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 3cvj_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTSSFTDYC KFFNRILSEV QETQEQAIIK GAHLVSEAVX NGGRFYVFGS DATA SEQUENCE GHSHXIAEEI YNRAGGLALV TAILPPELXL HERPNKSTYL ERIEGLSKSY DATA SEQUENCE LKLHQVTNKD VIXIISNSGR NTVPVEXAIE SRNIGAKVIA XTSXKHSQKV DATA SEQUENCE TSRHKSGKKL YEYADVVLDN GAPVGDAGFQ IANSEIYSGA TSDSIGCFLA DATA SEQUENCE QALIVETLHL LVQQGFEPPV FKSSNVDGAD LYNDKIFNEY VKW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.902 174.900 0.004 0.000 0.946 0 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 S N -0.362 115.372 115.700 0.057 0.000 2.500 3 S HA 0.631 5.103 4.470 0.004 0.000 0.301 3 S C 1.073 175.743 174.600 0.117 0.000 1.092 3 S CA 0.060 58.309 58.200 0.081 0.000 1.030 3 S CB 1.575 64.829 63.200 0.090 0.000 1.031 3 S HN 1.438 nan 8.310 nan 0.000 0.483 4 S N 3.973 119.753 115.700 0.132 0.000 2.548 4 S HA 0.074 4.546 4.470 0.004 0.000 0.215 4 S C 1.389 176.075 174.600 0.143 0.000 0.976 4 S CA -0.133 58.161 58.200 0.156 0.000 0.908 4 S CB -0.473 62.806 63.200 0.133 0.000 0.781 4 S HN 0.698 nan 8.310 nan 0.000 0.519 5 F N 3.489 123.449 119.950 0.015 0.000 2.134 5 F HA -0.044 4.485 4.527 0.003 0.000 0.299 5 F C 2.337 178.159 175.800 0.037 0.000 1.097 5 F CA 1.815 59.823 58.000 0.014 0.000 1.264 5 F CB -0.959 38.041 39.000 0.001 0.000 1.001 5 F HN 0.190 nan 8.300 nan 0.000 0.479 6 T N -0.011 114.560 114.554 0.028 0.000 2.708 6 T HA -0.191 4.161 4.350 0.004 0.000 0.266 6 T C 1.499 176.161 174.700 -0.064 0.000 1.037 6 T CA 1.680 63.747 62.100 -0.056 0.000 1.146 6 T CB -0.438 68.456 68.868 0.045 0.000 0.865 6 T HN 0.203 nan 8.240 nan 0.000 0.435 7 D N 0.044 120.473 120.400 0.049 0.000 2.104 7 D HA -0.097 4.545 4.640 0.004 0.000 0.194 7 D C 1.721 178.086 176.300 0.108 0.000 0.994 7 D CA 1.077 55.177 54.000 0.167 0.000 0.830 7 D CB -0.439 40.574 40.800 0.354 0.000 0.959 7 D HN 0.416 nan 8.370 nan 0.000 0.452 8 Y N 0.904 121.012 120.300 -0.320 0.000 2.242 8 Y HA -0.182 4.371 4.550 0.004 0.000 0.291 8 Y C 2.325 178.090 175.900 -0.225 0.000 1.137 8 Y CA 0.696 58.437 58.100 -0.599 0.000 1.181 8 Y CB -0.443 37.536 38.460 -0.802 0.000 0.989 8 Y HN 0.005 nan 8.280 nan 0.000 0.527 9 C N 0.749 119.789 119.300 -0.433 0.000 2.413 9 C HA -0.185 4.277 4.460 0.004 0.000 0.276 9 C C 2.683 177.560 174.990 -0.189 0.000 1.248 9 C CA 1.530 60.303 59.018 -0.409 0.000 1.742 9 C CB -0.902 26.548 27.740 -0.483 0.000 2.017 9 C HN 0.519 nan 8.230 nan 0.000 0.481 10 K N -0.197 120.142 120.400 -0.101 0.000 2.057 10 K HA -0.140 4.182 4.320 0.004 0.000 0.206 10 K C 1.844 178.447 176.600 0.006 0.000 1.050 10 K CA 1.450 57.722 56.287 -0.025 0.000 0.935 10 K CB -0.449 32.069 32.500 0.030 0.000 0.715 10 K HN 0.550 nan 8.250 nan 0.000 0.439 11 F N 1.133 121.038 119.950 -0.074 0.000 2.095 11 F HA -0.258 4.272 4.527 0.004 0.000 0.298 11 F C 2.043 177.759 175.800 -0.140 0.000 1.104 11 F CA 1.428 59.414 58.000 -0.023 0.000 1.232 11 F CB -0.382 38.722 39.000 0.174 0.000 0.987 11 F HN -0.041 nan 8.300 nan 0.000 0.475 12 F N 1.415 121.140 119.950 -0.375 0.000 2.146 12 F HA -0.162 4.367 4.527 0.003 0.000 0.298 12 F C 2.163 177.754 175.800 -0.350 0.000 1.096 12 F CA 1.819 59.544 58.000 -0.458 0.000 1.275 12 F CB -0.727 37.940 39.000 -0.555 0.000 1.008 12 F HN -0.086 nan 8.300 nan 0.000 0.480 13 N N 0.577 119.170 118.700 -0.178 0.000 2.289 13 N HA -0.177 4.565 4.740 0.004 0.000 0.184 13 N C 1.922 177.267 175.510 -0.276 0.000 1.016 13 N CA 1.099 54.032 53.050 -0.196 0.000 0.872 13 N CB -0.500 37.934 38.487 -0.090 0.000 0.973 13 N HN 0.418 nan 8.380 nan 0.000 0.433 14 R N 0.745 121.073 120.500 -0.287 0.000 2.090 14 R HA 0.097 4.439 4.340 0.004 0.000 0.228 14 R C 1.972 178.081 176.300 -0.318 0.000 1.110 14 R CA 0.774 56.721 56.100 -0.255 0.000 0.973 14 R CB -0.165 30.004 30.300 -0.217 0.000 0.869 14 R HN 0.105 nan 8.270 nan 0.000 0.440 15 I N 0.720 121.012 120.570 -0.462 0.000 2.233 15 I HA -0.222 3.950 4.170 0.004 0.000 0.243 15 I C 2.225 178.085 176.117 -0.429 0.000 1.093 15 I CA 0.633 61.660 61.300 -0.455 0.000 1.380 15 I CB -0.226 37.438 38.000 -0.560 0.000 1.067 15 I HN 0.226 nan 8.210 nan 0.000 0.413 16 L N 0.277 121.153 121.223 -0.578 0.000 2.083 16 L HA -0.162 4.180 4.340 0.004 0.000 0.209 16 L C 2.533 179.205 176.870 -0.330 0.000 1.083 16 L CA 1.788 56.318 54.840 -0.517 0.000 0.752 16 L CB -0.512 41.166 42.059 -0.635 0.000 0.899 16 L HN 0.091 nan 8.230 nan 0.000 0.433 17 S N -0.320 115.217 115.700 -0.272 0.000 2.348 17 S HA -0.203 4.270 4.470 0.004 0.000 0.221 17 S C 1.772 176.289 174.600 -0.139 0.000 1.033 17 S CA 1.615 59.708 58.200 -0.179 0.000 1.010 17 S CB -0.396 62.716 63.200 -0.147 0.000 0.891 17 S HN 0.562 nan 8.310 nan 0.000 0.442 18 E N 0.527 120.636 120.200 -0.151 0.000 2.085 18 E HA -0.117 4.235 4.350 0.004 0.000 0.194 18 E C 2.133 178.679 176.600 -0.091 0.000 0.994 18 E CA 1.157 57.488 56.400 -0.114 0.000 0.801 18 E CB -0.259 29.366 29.700 -0.125 0.000 0.743 18 E HN 0.236 nan 8.360 nan 0.000 0.453 19 V N 1.375 121.223 119.914 -0.109 0.000 2.295 19 V HA -0.289 3.833 4.120 0.004 0.000 0.246 19 V C 2.264 178.360 176.094 0.003 0.000 1.049 19 V CA 1.868 64.137 62.300 -0.051 0.000 1.024 19 V CB -0.447 31.344 31.823 -0.053 0.000 0.648 19 V HN 0.272 nan 8.190 nan 0.000 0.447 20 Q N -0.517 119.272 119.800 -0.017 0.000 2.124 20 Q HA -0.177 4.166 4.340 0.004 0.000 0.202 20 Q C 2.335 178.344 176.000 0.016 0.000 0.977 20 Q CA 1.759 57.585 55.803 0.037 0.000 0.850 20 Q CB -0.142 28.586 28.738 -0.017 0.000 0.901 20 Q HN 0.623 nan 8.270 nan 0.000 0.429 21 E N -0.320 119.868 120.200 -0.019 0.000 2.285 21 E HA -0.081 4.271 4.350 0.004 0.000 0.194 21 E C 1.924 178.516 176.600 -0.014 0.000 0.997 21 E CA 1.365 57.752 56.400 -0.021 0.000 0.845 21 E CB 0.013 29.691 29.700 -0.037 0.000 0.782 21 E HN 0.719 nan 8.360 nan 0.000 0.491 22 T N -3.020 111.526 114.554 -0.013 0.000 2.959 22 T HA 0.085 4.437 4.350 0.004 0.000 0.254 22 T C 1.334 176.032 174.700 -0.003 0.000 1.003 22 T CA -0.241 61.851 62.100 -0.014 0.000 0.950 22 T CB 0.252 69.105 68.868 -0.025 0.000 1.090 22 T HN 0.009 nan 8.240 nan 0.000 0.503 23 Q N 0.944 120.751 119.800 0.011 0.000 2.247 23 Q HA 0.306 4.648 4.340 0.004 0.000 0.204 23 Q C 1.625 177.635 176.000 0.017 0.000 0.872 23 Q CA 0.119 55.932 55.803 0.018 0.000 0.951 23 Q CB 0.615 29.373 28.738 0.035 0.000 1.099 23 Q HN 0.785 nan 8.270 nan 0.000 0.501 24 E N 0.663 120.871 120.200 0.014 0.000 2.072 24 E HA -0.188 4.164 4.350 0.004 0.000 0.191 24 E C 1.294 177.896 176.600 0.003 0.000 0.985 24 E CA 0.898 57.302 56.400 0.007 0.000 0.801 24 E CB 0.445 30.148 29.700 0.005 0.000 0.750 24 E HN 0.133 nan 8.360 nan 0.000 0.452 25 Q N 0.025 119.828 119.800 0.005 0.000 2.167 25 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 25 Q C 2.039 178.048 176.000 0.014 0.000 0.970 25 Q CA 1.327 57.135 55.803 0.009 0.000 0.855 25 Q CB -0.323 28.417 28.738 0.004 0.000 0.911 25 Q HN 0.384 nan 8.270 nan 0.000 0.438 26 A N 1.062 123.889 122.820 0.011 0.000 1.873 26 A HA -0.125 4.197 4.320 0.004 0.000 0.215 26 A C 2.087 179.679 177.584 0.012 0.000 1.186 26 A CA 0.894 52.940 52.037 0.015 0.000 0.616 26 A CB -0.445 18.564 19.000 0.015 0.000 0.823 26 A HN 0.225 nan 8.150 nan 0.000 0.442 27 I N 0.277 120.848 120.570 0.001 0.000 2.151 27 I HA -0.272 3.900 4.170 0.004 0.000 0.243 27 I C 2.443 178.548 176.117 -0.019 0.000 1.080 27 I CA 1.567 62.856 61.300 -0.018 0.000 1.339 27 I CB -1.118 36.860 38.000 -0.037 0.000 1.039 27 I HN 0.327 nan 8.210 nan 0.000 0.409 28 I N 0.343 120.913 120.570 0.000 0.000 2.179 28 I HA -0.321 3.851 4.170 0.004 0.000 0.242 28 I C 2.763 178.951 176.117 0.117 0.000 1.088 28 I CA 1.398 62.718 61.300 0.032 