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 2nox_1_M DATA FIRST_RESID 40 DATA SEQUENCE DMSYGDYLGL DQILSAQHPL SPDHNEMLFI VQHQTTELWM KLMLHELRAA DATA SEQUENCE RDGVKSDQLQ PAFKMLARVS RIMDQLVQAW NVLATMTPPE YSAMRPYLGA DATA SEQUENCE SSGFQSYQYR EIEFILGNKN AAMLRPHAHR PEHLELVETA LHTPSMYDEA DATA SEQUENCE IRLMARRGFQ IDPEVVERDW TQPTQYNASV EAAWLEVYRN PSAHWELYEL DATA SEQUENCE GEKFVDLEDA FRQWRFRHVT TVERVIGFKR XXXXXEGVSY LRRMLDVVLF DATA SEQUENCE PELWKLRTDL 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 40 D HA 0.000 nan 4.640 nan 0.000 0.175 40 D C 0.000 176.305 176.300 0.008 0.000 2.045 40 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 40 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 41 M N 0.306 119.912 119.600 0.011 0.000 2.449 41 M HA 0.548 5.028 4.480 -0.000 0.000 0.291 41 M C -1.263 175.062 176.300 0.043 0.000 1.148 41 M CA -0.264 55.054 55.300 0.030 0.000 0.925 41 M CB 2.052 34.675 32.600 0.038 0.000 1.767 41 M HN 1.144 nan 8.290 nan 0.000 0.503 42 S N 2.400 118.140 115.700 0.068 0.000 2.693 42 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 42 S C 0.686 175.382 174.600 0.160 0.000 1.192 42 S CA -0.293 57.968 58.200 0.102 0.000 0.994 42 S CB 0.931 64.188 63.200 0.096 0.000 1.012 42 S HN 0.894 nan 8.310 nan 0.000 0.550 43 Y N 2.189 122.519 120.300 0.049 0.000 2.002 43 Y HA -0.173 4.377 4.550 -0.000 0.000 0.268 43 Y C 2.458 178.411 175.900 0.089 0.000 1.177 43 Y CA 2.555 60.700 58.100 0.075 0.000 1.111 43 Y CB -1.199 37.285 38.460 0.039 0.000 0.952 43 Y HN 0.857 nan 8.280 nan 0.000 0.491 44 G N -0.300 108.636 108.800 0.227 0.000 2.469 44 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 44 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 44 G C 1.351 176.262 174.900 0.020 0.000 1.150 44 G CA 1.336 46.493 45.100 0.094 0.000 0.763 44 G HN 0.539 nan 8.290 nan 0.000 0.561 45 D N -0.770 119.663 120.400 0.054 0.000 2.149 45 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 45 D C 1.995 178.316 176.300 0.036 0.000 0.972 45 D CA 0.808 54.830 54.000 0.037 0.000 0.835 45 D CB -0.142 40.690 40.800 0.054 0.000 0.966 45 D HN 0.391 nan 8.370 nan 0.000 0.476 46 Y N 1.680 121.937 120.300 -0.072 0.000 2.145 46 Y HA -0.102 4.448 4.550 -0.000 0.000 0.286 46 Y C 1.973 177.793 175.900 -0.134 0.000 1.145 46 Y CA 1.249 59.293 58.100 -0.094 0.000 1.148 46 Y CB -0.369 38.032 38.460 -0.099 0.000 0.981 46 Y HN -0.140 nan 8.280 nan 0.000 0.507 47 L N -0.135 120.919 121.223 -0.282 0.000 2.592 47 L HA 0.229 4.569 4.340 -0.000 0.000 0.227 47 L C 1.457 178.169 176.870 -0.263 0.000 1.127 47 L CA 0.484 55.090 54.840 -0.391 0.000 0.884 47 L CB -0.607 41.202 42.059 -0.417 0.000 1.065 47 L HN 0.453 nan 8.230 nan 0.000 0.457 48 G N 0.570 109.262 108.800 -0.180 0.000 2.305 48 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.287 48 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.287 48 G C 0.888 175.730 174.900 -0.096 0.000 1.036 48 G CA 0.284 45.312 45.100 -0.120 0.000 0.887 48 G HN 0.358 nan 8.290 nan 0.000 0.505 49 L N -0.872 120.302 121.223 -0.082 0.000 2.191 49 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 49 L C 2.435 179.291 176.870 -0.023 0.000 1.103 49 L CA 1.542 56.353 54.840 -0.048 0.000 0.769 49 L CB -0.312 41.745 42.059 -0.003 0.000 0.908 49 L HN 0.210 nan 8.230 nan 0.000 0.438 50 D N -0.096 120.296 120.400 -0.014 0.000 2.144 50 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 50 D C 2.260 178.556 176.300 -0.007 0.000 0.984 50 D CA 1.164 55.162 54.000 -0.003 0.000 0.834 50 D CB 0.013 40.815 40.800 0.003 0.000 0.955 50 D HN 0.487 nan 8.370 nan 0.000 0.465 51 Q N -0.127 119.662 119.800 -0.018 0.000 2.061 51 Q HA 0.005 4.345 4.340 -0.000 0.000 0.195 51 Q C 2.290 178.273 176.000 -0.029 0.000 0.967 51 Q CA 0.323 56.117 55.803 -0.014 0.000 0.829 51 Q CB 0.242 28.968 28.738 -0.020 0.000 0.900 51 Q HN 0.169 nan 8.270 nan 0.000 0.450 52 I N 0.773 121.311 120.570 -0.053 0.000 2.151 52 I HA -0.228 3.942 4.170 -0.000 0.000 0.243 52 I C 1.771 177.848 176.117 -0.066 0.000 1.080 52 I CA 1.427 62.685 61.300 -0.071 0.000 1.339 52 I CB -0.601 37.342 38.000 -0.096 0.000 1.039 52 I HN 0.252 nan 8.210 nan 0.000 0.409 53 L N 0.354 121.546 121.223 -0.051 0.000 2.611 53 L HA 0.075 4.415 4.340 -0.000 0.000 0.229 53 L C 1.497 178.336 176.870 -0.051 0.000 1.137 53 L CA 0.657 55.469 54.840 -0.048 0.000 0.901 53 L CB -0.656 41.388 42.059 -0.024 0.000 1.098 53 L HN 0.275 nan 8.230 nan 0.000 0.456 54 S N -2.810 112.861 115.700 -0.049 0.000 2.843 54 S HA 0.412 4.882 4.470 -0.000 0.000 0.249 54 S C 1.030 175.565 174.600 -0.108 0.000 1.047 54 S CA 0.158 58.329 58.200 -0.049 0.000 1.042 54 S CB 0.498 63.710 63.200 0.020 0.000 0.936 54 S HN 0.094 nan 8.310 nan 0.000 0.531 55 A N 0.463 123.177 122.820 -0.177 0.000 2.387 55 A HA 0.453 4.773 4.320 -0.000 0.000 0.234 55 A C 0.301 177.604 177.584 -0.468 0.000 1.253 55 A CA -0.191 51.734 52.037 -0.186 0.000 0.894 55 A CB 0.053 19.021 19.000 -0.054 0.000 0.963 55 A HN 0.490 nan 8.150 nan 0.000 0.508 56 Q N 1.599 121.045 119.800 -0.590 0.000 2.368 56 Q HA 0.416 4.756 4.340 -0.000 0.000 0.256 56 Q C -1.128 174.535 176.000 -0.562 0.000 0.980 56 Q CA 0.192 55.727 55.803 -0.446 0.000 0.887 56 Q CB 0.714 29.326 28.738 -0.209 0.000 1.221 56 Q HN 0.445 nan 8.270 nan 0.000 0.458 57 H N 2.471 121.551 119.070 0.016 0.000 2.448 57 H HA 0.285 4.841 4.556 -0.000 0.000 0.237 57 H C -2.376 172.961 175.328 0.015 0.000 1.391 57 H CA -2.019 54.037 56.048 0.014 0.000 1.477 57 H CB 0.440 30.213 29.762 0.018 0.000 1.520 57 H HN 0.446 nan 8.280 nan 0.000 0.502 58 P HA -0.003 nan 4.420 nan 0.000 0.268 58 P C 0.743 178.050 177.300 0.011 0.000 1.205 58 P CA -0.425 62.693 63.100 0.029 0.000 0.771 58 P CB 1.376 33.066 31.700 -0.018 0.000 0.858 59 L N 0.962 122.175 121.223 -0.017 0.000 2.556 59 L HA 0.149 4.489 4.340 -0.000 0.000 0.226 59 L C 1.114 177.859 176.870 -0.208 0.000 1.089 59 L CA 0.937 55.773 54.840 -0.007 0.000 0.864 59 L CB -0.598 41.515 42.059 0.090 0.000 1.067 59 L HN 0.377 nan 8.230 nan 0.000 0.477 60 S N -0.423 115.037 115.700 -0.400 0.000 2.690 60 S HA 0.509 4.979 4.470 -0.000 0.000 0.291 60 S C -1.925 172.395 174.600 -0.466 0.000 1.138 60 S CA -1.060 56.618 58.200 -0.870 0.000 1.013 60 S CB 1.326 64.109 63.200 -0.694 0.000 1.053 60 S HN -0.019 nan 8.310 nan 0.000 0.539 61 P HA 0.256 nan 4.420 nan 0.000 0.255 61 P C -0.340 176.889 177.300 -0.119 0.000 1.248 61 P CA 0.008 62.990 63.100 -0.195 0.000 0.807 61 P CB -0.321 31.297 31.700 -0.137 0.000 1.150 62 D N -0.758 119.554 120.400 -0.147 0.000 2.399 62 D HA -0.053 4.587 4.640 -0.000 0.000 0.241 62 D C 1.369 177.666 176.300 -0.005 0.000 1.133 62 D CA 0.048 54.017 54.000 -0.053 0.000 0.890 62 D CB 0.605 41.367 40.800 -0.063 0.000 1.201 62 D HN 0.058 nan 8.370 nan 0.000 0.432 63 H N 2.494 121.548 119.070 -0.026 0.000 2.462 63 H HA 0.064 4.620 4.556 -0.000 0.000 0.292 63 H C 0.739 176.075 175.328 0.014 0.000 1.049 63 H CA 1.323 57.367 56.048 -0.007 0.000 1.334 63 H CB 0.253 30.015 29.762 -0.000 0.000 1.404 63 H HN 0.347 nan 8.280 nan 0.000 0.544 64 N N 0.486 119.110 118.700 -0.126 0.000 2.398 64 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 64 N C 1.227 176.723 175.510 -0.022 0.000 1.122 64 N CA 0.402 53.389 53.050 -0.107 0.000 0.866 64 N CB 0.231 38.749 38.487 0.052 0.000 0.970 64 N HN 0.631 nan 8.380 nan 0.000 0.462 65 E N 0.641 120.819 120.200 -0.037 0.000 2.158 65 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 65 E C 1.776 178.423 176.600 0.078 0.000 0.982 65 E CA 0.410 56.836 56.400 0.043 0.000 0.823 65 E CB 0.151 29.838 29.700 -0.022 0.000 0.766 65 E HN -0.011 nan 8.360 nan 0.000 0.468 66 M N 0.789 120.372 119.600 -0.028 0.000 2.106 66 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 66 M C 2.012 178.315 176.300 0.005 0.000 1.068 66 M CA 1.178 56.460 55.300 -0.031 0.000 1.100 66 M CB -0.492 32.052 32.600 -0.093 0.000 1.351 66 M HN 0.313 nan 8.290 nan 0.000 0.404 67 L N -0.498 120.727 121.223 0.004 0.000 1.994 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 67 L C 2.168 179.099 176.870 0.103 0.000 1.071 67 L CA 1.983 56.843 54.840 0.033 0.000 0.745 67 L CB -1.444 40.637 42.059 0.036 0.000 0.892 67 L HN 0.402 nan 8.230 nan 0.000 0.431 68 F N 0.048 120.023 119.950 0.041 0.000 2.115 68 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 68 F C 2.190 178.100 175.800 0.182 0.000 1.092 68 F CA 2.195 60.272 58.000 0.128 0.000 1.245 68 F CB -0.246 38.845 39.000 0.151 0.000 0.995 68 F HN 0.142 nan 8.300 nan 0.000 0.481 69 I N -1.147 119.518 120.570 0.157 0.000 2.233 69 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 69 I C 2.205 178.316 176.117 -0.010 0.000 1.093 69 I CA 1.001 62.324 61.300 0.039 0.000 1.380 69 I CB -0.515 37.523 38.000 0.063 0.000 1.067 69 I HN -0.076 nan 8.210 nan 0.000 0.413 70 V N 0.528 120.432 119.914 -0.017 0.000 2.667 70 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 70 V C 2.362 178.409 176.094 -0.078 0.000 1.065 70 V CA 1.599 63.870 62.300 -0.049 0.000 1.083 70 V CB -0.492 31.301 31.823 -0.049 0.000 0.692 70 V HN 0.448 nan 8.190 nan 0.000 0.468 71 