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 2drv_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLYXRFTENF ERAKKEALXS LEIALRKGEV DEDIIPLLKK INSIENYFTT DATA SEQUENCE SSCSGRISVX EXPHFGDKVN AKWLGKWHRE VSLYEVLEAI KKHRSGQLWF DATA SEQUENCE LVRSPILHVG AKTLEDAVKL VNLAVSCGFK YSNIKSISNK KLIVEIRSTE DATA SEQUENCE RXDVLLGENG EIFVGEEYLN KIVEIANDQX RRFKEKLKRL ESKINAL 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.881 176.870 0.018 0.000 1.165 2 L CA 0.000 54.863 54.840 0.038 0.000 0.813 2 L CB 0.000 42.108 42.059 0.081 0.000 0.961 3 L N 6.473 127.742 121.223 0.078 0.000 2.259 3 L HA 0.387 4.719 4.340 -0.014 0.000 0.288 3 L C -0.192 176.802 176.870 0.206 0.000 1.051 3 L CA -0.683 54.200 54.840 0.072 0.000 0.824 3 L CB 0.468 42.567 42.059 0.066 0.000 1.206 3 L HN 0.560 nan 8.230 nan 0.000 0.429 7 F N 0.989 120.993 119.950 0.090 0.000 2.293 7 F HA 0.071 4.595 4.527 -0.005 0.000 0.300 7 F C 1.631 177.525 175.800 0.157 0.000 1.086 7 F CA 1.561 59.633 58.000 0.121 0.000 1.375 7 F CB -0.958 38.112 39.000 0.117 0.000 1.045 7 F HN -0.232 nan 8.300 nan 0.000 0.516 8 T N 0.312 114.426 114.554 -0.732 0.000 2.812 8 T HA -0.119 4.222 4.350 -0.014 0.000 0.264 8 T C 1.591 176.214 174.700 -0.129 0.000 1.042 8 T CA 1.676 63.469 62.100 -0.511 0.000 1.140 8 T CB -0.284 68.187 68.868 -0.663 0.000 0.870 8 T HN 0.412 nan 8.240 nan 0.000 0.445 9 E N 1.250 121.386 120.200 -0.107 0.000 2.153 9 E HA -0.061 4.281 4.350 -0.014 0.000 0.194 9 E C 1.723 178.346 176.600 0.038 0.000 0.988 9 E CA 0.755 57.141 56.400 -0.023 0.000 0.811 9 E CB 0.003 29.691 29.700 -0.020 0.000 0.746 9 E HN 0.302 nan 8.360 nan 0.000 0.466 10 N N -0.189 118.556 118.700 0.075 0.000 2.336 10 N HA -0.021 4.711 4.740 -0.014 0.000 0.189 10 N C 1.018 176.601 175.510 0.121 0.000 1.113 10 N CA 0.074 53.177 53.050 0.088 0.000 0.858 10 N CB 0.051 38.597 38.487 0.097 0.000 0.970 10 N HN 0.108 nan 8.380 nan 0.000 0.471 11 F N 2.474 122.452 119.950 0.048 0.000 2.065 11 F HA -0.225 4.292 4.527 -0.016 0.000 0.298 11 F C 2.401 178.224 175.800 0.037 0.000 1.112 11 F CA 1.725 59.786 58.000 0.102 0.000 1.212 11 F CB -0.043 39.012 39.000 0.092 0.000 0.975 11 F HN 0.086 nan 8.300 nan 0.000 0.476 12 E N -0.076 120.158 120.200 0.056 0.000 2.097 12 E HA -0.312 4.030 4.350 -0.014 0.000 0.196 12 E C 2.499 178.981 176.600 -0.197 0.000 1.000 12 E CA 1.568 57.928 56.400 -0.066 0.000 0.804 12 E CB -0.257 29.463 29.700 0.033 0.000 0.740 12 E HN 0.415 nan 8.360 nan 0.000 0.454 13 R N -0.266 120.147 120.500 -0.146 0.000 2.066 13 R HA -0.084 4.248 4.340 -0.014 0.000 0.232 13 R C 2.307 178.444 176.300 -0.273 0.000 1.131 13 R CA 1.283 57.286 56.100 -0.161 0.000 0.955 13 R CB -0.293 29.953 30.300 -0.090 0.000 0.851 13 R HN 0.223 nan 8.270 nan 0.000 0.432 14 A N 1.064 123.686 122.820 -0.329 0.000 1.908 14 A HA -0.235 4.076 4.320 -0.014 0.000 0.218 14 A C 2.047 179.028 177.584 -1.005 0.000 1.181 14 A CA 1.812 53.542 52.037 -0.511 0.000 0.627 14 A CB -0.464 18.339 19.000 -0.328 0.000 0.818 14 A HN 0.374 nan 8.150 nan 0.000 0.445 15 K N -0.126 119.612 120.400 -1.103 0.000 2.057 15 K HA -0.134 4.178 4.320 -0.014 0.000 0.206 15 K C 2.007 178.275 176.600 -0.553 0.000 1.050 15 K CA 1.634 57.283 56.287 -1.062 0.000 0.935 15 K CB -0.169 31.879 32.500 -0.753 0.000 0.715 15 K HN 0.432 nan 8.250 nan 0.000 0.439 16 K N 0.555 120.724 120.400 -0.384 0.000 2.063 16 K HA -0.168 4.144 4.320 -0.014 0.000 0.208 16 K C 2.025 178.493 176.600 -0.220 0.000 1.048 16 K CA 1.977 58.126 56.287 -0.230 0.000 0.928 16 K CB -0.035 32.366 32.500 -0.166 0.000 0.713 16 K HN 0.306 nan 8.250 nan 0.000 0.442 17 E N 0.424 120.465 120.200 -0.265 0.000 2.072 17 E HA -0.170 4.172 4.350 -0.014 0.000 0.191 17 E C 2.085 178.561 176.600 -0.206 0.000 0.985 17 E CA 0.995 57.272 56.400 -0.206 0.000 0.801 17 E CB -0.120 29.464 29.700 -0.194 0.000 0.750 17 E HN 0.320 nan 8.360 nan 0.000 0.452 18 A N 1.527 124.152 122.820 -0.325 0.000 1.933 18 A HA -0.093 4.219 4.320 -0.014 0.000 0.218 18 A C 1.498 179.017 177.584 -0.108 0.000 1.175 18 A CA 0.741 52.649 52.037 -0.216 0.000 0.628 18 A CB -0.611 18.193 19.000 -0.326 0.000 0.814 18 A HN 0.056 nan 8.150 nan 0.000 0.444 22 L N 3.326 124.539 121.223 -0.018 0.000 2.027 22 L HA 0.185 4.517 4.340 -0.014 0.000 0.206 22 L C 2.133 178.995 176.870 -0.014 0.000 1.074 22 L CA 2.636 57.471 54.840 -0.009 0.000 0.745 22 L CB -0.601 41.462 42.059 0.006 0.000 0.898 22 L HN 0.516 nan 8.230 nan 0.000 0.433 23 E N -0.331 119.860 120.200 -0.016 0.000 2.070 23 E HA -0.303 4.039 4.350 -0.014 0.000 0.197 23 E C 2.333 178.923 176.600 -0.017 0.000 1.004 23 E CA 2.137 58.528 56.400 -0.015 0.000 0.805 23 E CB -0.365 29.324 29.700 -0.018 0.000 0.744 23 E HN 0.664 nan 8.360 nan 0.000 0.451 24 I N 0.045 120.602 120.570 -0.021 0.000 2.286 24 I HA -0.178 3.984 4.170 -0.014 0.000 0.245 24 I C 2.301 178.405 176.117 -0.023 0.000 1.104 24 I CA 1.175 62.462 61.300 -0.021 0.000 1.397 24 I CB -0.196 37.790 38.000 -0.024 0.000 1.072 24 I HN 0.208 nan 8.210 nan 0.000 0.417 25 A N 1.102 123.907 122.820 -0.025 0.000 1.940 25 A HA -0.185 4.127 4.320 -0.014 0.000 0.219 25 A C 2.223 179.790 177.584 -0.028 0.000 1.176 25 A CA 1.495 53.514 52.037 -0.030 0.000 0.631 25 A CB -0.837 18.143 19.000 -0.033 0.000 0.814 25 A HN 0.528 nan 8.150 nan 0.000 0.446 26 L N -1.277 119.933 121.223 -0.021 0.000 2.027 26 L HA -0.162 4.169 4.340 -0.014 0.000 0.206 26 L C 2.868 179.729 176.870 -0.014 0.000 1.074 26 L CA 1.409 56.239 54.840 -0.017 0.000 0.745 26 L CB -0.472 41.581 42.059 -0.010 0.000 0.898 26 L HN 0.336 nan 8.230 nan 0.000 0.433 27 R N 0.240 120.732 120.500 -0.014 0.000 2.120 27 R HA -0.165 4.167 4.340 -0.014 0.000 0.234 27 R C 1.938 178.230 176.300 -0.013 0.000 1.123 27 R CA 1.221 57.314 56.100 -0.011 0.000 0.975 27 R CB -0.146 30.147 30.300 -0.012 0.000 0.866 27 R HN 0.305 nan 8.270 nan 0.000 0.446 28 K N -0.677 119.712 120.400 -0.018 0.000 2.444 28 K HA 0.074 4.386 4.320 -0.014 0.000 0.193 28 K C 0.583 177.170 176.600 -0.022 0.000 1.024 28 K CA 0.455 56.730 56.287 -0.020 0.000 1.077 28 K CB 0.769 33.254 32.500 -0.024 0.000 0.833 28 K HN 0.333 nan 8.250 nan 0.000 0.517 29 G N 2.056 110.843 108.800 -0.021 0.000 2.246 29 G HA2 -0.283 3.669 3.960 -0.014 0.000 0.273 29 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.273 29 G C 0.131 175.008 174.900 -0.038 0.000 1.055 29 G CA 0.349 45.435 