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 1q23_1_D DATA FIRST_RESID 6 DATA SEQUENCE TGYTTVDISQ WHRKEHFEAF QSVAQCTYNQ TVQLDITAFL KTVKKNKHKF DATA SEQUENCE YPAFIHILAR LMNAHPEFRM AMKDGELVIW DSVHPCYTVF HEQTETFSSL DATA SEQUENCE WSEYHDDFRQ FLHIYSQDVA CYGENLAYFP KGFIENMFFV SANPWVSFTS DATA SEQUENCE FDLNVANMDN FFAPVFTMGK YYTQGDKVLM PLAIQVHHAV CDGFHVGRML DATA SEQUENCE NELQQYCDEW QGG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.847 174.700 0.245 0.000 1.109 6 T CA 0.000 62.178 62.100 0.129 0.000 1.349 6 T CB 0.000 68.907 68.868 0.066 0.000 0.612 7 G N 0.990 109.918 108.800 0.214 0.000 2.389 7 G HA2 0.733 4.693 3.960 0.000 0.000 0.328 7 G HA3 0.733 4.693 3.960 0.000 0.000 0.328 7 G C -1.281 173.795 174.900 0.295 0.000 1.133 7 G CA -0.770 44.394 45.100 0.107 0.000 0.891 7 G HN 1.323 nan 8.290 nan 0.000 0.485 8 Y N -1.315 119.069 120.300 0.140 0.000 2.581 8 Y HA 0.739 5.289 4.550 -0.000 0.000 0.337 8 Y C -0.258 175.621 175.900 -0.036 0.000 1.108 8 Y CA -1.539 56.595 58.100 0.056 0.000 1.033 8 Y CB 0.987 39.416 38.460 -0.051 0.000 1.318 8 Y HN 0.703 nan 8.280 nan 0.000 0.459 9 T N -0.669 113.938 114.554 0.088 0.000 2.824 9 T HA 0.532 4.882 4.350 0.000 0.000 0.280 9 T C -0.432 174.288 174.700 0.033 0.000 0.995 9 T CA -0.672 61.434 62.100 0.010 0.000 1.009 9 T CB 1.217 70.057 68.868 -0.046 0.000 0.955 9 T HN 0.754 nan 8.240 nan 0.000 0.452 10 T N 3.592 118.169 114.554 0.039 0.000 2.761 10 T HA 0.352 4.702 4.350 0.000 0.000 0.296 10 T C 0.440 175.076 174.700 -0.108 0.000 0.934 10 T CA -0.483 61.611 62.100 -0.010 0.000 1.091 10 T CB 0.348 69.241 68.868 0.042 0.000 0.896 10 T HN 0.621 nan 8.240 nan 0.000 0.515 11 V N 4.078 123.877 119.914 -0.191 0.000 2.555 11 V HA 0.121 4.241 4.120 0.000 0.000 0.286 11 V C 0.696 176.661 176.094 -0.216 0.000 1.044 11 V CA -0.621 61.515 62.300 -0.274 0.000 1.026 11 V CB 0.984 32.529 31.823 -0.464 0.000 0.981 11 V HN 0.782 nan 8.190 nan 0.000 0.480 12 D N 4.111 124.394 120.400 -0.196 0.000 2.339 12 D HA 0.180 4.820 4.640 0.000 0.000 0.241 12 D C 0.728 176.937 176.300 -0.152 0.000 1.183 12 D CA -0.407 53.511 54.000 -0.137 0.000 0.859 12 D CB 1.215 41.960 40.800 -0.092 0.000 1.067 12 D HN 0.264 nan 8.370 nan 0.000 0.484 13 I N 2.885 123.396 120.570 -0.099 0.000 2.830 13 I HA -0.188 3.982 4.170 0.000 0.000 0.263 13 I C 2.293 178.471 176.117 0.102 0.000 1.230 13 I CA 0.697 62.006 61.300 0.015 0.000 1.480 13 I CB -1.091 36.931 38.000 0.035 0.000 1.095 13 I HN 0.388 nan 8.210 nan 0.000 0.455 14 S N 0.048 115.769 115.700 0.035 0.000 2.402 14 S HA -0.132 4.338 4.470 0.000 0.000 0.229 14 S C 1.557 176.177 174.600 0.033 0.000 1.021 14 S CA 0.777 58.999 58.200 0.036 0.000 0.974 14 S CB -0.151 63.057 63.200 0.013 0.000 0.800 14 S HN 0.427 nan 8.310 nan 0.000 0.484 15 Q N -0.770 119.042 119.800 0.021 0.000 2.194 15 Q HA 0.232 4.572 4.340 0.000 0.000 0.214 15 Q C -0.711 175.276 176.000 -0.022 0.000 0.838 15 Q CA -0.367 55.420 55.803 -0.027 0.000 0.972 15 Q CB 0.037 28.743 28.738 -0.053 0.000 1.131 15 Q HN 0.676 nan 8.270 nan 0.000 0.498 16 W N 1.647 122.862 121.300 -0.142 0.000 2.417 16 W HA -0.033 4.627 4.660 -0.000 0.000 0.332 16 W C 0.716 177.181 176.519 -0.089 0.000 1.413 16 W CA 0.176 57.449 57.345 -0.119 0.000 1.299 16 W CB 0.154 29.555 29.460 -0.098 0.000 1.304 16 W HN 0.293 nan 8.180 nan 0.000 0.565 17 H N 3.234 122.387 119.070 0.137 0.000 2.489 17 H HA -0.068 4.489 4.556 0.000 0.000 0.295 17 H C 1.621 176.819 175.328 -0.217 0.000 1.082 17 H CA 1.764 57.793 56.048 -0.032 0.000 1.295 17 H CB 0.371 30.130 29.762 -0.006 0.000 1.380 17 H HN 0.302 nan 8.280 nan 0.000 0.548 18 R N 0.489 120.631 120.500 -0.598 0.000 2.426 18 R HA 0.037 4.377 4.340 0.000 0.000 0.263 18 R C 1.605 177.574 176.300 -0.552 0.000 0.961 18 R CA -0.095 55.571 56.100 -0.724 0.000 1.086 18 R CB 0.263 29.832 30.300 -1.219 0.000 1.186 18 R HN 0.257 nan 8.270 nan 0.000 0.537 19 K N 1.911 122.163 120.400 -0.246 0.000 2.020 19 K HA -0.255 4.065 4.320 0.000 0.000 0.212 19 K C 1.814 178.432 176.600 0.031 0.000 1.050 19 K CA 1.764 58.056 56.287 0.007 0.000 0.929 19 K CB 0.117 32.659 32.500 0.070 0.000 0.714 19 K HN 0.165 nan 8.250 nan 0.000 0.443 20 E N -0.823 119.360 120.200 -0.028 0.000 2.047 20 E HA -0.208 4.142 4.350 0.000 0.000 0.191 20 E C 1.939 178.388 176.600 -0.252 0.000 0.987 20 E CA 1.522 57.838 56.400 -0.140 0.000 0.799 20 E CB 0.006 29.572 29.700 -0.224 0.000 0.752 20 E HN 0.487 nan 8.360 nan 0.000 0.449 21 H N -0.499 118.438 119.070 -0.222 0.000 2.321 21 H HA -0.120 4.436 4.556 0.000 0.000 0.300 21 H C 1.736 176.922 175.328 -0.236 0.000 1.087 21 H CA 1.647 57.495 56.048 -0.333 0.000 1.319 21 H CB -0.669 29.065 29.762 -0.046 0.000 1.379 21 H HN 0.225 nan 8.280 nan 0.000 0.501 22 F N 1.873 121.780 119.950 -0.072 0.000 2.095 22 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 22 F C 2.102 177.926 175.800 0.040 0.000 1.104 22 F CA 1.649 59.666 58.000 0.027 0.000 1.232 22 F CB -0.051 38.925 39.000 -0.040 0.000 0.987 22 F HN 0.141 nan 8.300 nan 0.000 0.475 23 E N 0.176 120.404 120.200 0.048 0.000 2.110 23 E HA -0.208 4.142 4.350 0.000 0.000 0.193 23 E C 2.337 178.826 176.600 -0.186 0.000 0.988 23 E CA 0.947 57.312 56.400 -0.057 0.000 0.804 23 E CB -0.400 29.314 29.700 0.023 0.000 0.745 23 E HN 0.541 nan 8.360 nan 0.000 0.458 24 A N 0.587 123.219 122.820 -0.313 0.000 1.930 24 A HA -0.119 4.202 4.320 0.000 0.000 0.217 24 A C 1.814 179.212 177.584 -0.310 0.000 1.175 24 A CA 0.996 52.790 52.037 -0.405 0.000 0.627 24 A CB -0.655 17.964 19.000 -0.636 0.000 0.815 24 A HN 0.223 nan 8.150 nan 0.000 0.443 25 F N -0.759 119.135 119.950 -0.093 0.000 2.710 25 F HA -0.021 4.506 4.527 0.000 0.000 0.298 25 F C 2.250 178.063 175.800 0.021 0.000 1.137 25 F CA 0.264 58.254 58.000 -0.016 0.000 1.444 25 F CB 0.275 39.299 39.000 0.040 0.000 1.111 25 F HN 0.175 nan 8.300 nan 0.000 0.580 26 Q N 0.010 119.796 119.800 -0.023 0.000 2.403 26 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 26 Q C 1.142 177.141 176.000 -0.002 0.000 0.932 26 Q CA 0.679 56.444 55.803 -0.064 0.000 0.945 26 Q CB 0.350 28.891 28.738 -0.328 0.000 1.045 26 Q HN 0.499 nan 8.270 nan 0.000 0.511 27 S N -2.638 113.065 115.700 0.005 0.000 4.569 27 S HA 0.091 4.561 4.470 0.000 0.000 0.161 27 S C 1.372 175.981 174.600 0.015 0.000 1.104 27 S CA 0.087 58.289 58.200 0.004 0.000 1.153 27 S CB -0.201 62.983 63.200 -0.026 0.000 2.018 27 S HN -0.060 nan 8.310 nan 0.000 0.800 28 V N 2.228 122.130 119.914 -0.021 0.000 2.667 28 V HA 0.319 4.439 4.120 0.000 0.000 0.252 28 V C 2.063 178.158 176.094 0.001 0.000 1.065 28 V CA 1.700 63.990 62.300 -0.017 0.000 1.083 28 V CB -0.478 31.321 31.823 -0.041 0.000 0.692 28 V HN 0.803 nan 8.190 nan 0.000 0.468 29 A N -0.851 121.971 122.820 0.002 0.000 2.574 29 A HA 0.257 4.577 4.320 0.000 0.000 0.283 29 A C 0.818 178.532 177.584 0.216 0.000 1.270 29 A CA -0.252 51.824 52.037 0.066 0.000 0.945 29 A CB -0.203 18.771 19.000 -0.044 0.000 1.127 29 A HN 0.495 nan 8.150 nan 0.000 0.522 30 Q N 0.666 120.570 119.800 0.173 0.000 2.330 30 Q HA 0.347 4.687 4.340 0.000 0.000 0.279 30 Q C -0.358 175.728 176.000 0.142 0.000 1.024 30 Q CA 0.591 56.529 55.803 0.224 0.000 0.900 30 Q CB 0.336 29.183 28.738 0.181 0.000 1.221 30 Q HN 0.838 nan 8.270 nan 0.000 0.396 31 C N 0.232 119.564 119.300 0.054 0.000 3.303 31 C HA 0.698 5.158 4.460 0.000 0.000 0.340 31 C C -0.506 174.364 174.990 -0.201 0.000 1.274 31 C CA -0.951 58.060 59.018 -0.012 0.000 1.234 31 C CB 1.466 29.269 27.740 