 Q CB -0.138 28.619 28.738 0.032 0.000 0.899 85 Q HN 0.271 nan 8.270 nan 0.000 0.423 86 D N -0.061 120.367 120.400 0.046 0.000 2.347 86 D HA -0.030 4.629 4.640 0.033 0.000 0.213 86 D C 0.161 176.504 176.300 0.071 0.000 0.985 86 D CA 0.261 54.300 54.000 0.064 0.000 0.879 86 D CB -0.039 40.808 40.800 0.077 0.000 0.919 86 D HN 0.144 nan 8.370 nan 0.000 0.526 87 R N 0.637 121.167 120.500 0.051 0.000 3.332 87 R HA -0.154 4.206 4.340 0.033 0.000 0.263 87 R C -1.021 175.301 176.300 0.036 0.000 1.053 87 R CA 0.933 57.060 56.100 0.046 0.000 0.705 87 R CB -2.298 28.032 30.300 0.050 0.000 1.166 87 R HN 0.391 nan 8.270 nan 0.000 0.427 88 T N -1.839 112.721 114.554 0.010 0.000 2.893 88 T HA 0.661 5.031 4.350 0.033 0.000 0.291 88 T C -0.388 174.288 174.700 -0.040 0.000 1.028 88 T CA -1.093 60.975 62.100 -0.053 0.000 0.995 88 T CB 2.370 71.178 68.868 -0.099 0.000 1.051 88 T HN 0.194 nan 8.240 nan 0.000 0.470 89 L N 1.815 123.001 121.223 -0.062 0.000 2.325 89 L HA 0.684 5.044 4.340 0.033 0.000 0.281 89 L C -0.520 176.312 176.870 -0.063 0.000 1.004 89 L CA -0.064 54.762 54.840 -0.024 0.000 0.823 89 L CB 1.999 44.083 42.059 0.042 0.000 1.236 89 L HN 0.914 nan 8.230 nan 0.000 0.415 90 T N 6.266 120.780 114.554 -0.068 0.000 2.767 90 T HA 0.583 4.953 4.350 0.033 0.000 0.284 90 T C -0.221 174.434 174.700 -0.075 0.000 0.973 90 T CA -0.027 62.024 62.100 -0.082 0.000 0.996 90 T CB 0.666 69.475 68.868 -0.100 0.000 0.927 90 T HN 0.367 nan 8.240 nan 0.000 0.456 91 I N 3.687 124.226 120.570 -0.051 0.000 2.315 91 I HA 0.351 4.540 4.170 0.033 0.000 0.291 91 I C -0.251 175.834 176.117 -0.053 0.000 1.006 91 I CA -0.406 60.864 61.300 -0.050 0.000 1.265 91 I CB 1.191 39.175 38.000 -0.027 0.000 1.387 91 I HN 0.296 nan 8.210 nan 0.000 0.475 92 V N 5.632 125.506 119.914 -0.067 0.000 2.495 92 V HA 0.581 4.720 4.120 0.033 0.000 0.298 92 V C -0.699 175.387 176.094 -0.013 0.000 1.031 92 V CA -0.603 61.669 62.300 -0.048 0.000 0.871 92 V CB 1.766 33.548 31.823 -0.068 0.000 0.988 92 V HN 0.877 nan 8.190 nan 0.000 0.432 93 D N 1.247 121.628 120.400 -0.032 0.000 2.547 93 D HA 0.470 5.130 4.640 0.033 0.000 0.231 93 D C 0.222 176.455 176.300 -0.111 0.000 1.099 93 D CA -0.405 53.557 54.000 -0.063 0.000 0.901 93 D CB 2.005 42.741 40.800 -0.106 0.000 1.478 93 D HN 0.493 nan 8.370 nan 0.000 0.471 94 T N -1.506 112.921 114.554 -0.212 0.000 3.260 94 T HA 0.491 4.860 4.350 0.033 0.000 0.254 94 T C 0.948 175.521 174.700 -0.212 0.000 0.951 94 T CA -0.359 61.601 62.100 -0.234 0.000 0.918 94 T CB -0.387 68.248 68.868 -0.388 0.000 1.098 94 T HN 0.514 nan 8.240 nan 0.000 0.563 95 G N 1.152 109.837 108.800 -0.191 0.000 2.580 95 G HA2 0.396 4.376 3.960 0.033 0.000 0.225 95 G HA3 0.396 4.376 3.960 0.033 0.000 0.225 95 G C 0.802 175.625 174.900 -0.128 0.000 1.521 95 G CA -0.505 44.490 45.100 -0.175 0.000 1.068 95 G HN 0.426 nan 8.290 nan 0.000 0.564 96 I N -0.257 120.254 120.570 -0.098 0.000 2.761 96 I HA 0.249 4.438 4.170 0.033 0.000 0.261 96 I C 1.288 177.366 176.117 -0.065 0.000 1.198 96 I CA 1.479 62.723 61.300 -0.095 0.000 1.482 96 I CB -0.452 37.529 38.000 -0.032 0.000 1.100 96 I HN 0.930 nan 8.210 nan 0.000 0.445 97 G N 1.039 109.831 108.800 -0.013 0.000 2.829 97 G HA2 -0.234 3.746 3.960 0.033 0.000 0.628 97 G HA3 -0.234 3.746 3.960 0.033 0.000 0.628 97 G C -0.593 174.395 174.900 0.148 0.000 1.412 97 G CA -0.256 44.873 45.100 0.049 0.000 0.864 97 G HN 0.231 nan 8.290 nan 0.000 0.544 98 M N 0.771 120.437 119.600 0.111 0.000 2.457 98 M HA 0.507 5.006 4.480 0.033 0.000 0.300 98 M C 0.705 177.008 176.300 0.006 0.000 1.141 98 M CA -0.504 54.807 55.300 0.018 0.000 0.901 98 M CB 2.687 35.229 32.600 -0.097 0.000 1.687 98 M HN 1.018 nan 8.290 nan 0.000 0.449 99 T N -1.868 112.593 114.554 -0.156 0.000 2.816 99 T HA 0.306 4.675 4.350 0.033 0.000 0.282 99 T C 0.975 175.549 174.700 -0.210 0.000 0.993 99 T CA -0.792 61.227 62.100 -0.136 0.000 0.994 99 T CB 1.406 70.122 68.868 -0.254 0.000 1.025 99 T HN 0.698 nan 8.240 nan 0.000 0.529 100 K N 0.348 120.545 120.400 -0.338 0.000 2.074 100 K HA -0.152 4.188 4.320 0.033 0.000 0.209 100 K C 2.419 178.828 176.600 -0.319 0.000 1.048 100 K CA 1.495 57.426 56.287 -0.593 0.000 0.926 100 K CB -0.816 31.254 32.500 -0.718 0.000 0.713 100 K HN 0.761 nan 8.250 nan 0.000 0.444 101 A N 1.415 124.105 122.820 -0.216 0.000 2.015 101 A HA -0.159 4.181 4.320 0.033 0.000 0.219 101 A C 1.580 179.067 177.584 -0.162 0.000 1.163 101 A CA 1.625 53.567 52.037 -0.159 0.000 0.646 101 A CB -0.251 18.684 19.000 -0.109 0.000 0.806 101 A HN 0.302 nan 8.150 nan 0.000 0.448 102 D N 0.401 120.691 120.400 -0.184 0.000 2.077 102 D HA -0.129 4.531 4.640 0.033 0.000 0.196 102 D C 2.044 178.208 176.300 -0.227 0.000 0.986 102 D CA 1.075 54.963 54.000 -0.187 0.000 0.829 102 D CB -0.562 40.123 40.800 -0.192 0.000 0.983 102 D HN 0.397 nan 8.370 nan 0.000 0.453 103 L N 0.571 121.642 121.223 -0.254 