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 3fki_1_D DATA FIRST_RESID 4 DATA SEQUENCE STSTFQTRRR RLKKVEEEEN AATLQLGQEF QLKQINHQGE EEELIALNLS DATA SEQUENCE EARLVIKEAL VERRRAFKRS QKKXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXETREKEL ESIDVLLEQT TGGNNKDLKN TMQYLTNFSR DATA SEQUENCE FRDQETVGAV IQLLKSTGLH PFEVAQLGSL ACDTADEAKT LIPSLNNKIS DATA SEQUENCE DDELERILKE LSNLETLY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.210 63.200 0.017 0.000 0.593 5 T N 1.906 116.478 114.554 0.030 0.000 3.266 5 T HA 0.271 4.621 4.350 0.000 0.000 0.215 5 T C 1.563 176.290 174.700 0.044 0.000 0.957 5 T CA 2.483 64.605 62.100 0.036 0.000 1.730 5 T CB -0.492 68.399 68.868 0.039 0.000 1.427 5 T HN 1.278 nan 8.240 nan 0.000 0.445 6 S N 0.416 116.146 115.700 0.050 0.000 4.050 6 S HA -0.227 4.243 4.470 0.000 0.000 0.602 6 S C 0.537 175.187 174.600 0.084 0.000 2.030 6 S CA 1.695 59.931 58.200 0.060 0.000 4.208 6 S CB -2.844 60.382 63.200 0.043 0.000 0.290 6 S HN 2.071 nan 8.310 nan 0.000 0.615 7 T N 0.503 115.108 114.554 0.085 0.000 0.541 7 T HA 0.266 4.617 4.350 0.000 0.000 0.774 7 T C -0.402 174.442 174.700 0.241 0.000 0.992 7 T CA 0.807 62.978 62.100 0.118 0.000 4.077 7 T CB -1.769 67.163 68.868 0.106 0.000 2.303 7 T HN 2.420 nan 8.240 nan 0.000 0.398 8 F N 1.809 121.766 119.950 0.013 0.000 2.185 8 F HA 0.001 4.529 4.527 0.000 0.000 0.318 8 F C 0.651 176.429 175.800 -0.036 0.000 1.100 8 F CA 0.888 58.890 58.000 0.004 0.000 0.910 8 F CB -0.654 38.347 39.000 0.002 0.000 4.126 8 F HN 1.150 nan 8.300 nan 0.000 0.142 9 Q N 1.180 120.292 119.800 -1.147 0.000 2.217 9 Q HA -0.258 4.082 4.340 0.000 0.000 0.170 9 Q C 0.210 175.971 176.000 -0.399 0.000 0.597 9 Q CA 1.742 56.983 55.803 -0.936 0.000 1.426 9 Q CB -1.299 26.836 28.738 -1.005 0.000 1.504 9 Q HN 1.510 nan 8.270 nan 0.000 0.860 10 T N 0.267 114.669 114.554 -0.254 0.000 2.666 10 T HA 0.091 4.442 4.350 0.000 0.000 0.265 10 T C 0.582 175.210 174.700 -0.120 0.000 1.009 10 T CA 0.035 62.051 62.100 -0.139 0.000 1.238 10 T CB 0.547 69.369 68.868 -0.076 0.000 0.969 10 T HN 0.177 nan 8.240 nan 0.000 0.515 11 R N 3.013 123.448 120.500 -0.108 0.000 2.225 11 R HA 0.431 4.771 4.340 0.000 0.000 0.139 11 R C 0.550 176.816 176.300 -0.057 0.000 0.745 11 R CA -0.542 55.508 56.100 -0.083 0.000 1.634 11 R CB 0.196 30.448 30.300 -0.079 0.000 1.019 11 R HN 0.634 nan 8.270 nan 0.000 0.629 12 R N 1.139 121.611 120.500 -0.046 0.000 2.407 12 R HA 0.307 4.647 4.340 0.000 0.000 0.298 12 R C -0.474 175.808 176.300 -0.029 0.000 1.166 12 R CA -0.287 55.793 56.100 -0.034 0.000 1.006 12 R CB 1.363 31.646 30.300 -0.028 0.000 1.145 12 R HN 0.196 nan 8.270 nan 0.000 0.538 13 R N 2.585 123.069 120.500 -0.027 0.000 3.268 13 R HA 0.121 4.461 4.340 0.000 0.000 0.217 13 R C -0.173 176.116 176.300 -0.018 0.000 1.568 13 R CA -0.171 55.915 56.100 -0.023 0.000 1.322 13 R CB 0.209 30.496 30.300 -0.022 0.000 1.280 13 R HN 0.174 nan 8.270 nan 0.000 0.667 14 R N 3.290 123.780 120.500 -0.017 0.000 2.459 14 R HA 0.029 4.370 4.340 0.000 0.000 0.301 14 R C 0.580 176.873 176.300 -0.012 0.000 1.286 14 R CA 0.103 56.194 56.100 -0.013 0.000 1.046 14 R CB -0.104 30.188 30.300 -0.013 0.000 1.071 14 R HN 0.365 nan 8.270 nan 0.000 0.512 15 L N 0.657 121.874 121.223 -0.010 0.000 7.603 15 L HA -0.474 3.866 4.340 0.000 0.000 0.092 15 L C 1.240 178.105 176.870 -0.010 0.000 1.252 15 L CA 1.577 56.411 54.840 -0.009 0.000 1.482 15 L CB -0.702 41.352 42.059 -0.008 0.000 2.830 15 L HN 0.903 nan 8.230 nan 0.000 1.159 16 K N -0.712 119.683 120.400 -0.008 0.000 1.824 16 K HA -0.286 4.034 4.320 0.000 0.000 0.120 16 K C 0.061 176.655 176.600 -0.009 0.000 1.268 16 K CA 1.902 58.184 56.287 -0.008 0.000 0.420 16 K CB -0.650 31.845 32.500 -0.009 0.000 0.586 16 K HN 0.616 nan 8.250 nan 0.000 0.907 17 K N 0.137 120.531 120.400 -0.010 0.000 4.856 17 K HA -0.181 4.140 4.320 0.000 0.000 0.306 17 K C -0.034 176.561 176.600 -0.009 0.000 0.895 17 K CA 1.183 57.463 56.287 -0.011 0.000 0.963 17 K CB -1.174 31.317 32.500 -0.014 0.000 1.737 17 K HN 0.492 nan 8.250 nan 0.000 0.424 18 V N -0.367 119.542 119.914 -0.008 0.000 6.245 18 V HA -0.044 4.077 4.120 0.000 0.000 0.092 18 V C -1.473 174.617 176.094 -0.007 0.000 1.042 18 V CA 1.012 63.307 62.300 -0.008 0.000 0.568 18 V CB 0.046 31.863 31.823 -0.009 0.000 0.728 18 V HN 0.679 nan 8.190 nan 0.000 0.725 19 E N 1.523 121.719 120.200 -0.007 0.000 2.647 19 E HA 0.222 4.572 4.350 0.000 0.000 0.387 19 E C -0.701 175.895 176.600 -0.006 0.000 0.996 19 E CA -0.256 56.140 56.400 -0.006 0.000 0.735 19 E CB 0.504 30.200 29.700 -0.006 0.000 1.559 19 E HN 0.595 nan 8.360 nan 0.000 0.385 20 E N 2.954 123.151 120.200 -0.005 0.000 2.493 20 E HA -0.036 4.315 4.350 0.000 0.000 0.255 20 E C -0.323 176.274 176.600 -0.005 0.000 0.999 20 E CA 0.192 56.589 56.400 -0.004 0.000 0.934 20 E CB 0.646 30.345 29.700 -0.002 0.000 0.940 20 E HN 0.281 nan 8.360 nan 0.000 0.473 21 E N 3.648 123.845 120.200 -0.005 0.000 2.338 21 E HA 0.013 4.364 4.350 0.000 0.000 0.272 21 E C -0.316 176.279 176.600 -0.009 0.000 1.029 21 E CA -0.004 56.391 56.400 -0.008 0.000 0.872 21 E CB 1.056 30.750 29.700 -0.009 0.000 1.015 21 E HN 0.572 nan 8.360 nan 0.000 0.417 22 E N 2.058 122.251 120.200 -0.013 0.000 2.373 22 E HA 0.001 4.351 4.350 0.000 0.000 0.267 22 E C -0.703 175.882 176.600 -0.025 0.000 1.032 22 E CA 0.008 56.398 56.400 -0.017 0.000 0.889 22 E CB 0.372 30.062 29.700 -0.016 0.000 0.984 22 E HN 0.327 nan 8.360 nan 0.000 0.425 23 N N 2.846 121.526 118.700 -0.033 0.000 3.044 23 N HA 0.263 5.003 4.740 0.000 0.000 0.254 23 N C -0.709 174.759 175.510 -0.069 0.000 1.253 23 N CA -0.508 52.509 53.050 -0.054 0.000 0.944 23 N CB 1.519 39.971 38.487 -0.059 0.000 1.217 23 N HN 0.397 nan 8.380 nan 0.000 0.498 24 A N 0.720 123.506 122.820 -0.057 0.000 2.301 24 A HA 0.685 5.005 4.320 0.000 0.000 0.287 24 A C 1.115 178.660 177.584 -0.064 0.000 1.274 24 A CA -0.422 51.585 52.037 -0.049 0.000 0.865 24 A CB 0.005 18.988 19.000 -0.028 0.000 1.324 24 A HN 0.487 nan 8.150 nan 0.000 0.508 25 A N -0.704 122.100 122.820 -0.027 0.000 2.268 25 A HA 0.287 4.608 4.320 0.000 0.000 0.221 25 A C 0.945 178.529 177.584 0.001 0.000 1.287 25 A CA 1.020 