Q N 0.072 119.809 119.800 -0.105 0.000 2.084 71 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 71 Q C 2.039 177.879 176.000 -0.267 0.000 0.978 71 Q CA 2.135 57.811 55.803 -0.212 0.000 0.844 71 Q CB -0.281 28.291 28.738 -0.277 0.000 0.898 71 Q HN 0.766 nan 8.270 nan 0.000 0.426 72 H N -0.533 118.372 119.070 -0.275 0.000 2.357 72 H HA -0.047 4.509 4.556 -0.000 0.000 0.301 72 H C 1.974 177.209 175.328 -0.155 0.000 1.082 72 H CA 1.824 57.733 56.048 -0.233 0.000 1.342 72 H CB 0.184 29.788 29.762 -0.263 0.000 1.389 72 H HN 0.402 nan 8.280 nan 0.000 0.511 73 Q N -0.430 119.360 119.800 -0.016 0.000 2.096 73 Q HA -0.108 4.232 4.340 -0.000 0.000 0.197 73 Q C 2.452 178.393 176.000 -0.098 0.000 0.964 73 Q CA 1.693 57.464 55.803 -0.053 0.000 0.838 73 Q CB -0.039 28.662 28.738 -0.062 0.000 0.906 73 Q HN 0.618 nan 8.270 nan 0.000 0.444 74 T N -1.009 113.479 114.554 -0.111 0.000 2.665 74 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 74 T C 2.030 176.690 174.700 -0.066 0.000 1.035 74 T CA 1.913 63.930 62.100 -0.138 0.000 1.151 74 T CB -0.885 67.930 68.868 -0.090 0.000 0.862 74 T HN 0.112 nan 8.240 nan 0.000 0.438 75 T N 1.583 116.120 114.554 -0.028 0.000 2.708 75 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 75 T C 2.050 176.759 174.700 0.015 0.000 1.037 75 T CA 1.371 63.491 62.100 0.034 0.000 1.146 75 T CB -0.379 68.459 68.868 -0.050 0.000 0.865 75 T HN 0.423 nan 8.240 nan 0.000 0.435 76 E N 0.802 120.977 120.200 -0.042 0.000 2.097 76 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 76 E C 2.264 178.812 176.600 -0.086 0.000 1.000 76 E CA 0.890 57.246 56.400 -0.073 0.000 0.804 76 E CB -0.445 29.207 29.700 -0.079 0.000 0.740 76 E HN 0.415 nan 8.360 nan 0.000 0.454 77 L N -0.876 120.277 121.223 -0.116 0.000 2.027 77 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 77 L C 2.400 179.200 176.870 -0.117 0.000 1.074 77 L CA 1.277 56.011 54.840 -0.177 0.000 0.745 77 L CB -0.360 41.516 42.059 -0.305 0.000 0.898 77 L HN 0.217 nan 8.230 nan 0.000 0.433 78 W N -0.765 120.471 121.300 -0.107 0.000 2.331 78 W HA -0.278 4.382 4.660 0.000 0.000 0.291 78 W C 2.563 179.008 176.519 -0.124 0.000 1.214 78 W CA 0.583 57.864 57.345 -0.106 0.000 1.228 78 W CB -0.136 29.262 29.460 -0.103 0.000 1.135 78 W HN 0.146 nan 8.180 nan 0.000 0.537 79 M N -0.225 119.431 119.600 0.092 0.000 2.175 79 M HA -0.192 4.288 4.480 -0.000 0.000 0.264 79 M C 2.176 178.450 176.300 -0.045 0.000 1.063 79 M CA 1.487 56.766 55.300 -0.035 0.000 1.119 79 M CB -0.533 32.008 32.600 -0.098 0.000 1.377 79 M HN -0.092 nan 8.290 nan 0.000 0.415 80 K N 0.789 121.161 120.400 -0.046 0.000 2.020 80 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 80 K C 1.855 178.463 176.600 0.013 0.000 1.050 80 K CA 1.528 57.792 56.287 -0.039 0.000 0.929 80 K CB -0.247 32.212 32.500 -0.069 0.000 0.714 80 K HN 0.133 nan 8.250 nan 0.000 0.443 81 L N 1.003 122.250 121.223 0.041 0.000 2.083 81 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 81 L C 2.165 179.104 176.870 0.116 0.000 1.083 81 L CA 1.640 56.536 54.840 0.094 0.000 0.752 81 L CB -0.293 41.878 42.059 0.187 0.000 0.899 81 L HN 0.329 nan 8.230 nan 0.000 0.433 82 M N -1.550 118.087 119.600 0.062 0.000 2.086 82 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 82 M C 2.226 178.516 176.300 -0.017 0.000 1.067 82 M CA 1.833 57.126 55.300 -0.011 0.000 1.116 82 M CB -0.363 32.180 32.600 -0.094 0.000 1.348 82 M HN 0.301 nan 8.290 nan 0.000 0.407 83 L N -1.113 120.100 121.223 -0.017 0.000 1.990 83 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 83 L C 2.551 179.438 176.870 0.028 0.000 1.072 83 L CA 1.890 56.721 54.840 -0.014 0.000 0.755 83 L CB -0.935 41.114 42.059 -0.017 0.000 0.889 83 L HN 0.372 nan 8.230 nan 0.000 0.432 84 H N -0.041 119.011 119.070 -0.029 0.000 2.321 84 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 84 H C 2.204 177.522 175.328 -0.018 0.000 1.102 84 H CA 2.148 58.185 56.048 -0.018 0.000 1.266 84 H CB 0.194 29.950 29.762 -0.010 0.000 1.363 84 H HN 0.244 nan 8.280 nan 0.000 0.492 85 E N 0.214 120.446 120.200 0.053 0.000 2.107 85 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 85 E C 2.649 179.211 176.600 -0.063 0.000 0.982 85 E CA 0.751 57.142 56.400 -0.015 0.000 0.809 85 E CB -0.221 29.499 29.700 0.034 0.000 0.756 85 E HN 0.531 nan 8.360 nan 0.000 0.459 86 L N 0.562 121.751 121.223 -0.057 0.000 2.056 86 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 86 L C 2.690 179.522 176.870 -0.063 0.000 1.078 86 L CA 1.070 55.871 54.840 -0.066 0.000 0.749 86 L CB -0.251 41.770 42.059 -0.064 0.000 0.901 86 L HN 0.028 nan 8.230 nan 0.000 0.433 87 R N -0.292 120.166 120.500 -0.071 0.000 2.092 87 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 87 R C 2.337 178.582 176.300 -0.091 0.000 1.119 87 R CA 1.315 57.373 56.100 -0.071 0.000 0.970 87 R CB -0.396 29.861 30.300 -0.071 0.000 0.864 87 R HN 0.340 nan 8.270 nan 0.000 0.440 88 A N 1.014 123.755 122.820 -0.132 0.000 1.968 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 88 A C 2.297 179.830 177.584 -0.084 0.000 1.169 88 A CA 1.356 53.319 52.037 -0.124 0.000 0.638 88 A CB -0.320 18.577 19.000 -0.172 0.000 0.812 88 A HN 0.364 nan 8.150 nan 0.000 0.446 89 A N -0.073 122.703 122.820 -0.074 0.000 1.898 89 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 89 A C 2.216 179.773 177.584 -0.045 0.000 1.181 89 A CA 1.593 53.595 52.037 -0.057 0.000 0.620 89 A CB -0.469 18.497 19.000 -0.057 0.000 0.819 89 A HN 0.532 nan 8.150 nan 0.000 0.442 90 R N -0.295 120.182 120.500 -0.038 0.000 2.081 90 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 90 R C 1.314 177.593 176.300 -0.035 0.000 1.131 90 R CA 1.863 57.952 56.100 -0.018 0.000 0.960 90 R CB -0.317 29.973 30.300 -0.017 0.000 0.856 90 R HN 0.419 nan 8.270 nan 0.000 0.436 91 D N -0.668 119.702 120.400 -0.049 0.000 2.144 91 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 91 D C 1.692 177.960 176.300 -0.053 0.000 0.984 91 D CA 1.482 55.451 54.000 -0.052 0.000 0.834 91 D CB -0.477 40.289 40.800 -0.056 0.000 0.955 91 D HN 0.503 nan 8.370 nan 0.000 0.465 92 G N 0.465 109.229 108.800 -0.060 0.000 2.422 92 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 92 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 92 G C 1.833 176.689 174.900 -0.075 0.000 1.146 92 G CA 0.687 45.742 45.100 -0.074 0.000 0.769 92 G HN 0.236 nan 8.290 nan 0.000 0.547 93 V N 0.891 120.774 119.914 -0.051 0.000 2.295 93 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 93 V C 2.767 178.839 176.094 -0.036 0.000 1.049 93 V CA 2.080 64.362 62.300 -0.029 0.000 1.024 93 V CB -0.428 31.413 31.823 0.031 0.000 0.648 93 V HN 0.329 nan 8.190 nan 0.000 0.447 94 K N 0.914 121.290 120.400 -0.039 0.000 2.152 94 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 94 K C 1.952 178.528 176.600 -0.039 0.000 1.048 94 K CA 1.830 58.090 56.287 -0.044 0.000 0.933 94 K CB -0.303 32.168 32.500 -0.049 0.000 0.721 94 K HN 0.633 nan 8.250 nan 0.000 0.447 95 S N 0.232 115.907 115.700 -0.042 0.000 2.582 95 S HA 0.048 4.518 4.470 -0.000 0.000 0.234 95 S C -0.267 174.310 174.600 -0.040 0.000 0.961 95 S CA -0.284 57.894 58.200 -0.037 0.000 0.953 95 S CB -0.011 63.167 63.200 -0.037 0.000 0.800 95 S HN 0.176 nan 8.310 nan 0.000 0.471 96 D N 1.015 121.388 120.400 -0.044 0.000 2.945 96 D HA -0.146 4.494 4.640 -0.000 0.000 0.225 96 D C -0.626 175.638 176.300 -0.061 0.000 1.158 96 D CA 0.807 54.781 54.000 -0.044 0.000 0.805 96 D CB -1.428 39.356 40.800 -0.026 0.000 1.098 96 D HN 0.677 nan 8.370 nan 0.000 0.426 97 Q N 0.215 119.966 119.800 -0.083 0.000 2.788 97 Q HA 0.343 4.683 4.340 -0.000 0.000 0.285 97 Q C 1.621 177.516 176.000 -0.176 0.000 1.063 97 Q CA -0.316 55.427 55.803 -0.100 0.000 0.958 97 Q CB 0.861 29.556 28.738 -0.073 0.000 1.211 97 Q HN 0.282 nan 8.270 nan 0.000 0.478 98 L N 0.145 121.212 121.223 -0.260 0.000 2.156 98 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 98 L C 2.167 178.569 176.870 -0.780 0.000 1.095 98 L CA 0.902 55.398 54.840 -0.572 0.000 0.770 98 L CB -0.113 41.567 42.059 -0.633 0.000 0.914 98 L HN 0.536 nan 8.230 nan 0.000 0.439 99 Q N 0.054 119.631 119.800 -0.372 0.000 2.050 99 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 99 Q C -0.075 175.885 176.000 -0.067 0.000 0.980 99 Q CA 1.569 57.279 55.803 -0.155 0.000 0.840 99 Q CB -1.555 27.180 28.738 -0.005 0.000 0.898 99 Q HN 0.424 nan 8.270 nan 0.000 0.424 100 P HA -0.080 nan 4.420 nan 0.000 0.216 100 P C 1.023 178.299 177.300 -0.040 0.000 1.153 100 P CA 1.880 64.957 63.100 -0.038 0.000 0.848 100 P CB -0.183 31.489 31.700 -0.046 0.000 0.787 101 A N -1.164 121.586 122.820 -0.117 0.000 1.933 101 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 101 A C 1.920 179.533 177.584 0.048 0.000 1.175 101 A CA 1.327 53.312 52.037 -0.086 0.000 0.628 101 A CB -1.687 17.221 19.000 -0.153 0.000 0.814 101 A HN 0.023 nan 8.150 nan 0.000 0.444 102 F N 0.272 120.216 119.950 -0.010 0.000 2.095 102 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 102 F C 2.224 178.009 175.800 -0.023 0.000 1.104 102 F CA 1.373 59.363 58.000 -0.017 0.000 