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 3hyz_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGXXXXSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD XGEPMGRGTK 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 0.000 176.620 176.600 0.033 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.715 29.700 0.024 0.000 0.812 17 V N 3.831 123.756 119.914 0.018 0.000 2.532 17 V HA 0.331 4.451 4.120 0.000 0.000 0.294 17 V C -0.317 175.771 176.094 -0.011 0.000 1.036 17 V CA -0.756 61.557 62.300 0.021 0.000 0.876 17 V CB 1.870 33.692 31.823 -0.001 0.000 1.012 17 V HN 0.440 nan 8.190 nan 0.000 0.432 18 E N 2.346 122.562 120.200 0.027 0.000 2.197 18 E HA 0.553 4.903 4.350 0.000 0.000 0.281 18 E C -0.539 175.974 176.600 -0.146 0.000 0.995 18 E CA -0.432 55.915 56.400 -0.088 0.000 0.808 18 E CB 1.681 31.396 29.700 0.025 0.000 1.093 18 E HN 0.640 nan 8.360 nan 0.000 0.394 19 T N 3.185 117.524 114.554 -0.357 0.000 2.794 19 T HA 0.480 4.830 4.350 0.000 0.000 0.280 19 T C -0.742 173.551 174.700 -0.678 0.000 0.987 19 T CA -0.505 61.368 62.100 -0.379 0.000 0.993 19 T CB 0.312 69.016 68.868 -0.273 0.000 0.939 19 T HN 0.198 nan 8.240 nan 0.000 0.449 20 F N 0.992 120.508 119.950 -0.723 0.000 2.579 20 F HA 0.703 5.230 4.527 -0.001 0.000 0.324 20 F C 0.388 175.671 175.800 -0.862 0.000 1.058 20 F CA -1.276 56.203 58.000 -0.870 0.000 0.944 20 F CB 1.427 39.557 39.000 -1.449 0.000 1.245 20 F HN 0.615 nan 8.300 nan 0.000 0.477 21 A N 1.742 124.389 122.820 -0.289 0.000 2.309 21 A HA 0.624 4.944 4.320 0.000 0.000 0.298 21 A C -0.942 176.664 177.584 0.037 0.000 1.165 21 A CA -0.432 51.530 52.037 -0.124 0.000 0.821 21 A CB -0.013 18.976 19.000 -0.018 0.000 1.102 21 A HN 0.593 nan 8.150 nan 0.000 0.500 22 F N 1.018 121.122 119.950 0.256 0.000 2.518 22 F HA 0.111 4.637 4.527 -0.002 0.000 0.359 22 F C 1.409 177.328 175.800 0.199 0.000 1.118 22 F CA 0.691 58.909 58.000 0.363 0.000 1.287 22 F CB 0.687 39.844 39.000 0.262 0.000 1.132 22 F HN 0.691 nan 8.300 nan 0.000 0.587 23 Q N 2.158 122.191 119.800 0.390 0.000 2.348 23 Q HA -0.064 4.276 4.340 0.000 0.000 0.331 23 Q C 1.155 177.253 176.000 0.164 0.000 1.099 23 Q CA 0.264 56.198 55.803 0.218 0.000 1.021 23 Q CB 0.877 29.718 28.738 0.171 0.000 1.166 23 Q HN 0.900 nan 8.270 nan 0.000 0.393 24 A N 4.128 127.011 122.820 0.104 0.000 1.958 24 A HA -0.292 4.028 4.320 0.000 0.000 0.221 24 A C 1.552 179.149 177.584 0.022 0.000 1.178 24 A CA 2.209 54.285 52.037 0.064 0.000 0.642 24 A CB -0.361 18.663 19.000 0.041 0.000 0.816 24 A HN 0.907 nan 8.150 nan 0.000 0.453 25 E N -0.495 119.709 120.200 0.006 0.000 2.107 25 E HA -0.059 4.291 4.350 0.000 0.000 0.191 25 E C 1.688 178.228 176.600 -0.099 0.000 0.982 25 E CA 0.987 57.364 56.400 -0.037 0.000 0.809 25 E CB -0.328 29.355 29.700 -0.030 0.000 0.756 25 E HN 0.625 nan 8.360 nan 0.000 0.459 26 I N 1.071 121.573 120.570 -0.115 0.000 2.286 26 I HA -0.245 3.925 4.170 0.000 0.000 0.248 26 I C 2.189 178.094 176.117 -0.352 0.000 1.115 26 I CA 1.317 62.435 61.300 -0.304 0.000 1.392 26 I CB -0.573 37.283 38.000 -0.240 0.000 1.065 26 I HN 0.078 nan 8.210 nan 0.000 0.418 27 A N -0.549 122.178 122.820 -0.155 0.000 1.972 27 A HA -0.252 4.068 4.320 0.000 0.000 0.219 27 A C 2.282 179.785 177.584 -0.136 0.000 1.169 27 A CA 1.614 53.568 52.037 -0.138 0.000 0.635 27 A CB -0.573 18.454 19.000 0.044 0.000 0.810 27 A HN 0.471 nan 8.150 nan 0.000 0.446 28 Q N -1.243 118.494 119.800 -0.104 0.000 2.123 28 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 28 Q C 2.047 177.982 176.000 -0.110 0.000 0.966 28 Q CA 1.285 57.037 55.803 -0.086 0.000 0.845 28 Q CB -0.236 28.465 28.738 -0.063 0.000 0.907 28 Q HN 0.611 nan 8.270 nan 0.000 0.439 29 L N -0.003 121.130 121.223 -0.150 0.000 2.027 29 L HA -0.122 4.218 4.340 0.000 0.000 0.206 29 L C 1.924 178.710 176.870 -0.141 0.000 1.074 29 L CA 1.786 56.550 54.840 -0.126 0.000 0.745 29 L CB -0.326 41.631 42.059 -0.169 0.000 0.898 29 L HN 0.251 nan 8.230 nan 0.000 0.433 30 M N -1.325 118.121 119.600 -0.257 0.000 2.149 30 M HA -0.209 4.271 4.480 0.000 0.000 0.261 30 M C 2.434 178.645 176.300 -0.148 0.000 1.064 30 M CA 1.753 56.908 55.300 -0.242 0.000 1.102 30 M CB -0.411 31.921 32.600 -0.446 0.000 1.369 30 M HN 0.336 nan 8.290 nan 0.000 0.408 31 S N 0.778 116.403 115.700 -0.124 0.000 2.356 31 S HA -0.120 4.350 4.470 0.000 0.000 0.223 31 S C 1.777 176.358 174.600 -0.032 0.000 1.032 31 S CA 1.092 59.251 58.200 -0.067 0.000 1.005 31 S CB -0.318 62.849 63.200 -0.054 0.000 0.867 31 S HN 0.420 nan 8.310 nan 0.000 0.449 32 L N 0.743 121.944 121.223 -0.036 0.000 2.051 32 L HA -0.183 4.157 4.340 0.000 0.000 0.214 32 L C 2.023 178.897 176.870 0.007 0.000 1.076 32 L CA 1.634 56.462 54.840 -0.020 0.000 0.758 32 L CB -0.276 41.762 42.059 -0.035 0.000 0.890 32 L HN 0.370 nan 8.230 nan 0.000 0.433 33 I N -0.842 119.738 120.570 0.018 0.000 2.546 33 I HA -0.269 3.901 4.170 0.000 0.000 0.255 33 I C 2.063 178.220 176.117 0.067 0.000 1.163 33 I CA 0.974 62.304 61.300 0.050 0.000 1.457 33 I CB 0.013 38.064 38.000 0.084 0.000 1.092 33 I HN 0.220 nan 8.210 nan 0.000 0.434 34 I N 0.134 120.736 120.570 0.052 0.000 2.584 34 I HA -0.142 4.028 4.170 0.000 0.000 0.255 34 I C 1.328 177.486 176.117 0.068 0.000 1.145 34 I CA 1.312 62.653 61.300 0.068 0.000 1.462 34 I CB -0.293 37.736 38.000 0.047 0.000 1.102 34 I HN 0.255 nan 8.210 nan 0.000 0.433 35 N N -0.769 117.965 118.700 0.056 0.000 2.294 35 N HA 0.036 4.776 4.740 0.000 0.000 0.186 35 N C 0.151 175.719 175.510 0.095 0.000 1.107 35 N CA 0.086 53.177 53.050 0.069 0.000 0.884 35 N CB 0.548 39.063 38.487 0.046 0.000 1.030 35 N HN 0.008 nan 8.380 nan 0.000 0.482 36 T N 1.443 116.048 114.554 0.086 0.000 2.779 36 T HA 0.056 4.406 4.350 0.000 0.000 0.296 36 T C -0.362 174.449 174.700 0.186 0.000 0.938 36 T CA -0.291 61.877 62.100 0.114 0.000 1.119 36 T CB -0.175 68.725 68.868 0.054 0.000 0.891 36 T HN 0.079 nan 8.240 nan 0.000 0.526 37 F N 5.248 125.255 119.950 0.096 0.000 2.578 37 F HA 0.316 4.843 4.527 -0.001 0.000 0.381 37 F C -0.460 175.470 175.800 0.216 0.000 1.069 37 F CA -0.204 57.869 58.000 0.122 0.000 1.231 37 F CB 0.055 39.104 39.000 0.082 0.000 1.086 37 F HN 0.572 nan 8.300 nan 0.000 0.564 38 Y N 4.945 124.858 120.300 -0.645 0.000 2.252 38 Y HA 0.185 4.736 4.550 0.002 0.000 0.318 38 Y C -0.022 175.617 175.900 -0.435 0.000 1.220 38 Y CA -0.796 57.062 58.100 -0.402 0.000 1.207 38 Y CB 0.904 39.287 38.460 -0.129 0.000 1.244 38 Y HN 0.552 nan 8.280 nan 0.000 0.404 39 S N 2.797 118.021 115.700 -0.794 0.000 2.436 39 S HA -0.109 4.361 4.470 0.000 0.000 0.228 39 S C 0.955 175.288 174.600 -0.446 0.000 1.014 39 S CA 0.925 58.804 58.200 -0.536 0.000 0.950 39 S CB -0.148 62.838 63.200 -0.356 0.000 0.784 39 S HN 0.644 nan 8.310 nan 0.000 0.504 40 N N 1.989 120.213 118.700 -0.795 0.000 3.115 40 N HA 0.077 4.817 4.740 0.000 0.000 0.305 40 N C 0.681 176.063 175.510 -0.213 0.000 1.305 40 N CA 0.047 52.797 53.050 -0.501 0.000 1.154 40 N CB -0.240 37.903 38.487 -0.573 0.000 1.454 40 N