0.000 1.357 28 I CB -0.508 37.530 38.000 0.062 0.000 1.051 28 I HN 0.097 nan 8.210 nan 0.000 0.409 29 K N 1.052 121.508 120.400 0.093 0.000 2.148 29 K HA -0.065 4.257 4.320 0.004 0.000 0.204 29 K C 1.956 178.592 176.600 0.060 0.000 1.050 29 K CA 1.231 57.575 56.287 0.095 0.000 0.942 29 K CB -0.974 31.550 32.500 0.040 0.000 0.724 29 K HN 0.600 nan 8.250 nan 0.000 0.446 30 G N -0.461 108.348 108.800 0.015 0.000 2.394 30 G HA2 -0.064 3.898 3.960 0.004 0.000 0.215 30 G HA3 -0.064 3.898 3.960 0.004 0.000 0.215 30 G C 1.763 176.609 174.900 -0.090 0.000 1.165 30 G CA 0.738 45.821 45.100 -0.029 0.000 0.784 30 G HN 0.617 nan 8.290 nan 0.000 0.535 31 A N 0.294 123.058 122.820 -0.093 0.000 1.969 31 A HA 0.014 4.336 4.320 0.004 0.000 0.218 31 A C 2.029 179.490 177.584 -0.206 0.000 1.169 31 A CA 1.747 53.682 52.037 -0.169 0.000 0.635 31 A CB -0.593 18.300 19.000 -0.178 0.000 0.810 31 A HN 0.495 nan 8.150 nan 0.000 0.445 32 H N -0.374 118.644 119.070 -0.086 0.000 2.357 32 H HA 0.033 4.591 4.556 0.003 0.000 0.301 32 H C 1.923 177.193 175.328 -0.098 0.000 1.082 32 H CA 1.666 57.668 56.048 -0.077 0.000 1.342 32 H CB -0.097 29.634 29.762 -0.051 0.000 1.389 32 H HN 0.367 nan 8.280 nan 0.000 0.511 33 L N -0.343 120.881 121.223 0.002 0.000 2.017 33 L HA -0.183 4.159 4.340 0.004 0.000 0.208 33 L C 2.228 179.010 176.870 -0.148 0.000 1.073 33 L CA 0.971 55.775 54.840 -0.060 0.000 0.745 33 L CB -0.391 41.628 42.059 -0.067 0.000 0.894 33 L HN 0.199 nan 8.230 nan 0.000 0.432 34 V N -0.308 119.452 119.914 -0.257 0.000 2.323 34 V HA -0.221 3.901 4.120 0.004 0.000 0.244 34 V C 2.663 178.603 176.094 -0.257 0.000 1.041 34 V CA 1.854 63.923 62.300 -0.384 0.000 1.025 34 V CB -0.567 30.881 31.823 -0.625 0.000 0.656 34 V HN 0.588 nan 8.190 nan 0.000 0.451 35 S N 0.023 115.589 115.700 -0.222 0.000 2.383 35 S HA -0.237 4.235 4.470 0.004 0.000 0.227 35 S C 1.831 176.312 174.600 -0.198 0.000 1.026 35 S CA 1.578 59.644 58.200 -0.223 0.000 0.981 35 S CB -0.490 62.585 63.200 -0.208 0.000 0.818 35 S HN 0.675 nan 8.310 nan 0.000 0.472 36 E N 1.736 121.862 120.200 -0.122 0.000 2.077 36 E HA -0.074 4.278 4.350 0.004 0.000 0.193 36 E C 2.439 178.984 176.600 -0.093 0.000 0.989 36 E CA 1.074 57.427 56.400 -0.079 0.000 0.800 36 E CB -0.426 29.257 29.700 -0.028 0.000 0.746 36 E HN 0.694 nan 8.360 nan 0.000 0.452 37 A N 1.113 123.874 122.820 -0.097 0.000 1.877 37 A HA -0.087 4.236 4.320 0.004 0.000 0.216 37 A C 1.614 179.149 177.584 -0.082 0.000 1.186 37 A CA 0.719 52.717 52.037 -0.065 0.000 0.620 37 A CB -0.587 18.383 19.000 -0.050 0.000 0.822 37 A HN 0.069 nan 8.150 nan 0.000 0.443 41 G N 0.157 108.983 108.800 0.044 0.000 2.143 41 G HA2 -0.187 3.775 3.960 0.004 0.000 0.249 41 G HA3 -0.187 3.775 3.960 0.004 0.000 0.249 41 G C 0.489 175.434 174.900 0.074 0.000 0.981 41 G CA 0.265 45.410 45.100 0.076 0.000 0.665 41 G HN 0.597 nan 8.290 nan 0.000 0.528 42 G N -0.878 107.954 108.800 0.054 0.000 2.547 42 G HA2 0.685 4.647 3.960 0.004 0.000 0.291 42 G HA3 0.685 4.647 3.960 0.004 0.000 0.291 42 G C 0.119 175.067 174.900 0.080 0.000 1.211 42 G CA -0.650 44.496 45.100 0.077 0.000 0.950 42 G HN 0.506 nan 8.290 nan 0.000 0.504 43 R N -1.366 119.202 120.500 0.113 0.000 2.919 43 R HA 0.444 4.786 4.340 0.004 0.000 0.260 43 R C -1.628 174.743 176.300 0.119 0.000 1.067 43 R CA -0.792 55.337 56.100 0.048 0.000 1.003 43 R CB 1.974 32.195 30.300 -0.132 0.000 1.192 43 R HN 0.354 nan 8.270 nan 0.000 0.488 44 F N 2.187 122.038 119.950 -0.165 0.000 2.347 44 F HA 0.386 4.915 4.527 0.004 0.000 0.366 44 F C -1.249 174.434 175.800 -0.195 0.000 1.107 44 F CA -1.723 56.224 58.000 -0.087 0.000 1.058 44 F CB 0.220 39.197 39.000 -0.038 0.000 1.236 44 F HN 0.339 nan 8.300 nan 0.000 0.456 45 Y N 4.222 124.607 120.300 0.141 0.000 2.310 45 Y HA 0.579 5.131 4.550 0.003 0.000 0.326 45 Y C -0.134 175.617 175.900 -0.249 0.000 1.151 45 Y CA -0.557 57.494 58.100 -0.082 0.000 1.195 45 Y CB 1.414 39.863 38.460 -0.019 0.000 1.210 45 Y HN 0.255 nan 8.280 nan 0.000 0.483 46 V N 4.391 124.216 119.914 -0.149 0.000 2.638 46 V HA 0.471 4.593 4.120 0.004 0.000 0.306 46 V C -1.207 174.904 176.094 0.028 0.000 1.052 46 V CA -1.168 61.035 62.300 -0.161 0.000 0.885 46 V CB 1.909 33.522 31.823 -0.350 0.000 0.999 46 V HN 0.593 nan 8.190 nan 0.000 0.424 47 F N 2.382 122.285 119.950 -0.079 0.000 2.608 47 F HA 0.900 5.429 4.527 0.004 0.000 0.309 47 F C -0.008 175.793 175.800 0.000 0.000 1.103 47 F CA -0.103 57.869 58.000 -0.046 0.000 0.954 47 F CB 2.242 41.225 39.000 -0.029 0.000 1.267 47 F HN 0.749 nan 8.300 nan 0.000 0.444 48 G N 2.207 110.321 108.800 -1.145 0.000 2.696 48 G HA2 0.505 4.467 3.960 0.004 0.000 0.295 48 G HA3 0.505 4.467 3.960 0.004 0.000 0.295 48 G C -1.996 172.301 174.900 -1.005 0.000 1.398 48 G CA -0.846 43.690 45.100 -0.940 0.000 0.920 48 G HN 0.755 nan 8.290 nan 0.000 0.492 49 S N -0.444 114.962 115.700 -0.490 0.000 2.608 49 S HA 0.738 5.210 4.470 0.004 0.000 0.291 49 S C 1.170 175.754 174.600 -0.027 0.000 1.146 49 S CA 1.205 59.305 58.200 -0.168 0.000 1.043 49 S CB 0.748 63.992 63.200 0.074 0.000 1.037 49 S HN 2.491 nan 8.310 nan 0.000 0.520 50 G N 3.371 112.177 108.800 0.010 0.000 2.611 50 G HA2 -0.332 3.630 3.960 0.004 0.000 0.301 50 G HA3 -0.332 3.630 3.960 0.004 0.000 0.301 50 G C 0.484 175.449 174.900 0.109 0.000 1.233 50 G CA 1.052 46.174 45.100 0.037 0.000 0.993 50 G HN 0.930 nan 8.290 nan 0.000 0.553 51 H N 0.456 119.593 119.070 0.111 0.000 2.423 51 H HA 0.112 4.670 4.556 0.003 0.000 0.297 51 H C 3.027 178.322 175.328 -0.055 0.000 1.075 51 H CA 1.708 57.795 56.048 0.066 0.000 1.342 51 H CB -0.121 29.668 29.762 0.044 0.000 1.395 51 H HN 0.308 nan 8.280 nan 0.000 0.530 52 S N 0.396 116.135 115.700 0.064 0.000 2.440 52 S HA -0.163 4.309 4.470 0.004 0.000 0.238 52 S C 1.063 175.576 174.600 -0.146 0.000 1.010 52 S CA 0.667 58.843 58.200 -0.040 0.000 0.972 52 S CB -0.530 62.646 63.200 -0.041 0.000 0.774 52 S HN 0.643 nan 8.310 nan 0.000 0.501 56 A N 0.759 123.520 122.820 -0.098 0.000 1.873 56 A HA -0.120 4.202 4.320 0.004 0.000 0.215 56 A C 2.003 179.565 177.584 -0.036 0.000 1.186 56 A CA 2.050 54.029 52.037 -0.096 0.000 0.616 56 A CB -0.463 18.466 19.000 -0.118 0.000 0.823 56 A HN 0.467 nan 8.150 nan 0.000 0.442 57 E N -0.636 119.561 120.200 -0.005 0.000 2.085 57 E HA -0.261 4.091 4.350 0.004 0.000 0.194 57 E C 2.003 178.660 176.600 0.095 0.000 0.994 57 E CA 1.334 57.786 56.400 0.087 0.000 0.801 57 E CB -0.128 29.612 29.700 0.065 0.000 0.743 57 E HN 0.658 nan 8.360 nan 0.000 0.453 58 E N 1.216 121.436 120.200 0.034 0.000 2.130 58 E HA -0.192 4.160 4.350 0.004 0.000 0.196 58 E C 1.663 178.299 176.600 0.061 0.000 0.998 58 E CA 1.334 57.756 56.400 0.037 0.000 0.806 58 E CB -0.123 29.588 29.700 0.019 0.000 0.738 58 E HN 0.520 nan 8.360 nan 0.000 0.459 59 I N -2.371 118.243 120.570 0.074 0.000 3.927 59 I HA 0.299 4.471 4.170 0.004 0.000 0.332 59 I C -0.394 175.822 176.117 0.166 0.000 1.485 59 I CA -0.732 60.623 61.300 0.093 0.000 1.131 59 I CB 0.145 38.182 38.000 0.061 0.000 1.092 59 I HN -0.120 nan 8.210 nan 0.000 0.410 60 Y N 2.577 122.887 120.300 0.017 0.000 2.335 60 Y HA 0.429 4.982 4.550 0.003 0.000 0.338 60 Y C 0.316 176.231 175.900 0.024 0.000 0.977 60 Y CA -1.023 57.101 58.100 0.039 0.000 1.114 60 Y CB 0.706 39.178 38.460 0.020 0.000 1.182 60 Y HN 0.216 nan 8.280 nan 0.000 0.463 61 N N 3.320 121.798 118.700 -0.370 0.000 2.714 61 N HA -0.259 4.483 4.740 0.004 0.000 0.253 61 N C -1.110 174.126 175.510 -0.456 0.000 1.024 61 N CA 1.401 54.087 53.050 -0.608 0.000 0.726 61 N CB -0.764 37.176 38.487 -0.911 0.000 0.908 61 N HN 0.855 nan 8.380 nan 0.000 0.542 62 R N -2.068 118.298 120.500 -0.225 0.000 2.836 62 R HA 0.832 5.175 