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 1cav_1_A DATA FIRST_RESID 44 DATA SEQUENCE AQNNPYLFRS NKFLTLFKNQ HGSLRLLQRF NEDTEKLENL RDYRVLEYCS DATA SEQUENCE KPNTLLLPHH SDSDLLVLVL EGQAILVLVN PDGRDTYKLD QGDAIKIQAG DATA SEQUENCE TPFYLINPDN NQNLRILKFA ITFRRPGTVE DFFLSSTKRL PSYLSAFSKN DATA SEQUENCE FLEASYDSPY DEIEQTLLQE EQEGVIVKMP K 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.568 177.584 -0.027 0.000 1.274 44 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 44 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 45 Q N 1.505 121.288 119.800 -0.029 0.000 3.401 45 Q HA -0.007 4.333 4.340 0.000 0.000 0.140 45 Q C -1.186 174.798 176.000 -0.026 0.000 0.991 45 Q CA -0.253 55.535 55.803 -0.025 0.000 1.181 45 Q CB -0.679 28.047 28.738 -0.021 0.000 1.931 45 Q HN 0.853 nan 8.270 nan 0.000 0.593 46 N N 2.067 120.752 118.700 -0.026 0.000 2.985 46 N HA -0.208 4.532 4.740 0.000 0.000 0.303 46 N C -1.072 174.415 175.510 -0.038 0.000 1.067 46 N CA 1.992 55.025 53.050 -0.028 0.000 0.835 46 N CB -1.267 37.207 38.487 -0.022 0.000 0.965 46 N HN 0.765 nan 8.380 nan 0.000 0.616 47 N N -0.514 118.157 118.700 -0.048 0.000 2.284 47 N HA 0.534 5.275 4.740 0.000 0.000 0.300 47 N C -2.103 173.353 175.510 -0.089 0.000 1.047 47 N CA -1.773 51.234 53.050 -0.071 0.000 0.821 47 N CB 2.508 40.956 38.487 -0.065 0.000 1.337 47 N HN -0.168 nan 8.380 nan 0.000 0.482 48 P HA -0.120 nan 4.420 nan 0.000 0.202 48 P C -0.551 176.717 177.300 -0.053 0.000 1.149 48 P CA 1.623 64.604 63.100 -0.198 0.000 0.931 48 P CB -0.242 31.089 31.700 -0.616 0.000 0.762 49 Y N -1.661 118.579 120.300 -0.101 0.000 2.511 49 Y HA 0.578 5.128 4.550 -0.000 0.000 0.356 49 Y C -0.216 175.499 175.900 -0.308 0.000 1.002 49 Y CA -1.190 56.751 58.100 -0.265 0.000 1.127 49 Y CB -0.739 37.690 38.460 -0.051 0.000 1.137 49 Y HN -0.157 nan 8.280 nan 0.000 0.652 50 L N 2.048 123.144 121.223 -0.212 0.000 2.262 50 L HA 0.379 4.719 4.340 0.000 0.000 0.288 50 L C -0.262 176.543 176.870 -0.108 0.000 1.035 50 L CA -0.386 54.412 54.840 -0.070 0.000 0.820 50 L CB 0.560 42.640 42.059 0.036 0.000 1.204 50 L HN 0.383 nan 8.230 nan 0.000 0.424 51 F N 1.774 121.785 119.950 0.103 0.000 2.664 51 F HA 0.252 4.780 4.527 0.000 0.000 0.301 51 F C 1.053 176.913 175.800 0.100 0.000 1.126 51 F CA -0.185 57.878 58.000 0.106 0.000 1.373 51 F CB -0.181 38.871 39.000 0.087 0.000 1.042 51 F HN 0.313 nan 8.300 nan 0.000 0.535 52 R N 1.065 121.691 120.500 0.209 0.000 2.288 52 R HA 0.460 4.800 4.340 0.000 0.000 0.326 52 R C -1.050 175.311 176.300 0.102 0.000 0.959 52 R CA 0.036 56.225 56.100 0.149 0.000 0.834 52 R CB 1.146 31.519 30.300 0.122 0.000 1.157 52 R HN 0.015 nan 8.270 nan 0.000 0.470 53 S N 3.445 119.207 115.700 0.103 0.000 2.473 53 S HA 0.321 4.792 4.470 0.000 0.000 0.307 53 S C 0.509 175.162 174.600 0.089 0.000 1.094 53 S CA -0.859 57.374 58.200 0.054 0.000 1.070 53 S CB 1.327 64.514 63.200 -0.022 0.000 1.019 53 S HN 0.790 nan 8.310 nan 0.000 0.480 54 N N 1.088 119.848 118.700 0.100 0.000 2.116 54 N HA 0.063 4.803 4.740 0.000 0.000 0.230 54 N C -0.679 174.965 175.510 0.224 0.000 1.326 54 N CA -0.422 52.728 53.050 0.168 0.000 0.867 54 N CB 0.505 39.060 38.487 0.113 0.000 1.174 54 N HN 0.501 nan 8.380 nan 0.000 0.506 55 K N 0.514 121.036 120.400 0.203 0.000 2.613 55 K HA 0.411 4.731 4.320 0.000 0.000 0.248 55 K C -1.677 175.068 176.600 0.243 0.000 0.959 55 K CA -0.559 55.868 56.287 0.234 0.000 0.855 55 K CB 0.701 33.264 32.500 0.105 0.000 1.143 55 K HN -0.229 nan 8.250 nan 0.000 0.437 56 F N 2.729 122.651 119.950 -0.048 0.000 2.397 56 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 56 F C 0.317 176.084 175.800 -0.055 0.000 1.090 56 F CA -1.518 56.445 58.000 -0.061 0.000 1.065 56 F CB 0.671 39.641 39.000 -0.050 0.000 1.184 56 F HN 0.272 nan 8.300 nan 0.000 0.499 57 L N 1.768 123.068 121.223 0.129 0.000 2.350 57 L HA 0.331 4.671 4.340 0.000 0.000 0.275 57 L C 0.224 177.118 176.870 0.039 0.000 1.099 57 L CA -0.270 54.604 54.840 0.056 0.000 0.808 57 L CB 1.103 43.168 42.059 0.010 0.000 1.149 57 L HN 0.601 nan 8.230 nan 0.000 0.442 58 T N 3.934 118.489 114.554 0.001 0.000 2.832 58 T HA 0.310 4.660 4.350 0.000 0.000 0.296 58 T C 1.670 176.326 174.700 -0.073 0.000 0.968 58 T CA -0.460 61.612 62.100 -0.046 0.000 1.107 58 T CB 1.265 70.110 68.868 -0.039 0.000 0.916 58 T HN 0.391 nan 8.240 nan 0.000 0.517 59 L N 1.812 122.932 121.223 -0.172 0.000 2.202 59 L HA 0.296 4.636 4.340 0.000 0.000 0.205 59 L C 0.183 177.002 176.870 -0.085 0.000 1.083 59 L CA 0.625 55.361 54.840 -0.172 0.000 0.790 59 L CB -0.106 41.800 42.059 -0.255 0.000 0.942 59 L HN 0.730 nan 8.230 nan 0.000 0.452 60 F N -1.038 118.910 119.950 -0.004 0.000 2.746 60 F HA 0.549 5.076 4.527 0.000 0.000 0.311 60 F C -1.014 174.794 175.800 0.013 0.000 1.135 60 F CA -1.861 56.129 58.000 -0.016 0.000 0.954 60 F CB 0.888 39.855 39.000 -0.056 0.000 1.276 60 F HN -0.137 nan 8.300 nan 0.000 0.440 61 K N 1.748 122.332 120.400 0.307 0.000 2.536 61 K HA 0.856 5.176 4.320 0.000 0.000 0.269 61 K C -1.874 174.837 176.600 0.185 0.000 0.965 61 K CA -0.680 55.737 56.287 0.217 0.000 0.860 61 K CB 2.959 35.502 32.500 0.071 0.000 1.423 61 K HN 1.255 nan 8.250 nan 0.000 0.438 62 N N 0.055 118.840 118.700 0.142 0.000 3.395 62 N HA -0.037 4.703 4.740 0.000 0.000 0.293 62 N C 0.241 175.760 175.510 0.016 0.000 1.489 62 N CA -0.431 52.666 53.050 0.078 0.000 0.871 62 N CB 0.412 38.963 38.487 0.107 0.000 1.649 62 N HN 0.626 nan 8.380 nan 0.000 0.501 63 Q N -0.485 119.261 119.800 -0.089 0.000 2.217 63 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 63 Q C 0.369 176.201 176.000 -0.280 0.000 0.988 63 Q CA 2.284 57.933 55.803 -0.256 0.000 0.878 63 Q CB -0.413 28.070 28.738 -0.426 0.000 0.909 63 Q HN 0.739 nan 8.270 nan 0.000 0.424 64 H N -2.732 116.354 119.070 0.027 0.000 2.893 64 H HA 0.571 5.127 4.556 0.000 0.000 0.270 64 H C 0.538 175.888 175.328 0.036 0.000 1.095 64 H CA 0.111 56.176 56.048 0.028 0.000 1.186 64 H CB 0.919 30.702 29.762 0.035 0.000 1.562 64 H HN 0.240 nan 8.280 nan 0.000 0.536 65 G N 0.853 109.760 108.800 0.178 0.000 2.320 65 G HA2 0.339 4.299 3.960 0.000 0.000 0.296 65 G HA3 0.339 4.299 3.960 0.000 0.000 0.296 65 G C -1.509 173.490 174.900 0.165 0.000 1.306 65 G CA -0.167 45.009 45.100 0.127 0.000 0.836 65 G HN 0.316 