HN 0.228 nan 8.380 nan 0.000 0.551 41 K N -0.117 120.253 120.400 -0.049 0.000 2.442 41 K HA -0.171 4.149 4.320 0.000 0.000 0.198 41 K C 1.366 178.041 176.600 0.125 0.000 1.044 41 K CA 1.062 57.428 56.287 0.130 0.000 0.948 41 K CB 0.112 32.710 32.500 0.164 0.000 0.762 41 K HN 0.628 nan 8.250 nan 0.000 0.472 42 E N 1.277 121.508 120.200 0.052 0.000 2.418 42 E HA -0.151 4.199 4.350 0.000 0.000 0.197 42 E C 1.493 177.894 176.600 -0.332 0.000 1.026 42 E CA 0.695 57.024 56.400 -0.117 0.000 0.862 42 E CB -0.441 29.293 29.700 0.057 0.000 0.799 42 E HN 0.396 nan 8.360 nan 0.000 0.518 43 I N -0.104 120.345 120.570 -0.202 0.000 3.083 43 I HA -0.079 4.091 4.170 0.000 0.000 0.273 43 I C 2.037 178.001 176.117 -0.255 0.000 1.297 43 I CA 0.476 61.591 61.300 -0.308 0.000 1.452 43 I CB -1.044 36.848 38.000 -0.181 0.000 1.078 43 I HN 0.131 nan 8.210 nan 0.000 0.484 44 F N 0.712 120.548 119.950 -0.191 0.000 2.186 44 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 44 F C 1.897 177.578 175.800 -0.200 0.000 1.090 44 F CA 1.056 58.935 58.000 -0.202 0.000 1.307 44 F CB -1.187 37.663 39.000 -0.250 0.000 1.019 44 F HN 0.134 nan 8.300 nan 0.000 0.489 45 L N 1.531 121.967 121.223 -1.312 0.000 2.046 45 L HA -0.098 4.242 4.340 0.000 0.000 0.208 45 L C 2.874 179.556 176.870 -0.312 0.000 1.077 45 L CA 2.052 56.411 54.840 -0.801 0.000 0.747 45 L CB -0.955 40.586 42.059 -0.865 0.000 0.896 45 L HN 0.366 nan 8.230 nan 0.000 0.432 46 R N -0.752 119.569 120.500 -0.297 0.000 2.105 46 R HA -0.174 4.166 4.340 0.000 0.000 0.239 46 R C 1.855 178.093 176.300 -0.102 0.000 1.135 46 R CA 1.564 57.571 56.100 -0.156 0.000 0.967 46 R CB -0.262 29.936 30.300 -0.169 0.000 0.861 46 R HN 0.387 nan 8.270 nan 0.000 0.442 47 E N 0.956 121.094 120.200 -0.104 0.000 2.106 47 E HA -0.140 4.210 4.350 0.000 0.000 0.192 47 E C 2.149 178.729 176.600 -0.033 0.000 0.984 47 E CA 1.017 57.383 56.400 -0.058 0.000 0.806 47 E CB -0.165 29.507 29.700 -0.047 0.000 0.750 47 E HN 0.453 nan 8.360 nan 0.000 0.458 48 L N 0.223 121.433 121.223 -0.022 0.000 2.044 48 L HA -0.037 4.303 4.340 0.000 0.000 0.205 48 L C 2.579 179.436 176.870 -0.020 0.000 1.075 48 L CA 0.739 55.574 54.840 -0.009 0.000 0.747 48 L CB -0.418 41.653 42.059 0.021 0.000 0.903 48 L HN 0.046 nan 8.230 nan 0.000 0.435 49 I N -0.570 119.981 120.570 -0.032 0.000 2.335 49 I HA -0.301 3.869 4.170 0.000 0.000 0.251 49 I C 2.834 178.949 176.117 -0.003 0.000 1.129 49 I CA 1.195 62.483 61.300 -0.020 0.000 1.402 49 I CB -0.194 37.790 38.000 -0.026 0.000 1.069 49 I HN 0.236 nan 8.210 nan 0.000 0.424 50 S N 0.937 116.630 115.700 -0.012 0.000 2.355 50 S HA -0.150 4.320 4.470 0.000 0.000 0.222 50 S C 1.847 176.445 174.600 -0.003 0.000 1.031 50 S CA 1.436 59.635 58.200 -0.002 0.000 0.993 50 S CB -0.205 62.985 63.200 -0.016 0.000 0.859 50 S HN 0.417 nan 8.310 nan 0.000 0.453 51 N N 1.395 120.086 118.700 -0.015 0.000 2.120 51 N HA -0.031 4.709 4.740 0.000 0.000 0.188 51 N C 1.974 177.463 175.510 -0.035 0.000 1.024 51 N CA 1.322 54.358 53.050 -0.023 0.000 0.852 51 N CB -0.929 37.547 38.487 -0.019 0.000 1.003 51 N HN 0.307 nan 8.380 nan 0.000 0.424 52 S N 0.509 116.186 115.700 -0.038 0.000 2.359 52 S HA -0.160 4.310 4.470 0.000 0.000 0.223 52 S C 2.130 176.685 174.600 -0.074 0.000 1.039 52 S CA 1.400 59.560 58.200 -0.067 0.000 1.042 52 S CB -0.524 62.638 63.200 -0.063 0.000 0.915 52 S HN 0.407 nan 8.310 nan 0.000 0.439 53 S N 1.123 116.823 115.700 0.001 0.000 2.372 53 S HA -0.208 4.262 4.470 0.000 0.000 0.227 53 S C 1.504 176.147 174.600 0.071 0.000 1.044 53 S CA 1.808 60.067 58.200 0.098 0.000 1.050 53 S CB -0.711 62.603 63.200 0.190 0.000 0.901 53 S HN 0.445 nan 8.310 nan 0.000 0.447 54 D N 1.322 121.740 120.400 0.030 0.000 2.097 54 D HA -0.042 4.598 4.640 0.000 0.000 0.195 54 D C 2.269 178.560 176.300 -0.015 0.000 0.989 54 D CA 1.344 55.353 54.000 0.016 0.000 0.827 54 D CB -0.833 39.964 40.800 -0.006 0.000 0.966 54 D HN 0.498 nan 8.370 nan 0.000 0.456 55 A N 0.643 123.430 122.820 -0.054 0.000 1.908 55 A HA -0.162 4.158 4.320 0.000 0.000 0.218 55 A C 2.394 179.908 177.584 -0.118 0.000 1.181 55 A CA 1.123 53.112 52.037 -0.080 0.000 0.627 55 A CB -0.823 18.117 19.000 -0.100 0.000 0.818 55 A HN 0.215 nan 8.150 nan 0.000 0.445 56 L N -0.727 120.371 121.223 -0.210 0.000 2.109 56 L HA -0.154 4.186 4.340 0.000 0.000 0.207 56 L C 2.038 178.820 176.870 -0.148 0.000 1.086 56 L CA 1.272 55.888 54.840 -0.374 0.000 0.760 56 L CB -0.527 40.915 42.059 -1.028 0.000 0.910 56 L HN 0.252 nan 8.230 nan 0.000 0.437 57 D N 0.100 120.522 120.400 0.036 0.000 2.149 57 D HA -0.183 4.457 4.640 0.000 0.000 0.198 57 D C 2.191 178.557 176.300 0.111 0.000 0.990 57 D CA 1.125 55.221 54.000 0.159 0.000 0.839 57 D CB 0.001 40.882 40.800 0.136 0.000 0.948 57 D HN 0.230 nan 8.370 nan 0.000 0.460 58 K N -0.101 120.333 120.400 0.057 0.000 2.031 58 K HA -0.074 4.246 4.320 0.000 0.000 0.205 58 K C 2.056 178.703 176.600 0.079 0.000 1.049 58 K CA 0.390 56.729 56.287 0.086 0.000 0.939 58 K CB -0.209 32.318 32.500 0.045 0.000 0.717 58 K HN 0.082 nan 8.250 nan 0.000 0.438 59 I N 1.490 122.062 120.570 0.003 0.000 2.614 59 I HA -0.192 3.978 4.170 0.000 0.000 0.258 59 I C 2.133 178.256 176.117 0.009 0.000 1.189 59 I CA 1.135 62.419 61.300 -0.026 0.000 1.462 59 I CB -0.138 37.814 38.000 -0.079 0.000 1.092 59 I HN 0.060 nan 8.210 nan 0.000 0.442 60 R N -0.646 119.887 120.500 0.056 0.000 2.062 60 R HA -0.182 4.158 4.340 0.000 0.000 0.229 60 R C 2.299 178.671 176.300 0.120 0.000 1.128 60 R CA 1.743 57.901 56.100 0.095 0.000 0.960 60 R CB -0.905 29.491 30.300 0.161 0.000 0.855 60 R HN 0.483 nan 8.270 nan 0.000 0.432 61 Y N 1.937 122.253 120.300 0.026 0.000 2.181 61 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 61 Y C 1.887 177.794 175.900 0.012 0.000 1.146 61 Y CA 1.614 59.726 58.100 0.021 0.000 1.164 61 Y CB -0.201 38.271 38.460 0.020 0.000 0.982 61 Y HN 0.104 nan 8.280 nan 0.000 0.515 62 E N -0.363 119.750 120.200 -0.145 0.000 2.110 62 E HA -0.181 4.169 4.350 0.000 0.000 0.193 62 E C 2.186 178.680 176.600 -0.177 0.000 0.988 62 E CA 1.534 57.789 56.400 -0.242 0.000 0.804 62 E CB -0.213 29.437 29.700 -0.085 0.000 0.745 62 E HN 0.581 nan 8.360 nan 0.000 0.458 63 S N 0.108 115.752 115.700 -0.092 0.000 2.562 63 S HA 0.046 4.516 4.470 0.000 0.000 0.221 63 S C 1.899 176.464 174.600 -0.058 0.000 0.975 63 S CA -0.044 58.119 58.200 -0.063 0.000 0.918 63 S CB -0.189 62.993 63.200 -0.029 0.000 0.772 63 S HN 0.132 nan 8.310 nan 0.000 0.531 64 L N 1.822 123.000 121.223 -0.075 0.000 1.994 64 L HA -0.017 4.323 4.340 0.000 0.000 0.208 64 L C 1.600 178.424 176.870 -0.076 0.000 1.071 64 L CA 1.412 56.218 54.840 -0.058 0.000 0.745 64 L CB -1.202 40.831 42.059 -0.045 0.000 0.892 64 L HN 0.502 nan 8.230 nan 0.000 0.431 65 T N -2.200 112.276 114.554 -0.130 0.000 3.400 65 T HA 0.371 4.721 4.350 0.000 0.000 0.364 65 T C -0.498 174.146 174.700 -0.093 0.000 1.636 65 T CA -0.524 61.513 62.100 -0.107 0.000 1.211 65 T CB 0.422 69.213 68.868 -0.129 0.000 1.180 65 T HN 0.284 nan 