45.100 -0.022 0.000 0.851 29 G HN 0.483 nan 8.290 nan 0.000 0.500 30 E N -1.271 118.900 120.200 -0.048 0.000 2.481 30 E HA 0.251 4.593 4.350 -0.014 0.000 0.198 30 E C 0.725 177.272 176.600 -0.090 0.000 1.027 30 E CA -0.025 56.334 56.400 -0.069 0.000 0.900 30 E CB 0.948 30.610 29.700 -0.063 0.000 0.993 30 E HN 0.392 nan 8.360 nan 0.000 0.482 31 V N 2.381 122.248 119.914 -0.078 0.000 2.472 31 V HA 0.075 4.186 4.120 -0.014 0.000 0.290 31 V C -0.089 175.933 176.094 -0.119 0.000 1.037 31 V CA -0.962 61.284 62.300 -0.090 0.000 0.908 31 V CB 1.466 33.255 31.823 -0.056 0.000 0.985 31 V HN 0.059 nan 8.190 nan 0.000 0.454 32 D N 4.515 124.811 120.400 -0.174 0.000 2.402 32 D HA -0.023 4.609 4.640 -0.014 0.000 0.268 32 D C 1.492 177.749 176.300 -0.072 0.000 1.294 32 D CA 0.084 53.934 54.000 -0.249 0.000 0.945 32 D CB 0.929 41.562 40.800 -0.278 0.000 1.112 32 D HN 0.737 nan 8.370 nan 0.000 0.517 33 E N 2.575 122.773 120.200 -0.005 0.000 2.219 33 E HA -0.296 4.046 4.350 -0.014 0.000 0.198 33 E C 1.073 177.712 176.600 0.065 0.000 0.998 33 E CA 0.959 57.384 56.400 0.042 0.000 0.818 33 E CB -0.100 29.641 29.700 0.069 0.000 0.741 33 E HN 0.463 nan 8.360 nan 0.000 0.477 34 D N 1.702 122.167 120.400 0.109 0.000 2.149 34 D HA -0.187 4.445 4.640 -0.014 0.000 0.194 34 D C 1.895 178.239 176.300 0.072 0.000 1.001 34 D CA 2.218 56.287 54.000 0.115 0.000 0.849 34 D CB -0.036 40.873 40.800 0.181 0.000 0.939 34 D HN 0.564 nan 8.370 nan 0.000 0.449 35 I N -2.346 118.251 120.570 0.044 0.000 3.914 35 I HA 0.207 4.369 4.170 -0.014 0.000 0.333 35 I C 1.816 177.937 176.117 0.008 0.000 1.449 35 I CA -0.375 60.939 61.300 0.024 0.000 1.135 35 I CB -0.072 37.931 38.000 0.005 0.000 1.073 35 I HN -0.172 nan 8.210 nan 0.000 0.401 36 I N 2.260 122.837 120.570 0.012 0.000 2.163 36 I HA -0.132 4.030 4.170 -0.014 0.000 0.243 36 I C -0.204 175.920 176.117 0.011 0.000 1.085 36 I CA 1.793 63.097 61.300 0.007 0.000 1.347 36 I CB -1.505 36.501 38.000 0.009 0.000 1.044 36 I HN 0.251 nan 8.210 nan 0.000 0.408 37 P HA -0.194 nan 4.420 nan 0.000 0.215 37 P C 1.809 179.118 177.300 0.015 0.000 1.153 37 P CA 1.184 64.295 63.100 0.019 0.000 0.853 37 P CB 0.013 31.727 31.700 0.024 0.000 0.788 38 L N -0.900 120.329 121.223 0.011 0.000 2.017 38 L HA -0.133 4.199 4.340 -0.014 0.000 0.208 38 L C 2.143 179.007 176.870 -0.010 0.000 1.073 38 L CA 1.806 56.645 54.840 -0.002 0.000 0.745 38 L CB -1.405 40.648 42.059 -0.009 0.000 0.894 38 L HN -0.123 nan 8.230 nan 0.000 0.432 39 L N -0.667 120.551 121.223 -0.008 0.000 2.046 39 L HA -0.233 4.099 4.340 -0.014 0.000 0.208 39 L C 2.593 179.475 176.870 0.019 0.000 1.077 39 L CA 1.546 56.385 54.840 -0.002 0.000 0.747 39 L CB -0.648 41.410 42.059 -0.003 0.000 0.896 39 L HN 0.261 nan 8.230 nan 0.000 0.432 40 K N 0.085 120.496 120.400 0.020 0.000 2.097 40 K HA -0.218 4.094 4.320 -0.014 0.000 0.206 40 K C 2.160 178.781 176.600 0.036 0.000 1.049 40 K CA 1.219 57.523 56.287 0.029 0.000 0.933 40 K CB -0.084 32.430 32.500 0.023 0.000 0.717 40 K HN 0.004 nan 8.250 nan 0.000 0.442 41 K N 1.742 122.158 120.400 0.027 0.000 2.057 41 K HA -0.062 4.250 4.320 -0.014 0.000 0.206 41 K C 1.754 178.376 176.600 0.038 0.000 1.050 41 K CA 1.170 57.474 56.287 0.029 0.000 0.935 41 K CB -0.205 32.305 32.500 0.016 0.000 0.715 41 K HN 0.058 nan 8.250 nan 0.000 0.439 42 I N 1.073 121.656 120.570 0.022 0.000 2.226 42 I HA -0.293 3.869 4.170 -0.014 0.000 0.245 42 I C 1.730 177.917 176.117 0.116 0.000 1.100 42 I CA 1.230 62.546 61.300 0.026 0.000 1.374 42 I CB -0.393 37.592 38.000 -0.025 0.000 1.057 42 I HN 0.262 nan 8.210 nan 0.000 0.413 43 N N 0.555 119.323 118.700 0.113 0.000 2.453 43 N HA -0.117 4.615 4.740 -0.014 0.000 0.183 43 N C 1.942 177.535 175.510 0.137 0.000 1.041 43 N CA 1.522 54.662 53.050 0.150 0.000 0.900 43 N CB -0.097 38.459 38.487 0.115 0.000 0.961 43 N HN 0.409 nan 8.380 nan 0.000 0.443 44 S N -0.009 115.756 115.700 0.108 0.000 2.489 44 S HA 0.042 4.504 4.470 -0.014 0.000 0.228 44 S C 0.852 175.521 174.600 0.116 0.000 0.995 44 S CA -0.008 58.247 58.200 0.093 0.000 0.934 44 S CB 0.006 63.246 63.200 0.067 0.000 0.771 44 S HN -0.008 nan 8.310 nan 0.000 0.522 45 I N 2.828 123.495 120.570 0.162 0.000 2.371 45 I HA 0.262 4.424 4.170 -0.014 0.000 0.290 45 I C 1.626 177.867 176.117 0.207 0.000 1.028 45 I CA -0.326 61.094 61.300 0.199 0.000 1.345 45 I CB 0.814 39.002 38.000 0.313 0.000 1.407 45 I HN 0.401 nan 8.210 nan 0.000 0.501 46 E N 5.428 125.707 120.200 0.133 0.000 2.086 46 E HA -0.253 4.089 4.350 -0.014 0.000 0.200 46 E C 0.648 177.321 176.600 0.121 0.000 1.012 46 E CA 1.737 58.208 56.400 0.118 0.000 0.812 46 E CB 0.251 29.982 29.700 0.050 0.000 0.743 46 E HN 0.584 nan 8.360 nan 0.000 0.453 47 N N -0.512 118.113 118.700 -0.126 0.000 2.313 47 N HA 0.068 4.800 4.740 -0.014 0.000 0.207 47 N C -1.132 174.034 175.510 -0.574 0.000 1.141 47 N CA 0.385 53.126 53.050 -0.516 0.000 0.830 47 N CB 0.321 38.361 38.487 -0.746 0.000 1.008 47 N HN 0.166 nan 8.380 nan 0.000 0.481 48 Y N -0.274 120.228 120.300 0.337 0.000 2.615 48 Y HA 0.550 5.090 4.550 -0.016 0.000 0.341 48 Y C -0.488 175.613 175.900 0.335 0.000 1.089 48 Y CA -1.579 56.673 58.100 0.254 0.000 1.049 48 Y CB 1.257 39.756 38.460 0.065 0.000 1.296 48 Y HN -0.066 nan 8.280 nan 0.000 0.470 49 F N -1.679 118.475 119.950 0.339 0.000 2.668 49 F HA 0.802 5.321 4.527 -0.013 0.000 0.309 49 F C -0.895 174.971 175.800 0.110 0.000 1.117 49 F CA -1.220 56.866 58.000 0.143 0.000 0.951 49 F CB 1.151 40.150 39.000 -0.002 0.000 1.323 49 F HN 0.432 nan 8.300 nan 0.000 0.451 50 T N -0.756 113.985 114.554 0.311 0.000 2.925 50 T HA 0.815 5.157 4.350 -0.014 0.000 0.285 50 T C -0.246 174.607 174.700 0.256 0.000 1.021 50 T CA 0.024 62.231 62.100 0.178 0.000 1.042 50 T CB 1.687 70.604 68.868 0.082 0.000 1.037 50 T HN 1.143 nan 8.240 nan 0.000 0.481 51 T N -1.142 113.522 114.554 0.184 0.000 2.807 51 T HA 0.587 4.929 4.350 -0.014 0.000 0.277 51 T C 0.029 174.783 174.700 0.090 0.000 1.006 51 T CA -0.974 61.229 62.100 0.172 0.000 1.006 51 T CB 0.548 69.545 68.868 0.215 0.000 1.274 51 T HN 0.639 nan 8.240 nan 0.000 0.569 52 S N 1.453 117.192 115.700 0.065 0.000 2.931 52 S HA 0.310 4.772 4.470 -0.014 0.000 0.342 52 S C -0.012 174.527 174.600 -0.101 0.000 1.220 52 S CA -0.174 58.020 58.200 -0.010 0.000 1.045 52 S CB -0.649 62.548 63.200 -0.005 0.000 0.758 52 S HN 0.750 