53.060 52.037 0.005 0.000 0.902 25 A CB -1.247 17.791 19.000 0.063 0.000 0.877 25 A HN 0.661 nan 8.150 nan 0.000 0.487 26 T N -0.113 114.423 114.554 -0.030 0.000 3.272 26 T HA 0.269 4.619 4.350 0.000 0.000 0.250 26 T C 0.863 175.532 174.700 -0.052 0.000 1.082 26 T CA 0.250 62.330 62.100 -0.032 0.000 0.968 26 T CB -0.655 68.194 68.868 -0.031 0.000 1.015 26 T HN 0.519 nan 8.240 nan 0.000 0.563 27 L N -0.849 120.335 121.223 -0.064 0.000 4.988 27 L HA -0.214 4.126 4.340 0.000 0.000 0.439 27 L C 0.714 177.533 176.870 -0.086 0.000 1.080 27 L CA 0.372 55.162 54.840 -0.083 0.000 1.018 27 L CB -1.370 40.642 42.059 -0.079 0.000 1.945 27 L HN 0.328 nan 8.230 nan 0.000 0.782 28 Q N 1.585 121.339 119.800 -0.076 0.000 2.369 28 Q HA 0.528 4.869 4.340 0.000 0.000 0.247 28 Q C -0.416 175.547 176.000 -0.062 0.000 1.083 28 Q CA 0.279 56.050 55.803 -0.054 0.000 0.905 28 Q CB 0.477 29.190 28.738 -0.041 0.000 1.305 28 Q HN 0.397 nan 8.270 nan 0.000 0.465 29 L N 1.718 122.919 121.223 -0.037 0.000 2.331 29 L HA 0.731 5.071 4.340 0.000 0.000 0.268 29 L C 0.892 177.805 176.870 0.072 0.000 1.015 29 L CA -1.475 53.361 54.840 -0.006 0.000 0.807 29 L CB 1.075 43.133 42.059 -0.002 0.000 1.293 29 L HN 0.658 nan 8.230 nan 0.000 0.451 30 G N -0.375 108.515 108.800 0.151 0.000 2.474 30 G HA2 0.009 3.970 3.960 0.000 0.000 0.233 30 G HA3 0.009 3.970 3.960 0.000 0.000 0.233 30 G C 0.472 175.420 174.900 0.081 0.000 1.278 30 G CA -0.162 45.021 45.100 0.139 0.000 0.861 30 G HN 0.839 nan 8.290 nan 0.000 0.567 31 Q N 0.448 120.248 119.800 0.000 0.000 2.197 31 Q HA -0.223 4.117 4.340 0.000 0.000 0.211 31 Q C 2.204 178.133 176.000 -0.119 0.000 0.993 31 Q CA 1.990 57.764 55.803 -0.048 0.000 0.883 31 Q CB -0.049 28.653 28.738 -0.060 0.000 0.916 31 Q HN 0.673 nan 8.270 nan 0.000 0.418 32 E N -0.279 119.769 120.200 -0.252 0.000 2.204 32 E HA -0.094 4.256 4.350 0.000 0.000 0.195 32 E C -0.205 176.028 176.600 -0.612 0.000 0.990 32 E CA 0.825 56.910 56.400 -0.523 0.000 0.821 32 E CB 0.147 29.324 29.700 -0.871 0.000 0.750 32 E HN 0.304 nan 8.360 nan 0.000 0.477 33 F N 0.784 120.754 119.950 0.032 0.000 2.438 33 F HA 0.359 4.886 4.527 0.000 0.000 0.315 33 F C 0.340 176.151 175.800 0.018 0.000 1.258 33 F CA -0.657 57.360 58.000 0.029 0.000 1.180 33 F CB 0.381 39.385 39.000 0.007 0.000 1.412 33 F HN -0.268 nan 8.300 nan 0.000 0.544 34 Q N 0.361 120.232 119.800 0.120 0.000 2.194 34 Q HA 0.474 4.814 4.340 0.000 0.000 0.245 34 Q C 1.198 177.260 176.000 0.103 0.000 0.993 34 Q CA -0.956 54.901 55.803 0.089 0.000 0.930 34 Q CB 2.080 30.843 28.738 0.041 0.000 1.238 34 Q HN 0.501 nan 8.270 nan 0.000 0.486 35 L N 0.001 121.281 121.223 0.094 0.000 2.083 35 L HA -0.112 4.228 4.340 0.000 0.000 0.209 35 L C 0.261 177.179 176.870 0.080 0.000 1.083 35 L CA 1.359 56.261 54.840 0.103 0.000 0.752 35 L CB -0.354 41.775 42.059 0.116 0.000 0.899 35 L HN 0.340 nan 8.230 nan 0.000 0.433 36 K N 1.100 121.537 120.400 0.062 0.000 2.240 36 K HA 0.354 4.674 4.320 0.000 0.000 0.271 36 K C -0.621 176.008 176.600 0.048 0.000 1.018 36 K CA -0.271 56.045 56.287 0.048 0.000 0.874 36 K CB 1.352 33.871 32.500 0.032 0.000 1.098 36 K HN 0.100 nan 8.250 nan 0.000 0.458 37 Q N 2.362 122.202 119.800 0.067 0.000 2.435 37 Q HA 0.468 4.808 4.340 0.000 0.000 0.282 37 Q C -0.890 175.194 176.000 0.140 0.000 1.020 37 Q CA -0.961 54.904 55.803 0.103 0.000 0.820 37 Q CB 1.069 29.902 28.738 0.159 0.000 1.436 37 Q HN 0.415 nan 8.270 nan 0.000 0.395 38 I N 0.969 121.666 120.570 0.212 0.000 3.021 38 I HA 0.362 4.532 4.170 0.000 0.000 0.303 38 I C 0.330 176.592 176.117 0.242 0.000 1.044 38 I CA -0.769 60.654 61.300 0.206 0.000 1.266 38 I CB 0.523 38.609 38.000 0.144 0.000 1.447 38 I HN 0.652 nan 8.210 nan 0.000 0.593 39 N N 0.300 119.062 118.700 0.103 0.000 2.453 39 N HA 0.251 4.991 4.740 0.000 0.000 0.290 39 N C 0.520 176.023 175.510 -0.012 0.000 1.250 39 N CA -0.542 52.473 53.050 -0.059 0.000 0.815 39 N CB 1.245 39.709 38.487 -0.037 0.000 1.381 39 N HN 0.542 nan 8.380 nan 0.000 0.510 40 H N 0.764 119.847 119.070 0.021 0.000 2.521 40 H HA 0.001 4.557 4.556 0.000 0.000 0.286 40 H C 0.988 176.339 175.328 0.038 0.000 1.034 40 H CA 1.078 57.147 56.048 0.035 0.000 1.278 40 H CB 0.441 30.200 29.762 -0.005 0.000 1.386 40 H HN 0.520 nan 8.280 nan 0.000 0.567 41 Q N -0.323 119.555 119.800 0.129 0.000 2.291 41 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 41 Q C 0.871 176.916 176.000 0.075 0.000 0.970 41 Q CA 0.779 56.632 55.803 0.084 0.000 0.876 41 Q CB 0.455 29.227 28.738 0.056 0.000 0.935 41 Q HN 0.609 nan 8.270 nan 0.000 0.455 42 G N 1.884 110.735 108.800 0.085 0.000 2.215 42 G HA2 -0.206 3.755 3.960 0.000 0.000 0.198 42 G HA3 -0.206 3.755 3.960 0.000 0.000 0.198 42 G C -0.451 174.481 174.900 0.053 0.000 1.047 42 G CA 0.281 45.425 45.100 0.074 0.000 0.747 42 G HN 0.413 nan 8.290 nan 0.000 0.495 43 E N -0.658 119.573 120.200 0.052 0.000 2.367 43 E HA 0.649 4.999 4.350 0.000 0.000 0.273 43 E C -0.523 176.102 176.600 0.041 0.000 0.903 43 E CA -1.223 55.200 56.400 0.039 0.000 0.764 43 E CB 1.635 31.354 29.700 0.031 0.000 1.252 43 E HN 0.211 nan 8.360 nan 0.000 0.446 44 E N 1.020 121.239 120.200 0.033 0.000 2.344 44 E HA 0.139 4.489 4.350 0.000 0.000 0.270 44 E C -0.672 175.947 176.600 0.033 0.000 1.021 44 E CA 0.152 56.572 56.400 0.034 0.000 0.887 44 E CB 1.024 30.739 29.700 0.025 0.000 0.997 44 E HN 0.393 nan 8.360 nan 0.000 0.429 45 E N 2.285 122.509 120.200 0.040 0.000 2.366 45 E HA 0.121 4.471 4.350 0.000 0.000 0.278 45 E C -1.123 175.502 176.600 0.042 0.000 0.923 45 E CA -0.568 55.852 56.400 0.034 0.000 0.761 45 E CB 1.520 31.236 29.700 0.027 0.000 1.231 45 E HN 0.388 nan 8.360 nan 0.000 0.443 46 E N 2.254 122.477 120.200 0.038 0.000 2.392 46 E HA 0.030 4.380 4.350 0.000 0.000 0.264 46 E C -0.129 176.507 176.600 0.059 0.000 1.024 46 E CA -0.221 56.208 56.400 0.048 0.000 0.903 46 E CB 0.725 30.448 29.700 0.038 0.000 0.963 46 E HN 0.334 nan 8.360 nan 0.000 0.432 47 L N 4.875 126.146 121.223 0.081 0.000 2.513 47 L HA 0.012 4.353 4.340 0.000 0.000 0.272 47 L C -0.450 176.475 176.870 0.092 0.000 1.187 47 L CA 0.082 54.983 54.840 0.102 0.000 0.895 47 L CB 0.150 42.293 42.059 0.141 0.000 1.147 47 L