1.232 102 F CB -0.848 38.157 39.000 0.008 0.000 0.987 102 F HN 0.251 nan 8.300 nan 0.000 0.475 103 K N 0.025 120.535 120.400 0.184 0.000 2.097 103 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 103 K C 2.010 178.641 176.600 0.053 0.000 1.049 103 K CA 1.477 57.820 56.287 0.093 0.000 0.933 103 K CB -0.137 32.404 32.500 0.068 0.000 0.717 103 K HN 0.231 nan 8.250 nan 0.000 0.442 104 M N 0.358 119.983 119.600 0.042 0.000 2.254 104 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 104 M C 1.934 178.232 176.300 -0.004 0.000 1.066 104 M CA 1.147 56.455 55.300 0.013 0.000 1.123 104 M CB -0.049 32.547 32.600 -0.008 0.000 1.388 104 M HN 0.101 nan 8.290 nan 0.000 0.425 105 L N -0.205 121.023 121.223 0.009 0.000 2.179 105 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 105 L C 2.864 179.706 176.870 -0.045 0.000 1.096 105 L CA 0.572 55.390 54.840 -0.036 0.000 0.779 105 L CB -0.763 41.276 42.059 -0.034 0.000 0.922 105 L HN 0.265 nan 8.230 nan 0.000 0.443 106 A N 0.405 123.214 122.820 -0.018 0.000 1.933 106 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 106 A C 2.431 179.990 177.584 -0.041 0.000 1.175 106 A CA 1.809 53.827 52.037 -0.032 0.000 0.628 106 A CB -0.528 18.467 19.000 -0.009 0.000 0.814 106 A HN 0.352 nan 8.150 nan 0.000 0.444 107 R N -0.365 120.119 120.500 -0.028 0.000 2.066 107 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 107 R C 1.911 178.168 176.300 -0.072 0.000 1.131 107 R CA 1.735 57.815 56.100 -0.035 0.000 0.955 107 R CB -0.469 29.831 30.300 -0.000 0.000 0.851 107 R HN 0.268 nan 8.270 nan 0.000 0.432 108 V N 0.528 120.400 119.914 -0.070 0.000 2.324 108 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 108 V C 2.326 178.343 176.094 -0.129 0.000 1.060 108 V CA 2.135 64.372 62.300 -0.105 0.000 1.042 108 V CB -0.515 31.245 31.823 -0.106 0.000 0.650 108 V HN 0.386 nan 8.190 nan 0.000 0.450 109 S N -0.807 114.830 115.700 -0.105 0.000 2.368 109 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 109 S C 2.181 176.711 174.600 -0.117 0.000 1.030 109 S CA 1.222 59.364 58.200 -0.097 0.000 0.999 109 S CB -0.253 62.902 63.200 -0.075 0.000 0.844 109 S HN 0.452 nan 8.310 nan 0.000 0.459 110 R N 0.940 121.364 120.500 -0.126 0.000 2.081 110 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 110 R C 2.158 178.294 176.300 -0.274 0.000 1.131 110 R CA 1.019 57.024 56.100 -0.158 0.000 0.960 110 R CB -1.145 29.077 30.300 -0.129 0.000 0.856 110 R HN 0.475 nan 8.270 nan 0.000 0.436 111 I N 0.608 120.979 120.570 -0.332 0.000 2.179 111 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 111 I C 2.376 178.233 176.117 -0.432 0.000 1.088 111 I CA 1.154 62.124 61.300 -0.550 0.000 1.357 111 I CB -0.286 37.461 38.000 -0.421 0.000 1.051 111 I HN 0.042 nan 8.210 nan 0.000 0.409 112 M N -0.018 119.427 119.600 -0.258 0.000 2.202 112 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 112 M C 1.776 178.030 176.300 -0.076 0.000 1.063 112 M CA 1.659 56.865 55.300 -0.157 0.000 1.097 112 M CB -1.223 31.308 32.600 -0.115 0.000 1.382 112 M HN 0.207 nan 8.290 nan 0.000 0.413 113 D N -0.070 120.266 120.400 -0.106 0.000 2.123 113 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 113 D C 2.141 178.393 176.300 -0.080 0.000 0.992 113 D CA 0.979 54.942 54.000 -0.062 0.000 0.833 113 D CB -0.140 40.614 40.800 -0.077 0.000 0.954 113 D HN 0.298 nan 8.370 nan 0.000 0.455 114 Q N 0.176 119.851 119.800 -0.209 0.000 2.061 114 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 114 Q C 2.590 178.517 176.000 -0.122 0.000 0.984 114 Q CA 0.722 56.386 55.803 -0.232 0.000 0.846 114 Q CB -0.526 27.867 28.738 -0.575 0.000 0.902 114 Q HN 0.396 nan 8.270 nan 0.000 0.421 115 L N -0.222 120.940 121.223 -0.103 0.000 2.217 115 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 115 L C 2.289 179.326 176.870 0.278 0.000 1.107 115 L CA 0.454 55.341 54.840 0.078 0.000 0.783 115 L CB -0.266 41.859 42.059 0.110 0.000 0.919 115 L HN 0.018 nan 8.230 nan 0.000 0.442 116 V N -0.923 119.164 119.914 0.288 0.000 2.446 116 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 116 V C 2.347 178.611 176.094 0.284 0.000 1.039 116 V CA 1.168 63.708 62.300 0.400 0.000 1.045 116 V CB -0.272 31.728 31.823 0.295 0.000 0.681 116 V HN 0.421 nan 8.190 nan 0.000 0.459 117 Q N -0.099 119.780 119.800 0.133 0.000 2.226 117 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 117 Q C 2.295 178.318 176.000 0.037 0.000 0.975 117 Q CA 1.504 57.358 55.803 0.084 0.000 0.866 117 Q CB -0.184 28.577 28.738 0.038 0.000 0.915 117 Q HN 0.658 nan 8.270 nan 0.000 0.440 118 A N -0.171 122.612 122.820 -0.061 0.000 1.978 118 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 118 A C 1.430 178.866 177.584 -0.247 0.000 1.170 118 A CA 1.121 53.041 52.037 -0.195 0.000 0.636 118 A CB -1.097 17.711 19.000 -0.320 0.000 0.810 118 A HN 0.580 nan 8.150 nan 0.000 0.448 119 W N 0.384 121.649 121.300 -0.059 0.000 2.387 119 W HA -0.145 4.515 4.660 -0.000 0.000 0.272 119 W C 1.857 178.339 176.519 -0.061 0.000 1.224 119 W CA 0.828 58.114 57.345 -0.098 0.000 1.210 119 W CB -0.352 29.021 29.460 -0.146 0.000 1.125 119 W HN 0.322 nan 8.180 nan 0.000 0.572 120 N N 0.069 118.846 118.700 0.128 0.000 2.289 120 N HA -0.135 4.605 4.740 -0.000 0.000 0.184 120 N C 1.638 177.176 175.510 0.048 0.000 1.016 120 N CA 1.479 54.578 53.050 0.081 0.000 0.872 120 N CB -0.732 37.791 38.487 0.060 0.000 0.973 120 N HN 0.054 nan 8.380 nan 0.000 0.433 121 V N 0.617 120.538 119.914 0.012 0.000 2.323 121 V HA -0.102 4.018 4.120 -0.000 0.000 0.244 121 V C 2.213 178.314 176.094 0.011 0.000 1.041 121 V CA 0.845 63.144 62.300 -0.001 0.000 1.025 121 V CB -0.540 31.262 31.823 -0.035 0.000 0.656 121 V HN 0.183 nan 8.190 nan 0.000 0.451 122 L N 1.147 122.369 121.223 -0.001 0.000 2.265 122 L HA 0.007 4.347 4.340 -0.000 0.000 0.215 122 L C 2.329 179.244 176.870 0.076 0.000 1.117 122 L CA 1.951 56.812 54.840 0.035 0.000 0.782 122 L CB -0.869 41.206 42.059 0.027 0.000 0.914 122 L HN 0.238 nan 8.230 nan 0.000 0.441 123 A N -1.425 121.445 122.820 0.082 0.000 2.121 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 123 A C 2.144 179.758 177.584 0.050 0.000 1.154 123 A CA 1.556 53.631 52.037 0.064 0.000 0.679 123 A CB -1.148 17.888 19.000 0.060 0.000 0.795 123 A HN 0.597 nan 8.150 nan 0.000 0.458 124 T N -3.083 111.502 114.554 0.052 0.000 3.215 124 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 124 T C 0.548 175.286 174.700 0.064 0.000 1.149 124 T CA 0.148 62.280 62.100 0.053 0.000 1.042 124 T CB -0.480 68.419 68.868 0.051 0.000 0.966 124 T HN 0.362 nan 8.240 nan 0.000 0.534 125 M N 3.830 123.472 119.600 0.070 0.000 2.113 125 M HA 0.331 4.811 4.480 -0.000 0.000 0.352 125 M C -0.087 176.259 176.300 0.076 0.000 1.170 125 M CA -0.514 54.837 55.300 0.086 0.000 1.053 125 M CB 1.187 33.853 32.600 0.109 0.000 1.601 125 M HN 0.355 nan 8.290 nan 0.000 0.459 126 T N 2.453 117.057 114.554 0.083 0.000 2.918 126 T HA 0.480 4.830 4.350 -0.000 0.000 0.283 126 T C -2.246 172.512 174.700 0.098 0.000 1.001 126 T CA -1.640 60.504 62.100 0.073 0.000 1.041 126 T CB 0.834 69.739 68.868 0.062 0.000 1.028 126 T HN 0.434 nan 8.240 nan 0.000 0.511 127 P HA -0.018 nan 4.420 nan 0.000 0.215 127 P C -1.487 175.884 177.300 0.118 0.000 1.157 127 P CA 1.312 64.482 63.100 0.116 0.000 0.874 127 P CB -1.334 30.415 31.700 0.080 0.000 0.790 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 1.454 178.791 177.300 0.063 0.000 1.150 128 P CA 1.520 64.654 63.100 0.058 0.000 0.843 128 P CB -0.432 31.295 31.700 0.045 0.000 0.787 129 E N -1.573 118.680 120.200 0.087 0.000 2.031 129 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 129 E C 2.090 178.750 176.600 0.100 0.000 0.994 129 E CA 1.040 57.495 56.400 0.092 0.000 0.800 129 E CB -0.769 28.998 29.700 0.112 0.000 0.752 129 E HN 0.329 nan 8.360 nan 0.000 0.447 130 Y N 1.199 121.499 120.300 -0.001 0.000 2.181 130 Y HA -0.270 4.280 4.550 0.000 0.000 0.288 130 Y C 2.756 178.629 175.900 -0.045 0.000 1.146 130 Y CA 1.547 59.624 58.100 -0.039 0.000 1.164 130 Y CB -0.008 38.445 38.460 -0.012 0.000 0.982 130 Y HN -0.008 nan 8.280 nan 0.000 0.515 131 S N 0.061 115.715 115.700 -0.076 0.000 2.399 131 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 131 S C 2.137 176.660 174.600 -0.128 0.000 1.022 131 S CA 1.030 59.142 58.200 -0.146 0.000 0.983 131 S CB -0.649 62.532 63.200 -0.032 0.000 0.803 131 S HN 0.589 nan 8.310 nan 0.000 0.480 132 A N 2.092 124.871 122.820 -0.068 0.000 1.972 132 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 132 A C 2.268 179.837 177.584 -0.025 0.000 1.169 132 A CA 1.686 53.709 52.037 -0.024 0.000 0.635 132 A CB -0.669 18.326 19.000 -0.008 0.000 0.810 132 A HN 0.869 nan 8.150 nan 0.000 0.446 133 M N -3.063 116.451 119.600 -0.142 0.000 2.492 133 M HA 0.247 4.727 4.480 -0.000 0.000 0.255 133 M C 1.913 178.109 176.300 -0.174 0.000 1.139 133 M CA 0.554 55.761 55.300 -0.154 0.000 1.096 133 M CB -0.058 32.396 32.600 -0.245 0.000 1.360 133 M HN 0.172 nan 8.290 nan 0.000 0.480 134 R N 1.735 122.005 120.500 -0.384 0.000 2.080 134 R HA -0.058 4.282 4.340 -0.000 0.000 