nan 8.310 nan 0.000 0.508 53 S N 1.017 116.640 115.700 -0.128 0.000 2.685 53 S HA 0.827 5.289 4.470 -0.014 0.000 0.282 53 S C -0.498 174.003 174.600 -0.166 0.000 1.159 53 S CA -0.865 57.222 58.200 -0.188 0.000 0.833 53 S CB 1.514 64.628 63.200 -0.144 0.000 1.151 53 S HN 1.036 nan 8.310 nan 0.000 0.485 54 C N 0.072 119.271 119.300 -0.169 0.000 3.170 54 C HA 0.813 5.265 4.460 -0.014 0.000 0.319 54 C C 0.850 175.778 174.990 -0.103 0.000 1.260 54 C CA -0.579 58.354 59.018 -0.142 0.000 1.374 54 C CB 0.871 28.519 27.740 -0.154 0.000 1.739 54 C HN 0.920 nan 8.230 nan 0.000 0.479 55 S N 0.292 115.958 115.700 -0.056 0.000 2.614 55 S HA 0.572 5.034 4.470 -0.014 0.000 0.230 55 S C 0.710 175.333 174.600 0.039 0.000 0.952 55 S CA 0.527 58.736 58.200 0.015 0.000 0.949 55 S CB -0.847 62.402 63.200 0.081 0.000 0.786 55 S HN 2.882 nan 8.310 nan 0.000 0.478 56 G N 1.340 110.117 108.800 -0.038 0.000 2.674 56 G HA2 0.144 4.096 3.960 -0.014 0.000 0.686 56 G HA3 0.144 4.096 3.960 -0.014 0.000 0.686 56 G C -0.933 174.023 174.900 0.092 0.000 1.195 56 G CA -0.672 44.387 45.100 -0.067 0.000 0.776 56 G HN 0.980 nan 8.290 nan 0.000 0.654 57 R N 0.129 120.698 120.500 0.115 0.000 2.643 57 R HA 0.785 5.117 4.340 -0.014 0.000 0.269 57 R C -1.275 175.147 176.300 0.204 0.000 1.037 57 R CA -1.229 54.972 56.100 0.168 0.000 0.894 57 R CB 1.345 31.696 30.300 0.085 0.000 1.238 57 R HN 0.612 nan 8.270 nan 0.000 0.459 58 I N 1.836 122.553 120.570 0.245 0.000 2.404 58 I HA 0.436 4.598 4.170 -0.014 0.000 0.293 58 I C -0.563 175.673 176.117 0.198 0.000 0.992 58 I CA -0.729 60.690 61.300 0.199 0.000 1.149 58 I CB 2.336 40.493 38.000 0.262 0.000 1.315 58 I HN 0.697 nan 8.210 nan 0.000 0.446 59 S N 4.034 119.725 115.700 -0.014 0.000 2.549 59 S HA 0.714 5.175 4.470 -0.014 0.000 0.280 59 S C -0.617 173.907 174.600 -0.127 0.000 1.109 59 S CA -0.593 57.603 58.200 -0.006 0.000 0.905 59 S CB 2.568 65.894 63.200 0.210 0.000 1.081 59 S HN 0.262 nan 8.310 nan 0.000 0.477 65 H N -1.984 117.149 119.070 0.104 0.000 2.961 65 H HA 0.339 4.887 4.556 -0.014 0.000 0.371 65 H C -0.181 175.211 175.328 0.107 0.000 1.190 65 H CA -0.670 55.473 56.048 0.158 0.000 1.138 65 H CB 1.443 31.271 29.762 0.109 0.000 1.816 65 H HN -0.121 nan 8.280 nan 0.000 0.551 66 F N 1.656 121.696 119.950 0.150 0.000 2.225 66 F HA -0.146 4.372 4.527 -0.014 0.000 0.302 66 F C 1.901 177.568 175.800 -0.223 0.000 1.068 66 F CA 2.163 60.026 58.000 -0.229 0.000 1.327 66 F CB -0.323 38.521 39.000 -0.260 0.000 1.043 66 F HN 0.695 nan 8.300 nan 0.000 0.506 67 G N -1.266 107.410 108.800 -0.207 0.000 2.880 67 G HA2 -0.078 3.874 3.960 -0.014 0.000 0.209 67 G HA3 -0.078 3.874 3.960 -0.014 0.000 0.209 67 G C 0.359 175.114 174.900 -0.242 0.000 1.157 67 G CA 0.151 45.076 45.100 -0.291 0.000 0.779 67 G HN 0.311 nan 8.290 nan 0.000 0.539 68 D N 0.662 120.957 120.400 -0.175 0.000 2.622 68 D HA 0.176 4.808 4.640 -0.014 0.000 0.262 68 D C 0.911 177.123 176.300 -0.147 0.000 1.189 68 D CA -0.166 53.769 54.000 -0.107 0.000 0.985 68 D CB 0.631 41.422 40.800 -0.015 0.000 0.994 68 D HN 0.277 nan 8.370 nan 0.000 0.513 69 K N -0.321 119.977 120.400 -0.170 0.000 2.211 69 K HA -0.092 4.220 4.320 -0.014 0.000 0.204 69 K C 1.879 178.458 176.600 -0.036 0.000 1.047 69 K CA 0.703 56.913 56.287 -0.127 0.000 0.935 69 K CB 0.126 32.579 32.500 -0.079 0.000 0.728 69 K HN 0.105 nan 8.250 nan 0.000 0.452 70 V N 2.198 122.097 119.914 -0.025 0.000 2.594 70 V HA -0.200 3.912 4.120 -0.014 0.000 0.253 70 V C 1.434 177.532 176.094 0.007 0.000 1.069 70 V CA 1.536 63.843 62.300 0.011 0.000 1.082 70 V CB -0.502 31.322 31.823 0.002 0.000 0.680 70 V HN 0.417 nan 8.190 nan 0.000 0.469 71 N N -0.156 118.524 118.700 -0.034 0.000 2.230 71 N HA 0.273 5.004 4.740 -0.014 0.000 0.202 71 N C 0.505 175.968 175.510 -0.080 0.000 1.119 71 N CA 0.405 53.433 53.050 -0.037 0.000 0.851 71 N CB 0.647 39.114 38.487 -0.032 0.000 0.990 71 N HN 0.485 nan 8.380 nan 0.000 0.497 72 A N 0.959 123.688 122.820 -0.152 0.000 2.304 72 A HA 0.336 4.647 4.320 -0.014 0.000 0.271 72 A C 0.336 177.761 177.584 -0.266 0.000 1.091 72 A CA -0.195 51.641 52.037 -0.335 0.000 0.812 72 A CB 0.824 19.390 19.000 -0.723 0.000 1.056 72 A HN 0.108 nan 8.150 nan 0.000 0.489 73 K N 1.973 122.196 120.400 -0.295 0.000 2.463 73 K HA 0.263 4.575 4.320 -0.014 0.000 0.255 73 K C -1.490 175.000 176.600 -0.184 0.000 0.942 73 K CA -0.424 55.799 56.287 -0.107 0.000 0.814 73 K CB 0.890 33.373 32.500 -0.029 0.000 1.122 73 K HN 0.787 nan 8.250 nan 0.000 0.425 74 W N 7.085 128.347 121.300 -0.063 0.000 2.388 74 W HA 0.142 4.791 4.660 -0.017 0.000 0.308 74 W C 0.749 177.199 176.519 -0.114 0.000 1.263 74 W CA -0.397 56.885 57.345 -0.105 0.000 1.286 74 W CB 0.775 30.146 29.460 -0.147 0.000 1.294 74 W HN 0.639 nan 8.180 nan 0.000 0.493 75 L N 3.064 124.300 121.223 0.021 0.000 2.354 75 L HA 0.264 4.596 4.340 -0.014 0.000 0.212 75 L C 1.167 177.993 176.870 -0.074 0.000 1.091 75 L CA 0.427 55.265 54.840 -0.003 0.000 0.828 75 L CB -0.133 41.931 42.059 0.009 0.000 0.973 75 L HN 0.361 nan 8.230 nan 0.000 0.461 76 G N 0.370 109.050 108.800 -0.199 0.000 2.753 76 G HA2 0.475 4.426 3.960 -0.014 0.000 0.295 76 G HA3 0.475 4.426 3.960 -0.014 0.000 0.295 76 G C -1.515 172.803 174.900 -0.971 0.000 1.437 76 G CA -0.318 44.361 45.100 -0.701 0.000 1.094 76 G HN -0.168 nan 8.290 nan 0.000 0.540 77 K N 1.771 121.404 120.400 -1.278 0.000 2.637 77 K HA 0.445 4.757 4.320 -0.014 0.000 0.248 77 K C -1.432 174.683 176.600 -0.808 0.000 0.971 77 K CA -0.813 55.018 56.287 -0.761 0.000 0.858 77 K CB 1.505 33.740 32.500 -0.442 0.000 1.170 77 K HN 0.523 nan 8.250 nan 0.000 0.443 78 W N 3.752 125.082 121.300 0.050 0.000 2.915 78 W HA 0.246 4.898 4.660 -0.014 0.000 0.337 78 W C 0.539 177.114 176.519 0.094 0.000 1.102 78 W CA -0.679 56.698 57.345 0.052 0.000 1.224 78 W CB 1.258 30.724 29.460 0.011 0.000 1.416 78 W HN 0.660 nan 8.180 nan 0.000 0.503 79 H N -0.028 119.174 119.070 0.219 0.000 2.467 79 H HA 0.527 5.075 4.556 -0.014 0.000 0.275 79 H C -0.196 175.227 175.328 0.158 0.000 1.131 79 H CA -0.230 55.905 56.048 0.145 0.000 0.989 79 H CB 0.774 30.575 29.762 0.065 0.000 1.696 79 H HN 0.340 nan 8.280 nan 0.000 0.574 80 R N 0.271 120.774 120.500 0.004 0.000 2.846 80 R HA 0.305 4.636 4.340 -0.014 0.000 0.263 80 R C -0.533 175.785 176.300 0.029 0.000 1.080 80 R CA -0.942 55.140 56.100 -0.031 