0.000 2.010 103 L HA -0.251 4.109 4.340 0.033 0.000 0.219 103 L C 2.554 179.277 176.870 -0.245 0.000 1.077 103 L CA 1.277 55.943 54.840 -0.290 0.000 0.773 103 L CB -0.460 41.491 42.059 -0.181 0.000 0.892 103 L HN 0.075 nan 8.230 nan 0.000 0.436 104 I N -1.328 119.123 120.570 -0.198 0.000 2.201 104 I HA -0.204 3.985 4.170 0.033 0.000 0.233 104 I C 2.270 178.339 176.117 -0.080 0.000 1.067 104 I CA 1.158 62.349 61.300 -0.181 0.000 1.354 104 I CB -0.382 37.388 38.000 -0.383 0.000 1.108 104 I HN 0.275 nan 8.210 nan 0.000 0.411 105 N N 0.501 119.146 118.700 -0.092 0.000 2.333 105 N HA -0.043 4.717 4.740 0.033 0.000 0.183 105 N C 1.622 177.108 175.510 -0.040 0.000 1.030 105 N CA 0.780 53.810 53.050 -0.034 0.000 0.867 105 N CB -0.163 38.309 38.487 -0.026 0.000 1.027 105 N HN 0.205 nan 8.380 nan 0.000 0.435 106 N N 1.674 120.329 118.700 -0.075 0.000 2.043 106 N HA -0.097 4.662 4.740 0.033 0.000 0.193 106 N C 1.802 177.267 175.510 -0.075 0.000 1.037 106 N CA 0.736 53.742 53.050 -0.072 0.000 0.851 106 N CB -0.632 37.800 38.487 -0.092 0.000 1.027 106 N HN 0.268 nan 8.380 nan 0.000 0.422 107 L N 0.076 121.226 121.223 -0.121 0.000 2.362 107 L HA -0.006 4.354 4.340 0.033 0.000 0.219 107 L C 2.144 178.985 176.870 -0.048 0.000 1.134 107 L CA 0.807 55.566 54.840 -0.134 0.000 0.807 107 L CB -0.656 41.239 42.059 -0.273 0.000 0.927 107 L HN 0.242 nan 8.230 nan 0.000 0.447 108 G N -0.760 108.033 108.800 -0.011 0.000 2.417 108 G HA2 -0.157 3.823 3.960 0.033 0.000 0.212 108 G HA3 -0.157 3.823 3.960 0.033 0.000 0.212 108 G C 1.524 176.458 174.900 0.056 0.000 1.187 108 G CA 0.726 45.868 45.100 0.070 0.000 0.804 108 G HN 0.180 nan 8.290 nan 0.000 0.534 109 T N 1.846 116.419 114.554 0.032 0.000 2.778 109 T HA -0.119 4.250 4.350 0.033 0.000 0.269 109 T C 2.252 176.965 174.700 0.022 0.000 1.050 109 T CA 1.010 63.126 62.100 0.026 0.000 1.137 109 T CB -0.061 68.814 68.868 0.012 0.000 0.860 109 T HN 0.093 nan 8.240 nan 0.000 0.468 110 I N 1.016 121.594 120.570 0.013 0.000 2.429 110 I HA 0.158 4.347 4.170 0.033 0.000 0.247 110 I C 2.699 178.836 176.117 0.033 0.000 1.099 110 I CA 0.528 61.836 61.300 0.014 0.000 1.422 110 I CB -1.617 36.380 38.000 -0.005 0.000 1.112 110 I HN 0.137 nan 8.210 nan 0.000 0.430 111 A N 0.568 123.417 122.820 0.048 0.000 2.264 111 A HA -0.112 4.228 4.320 0.033 0.000 0.207 111 A C 2.146 179.758 177.584 0.046 0.000 1.196 111 A CA 0.759 52.841 52.037 0.075 0.000 0.778 111 A CB -0.495 18.600 19.000 0.158 0.000 0.779 111 A HN 0.184 nan 8.150 nan 0.000 0.483 112 K N 0.266 120.690 120.400 0.041 0.000 2.076 112 K HA -0.054 4.285 4.320 0.033 0.000 0.204 112 K C 2.021 178.644 176.600 0.038 0.000 1.051 112 K CA 1.576 57.883 56.287 0.033 0.000 0.949 112 K CB -0.081 32.441 32.500 0.036 0.000 0.726 112 K HN 0.573 nan 8.250 nan 0.000 0.443 113 S N -0.205 115.524 115.700 0.048 0.000 2.362 113 S HA -0.043 4.447 4.470 0.033 0.000 0.221 113 S C 2.171 176.829 174.600 0.096 0.000 1.032 113 S CA 0.953 59.190 58.200 0.062 0.000 0.973 113 S CB -0.681 62.553 63.200 0.057 0.000 0.849 113 S HN 0.424 nan 8.310 nan 0.000 0.465 114 G N 2.013 110.878 108.800 0.108 0.000 2.505 114 G HA2 -0.257 3.723 3.960 0.033 0.000 0.220 114 G HA3 -0.257 3.723 3.960 0.033 0.000 0.220 114 G C 1.409 176.410 174.900 0.168 0.000 1.145 114 G CA 1.747 46.950 45.100 0.171 0.000 0.761 114 G HN 0.521 nan 8.290 nan 0.000 0.571 115 T N -0.091 114.519 114.554 0.094 0.000 2.915 115 T HA 0.004 4.374 4.350 0.033 0.000 0.269 115 T C 2.165 176.896 174.700 0.053 0.000 1.071 115 T CA 1.300 63.445 62.100 0.074 0.000 1.132 115 T CB -0.011 68.855 68.868 -0.003 0.000 0.878 115 T HN 0.313 nan 8.240 nan 0.000 0.479 116 K N 0.942 121.370 120.400 0.046 0.000 1.991 116 K HA 0.045 4.384 4.320 0.033 0.000 0.207 116 K C 2.676 179.289 176.600 0.022 0.000 1.045 116 K CA 1.025 57.324 56.287 0.021 0.000 0.937 116 K CB -0.365 32.153 32.500 0.031 0.000 0.720 116 K HN 0.231 nan 8.250 nan 0.000 0.438 117 A N 1.464 124.344 122.820 0.100 0.000 1.869 117 A HA -0.260 4.080 4.320 0.033 0.000 0.218 117 A C 2.033 179.607 177.584 -0.018 0.000 1.203 117 A CA 2.010 54.151 52.037 0.173 0.000 0.638 117 A CB -1.179 18.058 19.000 0.396 0.000 0.831 117 A HN 0.526 nan 8.150 nan 0.000 0.450 118 F N -0.279 119.403 119.950 -0.446 0.000 2.115 118 F HA -0.235 4.309 4.527 0.027 0.000 0.300 118 F C 2.263 177.719 175.800 -0.573 0.000 1.092 118 F CA 2.291 59.610 58.000 -1.135 0.000 1.245 118 F CB -0.397 38.128 39.000 -0.792 0.000 0.995 118 F HN 0.225 nan 8.300 nan 0.000 0.481 119 M N -0.158 119.199 119.600 -0.405 0.000 2.236 119 M HA -0.127 4.373 4.480 0.033 0.000 0.266 119 M C 2.058 178.172 176.300 -0.309 0.000 1.070 119 M CA 1.488 56.536 55.300 -0.421 0.000 1.137 119 M CB -0.268 32.194 32.600 -0.231 0.000 1.378 119 M HN 0.127 nan 8.290 nan 0.000 0.426 120 E N 0.193 120.280 120.200 -0.189 0.000 2.038 120 E HA -0.228 4.142 4.350 0.033 0.000 0.195 