0.105 0.000 1.532 31 C HN 0.771 nan 8.230 nan 0.000 0.483 32 T N 1.114 115.603 114.554 -0.110 0.000 2.932 32 T HA 0.903 5.253 4.350 0.000 0.000 0.289 32 T C -1.295 173.422 174.700 0.028 0.000 1.039 32 T CA -0.220 61.804 62.100 -0.126 0.000 1.024 32 T CB 1.239 70.075 68.868 -0.054 0.000 1.090 32 T HN 1.200 nan 8.240 nan 0.000 0.496 33 Y N 0.012 120.259 120.300 -0.090 0.000 2.571 33 Y HA 0.751 5.301 4.550 0.000 0.000 0.341 33 Y C -1.090 174.784 175.900 -0.044 0.000 1.076 33 Y CA -1.300 56.758 58.100 -0.070 0.000 1.029 33 Y CB 1.067 39.464 38.460 -0.105 0.000 1.308 33 Y HN 0.500 nan 8.280 nan 0.000 0.461 34 N N 1.239 119.984 118.700 0.075 0.000 2.238 34 N HA 0.553 5.293 4.740 0.000 0.000 0.302 34 N C -1.786 173.797 175.510 0.121 0.000 1.072 34 N CA -0.902 52.174 53.050 0.043 0.000 0.792 34 N CB 2.355 40.873 38.487 0.053 0.000 1.425 34 N HN 0.675 nan 8.380 nan 0.000 0.478 35 Q N 0.323 120.189 119.800 0.111 0.000 2.345 35 Q HA 0.535 4.875 4.340 0.000 0.000 0.275 35 Q C -1.570 174.526 176.000 0.160 0.000 1.063 35 Q CA -0.686 55.199 55.803 0.137 0.000 0.819 35 Q CB 2.336 31.157 28.738 0.138 0.000 1.356 35 Q HN 0.501 nan 8.270 nan 0.000 0.418 36 T N 1.164 115.826 114.554 0.179 0.000 2.841 36 T HA 0.605 4.956 4.350 0.000 0.000 0.283 36 T C -1.241 173.571 174.700 0.187 0.000 1.000 36 T CA -0.455 61.792 62.100 0.245 0.000 0.977 36 T CB 1.611 70.673 68.868 0.324 0.000 0.979 36 T HN 0.298 nan 8.240 nan 0.000 0.446 37 V N 2.522 122.544 119.914 0.179 0.000 3.001 37 V HA 0.481 4.601 4.120 0.000 0.000 0.314 37 V C -1.141 175.024 176.094 0.119 0.000 1.099 37 V CA -0.841 61.536 62.300 0.127 0.000 0.989 37 V CB 2.340 34.225 31.823 0.104 0.000 1.040 37 V HN 0.689 nan 8.190 nan 0.000 0.434 38 Q N 3.763 123.620 119.800 0.096 0.000 2.421 38 Q HA 0.420 4.760 4.340 0.000 0.000 0.242 38 Q C -0.605 175.413 176.000 0.030 0.000 1.024 38 Q CA 0.030 55.881 55.803 0.080 0.000 0.891 38 Q CB 1.219 30.032 28.738 0.125 0.000 1.222 38 Q HN 0.586 nan 8.270 nan 0.000 0.483 39 L N 2.236 123.466 121.223 0.011 0.000 2.349 39 L HA 0.191 4.532 4.340 0.000 0.000 0.275 39 L C 0.076 176.929 176.870 -0.029 0.000 1.115 39 L CA -0.209 54.635 54.840 0.007 0.000 0.820 39 L CB 0.963 43.038 42.059 0.026 0.000 1.135 39 L HN 0.442 nan 8.230 nan 0.000 0.445 40 D N 5.285 125.675 120.400 -0.017 0.000 2.380 40 D HA 0.168 4.808 4.640 0.000 0.000 0.230 40 D C 0.591 176.891 176.300 -0.000 0.000 1.154 40 D CA -0.275 53.707 54.000 -0.029 0.000 0.859 40 D CB 0.737 41.529 40.800 -0.014 0.000 1.045 40 D HN 0.486 nan 8.370 nan 0.000 0.495 41 I N 0.626 121.192 120.570 -0.006 0.000 3.914 41 I HA 0.151 4.321 4.170 0.000 0.000 0.333 41 I C 1.202 177.357 176.117 0.063 0.000 1.449 41 I CA -0.529 60.822 61.300 0.084 0.000 1.135 41 I CB 0.223 38.315 38.000 0.153 0.000 1.073 41 I HN 0.009 nan 8.210 nan 0.000 0.401 42 T N 2.027 116.582 114.554 0.001 0.000 2.592 42 T HA -0.297 4.053 4.350 0.000 0.000 0.267 42 T C 2.130 176.842 174.700 0.019 0.000 1.060 42 T CA 2.652 64.742 62.100 -0.017 0.000 1.167 42 T CB -0.219 68.639 68.868 -0.016 0.000 0.863 42 T HN 0.660 nan 8.240 nan 0.000 0.431 43 A N 0.847 123.705 122.820 0.063 0.000 1.841 43 A HA -0.002 4.318 4.320 0.000 0.000 0.214 43 A C 2.057 179.724 177.584 0.138 0.000 1.195 43 A CA 1.668 53.758 52.037 0.089 0.000 0.611 43 A CB -1.146 17.915 19.000 0.101 0.000 0.835 43 A HN 0.455 nan 8.150 nan 0.000 0.443 44 F N 0.447 120.421 119.950 0.040 0.000 2.065 44 F HA -0.225 4.302 4.527 0.000 0.000 0.298 44 F C 2.031 177.855 175.800 0.039 0.000 1.112 44 F CA 1.999 60.021 58.000 0.037 0.000 1.212 44 F CB -0.416 38.556 39.000 -0.047 0.000 0.975 44 F HN 0.191 nan 8.300 nan 0.000 0.476 45 L N 0.185 121.431 121.223 0.038 0.000 2.042 45 L HA -0.293 4.047 4.340 0.000 0.000 0.210 45 L C 2.617 179.424 176.870 -0.105 0.000 1.076 45 L CA 1.750 56.534 54.840 -0.093 0.000 0.749 45 L CB -0.554 41.404 42.059 -0.168 0.000 0.893 45 L HN 0.202 nan 8.230 nan 0.000 0.432 46 K N -0.885 119.481 120.400 -0.056 0.000 2.020 46 K HA -0.208 4.112 4.320 0.000 0.000 0.212 46 K C 1.879 178.468 176.600 -0.017 0.000 1.050 46 K CA 2.295 58.564 56.287 -0.029 0.000 0.929 46 K CB -0.285 32.213 32.500 -0.004 0.000 0.714 46 K HN 0.397 nan 8.250 nan 0.000 0.443 47 T N 1.045 115.597 114.554 -0.004 0.000 2.746 47 T HA -0.121 4.229 4.350 0.000 0.000 0.267 47 T C 2.022 176.769 174.700 0.077 0.000 1.039 47 T CA 1.273 63.399 62.100 0.044 0.000 1.142 47 T CB -0.284 68.653 68.868 0.116 0.000 0.866 47 T HN -0.043 nan 8.240 nan 0.000 0.444 48 V N 1.356 121.245 119.914 -0.040 0.000 2.287 48 V HA -0.206 3.914 4.120 0.000 0.000 0.248 48 V C 2.542 178.682 176.094 0.076 0.000 1.053 48 V CA 1.717 64.034 62.300 0.029 0.000 1.027 48 V CB -0.451 31.222 31.823 -0.251 0.000 0.646 48 V HN 0.441 nan 8.190 nan 0.000 0.447 49 K N -0.146 120.266 120.400 0.020 0.000 2.097 49 K HA -0.176 4.144 4.320 0.000 0.000 0.205 49 K C 2.223 178.835 176.600 0.020 0.000 1.050 49 K CA 1.320 57.622 56.287 0.026 0.000 0.938 49 K CB -0.145 32.356 32.500 0.003 0.000 0.718 49 K HN 0.386 nan 8.250 nan 0.000 0.442 50 K N 0.385 120.793 120.400 0.014 0.000 2.365 50 K HA -0.036 4.284 4.320 0.000 0.000 0.197 50 K C 0.812 177.405 176.600 -0.011 0.000 1.042 50 K CA 0.968 57.257 56.287 0.002 0.000 0.987 50 K CB 0.223 32.723 32.500 -0.001 0.000 0.779 50 K HN -0.030 nan 8.250 nan 0.000 0.484 51 N N 1.289 119.986 118.700 -0.005 0.000 2.299 51 N HA 0.047 4.787 4.740 0.000 0.000 0.187 51 N C -0.705 174.707 175.510 -0.163 0.000 1.099 51 N CA 0.183 53.167 53.050 -0.109 0.000 0.867 51 N CB 0.329 38.744 38.487 -0.119 0.000 0.974 51 N HN 0.085 nan 8.380 nan 0.000 0.477 52 K N 1.100 121.476 120.400 -0.041 0.000 3.156 52 K HA -0.211 4.109 4.320 0.000 0.000 0.266 52 K C -0.761 175.861 176.600 0.037 0.000 0.966 52 K CA 0.597 56.887 56.287 0.005 0.000 0.719 52 K CB -1.766 30.729 32.500 -0.009 0.000 1.333 52 K HN 0.442 nan 8.250 nan 0.000 0.468 53 H N 0.971 120.124 119.070 0.138 0.000 2.508 53 H HA 0.259 4.815 4.556 0.000 0.000 0.358 53 H C 0.447 175.895 175.328 0.200 0.000 1.212 53 H CA -0.148 56.032 56.048 0.220 0.000 1.356 53 H CB 0.992 30.936 29.762 0.304 0.000 1.525 53 H HN 0.003 nan 8.280 nan 0.000 0.578 54 K N 1.678 122.321 120.400 0.405 0.000 2.234 54 K HA 0.065 4.385 4.320 0.000 0.000 0.282 54 K C 0.788 177.553 176.600 0.276 0.000 1.039 54 K CA -0.292 56.178 56.287 0.305 0.000 0.928 54 K CB 0.808 33.477 32.500 0.281 0.000 1.039 54 K HN 0.405 nan 8.250 nan 0.000 0.470 55 F N 2.181 122.213 119.950 0.136 0.000 2.102 55 F HA -0.249 4.278 4.527 0.000 0.000 0.298 55 F C 1.726 177.663 175.800 0.228 0.000 1.105 55 F CA 1.461 59.535 58.000 0.123 0.000 1.239 55 F CB -0.018 39.054 39.000 0.120 0.000 0.991 55 F HN 0.669 nan 8.300 nan 0.000 0.474 56 Y N 2.115 122.575 120.300 0.267 0.000 2.070 56 Y HA -0.079 4.471 4.550 0.000 0.000 0.279 56 Y C -0.650 175.230 175.900 -0.034 0.000 1.134 56 Y CA 1.094 59.287 58.100 0.155 0.000 1.113 56 Y CB -2.191 36.355 38.460 0.143 0.000 0.981 56 Y HN 0.002 nan 8.280 nan 0.000 0.487 57 P HA -0.231 nan 4.420 nan 0.000 0.216 57 P C 1.401 178.754 177.300 0.088 0.000 1.150 57 P CA 2.582 65.421 63.100 -0.435 0.000 0.843 57 P CB -0.378 30.852 31.700 -0.783 0.000 0.787 58 A N -0.808 122.047 122.820 0.057 0.000 1.908 58 A HA -0.199 4.121 4.320 0.000 0.000 0.218 58 A C 2.158 179.517 177.584 -0.375 0.000 1.181 58 A CA 1.613 53.464 52.037 -0.311 0.000 0.627 58 A CB -1.758 16.716 19.000 -0.876 0.000 0.818 58 A HN 0.183 nan 8.150 nan 0.000 0.445 59 F N 0.023 