nan 8.290 nan 0.000 0.517 66 S N -1.555 114.219 115.700 0.122 0.000 2.552 66 S HA 0.717 5.187 4.470 0.000 0.000 0.272 66 S C -2.064 172.613 174.600 0.128 0.000 1.150 66 S CA -0.660 57.598 58.200 0.096 0.000 0.849 66 S CB 1.886 65.085 63.200 -0.003 0.000 1.113 66 S HN 1.835 nan 8.310 nan 0.000 0.458 67 L N 2.240 123.375 121.223 -0.147 0.000 2.404 67 L HA 0.689 5.029 4.340 0.000 0.000 0.272 67 L C -0.691 176.045 176.870 -0.223 0.000 0.980 67 L CA -0.193 54.533 54.840 -0.189 0.000 0.836 67 L CB 1.559 43.228 42.059 -0.650 0.000 1.238 67 L HN 0.873 nan 8.230 nan 0.000 0.408 68 R N 4.476 124.944 120.500 -0.054 0.000 2.778 68 R HA 0.748 5.088 4.340 0.000 0.000 0.277 68 R C -1.621 174.797 176.300 0.198 0.000 0.977 68 R CA -1.055 55.052 56.100 0.012 0.000 0.950 68 R CB 2.661 32.901 30.300 -0.101 0.000 1.165 68 R HN 0.629 nan 8.270 nan 0.000 0.474 69 L N 2.768 124.130 121.223 0.232 0.000 2.439 69 L HA 0.357 4.697 4.340 0.000 0.000 0.270 69 L C -1.192 175.711 176.870 0.055 0.000 0.972 69 L CA -0.970 53.967 54.840 0.162 0.000 0.836 69 L CB 1.663 43.741 42.059 0.031 0.000 1.255 69 L HN 0.485 nan 8.230 nan 0.000 0.404 70 L N 4.387 125.428 121.223 -0.303 0.000 2.483 70 L HA 0.186 4.526 4.340 0.000 0.000 0.276 70 L C 0.284 176.911 176.870 -0.404 0.000 1.213 70 L CA 0.526 54.954 54.840 -0.687 0.000 0.843 70 L CB 0.807 42.141 42.059 -1.208 0.000 1.107 70 L HN 0.796 nan 8.230 nan 0.000 0.487 71 Q N 3.884 123.479 119.800 -0.342 0.000 2.395 71 Q HA 0.045 4.385 4.340 0.000 0.000 0.271 71 Q C -0.200 175.612 176.000 -0.312 0.000 1.026 71 Q CA -0.420 55.239 55.803 -0.240 0.000 0.900 71 Q CB 0.179 28.819 28.738 -0.162 0.000 1.266 71 Q HN 0.548 nan 8.270 nan 0.000 0.430 72 R N 1.557 121.942 120.500 -0.192 0.000 2.501 72 R HA -0.093 4.247 4.340 0.000 0.000 0.319 72 R C 0.089 176.328 176.300 -0.102 0.000 0.913 72 R CA 0.053 56.071 56.100 -0.136 0.000 1.104 72 R CB 0.085 30.348 30.300 -0.063 0.000 0.901 72 R HN 0.677 nan 8.270 nan 0.000 0.407 73 F N 2.265 122.188 119.950 -0.044 0.000 2.045 73 F HA -0.347 4.180 4.527 -0.000 0.000 0.297 73 F C 1.826 177.607 175.800 -0.033 0.000 1.114 73 F CA 2.004 59.989 58.000 -0.025 0.000 1.207 73 F CB -0.366 38.646 39.000 0.021 0.000 0.964 73 F HN 0.619 nan 8.300 nan 0.000 0.486 74 N N 0.866 119.674 118.700 0.179 0.000 3.167 74 N HA -0.082 4.658 4.740 0.000 0.000 0.318 74 N C 0.852 176.382 175.510 0.032 0.000 1.268 74 N CA 0.298 53.395 53.050 0.078 0.000 1.197 74 N CB 0.060 38.577 38.487 0.049 0.000 1.464 74 N HN 0.584 nan 8.380 nan 0.000 0.555 75 E N 0.737 120.949 120.200 0.020 0.000 2.057 75 E HA -0.078 4.272 4.350 0.000 0.000 0.191 75 E C 0.231 176.821 176.600 -0.016 0.000 0.959 75 E CA 0.807 57.201 56.400 -0.010 0.000 0.828 75 E CB 0.344 30.026 29.700 -0.030 0.000 0.800 75 E HN 0.389 nan 8.360 nan 0.000 0.460 76 D N -0.549 119.837 120.400 -0.023 0.000 2.514 76 D HA 0.011 4.651 4.640 0.000 0.000 0.249 76 D C 0.676 176.961 176.300 -0.025 0.000 1.036 76 D CA 0.238 54.223 54.000 -0.026 0.000 0.911 76 D CB -0.364 40.416 40.800 -0.034 0.000 1.145 76 D HN 0.003 nan 8.370 nan 0.000 0.495 77 T N 0.701 115.232 114.554 -0.038 0.000 2.899 77 T HA 0.101 4.451 4.350 0.000 0.000 0.295 77 T C 0.839 175.528 174.700 -0.018 0.000 1.033 77 T CA -0.103 61.973 62.100 -0.040 0.000 1.084 77 T CB 1.062 69.853 68.868 -0.129 0.000 0.979 77 T HN -0.037 nan 8.240 nan 0.000 0.532 78 E N 1.836 122.039 120.200 0.004 0.000 2.481 78 E HA 0.091 4.441 4.350 0.000 0.000 0.198 78 E C 1.317 177.912 176.600 -0.008 0.000 1.027 78 E CA -0.151 56.251 56.400 0.004 0.000 0.900 78 E CB 0.375 30.085 29.700 0.017 0.000 0.993 78 E HN 0.593 nan 8.360 nan 0.000 0.482 79 K N 0.948 121.325 120.400 -0.038 0.000 2.574 79 K HA 0.012 4.332 4.320 0.000 0.000 0.193 79 K C 0.881 177.462 176.600 -0.032 0.000 1.035 79 K CA 0.661 56.912 56.287 -0.061 0.000 0.982 79 K CB 0.185 32.569 32.500 -0.193 0.000 0.795 79 K HN 0.199 nan 8.250 nan 0.000 0.491 80 L N 0.449 121.659 121.223 -0.022 0.000 3.313 80 L HA 0.113 4.453 4.340 0.000 0.000 0.320 80 L C 1.194 178.077 176.870 0.022 0.000 1.304 80 L CA -0.216 54.631 54.840 0.012 0.000 0.920 80 L CB 0.606 42.677 42.059 0.019 0.000 1.357 80 L HN 0.004 nan 8.230 nan 0.000 0.602 81 E N 0.864 121.072 120.200 0.014 0.000 2.265 81 E HA -0.219 4.131 4.350 0.000 0.000 0.196 81 E C 1.597 178.196 176.600 -0.002 0.000 0.996 81 E CA 1.782 58.186 56.400 0.007 0.000 0.832 81 E CB 0.022 29.723 29.700 0.001 0.000 0.756 81 E HN 0.585 nan 8.360 nan 0.000 0.491 82 N N 0.522 119.228 118.700 0.010 0.000 2.515 82 N HA -0.095 4.645 4.740 0.000 0.000 0.185 82 N C 1.176 176.704 175.510 0.030 0.000 1.109 82 N CA 0.669 53.729 53.050 0.017 0.000 0.903 82 N CB 0.039 38.551 38.487 0.042 0.000 0.969 82 N HN 0.326 nan 8.380 nan 0.000 0.450 83 L N 0.092 121.324 121.223 0.015 0.000 2.672 83 L HA 0.281 4.621 4.340 0.000 0.000 0.236 83 L C 2.317 179.194 176.870 0.012 0.000 1.092 83 L CA -0.132 54.735 54.840 0.044 0.000 0.887 83 L CB -0.188 41.771 42.059 -0.167 0.000 1.168 83 L HN 0.006 nan 8.230 nan 0.000 0.502 84 R N 0.602 121.097 120.500 -0.008 0.000 2.265 84 R HA -0.284 4.056 4.340 0.000 0.000 0.268 84 R C 0.787 177.045 176.300 -0.070 0.000 1.178 84 R CA 2.365 58.458 56.100 -0.012 0.000 1.005 84 R CB -0.257 30.021 30.300 -0.037 0.000 0.891 84 R HN 0.364 nan 8.270 nan 0.000 0.472 85 D N -1.243 119.008 120.400 -0.248 0.000 2.327 85 D HA 0.010 4.651 4.640 0.000 0.000 0.205 85 D C -0.098 176.018 176.300 -0.307 0.000 0.989 85 D CA 0.492 54.290 54.000 -0.335 0.000 0.873 85 D CB -0.010 40.488 40.800 -0.503 0.000 0.955 85 D HN 0.119 nan 8.370 nan 0.000 0.515 86 Y N 0.757 121.047 120.300 -0.016 0.000 2.301 86 Y HA 0.472 5.022 4.550 0.000 0.000 0.328 86 Y C 1.088 176.953 175.900 -0.058 0.000 1.242 86 Y CA -0.280 57.719 58.100 -0.168 0.000 1.323 86 Y CB 0.692 39.045 38.460 -0.179 0.000 1.266 86 Y HN -0.377 nan 8.280 nan 0.000 0.527 87 R N 0.471 120.931 120.500 -0.067 0.000 2.739 87 R HA 0.683 5.023 4.340 0.000 0.000 0.271 87 R C -1.666 174.576 176.300 -0.096 0.000 1.010 87 R CA -1.056 55.013 56.100 -0.051 0.000 0.897 87 R CB 1.956 32.216 30.300 -0.067 0.000 1.236 87 R HN 0.524 nan 8.270 nan 0.000 0.466 88 V N 0.780 120.644 119.914 -0.084 0.000 2.638 88 V HA 0.710 4.830 4.120 0.000 0.000 0.306 88 V C -1.592 174.530 176.094 0.046 0.000 1.052 88 V CA -0.792 61.527 62.300 0.032 0.000 0.885 88 V CB 1.923 33.829 31.823 0.139 0.000 0.999 88 V HN 0.467 nan 8.190 nan 0.000 0.424 89 L N 4.368 125.699 121.223 0.179 0.000 2.346 89 L HA 0.729 5.069 4.340 0.000 0.000 0.274 89 L C -0.060 177.014 176.870 0.339 0.000 1.007 89 L CA -0.268 54.724 54.840 0.254 0.000 0.818 89 L CB 1.683 43.840 42.059 0.164 0.000 1.284 89 L HN 0.941 nan 8.230 nan 0.000 0.424 90 E N 1.042 121.444 120.200 0.337 0.000 2.232 90 E HA 0.592 4.942 4.350 0.000 0.000 0.264 90 E C -1.923 174.803 176.600 0.210 0.000 0.973 90 E CA -0.623 55.893 56.400 0.193 0.000 0.849 90 E CB 1.768 31.420 29.700 -0.081 0.000 1.198 90 E HN 0.491 nan 8.360 nan 0.000 0.407 91 Y N 1.710 122.026 120.300 0.026 0.000 2.442 91 Y HA 0.452 5.002 4.550 0.000 0.000 0.330 91 Y C -1.825 174.096 175.900 0.035 0.000 1.100 91 Y CA -1.280 56.840 58.100 0.035 0.000 1.034 91 Y CB 1.173 39.690 38.460 0.096 0.000 1.285 91 Y HN 0.740 nan 8.280 nan 0.000 0.440 92 C N 3.335 122.212 119.300 -0.706 0.000 2.516 92 C HA 0.846 5.306 4.460 0.000 0.000 0.338 92 C C -0.549 174.115 174.990 -0.543 0.000 1.132 92 C CA -0.919 57.778 59.018 -0.536 0.000 1.310 92 C CB 0.256 27.858 27.740 -0.231 0.000 1.898 92 C HN 0.920 nan 8.230 nan 0.000 0.452 93 S N 2.226 117.665 115.700 -0.435 0.000 2.503 93 S HA 0.655 5.125 4.470 0.000 0.000 0.301 93 S C -0.701 173.869 174.600 -0.050 0.000 1.087 93 S CA -0.723 57.371 58.200 -0.177 0.000 1.042 93 S CB 1.054 64.217 63.200 -0.061 0.000 1.043 93 S HN 0.735 nan 8.310 nan 0.000 0.489 94 K N 1.577 121.992 120.400 0.023 0.000 2.180 94 K HA 0.316 4.636 4.320 0.000 0.000 0.251 94 K C -2.592 174.041 176.600 0.055 0.000 1.014 94 K CA -1.807 54.504 56.287 0.040 0.000 0.913 94 K CB -0.299 32.243 32.500 0.070 0.000 1.008 94 K HN 0.441 nan 8.250 nan 0.000 0.490 95 P HA -0.092 nan 4.420 nan 0.000 0.265 95 P C -0.765 176.572 177.300 0.062 0.000 1.187 95 P CA 0.552 63.682 63.100 0.050 0.000 0.766 95 P CB -0.021 31.703 31.700 0.040 0.000 0.820 96 N N -1.509 117.226 118.700 0.059 0.000 2.740 96 N HA -0.143 4.597 4.740 0.000 0.000 0.248 96 N C -0.114 175.424 175.510 0.048 0.000 1.062 96 N CA 1.131 54.214 53.050 0.056 0.000 0.704 96 N CB -1.271 37.244 38.487 0.047 0.000 0.968 96 N HN 0.658 nan 8.380 nan 0.000 0.547 97 T N -2.698 111.891 114.554 0.058 0.000 2.905 97 T HA 0.787 5.137 4.350 0.000 0.000 0.283 97 T C -0.217 174.528 174.700 0.075 0.000 1.031 97 T CA -0.942 61.175 62.100 0.029 0.000 1.002 97 T CB 2.478 71.373 68.868 0.045 0.000 1.200 97 T HN 0.108 nan 8.240 nan 0.000 0.560 98 L N 0.702 121.961 121.223 0.060 0.000 2.445 98 L HA 0.534 4.874 4.340 0.000 0.000 0.262 98 L C -1.369 175.594 176.870 0.155 0.000 0.974 98 L CA -1.180 53.732 54.840 0.120 0.000 0.822 98 L CB 2.223 44.313 42.059 0.052 0.000 1.339 98 L HN 0.661 nan 8.230 nan 0.000 0.409 99 L N 4.909 126.268 121.223 0.226 0.000 2.262 99 L HA 0.407 4.747 4.340 0.000 0.000 0.288 99 L C -0.169 176.823 176.870 0.203 0.000 1.035 99 L CA -0.627 54.334 54.840 0.201 0.000 0.820 99 L CB 1.325 43.487 42.059 0.171 0.000 1.204 99 L HN 0.608 nan 8.230 nan 0.000 0.424 100 L N 6.088 127.412 121.223 0.168 0.000 2.473 100 L HA 0.084 4.424 4.340 0.000 0.000 0.280 100 L C -1.923 175.098 176.870 0.251 0.000 1.266 100 L CA -1.360 53.585 54.840 0.175 0.000 0.824 100 L CB -0.552 41.610 42.059 0.171 0.000 1.091 100 L HN 0.458 nan 8.230 nan 0.000 0.534 101 P HA 0.112 nan 4.420 nan 0.000 0.271 101 P C -1.070 176.296 177.300 0.109 0.000 1.216 101 P CA 0.415 63.632 63.100 0.195 0.000 0.776 101 P CB 0.551 32.349 31.700 0.165 0.000 0.881 102 H N 0.017 118.885 119.070 -0.337 0.000 2.967 102 H HA 0.423 4.979 4.556 0.000 0.000 0.318 102 H C -1.425 173.677 175.328 -0.376 0.000 1.375 102 H CA -0.687 55.019 56.048 -0.570 0.000 1.132 102 H CB 1.189 30.010 29.762 -1.569 0.000 1.848 102 H HN 0.653 nan 8.280 nan 0.000 0.524 103 H N 0.020 118.865 119.070 -0.375 0.000 2.851 103 H HA 0.668 5.224 4.556 0.000 0.000 0.372 103 H C -1.529 173.767 175.328 -0.052 0.000 1.158 103 H CA -0.652 55.266 56.048 -0.216 0.000 1.159 103 H CB 2.377 32.081 29.762 -0.096 0.000 1.757 103 H HN 0.522 nan 8.280 nan 0.000 0.546 104 S N 0.125 115.889 115.700 0.107 0.000 2.568 104 S HA 0.116 4.586 4.470 0.000 0.000 0.302 104 S C 0.631 175.328 174.600 0.161 0.000 1.082 104 S CA -0.337 57.941 58.200 0.130 0.000 1.009 104 S CB 1.274 64.588 63.200 0.189 0.000 1.069 104 S HN 0.802 nan 8.310 nan 0.000 0.500 105 D N 1.338 121.809 120.400 0.119 0.000 2.277 105 D HA 0.024 4.664 4.640 0.000 0.000 0.208 105 D C 0.322 176.583 176.300 -0.065 0.000 0.962 105 D CA 0.495 54.508 54.000 0.021 0.000 0.865 105 D CB -0.264 40.521 40.800 -0.025 0.000 0.939 105 D HN 0.228 nan 8.370 nan 0.000 0.510 106 S N 0.570 116.273 115.700 0.006 0.000 2.585 106 S HA 0.175 4.645 4.470 0.000 0.000 0.277 106 S C -0.274 174.413 174.600 0.145 0.000 1.241 106 S CA -0.755 57.475 58.200 0.050 0.000 1.041 106 S CB 1.399 64.619 63.200 0.032 0.000 0.987 106 S HN 0.065 nan 8.310 nan 0.000 0.512 107 D N 2.281 122.810 120.400 0.214 0.000 2.371 107 D HA 0.286 4.926 4.640 0.000 0.000 0.256 107 D C -0.498 175.872 176.300 0.116 0.000 1.193 107 D CA 0.140 54.242 54.000 0.171 0.000 0.881 107 D CB 0.433 41.345 40.800 0.186 0.000 1.143 107 D HN 0.269 nan 8.370 nan 0.000 0.473 108 L N 1.798 123.060 121.223 0.064 0.000 2.334 108 L HA 0.503 4.843 4.340 0.000 0.000 0.273 108 L C -0.299 176.585 176.870 0.025 0.000 1.013 108 L CA -1.174 53.697 54.840 0.050 0.000 0.816 108 L CB 1.382 43.465 42.059 0.040 0.000 1.278 108 L HN 0.098 nan 8.230 nan 0.000 0.431 109 L N 2.988 124.262 121.223 0.085 0.000 2.301 109 L HA 0.541 4.881 4.340 0.000 0.000 0.278 109 L C -0.614 176.293 176.870 0.060 0.000 1.022 109 L CA -0.191 54.690 54.840 0.067 0.000 0.854 109 L CB 1.262 43.396 42.059 0.124 0.000 1.226 109 L HN 0.389 nan 8.230 nan 0.000 0.429 110 V N 5.855 125.763 119.914 -0.010 0.000 2.649 110 V HA 0.437 4.557 4.120 0.000 0.000 0.292 110 V C -0.174 175.930 176.094 0.016 0.000 1.055 110 V CA -0.391 61.912 62.300 0.004 0.000 1.023 110 V CB 1.487 33.274 31.823 -0.060 0.000 0.992 110 V HN 0.709 nan 8.190 nan 0.000 0.480 111 L N 5.061 126.316 121.223 0.053 0.000 2.470 111 L HA 0.673 5.013 4.340 0.000 0.000 0.268 111 L C -0.661 176.244 176.870 0.058 0.000 0.964 111 L CA -0.410 54.454 54.840 0.040 0.000 0.839 111 