120 E C 2.049 178.574 176.600 -0.125 0.000 1.000 120 E CA 1.389 57.721 56.400 -0.114 0.000 0.803 120 E CB -0.406 29.271 29.700 -0.038 0.000 0.750 120 E HN 0.544 nan 8.360 nan 0.000 0.448 121 A N 1.877 124.621 122.820 -0.126 0.000 1.896 121 A HA -0.238 4.101 4.320 0.033 0.000 0.220 121 A C 2.216 179.691 177.584 -0.181 0.000 1.206 121 A CA 1.560 53.546 52.037 -0.084 0.000 0.647 121 A CB -1.066 17.923 19.000 -0.019 0.000 0.828 121 A HN 0.225 nan 8.150 nan 0.000 0.455 122 L N -1.098 119.897 121.223 -0.379 0.000 2.661 122 L HA -0.170 4.189 4.340 0.033 0.000 0.236 122 L C 0.069 176.819 176.870 -0.201 0.000 1.176 122 L CA 0.742 55.360 54.840 -0.369 0.000 0.836 122 L CB -0.451 41.258 42.059 -0.584 0.000 0.960 122 L HN 0.583 nan 8.230 nan 0.000 0.455 123 Q N -1.028 118.687 119.800 -0.142 0.000 2.616 123 Q HA 0.611 4.970 4.340 0.033 0.000 0.250 123 Q C 0.030 176.002 176.000 -0.047 0.000 0.991 123 Q CA 0.361 56.116 55.803 -0.080 0.000 0.707 123 Q CB 1.809 30.505 28.738 -0.071 0.000 1.247 123 Q HN 0.113 nan 8.270 nan 0.000 0.491 124 A N 1.019 123.822 122.820 -0.029 0.000 2.410 124 A HA 0.436 4.775 4.320 0.033 0.000 0.220 124 A C 1.077 178.664 177.584 0.005 0.000 2.887 124 A CA 0.041 52.075 52.037 -0.005 0.000 1.569 124 A CB -0.794 18.207 19.000 0.003 0.000 0.172 124 A HN 1.342 nan 8.150 nan 0.000 0.550 125 G N -0.372 108.423 108.800 -0.009 0.000 2.137 125 G HA2 0.199 4.179 3.960 0.033 0.000 0.237 125 G HA3 0.199 4.179 3.960 0.033 0.000 0.237 125 G C 0.808 175.722 174.900 0.022 0.000 1.002 125 G CA 0.968 46.071 45.100 0.006 0.000 0.702 125 G HN 2.226 nan 8.290 nan 0.000 0.515 126 A N 0.096 122.925 122.820 0.014 0.000 2.448 126 A HA 0.523 4.862 4.320 0.033 0.000 0.239 126 A C 0.683 178.270 177.584 0.005 0.000 1.080 126 A CA 0.855 52.921 52.037 0.048 0.000 0.779 126 A CB 0.310 19.351 19.000 0.068 0.000 1.026 126 A HN 1.021 nan 8.150 nan 0.000 0.499 127 D N -0.372 120.061 120.400 0.055 0.000 2.533 127 D HA 0.311 4.971 4.640 0.033 0.000 0.247 127 D C 0.781 177.085 176.300 0.006 0.000 1.056 127 D CA -0.666 53.335 54.000 0.002 0.000 1.054 127 D CB 0.749 41.607 40.800 0.097 0.000 1.400 127 D HN 0.298 nan 8.370 nan 0.000 0.533 128 I N 0.385 120.818 120.570 -0.229 0.000 2.399 128 I HA -0.285 3.905 4.170 0.033 0.000 0.254 128 I C 2.207 178.313 176.117 -0.018 0.000 1.146 128 I CA 1.733 62.924 61.300 -0.181 0.000 1.412 128 I CB -0.306 37.250 38.000 -0.740 0.000 1.076 128 I HN 0.422 nan 8.210 nan 0.000 0.432 129 S N -0.008 115.713 115.700 0.035 0.000 2.607 129 S HA 0.015 4.505 4.470 0.033 0.000 0.224 129 S C 1.593 176.270 174.600 0.129 0.000 0.969 129 S CA 0.255 58.525 58.200 0.117 0.000 0.927 129 S CB -0.254 63.068 63.200 0.204 0.000 0.772 129 S HN 0.426 nan 8.310 nan 0.000 0.533 130 M N 0.778 120.506 119.600 0.214 0.000 2.495 130 M HA 0.378 4.878 4.480 0.033 0.000 0.237 130 M C 1.647 178.165 176.300 0.363 0.000 1.131 130 M CA 0.126 55.611 55.300 0.307 0.000 1.032 130 M CB -0.210 32.648 32.600 0.429 0.000 1.513 130 M HN 0.383 nan 8.290 nan 0.000 0.488 131 I N 0.304 120.905 120.570 0.052 0.000 2.423 131 I HA -0.195 3.994 4.170 0.033 0.000 0.254 131 I C 1.998 178.031 176.117 -0.141 0.000 1.151 131 I CA 1.414 62.429 61.300 -0.476 0.000 1.421 131 I CB -0.056 37.550 38.000 -0.656 0.000 1.079 131 I HN 0.340 nan 8.210 nan 0.000 0.431 132 G N 0.039 108.819 108.800 -0.034 0.000 2.403 132 G HA2 -0.221 3.759 3.960 0.033 0.000 0.216 132 G HA3 -0.221 3.759 3.960 0.033 0.000 0.216 132 G C 1.327 176.214 174.900 -0.021 0.000 1.154 132 G CA 0.295 45.378 45.100 -0.029 0.000 0.784 132 G HN 0.556 nan 8.290 nan 0.000 0.538 133 Q N -0.532 119.250 119.800 -0.030 0.000 2.466 133 Q HA 0.185 4.545 4.340 0.033 0.000 0.210 133 Q C 0.556 176.294 176.000 -0.435 0.000 0.961 133 Q CA 0.226 55.904 55.803 -0.208 0.000 0.953 133 Q CB -0.048 28.524 28.738 -0.277 0.000 1.011 133 Q HN 0.619 nan 8.270 nan 0.000 0.516 134 F N -1.087 118.830 119.950 -0.054 0.000 2.706 134 F HA 0.350 4.895 4.527 0.029 0.000 0.313 134 F C 1.343 177.112 175.800 -0.053 0.000 1.096 134 F CA -0.063 57.917 58.000 -0.033 0.000 1.219 134 F CB 1.180 40.174 39.000 -0.010 0.000 1.051 134 F HN 0.089 nan 8.300 nan 0.000 0.568 135 G N 1.091 109.923 108.800 0.054 0.000 2.148 135 G HA2 -0.273 3.707 3.960 0.033 0.000 0.254 135 G HA3 -0.273 3.707 3.960 0.033 0.000 0.254 135 G C 0.449 175.374 174.900 0.043 0.000 0.981 135 G CA 0.498 45.614 45.100 0.028 0.000 0.670 135 G HN 0.652 nan 8.290 nan 0.000 0.528 136 V N -2.537 117.398 119.914 0.035 0.000 2.915 136 V HA 0.713 4.853 4.120 0.033 0.000 0.364 136 V C 1.864 177.995 176.094 0.061 0.000 1.354 136 V CA 0.788 63.156 62.300 0.113 0.000 1.213 136 V CB -0.040 31.872 31.823 0.149 0.000 1.268 136 V HN 0.844 nan 8.190 nan 0.000 0.557 137 G N 1.199 109.993 108.800 -0.009 0.000 2.505 137 G HA2 -0.355 3.625 3.960 0.033 0.000 0.220 137 G HA3 -0.355 3.625 3.960 0.033 0.000 0.220 137 G C 