8.240 nan 0.000 0.730 66 D N 2.225 122.586 120.400 -0.064 0.000 2.879 66 D HA -0.058 4.582 4.640 0.000 0.000 0.129 66 D C -2.272 174.003 176.300 -0.043 0.000 0.980 66 D CA -0.437 53.533 54.000 -0.050 0.000 1.223 66 D CB -0.277 40.490 40.800 -0.055 0.000 0.564 66 D HN 0.323 nan 8.370 nan 0.000 0.551 67 P HA -0.114 nan 4.420 nan 0.000 0.223 67 P C 1.459 178.747 177.300 -0.019 0.000 1.151 67 P CA 1.018 64.105 63.100 -0.022 0.000 0.787 67 P CB 0.000 31.692 31.700 -0.015 0.000 0.788 68 S N 0.543 116.232 115.700 -0.019 0.000 2.440 68 S HA -0.180 4.290 4.470 0.000 0.000 0.240 68 S C 1.945 176.534 174.600 -0.019 0.000 1.014 68 S CA 1.143 59.334 58.200 -0.015 0.000 0.980 68 S CB -1.010 62.182 63.200 -0.012 0.000 0.775 68 S HN 0.187 nan 8.310 nan 0.000 0.499 69 K N 0.853 121.237 120.400 -0.027 0.000 2.147 69 K HA 0.140 4.460 4.320 0.000 0.000 0.205 69 K C 1.124 177.701 176.600 -0.039 0.000 1.049 69 K CA 0.937 57.201 56.287 -0.038 0.000 0.936 69 K CB -0.318 32.152 32.500 -0.050 0.000 0.722 69 K HN 0.433 nan 8.250 nan 0.000 0.446 70 L N 1.108 122.315 121.223 -0.027 0.000 2.715 70 L HA 0.019 4.359 4.340 0.000 0.000 0.238 70 L C 0.436 177.299 176.870 -0.012 0.000 1.212 70 L CA -0.186 54.642 54.840 -0.020 0.000 1.017 70 L CB -0.006 42.048 42.059 -0.009 0.000 1.269 70 L HN 0.033 nan 8.230 nan 0.000 0.452 71 D N -0.154 120.238 120.400 -0.014 0.000 2.317 71 D HA -0.071 4.569 4.640 0.000 0.000 0.211 71 D C 1.801 178.098 176.300 -0.006 0.000 0.966 71 D CA 0.897 54.892 54.000 -0.007 0.000 0.876 71 D CB 0.341 41.137 40.800 -0.006 0.000 0.927 71 D HN 0.325 nan 8.370 nan 0.000 0.519 72 S N -0.787 114.906 115.700 -0.012 0.000 2.582 72 S HA 0.498 4.968 4.470 0.000 0.000 0.234 72 S C 0.803 175.400 174.600 -0.005 0.000 0.961 72 S CA -0.219 57.975 58.200 -0.009 0.000 0.953 72 S CB 0.964 64.153 63.200 -0.018 0.000 0.800 72 S HN 0.163 nan 8.310 nan 0.000 0.471 73 G N 0.911 109.711 108.800 0.000 0.000 1.980 73 G HA2 0.221 4.181 3.960 0.000 0.000 0.198 73 G HA3 0.221 4.181 3.960 0.000 0.000 0.198 73 G C -0.230 174.679 174.900 0.015 0.000 1.587 73 G CA -0.736 44.373 45.100 0.014 0.000 0.975 73 G HN 0.044 nan 8.290 nan 0.000 0.682 74 K N 0.813 121.228 120.400 0.024 0.000 2.186 74 K HA 0.102 4.422 4.320 0.000 0.000 0.202 74 K C 1.098 177.726 176.600 0.045 0.000 1.052 74 K CA 1.011 57.313 56.287 0.025 0.000 0.965 74 K CB 0.212 32.724 32.500 0.019 0.000 0.746 74 K HN 0.596 nan 8.250 nan 0.000 0.457 75 E N 0.833 121.074 120.200 0.068 0.000 2.259 75 E HA 0.127 4.477 4.350 0.000 0.000 0.281 75 E C -1.032 175.693 176.600 0.208 0.000 1.027 75 E CA -0.253 56.212 56.400 0.109 0.000 0.838 75 E CB 0.550 30.283 29.700 0.055 0.000 1.066 75 E HN 0.100 nan 8.360 nan 0.000 0.401 76 L N 6.641 127.981 121.223 0.195 0.000 2.324 76 L HA 0.447 4.787 4.340 0.000 0.000 0.274 76 L C -0.631 176.338 176.870 0.166 0.000 1.012 76 L CA -0.522 54.374 54.840 0.093 0.000 0.859 76 L CB 0.353 42.440 42.059 0.046 0.000 1.224 76 L HN 0.761 nan 8.230 nan 0.000 0.429 77 H N 2.068 121.102 119.070 -0.061 0.000 2.887 77 H HA 0.675 5.231 4.556 0.000 0.000 0.290 77 H C -1.567 173.757 175.328 -0.008 0.000 1.429 77 H CA -0.957 55.101 56.048 0.017 0.000 1.137 77 H CB 1.342 31.138 29.762 0.057 0.000 1.824 77 H HN 0.260 nan 8.280 nan 0.000 0.520 78 I N 1.512 122.092 120.570 0.016 0.000 2.569 78 I HA 0.342 4.512 4.170 0.000 0.000 0.290 78 I C -1.126 175.042 176.117 0.086 0.000 1.088 78 I CA -0.886 60.387 61.300 -0.044 0.000 1.047 78 I CB 1.963 39.961 38.000 -0.002 0.000 1.237 78 I HN 0.491 nan 8.210 nan 0.000 0.421 79 N N 6.730 125.436 118.700 0.010 0.000 2.361 79 N HA 0.666 5.406 4.740 0.000 0.000 0.302 79 N C -1.167 174.270 175.510 -0.122 0.000 1.074 79 N CA -0.542 52.519 53.050 0.019 0.000 0.850 79 N CB 2.543 41.017 38.487 -0.022 0.000 1.228 79 N HN 0.418 nan 8.380 nan 0.000 0.491 80 L N 2.108 123.266 121.223 -0.108 0.000 2.325 80 L HA 0.594 4.934 4.340 0.000 0.000 0.281 80 L C -0.336 176.391 176.870 -0.238 0.000 1.004 80 L CA -0.515 54.253 54.840 -0.120 0.000 0.823 80 L CB 1.216 43.266 42.059 -0.016 0.000 1.236 80 L HN 0.353 nan 8.230 nan 0.000 0.415 81 I N 5.278 125.671 120.570 -0.294 0.000 2.495 81 I HA 0.318 4.488 4.170 0.000 0.000 0.277 81 I C -2.320 173.722 176.117 -0.125 0.000 1.045 81 I CA -1.718 59.387 61.300 -0.324 0.000 1.135 81 I CB 1.803 39.501 38.000 -0.504 0.000 1.241 81 I HN 0.322 nan 8.210 nan 0.000 0.469 82 P HA 0.186 nan 4.420 nan 0.000 0.284 82 P C -1.016 176.291 177.300 0.012 0.000 1.253 82 P CA -0.418 62.684 63.100 0.004 0.000 0.800 82 P CB 1.269 32.993 31.700 0.040 0.000 0.961 83 N N 2.756 121.457 118.700 0.003 0.000 2.581 83 N HA 0.103 4.843 4.740 0.000 0.000 0.279 83 N C 0.532 176.051 175.510 0.014 0.000 1.124 83 N CA -0.343 52.714 53.050 0.012 0.000 0.833 83 N CB 1.028 39.515 38.487 0.001 0.000 1.338 83 N HN 0.150 nan 8.380 nan 0.000 0.533 84 K N 1.542 121.955 120.400 0.022 0.000 2.280 84 K HA -0.114 4.206 4.320 0.000 0.000 0.202 84 K C 0.997 177.610 176.600 0.022 0.000 1.047 84 K CA 1.256 57.556 56.287 0.022 0.000 0.942 84 K CB 0.418 32.931 32.500 0.021 0.000 0.739 84 K HN 0.508 nan 8.250 nan 0.000 0.457 85 Q N 0.660 120.474 119.800 0.023 0.000 2.049 85 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 85 Q C 1.343 177.361 176.000 0.030 0.000 0.971 85 Q CA 1.431 57.250 55.803 0.025 0.000 0.833 85 Q CB 0.152 28.906 28.738 0.026 0.000 0.896 85 Q HN 0.217 nan 8.270 nan 0.000 0.434 86 D N -0.258 120.159 120.400 0.028 0.000 2.347 86 D HA -0.032 4.608 4.640 0.000 0.000 0.215 86 D C -0.090 176.235 176.300 0.042 0.000 0.976 86 D CA 0.234 54.258 54.000 0.040 0.000 0.884 86 D CB 0.053 40.867 40.800 0.024 0.000 0.915 86 D HN 0.108 nan 8.370 nan 0.000 0.526 87 R N 0.906 121.421 120.500 0.025 0.000 3.264 87 R HA -0.163 4.177 4.340 0.000 0.000 0.251 87 R C -1.020 175.278 176.300 -0.004 0.000 0.971 87 R CA 0.879 56.993 56.100 0.023 0.000 0.658 87 R CB -2.131 28.194 30.300 0.041 0.000 1.095 87 R HN 0.321 nan 8.270 nan 0.000 0.443 88 T N -1.619 112.906 114.554 -0.049 0.000 2.876 88 T HA 0.600 4.950 4.350 0.000 0.000 0.289 88 T C -0.491 174.154 174.700 -0.090 0.000 1.014 88 T CA -1.130 60.890 62.100 -0.133 0.000 0.986 88 T CB 2.268 70.990 68.868 -0.243 0.000 1.021 88 T HN 0.161 nan 8.240 nan 0.000 0.458 89 L N 2.457 123.621 121.223 -0.098 0.000 2.294 89 L HA 0.592 4.932 4.340 0.000 0.000 0.283 89 L C -0.342 176.467 176.870 -0.102 0.000 1.015 89 L CA -0.044 54.759 54.840 -0.061 0.000 0.831 89 L CB 1.393 43.460 42.059 0.013 0.000 1.217 89 L HN 0.924 nan 8.230 nan 0.000 0.420 90 T N 6.265 120.749 114.554 -0.116 0.000 2.767 90 T HA 0.517 4.867 4.350 0.000 0.000 0.288 90 T C -0.095 174.532 174.700 -0.121 0.000 0.963 90 T CA -0.018 62.006 62.100 -0.127 0.000 1.019 90 T CB 0.581 69.362 68.868 -0.145 0.000 0.923 90 T HN 0.306 nan 8.240 nan 0.000 0.468 91 I N 4.273 124.790 120.570 -0.089 0.000 2.306 91 I HA 0.260 4.430 4.170 0.000 0.000 0.288 91 I C -0.100 175.958 176.117 -0.097 0.000 1.036 91 I CA -0.271 60.981 61.300 -0.080 0.000 1.221 91 I CB 0.870 38.845 