4.340 0.004 0.000 0.269 62 R C -0.475 175.834 176.300 0.016 0.000 1.010 62 R CA -0.646 55.374 56.100 -0.134 0.000 0.930 62 R CB 0.956 31.232 30.300 -0.039 0.000 1.218 62 R HN -0.004 nan 8.270 nan 0.000 0.473 63 A N 0.495 123.328 122.820 0.022 0.000 2.566 63 A HA 0.379 4.701 4.320 0.004 0.000 0.245 63 A C 1.349 179.004 177.584 0.117 0.000 1.056 63 A CA 1.027 53.126 52.037 0.104 0.000 0.757 63 A CB -0.961 18.073 19.000 0.057 0.000 0.979 63 A HN 1.494 nan 8.150 nan 0.000 0.508 64 G N 1.720 110.614 108.800 0.156 0.000 2.176 64 G HA2 0.014 3.976 3.960 0.004 0.000 0.253 64 G HA3 0.014 3.976 3.960 0.004 0.000 0.253 64 G C 0.768 175.751 174.900 0.138 0.000 0.979 64 G CA 0.403 45.573 45.100 0.116 0.000 0.641 64 G HN 1.981 nan 8.290 nan 0.000 0.530 65 G N -0.253 108.683 108.800 0.226 0.000 2.370 65 G HA2 0.616 4.578 3.960 0.004 0.000 0.272 65 G HA3 0.616 4.578 3.960 0.004 0.000 0.272 65 G C -0.001 175.024 174.900 0.208 0.000 1.208 65 G CA -0.297 44.960 45.100 0.262 0.000 0.856 65 G HN 0.954 nan 8.290 nan 0.000 0.500 66 L N 3.288 124.590 121.223 0.132 0.000 2.369 66 L HA 0.481 4.823 4.340 0.004 0.000 0.279 66 L C 1.459 178.355 176.870 0.043 0.000 1.108 66 L CA -0.108 54.757 54.840 0.042 0.000 0.852 66 L CB 0.870 42.971 42.059 0.071 0.000 1.169 66 L HN 0.559 nan 8.230 nan 0.000 0.452 67 A N 5.616 128.349 122.820 -0.145 0.000 2.239 67 A HA 0.064 4.386 4.320 0.004 0.000 0.209 67 A C 1.532 179.132 177.584 0.025 0.000 1.171 67 A CA 0.717 52.691 52.037 -0.106 0.000 0.768 67 A CB -0.571 18.152 19.000 -0.461 0.000 0.790 67 A HN 0.793 nan 8.150 nan 0.000 0.478 68 L N -0.111 121.114 121.223 0.002 0.000 2.592 68 L HA 0.113 4.455 4.340 0.004 0.000 0.227 68 L C -0.193 176.719 176.870 0.069 0.000 1.127 68 L CA -0.220 54.651 54.840 0.052 0.000 0.884 68 L CB 0.396 42.473 42.059 0.031 0.000 1.065 68 L HN 0.065 nan 8.230 nan 0.000 0.457 69 V N 0.077 120.058 119.914 0.111 0.000 2.461 69 V HA 0.163 4.285 4.120 0.004 0.000 0.275 69 V C 0.305 176.467 176.094 0.113 0.000 1.047 69 V CA 0.039 62.386 62.300 0.077 0.000 0.955 69 V CB 1.212 33.098 31.823 0.105 0.000 0.988 69 V HN 0.106 nan 8.190 nan 0.000 0.471 70 T N 4.822 119.298 114.554 -0.130 0.000 2.791 70 T HA 0.598 4.950 4.350 0.004 0.000 0.288 70 T C 0.112 174.648 174.700 -0.273 0.000 0.999 70 T CA -0.249 61.780 62.100 -0.118 0.000 0.952 70 T CB 1.387 70.121 68.868 -0.224 0.000 0.938 70 T HN 0.868 nan 8.240 nan 0.000 0.444 71 A N 4.178 126.652 122.820 -0.577 0.000 2.362 71 A HA 0.602 4.924 4.320 0.004 0.000 0.276 71 A C 0.168 177.535 177.584 -0.362 0.000 1.153 71 A CA -0.514 51.206 52.037 -0.528 0.000 0.813 71 A CB -0.206 18.362 19.000 -0.720 0.000 1.081 71 A HN 0.909 nan 8.150 nan 0.000 0.507 72 I N 3.571 124.021 120.570 -0.199 0.000 2.291 72 I HA 0.170 4.342 4.170 0.004 0.000 0.292 72 I C -0.514 175.601 176.117 -0.003 0.000 1.064 72 I CA 0.281 61.467 61.300 -0.189 0.000 1.269 72 I CB 0.408 38.287 38.000 -0.201 0.000 1.418 72 I HN 0.497 nan 8.210 nan 0.000 0.485 73 L N 8.733 129.934 121.223 -0.037 0.000 2.556 73 L HA 0.351 4.693 4.340 0.004 0.000 0.243 73 L C -2.287 174.558 176.870 -0.043 0.000 1.331 73 L CA -1.587 53.232 54.840 -0.035 0.000 0.927 73 L CB 0.568 42.610 42.059 -0.028 0.000 1.219 73 L HN 0.373 nan 8.230 nan 0.000 0.490 74 P HA 0.202 nan 4.420 nan 0.000 0.276 74 P C -2.142 175.114 177.300 -0.073 0.000 1.264 74 P CA -1.353 61.655 63.100 -0.154 0.000 0.769 74 P CB 0.534 31.973 31.700 -0.436 0.000 0.840 75 P HA -0.156 nan 4.420 nan 0.000 0.222 75 P C 1.280 178.499 177.300 -0.135 0.000 1.147 75 P CA 1.075 64.156 63.100 -0.033 0.000 0.790 75 P CB -0.057 31.691 31.700 0.080 0.000 0.780 76 E N -0.269 119.900 120.200 -0.052 0.000 2.338 76 E HA -0.091 4.261 4.350 0.004 0.000 0.197 76 E C 0.655 177.245 176.600 -0.016 0.000 1.007 76 E CA 0.683 57.067 56.400 -0.026 0.000 0.849 76 E CB -0.551 29.181 29.700 0.053 0.000 0.774 76 E HN 0.279 nan 8.360 nan 0.000 0.506 80 H N -0.357 118.677 119.070 -0.060 0.000 2.595 80 H HA 0.254 4.812 4.556 0.003 0.000 0.265 80 H C 1.114 176.432 175.328 -0.017 0.000 0.953 80 H CA 0.539 56.570 56.048 -0.029 0.000 1.197 80 H CB 0.443 30.187 29.762 -0.030 0.000 1.438 80 H HN 0.382 nan 8.280 nan 0.000 0.531 81 E N 1.260 121.213 120.200 -0.411 0.000 2.028 81 E HA 0.051 4.403 4.350 0.004 0.000 0.191 81 E C 0.217 176.772 176.600 -0.075 0.000 0.988 81 E CA 0.736 57.017 56.400 -0.199 0.000 0.799 81 E CB 0.358 29.915 29.700 -0.239 0.000 0.755 81 E HN 0.370 nan 8.360 nan 0.000 0.447 82 R N 0.122 120.578 120.500 -0.074 0.000 2.643 82 R HA 0.316 4.658 4.340 0.004 0.000 0.269 82 R C -2.841 173.457 176.300 -0.002 0.000 1.037 82 R CA -1.925 54.162 56.100 -0.022 0.000 0.894 82 R CB 1.537 31.825 30.300 -0.019 0.000 1.238 82 R HN -0.085 nan 8.270 nan 0.000 0.459 83 P HA 0.071 nan 4.420 nan 0.000 0.269 83 P C -0.451 176.896 177.300 0.078 0.000 1.209 83 P CA 0.033 63.161 63.100 0.046 0.000 0.776 83 P CB 0.399 32.131 31.700 0.054 0.000 0.876 84 N N 0.139 118.894 118.700 0.091 0.000 2.929 84 N HA -0.236 4.506 4.740 0.004 0.000 0.234 84 N C 1.170 176.824 175.510 0.239 0.000 0.908 84 N CA 1.648 54.783 53.050 0.141 0.000 0.993 84 N CB -1.333 37.260 38.487 0.176 0.000 1.075 84 N HN 0.554 nan 8.380 nan 0.000 0.603 85 K N 1.279 121.777 120.400 0.164 0.000 2.074 85 K HA -0.152 4.170 4.320 0.004 0.000 0.209 85 K C 1.958 178.665 176.600 0.178 0.000 1.048 85 K CA 2.131 58.512 56.287 0.157 0.000 0.926 85 K CB -0.138 32.376 32.500 0.023 0.000 0.713 85 K HN 0.450 nan 8.250 nan 0.000 0.444 86 S N -0.839 114.920 115.700 0.098 0.000 2.447 86 S HA -0.078 4.394 4.470 0.004 0.000 0.233 86 S C 1.732 176.392 174.600 0.100 0.000 1.006 86 S CA 1.427 59.674 58.200 0.077 0.000 0.957 86 S CB -0.289 62.923 63.200 0.020 0.000 0.773 86 S HN 0.306 nan 8.310 nan 0.000 0.507 87 T N 0.824 115.436 114.554 0.096 0.000 2.904 87 T HA 0.070 4.423 4.350 0.004 0.000 0.267 87 T C 1.218 175.910 174.700 -0.012 0.000 1.059 87 T CA 1.212 63.322 62.100 0.018 0.000 1.137 87 T CB -0.424 68.404 68.868 -0.066 0.000 0.879 87 T HN 0.551 nan 8.240 nan 0.000 0.467 88 Y N 0.631 120.952 120.300 0.035 0.000 2.220 88 Y HA 0.078 4.630 4.550 0.003 0.000 0.291 88 Y C 2.068 177.991 175.900 0.038 0.000 1.129 88 Y CA 0.461 58.580 58.100 0.032 0.000 1.161 88 Y CB -0.332 38.142 38.460 0.023 0.000 0.997 88 Y HN 0.073 nan 8.280 nan 0.000 0.522 89 L N 0.334 121.688 121.223 0.219 0.000 2.217 89 L HA -0.155 4.187 4.340 0.004 0.000 0.211 89 L C 2.260 179.211 176.870 0.136 0.000 1.107 89 L CA 1.593 56.525 54.840 0.154 0.000 0.783 89 L CB -0.826 41.316 42.059 0.139 0.000 0.919 89 L HN 0.384 nan 8.230 nan 0.000 0.442 90 E N -0.681 119.597 120.200 0.131 0.000 2.478 90 E HA -0.175 4.177 4.350 0.004 0.000 0.198 90 E C 1.687 178.352 176.600 0.108 0.000 1.046 90 E CA 0.560 57.040 56.400 0.133 0.000 0.870 90 E CB -0.158 29.616 29.700 0.122 0.000 0.818 90 E HN 0.443 nan 8.360 nan 0.000 0.527 91 R N 0.533 121.087 120.500 0.089 0.000 2.317 91 R HA 0.306 4.648 4.340 0.004 0.000 0.208 91 R C 0.359 176.692 176.300 0.056 0.000 0.914 91 R CA -0.022 56.118 56.100 0.067 0.000 1.060 91 R CB 0.368 30.697 30.300 0.049 0.000 1.015 91 R HN 0.188 nan 8.270 nan 0.000 0.498 92 I N 1.790 122.396 120.570 0.061 0.000 2.331 92 I HA 0.094 4.266 4.170 0.004 0.000 0.292 92 I C 0.228 176.349 176.117 0.007 0.000 0.998 92 I CA -0.394 60.925 61.300 0.032 0.000 1.267 92 I CB 1.364 39.385 38.000 0.035 0.000 1.386 92 I HN -0.004 nan 8.210 nan 0.000 0.476 93 E N 4.145 124.338 120.200 -0.011 0.000 2.338 93 E HA 0.302 4.654 4.350 0.004 0.000 0.272 93 E C 0.848 177.412 176.600 -0.060 0.000 1.029 93 E CA 0.477 56.860 56.400 -0.028 0.000 0.872 93 E CB 0.970 30.646 29.700 -0.039 0.000 1.015 93 E HN 0.956 nan 8.360 nan 0.000 