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 3caz_1_A DATA FIRST_RESID 12 DATA SEQUENCE SSNXEVEHWX TSLKEVEKVL DSVEPKLTSS GTKWRVVAQH IKDICSDLNQ DATA SEQUENCE IFNKEDPRYE VVQAGASAAH DFDVRYLDIH KHGREIARLL EKIQKYRQEI DATA SEQUENCE EEIKKEYKET DKYRERYDHY KVKLDNLEKK NKDQERIERN QQKFKDAEAA DATA SEQUENCE YSSVCADLIQ KXETVWKKHV SIFAEAASAV WSTQLQYAKA LEAAANPIVP DATA SEQUENCE YLQQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.645 174.600 0.075 0.000 1.055 12 S CA 0.000 58.252 58.200 0.087 0.000 1.107 12 S CB 0.000 63.248 63.200 0.079 0.000 0.593 13 S N 1.170 116.916 115.700 0.077 0.000 2.851 13 S HA 0.715 5.186 4.470 0.002 0.000 0.317 13 S C -0.662 174.021 174.600 0.138 0.000 1.144 13 S CA -0.664 57.597 58.200 0.101 0.000 0.862 13 S CB 1.212 64.477 63.200 0.109 0.000 1.259 13 S HN 0.109 nan 8.310 nan 0.000 0.564 17 V N 2.104 122.120 119.914 0.171 0.000 2.307 17 V HA -0.191 3.930 4.120 0.002 0.000 0.245 17 V C 2.105 178.325 176.094 0.209 0.000 1.045 17 V CA 2.412 64.827 62.300 0.192 0.000 1.024 17 V CB -0.349 31.559 31.823 0.142 0.000 0.651 17 V HN 0.232 nan 8.190 nan 0.000 0.449 18 E N -0.681 119.625 120.200 0.176 0.000 2.110 18 E HA -0.280 4.072 4.350 0.002 0.000 0.193 18 E C 2.086 178.688 176.600 0.002 0.000 0.988 18 E CA 1.426 57.876 56.400 0.084 0.000 0.804 18 E CB -0.300 29.475 29.700 0.126 0.000 0.745 18 E HN 0.792 nan 8.360 nan 0.000 0.458 19 H N -0.134 118.897 119.070 -0.065 0.000 2.321 19 H HA -0.181 4.377 4.556 0.002 0.000 0.295 19 H C 0.290 175.413 175.328 -0.342 0.000 1.102 19 H CA 1.579 57.488 56.048 -0.231 0.000 1.266 19 H CB -0.126 29.445 29.762 -0.318 0.000 1.363 19 H HN 0.054 nan 8.280 nan 0.000 0.492 23 S N 1.202 116.720 115.700 -0.304 0.000 2.383 23 S HA 0.004 4.475 4.470 0.002 0.000 0.229 23 S C 1.860 176.553 174.600 0.156 0.000 1.030 23 S CA 1.393 59.448 58.200 -0.242 0.000 1.002 23 S CB -0.392 62.317 63.200 -0.818 0.000 0.829 23 S HN 0.354 nan 8.310 nan 0.000 0.467 24 L N 0.692 121.993 121.223 0.130 0.000 2.072 24 L HA -0.030 4.311 4.340 0.002 0.000 0.205 24 L C 2.564 179.452 176.870 0.030 0.000 1.079 24 L CA 1.078 56.007 54.840 0.148 0.000 0.752 24 L CB -0.455 41.669 42.059 0.109 0.000 0.906 24 L HN 0.172 nan 8.230 nan 0.000 0.436 25 K N 0.353 120.741 120.400 -0.021 0.000 2.077 25 K HA -0.279 4.042 4.320 0.002 0.000 0.213 25 K C 2.010 178.605 176.600 -0.008 0.000 1.051 25 K CA 2.048 58.315 56.287 -0.034 0.000 0.929 25 K CB -0.205 32.262 32.500 -0.055 0.000 0.715 25 K HN 0.393 nan 8.250 nan 0.000 0.451 26 E N 0.100 120.307 120.200 0.010 0.000 2.077 26 E HA -0.167 4.184 4.350 0.002 0.000 0.193 26 E C 2.024 178.651 176.600 0.046 0.000 0.989 26 E CA 1.166 57.585 56.400 0.032 0.000 0.800 26 E CB 0.017 29.746 29.700 0.048 0.000 0.746 26 E HN 0.051 nan 8.360 nan 0.000 0.452 27 V N 1.246 121.183 119.914 0.039 0.000 2.343 27 V HA -0.271 3.850 4.120 0.002 0.000 0.247 27 V C 2.283 178.409 176.094 0.052 0.000 1.051 27 V CA 1.924 64.234 62.300 0.017 0.000 1.036 27 V CB -0.396 31.370 31.823 -0.095 0.000 0.654 27 V HN 0.284 nan 8.190 nan 0.000 0.451 28 E N 0.134 120.326 120.200 -0.014 0.000 2.051 28 E HA -0.293 4.058 4.350 0.002 0.000 0.192 28 E C 2.335 178.941 176.600 0.010 0.000 0.991 28 E CA 1.598 57.980 56.400 -0.030 0.000 0.799 28 E CB -0.114 29.552 29.700 -0.056 0.000 0.748 28 E HN 0.508 nan 8.360 nan 0.000 0.449 29 K N 0.003 120.412 120.400 0.014 0.000 2.059 29 K HA -0.217 4.104 4.320 0.002 0.000 0.212 29 K C 2.013 178.628 176.600 0.024 0.000 1.050 29 K CA 1.804 58.101 56.287 0.016 0.000 0.927 29 K CB -0.078 32.431 32.500 0.015 0.000 0.714 29 K HN 0.043 nan 8.250 nan 0.000 0.447 30 V N 1.476 121.422 119.914 0.053 0.000 2.295 30 V HA -0.263 3.858 4.120 0.002 0.000 0.246 30 V C 2.301 178.416 176.094 0.035 0.000 1.049 30 V CA 1.661 63.986 62.300 0.042 0.000 1.024 30 V CB -0.420 31.475 31.823 0.121 0.000 0.648 30 V HN 0.327 nan 8.190 nan 0.000 0.447 31 L N 0.016 121.297 121.223 0.098 0.000 1.989 31 L HA -0.226 4.115 4.340 0.002 0.000 0.211 31 L C 2.440 179.333 176.870 0.039 0.000 1.071 31 L CA 1.900 56.795 54.840 0.092 0.000 0.749 31 L CB -0.932 41.185 42.059 0.097 0.000 0.890 31 L HN 0.351 nan 8.230 nan 0.000 0.431 32 D N -0.773 119.640 120.400 0.022 0.000 2.144 32 D HA -0.167 4.474 4.640 0.002 0.000 0.199 32 D C 2.367 178.670 176.300 0.004 0.000 0.984 32 D CA 1.225 55.231 54.000 0.010 0.000 0.834 32 D CB -0.099 40.704 40.800 0.005 0.000 0.955 32 D HN 0.089 nan 8.370 nan 0.000 0.465 33 S N -0.695 115.004 115.700 -0.002 0.000 2.387 33 S HA -0.057 4.414 4.470 0.002 0.000 0.226 33 S C 1.973 176.561 174.600 -0.019 0.000 1.026 33 S CA 0.449 58.642 58.200 -0.012 0.000 0.972 33 S CB 0.093 63.281 63.200 -0.020 0.000 0.814 33 S HN 0.036 nan 8.310 nan 0.000 0.477 34 V N 1.077 120.976 119.914 -0.025 0.000 2.599 34 V HA 0.032 4.153 4.120 0.002 0.000 0.245 34 V C 2.313 178.401 176.094 -0.009 0.000 1.046 34 V CA 0.997 63.278 62.300 -0.033 0.000 1.065 34 V CB -0.507 31.276 31.823 -0.066 0.000 0.703 34 V HN 0.448 nan 8.190 nan 0.000 0.464 35 E N 0.520 120.723 120.200 0.006 0.000 2.108 35 E HA -0.257 4.094 4.350 0.002 0.000 0.203 35 E C -0.358 176.250 176.600 0.013 0.000 1.022 35 E CA 2.295 58.705 56.400 0.016 0.000 0.823 35 E CB -0.794 28.920 29.700 0.023 0.000 0.744 35 E HN 0.509 nan 8.360 nan 0.000 0.456 36 P HA -0.087 nan 4.420 nan 0.000 0.220 36 P C 0.780 178.085 177.300 0.008 0.000 1.152 36 P CA 1.262 64.368 63.100 0.008 0.000 0.812 36 P CB 0.012 31.714 31.700 0.004 0.000 0.792 37 K N -0.202 120.198 120.400 0.000 0.000 2.026 37 K HA -0.063 4.258 4.320 0.002 0.000 0.208 37 K C 2.138 178.743 176.600 0.009 0.000 1.048 37 K CA 1.135 57.421 56.287 -0.003 0.000 0.929 37 K CB -0.898 31.592 32.500 -0.016 0.000 0.713 37 K HN 0.143 nan 8.250 nan 0.000 0.439 38 L N 0.681 121.910 121.223 0.010 0.000 2.013 38 L HA -0.228 4.113 4.340 0.002 0.000 0.212 38 L C 2.722 179.613 176.870 0.036 0.000 1.073 38 L CA 1.509 56.361 54.840 0.021 0.000 0.753 38 L CB -0.633 41.437 42.059 0.019 0.000 0.890 38 L HN 0.311 nan 8.230 nan 0.000 0.432 39 T N -1.535 113.038 114.554 0.032 0.000 3.007 39 T HA -0.096 4.255 4.350 0.002 0.000 0.270 39 T C 1.624 176.362 174.700 0.063 0.000 1.107 39 T CA 1.285 63.408 62.100 0.038 0.000 1.118 39 T CB -0.095 68.789 68.868 0.027 0.000 0.889 39 T HN 0.501 nan 8.240 nan 0.000 0.506 40 S N -0.053 115.684 115.700 0.061 0.000 2.568 40 S HA 0.152 4.623 4.470 0.002 0.000 0.232 40 S C 1.989 176.644 174.600 0.092 0.000 0.975 40 S CA 0.566 58.810 58.200 0.073 0.000 0.949 40 S CB -0.046 63.176 63.200 0.037 0.000 0.829 40 S HN 0.523 nan 8.310 nan 0.000 0.479 41 S N 2.214 117.981 115.700 0.112 0.000 2.365 41 S HA -0.062 4.409 4.470 0.002 0.000 0.225 41 S C 2.065 176.785 174.600 0.201 0.000 1.039 41 S CA 1.479 59.762 58.200 0.139 0.000 1.033 41 S CB -1.597 61.688 63.200 0.141 0.000 0.887 41 S HN 0.653 nan 8.310 nan 0.000 0.447 42 G N 0.560 109.522 108.800 0.271 0.000 