L CB 1.962 44.035 42.059 0.023 0.000 1.276 111 L HN 0.284 nan 8.230 nan 0.000 0.403 112 V N 5.575 125.514 119.914 0.042 0.000 2.387 112 V HA 0.185 4.305 4.120 0.000 0.000 0.260 112 V C 1.434 177.552 176.094 0.040 0.000 1.054 112 V CA -0.192 62.138 62.300 0.049 0.000 0.967 112 V CB 0.385 32.234 31.823 0.043 0.000 1.036 112 V HN 0.891 nan 8.190 nan 0.000 0.481 113 L N 2.411 123.662 121.223 0.047 0.000 2.168 113 L HA 0.312 4.652 4.340 0.000 0.000 0.203 113 L C 1.035 177.921 176.870 0.026 0.000 1.078 113 L CA 1.102 55.964 54.840 0.036 0.000 0.780 113 L CB 0.221 42.306 42.059 0.042 0.000 0.939 113 L HN 0.710 nan 8.230 nan 0.000 0.451 114 E N -1.495 118.721 120.200 0.026 0.000 2.372 114 E HA 0.449 4.799 4.350 0.000 0.000 0.279 114 E C -0.563 176.051 176.600 0.023 0.000 0.946 114 E CA 0.209 56.620 56.400 0.018 0.000 0.769 114 E CB 2.334 32.037 29.700 0.006 0.000 1.230 114 E HN 0.150 nan 8.360 nan 0.000 0.442 115 G N 2.016 110.829 108.800 0.022 0.000 2.545 115 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 115 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 115 G C -0.989 173.934 174.900 0.038 0.000 1.314 115 G CA 0.100 45.218 45.100 0.029 0.000 0.906 115 G HN 0.778 nan 8.290 nan 0.000 0.563 116 Q N -0.943 118.886 119.800 0.049 0.000 2.353 116 Q HA 0.846 5.186 4.340 0.000 0.000 0.275 116 Q C -0.628 175.417 176.000 0.074 0.000 1.029 116 Q CA 0.295 56.132 55.803 0.056 0.000 0.848 116 Q CB 1.647 30.413 28.738 0.048 0.000 1.390 116 Q HN 2.409 nan 8.270 nan 0.000 0.401 117 A N 2.295 125.167 122.820 0.086 0.000 2.479 117 A HA 0.833 5.153 4.320 0.000 0.000 0.296 117 A C -1.457 176.195 177.584 0.113 0.000 1.121 117 A CA -0.738 51.367 52.037 0.112 0.000 0.743 117 A CB 1.369 20.452 19.000 0.139 0.000 1.323 117 A HN 0.603 nan 8.150 nan 0.000 0.415 118 I N 1.522 122.168 120.570 0.127 0.000 2.371 118 I HA 0.335 4.505 4.170 0.000 0.000 0.282 118 I C -0.216 175.969 176.117 0.113 0.000 1.031 118 I CA -0.492 60.878 61.300 0.117 0.000 1.180 118 I CB 0.858 38.927 38.000 0.115 0.000 1.336 118 I HN 0.606 nan 8.210 nan 0.000 0.467 119 L N 7.563 128.858 121.223 0.120 0.000 2.334 119 L HA 0.735 5.075 4.340 0.000 0.000 0.277 119 L C -0.949 175.915 176.870 -0.010 0.000 1.075 119 L CA -0.349 54.547 54.840 0.093 0.000 0.804 119 L CB 1.261 43.389 42.059 0.116 0.000 1.174 119 L HN 0.248 nan 8.230 nan 0.000 0.438 120 V N 6.299 126.084 119.914 -0.214 0.000 2.407 120 V HA 0.326 4.446 4.120 0.000 0.000 0.291 120 V C -0.024 175.941 176.094 -0.215 0.000 1.018 120 V CA -0.471 61.575 62.300 -0.424 0.000 0.842 120 V CB 1.426 32.549 31.823 -1.167 0.000 0.996 120 V HN 0.625 nan 8.190 nan 0.000 0.426 121 L N 5.855 127.054 121.223 -0.040 0.000 2.270 121 L HA 0.484 4.824 4.340 0.000 0.000 0.286 121 L C -0.012 176.886 176.870 0.046 0.000 1.059 121 L CA -0.428 54.444 54.840 0.052 0.000 0.839 121 L CB 1.476 43.600 42.059 0.110 0.000 1.221 121 L HN 0.605 nan 8.230 nan 0.000 0.431 122 V N 3.556 123.518 119.914 0.081 0.000 2.439 122 V HA 0.528 4.648 4.120 0.000 0.000 0.282 122 V C -0.314 175.823 176.094 0.071 0.000 1.039 122 V CA -0.246 62.107 62.300 0.088 0.000 0.913 122 V CB 1.551 33.458 31.823 0.140 0.000 0.983 122 V HN 0.933 nan 8.190 nan 0.000 0.460 123 N N 4.487 123.219 118.700 0.053 0.000 2.469 123 N HA 0.719 5.459 4.740 0.000 0.000 0.286 123 N C -2.445 173.087 175.510 0.035 0.000 1.275 123 N CA -1.788 51.285 53.050 0.037 0.000 0.790 123 N CB 1.652 40.156 38.487 0.029 0.000 1.446 123 N HN 0.386 nan 8.380 nan 0.000 0.501 124 P HA 0.005 nan 4.420 nan 0.000 0.274 124 P C -0.702 176.612 177.300 0.024 0.000 1.370 124 P CA 0.890 64.006 63.100 0.026 0.000 0.760 124 P CB -0.197 31.512 31.700 0.017 0.000 1.308 125 D N -2.665 117.750 120.400 0.025 0.000 2.460 125 D HA 0.193 4.833 4.640 0.000 0.000 0.263 125 D C 0.760 177.073 176.300 0.022 0.000 1.209 125 D CA 0.238 54.251 54.000 0.021 0.000 0.818 125 D CB 0.517 41.325 40.800 0.015 0.000 1.239 125 D HN 0.195 nan 8.370 nan 0.000 0.530 126 G N -0.373 108.443 108.800 0.027 0.000 2.455 126 G HA2 0.412 4.372 3.960 0.000 0.000 0.223 126 G HA3 0.412 4.372 3.960 0.000 0.000 0.223 126 G C -1.566 173.350 174.900 0.026 0.000 1.226 126 G CA -0.780 44.335 45.100 0.025 0.000 0.948 126 G HN 0.241 nan 8.290 nan 0.000 0.478 127 R N -0.446 120.059 120.500 0.008 0.000 2.764 127 R HA 0.617 4.957 4.340 0.000 0.000 0.270 127 R C -1.947 174.317 176.300 -0.060 0.000 1.014 127 R CA -0.908 55.187 56.100 -0.009 0.000 0.904 127 R CB 2.299 32.598 30.300 -0.002 0.000 1.236 127 R HN 0.461 nan 8.270 nan 0.000 0.466 128 D N 0.678 121.015 120.400 -0.105 0.000 2.757 128 D HA 0.313 4.953 4.640 0.000 0.000 0.249 128 D C -0.937 175.115 176.300 -0.413 0.000 1.168 128 D CA -0.360 53.493 54.000 -0.246 0.000 0.870 128 D CB 2.654 43.386 40.800 -0.114 0.000 1.411 128 D HN 0.295 nan 8.370 nan 0.000 0.525 129 T N 1.600 115.802 114.554 -0.586 0.000 2.887 129 T HA 0.573 4.924 4.350 0.000 0.000 0.288 129 T C -1.080 173.188 174.700 -0.720 0.000 1.021 129 T CA -0.501 61.315 62.100 -0.474 0.000 1.000 129 T CB 1.029 69.773 68.868 -0.206 0.000 1.034 129 T HN 0.189 nan 8.240 nan 0.000 0.467 130 Y N 0.429 120.718 120.300 -0.020 0.000 2.470 130 Y HA 0.471 5.021 4.550 0.000 0.000 0.341 130 Y C 0.025 175.929 175.900 0.007 0.000 1.021 130 Y CA -1.185 56.911 58.100 -0.007 0.000 1.025 130 Y CB 1.726 40.178 38.460 -0.014 0.000 1.266 130 Y HN 0.384 nan 8.280 nan 0.000 0.448 131 K N 2.968 123.474 120.400 0.176 0.000 2.250 131 K HA 0.407 4.727 4.320 0.000 0.000 0.285 131 K C -1.318 175.344 176.600 0.104 0.000 1.097 131 K CA -0.477 55.878 56.287 0.115 0.000 0.913 131 K CB 0.211 32.759 32.500 0.081 0.000 1.179 131 K HN 0.475 nan 8.250 nan 0.000 0.462 132 L N 3.623 124.901 121.223 0.091 0.000 2.350 132 L HA 0.302 4.642 4.340 0.000 0.000 0.275 132 L C 0.118 177.019 176.870 0.051 0.000 1.099 132 L CA 0.175 55.051 54.840 0.060 0.000 0.808 132 L CB 1.068 43.157 42.059 0.050 0.000 1.149 132 L HN 0.610 nan 8.230 nan 0.000 0.442 133 D N 1.112 121.534 120.400 0.036 0.000 2.419 133 D HA 0.181 4.821 4.640 0.000 0.000 0.234 133 D C -0.314 176.001 176.300 0.025 0.000 1.014 133 D CA -0.591 53.428 54.000 0.031 0.000 0.919 133 D CB 1.202 42.019 40.800 0.028 0.000 1.366 133 D HN 0.341 nan 8.370 nan 0.000 0.490 134 Q N 0.172 119.986 119.800 0.024 0.000 2.520 134 Q HA 0.156 