0.236 134 R C -0.634 175.560 176.300 -0.176 0.000 1.137 134 R CA 2.046 57.893 56.100 -0.423 0.000 0.943 134 R CB -1.622 28.352 30.300 -0.544 0.000 0.846 134 R HN 0.298 nan 8.270 nan 0.000 0.431 135 P HA -0.171 nan 4.420 nan 0.000 0.219 135 P C 0.385 177.528 177.300 -0.262 0.000 1.144 135 P CA 1.516 64.492 63.100 -0.208 0.000 0.806 135 P CB -0.208 31.316 31.700 -0.294 0.000 0.771 136 Y N -2.002 118.224 120.300 -0.122 0.000 2.457 136 Y HA 0.189 4.739 4.550 -0.000 0.000 0.263 136 Y C 2.264 178.120 175.900 -0.073 0.000 1.164 136 Y CA 0.065 58.113 58.100 -0.086 0.000 1.274 136 Y CB -0.514 37.899 38.460 -0.079 0.000 1.097 136 Y HN -0.148 nan 8.280 nan 0.000 0.523 137 L N -1.332 119.908 121.223 0.029 0.000 2.221 137 L HA 0.285 4.625 4.340 -0.000 0.000 0.202 137 L C 1.616 178.505 176.870 0.030 0.000 1.074 137 L CA 0.946 55.800 54.840 0.024 0.000 0.795 137 L CB -0.373 41.670 42.059 -0.026 0.000 0.960 137 L HN 0.355 nan 8.230 nan 0.000 0.458 138 G N -0.468 108.333 108.800 0.001 0.000 2.481 138 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.230 138 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.230 138 G C 0.375 175.278 174.900 0.006 0.000 1.210 138 G CA -0.018 45.081 45.100 -0.002 0.000 0.936 138 G HN 0.329 nan 8.290 nan 0.000 0.583 139 A N -0.137 122.684 122.820 0.003 0.000 2.307 139 A HA 0.642 4.962 4.320 -0.000 0.000 0.218 139 A C 1.288 178.885 177.584 0.022 0.000 1.228 139 A CA 1.508 53.542 52.037 -0.004 0.000 0.857 139 A CB -0.368 18.614 19.000 -0.029 0.000 0.897 139 A HN 1.636 nan 8.150 nan 0.000 0.495 140 S N 0.524 116.257 115.700 0.054 0.000 2.549 140 S HA 0.384 4.854 4.470 -0.000 0.000 0.286 140 S C 0.204 174.878 174.600 0.124 0.000 1.314 140 S CA 0.203 58.457 58.200 0.091 0.000 1.062 140 S CB 0.785 64.051 63.200 0.109 0.000 0.865 140 S HN 0.531 nan 8.310 nan 0.000 0.498 141 S N 1.147 116.934 115.700 0.145 0.000 2.543 141 S HA 0.517 4.986 4.470 -0.000 0.000 0.273 141 S C 0.894 175.641 174.600 0.245 0.000 1.152 141 S CA -0.289 58.026 58.200 0.191 0.000 0.910 141 S CB 0.948 64.228 63.200 0.135 0.000 1.105 141 S HN 0.798 nan 8.310 nan 0.000 0.465 142 G N 2.189 111.158 108.800 0.283 0.000 2.535 142 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 142 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 142 G C 0.930 175.990 174.900 0.266 0.000 1.122 142 G CA 0.347 45.597 45.100 0.250 0.000 0.769 142 G HN 0.710 nan 8.290 nan 0.000 0.549 143 F N 0.905 120.938 119.950 0.139 0.000 2.192 143 F HA -0.132 4.395 4.527 -0.000 0.000 0.301 143 F C 2.842 178.704 175.800 0.102 0.000 1.079 143 F CA 1.542 59.618 58.000 0.127 0.000 1.303 143 F CB 0.265 39.295 39.000 0.051 0.000 1.024 143 F HN 0.253 nan 8.300 nan 0.000 0.494 144 Q N -1.127 118.831 119.800 0.264 0.000 2.320 144 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 144 Q C 0.619 176.802 176.000 0.305 0.000 0.910 144 Q CA -0.062 55.843 55.803 0.170 0.000 0.946 144 Q CB 0.284 29.142 28.738 0.201 0.000 1.062 144 Q HN 0.051 nan 8.270 nan 0.000 0.503 145 S N 0.755 116.611 115.700 0.260 0.000 2.443 145 S HA 0.015 4.485 4.470 -0.000 0.000 0.284 145 S C 0.633 175.380 174.600 0.246 0.000 1.206 145 S CA -0.436 57.872 58.200 0.180 0.000 1.074 145 S CB 0.121 63.386 63.200 0.109 0.000 0.963 145 S HN 0.465 nan 8.310 nan 0.000 0.501 146 Y N 3.552 123.941 120.300 0.149 0.000 2.420 146 Y HA 0.165 4.715 4.550 -0.000 0.000 0.292 146 Y C 1.956 177.735 175.900 -0.202 0.000 1.119 146 Y CA 0.581 58.581 58.100 -0.167 0.000 1.229 146 Y CB -0.549 37.615 38.460 -0.493 0.000 1.026 146 Y HN 0.617 nan 8.280 nan 0.000 0.554 147 Q N -0.266 119.090 119.800 -0.740 0.000 2.084 147 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 147 Q C 1.933 177.796 176.000 -0.229 0.000 0.978 147 Q CA 1.902 57.428 55.803 -0.462 0.000 0.844 147 Q CB -0.490 27.942 28.738 -0.510 0.000 0.898 147 Q HN 0.647 nan 8.270 nan 0.000 0.426 148 Y N 1.302 121.444 120.300 -0.263 0.000 2.128 148 Y HA -0.268 4.282 4.550 -0.000 0.000 0.284 148 Y C 2.402 178.191 175.900 -0.184 0.000 1.154 148 Y CA 1.666 59.649 58.100 -0.194 0.000 1.149 148 Y CB -0.022 38.375 38.460 -0.106 0.000 0.976 148 Y HN -0.082 nan 8.280 nan 0.000 0.505 149 R N 1.040 121.414 120.500 -0.210 0.000 2.083 149 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 149 R C 2.136 177.995 176.300 -0.736 0.000 1.137 149 R CA 2.189 57.998 56.100 -0.485 0.000 0.951 149 R CB -0.621 29.451 30.300 -0.380 0.000 0.851 149 R HN 0.552 nan 8.270 nan 0.000 0.434 150 E N -0.552 119.366 120.200 -0.469 0.000 2.160 150 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 150 E C 2.013 178.511 176.600 -0.170 0.000 0.991 150 E CA 1.353 57.588 56.400 -0.275 0.000 0.810 150 E CB -0.180 29.442 29.700 -0.131 0.000 0.742 150 E HN 0.358 nan 8.360 nan 0.000 0.466 151 I N 1.172 121.592 120.570 -0.251 0.000 2.252 151 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 151 I C 2.400 178.430 176.117 -0.146 0.000 1.102 151 I CA 0.842 62.004 61.300 -0.230 0.000 1.385 151 I CB -0.082 37.694 38.000 -0.372 0.000 1.064 151 I HN 0.036 nan 8.210 nan 0.000 0.414 152 E N 0.591 120.654 120.200 -0.228 0.000 2.058 152 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 152 E C 2.243 178.968 176.600 0.207 0.000 0.997 152 E CA 1.449 57.825 56.400 -0.040 0.000 0.801 152 E CB -0.314 29.293 29.700 -0.156 0.000 0.746 152 E HN 0.349 nan 8.360 nan 0.000 0.450 153 F N 0.921 120.852 119.950 -0.032 0.000 2.095 153 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 153 F C 2.504 178.332 175.800 0.046 0.000 1.104 153 F CA 0.402 58.410 58.000 0.013 0.000 1.232 153 F CB -1.052 37.948 39.000 0.001 0.000 0.987 153 F HN 0.021 nan 8.300 nan 0.000 0.475 154 I N -0.245 120.462 120.570 0.229 0.000 2.614 154 I HA -0.202 3.968 4.170 -0.000 0.000 0.258 154 I C 1.412 177.658 176.117 0.215 0.000 1.189 154 I CA 0.941 62.337 61.300 0.160 0.000 1.462 154 I CB -0.074 37.975 38.000 0.083 0.000 1.092 154 I HN 0.022 nan 8.210 nan 0.000 0.442 155 L N 0.438 121.802 121.223 0.236 0.000 2.611 155 L HA 0.298 4.638 4.340 -0.000 0.000 0.229 155 L C 1.473 178.557 176.870 0.357 0.000 1.137 155 L CA 0.645 55.698 54.840 0.356 0.000 0.901 155 L CB -0.249 41.983 42.059 0.287 0.000 1.098 155 L HN 0.479 nan 8.230 nan 0.000 0.456 156 G N 0.599 109.570 108.800 0.286 0.000 2.175 156 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 156 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 156 G C 0.338 175.333 174.900 0.158 0.000 0.982 156 G CA 0.098 45.351 45.100 0.255 0.000 0.641 156 G HN 0.399 nan 8.290 nan 0.000 0.527 157 N N 0.780 119.565 118.700 0.142 0.000 3.178 157 N HA 0.369 5.109 4.740 -0.000 0.000 0.300 157 N C 0.221 175.830 175.510 0.165 0.000 1.242 157 N CA 0.063 53.176 53.050 0.105 0.000 1.192 157 N CB -0.089 38.426 38.487 0.047 0.000 1.463 157 N HN 0.375 nan 8.380 nan 0.000 0.539 158 K N 1.121 121.542 120.400 0.034 0.000 2.205 158 K HA 0.367 4.687 4.320 -0.000 0.000 0.279 158 K C -0.607 175.942 176.600 -0.086 0.000 1.027 158 K CA -0.461 55.703 56.287 -0.206 0.000 0.932 158 K CB 0.573 32.900 32.500 -0.288 0.000 1.032 158 K HN 0.259 nan 8.250 nan 0.000 0.466 159 N N 1.810 120.454 118.700 -0.094 0.000 2.812 159 N HA 0.182 4.922 4.740 -0.000 0.000 0.262 159 N C -0.464 175.121 175.510 0.124 0.000 1.241 159 N CA -0.166 52.933 53.050 0.082 0.000 0.854 159 N CB 1.263 39.867 38.487 0.195 0.000 1.506 159 N HN 0.496 nan 8.380 nan 0.000 0.576 160 A N 2.600 125.444 122.820 0.040 0.000 2.019 160 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 160 A C 2.030 179.700 177.584 0.143 0.000 1.164 160 A CA 1.781 53.860 52.037 0.069 0.000 0.644 160 A CB -0.422 18.588 19.000 0.016 0.000 0.805 160 A HN 0.725 nan 8.150 nan 0.000 0.449 161 A N -0.910 121.996 122.820 0.144 0.000 2.076 161 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 161 A C 1.863 179.574 177.584 0.213 0.000 1.160 161 A CA 1.745 53.882 52.037 0.166 0.000 0.653 161 A CB -0.421 18.674 19.000 0.159 0.000 0.801 161 A HN 0.418 nan 8.150 nan 0.000 0.455 162 M N -0.286 119.462 119.600 0.247 0.000 2.618 162 M HA 0.183 4.663 4.480 -0.000 0.000 0.240 162 M C 1.381 177.867 176.300 0.310 0.000 1.123 162 M CA 0.450 55.897 55.300 0.246 0.000 1.060 162 M CB -0.910 31.819 32.600 0.214 0.000 1.535 162 M HN 0.405 nan 8.290 nan 0.000 0.507 163 L N -1.090 120.320 121.223 0.311 0.000 2.240 163 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 163 L C 2.410 179.466 176.870 0.309 0.000 1.106 163 L CA 0.701 55.741 54.840 0.333 0.000 0.793 163 L CB -0.525 41.682 42.059 0.248 0.000 0.927 163 L HN 0.247 nan 8.230 nan 0.000 0.446 164 R N 0.371 121.009 120.500 0.229 0.000 2.096 164 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 164 R C -0.419 175.980 176.300 0.164 0.000 1.127 164 R CA 1.259 57.468 56.100 0.182 0.000 0.968 164 R CB -1.176 29.215 30.300 0.151 0.000 0.861 164 R HN 0.239 nan 8.270 nan 0.000 0.440 165 P HA -0.144 nan 4.420 nan 0.000 0.222 165 P C -0.137 177.137 177.300 -0.043 0.000 1.142 165 P CA 1.457 64.567 63.100 0.016 0.000 0.788 165 P CB 0.073 31.728 31.700 -0.075 0.000 0.767 166 H N -2.986 116.216 119.070 0.220 0.000 2.672 166 H HA 