2.498 42 G HA2 -0.051 3.910 3.960 0.002 0.000 0.219 42 G HA3 -0.051 3.910 3.960 0.002 0.000 0.219 42 G C 1.369 176.327 174.900 0.097 0.000 1.119 42 G CA 1.200 46.455 45.100 0.260 0.000 0.766 42 G HN 0.572 nan 8.290 nan 0.000 0.552 43 T N 1.167 115.770 114.554 0.082 0.000 2.684 43 T HA -0.090 4.261 4.350 0.002 0.000 0.267 43 T C 2.413 177.079 174.700 -0.058 0.000 1.036 43 T CA 1.283 63.385 62.100 0.004 0.000 1.148 43 T CB -0.100 68.777 68.868 0.014 0.000 0.863 43 T HN 0.259 nan 8.240 nan 0.000 0.436 44 K N 0.079 120.445 120.400 -0.058 0.000 2.097 44 K HA -0.104 4.217 4.320 0.002 0.000 0.206 44 K C 2.010 178.441 176.600 -0.282 0.000 1.049 44 K CA 1.143 57.326 56.287 -0.173 0.000 0.933 44 K CB -0.388 31.993 32.500 -0.198 0.000 0.717 44 K HN 0.496 nan 8.250 nan 0.000 0.442 45 W N 1.534 122.649 121.300 -0.308 0.000 2.476 45 W HA 0.076 4.737 4.660 0.002 0.000 0.281 45 W C 2.475 178.683 176.519 -0.519 0.000 1.230 45 W CA 0.370 57.474 57.345 -0.401 0.000 1.287 45 W CB -0.199 28.839 29.460 -0.704 0.000 1.108 45 W HN 0.072 nan 8.180 nan 0.000 0.567 46 R N 0.418 120.671 120.500 -0.412 0.000 2.105 46 R HA -0.176 4.165 4.340 0.002 0.000 0.239 46 R C 1.796 177.893 176.300 -0.338 0.000 1.135 46 R CA 1.857 57.561 56.100 -0.660 0.000 0.967 46 R CB -0.630 29.438 30.300 -0.387 0.000 0.861 46 R HN 0.066 nan 8.270 nan 0.000 0.442 47 V N 0.255 120.037 119.914 -0.221 0.000 2.252 47 V HA -0.275 3.846 4.120 0.002 0.000 0.249 47 V C 2.397 178.424 176.094 -0.112 0.000 1.056 47 V CA 1.943 64.149 62.300 -0.156 0.000 1.022 47 V CB -0.403 31.316 31.823 -0.174 0.000 0.641 47 V HN 0.194 nan 8.190 nan 0.000 0.445 48 V N 0.105 119.935 119.914 -0.140 0.000 2.343 48 V HA -0.239 3.882 4.120 0.002 0.000 0.247 48 V C 2.656 178.825 176.094 0.125 0.000 1.051 48 V CA 1.869 64.150 62.300 -0.031 0.000 1.036 48 V CB -1.275 30.483 31.823 -0.108 0.000 0.654 48 V HN 0.557 nan 8.190 nan 0.000 0.451 49 A N -0.086 122.770 122.820 0.060 0.000 1.842 49 A HA -0.352 3.970 4.320 0.002 0.000 0.217 49 A C 2.215 179.826 177.584 0.045 0.000 1.206 49 A CA 2.498 54.566 52.037 0.051 0.000 0.630 49 A CB -0.826 17.910 19.000 -0.440 0.000 0.839 49 A HN 0.509 nan 8.150 nan 0.000 0.447 50 Q N -1.060 118.708 119.800 -0.052 0.000 2.135 50 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 50 Q C 1.837 177.866 176.000 0.049 0.000 0.981 50 Q CA 2.528 58.326 55.803 -0.009 0.000 0.856 50 Q CB -0.554 28.162 28.738 -0.037 0.000 0.902 50 Q HN 0.860 nan 8.270 nan 0.000 0.425 51 H N -0.472 118.580 119.070 -0.030 0.000 2.290 51 H HA -0.099 4.458 4.556 0.002 0.000 0.298 51 H C 1.686 177.015 175.328 0.001 0.000 1.087 51 H CA 2.276 58.311 56.048 -0.022 0.000 1.291 51 H CB -0.294 29.444 29.762 -0.042 0.000 1.369 51 H HN 0.335 nan 8.280 nan 0.000 0.492 52 I N 0.413 120.982 120.570 -0.002 0.000 2.076 52 I HA -0.323 3.848 4.170 0.002 0.000 0.237 52 I C 2.629 178.719 176.117 -0.044 0.000 1.059 52 I CA 1.882 63.154 61.300 -0.046 0.000 1.317 52 I CB -0.454 37.579 38.000 0.055 0.000 1.037 52 I HN 0.259 nan 8.210 nan 0.000 0.398 53 K N 0.573 120.990 120.400 0.028 0.000 2.228 53 K HA -0.281 4.040 4.320 0.002 0.000 0.205 53 K C 1.513 178.110 176.600 -0.005 0.000 1.045 53 K CA 2.127 58.435 56.287 0.035 0.000 0.931 53 K CB -0.087 32.452 32.500 0.066 0.000 0.727 53 K HN 0.300 nan 8.250 nan 0.000 0.458 54 D N 0.211 120.584 120.400 -0.045 0.000 2.103 54 D HA -0.060 4.581 4.640 0.002 0.000 0.199 54 D C 1.845 178.095 176.300 -0.083 0.000 0.978 54 D CA 1.011 54.976 54.000 -0.058 0.000 0.829 54 D CB -0.031 40.733 40.800 -0.062 0.000 0.981 54 D HN 0.211 nan 8.370 nan 0.000 0.464 55 I N 0.168 120.644 120.570 -0.157 0.000 2.179 55 I HA -0.297 3.874 4.170 0.002 0.000 0.242 55 I C 2.465 178.546 176.117 -0.060 0.000 1.088 55 I CA 0.577 61.798 61.300 -0.131 0.000 1.357 55 I CB -0.190 37.692 38.000 -0.197 0.000 1.051 55 I HN 0.104 nan 8.210 nan 0.000 0.409 56 C N 0.675 119.946 119.300 -0.048 0.000 2.388 56 C HA -0.206 4.255 4.460 0.002 0.000 0.277 56 C C 3.340 178.331 174.990 0.003 0.000 1.210 56 C CA 1.882 60.890 59.018 -0.017 0.000 1.743 56 C CB -1.028 26.707 27.740 -0.009 0.000 2.047 56 C HN 0.671 nan 8.230 nan 0.000 0.458 57 S N 0.005 115.707 115.700 0.003 0.000 2.515 57 S HA -0.124 4.347 4.470 0.002 0.000 0.231 57 S C 1.162 175.776 174.600 0.023 0.000 0.987 57 S CA 1.577 59.785 58.200 0.015 0.000 0.936 57 S CB -0.439 62.768 63.200 0.012 0.000 0.766 57 S HN 0.563 nan 8.310 nan 0.000 0.528 58 D N 2.388 122.795 120.400 0.013 0.000 2.084 58 D HA 0.038 4.679 4.640 0.002 0.000 0.196 58 D C 1.776 178.103 176.300 0.046 0.000 0.985 58 D CA 1.110 55.121 54.000 0.018 0.000 0.826 58 D CB -0.378 40.422 40.800 -0.001 0.000 0.978 58 D HN 0.437 nan 8.370 nan 0.000 0.456 59 L N -0.093 121.163 121.223 0.056 0.000 2.465 59 L HA -0.005 4.336 4.340 0.002 0.000 0.224 59 L C 1.047 178.024 176.870 0.178 0.000 1.145 59 L CA 0.424 55.330 54.840 0.110 0.000 0.834 59 L CB -0.299 41.819 42.059 0.099 0.000 0.944 59 L HN -0.108 nan 8.230 nan 0.000 0.451 60 N N -0.303 118.472 118.700 0.125 0.000 2.453 60 N HA 0.090 4.831 4.740 0.002 0.000 0.270 60 N C 0.560 176.155 175.510 0.142 0.000 1.195 60 N CA 0.047 53.187 53.050 0.149 0.000 0.902 60 N CB 0.374 38.900 38.487 0.065 0.000 1.186 60 N HN 0.358 nan 8.380 nan 0.000 0.510 61 Q N -0.870 119.011 119.800 0.134 0.000 2.160 61 Q HA 0.284 4.625 4.340 0.002 0.000 0.166 61 Q C 1.321 177.367 176.000 0.077 0.000 0.592 61 Q CA -0.101 55.754 55.803 0.088 0.000 0.711 61 Q CB 0.118 28.889 28.738 0.055 0.000 1.157 61 Q HN 0.425 nan 8.270 nan 0.000 0.463 62 I N -0.919 119.687 120.570 0.061 0.000 3.334 62 I HA 0.065 4.236 4.170 0.002 0.000 0.282 62 I C 0.347 176.494 176.117 0.049 0.000 1.313 62 I CA 0.204 61.523 61.300 0.031 0.000 1.396 62 I CB -0.075 37.928 38.000 0.004 0.000 1.054 62 I HN 0.019 nan 8.210 nan 0.000 0.495 63 F N 3.879 123.765 119.950 -0.107 0.000 2.556 63 F HA 0.223 4.752 4.527 0.003 0.000 0.344 63 F C 0.806 176.327 175.800 -0.465 0.000 1.255 63 F CA -0.556 57.318 58.000 -0.210 0.000 1.091 63 F CB -0.617 38.327 39.000 -0.093 0.000 1.325 63 F HN 0.162 nan 8.300 nan 0.000 0.627 64 N N 3.547 122.195 118.700 -0.087 0.000 2.622 64 N HA 0.011 4.752 4.740 0.002 0.000 0.213 64 N C -0.047 175.257 175.510 -0.342 0.000 1.037 64 N CA 0.230 53.113 53.050 -0.279 0.000 0.999 64 N CB -0.082 38.344 38.487 -0.102 0.000 1.342 64 N HN 0.354 nan 8.380 nan 0.000 0.465 65 K N 2.460 122.794 120.400 -0.109 0.000 2.367 65 K HA -0.050 4.271 4.320 0.002 0.000 0.275 65 K C -0.008 176.585 176.600 -0.012 0.000 1.125 65 K CA 0.294 56.559 56.287 -0.037 0.000 1.133 65 K CB 0.059 32.566 32.500 0.012 0.000 0.875 65 K HN 0.213 nan 8.250 nan 0.000 0.467 66 E N 3.797 123.990 120.200 -0.012 0.000 1.939 66 E HA -0.060 4.291 4.350 0.002 0.000 0.259 66 E C -0.648 176.043 176.600 0.151 0.000 1.259 66 E CA -0.343 56.128 56.400 0.118 0.000 0.971 66 E CB 0.092 29.921 29.700 0.215 0.000 1.055 