1.140 176.022 174.900 -0.030 0.000 1.145 137 G CA 1.577 46.653 45.100 -0.040 0.000 0.761 137 G HN 0.662 nan 8.290 nan 0.000 0.571 138 F N 0.899 120.730 119.950 -0.199 0.000 2.087 138 F HA -0.198 4.348 4.527 0.032 0.000 0.299 138 F C 2.328 177.954 175.800 -0.290 0.000 1.100 138 F CA 1.535 59.344 58.000 -0.319 0.000 1.226 138 F CB -0.350 38.326 39.000 -0.540 0.000 0.983 138 F HN 0.221 nan 8.300 nan 0.000 0.479 139 Y N 0.573 120.849 120.300 -0.039 0.000 2.651 139 Y HA -0.124 4.444 4.550 0.031 0.000 0.296 139 Y C 2.736 178.602 175.900 -0.057 0.000 1.150 139 Y CA 0.917 58.993 58.100 -0.040 0.000 1.348 139 Y CB -1.207 37.290 38.460 0.062 0.000 0.983 139 Y HN 0.259 nan 8.280 nan 0.000 0.555 140 S N -0.701 114.978 115.700 -0.034 0.000 2.515 140 S HA -0.048 4.442 4.470 0.033 0.000 0.231 140 S C 2.156 176.709 174.600 -0.080 0.000 0.987 140 S CA 0.417 58.610 58.200 -0.011 0.000 0.936 140 S CB -0.401 62.791 63.200 -0.013 0.000 0.766 140 S HN 0.349 nan 8.310 nan 0.000 0.528 141 A N 0.554 123.202 122.820 -0.287 0.000 2.076 141 A HA 0.026 4.366 4.320 0.033 0.000 0.220 141 A C 1.623 178.870 177.584 -0.562 0.000 1.160 141 A CA 1.000 52.753 52.037 -0.472 0.000 0.653 141 A CB -0.986 17.569 19.000 -0.741 0.000 0.801 141 A HN 0.663 nan 8.150 nan 0.000 0.455 142 Y N -0.322 119.872 120.300 -0.178 0.000 2.583 142 Y HA 0.100 4.669 4.550 0.032 0.000 0.293 142 Y C 1.863 177.713 175.900 -0.082 0.000 1.157 142 Y CA 0.268 58.310 58.100 -0.096 0.000 1.315 142 Y CB -0.372 38.072 38.460 -0.028 0.000 1.021 142 Y HN 0.213 nan 8.280 nan 0.000 0.536 143 L N -0.628 120.586 121.223 -0.014 0.000 2.083 143 L HA -0.187 4.172 4.340 0.033 0.000 0.209 143 L C 2.011 178.823 176.870 -0.098 0.000 1.083 143 L CA 1.639 56.471 54.840 -0.012 0.000 0.752 143 L CB -0.391 41.685 42.059 0.029 0.000 0.899 143 L HN 0.294 nan 8.230 nan 0.000 0.433 144 V N -5.156 114.584 119.914 -0.290 0.000 3.612 144 V HA 0.458 4.598 4.120 0.033 0.000 0.268 144 V C 0.751 176.685 176.094 -0.265 0.000 1.365 144 V CA 0.038 62.138 62.300 -0.334 0.000 1.044 144 V CB 0.005 31.399 31.823 -0.715 0.000 0.820 144 V HN 0.119 nan 8.190 nan 0.000 0.444 145 A N 1.509 124.154 122.820 -0.292 0.000 2.324 145 A HA 0.689 5.029 4.320 0.033 0.000 0.330 145 A C 0.884 178.442 177.584 -0.043 0.000 1.165 145 A CA 0.121 52.030 52.037 -0.214 0.000 0.813 145 A CB 1.068 19.848 19.000 -0.367 0.000 1.197 145 A HN 0.564 nan 8.150 nan 0.000 0.484 146 E N 1.370 121.599 120.200 0.048 0.000 2.340 146 E HA 0.115 4.485 4.350 0.033 0.000 0.194 146 E C 0.413 177.133 176.600 0.201 0.000 0.996 146 E CA 0.374 56.852 56.400 0.130 0.000 0.869 146 E CB 0.215 29.969 29.700 0.090 0.000 0.835 146 E HN 0.472 nan 8.360 nan 0.000 0.493 147 K N 1.119 121.633 120.400 0.190 0.000 2.482 147 K HA 0.391 4.731 4.320 0.033 0.000 0.251 147 K C -1.771 174.999 176.600 0.284 0.000 0.936 147 K CA -0.696 55.743 56.287 0.253 0.000 0.791 147 K CB 2.567 35.143 32.500 0.127 0.000 1.213 147 K HN -0.060 nan 8.250 nan 0.000 0.428 148 V N 2.957 123.038 119.914 0.279 0.000 2.459 148 V HA 0.401 4.541 4.120 0.033 0.000 0.295 148 V C -0.483 175.860 176.094 0.416 0.000 1.029 148 V CA -0.638 61.801 62.300 0.231 0.000 0.874 148 V CB 1.797 33.674 31.823 0.090 0.000 0.985 148 V HN 0.852 nan 8.190 nan 0.000 0.438 149 T N 4.194 118.954 114.554 0.343 0.000 2.797 149 T HA 0.597 4.967 4.350 0.033 0.000 0.279 149 T C -0.434 174.476 174.700 0.349 0.000 0.991 149 T CA -0.409 61.912 62.100 0.368 0.000 0.979 149 T CB 1.639 70.703 68.868 0.327 0.000 0.943 149 T HN 0.361 nan 8.240 nan 0.000 0.444 150 V N 5.095 125.272 119.914 0.439 0.000 2.349 150 V HA 0.383 4.522 4.120 0.033 0.000 0.284 150 V C -0.317 175.908 176.094 0.219 0.000 1.014 150 V CA -0.956 61.507 62.300 0.272 0.000 0.826 150 V CB 1.047 32.964 31.823 0.158 0.000 1.009 150 V HN 0.744 nan 8.190 nan 0.000 0.431 151 I N 3.820 124.476 120.570 0.143 0.000 2.365 151 I HA 0.542 4.732 4.170 0.033 0.000 0.291 151 I C 0.388 176.558 176.117 0.089 0.000 1.004 151 I CA 0.421 61.795 61.300 0.124 0.000 1.311 151 I CB 1.304 39.356 38.000 0.087 0.000 1.401 151 I HN 0.643 nan 8.210 nan 0.000 0.491 152 T N 5.513 120.132 114.554 0.108 0.000 2.923 152 T HA 0.545 4.914 4.350 0.033 0.000 0.311 152 T C -1.089 173.677 174.700 0.109 0.000 1.183 152 T CA -0.692 61.456 62.100 0.080 0.000 1.020 152 T CB 1.784 70.683 68.868 0.052 0.000 1.165 152 T HN 0.592 nan 8.240 nan 0.000 0.482 153 K N 2.559 123.006 120.400 0.078 0.000 2.578 153 K HA 0.428 4.768 4.320 0.033 0.000 0.250 153 K C -1.433 175.225 176.600 0.096 0.000 0.955 153 K CA -0.724 55.611 56.287 0.079 0.000 0.825 153 K CB 0.770 33.285 32.500 0.025 0.000 1.151 153 K HN 0.704 nan 8.250 nan 0.000 0.432 154 H N 3.688 122.781 119.070 0.038 0.000 2.472 154 H HA 0.301 4.877 4.556 0.032 0.000 0.338 154 H C 0.211 175.550 175.328 0.017 0.000 1.133 154 H CA -0.274 55.786 56.048 0.021 0.000 1.216 154 H CB 1.515 31.295 29.762 