0.407 4.963 4.556 -0.000 0.000 0.277 166 H C 1.754 177.063 175.328 -0.032 0.000 1.074 166 H CA 0.202 56.297 56.048 0.079 0.000 1.173 166 H CB 0.081 29.903 29.762 0.100 0.000 1.558 166 H HN -0.011 nan 8.280 nan 0.000 0.539 167 A N 0.867 123.791 122.820 0.174 0.000 1.933 167 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 167 A C 1.861 179.491 177.584 0.076 0.000 1.175 167 A CA 1.933 54.044 52.037 0.123 0.000 0.628 167 A CB -0.818 18.267 19.000 0.141 0.000 0.814 167 A HN 0.768 nan 8.150 nan 0.000 0.444 168 H N -1.995 117.106 119.070 0.051 0.000 2.521 168 H HA 0.137 4.693 4.556 -0.000 0.000 0.286 168 H C 0.354 175.670 175.328 -0.019 0.000 1.034 168 H CA 0.822 56.881 56.048 0.018 0.000 1.278 168 H CB 0.023 29.795 29.762 0.017 0.000 1.386 168 H HN 0.176 nan 8.280 nan 0.000 0.567 169 R N 1.144 121.352 120.500 -0.488 0.000 2.477 169 R HA 0.176 4.516 4.340 -0.000 0.000 0.285 169 R C -2.330 173.800 176.300 -0.284 0.000 1.415 169 R CA -2.062 53.759 56.100 -0.464 0.000 1.446 169 R CB 0.933 30.733 30.300 -0.834 0.000 1.110 169 R HN 0.268 nan 8.270 nan 0.000 0.590 170 P HA -0.237 nan 4.420 nan 0.000 0.220 170 P C 0.874 178.120 177.300 -0.089 0.000 1.155 170 P CA 1.568 64.616 63.100 -0.087 0.000 0.880 170 P CB 0.425 32.087 31.700 -0.064 0.000 0.790 171 E N -2.331 117.786 120.200 -0.139 0.000 2.152 171 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 171 E C 1.963 178.524 176.600 -0.066 0.000 0.983 171 E CA 0.695 57.040 56.400 -0.091 0.000 0.818 171 E CB -0.334 29.314 29.700 -0.088 0.000 0.758 171 E HN 0.557 nan 8.360 nan 0.000 0.467 172 H N -0.078 118.807 119.070 -0.308 0.000 2.317 172 H HA -0.071 4.485 4.556 -0.000 0.000 0.304 172 H C 2.291 177.450 175.328 -0.282 0.000 1.067 172 H CA 0.531 56.293 56.048 -0.477 0.000 1.352 172 H CB 0.109 29.568 29.762 -0.504 0.000 1.398 172 H HN 0.049 nan 8.280 nan 0.000 0.510 173 L N 1.570 122.790 121.223 -0.006 0.000 2.051 173 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 173 L C 2.242 179.129 176.870 0.028 0.000 1.076 173 L CA 1.697 56.557 54.840 0.033 0.000 0.758 173 L CB -0.412 41.680 42.059 0.055 0.000 0.890 173 L HN 0.201 nan 8.230 nan 0.000 0.433 174 E N -0.324 119.880 120.200 0.008 0.000 2.051 174 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 174 E C 2.283 178.902 176.600 0.032 0.000 0.991 174 E CA 1.705 58.121 56.400 0.025 0.000 0.799 174 E CB -0.337 29.369 29.700 0.009 0.000 0.748 174 E HN 0.574 nan 8.360 nan 0.000 0.449 175 L N 0.017 121.236 121.223 -0.007 0.000 2.093 175 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 175 L C 2.495 179.388 176.870 0.038 0.000 1.085 175 L CA 0.666 55.510 54.840 0.007 0.000 0.755 175 L CB -0.229 41.814 42.059 -0.027 0.000 0.904 175 L HN 0.001 nan 8.230 nan 0.000 0.435 176 V N -0.598 119.320 119.914 0.007 0.000 2.535 176 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 176 V C 2.354 178.585 176.094 0.228 0.000 1.045 176 V CA 1.501 63.823 62.300 0.037 0.000 1.058 176 V CB -0.159 31.575 31.823 -0.147 0.000 0.689 176 V HN 0.434 nan 8.190 nan 0.000 0.461 177 E N 0.263 120.567 120.200 0.173 0.000 2.077 177 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 177 E C 2.217 178.955 176.600 0.231 0.000 0.989 177 E CA 1.837 58.358 56.400 0.201 0.000 0.800 177 E CB -0.120 29.690 29.700 0.183 0.000 0.746 177 E HN 0.572 nan 8.360 nan 0.000 0.452 178 T N 0.490 115.158 114.554 0.189 0.000 2.720 178 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 178 T C 1.833 176.638 174.700 0.175 0.000 1.037 178 T CA 1.374 63.581 62.100 0.179 0.000 1.144 178 T CB -0.348 68.585 68.868 0.109 0.000 0.864 178 T HN 0.345 nan 8.240 nan 0.000 0.444 179 A N 1.009 123.943 122.820 0.190 0.000 1.972 179 A HA 0.014 4.334 4.320 -0.000 0.000 0.219 179 A C 2.215 179.917 177.584 0.196 0.000 1.169 179 A CA 1.093 53.266 52.037 0.225 0.000 0.635 179 A CB -0.729 18.451 19.000 0.301 0.000 0.810 179 A HN 0.407 nan 8.150 nan 0.000 0.446 180 L N -0.630 120.673 121.223 0.133 0.000 2.012 180 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 180 L C 2.090 178.820 176.870 -0.232 0.000 1.073 180 L CA 2.403 57.052 54.840 -0.319 0.000 0.748 180 L CB -0.736 41.115 42.059 -0.347 0.000 0.891 180 L HN 0.563 nan 8.230 nan 0.000 0.431 181 H N -1.936 117.164 119.070 0.050 0.000 2.548 181 H HA 0.125 4.681 4.556 -0.000 0.000 0.268 181 H C 0.078 175.467 175.328 0.102 0.000 0.975 181 H CA 0.426 56.542 56.048 0.113 0.000 1.195 181 H CB -0.048 29.776 29.762 0.104 0.000 1.397 181 H HN 0.256 nan 8.280 nan 0.000 0.572 182 T N 2.784 117.397 114.554 0.097 0.000 2.817 182 T HA 0.156 4.506 4.350 -0.000 0.000 0.293 182 T C -2.420 172.124 174.700 -0.260 0.000 0.964 182 T CA -1.654 60.405 62.100 -0.068 0.000 1.085 182 T CB 1.410 70.263 68.868 -0.026 0.000 0.921 182 T HN -0.005 nan 8.240 nan 0.000 0.502 183 P HA 0.042 nan 4.420 nan 0.000 0.264 183 P C 0.235 177.318 177.300 -0.361 0.000 1.183 183 P CA -0.106 62.410 63.100 -0.972 0.000 0.763 183 P CB 0.335 31.247 31.700 -1.314 0.000 0.807 184 S N 3.314 118.920 115.700 -0.157 0.000 2.606 184 S HA 0.095 4.565 4.470 -0.000 0.000 0.257 184 S C 1.366 176.011 174.600 0.074 0.000 1.327 184 S CA -0.315 57.916 58.200 0.051 0.000 0.984 184 S CB 0.116 63.442 63.200 0.209 0.000 0.941 184 S HN 0.465 nan 8.310 nan 0.000 0.576 185 M N 0.316 120.037 119.600 0.201 0.000 2.229 185 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 185 M C 1.719 178.264 176.300 0.407 0.000 1.063 185 M CA 1.447 56.902 55.300 0.258 0.000 1.114 185 M CB -0.344 32.408 32.600 0.254 0.000 1.387 185 M HN 0.926 nan 8.290 nan 0.000 0.420 186 Y N 0.553 121.048 120.300 0.326 0.000 2.314 186 Y HA -0.249 4.301 4.550 -0.000 0.000 0.293 186 Y C 1.783 177.701 175.900 0.031 0.000 1.129 186 Y CA 1.309 59.472 58.100 0.105 0.000 1.201 186 Y CB 0.064 38.680 38.460 0.259 0.000 0.999 186 Y HN 0.279 nan 8.280 nan 0.000 0.541 187 D N 0.324 120.728 120.400 0.007 0.000 2.104 187 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 187 D C 1.875 178.082 176.300 -0.155 0.000 0.994 187 D CA 1.499 55.449 54.000 -0.085 0.000 0.830 187 D CB -0.218 40.494 40.800 -0.147 0.000 0.959 187 D HN 0.460 nan 8.370 nan 0.000 0.452 188 E N 0.564 120.687 120.200 -0.128 0.000 2.204 188 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 188 E C 1.953 178.497 176.600 -0.093 0.000 0.990 188 E CA 0.603 56.941 56.400 -0.103 0.000 0.821 188 E CB -0.076 29.583 29.700 -0.067 0.000 0.750 188 E HN 0.231 nan 8.360 nan 0.000 0.477 189 A N 0.932 123.678 122.820 -0.123 0.000 1.930 189 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 189 A C 2.265 179.660 177.584 -0.316 0.000 1.176 189 A CA 0.466 52.403 52.037 -0.167 0.000 0.632 189 A CB -0.379 18.480 19.000 -0.236 0.000 0.819 189 A HN 0.110 nan 8.150 nan 0.000 0.445 190 I N -0.637 119.688 120.570 -0.409 0.000 2.179 190 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 190 I C 2.726 178.696 176.117 -0.245 0.000 1.088 190 I CA 1.400 62.457 61.300 -0.404 0.000 1.357 190 I CB -0.326 37.446 38.000 -0.379 0.000 1.051 190 I HN 0.252 nan 8.210 nan 0.000 0.409 191 R N 0.415 120.825 120.500 -0.151 0.000 2.103 191 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 191 R C 2.330 178.578 176.300 -0.087 0.000 1.142 191 R CA 1.485 57.535 56.100 -0.082 0.000 0.960 191 R CB -0.524 29.748 30.300 -0.047 0.000 0.858 191 R HN 0.336 nan 8.270 nan 0.000 0.439 192 L N 0.296 121.454 121.223 -0.108 0.000 2.027 192 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 192 L C 2.270 179.084 176.870 -0.093 0.000 1.074 192 L CA 1.449 56.239 54.840 -0.083 0.000 0.745 192 L CB -0.113 41.906 42.059 -0.067 0.000 0.898 192 L HN 0.216 nan 8.230 nan 0.000 0.433 193 M N -0.702 118.778 119.600 -0.200 0.000 2.106 193 M HA -0.270 4.210 4.480 -0.000 0.000 0.259 193 M C 2.318 178.615 176.300 -0.005 0.000 1.068 193 M CA 1.928 57.093 55.300 -0.225 0.000 1.100 193 M CB -0.542 31.689 32.600 -0.614 0.000 1.351 193 M HN 0.534 nan 8.290 nan 0.000 0.404 194 A N 0.115 122.900 122.820 -0.058 0.000 1.930 194 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 194 A C 2.004 179.589 177.584 0.001 0.000 1.175 194 A CA 1.309 53.340 52.037 -0.011 0.000 0.627 194 A CB -0.555 18.422 19.000 -0.038 0.000 0.815 194 A HN 0.460 nan 8.150 nan 0.000 0.443 195 R N -0.880 119.615 120.500 -0.009 0.000 2.323 195 R HA 0.075 4.415 4.340 -0.000 0.000 0.198 195 R C 0.668 176.973 176.300 0.009 0.000 0.988 195 R CA 0.229 56.326 56.100 -0.005 0.000 1.041 195 R CB 0.059 30.353 30.300 -0.011 0.000 0.926 195 R HN 0.253 nan 8.270 nan 0.000 0.476 196 R N -0.519 120.005 120.500 0.040 0.000 2.509 196 R HA 0.161 4.501 4.340 -0.000 0.000 0.300 196 R C 0.781 177.066 176.300 -0.025 0.000 0.985 196 R CA 0.438 56.575 56.100 0.061 0.000 1.092 196 R CB 1.227 31.625 30.300 0.164 0.000 1.237 196 R HN 0.377 nan 8.270 nan 0.000 0.546 197 G N 0.839 109.605 108.800 -0.058 0.000 2.176 197 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 197 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 197 G C -0.050 174.687 174.900 -0.271 0.000 0.986 197 G CA -0.471 44.525 45.100 -0.173 0.000 0.643 197 G HN 0.224 nan 8.290 nan 0.000 0.522 