4.496 4.340 0.000 0.000 0.320 134 Q C 0.781 176.789 176.000 0.014 0.000 1.104 134 Q CA 1.225 57.040 55.803 0.020 0.000 1.062 134 Q CB 0.062 28.810 28.738 0.017 0.000 1.005 134 Q HN 0.889 nan 8.270 nan 0.000 0.390 135 G N 3.670 112.478 108.800 0.012 0.000 2.179 135 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 135 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 135 G C -0.265 174.633 174.900 -0.004 0.000 0.990 135 G CA -0.143 44.959 45.100 0.004 0.000 0.646 135 G HN 0.602 nan 8.290 nan 0.000 0.517 136 D N 1.044 121.443 120.400 -0.002 0.000 2.341 136 D HA 0.643 5.283 4.640 0.000 0.000 0.245 136 D C 0.432 176.717 176.300 -0.026 0.000 1.106 136 D CA 1.151 55.141 54.000 -0.017 0.000 0.905 136 D CB 1.467 42.257 40.800 -0.016 0.000 1.202 136 D HN 0.858 nan 8.370 nan 0.000 0.426 137 A N 2.729 125.519 122.820 -0.049 0.000 2.353 137 A HA 0.615 4.935 4.320 0.000 0.000 0.299 137 A C -0.794 176.734 177.584 -0.093 0.000 1.089 137 A CA -0.632 51.373 52.037 -0.055 0.000 0.736 137 A CB 0.781 19.753 19.000 -0.047 0.000 1.195 137 A HN 0.555 nan 8.150 nan 0.000 0.447 138 I N 1.367 121.872 120.570 -0.108 0.000 2.892 138 I HA 0.501 4.671 4.170 0.000 0.000 0.306 138 I C -0.824 175.212 176.117 -0.135 0.000 1.078 138 I CA -0.899 60.301 61.300 -0.166 0.000 1.032 138 I CB 2.088 39.931 38.000 -0.261 0.000 1.229 138 I HN 0.524 nan 8.210 nan 0.000 0.435 139 K N 6.790 127.106 120.400 -0.139 0.000 2.367 139 K HA 0.453 4.773 4.320 0.000 0.000 0.263 139 K C -1.295 175.231 176.600 -0.123 0.000 1.000 139 K CA -0.563 55.664 56.287 -0.099 0.000 0.891 139 K CB 0.954 33.419 32.500 -0.058 0.000 1.117 139 K HN 0.467 nan 8.250 nan 0.000 0.443 140 I N 5.335 125.815 120.570 -0.150 0.000 2.291 140 I HA 0.055 4.225 4.170 0.000 0.000 0.290 140 I C 0.634 176.709 176.117 -0.070 0.000 1.050 140 I CA -0.487 60.702 61.300 -0.186 0.000 1.245 140 I CB 1.166 38.901 38.000 -0.442 0.000 1.405 140 I HN 0.353 nan 8.210 nan 0.000 0.478 141 Q N 3.738 123.525 119.800 -0.022 0.000 2.624 141 Q HA 0.218 4.558 4.340 0.000 0.000 0.256 141 Q C 0.476 176.522 176.000 0.077 0.000 1.119 141 Q CA -0.002 55.821 55.803 0.034 0.000 0.995 141 Q CB 0.313 29.071 28.738 0.033 0.000 1.318 141 Q HN 0.730 nan 8.270 nan 0.000 0.534 142 A N 0.012 122.913 122.820 0.136 0.000 2.281 142 A HA 0.428 4.748 4.320 0.000 0.000 0.271 142 A C 1.384 179.049 177.584 0.134 0.000 1.196 142 A CA 0.389 52.531 52.037 0.176 0.000 0.807 142 A CB -0.833 18.341 19.000 0.290 0.000 1.138 142 A HN 1.003 nan 8.150 nan 0.000 0.506 143 G N -1.342 107.549 108.800 0.152 0.000 2.298 143 G HA2 -0.316 3.644 3.960 0.000 0.000 0.271 143 G HA3 -0.316 3.644 3.960 0.000 0.000 0.271 143 G C 0.618 175.496 174.900 -0.037 0.000 1.004 143 G CA 1.635 46.766 45.100 0.052 0.000 0.664 143 G HN 1.531 nan 8.290 nan 0.000 0.553 144 T N 1.886 116.477 114.554 0.063 0.000 2.884 144 T HA 0.511 4.861 4.350 0.000 0.000 0.298 144 T C -2.218 172.574 174.700 0.152 0.000 0.998 144 T CA -1.113 61.028 62.100 0.068 0.000 1.124 144 T CB 2.209 71.127 68.868 0.083 0.000 0.931 144 T HN 0.164 nan 8.240 nan 0.000 0.531 145 P HA 0.499 nan 4.420 nan 0.000 0.282 145 P C -0.953 176.445 177.300 0.163 0.000 1.249 145 P CA -0.628 62.532 63.100 0.101 0.000 0.806 145 P CB 0.411 32.175 31.700 0.107 0.000 0.984 146 F N 0.597 120.468 119.950 -0.132 0.000 2.619 146 F HA 0.712 5.239 4.527 0.000 0.000 0.308 146 F C -1.546 174.278 175.800 0.040 0.000 1.097 146 F CA -1.629 56.310 58.000 -0.101 0.000 0.953 146 F CB 1.114 40.032 39.000 -0.136 0.000 1.287 146 F HN 0.328 nan 8.300 nan 0.000 0.446 147 Y N 2.280 122.683 120.300 0.173 0.000 2.485 147 Y HA 0.859 5.409 4.550 0.000 0.000 0.345 147 Y C -1.667 174.397 175.900 0.274 0.000 0.998 147 Y CA -1.863 56.332 58.100 0.159 0.000 1.059 147 Y CB 1.790 40.322 38.460 0.120 0.000 1.234 147 Y HN 1.001 nan 8.280 nan 0.000 0.461 148 L N 4.300 125.767 121.223 0.407 0.000 2.431 148 L HA 0.783 5.123 4.340 0.000 0.000 0.266 148 L C -1.906 175.164 176.870 0.333 0.000 0.978 148 L CA -0.677 54.368 54.840 0.343 0.000 0.822 148 L CB 1.724 44.019 42.059 0.392 0.000 1.310 148 L HN 0.832 nan 8.230 nan 0.000 0.409 149 I N 3.633 124.369 120.570 0.276 0.000 2.545 149 I HA 0.375 4.545 4.170 0.000 0.000 0.292 149 I C -0.932 175.295 176.117 0.184 0.000 1.040 149 I CA -0.754 60.686 61.300 0.232 0.000 1.068 149 I CB 2.122 40.251 38.000 0.214 0.000 1.251 149 I HN 0.622 nan 8.210 nan 0.000 0.424 150 N N 7.591 126.385 118.700 0.157 0.000 2.422 150 N HA 0.438 5.178 4.740 0.000 0.000 0.266 150 N C -2.724 172.842 175.510 0.092 0.000 1.007 150 N CA -1.865 51.254 53.050 0.114 0.000 0.941 150 N CB 1.270 39.812 38.487 0.092 0.000 1.115 150 N HN 0.161 nan 8.380 nan 0.000 0.492 151 P HA 0.161 nan 4.420 nan 0.000 0.282 151 P C 0.351 177.683 177.300 0.054 0.000 1.287 151 P CA -0.324 62.817 63.100 0.068 0.000 0.792 151 P CB 0.576 32.315 31.700 0.066 0.000 1.163 152 D N -0.717 119.711 120.400 0.047 0.000 8.334 152 D HA -0.255 4.385 4.640 0.000 0.000 0.194 152 D C 0.087 176.408 176.300 0.034 0.000 2.171 152 D CA 1.242 55.265 54.000 0.038 0.000 0.778 152 D CB -0.716 40.105 40.800 0.034 0.000 0.647 152 D HN 0.406 nan 8.370 nan 0.000 0.881 153 N N -0.973 117.748 118.700 0.036 0.000 2.148 153 N HA -0.046 4.694 4.740 0.000 0.000 0.212 153 N C 0.974 176.500 175.510 0.027 0.000 1.340 153 N CA 0.774 53.843 53.050 0.030 0.000 0.882 153 N CB 0.191 38.695 38.487 0.029 0.000 1.085 153 N HN 0.080 nan 8.380 nan 0.000 0.437 154 N N -1.064 117.650 118.700 0.022 0.000 2.782 154 N HA 0.028 4.768 4.740 0.000 0.000 0.244 154 N C -0.720 174.799 175.510 0.015 0.000 1.029 154 N CA -0.012 53.048 53.050 0.017 0.000 0.999 154 N CB 0.059 38.554 38.487 0.013 0.000 1.634 154 N HN 0.436 nan 8.380 nan 0.000 0.478 155 Q N 2.026 121.835 119.800 0.016 0.000 2.262 155 Q HA 0.035 4.375 4.340 0.000 0.000 0.298 155 Q C -0.688 175.321 176.000 0.014 0.000 1.083 155 Q CA 0.621 56.432 55.803 0.014 0.000 0.962 155 Q CB -0.045 28.701 28.738 0.012 0.000 1.104 155 Q HN 0.250 nan 8.270 nan 0.000 0.376 156 N N 2.928 121.631 118.700 0.004 0.000 2.483 156 N HA 0.207 4.947 4.740 0.000 0.000 0.269 156 N C -1.088 174.416 175.510 -0.010 0.000 1.209 156 N CA -0.627 52.420 53.050 -0.006 0.000 0.969 156 N CB 0.626 39.099 38.487 -0.023 0.000 1.173 156 N HN 0.388 nan 8.380 nan 0.000 0.475 157 L N 2.261 