0.031 0.000 1.497 154 H HN 0.691 nan 8.280 nan 0.000 0.500 155 N N 2.230 120.800 118.700 -0.216 0.000 2.184 155 N HA -0.167 4.593 4.740 0.033 0.000 0.190 155 N C 0.318 175.893 175.510 0.108 0.000 1.011 155 N CA 1.287 54.292 53.050 -0.075 0.000 0.867 155 N CB 0.105 38.501 38.487 -0.153 0.000 0.993 155 N HN 0.619 nan 8.380 nan 0.000 0.433 156 D N -0.153 120.475 120.400 0.378 0.000 2.325 156 D HA 0.099 4.758 4.640 0.033 0.000 0.225 156 D C -0.158 176.245 176.300 0.172 0.000 1.096 156 D CA 0.349 54.498 54.000 0.247 0.000 0.844 156 D CB 0.417 41.354 40.800 0.229 0.000 0.925 156 D HN 0.169 nan 8.370 nan 0.000 0.513 157 D N -0.221 120.289 120.400 0.183 0.000 2.665 157 D HA 0.082 4.742 4.640 0.033 0.000 0.287 157 D C -0.432 175.928 176.300 0.100 0.000 1.266 157 D CA -0.421 53.685 54.000 0.176 0.000 0.830 157 D CB 1.721 42.683 40.800 0.271 0.000 1.356 157 D HN -0.277 nan 8.370 nan 0.000 0.437 158 E N 0.268 120.460 120.200 -0.013 0.000 2.397 158 E HA 0.077 4.447 4.350 0.033 0.000 0.254 158 E C -0.012 176.345 176.600 -0.404 0.000 1.231 158 E CA -0.263 55.973 56.400 -0.273 0.000 0.954 158 E CB 0.500 29.896 29.700 -0.507 0.000 1.024 158 E HN 0.332 nan 8.360 nan 0.000 0.481 159 Q N 0.732 120.327 119.800 -0.342 0.000 2.279 159 Q HA 0.198 4.558 4.340 0.033 0.000 0.256 159 Q C -1.634 174.200 176.000 -0.277 0.000 0.937 159 Q CA -0.110 55.578 55.803 -0.192 0.000 0.933 159 Q CB 0.379 29.067 28.738 -0.084 0.000 1.189 159 Q HN 0.352 nan 8.270 nan 0.000 0.417 160 Y N 1.298 121.637 120.300 0.064 0.000 2.499 160 Y HA 0.659 5.229 4.550 0.033 0.000 0.347 160 Y C -0.329 175.638 175.900 0.111 0.000 0.987 160 Y CA -0.899 57.252 58.100 0.086 0.000 1.044 160 Y CB 2.336 40.849 38.460 0.088 0.000 1.245 160 Y HN 0.722 nan 8.280 nan 0.000 0.461 161 A N 2.639 125.641 122.820 0.303 0.000 2.303 161 A HA 0.548 4.888 4.320 0.033 0.000 0.320 161 A C -1.689 176.085 177.584 0.315 0.000 1.192 161 A CA -0.557 51.636 52.037 0.260 0.000 0.821 161 A CB 0.316 19.427 19.000 0.184 0.000 1.188 161 A HN 0.852 nan 8.150 nan 0.000 0.492 162 W N 2.108 123.489 121.300 0.135 0.000 2.570 162 W HA 0.653 5.334 4.660 0.034 0.000 0.337 162 W C -0.231 176.394 176.519 0.177 0.000 1.067 162 W CA -0.250 57.177 57.345 0.137 0.000 1.229 162 W CB 1.082 30.561 29.460 0.033 0.000 1.355 162 W HN 0.804 nan 8.180 nan 0.000 0.555 163 E N 3.569 123.450 120.200 -0.532 0.000 2.363 163 E HA 0.502 4.871 4.350 0.033 0.000 0.281 163 E C -1.948 174.268 176.600 -0.640 0.000 0.953 163 E CA -0.662 55.532 56.400 -0.343 0.000 0.778 163 E CB 1.915 31.584 29.700 -0.051 0.000 1.220 163 E HN 0.290 nan 8.360 nan 0.000 0.431 164 S N 1.864 117.384 115.700 -0.300 0.000 2.563 164 S HA 0.354 4.843 4.470 0.033 0.000 0.279 164 S C -1.084 173.675 174.600 0.264 0.000 1.155 164 S CA -0.525 57.653 58.200 -0.037 0.000 0.928 164 S CB 1.575 64.814 63.200 0.065 0.000 1.107 164 S HN 0.388 nan 8.310 nan 0.000 0.462 165 S N 2.904 118.724 115.700 0.201 0.000 2.537 165 S HA 0.639 5.129 4.470 0.033 0.000 0.246 165 S C 0.756 175.454 174.600 0.163 0.000 1.036 165 S CA 0.231 58.562 58.200 0.218 0.000 1.041 165 S CB -0.198 63.072 63.200 0.117 0.000 0.799 165 S HN 1.590 nan 8.310 nan 0.000 0.456 166 A N 1.077 123.989 122.820 0.152 0.000 6.082 166 A HA 0.120 4.460 4.320 0.033 0.000 0.269 166 A C 1.399 179.055 177.584 0.120 0.000 2.078 166 A CA 0.576 52.631 52.037 0.030 0.000 0.711 166 A CB -1.746 17.128 19.000 -0.209 0.000 1.114 166 A HN 1.789 nan 8.150 nan 0.000 0.371 167 G N -2.349 106.488 108.800 0.062 0.000 2.168 167 G HA2 0.331 4.311 3.960 0.033 0.000 0.263 167 G HA3 0.331 4.311 3.960 0.033 0.000 0.263 167 G C 1.345 176.324 174.900 0.132 0.000 0.977 167 G CA 1.071 46.217 45.100 0.077 0.000 0.659 167 G HN 3.221 nan 8.290 nan 0.000 0.533 168 G N -1.995 106.963 108.800 0.265 0.000 2.157 168 G HA2 0.214 4.194 3.960 0.033 0.000 0.239 168 G HA3 0.214 4.194 3.960 0.033 0.000 0.239 168 G C 0.484 175.575 174.900 0.319 0.000 0.982 168 G CA 1.366 46.682 45.100 0.360 0.000 0.650 168 G HN 2.580 nan 8.290 nan 0.000 0.527 169 S N -0.554 115.263 115.700 0.195 0.000 2.569 169 S HA 0.917 5.406 4.470 0.033 0.000 0.280 169 S C -0.684 173.801 174.600 -0.191 0.000 1.111 169 S CA -0.265 57.867 58.200 -0.114 0.000 0.887 169 S CB 2.571 65.709 63.200 -0.104 0.000 1.095 169 S HN 1.726 nan 8.310 nan 0.000 0.476 170 F N -0.568 119.103 119.950 -0.466 0.000 2.599 170 F HA 0.853 5.400 4.527 0.034 0.000 0.311 170 F C -0.513 175.135 175.800 -0.253 0.000 1.076 170 F CA -0.673 57.018 58.000 -0.515 0.000 0.937 170 F CB 1.442 39.956 39.000 -0.810 0.000 1.282 170 F HN 0.769 nan 8.300 nan 0.000 0.460 171 T N 0.302 114.801 114.554 -0.091 0.000 2.888 171 T HA 0.828 5.197 4.350 0.033 0.000 0.284 171 T C -1.236 173.540 174.700 0.126 0.000 1.017 171 T CA -0.772 61.333 62.100 0.007 0.000 1.022 171 T CB 1.634 70.476 68.868 -0.044 0.000 1.013 171 T HN 0.745 nan 8.240 nan 0.000 0.465 172 V