66 E HN 0.301 nan 8.360 nan 0.000 0.420 67 D N 4.438 124.971 120.400 0.222 0.000 2.358 67 D HA 0.022 4.663 4.640 0.002 0.000 0.244 67 D C -1.430 174.972 176.300 0.171 0.000 1.163 67 D CA -1.850 52.274 54.000 0.206 0.000 0.945 67 D CB 0.459 41.430 40.800 0.286 0.000 1.152 67 D HN 0.303 nan 8.370 nan 0.000 0.451 68 P HA -0.074 nan 4.420 nan 0.000 0.234 68 P C 0.685 178.072 177.300 0.145 0.000 1.162 68 P CA 0.841 64.013 63.100 0.119 0.000 0.759 68 P CB 0.360 32.119 31.700 0.100 0.000 0.813 69 R N -2.172 118.450 120.500 0.202 0.000 2.334 69 R HA 0.113 4.454 4.340 0.002 0.000 0.212 69 R C 1.957 178.405 176.300 0.248 0.000 0.897 69 R CA -0.129 56.123 56.100 0.254 0.000 1.056 69 R CB -0.249 30.236 30.300 0.309 0.000 1.046 69 R HN 0.210 nan 8.270 nan 0.000 0.513 70 Y N 1.441 121.651 120.300 -0.150 0.000 2.439 70 Y HA -0.132 4.419 4.550 0.002 0.000 0.292 70 Y C 1.489 177.128 175.900 -0.435 0.000 1.130 70 Y CA 1.024 58.652 58.100 -0.787 0.000 1.254 70 Y CB 0.412 38.436 38.460 -0.727 0.000 1.000 70 Y HN 0.117 nan 8.280 nan 0.000 0.554 71 E N -0.133 119.929 120.200 -0.230 0.000 2.012 71 E HA -0.241 4.110 4.350 0.002 0.000 0.197 71 E C 2.114 178.492 176.600 -0.370 0.000 1.007 71 E CA 2.012 58.253 56.400 -0.265 0.000 0.816 71 E CB -0.369 29.296 29.700 -0.058 0.000 0.762 71 E HN 0.285 nan 8.360 nan 0.000 0.451 72 V N 1.213 120.908 119.914 -0.364 0.000 2.370 72 V HA -0.268 3.853 4.120 0.002 0.000 0.252 72 V C 2.299 178.174 176.094 -0.365 0.000 1.068 72 V CA 1.565 63.521 62.300 -0.574 0.000 1.061 72 V CB -0.693 30.969 31.823 -0.269 0.000 0.656 72 V HN 0.122 nan 8.190 nan 0.000 0.455 73 V N -0.851 118.933 119.914 -0.217 0.000 2.379 73 V HA -0.221 3.900 4.120 0.002 0.000 0.243 73 V C 2.380 178.349 176.094 -0.208 0.000 1.035 73 V CA 1.997 64.216 62.300 -0.135 0.000 1.035 73 V CB -0.483 31.350 31.823 0.017 0.000 0.673 73 V HN 0.526 nan 8.190 nan 0.000 0.457 74 Q N 0.001 119.589 119.800 -0.354 0.000 2.119 74 Q HA -0.160 4.181 4.340 0.002 0.000 0.201 74 Q C 2.224 178.077 176.000 -0.244 0.000 0.972 74 Q CA 1.696 57.280 55.803 -0.365 0.000 0.847 74 Q CB -0.244 28.124 28.738 -0.615 0.000 0.903 74 Q HN 0.636 nan 8.270 nan 0.000 0.433 75 A N -0.066 122.594 122.820 -0.267 0.000 2.019 75 A HA -0.081 4.240 4.320 0.002 0.000 0.219 75 A C 2.079 179.582 177.584 -0.136 0.000 1.164 75 A CA 1.484 53.406 52.037 -0.192 0.000 0.644 75 A CB -0.779 18.059 19.000 -0.270 0.000 0.805 75 A HN 0.564 nan 8.150 nan 0.000 0.449 76 G N -0.928 107.777 108.800 -0.160 0.000 2.453 76 G HA2 0.169 4.130 3.960 0.002 0.000 0.215 76 G HA3 0.169 4.130 3.960 0.002 0.000 0.215 76 G C 1.656 176.531 174.900 -0.042 0.000 1.147 76 G CA 1.028 46.076 45.100 -0.087 0.000 0.802 76 G HN 0.683 nan 8.290 nan 0.000 0.535 77 A N 1.456 124.239 122.820 -0.060 0.000 1.898 77 A HA -0.001 4.320 4.320 0.002 0.000 0.216 77 A C 2.735 180.333 177.584 0.023 0.000 1.181 77 A CA 2.432 54.455 52.037 -0.024 0.000 0.620 77 A CB -0.763 18.203 19.000 -0.057 0.000 0.819 77 A HN 0.682 nan 8.150 nan 0.000 0.442 78 S N 0.288 115.991 115.700 0.004 0.000 2.368 78 S HA 0.021 4.492 4.470 0.002 0.000 0.224 78 S C 2.109 176.786 174.600 0.129 0.000 1.029 78 S CA 1.417 59.658 58.200 0.069 0.000 0.988 78 S CB -0.662 62.552 63.200 0.024 0.000 0.838 78 S HN 0.914 nan 8.310 nan 0.000 0.462 79 A N 1.774 124.637 122.820 0.072 0.000 1.972 79 A HA 0.350 4.671 4.320 0.002 0.000 0.219 79 A C 2.498 180.151 177.584 0.116 0.000 1.169 79 A CA 1.645 53.729 52.037 0.079 0.000 0.635 79 A CB -1.355 17.668 19.000 0.039 0.000 0.810 79 A HN 0.919 nan 8.150 nan 0.000 0.446 80 A N -0.771 122.118 122.820 0.114 0.000 1.929 80 A HA -0.078 4.244 4.320 0.002 0.000 0.216 80 A C 1.983 179.693 177.584 0.209 0.000 1.176 80 A CA 1.911 54.042 52.037 0.155 0.000 0.628 80 A CB -0.774 18.286 19.000 0.100 0.000 0.816 80 A HN 0.804 nan 8.150 nan 0.000 0.444 81 H N 0.159 119.285 119.070 0.094 0.000 2.299 81 H HA -0.145 4.412 4.556 0.001 0.000 0.302 81 H C 1.799 177.191 175.328 0.106 0.000 1.078 81 H CA 2.014 58.111 56.048 0.082 0.000 1.323 81 H CB -0.412 29.377 29.762 0.045 0.000 1.381 81 H HN 0.427 nan 8.280 nan 0.000 0.498 82 D N -0.574 119.776 120.400 -0.083 0.000 2.170 82 D HA -0.264 4.377 4.640 0.002 0.000 0.193 82 D C 2.035 178.348 176.300 0.021 0.000 1.004 82 D CA 1.550 55.504 54.000 -0.077 0.000 0.860 82 D CB -0.650 40.192 40.800 0.070 0.000 0.931 82 D HN 0.418 nan 8.370 nan 0.000 0.448 83 F N 0.842 120.772 119.950 -0.033 0.000 2.171 83 F HA -0.069 4.459 4.527 0.002 0.000 0.300 83 F C 1.917 177.754 175.800 0.063 0.000 1.090 83 F CA 1.610 59.630 58.000 0.033 0.000 1.293 83 F CB -0.725 38.312 39.000 0.063 0.000 1.013 83 F HN -0.066 nan 8.300 nan 0.000 0.486 84 D N -0.094 120.245 120.400 -0.101 0.000 2.097 84 D HA -0.156 4.485 4.640 0.002 0.000 0.195 84 D C 2.232 178.500 176.300 -0.055 0.000 0.989 84 D CA 1.686 55.611 54.000 -0.126 0.000 0.827 84 D CB -0.194 40.585 40.800 -0.036 0.000 0.966 84 D HN 0.177 nan 8.370 nan 0.000 0.456 85 V N 0.155 119.985 119.914 -0.140 0.000 2.407 85 V HA -0.181 3.940 4.120 0.002 0.000 0.248 85 V C 2.566 178.625 176.094 -0.059 0.000 1.055 85 V CA 1.452 63.693 62.300 -0.100 0.000 1.049 85 V CB -0.519 31.210 31.823 -0.157 0.000 0.662 85 V HN 0.058 nan 8.190 nan 0.000 0.455 86 R N -0.401 120.067 120.500 -0.053 0.000 2.083 86 R HA -0.202 4.139 4.340 0.002 0.000 0.237 86 R C 2.282 178.551 176.300 -0.053 0.000 1.137 86 R CA 2.178 58.264 56.100 -0.022 0.000 0.951 86 R CB -0.879 29.468 30.300 0.078 0.000 0.851 86 R HN 0.734 nan 8.270 nan 0.000 0.434 87 Y N 0.222 120.375 120.300 -0.245 0.000 2.163 87 Y HA -0.118 4.433 4.550 0.001 0.000 0.288 87 Y C 1.679 177.570 175.900 -0.016 0.000 1.136 87 Y CA 1.506 59.514 58.100 -0.154 0.000 1.147 87 Y CB -0.377 37.869 38.460 -0.357 0.000 0.987 87 Y HN -0.009 nan 8.280 nan 0.000 0.509 88 L N 0.437 121.446 121.223 -0.357 0.000 2.012 88 L HA -0.234 4.107 4.340 0.002 0.000 0.210 88 L C 2.382 179.102 176.870 -0.250 0.000 1.073 88 L CA 1.862 56.464 54.840 -0.396 0.000 0.748 88 L CB -0.778 41.211 42.059 -0.116 0.000 0.891 88 L HN 0.267 nan 8.230 nan 0.000 0.431 89 D N 0.445 120.775 120.400 -0.117 0.000 2.133 89 D HA -0.237 4.404 4.640 0.002 0.000 0.192 89 D C 2.105 178.383 176.300 -0.036 0.000 1.001 89 D CA 1.634 55.641 54.000 0.012 0.000 0.844 89 D CB -0.075 40.737 40.800 0.020 0.000 0.944 89 D HN 0.299 nan 8.370 nan 0.000 0.447 90 I N -0.584 119.891 120.570 -0.158 0.000 2.394 90 I HA -0.214 3.957 4.170 0.002 0.000 0.251 90 I C 2.473 178.461 176.117 -0.216 0.000 1.136 90 I CA 0.929 62.077 61.300 -0.253 0.000 1.425 90 I CB -0.380 37.313 38.000 -0.513 0.000 1.079 90 I HN 0.258 nan 8.210 nan 0.000 0.425 91 H N 1.675 120.536 119.070 -0.349 0.000 2.284 91 H HA -0.084 4.473 4.556 0.001 0.000 0.304 91 H C 1.966 177.131 175.328 -0.272 0.000 1.069 91 H CA 1.346 57.217 56.048 -0.295 0.000 1.327 91 H CB 0.281 29.738 29.762 -0.508 0.000 1.387 91 H HN 