119.707 119.950 -0.443 0.000 2.335 59 F HA 0.088 4.615 4.527 0.000 0.000 0.296 59 F C 1.878 177.440 175.800 -0.396 0.000 1.091 59 F CA 0.786 58.421 58.000 -0.608 0.000 1.399 59 F CB -0.070 38.555 39.000 -0.624 0.000 1.067 59 F HN 0.140 nan 8.300 nan 0.000 0.520 60 I N -0.391 120.068 120.570 -0.185 0.000 2.286 60 I HA -0.349 3.821 4.170 0.000 0.000 0.248 60 I C 2.577 178.558 176.117 -0.226 0.000 1.115 60 I CA 1.604 62.800 61.300 -0.173 0.000 1.392 60 I CB -0.745 37.156 38.000 -0.164 0.000 1.065 60 I HN 0.261 nan 8.210 nan 0.000 0.418 61 H N 1.029 119.920 119.070 -0.298 0.000 2.387 61 H HA -0.134 4.422 4.556 0.000 0.000 0.299 61 H C 2.396 177.564 175.328 -0.266 0.000 1.090 61 H CA 1.630 57.495 56.048 -0.305 0.000 1.332 61 H CB 0.198 29.974 29.762 0.022 0.000 1.386 61 H HN 0.300 nan 8.280 nan 0.000 0.516 62 I N 0.517 120.815 120.570 -0.453 0.000 2.315 62 I HA -0.270 3.900 4.170 0.000 0.000 0.248 62 I C 2.365 178.165 176.117 -0.529 0.000 1.117 62 I CA 0.565 61.580 61.300 -0.475 0.000 1.404 62 I CB -0.012 37.533 38.000 -0.758 0.000 1.071 62 I HN 0.220 nan 8.210 nan 0.000 0.419 63 L N 0.220 121.024 121.223 -0.698 0.000 2.056 63 L HA -0.170 4.170 4.340 0.000 0.000 0.207 63 L C 2.815 179.323 176.870 -0.605 0.000 1.078 63 L CA 1.307 55.710 54.840 -0.728 0.000 0.749 63 L CB -0.784 40.826 42.059 -0.747 0.000 0.901 63 L HN 0.201 nan 8.230 nan 0.000 0.433 64 A N 0.003 122.606 122.820 -0.362 0.000 1.933 64 A HA -0.191 4.129 4.320 0.000 0.000 0.218 64 A C 2.407 179.604 177.584 -0.645 0.000 1.175 64 A CA 1.349 53.155 52.037 -0.385 0.000 0.628 64 A CB -0.461 18.420 19.000 -0.198 0.000 0.814 64 A HN 0.311 nan 8.150 nan 0.000 0.444 65 R N -0.650 119.562 120.500 -0.480 0.000 2.096 65 R HA -0.050 4.290 4.340 0.000 0.000 0.235 65 R C 2.030 178.200 176.300 -0.217 0.000 1.127 65 R CA 1.356 57.284 56.100 -0.287 0.000 0.968 65 R CB -0.529 29.681 30.300 -0.150 0.000 0.861 65 R HN 0.531 nan 8.270 nan 0.000 0.440 66 L N -0.083 120.979 121.223 -0.267 0.000 2.005 66 L HA -0.177 4.163 4.340 0.000 0.000 0.207 66 L C 2.440 179.137 176.870 -0.288 0.000 1.072 66 L CA 0.931 55.612 54.840 -0.264 0.000 0.744 66 L CB -0.356 41.472 42.059 -0.385 0.000 0.895 66 L HN 0.117 nan 8.230 nan 0.000 0.433 67 M N -0.182 119.119 119.600 -0.498 0.000 2.149 67 M HA -0.195 4.285 4.480 0.000 0.000 0.261 67 M C 1.805 177.971 176.300 -0.224 0.000 1.064 67 M CA 1.506 56.542 55.300 -0.439 0.000 1.102 67 M CB -1.242 30.887 32.600 -0.785 0.000 1.369 67 M HN 0.251 nan 8.290 nan 0.000 0.408 68 N N -0.447 118.045 118.700 -0.346 0.000 2.461 68 N HA 0.111 4.851 4.740 0.000 0.000 0.188 68 N C 1.110 176.525 175.510 -0.159 0.000 1.134 68 N CA 0.798 53.682 53.050 -0.278 0.000 0.878 68 N CB 0.248 38.428 38.487 -0.511 0.000 0.972 68 N HN 0.319 nan 8.380 nan 0.000 0.456 69 A N -0.220 122.489 122.820 -0.184 0.000 2.252 69 A HA 0.079 4.399 4.320 0.000 0.000 0.213 69 A C 0.087 177.497 177.584 -0.290 0.000 1.188 69 A CA 0.297 52.180 52.037 -0.257 0.000 0.863 69 A CB 0.207 18.967 19.000 -0.401 0.000 0.893 69 A HN 0.148 nan 8.150 nan 0.000 0.495 70 H N -0.079 119.028 119.070 0.062 0.000 2.887 70 H HA 0.234 4.790 4.556 0.000 0.000 0.300 70 H C -2.114 173.267 175.328 0.087 0.000 1.038 70 H CA -1.914 54.209 56.048 0.126 0.000 1.352 70 H CB 1.473 31.416 29.762 0.302 0.000 1.473 70 H HN 0.140 nan 8.280 nan 0.000 0.503 71 P HA -0.196 nan 4.420 nan 0.000 0.217 71 P C 1.256 178.516 177.300 -0.067 0.000 1.148 71 P CA 1.090 64.203 63.100 0.021 0.000 0.828 71 P CB 0.436 32.123 31.700 -0.020 0.000 0.783 72 E N -0.014 120.084 120.200 -0.170 0.000 2.396 72 E HA -0.166 4.184 4.350 0.000 0.000 0.200 72 E C 1.215 177.530 176.600 -0.475 0.000 1.023 72 E CA 0.903 57.075 56.400 -0.381 0.000 0.857 72 E CB -1.136 28.235 29.700 -0.549 0.000 0.775 72 E HN 0.341 nan 8.360 nan 0.000 0.525 73 F N 0.540 120.462 119.950 -0.047 0.000 2.727 73 F HA 0.280 4.807 4.527 0.000 0.000 0.302 73 F C 1.767 177.566 175.800 -0.002 0.000 1.097 73 F CA -0.094 57.873 58.000 -0.056 0.000 1.330 73 F CB 0.449 39.393 39.000 -0.092 0.000 1.084 73 F HN -0.169 nan 8.300 nan 0.000 0.578 74 R N -0.067 120.509 120.500 0.127 0.000 2.662 74 R HA 0.318 4.658 4.340 0.000 0.000 0.396 74 R C -0.173 176.191 176.300 0.107 0.000 1.096 74 R CA -0.128 56.096 56.100 0.207 0.000 1.081 74 R CB 0.401 30.804 30.300 0.173 0.000 1.382 74 R HN 0.231 nan 8.270 nan 0.000 0.580 75 M N 0.580 120.204 119.600 0.039 0.000 2.342 75 M HA 0.515 4.995 4.480 0.000 0.000 0.332 75 M C -0.217 176.186 176.300 0.171 0.000 1.166 75 M CA -0.280 54.993 55.300 -0.046 0.000 1.086 75 M CB 1.879 34.388 32.600 -0.152 0.000 1.541 75 M HN 0.108 nan 8.290 nan 0.000 0.462 76 A N 2.614 125.462 122.820 0.047 0.000 2.612 76 A HA 0.764 5.084 4.320 0.000 0.000 0.293 76 A C -1.334 176.265 177.584 0.026 0.000 1.075 76 A CA -0.889 51.227 52.037 0.132 0.000 0.680 76 A CB 1.598 20.581 19.000 -0.027 0.000 1.279 76 A HN 0.680 nan 8.150 nan 0.000 0.411 77 M N 1.614 121.181 119.600 -0.055 0.000 2.146 77 M HA 0.407 4.887 4.480 0.000 0.000 0.357 77 M C -0.126 176.111 176.300 -0.104 0.000 1.261 77 M CA 0.085 55.350 55.300 -0.060 0.000 1.106 77 M CB 0.356 32.910 32.600 -0.077 0.000 1.612 77 M HN 0.716 nan 8.290 nan 0.000 0.470 78 K N 3.126 123.434 120.400 -0.155 0.000 2.507 78 K HA 0.283 4.603 4.320 0.000 0.000 0.252 78 K C -0.897 175.631 176.600 -0.121 0.000 0.943 78 K CA -0.316 55.865 56.287 -0.177 0.000 0.808 78 K CB 1.046 33.306 32.500 -0.401 0.000 1.142 78 K HN 0.653 nan 8.250 nan 0.000 0.426 79 D N 4.108 124.474 120.400 -0.057 0.000 2.720 79 D HA -0.216 4.424 4.640 0.000 0.000 0.229 79 D C 0.722 177.013 176.300 -0.016 0.000 1.198 79 D CA 1.845 55.831 54.000 -0.023 0.000 0.639 79 D CB -1.229 39.565 40.800 -0.011 0.000 1.003 79 D HN 1.141 nan 8.370 nan 0.000 0.411 80 G N -0.411 108.383 108.800 -0.010 0.000 2.175 80 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 80 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 80 G C 0.043 174.952 174.900 0.016 0.000 0.979 80 G CA 0.795 45.901 45.100 0.010 0.000 0.663 80 G HN 0.534 nan 8.290 nan 0.000 0.533 81 E N -0.606 119.582 120.200 -0.020 0.000 2.227 81 E HA 0.554 4.904 4.350 0.000 0.000 0.268 81 E C -0.375 176.193 176.600 -0.052 0.000 0.907 81 E CA -1.280 55.104 56.400 -0.028 0.000 0.786 81 E CB 2.205 31.872 29.700 -0.056 0.000 1.191 81 E HN 0.147 nan 8.360 nan 0.000 0.411 82 L N 2.204 123.407 121.223 -0.034 0.000 2.410 82 L HA 0.155 4.495 4.340 0.000 0.000 0.273 82 L C -0.763 175.980 176.870 -0.212 0.000 1.144 82 L CA 0.120 54.905 54.840 -0.091 0.000 0.863 82 L CB 0.645 42.591 42.059 -0.188 0.000 1.140 82 L HN 0.295 nan 8.230 nan 0.000 0.463 83 V N 6.307 126.048 119.914 -0.288 0.000 3.007 83 V HA 0.510 4.630 4.120 0.000 0.000 0.311 83 V C -0.451 175.372 176.094 -0.452 0.000 1.120 83 V CA -0.633 61.429 62.300 -0.396 0.000 0.980 83 V CB 2.414 33.852 31.823 -0.642 0.000 1.033 83 V HN 0.601 nan 8.190 nan 0.000 0.429 84 I N 2.743 123.107 120.570 -0.344 0.000 2.406 84 I HA 0.383 4.553 4.170 0.000 0.000 0.290 84 I C -0.674 175.339 176.117 -0.174 0.000 0.999 84 I CA -0.170 60.963 61.300 -0.278 0.000 1.124 84 I CB 1.509 39.413 38.000 -0.159 0.000 1.289 84 I HN 0.587 nan 8.210 nan 0.000 0.441 85 W N 4.856 126.189 121.300 0.056 0.000 2.150 85 W HA 0.145 4.805 4.660 0.001 0.000 0.341 85 W C 1.164 177.711 176.519 0.048 0.000 1.276 85 W CA -0.443 56.951 57.345 0.082 0.000 1.238 85 W CB 0.241 29.735 29.460 0.057 0.000 1.128 85 W HN 0.482 nan 8.180 nan 0.000 0.581 86 D N 0.192 