HN 0.485 nan 8.230 nan 0.000 0.483 48 I N 6.090 126.709 120.570 0.082 0.000 2.347 48 I HA 0.134 4.304 4.170 0.000 0.000 0.294 48 I C 0.743 176.911 176.117 0.085 0.000 1.090 48 I CA -0.127 61.214 61.300 0.068 0.000 1.314 48 I CB 0.197 38.225 38.000 0.047 0.000 1.423 48 I HN 0.622 nan 8.210 nan 0.000 0.503 49 A N 8.390 131.260 122.820 0.084 0.000 2.280 49 A HA 0.604 4.924 4.320 0.000 0.000 0.320 49 A C -0.102 177.519 177.584 0.062 0.000 1.366 49 A CA -0.526 51.566 52.037 0.092 0.000 0.938 49 A CB 0.346 19.415 19.000 0.116 0.000 1.157 49 A HN 0.699 nan 8.150 nan 0.000 0.536 50 L N 2.949 124.208 121.223 0.061 0.000 2.326 50 L HA 0.251 4.591 4.340 0.000 0.000 0.278 50 L C 0.345 177.241 176.870 0.043 0.000 1.092 50 L CA -0.580 54.291 54.840 0.050 0.000 0.810 50 L CB 1.078 43.169 42.059 0.054 0.000 1.153 50 L HN 0.955 nan 8.230 nan 0.000 0.439 51 N N 2.928 121.655 118.700 0.045 0.000 2.482 51 N HA 0.487 5.227 4.740 0.000 0.000 0.279 51 N C -0.614 174.937 175.510 0.067 0.000 1.182 51 N CA -0.865 52.212 53.050 0.046 0.000 0.969 51 N CB 0.841 39.365 38.487 0.062 0.000 1.201 51 N HN 0.369 nan 8.380 nan 0.000 0.523 52 L N 0.514 121.770 121.223 0.055 0.000 2.483 52 L HA -0.007 4.333 4.340 0.000 0.000 0.276 52 L C 1.344 178.253 176.870 0.065 0.000 1.213 52 L CA 0.618 55.487 54.840 0.048 0.000 0.843 52 L CB 0.634 42.699 42.059 0.010 0.000 1.107 52 L HN 1.071 nan 8.230 nan 0.000 0.487 53 S N -0.272 115.462 115.700 0.057 0.000 1.537 53 S HA -0.300 4.171 4.470 0.000 0.000 0.241 53 S C 1.463 176.133 174.600 0.117 0.000 0.763 53 S CA 1.403 59.658 58.200 0.093 0.000 1.304 53 S CB -1.150 62.132 63.200 0.136 0.000 1.584 53 S HN 0.903 nan 8.310 nan 0.000 0.514 54 E N 0.990 121.267 120.200 0.128 0.000 2.106 54 E HA 0.054 4.404 4.350 0.000 0.000 0.192 54 E C 2.169 178.807 176.600 0.064 0.000 0.984 54 E CA 1.096 57.547 56.400 0.086 0.000 0.806 54 E CB -0.408 29.335 29.700 0.073 0.000 0.750 54 E HN 0.739 nan 8.360 nan 0.000 0.458 55 A N 1.417 124.277 122.820 0.066 0.000 1.972 55 A HA -0.182 4.138 4.320 0.000 0.000 0.219 55 A C 2.139 179.757 177.584 0.056 0.000 1.169 55 A CA 1.379 53.452 52.037 0.060 0.000 0.635 55 A CB -0.486 18.555 19.000 0.069 0.000 0.810 55 A HN 0.192 nan 8.150 nan 0.000 0.446 56 R N -0.282 120.252 120.500 0.057 0.000 2.073 56 R HA -0.064 4.276 4.340 0.000 0.000 0.234 56 R C 1.913 178.239 176.300 0.042 0.000 1.134 56 R CA 1.612 57.742 56.100 0.050 0.000 0.952 56 R CB -0.402 29.928 30.300 0.049 0.000 0.850 56 R HN 0.511 nan 8.270 nan 0.000 0.433 57 L N 0.109 121.358 121.223 0.043 0.000 2.083 57 L HA -0.150 4.190 4.340 0.000 0.000 0.209 57 L C 2.437 179.325 176.870 0.029 0.000 1.083 57 L CA 0.786 55.647 54.840 0.034 0.000 0.752 57 L CB -0.319 41.759 42.059 0.032 0.000 0.899 57 L HN 0.090 nan 8.230 nan 0.000 0.433 58 V N 0.189 120.123 119.914 0.033 0.000 2.343 58 V HA -0.286 3.835 4.120 0.000 0.000 0.247 58 V C 2.259 178.370 176.094 0.029 0.000 1.051 58 V CA 1.888 64.206 62.300 0.030 0.000 1.036 58 V CB -0.211 31.633 31.823 0.034 0.000 0.654 58 V HN 0.312 nan 8.190 nan 0.000 0.451 59 I N -0.484 120.105 120.570 0.032 0.000 2.233 59 I HA -0.198 3.972 4.170 0.000 0.000 0.243 59 I C 2.524 178.653 176.117 0.020 0.000 1.093 59 I CA 1.529 62.846 61.300 0.028 0.000 1.380 59 I CB -0.409 37.611 38.000 0.033 0.000 1.067 59 I HN 0.228 nan 8.210 nan 0.000 0.413 60 K N 1.221 121.633 120.400 0.022 0.000 2.032 60 K HA -0.279 4.041 4.320 0.000 0.000 0.209 60 K C 2.155 178.762 176.600 0.013 0.000 1.048 60 K CA 1.901 58.197 56.287 0.016 0.000 0.927 60 K CB -0.146 32.366 32.500 0.019 0.000 0.712 60 K HN 0.252 nan 8.250 nan 0.000 0.441 61 E N -0.179 120.031 120.200 0.016 0.000 2.085 61 E HA -0.213 4.137 4.350 0.000 0.000 0.194 61 E C 1.761 178.371 176.600 0.016 0.000 0.994 61 E CA 1.166 57.576 56.400 0.016 0.000 0.801 61 E CB -0.141 29.569 29.700 0.017 0.000 0.743 61 E HN 0.457 nan 8.360 nan 0.000 0.453 62 A N 1.021 123.852 122.820 0.017 0.000 1.969 62 A HA -0.121 4.199 4.320 0.000 0.000 0.218 62 A C 2.141 179.733 177.584 0.012 0.000 1.169 62 A CA 0.764 52.812 52.037 0.019 0.000 0.635 62 A CB -0.302 18.711 19.000 0.021 0.000 0.810 62 A HN 0.288 nan 8.150 nan 0.000 0.445 63 L N -0.575 120.650 121.223 0.003 0.000 2.131 63 L HA -0.063 4.277 4.340 0.000 0.000 0.206 63 L C 2.564 179.425 176.870 -0.014 0.000 1.087 63 L CA 1.219 56.050 54.840 -0.015 0.000 0.767 63 L CB -0.909 41.138 42.059 -0.019 0.000 0.917 63 L HN 0.264 nan 8.230 nan 0.000 0.441 64 V N -0.111 119.802 119.914 -0.001 0.000 2.307 64 V HA -0.219 3.901 4.120 0.000 0.000 0.245 64 V C 2.231 178.335 176.094 0.016 0.000 1.045 64 V CA 1.381 63.684 62.300 0.005 0.000 1.024 64 V CB -0.359 31.469 31.823 0.008 0.000 0.651 64 V HN 0.429 nan 8.190 nan 0.000 0.449 65 E N -0.454 119.758 120.200 0.022 0.000 2.478 65 E HA -0.159 4.191 4.350 0.000 0.000 0.198 65 E C 2.272 178.902 176.600 0.049 0.000 1.046 65 E CA 0.258 56.677 56.400 0.032 0.000 0.870 65 E CB -0.025 29.692 29.700 0.028 0.000 0.818 65 E HN 0.443 nan 8.360 nan 0.000 0.527 66 R N 1.171 121.698 120.500 0.045 0.000 2.062 66 R HA -0.040 4.301 4.340 0.000 0.000 0.226 66 R C 2.303 178.673 176.300 0.117 0.000 1.125 66 R CA 0.857 57.004 56.100 0.077 0.000 0.966 66 R CB 0.026 30.340 30.300 0.025 0.000 0.861 66 R HN -0.044 nan 8.270 nan 0.000 0.433 67 R N 0.295 120.823 120.500 0.046 0.000 2.120 67 R HA -0.101 4.239 4.340 0.000 0.000 0.234 67 R C 2.290 178.660 176.300 0.118 0.000 1.123 67 R CA 1.421 57.558 56.100 0.062 0.000 0.975 67 R CB 0.004 30.305 30.300 0.001 0.000 0.866 67 R HN 0.229 nan 8.270 nan 0.000 0.446 68 R N -0.510 120.041 120.500 0.085 0.000 2.070 68 R HA -0.090 4.250 4.340 0.000 0.000 0.233 68 R C 2.216 178.567 176.300 0.086 0.000 1.137 68 R CA 1.645 57.788 56.100 0.072 0.000 0.945 68 R CB -0.294 30.035 30.300 0.049 0.000 0.845 68 R HN 0.192 nan 8.270 nan 0.000 0.430 69 A N -0.265 122.615 122.820 0.100 0.000 2.066 69 A HA -0.091 4.229 4.320 0.000 0.000 0.218 69 A C 1.801 179.441 177.584 0.093 0.000 1.157 69 A CA 0.700 52.785 52.037 0.080 0.000 0.670 69 A CB -0.389 18.653 19.000 0.071 0.000 0.804 69 A HN 0.277 nan 8.150 nan 0.000 0.453 70 F N 0.139 120.092 119.950 0.005 0.000 2.325 70 F HA 0.025 4.552 4.527 