0.165 nan 8.280 nan 0.000 0.498 92 K N -0.415 119.776 120.400 -0.348 0.000 2.362 92 K HA -0.099 4.222 4.320 0.002 0.000 0.200 92 K C 0.704 176.916 176.600 -0.647 0.000 1.046 92 K CA 0.822 56.790 56.287 -0.532 0.000 0.952 92 K CB 0.193 32.309 32.500 -0.640 0.000 0.753 92 K HN 0.512 nan 8.250 nan 0.000 0.466 93 H N -1.868 117.116 119.070 -0.143 0.000 3.233 93 H HA 0.125 4.681 4.556 0.001 0.000 0.263 93 H C 0.558 175.811 175.328 -0.126 0.000 1.168 93 H CA -0.097 55.879 56.048 -0.119 0.000 1.159 93 H CB 0.599 30.300 29.762 -0.102 0.000 1.593 93 H HN 0.026 nan 8.280 nan 0.000 0.580 94 G N 1.826 110.575 108.800 -0.085 0.000 2.588 94 G HA2 0.070 4.031 3.960 0.002 0.000 0.297 94 G HA3 0.070 4.031 3.960 0.002 0.000 0.297 94 G C 0.835 175.688 174.900 -0.078 0.000 0.874 94 G CA -0.412 44.629 45.100 -0.099 0.000 1.607 94 G HN 0.319 nan 8.290 nan 0.000 0.486 95 R N 1.648 122.119 120.500 -0.048 0.000 2.115 95 R HA -0.037 4.304 4.340 0.002 0.000 0.226 95 R C 1.973 178.254 176.300 -0.031 0.000 1.100 95 R CA 1.149 57.227 56.100 -0.037 0.000 0.980 95 R CB 0.049 30.335 30.300 -0.024 0.000 0.875 95 R HN 0.487 nan 8.270 nan 0.000 0.445 96 E N 1.449 121.631 120.200 -0.030 0.000 2.086 96 E HA -0.239 4.112 4.350 0.002 0.000 0.200 96 E C 1.917 178.513 176.600 -0.006 0.000 1.012 96 E CA 1.897 58.288 56.400 -0.015 0.000 0.812 96 E CB -0.534 29.158 29.700 -0.013 0.000 0.743 96 E HN 0.480 nan 8.360 nan 0.000 0.453 97 I N -0.719 119.845 120.570 -0.010 0.000 2.163 97 I HA -0.087 4.084 4.170 0.002 0.000 0.240 97 I C 2.376 178.490 176.117 -0.005 0.000 1.081 97 I CA 1.543 62.843 61.300 0.001 0.000 1.353 97 I CB -1.016 36.988 38.000 0.006 0.000 1.054 97 I HN 0.034 nan 8.210 nan 0.000 0.407 98 A N 1.095 123.901 122.820 -0.023 0.000 1.892 98 A HA -0.248 4.073 4.320 0.002 0.000 0.218 98 A C 2.553 180.132 177.584 -0.008 0.000 1.188 98 A CA 2.250 54.273 52.037 -0.023 0.000 0.631 98 A CB -0.888 18.087 19.000 -0.042 0.000 0.822 98 A HN 0.470 nan 8.150 nan 0.000 0.447 99 R N -1.384 119.112 120.500 -0.008 0.000 2.091 99 R HA -0.159 4.182 4.340 0.002 0.000 0.238 99 R C 2.174 178.480 176.300 0.010 0.000 1.136 99 R CA 1.640 57.740 56.100 -0.000 0.000 0.959 99 R CB -0.579 29.719 30.300 -0.004 0.000 0.856 99 R HN 0.542 nan 8.270 nan 0.000 0.437 100 L N 1.105 122.337 121.223 0.015 0.000 2.093 100 L HA -0.125 4.216 4.340 0.002 0.000 0.208 100 L C 1.975 178.869 176.870 0.040 0.000 1.085 100 L CA 1.439 56.296 54.840 0.029 0.000 0.755 100 L CB -0.261 41.817 42.059 0.033 0.000 0.904 100 L HN 0.114 nan 8.230 nan 0.000 0.435 101 L N -0.435 120.806 121.223 0.031 0.000 1.955 101 L HA -0.273 4.068 4.340 0.002 0.000 0.213 101 L C 2.590 179.483 176.870 0.040 0.000 1.072 101 L CA 1.950 56.810 54.840 0.034 0.000 0.755 101 L CB -0.709 41.362 42.059 0.020 0.000 0.888 101 L HN 0.345 nan 8.230 nan 0.000 0.432 102 E N 0.172 120.389 120.200 0.028 0.000 2.169 102 E HA -0.299 4.052 4.350 0.002 0.000 0.202 102 E C 2.125 178.751 176.600 0.044 0.000 1.016 102 E CA 1.680 58.097 56.400 0.029 0.000 0.817 102 E CB 0.091 29.801 29.700 0.017 0.000 0.736 102 E HN 0.349 nan 8.360 nan 0.000 0.462 103 K N -0.315 120.113 120.400 0.047 0.000 2.097 103 K HA -0.094 4.227 4.320 0.002 0.000 0.205 103 K C 2.134 178.802 176.600 0.113 0.000 1.050 103 K CA 1.142 57.464 56.287 0.059 0.000 0.938 103 K CB -0.023 32.497 32.500 0.034 0.000 0.718 103 K HN 0.223 nan 8.250 nan 0.000 0.442 104 I N 1.393 122.035 120.570 0.120 0.000 2.286 104 I HA -0.255 3.916 4.170 0.002 0.000 0.245 104 I C 2.386 178.583 176.117 0.133 0.000 1.104 104 I CA 0.899 62.301 61.300 0.171 0.000 1.397 104 I CB -0.175 37.907 38.000 0.138 0.000 1.072 104 I HN 0.118 nan 8.210 nan 0.000 0.417 105 Q N 1.121 120.972 119.800 0.084 0.000 2.077 105 Q HA -0.261 4.080 4.340 0.002 0.000 0.206 105 Q C 2.176 178.213 176.000 0.063 0.000 0.989 105 Q CA 1.728 57.565 55.803 0.057 0.000 0.853 105 Q CB -0.542 28.220 28.738 0.041 0.000 0.907 105 Q HN 0.504 nan 8.270 nan 0.000 0.418 106 K N -0.289 120.160 120.400 0.082 0.000 2.057 106 K HA -0.140 4.181 4.320 0.002 0.000 0.206 106 K C 2.063 178.744 176.600 0.135 0.000 1.050 106 K CA 0.983 57.322 56.287 0.087 0.000 0.935 106 K CB -0.210 32.336 32.500 0.077 0.000 0.715 106 K HN 0.111 nan 8.250 nan 0.000 0.439 107 Y N 1.836 122.148 120.300 0.020 0.000 2.373 107 Y HA -0.107 4.444 4.550 0.002 0.000 0.293 107 Y C 2.211 178.127 175.900 0.028 0.000 1.129 107 Y CA 1.112 59.225 58.100 0.022 0.000 1.226 107 Y CB -0.128 38.346 38.460 0.023 0.000 1.000 107 Y HN -0.066 nan 8.280 nan 0.000 0.549 108 R N -0.009 120.448 120.500 -0.072 0.000 2.064 108 R HA -0.234 4.107 4.340 0.002 0.000 0.228 108 R C 2.337 178.581 176.300 -0.093 0.000 1.144 108 R CA 1.816 57.832 56.100 -0.141 0.000 0.932 108 R CB -0.511 29.760 30.300 -0.048 0.000 0.833 108 R HN 0.294 nan 8.270 nan 0.000 0.429 109 Q N 1.186 120.971 119.800 -0.024 0.000 2.082 109 Q HA -0.256 4.085 4.340 0.002 0.000 0.211 109 Q C 1.708 177.703 176.000 -0.007 0.000 1.002 109 Q CA 2.544 58.344 55.803 -0.005 0.000 0.868 109 Q CB -0.363 28.385 28.738 0.017 0.000 0.931 109 Q HN 0.493 nan 8.270 nan 0.000 0.414 110 E N -0.547 119.658 120.200 0.007 0.000 2.169 110 E HA -0.215 4.136 4.350 0.002 0.000 0.202 110 E C 1.920 178.516 176.600 -0.006 0.000 1.016 110 E CA 1.626 58.042 56.400 0.027 0.000 0.817 110 E CB -0.400 29.361 29.700 0.102 0.000 0.736 110 E HN 0.768 nan 8.360 nan 0.000 0.462 111 I N -2.005 118.523 120.570 -0.070 0.000 3.462 111 I HA 0.012 4.183 4.170 0.002 0.000 0.290 111 I C 1.558 177.652 176.117 -0.037 0.000 1.236 111 I CA 0.419 61.678 61.300 -0.069 0.000 1.418 111 I CB 0.138 38.049 38.000 -0.149 0.000 1.102 111 I HN -0.166 nan 8.210 nan 0.000 0.441 112 E N 1.942 122.122 120.200 -0.033 0.000 2.150 112 E HA -0.192 4.159 4.350 0.002 0.000 0.193 112 E C 1.798 178.406 176.600 0.013 0.000 0.985 112 E CA 1.202 57.598 56.400 -0.007 0.000 0.814 112 E CB -0.091 29.606 29.700 -0.006 0.000 0.752 112 E HN 0.689 nan 8.360 nan 0.000 0.466 113 E N 0.272 120.480 120.200 0.012 0.000 2.208 113 E HA -0.078 4.273 4.350 0.002 0.000 0.193 113 E C 2.012 178.631 176.600 0.032 0.000 0.988 113 E CA 0.623 57.036 56.400 0.023 0.000 0.828 113 E CB -0.006 29.706 29.700 0.021 0.000 0.763 113 E HN 0.344 nan 8.360 nan 0.000 0.478 114 I N -2.333 118.255 120.570 0.031 0.000 3.956 114 I HA 0.160 4.331 4.170 0.002 0.000 0.333 114 I C 1.767 177.928 176.117 0.072 0.000 1.302 114 I CA 0.065 61.392 61.300 0.045 0.000 1.122 114 I CB 0.316 38.336 38.000 0.034 0.000 1.013 114 I HN -0.179 nan 8.210 nan 0.000 0.405 115 K N 1.735 122.174 120.400 0.065 0.000 2.155 115 K HA -0.027 4.294 4.320 0.002 0.000 0.203 115 K C 1.921 178.618 176.600 0.161 0.000 1.052 115 K CA 1.155 57.505 56.287 0.106 0.000 0.948 115 K CB 0.171 32.709 32.500 0.062 0.000 0.728 115 K HN 0.333 nan 8.250 nan 0.000 0.448 116 K N 0.477 120.938 120.400 0.101 0.000 2.031 116 K HA -0.097 4.224 4.320 0.002 0.000 