38.000 -0.041 0.000 1.385 91 I HN 0.341 nan 8.210 nan 0.000 0.472 92 V N 5.969 125.805 119.914 -0.130 0.000 2.472 92 V HA 0.583 4.703 4.120 0.000 0.000 0.290 92 V C -0.395 175.599 176.094 -0.167 0.000 1.037 92 V CA -0.596 61.623 62.300 -0.137 0.000 0.908 92 V CB 1.759 33.494 31.823 -0.147 0.000 0.985 92 V HN 0.840 nan 8.190 nan 0.000 0.454 93 D N 0.947 121.239 120.400 -0.179 0.000 2.523 93 D HA 0.521 5.161 4.640 0.000 0.000 0.236 93 D C -0.013 176.137 176.300 -0.251 0.000 1.094 93 D CA -0.476 53.374 54.000 -0.250 0.000 0.942 93 D CB 1.955 42.634 40.800 -0.202 0.000 1.447 93 D HN 0.511 nan 8.370 nan 0.000 0.479 94 T N -1.758 112.611 114.554 -0.308 0.000 3.268 94 T HA 0.554 4.904 4.350 0.000 0.000 0.258 94 T C 0.846 175.436 174.700 -0.183 0.000 0.966 94 T CA -0.520 61.456 62.100 -0.208 0.000 0.952 94 T CB -0.192 68.571 68.868 -0.176 0.000 1.132 94 T HN 0.542 nan 8.240 nan 0.000 0.536 95 G N 0.720 109.404 108.800 -0.193 0.000 2.485 95 G HA2 0.439 4.399 3.960 0.000 0.000 0.260 95 G HA3 0.439 4.399 3.960 0.000 0.000 0.260 95 G C 0.833 175.647 174.900 -0.143 0.000 1.459 95 G CA -0.769 44.223 45.100 -0.180 0.000 1.060 95 G HN 0.413 nan 8.290 nan 0.000 0.546 96 I N -0.179 120.314 120.570 -0.128 0.000 2.676 96 I HA 0.155 4.325 4.170 0.000 0.000 0.259 96 I C 1.375 177.384 176.117 -0.179 0.000 1.194 96 I CA 1.509 62.715 61.300 -0.155 0.000 1.473 96 I CB -0.472 37.469 38.000 -0.098 0.000 1.096 96 I HN 0.881 nan 8.210 nan 0.000 0.443 97 G N 1.022 109.775 108.800 -0.079 0.000 2.757 97 G HA2 -0.225 3.735 3.960 0.000 0.000 0.638 97 G HA3 -0.225 3.735 3.960 0.000 0.000 0.638 97 G C -0.587 174.380 174.900 0.111 0.000 1.344 97 G CA -0.479 44.616 45.100 -0.008 0.000 0.855 97 G HN 0.173 nan 8.290 nan 0.000 0.537 98 M N 1.132 120.787 119.600 0.092 0.000 2.395 98 M HA 0.487 4.967 4.480 0.000 0.000 0.307 98 M C 0.819 177.125 176.300 0.009 0.000 1.091 98 M CA -0.466 54.849 55.300 0.025 0.000 0.919 98 M CB 2.442 34.980 32.600 -0.104 0.000 1.662 98 M HN 1.047 nan 8.290 nan 0.000 0.440 99 T N -1.603 112.863 114.554 -0.146 0.000 2.828 99 T HA 0.255 4.605 4.350 0.000 0.000 0.290 99 T C 0.982 175.527 174.700 -0.258 0.000 1.019 99 T CA -0.637 61.344 62.100 -0.198 0.000 1.031 99 T CB 1.395 70.080 68.868 -0.305 0.000 1.001 99 T HN 0.846 nan 8.240 nan 0.000 0.531 100 K N 0.725 120.874 120.400 -0.419 0.000 2.044 100 K HA -0.194 4.126 4.320 0.000 0.000 0.210 100 K C 2.459 178.853 176.600 -0.344 0.000 1.049 100 K CA 1.602 57.505 56.287 -0.640 0.000 0.927 100 K CB -1.020 30.931 32.500 -0.915 0.000 0.713 100 K HN 0.742 nan 8.250 nan 0.000 0.443 101 A N 1.769 124.441 122.820 -0.246 0.000 1.903 101 A HA -0.261 4.059 4.320 0.000 0.000 0.219 101 A C 1.738 179.217 177.584 -0.174 0.000 1.191 101 A CA 2.318 54.251 52.037 -0.174 0.000 0.638 101 A CB -0.826 18.096 19.000 -0.129 0.000 0.823 101 A HN 0.520 nan 8.150 nan 0.000 0.451 102 D N -0.084 120.202 120.400 -0.189 0.000 2.117 102 D HA -0.115 4.525 4.640 0.000 0.000 0.197 102 D C 1.996 178.151 176.300 -0.242 0.000 0.987 102 D CA 0.806 54.693 54.000 -0.188 0.000 0.829 102 D CB -0.451 40.244 40.800 -0.176 0.000 0.961 102 D HN 0.416 nan 8.370 nan 0.000 0.460 103 L N 0.538 121.606 121.223 -0.259 0.000 1.971 103 L HA -0.220 4.120 4.340 0.000 0.000 0.215 103 L C 2.580 179.270 176.870 -0.300 0.000 1.072 103 L CA 1.240 55.893 54.840 -0.310 0.000 0.758 103 L CB -0.454 41.497 42.059 -0.180 0.000 0.889 103 L HN 0.057 nan 8.230 nan 0.000 0.433 104 I N -0.438 120.006 120.570 -0.210 0.000 2.163 104 I HA -0.335 3.835 4.170 0.000 0.000 0.243 104 I C 2.149 178.189 176.117 -0.128 0.000 1.085 104 I CA 1.564 62.755 61.300 -0.183 0.000 1.347 104 I CB -0.337 37.496 38.000 -0.278 0.000 1.044 104 I HN 0.408 nan 8.210 nan 0.000 0.408 105 N N 0.569 119.195 118.700 -0.124 0.000 2.105 105 N HA -0.132 4.608 4.740 0.000 0.000 0.190 105 N C 1.546 176.989 175.510 -0.112 0.000 1.066 105 N CA 1.271 54.274 53.050 -0.078 0.000 0.861 105 N CB -0.409 38.036 38.487 -0.070 0.000 1.048 105 N HN 0.220 nan 8.380 nan 0.000 0.442 106 N N 0.308 118.916 118.700 -0.154 0.000 2.111 106 N HA -0.172 4.568 4.740 0.000 0.000 0.197 106 N C 0.693 176.052 175.510 -0.251 0.000 1.011 106 N CA 1.118 54.059 53.050 -0.181 0.000 0.880 106 N CB -0.010 38.352 38.487 -0.210 0.000 1.031 106 N HN 0.094 nan 8.380 nan 0.000 0.444 107 L N -0.500 120.474 121.223 -0.417 0.000 2.685 107 L HA 0.335 4.675 4.340 0.000 0.000 0.233 107 L C 0.804 177.570 176.870 -0.174 0.000 1.173 107 L CA -0.029 54.463 54.840 -0.580 0.000 0.961 107 L CB 0.285 41.547 42.059 -1.328 0.000 1.217 107 L HN 0.027 nan 8.230 nan 0.000 0.478 114 G N 1.533 110.374 108.800 0.069 0.000 2.534 114 G HA2 0.099 4.059 3.960 0.000 0.000 0.217 114 G HA3 0.099 4.059 3.960 0.000 0.000 0.217 114 G C 1.149 176.087 174.900 0.065 0.000 1.128 114 G CA 1.499 46.676 45.100 0.128 0.000 0.784 114 G HN 0.543 nan 8.290 nan 0.000 0.542 115 T N 0.730 115.295 114.554 0.018 0.000 2.812 115 T HA -0.017 4.333 4.350 0.000 0.000 0.264 115 T C 2.345 177.025 174.700 -0.033 0.000 1.042 115 T CA 1.076 63.176 62.100 0.001 0.000 1.140 115 T CB -0.043 68.801 68.868 -0.039 0.000 0.870 115 T HN 0.289 nan 8.240 nan 0.000 0.445 116 K N 1.288 121.659 120.400 -0.048 0.000 2.007 116 K HA 0.101 4.421 4.320 0.000 0.000 0.206 116 K C 2.772 179.296 176.600 -0.127 0.000 1.047 116 K CA 1.045 57.288 56.287 -0.073 0.000 0.937 116 K CB -0.425 32.052 32.500 -0.039 0.000 0.718 116 K HN 0.244 nan 8.250 nan 0.000 0.438 117 A N 2.096 124.852 122.820 -0.108 0.000 1.870 117 A HA -0.269 4.051 4.320 0.000 0.000 0.219 117 A C 2.027 179.313 177.584 -0.497 0.000 1.224 117 A CA 1.961 53.906 52.037 -0.154 0.000 0.650 117 A CB -1.150 17.880 19.000 0.050 0.000 0.836 117 A HN 0.380 nan 8.150 nan 0.000 0.454 118 F N 0.506 119.765 119.950 -1.152 0.000 2.135 118 F HA -0.293 4.233 4.527 -0.001 0.000 0.300 118 F C 2.329 177.763 175.800 -0.610 0.000 1.074 118 F CA 2.252 59.407 58.000 -1.407 0.000 1.262 118 F CB -0.267 38.221 39.000 -0.853 0.000 1.013 118 F HN 0.208 nan 8.300 nan 0.000 0.489 119 M N -0.888 118.432 119.600 -0.466 0.000 2.193 119 M HA -0.108 4.372 4.480 0.000 0.000 0.265 119 M C 1.936 178.051 176.300 -0.309 0.000 1.071 119 M CA 1.355 56.404 55.300 -0.418 0.000 1.140 119 M CB -1.207 31.246 32.600 -0.245 0.000 1.369 119 M HN 0.087 nan 8.290 nan 0.000 0.423 120 E N 0.813 120.875 120.200 -0.230 0.000 2.338 120 E HA -0.043 4.307 4.350 0.000 0.000 0.197 120 E C 1.947 178.475 176.600 -0.120 0.000 1.007 120 E CA 1.049 57.365 56.400 -0.139 0.000 0.849 120 E CB -0.020 29.631 29.700 -0.083 0.000 0.774 120 E HN 0.491 nan 8.360 nan 0.000 0.506 121 A N 0.095 122.801 122.820 -0.190 0.000 1.911 121 A HA 0.037 4.357 4.320 0.000 0.000 0.212 121 A C 1.967 179.461 177.584 -0.149 0.000 1.189 121 A CA 0.228 52.221 52.037 -0.074 0.000 0.639 121 A CB -0.261 18.806 19.000 0.112 0.000 0.839 121 A HN 0.168 nan 8.150 nan 0.000 0.449 122 L N -0.191 120.814 121.223 -0.364 0.000 2.261 122 L HA -0.208 4.132 4.340 0.000 0.000 0.216 122 L C 2.576 179.328 176.870 -0.197 0.000 1.114 