0.000 0.000 0.299 70 F C 2.095 177.898 175.800 0.004 0.000 1.090 70 F CA 1.484 59.486 58.000 0.005 0.000 1.392 70 F CB 0.213 39.217 39.000 0.006 0.000 1.053 70 F HN 0.088 nan 8.300 nan 0.000 0.521 71 K N -0.794 119.707 120.400 0.168 0.000 2.379 71 K HA 0.067 4.387 4.320 0.000 0.000 0.194 71 K C 2.028 178.650 176.600 0.037 0.000 1.031 71 K CA -0.071 56.272 56.287 0.093 0.000 1.037 71 K CB 0.167 32.721 32.500 0.090 0.000 0.824 71 K HN 0.145 nan 8.250 nan 0.000 0.516 72 R N 0.683 121.198 120.500 0.025 0.000 2.081 72 R HA -0.106 4.234 4.340 0.000 0.000 0.235 72 R C 2.400 178.688 176.300 -0.019 0.000 1.131 72 R CA 1.966 58.068 56.100 0.003 0.000 0.960 72 R CB -0.161 30.141 30.300 0.003 0.000 0.856 72 R HN 0.184 nan 8.270 nan 0.000 0.436 73 S N 0.300 115.971 115.700 -0.049 0.000 2.428 73 S HA -0.091 4.379 4.470 0.000 0.000 0.230 73 S C 1.116 175.686 174.600 -0.050 0.000 1.014 73 S CA 0.490 58.648 58.200 -0.069 0.000 0.957 73 S CB 0.054 63.176 63.200 -0.130 0.000 0.784 73 S HN 0.283 nan 8.310 nan 0.000 0.499 74 Q N 0.901 120.681 119.800 -0.033 0.000 3.181 74 Q HA 0.337 4.677 4.340 0.000 0.000 0.293 74 Q C 0.356 176.356 176.000 -0.000 0.000 1.406 74 Q CA -0.078 55.719 55.803 -0.011 0.000 1.026 74 Q CB 0.245 28.992 28.738 0.015 0.000 1.630 74 Q HN 0.514 nan 8.270 nan 0.000 0.553 75 K N -0.405 119.992 120.400 -0.007 0.000 2.763 75 K HA 0.214 4.534 4.320 0.000 0.000 0.207 75 K C 0.268 176.865 176.600 -0.005 0.000 1.532 75 K CA -0.016 56.270 56.287 -0.002 0.000 1.059 75 K CB 0.968 33.467 32.500 -0.001 0.000 1.854 75 K HN -0.059 nan 8.250 nan 0.000 0.497 118 T N -0.438 114.155 114.554 0.066 0.000 4.146 118 T HA -0.353 3.997 4.350 0.000 0.000 0.336 118 T C 0.754 175.470 174.700 0.026 0.000 0.762 118 T CA 1.955 64.091 62.100 0.059 0.000 1.914 118 T CB -1.506 67.377 68.868 0.025 0.000 1.897 118 T HN 0.971 nan 8.240 nan 0.000 0.862 119 R N 0.485 121.014 120.500 0.049 0.000 1.467 119 R HA -0.431 3.910 4.340 0.000 0.000 0.058 119 R C 1.261 177.494 176.300 -0.113 0.000 0.956 119 R CA 2.761 58.801 56.100 -0.101 0.000 1.821 119 R CB -1.815 28.237 30.300 -0.415 0.000 0.298 119 R HN 0.694 nan 8.270 nan 0.000 0.684 120 E N 0.457 120.586 120.200 -0.118 0.000 2.150 120 E HA -0.133 4.217 4.350 0.000 0.000 0.193 120 E C 1.659 178.227 176.600 -0.054 0.000 0.985 120 E CA 1.454 57.798 56.400 -0.094 0.000 0.814 120 E CB 0.055 29.701 29.700 -0.089 0.000 0.752 120 E HN 0.470 nan 8.360 nan 0.000 0.466 121 K N 0.241 120.619 120.400 -0.036 0.000 2.217 121 K HA -0.129 4.191 4.320 0.000 0.000 0.202 121 K C 1.982 178.573 176.600 -0.015 0.000 1.051 121 K CA 0.873 57.148 56.287 -0.020 0.000 0.952 121 K CB 0.036 32.530 32.500 -0.011 0.000 0.736 121 K HN 0.147 nan 8.250 nan 0.000 0.453 122 E N 0.932 121.123 120.200 -0.014 0.000 2.216 122 E HA -0.074 4.276 4.350 0.000 0.000 0.192 122 E C 1.854 178.446 176.600 -0.013 0.000 0.988 122 E CA 0.201 56.597 56.400 -0.006 0.000 0.834 122 E CB 0.161 29.866 29.700 0.009 0.000 0.772 122 E HN 0.195 nan 8.360 nan 0.000 0.479 123 L N 0.830 122.036 121.223 -0.028 0.000 2.012 123 L HA -0.210 4.130 4.340 0.000 0.000 0.210 123 L C 2.356 179.215 176.870 -0.018 0.000 1.073 123 L CA 1.500 56.324 54.840 -0.028 0.000 0.748 123 L CB -0.199 41.833 42.059 -0.044 0.000 0.891 123 L HN 0.154 nan 8.230 nan 0.000 0.431 124 E N -0.770 119.419 120.200 -0.018 0.000 2.158 124 E HA -0.145 4.206 4.350 0.000 0.000 0.191 124 E C 2.306 178.900 176.600 -0.011 0.000 0.982 124 E CA 1.189 57.581 56.400 -0.014 0.000 0.823 124 E CB 0.066 29.757 29.700 -0.014 0.000 0.766 124 E HN 0.532 nan 8.360 nan 0.000 0.468 125 S N 0.912 116.606 115.700 -0.009 0.000 2.383 125 S HA -0.117 4.354 4.470 0.000 0.000 0.227 125 S C 2.034 176.630 174.600 -0.007 0.000 1.026 125 S CA 0.671 58.867 58.200 -0.007 0.000 0.981 125 S CB -0.396 62.802 63.200 -0.004 0.000 0.818 125 S HN 0.157 nan 8.310 nan 0.000 0.472 126 I N 1.995 122.561 120.570 -0.006 0.000 2.353 126 I HA -0.089 4.081 4.170 0.000 0.000 0.248 126 I C 2.540 178.652 176.117 -0.009 0.000 1.119 126 I CA 1.522 62.819 61.300 -0.005 0.000 1.417 126 I CB -0.447 37.554 38.000 0.001 0.000 1.078 126 I HN 0.286 nan 8.210 nan 0.000 0.421 127 D N 0.666 121.061 120.400 -0.008 0.000 2.144 127 D HA -0.143 4.497 4.640 0.000 0.000 0.199 127 D C 2.156 178.448 176.300 -0.013 0.000 0.984 127 D CA 1.062 55.057 54.000 -0.009 0.000 0.834 127 D CB 0.170 40.966 40.800 -0.007 0.000 0.955 127 D HN 0.059 nan 8.370 nan 0.000 0.465 128 V N 0.336 120.242 119.914 -0.013 0.000 2.453 128 V HA -0.150 3.970 4.120 0.000 0.000 0.247 128 V C 2.426 178.506 176.094 -0.023 0.000 1.048 128 V CA 1.170 63.461 62.300 -0.015 0.000 1.049 128 V CB -0.425 31.391 31.823 -0.012 0.000 0.672 128 V HN 0.264 nan 8.190 nan 0.000 0.457 129 L N -0.410 120.799 121.223 -0.024 0.000 2.131 129 L HA -0.114 4.226 4.340 0.000 0.000 0.210 129 L C 2.132 178.971 176.870 -0.053 0.000 1.092 129 L CA 1.778 56.596 54.840 -0.036 0.000 0.759 129 L CB -0.444 41.598 42.059 -0.028 0.000 0.903 129 L HN 0.200 nan 8.230 nan 0.000 0.435 130 L N -0.729 120.470 121.223 -0.040 0.000 2.046 130 L HA -0.188 4.152 4.340 0.000 0.000 0.208 130 L C 2.149 178.986 176.870 -0.054 0.000 1.077 130 L CA 1.350 56.163 54.840 -0.044 0.000 0.747 130 L CB -0.478 41.567 42.059 -0.024 0.000 0.896 130 L HN 0.306 nan 8.230 nan 0.000 0.432 131 E N -0.595 119.579 120.200 -0.043 0.000 2.512 131 E HA -0.112 4.238 4.350 0.000 0.000 0.195 131 E C 1.270 177.839 176.600 -0.053 0.000 1.083 131 E CA 0.189 56.566 56.400 -0.039 0.000 0.873 131 E CB 0.232 29.919 29.700 -0.022 0.000 0.897 131 E HN 0.568 nan 8.360 nan 0.000 0.514 132 Q N -1.331 118.419 119.800 -0.084 0.000 2.185 132 Q HA 0.052 4.392 4.340 0.000 0.000 0.234 132 Q C 1.206 177.060 176.000 -0.244 0.000 0.819 132 Q CA 0.581 56.319 55.803 -0.108 0.000 0.961 132 Q CB 1.287 29.983 28.738 -0.070 0.000 1.140 132 Q HN 0.214 nan 8.270 nan 0.000 0.492 133 T N -3.873 110.511 114.554 -0.282 0.000 3.254 133 T HA 0.109 4.460 4.350 0.000 0.000 0.267 133 T C 0.978 175.467 174.700 -0.352 0.000 0.946 133 T CA -0.010 61.799 62.100 -0.485 0.000 0.991 133 T CB 0.150 68.806 68.868 -0.354 0.000 1.205 133 T HN -0.090 nan 8.240 nan 0.000 0.494 134 T N 1.777 116.222 