0.205 116 K C 1.866 178.515 176.600 0.082 0.000 1.049 116 K CA 1.440 57.776 56.287 0.081 0.000 0.939 116 K CB 0.053 32.585 32.500 0.053 0.000 0.717 116 K HN 0.181 nan 8.250 nan 0.000 0.438 117 E N 0.089 120.337 120.200 0.080 0.000 2.118 117 E HA -0.257 4.094 4.350 0.002 0.000 0.195 117 E C 1.881 178.535 176.600 0.090 0.000 0.992 117 E CA 1.309 57.746 56.400 0.062 0.000 0.804 117 E CB -0.251 29.475 29.700 0.044 0.000 0.741 117 E HN 0.328 nan 8.360 nan 0.000 0.458 118 Y N 2.071 122.376 120.300 0.009 0.000 2.207 118 Y HA -0.225 4.326 4.550 0.002 0.000 0.287 118 Y C 1.878 177.801 175.900 0.039 0.000 1.156 118 Y CA 1.554 59.666 58.100 0.020 0.000 1.182 118 Y CB 0.042 38.518 38.460 0.026 0.000 0.979 118 Y HN -0.155 nan 8.280 nan 0.000 0.521 119 K N -0.233 120.129 120.400 -0.063 0.000 2.062 119 K HA -0.165 4.156 4.320 0.002 0.000 0.205 119 K C 1.951 178.510 176.600 -0.069 0.000 1.051 119 K CA 1.550 57.761 56.287 -0.127 0.000 0.941 119 K CB -0.161 32.331 32.500 -0.015 0.000 0.719 119 K HN 0.225 nan 8.250 nan 0.000 0.440 120 E N 0.318 120.517 120.200 -0.002 0.000 2.160 120 E HA -0.149 4.202 4.350 0.002 0.000 0.195 120 E C 1.808 178.463 176.600 0.092 0.000 0.991 120 E CA 1.364 57.796 56.400 0.054 0.000 0.810 120 E CB -0.148 29.592 29.700 0.066 0.000 0.742 120 E HN 0.182 nan 8.360 nan 0.000 0.466 121 T N 0.383 114.944 114.554 0.013 0.000 2.699 121 T HA -0.229 4.122 4.350 0.002 0.000 0.268 121 T C 1.473 176.271 174.700 0.163 0.000 1.036 121 T CA 1.680 63.808 62.100 0.046 0.000 1.147 121 T CB -0.401 68.447 68.868 -0.033 0.000 0.862 121 T HN 0.219 nan 8.240 nan 0.000 0.446 122 D N 0.505 120.924 120.400 0.031 0.000 2.178 122 D HA -0.063 4.578 4.640 0.002 0.000 0.201 122 D C 2.092 178.430 176.300 0.062 0.000 0.980 122 D CA 1.046 55.061 54.000 0.025 0.000 0.842 122 D CB -0.039 40.728 40.800 -0.055 0.000 0.948 122 D HN 0.357 nan 8.370 nan 0.000 0.472 123 K N -0.884 119.576 120.400 0.099 0.000 2.032 123 K HA -0.195 4.126 4.320 0.002 0.000 0.209 123 K C 2.149 178.798 176.600 0.083 0.000 1.048 123 K CA 1.266 57.600 56.287 0.079 0.000 0.927 123 K CB -0.369 32.181 32.500 0.083 0.000 0.712 123 K HN 0.248 nan 8.250 nan 0.000 0.441 124 Y N 1.022 121.350 120.300 0.046 0.000 2.274 124 Y HA -0.179 4.372 4.550 0.002 0.000 0.290 124 Y C 2.521 178.381 175.900 -0.068 0.000 1.145 124 Y CA 1.174 59.321 58.100 0.078 0.000 1.203 124 Y CB -0.130 38.469 38.460 0.231 0.000 0.984 124 Y HN 0.035 nan 8.280 nan 0.000 0.533 125 R N 0.999 121.460 120.500 -0.066 0.000 2.092 125 R HA -0.152 4.189 4.340 0.002 0.000 0.231 125 R C 1.954 178.184 176.300 -0.117 0.000 1.119 125 R CA 1.365 57.187 56.100 -0.463 0.000 0.970 125 R CB -0.395 29.663 30.300 -0.402 0.000 0.864 125 R HN 0.304 nan 8.270 nan 0.000 0.440 126 E N 1.218 121.405 120.200 -0.021 0.000 2.058 126 E HA -0.205 4.146 4.350 0.002 0.000 0.194 126 E C 2.032 178.689 176.600 0.095 0.000 0.997 126 E CA 1.358 57.777 56.400 0.031 0.000 0.801 126 E CB -0.060 29.647 29.700 0.012 0.000 0.746 126 E HN 0.313 nan 8.360 nan 0.000 0.450 127 R N -0.794 119.753 120.500 0.079 0.000 2.080 127 R HA -0.191 4.150 4.340 0.002 0.000 0.236 127 R C 2.477 178.931 176.300 0.256 0.000 1.137 127 R CA 1.807 58.013 56.100 0.176 0.000 0.943 127 R CB -0.720 29.593 30.300 0.021 0.000 0.846 127 R HN 0.256 nan 8.270 nan 0.000 0.431 128 Y N 1.920 122.207 120.300 -0.022 0.000 2.069 128 Y HA -0.334 4.217 4.550 0.002 0.000 0.278 128 Y C 1.700 177.671 175.900 0.119 0.000 1.175 128 Y CA 2.085 60.150 58.100 -0.058 0.000 1.134 128 Y CB -0.186 38.120 38.460 -0.256 0.000 0.965 128 Y HN 0.082 nan 8.280 nan 0.000 0.498 129 D N -1.776 118.739 120.400 0.192 0.000 2.224 129 D HA -0.135 4.506 4.640 0.002 0.000 0.205 129 D C 1.902 178.268 176.300 0.111 0.000 0.965 129 D CA 1.536 55.614 54.000 0.130 0.000 0.852 129 D CB -0.447 40.436 40.800 0.138 0.000 0.947 129 D HN 0.570 nan 8.370 nan 0.000 0.494 130 H N -0.606 118.511 119.070 0.079 0.000 2.326 130 H HA -0.124 4.433 4.556 0.002 0.000 0.301 130 H C 1.497 176.811 175.328 -0.024 0.000 1.081 130 H CA 1.653 57.715 56.048 0.022 0.000 1.334 130 H CB -0.227 29.555 29.762 0.033 0.000 1.385 130 H HN 0.104 nan 8.280 nan 0.000 0.504 131 Y N 0.295 120.595 120.300 -0.002 0.000 2.395 131 Y HA -0.033 4.518 4.550 0.002 0.000 0.293 131 Y C 2.501 178.411 175.900 0.017 0.000 1.123 131 Y CA 0.764 58.868 58.100 0.006 0.000 1.227 131 Y CB 0.024 38.576 38.460 0.153 0.000 1.012 131 Y HN 0.105 nan 8.280 nan 0.000 0.552 132 K N 0.388 120.878 120.400 0.150 0.000 2.026 132 K HA -0.128 4.193 4.320 0.002 0.000 0.208 132 K C 2.037 178.537 176.600 -0.168 0.000 1.048 132 K CA 1.276 57.507 56.287 -0.093 0.000 0.929 132 K CB -0.646 31.805 32.500 -0.083 0.000 0.713 132 K HN 0.186 nan 8.250 nan 0.000 0.439 133 V N 1.792 121.623 119.914 -0.138 0.000 2.295 133 V HA -0.242 3.879 4.120 0.002 0.000 0.246 133 V C 2.488 178.460 176.094 -0.202 0.000 1.049 133 V CA 1.773 63.978 62.300 -0.157 0.000 1.024 133 V CB -0.317 31.420 31.823 -0.143 0.000 0.648 133 V HN 0.343 nan 8.190 nan 0.000 0.447 134 K N -0.483 119.745 120.400 -0.286 0.000 2.026 134 K HA -0.109 4.212 4.320 0.002 0.000 0.208 134 K C 2.190 178.676 176.600 -0.190 0.000 1.048 134 K CA 1.324 57.443 56.287 -0.280 0.000 0.929 134 K CB -0.374 31.875 32.500 -0.417 0.000 0.713 134 K HN 0.334 nan 8.250 nan 0.000 0.439 135 L N 1.210 122.325 121.223 -0.180 0.000 2.043 135 L HA -0.281 4.060 4.340 0.002 0.000 0.212 135 L C 1.760 178.536 176.870 -0.157 0.000 1.075 135 L CA 1.487 56.227 54.840 -0.168 0.000 0.752 135 L CB -0.424 41.485 42.059 -0.251 0.000 0.891 135 L HN 0.210 nan 8.230 nan 0.000 0.432 136 D N -0.462 119.838 120.400 -0.166 0.000 2.084 136 D HA -0.177 4.464 4.640 0.002 0.000 0.194 136 D C 1.966 178.205 176.300 -0.102 0.000 0.990 136 D CA 1.124 55.047 54.000 -0.128 0.000 0.826 136 D CB -0.153 40.576 40.800 -0.119 0.000 0.971 136 D HN 0.259 nan 8.370 nan 0.000 0.453 137 N N 0.119 118.755 118.700 -0.107 0.000 2.120 137 N HA -0.086 4.655 4.740 0.002 0.000 0.188 137 N C 1.974 177.438 175.510 -0.078 0.000 1.024 137 N CA 0.596 53.593 53.050 -0.088 0.000 0.852 137 N CB -0.296 38.133 38.487 -0.097 0.000 1.003 137 N HN 0.249 nan 8.380 nan 0.000 0.424 138 L N 1.187 122.358 121.223 -0.086 0.000 2.109 138 L HA -0.058 4.283 4.340 0.002 0.000 0.207 138 L C 2.126 178.961 176.870 -0.058 0.000 1.086 138 L CA 0.989 55.788 54.840 -0.069 0.000 0.760 138 L CB -0.251 41.766 42.059 -0.070 0.000 0.910 138 L HN 0.146 nan 8.230 nan 0.000 0.437 139 E N -0.074 120.086 120.200 -0.067 0.000 2.107 139 E HA -0.214 4.138 4.350 0.002 0.000 0.191 139 E C 2.085 178.655 176.600 -0.050 0.000 0.982 139 E CA 0.623 56.988 56.400 -0.058 0.000 0.809 139 E CB 0.091 29.750 29.700 -0.069 0.000 0.756 139 E HN 0.283 nan 8.360 nan 0.000 0.459 140 K N 1.659 122.026 120.400 -0.054 0.000 2.026 140 K HA -0.203 4.118 4.320 0.002 0.000 0.208 140 K C 1.923 178.500 176.600 -0.037 0.000 1.048 140 