N 3.174 123.255 119.914 0.279 0.000 2.709 172 V HA 0.807 4.947 4.120 0.033 0.000 0.308 172 V C -0.280 175.964 176.094 0.251 0.000 1.062 172 V CA -1.027 61.450 62.300 0.295 0.000 0.901 172 V CB 1.859 33.884 31.823 0.337 0.000 1.003 172 V HN 1.191 nan 8.190 nan 0.000 0.425 173 R N 1.201 121.850 120.500 0.249 0.000 2.668 173 R HA 0.645 5.005 4.340 0.033 0.000 0.272 173 R C -0.652 175.816 176.300 0.281 0.000 1.019 173 R CA -0.604 55.626 56.100 0.217 0.000 0.894 173 R CB 1.872 32.251 30.300 0.131 0.000 1.228 173 R HN 0.664 nan 8.270 nan 0.000 0.460 174 T N -0.739 113.952 114.554 0.228 0.000 2.901 174 T HA 0.077 4.447 4.350 0.033 0.000 0.301 174 T C -0.047 174.671 174.700 0.030 0.000 1.012 174 T CA -0.478 61.672 62.100 0.084 0.000 1.135 174 T CB 0.978 69.812 68.868 -0.057 0.000 0.936 174 T HN 0.589 nan 8.240 nan 0.000 0.539 175 D N 2.072 122.466 120.400 -0.011 0.000 2.312 175 D HA 0.220 4.879 4.640 0.033 0.000 0.252 175 D C 1.393 177.689 176.300 -0.007 0.000 1.150 175 D CA -0.241 53.771 54.000 0.019 0.000 0.870 175 D CB 1.147 41.968 40.800 0.035 0.000 1.153 175 D HN 0.709 nan 8.370 nan 0.000 0.457 176 T N 0.418 114.979 114.554 0.012 0.000 3.060 176 T HA 0.295 4.665 4.350 0.033 0.000 0.249 176 T C 1.278 175.985 174.700 0.011 0.000 1.079 176 T CA -0.112 61.991 62.100 0.005 0.000 1.013 176 T CB -0.001 68.873 68.868 0.009 0.000 0.975 176 T HN 0.315 nan 8.240 nan 0.000 0.518 177 G N 1.404 110.216 108.800 0.021 0.000 2.443 177 G HA2 0.229 4.209 3.960 0.033 0.000 0.286 177 G HA3 0.229 4.209 3.960 0.033 0.000 0.286 177 G C -0.207 174.704 174.900 0.018 0.000 1.393 177 G CA -0.617 44.497 45.100 0.024 0.000 1.080 177 G HN 0.526 nan 8.290 nan 0.000 0.566 178 E N 0.388 120.601 120.200 0.022 0.000 2.465 178 E HA 0.194 4.564 4.350 0.033 0.000 0.260 178 E C -2.055 174.554 176.600 0.015 0.000 0.980 178 E CA -0.782 55.630 56.400 0.019 0.000 0.927 178 E CB 0.385 30.099 29.700 0.024 0.000 0.934 178 E HN 0.060 nan 8.360 nan 0.000 0.459 179 P HA 0.009 nan 4.420 nan 0.000 0.269 179 P C -0.201 177.104 177.300 0.008 0.000 1.209 179 P CA 0.326 63.428 63.100 0.003 0.000 0.776 179 P CB 0.575 32.274 31.700 -0.002 0.000 0.876 180 M N 0.242 119.845 119.600 0.005 0.000 2.308 180 M HA 0.358 4.858 4.480 0.033 0.000 0.269 180 M C 1.167 177.467 176.300 -0.000 0.000 1.040 180 M CA 0.598 55.903 55.300 0.008 0.000 1.024 180 M CB 0.257 32.863 32.600 0.010 0.000 1.465 180 M HN 0.480 nan 8.290 nan 0.000 0.517 181 G N 2.044 110.840 108.800 -0.007 0.000 3.079 181 G HA2 -0.263 3.717 3.960 0.033 0.000 0.214 181 G HA3 -0.263 3.717 3.960 0.033 0.000 0.214 181 G C 0.255 175.136 174.900 -0.031 0.000 1.335 181 G CA 0.217 45.308 45.100 -0.016 0.000 0.822 181 G HN 0.626 nan 8.290 nan 0.000 0.545 182 R N -0.162 120.315 120.500 -0.038 0.000 5.532 182 R HA 0.520 4.879 4.340 0.033 0.000 0.254 182 R C -0.146 176.113 176.300 -0.068 0.000 0.953 182 R CA 0.755 56.821 56.100 -0.057 0.000 1.518 182 R CB 0.066 30.314 30.300 -0.088 0.000 1.203 182 R HN 2.294 nan 8.270 nan 0.000 0.691 183 G N 1.056 109.824 108.800 -0.052 0.000 2.339 183 G HA2 0.142 4.122 3.960 0.033 0.000 0.275 183 G HA3 0.142 4.122 3.960 0.033 0.000 0.275 183 G C -1.617 173.263 174.900 -0.033 0.000 1.323 183 G CA -0.320 44.743 45.100 -0.062 0.000 0.927 183 G HN 0.469 nan 8.290 nan 0.000 0.486 184 T N 0.940 115.469 114.554 -0.041 0.000 2.971 184 T HA 0.614 4.984 4.350 0.033 0.000 0.304 184 T C -0.749 173.938 174.700 -0.022 0.000 1.038 184 T CA -0.657 61.426 62.100 -0.030 0.000 1.007 184 T CB 1.901 70.735 68.868 -0.057 0.000 1.055 184 T HN 0.538 nan 8.240 nan 0.000 0.451 185 K N 2.315 122.715 120.400 -0.001 0.000 2.307 185 K HA 0.591 4.930 4.320 0.033 0.000 0.263 185 K C -0.889 175.723 176.600 0.019 0.000 0.973 185 K CA -0.711 55.575 56.287 -0.002 0.000 0.846 185 K CB 1.897 34.401 32.500 0.006 0.000 1.100 185 K HN 0.318 nan 8.250 nan 0.000 0.438 186 V N 5.869 125.789 119.914 0.011 0.000 2.364 186 V HA 0.309 4.449 4.120 0.033 0.000 0.272 186 V C 0.112 176.193 176.094 -0.022 0.000 1.036 186 V CA -0.583 61.738 62.300 0.035 0.000 0.880 186 V CB 0.674 32.533 31.823 0.060 0.000 0.991 186 V HN 0.626 nan 8.190 nan 0.000 0.460 187 I N 6.336 126.882 120.570 -0.040 0.000 2.312 187 I HA 0.379 4.569 4.170 0.033 0.000 0.290 187 I C -0.386 175.565 176.117 -0.277 0.000 1.008 187 I CA -0.382 60.818 61.300 -0.167 0.000 1.226 187 I CB 1.360 39.246 38.000 -0.190 0.000 1.371 187 I HN 0.362 nan 8.210 nan 0.000 0.468 188 L N 6.337 127.392 121.223 -0.281 0.000 2.262 188 L HA 0.333 4.693 4.340 0.033 0.000 0.288 188 L C -0.016 176.672 176.870 -0.303 0.000 1.035 188 L CA -0.606 54.066 54.840 -0.281 0.000 0.820 188 L CB 0.199 42.100 42.059 -0.262 0.000 1.204 188 L HN 0.508 nan 8.230 nan 0.000 0.424 189 H N 5.431 124.464 119.070 -0.061 0.000 3.004 189 H HA 0.251 4.827 4.556 0.033 0.000 0.267 189 H C -0.019 175.276 175.328 -0.055 0.000 1.165 189 H CA -0.375 55.653 