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 2qpp_1_B DATA FIRST_RESID 30 DATA SEQUENCE MADLSELLKE GTKEAHDRAE NTQFVKDFLK GNIKKELFKL ATTALYFTYS DATA SEQUENCE ALEEEMERNK DHPAFAPLYF PMELHRKEAL TKDMEYFFGE NWEEQVQAPK DATA SEQUENCE AAQKYVERIH YIGQNEPELL VAHAYTRYMG DLSGGQVLKK VAQRALKLPS DATA SEQUENCE TGEGTQFYLF ENVDNAQQFK QLYRARMNAL DLNMKTKERI VEEANKAFEY DATA SEQUENCE NMQIFNELDQ AGSTLARET 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 30 M HA 0.000 nan 4.480 nan 0.000 0.227 30 M C 0.000 176.297 176.300 -0.006 0.000 1.140 30 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 30 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 31 A N 1.677 124.493 122.820 -0.007 0.000 2.322 31 A HA 0.737 5.057 4.320 0.001 0.000 0.327 31 A C -1.179 176.397 177.584 -0.013 0.000 1.134 31 A CA -0.519 51.513 52.037 -0.009 0.000 0.831 31 A CB 0.654 19.648 19.000 -0.010 0.000 1.288 31 A HN 0.404 nan 8.150 nan 0.000 0.472 32 D N 0.313 120.705 120.400 -0.014 0.000 2.382 32 D HA 0.150 4.791 4.640 0.001 0.000 0.240 32 D C 1.262 177.545 176.300 -0.029 0.000 1.146 32 D CA -0.251 53.738 54.000 -0.019 0.000 0.897 32 D CB 0.901 41.692 40.800 -0.015 0.000 1.197 32 D HN 0.365 nan 8.370 nan 0.000 0.432 33 L N 2.363 123.564 121.223 -0.037 0.000 2.046 33 L HA -0.227 4.113 4.340 0.001 0.000 0.208 33 L C 2.152 178.963 176.870 -0.099 0.000 1.077 33 L CA 1.916 56.721 54.840 -0.060 0.000 0.747 33 L CB -0.772 41.255 42.059 -0.054 0.000 0.896 33 L HN 0.486 nan 8.230 nan 0.000 0.432 34 S N -1.585 114.069 115.700 -0.076 0.000 2.399 34 S HA -0.163 4.308 4.470 0.001 0.000 0.231 34 S C 1.816 176.387 174.600 -0.048 0.000 1.022 34 S CA 1.121 59.278 58.200 -0.072 0.000 0.983 34 S CB -0.586 62.624 63.200 0.017 0.000 0.803 34 S HN 0.546 nan 8.310 nan 0.000 0.480 35 E N 1.537 121.719 120.200 -0.029 0.000 2.051 35 E HA 0.097 4.447 4.350 0.001 0.000 0.189 35 E C 2.208 178.791 176.600 -0.027 0.000 0.979 35 E CA 0.664 57.056 56.400 -0.014 0.000 0.803 35 E CB -0.471 29.225 29.700 -0.008 0.000 0.761 35 E HN 0.505 nan 8.360 nan 0.000 0.451 36 L N 0.737 121.935 121.223 -0.041 0.000 2.081 36 L HA -0.223 4.117 4.340 0.001 0.000 0.212 36 L C 2.606 179.442 176.870 -0.056 0.000 1.080 36 L CA 0.972 55.788 54.840 -0.041 0.000 0.754 36 L CB -0.407 41.628 42.059 -0.040 0.000 0.893 36 L HN 0.109 nan 8.230 nan 0.000 0.433 37 L N -0.637 120.517 121.223 -0.116 0.000 2.044 37 L HA -0.217 4.123 4.340 0.001 0.000 0.205 37 L C 2.724 179.585 176.870 -0.013 0.000 1.075 37 L CA 1.260 55.998 54.840 -0.170 0.000 0.747 37 L CB -0.414 41.280 42.059 -0.608 0.000 0.903 37 L HN 0.204 nan 8.230 nan 0.000 0.435 38 K N 0.270 120.685 120.400 0.025 0.000 2.009 38 K HA -0.236 4.085 4.320 0.001 0.000 0.210 38 K C 1.979 178.596 176.600 0.028 0.000 1.049 38 K CA 1.846 58.188 56.287 0.092 0.000 0.929 38 K CB -0.008 32.537 32.500 0.074 0.000 0.714 38 K HN 0.312 nan 8.250 nan 0.000 0.440 39 E N -1.033 119.170 120.200 