123.467 121.223 -0.029 0.000 2.265 157 L HA 0.309 4.649 4.340 0.000 0.000 0.289 157 L C -0.529 176.292 176.870 -0.082 0.000 1.033 157 L CA -0.489 54.334 54.840 -0.029 0.000 0.814 157 L CB 0.261 42.318 42.059 -0.004 0.000 1.203 157 L HN 0.504 nan 8.230 nan 0.000 0.423 158 R N 5.471 125.954 120.500 -0.027 0.000 2.388 158 R HA 0.677 5.017 4.340 0.000 0.000 0.314 158 R C -0.972 175.359 176.300 0.052 0.000 0.959 158 R CA -0.666 55.421 56.100 -0.023 0.000 0.851 158 R CB 1.363 31.644 30.300 -0.031 0.000 1.168 158 R HN 0.520 nan 8.270 nan 0.000 0.472 159 I N 3.284 123.922 120.570 0.115 0.000 2.603 159 I HA 0.388 4.558 4.170 0.000 0.000 0.300 159 I C -0.820 175.415 176.117 0.197 0.000 1.017 159 I CA -1.323 60.086 61.300 0.181 0.000 1.098 159 I CB 2.269 40.444 38.000 0.292 0.000 1.279 159 I HN 0.532 nan 8.210 nan 0.000 0.437 160 L N 6.145 127.470 121.223 0.170 0.000 2.329 160 L HA 0.507 4.847 4.340 0.000 0.000 0.279 160 L C -1.184 175.803 176.870 0.195 0.000 1.014 160 L CA -0.527 54.428 54.840 0.191 0.000 0.814 160 L CB 1.016 43.176 42.059 0.169 0.000 1.257 160 L HN 0.505 nan 8.230 nan 0.000 0.424 161 K N 4.689 125.222 120.400 0.221 0.000 2.449 161 K HA 0.362 4.682 4.320 0.000 0.000 0.257 161 K C -1.017 175.729 176.600 0.242 0.000 0.989 161 K CA -0.313 56.095 56.287 0.201 0.000 0.916 161 K CB 1.343 33.940 32.500 0.162 0.000 1.136 161 K HN 0.217 nan 8.250 nan 0.000 0.439 162 F N 2.883 122.884 119.950 0.086 0.000 2.411 162 F HA 0.485 5.012 4.527 0.000 0.000 0.355 162 F C -0.355 175.505 175.800 0.100 0.000 1.117 162 F CA -0.729 57.324 58.000 0.088 0.000 1.139 162 F CB 0.702 39.724 39.000 0.036 0.000 1.120 162 F HN 0.724 nan 8.300 nan 0.000 0.493 163 A N 7.388 130.045 122.820 -0.272 0.000 2.258 163 A HA 0.652 4.972 4.320 0.000 0.000 0.316 163 A C -0.949 176.562 177.584 -0.121 0.000 1.279 163 A CA -0.611 51.356 52.037 -0.117 0.000 0.876 163 A CB -0.018 18.956 19.000 -0.045 0.000 1.170 163 A HN 0.631 nan 8.150 nan 0.000 0.520 164 I N 3.310 123.921 120.570 0.069 0.000 2.281 164 I HA 0.225 4.395 4.170 0.000 0.000 0.293 164 I C 1.161 177.391 176.117 0.188 0.000 1.085 164 I CA 0.196 61.625 61.300 0.214 0.000 1.257 164 I CB 0.938 39.136 38.000 0.331 0.000 1.430 164 I HN 0.667 nan 8.210 nan 0.000 0.489 165 T N 2.505 117.116 114.554 0.094 0.000 2.868 165 T HA 0.570 4.920 4.350 0.000 0.000 0.292 165 T C 0.485 175.293 174.700 0.179 0.000 1.028 165 T CA -0.144 61.993 62.100 0.061 0.000 1.059 165 T CB 1.252 70.099 68.868 -0.036 0.000 0.991 165 T HN 0.493 nan 8.240 nan 0.000 0.531 166 F N -1.190 118.753 119.950 -0.011 0.000 1.879 166 F HA 0.500 5.027 4.527 0.000 0.000 0.225 166 F C 2.201 177.998 175.800 -0.006 0.000 1.249 166 F CA -0.848 57.145 58.000 -0.012 0.000 1.298 166 F CB -0.591 38.408 39.000 -0.001 0.000 1.910 166 F HN 0.455 nan 8.300 nan 0.000 0.214 167 R N 1.074 121.378 120.500 -0.326 0.000 2.293 167 R HA -0.242 4.098 4.340 0.000 0.000 0.245 167 R C 0.560 176.803 176.300 -0.094 0.000 1.105 167 R CA 2.496 58.469 56.100 -0.213 0.000 0.916 167 R CB -0.653 29.419 30.300 -0.381 0.000 0.963 167 R HN 0.528 nan 8.270 nan 0.000 0.429 168 R N 0.305 120.735 120.500 -0.117 0.000 2.547 168 R HA 0.223 4.563 4.340 0.000 0.000 0.280 168 R C -2.464 173.800 176.300 -0.059 0.000 1.630 168 R CA -1.828 54.233 56.100 -0.065 0.000 1.470 168 R CB 1.221 31.488 30.300 -0.056 0.000 1.178 168 R HN -0.025 nan 8.270 nan 0.000 0.591 169 P HA -0.163 nan 4.420 nan 0.000 0.258 169 P C 0.422 177.693 177.300 -0.050 0.000 1.128 169 P CA 1.623 64.698 63.100 -0.042 0.000 0.760 169 P CB 0.243 31.923 31.700 -0.034 0.000 0.715 170 G N 1.680 110.443 108.800 -0.060 0.000 2.341 170 G HA2 -0.234 3.726 3.960 0.000 0.000 0.292 170 G HA3 -0.234 3.726 3.960 0.000 0.000 0.292 170 G C 0.051 174.923 174.900 -0.046 0.000 1.021 170 G CA 0.468 45.539 45.100 -0.047 0.000 0.905 170 G HN 0.836 nan 8.290 nan 0.000 0.508 171 T N -0.992 113.530 114.554 -0.052 0.000 2.991 171 T HA 0.556 4.906 4.350 0.000 0.000 0.303 171 T C -0.598 174.069 174.700 -0.053 0.000 1.015 171 T CA 0.236 62.306 62.100 -0.051 0.000 1.007 171 T CB 1.954 70.791 68.868 -0.051 0.000 1.034 171 T HN 1.271 nan 8.240 nan 0.000 0.446 172 V N 4.548 124.438 119.914 -0.040 0.000 2.656 172 V HA 0.826 4.946 4.120 0.000 0.000 0.307 172 V C -1.538 174.545 176.094 -0.019 0.000 1.051 172 V CA -0.495 61.792 62.300 -0.022 0.000 0.893 172 V CB 1.948 33.771 31.823 0.000 0.000 0.999 172 V HN 0.935 nan 8.190 nan 0.000 0.426 173 E N 4.730 124.931 120.200 0.002 0.000 2.290 173 E HA 0.460 4.810 4.350 0.000 0.000 0.274 173 E C -1.809 174.812 176.600 0.036 0.000 0.889 173 E CA -0.739 55.635 56.400 -0.045 0.000 0.760 173 E CB 2.465 32.083 29.700 -0.138 0.000 1.206 173 E HN 0.741 nan 8.360 nan 0.000 0.419 174 D N 2.041 122.430 120.400 -0.019 0.000 2.198 174 D HA 0.446 5.086 4.640 0.000 0.000 0.247 174 D C -0.744 175.542 176.300 -0.024 0.000 1.010 174 D CA -0.290 53.749 54.000 0.064 0.000 0.880 174 D CB 1.309 42.200 40.800 0.152 0.000 1.209 174 D HN 0.173 nan 8.370 nan 0.000 0.451 175 F N 0.919 120.635 119.950 -0.390 0.000 2.507 175 F HA 0.422 4.949 4.527 0.000 0.000 0.325 175 F C -0.261 175.514 175.800 -0.041 0.000 1.116 175 F CA -1.031 56.805 58.000 -0.274 0.000 0.930 175 F CB 0.868 39.442 39.000 -0.711 0.000 1.146 175 F HN 0.107 nan 8.300 nan 0.000 0.447 176 F N 3.243 123.406 119.950 0.356 0.000 2.443 176 F HA 0.373 4.900 4.527 0.000 0.000 0.335 176 F C 0.946 176.949 175.800 0.338 0.000 1.104 176 F CA -0.828 57.360 58.000 0.313 0.000 1.013 176 F CB 1.120 40.176 39.000 0.093 0.000 1.136 176 F HN 0.254 nan 8.300 nan 0.000 0.470 177 L N 1.109 122.535 121.223 0.338 0.000 1.976 177 L HA -0.101 4.239 4.340 0.000 0.000 0.209 177 L C 1.225 178.065 176.870 -0.050 0.000 1.071 177 L CA 1.377 56.209 54.840 -0.013 0.000 0.746 177 L CB -1.223 40.869 42.059 0.055 0.000 0.890 177 L HN 0.617 nan 8.230 nan 0.000 0.432 178 S N -0.379 115.346 115.700 0.041 0.000 2.579 178 S HA 0.239 4.709 4.470 0.000 0.000 0.275 178 S C 0.348 174.935 174.600 -0.022 0.000 1.345 178 S CA -0.698 57.497 58.200 -0.007 0.000 1.031 178 S CB 0.728 63.923 63.200 -0.008 0.000 0.892 178 S HN 0.286 nan 8.310 nan 0.000 0.529 179 S N 1.665 117.332 115.700 -0.054 0.000 2.554 179 S HA 0.746 5.216 4.470 0.000 0.000 0.278 179 S C 0.369 174.915 174.600 -0.090 0.000 1.242 179 S