0.000 0.961 80 R CB 1.957 32.177 30.300 -0.133 0.000 1.231 80 R HN 0.239 nan 8.270 nan 0.000 0.465 81 E N 0.839 121.036 120.200 -0.005 0.000 2.392 81 E HA 0.238 4.580 4.350 -0.014 0.000 0.259 81 E C -0.318 176.213 176.600 -0.115 0.000 1.108 81 E CA -0.394 55.991 56.400 -0.025 0.000 0.916 81 E CB 1.041 30.727 29.700 -0.024 0.000 0.989 81 E HN 0.291 nan 8.360 nan 0.000 0.432 82 V N -1.597 118.215 119.914 -0.169 0.000 3.126 82 V HA 0.690 4.802 4.120 -0.014 0.000 0.314 82 V C -0.270 175.698 176.094 -0.211 0.000 1.138 82 V CA -0.948 61.151 62.300 -0.335 0.000 1.034 82 V CB 1.805 33.229 31.823 -0.665 0.000 1.075 82 V HN 0.746 nan 8.190 nan 0.000 0.442 83 S N 0.789 116.361 115.700 -0.214 0.000 2.638 83 S HA 0.576 5.038 4.470 -0.014 0.000 0.298 83 S C 0.725 175.274 174.600 -0.085 0.000 1.111 83 S CA -0.677 57.466 58.200 -0.096 0.000 1.027 83 S CB 1.654 64.838 63.200 -0.026 0.000 1.064 83 S HN 0.912 nan 8.310 nan 0.000 0.525 84 L N 0.429 121.636 121.223 -0.026 0.000 2.042 84 L HA -0.117 4.215 4.340 -0.014 0.000 0.210 84 L C 2.359 179.241 176.870 0.021 0.000 1.076 84 L CA 1.759 56.592 54.840 -0.012 0.000 0.749 84 L CB -0.473 41.590 42.059 0.005 0.000 0.893 84 L HN 0.949 nan 8.230 nan 0.000 0.432 85 Y N 0.759 121.032 120.300 -0.044 0.000 2.181 85 Y HA -0.294 4.248 4.550 -0.013 0.000 0.288 85 Y C 2.393 178.293 175.900 0.000 0.000 1.146 85 Y CA 1.924 60.015 58.100 -0.015 0.000 1.164 85 Y CB -0.147 38.306 38.460 -0.013 0.000 0.982 85 Y HN 0.220 nan 8.280 nan 0.000 0.515 86 E N -0.585 119.557 120.200 -0.098 0.000 2.051 86 E HA -0.197 4.145 4.350 -0.014 0.000 0.192 86 E C 2.214 178.761 176.600 -0.088 0.000 0.991 86 E CA 1.769 58.081 56.400 -0.146 0.000 0.799 86 E CB -0.232 29.312 29.700 -0.259 0.000 0.748 86 E HN 0.368 nan 8.360 nan 0.000 0.449 87 V N 1.347 121.177 119.914 -0.141 0.000 2.358 87 V HA -0.234 3.878 4.120 -0.014 0.000 0.246 87 V C 2.293 178.425 176.094 0.062 0.000 1.047 87 V CA 1.317 63.648 62.300 0.053 0.000 1.035 87 V CB -0.383 31.487 31.823 0.079 0.000 0.658 87 V HN 0.274 nan 8.190 nan 0.000 0.452 88 L N -0.367 120.827 121.223 -0.049 0.000 2.083 88 L HA -0.134 4.198 4.340 -0.014 0.000 0.209 88 L C 2.735 179.549 176.870 -0.092 0.000 1.083 88 L CA 1.251 56.056 54.840 -0.060 0.000 0.752 88 L CB -0.530 41.487 42.059 -0.070 0.000 0.899 88 L HN 0.338 nan 8.230 nan 0.000 0.433 89 E N 0.062 120.138 120.200 -0.207 0.000 2.150 89 E HA -0.160 4.182 4.350 -0.014 0.000 0.193 89 E C 2.241 178.832 176.600 -0.015 0.000 0.985 89 E CA 1.259 57.555 56.400 -0.173 0.000 0.814 89 E CB -0.082 29.430 29.700 -0.313 0.000 0.752 89 E HN 0.475 nan 8.360 nan 0.000 0.466 90 A N 1.158 124.023 122.820 0.076 0.000 1.897 90 A HA -0.074 4.237 4.320 -0.014 0.000 0.215 90 A C 2.305 179.935 177.584 0.078 0.000 1.181 90 A CA 0.715 52.819 52.037 0.113 0.000 0.620 90 A CB -0.561 18.579 19.000 0.233 0.000 0.821 90 A HN 0.142 nan 8.150 nan 0.000 0.443 91 I N -0.295 120.321 120.570 0.075 0.000 2.264 91 I HA -0.277 3.885 4.170 -0.014 0.000 0.248 91 I C 2.476 178.625 176.117 0.053 0.000 1.111 91 I CA 1.766 63.096 61.300 0.051 0.000 1.382 91 I CB -0.200 37.819 38.000 0.032 0.000 1.060 91 I HN 0.363 nan 8.210 nan 0.000 0.418 92 K N 1.535 121.953 120.400 0.030 0.000 2.281 92 K HA -0.178 4.134 4.320 -0.014 0.000 0.203 92 K C 1.633 178.251 176.600 0.030 0.000 1.046 92 K CA 1.283 57.583 56.287 0.023 0.000 0.938 92 K CB 0.091 32.594 32.500 0.005 0.000 0.737 92 K HN 0.297 nan 8.250 nan 0.000 0.458 93 K N -0.310 120.115 120.400 0.042 0.000 2.444 93 K HA -0.044 4.268 4.320 -0.014 0.000 0.193 93 K C 0.127 176.761 176.600 0.057 0.000 1.024 93 K CA -0.137 56.172 56.287 0.037 0.000 1.077 93 K CB -0.018 32.502 32.500 0.034 0.000 0.833 93 K HN 0.161 nan 8.250 nan 0.000 0.517 94 H N 1.240 120.289 119.070 -0.035 0.000 2.886 94 H HA 0.083 4.631 4.556 -0.014 0.000 0.329 94 H C 0.738 176.034 175.328 -0.054 0.000 1.044 94 H CA 0.573 56.590 56.048 -0.053 0.000 1.456 94 H CB 0.541 30.257 29.762 -0.077 0.000 1.464 94 H HN -0.098 nan 8.280 nan 0.000 0.573 95 R N 2.458 122.645 120.500 -0.522 0.000 2.725 95 R HA 0.141 4.472 4.340 -0.014 0.000 0.207 95 R C -0.282 175.746 176.300 -0.454 0.000 0.924 95 R CA 0.208 56.030 56.100 -0.463 0.000 1.098 95 R CB 0.043 30.229 30.300 -0.189 0.000 1.602 95 R HN 0.523 nan 8.270 nan 0.000 0.615 96 S N -0.582 114.934 115.700 -0.307 0.000 2.564 96 S HA 0.645 5.107 4.470 -0.014 0.000 0.274 96 S C -0.133 174.506 174.600 0.065 0.000 1.124 96 S CA 0.325 58.456 58.200 -0.114 0.000 0.869 96 S CB 1.665 64.825 63.200 -0.068 0.000 1.105 96 S HN 0.597 nan 8.310 nan 0.000 0.472 97 G N 2.855 111.683 108.800 0.046 0.000 2.698 97 G HA2 -0.174 3.778 3.960 -0.014 0.000 0.233 97 G HA3 -0.174 3.778 3.960 -0.014 0.000 0.233 97 G C -0.920 174.057 174.900 0.128 0.000 1.352 97 G CA -0.236 44.897 45.100 0.055 0.000 0.879 97 G HN 0.923 nan 8.290 nan 0.000 0.567 98 Q N -0.729 119.134 119.800 0.106 0.000 2.286 98 Q HA 0.552 4.883 4.340 -0.014 0.000 0.257 98 Q C -0.077 175.893 176.000 -0.050 0.000 0.941 98 Q CA -0.622 55.216 55.803 0.058 0.000 0.912 98 Q CB 1.834 30.753 28.738 0.302 0.000 1.192 98 Q HN 0.598 nan 8.270 nan 0.000 0.410 99 L N 3.327 124.301 121.223 -0.416 0.000 2.275 99 L HA 0.452 4.784 4.340 -0.014 0.000 0.288 99 L C -1.765 174.862 176.870 -0.404 0.000 1.046 99 L CA 0.050 54.587 54.840 -0.506 0.000 0.805 99 L CB 0.433 41.890 42.059 -1.003 0.000 1.193 99 L HN 0.558 nan 8.230 nan 0.000 0.426 100 W N 4.569 125.810 121.300 -0.098 0.000 2.844 100 W HA 0.450 5.106 4.660 -0.007 0.000 0.340 100 W C -1.106 175.454 176.519 0.068 0.000 1.093 100 W CA -0.434 56.927 57.345 0.028 0.000 1.212 100 W CB 1.612 31.126 29.460 0.089 0.000 1.422 100 W HN 0.351 nan 8.180 nan 0.000 0.515 101 F N 4.663 124.771 119.950 0.263 0.000 2.388 101 F HA 0.677 5.196 4.527 -0.014 0.000 0.358 101 F C -1.021 174.943 175.800 0.273 0.000 1.122 101 F CA -0.778 57.342 58.000 0.200 0.000 1.056 101 F CB 0.301 39.355 39.000 0.091 0.000 1.155 101 F HN 0.061 nan 8.300 nan 0.000 0.461 102 L N 6.572 127.808 121.223 0.020 0.000 2.354 102 L HA 0.746 5.078 4.340 -0.014 0.000 0.269 102 L C -1.151 175.773 176.870 0.090 0.000 1.005 102 L CA -1.287 53.647 54.840 0.157 0.000 0.819 102 L CB 2.098 44.238 42.059 0.136 0.000 1.311 102 L HN 0.246 nan 8.230 nan 0.000 0.423 103 V N 2.728 122.779 119.914 0.229 0.000 2.531 103 V HA 0.601 4.713 4.120 -0.014 0.000 0.301 