120.796 120.400 0.341 0.000 2.144 86 D HA -0.077 4.563 4.640 0.000 0.000 0.200 86 D C 0.771 177.159 176.300 0.147 0.000 0.978 86 D CA 1.473 55.583 54.000 0.183 0.000 0.833 86 D CB 0.097 40.990 40.800 0.154 0.000 0.961 86 D HN 0.245 nan 8.370 nan 0.000 0.470 87 S N -1.337 114.455 115.700 0.154 0.000 2.625 87 S HA 0.615 5.085 4.470 0.000 0.000 0.271 87 S C -0.862 173.658 174.600 -0.133 0.000 1.161 87 S CA -0.879 57.327 58.200 0.010 0.000 0.820 87 S CB 1.903 65.119 63.200 0.026 0.000 1.137 87 S HN -0.006 nan 8.310 nan 0.000 0.470 88 V N -0.816 118.915 119.914 -0.304 0.000 2.823 88 V HA 0.744 4.865 4.120 0.000 0.000 0.312 88 V C -1.154 174.614 176.094 -0.544 0.000 1.072 88 V CA -0.722 61.373 62.300 -0.343 0.000 0.937 88 V CB 1.607 33.443 31.823 0.022 0.000 1.013 88 V HN 1.057 nan 8.190 nan 0.000 0.430 89 H N 2.613 121.710 119.070 0.045 0.000 2.495 89 H HA 0.550 5.106 4.556 0.000 0.000 0.348 89 H C -2.734 172.504 175.328 -0.150 0.000 1.113 89 H CA -2.056 54.045 56.048 0.089 0.000 1.195 89 H CB 2.412 32.247 29.762 0.123 0.000 1.521 89 H HN 0.527 nan 8.280 nan 0.000 0.509 90 P HA -0.009 nan 4.420 nan 0.000 0.271 90 P C -0.141 177.094 177.300 -0.109 0.000 1.216 90 P CA -0.076 62.641 63.100 -0.638 0.000 0.771 90 P CB 0.659 32.295 31.700 -0.107 0.000 0.864 91 C N 6.757 125.891 119.300 -0.276 0.000 2.291 91 C HA 0.633 5.093 4.460 0.000 0.000 0.322 91 C C -0.572 174.467 174.990 0.083 0.000 1.205 91 C CA -0.511 58.475 59.018 -0.053 0.000 1.495 91 C CB -1.663 26.028 27.740 -0.083 0.000 2.127 91 C HN 0.600 nan 8.230 nan 0.000 0.452 92 Y N 2.707 123.139 120.300 0.220 0.000 2.587 92 Y HA 0.795 5.345 4.550 0.000 0.000 0.337 92 Y C 0.371 176.496 175.900 0.375 0.000 1.065 92 Y CA -1.024 57.243 58.100 0.280 0.000 1.126 92 Y CB 0.183 38.736 38.460 0.155 0.000 1.279 92 Y HN 0.570 nan 8.280 nan 0.000 0.489 93 T N -0.391 114.544 114.554 0.635 0.000 2.897 93 T HA 0.622 4.972 4.350 0.000 0.000 0.294 93 T C -0.632 174.422 174.700 0.591 0.000 1.004 93 T CA -0.624 61.787 62.100 0.517 0.000 1.106 93 T CB 1.140 70.205 68.868 0.327 0.000 0.949 93 T HN 0.617 nan 8.240 nan 0.000 0.520 94 V N 3.313 123.477 119.914 0.417 0.000 2.540 94 V HA 0.526 4.646 4.120 0.000 0.000 0.302 94 V C -0.813 175.361 176.094 0.133 0.000 1.035 94 V CA -1.013 61.453 62.300 0.276 0.000 0.873 94 V CB 1.560 33.498 31.823 0.190 0.000 0.992 94 V HN 0.925 nan 8.190 nan 0.000 0.428 95 F N 4.716 124.634 119.950 -0.053 0.000 2.404 95 F HA 0.563 5.090 4.527 0.000 0.000 0.339 95 F C 0.228 175.911 175.800 -0.195 0.000 1.105 95 F CA -0.407 57.559 58.000 -0.057 0.000 1.087 95 F CB 0.870 39.935 39.000 0.108 0.000 1.143 95 F HN 0.526 nan 8.300 nan 0.000 0.491 96 H N 5.292 123.986 119.070 -0.627 0.000 2.638 96 H HA 0.132 4.688 4.556 0.000 0.000 0.303 96 H C 0.734 175.576 175.328 -0.811 0.000 1.034 96 H CA -0.214 55.541 56.048 -0.488 0.000 1.225 96 H CB 1.385 31.004 29.762 -0.239 0.000 1.394 96 H HN 0.793 nan 8.280 nan 0.000 0.477 97 E N 3.275 123.234 120.200 -0.401 0.000 2.058 97 E HA -0.264 4.086 4.350 0.000 0.000 0.194 97 E C 2.017 178.577 176.600 -0.066 0.000 0.997 97 E CA 1.769 58.082 56.400 -0.146 0.000 0.801 97 E CB 0.244 29.985 29.700 0.069 0.000 0.746 97 E HN 0.728 nan 8.360 nan 0.000 0.450 98 Q N -0.210 119.561 119.800 -0.048 0.000 2.230 98 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 98 Q C 1.679 177.660 176.000 -0.031 0.000 0.963 98 Q CA 1.897 57.690 55.803 -0.018 0.000 0.866 98 Q CB -0.087 28.645 28.738 -0.010 0.000 0.931 98 Q HN 0.409 nan 8.270 nan 0.000 0.452 99 T N -3.603 110.913 114.554 -0.064 0.000 3.022 99 T HA 0.198 4.548 4.350 0.000 0.000 0.250 99 T C -0.059 174.615 174.700 -0.044 0.000 1.060 99 T CA 0.302 62.373 62.100 -0.049 0.000 1.013 99 T CB 0.057 68.889 68.868 -0.059 0.000 0.982 99 T HN 0.477 nan 8.240 nan 0.000 0.508 100 E N 1.728 121.847 120.200 -0.136 0.000 2.389 100 E HA -0.169 4.181 4.350 0.000 0.000 0.243 100 E C -0.108 176.543 176.600 0.085 0.000 1.154 100 E CA 0.630 57.013 56.400 -0.028 0.000 0.723 100 E CB -2.183 27.622 29.700 0.174 0.000 1.261 100 E HN 0.880 nan 8.360 nan 0.000 0.390 101 T N -2.184 112.352 114.554 -0.030 0.000 2.883 101 T HA 0.795 5.145 4.350 0.000 0.000 0.284 101 T C -0.218 174.626 174.700 0.240 0.000 1.041 101 T CA -0.897 61.305 62.100 0.170 0.000 1.007 101 T CB 1.667 70.574 68.868 0.065 0.000 1.220 101 T HN 0.281 nan 8.240 nan 0.000 0.552 102 F N -1.106 118.957 119.950 0.190 0.000 2.620 102 F HA 0.898 5.425 4.527 0.000 0.000 0.320 102 F C -0.868 175.049 175.800 0.194 0.000 1.069 102 F CA -0.992 57.099 58.000 0.152 0.000 0.953 102 F CB 1.629 40.797 39.000 0.281 0.000 1.322 102 F HN 0.644 nan 8.300 nan 0.000 0.479 103 S N 0.199 116.032 115.700 0.221 0.000 2.599 103 S HA 0.662 5.132 4.470 0.000 0.000 0.294 103 S C -1.285 173.454 174.600 0.232 0.000 1.094 103 S CA -0.881 57.405 58.200 0.144 0.000 0.931 103 S CB 1.812 65.168 63.200 0.260 0.000 1.093 103 S HN 0.665 nan 8.310 nan 0.000 0.488 104 S N 1.603 117.278 115.700 -0.041 0.000 2.498 104 S HA 0.589 5.059 4.470 0.000 0.000 0.324 104 S C -1.173 173.355 174.600 -0.120 0.000 1.071 104 S CA -0.451 57.701 58.200 -0.080 0.000 1.113 104 S CB 0.438 63.397 63.200 -0.403 0.000 0.976 104 S HN 0.454 nan 8.310 nan 0.000 0.462 105 L N 5.409 126.513 121.223 -0.198 0.000 2.346 105 L HA 0.732 5.072 4.340 0.000 0.000 0.274 105 L C -0.777 175.791 176.870 -0.503 0.000 1.007 105 L CA -0.491 54.138 54.840 -0.352 0.000 0.818 105 L CB 0.989 42.825 42.059 -0.372 0.000 1.284 105 L HN 0.752 nan 8.230 nan 0.000 0.424 106 W N 2.781 123.908 121.300 -0.289 0.000 2.647 106 W HA 0.827 5.488 4.660 0.000 0.000 0.353 106 W C -1.283 175.234 176.519 -0.003 0.000 1.080 106 W CA -0.950 56.295 57.345 -0.168 0.000 1.208 106 W CB 1.401 30.825 29.460 -0.061 0.000 1.396 106 W HN 0.468 nan 8.180 nan 0.000 0.573 107 S N 0.821 116.844 115.700 0.539 0.000 2.540 107 S HA 0.136 4.606 4.470 0.000 0.000 0.275 107 S C -0.916 174.094 174.600 0.683 0.000 1.123 107 S CA -0.683 57.773 58.200 0.426 0.000 0.907 107 S CB 2.171 65.626 63.200 0.425 0.000 1.081 107 S HN 0.499 nan 8.310 nan 0.000 0.476 108 E N 2.067 122.576 120.200 0.514 0.000 2.376 108 E HA 0.042 4.392 4.350 0.000 0.000 0.266 108 E C -1.053 176.027 176.600 0.800 0.000 1.009 108 E CA -0.202 56.508 56.400 0.517 0.000 0.902 108 E CB 0.384 30.255 29.700 0.285 0.000 0.972 108 E HN 0.598 nan 8.360 nan 0.000 0.439 109 Y N 4.293 125.098 120.300 0.842 0.000 2.511 109 Y HA 0.092 4.642 4.550 0.000 0.000 0.332 109 Y C -0.946 175.281 175.900 0.545 0.000 1.177 109 Y CA 0.300 58.765 58.100 0.607 0.000 1.422 109 Y CB 0.406 39.051 38.460 0.309 0.000 1.271 109 Y HN 0.600 nan 8.280 nan 0.000 0.550 110 H N 3.745 122.642 119.070 -0.289 0.000 2.806 110 H HA 0.221 4.778 4.556 0.000 0.000 0.367 110 H C 0.492 175.395 175.328 -0.708 0.000 1.136 110 H CA -0.697 55.090 56.048 -0.436 0.000 1.178 110 H CB 1.384 31.144 29.762 -0.003 0.000 1.718 110 H HN 0.712 nan 8.280 nan 0.000 0.540 111 D N 0.916 121.017 120.400 -0.499 0.000 2.203 111 D HA -0.174 4.466 4.640 0.000 0.000 0.199 111 D C -0.049 176.451 176.300 0.333 0.000 0.997 111 D CA 1.543 55.519 54.000 -0.040 0.000 0.863 111 D CB 0.188 40.980 40.800 -0.013 0.000 0.928 111 D HN 0.483 nan 8.370 nan 0.000 0.458 112 D N -1.227 119.457 120.400 0.472 0.000 2.344 112 D HA -0.013 4.627 4.640 0.000 0.000 0.239 112 D C 0.604 176.961 176.300 0.094 0.000 1.064 112 D CA -0.651 53.499 54.000 0.249 0.000 0.829 112 D CB 0.487 41.368 40.800 0.136 0.000 1.129 112 D HN -0.071 nan 