56.048 -0.032 0.000 1.450 189 H CB 0.650 30.412 29.762 0.001 0.000 1.488 189 H HN 0.442 nan 8.280 nan 0.000 0.478 190 L N 3.051 124.282 121.223 0.013 0.000 2.426 190 L HA 0.087 4.447 4.340 0.033 0.000 0.271 190 L C 0.946 177.823 176.870 0.013 0.000 1.169 190 L CA -0.202 54.621 54.840 -0.028 0.000 0.836 190 L CB 0.614 42.661 42.059 -0.019 0.000 1.112 190 L HN 0.385 nan 8.230 nan 0.000 0.465 191 K N 1.774 122.174 120.400 0.000 0.000 2.485 191 K HA -0.103 4.237 4.320 0.033 0.000 0.277 191 K C 1.050 177.667 176.600 0.029 0.000 0.990 191 K CA 0.126 56.427 56.287 0.024 0.000 0.994 191 K CB 0.582 33.097 32.500 0.024 0.000 0.906 191 K HN 0.566 nan 8.250 nan 0.000 0.488 192 E N 2.228 122.446 120.200 0.031 0.000 2.136 192 E HA -0.286 4.084 4.350 0.033 0.000 0.202 192 E C 0.839 177.455 176.600 0.026 0.000 1.019 192 E CA 2.099 58.516 56.400 0.028 0.000 0.819 192 E CB 0.099 29.815 29.700 0.026 0.000 0.739 192 E HN 0.671 nan 8.360 nan 0.000 0.458 193 D N -0.780 119.637 120.400 0.030 0.000 2.336 193 D HA -0.068 4.591 4.640 0.033 0.000 0.228 193 D C 0.534 176.852 176.300 0.030 0.000 1.120 193 D CA 0.129 54.145 54.000 0.027 0.000 0.839 193 D CB 0.315 41.135 40.800 0.033 0.000 0.932 193 D HN 0.186 nan 8.370 nan 0.000 0.509 194 Q N 0.228 120.054 119.800 0.045 0.000 2.135 194 Q HA 0.059 4.419 4.340 0.033 0.000 0.231 194 Q C 1.268 177.319 176.000 0.085 0.000 0.817 194 Q CA 0.188 56.050 55.803 0.098 0.000 1.073 194 Q CB 0.781 29.608 28.738 0.148 0.000 1.176 194 Q HN 0.444 nan 8.270 nan 0.000 0.478 195 T N -2.240 112.322 114.554 0.014 0.000 3.163 195 T HA -0.105 4.264 4.350 0.033 0.000 0.260 195 T C 1.407 176.072 174.700 -0.059 0.000 1.156 195 T CA 0.887 62.991 62.100 0.006 0.000 1.072 195 T CB -0.018 68.853 68.868 0.006 0.000 0.937 195 T HN 0.481 nan 8.240 nan 0.000 0.528 196 E N 0.109 120.196 120.200 -0.190 0.000 2.267 196 E HA -0.216 4.154 4.350 0.033 0.000 0.197 196 E C 0.832 177.241 176.600 -0.317 0.000 0.998 196 E CA 0.957 57.180 56.400 -0.295 0.000 0.830 196 E CB -0.692 28.752 29.700 -0.427 0.000 0.751 196 E HN 0.696 nan 8.360 nan 0.000 0.491 197 Y N 0.590 120.919 120.300 0.049 0.000 2.502 197 Y HA 0.218 4.787 4.550 0.030 0.000 0.295 197 Y C 1.334 177.277 175.900 0.071 0.000 1.193 197 Y CA 0.260 58.416 58.100 0.095 0.000 1.295 197 Y CB 0.263 38.813 38.460 0.151 0.000 1.059 197 Y HN 0.029 nan 8.280 nan 0.000 0.514 198 L N -0.128 121.164 121.223 0.116 0.000 2.818 198 L HA 0.226 4.586 4.340 0.033 0.000 0.243 198 L C -0.014 176.889 176.870 0.056 0.000 1.185 198 L CA 0.123 55.014 54.840 0.085 0.000 0.988 198 L CB 0.294 42.386 42.059 0.056 0.000 1.292 198 L HN 0.003 nan 8.230 nan 0.000 0.519 199 E N 0.047 120.274 120.200 0.045 0.000 2.199 199 E HA 0.084 4.454 4.350 0.033 0.000 0.269 199 E C 0.654 177.275 176.600 0.036 0.000 0.899 199 E CA -0.203 56.212 56.400 0.024 0.000 0.772 199 E CB 2.033 31.727 29.700 -0.009 0.000 1.155 199 E HN 0.121 nan 8.360 nan 0.000 0.408 200 E N 4.003 124.222 120.200 0.032 0.000 2.028 200 E HA -0.250 4.120 4.350 0.033 0.000 0.191 200 E C 1.662 178.279 176.600 0.029 0.000 0.988 200 E CA 1.519 57.941 56.400 0.037 0.000 0.799 200 E CB 0.135 29.854 29.700 0.031 0.000 0.755 200 E HN 0.557 nan 8.360 nan 0.000 0.447 201 R N 0.134 120.644 120.500 0.016 0.000 2.096 201 R HA -0.124 4.235 4.340 0.033 0.000 0.235 201 R C 2.415 178.722 176.300 0.013 0.000 1.127 201 R CA 1.380 57.486 56.100 0.010 0.000 0.968 201 R CB -0.485 29.816 30.300 0.001 0.000 0.861 201 R HN -0.001 nan 8.270 nan 0.000 0.440 202 R N 1.514 122.021 120.500 0.012 0.000 2.080 202 R HA -0.034 4.326 4.340 0.033 0.000 0.236 202 R C 2.103 178.442 176.300 0.065 0.000 1.137 202 R CA 1.746 57.857 56.100 0.019 0.000 0.943 202 R CB -0.644 29.642 30.300 -0.023 0.000 0.846 202 R HN 0.369 nan 8.270 nan 0.000 0.431 203 I N 0.729 121.346 120.570 0.080 0.000 2.226 203 I HA -0.291 3.899 4.170 0.033 0.000 0.245 203 I C 2.040 178.188 176.117 0.052 0.000 1.100 203 I CA 1.675 63.030 61.300 0.091 0.000 1.374 203 I CB -0.213 37.843 38.000 0.093 0.000 1.057 203 I HN 0.165 nan 8.210 nan 0.000 0.413 204 K N 0.319 120.740 120.400 0.035 0.000 2.148 204 K HA -0.206 4.134 4.320 0.033 0.000 0.204 204 K C 1.976 178.578 176.600 0.004 0.000 1.050 204 K CA 1.228 57.524 56.287 0.015 0.000 0.942 204 K CB -0.294 32.211 32.500 0.009 0.000 0.724 204 K HN 0.394 nan 8.250 nan 0.000 0.446 205 E N 1.746 121.953 120.200 0.011 0.000 2.049 205 E HA -0.223 4.147 4.350 0.033 0.000 0.198 205 E C 1.988 178.594 176.600 0.009 0.000 1.007 205 E CA 1.392 57.794 56.400 0.002 0.000 0.809 205 E CB -0.066 29.641 29.700 0.012 0.000 0.749 205 E HN 0.275 nan 8.360 nan 0.000 0.450 206 I N 0.412 121.014 120.570 0.053 0.000 2.252 206 I HA -0.212 3.978 4.170 0.033 0.000 0.245 206 I C 2.490 178.651 176.117 0.074 0.000 1.102 206 I CA 0.486 61.850 61.300 0.107 0.000 1.385 206 I CB -0.207 37.857 38.000 0.107 0.000 1.064 206 I HN 0.073 