0.417 94 G N 2.254 111.001 108.800 -0.089 0.000 2.218 94 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 94 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 94 G C 0.805 175.568 174.900 -0.227 0.000 0.994 94 G CA 0.081 45.104 45.100 -0.128 0.000 0.637 94 G HN 0.492 nan 8.290 nan 0.000 0.505 95 L N 0.860 121.917 121.223 -0.277 0.000 2.023 95 L HA 0.005 4.347 4.340 0.004 0.000 0.205 95 L C 2.984 179.290 176.870 -0.939 0.000 1.073 95 L CA 1.934 56.423 54.840 -0.584 0.000 0.745 95 L CB -0.668 41.149 42.059 -0.404 0.000 0.900 95 L HN 0.292 nan 8.230 nan 0.000 0.435 96 S N -0.305 115.084 115.700 -0.517 0.000 2.370 96 S HA -0.250 4.222 4.470 0.004 0.000 0.226 96 S C 1.953 176.379 174.600 -0.291 0.000 1.033 96 S CA 1.581 59.562 58.200 -0.365 0.000 1.011 96 S CB -0.192 62.869 63.200 -0.231 0.000 0.852 96 S HN 0.289 nan 8.310 nan 0.000 0.457 97 K N 1.110 121.360 120.400 -0.251 0.000 2.057 97 K HA -0.066 4.256 4.320 0.004 0.000 0.207 97 K C 2.181 178.683 176.600 -0.163 0.000 1.049 97 K CA 1.523 57.706 56.287 -0.175 0.000 0.931 97 K CB -0.220 32.199 32.500 -0.137 0.000 0.714 97 K HN 0.207 nan 8.250 nan 0.000 0.440 98 S N 0.141 115.701 115.700 -0.234 0.000 2.383 98 S HA -0.142 4.330 4.470 0.004 0.000 0.229 98 S C 1.701 176.282 174.600 -0.032 0.000 1.030 98 S CA 1.209 59.310 58.200 -0.165 0.000 1.002 98 S CB -0.384 62.682 63.200 -0.224 0.000 0.829 98 S HN 0.326 nan 8.310 nan 0.000 0.467 99 Y N 1.493 121.762 120.300 -0.053 0.000 2.200 99 Y HA 0.085 4.637 4.550 0.003 0.000 0.290 99 Y C 2.081 177.986 175.900 0.009 0.000 1.137 99 Y CA -0.136 57.961 58.100 -0.004 0.000 1.163 99 Y CB -1.008 37.402 38.460 -0.083 0.000 0.988 99 Y HN 0.174 nan 8.280 nan 0.000 0.518 100 L N -0.437 120.817 121.223 0.052 0.000 2.141 100 L HA -0.194 4.148 4.340 0.004 0.000 0.209 100 L C 2.428 179.274 176.870 -0.040 0.000 1.094 100 L CA 1.330 56.138 54.840 -0.053 0.000 0.763 100 L CB -0.387 41.604 42.059 -0.113 0.000 0.908 100 L HN 0.080 nan 8.230 nan 0.000 0.437 101 K N 0.421 120.805 120.400 -0.027 0.000 2.001 101 K HA -0.123 4.199 4.320 0.004 0.000 0.208 101 K C 2.075 178.658 176.600 -0.028 0.000 1.048 101 K CA 1.171 57.437 56.287 -0.035 0.000 0.932 101 K CB -0.124 32.351 32.500 -0.041 0.000 0.715 101 K HN 0.101 nan 8.250 nan 0.000 0.437 102 L N 0.085 121.304 121.223 -0.006 0.000 2.079 102 L HA -0.232 4.110 4.340 0.004 0.000 0.210 102 L C 2.084 178.842 176.870 -0.187 0.000 1.081 102 L CA 1.196 55.990 54.840 -0.077 0.000 0.752 102 L CB -0.358 41.672 42.059 -0.049 0.000 0.896 102 L HN 0.391 nan 8.230 nan 0.000 0.433 103 H N -0.197 118.847 119.070 -0.044 0.000 2.539 103 H HA 0.082 4.641 4.556 0.003 0.000 0.269 103 H C 0.384 175.666 175.328 -0.076 0.000 0.980 103 H CA 0.106 56.128 56.048 -0.044 0.000 1.152 103 H CB 0.358 30.078 29.762 -0.072 0.000 1.407 103 H HN 0.393 nan 8.280 nan 0.000 0.564 104 Q N 0.222 120.012 119.800 -0.016 0.000 2.451 104 Q HA -0.138 4.204 4.340 0.004 0.000 0.305 104 Q C -0.278 175.692 176.000 -0.050 0.000 1.345 104 Q CA 0.062 55.847 55.803 -0.030 0.000 0.854 104 Q CB -1.789 26.944 28.738 -0.007 0.000 1.162 104 Q HN 0.097 nan 8.270 nan 0.000 0.440 105 V N 0.843 120.648 119.914 -0.183 0.000 2.673 105 V HA 0.176 4.298 4.120 0.004 0.000 0.303 105 V C 1.188 177.232 176.094 -0.083 0.000 1.046 105 V CA 1.100 63.247 62.300 -0.256 0.000 1.126 105 V CB 0.927 32.481 31.823 -0.448 0.000 0.934 105 V HN 0.542 nan 8.190 nan 0.000 0.487 106 T N 0.693 115.241 114.554 -0.010 0.000 2.773 106 T HA 0.317 4.670 4.350 0.004 0.000 0.278 106 T C 0.821 175.535 174.700 0.024 0.000 1.011 106 T CA -0.334 61.773 62.100 0.010 0.000 1.014 106 T CB 1.372 70.260 68.868 0.034 0.000 1.293 106 T HN 0.586 nan 8.240 nan 0.000 0.554 107 N N -0.077 118.636 118.700 0.020 0.000 2.521 107 N HA -0.023 4.719 4.740 0.004 0.000 0.188 107 N C 0.875 176.406 175.510 0.035 0.000 1.146 107 N CA 0.283 53.346 53.050 0.022 0.000 0.893 107 N CB -0.314 38.181 38.487 0.012 0.000 0.975 107 N HN 0.651 nan 8.380 nan 0.000 0.451 108 K N -0.369 120.061 120.400 0.049 0.000 2.393 108 K HA 0.094 4.416 4.320 0.004 0.000 0.193 108 K C -0.463 176.182 176.600 0.075 0.000 1.026 108 K CA 0.050 56.369 56.287 0.053 0.000 1.064 108 K CB 0.380 32.914 32.500 0.056 0.000 0.833 108 K HN 0.228 nan 8.250 nan 0.000 0.521 109 D N 0.539 121.003 120.400 0.106 0.000 2.326 109 D HA 0.282 4.924 4.640 0.004 0.000 0.251 109 D C -0.325 176.068 176.300 0.155 0.000 1.023 109 D CA -0.477 53.628 54.000 0.176 0.000 0.966 109 D CB 2.115 43.094 40.800 0.297 0.000 1.156 109 D HN -0.311 nan 8.370 nan 0.000 0.494 110 V N 1.153 121.196 119.914 0.215 0.000 2.769 110 V HA 0.554 4.676 4.120 0.004 0.000 0.312 110 V C 0.144 176.486 176.094 0.414 0.000 1.061 110 V CA -0.763 61.661 62.300 0.207 0.000 0.931 110 V CB 2.149 33.984 31.823 0.021 0.000 1.010 110 V HN 0.462 nan 8.190 nan 0.000 0.433 114 I N 4.796 125.424 120.570 0.097 0.000 2.336 114 I HA 0.623 4.795 4.170 0.004 0.000 0.292 114 I C 0.199 176.339 176.117 0.038 0.000 0.991 114 I CA -0.131 61.198 61.300 0.048 0.000 1.227 114 I CB 1.724 39.724 38.000 -0.000 0.000 1.366 114 I HN 0.490 nan 8.210 nan 0.000 0.466 115 S N 4.448 120.180 115.700 0.054 0.000 2.626 115 S HA 0.361 4.833 4.470 0.004 0.000 0.275 115 S C 0.434 175.044 174.600 0.016 0.000 1.175 115 S CA -0.694 57.529 58.200 0.039 0.000 0.982 115 S CB 0.709 63.949 63.200 0.067 0.000 1.093 115 S HN 0.572 nan 8.310 nan 0.000 0.472 116 N N 2.568 121.257 118.700 -0.019 0.000 2.043 116 N HA -0.124 4.618 4.740 0.004 0.000 0.193 116 N C 2.012 177.416 175.510 -0.176 0.000 1.037 116 N CA 2.182 55.194 53.050 -0.064 0.000 0.851 116 N CB -0.436 38.006 38.487 -0.075 0.000 1.027 116 N HN 0.777 nan 8.380 nan 0.000 0.422 117 S N -1.055 114.467 115.700 -0.297 0.000 2.425 117 S HA 0.116 4.588 4.470 0.004 0.000 0.225 117 S C 1.536 176.098 174.600 -0.063 0.000 1.024 117 S CA 0.822 58.788 58.200 -0.390 0.000 0.951 117 S CB -0.407 62.552 63.200 -0.401 0.000 0.796 117 S HN 0.457 nan 8.310 nan 0.000 0.498 118 G N 2.860 111.658 108.800 -0.004 0.000 2.283 118 G HA2 -0.348 3.615 3.960 0.004 0.000 0.280 118 G HA3 -0.348 3.615 3.960 0.004 0.000 0.280 118 G C 0.738 175.684 174.900 0.077 0.000 1.029 118 G CA 0.718 45.861 45.100 0.072 0.000 0.840 118 G HN 0.835 nan 8.290 nan 0.000 0.505 119 R N -1.393 119.143 120.500 0.061 0.000 2.307 119 R HA 0.159 4.502 4.340 0.004 0.000 0.200 119 R C 0.452 176.811 176.300 0.098 0.000 0.893 119 R CA -0.010 56.137 56.100 0.079 0.000 1.042 119 R CB 0.131 30.473 30.300 0.071 0.000 1.059 119 R HN 0.303 nan 8.270 nan 0.000 0.530 120 N N 0.795 119.552 118.700 0.095 0.000 2.463 120 N HA 0.083 4.825 4.740 0.004 0.000 0.270 120 N C 0.305 175.903 175.510 0.147 0.000 1.205 120 N CA -0.037 53.080 53.050 0.111 0.000 0.974 120 N CB 1.542 40.086 38.487 0.095 0.000 1.197 120 N HN -0.081 nan 8.380 nan 0.000 0.504 121 T N 0.497 115.149 114.554 0.163 0.000 2.746 121 T HA -0.076 4.276 4.350 0.004 0.000 0.267 121 T C 1.984 176.788 174.700 0.175 0.000 1.039 121 T CA 0.950 63.196 62.100 0.243 0.000 1.142 121 T CB -0.023 68.935 68.868 0.149 0.000 0.866 121 T HN 0.205 nan 8.240 nan 0.000 0.444 122 V N 2.730 122.725 119.914 0.136 0.000 2.233 122 V HA -0.135 3.987 4.120 0.004 0.000 0.247 122 V C -0.315 175.846 176.094 0.113 0.000 1.050 122 V CA 1.950 64.325 62.300 0.125 0.000 1.010 122 V CB -1.378 30.570 31.823 0.209 0.000 0.637 122 V HN 0.414 nan 8.190 nan 0.000 0.444 123 P HA -0.070 nan 4.420 nan 0.000 0.217 123 P C 1.881 179.206 177.300 0.041 0.000 1.151 123 P CA 1.361 64.567 63.100 0.177 0.000 0.828 123 P CB -0.067 31.750 31.700 0.196 0.000 0.788 124 V N 0.494 120.396 119.914 -0.019 0.000 2.358 124 V HA -0.151 3.971 4.120 0.004 0.000 0.246 124 V C 1.951 177.818 