198 F N 1.126 121.007 119.950 -0.115 0.000 2.467 198 F HA 0.538 5.065 4.527 -0.000 0.000 0.362 198 F C 0.946 176.675 175.800 -0.118 0.000 1.090 198 F CA -0.384 57.533 58.000 -0.139 0.000 1.202 198 F CB 1.338 40.208 39.000 -0.216 0.000 1.113 198 F HN 0.027 nan 8.300 nan 0.000 0.541 199 Q N 4.470 124.301 119.800 0.052 0.000 2.381 199 Q HA 0.381 4.721 4.340 -0.000 0.000 0.243 199 Q C -1.038 174.966 176.000 0.007 0.000 1.154 199 Q CA 0.406 56.214 55.803 0.008 0.000 0.899 199 Q CB -0.156 28.576 28.738 -0.009 0.000 1.396 199 Q HN 0.543 nan 8.270 nan 0.000 0.485 200 I N 2.579 123.142 120.570 -0.011 0.000 2.474 200 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 200 I C -0.280 175.817 176.117 -0.034 0.000 1.005 200 I CA -1.197 60.080 61.300 -0.039 0.000 1.113 200 I CB 1.708 39.661 38.000 -0.078 0.000 1.289 200 I HN 0.436 nan 8.210 nan 0.000 0.436 201 D N 8.343 128.721 120.400 -0.036 0.000 2.583 201 D HA -0.037 4.603 4.640 -0.000 0.000 0.232 201 D C -1.401 174.882 176.300 -0.029 0.000 1.128 201 D CA -0.971 53.011 54.000 -0.029 0.000 0.859 201 D CB 0.469 41.252 40.800 -0.029 0.000 1.169 201 D HN 0.304 nan 8.370 nan 0.000 0.481 202 P HA -0.147 nan 4.420 nan 0.000 0.221 202 P C 0.719 177.996 177.300 -0.038 0.000 1.145 202 P CA 0.946 64.032 63.100 -0.024 0.000 0.795 202 P CB 0.421 32.108 31.700 -0.022 0.000 0.775 203 E N -0.842 119.331 120.200 -0.045 0.000 2.409 203 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 203 E C 1.754 178.305 176.600 -0.082 0.000 1.024 203 E CA 0.469 56.829 56.400 -0.066 0.000 0.861 203 E CB -0.599 29.071 29.700 -0.050 0.000 0.788 203 E HN 0.121 nan 8.360 nan 0.000 0.521 204 V N -1.001 118.883 119.914 -0.049 0.000 3.612 204 V HA 0.011 4.131 4.120 -0.000 0.000 0.268 204 V C 1.476 177.595 176.094 0.042 0.000 1.365 204 V CA 0.282 62.569 62.300 -0.021 0.000 1.044 204 V CB 0.764 32.572 31.823 -0.024 0.000 0.820 204 V HN 0.070 nan 8.190 nan 0.000 0.444 205 V N -0.401 119.532 119.914 0.032 0.000 2.591 205 V HA 0.116 4.236 4.120 -0.000 0.000 0.249 205 V C 0.677 176.883 176.094 0.187 0.000 1.053 205 V CA 1.120 63.477 62.300 0.096 0.000 1.068 205 V CB -0.086 31.758 31.823 0.036 0.000 0.689 205 V HN 0.407 nan 8.190 nan 0.000 0.462 206 E N 0.380 120.595 120.200 0.025 0.000 2.275 206 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 206 E C -0.688 175.674 176.600 -0.396 0.000 0.882 206 E CA -0.435 55.907 56.400 -0.097 0.000 0.758 206 E CB 2.848 32.539 29.700 -0.015 0.000 1.195 206 E HN 0.561 nan 8.360 nan 0.000 0.419 207 R N 0.089 120.045 120.500 -0.907 0.000 2.764 207 R HA 0.303 4.643 4.340 -0.000 0.000 0.276 207 R C -1.226 174.450 176.300 -1.040 0.000 1.021 207 R CA -0.846 54.781 56.100 -0.789 0.000 0.870 207 R CB 0.367 30.306 30.300 -0.602 0.000 1.293 207 R HN 0.217 nan 8.270 nan 0.000 0.469 208 D N 0.614 120.671 120.400 -0.572 0.000 2.367 208 D HA 0.071 4.711 4.640 -0.000 0.000 0.255 208 D C 0.065 176.191 176.300 -0.290 0.000 1.300 208 D CA -0.280 53.496 54.000 -0.374 0.000 0.959 208 D CB 0.001 40.700 40.800 -0.169 0.000 1.064 208 D HN 0.494 nan 8.370 nan 0.000 0.509 209 W N 1.702 123.012 121.300 0.016 0.000 2.525 209 W HA -0.114 4.546 4.660 -0.000 0.000 0.259 209 W C 2.457 178.919 176.519 -0.095 0.000 1.253 209 W CA 0.781 58.117 57.345 -0.015 0.000 1.262 209 W CB -0.338 29.129 29.460 0.011 0.000 1.122 209 W HN 0.451 nan 8.180 nan 0.000 0.607 210 T N -1.775 112.800 114.554 0.036 0.000 3.098 210 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 210 T C 0.837 175.479 174.700 -0.098 0.000 1.145 210 T CA 0.581 62.599 62.100 -0.137 0.000 1.092 210 T CB -0.155 68.597 68.868 -0.193 0.000 0.908 210 T HN -0.099 nan 8.240 nan 0.000 0.526 211 Q N 2.371 122.152 119.800 -0.031 0.000 2.230 211 Q HA 0.410 4.750 4.340 -0.000 0.000 0.248 211 Q C -2.492 173.518 176.000 0.017 0.000 0.915 211 Q CA -2.721 53.073 55.803 -0.015 0.000 0.900 211 Q CB 1.218 29.947 28.738 -0.015 0.000 1.229 211 Q HN 0.277 nan 8.270 nan 0.000 0.439 212 P HA 0.007 nan 4.420 nan 0.000 0.269 212 P C -0.552 176.801 177.300 0.089 0.000 1.209 212 P CA -0.070 63.059 63.100 0.049 0.000 0.776 212 P CB 0.337 32.062 31.700 0.040 0.000 0.876 213 T N 3.478 118.107 114.554 0.125 0.000 2.817 213 T HA 0.108 4.457 4.350 -0.000 0.000 0.295 213 T C 0.343 175.131 174.700 0.147 0.000 0.958 213 T CA 0.128 62.333 62.100 0.176 0.000 1.157 213 T CB -0.124 68.894 68.868 0.249 0.000 0.898 213 T HN 0.339 nan 8.240 nan 0.000 0.536 214 Q N 1.765 121.654 119.800 0.149 0.000 2.345 214 Q HA 0.293 4.633 4.340 -0.000 0.000 0.268 214 Q C -0.687 175.431 176.000 0.196 0.000 1.054 214 Q CA -0.954 54.941 55.803 0.154 0.000 0.835 214 Q CB 2.176 30.985 28.738 0.118 0.000 1.339 214 Q HN 0.757 nan 8.270 nan 0.000 0.447 215 Y N 2.699 123.060 120.300 0.100 0.000 2.811 215 Y HA -0.092 4.458 4.550 -0.000 0.000 0.334 215 Y C -0.360 175.601 175.900 0.102 0.000 1.247 215 Y CA 0.808 58.977 58.100 0.116 0.000 1.526 215 Y CB 0.477 38.989 38.460 0.087 0.000 1.284 215 Y HN 0.571 nan 8.280 nan 0.000 0.586 216 N N 4.429 122.765 118.700 -0.607 0.000 2.352 216 N HA 0.313 5.053 4.740 -0.000 0.000 0.291 216 N C -0.224 174.887 175.510 -0.666 0.000 1.040 216 N CA 0.166 52.968 53.050 -0.414 0.000 0.864 216 N CB 2.014 40.407 38.487 -0.158 0.000 1.440 216 N HN 0.865 nan 8.380 nan 0.000 0.483 217 A N 2.516 125.154 122.820 -0.304 0.000 2.015 217 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 217 A C 2.031 179.572 177.584 -0.071 0.000 1.163 217 A CA 2.088 54.068 52.037 -0.095 0.000 0.646 217 A CB -0.504 18.597 19.000 0.168 0.000 0.806 217 A HN 0.812 nan 8.150 nan 0.000 0.448 218 S N -0.582 115.070 115.700 -0.080 0.000 2.395 218 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 218 S C 1.713 176.254 174.600 -0.097 0.000 1.027 218 S CA 1.167 59.334 58.200 -0.055 0.000 0.965 218 S CB -0.756 62.420 63.200 -0.040 0.000 0.812 218 S HN 0.223 nan 8.310 nan 0.000 0.482 219 V N 2.334 122.161 119.914 -0.146 0.000 2.392 219 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 219 V C 2.825 178.879 176.094 -0.066 0.000 1.059 219 V CA 2.253 64.450 62.300 -0.172 0.000 1.051 219 V CB -0.826 30.922 31.823 -0.126 0.000 0.658 219 V HN 0.633 nan 8.190 nan 0.000 0.455 220 E N 0.000 120.181 120.200 -0.031 0.000 2.152 220 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 220 E C 2.244 178.903 176.600 0.098 0.000 0.983 220 E CA 1.089 57.560 56.400 0.117 0.000 0.818 220 E CB -0.091 29.701 29.700 0.153 0.000 0.758 220 E HN 0.581 nan 8.360 nan 0.000 0.467 221 A N 1.327 124.170 122.820 0.040 0.000 1.898 221 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 221 A C 2.375 179.974 177.584 0.024 0.000 1.181 221 A CA 1.529 53.598 52.037 0.053 0.000 0.620 221 A CB -0.674 18.357 19.000 0.053 0.000 0.819 221 A HN 0.380 nan 8.150 nan 0.000 0.442 222 A N -0.744 122.022 122.820 -0.089 0.000 1.849 222 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 222 A C 2.029 179.337 177.584 -0.459 0.000 1.202 222 A CA 1.616 53.432 52.037 -0.369 0.000 0.629 222 A CB -1.302 17.319 19.000 -0.631 0.000 0.834 222 A HN 0.760 nan 8.150 nan 0.000 0.447 223 W N -0.329 120.831 121.300 -0.234 0.000 2.325 223 W HA -0.147 4.513 4.660 -0.000 0.000 0.299 223 W C 2.196 178.739 176.519 0.039 0.000 1.215 223 W CA 0.886 58.175 57.345 -0.093 0.000 1.244 223 W CB -0.376 29.054 29.460 -0.049 0.000 1.140 223 W HN 0.285 nan 8.180 nan 0.000 0.523 224 L N 0.083 121.439 121.223 0.222 0.000 2.046 224 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 224 L C 2.513 179.497 176.870 0.189 0.000 1.077 224 L CA 1.685 56.633 54.840 0.180 0.000 0.747 224 L CB -0.628 41.505 42.059 0.124 0.000 0.896 224 L HN 0.058 nan 8.230 nan 0.000 0.432 225 E N -0.560 119.730 120.200 0.151 0.000 2.077 225 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 225 E C 2.193 178.912 176.600 0.198 0.000 0.989 225 E CA 1.344 57.856 56.400 0.188 0.000 0.800 225 E CB 0.147 30.013 29.700 0.278 0.000 0.746 225 E HN 0.260 nan 8.360 nan 0.000 0.452 226 V N 0.255 120.231 119.914 0.104 0.000 2.287 226 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 226 V C 1.864 178.046 176.094 0.146 0.000 1.053 226 V CA 1.963 64.332 62.300 0.116 0.000 1.027 226 V CB -0.619 31.224 31.823 0.034 0.000 0.646 226 V HN 0.403 nan 8.190 nan 0.000 0.447 227 Y N -0.268 120.088 120.300 0.095 0.000 2.439 227 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 227 Y C 2.584 178.474 175.900 -0.015 0.000 1.130 227 Y CA 0.883 59.003 58.100 0.033 0.000 1.254 227 Y CB -0.086 38.424 38.460 0.083 0.000 1.000 227 Y HN 0.113 nan 8.280 nan 0.000 0.554 228 R N -0.024 120.580 120.500 0.174 0.000 2.240 228 R HA 0.048 4.388 4.340 -0.000 0.000 0.203 228 R C -0.161 176.183 176.300 0.073 0.000 1.011 228 R CA 0.610 56.777 56.100 0.110 0.000 1.007 228 R CB 0.131 30.502 30.300 0.117 0.000 0.911 228 R HN 0.223 nan 8.270 nan 0.000 0.468 229 N N 0.335 119.089 118.700 0.091 0.000 2.672 229 N HA 0.104 4.844 4.740 -0.000 0.000 0.295 229 N C -2.354 173.174 175.510 0.029 0.000 1.924 229 N CA -0.885 52.213 53.050 0.081 0.000 0.851 229 N CB 1.533 40.130 38.487 0.183 0.000 1.281 229 N HN 0.012 nan 8.380 nan 0.000 