103 V C -0.447 175.811 176.094 0.274 0.000 1.034 103 V CA -0.699 61.764 62.300 0.272 0.000 0.865 103 V CB 1.896 33.927 31.823 0.346 0.000 0.995 103 V HN 0.639 nan 8.190 nan 0.000 0.424 104 R N 2.074 122.712 120.500 0.230 0.000 2.686 104 R HA 0.564 4.895 4.340 -0.014 0.000 0.286 104 R C -0.095 176.127 176.300 -0.131 0.000 0.969 104 R CA -0.545 55.621 56.100 0.110 0.000 0.898 104 R CB 2.150 32.485 30.300 0.059 0.000 1.183 104 R HN 0.760 nan 8.270 nan 0.000 0.456 105 S N 2.544 118.055 115.700 -0.314 0.000 2.584 105 S HA 0.321 4.783 4.470 -0.014 0.000 0.270 105 S C -2.108 172.175 174.600 -0.527 0.000 1.346 105 S CA -0.801 56.845 58.200 -0.924 0.000 1.018 105 S CB 0.433 63.407 63.200 -0.376 0.000 0.899 105 S HN 0.231 nan 8.310 nan 0.000 0.542 106 P HA 0.340 nan 4.420 nan 0.000 0.270 106 P C -0.990 176.234 177.300 -0.127 0.000 1.223 106 P CA 0.007 62.989 63.100 -0.198 0.000 0.785 106 P CB 0.272 31.945 31.700 -0.044 0.000 0.923 107 I N 1.971 122.449 120.570 -0.153 0.000 2.512 107 I HA 0.316 4.478 4.170 -0.014 0.000 0.287 107 I C -0.583 175.381 176.117 -0.256 0.000 1.069 107 I CA -0.519 60.673 61.300 -0.180 0.000 1.056 107 I CB 1.311 39.184 38.000 -0.211 0.000 1.229 107 I HN 0.041 nan 8.210 nan 0.000 0.429 108 L N 5.777 126.865 121.223 -0.225 0.000 2.346 108 L HA 0.540 4.872 4.340 -0.014 0.000 0.276 108 L C -0.650 176.178 176.870 -0.071 0.000 1.006 108 L CA -0.650 54.070 54.840 -0.201 0.000 0.817 108 L CB 1.708 43.639 42.059 -0.214 0.000 1.272 108 L HN 0.551 nan 8.230 nan 0.000 0.421 109 H N 2.020 121.035 119.070 -0.091 0.000 2.539 109 H HA 0.558 5.108 4.556 -0.011 0.000 0.332 109 H C -1.047 174.225 175.328 -0.093 0.000 1.031 109 H CA -0.833 55.167 56.048 -0.079 0.000 1.206 109 H CB 2.298 32.032 29.762 -0.047 0.000 1.446 109 H HN 0.224 nan 8.280 nan 0.000 0.496 110 V N 3.018 122.922 119.914 -0.017 0.000 2.531 110 V HA 0.375 4.487 4.120 -0.014 0.000 0.301 110 V C 0.558 176.494 176.094 -0.264 0.000 1.034 110 V CA -0.919 61.303 62.300 -0.129 0.000 0.865 110 V CB 1.821 33.569 31.823 -0.124 0.000 0.995 110 V HN 0.937 nan 8.190 nan 0.000 0.424 111 G N 2.794 111.168 108.800 -0.710 0.000 2.415 111 G HA2 0.663 4.615 3.960 -0.014 0.000 0.269 111 G HA3 0.663 4.615 3.960 -0.014 0.000 0.269 111 G C -0.302 174.372 174.900 -0.376 0.000 1.209 111 G CA 0.111 44.638 45.100 -0.955 0.000 0.835 111 G HN 1.158 nan 8.290 nan 0.000 0.534 112 A N 1.898 124.707 122.820 -0.019 0.000 2.401 112 A HA 0.636 4.948 4.320 -0.014 0.000 0.310 112 A C 0.999 178.641 177.584 0.097 0.000 1.075 112 A CA -0.728 51.349 52.037 0.066 0.000 0.746 112 A CB 1.768 20.828 19.000 0.099 0.000 1.277 112 A HN 0.716 nan 8.150 nan 0.000 0.425 113 K N 0.176 120.299 120.400 -0.461 0.000 2.155 113 K HA -0.024 4.287 4.320 -0.014 0.000 0.203 113 K C 0.625 177.094 176.600 -0.218 0.000 1.052 113 K CA 1.862 57.702 56.287 -0.744 0.000 0.948 113 K CB 0.008 31.669 32.500 -1.400 0.000 0.728 113 K HN 0.898 nan 8.250 nan 0.000 0.448 114 T N -3.192 111.320 114.554 -0.071 0.000 2.865 114 T HA 0.179 4.521 4.350 -0.014 0.000 0.294 114 T C 0.589 175.408 174.700 0.197 0.000 1.119 114 T CA -0.925 61.205 62.100 0.050 0.000 1.007 114 T CB 1.146 69.951 68.868 -0.105 0.000 1.225 114 T HN -0.017 nan 8.240 nan 0.000 0.515 115 L N 0.738 122.098 121.223 0.227 0.000 2.083 115 L HA 0.120 4.452 4.340 -0.014 0.000 0.209 115 L C 2.554 179.452 176.870 0.047 0.000 1.083 115 L CA 2.168 57.080 54.840 0.121 0.000 0.752 115 L CB -0.881 41.227 42.059 0.081 0.000 0.899 115 L HN 0.967 nan 8.230 nan 0.000 0.433 116 E N -0.806 119.407 120.200 0.022 0.000 2.077 116 E HA -0.248 4.094 4.350 -0.014 0.000 0.193 116 E C 1.652 178.265 176.600 0.022 0.000 0.989 116 E CA 1.486 57.890 56.400 0.007 0.000 0.800 116 E CB -0.069 29.622 29.700 -0.015 0.000 0.746 116 E HN 0.569 nan 8.360 nan 0.000 0.452 117 D N 0.251 120.650 120.400 -0.003 0.000 2.117 117 D HA -0.158 4.474 4.640 -0.014 0.000 0.197 117 D C 1.839 178.250 176.300 0.185 0.000 0.987 117 D CA 1.263 55.275 54.000 0.020 0.000 0.829 117 D CB -0.225 40.427 40.800 -0.246 0.000 0.961 117 D HN 0.300 nan 8.370 nan 0.000 0.460 118 A N 0.841 123.733 122.820 0.120 0.000 1.877 118 A HA -0.142 4.170 4.320 -0.014 0.000 0.216 118 A C 2.591 180.218 177.584 0.071 0.000 1.186 118 A CA 1.281 53.385 52.037 0.113 0.000 0.620 118 A CB -0.811 18.208 19.000 0.030 0.000 0.822 118 A HN 0.139 nan 8.150 nan 0.000 0.443 119 V N 0.240 120.183 119.914 0.048 0.000 2.343 119 V HA -0.294 3.818 4.120 -0.014 0.000 0.247 119 V C 2.447 178.564 176.094 0.039 0.000 1.051 119 V CA 2.402 64.721 62.300 0.032 0.000 1.036 119 V CB -0.738 31.097 31.823 0.021 0.000 0.654 119 V HN 0.558 nan 8.190 nan 0.000 0.451 120 K N -0.332 120.104 120.400 0.060 0.000 2.063 120 K HA -0.208 4.104 4.320 -0.014 0.000 0.208 120 K C 2.101 178.723 176.600 0.036 0.000 1.048 120 K CA 1.574 57.897 56.287 0.059 0.000 0.928 120 K CB -0.409 32.146 32.500 0.092 0.000 0.713 120 K HN 0.294 nan 8.250 nan 0.000 0.442 121 L N 0.936 122.179 121.223 0.035 0.000 2.056 121 L HA -0.133 4.199 4.340 -0.014 0.000 0.207 121 L C 2.008 178.842 176.870 -0.060 0.000 1.078 121 L CA 1.428 56.215 54.840 -0.089 0.000 0.749 121 L CB -0.317 41.615 42.059 -0.213 0.000 0.901 121 L HN -0.101 nan 8.230 nan 0.000 0.433 122 V N 0.561 120.463 119.914 -0.019 0.000 2.287 122 V HA -0.307 3.805 4.120 -0.014 0.000 0.248 122 V C 2.416 178.519 176.094 0.014 0.000 1.053 122 V CA 2.013 64.311 62.300 -0.003 0.000 1.027 122 V CB -0.925 30.904 31.823 0.010 0.000 0.646 122 V HN 0.536 nan 8.190 nan 0.000 0.447 123 N N -0.037 118.673 118.700 0.017 0.000 2.166 123 N HA -0.139 4.593 4.740 -0.014 0.000 0.186 123 N C 1.669 177.193 175.510 0.024 0.000 1.019 123 N CA 1.330 54.394 53.050 0.023 0.000 0.856 123 N CB -0.475 38.025 38.487 0.022 0.000 0.993 123 N HN 0.412 nan 8.380 nan 0.000 0.426 124 L N 1.102 122.331 121.223 0.011 0.000 2.027 124 L HA 0.001 4.332 4.340 -0.014 0.000 0.206 124 L C 2.123 179.014 176.870 0.035 0.000 1.074 124 L CA 1.577 56.423 54.840 0.011 0.000 0.745 124 L CB -0.898 41.150 42.059 -0.019 0.000 0.898 124 L HN 0.114 nan 8.230 nan 0.000 0.433 125 A N -0.999 121.834 122.820 0.022 0.000 1.908 125 A HA -0.167 4.145 4.320 -0.014 0.000 0.218 125 A C 2.275 179.973 177.584 0.189 0.000 1.181 125 A CA 2.090 54.175 52.037 0.080 0.000 0.627 125 A CB -1.208 17.778 19.000 -0.023 0.000 0.818 125 A HN 0.319 nan 8.150 nan 