K CA 1.361 57.622 56.287 -0.045 0.000 0.929 140 K CB 0.049 32.520 32.500 -0.047 0.000 0.713 140 K HN -0.089 nan 8.250 nan 0.000 0.439 141 K N 0.583 120.960 120.400 -0.039 0.000 2.103 141 K HA -0.162 4.159 4.320 0.002 0.000 0.207 141 K C 0.559 177.143 176.600 -0.028 0.000 1.048 141 K CA 0.938 57.205 56.287 -0.033 0.000 0.930 141 K CB -0.222 32.257 32.500 -0.035 0.000 0.716 141 K HN 0.241 nan 8.250 nan 0.000 0.444 142 N N 0.445 119.127 118.700 -0.030 0.000 2.669 142 N HA -0.222 4.519 4.740 0.002 0.000 0.266 142 N C -0.443 175.055 175.510 -0.020 0.000 1.024 142 N CA 0.939 53.974 53.050 -0.025 0.000 0.766 142 N CB -0.599 37.875 38.487 -0.023 0.000 0.898 142 N HN 0.321 nan 8.380 nan 0.000 0.548 143 K N -0.546 119.842 120.400 -0.020 0.000 2.638 143 K HA 0.129 4.450 4.320 0.002 0.000 0.207 143 K C -0.453 176.139 176.600 -0.014 0.000 1.429 143 K CA -0.258 56.019 56.287 -0.016 0.000 0.957 143 K CB 0.193 32.683 32.500 -0.017 0.000 1.733 143 K HN 0.136 nan 8.250 nan 0.000 0.474 144 D N 1.859 122.250 120.400 -0.015 0.000 2.453 144 D HA 0.019 4.660 4.640 0.002 0.000 0.223 144 D C 0.612 176.906 176.300 -0.010 0.000 1.183 144 D CA 0.275 54.268 54.000 -0.011 0.000 0.933 144 D CB 1.430 42.223 40.800 -0.011 0.000 1.038 144 D HN 0.033 nan 8.370 nan 0.000 0.513 145 Q N 2.456 122.252 119.800 -0.008 0.000 2.119 145 Q HA -0.161 4.180 4.340 0.002 0.000 0.201 145 Q C 1.445 177.444 176.000 -0.002 0.000 0.972 145 Q CA 1.499 57.299 55.803 -0.006 0.000 0.847 145 Q CB 0.148 28.883 28.738 -0.005 0.000 0.903 145 Q HN 0.407 nan 8.270 nan 0.000 0.433 146 E N -0.217 119.984 120.200 0.001 0.000 2.106 146 E HA -0.120 4.231 4.350 0.002 0.000 0.192 146 E C 1.885 178.491 176.600 0.010 0.000 0.984 146 E CA 1.066 57.470 56.400 0.006 0.000 0.806 146 E CB -0.103 29.601 29.700 0.006 0.000 0.750 146 E HN 0.331 nan 8.360 nan 0.000 0.458 147 R N 0.311 120.815 120.500 0.006 0.000 2.075 147 R HA -0.088 4.253 4.340 0.002 0.000 0.232 147 R C 2.506 178.812 176.300 0.010 0.000 1.126 147 R CA 1.620 57.725 56.100 0.008 0.000 0.963 147 R CB -0.476 29.823 30.300 -0.002 0.000 0.858 147 R HN 0.438 nan 8.270 nan 0.000 0.435 148 I N -1.751 118.818 120.570 -0.001 0.000 2.546 148 I HA -0.089 4.082 4.170 0.002 0.000 0.255 148 I C 2.016 178.137 176.117 0.008 0.000 1.163 148 I CA 1.471 62.767 61.300 -0.006 0.000 1.457 148 I CB -0.351 37.636 38.000 -0.022 0.000 1.092 148 I HN 0.208 nan 8.210 nan 0.000 0.434 149 E N 1.664 121.871 120.200 0.012 0.000 2.106 149 E HA -0.198 4.153 4.350 0.002 0.000 0.192 149 E C 2.351 178.973 176.600 0.037 0.000 0.984 149 E CA 0.898 57.310 56.400 0.020 0.000 0.806 149 E CB 0.054 29.763 29.700 0.016 0.000 0.750 149 E HN 0.531 nan 8.360 nan 0.000 0.458 150 R N 0.207 120.731 120.500 0.041 0.000 2.092 150 R HA -0.046 4.295 4.340 0.002 0.000 0.231 150 R C 2.200 178.556 176.300 0.094 0.000 1.119 150 R CA 1.444 57.580 56.100 0.059 0.000 0.970 150 R CB -0.198 30.135 30.300 0.055 0.000 0.864 150 R HN 0.266 nan 8.270 nan 0.000 0.440 151 N N 0.552 119.313 118.700 0.102 0.000 2.207 151 N HA -0.134 4.607 4.740 0.002 0.000 0.182 151 N C 1.731 177.341 175.510 0.168 0.000 1.020 151 N CA 0.729 53.882 53.050 0.171 0.000 0.858 151 N CB -0.002 38.555 38.487 0.117 0.000 0.991 151 N HN 0.295 nan 8.380 nan 0.000 0.427 152 Q N 0.814 120.669 119.800 0.091 0.000 2.197 152 Q HA -0.276 4.065 4.340 0.002 0.000 0.211 152 Q C 2.013 178.095 176.000 0.136 0.000 0.993 152 Q CA 1.761 57.614 55.803 0.083 0.000 0.883 152 Q CB -0.036 28.725 28.738 0.039 0.000 0.916 152 Q HN 0.293 nan 8.270 nan 0.000 0.418 153 Q N 0.635 120.499 119.800 0.106 0.000 2.062 153 Q HA -0.083 4.258 4.340 0.002 0.000 0.196 153 Q C 1.445 177.490 176.000 0.075 0.000 0.967 153 Q CA 1.514 57.367 55.803 0.085 0.000 0.832 153 Q CB 0.168 28.939 28.738 0.056 0.000 0.899 153 Q HN 0.132 nan 8.270 nan 0.000 0.442 154 K N -0.632 119.817 120.400 0.081 0.000 2.217 154 K HA -0.079 4.242 4.320 0.002 0.000 0.202 154 K C 1.882 178.384 176.600 -0.164 0.000 1.051 154 K CA 0.924 57.184 56.287 -0.046 0.000 0.952 154 K CB -0.190 32.319 32.500 0.015 0.000 0.736 154 K HN 0.241 nan 8.250 nan 0.000 0.453 155 F N 2.275 122.186 119.950 -0.066 0.000 2.113 155 F HA -0.132 4.397 4.527 0.002 0.000 0.297 155 F C 1.991 177.770 175.800 -0.035 0.000 1.103 155 F CA 1.399 59.365 58.000 -0.056 0.000 1.248 155 F CB 0.050 39.053 39.000 0.006 0.000 0.999 155 F HN -0.226 nan 8.300 nan 0.000 0.475 156 K N 0.224 120.681 120.400 0.095 0.000 2.211 156 K HA -0.184 4.137 4.320 0.002 0.000 0.204 156 K C 1.594 178.144 176.600 -0.082 0.000 1.047 156 K CA 1.564 57.852 56.287 0.001 0.000 0.935 156 K CB -0.323 32.250 32.500 0.122 0.000 0.728 156 K HN 0.362 nan 8.250 nan 0.000 0.452 157 D N 0.359 120.703 120.400 -0.093 0.000 2.097 157 D HA -0.114 4.527 4.640 0.002 0.000 0.197 157 D C 1.789 178.019 176.300 -0.117 0.000 0.984 157 D CA 1.188 55.130 54.000 -0.096 0.000 0.826 157 D CB -0.163 40.569 40.800 -0.112 0.000 0.973 157 D HN 0.159 nan 8.370 nan 0.000 0.460 158 A N 1.016 123.708 122.820 -0.214 0.000 1.902 158 A HA -0.239 4.082 4.320 0.002 0.000 0.217 158 A C 2.109 179.693 177.584 0.001 0.000 1.181 158 A CA 1.969 53.919 52.037 -0.144 0.000 0.623 158 A CB -0.637 18.227 19.000 -0.225 0.000 0.818 158 A HN 0.301 nan 8.150 nan 0.000 0.443 159 E N -0.112 120.025 120.200 -0.106 0.000 2.012 159 E HA -0.172 4.179 4.350 0.002 0.000 0.197 159 E C 2.176 178.805 176.600 0.048 0.000 1.007 159 E CA 1.374 57.786 56.400 0.021 0.000 0.816 159 E CB -0.363 29.274 29.700 -0.105 0.000 0.762 159 E HN 0.485 nan 8.360 nan 0.000 0.451 160 A N 0.906 123.731 122.820 0.009 0.000 1.986 160 A HA -0.192 4.129 4.320 0.002 0.000 0.220 160 A C 2.329 179.933 177.584 0.034 0.000 1.171 160 A CA 2.234 54.281 52.037 0.017 0.000 0.640 160 A CB -0.821 18.184 19.000 0.008 0.000 0.811 160 A HN 0.471 nan 8.150 nan 0.000 0.451 161 A N -1.633 121.234 122.820 0.078 0.000 1.854 161 A HA 0.009 4.330 4.320 0.002 0.000 0.214 161 A C 2.148 179.837 177.584 0.175 0.000 1.192 161 A CA 1.489 53.612 52.037 0.144 0.000 0.611 161 A CB -0.861 18.266 19.000 0.211 0.000 0.832 161 A HN 0.688 nan 8.150 nan 0.000 0.442 162 Y N 0.859 121.219 120.300 0.099 0.000 2.128 162 Y HA -0.188 4.363 4.550 0.002 0.000 0.284 162 Y C 2.864 178.716 175.900 -0.079 0.000 1.154 162 Y CA 1.661 59.777 58.100 0.026 0.000 1.149 162 Y CB -0.644 37.817 38.460 0.001 0.000 0.976 162 Y HN 0.297 nan 8.280 nan 0.000 0.505 163 S N -1.185 114.455 115.700 -0.100 0.000 2.370 163 S HA -0.253 4.218 4.470 0.002 0.000 0.226 163 S C 2.399 176.891 174.600 -0.181 0.000 1.033 163 S CA 1.695 59.788 58.200 -0.178 0.000 1.011 163 S CB -0.903 62.260 63.200 -0.061 0.000 0.852 163 S HN 0.645 nan 8.310 nan 0.000 0.457 164 S N -0.114 115.513 115.700 -0.122 0.000 2.357 164 S HA -0.025 4.446 4.470 0.002 0.000 0.221 164 S C 1.874 176.367 174.600 -0.178 0.000 1.031 164 S CA 1.315 59.445 58.200 -0.118 0.000 0.982 164 S CB -0.585 