CA -0.783 57.379 58.200 -0.064 0.000 1.051 179 S CB 1.091 64.254 63.200 -0.062 0.000 0.986 179 S HN 1.017 nan 8.310 nan 0.000 0.502 180 T N -1.884 112.604 114.554 -0.110 0.000 2.762 180 T HA 0.426 4.776 4.350 0.000 0.000 0.301 180 T C 0.309 174.935 174.700 -0.123 0.000 1.299 180 T CA -1.200 60.816 62.100 -0.140 0.000 1.005 180 T CB 1.127 69.863 68.868 -0.221 0.000 1.377 180 T HN 0.524 nan 8.240 nan 0.000 0.504 181 K N -0.148 120.180 120.400 -0.120 0.000 2.439 181 K HA 0.029 4.350 4.320 0.000 0.000 0.197 181 K C 1.651 178.192 176.600 -0.097 0.000 1.041 181 K CA 0.048 56.279 56.287 -0.093 0.000 0.970 181 K CB -0.046 32.411 32.500 -0.071 0.000 0.773 181 K HN 0.209 nan 8.250 nan 0.000 0.479 182 R N 0.715 121.132 120.500 -0.138 0.000 2.066 182 R HA 0.148 4.488 4.340 0.000 0.000 0.232 182 R C 0.859 177.102 176.300 -0.095 0.000 1.131 182 R CA 0.699 56.726 56.100 -0.121 0.000 0.955 182 R CB -0.731 29.467 30.300 -0.170 0.000 0.851 182 R HN 0.173 nan 8.270 nan 0.000 0.432 183 L N -1.384 119.773 121.223 -0.110 0.000 2.775 183 L HA 0.472 4.812 4.340 0.000 0.000 0.263 183 L C -2.752 174.076 176.870 -0.070 0.000 1.017 183 L CA -2.127 52.667 54.840 -0.077 0.000 0.891 183 L CB 2.315 44.329 42.059 -0.075 0.000 1.482 183 L HN -0.088 nan 8.230 nan 0.000 0.410 184 P HA 0.353 nan 4.420 nan 0.000 0.328 184 P C -0.987 176.325 177.300 0.021 0.000 1.288 184 P CA -0.537 62.549 63.100 -0.023 0.000 0.786 184 P CB 0.727 32.413 31.700 -0.023 0.000 1.388 185 S N -1.044 114.657 115.700 0.000 0.000 2.568 185 S HA 0.040 4.510 4.470 0.000 0.000 0.282 185 S C 0.979 175.602 174.600 0.037 0.000 1.338 185 S CA -0.050 58.139 58.200 -0.018 0.000 1.045 185 S CB -0.423 62.714 63.200 -0.105 0.000 0.873 185 S HN 0.386 nan 8.310 nan 0.000 0.516 186 Y N 3.517 123.865 120.300 0.080 0.000 2.200 186 Y HA 0.026 4.576 4.550 0.000 0.000 0.290 186 Y C 1.914 177.779 175.900 -0.058 0.000 1.137 186 Y CA 0.779 58.895 58.100 0.028 0.000 1.163 186 Y CB -0.905 37.630 38.460 0.125 0.000 0.988 186 Y HN 0.523 nan 8.280 nan 0.000 0.518 187 L N 1.017 122.130 121.223 -0.183 0.000 2.064 187 L HA -0.349 3.991 4.340 0.000 0.000 0.216 187 L C 2.883 179.805 176.870 0.087 0.000 1.077 187 L CA 2.182 57.036 54.840 0.025 0.000 0.766 187 L CB -1.004 41.046 42.059 -0.014 0.000 0.890 187 L HN 0.594 nan 8.230 nan 0.000 0.435 188 S N 0.275 115.992 115.700 0.027 0.000 2.392 188 S HA -0.277 4.193 4.470 0.000 0.000 0.232 188 S C 2.054 176.699 174.600 0.074 0.000 1.041 188 S CA 1.268 59.508 58.200 0.066 0.000 1.026 188 S CB -0.413 62.803 63.200 0.025 0.000 0.845 188 S HN 0.425 nan 8.310 nan 0.000 0.465 189 A N 0.306 123.103 122.820 -0.038 0.000 2.121 189 A HA 0.265 4.585 4.320 0.000 0.000 0.218 189 A C 0.880 178.405 177.584 -0.099 0.000 1.154 189 A CA 0.386 52.357 52.037 -0.111 0.000 0.679 189 A CB -0.688 18.186 19.000 -0.210 0.000 0.795 189 A HN 0.505 nan 8.150 nan 0.000 0.458 190 F N 0.839 120.844 119.950 0.092 0.000 2.188 190 F HA 0.309 4.836 4.527 0.000 0.000 0.279 190 F C 1.506 177.320 175.800 0.024 0.000 1.210 190 F CA -0.186 57.839 58.000 0.042 0.000 1.200 190 F CB -0.004 39.064 39.000 0.114 0.000 1.552 190 F HN 0.117 nan 8.300 nan 0.000 0.507 191 S N -0.774 115.097 115.700 0.284 0.000 2.593 191 S HA 0.381 4.851 4.470 0.000 0.000 0.297 191 S C 0.545 175.137 174.600 -0.013 0.000 1.112 191 S CA -0.578 57.695 58.200 0.122 0.000 1.043 191 S CB 1.847 65.147 63.200 0.166 0.000 1.054 191 S HN 0.578 nan 8.310 nan 0.000 0.516 192 K N 2.609 122.855 120.400 -0.257 0.000 2.015 192 K HA -0.309 4.011 4.320 0.000 0.000 0.216 192 K C 1.482 177.957 176.600 -0.208 0.000 1.052 192 K CA 2.506 58.457 56.287 -0.560 0.000 0.937 192 K CB -1.064 31.168 32.500 -0.447 0.000 0.719 192 K HN 0.695 nan 8.250 nan 0.000 0.446 193 N N 0.087 118.748 118.700 -0.064 0.000 2.120 193 N HA -0.165 4.575 4.740 0.000 0.000 0.188 193 N C 1.646 177.148 175.510 -0.013 0.000 1.024 193 N CA 1.411 54.444 53.050 -0.028 0.000 0.852 193 N CB -0.865 37.610 38.487 -0.021 0.000 1.003 193 N HN 0.197 nan 8.380 nan 0.000 0.424 194 F N 0.552 120.458 119.950 -0.074 0.000 2.154 194 F HA -0.016 4.511 4.527 0.000 0.000 0.301 194 F C 2.031 177.784 175.800 -0.079 0.000 1.087 194 F CA 0.999 58.935 58.000 -0.106 0.000 1.274 194 F CB -0.001 38.904 39.000 -0.157 0.000 1.009 194 F HN 0.057 nan 8.300 nan 0.000 0.485 195 L N -0.799 120.550 121.223 0.210 0.000 2.270 195 L HA -0.055 4.285 4.340 0.000 0.000 0.210 195 L C 2.210 179.245 176.870 0.275 0.000 1.104 195 L CA 1.142 56.189 54.840 0.346 0.000 0.804 195 L CB -1.038 41.297 42.059 0.462 0.000 0.937 195 L HN 0.172 nan 8.230 nan 0.000 0.450 196 E N 0.480 120.750 120.200 0.117 0.000 2.001 196 E HA -0.182 4.168 4.350 0.000 0.000 0.195 196 E C 2.196 178.811 176.600 0.025 0.000 1.002 196 E CA 1.363 57.812 56.400 0.083 0.000 0.819 196 E CB 0.047 29.763 29.700 0.026 0.000 0.769 196 E HN 0.349 nan 8.360 nan 0.000 0.454 197 A N 1.440 124.218 122.820 -0.069 0.000 1.884 197 A HA -0.254 4.066 4.320 0.000 0.000 0.219 197 A C 2.495 179.987 177.584 -0.155 0.000 1.197 197 A CA 2.444 54.400 52.037 -0.134 0.000 0.637 197 A CB -0.827 18.032 19.000 -0.235 0.000 0.827 197 A HN 0.212 nan 8.150 nan 0.000 0.450 198 S N -1.211 114.356 115.700 -0.220 0.000 2.351 198 S HA -0.193 4.277 4.470 0.000 0.000 0.220 198 S C 1.892 176.242 174.600 -0.415 0.000 1.035 198 S CA 1.923 59.899 58.200 -0.374 0.000 1.031 198 S CB -0.634 62.252 63.200 -0.523 0.000 0.928 198 S HN 0.660 nan 8.310 nan 0.000 0.433 199 Y N 0.850 121.149 120.300 -0.002 0.000 2.286 199 Y HA 0.094 4.644 4.550 0.000 0.000 0.293 199 Y C 0.954 176.860 175.900 0.009 0.000 1.124 199 Y CA 0.305 58.415 58.100 0.018 0.000 1.178 199 Y CB -0.312 38.177 38.460 0.049 0.000 1.010 199 Y HN 0.103 nan 8.280 nan 0.000 0.536 200 D N 0.167 120.634 120.400 0.113 0.000 2.718 200 D HA -0.158 4.482 4.640 0.000 0.000 0.242 200 D C -1.185 175.169 176.300 0.090 0.000 1.123 200 D CA 0.742 54.783 54.000 0.068 0.000 0.690 200 D CB -1.120 39.701 40.800 0.035 0.000 1.059 200 D HN 0.196 nan 8.370 nan 0.000 0.429 201 S N 0.076 115.846 115.700 0.117 0.000 2.562 201 S HA 0.547 5.017 4.470 0.000 0.000 0.274 201 S C -2.662 172.005 174.600 0.112 0.000 1.160 201 S CA -1.186 57.073 58.200 0.099 0.000 0.933 201 S CB 2.819 66.075 63.200 0.092 0.000 1.100 201 S HN -0.046 nan 8.310 nan 0.000 0.468 