0.494 230 P HA -0.062 nan 4.420 nan 0.000 0.218 230 P C 1.186 178.516 177.300 0.050 0.000 1.149 230 P CA 1.126 64.014 63.100 -0.355 0.000 0.817 230 P CB 0.390 31.511 31.700 -0.965 0.000 0.785 231 S N 0.449 116.195 115.700 0.076 0.000 2.402 231 S HA -0.018 4.452 4.470 -0.000 0.000 0.229 231 S C 2.188 176.801 174.600 0.021 0.000 1.021 231 S CA 1.175 59.443 58.200 0.112 0.000 0.974 231 S CB -0.822 62.393 63.200 0.025 0.000 0.800 231 S HN 0.210 nan 8.310 nan 0.000 0.484 232 A N 1.013 123.760 122.820 -0.122 0.000 2.067 232 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 232 A C 0.715 177.981 177.584 -0.529 0.000 1.156 232 A CA 0.660 52.466 52.037 -0.384 0.000 0.683 232 A CB -0.137 18.504 19.000 -0.599 0.000 0.808 232 A HN 0.590 nan 8.150 nan 0.000 0.455 233 H N -3.069 116.092 119.070 0.153 0.000 2.712 233 H HA 0.027 4.583 4.556 -0.000 0.000 0.226 233 H C 0.388 175.841 175.328 0.209 0.000 1.422 233 H CA -0.897 55.258 56.048 0.178 0.000 1.270 233 H CB -0.685 29.181 29.762 0.173 0.000 1.891 233 H HN 0.665 nan 8.280 nan 0.000 0.518 234 W N 2.323 123.711 121.300 0.146 0.000 2.318 234 W HA -0.175 4.485 4.660 -0.000 0.000 0.313 234 W C 1.333 177.998 176.519 0.243 0.000 1.221 234 W CA 1.807 59.263 57.345 0.186 0.000 1.266 234 W CB 0.195 29.733 29.460 0.130 0.000 1.150 234 W HN 0.463 nan 8.180 nan 0.000 0.496 235 E N 0.148 120.586 120.200 0.396 0.000 2.118 235 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 235 E C 2.270 179.058 176.600 0.313 0.000 0.992 235 E CA 1.671 58.306 56.400 0.391 0.000 0.804 235 E CB -0.539 29.368 29.700 0.345 0.000 0.741 235 E HN 0.338 nan 8.360 nan 0.000 0.458 236 L N -0.262 121.105 121.223 0.240 0.000 2.131 236 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 236 L C 2.414 179.399 176.870 0.192 0.000 1.087 236 L CA 0.560 55.531 54.840 0.218 0.000 0.767 236 L CB -0.359 41.758 42.059 0.097 0.000 0.917 236 L HN 0.196 nan 8.230 nan 0.000 0.441 237 Y N 1.322 121.518 120.300 -0.173 0.000 2.081 237 Y HA -0.357 4.193 4.550 -0.000 0.000 0.280 237 Y C 2.605 178.179 175.900 -0.543 0.000 1.163 237 Y CA 2.141 59.918 58.100 -0.538 0.000 1.135 237 Y CB -0.337 37.696 38.460 -0.711 0.000 0.970 237 Y HN 0.230 nan 8.280 nan 0.000 0.498 238 E N -0.678 119.158 120.200 -0.607 0.000 2.150 238 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 238 E C 2.170 178.488 176.600 -0.469 0.000 0.985 238 E CA 1.001 56.959 56.400 -0.736 0.000 0.814 238 E CB -0.305 28.916 29.700 -0.798 0.000 0.752 238 E HN 0.440 nan 8.360 nan 0.000 0.466 239 L N 0.456 121.649 121.223 -0.049 0.000 2.056 239 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 239 L C 2.226 179.222 176.870 0.211 0.000 1.078 239 L CA 2.232 57.237 54.840 0.274 0.000 0.749 239 L CB -0.915 41.449 42.059 0.507 0.000 0.901 239 L HN 0.183 nan 8.230 nan 0.000 0.433 240 G N -1.170 107.667 108.800 0.061 0.000 2.440 240 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 240 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 240 G C 1.480 176.271 174.900 -0.182 0.000 1.154 240 G CA 0.703 45.662 45.100 -0.234 0.000 0.767 240 G HN 0.384 nan 8.290 nan 0.000 0.552 241 E N 0.493 120.546 120.200 -0.245 0.000 2.152 241 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 241 E C 2.510 178.987 176.600 -0.206 0.000 0.983 241 E CA 0.561 56.795 56.400 -0.276 0.000 0.818 241 E CB -0.152 29.278 29.700 -0.450 0.000 0.758 241 E HN 0.421 nan 8.360 nan 0.000 0.467 242 K N -0.420 119.867 120.400 -0.189 0.000 2.148 242 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 242 K C 2.020 178.534 176.600 -0.143 0.000 1.050 242 K CA 0.756 56.945 56.287 -0.164 0.000 0.942 242 K CB -0.164 32.230 32.500 -0.177 0.000 0.724 242 K HN 0.046 nan 8.250 nan 0.000 0.446 243 F N 0.373 120.204 119.950 -0.198 0.000 2.186 243 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 243 F C 2.205 177.996 175.800 -0.015 0.000 1.090 243 F CA 0.854 58.690 58.000 -0.273 0.000 1.307 243 F CB -0.258 38.359 39.000 -0.639 0.000 1.019 243 F HN -0.223 nan 8.300 nan 0.000 0.489 244 V N -0.242 119.692 119.914 0.033 0.000 2.307 244 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 244 V C 1.982 178.125 176.094 0.082 0.000 1.045 244 V CA 1.994 64.258 62.300 -0.059 0.000 1.024 244 V CB -0.531 31.031 31.823 -0.436 0.000 0.651 244 V HN 0.226 nan 8.190 nan 0.000 0.449 245 D N -0.112 120.290 120.400 0.003 0.000 2.133 245 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 245 D C 1.948 178.302 176.300 0.091 0.000 0.997 245 D CA 1.280 55.293 54.000 0.022 0.000 0.840 245 D CB -0.217 40.555 40.800 -0.045 0.000 0.947 245 D HN 0.315 nan 8.370 nan 0.000 0.452 246 L N 1.151 122.439 121.223 0.107 0.000 2.072 246 L HA -0.071 4.269 4.340 -0.000 0.000 0.205 246 L C 2.080 179.116 176.870 0.277 0.000 1.079 246 L CA 1.732 56.653 54.840 0.135 0.000 0.752 246 L CB -0.654 41.451 42.059 0.076 0.000 0.906 246 L HN -0.036 nan 8.230 nan 0.000 0.436 247 E N -0.994 119.457 120.200 0.419 0.000 2.106 247 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 247 E C 1.817 178.609 176.600 0.320 0.000 0.984 247 E CA 1.160 57.779 56.400 0.364 0.000 0.806 247 E CB -0.057 29.905 29.700 0.437 0.000 0.750 247 E HN 0.595 nan 8.360 nan 0.000 0.458 248 D N 0.345 120.967 120.400 0.370 0.000 2.084 248 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 248 D C 1.862 178.289 176.300 0.212 0.000 0.990 248 D CA 1.843 56.020 54.000 0.294 0.000 0.826 248 D CB -0.352 40.616 40.800 0.280 0.000 0.971 248 D HN 0.210 nan 8.370 nan 0.000 0.453 249 A N -0.218 122.721 122.820 0.198 0.000 1.917 249 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 249 A C 2.264 180.041 177.584 0.321 0.000 1.182 249 A CA 1.354 53.509 52.037 0.196 0.000 0.633 249 A CB -1.131 17.939 19.000 0.117 0.000 0.819 249 A HN 0.400 nan 8.150 nan 0.000 0.448 250 F N 0.430 120.457 119.950 0.128 0.000 2.293 250 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 250 F C 2.256 178.173 175.800 0.194 0.000 1.089 250 F CA 0.712 58.800 58.000 0.148 0.000 1.377 250 F CB -0.521 38.505 39.000 0.043 0.000 1.051 250 F HN 0.189 nan 8.300 nan 0.000 0.511 251 R N -0.131 120.516 120.500 0.245 0.000 2.075 251 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 251 R C 2.161 178.566 176.300 0.175 0.000 1.126 251 R CA 1.576 57.729 56.100 0.088 0.000 0.963 251 R CB -0.427 29.851 30.300 -0.037 0.000 0.858 251 R HN 0.372 nan 8.270 nan 0.000 0.435 252 Q N -0.661 119.265 119.800 0.210 0.000 2.061 252 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 252 Q C 1.803 177.966 176.000 0.272 0.000 0.984 252 Q CA 1.785 57.713 55.803 0.209 0.000 0.846 252 Q CB -0.241 28.613 28.738 0.193 0.000 0.902 252 Q HN 0.439 nan 8.270 nan 0.000 0.421 253 W N 2.270 123.701 121.300 0.219 0.000 2.358 253 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 253 W C 2.330 178.935 176.519 0.143 0.000 1.208 253 W CA 1.926 59.434 57.345 0.270 0.000 1.274 253 W CB 0.061 29.766 29.460 0.409 0.000 1.138 253 W HN 0.040 nan 8.180 nan 0.000 0.515 254 R N -0.689 120.073 120.500 0.436 0.000 2.115 254 R HA -0.146 4.194 4.340 -0.000 0.000 0.226 254 R C 2.163 178.403 176.300 -0.100 0.000 1.100 254 R CA 1.376 57.589 56.100 0.188 0.000 0.980 254 R CB -1.742 28.701 30.300 0.238 0.000 0.875 254 R HN 0.295 nan 8.270 nan 0.000 0.445 255 F N 2.537 122.377 119.950 -0.184 0.000 2.113 255 F HA -0.012 4.515 4.527 0.000 0.000 0.297 255 F C 2.474 178.038 175.800 -0.392 0.000 1.103 255 F CA 1.369 59.222 58.000 -0.246 0.000 1.248 255 F CB -0.036 38.871 39.000 -0.155 0.000 0.999 255 F HN -0.139 nan 8.300 nan 0.000 0.475 256 R N -0.945 119.305 120.500 -0.417 0.000 2.096 256 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 256 R C 2.352 177.816 176.300 -1.393 0.000 1.127 256 R CA 1.562 57.206 56.100 -0.759 0.000 0.968 256 R CB -1.213 28.738 30.300 -0.582 0.000 0.861 256 R HN 0.546 nan 8.270 nan 0.000 0.440 257 H N 0.226 118.189 119.070 -1.845 0.000 2.290 257 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 257 H C 2.128 176.819 175.328 -1.061 0.000 1.087 257 H CA 1.595 56.468 56.048 -1.959 0.000 1.291 257 H CB 0.128 28.976 29.762 -1.523 0.000 1.369 257 H HN 0.043 nan 8.280 nan 0.000 0.492 258 V N 0.603 119.984 119.914 -0.889 0.000 2.358 258 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 258 V C 2.211 177.899 176.094 -0.677 0.000 1.047 258 V CA 2.434 64.270 62.300 -0.774 0.000 1.035 258 V CB -0.587 30.873 31.823 -0.606 0.000 0.658 258 V HN 0.586 nan 8.190 nan 0.000 0.452 259 T N -0.296 113.809 114.554 -0.747 0.000 2.720 259 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 259 T C 1.820 176.274 174.700 -0.411 0.000 1.037 259 T CA 2.250 63.996 62.100 -0.589 0.000 1.144 259 T CB -0.500 67.981 68.868 -0.645 0.000 0.864 259 T HN 0.617 nan 8.240 nan 0.000 0.444 260 T N 1.733 116.022 114.554 -0.442 0.000 2.737 260 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 260 T C 2.211 176.781 174.700 -0.216 0.000 1.038 260 T CA 0.834 62.779 62.100 -0.258 0.000 1.144 260 T CB -0.573 68.192 68.868 -0.171 0.000 0.866 260 T HN 0.122 nan 8.240 nan 0.000 0.434 261 V N 1.547 121.284 119.914 -0.296 0.000 2.324 261 