114.554 -0.180 0.000 2.882 134 T HA 0.504 4.855 4.350 0.000 0.000 0.287 134 T C 1.561 176.221 174.700 -0.066 0.000 1.014 134 T CA -0.043 61.998 62.100 -0.099 0.000 1.049 134 T CB 1.017 69.851 68.868 -0.057 0.000 1.001 134 T HN 0.356 nan 8.240 nan 0.000 0.525 135 G N -0.732 108.053 108.800 -0.026 0.000 2.807 135 G HA2 0.308 4.268 3.960 0.000 0.000 0.207 135 G HA3 0.308 4.268 3.960 0.000 0.000 0.207 135 G C 1.281 176.181 174.900 0.001 0.000 1.151 135 G CA 0.320 45.421 45.100 0.001 0.000 0.800 135 G HN 1.303 nan 8.290 nan 0.000 0.523 136 G N 1.276 110.070 108.800 -0.010 0.000 3.444 136 G HA2 -0.417 3.543 3.960 0.000 0.000 0.222 136 G HA3 -0.417 3.543 3.960 0.000 0.000 0.222 136 G C 1.360 176.260 174.900 -0.001 0.000 1.358 136 G CA 0.641 45.738 45.100 -0.006 0.000 0.880 136 G HN 0.819 nan 8.290 nan 0.000 0.555 137 N N 1.612 120.314 118.700 0.004 0.000 2.521 137 N HA -0.006 4.734 4.740 0.000 0.000 0.188 137 N C 0.666 176.180 175.510 0.006 0.000 1.146 137 N CA 0.716 53.769 53.050 0.006 0.000 0.893 137 N CB -0.172 38.320 38.487 0.008 0.000 0.975 137 N HN 0.408 nan 8.380 nan 0.000 0.451 138 N N 2.020 120.723 118.700 0.005 0.000 3.103 138 N HA 0.055 4.795 4.740 0.000 0.000 0.305 138 N C 0.436 175.950 175.510 0.006 0.000 1.232 138 N CA 0.040 53.094 53.050 0.006 0.000 1.190 138 N CB 0.170 38.660 38.487 0.005 0.000 1.461 138 N HN 0.275 nan 8.380 nan 0.000 0.538 139 K N -0.277 120.127 120.400 0.007 0.000 2.288 139 K HA -0.054 4.267 4.320 0.000 0.000 0.201 139 K C 0.664 177.270 176.600 0.009 0.000 1.048 139 K CA 0.729 57.020 56.287 0.007 0.000 0.956 139 K CB 0.393 32.897 32.500 0.005 0.000 0.746 139 K HN 0.350 nan 8.250 nan 0.000 0.461 140 D N 1.141 121.546 120.400 0.008 0.000 2.117 140 D HA -0.157 4.483 4.640 0.000 0.000 0.198 140 D C 1.847 178.157 176.300 0.016 0.000 0.982 140 D CA 0.912 54.917 54.000 0.007 0.000 0.828 140 D CB -0.082 40.722 40.800 0.006 0.000 0.967 140 D HN 0.056 nan 8.370 nan 0.000 0.464 141 L N 1.190 122.424 121.223 0.019 0.000 2.156 141 L HA -0.072 4.268 4.340 0.000 0.000 0.208 141 L C 2.090 178.979 176.870 0.031 0.000 1.095 141 L CA 1.503 56.358 54.840 0.026 0.000 0.770 141 L CB -0.287 41.783 42.059 0.019 0.000 0.914 141 L HN -0.158 nan 8.230 nan 0.000 0.439 142 K N -0.799 119.615 120.400 0.023 0.000 2.057 142 K HA -0.156 4.164 4.320 0.000 0.000 0.206 142 K C 1.756 178.379 176.600 0.039 0.000 1.050 142 K CA 1.372 57.674 56.287 0.024 0.000 0.935 142 K CB -0.003 32.506 32.500 0.015 0.000 0.715 142 K HN 0.376 nan 8.250 nan 0.000 0.439 143 N N 0.137 118.860 118.700 0.038 0.000 2.244 143 N HA -0.090 4.650 4.740 0.000 0.000 0.183 143 N C 1.555 177.119 175.510 0.090 0.000 1.016 143 N CA 1.406 54.486 53.050 0.050 0.000 0.866 143 N CB -0.375 38.124 38.487 0.019 0.000 0.980 143 N HN 0.218 nan 8.380 nan 0.000 0.430 144 T N 1.536 116.140 114.554 0.083 0.000 2.701 144 T HA -0.015 4.335 4.350 0.000 0.000 0.263 144 T C 1.958 176.762 174.700 0.174 0.000 1.040 144 T CA 0.830 63.010 62.100 0.134 0.000 1.147 144 T CB -0.033 68.890 68.868 0.091 0.000 0.865 144 T HN 0.079 nan 8.240 nan 0.000 0.426 145 M N 1.397 121.060 119.600 0.105 0.000 2.159 145 M HA -0.038 4.442 4.480 0.000 0.000 0.263 145 M C 2.331 178.678 176.300 0.078 0.000 1.063 145 M CA 1.396 56.745 55.300 0.080 0.000 1.110 145 M CB -1.224 31.404 32.600 0.047 0.000 1.374 145 M HN 0.348 nan 8.290 nan 0.000 0.411 146 Q N -1.294 118.559 119.800 0.088 0.000 2.084 146 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 146 Q C 2.041 178.115 176.000 0.123 0.000 0.978 146 Q CA 1.812 57.661 55.803 0.078 0.000 0.844 146 Q CB -0.391 28.392 28.738 0.074 0.000 0.898 146 Q HN 0.594 nan 8.270 nan 0.000 0.426 147 Y N 0.696 121.039 120.300 0.071 0.000 2.220 147 Y HA -0.156 4.395 4.550 0.000 0.000 0.291 147 Y C 1.862 177.863 175.900 0.168 0.000 1.129 147 Y CA 1.045 59.230 58.100 0.140 0.000 1.161 147 Y CB -0.218 38.306 38.460 0.106 0.000 0.997 147 Y HN 0.014 nan 8.280 nan 0.000 0.522 148 L N -0.691 120.548 121.223 0.026 0.000 2.056 148 L HA -0.204 4.136 4.340 0.000 0.000 0.207 148 L C 2.582 179.412 176.870 -0.066 0.000 1.078 148 L CA 2.092 56.892 54.840 -0.067 0.000 0.749 148 L CB -0.563 41.541 42.059 0.076 0.000 0.901 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 T N -1.099 113.442 114.554 -0.022 0.000 2.995 149 T HA -0.106 4.244 4.350 0.000 0.000 0.269 149 T C 1.513 176.176 174.700 -0.063 0.000 1.091 149 T CA 1.364 63.457 62.100 -0.011 0.000 1.128 149 T CB -0.074 68.792 68.868 -0.003 0.000 0.891 149 T HN 0.313 nan 8.240 nan 0.000 0.492 150 N N 0.300 118.912 118.700 -0.148 0.000 2.173 150 N HA 0.118 4.859 4.740 0.000 0.000 0.184 150 N C 0.634 175.887 175.510 -0.430 0.000 1.025 150 N CA 0.989 53.839 53.050 -0.333 0.000 0.852 150 N CB -0.175 38.106 38.487 -0.343 0.000 0.998 150 N HN 0.386 nan 8.380 nan 0.000 0.427 151 F N 0.319 120.123 119.950 -0.242 0.000 2.668 151 F HA 0.337 4.864 4.527 0.000 0.000 0.297 151 F C 0.418 176.107 175.800 -0.184 0.000 1.124 151 F CA -0.310 57.554 58.000 -0.226 0.000 1.353 151 F CB 0.103 38.873 39.000 -0.384 0.000 0.992 151 F HN -0.287 nan 8.300 nan 0.000 0.524 152 S N 0.976 116.682 115.700 0.010 0.000 2.465 152 S HA 0.084 4.554 4.470 0.000 0.000 0.280 152 S C 1.605 176.112 174.600 -0.154 0.000 1.232 152 S CA -0.307 57.874 58.200 -0.031 0.000 1.066 152 S CB 0.660 63.881 63.200 0.034 0.000 0.929 152 S HN 0.422 nan 8.310 nan 0.000 0.494 153 R N 2.368 122.644 120.500 -0.373 0.000 2.148 153 R HA 0.050 4.391 4.340 0.000 0.000 0.223 153 R C -0.487 175.294 176.300 -0.865 0.000 1.088 153 R CA 1.048 56.721 56.100 -0.712 0.000 0.985 153 R CB 0.179 29.845 30.300 -1.057 0.000 0.880 153 R HN 0.568 nan 8.270 nan 0.000 0.451 154 F N -2.001 117.880 119.950 -0.114 0.000 2.618 154 F HA 0.470 4.997 4.527 0.000 0.000 0.332 154 F C 1.170 176.893 175.800 -0.128 0.000 1.061 154 F CA -1.149 56.775 58.000 -0.128 0.000 0.974 154 F CB 1.471 40.425 39.000 -0.077 0.000 1.310 154 F HN -0.366 nan 8.300 nan 0.000 0.491 155 R N -0.416 120.131 120.500 0.078 0.000 2.411 155 R HA 0.166 4.506 4.340 0.000 0.000 0.176 155 R C -0.771 175.552 176.300 0.038 0.000 1.072 155 R CA -0.190 55.923 56.100 0.021 0.000 1.132 155 R CB -0.027 30.251 30.300 -0.037 0.000 