122 L CA 0.805 55.433 54.840 -0.355 0.000 0.777 122 L CB -0.241 41.469 42.059 -0.582 0.000 0.910 122 L HN 0.363 nan 8.230 nan 0.000 0.440 123 Q N -0.361 119.342 119.800 -0.162 0.000 2.123 123 Q HA -0.029 4.311 4.340 0.000 0.000 0.199 123 Q C 1.849 177.815 176.000 -0.057 0.000 0.966 123 Q CA 1.423 57.167 55.803 -0.098 0.000 0.845 123 Q CB -0.234 28.453 28.738 -0.084 0.000 0.907 123 Q HN 0.435 nan 8.270 nan 0.000 0.439 124 A N -0.872 121.922 122.820 -0.044 0.000 2.462 124 A HA 0.517 4.837 4.320 0.000 0.000 0.261 124 A C 0.966 178.552 177.584 0.004 0.000 1.323 124 A CA 0.515 52.545 52.037 -0.011 0.000 0.913 124 A CB -0.318 18.684 19.000 0.004 0.000 1.028 124 A HN 0.317 nan 8.150 nan 0.000 0.511 125 G N -1.907 106.890 108.800 -0.004 0.000 2.134 125 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 125 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 125 G C 0.394 175.313 174.900 0.032 0.000 0.993 125 G CA 0.119 45.228 45.100 0.015 0.000 0.669 125 G HN 1.523 nan 8.290 nan 0.000 0.519 126 A N -0.039 122.796 122.820 0.025 0.000 2.271 126 A HA 0.748 5.068 4.320 0.000 0.000 0.288 126 A C 0.454 178.054 177.584 0.026 0.000 1.094 126 A CA 0.472 52.547 52.037 0.064 0.000 0.828 126 A CB 0.720 19.792 19.000 0.120 0.000 1.091 126 A HN 0.845 nan 8.150 nan 0.000 0.493 127 D N -1.129 119.314 120.400 0.073 0.000 2.758 127 D HA 0.322 4.962 4.640 0.000 0.000 0.279 127 D C 0.573 176.899 176.300 0.044 0.000 1.111 127 D CA -0.513 53.499 54.000 0.020 0.000 1.109 127 D CB 0.458 41.310 40.800 0.086 0.000 1.428 127 D HN 0.260 nan 8.370 nan 0.000 0.586 128 I N 0.393 120.859 120.570 -0.173 0.000 2.676 128 I HA -0.186 3.984 4.170 0.000 0.000 0.259 128 I C 2.192 178.316 176.117 0.013 0.000 1.194 128 I CA 1.080 62.315 61.300 -0.110 0.000 1.473 128 I CB -0.251 37.376 38.000 -0.623 0.000 1.096 128 I HN 0.376 nan 8.210 nan 0.000 0.443 129 S N 0.877 116.603 115.700 0.043 0.000 2.507 129 S HA -0.071 4.399 4.470 0.000 0.000 0.235 129 S C 1.711 176.356 174.600 0.076 0.000 0.988 129 S CA 0.698 58.958 58.200 0.099 0.000 0.944 129 S CB -0.349 62.947 63.200 0.160 0.000 0.762 129 S HN 0.457 nan 8.310 nan 0.000 0.526 130 M N 0.658 120.348 119.600 0.150 0.000 2.494 130 M HA 0.354 4.834 4.480 0.000 0.000 0.232 130 M C 1.746 178.108 176.300 0.104 0.000 1.137 130 M CA 0.073 55.463 55.300 0.151 0.000 1.012 130 M CB -0.429 32.325 32.600 0.257 0.000 1.567 130 M HN 0.330 nan 8.290 nan 0.000 0.486 131 I N 1.049 121.590 120.570 -0.049 0.000 2.194 131 I HA -0.239 3.931 4.170 0.000 0.000 0.246 131 I C 2.130 178.091 176.117 -0.261 0.000 1.093 131 I CA 1.806 62.811 61.300 -0.492 0.000 1.355 131 I CB -0.124 37.637 38.000 -0.398 0.000 1.046 131 I HN 0.357 nan 8.210 nan 0.000 0.413 132 G N -0.257 108.462 108.800 -0.134 0.000 2.448 132 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 132 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 132 G C 1.381 176.205 174.900 -0.127 0.000 1.127 132 G CA 0.409 45.449 45.100 -0.100 0.000 0.766 132 G HN 0.567 nan 8.290 nan 0.000 0.552 133 Q N -0.892 118.789 119.800 -0.199 0.000 2.541 133 Q HA 0.109 4.449 4.340 0.000 0.000 0.215 133 Q C 0.511 176.176 176.000 -0.557 0.000 0.977 133 Q CA 0.376 55.958 55.803 -0.369 0.000 0.934 133 Q CB -0.076 28.372 28.738 -0.482 0.000 0.988 133 Q HN 0.634 nan 8.270 nan 0.000 0.521 134 F N -1.474 118.417 119.950 -0.098 0.000 2.775 134 F HA 0.305 4.833 4.527 0.002 0.000 0.313 134 F C 1.232 176.991 175.800 -0.070 0.000 1.121 134 F CA -0.117 57.836 58.000 -0.078 0.000 1.206 134 F CB 1.415 40.342 39.000 -0.122 0.000 1.052 134 F HN 0.084 nan 8.300 nan 0.000 0.524 135 G N 0.822 109.654 108.800 0.055 0.000 2.189 135 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 135 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 135 G C 0.609 175.548 174.900 0.066 0.000 0.975 135 G CA 0.705 45.832 45.100 0.045 0.000 0.644 135 G HN 0.639 nan 8.290 nan 0.000 0.537 136 V N -1.997 117.955 119.914 0.063 0.000 2.940 136 V HA 0.726 4.846 4.120 0.000 0.000 0.366 136 V C 1.867 178.043 176.094 0.137 0.000 1.353 136 V CA 0.832 63.224 62.300 0.153 0.000 1.232 136 V CB -0.051 31.852 31.823 0.133 0.000 1.278 136 V HN 0.762 nan 8.190 nan 0.000 0.546 137 G N 0.886 109.709 108.800 0.037 0.000 2.442 137 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 137 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 137 G C 1.126 176.027 174.900 0.002 0.000 1.141 137 G CA 1.323 46.423 45.100 -0.001 0.000 0.763 137 G HN 0.612 nan 8.290 nan 0.000 0.554 138 F N 1.184 121.035 119.950 -0.164 0.000 2.082 138 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 138 F C 2.291 177.928 175.800 -0.272 0.000 1.091 138 F CA 1.739 59.544 58.000 -0.325 0.000 1.230 138 F CB -0.426 38.207 39.000 -0.612 0.000 0.983 138 F HN 0.249 nan 8.300 nan 0.000 0.485 139 Y N 0.528 120.795 120.300 -0.055 0.000 2.639 139 Y HA -0.093 4.458 4.550 0.003 0.000 0.297 139 Y C 2.760 178.641 175.900 -0.030 0.000 1.151 139 Y CA 0.834 58.929 58.100 -0.007 0.000 1.335 139 Y CB -1.156 37.352 38.460 0.081 0.000 0.994 139 Y HN 0.245 nan 8.280 nan 0.000 0.548 140 S N -0.282 115.409 115.700 -0.013 0.000 2.447 140 S HA -0.184 4.286 4.470 0.000 0.000 0.233 140 S C 2.259 176.779 174.600 -0.134 0.000 1.006 140 S CA 0.587 58.779 58.200 -0.015 0.000 0.957 140 S CB -0.603 62.603 63.200 0.011 0.000 0.773 140 S HN 0.388 nan 8.310 nan 0.000 0.507 141 A N 0.534 123.133 122.820 -0.369 0.000 2.093 141 A HA -0.085 4.235 4.320 0.000 0.000 0.222 141 A C 1.770 178.979 177.584 -0.624 0.000 1.162 141 A CA 1.418 53.066 52.037 -0.649 0.000 0.655 141 A CB -1.045 17.412 19.000 -0.905 0.000 0.805 141 A HN 0.679 nan 8.150 nan 0.000 0.461 142 Y N -0.499 119.670 120.300 -0.218 0.000 2.544 142 Y HA 0.112 4.663 4.550 0.001 0.000 0.286 142 Y C 1.909 177.758 175.900 -0.085 0.000 1.141 142 Y CA 0.498 58.528 58.100 -0.117 0.000 1.299 142 Y CB -0.280 38.157 38.460 -0.040 0.000 1.030 142 Y HN 0.213 nan 8.280 nan 0.000 0.543 143 L N -0.715 120.509 121.223 0.003 0.000 2.081 143 L HA -0.221 4.119 4.340 0.000 0.000 0.212 143 L C 1.874 178.723 176.870 -0.035 0.000 1.080 143 L CA 1.616 56.468 54.840 0.019 0.000 0.754 143 L CB -0.605 41.491 42.059 0.062 0.000 0.893 143 L HN 0.241 nan 8.230 nan 0.000 0.433 144 V N -5.246 114.547 119.914 -0.201 0.000 3.562 144 V HA 0.488 4.608 4.120 0.000 0.000 0.270 144 V C 0.698 176.680 176.094 -0.187 0.000 1.418 144 V CA 0.019 62.199 62.300 -0.200 0.000 1.033 144 V CB -0.074 31.468 31.823 -0.468 0.000 0.820 144 V HN 0.129 nan 8.190 nan 0.000 0.441 145 A N 1.536 124.203 122.820 -0.255 0.000 2.318 145 A HA 0.633 4.954 4.320 0.000 0.000 0.324 145 A C 1.030 178.579 177.584 -0.059 0.000 1.170 145 A CA 0.174 52.086 52.037 -0.208 0.000 0.810 145 A CB 1.185 19.954 19.000 -0.385 0.000 1.198 145 A HN 0.496 nan 8.150 nan 0.000 0.484 146 E N 2.178 122.396 120.200 0.029 0.000 2.106 146 E HA -0.085 4.265 4.350 0.000 0.000 0.192 146 E C 0.517 177.206 176.600 0.148 0.000 0.984 146 E CA 1.172 57.630 56.400 0.098 0.000 0.806 146 E CB 0.092 29.837 29.700 0.074 0.000 