176.094 -0.378 0.000 1.047 124 V CA 1.122 63.312 62.300 -0.184 0.000 1.035 124 V CB -1.117 30.545 31.823 -0.267 0.000 0.658 124 V HN 0.222 nan 8.190 nan 0.000 0.452 128 I N 0.991 121.295 120.570 -0.443 0.000 2.179 128 I HA -0.179 3.993 4.170 0.004 0.000 0.242 128 I C 2.312 178.283 176.117 -0.245 0.000 1.088 128 I CA 1.566 62.581 61.300 -0.476 0.000 1.357 128 I CB -0.044 37.639 38.000 -0.529 0.000 1.051 128 I HN 0.316 nan 8.210 nan 0.000 0.409 129 E N 0.337 120.419 120.200 -0.197 0.000 2.152 129 E HA -0.092 4.260 4.350 0.004 0.000 0.192 129 E C 2.361 178.893 176.600 -0.112 0.000 0.983 129 E CA 0.823 57.140 56.400 -0.137 0.000 0.818 129 E CB -0.148 29.472 29.700 -0.133 0.000 0.758 129 E HN 0.344 nan 8.360 nan 0.000 0.467 130 S N 1.051 116.684 115.700 -0.112 0.000 2.368 130 S HA -0.117 4.355 4.470 0.004 0.000 0.225 130 S C 1.931 176.500 174.600 -0.053 0.000 1.030 130 S CA 0.995 59.151 58.200 -0.074 0.000 0.999 130 S CB -0.086 63.084 63.200 -0.050 0.000 0.844 130 S HN 0.238 nan 8.310 nan 0.000 0.459 131 R N 1.294 121.756 120.500 -0.064 0.000 2.115 131 R HA -0.012 4.330 4.340 0.004 0.000 0.230 131 R C 2.154 178.432 176.300 -0.037 0.000 1.111 131 R CA 1.385 57.463 56.100 -0.036 0.000 0.976 131 R CB -0.349 29.930 30.300 -0.036 0.000 0.870 131 R HN 0.357 nan 8.270 nan 0.000 0.445 132 N N 0.963 119.629 118.700 -0.057 0.000 2.270 132 N HA -0.068 4.674 4.740 0.004 0.000 0.181 132 N C 1.496 176.984 175.510 -0.037 0.000 1.016 132 N CA 0.931 53.953 53.050 -0.047 0.000 0.870 132 N CB 0.059 38.511 38.487 -0.058 0.000 0.979 132 N HN 0.148 nan 8.380 nan 0.000 0.431 133 I N -1.060 119.484 120.570 -0.042 0.000 2.439 133 I HA 0.024 4.196 4.170 0.004 0.000 0.251 133 I C 1.384 177.490 176.117 -0.018 0.000 1.139 133 I CA 1.082 62.361 61.300 -0.034 0.000 1.438 133 I CB -0.173 37.800 38.000 -0.045 0.000 1.085 133 I HN 0.409 nan 8.210 nan 0.000 0.427 134 G N 0.740 109.532 108.800 -0.014 0.000 2.148 134 G HA2 -0.143 3.819 3.960 0.004 0.000 0.203 134 G HA3 -0.143 3.819 3.960 0.004 0.000 0.203 134 G C 0.287 175.194 174.900 0.010 0.000 0.993 134 G CA -0.143 44.957 45.100 -0.001 0.000 0.661 134 G HN 0.558 nan 8.290 nan 0.000 0.518 135 A N 0.300 123.126 122.820 0.011 0.000 2.322 135 A HA 0.670 4.992 4.320 0.004 0.000 0.269 135 A C 0.640 178.247 177.584 0.038 0.000 1.094 135 A CA -0.142 51.914 52.037 0.032 0.000 0.807 135 A CB 0.576 19.597 19.000 0.036 0.000 1.047 135 A HN 0.192 nan 8.150 nan 0.000 0.487 136 K N 0.727 121.156 120.400 0.049 0.000 2.237 136 K HA 0.415 4.737 4.320 0.004 0.000 0.270 136 K C -0.760 175.884 176.600 0.074 0.000 1.015 136 K CA -0.210 56.106 56.287 0.048 0.000 0.949 136 K CB 1.267 33.786 32.500 0.030 0.000 0.976 136 K HN 0.338 nan 8.250 nan 0.000 0.472 137 V N 4.527 124.486 119.914 0.075 0.000 2.409 137 V HA 0.390 4.512 4.120 0.004 0.000 0.291 137 V C 0.171 176.329 176.094 0.107 0.000 1.020 137 V CA -0.791 61.570 62.300 0.100 0.000 0.848 137 V CB 1.272 33.150 31.823 0.092 0.000 0.990 137 V HN 0.553 nan 8.190 nan 0.000 0.430 138 I N 4.196 124.850 120.570 0.140 0.000 2.359 138 I HA 0.739 4.911 4.170 0.004 0.000 0.294 138 I C 0.542 176.749 176.117 0.150 0.000 0.987 138 I CA -0.099 61.284 61.300 0.138 0.000 1.225 138 I CB 1.694 39.789 38.000 0.158 0.000 1.366 138 I HN 0.721 nan 8.210 nan 0.000 0.466 145 H N 0.827 119.893 119.070 -0.007 0.000 2.319 145 H HA -0.054 4.504 4.556 0.003 0.000 0.299 145 H C 2.071 177.419 175.328 0.033 0.000 1.092 145 H CA 2.252 58.310 56.048 0.016 0.000 1.302 145 H CB 0.294 30.074 29.762 0.029 0.000 1.373 145 H HN 0.144 nan 8.280 nan 0.000 0.497 146 S N -0.447 115.384 115.700 0.219 0.000 2.395 146 S HA -0.129 4.344 4.470 0.004 0.000 0.225 146 S C 2.005 176.733 174.600 0.214 0.000 1.027 146 S CA 1.041 59.356 58.200 0.192 0.000 0.965 146 S CB -0.073 63.236 63.200 0.182 0.000 0.812 146 S HN 0.523 nan 8.310 nan 0.000 0.482 147 Q N 0.219 120.075 119.800 0.093 0.000 2.226 147 Q HA -0.040 4.302 4.340 0.004 0.000 0.204 147 Q C 2.026 178.084 176.000 0.098 0.000 0.975 147 Q CA 1.033 56.888 55.803 0.086 0.000 0.866 147 Q CB -0.019 28.699 28.738 -0.033 0.000 0.915 147 Q HN 0.384 nan 8.270 nan 0.000 0.440 148 K N 0.501 120.958 120.400 0.094 0.000 2.314 148 K HA 0.025 4.347 4.320 0.004 0.000 0.198 148 K C 0.497 177.148 176.600 0.085 0.000 1.045 148 K CA 0.203 56.528 56.287 0.064 0.000 0.988 148 K CB 0.591 33.104 32.500 0.022 0.000 0.783 148 K HN 0.083 nan 8.250 nan 0.000 0.484 149 V N -0.128 119.869 119.914 0.138 0.000 2.837 149 V HA 0.376 4.499 4.120 0.004 0.000 0.310 149 V C -0.047 176.112 176.094 0.107 0.000 1.059 149 V CA -0.836 61.544 62.300 0.133 0.000 1.004 149 V CB 1.280 33.217 31.823 0.190 0.000 1.045 149 V HN 0.192 nan 8.190 nan 0.000 0.465 150 T N 0.375 114.980 114.554 0.085 0.000 2.837 150 T HA 0.469 4.821 4.350 0.004 0.000 0.285 150 T C 0.232 174.975 174.700 0.072 0.000 0.984 150 T CA -0.004 62.136 62.100 0.068 0.000 1.049 150 T CB 1.158 70.055 68.868 0.050 0.000 0.947 150 T HN 1.239 nan 8.240 nan 0.000 0.472 151 S N 1.656 117.396 115.700 0.068 0.000 2.558 151 S HA 0.110 4.582 4.470 0.004 0.000 0.288 151 S C 1.002 175.650 174.600 0.079 0.000 1.318 151 S CA -0.398 57.851 58.200 0.081 0.000 1.056 151 S CB 0.087 63.338 63.200 0.085 0.000 0.853 151 S HN 0.775 nan 8.310 nan 0.000 0.505 152 R N 1.617 122.173 120.500 0.094 0.000 2.509 152 R HA 0.147 4.490 4.340 0.004 0.000 0.300 152 R C 0.229 176.580 176.300 0.085 0.000 0.985 152 R CA -0.290 55.853 56.100 0.072 0.000 1.092 152 R CB 0.166 30.502 30.300 0.060 0.000 1.237 152 R HN 0.677 nan 8.270 nan 0.000 0.546 153 H N 1.932 121.024 119.070 0.036 0.000 2.481 153 H HA 0.065 4.623 4.556 0.003 0.000 0.339 153 H C 0.737 176.083 175.328 0.031 0.000 1.131 153 H CA 0.120 56.188 56.048 0.034 0.000 1.301 153 H CB 1.466 31.256 29.762 0.047 0.000 1.476 153 H HN 0.020 nan 8.280 nan 0.000 0.529 154 K N 1.502 121.576 120.400 -0.544 0.000 2.281 154 K HA -0.147 4.175 4.320 0.004 0.000 0.203 154 K C 1.538 178.118 176.600 -0.034 0.000 1.046 154 K CA 1.640 57.770 56.287 -0.261 0.000 0.938 154 K CB -0.033 32.283 32.500 -0.306 0.000 0.737 154 K HN 0.438 nan 8.250 nan 0.000 0.458 155 S N 0.315 116.137 115.700 0.204 0.000 2.447 155 S HA 0.010 4.482 4.470 0.004 0.000 0.233 155 S C 1.742 176.442 174.600 0.167 0.000 1.006 155 S CA 0.690 59.056 58.200 0.277 0.000 0.957 155 S CB -0.669 62.800 63.200 0.450 0.000 0.773 155 S HN 0.686 nan 8.310 nan 0.000 0.507 156 G N 0.917 109.807 108.800 0.149 0.000 2.168 156 G HA2 -0.267 3.695 3.960 0.004 0.000 0.263 156 G HA3 -0.267 3.695 3.960 0.004 0.000 0.263 156 G C 0.005 174.938 174.900 0.055 0.000 0.977 156 G CA 0.640 45.789 45.100 0.082 0.000 0.659 156 G HN 0.614 nan 8.290 nan 0.000 0.533 157 K N -0.126 120.324 120.400 0.084 0.000 2.185 157 K HA 0.601 4.923 4.320 0.004 0.000 0.240 157 K C 0.209 176.793 176.600 -0.027 0.000 0.983 157 K CA -0.747 55.510 56.287 -0.051 0.000 0.873 157 K CB 1.588 33.975 32.500 -0.188 0.000 1.118 157 K HN 0.135 nan 8.250 nan 0.000 0.441 158 K N 0.782 121.067 120.400 -0.192 0.000 2.168 158 K HA 0.159 4.482 4.320 0.004 0.000 0.239 158 K C 1.036 177.548 176.600 -0.146 0.000 0.999 158 K CA -0.620 55.583 56.287 -0.139 0.000 0.900 158 K CB 0.886 33.316 32.500 -0.117 0.000 1.111 158 K HN 0.282 nan 8.250 nan 0.000 0.452 159 L N 1.912 123.147 121.223 0.020 0.000 2.013 159 L HA -0.242 4.100 4.340 0.004 0.000 0.212 159 L C 2.205 179.128 176.870 0.088 0.000 1.073 159 L CA 1.871 56.774 54.840 0.105 0.000 0.753 159 L CB -0.730 41.407 42.059 0.129 0.000 0.890 159 L HN 0.819 nan 8.230 nan 0.000 0.432 160 Y N -0.479 119.849 120.300 0.047 0.000 2.333 160 Y HA -0.099 4.453 4.550 0.003 0.000 0.290 160 Y C 1.918 177.807 175.900 -0.018 0.000 1.144 160 Y CA 