1.203 155 R HN 0.613 nan 8.270 nan 0.000 0.537 156 D N 1.212 121.627 120.400 0.024 0.000 2.341 156 D HA -0.012 4.628 4.640 0.000 0.000 0.245 156 D C 0.659 176.958 176.300 -0.002 0.000 1.106 156 D CA 0.043 54.048 54.000 0.007 0.000 0.905 156 D CB 0.949 41.745 40.800 -0.005 0.000 1.202 156 D HN -0.025 nan 8.370 nan 0.000 0.426 157 Q N 1.034 120.830 119.800 -0.007 0.000 2.291 157 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 157 Q C 1.053 177.031 176.000 -0.037 0.000 0.976 157 Q CA 1.567 57.359 55.803 -0.018 0.000 0.875 157 Q CB 0.100 28.832 28.738 -0.010 0.000 0.927 157 Q HN 0.563 nan 8.270 nan 0.000 0.450 158 E N -0.966 119.213 120.200 -0.035 0.000 2.047 158 E HA -0.156 4.194 4.350 0.000 0.000 0.191 158 E C 1.917 178.472 176.600 -0.075 0.000 0.987 158 E CA 1.772 58.144 56.400 -0.046 0.000 0.799 158 E CB -0.129 29.551 29.700 -0.033 0.000 0.752 158 E HN 0.637 nan 8.360 nan 0.000 0.449 159 T N -0.664 113.841 114.554 -0.081 0.000 2.812 159 T HA -0.083 4.267 4.350 0.000 0.000 0.264 159 T C 2.173 176.705 174.700 -0.280 0.000 1.042 159 T CA 0.917 62.935 62.100 -0.136 0.000 1.140 159 T CB -0.592 68.234 68.868 -0.070 0.000 0.870 159 T HN -0.056 nan 8.240 nan 0.000 0.445 160 V N 2.168 121.937 119.914 -0.243 0.000 2.343 160 V HA -0.024 4.097 4.120 0.000 0.000 0.247 160 V C 3.100 179.048 176.094 -0.244 0.000 1.051 160 V CA 1.830 63.942 62.300 -0.314 0.000 1.036 160 V CB -1.554 30.198 31.823 -0.118 0.000 0.654 160 V HN 0.681 nan 8.190 nan 0.000 0.451 161 G N -0.266 108.443 108.800 -0.152 0.000 2.440 161 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 161 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 161 G C 1.729 176.555 174.900 -0.122 0.000 1.154 161 G CA 1.085 46.118 45.100 -0.111 0.000 0.767 161 G HN 0.624 nan 8.290 nan 0.000 0.552 162 A N -0.083 122.650 122.820 -0.144 0.000 1.969 162 A HA 0.183 4.503 4.320 0.000 0.000 0.218 162 A C 2.573 180.064 177.584 -0.154 0.000 1.169 162 A CA 1.579 53.539 52.037 -0.129 0.000 0.635 162 A CB -0.373 18.557 19.000 -0.116 0.000 0.810 162 A HN 0.248 nan 8.150 nan 0.000 0.445 163 V N 0.344 120.110 119.914 -0.247 0.000 2.295 163 V HA -0.268 3.852 4.120 0.000 0.000 0.246 163 V C 2.396 178.398 176.094 -0.153 0.000 1.049 163 V CA 2.106 64.248 62.300 -0.263 0.000 1.024 163 V CB -0.721 30.776 31.823 -0.543 0.000 0.648 163 V HN 0.592 nan 8.190 nan 0.000 0.447 164 I N -0.383 120.103 120.570 -0.140 0.000 2.226 164 I HA -0.277 3.893 4.170 0.000 0.000 0.245 164 I C 2.627 178.707 176.117 -0.061 0.000 1.100 164 I CA 1.496 62.748 61.300 -0.080 0.000 1.374 164 I CB -0.498 37.462 38.000 -0.066 0.000 1.057 164 I HN 0.330 nan 8.210 nan 0.000 0.413 165 Q N 0.193 119.953 119.800 -0.067 0.000 2.170 165 Q HA -0.202 4.139 4.340 0.000 0.000 0.203 165 Q C 2.243 178.216 176.000 -0.045 0.000 0.976 165 Q CA 1.294 57.066 55.803 -0.051 0.000 0.858 165 Q CB -0.075 28.632 28.738 -0.051 0.000 0.907 165 Q HN 0.424 nan 8.270 nan 0.000 0.433 166 L N -0.191 121.000 121.223 -0.053 0.000 2.162 166 L HA -0.047 4.293 4.340 0.000 0.000 0.205 166 L C 1.797 178.648 176.870 -0.032 0.000 1.086 166 L CA 1.230 56.045 54.840 -0.041 0.000 0.778 166 L CB -0.012 42.020 42.059 -0.045 0.000 0.928 166 L HN 0.137 nan 8.230 nan 0.000 0.446 167 L N -0.732 120.470 121.223 -0.035 0.000 2.095 167 L HA -0.095 4.245 4.340 0.000 0.000 0.204 167 L C 1.728 178.585 176.870 -0.021 0.000 1.080 167 L CA 0.967 55.794 54.840 -0.023 0.000 0.759 167 L CB -0.324 41.723 42.059 -0.020 0.000 0.914 167 L HN 0.101 nan 8.230 nan 0.000 0.439 168 K N -0.152 120.234 120.400 -0.024 0.000 2.551 168 K HA 0.035 4.355 4.320 0.000 0.000 0.204 168 K C 1.407 177.992 176.600 -0.025 0.000 1.033 168 K CA 0.436 56.709 56.287 -0.022 0.000 1.187 168 K CB 0.158 32.647 32.500 -0.018 0.000 0.900 168 K HN 0.312 nan 8.250 nan 0.000 0.499 169 S N -1.662 114.023 115.700 -0.025 0.000 2.524 169 S HA -0.072 4.398 4.470 0.000 0.000 0.222 169 S C 1.866 176.452 174.600 -0.023 0.000 1.040 169 S CA 0.146 58.332 58.200 -0.023 0.000 0.915 169 S CB 0.056 63.242 63.200 -0.022 0.000 0.831 169 S HN 0.243 nan 8.310 nan 0.000 0.492 170 T N -1.096 113.444 114.554 -0.022 0.000 3.035 170 T HA 0.331 4.681 4.350 0.000 0.000 0.268 170 T C 1.726 176.407 174.700 -0.031 0.000 1.109 170 T CA 0.870 62.958 62.100 -0.020 0.000 1.119 170 T CB -0.862 67.999 68.868 -0.013 0.000 0.900 170 T HN 1.324 nan 8.240 nan 0.000 0.503 171 G N 1.167 109.940 108.800 -0.044 0.000 2.147 171 G HA2 -0.208 3.753 3.960 0.000 0.000 0.244 171 G HA3 -0.208 3.753 3.960 0.000 0.000 0.244 171 G C -0.082 174.743 174.900 -0.125 0.000 1.005 171 G CA 0.158 45.213 45.100 -0.075 0.000 0.713 171 G HN 0.635 nan 8.290 nan 0.000 0.515 172 L N 0.703 121.875 121.223 -0.085 0.000 2.439 172 L HA 0.415 4.755 4.340 0.000 0.000 0.261 172 L C 1.278 178.084 176.870 -0.105 0.000 1.153 172 L CA -1.170 53.627 54.840 -0.072 0.000 0.808 172 L CB 0.424 42.491 42.059 0.013 0.000 1.126 172 L HN 0.196 nan 8.230 nan 0.000 0.460 173 H N 2.104 121.201 119.070 0.044 0.000 2.707 173 H HA 0.039 4.595 4.556 0.000 0.000 0.359 173 H C -1.505 173.870 175.328 0.079 0.000 1.113 173 H CA -1.321 54.765 56.048 0.064 0.000 1.422 173 H CB 0.903 30.710 29.762 0.075 0.000 1.443 173 H HN 0.403 nan 8.280 nan 0.000 0.591 174 P HA -0.238 nan 4.420 nan 0.000 0.215 174 P C 1.636 179.037 177.300 0.169 0.000 1.157 174 P CA 1.317 64.507 63.100 0.151 0.000 0.874 174 P CB -0.059 31.736 31.700 0.157 0.000 0.790 175 F N 1.497 121.489 119.950 0.070 0.000 2.216 175 F HA -0.140 4.388 4.527 0.000 0.000 0.300 175 F C 2.061 177.886 175.800 0.041 0.000 1.085 175 F CA 1.488 59.513 58.000 0.041 0.000 1.326 175 F CB -0.614 38.401 39.000 0.025 0.000 1.027 175 F HN -0.086 nan 8.300 nan 0.000 0.497 176 E N -0.325 119.885 120.200 0.016 0.000 2.072 176 E HA -0.169 4.182 4.350 0.000 0.000 0.191 176 E C 2.313 178.856 176.600 -0.094 0.000 0.985 176 E CA 1.522 57.881 56.400 -0.069 0.000 0.801 176 E CB -0.414 29.323 29.700 0.062 0.000 0.750 176 E HN 0.292 nan 8.360 nan 0.000 0.452 177 V N 1.558 121.452 119.914 -0.033 0.000 2.332 177 V HA -0.296 3.824 4.120 0.000 0.000 0.248 177 V C 2.332 178.395 176.094 -0.052 0.000 1.055 177 V CA 1.938 64.223 62.300 -0.025 0.000 1.038 177 V