8.370 nan 0.000 0.506 113 F N 5.013 124.884 119.950 -0.131 0.000 2.161 113 F HA -0.111 4.416 4.527 0.000 0.000 0.300 113 F C 2.148 177.861 175.800 -0.145 0.000 1.089 113 F CA 1.593 59.341 58.000 -0.421 0.000 1.282 113 F CB 0.082 38.973 39.000 -0.183 0.000 1.010 113 F HN 0.434 nan 8.300 nan 0.000 0.485 114 R N 0.156 120.515 120.500 -0.236 0.000 2.081 114 R HA -0.176 4.164 4.340 0.000 0.000 0.235 114 R C 2.275 178.393 176.300 -0.304 0.000 1.131 114 R CA 1.828 57.743 56.100 -0.308 0.000 0.960 114 R CB -0.355 29.876 30.300 -0.116 0.000 0.856 114 R HN 0.302 nan 8.270 nan 0.000 0.436 115 Q N -0.291 119.339 119.800 -0.284 0.000 2.084 115 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 115 Q C 1.989 177.876 176.000 -0.188 0.000 0.978 115 Q CA 1.494 57.103 55.803 -0.323 0.000 0.844 115 Q CB -0.526 27.745 28.738 -0.778 0.000 0.898 115 Q HN 0.373 nan 8.270 nan 0.000 0.426 116 F N 1.429 121.217 119.950 -0.270 0.000 2.120 116 F HA -0.205 4.322 4.527 0.000 0.000 0.300 116 F C 2.064 177.782 175.800 -0.136 0.000 1.095 116 F CA 1.023 58.945 58.000 -0.129 0.000 1.249 116 F CB -0.240 38.712 39.000 -0.080 0.000 0.995 116 F HN 0.038 nan 8.300 nan 0.000 0.480 117 L N -0.335 120.598 121.223 -0.484 0.000 2.093 117 L HA -0.262 4.078 4.340 0.000 0.000 0.208 117 L C 2.627 179.363 176.870 -0.224 0.000 1.085 117 L CA 1.939 56.499 54.840 -0.466 0.000 0.755 117 L CB -0.874 40.752 42.059 -0.721 0.000 0.904 117 L HN 0.354 nan 8.230 nan 0.000 0.435 118 H N -0.216 118.689 119.070 -0.276 0.000 2.395 118 H HA -0.140 4.416 4.556 0.000 0.000 0.299 118 H C 2.294 177.520 175.328 -0.171 0.000 1.070 118 H CA 1.671 57.612 56.048 -0.178 0.000 1.356 118 H CB 0.306 29.975 29.762 -0.154 0.000 1.401 118 H HN 0.346 nan 8.280 nan 0.000 0.524 119 I N 0.035 120.427 120.570 -0.296 0.000 2.193 119 I HA -0.285 3.885 4.170 0.000 0.000 0.240 119 I C 2.453 178.374 176.117 -0.326 0.000 1.084 119 I CA 1.109 62.230 61.300 -0.299 0.000 1.365 119 I CB -0.545 37.350 38.000 -0.175 0.000 1.064 119 I HN 0.218 nan 8.210 nan 0.000 0.410 120 Y N 1.710 121.659 120.300 -0.585 0.000 2.062 120 Y HA -0.424 4.126 4.550 0.000 0.000 0.273 120 Y C 2.724 178.477 175.900 -0.245 0.000 1.206 120 Y CA 2.358 60.169 58.100 -0.482 0.000 1.125 120 Y CB -0.451 37.559 38.460 -0.750 0.000 0.951 120 Y HN 0.095 nan 8.280 nan 0.000 0.501 121 S N -0.004 115.566 115.700 -0.217 0.000 2.383 121 S HA -0.193 4.277 4.470 0.000 0.000 0.227 121 S C 1.768 176.224 174.600 -0.241 0.000 1.026 121 S CA 1.208 59.291 58.200 -0.194 0.000 0.981 121 S CB -0.255 62.919 63.200 -0.044 0.000 0.818 121 S HN 0.524 nan 8.310 nan 0.000 0.472 122 Q N 1.197 120.816 119.800 -0.302 0.000 2.123 122 Q HA -0.047 4.293 4.340 0.000 0.000 0.199 122 Q C 1.554 177.443 176.000 -0.185 0.000 0.966 122 Q CA 0.937 56.584 55.803 -0.259 0.000 0.845 122 Q CB -0.563 27.974 28.738 -0.335 0.000 0.907 122 Q HN 0.459 nan 8.270 nan 0.000 0.439 123 D N 0.060 120.344 120.400 -0.193 0.000 2.104 123 D HA -0.120 4.520 4.640 0.000 0.000 0.194 123 D C 2.014 178.293 176.300 -0.036 0.000 0.994 123 D CA 1.025 54.979 54.000 -0.077 0.000 0.830 123 D CB 0.056 40.769 40.800 -0.145 0.000 0.959 123 D HN 0.046 nan 8.370 nan 0.000 0.452 124 V N 1.156 120.960 119.914 -0.183 0.000 2.515 124 V HA -0.161 3.959 4.120 0.000 0.000 0.250 124 V C 2.446 178.512 176.094 -0.047 0.000 1.058 124 V CA 1.587 63.826 62.300 -0.102 0.000 1.064 124 V CB -0.642 31.049 31.823 -0.221 0.000 0.675 124 V HN 0.161 nan 8.190 nan 0.000 0.461 125 A N -0.856 121.910 122.820 -0.091 0.000 1.897 125 A HA -0.198 4.122 4.320 0.000 0.000 0.215 125 A C 2.350 179.864 177.584 -0.117 0.000 1.181 125 A CA 1.976 53.965 52.037 -0.080 0.000 0.620 125 A CB -0.999 17.948 19.000 -0.088 0.000 0.821 125 A HN 0.576 nan 8.150 nan 0.000 0.443 126 C N -2.350 116.839 119.300 -0.184 0.000 2.453 126 C HA -0.048 4.413 4.460 0.000 0.000 0.277 126 C C 2.324 177.027 174.990 -0.479 0.000 1.262 126 C CA 0.878 59.659 59.018 -0.394 0.000 1.718 126 C CB -1.472 25.908 27.740 -0.600 0.000 2.031 126 C HN 0.702 nan 8.230 nan 0.000 0.480 127 Y N 0.298 120.555 120.300 -0.072 0.000 2.458 127 Y HA 0.242 4.792 4.550 0.000 0.000 0.254 127 Y C 2.427 178.335 175.900 0.013 0.000 1.120 127 Y CA 0.616 58.690 58.100 -0.044 0.000 1.282 127 Y CB -0.713 37.700 38.460 -0.077 0.000 1.109 127 Y HN 0.290 nan 8.280 nan 0.000 0.526 128 G N -0.126 108.761 108.800 0.145 0.000 2.679 128 G HA2 -0.110 3.850 3.960 0.000 0.000 0.212 128 G HA3 -0.110 3.850 3.960 0.000 0.000 0.212 128 G C 1.263 176.291 174.900 0.213 0.000 1.137 128 G CA 0.546 45.758 45.100 0.186 0.000 0.787 128 G HN 0.205 nan 8.290 nan 0.000 0.534 129 E N 0.349 120.612 120.200 0.105 0.000 2.476 129 E HA 0.034 4.384 4.350 0.000 0.000 0.196 129 E C 0.158 176.726 176.600 -0.053 0.000 1.029 129 E CA -0.328 56.094 56.400 0.036 0.000 0.896 129 E CB 0.235 29.936 29.700 0.002 0.000 1.012 129 E HN 0.280 nan 8.360 nan 0.000 0.475 130 N N 1.529 120.235 118.700 0.011 0.000 2.408 130 N HA 0.069 4.809 4.740 0.000 0.000 0.257 130 N C 0.284 175.732 175.510 -0.104 0.000 1.064 130 N CA -0.052 52.998 53.050 0.001 0.000 0.952 130 N CB 0.740 39.310 38.487 0.139 0.000 1.093 130 N HN 0.026 nan 8.380 nan 0.000 0.490 131 L N 2.163 123.269 121.223 -0.197 0.000 2.688 131 L HA 0.323 4.663 4.340 0.000 0.000 0.234 131 L C 1.077 177.896 176.870 -0.085 0.000 1.192 131 L CA -0.414 54.239 54.840 -0.310 0.000 0.984 131 L CB -0.391 41.484 42.059 -0.305 0.000 1.232 131 L HN 0.429 nan 8.230 nan 0.000 0.465 132 A N -0.785 122.039 122.820 0.007 0.000 2.366 132 A HA 0.023 4.343 4.320 0.000 0.000 0.249 132 A C 0.822 178.468 177.584 0.105 0.000 1.084 132 A CA -0.180 51.900 52.037 0.071 0.000 0.794 132 A CB 0.195 19.260 19.000 0.109 0.000 1.034 132 A HN 0.271 nan 8.150 nan 0.000 0.491 133 Y N 0.840 121.105 120.300 -0.057 0.000 2.128 133 Y HA -0.117 4.433 4.550 0.000 0.000 0.284 133 Y C 0.122 175.870 175.900 -0.253 0.000 1.154 133 Y CA 1.482 59.463 58.100 -0.198 0.000 1.149 133 Y CB -0.250 38.135 38.460 -0.126 0.000 0.976 133 Y HN 0.464 nan 8.280 nan 0.000 0.505 134 F N 0.380 120.349 119.950 0.032 0.000 2.550 134 F HA 0.333 4.861 4.527 0.000 0.000 0.348 134 F C -1.822 173.989 175.800 0.018 0.000 1.219 134 F CA -2.039 55.959 58.000 -0.003 0.000 1.203 134 F CB 1.034 40.059 39.000 0.042 0.000 1.436 134 F HN -0.136 nan 8.300 nan 0.000 0.541 135 P HA -0.154 nan 4.420 nan 0.000 0.219 135 P C 0.894 178.096 177.300 -0.163 0.000 1.146 135 P CA 1.476 64.584 63.100 0.013 0.000 0.808 135 P CB 0.233 31.939 31.700 0.010 0.000 0.779 136 K N -1.327 118.904 120.400 -0.281 0.000 2.373 136 K HA 0.337 4.657 4.320 0.000 0.000 0.202 136 K C 0.811 177.436 176.600 0.042 0.000 1.025 136 K CA 0.195 56.234 56.287 -0.413 0.000 1.115 136 K CB 0.317 32.282 32.500 -0.891 0.000 0.858 136 K HN 0.117 nan 8.250 nan 0.000 0.525 137 G N 1.637 110.542 108.800 0.174 0.000 2.782 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.228 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.228 137 G C -0.414 174.677 174.900 0.318 0.000 1.372 137 G CA -0.452 44.757 45.100 0.182 0.000 0.862 137 G HN 0.268 nan 8.290 nan 0.000 0.547 138 F N -0.820 119.055 119.950 -0.125 0.000 2.492 138 F HA 0.861 5.388 4.527 0.000 0.000 0.327 138 F C 0.726 176.343 175.800 -0.305 0.000 1.079 138 F CA -1.244 56.585 58.000 -0.285 0.000 0.967 138 F CB 1.254 39.856 39.000 -0.664 0.000 1.169 138 F HN 0.741 nan 8.300 nan 0.000 0.472 139 I N -1.277 119.080 120.570 -0.355 0.000 3.133 139 I HA 0.539 4.710 4.170 0.000 0.000 