1.347 59.462 58.100 0.024 0.000 1.228 160 Y CB -1.266 37.203 38.460 0.014 0.000 0.985 160 Y HN 0.389 nan 8.280 nan 0.000 0.542 161 E N -0.909 118.945 120.200 -0.577 0.000 2.482 161 E HA -0.080 4.272 4.350 0.004 0.000 0.196 161 E C 0.211 176.515 176.600 -0.492 0.000 1.047 161 E CA 0.511 56.552 56.400 -0.599 0.000 0.869 161 E CB -0.110 29.092 29.700 -0.830 0.000 0.836 161 E HN 0.633 nan 8.360 nan 0.000 0.520 162 Y N -0.442 119.801 120.300 -0.095 0.000 2.557 162 Y HA 0.356 4.908 4.550 0.003 0.000 0.247 162 Y C 0.421 176.316 175.900 -0.009 0.000 1.164 162 Y CA -0.602 57.466 58.100 -0.053 0.000 1.218 162 Y CB 0.764 39.180 38.460 -0.074 0.000 1.210 162 Y HN -0.117 nan 8.280 nan 0.000 0.529 163 A N -0.213 122.686 122.820 0.132 0.000 2.309 163 A HA 0.322 4.644 4.320 0.004 0.000 0.298 163 A C 0.365 178.002 177.584 0.087 0.000 1.165 163 A CA -0.363 51.744 52.037 0.117 0.000 0.821 163 A CB 0.379 19.456 19.000 0.128 0.000 1.102 163 A HN 0.371 nan 8.150 nan 0.000 0.500 164 D N 0.269 120.714 120.400 0.076 0.000 2.144 164 D HA 0.070 4.712 4.640 0.004 0.000 0.200 164 D C 0.067 176.398 176.300 0.051 0.000 0.978 164 D CA 1.621 55.653 54.000 0.055 0.000 0.833 164 D CB 0.105 40.931 40.800 0.044 0.000 0.961 164 D HN 0.261 nan 8.370 nan 0.000 0.470 165 V N 0.608 120.559 119.914 0.061 0.000 2.686 165 V HA 0.338 4.460 4.120 0.004 0.000 0.306 165 V C -0.629 175.509 176.094 0.073 0.000 1.065 165 V CA -0.927 61.407 62.300 0.056 0.000 0.894 165 V CB 2.564 34.412 31.823 0.041 0.000 1.004 165 V HN -0.249 nan 8.190 nan 0.000 0.424 166 V N 5.767 125.721 119.914 0.067 0.000 2.417 166 V HA 0.520 4.642 4.120 0.004 0.000 0.291 166 V C -0.340 175.783 176.094 0.047 0.000 1.024 166 V CA -0.528 61.815 62.300 0.071 0.000 0.861 166 V CB 1.728 33.594 31.823 0.072 0.000 0.985 166 V HN 0.638 nan 8.190 nan 0.000 0.436 167 L N 4.011 125.266 121.223 0.054 0.000 2.287 167 L HA 0.518 4.860 4.340 0.004 0.000 0.287 167 L C -0.458 176.432 176.870 0.033 0.000 1.022 167 L CA -0.391 54.474 54.840 0.041 0.000 0.814 167 L CB 1.576 43.664 42.059 0.049 0.000 1.217 167 L HN 0.572 nan 8.230 nan 0.000 0.420 168 D N 2.398 122.808 120.400 0.016 0.000 2.359 168 D HA 0.064 4.706 4.640 0.004 0.000 0.230 168 D C 0.852 177.158 176.300 0.011 0.000 1.118 168 D CA -0.383 53.617 54.000 0.001 0.000 0.844 168 D CB 1.061 41.845 40.800 -0.026 0.000 1.059 168 D HN 0.514 nan 8.370 nan 0.000 0.493 169 N N 3.331 122.042 118.700 0.019 0.000 2.494 169 N HA 0.017 4.759 4.740 0.004 0.000 0.182 169 N C 1.481 176.986 175.510 -0.009 0.000 1.076 169 N CA 0.841 53.907 53.050 0.027 0.000 0.908 169 N CB -0.094 38.421 38.487 0.046 0.000 0.967 169 N HN 0.548 nan 8.380 nan 0.000 0.449 170 G N -1.079 107.708 108.800 -0.022 0.000 2.184 170 G HA2 -0.268 3.695 3.960 0.004 0.000 0.264 170 G HA3 -0.268 3.695 3.960 0.004 0.000 0.264 170 G C 0.311 175.181 174.900 -0.051 0.000 0.975 170 G CA 0.374 45.441 45.100 -0.056 0.000 0.642 170 G HN 0.878 nan 8.290 nan 0.000 0.536 171 A N 1.515 124.333 122.820 -0.003 0.000 2.511 171 A HA 0.573 4.895 4.320 0.004 0.000 0.242 171 A C -0.796 176.822 177.584 0.056 0.000 1.069 171 A CA -0.048 52.013 52.037 0.040 0.000 0.763 171 A CB 0.262 19.318 19.000 0.094 0.000 1.001 171 A HN 0.323 nan 8.150 nan 0.000 0.498 172 P HA 0.148 nan 4.420 nan 0.000 0.272 172 P C -0.132 177.192 177.300 0.039 0.000 1.240 172 P CA -0.294 62.839 63.100 0.054 0.000 0.791 172 P CB 0.342 32.102 31.700 0.101 0.000 0.978 173 V N 1.266 121.153 119.914 -0.046 0.000 2.625 173 V HA 0.154 4.277 4.120 0.004 0.000 0.305 173 V C 1.877 177.841 176.094 -0.217 0.000 1.055 173 V CA 2.176 64.331 62.300 -0.242 0.000 1.209 173 V CB -0.825 30.849 31.823 -0.248 0.000 0.877 173 V HN 1.111 nan 8.190 nan 0.000 0.489 174 G N 3.900 112.520 108.800 -0.300 0.000 2.279 174 G HA2 -0.252 3.710 3.960 0.004 0.000 0.223 174 G HA3 -0.252 3.710 3.960 0.004 0.000 0.223 174 G C 0.427 175.383 174.900 0.092 0.000 1.015 174 G CA 0.731 45.783 45.100 -0.081 0.000 0.621 174 G HN 1.117 nan 8.290 nan 0.000 0.506 175 D N -0.631 119.854 120.400 0.142 0.000 2.983 175 D HA 0.035 4.677 4.640 0.004 0.000 0.225 175 D C 0.369 176.769 176.300 0.167 0.000 1.174 175 D CA 2.402 56.504 54.000 0.170 0.000 0.831 175 D CB -1.402 39.495 40.800 0.162 0.000 1.104 175 D HN 1.927 nan 8.370 nan 0.000 0.421 176 A N -0.678 122.240 122.820 0.164 0.000 2.872 176 A HA 0.684 5.006 4.320 0.004 0.000 0.305 176 A C 0.944 178.674 177.584 0.243 0.000 1.171 176 A CA 0.118 52.273 52.037 0.197 0.000 0.782 176 A CB 1.026 20.112 19.000 0.143 0.000 1.329 176 A HN 0.331 nan 8.150 nan 0.000 0.432 177 G N 0.005 109.010 108.800 0.341 0.000 3.228 177 G HA2 0.368 4.330 3.960 0.004 0.000 0.245 177 G HA3 0.368 4.330 3.960 0.004 0.000 0.245 177 G C -0.057 174.944 174.900 0.169 0.000 1.051 177 G CA -0.070 45.256 45.100 0.377 0.000 0.809 177 G HN 0.527 nan 8.290 nan 0.000 0.531 178 F N 2.151 121.913 119.950 -0.314 0.000 2.424 178 F HA 0.483 5.012 4.527 0.003 0.000 0.356 178 F C 0.412 176.027 175.800 -0.307 0.000 1.110 178 F CA -0.990 56.642 58.000 -0.614 0.000 1.161 178 F CB 1.154 39.757 39.000 -0.662 0.000 1.115 178 F HN 0.016 nan 8.300 nan 0.000 0.507 179 Q N 6.268 125.481 119.800 -0.978 0.000 2.274 179 Q HA 0.341 4.683 4.340 0.004 0.000 0.256 179 Q C -0.816 174.693 176.000 -0.819 0.000 0.927 179 Q CA -0.983 54.216 55.803 -1.006 0.000 0.939 179 Q CB 0.877 29.040 28.738 -0.958 0.000 1.201 179 Q HN 0.508 nan 8.270 nan 0.000 0.426 180 I N 3.296 123.578 120.570 -0.480 0.000 2.496 180 I HA 0.116 4.288 4.170 0.004 0.000 0.285 180 I C 0.586 176.563 176.117 -0.234 0.000 1.080 180 I CA -0.122 61.046 61.300 -0.219 0.000 1.404 180 I CB 0.057 37.995 38.000 -0.103 0.000 1.403 180 I HN 0.717 nan 8.210 nan 0.000 0.539 181 A N 6.609 129.338 122.820 -0.151 0.000 2.584 181 A HA 0.012 4.334 4.320 0.004 0.000 0.239 181 A C 0.982 178.508 177.584 -0.096 0.000 1.043 181 A CA 0.178 52.144 52.037 -0.119 0.000 0.756 181 A CB -0.475 18.495 19.000 -0.049 0.000 0.963 181 A HN 0.873 nan 8.150 nan 0.000 0.511 182 N N -0.573 118.069 118.700 -0.097 0.000 2.780 182 N HA -0.171 4.571 4.740 0.004 0.000 0.248 182 N C -0.093 175.374 175.510 -0.072 0.000 1.102 182 N CA 1.485 54.493 53.050 -0.069 0.000 0.697 182 N CB -1.691 36.770 38.487 -0.044 0.000 1.028 182 N HN 1.590 nan 8.380 nan 0.000 0.554 183 S N -2.086 113.551 115.700 -0.106 0.000 2.636 183 S HA 0.536 5.008 4.470 0.004 0.000 0.268 183 S C -0.366 174.152 174.600 -0.136 0.000 1.159 183 S CA -0.757 57.383 58.200 -0.100 0.000 0.815 183 S CB 1.937 65.079 63.200 -0.097 0.000 1.130 183 S HN -0.112 nan 8.310 nan 0.000 0.471 184 E N 0.686 120.836 120.200 -0.084 0.000 2.496 184 E HA 0.420 4.772 4.350 0.004 0.000 0.202 184 E C -0.516 176.073 176.600 -0.018 0.000 1.021 184 E CA -0.121 56.259 56.400 -0.034 0.000 1.015 184 E CB -0.042 29.694 29.700 0.059 0.000 1.102 184 E HN 0.594 nan 8.360 nan 0.000 0.452 185 I N 0.993 121.476 120.570 -0.144 0.000 2.365 185 I HA 0.166 4.338 4.170 0.004 0.000 0.291 185 I C -0.432 175.525 176.117 -0.267 0.000 1.004 185 I CA -0.583 60.666 61.300 -0.085 0.000 1.311 185 I CB 0.545 38.511 38.000 -0.055 0.000 1.401 185 I HN -0.093 nan 8.210 nan 0.000 0.491 186 Y N 4.316 124.601 120.300 -0.024 0.000 2.409 186 Y HA 0.598 5.150 4.550 0.003 0.000 0.343 186 Y C 0.331 176.237 175.900 0.010 0.000 0.973 186 Y CA -0.234 57.854 58.100 -0.021 0.000 1.064 186 Y CB 2.161 40.611 38.460 -0.018 0.000 1.207 186 Y HN 0.557 nan 8.280 nan 0.000 0.452 187 S N 0.339 116.135 115.700 0.160 0.000 2.929 187 S HA 0.623 5.096 4.470 0.004 0.000 0.311 187 S C -0.110 174.562 174.600 0.121 0.000 1.213 187 S CA -0.164 58.098 58.200 0.103 0.000 0.908 187 S CB 1.065 64.278 63.200 0.022 0.000 1.287 187 S HN 1.440 nan 8.310 