CB -0.743 31.082 31.823 0.003 0.000 0.651 177 V HN 0.339 nan 8.190 nan 0.000 0.450 178 A N -1.128 121.635 122.820 -0.095 0.000 1.929 178 A HA -0.169 4.151 4.320 0.000 0.000 0.216 178 A C 2.198 179.684 177.584 -0.164 0.000 1.176 178 A CA 1.185 53.160 52.037 -0.104 0.000 0.628 178 A CB -0.347 18.594 19.000 -0.098 0.000 0.816 178 A HN 0.505 nan 8.150 nan 0.000 0.444 179 Q N -0.328 119.289 119.800 -0.305 0.000 2.172 179 Q HA 0.000 4.340 4.340 0.000 0.000 0.200 179 Q C 2.086 178.006 176.000 -0.134 0.000 0.964 179 Q CA 0.973 56.603 55.803 -0.287 0.000 0.855 179 Q CB -0.341 28.133 28.738 -0.440 0.000 0.918 179 Q HN 0.709 nan 8.270 nan 0.000 0.444 180 L N -0.658 120.510 121.223 -0.092 0.000 2.109 180 L HA -0.044 4.296 4.340 0.000 0.000 0.207 180 L C 1.664 178.545 176.870 0.019 0.000 1.086 180 L CA 1.062 55.884 54.840 -0.030 0.000 0.760 180 L CB -0.275 41.776 42.059 -0.014 0.000 0.910 180 L HN 0.157 nan 8.230 nan 0.000 0.437 181 G N -1.636 107.191 108.800 0.045 0.000 3.782 181 G HA2 0.218 4.178 3.960 0.000 0.000 0.288 181 G HA3 0.218 4.178 3.960 0.000 0.000 0.288 181 G C 0.716 175.680 174.900 0.108 0.000 1.300 181 G CA 0.572 45.769 45.100 0.162 0.000 1.261 181 G HN 0.400 nan 8.290 nan 0.000 0.591 182 S N -1.350 114.349 115.700 -0.001 0.000 2.551 182 S HA 0.282 4.752 4.470 0.000 0.000 0.276 182 S C 0.111 174.675 174.600 -0.060 0.000 1.051 182 S CA -0.279 57.895 58.200 -0.044 0.000 1.377 182 S CB 0.130 63.314 63.200 -0.026 0.000 1.208 182 S HN 0.104 nan 8.310 nan 0.000 0.656 183 L N 2.274 123.467 121.223 -0.050 0.000 2.346 183 L HA 0.853 5.194 4.340 0.000 0.000 0.274 183 L C 0.018 176.868 176.870 -0.033 0.000 1.007 183 L CA -1.091 53.725 54.840 -0.040 0.000 0.818 183 L CB 1.794 43.830 42.059 -0.039 0.000 1.284 183 L HN 0.222 nan 8.230 nan 0.000 0.424 184 A N 2.082 124.889 122.820 -0.021 0.000 2.475 184 A HA 0.409 4.729 4.320 0.000 0.000 0.293 184 A C -0.327 177.254 177.584 -0.006 0.000 1.252 184 A CA -0.166 51.862 52.037 -0.015 0.000 0.920 184 A CB -0.708 18.293 19.000 0.000 0.000 1.125 184 A HN 0.721 nan 8.150 nan 0.000 0.528 185 C N 2.296 121.594 119.300 -0.004 0.000 2.379 185 C HA 0.580 5.041 4.460 0.000 0.000 0.323 185 C C 0.655 175.648 174.990 0.005 0.000 1.262 185 C CA -0.600 58.419 59.018 0.001 0.000 1.581 185 C CB 1.235 28.976 27.740 0.001 0.000 2.221 185 C HN 0.911 nan 8.230 nan 0.000 0.497 186 D N 0.272 120.676 120.400 0.005 0.000 2.482 186 D HA 0.100 4.740 4.640 0.000 0.000 0.251 186 D C 0.342 176.646 176.300 0.006 0.000 1.073 186 D CA 0.819 54.823 54.000 0.006 0.000 0.892 186 D CB 0.659 41.462 40.800 0.006 0.000 1.202 186 D HN 0.577 nan 8.370 nan 0.000 0.496 187 T N -0.171 114.386 114.554 0.006 0.000 2.916 187 T HA 0.568 4.918 4.350 0.000 0.000 0.292 187 T C 1.029 175.732 174.700 0.006 0.000 1.055 187 T CA -0.421 61.682 62.100 0.006 0.000 1.009 187 T CB 2.422 71.293 68.868 0.006 0.000 1.118 187 T HN -0.092 nan 8.240 nan 0.000 0.497 188 A N 0.663 123.487 122.820 0.007 0.000 1.930 188 A HA -0.062 4.258 4.320 0.000 0.000 0.217 188 A C 1.786 179.374 177.584 0.008 0.000 1.175 188 A CA 1.459 53.501 52.037 0.008 0.000 0.627 188 A CB -0.597 18.408 19.000 0.008 0.000 0.815 188 A HN 0.780 nan 8.150 nan 0.000 0.443 189 D N -0.840 119.564 120.400 0.007 0.000 2.224 189 D HA -0.087 4.553 4.640 0.000 0.000 0.205 189 D C 1.833 178.137 176.300 0.007 0.000 0.965 189 D CA 1.070 55.074 54.000 0.007 0.000 0.852 189 D CB -0.166 40.638 40.800 0.006 0.000 0.947 189 D HN 0.707 nan 8.370 nan 0.000 0.494 190 E N -0.192 120.011 120.200 0.006 0.000 2.208 190 E HA -0.048 4.302 4.350 0.000 0.000 0.193 190 E C 1.719 178.321 176.600 0.003 0.000 0.988 190 E CA 0.623 57.025 56.400 0.004 0.000 0.828 190 E CB 0.229 29.932 29.700 0.004 0.000 0.763 190 E HN 0.175 nan 8.360 nan 0.000 0.478 191 A N 1.000 123.823 122.820 0.004 0.000 1.871 191 A HA 0.021 4.341 4.320 0.000 0.000 0.211 191 A C 1.840 179.428 177.584 0.006 0.000 1.207 191 A CA 0.595 52.634 52.037 0.003 0.000 0.620 191 A CB -0.006 18.997 19.000 0.004 0.000 0.860 191 A HN 0.004 nan 8.150 nan 0.000 0.450 192 K N 0.057 120.463 120.400 0.010 0.000 2.487 192 K HA 0.047 4.367 4.320 0.000 0.000 0.192 192 K C 0.679 177.288 176.600 0.015 0.000 1.027 192 K CA 1.073 57.368 56.287 0.015 0.000 1.054 192 K CB 0.046 32.555 32.500 0.015 0.000 0.824 192 K HN 0.468 nan 8.250 nan 0.000 0.510 193 T N 0.279 114.840 114.554 0.013 0.000 2.990 193 T HA 0.165 4.515 4.350 0.000 0.000 0.249 193 T C 1.680 176.388 174.700 0.014 0.000 1.039 193 T CA -0.019 62.089 62.100 0.013 0.000 1.036 193 T CB 0.323 69.197 68.868 0.010 0.000 0.994 193 T HN 0.058 nan 8.240 nan 0.000 0.489 194 L N 0.339 121.569 121.223 0.012 0.000 2.202 194 L HA 0.375 4.715 4.340 0.000 0.000 0.205 194 L C 0.354 177.237 176.870 0.022 0.000 1.083 194 L CA 0.895 55.743 54.840 0.012 0.000 0.790 194 L CB 0.061 42.121 42.059 0.001 0.000 0.942 194 L HN 0.199 nan 8.230 nan 0.000 0.452 195 I N 1.061 121.643 120.570 0.020 0.000 2.557 195 I HA 0.166 4.336 4.170 0.000 0.000 0.277 195 I C -1.736 174.407 176.117 0.043 0.000 1.106 195 I CA -1.270 60.051 61.300 0.036 0.000 1.180 195 I CB 1.074 39.077 38.000 0.005 0.000 1.392 195 I HN -0.139 nan 8.210 nan 0.000 0.506 196 P HA -0.052 nan 4.420 nan 0.000 0.241 196 P C 1.289 178.611 177.300 0.038 0.000 1.191 196 P CA 0.639 63.760 63.100 0.036 0.000 0.771 196 P CB 0.225 31.942 31.700 0.030 0.000 0.929 197 S N -0.475 115.257 115.700 0.054 0.000 2.423 197 S HA -0.088 4.382 4.470 0.000 0.000 0.231 197 S C 1.882 176.510 174.600 0.046 0.000 1.014 197 S CA 0.631 58.859 58.200 0.048 0.000 0.965 197 S CB -1.486 61.761 63.200 0.077 0.000 0.785 197 S HN 0.075 nan 8.310 nan 0.000 0.495 198 L N 1.171 122.425 121.223 0.052 0.000 1.950 198 L HA -0.101 4.240 4.340 0.000 0.000 0.210 198 L C 2.145 179.039 176.870 0.040 0.000 1.079 198 L CA 1.300 56.171 54.840 0.052 0.000 0.754 198 L CB -1.166 40.919 42.059 0.042 0.000 0.889 198 L HN 0.235 nan 8.230 nan 0.000 0.433 199 N N -0.643 118.075 118.700 0.030 0.000 2.757 199 N HA -0.348 4.392 4.740 0.000 0.000 0.164 199 N C 1.030 176.554 175.510 0.024 0.000 0.240 199 N CA 2.687 55.751 53.050 0.024 0.000 1.823 199 N CB -1.074 37.425 38.487 0.020 0.000 1.236 199 N HN 0.358 