0.311 139 I C 0.218 176.145 176.117 -0.316 0.000 1.072 139 I CA -0.969 60.039 61.300 -0.487 0.000 1.015 139 I CB 2.107 39.592 38.000 -0.859 0.000 1.233 139 I HN 0.736 nan 8.210 nan 0.000 0.473 140 E N 0.976 120.943 120.200 -0.390 0.000 2.299 140 E HA -0.062 4.288 4.350 0.000 0.000 0.193 140 E C -0.180 176.028 176.600 -0.654 0.000 0.998 140 E CA 0.554 56.733 56.400 -0.368 0.000 0.851 140 E CB -0.087 29.352 29.700 -0.435 0.000 0.795 140 E HN 0.684 nan 8.360 nan 0.000 0.492 141 N N 1.057 119.229 118.700 -0.880 0.000 3.040 141 N HA 0.170 4.910 4.740 0.000 0.000 0.305 141 N C -0.681 174.583 175.510 -0.409 0.000 1.611 141 N CA 0.024 52.475 53.050 -1.000 0.000 1.049 141 N CB 0.268 37.939 38.487 -1.360 0.000 1.342 141 N HN -0.023 nan 8.380 nan 0.000 0.497 142 M N 0.871 120.291 119.600 -0.300 0.000 2.578 142 M HA 0.552 5.033 4.480 0.000 0.000 0.321 142 M C -0.829 175.311 176.300 -0.265 0.000 1.182 142 M CA -1.146 53.964 55.300 -0.317 0.000 0.965 142 M CB 1.852 34.168 32.600 -0.473 0.000 1.694 142 M HN 0.293 nan 8.290 nan 0.000 0.461 143 F N -0.597 119.152 119.950 -0.333 0.000 2.618 143 F HA 0.860 5.387 4.527 0.000 0.000 0.332 143 F C -1.740 173.850 175.800 -0.350 0.000 1.061 143 F CA -1.270 56.558 58.000 -0.287 0.000 0.974 143 F CB 0.941 39.925 39.000 -0.026 0.000 1.310 143 F HN 0.294 nan 8.300 nan 0.000 0.491 144 F N 1.038 121.166 119.950 0.297 0.000 2.469 144 F HA 0.716 5.243 4.527 0.000 0.000 0.332 144 F C -0.600 175.420 175.800 0.367 0.000 1.103 144 F CA -1.185 56.956 58.000 0.236 0.000 0.979 144 F CB 2.146 41.324 39.000 0.297 0.000 1.137 144 F HN 0.332 nan 8.300 nan 0.000 0.463 145 V N 1.758 121.937 119.914 0.442 0.000 2.656 145 V HA 0.651 4.771 4.120 0.000 0.000 0.307 145 V C -0.677 175.680 176.094 0.438 0.000 1.051 145 V CA -0.831 61.749 62.300 0.466 0.000 0.893 145 V CB 1.939 33.989 31.823 0.378 0.000 0.999 145 V HN 0.824 nan 8.190 nan 0.000 0.426 146 S N 2.819 118.728 115.700 0.348 0.000 2.536 146 S HA 0.907 5.377 4.470 0.000 0.000 0.298 146 S C -0.406 174.313 174.600 0.198 0.000 1.083 146 S CA -0.457 57.899 58.200 0.259 0.000 0.995 146 S CB 2.108 65.356 63.200 0.079 0.000 1.058 146 S HN 1.388 nan 8.310 nan 0.000 0.488 147 A N 1.873 124.752 122.820 0.098 0.000 2.260 147 A HA 0.514 4.834 4.320 0.000 0.000 0.308 147 A C 0.022 177.486 177.584 -0.201 0.000 1.254 147 A CA -0.761 51.200 52.037 -0.128 0.000 0.874 147 A CB -0.288 18.436 19.000 -0.461 0.000 1.153 147 A HN 0.952 nan 8.150 nan 0.000 0.527 148 N N 4.540 123.141 118.700 -0.165 0.000 2.976 148 N HA 0.255 4.995 4.740 0.000 0.000 0.255 148 N C -1.993 173.297 175.510 -0.366 0.000 1.312 148 N CA -1.824 51.156 53.050 -0.116 0.000 0.897 148 N CB 1.235 39.812 38.487 0.150 0.000 1.184 148 N HN 0.381 nan 8.380 nan 0.000 0.497 149 P HA -0.020 nan 4.420 nan 0.000 0.245 149 P C 0.496 177.316 177.300 -0.800 0.000 1.212 149 P CA 0.339 62.906 63.100 -0.887 0.000 0.774 149 P CB -0.003 31.067 31.700 -1.049 0.000 0.999 150 W N 0.022 121.237 121.300 -0.141 0.000 2.863 150 W HA 0.207 4.867 4.660 0.000 0.000 0.258 150 W C 0.068 176.547 176.519 -0.068 0.000 1.298 150 W CA 0.145 57.424 57.345 -0.110 0.000 1.451 150 W CB 0.290 29.688 29.460 -0.102 0.000 1.107 150 W HN -0.268 nan 8.180 nan 0.000 0.641 151 V N 0.705 120.710 119.914 0.152 0.000 2.612 151 V HA 0.156 4.276 4.120 0.000 0.000 0.301 151 V C 0.030 176.163 176.094 0.064 0.000 1.059 151 V CA -0.704 61.693 62.300 0.162 0.000 0.886 151 V CB 1.730 33.747 31.823 0.324 0.000 1.007 151 V HN -0.213 nan 8.190 nan 0.000 0.426 152 S N 5.650 121.329 115.700 -0.034 0.000 3.869 152 S HA 0.378 4.848 4.470 0.000 0.000 0.241 152 S C -0.124 174.404 174.600 -0.121 0.000 1.363 152 S CA -0.390 57.715 58.200 -0.158 0.000 0.894 152 S CB -0.855 62.186 63.200 -0.265 0.000 1.519 152 S HN 0.581 nan 8.310 nan 0.000 0.470 153 F N -0.289 119.687 119.950 0.042 0.000 2.418 153 F HA 0.465 4.992 4.527 0.000 0.000 0.341 153 F C 1.439 177.277 175.800 0.065 0.000 1.120 153 F CA -0.851 57.186 58.000 0.061 0.000 1.232 153 F CB 0.241 39.325 39.000 0.140 0.000 1.175 153 F HN 0.142 nan 8.300 nan 0.000 0.569 154 T N 0.155 114.872 114.554 0.272 0.000 3.065 154 T HA 0.131 4.481 4.350 0.000 0.000 0.252 154 T C 0.106 174.977 174.700 0.285 0.000 1.099 154 T CA 0.627 62.852 62.100 0.208 0.000 1.063 154 T CB -0.296 68.632 68.868 0.099 0.000 0.948 154 T HN 0.656 nan 8.240 nan 0.000 0.506 155 S N 0.095 116.006 115.700 0.353 0.000 2.548 155 S HA 0.650 5.120 4.470 0.000 0.000 0.276 155 S C -1.936 172.695 174.600 0.052 0.000 1.129 155 S CA -0.750 57.585 58.200 0.224 0.000 0.931 155 S CB 1.024 64.274 63.200 0.083 0.000 1.068 155 S HN 0.311 nan 8.310 nan 0.000 0.480 156 F N 4.044 123.845 119.950 -0.248 0.000 2.562 156 F HA 0.572 5.099 4.527 0.000 0.000 0.319 156 F C -1.196 174.488 175.800 -0.194 0.000 1.154 156 F CA -0.471 57.246 58.000 -0.472 0.000 0.931 156 F CB 1.356 39.673 39.000 -1.139 0.000 1.198 156 F HN 0.513 nan 8.300 nan 0.000 0.444 157 D N 6.084 126.135 120.400 -0.581 0.000 2.629 157 D HA 0.298 4.938 4.640 0.000 0.000 0.250 157 D C -1.832 174.247 176.300 -0.369 0.000 1.126 157 D CA -0.376 53.471 54.000 -0.256 0.000 0.852 157 D CB 2.232 42.942 40.800 -0.150 0.000 1.335 157 D HN 0.567 nan 8.370 nan 0.000 0.518 158 L N 4.037 125.202 121.223 -0.097 0.000 2.275 158 L HA 0.481 4.821 4.340 0.000 0.000 0.288 158 L C -0.750 176.112 176.870 -0.013 0.000 1.046 158 L CA -0.380 54.452 54.840 -0.013 0.000 0.805 158 L CB 0.995 43.149 42.059 0.159 0.000 1.193 158 L HN 0.320 nan 8.230 nan 0.000 0.426 159 N N 4.303 122.980 118.700 -0.038 0.000 2.898 159 N HA 0.279 5.019 4.740 0.000 0.000 0.245 159 N C -1.013 174.485 175.510 -0.020 0.000 1.185 159 N CA -0.536 52.500 53.050 -0.023 0.000 0.879 159 N CB 0.591 39.053 38.487 -0.043 0.000 1.157 159 N HN 0.427 nan 8.380 nan 0.000 0.503 160 V N 1.080 120.990 119.914 -0.006 0.000 2.715 160 V HA 0.474 4.594 4.120 0.000 0.000 0.299 160 V C 1.447 177.513 176.094 -0.047 0.000 1.054 160 V CA 0.077 62.340 62.300 -0.062 0.000 1.077 160 V CB 0.651 32.381 31.823 -0.155 0.000 0.972 160 V HN 0.484 nan 8.190 nan 0.000 0.484 161 A N 3.264 126.049 122.820 -0.058 0.000 2.015 161 A HA -0.000 4.320 4.320 0.000 0.000 0.219 161 A C 1.251 178.819 177.584 -0.026 0.000 1.163 161 A CA 1.563 53.578 52.037 -0.036 0.000 0.646 161 A CB -0.530 18.449 19.000 -0.034 0.000 0.806 161 A HN 0.974 nan 8.150 nan 0.000 0.448 162 N N -0.204 118.468 118.700 -0.046 0.000 2.576 162 N HA 0.300 5.040 4.740 0.000 0.000 0.269 162 N C 0.268 175.778 175.510 -0.000 0.000 1.058 162 N CA -0.363 52.677 53.050 -0.017 0.000 0.860 162 N CB 1.111 39.582 38.487 -0.028 0.000 1.249 162 N HN 0.378 nan 8.380 nan 0.000 0.525 163 M N -0.526 119.126 119.600 0.087 0.000 2.561 163 M HA 0.307 4.787 4.480 0.000 0.000 0.238 163 M C -0.661 175.833 176.300 0.324 0.000 1.131 163 M CA -0.055 55.390 55.300 0.242 0.000 1.046 163 M CB -0.132 32.614 32.600 0.243 0.000 1.532 163 M HN -0.040 nan 8.290 nan 0.000 0.497 164 D N 4.096 124.599 120.400 0.171 0.000 2.662 164 D HA -0.064 4.577 4.640 0.000 0.000 0.233 164 D C 0.409 176.696 176.300 -0.022 0.000 1.129 164 D CA 0.936 54.989 54.000 0.089 0.000 0.851 164 D CB 0.020 40.839 40.800 0.031 0.000 1.152 164 D HN 0.396 nan 8.370 nan 0.000 0.507 165 N N 1.024 119.561 118.700 -0.272 0.000 2.650 165 N HA -0.296 4.444 4.740 0.000 0.000 0.249 165 N C -0.114 175.036 175.510 -0.600 0.000 1.155 165 N CA 0.475 53.003 53.050 -0.870 0.000 0.747 165 N CB -1.529 36.632 38.487 -0.544 0.000 1.132 165 N HN 