nan 0.000 0.594 188 G N 0.909 109.723 108.800 0.024 0.000 2.298 188 G HA2 0.066 4.029 3.960 0.004 0.000 0.287 188 G HA3 0.066 4.029 3.960 0.004 0.000 0.287 188 G C 0.270 175.378 174.900 0.346 0.000 1.075 188 G CA 0.302 45.431 45.100 0.047 0.000 0.960 188 G HN 1.406 nan 8.290 nan 0.000 0.502 189 A N 0.029 122.984 122.820 0.225 0.000 2.567 189 A HA 0.552 4.874 4.320 0.004 0.000 0.240 189 A C 1.613 179.375 177.584 0.296 0.000 1.053 189 A CA 1.593 53.771 52.037 0.234 0.000 0.755 189 A CB 0.212 19.276 19.000 0.108 0.000 0.978 189 A HN 1.819 nan 8.150 nan 0.000 0.507 190 T N -1.140 113.594 114.554 0.299 0.000 3.023 190 T HA 0.039 4.391 4.350 0.004 0.000 0.253 190 T C 1.604 176.419 174.700 0.193 0.000 1.038 190 T CA 0.724 63.005 62.100 0.301 0.000 0.962 190 T CB -0.336 68.659 68.868 0.211 0.000 1.018 190 T HN 1.053 nan 8.240 nan 0.000 0.521 191 S N 1.942 117.731 115.700 0.147 0.000 2.402 191 S HA -0.128 4.344 4.470 0.004 0.000 0.229 191 S C 1.470 176.133 174.600 0.104 0.000 1.021 191 S CA 1.022 59.285 58.200 0.106 0.000 0.974 191 S CB -0.415 62.839 63.200 0.089 0.000 0.800 191 S HN 0.440 nan 8.310 nan 0.000 0.484 192 D N 1.773 122.239 120.400 0.110 0.000 2.216 192 D HA 0.049 4.691 4.640 0.004 0.000 0.208 192 D C 2.475 178.853 176.300 0.130 0.000 0.960 192 D CA 1.320 55.377 54.000 0.096 0.000 0.861 192 D CB -0.399 40.444 40.800 0.072 0.000 0.985 192 D HN 0.616 nan 8.370 nan 0.000 0.493 193 S N 1.597 117.404 115.700 0.179 0.000 2.351 193 S HA -0.144 4.328 4.470 0.004 0.000 0.220 193 S C 2.124 176.886 174.600 0.271 0.000 1.035 193 S CA 0.730 59.071 58.200 0.235 0.000 1.031 193 S CB -0.470 62.924 63.200 0.324 0.000 0.928 193 S HN 0.103 nan 8.310 nan 0.000 0.433 194 I N 2.890 123.611 120.570 0.252 0.000 2.226 194 I HA -0.071 4.101 4.170 0.004 0.000 0.245 194 I C 2.890 179.139 176.117 0.222 0.000 1.100 194 I CA 1.508 62.924 61.300 0.193 0.000 1.374 194 I CB -2.317 35.707 38.000 0.040 0.000 1.057 194 I HN 0.478 nan 8.210 nan 0.000 0.413 195 G N 0.190 109.081 108.800 0.151 0.000 2.442 195 G HA2 -0.247 3.715 3.960 0.004 0.000 0.219 195 G HA3 -0.247 3.715 3.960 0.004 0.000 0.219 195 G C 1.827 176.789 174.900 0.103 0.000 1.141 195 G CA 1.020 46.185 45.100 0.109 0.000 0.763 195 G HN 0.399 nan 8.290 nan 0.000 0.554 196 C N -0.248 119.127 119.300 0.124 0.000 2.440 196 C HA 0.071 4.533 4.460 0.004 0.000 0.278 196 C C 2.420 177.484 174.990 0.123 0.000 1.295 196 C CA 0.571 59.651 59.018 0.104 0.000 1.738 196 C CB -1.170 26.633 27.740 0.105 0.000 1.987 196 C HN 0.508 nan 8.230 nan 0.000 0.492 197 F N 1.564 121.551 119.950 0.062 0.000 2.126 197 F HA -0.130 4.399 4.527 0.003 0.000 0.299 197 F C 2.007 177.832 175.800 0.043 0.000 1.096 197 F CA 1.645 59.678 58.000 0.056 0.000 1.255 197 F CB -0.521 38.517 39.000 0.062 0.000 0.997 197 F HN 0.113 nan 8.300 nan 0.000 0.479 198 L N -0.006 121.133 121.223 -0.140 0.000 2.093 198 L HA -0.127 4.215 4.340 0.004 0.000 0.208 198 L C 2.846 179.611 176.870 -0.174 0.000 1.085 198 L CA 1.055 55.755 54.840 -0.234 0.000 0.755 198 L CB -1.156 40.906 42.059 0.005 0.000 0.904 198 L HN 0.278 nan 8.230 nan 0.000 0.435 199 A N -0.732 122.047 122.820 -0.068 0.000 1.902 199 A HA -0.208 4.114 4.320 0.004 0.000 0.217 199 A C 2.261 179.826 177.584 -0.032 0.000 1.181 199 A CA 1.262 53.292 52.037 -0.011 0.000 0.623 199 A CB -0.338 18.672 19.000 0.016 0.000 0.818 199 A HN 0.376 nan 8.150 nan 0.000 0.443 200 Q N -0.581 119.170 119.800 -0.082 0.000 2.119 200 Q HA -0.079 4.263 4.340 0.004 0.000 0.201 200 Q C 2.424 178.342 176.000 -0.137 0.000 0.972 200 Q CA 1.516 57.273 55.803 -0.075 0.000 0.847 200 Q CB -0.673 28.033 28.738 -0.053 0.000 0.903 200 Q HN 0.657 nan 8.270 nan 0.000 0.433 201 A N 0.845 123.485 122.820 -0.300 0.000 1.972 201 A HA -0.156 4.166 4.320 0.004 0.000 0.219 201 A C 2.116 179.607 177.584 -0.156 0.000 1.169 201 A CA 1.165 53.020 52.037 -0.303 0.000 0.635 201 A CB -0.530 18.146 19.000 -0.539 0.000 0.810 201 A HN 0.316 nan 8.150 nan 0.000 0.446 202 L N -0.187 120.971 121.223 -0.109 0.000 2.005 202 L HA -0.099 4.243 4.340 0.004 0.000 0.207 202 L C 2.116 178.974 176.870 -0.019 0.000 1.072 202 L CA 1.664 56.477 54.840 -0.044 0.000 0.744 202 L CB -0.422 41.651 42.059 0.023 0.000 0.895 202 L HN 0.305 nan 8.230 nan 0.000 0.433 203 I N -0.898 119.686 120.570 0.023 0.000 2.226 203 I HA -0.231 3.942 4.170 0.004 0.000 0.245 203 I C 2.617 178.741 176.117 0.012 0.000 1.100 203 I CA 1.168 62.496 61.300 0.047 0.000 1.374 203 I CB -1.264 36.785 38.000 0.082 0.000 1.057 203 I HN 0.103 nan 8.210 nan 0.000 0.413 204 V N 0.793 120.703 119.914 -0.008 0.000 2.407 204 V HA -0.264 3.859 4.120 0.004 0.000 0.248 204 V C 2.590 178.687 176.094 0.005 0.000 1.055 204 V CA 1.979 64.279 62.300 0.001 0.000 1.049 204 V CB -0.572 31.243 31.823 -0.014 0.000 0.662 204 V HN 0.357 nan 8.190 nan 0.000 0.455 205 E N -0.042 120.135 120.200 -0.037 0.000 2.107 205 E HA -0.153 4.199 4.350 0.004 0.000 0.191 205 E C 2.185 178.753 176.600 -0.054 0.000 0.982 205 E CA 1.692 58.054 56.400 -0.062 0.000 0.809 205 E CB -0.301 29.338 29.700 -0.102 0.000 0.756 205 E HN 0.573 nan 8.360 nan 0.000 0.459 206 T N 0.712 115.227 114.554 -0.065 0.000 2.737 206 T HA -0.085 4.267 4.350 0.004 0.000 0.265 206 T C 1.767 176.435 174.700 -0.053 0.000 1.038 206 T CA 1.256 63.298 62.100 -0.096 0.000 1.144 206 T CB -0.244 68.564 68.868 -0.100 0.000 0.866 206 T HN 0.134 nan 8.240 nan 0.000 0.434 207 L N 0.026 121.245 121.223 -0.006 0.000 2.083 207 L HA -0.142 4.200 4.340 0.004 0.000 0.209 207 L C 2.498 179.388 176.870 0.034 0.000 1.083 207 L CA 1.575 56.426 54.840 0.017 0.000 0.752 207 L CB -0.559 41.518 42.059 0.029 0.000 0.899 207 L HN 0.399 nan 8.230 nan 0.000 0.433 208 H N 0.079 119.122 119.070 -0.045 0.000 2.357 208 H HA -0.129 4.429 4.556 0.004 0.000 0.301 208 H C 2.288 177.584 175.328 -0.052 0.000 1.082 208 H CA 1.526 57.550 56.048 -0.040 0.000 1.342 208 H CB 0.148 29.883 29.762 -0.045 0.000 1.389 208 H HN 0.147 nan 8.280 nan 0.000 0.511 209 L N -0.128 121.146 121.223 0.084 0.000 2.056 209 L HA -0.169 4.173 4.340 0.004 0.000 0.207 209 L C 2.392 179.242 176.870 -0.034 0.000 1.078 209 L CA 0.872 55.704 54.840 -0.014 0.000 0.749 209 L CB -0.311 41.635 42.059 -0.188 0.000 0.901 209 L HN 0.355 nan 8.230 nan 0.000 0.433 210 L N -1.125 120.074 121.223 -0.041 0.000 2.046 210 L HA -0.194 4.148 4.340 0.004 0.000 0.208 210 L C 2.497 179.405 176.870 0.063 0.000 1.077 210 L CA 0.868 55.705 54.840 -0.005 0.000 0.747 210 L CB -0.506 41.555 42.059 0.003 0.000 0.896 210 L HN 0.051 nan 8.230 nan 0.000 0.432 211 V N -0.620 119.299 119.914 0.008 0.000 2.407 211 V HA -0.297 3.825 4.120 0.004 0.000 0.248 211 V C 2.386 178.451 176.094 -0.048 0.000 1.055 211 V CA 1.577 63.862 62.300 -0.024 0.000 1.049 211 V CB -0.525 31.241 31.823 -0.094 0.000 0.662 211 V HN 0.487 nan 8.190 nan 0.000 0.455 212 Q N -0.690 119.060 119.800 -0.082 0.000 2.291 212 Q HA -0.236 4.106 4.340 0.004 0.000 0.206 212 Q C 2.014 178.013 176.000 -0.001 0.000 0.976 212 Q CA 1.349 57.118 55.803 -0.057 0.000 0.875 212 Q CB -0.033 28.693 28.738 -0.020 0.000 0.927 212 Q HN 0.658 nan 8.270 nan 0.000 0.450 213 Q N -1.827 117.988 119.800 0.024 0.000 2.282 213 Q HA 0.137 4.479 4.340 0.004 0.000 0.206 213 Q C 0.528 176.573 176.000 0.075 0.000 0.878 213 Q CA 0.345 56.178 55.803 0.050 0.000 0.944 213 Q CB 1.195 29.964 28.738 0.052 0.000 1.100 213 Q HN 0.473 nan 8.270 nan 0.000 0.509 214 G N 0.802 109.641 108.800 0.066 0.000 2.141 214 G HA2 -0.307 3.655 3.960 0.004 0.000 0.242 214 G HA3 -0.307 3.655 3.960 0.004 0.000 0.242 214 G C -0.251 174.697 174.900 0.080 0.000 0.982 214 G CA -0.199 44.932 45.100 0.052 0.000 0.662 214 G HN 0.375 nan 8.290 nan 0.000 0.527 215 