nan 8.380 nan 0.000 0.414 200 N N 0.310 119.026 118.700 0.026 0.000 2.205 200 N HA 0.199 4.939 4.740 0.000 0.000 0.201 200 N C 0.872 176.402 175.510 0.034 0.000 1.128 200 N CA 0.152 53.217 53.050 0.026 0.000 0.867 200 N CB 0.388 38.888 38.487 0.022 0.000 0.996 200 N HN 0.410 nan 8.380 nan 0.000 0.503 201 K N 0.144 120.571 120.400 0.045 0.000 2.211 201 K HA 0.088 4.408 4.320 0.000 0.000 0.203 201 K C 0.200 176.827 176.600 0.045 0.000 1.050 201 K CA 0.739 57.062 56.287 0.060 0.000 0.945 201 K CB 0.785 33.343 32.500 0.096 0.000 0.732 201 K HN 0.190 nan 8.250 nan 0.000 0.451 202 I N 0.328 120.920 120.570 0.035 0.000 2.722 202 I HA 0.048 4.218 4.170 0.000 0.000 0.295 202 I C -0.731 175.397 176.117 0.020 0.000 1.161 202 I CA -0.780 60.535 61.300 0.025 0.000 1.032 202 I CB 2.036 40.050 38.000 0.023 0.000 1.244 202 I HN -0.007 nan 8.210 nan 0.000 0.421 203 S N 3.180 118.889 115.700 0.015 0.000 2.579 203 S HA 0.151 4.622 4.470 0.000 0.000 0.275 203 S C 0.443 175.050 174.600 0.011 0.000 1.345 203 S CA -0.286 57.921 58.200 0.013 0.000 1.031 203 S CB 1.192 64.398 63.200 0.010 0.000 0.892 203 S HN 0.672 nan 8.310 nan 0.000 0.529 204 D N 1.048 121.455 120.400 0.010 0.000 2.149 204 D HA -0.088 4.552 4.640 0.000 0.000 0.198 204 D C 1.281 177.585 176.300 0.008 0.000 0.990 204 D CA 1.521 55.527 54.000 0.009 0.000 0.839 204 D CB -0.185 40.620 40.800 0.009 0.000 0.948 204 D HN 0.616 nan 8.370 nan 0.000 0.460 205 D N 0.443 120.847 120.400 0.007 0.000 2.117 205 D HA -0.122 4.518 4.640 0.000 0.000 0.198 205 D C 1.936 178.240 176.300 0.006 0.000 0.982 205 D CA 0.692 54.695 54.000 0.006 0.000 0.828 205 D CB -0.099 40.704 40.800 0.005 0.000 0.967 205 D HN 0.188 nan 8.370 nan 0.000 0.464 206 E N 0.509 120.713 120.200 0.006 0.000 2.077 206 E HA -0.128 4.222 4.350 0.000 0.000 0.193 206 E C 2.224 178.827 176.600 0.006 0.000 0.989 206 E CA 0.276 56.679 56.400 0.005 0.000 0.800 206 E CB -0.211 29.493 29.700 0.006 0.000 0.746 206 E HN 0.187 nan 8.360 nan 0.000 0.452 207 L N 1.196 122.423 121.223 0.008 0.000 2.156 207 L HA -0.131 4.209 4.340 0.000 0.000 0.208 207 L C 2.184 179.059 176.870 0.008 0.000 1.095 207 L CA 1.505 56.350 54.840 0.009 0.000 0.770 207 L CB -0.165 41.900 42.059 0.011 0.000 0.914 207 L HN -0.040 nan 8.230 nan 0.000 0.439 208 E N -0.330 119.875 120.200 0.008 0.000 2.110 208 E HA -0.201 4.149 4.350 0.000 0.000 0.193 208 E C 2.316 178.921 176.600 0.007 0.000 0.988 208 E CA 1.252 57.656 56.400 0.007 0.000 0.804 208 E CB -0.004 29.700 29.700 0.006 0.000 0.745 208 E HN 0.370 nan 8.360 nan 0.000 0.458 209 R N -0.221 120.283 120.500 0.006 0.000 2.073 209 R HA -0.086 4.254 4.340 0.000 0.000 0.234 209 R C 2.459 178.763 176.300 0.006 0.000 1.134 209 R CA 1.599 57.702 56.100 0.004 0.000 0.952 209 R CB -0.459 29.842 30.300 0.002 0.000 0.850 209 R HN 0.278 nan 8.270 nan 0.000 0.433 210 I N 1.029 121.602 120.570 0.006 0.000 2.208 210 I HA -0.299 3.871 4.170 0.000 0.000 0.245 210 I C 2.199 178.326 176.117 0.016 0.000 1.097 210 I CA 1.357 62.662 61.300 0.007 0.000 1.363 210 I CB -0.324 37.680 38.000 0.006 0.000 1.051 210 I HN 0.137 nan 8.210 nan 0.000 0.413 211 L N 0.314 121.546 121.223 0.016 0.000 2.141 211 L HA -0.176 4.164 4.340 0.000 0.000 0.209 211 L C 2.503 179.386 176.870 0.021 0.000 1.094 211 L CA 1.355 56.208 54.840 0.021 0.000 0.763 211 L CB -0.588 41.480 42.059 0.015 0.000 0.908 211 L HN 0.192 nan 8.230 nan 0.000 0.437 212 K N 0.229 120.638 120.400 0.015 0.000 2.097 212 K HA -0.138 4.182 4.320 0.000 0.000 0.205 212 K C 1.830 178.439 176.600 0.016 0.000 1.050 212 K CA 1.152 57.447 56.287 0.013 0.000 0.938 212 K CB 0.004 32.509 32.500 0.008 0.000 0.718 212 K HN 0.332 nan 8.250 nan 0.000 0.442 213 E N 0.468 120.676 120.200 0.014 0.000 2.482 213 E HA -0.048 4.302 4.350 0.000 0.000 0.196 213 E C 1.657 178.272 176.600 0.025 0.000 1.047 213 E CA 0.251 56.658 56.400 0.011 0.000 0.869 213 E CB 0.195 29.895 29.700 0.000 0.000 0.836 213 E HN 0.226 nan 8.360 nan 0.000 0.520 214 L N 0.302 121.552 121.223 0.045 0.000 2.202 214 L HA -0.088 4.252 4.340 0.000 0.000 0.205 214 L C 2.523 179.456 176.870 0.104 0.000 1.083 214 L CA 0.914 55.812 54.840 0.096 0.000 0.790 214 L CB -0.085 42.037 42.059 0.106 0.000 0.942 214 L HN 0.137 nan 8.230 nan 0.000 0.452 215 S N -0.639 115.094 115.700 0.056 0.000 2.423 215 S HA -0.113 4.357 4.470 0.000 0.000 0.231 215 S C 1.660 176.279 174.600 0.032 0.000 1.014 215 S CA 1.119 59.340 58.200 0.036 0.000 0.965 215 S CB -0.437 62.774 63.200 0.019 0.000 0.785 215 S HN 0.359 nan 8.310 nan 0.000 0.495 216 N N 1.761 120.479 118.700 0.031 0.000 2.171 216 N HA 0.131 4.871 4.740 0.000 0.000 0.184 216 N C 1.210 176.738 175.510 0.030 0.000 1.021 216 N CA 0.884 53.947 53.050 0.021 0.000 0.854 216 N CB -0.599 37.895 38.487 0.012 0.000 0.994 216 N HN 0.292 nan 8.380 nan 0.000 0.426 217 L N 1.017 122.270 121.223 0.049 0.000 2.599 217 L HA 0.109 4.449 4.340 0.000 0.000 0.230 217 L C 0.513 177.479 176.870 0.160 0.000 1.141 217 L CA 0.302 55.178 54.840 0.060 0.000 0.877 217 L CB -0.488 41.575 42.059 0.006 0.000 1.009 217 L HN 0.168 nan 8.230 nan 0.000 0.447 218 E N 0.574 120.866 120.200 0.152 0.000 2.238 218 E HA 0.022 4.372 4.350 0.000 0.000 0.264 218 E C -0.324 176.288 176.600 0.019 0.000 1.136 218 E CA -0.207 56.257 56.400 0.107 0.000 0.929 218 E CB 0.318 30.022 29.700 0.006 0.000 1.010 218 E HN 0.166 nan 8.360 nan 0.000 0.440 219 T N 4.602 119.163 114.554 0.012 0.000 2.918 219 T HA 0.164 4.514 4.350 0.000 0.000 0.302 219 T C 0.620 175.207 174.700 -0.188 0.000 1.045 219 T CA -0.440 61.618 62.100 -0.070 0.000 1.114 219 T CB 0.510 69.341 68.868 -0.062 0.000 0.965 219 T HN 0.370 nan 8.240 nan 0.000 0.540 220 L N 1.820 122.961 121.223 -0.138 0.000 2.472 220 L HA 0.388 4.728 4.340 0.000 0.000 0.260 220 L C 0.011 176.777 176.870 -0.174 0.000 1.209 220 L CA -0.468 54.301 54.840 -0.118 0.000 0.817 220 L CB 0.236 42.272 42.059 -0.039 0.000 1.106 220 L HN 0.641 nan 8.230 nan 0.000 0.479 221 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 221 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 221 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.079 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758