0.000 0.445 126 V N 0.977 120.961 119.914 0.117 0.000 2.332 126 V HA -0.259 3.852 4.120 -0.014 0.000 0.248 126 V C 2.993 179.132 176.094 0.076 0.000 1.055 126 V CA 2.428 64.790 62.300 0.102 0.000 1.038 126 V CB -0.909 30.952 31.823 0.063 0.000 0.651 126 V HN 0.845 nan 8.190 nan 0.000 0.450 127 S N -1.354 114.384 115.700 0.064 0.000 2.442 127 S HA -0.193 4.269 4.470 -0.014 0.000 0.236 127 S C 1.634 176.265 174.600 0.051 0.000 1.007 127 S CA 1.539 59.765 58.200 0.044 0.000 0.965 127 S CB -0.868 62.353 63.200 0.036 0.000 0.773 127 S HN 0.585 nan 8.310 nan 0.000 0.504 128 C N 1.167 120.529 119.300 0.102 0.000 2.697 128 C HA 0.642 5.094 4.460 -0.014 0.000 0.267 128 C C 1.943 176.948 174.990 0.026 0.000 1.278 128 C CA -0.179 58.908 59.018 0.115 0.000 1.708 128 C CB -1.109 26.768 27.740 0.228 0.000 1.860 128 C HN 0.889 nan 8.230 nan 0.000 0.589 129 G N -0.072 108.715 108.800 -0.021 0.000 2.168 129 G HA2 -0.204 3.748 3.960 -0.014 0.000 0.197 129 G HA3 -0.204 3.748 3.960 -0.014 0.000 0.197 129 G C -0.140 174.566 174.900 -0.323 0.000 0.997 129 G CA -0.503 44.481 45.100 -0.193 0.000 0.658 129 G HN 0.431 nan 8.290 nan 0.000 0.513 130 F N 1.695 121.646 119.950 0.002 0.000 2.344 130 F HA 0.466 4.984 4.527 -0.016 0.000 0.344 130 F C 1.559 177.351 175.800 -0.013 0.000 1.140 130 F CA -0.846 57.157 58.000 0.005 0.000 1.256 130 F CB 1.144 40.154 39.000 0.016 0.000 1.573 130 F HN -0.178 nan 8.300 nan 0.000 0.547 131 K N 0.513 120.921 120.400 0.012 0.000 2.280 131 K HA -0.100 4.211 4.320 -0.014 0.000 0.202 131 K C 0.540 177.165 176.600 0.041 0.000 1.047 131 K CA 1.032 57.290 56.287 -0.049 0.000 0.942 131 K CB -0.115 32.260 32.500 -0.209 0.000 0.739 131 K HN 0.448 nan 8.250 nan 0.000 0.457 132 Y N 0.983 121.350 120.300 0.111 0.000 2.676 132 Y HA 0.175 4.724 4.550 -0.002 0.000 0.331 132 Y C 0.282 176.229 175.900 0.079 0.000 1.128 132 Y CA -0.897 57.254 58.100 0.085 0.000 1.360 132 Y CB -0.325 38.184 38.460 0.082 0.000 1.176 132 Y HN -0.235 nan 8.280 nan 0.000 0.518 133 S N 1.695 117.525 115.700 0.217 0.000 2.585 133 S HA 0.580 5.042 4.470 -0.014 0.000 0.277 133 S C 0.008 174.661 174.600 0.088 0.000 1.241 133 S CA -0.562 57.714 58.200 0.127 0.000 1.041 133 S CB 1.149 64.403 63.200 0.091 0.000 0.987 133 S HN 0.692 nan 8.310 nan 0.000 0.512 134 N N 0.029 118.758 118.700 0.047 0.000 3.387 134 N HA 0.332 5.064 4.740 -0.014 0.000 0.294 134 N C -1.885 173.618 175.510 -0.010 0.000 1.519 134 N CA -0.831 52.234 53.050 0.024 0.000 0.875 134 N CB 0.210 38.716 38.487 0.032 0.000 1.657 134 N HN 0.414 nan 8.380 nan 0.000 0.527 135 I N 0.949 121.503 120.570 -0.026 0.000 2.297 135 I HA 0.241 4.403 4.170 -0.014 0.000 0.291 135 I C 1.399 177.474 176.117 -0.070 0.000 1.033 135 I CA -0.498 60.767 61.300 -0.059 0.000 1.253 135 I CB 1.208 39.168 38.000 -0.066 0.000 1.396 135 I HN 0.666 nan 8.210 nan 0.000 0.476 136 K N 4.469 124.812 120.400 -0.094 0.000 2.062 136 K HA -0.021 4.291 4.320 -0.014 0.000 0.205 136 K C 0.354 176.886 176.600 -0.114 0.000 1.051 136 K CA 0.985 57.208 56.287 -0.108 0.000 0.941 136 K CB 0.342 32.742 32.500 -0.167 0.000 0.719 136 K HN 0.732 nan 8.250 nan 0.000 0.440 137 S N -0.676 114.943 115.700 -0.135 0.000 2.547 137 S HA 0.512 4.973 4.470 -0.014 0.000 0.270 137 S C -0.831 173.673 174.600 -0.160 0.000 1.150 137 S CA -1.125 57.000 58.200 -0.124 0.000 0.850 137 S CB 1.462 64.593 63.200 -0.115 0.000 1.118 137 S HN 0.114 nan 8.310 nan 0.000 0.461 138 I N 2.473 122.957 120.570 -0.143 0.000 2.500 138 I HA 0.526 4.688 4.170 -0.014 0.000 0.286 138 I C -0.021 176.040 176.117 -0.093 0.000 1.063 138 I CA -0.398 60.779 61.300 -0.205 0.000 1.062 138 I CB 1.994 39.869 38.000 -0.208 0.000 1.223 138 I HN 0.954 nan 8.210 nan 0.000 0.435 139 S N 3.461 119.123 115.700 -0.063 0.000 2.874 139 S HA 0.475 4.936 4.470 -0.014 0.000 0.318 139 S C 0.351 175.016 174.600 0.107 0.000 1.109 139 S CA -0.758 57.457 58.200 0.024 0.000 0.878 139 S CB 1.570 64.784 63.200 0.022 0.000 1.307 139 S HN 0.506 nan 8.310 nan 0.000 0.592 140 N N 0.318 119.088 118.700 0.116 0.000 2.463 140 N HA 0.177 4.909 4.740 -0.014 0.000 0.181 140 N C 0.995 176.608 175.510 0.173 0.000 1.078 140 N CA 0.495 53.639 53.050 0.157 0.000 0.902 140 N CB -0.148 38.400 38.487 0.101 0.000 0.970 140 N HN 0.545 nan 8.380 nan 0.000 0.451 141 K N 0.382 120.870 120.400 0.145 0.000 2.244 141 K HA 0.088 4.400 4.320 -0.014 0.000 0.200 141 K C 0.324 177.059 176.600 0.225 0.000 1.052 141 K CA 0.697 57.071 56.287 0.144 0.000 0.980 141 K CB 0.472 33.024 32.500 0.086 0.000 0.838 141 K HN 0.205 nan 8.250 nan 0.000 0.481 142 K N -0.258 120.270 120.400 0.214 0.000 2.658 142 K HA 0.319 4.631 4.320 -0.014 0.000 0.293 142 K C -1.837 174.750 176.600 -0.023 0.000 1.026 142 K CA -0.873 55.566 56.287 0.253 0.000 0.871 142 K CB 1.005 33.699 32.500 0.324 0.000 1.524 142 K HN -0.057 nan 8.250 nan 0.000 0.400 143 L N 2.178 123.317 121.223 -0.140 0.000 2.325 143 L HA 0.523 4.855 4.340 -0.014 0.000 0.281 143 L C -1.308 175.445 176.870 -0.194 0.000 1.004 143 L CA -1.072 53.536 54.840 -0.387 0.000 0.823 143 L CB 1.127 42.706 42.059 -0.801 0.000 1.236 143 L HN 0.560 nan 8.230 nan 0.000 0.415 144 I N 5.896 126.357 120.570 -0.182 0.000 2.354 144 I HA 0.326 4.488 4.170 -0.014 0.000 0.292 144 I C -0.057 175.968 176.117 -0.154 0.000 0.989 144 I CA -0.534 60.662 61.300 -0.172 0.000 1.188 144 I CB 1.773 39.647 38.000 -0.209 0.000 1.342 144 I HN 0.262 nan 8.210 nan 0.000 0.457 145 V N 6.329 126.174 119.914 -0.116 0.000 2.439 145 V HA 0.298 4.410 4.120 -0.014 0.000 0.282 145 V C 0.244 176.312 176.094 -0.044 0.000 1.039 145 V CA -0.641 61.614 62.300 -0.075 0.000 0.913 145 V CB 1.870 33.658 31.823 -0.058 0.000 0.983 145 V HN 0.729 nan 8.190 nan 0.000 0.460 146 E N 4.541 124.733 120.200 -0.012 0.000 2.171 146 E HA 0.569 4.911 4.350 -0.014 0.000 0.271 146 E C -1.319 175.299 176.600 0.029 0.000 0.916 146 E CA -0.607 55.840 56.400 0.079 0.000 0.774 146 E CB 1.439 31.196 29.700 0.094 0.000 1.128 146 E HN 0.622 nan 8.360 nan 0.000 0.403 147 I N 4.829 125.386 120.570 -0.021 0.000 2.362 147 I HA 0.482 4.644 4.170 -0.014 0.000 0.289 147 I C -0.081 176.006 176.117 -0.049 0.000 0.994 147 I CA -0.567 60.664 61.300 -0.115 0.000 1.158 147 I CB 1.484 39.271 38.000 -0.356 0.000 1.315 147 I HN 0.464 nan 8.210 nan 0.000 0.451 148 R N 3.727 124.320 120.500 0.155 0.000 2.680 148 R HA 0.536 4.868 4.340 -0.014 0.000 0.269 148 R C -1.457 175.102 176.300 0.432 0.000 1.026 148 R CA -0.395 55.871 56.100 0.277 0.000 0.889 148 R CB 2.372 32.791 30.300 0.197 0.000 1.241 148 R HN 0.604 nan 8.270 nan 0.000 0.463 149 S N -0.812 115.097 115.700 0.348 0.000 2.718 149 S HA 0.263 4.724 4.470 -0.014 0.000 0.300 149 S C 1.037 175.738 174.600 0.169 0.000 1.117 149 S CA -0.083 58.219 58.200 0.170 0.000 1.002 149 S CB 1.488 64.743 63.200 0.090 0.000 1.092 149 S HN 0.686 nan 8.310 nan 0.000 0.542 150 T N -0.115 114.407 114.554 -0.052 0.000 3.054 150 T HA 0.206 4.547 4.350 -0.014 0.000 0.259 150 T C 0.271 175.079 174.700 0.179 0.000 1.092 150 T CA 0.259 62.323 62.100 -0.059 0.000 1.121 150 T CB -0.412 68.213 68.868 -0.404 0.000 0.912 150 T HN 0.592 nan 8.240 nan 0.000 0.489 151 E N 2.174 122.505 120.200 0.218 0.000 2.442 151 E HA 0.403 4.745 4.350 -0.014 0.000 0.262 151 E C 0.431 177.253 176.600 0.371 0.000 1.004 151 E CA 0.185 56.729 56.400 0.240 0.000 0.928 151 E CB 0.383 30.154 29.700 0.117 0.000 0.937 151 E HN 0.709 nan 8.360 nan 0.000 0.446 155 V N 2.061 122.320 119.914 0.574 0.000 2.448 155 V HA 0.313 4.425 4.120 -0.014 0.000 0.295 155 V C 0.108 176.242 176.094 0.066 0.000 1.025 155 V CA -0.842 61.642 62.300 0.307 0.000 0.859 155 V CB 2.075 33.960 31.823 0.103 0.000 0.988 155 V HN 0.401 nan 8.190 nan 0.000 0.431 156 L N 5.538 126.523 121.223 -0.398 0.000 2.410 156 L HA 0.318 4.650 4.340 -0.014 0.000 0.273 156 L C 0.608 177.291 176.870 -0.312 0.000 1.144 156 L CA 0.774 55.093 54.840 -0.867 0.000 0.863 156 L CB 0.456 42.037 42.059 -0.797 0.000 1.140 156 L HN 0.629 nan 8.230 nan 0.000 0.463 157 L N 4.632 125.640 121.223 -0.358 0.000 2.515 157 L HA 0.506 4.838 4.340 -0.014 0.000 0.223 157 L C 0.947 177.571 176.870 -0.411 0.000 1.079 157 L CA 0.384 55.082 54.840 -0.236 0.000 0.857 157 L CB -0.029 41.916 42.059 -0.190 0.000 1.050 157 L HN 0.838 nan 8.230 nan 0.000 0.476 158 G N -0.212 108.158 108.800 -0.717 0.000 2.320 158 G HA2 0.405 4.357 3.960 -0.014 0.000 0.296 158 G HA3 0.405 4.357 3.960 -0.014 0.000 0.296 158 G C -1.820 172.527 174.900 -0.922 0.000 1.306 158 G CA -0.567 43.699 45.100 -1.390 0.000 0.836 158 G HN -0.035 nan 8.290 nan 0.000 0.517 159 E N -0.350 119.448 120.200 -0.670 0.000 2.335 159 E HA 0.389 4.731 4.350 -0.014 0.000 0.280 159 E C -0.412 176.231 176.600 0.072 0.000 0.918 159 E CA -0.959 55.402 56.400 -0.065 0.000 0.765 159 E CB 2.222 32.003 29.700 0.135 0.000 1.218 159 E HN 0.646 nan 8.360 nan 0.000 0.425 160 N N 1.389 120.149 118.700 0.101 0.000 2.721 160 N HA -0.288 4.444 4.740 -0.014 0.000 0.249 160 N C 0.548 175.953 175.510 -0.176 0.000 1.072 160 N CA 2.131 55.154 53.050 -0.046 0.000 0.710 160 N CB -0.996 37.492 38.487 0.001 0.000 0.993 160 N HN 0.974 nan 8.380 nan 0.000 0.547 161 G N -1.457 107.099 108.800 -0.407 0.000 2.258 161 G HA2 -0.325 3.627 3.960 -0.014 0.000 0.233 161 G HA3 -0.325 3.627 3.960 -0.014 0.000 0.233 161 G C -0.165 174.668 174.900 -0.112 0.000 1.006 161 G CA 0.345 45.203 45.100 -0.403 0.000 0.620 161 G HN 0.727 nan 8.290 nan 0.000 0.511 162 E N 1.099 121.255 120.200 -0.073 0.000 2.313 162 E HA 0.486 4.827 4.350 -0.014 0.000 0.276 162 E C -0.014 176.423 176.600 -0.272 0.000 1.031 162 E CA -0.780 55.568 56.400 -0.086 0.000 0.857 162 E CB 0.330 30.035 29.700 0.008 0.000 1.040 162 E HN 0.150 nan 8.360 nan 0.000 0.408 163 I N 5.186 125.655 120.570 -0.169 0.000 2.392 163 I HA 0.086 4.248 4.170 -0.014 0.000 0.295 163 I C 0.351 176.421 176.117 -0.078 0.000 0.985 163 I CA -0.304 60.862 61.300 -0.223 0.000 1.221 163 I CB 0.648 38.606 38.000 -0.069 0.000 1.366 163 I HN 0.665 nan 8.210 nan 0.000 0.467 164 F N 4.338 124.281 119.950 -0.013 0.000 2.714 164 F HA 0.107 4.625 4.527 -0.015 0.000 0.294 164 F C 0.920 176.738 175.800 0.030 0.000 1.120 164 F CA -0.251 57.746 58.000 -0.004 0.000 1.398 164 F CB -0.498 38.484 39.000 -0.029 0.000 1.120 164 F HN 0.278 nan 8.300 nan 0.000 0.589 165 V N -1.725 118.306 119.914 0.195 0.000 2.850 165 V HA 0.988 5.100 4.120 -0.014 0.000 0.315 165 V C 0.285 176.448 176.094 0.114 0.000 1.064 165 V CA -0.668 61.749 62.300 0.194 0.000 0.979 165 V CB 1.065 32.984 31.823 0.161 0.000 1.039 165 V HN 0.078 nan 8.190 nan 0.000 0.452 166 G N 0.562 109.439 108.800 0.128 0.000 2.705 166 G HA2 0.445 4.397 3.960 -0.014 0.000 0.299 166 G HA3 0.445 4.397 3.960 -0.014 0.000 0.299 166 G C 0.185 175.120 174.900 0.058 0.000 1.315 166 G CA 0.110 45.256 45.100 0.077 0.000 1.045 166 G HN 0.971 nan 8.290 nan 0.000 0.517 167 E N -0.768 119.454 120.200 0.037 0.000 2.150 167 E HA -0.102 4.240 4.350 -0.014 0.000 0.193 167 E C 1.984 178.596 176.600 0.021 0.000 0.985 167 E CA 1.139 57.550 56.400 0.018 0.000 0.814 167 E CB 0.084 29.794 29.700 0.016 0.000 0.752 167 E HN 0.621 nan 8.360 nan 0.000 0.466 168 E N -0.354 119.872 120.200 0.044 0.000 2.107 168 E HA -0.184 4.157 4.350 -0.014 0.000 0.191 168 E C 1.878 178.533 176.600 0.091 0.000 0.982 168 E CA 0.694 57.122 56.400 0.046 0.000 0.809 168 E CB -0.231 29.493 29.700 0.040 0.000 0.756 168 E HN 0.341 nan 8.360 nan 0.000 0.459 169 Y N 1.789 122.063 120.300 -0.044 0.000 2.181 169 Y HA -0.183 4.359 4.550 -0.014 0.000 0.288 169 Y C 2.162 178.006 175.900 -0.093 0.000 1.146 169 Y CA 0.798 58.862 58.100 -0.060 0.000 1.164 169 Y CB -0.487 37.944 38.460 -0.048 0.000 0.982 169 Y HN -0.005 nan 8.280 nan 0.000 0.515 170 L N 1.224 122.364 121.223 -0.138 0.000 2.079 170 L HA -0.233 4.099 4.340 -0.014 0.000 0.210 170 L C 2.238 178.973 176.870 -0.225 0.000 1.081 170 L CA 2.255 56.928 54.840 -0.277 0.000 0.752 170 L CB -1.267 40.697 42.059 -0.159 0.000 0.896 170 L HN 0.433 nan 8.230 nan 0.000 0.433 171 N N -0.988 117.647 118.700 -0.109 0.000 2.120 171 N HA -0.218 4.514 4.740 -0.014 0.000 0.188 171 N C 1.648 177.102 175.510 -0.093 0.000 1.024 171 N CA 0.977 53.978 53.050 -0.082 0.000 0.852 171 N CB 0.096 38.562 38.487 -0.034 0.000 1.003 171 N HN 0.281 nan 8.380 nan 0.000 0.424 172 K N 0.974 121.335 120.400 -0.066 0.000 2.097 172 K HA -0.049 4.263 4.320 -0.014 0.000 0.205 172 K C 2.118 178.646 176.600 -0.120 0.000 1.050 172 K CA 0.591 56.852 56.287 -0.044 0.000 0.938 172 K CB -0.394 32.137 32.500 0.053 0.000 0.718 172 K HN 0.368 nan 8.250 nan 0.000 0.442 173 I N 0.654 121.065 120.570 -0.265 0.000 2.179 173 I HA -0.250 3.912 4.170 -0.014 0.000 0.242 173 I C 2.288 178.160 176.117 -0.408 0.000 1.088 173 I