F N 1.748 121.685 119.950 -0.021 0.000 2.427 215 F HA 0.548 5.077 4.527 0.003 0.000 0.352 215 F C 0.679 176.463 175.800 -0.027 0.000 1.100 215 F CA -0.385 57.605 58.000 -0.018 0.000 1.191 215 F CB 0.773 39.761 39.000 -0.019 0.000 1.128 215 F HN 0.132 nan 8.300 nan 0.000 0.533 216 E N 7.546 127.528 120.200 -0.364 0.000 2.028 216 E HA 0.245 4.597 4.350 0.004 0.000 0.266 216 E C -2.304 174.166 176.600 -0.216 0.000 0.962 216 E CA -2.002 54.276 56.400 -0.204 0.000 0.784 216 E CB 0.534 30.120 29.700 -0.190 0.000 1.114 216 E HN 0.307 nan 8.360 nan 0.000 0.414 217 P HA 0.202 nan 4.420 nan 0.000 0.284 217 P C -2.598 174.672 177.300 -0.050 0.000 1.253 217 P CA -2.033 61.148 63.100 0.135 0.000 0.800 217 P CB 0.353 32.177 31.700 0.207 0.000 0.961 218 P HA 0.097 nan 4.420 nan 0.000 0.269 218 P C -0.859 176.271 177.300 -0.283 0.000 1.252 218 P CA 0.196 63.084 63.100 -0.353 0.000 0.780 218 P CB 0.302 31.447 31.700 -0.925 0.000 0.829 219 V N 5.347 125.194 119.914 -0.111 0.000 2.525 219 V HA 0.245 4.367 4.120 0.004 0.000 0.299 219 V C 0.075 176.193 176.094 0.040 0.000 1.034 219 V CA -0.713 61.544 62.300 -0.072 0.000 0.863 219 V CB 1.061 32.893 31.823 0.015 0.000 0.999 219 V HN 0.278 nan 8.190 nan 0.000 0.423 220 F N 3.496 123.534 119.950 0.147 0.000 2.602 220 F HA 0.172 4.701 4.527 0.004 0.000 0.385 220 F C 1.146 177.022 175.800 0.126 0.000 1.063 220 F CA 0.226 58.319 58.000 0.156 0.000 1.233 220 F CB 0.234 39.278 39.000 0.074 0.000 1.067 220 F HN 0.350 nan 8.300 nan 0.000 0.564 221 K N 2.188 122.797 120.400 0.347 0.000 2.174 221 K HA 0.353 4.675 4.320 0.004 0.000 0.275 221 K C 0.072 176.758 176.600 0.143 0.000 1.015 221 K CA -0.673 55.714 56.287 0.167 0.000 0.933 221 K CB 1.012 33.561 32.500 0.082 0.000 1.025 221 K HN 0.667 nan 8.250 nan 0.000 0.463 222 S N 0.702 116.450 115.700 0.079 0.000 2.565 222 S HA 0.118 4.590 4.470 0.004 0.000 0.276 222 S C 1.511 176.132 174.600 0.036 0.000 1.326 222 S CA -0.152 58.078 58.200 0.050 0.000 1.045 222 S CB 1.352 64.572 63.200 0.034 0.000 0.918 222 S HN 0.787 nan 8.310 nan 0.000 0.505 223 S N 2.650 118.364 115.700 0.023 0.000 2.400 223 S HA -0.275 4.197 4.470 0.004 0.000 0.234 223 S C 1.801 176.409 174.600 0.013 0.000 1.049 223 S CA 2.004 60.213 58.200 0.016 0.000 1.039 223 S CB -1.068 62.132 63.200 -0.000 0.000 0.856 223 S HN 0.964 nan 8.310 nan 0.000 0.465 224 N N 1.200 119.906 118.700 0.009 0.000 2.515 224 N HA 0.006 4.748 4.740 0.004 0.000 0.185 224 N C 0.583 176.095 175.510 0.003 0.000 1.109 224 N CA 0.957 54.009 53.050 0.005 0.000 0.903 224 N CB -0.740 37.749 38.487 0.003 0.000 0.969 224 N HN 0.573 nan 8.380 nan 0.000 0.450 225 V N -1.344 118.573 119.914 0.004 0.000 2.785 225 V HA 0.302 4.425 4.120 0.004 0.000 0.300 225 V C -0.079 176.014 176.094 -0.003 0.000 1.062 225 V CA -1.039 61.257 62.300 -0.007 0.000 1.029 225 V CB 1.060 32.870 31.823 -0.020 0.000 1.024 225 V HN -0.101 nan 8.190 nan 0.000 0.477 226 D N 3.166 123.560 120.400 -0.010 0.000 2.371 226 D HA 0.402 5.044 4.640 0.004 0.000 0.256 226 D C 1.192 177.492 176.300 0.001 0.000 1.193 226 D CA 1.679 55.677 54.000 -0.004 0.000 0.881 226 D CB 1.054 41.850 40.800 -0.007 0.000 1.143 226 D HN 1.396 nan 8.370 nan 0.000 0.473 227 G N 2.431 111.243 108.800 0.021 0.000 2.132 227 G HA2 -0.334 3.628 3.960 0.004 0.000 0.234 227 G HA3 -0.334 3.628 3.960 0.004 0.000 0.234 227 G C 1.220 176.170 174.900 0.084 0.000 0.989 227 G CA 0.538 45.665 45.100 0.045 0.000 0.676 227 G HN 0.656 nan 8.290 nan 0.000 0.522 228 A N 0.247 123.109 122.820 0.070 0.000 1.903 228 A HA -0.115 4.208 4.320 0.004 0.000 0.219 228 A C 2.073 179.761 177.584 0.174 0.000 1.191 228 A CA 2.543 54.649 52.037 0.115 0.000 0.638 228 A CB -0.390 18.657 19.000 0.079 0.000 0.823 228 A HN 0.437 nan 8.150 nan 0.000 0.451 229 D N -0.593 119.874 120.400 0.111 0.000 2.123 229 D HA -0.035 4.607 4.640 0.004 0.000 0.200 229 D C 1.890 178.251 176.300 0.103 0.000 0.976 229 D CA 1.066 55.118 54.000 0.088 0.000 0.831 229 D CB -0.261 40.564 40.800 0.040 0.000 0.974 229 D HN 0.364 nan 8.370 nan 0.000 0.469 230 L N -0.215 121.073 121.223 0.109 0.000 2.109 230 L HA -0.128 4.214 4.340 0.004 0.000 0.207 230 L C 2.355 179.305 176.870 0.132 0.000 1.086 230 L CA 0.963 55.862 54.840 0.099 0.000 0.760 230 L CB -0.747 41.363 42.059 0.084 0.000 0.910 230 L HN 0.057 nan 8.230 nan 0.000 0.437 231 Y N 0.648 120.984 120.300 0.060 0.000 2.200 231 Y HA -0.214 4.338 4.550 0.003 0.000 0.290 231 Y C 2.392 178.356 175.900 0.108 0.000 1.137 231 Y CA 1.526 59.666 58.100 0.066 0.000 1.163 231 Y CB -0.141 38.347 38.460 0.046 0.000 0.988 231 Y HN 0.205 nan 8.280 nan 0.000 0.518 232 N N 0.527 119.353 118.700 0.210 0.000 2.244 232 N HA -0.157 4.585 4.740 0.004 0.000 0.183 232 N C 1.228 176.863 175.510 0.209 0.000 1.016 232 N CA 1.526 54.731 53.050 0.257 0.000 0.866 232 N CB -0.384 38.314 38.487 0.352 0.000 0.980 232 N HN 0.486 nan 8.380 nan 0.000 0.430 233 D N 0.056 120.532 120.400 0.126 0.000 2.183 233 D HA -0.096 4.547 4.640 0.004 0.000 0.203 233 D C 1.823 178.203 176.300 0.134 0.000 0.969 233 D CA 0.606 54.682 54.000 0.127 0.000 0.842 233 D CB -0.022 40.819 40.800 0.067 0.000 0.957 233 D HN 0.099 nan 8.370 nan 0.000 0.484 234 K N 1.051 121.471 120.400 0.033 0.000 2.025 234 K HA -0.074 4.248 4.320 0.004 0.000 0.207 234 K C 2.358 178.941 176.600 -0.029 0.000 1.049 234 K CA 0.944 57.220 56.287 -0.018 0.000 0.933 234 K CB -0.661 31.791 32.500 -0.079 0.000 0.714 234 K HN 0.499 nan 8.250 nan 0.000 0.438 235 I N -2.454 118.045 120.570 -0.119 0.000 2.716 235 I HA 0.166 4.338 4.170 0.004 0.000 0.259 235 I C 2.178 178.361 176.117 0.110 0.000 1.172 235 I CA 1.087 62.351 61.300 -0.060 0.000 1.478 235 I CB -0.494 37.259 38.000 -0.412 0.000 1.104 235 I HN 0.180 nan 8.210 nan 0.000 0.439 236 F N 3.292 123.300 119.950 0.098 0.000 2.046 236 F HA -0.236 4.293 4.527 0.003 0.000 0.297 236 F C 2.231 178.123 175.800 0.154 0.000 1.123 236 F CA 2.016 60.148 58.000 0.221 0.000 1.199 236 F CB -0.616 38.505 39.000 0.201 0.000 0.972 236 F HN 0.050 nan 8.300 nan 0.000 0.474 237 N N 0.504 119.297 118.700 0.156 0.000 2.149 237 N HA -0.223 4.519 4.740 0.004 0.000 0.188 237 N C 1.861 177.311 175.510 -0.100 0.000 1.019 237 N CA 1.672 54.745 53.050 0.037 0.000 0.857 237 N CB -0.553 38.002 38.487 0.114 0.000 0.997 237 N HN 0.593 nan 8.380 nan 0.000 0.426 238 E N -1.708 118.411 120.200 -0.134 0.000 2.318 238 E HA -0.050 4.302 4.350 0.004 0.000 0.193 238 E C 0.584 176.892 176.600 -0.488 0.000 0.998 238 E CA 0.559 56.751 56.400 -0.347 0.000 0.859 238 E CB 0.251 29.653 29.700 -0.497 0.000 0.812 238 E HN 0.375 nan 8.360 nan 0.000 0.492 239 Y N -1.253 118.979 120.300 -0.114 0.000 2.652 239 Y HA 0.187 4.739 4.550 0.003 0.000 0.274 239 Y C 0.385 176.241 175.900 -0.072 0.000 1.148 239 Y CA -0.290 57.759 58.100 -0.085 0.000 1.219 239 Y CB 0.799 39.199 38.460 -0.100 0.000 1.337 239 Y HN -0.260 nan 8.280 nan 0.000 0.490 240 V N 2.967 122.879 119.914 -0.003 0.000 2.479 240 V HA 0.059 4.181 4.120 0.004 0.000 0.281 240 V C -0.041 176.122 176.094 0.115 0.000 1.031 240 V CA -0.079 62.236 62.300 0.025 0.000 1.038 240 V CB 0.657 32.372 31.823 -0.181 0.000 0.981 240 V HN 0.089 nan 8.190 nan 0.000 0.478 241 K N 5.530 126.069 120.400 0.232 0.000 2.376 241 K HA 0.522 4.845 4.320 0.004 0.000 0.257 241 K C -0.869 175.981 176.600 0.415 0.000 0.939 241 K CA -0.733 55.687 56.287 0.222 0.000 0.809 241 K CB 1.416 33.985 32.500 0.115 0.000 1.121 241 K HN 0.759 nan 8.250 nan 0.000 0.425 242 W N 0.000 121.421 121.300 0.201 0.000 2.388 242 W HA 0.000 4.662 4.660 0.003 0.000 0.303 242 W CA 0.000 57.510 57.345 0.275 0.000 1.226 242 W CB 0.000 29.657 29.460 0.328 0.000 1.126 242 W HN 0.000 nan 8.180 nan 0.000 0.535