0.396 nan 8.380 nan 0.000 0.564 166 F N 1.230 121.052 119.950 -0.213 0.000 2.567 166 F HA 0.276 4.803 4.527 0.000 0.000 0.352 166 F C 0.350 176.351 175.800 0.335 0.000 1.229 166 F CA -1.024 57.026 58.000 0.084 0.000 1.228 166 F CB -0.461 38.651 39.000 0.186 0.000 1.568 166 F HN -0.125 nan 8.300 nan 0.000 0.634 167 F N 2.845 122.726 119.950 -0.115 0.000 2.749 167 F HA 0.389 4.916 4.527 -0.000 0.000 0.300 167 F C 1.366 177.080 175.800 -0.143 0.000 1.103 167 F CA -0.378 57.541 58.000 -0.135 0.000 1.342 167 F CB -1.047 37.933 39.000 -0.032 0.000 1.098 167 F HN 0.368 nan 8.300 nan 0.000 0.586 168 A N 2.166 124.972 122.820 -0.024 0.000 2.404 168 A HA 0.461 4.781 4.320 0.000 0.000 0.273 168 A C -2.234 175.348 177.584 -0.004 0.000 1.144 168 A CA -1.232 50.860 52.037 0.092 0.000 0.806 168 A CB -0.491 18.682 19.000 0.289 0.000 1.080 168 A HN -0.098 nan 8.150 nan 0.000 0.509 169 P HA 0.226 nan 4.420 nan 0.000 0.267 169 P C -0.750 176.649 177.300 0.164 0.000 1.200 169 P CA 0.004 63.114 63.100 0.017 0.000 0.772 169 P CB 0.664 32.320 31.700 -0.073 0.000 0.855 170 V N 3.874 123.818 119.914 0.050 0.000 2.376 170 V HA 0.348 4.468 4.120 0.000 0.000 0.287 170 V C -0.390 175.756 176.094 0.086 0.000 1.015 170 V CA -0.290 62.157 62.300 0.245 0.000 0.834 170 V CB 0.474 32.473 31.823 0.294 0.000 1.001 170 V HN 0.380 nan 8.190 nan 0.000 0.428 171 F N 2.333 122.458 119.950 0.291 0.000 2.421 171 F HA 0.599 5.126 4.527 0.000 0.000 0.337 171 F C 0.806 176.715 175.800 0.182 0.000 1.105 171 F CA -0.163 57.971 58.000 0.223 0.000 1.049 171 F CB 2.039 41.193 39.000 0.256 0.000 1.139 171 F HN 0.340 nan 8.300 nan 0.000 0.479 172 T N 4.948 119.672 114.554 0.283 0.000 2.812 172 T HA 0.506 4.856 4.350 0.000 0.000 0.282 172 T C -0.284 174.563 174.700 0.245 0.000 0.990 172 T CA -0.656 61.492 62.100 0.079 0.000 0.960 172 T CB 1.135 69.729 68.868 -0.458 0.000 0.948 172 T HN 0.382 nan 8.240 nan 0.000 0.438 173 M N 2.390 122.108 119.600 0.198 0.000 2.300 173 M HA 0.593 5.074 4.480 0.000 0.000 0.348 173 M C 0.734 177.071 176.300 0.061 0.000 1.151 173 M CA -0.503 54.865 55.300 0.113 0.000 1.046 173 M CB 1.605 34.240 32.600 0.058 0.000 1.647 173 M HN 0.772 nan 8.290 nan 0.000 0.451 174 G N 1.217 109.930 108.800 -0.146 0.000 2.667 174 G HA2 0.489 4.449 3.960 0.000 0.000 0.310 174 G HA3 0.489 4.449 3.960 0.000 0.000 0.310 174 G C -1.312 173.415 174.900 -0.288 0.000 1.259 174 G CA -0.775 44.143 45.100 -0.304 0.000 1.019 174 G HN 0.678 nan 8.290 nan 0.000 0.496 175 K N 0.330 120.569 120.400 -0.269 0.000 2.378 175 K HA 0.188 4.508 4.320 0.000 0.000 0.288 175 K C -0.173 176.310 176.600 -0.196 0.000 1.057 175 K CA -0.503 55.593 56.287 -0.319 0.000 0.971 175 K CB -0.019 32.323 32.500 -0.263 0.000 0.975 175 K HN 0.486 nan 8.250 nan 0.000 0.475 176 Y N 3.397 123.581 120.300 -0.194 0.000 2.426 176 Y HA 0.238 4.788 4.550 0.000 0.000 0.344 176 Y C -0.586 175.291 175.900 -0.038 0.000 1.256 176 Y CA -0.656 57.342 58.100 -0.170 0.000 1.451 176 Y CB -0.014 38.282 38.460 -0.272 0.000 1.342 176 Y HN 0.504 nan 8.280 nan 0.000 0.600 177 Y N -1.958 118.421 120.300 0.131 0.000 2.625 177 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 177 Y C -0.784 175.159 175.900 0.072 0.000 1.123 177 Y CA -1.684 56.454 58.100 0.064 0.000 1.046 177 Y CB 0.771 39.224 38.460 -0.011 0.000 1.299 177 Y HN 0.663 nan 8.280 nan 0.000 0.464 178 T N 2.838 117.473 114.554 0.135 0.000 2.856 178 T HA 0.275 4.625 4.350 0.000 0.000 0.292 178 T C -0.934 173.836 174.700 0.115 0.000 0.980 178 T CA -0.370 61.763 62.100 0.055 0.000 1.091 178 T CB 0.578 69.489 68.868 0.073 0.000 0.936 178 T HN 0.604 nan 8.240 nan 0.000 0.503 179 Q N 2.290 122.109 119.800 0.032 0.000 2.374 179 Q HA 0.438 4.779 4.340 0.000 0.000 0.250 179 Q C 0.600 176.620 176.000 0.034 0.000 0.918 179 Q CA -0.057 55.795 55.803 0.081 0.000 0.778 179 Q CB 0.942 29.754 28.738 0.124 0.000 1.328 179 Q HN 0.962 nan 8.270 nan 0.000 0.445 180 G N 4.325 113.148 108.800 0.038 0.000 2.665 180 G HA2 -0.356 3.604 3.960 0.000 0.000 0.326 180 G HA3 -0.356 3.604 3.960 0.000 0.000 0.326 180 G C 0.256 175.163 174.900 0.011 0.000 1.231 180 G CA 0.727 45.841 45.100 0.023 0.000 0.992 180 G HN 0.735 nan 8.290 nan 0.000 0.549 181 D N 1.951 122.353 120.400 0.004 0.000 2.340 181 D HA 0.190 4.830 4.640 0.000 0.000 0.217 181 D C 0.899 177.189 176.300 -0.017 0.000 1.081 181 D CA 0.466 54.463 54.000 -0.004 0.000 0.842 181 D CB 0.254 41.054 40.800 -0.001 0.000 0.934 181 D HN 0.427 nan 8.370 nan 0.000 0.511 182 K N 0.308 120.691 120.400 -0.028 0.000 2.110 182 K HA 0.492 4.812 4.320 0.000 0.000 0.263 182 K C -0.416 176.124 176.600 -0.101 0.000 0.975 182 K CA -0.670 55.582 56.287 -0.057 0.000 0.895 182 K CB 2.808 35.273 32.500 -0.058 0.000 1.060 182 K HN -0.282 nan 8.250 nan 0.000 0.448 183 V N 4.424 124.259 119.914 -0.132 0.000 2.370 183 V HA 0.358 4.478 4.120 0.000 0.000 0.283 183 V C -0.391 175.546 176.094 -0.260 0.000 1.023 183 V CA -0.797 61.382 62.300 -0.202 0.000 0.857 183 V CB 0.802 32.496 31.823 -0.214 0.000 0.985 183 V HN 0.558 nan 8.190 nan 0.000 0.443 184 L N 5.330 126.268 121.223 -0.475 0.000 2.346 184 L HA 0.697 5.037 4.340 0.000 0.000 0.274 184 L C -0.389 176.204 176.870 -0.462 0.000 1.007 184 L CA -0.489 54.053 54.840 -0.497 0.000 0.818 184 L CB 2.037 43.701 42.059 -0.659 0.000 1.284 184 L HN 0.621 nan 8.230 nan 0.000 0.424 185 M N 4.294 123.782 119.600 -0.188 0.000 2.253 185 M HA 0.520 5.001 4.480 0.000 0.000 0.314 185 M C -2.616 173.627 176.300 -0.094 0.000 1.019 185 M CA -1.610 53.640 55.300 -0.084 0.000 0.932 185 M CB 2.553 35.134 32.600 -0.031 0.000 1.606 185 M HN 0.145 nan 8.290 nan 0.000 0.430 186 P HA 0.103 nan 4.420 nan 0.000 0.264 186 P C -1.555 175.642 177.300 -0.171 0.000 1.183 186 P CA 0.178 63.057 63.100 -0.368 0.000 0.763 186 P CB 0.416 31.361 31.700 -1.260 0.000 0.807 187 L N 3.077 124.353 121.223 0.089 0.000 2.441 187 L HA 0.700 5.040 4.340 0.000 0.000 0.270 187 L C -1.011 176.079 176.870 0.366 0.000 0.973 187 L CA -0.380 54.603 54.840 0.239 0.000 0.842 187 L CB 1.416 43.601 42.059 0.210 0.000 1.239 187 L HN 0.342 nan 8.230 nan 0.000 0.406 188 A N 4.650 127.729 122.820 0.431 0.000 2.337 188 A HA 0.864 5.184 4.320 0.000 0.000 0.331 188 A C -1.257 176.458 177.584 0.217 0.000 1.137 188 A CA -0.528 51.706 52.037 0.329 0.000 0.807 188 A CB 1.455 20.653 19.000 0.329 0.000 1.250 188 A HN 0.730 nan 8.150 nan 0.000 0.468 189 I N 0.388 121.000 120.570 0.070 0.000 2.512 189 I HA 0.304 4.474 4.170 0.000 0.000 0.287 189 I C -0.586 175.442 176.117 -0.148 0.000 1.069 189 I CA -0.108 61.082 61.300 -0.184 0.000 1.056 189 I CB 1.884 39.671 38.000 -0.355 0.000 1.229 189 I HN 0.684 nan 8.210 nan 0.000 0.429 190 Q N 6.771 126.488 119.800 -0.139 0.000 2.274 190 Q HA 0.649 4.989 4.340 0.000 0.000 0.256 190 Q C -1.247 174.608 176.000 -0.243 0.000 0.927 190 Q CA -0.470 55.252 55.803 -0.135 0.000 0.939 190 Q CB 1.672 30.425 28.738 0.025 0.000 1.201 190 Q HN 0.686 nan 8.270 nan 0.000 0.426 191 V N 0.703 120.359 119.914 -0.430 0.000 3.102 191 V HA 0.494 4.614 4.120 0.000 0.000 0.312 191 V C -0.671 175.202 176.094 -0.368 0.000 1.135 191 V CA -1.054 61.017 62.300 -0.382 0.000 1.022 191 V CB 1.936 33.524 31.823 -0.391 0.000 1.056 191 V HN 0.814 nan 8.190 nan 0.000 0.436 192 H N 1.369 120.307 119.070 -0.221 0.000 2.620 192 H HA 0.352 4.908 4.556 0.000 0.000 0.313 192 H C 0.752 176.032 175.328 -0.080 0.000 1.075 192 H CA 0.263 56.278 56.048 -0.055 0.000 1.397 192 H CB 1.067 30.913 29.762 0.139 