nan 8.210 nan 0.000 0.414 207 V N 1.210 121.134 119.914 0.017 0.000 2.295 207 V HA -0.323 3.816 4.120 0.033 0.000 0.246 207 V C 2.600 178.668 176.094 -0.043 0.000 1.049 207 V CA 2.040 64.334 62.300 -0.009 0.000 1.024 207 V CB -0.634 31.181 31.823 -0.013 0.000 0.648 207 V HN 0.399 nan 8.190 nan 0.000 0.447 208 K N 0.220 120.586 120.400 -0.057 0.000 2.044 208 K HA -0.271 4.069 4.320 0.033 0.000 0.210 208 K C 2.299 178.811 176.600 -0.147 0.000 1.049 208 K CA 2.047 58.273 56.287 -0.101 0.000 0.927 208 K CB -0.212 32.241 32.500 -0.079 0.000 0.713 208 K HN 0.381 nan 8.250 nan 0.000 0.443 209 K N -1.038 119.271 120.400 -0.152 0.000 2.228 209 K HA -0.132 4.208 4.320 0.033 0.000 0.202 209 K C 0.923 177.300 176.600 -0.372 0.000 1.051 209 K CA 1.175 57.293 56.287 -0.282 0.000 0.960 209 K CB 0.190 32.469 32.500 -0.367 0.000 0.743 209 K HN 0.349 nan 8.250 nan 0.000 0.458 210 H N -1.688 117.328 119.070 -0.090 0.000 3.360 210 H HA 0.256 4.829 4.556 0.028 0.000 0.262 210 H C -0.064 175.215 175.328 -0.080 0.000 1.149 210 H CA 0.039 56.041 56.048 -0.076 0.000 1.181 210 H CB 1.450 31.163 29.762 -0.082 0.000 1.564 210 H HN -0.009 nan 8.280 nan 0.000 0.565 211 S N 1.030 116.731 115.700 0.001 0.000 3.022 211 S HA 0.002 4.492 4.470 0.033 0.000 0.247 211 S C 1.348 175.904 174.600 -0.073 0.000 0.845 211 S CA -0.308 57.884 58.200 -0.012 0.000 1.104 211 S CB 0.594 63.791 63.200 -0.004 0.000 1.228 211 S HN 0.438 nan 8.310 nan 0.000 0.532 212 Q N -0.125 119.541 119.800 -0.224 0.000 2.425 212 Q HA 0.178 4.538 4.340 0.033 0.000 0.204 212 Q C -0.075 175.695 176.000 -0.384 0.000 0.933 212 Q CA 0.796 56.368 55.803 -0.384 0.000 0.939 212 Q CB -0.243 28.103 28.738 -0.654 0.000 1.044 212 Q HN 0.483 nan 8.270 nan 0.000 0.513 213 F N 0.840 120.796 119.950 0.009 0.000 2.698 213 F HA 0.369 4.908 4.527 0.021 0.000 0.304 213 F C 0.294 176.097 175.800 0.004 0.000 1.108 213 F CA -1.668 56.332 58.000 0.001 0.000 1.263 213 F CB 0.563 39.561 39.000 -0.003 0.000 1.013 213 F HN -0.055 nan 8.300 nan 0.000 0.532 214 I N 0.837 121.506 120.570 0.165 0.000 2.683 214 I HA 0.015 4.205 4.170 0.033 0.000 0.286 214 I C 1.563 177.741 176.117 0.102 0.000 1.175 214 I CA 0.364 61.747 61.300 0.139 0.000 1.429 214 I CB 0.299 38.375 38.000 0.126 0.000 1.371 214 I HN 0.252 nan 8.210 nan 0.000 0.569 215 G N 7.024 115.840 108.800 0.027 0.000 3.452 215 G HA2 0.146 4.126 3.960 0.033 0.000 0.258 215 G HA3 0.146 4.126 3.960 0.033 0.000 0.258 215 G C -0.430 174.139 174.900 -0.552 0.000 1.305 215 G CA 0.156 45.112 45.100 -0.241 0.000 1.514 215 G HN 0.527 nan 8.290 nan 0.000 0.593 216 Y N -1.121 119.210 120.300 0.052 0.000 2.474 216 Y HA 0.292 4.861 4.550 0.031 0.000 0.326 216 Y C -2.319 173.620 175.900 0.065 0.000 1.160 216 Y CA -2.210 55.923 58.100 0.056 0.000 1.056 216 Y CB 1.867 40.357 38.460 0.049 0.000 1.330 216 Y HN -0.033 nan 8.280 nan 0.000 0.447 217 P HA 0.231 nan 4.420 nan 0.000 0.267 217 P C -0.517 176.879 177.300 0.160 0.000 1.209 217 P CA 0.485 63.679 63.100 0.157 0.000 0.763 217 P CB 0.784 32.570 31.700 0.143 0.000 0.816 218 I N 3.045 123.682 120.570 0.112 0.000 2.330 218 I HA 0.173 4.362 4.170 0.033 0.000 0.289 218 I C 0.371 176.537 176.117 0.082 0.000 1.001 218 I CA -0.225 61.129 61.300 0.091 0.000 1.193 218 I CB 1.237 39.276 38.000 0.066 0.000 1.345 218 I HN 0.163 nan 8.210 nan 0.000 0.461 219 T N 7.132 121.749 114.554 0.106 0.000 2.767 219 T HA 0.336 4.706 4.350 0.033 0.000 0.284 219 T C -0.298 174.533 174.700 0.219 0.000 0.973 219 T CA -0.385 61.806 62.100 0.152 0.000 0.996 219 T CB 1.428 70.418 68.868 0.205 0.000 0.927 219 T HN 0.259 nan 8.240 nan 0.000 0.456 220 L N 5.318 126.644 121.223 0.172 0.000 2.302 220 L HA 0.473 4.832 4.340 0.033 0.000 0.285 220 L C -0.865 176.166 176.870 0.269 0.000 1.090 220 L CA -0.492 54.458 54.840 0.184 0.000 0.866 220 L CB -0.762 41.356 42.059 0.098 0.000 1.244 220 L HN 0.408 nan 8.230 nan 0.000 0.435 221 F N 4.393 124.339 119.950 -0.006 0.000 2.572 221 F HA 0.180 4.727 4.527 0.032 0.000 0.370 221 F C 0.817 176.617 175.800 0.001 0.000 1.103 221 F CA 0.029 58.024 58.000 -0.007 0.000 1.286 221 F CB 0.399 39.395 39.000 -0.006 0.000 1.105 221 F HN 0.409 nan 8.300 nan 0.000 0.583 222 V N 1.197 121.167 119.914 0.094 0.000 2.953 222 V HA 0.404 4.543 4.120 0.033 0.000 0.304 222 V C 0.087 176.227 176.094 0.077 0.000 1.073 222 V CA -1.047 61.294 62.300 0.067 0.000 1.064 222 V CB 1.036 32.870 31.823 0.019 0.000 1.047 222 V HN 0.711 nan 8.190 nan 0.000 0.478 223 E N 2.231 122.469 120.200 0.063 0.000 2.319 223 E HA 0.712 5.082 4.350 0.033 0.000 0.268 223 E C 0.056 176.677 176.600 0.034 0.000 1.050 223 E CA -0.134 56.299 56.400 0.055 0.000 0.878 223 E CB 1.484 31.213 29.700 0.048 0.000 1.066 223 E HN 1.067 nan 8.360 nan 0.000 0.406 224 K N 0.000 120.418 120.400 0.031 0.000 2.780 224 K HA 0.000 4.340 4.320 0.033 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543