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 261 V C 2.584 178.540 176.094 -0.230 0.000 1.060 261 V CA 1.775 63.925 62.300 -0.250 0.000 1.042 261 V CB -0.517 31.102 31.823 -0.340 0.000 0.650 261 V HN 0.540 nan 8.190 nan 0.000 0.450 262 E N -0.216 119.818 120.200 -0.278 0.000 2.110 262 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 262 E C 2.504 179.032 176.600 -0.120 0.000 0.988 262 E CA 1.026 57.300 56.400 -0.210 0.000 0.804 262 E CB -0.039 29.515 29.700 -0.243 0.000 0.745 262 E HN 0.506 nan 8.360 nan 0.000 0.458 263 R N -0.173 120.251 120.500 -0.127 0.000 2.127 263 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 263 R C 2.285 178.558 176.300 -0.045 0.000 1.134 263 R CA 1.235 57.291 56.100 -0.073 0.000 0.975 263 R CB 0.007 30.264 30.300 -0.072 0.000 0.865 263 R HN 0.121 nan 8.270 nan 0.000 0.447 264 V N 0.676 120.546 119.914 -0.074 0.000 2.492 264 V HA -0.062 4.058 4.120 -0.000 0.000 0.241 264 V C 1.952 178.048 176.094 0.004 0.000 1.041 264 V CA 1.528 63.789 62.300 -0.064 0.000 1.057 264 V CB 0.067 31.761 31.823 -0.216 0.000 0.711 264 V HN 0.380 nan 8.190 nan 0.000 0.468 265 I N -2.361 118.199 120.570 -0.018 0.000 4.227 265 I HA 0.642 4.812 4.170 -0.000 0.000 0.334 265 I C 0.776 176.918 176.117 0.041 0.000 1.341 265 I CA 0.529 61.869 61.300 0.067 0.000 1.123 265 I CB 0.573 38.639 38.000 0.109 0.000 1.097 265 I HN 0.358 nan 8.210 nan 0.000 0.399 266 G N 2.091 110.892 108.800 0.002 0.000 2.781 266 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.683 266 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.683 266 G C -0.736 174.186 174.900 0.037 0.000 1.390 266 G CA -0.265 44.854 45.100 0.032 0.000 0.850 266 G HN 0.337 nan 8.290 nan 0.000 0.557 267 F N 2.417 122.344 119.950 -0.037 0.000 2.659 267 F HA 0.275 4.802 4.527 -0.000 0.000 0.360 267 F C 1.817 177.605 175.800 -0.020 0.000 1.218 267 F CA -0.581 57.396 58.000 -0.038 0.000 1.317 267 F CB -0.032 38.942 39.000 -0.042 0.000 1.697 267 F HN 0.360 nan 8.300 nan 0.000 0.637 268 K N 2.796 123.315 120.400 0.199 0.000 2.036 268 K HA 0.006 4.326 4.320 -0.000 0.000 0.246 268 K C 0.688 177.394 176.600 0.175 0.000 1.189 268 K CA -0.136 56.236 56.287 0.143 0.000 1.255 268 K CB -0.607 31.941 32.500 0.079 0.000 0.909 268 K HN 0.586 nan 8.250 nan 0.000 0.382 276 G N -1.440 107.375 108.800 0.024 0.000 2.483 276 G HA2 0.124 4.084 3.960 -0.000 0.000 0.521 276 G HA3 0.124 4.084 3.960 -0.000 0.000 0.521 276 G C 1.119 176.013 174.900 -0.011 0.000 1.278 276 G CA 0.507 45.619 45.100 0.019 0.000 0.965 276 G HN 1.247 nan 8.290 nan 0.000 0.504 277 V N 1.198 121.012 119.914 -0.167 0.000 2.469 277 V HA -0.200 3.920 4.120 -0.000 0.000 0.251 277 V C 3.195 179.051 176.094 -0.397 0.000 1.064 277 V CA 3.540 65.597 62.300 -0.406 0.000 1.066 277 V CB -0.821 30.557 31.823 -0.742 0.000 0.667 277 V HN 1.361 nan 8.190 nan 0.000 0.461 278 S N -0.468 115.122 115.700 -0.183 0.000 2.368 278 S HA -0.287 4.183 4.470 -0.000 0.000 0.224 278 S C 1.965 176.586 174.600 0.035 0.000 1.029 278 S CA 1.657 59.866 58.200 0.016 0.000 0.988 278 S CB -0.828 62.504 63.200 0.221 0.000 0.838 278 S HN 0.645 nan 8.310 nan 0.000 0.462 279 Y N 2.637 122.918 120.300 -0.031 0.000 2.207 279 Y HA -0.026 4.524 4.550 -0.000 0.000 0.287 279 Y C 1.888 177.779 175.900 -0.015 0.000 1.156 279 Y CA 1.333 59.439 58.100 0.010 0.000 1.182 279 Y CB -0.446 38.044 38.460 0.050 0.000 0.979 279 Y HN 0.208 nan 8.280 nan 0.000 0.521 280 L N -0.443 120.670 121.223 -0.183 0.000 2.179 280 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 280 L C 2.560 179.251 176.870 -0.299 0.000 1.096 280 L CA 0.609 55.261 54.840 -0.314 0.000 0.779 280 L CB -0.471 41.395 42.059 -0.322 0.000 0.922 280 L HN 0.040 nan 8.230 nan 0.000 0.443 281 R N 0.469 120.815 120.500 -0.257 0.000 2.120 281 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 281 R C 2.250 178.470 176.300 -0.132 0.000 1.123 281 R CA 1.145 57.142 56.100 -0.172 0.000 0.975 281 R CB -0.382 29.862 30.300 -0.093 0.000 0.866 281 R HN 0.417 nan 8.270 nan 0.000 0.446 282 R N -0.202 120.205 120.500 -0.155 0.000 2.189 282 R HA 0.086 4.426 4.340 -0.000 0.000 0.218 282 R C 1.960 178.146 176.300 -0.189 0.000 1.074 282 R CA 0.624 56.643 56.100 -0.136 0.000 0.991 282 R CB -0.003 30.238 30.300 -0.099 0.000 0.883 282 R HN 0.097 nan 8.270 nan 0.000 0.457 283 M N 0.342 119.776 119.600 -0.277 0.000 2.557 283 M HA -0.047 4.433 4.480 -0.000 0.000 0.259 283 M C 1.825 178.016 176.300 -0.182 0.000 1.086 283 M CA 1.028 56.181 55.300 -0.246 0.000 1.096 283 M CB -0.394 32.042 32.600 -0.273 0.000 1.424 283 M HN 0.170 nan 8.290 nan 0.000 0.488 284 L N -0.075 121.056 121.223 -0.152 0.000 2.465 284 L HA -0.148 4.192 4.340 -0.000 0.000 0.224 284 L C 1.011 177.794 176.870 -0.144 0.000 1.145 284 L CA 0.559 55.328 54.840 -0.118 0.000 0.834 284 L CB -0.332 41.694 42.059 -0.054 0.000 0.944 284 L HN 0.191 nan 8.230 nan 0.000 0.451 285 D N -1.082 119.234 120.400 -0.141 0.000 2.354 285 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 285 D C 0.636 176.840 176.300 -0.161 0.000 1.015 285 D CA 0.229 54.147 54.000 -0.137 0.000 0.867 285 D CB 0.297 41.038 40.800 -0.099 0.000 0.933 285 D HN -0.082 nan 8.370 nan 0.000 0.520 286 V N 1.675 121.481 119.914 -0.179 0.000 2.540 286 V HA -0.010 4.110 4.120 -0.000 0.000 0.297 286 V C 0.421 176.364 176.094 -0.252 0.000 1.024 286 V CA 0.004 62.189 62.300 -0.191 0.000 1.105 286 V CB 1.034 32.730 31.823 -0.210 0.000 0.938 286 V HN -0.144 nan 8.190 nan 0.000 0.482 287 V N 7.166 126.946 119.914 -0.224 0.000 2.427 287 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 287 V C 0.759 176.687 176.094 -0.277 0.000 1.034 287 V CA -0.311 61.818 62.300 -0.285 0.000 0.893 287 V CB 1.602 33.295 31.823 -0.217 0.000 0.982 287 V HN 0.725 nan 8.190 nan 0.000 0.452 288 L N 3.348 124.310 121.223 -0.435 0.000 2.145 288 L HA 0.248 4.588 4.340 -0.000 0.000 0.201 288 L C 0.287 176.798 176.870 -0.598 0.000 1.075 288 L CA 1.258 55.699 54.840 -0.665 0.000 0.773 288 L CB 0.030 41.349 42.059 -1.233 0.000 0.936 288 L HN 0.513 nan 8.230 nan 0.000 0.451 289 F N 0.002 119.883 119.950 -0.116 0.000 2.531 289 F HA 0.337 4.864 4.527 -0.000 0.000 0.333 289 F C -1.709 174.071 175.800 -0.033 0.000 1.292 289 F CA -3.108 54.633 58.000 -0.432 0.000 1.184 289 F CB -0.282 38.367 39.000 -0.586 0.000 1.426 289 F HN -0.167 nan 8.300 nan 0.000 0.559 290 P HA -0.214 nan 4.420 nan 0.000 0.215 290 P C 1.177 178.685 177.300 0.347 0.000 1.153 290 P CA 1.789 65.052 63.100 0.272 0.000 0.853 290 P CB 0.303 32.172 31.700 0.282 0.000 0.788 291 E N -0.009 120.385 120.200 0.323 0.000 2.371 291 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 291 E C 2.185 178.833 176.600 0.081 0.000 1.012 291 E CA 0.356 56.931 56.400 0.292 0.000 0.860 291 E CB -1.212 28.622 29.700 0.223 0.000 0.811 291 E HN 0.301 nan 8.360 nan 0.000 0.502 292 L N -0.746 120.402 121.223 -0.126 0.000 2.141 292 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 292 L C 1.990 178.602 176.870 -0.431 0.000 1.094 292 L CA 1.136 55.670 54.840 -0.510 0.000 0.763 292 L CB -0.286 41.345 42.059 -0.714 0.000 0.908 292 L HN 0.122 nan 8.230 nan 0.000 0.437 293 W N -0.403 120.818 121.300 -0.133 0.000 2.480 293 W HA -0.028 4.632 4.660 -0.000 0.000 0.299 293 W C 2.590 179.068 176.519 -0.069 0.000 1.187 293 W CA 0.129 57.415 57.345 -0.098 0.000 1.347 293 W CB -0.154 29.266 29.460 -0.066 0.000 1.121 293 W HN -0.188 nan 8.180 nan 0.000 0.533 294 K N 1.045 121.567 120.400 0.203 0.000 2.103 294 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 294 K C 1.985 178.627 176.600 0.071 0.000 1.048 294 K CA 1.476 57.845 56.287 0.137 0.000 0.930 294 K CB -1.036 31.584 32.500 0.202 0.000 0.716 294 K HN 0.288 nan 8.250 nan 0.000 0.444 295 L N 0.766 122.004 121.223 0.026 0.000 2.197 295 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 295 L C 2.029 178.845 176.870 -0.090 0.000 1.095 295 L CA 1.478 56.291 54.840 -0.045 0.000 0.764 295 L CB -0.207 41.757 42.059 -0.159 0.000 0.897 295 L HN 0.033 nan 8.230 nan 0.000 0.436 296 R N 0.553 120.988 120.500 -0.109 0.000 2.081 296 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 296 R C 2.493 178.777 176.300 -0.026 0.000 1.131 296 R CA 2.179 58.226 56.100 -0.089 0.000 0.960 296 R CB -1.054 29.201 30.300 -0.075 0.000 0.856 296 R HN 0.720 nan 8.270 nan 0.000 0.436 297 T N -1.789 112.765 114.554 -0.000 0.000 2.904 297 T HA -0.038 4.312 4.350 -0.000 0.000 0.267 297 T C 1.053 175.762 174.700 0.014 0.000 1.059 297 T CA 1.197 63.303 62.100 0.010 0.000 1.137 297 T CB -0.050 68.827 68.868 0.014 0.000 0.879 297 T HN 0.088 nan 8.240 nan 0.000 0.467 298 D N 0.757 121.169 120.400 0.020 0.000 2.340 298 D HA 0.264 4.904 4.640 -0.000 0.000 0.220 298 D C 0.746 177.065 176.300 0.032 0.000 1.039 298 D CA -0.136 53.884 54.000 0.032 0.000 0.866 298 D CB 0.120 40.951 40.800 0.052 0.000 0.913 298 D HN 0.338 nan 8.370 nan 0.000 0.523 299 L N 0.000 121.235 121.223 0.021 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.858 54.840 0.029 0.000 0.813 299 L CB 0.000 42.069 42.059 0.016 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502