0.000 1.446 192 H HN 0.923 nan 8.280 nan 0.000 0.493 193 H N 3.954 122.983 119.070 -0.070 0.000 2.489 193 H HA -0.090 4.466 4.556 0.000 0.000 0.295 193 H C 1.633 176.854 175.328 -0.179 0.000 1.082 193 H CA 1.330 57.229 56.048 -0.247 0.000 1.295 193 H CB 0.077 29.329 29.762 -0.850 0.000 1.380 193 H HN 0.769 nan 8.280 nan 0.000 0.548 194 A N 0.166 123.249 122.820 0.440 0.000 1.972 194 A HA -0.104 4.216 4.320 0.000 0.000 0.219 194 A C 2.555 180.259 177.584 0.200 0.000 1.169 194 A CA 2.011 54.251 52.037 0.338 0.000 0.635 194 A CB -0.537 18.521 19.000 0.096 0.000 0.810 194 A HN 0.343 nan 8.150 nan 0.000 0.446 195 V N -5.642 114.217 119.914 -0.091 0.000 3.565 195 V HA 0.283 4.403 4.120 0.000 0.000 0.260 195 V C 0.484 176.415 176.094 -0.271 0.000 1.231 195 V CA -0.095 62.077 62.300 -0.213 0.000 1.100 195 V CB -0.763 30.747 31.823 -0.523 0.000 0.807 195 V HN 0.386 nan 8.190 nan 0.000 0.454 196 C N 1.570 120.759 119.300 -0.185 0.000 2.481 196 C HA 0.720 5.180 4.460 0.000 0.000 0.324 196 C C -0.662 174.365 174.990 0.061 0.000 1.170 196 C CA -0.707 58.191 59.018 -0.200 0.000 1.361 196 C CB 1.245 28.864 27.740 -0.202 0.000 1.977 196 C HN 0.524 nan 8.230 nan 0.000 0.459 197 D N 0.954 121.528 120.400 0.289 0.000 2.487 197 D HA 0.379 5.019 4.640 0.000 0.000 0.262 197 D C 1.209 177.630 176.300 0.202 0.000 1.130 197 D CA -0.244 53.908 54.000 0.253 0.000 1.038 197 D CB 0.926 41.940 40.800 0.357 0.000 1.142 197 D HN 0.690 nan 8.370 nan 0.000 0.575 198 G N -0.256 108.567 108.800 0.038 0.000 2.448 198 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 198 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 198 G C 1.307 176.232 174.900 0.041 0.000 1.127 198 G CA 0.272 45.383 45.100 0.019 0.000 0.766 198 G HN 0.416 nan 8.290 nan 0.000 0.552 199 F N 1.747 121.640 119.950 -0.094 0.000 2.075 199 F HA -0.131 4.396 4.527 0.000 0.000 0.297 199 F C 2.679 178.308 175.800 -0.285 0.000 1.113 199 F CA 2.148 60.016 58.000 -0.221 0.000 1.218 199 F CB -0.365 38.440 39.000 -0.326 0.000 0.984 199 F HN 0.292 nan 8.300 nan 0.000 0.472 200 H N -0.399 118.543 119.070 -0.212 0.000 2.319 200 H HA -0.168 4.388 4.556 0.000 0.000 0.297 200 H C 2.312 177.523 175.328 -0.195 0.000 1.097 200 H CA 2.127 57.975 56.048 -0.334 0.000 1.285 200 H CB -1.127 28.463 29.762 -0.285 0.000 1.368 200 H HN 0.237 nan 8.280 nan 0.000 0.495 201 V N 0.309 120.251 119.914 0.048 0.000 2.307 201 V HA -0.163 3.957 4.120 0.000 0.000 0.245 201 V C 2.692 178.769 176.094 -0.028 0.000 1.045 201 V CA 1.920 64.273 62.300 0.089 0.000 1.024 201 V CB -1.148 30.756 31.823 0.134 0.000 0.651 201 V HN 0.679 nan 8.190 nan 0.000 0.449 202 G N 0.050 108.797 108.800 -0.089 0.000 2.418 202 G HA2 -0.303 3.658 3.960 0.000 0.000 0.217 202 G HA3 -0.303 3.658 3.960 0.000 0.000 0.217 202 G C 1.702 176.476 174.900 -0.209 0.000 1.158 202 G CA 0.999 46.029 45.100 -0.116 0.000 0.771 202 G HN 0.477 nan 8.290 nan 0.000 0.545 203 R N -0.342 119.912 120.500 -0.410 0.000 2.081 203 R HA -0.019 4.321 4.340 0.000 0.000 0.235 203 R C 2.401 178.521 176.300 -0.300 0.000 1.131 203 R CA 1.689 57.514 56.100 -0.457 0.000 0.960 203 R CB -0.383 29.424 30.300 -0.822 0.000 0.856 203 R HN 0.360 nan 8.270 nan 0.000 0.436 204 M N 0.749 120.199 119.600 -0.250 0.000 2.117 204 M HA -0.141 4.339 4.480 0.000 0.000 0.262 204 M C 1.919 178.113 176.300 -0.177 0.000 1.065 204 M CA 1.599 56.787 55.300 -0.187 0.000 1.114 204 M CB -0.222 32.299 32.600 -0.132 0.000 1.361 204 M HN 0.351 nan 8.290 nan 0.000 0.408 205 L N 0.411 121.567 121.223 -0.113 0.000 2.093 205 L HA -0.248 4.092 4.340 0.000 0.000 0.208 205 L C 2.124 178.936 176.870 -0.098 0.000 1.085 205 L CA 0.995 55.793 54.840 -0.070 0.000 0.755 205 L CB -0.911 41.141 42.059 -0.012 0.000 0.904 205 L HN 0.353 nan 8.230 nan 0.000 0.435 206 N N 0.301 118.934 118.700 -0.111 0.000 2.084 206 N HA -0.192 4.548 4.740 0.000 0.000 0.190 206 N C 1.714 177.139 175.510 -0.143 0.000 1.030 206 N CA 1.343 54.332 53.050 -0.102 0.000 0.849 206 N CB -0.189 38.243 38.487 -0.092 0.000 1.012 206 N HN 0.382 nan 8.380 nan 0.000 0.423 207 E N 0.199 120.273 120.200 -0.210 0.000 2.110 207 E HA -0.141 4.209 4.350 0.000 0.000 0.193 207 E C 1.841 178.137 176.600 -0.507 0.000 0.988 207 E CA 0.400 56.590 56.400 -0.350 0.000 0.804 207 E CB -0.121 29.341 29.700 -0.396 0.000 0.745 207 E HN 0.132 nan 8.360 nan 0.000 0.458 208 L N 1.450 122.435 121.223 -0.397 0.000 2.012 208 L HA -0.252 4.088 4.340 0.000 0.000 0.210 208 L C 2.413 179.152 176.870 -0.218 0.000 1.073 208 L CA 1.915 56.534 54.840 -0.368 0.000 0.748 208 L CB -0.600 41.292 42.059 -0.278 0.000 0.891 208 L HN 0.014 nan 8.230 nan 0.000 0.431 209 Q N -0.292 119.424 119.800 -0.138 0.000 2.030 209 Q HA -0.266 4.074 4.340 0.000 0.000 0.204 209 Q C 2.216 178.203 176.000 -0.023 0.000 0.986 209 Q CA 2.374 58.139 55.803 -0.063 0.000 0.843 209 Q CB -0.351 28.363 28.738 -0.040 0.000 0.904 209 Q HN 0.705 nan 8.270 nan 0.000 0.420 210 Q N -1.143 118.641 119.800 -0.026 0.000 2.030 210 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 210 Q C 2.141 178.248 176.000 0.179 0.000 0.986 210 Q CA 1.869 57.703 55.803 0.052 0.000 0.843 210 Q CB -0.485 28.279 28.738 0.044 0.000 0.904 210 Q HN 0.585 nan 8.270 nan 0.000 0.420 211 Y N -0.233 120.032 120.300 -0.058 0.000 2.193 211 Y HA -0.359 4.191 4.550 0.000 0.000 0.285 211 Y C 2.651 178.533 175.900 -0.030 0.000 1.166 211 Y CA 0.317 58.383 58.100 -0.057 0.000 1.181 211 Y CB -0.182 38.182 38.460 -0.160 0.000 0.976 211 Y HN 0.298 nan 8.280 nan 0.000 0.520 212 C N -0.191 119.146 119.300 0.062 0.000 2.466 212 C HA -0.150 4.310 4.460 0.000 0.000 0.278 212 C C 2.192 177.305 174.990 0.205 0.000 1.288 212 C CA 0.852 59.871 59.018 0.002 0.000 1.722 212 C CB -0.797 26.868 27.740 -0.125 0.000 2.017 212 C HN 0.525 nan 8.230 nan 0.000 0.488 213 D N 0.066 120.551 120.400 0.142 0.000 2.264 213 D HA -0.109 4.532 4.640 0.000 0.000 0.208 213 D C 2.105 178.494 176.300 0.148 0.000 0.966 213 D CA 1.027 55.105 54.000 0.131 0.000 0.864 213 D CB -0.357 40.493 40.800 0.083 0.000 0.933 213 D HN 0.722 nan 8.370 nan 0.000 0.499 214 E N -1.114 119.188 120.200 0.170 0.000 2.431 214 E HA -0.054 4.296 4.350 0.000 0.000 0.200 214 E C 0.250 176.935 176.600 0.142 0.000 0.995 214 E CA -0.493 55.985 56.400 0.131 0.000 0.915 214 E CB 0.136 29.906 29.700 0.117 0.000 0.930 214 E HN 0.044 nan 8.360 nan 0.000 0.496 215 W N 2.203 123.516 121.300 0.023 0.000 2.343 215 W HA -0.043 4.617 4.660 0.000 0.000 0.337 215 W C 0.781 177.278 176.519 -0.037 0.000 1.320 215 W CA 0.964 58.303 57.345 -0.011 0.000 1.290 215 W CB 1.038 30.568 29.460 0.115 0.000 1.206 215 W HN 0.119 nan 8.180 nan 0.000 0.565 216 Q N 2.736 122.101 119.800 -0.725 0.000 2.546 216 Q HA 0.230 4.570 4.340 0.000 0.000 0.203 216 Q C 1.759 177.039 176.000 -1.200 0.000 0.740 216 Q CA 0.647 56.002 55.803 -0.747 0.000 0.879 216 Q CB 0.224 28.758 28.738 -0.339 0.000 1.265 216 Q HN 0.762 nan 8.270 nan 0.000 0.585 217 G N -0.506 107.761 108.800 -0.890 0.000 2.245 217 G HA2 -0.145 3.815 3.960 0.000 0.000 0.264 217 G HA3 -0.145 3.815 3.960 0.000 0.000 0.264 217 G C 0.392 175.227 174.900 -0.108 0.000 0.985 217 G CA 0.417 45.151 45.100 -0.610 0.000 0.625 217 G HN 0.870 nan 8.290 nan 0.000 0.536 218 G N 0.000 108.756 108.800 -0.073 0.000 5.446 218 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 218 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 218 G CA 0.000 45.121 45.100 0.035 0.000 0.502 218 G HN 0.000 nan 8.290 nan 0.000 0.925