202 P HA 0.073 nan 4.420 nan 0.000 0.268 202 P C 0.351 177.755 177.300 0.174 0.000 1.208 202 P CA -0.295 62.873 63.100 0.114 0.000 0.777 202 P CB 0.316 32.064 31.700 0.080 0.000 0.875 203 Y N 1.915 122.237 120.300 0.036 0.000 2.241 203 Y HA -0.267 4.283 4.550 0.000 0.000 0.286 203 Y C 1.679 177.587 175.900 0.013 0.000 1.166 203 Y CA 1.861 59.982 58.100 0.034 0.000 1.203 203 Y CB -0.790 37.696 38.460 0.043 0.000 0.977 203 Y HN 0.340 nan 8.280 nan 0.000 0.529 204 D N -0.272 120.181 120.400 0.088 0.000 2.144 204 D HA -0.208 4.432 4.640 0.000 0.000 0.199 204 D C 1.864 178.118 176.300 -0.078 0.000 0.984 204 D CA 1.693 55.676 54.000 -0.029 0.000 0.834 204 D CB -0.315 40.489 40.800 0.006 0.000 0.955 204 D HN 0.647 nan 8.370 nan 0.000 0.465 205 E N -0.329 119.850 120.200 -0.035 0.000 2.489 205 E HA 0.021 4.371 4.350 0.000 0.000 0.193 205 E C 1.752 178.304 176.600 -0.080 0.000 1.057 205 E CA -0.041 56.330 56.400 -0.048 0.000 0.866 205 E CB 0.082 29.773 29.700 -0.015 0.000 0.916 205 E HN 0.185 nan 8.360 nan 0.000 0.500 206 I N 1.057 121.568 120.570 -0.099 0.000 2.867 206 I HA -0.104 4.066 4.170 0.000 0.000 0.265 206 I C 1.707 177.690 176.117 -0.223 0.000 1.162 206 I CA 0.641 61.858 61.300 -0.139 0.000 1.471 206 I CB 0.304 38.307 38.000 0.005 0.000 1.123 206 I HN 0.139 nan 8.210 nan 0.000 0.440 207 E N 0.008 120.016 120.200 -0.319 0.000 2.482 207 E HA -0.130 4.220 4.350 0.000 0.000 0.196 207 E C 0.736 177.219 176.600 -0.194 0.000 1.047 207 E CA 0.432 56.644 56.400 -0.313 0.000 0.869 207 E CB -0.237 29.177 29.700 -0.475 0.000 0.836 207 E HN 0.428 nan 8.360 nan 0.000 0.520 208 Q N 0.786 120.493 119.800 -0.156 0.000 3.008 208 Q HA 0.300 4.640 4.340 0.000 0.000 0.307 208 Q C -1.012 174.925 176.000 -0.106 0.000 1.273 208 Q CA -0.055 55.681 55.803 -0.112 0.000 1.091 208 Q CB 0.529 29.214 28.738 -0.089 0.000 1.393 208 Q HN 0.172 nan 8.270 nan 0.000 0.521 209 T N -0.844 113.640 114.554 -0.117 0.000 5.325 209 T HA -0.016 4.334 4.350 0.000 0.000 0.264 209 T C -0.547 174.067 174.700 -0.143 0.000 2.125 209 T CA -0.129 61.901 62.100 -0.117 0.000 2.438 209 T CB -1.263 67.536 68.868 -0.115 0.000 0.483 209 T HN 0.407 nan 8.240 nan 0.000 0.284 210 L N -0.577 120.566 121.223 -0.134 0.000 3.574 210 L HA 0.727 5.067 4.340 0.000 0.000 0.216 210 L C -0.665 176.142 176.870 -0.105 0.000 1.375 210 L CA -0.471 54.291 54.840 -0.128 0.000 1.601 210 L CB 0.048 42.012 42.059 -0.159 0.000 1.881 210 L HN 0.248 nan 8.230 nan 0.000 0.683 211 L N 0.808 121.966 121.223 -0.109 0.000 2.482 211 L HA 0.335 4.675 4.340 0.000 0.000 0.273 211 L C -0.383 176.438 176.870 -0.082 0.000 1.228 211 L CA 0.942 55.730 54.840 -0.086 0.000 0.827 211 L CB 0.728 42.736 42.059 -0.085 0.000 1.099 211 L HN 0.705 nan 8.230 nan 0.000 0.494 212 Q N 0.982 120.740 119.800 -0.070 0.000 2.973 212 Q HA 0.249 4.589 4.340 0.000 0.000 0.313 212 Q C -1.621 174.341 176.000 -0.064 0.000 0.860 212 Q CA -0.527 55.235 55.803 -0.068 0.000 0.780 212 Q CB 0.700 29.395 28.738 -0.071 0.000 1.485 212 Q HN 0.449 nan 8.270 nan 0.000 0.453 213 E N 0.696 120.860 120.200 -0.060 0.000 3.170 213 E HA 0.244 4.594 4.350 0.000 0.000 0.212 213 E C -1.138 175.426 176.600 -0.060 0.000 1.143 213 E CA -0.253 56.112 56.400 -0.057 0.000 1.139 213 E CB 0.686 30.358 29.700 -0.047 0.000 1.346 213 E HN 0.316 nan 8.360 nan 0.000 0.432 214 E N 1.655 121.811 120.200 -0.073 0.000 2.146 214 E HA 0.118 4.468 4.350 0.000 0.000 0.282 214 E C 0.055 176.604 176.600 -0.085 0.000 0.989 214 E CA 0.015 56.368 56.400 -0.079 0.000 0.799 214 E CB 1.302 30.947 29.700 -0.091 0.000 1.088 214 E HN 0.519 nan 8.360 nan 0.000 0.397 215 Q N 2.211 121.971 119.800 -0.066 0.000 2.178 215 Q HA 0.113 4.453 4.340 0.000 0.000 0.197 215 Q C -0.145 175.818 176.000 -0.063 0.000 0.998 215 Q CA -0.199 55.569 55.803 -0.058 0.000 0.845 215 Q CB 0.050 28.767 28.738 -0.036 0.000 0.943 215 Q HN 0.393 nan 8.270 nan 0.000 0.514 216 E N 2.319 122.510 120.200 -0.015 0.000 2.481 216 E HA -0.049 4.301 4.350 0.000 0.000 0.240 216 E C 0.692 177.244 176.600 -0.079 0.000 1.193 216 E CA 0.405 56.816 56.400 0.019 0.000 0.955 216 E CB 0.112 29.938 29.700 0.210 0.000 1.006 216 E HN 0.493 nan 8.360 nan 0.000 0.483 217 G N 2.719 111.416 108.800 -0.171 0.000 2.982 217 G HA2 -0.282 3.678 3.960 0.000 0.000 0.193 217 G HA3 -0.282 3.678 3.960 0.000 0.000 0.193 217 G C 1.264 175.933 174.900 -0.385 0.000 1.431 217 G CA 0.410 45.325 45.100 -0.307 0.000 0.787 217 G HN 0.452 nan 8.290 nan 0.000 0.720 218 V N 0.304 119.822 119.914 -0.661 0.000 3.406 218 V HA 0.280 4.400 4.120 0.000 0.000 0.263 218 V C 0.518 176.433 176.094 -0.297 0.000 1.172 218 V CA 0.615 62.529 62.300 -0.642 0.000 1.140 218 V CB -0.316 30.793 31.823 -1.191 0.000 0.784 218 V HN 0.263 nan 8.190 nan 0.000 0.467 219 I N -0.560 119.876 120.570 -0.224 0.000 2.466 219 I HA 0.494 4.664 4.170 0.000 0.000 0.289 219 I C -0.705 175.316 176.117 -0.159 0.000 1.026 219 I CA -0.291 60.992 61.300 -0.028 0.000 1.078 219 I CB 1.974 40.086 38.000 0.186 0.000 1.249 219 I HN -0.227 nan 8.210 nan 0.000 0.429 220 V N 4.569 124.342 119.914 -0.236 0.000 3.141 220 V HA 0.504 4.624 4.120 0.000 0.000 0.312 220 V C -0.395 175.402 176.094 -0.495 0.000 1.157 220 V CA -1.115 60.949 62.300 -0.393 0.000 1.041 220 V CB 2.419 34.131 31.823 -0.186 0.000 1.071 220 V HN 0.533 nan 8.190 nan 0.000 0.441 221 K N 1.016 121.161 120.400 -0.425 0.000 2.159 221 K HA 0.644 4.964 4.320 0.000 0.000 0.266 221 K C -0.766 175.779 176.600 -0.090 0.000 0.975 221 K CA -0.525 55.631 56.287 -0.218 0.000 0.865 221 K CB 1.497 33.981 32.500 -0.026 0.000 1.087 221 K HN 0.594 nan 8.250 nan 0.000 0.446 222 M N 4.085 123.661 119.600 -0.041 0.000 2.291 222 M HA 0.187 4.667 4.480 0.000 0.000 0.324 222 M C -1.333 174.965 176.300 -0.004 0.000 1.148 222 M CA -1.756 53.533 55.300 -0.019 0.000 1.104 222 M CB 1.071 33.673 32.600 0.002 0.000 1.483 222 M HN 0.574 nan 8.290 nan 0.000 0.467 223 P HA 0.060 nan 4.420 nan 0.000 0.212 223 P C -0.362 176.943 177.300 0.008 0.000 1.179 223 P CA 1.208 64.308 63.100 0.000 0.000 0.898 223 P CB 0.332 32.028 31.700 -0.006 0.000 0.775 224 K N 0.000 120.405 120.400 0.009 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.296 56.287 0.016 0.000 0.838 224 K CB 0.000 32.507 32.500 0.012 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543