0.750 146 E HN 0.495 nan 8.360 nan 0.000 0.458 147 K N 0.539 121.007 120.400 0.113 0.000 2.501 147 K HA 0.394 4.714 4.320 0.000 0.000 0.252 147 K C -1.857 174.858 176.600 0.192 0.000 0.934 147 K CA -0.726 55.648 56.287 0.144 0.000 0.797 147 K CB 2.580 35.057 32.500 -0.038 0.000 1.270 147 K HN -0.026 nan 8.250 nan 0.000 0.431 148 V N 2.780 122.826 119.914 0.219 0.000 2.495 148 V HA 0.484 4.604 4.120 0.000 0.000 0.298 148 V C -0.637 175.704 176.094 0.411 0.000 1.031 148 V CA -0.645 61.796 62.300 0.235 0.000 0.871 148 V CB 1.858 33.730 31.823 0.081 0.000 0.988 148 V HN 0.900 nan 8.190 nan 0.000 0.432 149 T N 3.562 118.346 114.554 0.382 0.000 2.829 149 T HA 0.654 5.004 4.350 0.000 0.000 0.280 149 T C -0.568 174.335 174.700 0.337 0.000 0.999 149 T CA -0.543 61.789 62.100 0.387 0.000 0.983 149 T CB 1.846 70.913 68.868 0.331 0.000 0.968 149 T HN 0.348 nan 8.240 nan 0.000 0.446 150 V N 4.003 124.154 119.914 0.394 0.000 2.357 150 V HA 0.419 4.539 4.120 0.000 0.000 0.281 150 V C -0.486 175.715 176.094 0.178 0.000 1.015 150 V CA -0.759 61.676 62.300 0.225 0.000 0.827 150 V CB 0.754 32.640 31.823 0.106 0.000 1.018 150 V HN 0.779 nan 8.190 nan 0.000 0.432 151 I N 3.884 124.523 120.570 0.115 0.000 2.396 151 I HA 0.635 4.805 4.170 0.000 0.000 0.292 151 I C 0.423 176.577 176.117 0.062 0.000 0.999 151 I CA 0.510 61.870 61.300 0.101 0.000 1.310 151 I CB 1.866 39.913 38.000 0.077 0.000 1.404 151 I HN 0.630 nan 8.210 nan 0.000 0.496 152 T N 4.796 119.399 114.554 0.083 0.000 2.923 152 T HA 0.622 4.972 4.350 0.000 0.000 0.311 152 T C -1.436 173.323 174.700 0.097 0.000 1.183 152 T CA -0.783 61.352 62.100 0.060 0.000 1.020 152 T CB 1.045 69.933 68.868 0.032 0.000 1.165 152 T HN 0.486 nan 8.240 nan 0.000 0.482 153 K N 2.771 123.214 120.400 0.073 0.000 2.668 153 K HA 0.387 4.707 4.320 0.000 0.000 0.246 153 K C -1.430 175.221 176.600 0.085 0.000 0.976 153 K CA -0.711 55.630 56.287 0.090 0.000 0.902 153 K CB 0.553 33.080 32.500 0.045 0.000 1.172 153 K HN 0.699 nan 8.250 nan 0.000 0.452 154 H N 3.272 122.362 119.070 0.033 0.000 2.472 154 H HA 0.309 4.865 4.556 0.000 0.000 0.335 154 H C 0.248 175.587 175.328 0.019 0.000 1.136 154 H CA -0.104 55.951 56.048 0.012 0.000 1.264 154 H CB 1.520 31.285 29.762 0.005 0.000 1.486 154 H HN 0.652 nan 8.280 nan 0.000 0.517 155 N N 1.599 120.206 118.700 -0.156 0.000 2.192 155 N HA -0.151 4.589 4.740 0.000 0.000 0.188 155 N C -0.314 175.309 175.510 0.188 0.000 1.013 155 N CA 1.289 54.345 53.050 0.011 0.000 0.863 155 N CB 0.102 38.531 38.487 -0.097 0.000 0.990 155 N HN 0.601 nan 8.380 nan 0.000 0.430 156 D N 0.461 121.120 120.400 0.431 0.000 3.133 156 D HA 0.249 4.889 4.640 0.000 0.000 0.288 156 D C -0.424 175.951 176.300 0.125 0.000 1.346 156 D CA -0.121 53.996 54.000 0.195 0.000 0.934 156 D CB 0.501 41.371 40.800 0.117 0.000 1.042 156 D HN 0.038 nan 8.370 nan 0.000 0.506 157 D N 0.275 120.764 120.400 0.149 0.000 2.913 157 D HA 0.056 4.696 4.640 0.000 0.000 0.293 157 D C -0.755 175.646 176.300 0.169 0.000 1.238 157 D CA -0.385 53.712 54.000 0.162 0.000 0.738 157 D CB 1.048 41.948 40.800 0.167 0.000 1.254 157 D HN -0.016 nan 8.370 nan 0.000 0.429 158 E N -0.174 120.141 120.200 0.192 0.000 2.561 158 E HA 0.436 4.786 4.350 0.000 0.000 0.254 158 E C -0.209 176.408 176.600 0.027 0.000 1.213 158 E CA -0.761 55.664 56.400 0.041 0.000 0.995 158 E CB 0.880 30.524 29.700 -0.092 0.000 1.233 158 E HN 0.276 nan 8.360 nan 0.000 0.556 159 Q N 0.256 119.996 119.800 -0.100 0.000 2.293 159 Q HA 0.217 4.557 4.340 0.000 0.000 0.251 159 Q C -1.674 174.190 176.000 -0.227 0.000 0.930 159 Q CA -0.049 55.722 55.803 -0.052 0.000 0.893 159 Q CB 0.454 29.170 28.738 -0.036 0.000 1.215 159 Q HN 0.484 nan 8.270 nan 0.000 0.425 160 Y N 0.850 121.183 120.300 0.056 0.000 2.512 160 Y HA 0.675 5.226 4.550 0.001 0.000 0.348 160 Y C -0.583 175.377 175.900 0.100 0.000 0.990 160 Y CA -0.841 57.305 58.100 0.076 0.000 1.033 160 Y CB 2.458 40.963 38.460 0.075 0.000 1.259 160 Y HN 0.743 nan 8.280 nan 0.000 0.461 161 A N 2.295 125.285 122.820 0.284 0.000 2.331 161 A HA 0.618 4.939 4.320 0.000 0.000 0.320 161 A C -1.850 175.939 177.584 0.341 0.000 1.138 161 A CA -0.548 51.643 52.037 0.256 0.000 0.790 161 A CB 0.559 19.662 19.000 0.171 0.000 1.206 161 A HN 0.846 nan 8.150 nan 0.000 0.470 162 W N 1.521 122.896 121.300 0.126 0.000 2.706 162 W HA 0.704 5.363 4.660 -0.002 0.000 0.346 162 W C -0.414 176.203 176.519 0.164 0.000 1.071 162 W CA -0.259 57.165 57.345 0.131 0.000 1.206 162 W CB 1.276 30.761 29.460 0.041 0.000 1.413 162 W HN 0.785 nan 8.180 nan 0.000 0.542 163 E N 2.562 122.498 120.200 -0.440 0.000 2.390 163 E HA 0.478 4.828 4.350 0.000 0.000 0.280 163 E C -1.870 174.371 176.600 -0.599 0.000 0.992 163 E CA -0.643 55.575 56.400 -0.303 0.000 0.790 163 E CB 2.119 31.788 29.700 -0.052 0.000 1.248 163 E HN 0.292 nan 8.360 nan 0.000 0.447 164 S N 1.000 116.589 115.700 -0.186 0.000 2.579 164 S HA 0.272 4.742 4.470 0.000 0.000 0.290 164 S C -1.215 173.538 174.600 0.255 0.000 1.123 164 S CA -0.498 57.706 58.200 0.007 0.000 0.894 164 S CB 1.380 64.638 63.200 0.096 0.000 1.095 164 S HN 0.307 nan 8.310 nan 0.000 0.450 165 S N 3.011 118.823 115.700 0.186 0.000 2.537 165 S HA 0.655 5.125 4.470 0.000 0.000 0.246 165 S C 0.899 175.596 174.600 0.162 0.000 1.036 165 S CA 0.180 58.509 58.200 0.215 0.000 1.041 165 S CB -0.271 62.995 63.200 0.110 0.000 0.799 165 S HN 1.761 nan 8.310 nan 0.000 0.456 166 A N 1.319 124.222 122.820 0.138 0.000 5.821 166 A HA 0.116 4.436 4.320 0.000 0.000 0.282 166 A C 1.381 179.032 177.584 0.111 0.000 2.032 166 A CA 0.577 52.633 52.037 0.032 0.000 0.715 166 A CB -1.804 17.076 19.000 -0.200 0.000 1.178 166 A HN 1.859 nan 8.150 nan 0.000 0.370 167 G N -2.140 106.695 108.800 0.057 0.000 2.168 167 G HA2 0.331 4.291 3.960 0.000 0.000 0.257 167 G HA3 0.331 4.291 3.960 0.000 0.000 0.257 167 G C 1.363 176.331 174.900 0.114 0.000 0.997 167 G CA 1.060 46.201 45.100 0.068 0.000 0.708 167 G HN 3.196 nan 8.290 nan 0.000 0.520 168 G N -2.273 106.662 108.800 0.224 0.000 2.194 168 G HA2 0.162 4.122 3.960 0.000 0.000 0.236 168 G HA3 0.162 4.122 3.960 0.000 0.000 0.236 168 G C 0.594 175.680 174.900 0.310 0.000 0.987 168 G CA 1.300 46.582 45.100 0.303 0.000 0.635 168 G HN 2.489 nan 8.290 nan 0.000 0.520 169 S N -0.369 115.450 115.700 0.199 0.000 2.671 169 S HA 0.931 5.401 4.470 0.000 0.000 0.299 169 S C -0.533 173.940 174.600 -0.213 0.000 1.116 169 S CA -0.336 57.793 58.200 -0.119 0.000 0.912 169 S CB 2.505 65.616 63.200 -0.147 0.000 1.130 169 S HN 1.571 nan 8.310 nan 0.000 0.501 170 F N -1.155 118.475 119.950 -0.533 0.000 2.650 170 F HA 0.897 5.423 4.527 -0.002 0.000 0.320 170 F C -0.364 175.223 175.800 -0.356 0.000 1.091 170 F CA -0.807 56.832 58.000 -0.601 0.000 0.962 170 F CB 1.343 39.760 39.000 -0.972 0.000 1.363 170 F HN 0.795 nan 8.300 nan 0.000 0.482 171 T N -0.800 113.624 114.554 -0.217 0.000 2.908 171 T HA 0.822 5.172 4.350 0.000 0.000 0.290 171 T C -1.418 173.308 174.700 0.044 0.000 1.034 171 T CA -0.816 61.250 62.100 -0.057 0.000 1.010 171 T CB 1.699 70.535 68.868 -0.054 0.000 1.068 171 T HN 0.751 nan 8.240 nan 0.000 0.481 172 V N 2.572 122.610 119.914 0.208 0.000 2.623 172 V HA 0.726 4.846 4.120 0.000 0.000 0.304 172 V C -0.341 175.908 176.094 0.259 0.000 1.054 172 V CA -1.034 61.430 62.300 0.273 0.000 0.882 172 V CB 1.667 33.675 31.823 0.308 0.000 1.002 172 V HN 1.157 nan 8.190 nan 0.000 0.424 173 R N 1.190 121.842 120.500 0.253 0.000 2.725 173 R HA 0.711 5.051 4.340 0.000 0.000 0.277 173 R C -0.320 176.095 176.300 0.192 0.000 0.987 173 R CA -0.675 55.546 56.100 0.203 0.000 0.901 173 R CB 1.663 32.028 30.300 0.108 0.000 1.207 173 R HN 0.638 nan 8.270 nan 0.000 0.463 174 T N -0.547 114.033 114.554 0.042 0.000 2.940 174 T HA -0.003 4.347 4.350 0.000 0.000 0.309 174 T C 0.268 174.904 174.700 -0.107 0.000 1.056 174 T CA -0.339 61.601 62.100 -0.266 0.000 1.137 174 T CB 0.664 69.297 68.868 -0.391 0.000 0.976 174 T HN 0.575 nan 8.240 nan 0.000 0.547 178 E N 1.015 121.219 120.200 0.006 0.000 2.291 178 E HA -0.115 4.235 4.350 0.000 0.000 0.181 178 E C -2.115 174.491 176.600 0.011 0.000 1.480 178 E CA 0.571 56.978 56.400 0.012 0.000 0.674 178 E CB -0.876 28.834 29.700 0.018 0.000 1.108 178 E HN 0.314 nan 8.360 nan 0.000 0.357 179 P HA -0.019 nan 4.420 nan 0.000 0.266 179 P C 0.280 177.588 177.300 0.013 0.000 1.215 179 P CA 0.413 63.517 63.100 0.007 0.000 0.763 179 P CB 0.301 32.004 31.700 0.004 0.000 0.806 180 M N 1.695 121.303 119.600 0.013 0.000 2.267 180 M HA 0.594 5.074 4.480 0.000 0.000 0.303 180 M C 1.025 177.332 176.300 0.012 0.000 1.164 180 M CA -0.472 54.837 55.300 0.015 0.000 1.060 180 M CB 0.272 32.878 32.600 0.010 0.000 1.455 180 M HN 0.204 nan 8.290 nan 0.000 0.483 181 G N 0.014 108.822 108.800 0.012 0.000 2.570 181 G HA2 0.263 4.223 3.960 0.000 0.000 0.276 181 G HA3 0.263 4.223 3.960 0.000 0.000 0.276 181 G C -0.544 174.351 174.900 -0.008 0.000 1.346 181 G CA -0.792 44.312 45.100 0.006 0.000 1.034 181 G HN 0.842 nan 8.290 nan 0.000 0.512 182 R N -0.342 120.144 120.500 -0.022 0.000 2.566 182 R HA 0.376 4.716 4.340 0.000 0.000 0.273 182 R C 0.603 176.868 176.300 -0.059 0.000 0.981 182 R CA 1.554 57.625 56.100 -0.048 0.000 1.091 182 R CB -0.468 29.787 30.300 -0.074 0.000 0.924 182 R HN 1.198 nan 8.270 nan 0.000 0.411 183 G N 1.298 110.060 108.800 -0.063 0.000 2.346 183 G HA2 -0.008 3.952 3.960 0.000 0.000 0.294 183 G HA3 -0.008 3.952 3.960 0.000 0.000 0.294 183 G C -1.443 173.424 174.900 -0.055 0.000 1.294 183 G CA -0.647 44.407 45.100 -0.076 0.000 0.962 183 G HN 0.585 nan 8.290 nan 0.000 0.508 184 T N 0.288 114.799 114.554 -0.072 0.000 2.916 184 T HA 0.659 5.009 4.350 0.000 0.000 0.298 184 T C -0.667 173.998 174.700 -0.058 0.000 1.031 184 T CA -0.558 61.508 62.100 -0.058 0.000 0.993 184 T CB 2.040 70.862 68.868 -0.076 0.000 1.045 184 T HN 0.592 nan 8.240 nan 0.000 0.454 185 K N 2.240 122.621 120.400 -0.031 0.000 2.483 185 K HA 0.604 4.924 4.320 0.000 0.000 0.256 185 K C -1.156 175.440 176.600 -0.007 0.000 0.961 185 K CA -0.518 55.750 56.287 -0.033 0.000 0.873 185 K CB 1.188 33.677 32.500 -0.018 0.000 1.107 185 K HN 0.345 nan 8.250 nan 0.000 0.432 186 V N 6.315 126.217 119.914 -0.019 0.000 2.334 186 V HA 0.335 4.455 4.120 0.000 0.000 0.267 186 V C -0.027 176.049 176.094 -0.031 0.000 1.040 186 V CA -0.618 61.689 62.300 0.012 0.000 0.866 186 V CB 0.571 32.404 31.823 0.016 0.000 1.019 186 V HN 0.652 nan 8.190 nan 0.000 0.468 187 I N 6.407 126.970 120.570 -0.012 0.000 2.304 187 I HA 0.354 4.524 4.170 0.000 0.000 0.291 187 I C -0.352 175.674 176.117 -0.151 0.000 1.018 187 I CA -0.303 60.934 61.300 -0.106 0.000 1.260 187 I CB 1.073 39.013 38.000 -0.100 0.000 1.390 187 I HN 0.381 nan 8.210 nan 0.000 0.475 188 L N 6.848 127.938 121.223 -0.222 0.000 2.255 188 L HA 0.327 4.667 4.340 0.000 0.000 0.289 188 L C -0.490 176.225 176.870 -0.259 0.000 1.046 188 L CA -0.671 54.034 54.840 -0.224 0.000 0.816 188 L CB 0.083 41.978 42.059 -0.273 0.000 1.197 188 L HN 0.516 nan 8.230 nan 0.000 0.427 189 H N 3.848 122.877 119.070 -0.069 0.000 2.846 189 H HA 0.343 4.899 4.556 -0.000 0.000 0.278 189 H C -0.185 175.112 175.328 -0.051 0.000 1.117 189 H CA -0.348 55.678 56.048 -0.036 0.000 1.406 189 H CB 0.281 30.039 29.762 -0.006 0.000 1.445 189 H HN 0.419 nan 8.280 nan 0.000 0.469 190 L N 2.781 124.025 121.223 0.035 0.000 2.439 190 L HA 0.150 4.490 4.340 0.000 0.000 0.269 190 L C 0.744 177.637 176.870 0.039 0.000 1.179 190 L CA -0.416 54.429 54.840 0.007 0.000 0.828 190 L CB 0.548 42.621 42.059 0.024 0.000 1.106 190 L HN 0.529 nan 8.230 nan 0.000 0.467 191 K N 1.687 122.105 120.400 0.029 0.000 2.469 191 K HA -0.068 4.252 4.320 0.000 0.000 0.274 191 K C 1.168 177.797 176.600 0.048 0.000 0.983 191 K CA 0.111 56.425 56.287 0.045 0.000 0.974 191 K CB 0.617 33.146 32.500 0.048 0.000 0.913 191 K HN 0.668 nan 8.250 nan 0.000 0.493 192 E N 1.648 121.875 120.200 0.044 0.000 2.204 192 E HA -0.212 4.138 4.350 0.000 0.000 0.195 192 E C 0.388 177.007 176.600 0.033 0.000 0.990 192 E CA 1.597 58.020 56.400 0.038 0.000 0.821 192 E CB 0.021 29.741 29.700 0.034 0.000 0.750 192 E HN 0.617 nan 8.360 nan 0.000 0.477 193 D N 0.232 120.654 120.400 0.038 0.000 2.319 193 D HA -0.066 4.574 4.640 0.000 0.000 0.230 193 D C 0.681 176.999 176.300 0.031 0.000 1.094 193 D CA 0.105 54.123 54.000 0.031 0.000 0.856 193 D CB 0.169 40.992 40.800 0.038 0.000 0.915 193 D HN 0.100 nan 8.370 nan 0.000 0.517 194 Q N 0.122 119.952 119.800 0.050 0.000 2.182 194 Q HA 0.118 4.458 4.340 0.000 0.000 0.270 194 Q C 0.794 176.831 176.000 0.061 0.000 0.861 194 Q CA 0.161 56.017 55.803 0.089 0.000 1.098 194 Q CB 0.685 29.541 28.738 0.197 0.000 1.188 194 Q HN 0.447 nan 8.270 nan 0.000 0.464 195 T N -2.939 111.615 114.554 -0.000 0.000 3.118 195 T HA -0.084 4.266 4.350 0.000 0.000 0.260 195 T C 1.485 176.148 174.700 -0.062 0.000 1.139 195 T CA 0.674 62.773 62.100 -0.001 0.000 1.085 195 T CB 0.045 68.914 68.868 0.003 0.000 0.934 195 T HN 0.488 nan 8.240 nan 0.000 0.518 196 E N 0.812 120.900 120.200 -0.187 0.000 2.160 196 E HA -0.235 4.115 4.350 0.000 0.000 0.195 196 E C 0.835 177.256 176.600 -0.299 0.000 0.991 196 E CA 1.092 57.318 56.400 -0.290 0.000 0.810 196 E CB -0.860 28.578 29.700 -0.437 0.000 0.742 196 E HN 0.664 nan 8.360 nan 0.000 0.466 197 Y N 0.877 121.214 120.300 0.063 0.000 2.519 197 Y HA 0.160 4.710 4.550 0.000 0.000 0.311 197 Y C 1.496 177.432 175.900 0.060 0.000 1.207 197 Y CA 0.294 58.447 58.100 0.090 0.000 1.289 197 Y CB -0.120 38.458 38.460 0.196 0.000 1.059 197 Y HN 0.064 nan 8.280 nan 0.000 0.507 198 L N -0.890 120.391 121.223 0.096 0.000 2.556 198 L HA 0.148 4.489 4.340 0.000 0.000 0.226 198 L C 0.524 177.421 176.870 0.045 0.000 1.089 198 L CA 0.120 55.002 54.840 0.069 0.000 0.864 198 L CB 0.086 42.172 42.059 0.044 0.000 1.067 198 L HN 0.088 nan 8.230 nan 0.000 0.477 199 E N 0.974 121.186 120.200 0.021 0.000 2.373 199 E HA -0.054 4.296 4.350 0.000 0.000 0.267 199 E C 0.600 177.215 176.600 0.025 0.000 1.032 199 E CA -0.107 56.299 56.400 0.010 0.000 0.889 