CA 0.901 61.943 61.300 -0.430 0.000 1.357 173 I CB -0.305 37.220 38.000 -0.792 0.000 1.051 173 I HN -0.168 nan 8.210 nan 0.000 0.409 174 V N 0.637 120.331 119.914 -0.368 0.000 2.407 174 V HA -0.286 3.826 4.120 -0.014 0.000 0.248 174 V C 2.468 178.514 176.094 -0.080 0.000 1.055 174 V CA 1.963 64.152 62.300 -0.185 0.000 1.049 174 V CB -0.610 31.136 31.823 -0.130 0.000 0.662 174 V HN 0.484 nan 8.190 nan 0.000 0.455 175 E N 0.036 120.183 120.200 -0.088 0.000 2.051 175 E HA -0.222 4.119 4.350 -0.014 0.000 0.192 175 E C 2.247 178.823 176.600 -0.041 0.000 0.991 175 E CA 1.590 57.958 56.400 -0.053 0.000 0.799 175 E CB -0.018 29.654 29.700 -0.048 0.000 0.748 175 E HN 0.431 nan 8.360 nan 0.000 0.449 176 I N 1.156 121.699 120.570 -0.046 0.000 2.252 176 I HA -0.192 3.969 4.170 -0.014 0.000 0.245 176 I C 2.600 178.715 176.117 -0.004 0.000 1.102 176 I CA 1.212 62.495 61.300 -0.028 0.000 1.385 176 I CB -1.588 36.401 38.000 -0.019 0.000 1.064 176 I HN 0.153 nan 8.210 nan 0.000 0.414 177 A N 1.243 124.087 122.820 0.040 0.000 1.908 177 A HA -0.226 4.086 4.320 -0.014 0.000 0.218 177 A C 2.083 179.713 177.584 0.076 0.000 1.181 177 A CA 1.911 54.039 52.037 0.151 0.000 0.627 177 A CB -0.692 18.538 19.000 0.384 0.000 0.818 177 A HN 0.420 nan 8.150 nan 0.000 0.445 178 N N 0.426 119.148 118.700 0.036 0.000 2.244 178 N HA -0.108 4.623 4.740 -0.014 0.000 0.183 178 N C 1.083 176.568 175.510 -0.043 0.000 1.016 178 N CA 1.384 54.435 53.050 0.002 0.000 0.866 178 N CB -0.417 38.063 38.487 -0.013 0.000 0.980 178 N HN 0.451 nan 8.380 nan 0.000 0.430 179 D N 1.174 121.539 120.400 -0.059 0.000 2.117 179 D HA -0.072 4.560 4.640 -0.014 0.000 0.197 179 D C 0.927 177.122 176.300 -0.175 0.000 0.987 179 D CA 0.813 54.758 54.000 -0.092 0.000 0.829 179 D CB -0.045 40.709 40.800 -0.076 0.000 0.961 179 D HN 0.399 nan 8.370 nan 0.000 0.460 183 R N 0.514 120.905 120.500 -0.182 0.000 2.075 183 R HA 0.021 4.353 4.340 -0.014 0.000 0.232 183 R C 1.442 177.700 176.300 -0.071 0.000 1.126 183 R CA 1.741 57.735 56.100 -0.177 0.000 0.963 183 R CB -0.195 29.929 30.300 -0.294 0.000 0.858 183 R HN -0.023 nan 8.270 nan 0.000 0.435 184 F N 1.582 121.517 119.950 -0.025 0.000 2.095 184 F HA -0.225 4.294 4.527 -0.012 0.000 0.298 184 F C 2.206 178.033 175.800 0.045 0.000 1.104 184 F CA 1.252 59.251 58.000 -0.002 0.000 1.232 184 F CB -0.564 38.473 39.000 0.063 0.000 0.987 184 F HN -0.154 nan 8.300 nan 0.000 0.475 185 K N 0.480 121.025 120.400 0.241 0.000 2.057 185 K HA -0.210 4.102 4.320 -0.014 0.000 0.207 185 K C 2.018 178.690 176.600 0.119 0.000 1.049 185 K CA 1.442 57.830 56.287 0.167 0.000 0.931 185 K CB -0.866 31.705 32.500 0.119 0.000 0.714 185 K HN 0.442 nan 8.250 nan 0.000 0.440 186 E N 1.542 121.785 120.200 0.072 0.000 2.077 186 E HA -0.182 4.160 4.350 -0.014 0.000 0.193 186 E C 1.704 178.336 176.600 0.053 0.000 0.989 186 E CA 1.282 57.707 56.400 0.041 0.000 0.800 186 E CB 0.138 29.837 29.700 -0.000 0.000 0.746 186 E HN 0.227 nan 8.360 nan 0.000 0.452 187 K N 0.161 120.580 120.400 0.032 0.000 2.097 187 K HA -0.101 4.210 4.320 -0.014 0.000 0.205 187 K C 2.286 179.054 176.600 0.281 0.000 1.050 187 K CA 1.108 57.396 56.287 0.001 0.000 0.938 187 K CB -0.093 32.155 32.500 -0.421 0.000 0.718 187 K HN 0.209 nan 8.250 nan 0.000 0.442 188 L N 1.100 122.529 121.223 0.344 0.000 2.083 188 L HA -0.191 4.141 4.340 -0.014 0.000 0.209 188 L C 2.200 179.178 176.870 0.180 0.000 1.083 188 L CA 1.365 56.404 54.840 0.332 0.000 0.752 188 L CB -0.243 41.964 42.059 0.247 0.000 0.899 188 L HN 0.117 nan 8.230 nan 0.000 0.433 189 K N -0.343 120.139 120.400 0.136 0.000 2.103 189 K HA -0.100 4.212 4.320 -0.014 0.000 0.204 189 K C 2.252 178.902 176.600 0.083 0.000 1.052 189 K CA 0.904 57.244 56.287 0.089 0.000 0.945 189 K CB -0.054 32.487 32.500 0.068 0.000 0.722 189 K HN 0.212 nan 8.250 nan 0.000 0.443 190 R N 0.657 121.214 120.500 0.096 0.000 2.081 190 R HA -0.124 4.208 4.340 -0.014 0.000 0.235 190 R C 2.319 178.676 176.300 0.094 0.000 1.131 190 R CA 1.056 57.205 56.100 0.082 0.000 0.960 190 R CB -0.383 29.962 30.300 0.074 0.000 0.856 190 R HN 0.086 nan 8.270 nan 0.000 0.436 191 L N 1.446 122.757 121.223 0.146 0.000 2.046 191 L HA -0.166 4.165 4.340 -0.014 0.000 0.208 191 L C 2.133 179.026 176.870 0.039 0.000 1.077 191 L CA 1.854 56.756 54.840 0.104 0.000 0.747 191 L CB -0.510 41.616 42.059 0.112 0.000 0.896 191 L HN 0.174 nan 8.230 nan 0.000 0.432 192 E N -0.798 119.427 120.200 0.043 0.000 2.085 192 E HA -0.249 4.093 4.350 -0.014 0.000 0.194 192 E C 2.147 178.761 176.600 0.022 0.000 0.994 192 E CA 1.523 57.936 56.400 0.022 0.000 0.801 192 E CB -0.107 29.612 29.700 0.031 0.000 0.743 192 E HN 0.732 nan 8.360 nan 0.000 0.453 193 S N -0.252 115.467 115.700 0.032 0.000 2.428 193 S HA -0.060 4.402 4.470 -0.014 0.000 0.230 193 S C 1.700 176.313 174.600 0.023 0.000 1.014 193 S CA 0.786 59.002 58.200 0.027 0.000 0.957 193 S CB 0.030 63.248 63.200 0.030 0.000 0.784 193 S HN 0.037 nan 8.310 nan 0.000 0.499 194 K N 0.749 121.163 120.400 0.023 0.000 2.356 194 K HA 0.412 4.724 4.320 -0.014 0.000 0.195 194 K C 1.622 178.225 176.600 0.005 0.000 1.037 194 K CA 0.004 56.302 56.287 0.018 0.000 1.014 194 K CB -0.311 32.204 32.500 0.024 0.000 0.815 194 K HN 0.246 nan 8.250 nan 0.000 0.507 195 I N 2.400 122.967 120.570 -0.006 0.000 2.236 195 I HA -0.356 3.806 4.170 -0.014 0.000 0.249 195 I C 1.225 177.343 176.117 0.002 0.000 1.102 195 I CA 1.644 62.929 61.300 -0.026 0.000 1.365 195 I CB -1.479 36.501 38.000 -0.033 0.000 1.051 195 I HN 0.341 nan 8.210 nan 0.000 0.420 196 N N 2.182 120.892 118.700 0.016 0.000 2.348 196 N HA -0.159 4.573 4.740 -0.014 0.000 0.185 196 N C 1.726 177.255 175.510 0.032 0.000 1.019 196 N CA 1.414 54.481 53.050 0.028 0.000 0.880 196 N CB -0.723 37.779 38.487 0.025 0.000 0.965 196 N HN 0.334 nan 8.380 nan 0.000 0.437 197 A N 0.461 123.296 122.820 0.025 0.000 2.024 197 A HA 0.001 4.313 4.320 -0.014 0.000 0.220 197 A C 1.201 178.808 177.584 0.040 0.000 1.164 197 A CA 0.767 52.820 52.037 0.027 0.000 0.643 197 A CB -0.587 18.425 19.000 0.020 0.000 0.806 197 A HN 0.330 nan 8.150 nan 0.000 0.451 198 L N 0.000 121.255 121.223 0.053 0.000 2.949 198 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 198 L CA 0.000 54.901 54.840 0.102 0.000 0.813 198 L CB 0.000 42.144 42.059 0.142 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502