62.575 63.200 -0.066 0.000 0.853 164 S HN 0.358 nan 8.310 nan 0.000 0.458 165 V N 1.153 120.922 119.914 -0.241 0.000 2.392 165 V HA -0.223 3.898 4.120 0.002 0.000 0.249 165 V C 2.616 178.523 176.094 -0.313 0.000 1.059 165 V CA 1.983 64.080 62.300 -0.338 0.000 1.051 165 V CB -0.822 30.637 31.823 -0.606 0.000 0.658 165 V HN 0.703 nan 8.190 nan 0.000 0.455 166 C N -0.467 118.609 119.300 -0.373 0.000 2.508 166 C HA -0.031 4.430 4.460 0.002 0.000 0.280 166 C C 3.040 177.900 174.990 -0.218 0.000 1.262 166 C CA 0.640 59.458 59.018 -0.333 0.000 1.706 166 C CB -1.338 26.115 27.740 -0.478 0.000 2.078 166 C HN 0.635 nan 8.230 nan 0.000 0.480 167 A N 0.434 123.136 122.820 -0.197 0.000 2.042 167 A HA -0.262 4.059 4.320 0.002 0.000 0.222 167 A C 1.767 179.262 177.584 -0.149 0.000 1.167 167 A CA 2.275 54.222 52.037 -0.150 0.000 0.649 167 A CB -0.583 18.344 19.000 -0.122 0.000 0.809 167 A HN 0.629 nan 8.150 nan 0.000 0.457 168 D N -0.533 119.775 120.400 -0.152 0.000 2.149 168 D HA -0.045 4.596 4.640 0.002 0.000 0.201 168 D C 1.963 178.182 176.300 -0.135 0.000 0.972 168 D CA 0.673 54.592 54.000 -0.135 0.000 0.835 168 D CB -0.138 40.584 40.800 -0.130 0.000 0.966 168 D HN 0.447 nan 8.370 nan 0.000 0.476 169 L N 0.892 122.031 121.223 -0.139 0.000 2.005 169 L HA -0.135 4.206 4.340 0.002 0.000 0.207 169 L C 2.517 179.287 176.870 -0.166 0.000 1.072 169 L CA 0.814 55.585 54.840 -0.114 0.000 0.744 169 L CB -0.296 41.723 42.059 -0.066 0.000 0.895 169 L HN 0.051 nan 8.230 nan 0.000 0.433 170 I N -2.538 117.909 120.570 -0.206 0.000 2.700 170 I HA -0.275 3.896 4.170 0.002 0.000 0.261 170 I C 2.285 178.096 176.117 -0.510 0.000 1.219 170 I CA 1.479 62.553 61.300 -0.377 0.000 1.463 170 I CB -0.549 37.280 38.000 -0.285 0.000 1.092 170 I HN 0.329 nan 8.210 nan 0.000 0.452 171 Q N 1.222 120.833 119.800 -0.315 0.000 2.123 171 Q HA -0.004 4.337 4.340 0.002 0.000 0.196 171 Q C 1.136 176.996 176.000 -0.232 0.000 0.958 171 Q CA 0.532 56.169 55.803 -0.276 0.000 0.841 171 Q CB 0.246 28.879 28.738 -0.176 0.000 0.915 171 Q HN 0.584 nan 8.270 nan 0.000 0.455 175 T N 0.879 115.397 114.554 -0.060 0.000 2.777 175 T HA -0.082 4.269 4.350 0.002 0.000 0.266 175 T C 1.757 176.517 174.700 0.100 0.000 1.040 175 T CA 1.516 63.627 62.100 0.019 0.000 1.141 175 T CB -0.125 68.734 68.868 -0.015 0.000 0.868 175 T HN 0.019 nan 8.240 nan 0.000 0.444 176 V N 1.092 121.089 119.914 0.139 0.000 2.358 176 V HA -0.140 3.981 4.120 0.002 0.000 0.246 176 V C 2.130 178.443 176.094 0.364 0.000 1.047 176 V CA 1.361 63.803 62.300 0.237 0.000 1.035 176 V CB -0.685 31.260 31.823 0.204 0.000 0.658 176 V HN 0.680 nan 8.190 nan 0.000 0.452 177 W N 1.630 123.057 121.300 0.212 0.000 2.317 177 W HA -0.283 4.379 4.660 0.002 0.000 0.318 177 W C 2.294 178.979 176.519 0.276 0.000 1.227 177 W CA 2.272 59.799 57.345 0.304 0.000 1.269 177 W CB -0.454 29.263 29.460 0.428 0.000 1.155 177 W HN 0.234 nan 8.180 nan 0.000 0.484 178 K N 0.250 120.825 120.400 0.290 0.000 2.173 178 K HA -0.239 4.082 4.320 0.002 0.000 0.207 178 K C 2.120 178.580 176.600 -0.233 0.000 1.046 178 K CA 1.744 58.046 56.287 0.025 0.000 0.929 178 K CB -0.326 32.223 32.500 0.080 0.000 0.720 178 K HN -0.011 nan 8.250 nan 0.000 0.453 179 K N 0.606 120.889 120.400 -0.195 0.000 2.074 179 K HA -0.210 4.111 4.320 0.002 0.000 0.209 179 K C 2.133 178.376 176.600 -0.595 0.000 1.048 179 K CA 1.787 57.834 56.287 -0.400 0.000 0.926 179 K CB -0.553 31.628 32.500 -0.531 0.000 0.713 179 K HN 0.574 nan 8.250 nan 0.000 0.444 180 H N 0.199 118.888 119.070 -0.635 0.000 2.353 180 H HA -0.095 4.462 4.556 0.002 0.000 0.298 180 H C 1.946 176.824 175.328 -0.750 0.000 1.103 180 H CA 1.547 57.109 56.048 -0.811 0.000 1.293 180 H CB -0.712 28.427 29.762 -1.039 0.000 1.372 180 H HN -0.108 nan 8.280 nan 0.000 0.501 181 V N 1.230 120.335 119.914 -1.348 0.000 2.250 181 V HA -0.322 3.799 4.120 0.002 0.000 0.250 181 V C 3.139 179.023 176.094 -0.350 0.000 1.060 181 V CA 2.281 64.090 62.300 -0.818 0.000 1.030 181 V CB -0.986 30.455 31.823 -0.636 0.000 0.643 181 V HN 0.593 nan 8.190 nan 0.000 0.445 182 S N -0.731 114.781 115.700 -0.314 0.000 2.356 182 S HA -0.145 4.326 4.470 0.002 0.000 0.223 182 S C 1.901 176.439 174.600 -0.103 0.000 1.032 182 S CA 1.860 59.956 58.200 -0.175 0.000 1.005 182 S CB -0.366 62.727 63.200 -0.178 0.000 0.867 182 S HN 0.502 nan 8.310 nan 0.000 0.449 183 I N 0.373 120.859 120.570 -0.140 0.000 2.252 183 I HA -0.084 4.087 4.170 0.002 0.000 0.245 183 I C 1.946 178.190 176.117 0.212 0.000 1.102 183 I CA 0.892 62.188 61.300 -0.007 0.000 1.385 183 I CB -0.351 37.599 38.000 -0.084 0.000 1.064 183 I HN 0.271 nan 8.210 nan 0.000 0.414 184 F N 1.176 121.106 119.950 -0.034 0.000 2.161 184 F HA -0.217 4.311 4.527 0.002 0.000 0.300 184 F C 2.589 178.395 175.800 0.010 0.000 1.089 184 F CA 1.012 59.020 58.000 0.015 0.000 1.282 184 F CB -1.349 37.680 39.000 0.049 0.000 1.010 184 F HN 0.045 nan 8.300 nan 0.000 0.485 185 A N -0.462 122.463 122.820 0.175 0.000 1.873 185 A HA -0.214 4.107 4.320 0.002 0.000 0.215 185 A C 2.255 179.885 177.584 0.078 0.000 1.186 185 A CA 1.639 53.731 52.037 0.092 0.000 0.616 185 A CB -0.892 18.129 19.000 0.035 0.000 0.823 185 A HN 0.388 nan 8.150 nan 0.000 0.442 186 E N -0.184 120.054 120.200 0.063 0.000 2.110 186 E HA -0.135 4.216 4.350 0.002 0.000 0.193 186 E C 2.156 178.798 176.600 0.069 0.000 0.988 186 E CA 0.948 57.379 56.400 0.052 0.000 0.804 186 E CB -0.236 29.482 29.700 0.030 0.000 0.745 186 E HN 0.550 nan 8.360 nan 0.000 0.458 187 A N 1.491 124.361 122.820 0.084 0.000 1.841 187 A HA -0.187 4.134 4.320 0.002 0.000 0.216 187 A C 2.471 180.106 177.584 0.086 0.000 1.199 187 A CA 2.198 54.277 52.037 0.071 0.000 0.621 187 A CB -1.196 17.834 19.000 0.049 0.000 0.835 187 A HN 0.419 nan 8.150 nan 0.000 0.445 188 A N 0.231 123.113 122.820 0.104 0.000 1.884 188 A HA -0.240 4.081 4.320 0.002 0.000 0.219 188 A C 2.585 180.318 177.584 0.248 0.000 1.197 188 A CA 3.382 55.525 52.037 0.176 0.000 0.637 188 A CB -1.316 17.777 19.000 0.155 0.000 0.827 188 A HN 1.206 nan 8.150 nan 0.000 0.450 189 S N -0.093 115.705 115.700 0.164 0.000 2.383 189 S HA 0.086 4.557 4.470 0.002 0.000 0.227 189 S C 2.098 176.789 174.600 0.151 0.000 1.026 189 S CA 1.393 59.686 58.200 0.154 0.000 0.981 189 S CB -0.739 62.510 63.200 0.081 0.000 0.818 189 S HN 1.038 nan 8.310 nan 0.000 0.472 190 A N 1.475 124.360 122.820 0.107 0.000 1.933 190 A HA 0.098 4.419 4.320 0.002 0.000 0.218 190 A C 2.376 180.009 177.584 0.082 0.000 1.175 190 A CA 1.498 53.580 52.037 0.076 0.000 0.628 190 A CB -1.061 17.969 19.000 0.051 0.000 0.814 190 A HN 0.434 nan 8.150 nan 0.000 0.444 191 V N -1.962 118.009 119.914 0.095 0.000 2.223 191 V HA -0.292 3.829 4.120 0.002 0.000 0.244 191 V C 2.265 178.380 176.094 0.036 0.000 1.045 191 V CA 2.044 64.366 62.300 0.036 0.000 1.000 191 V CB -1.092 30.716 31.823 -0.026 0.000 0.635 191 V HN 0.808 nan 8.190 