199 E CB 1.265 30.955 29.700 -0.018 0.000 0.984 199 E HN 0.119 nan 8.360 nan 0.000 0.425 200 E N 3.568 123.782 120.200 0.023 0.000 2.107 200 E HA -0.188 4.162 4.350 0.000 0.000 0.191 200 E C 1.837 178.448 176.600 0.020 0.000 0.982 200 E CA 0.725 57.143 56.400 0.029 0.000 0.809 200 E CB 0.188 29.905 29.700 0.029 0.000 0.756 200 E HN 0.481 nan 8.360 nan 0.000 0.459 201 R N 0.429 120.934 120.500 0.008 0.000 2.189 201 R HA -0.070 4.270 4.340 0.000 0.000 0.218 201 R C 2.118 178.418 176.300 0.001 0.000 1.074 201 R CA 0.910 57.010 56.100 0.001 0.000 0.991 201 R CB -0.367 29.930 30.300 -0.005 0.000 0.883 201 R HN -0.042 nan 8.270 nan 0.000 0.457 202 R N 1.634 122.136 120.500 0.003 0.000 2.057 202 R HA 0.069 4.409 4.340 0.000 0.000 0.229 202 R C 2.274 178.604 176.300 0.050 0.000 1.136 202 R CA 1.491 57.597 56.100 0.010 0.000 0.952 202 R CB -0.632 29.651 30.300 -0.028 0.000 0.848 202 R HN 0.296 nan 8.270 nan 0.000 0.430 203 I N 1.074 121.682 120.570 0.063 0.000 2.163 203 I HA -0.333 3.837 4.170 0.000 0.000 0.243 203 I C 2.089 178.219 176.117 0.022 0.000 1.085 203 I CA 1.701 63.037 61.300 0.059 0.000 1.347 203 I CB -0.316 37.722 38.000 0.063 0.000 1.044 203 I HN 0.153 nan 8.210 nan 0.000 0.408 204 K N 0.457 120.865 120.400 0.013 0.000 2.097 204 K HA -0.245 4.075 4.320 0.000 0.000 0.206 204 K C 2.047 178.634 176.600 -0.021 0.000 1.049 204 K CA 1.543 57.827 56.287 -0.006 0.000 0.933 204 K CB -0.365 32.130 32.500 -0.007 0.000 0.717 204 K HN 0.446 nan 8.250 nan 0.000 0.442 205 E N 1.453 121.645 120.200 -0.014 0.000 2.058 205 E HA -0.196 4.154 4.350 0.000 0.000 0.194 205 E C 2.042 178.623 176.600 -0.031 0.000 0.997 205 E CA 1.077 57.462 56.400 -0.025 0.000 0.801 205 E CB -0.057 29.635 29.700 -0.013 0.000 0.746 205 E HN 0.265 nan 8.360 nan 0.000 0.450 206 I N 0.485 121.054 120.570 -0.001 0.000 2.226 206 I HA -0.239 3.931 4.170 0.000 0.000 0.245 206 I C 2.412 178.519 176.117 -0.017 0.000 1.100 206 I CA 0.598 61.906 61.300 0.012 0.000 1.374 206 I CB -0.125 37.879 38.000 0.006 0.000 1.057 206 I HN 0.052 nan 8.210 nan 0.000 0.413 207 V N 0.760 120.650 119.914 -0.039 0.000 2.307 207 V HA -0.264 3.856 4.120 0.000 0.000 0.245 207 V C 2.544 178.585 176.094 -0.090 0.000 1.045 207 V CA 1.691 63.959 62.300 -0.054 0.000 1.024 207 V CB -0.656 31.140 31.823 -0.046 0.000 0.651 207 V HN 0.376 nan 8.190 nan 0.000 0.449 208 K N 0.376 120.715 120.400 -0.103 0.000 2.057 208 K HA -0.248 4.072 4.320 0.000 0.000 0.207 208 K C 2.314 178.812 176.600 -0.170 0.000 1.049 208 K CA 1.917 58.115 56.287 -0.148 0.000 0.931 208 K CB -0.129 32.301 32.500 -0.118 0.000 0.714 208 K HN 0.420 nan 8.250 nan 0.000 0.440 209 K N -0.761 119.535 120.400 -0.172 0.000 2.062 209 K HA -0.137 4.183 4.320 0.000 0.000 0.205 209 K C 1.529 177.896 176.600 -0.387 0.000 1.051 209 K CA 1.282 57.393 56.287 -0.293 0.000 0.941 209 K CB 0.081 32.363 32.500 -0.363 0.000 0.719 209 K HN 0.278 nan 8.250 nan 0.000 0.440 210 H N -1.584 117.440 119.070 -0.076 0.000 3.058 210 H HA 0.250 4.806 4.556 0.000 0.000 0.258 210 H C 0.175 175.465 175.328 -0.063 0.000 1.015 210 H CA 0.228 56.238 56.048 -0.065 0.000 1.210 210 H CB 1.292 31.008 29.762 -0.078 0.000 1.481 210 H HN 0.023 nan 8.280 nan 0.000 0.492 211 S N 0.866 116.574 115.700 0.013 0.000 2.740 211 S HA 0.104 4.574 4.470 0.000 0.000 0.244 211 S C 1.366 175.915 174.600 -0.086 0.000 1.101 211 S CA -0.251 57.941 58.200 -0.012 0.000 1.123 211 S CB 1.428 64.621 63.200 -0.012 0.000 1.012 211 S HN 0.298 nan 8.310 nan 0.000 0.491 212 Q N 0.503 120.198 119.800 -0.176 0.000 2.119 212 Q HA 0.049 4.389 4.340 0.000 0.000 0.201 212 Q C -0.786 174.855 176.000 -0.598 0.000 0.972 212 Q CA 1.214 56.749 55.803 -0.447 0.000 0.847 212 Q CB 0.190 28.546 28.738 -0.636 0.000 0.903 212 Q HN 0.487 nan 8.270 nan 0.000 0.433 213 F N 0.306 120.249 119.950 -0.011 0.000 2.460 213 F HA 0.537 5.064 4.527 -0.000 0.000 0.341 213 F C -0.186 175.600 175.800 -0.023 0.000 1.130 213 F CA -0.557 57.431 58.000 -0.019 0.000 0.962 213 F CB 1.303 40.288 39.000 -0.024 0.000 1.171 213 F HN -0.126 nan 8.300 nan 0.000 0.436 214 I N 0.971 121.619 120.570 0.129 0.000 2.785 214 I HA 0.216 4.386 4.170 0.000 0.000 0.293 214 I C 0.609 176.711 176.117 -0.025 0.000 1.446 214 I CA -0.538 60.793 61.300 0.052 0.000 1.028 214 I CB 2.593 40.630 38.000 0.061 0.000 1.349 214 I HN 0.681 nan 8.210 nan 0.000 0.438 215 G N 4.641 113.329 108.800 -0.187 0.000 3.061 215 G HA2 0.076 4.036 3.960 0.000 0.000 0.208 215 G HA3 0.076 4.036 3.960 0.000 0.000 0.208 215 G C -0.471 173.967 174.900 -0.770 0.000 1.175 215 G CA 0.640 45.450 45.100 -0.484 0.000 0.812 215 G HN 0.425 nan 8.290 nan 0.000 0.523 216 Y N -1.127 119.203 120.300 0.049 0.000 2.553 216 Y HA 0.456 5.006 4.550 -0.000 0.000 0.347 216 Y C -2.345 173.592 175.900 0.063 0.000 1.019 216 Y CA -2.981 55.152 58.100 0.056 0.000 1.032 216 Y CB 1.465 39.955 38.460 0.050 0.000 1.284 216 Y HN -0.168 nan 8.280 nan 0.000 0.466 217 P HA 0.267 nan 4.420 nan 0.000 0.271 217 P C -0.821 176.586 177.300 0.178 0.000 1.220 217 P CA 0.277 63.476 63.100 0.164 0.000 0.768 217 P CB 0.530 32.319 31.700 0.148 0.000 0.848 218 I N 2.481 123.126 120.570 0.126 0.000 2.355 218 I HA 0.204 4.374 4.170 0.000 0.000 0.288 218 I C 0.105 176.297 176.117 0.124 0.000 0.999 218 I CA -0.172 61.198 61.300 0.117 0.000 1.163 218 I CB 1.469 39.512 38.000 0.070 0.000 1.316 218 I HN 0.164 nan 8.210 nan 0.000 0.454 219 T N 7.196 121.859 114.554 0.182 0.000 2.749 219 T HA 0.337 4.687 4.350 0.000 0.000 0.287 219 T C -0.345 174.509 174.700 0.255 0.000 0.970 219 T CA -0.358 61.869 62.100 0.211 0.000 0.980 219 T CB 1.155 70.192 68.868 0.281 0.000 0.924 219 T HN 0.237 nan 8.240 nan 0.000 0.456 220 L N 5.773 127.112 121.223 0.192 0.000 2.282 220 L HA 0.466 4.806 4.340 0.000 0.000 0.287 220 L C -0.722 176.328 176.870 0.300 0.000 1.075 220 L CA -0.525 54.436 54.840 0.202 0.000 0.839 220 L CB -0.873 41.250 42.059 0.106 0.000 1.219 220 L HN 0.398 nan 8.230 nan 0.000 0.434 221 F N 3.953 123.917 119.950 0.023 0.000 2.628 221 F HA 0.118 4.645 4.527 0.000 0.000 0.362 221 F C 0.808 176.617 175.800 0.016 0.000 1.148 221 F CA 0.056 58.068 58.000 0.020 0.000 1.352 221 F CB 0.106 39.119 39.000 0.021 0.000 1.081 221 F HN 0.174 nan 8.300 nan 0.000 0.605 222 V N 2.204 122.213 119.914 0.158 0.000 2.834 222 V HA 0.392 4.512 4.120 0.000 0.000 0.313 222 V C -0.188 175.962 176.094 0.093 0.000 1.060 222 V CA -0.995 61.358 62.300 0.089 0.000 0.989 222 V CB 1.900 33.742 31.823 0.030 0.000 1.041 222 V HN 0.648 nan 8.190 nan 0.000 0.459 223 E N 0.895 121.135 120.200 0.067 0.000 2.244 223 E HA 0.467 4.817 4.350 0.000 0.000 0.266 223 E C -0.785 175.836 176.600 0.035 0.000 0.914 223 E CA -1.015 55.418 56.400 0.056 0.000 0.794 223 E CB 1.514 31.245 29.700 0.052 0.000 1.210 223 E HN 0.417 nan 8.360 nan 0.000 0.414 224 K N 0.000 120.417 120.400 0.028 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.307 56.287 0.033 0.000 0.838 224 K CB 0.000 32.514 32.500 0.023 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543