nan 0.000 0.445 192 W N 0.014 121.350 121.300 0.061 0.000 2.342 192 W HA -0.189 4.472 4.660 0.002 0.000 0.297 192 W C 3.054 179.598 176.519 0.042 0.000 1.213 192 W CA 1.791 59.175 57.345 0.065 0.000 1.251 192 W CB -0.766 28.724 29.460 0.051 0.000 1.136 192 W HN 0.171 nan 8.180 nan 0.000 0.526 193 S N -0.391 115.449 115.700 0.233 0.000 2.374 193 S HA -0.219 4.252 4.470 0.002 0.000 0.227 193 S C 1.781 176.399 174.600 0.029 0.000 1.037 193 S CA 2.263 60.528 58.200 0.108 0.000 1.024 193 S CB -0.606 62.634 63.200 0.067 0.000 0.861 193 S HN 0.254 nan 8.310 nan 0.000 0.456 194 T N 2.207 116.773 114.554 0.019 0.000 2.701 194 T HA -0.050 4.301 4.350 0.002 0.000 0.263 194 T C 2.039 176.709 174.700 -0.051 0.000 1.040 194 T CA 1.169 63.235 62.100 -0.055 0.000 1.147 194 T CB -0.389 68.497 68.868 0.030 0.000 0.865 194 T HN 0.397 nan 8.240 nan 0.000 0.426 195 Q N 0.927 120.766 119.800 0.066 0.000 2.061 195 Q HA 0.023 4.364 4.340 0.002 0.000 0.204 195 Q C 2.519 178.556 176.000 0.063 0.000 0.984 195 Q CA 1.107 56.981 55.803 0.119 0.000 0.846 195 Q CB -0.877 27.909 28.738 0.080 0.000 0.902 195 Q HN 0.453 nan 8.270 nan 0.000 0.421 196 L N 0.844 122.138 121.223 0.118 0.000 2.042 196 L HA -0.265 4.076 4.340 0.002 0.000 0.210 196 L C 2.646 179.511 176.870 -0.007 0.000 1.076 196 L CA 1.349 56.259 54.840 0.116 0.000 0.749 196 L CB -0.270 41.882 42.059 0.155 0.000 0.893 196 L HN 0.328 nan 8.230 nan 0.000 0.432 197 Q N -1.399 118.333 119.800 -0.113 0.000 2.135 197 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 197 Q C 2.074 177.900 176.000 -0.290 0.000 0.981 197 Q CA 1.958 57.630 55.803 -0.219 0.000 0.856 197 Q CB -0.190 28.351 28.738 -0.328 0.000 0.902 197 Q HN 0.551 nan 8.270 nan 0.000 0.425 198 Y N -0.079 119.988 120.300 -0.389 0.000 2.163 198 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 198 Y C 2.483 178.175 175.900 -0.348 0.000 1.136 198 Y CA 0.735 58.452 58.100 -0.638 0.000 1.147 198 Y CB -0.281 37.082 38.460 -1.828 0.000 0.987 198 Y HN 0.156 nan 8.280 nan 0.000 0.509 199 A N 0.560 123.330 122.820 -0.084 0.000 1.865 199 A HA -0.253 4.068 4.320 0.002 0.000 0.217 199 A C 2.160 179.822 177.584 0.130 0.000 1.191 199 A CA 2.004 54.153 52.037 0.187 0.000 0.623 199 A CB -0.672 18.481 19.000 0.255 0.000 0.826 199 A HN 0.361 nan 8.150 nan 0.000 0.444 200 K N -0.631 119.814 120.400 0.075 0.000 2.059 200 K HA -0.238 4.083 4.320 0.002 0.000 0.212 200 K C 2.282 178.930 176.600 0.079 0.000 1.050 200 K CA 1.487 57.809 56.287 0.059 0.000 0.927 200 K CB -0.412 32.102 32.500 0.023 0.000 0.714 200 K HN 0.490 nan 8.250 nan 0.000 0.447 201 A N 1.290 124.178 122.820 0.112 0.000 1.933 201 A HA -0.146 4.175 4.320 0.002 0.000 0.218 201 A C 2.116 179.883 177.584 0.305 0.000 1.175 201 A CA 1.100 53.261 52.037 0.206 0.000 0.628 201 A CB -0.465 18.671 19.000 0.227 0.000 0.814 201 A HN 0.301 nan 8.150 nan 0.000 0.444 202 L N -0.481 120.881 121.223 0.233 0.000 2.005 202 L HA -0.187 4.154 4.340 0.002 0.000 0.207 202 L C 2.531 179.332 176.870 -0.115 0.000 1.072 202 L CA 1.982 56.674 54.840 -0.246 0.000 0.744 202 L CB -0.408 41.440 42.059 -0.351 0.000 0.895 202 L HN 0.487 nan 8.230 nan 0.000 0.433 203 E N -0.197 119.997 120.200 -0.011 0.000 2.070 203 E HA -0.323 4.028 4.350 0.002 0.000 0.197 203 E C 2.156 178.767 176.600 0.018 0.000 1.004 203 E CA 1.339 57.743 56.400 0.006 0.000 0.805 203 E CB -0.347 29.373 29.700 0.033 0.000 0.744 203 E HN 0.674 nan 8.360 nan 0.000 0.451 204 A N 1.430 124.277 122.820 0.045 0.000 1.903 204 A HA -0.252 4.069 4.320 0.002 0.000 0.219 204 A C 2.393 180.011 177.584 0.057 0.000 1.191 204 A CA 2.215 54.285 52.037 0.054 0.000 0.638 204 A CB -0.798 18.244 19.000 0.070 0.000 0.823 204 A HN 0.338 nan 8.150 nan 0.000 0.451 205 A N -0.658 122.205 122.820 0.071 0.000 1.968 205 A HA 0.283 4.604 4.320 0.002 0.000 0.217 205 A C 2.379 179.981 177.584 0.030 0.000 1.169 205 A CA 1.668 53.752 52.037 0.077 0.000 0.638 205 A CB -0.817 18.271 19.000 0.148 0.000 0.812 205 A HN 1.144 nan 8.150 nan 0.000 0.446 206 A N 0.147 122.963 122.820 -0.007 0.000 2.121 206 A HA -0.164 4.157 4.320 0.002 0.000 0.218 206 A C 1.901 179.502 177.584 0.028 0.000 1.154 206 A CA 1.270 53.304 52.037 -0.005 0.000 0.679 206 A CB -0.751 18.236 19.000 -0.023 0.000 0.795 206 A HN 0.592 nan 8.150 nan 0.000 0.458 207 N N 0.683 119.403 118.700 0.034 0.000 2.106 207 N HA -0.205 4.536 4.740 0.002 0.000 0.200 207 N C -0.845 174.701 175.510 0.059 0.000 1.014 207 N CA 2.469 55.544 53.050 0.041 0.000 0.891 207 N CB -1.027 37.483 38.487 0.039 0.000 1.069 207 N HN 0.278 nan 8.380 nan 0.000 0.490 208 P HA -0.053 nan 4.420 nan 0.000 0.218 208 P C 1.661 179.074 177.300 0.189 0.000 1.148 208 P CA 0.897 64.061 63.100 0.106 0.000 0.822 208 P CB 0.024 31.772 31.700 0.079 0.000 0.784 209 I N -1.445 119.211 120.570 0.144 0.000 3.419 209 I HA -0.098 4.073 4.170 0.002 0.000 0.286 209 I C 1.656 177.899 176.117 0.210 0.000 1.268 209 I CA 0.354 61.773 61.300 0.198 0.000 1.414 209 I CB 0.103 38.135 38.000 0.053 0.000 1.074 209 I HN -0.253 nan 8.210 nan 0.000 0.457 210 V N 3.062 123.048 119.914 0.121 0.000 2.282 210 V HA -0.203 3.918 4.120 0.002 0.000 0.249 210 V C -0.243 175.884 176.094 0.055 0.000 1.057 210 V CA 2.274 64.618 62.300 0.073 0.000 1.032 210 V CB -2.318 29.529 31.823 0.040 0.000 0.645 210 V HN 0.411 nan 8.190 nan 0.000 0.447 211 P HA -0.179 nan 4.420 nan 0.000 0.218 211 P C 1.330 178.556 177.300 -0.123 0.000 1.148 211 P CA 1.714 64.755 63.100 -0.099 0.000 0.822 211 P CB -0.184 31.383 31.700 -0.220 0.000 0.784 212 Y N -0.836 119.467 120.300 0.004 0.000 2.509 212 Y HA -0.033 4.518 4.550 0.001 0.000 0.293 212 Y C 2.232 178.137 175.900 0.009 0.000 1.133 212 Y CA 0.311 58.416 58.100 0.008 0.000 1.283 212 Y CB -0.960 37.504 38.460 0.008 0.000 1.001 212 Y HN -0.163 nan 8.280 nan 0.000 0.555 213 L N -0.357 120.952 121.223 0.142 0.000 2.552 213 L HA -0.093 4.248 4.340 0.002 0.000 0.227 213 L C 1.296 178.198 176.870 0.052 0.000 1.146 213 L CA 1.159 56.051 54.840 0.087 0.000 0.858 213 L CB -0.480 41.618 42.059 0.065 0.000 0.969 213 L HN 0.094 nan 8.230 nan 0.000 0.451 214 Q N -0.561 119.261 119.800 0.037 0.000 2.307 214 Q HA -0.002 4.339 4.340 0.002 0.000 0.216 214 Q C 0.044 176.060 176.000 0.027 0.000 0.931 214 Q CA 0.214 56.029 55.803 0.020 0.000 0.953 214 Q CB -0.229 28.508 28.738 -0.001 0.000 1.006 214 Q HN 0.152 nan 8.270 nan 0.000 0.472 215 Q N 1.164 120.991 119.800 0.045 0.000 2.560 215 Q HA 0.202 4.543 4.340 0.002 0.000 0.238 215 Q C -1.162 174.862 176.000 0.039 0.000 1.079 215 Q CA -0.287 55.545 55.803 0.049 0.000 0.866 215 Q CB 0.402 29.186 28.738 0.077 0.000 1.153 215 Q HN 0.185 nan 8.270 nan 0.000 0.530 216 E N 0.000 120.217 120.200 0.029 0.000 2.725 216 E HA 0.000 4.351 4.350 0.002 0.000 0.291 216 E CA 0.000 56.414 56.400 0.023 0.000 0.976 216 E CB 0.000 29.712 29.700 0.019 0.000 0.812 216 E HN 0.000 nan 8.360 nan 0.000 0.440