0.004 0.000 2.072 39 E HA -0.116 4.235 4.350 0.001 0.000 0.191 39 E C 1.822 178.413 176.600 -0.016 0.000 0.985 39 E CA 1.023 57.417 56.400 -0.009 0.000 0.801 39 E CB -0.084 29.610 29.700 -0.010 0.000 0.750 39 E HN 0.509 nan 8.360 nan 0.000 0.452 40 G N 0.457 109.249 108.800 -0.013 0.000 2.744 40 G HA2 -0.147 3.813 3.960 0.001 0.000 0.211 40 G HA3 -0.147 3.813 3.960 0.001 0.000 0.211 40 G C 1.306 176.189 174.900 -0.028 0.000 1.143 40 G CA 1.180 46.271 45.100 -0.016 0.000 0.788 40 G HN 0.321 nan 8.290 nan 0.000 0.534 41 T N -3.201 111.331 114.554 -0.036 0.000 3.145 41 T HA 0.318 4.669 4.350 0.001 0.000 0.281 41 T C 1.594 176.176 174.700 -0.196 0.000 1.003 41 T CA -0.245 61.772 62.100 -0.139 0.000 0.901 41 T CB 0.392 69.218 68.868 -0.070 0.000 1.112 41 T HN 0.140 nan 8.240 nan 0.000 0.535 42 K N 1.684 122.027 120.400 -0.095 0.000 1.987 42 K HA -0.139 4.182 4.320 0.001 0.000 0.216 42 K C 2.249 178.810 176.600 -0.066 0.000 1.051 42 K CA 1.978 58.225 56.287 -0.066 0.000 0.942 42 K CB -0.095 32.381 32.500 -0.039 0.000 0.722 42 K HN 0.367 nan 8.250 nan 0.000 0.444 43 E N 0.354 120.511 120.200 -0.073 0.000 2.065 43 E HA -0.256 4.094 4.350 0.001 0.000 0.201 43 E C 2.095 178.639 176.600 -0.094 0.000 1.016 43 E CA 1.624 57.988 56.400 -0.061 0.000 0.818 43 E CB -0.306 29.362 29.700 -0.053 0.000 0.749 43 E HN 0.390 nan 8.360 nan 0.000 0.453 44 A N 1.348 124.045 122.820 -0.205 0.000 1.930 44 A HA -0.200 4.120 4.320 0.001 0.000 0.217 44 A C 2.094 179.452 177.584 -0.376 0.000 1.175 44 A CA 1.524 53.379 52.037 -0.303 0.000 0.627 44 A CB -0.735 17.982 19.000 -0.471 0.000 0.815 44 A HN 0.320 nan 8.150 nan 0.000 0.443 45 H N 0.070 118.796 119.070 -0.573 0.000 2.389 45 H HA -0.119 4.437 4.556 0.001 0.000 0.299 45 H C 1.095 176.431 175.328 0.013 0.000 1.081 45 H CA 1.852 57.770 56.048 -0.217 0.000 1.345 45 H CB 0.026 29.706 29.762 -0.137 0.000 1.393 45 H HN 0.415 nan 8.280 nan 0.000 0.520 46 D N 0.035 120.493 120.400 0.098 0.000 2.149 46 D HA -0.055 4.585 4.640 0.001 0.000 0.201 46 D C 2.451 178.780 176.300 0.047 0.000 0.972 46 D CA 0.569 54.622 54.000 0.088 0.000 0.835 46 D CB -0.172 40.667 40.800 0.065 0.000 0.966 46 D HN 0.318 nan 8.370 nan 0.000 0.476 47 R N 0.517 121.038 120.500 0.036 0.000 2.115 47 R HA 0.046 4.387 4.340 0.001 0.000 0.230 47 R C 2.119 178.473 176.300 0.089 0.000 1.111 47 R CA 1.023 57.154 56.100 0.053 0.000 0.976 47 R CB -0.160 30.168 30.300 0.047 0.000 0.870 47 R HN 0.108 nan 8.270 nan 0.000 0.445 48 A N 1.293 124.185 122.820 0.119 0.000 1.930 48 A HA -0.164 4.156 4.320 0.001 0.000 0.217 48 A C 1.826 179.437 177.584 0.046 0.000 1.175 48 A CA 1.173 53.321 52.037 0.184 0.000 0.627 48 A CB -0.213 18.960 19.000 0.288 0.000 0.815 48 A HN 0.286 nan 8.150 nan 0.000 0.443 49 E N -0.252 119.945 120.200 -0.003 0.000 2.150 49 E HA -0.147 4.204 4.350 0.001 0.000 0.193 49 E C 0.968 177.560 176.600 -0.013 0.000 0.985 49 E CA 1.089 57.477 56.400 -0.020 0.000 0.814 49 E CB -0.145 29.564 29.700 0.015 0.000 0.752 49 E HN 0.564 nan 8.360 nan 0.000 0.466 50 N N 0.460 119.168 118.700 0.012 0.000 2.398 50 N HA -0.037 4.703 4.740 0.001 0.000 0.188 50 N C -0.372 175.149 175.510 0.018 0.000 1.122 50 N CA 0.355 53.414 53.050 0.016 0.000 0.866 50 N CB 0.301 38.804 38.487 0.026 0.000 0.970 50 N HN 0.109 nan 8.380 nan 0.000 0.462 51 T N -2.122 112.440 114.554 0.014 0.000 2.919 51 T HA 0.032 4.383 4.350 0.001 0.000 0.302 51 T C 1.254 175.961 174.700 0.013 0.000 1.031 51 T CA -0.457 61.664 62.100 0.034 0.000 1.127 51 T CB 1.522 70.423 68.868 0.054 0.000 0.952 51 T HN -0.043 nan 8.240 nan 0.000 0.540 52 Q N 1.083 120.918 119.800 0.057 0.000 2.096 52 Q HA -0.095 4.246 4.340 0.001 0.000 0.204 52 Q C 1.562 177.602 176.000 0.067 0.000 0.982 52 Q CA 1.742 57.580 55.803 0.058 0.000 0.850 52 Q CB -0.647 28.139 28.738 0.079 0.000 0.901 52 Q HN 0.855 nan 8.270 nan 0.000 0.422 53 F N -0.830 119.091 119.950 -0.049 0.000 2.171 53 F HA -0.152 4.375 4.527 0.001 0.000 0.300 53 F C 1.745 177.484 175.800 -0.100 0.000 1.090 53 F CA 1.202 59.172 58.000 -0.052 0.000 1.293 53 F CB -0.231 38.742 39.000 -0.046 0.000 1.013 53 F HN -0.035 nan 8.300 nan 0.000 0.486 54 V N 0.486 120.235 119.914 -0.275 0.000 2.379 54 V HA -0.250 3.871 4.120 0.001 0.000 0.245 54 V C 2.349 178.346 176.094 -0.161 0.000 1.044 54 V CA 2.009 64.108 62.300 -0.336 0.000 1.036 54 V CB -0.526 31.089 31.823 -0.348 0.000 0.664 54 V HN 0.251 nan 8.190 nan 0.000 0.453 55 K N -0.246 120.092 120.400 -0.103 0.000 2.057 55 K HA -0.176 4.144 4.320 0.001 0.000 0.207 55 K C 1.862 178.425 176.600 -0.061 0.000 1.049 55 K CA 1.640 57.893 56.287 -0.057 0.000 0.931 55 K CB -0.243 32.239 32.500 -0.032 0.000 0.714 55 K HN 0.448 nan 8.250 nan 0.000 0.440 56 D N 0.000 120.350 120.400 -0.083 0.000 2.219 56 D HA -0.125 4.516 4.640 0.001 0.000 0.205 56 D C 1.627 177.845 176.300 -0.138 0.000 0.970 56 D CA 0.819 54.762 54.000 -0.094 0.000 0.851 56 D CB -0.041 40.716 40.800 -0.072 0.000 0.943 56 D HN 0.083 nan 8.370 nan 0.000 0.488 57 F N 0.887 120.629 119.950 -0.346 0.000 2.074 57 F HA -0.135 4.393 4.527 0.001 0.000 0.293 57 F C 2.148 177.828 175.800 -0.199 0.000 1.116 57 F CA 0.729 58.528 58.000 -0.334 0.000 1.212 57 F CB -0.146 38.561 39.000 -0.487 0.000 0.998 57 F HN -0.181 nan 8.300 nan 0.000 0.471 58 L N 0.783 122.068 121.223 0.103 0.000 2.042 58 L HA -0.249 4.091 4.340 0.001 0.000 0.210 58 L C 2.075 178.918 176.870 -0.045 0.000 1.076 58 L CA 1.856 56.724 54.840 0.048 0.000 0.749 58 L CB -0.788 41.291 42.059 0.033 0.000 0.893 58 L HN 0.047 nan 8.230 nan 0.000 0.432 59 K N -0.812 119.549 120.400 -0.065 0.000 2.525 59 K HA 0.132 4.453 4.320 0.001 0.000 0.192 59 K C 1.185 177.716 176.600 -0.114 0.000 1.029 59 K CA 0.637 56.879 56.287 -0.075 0.000 1.029 59 K CB -0.102 32.364 32.500 -0.058 0.000 0.814 59 K HN 0.459 nan 8.250 nan 0.000 0.503 60 G N 1.751 110.442 108.800 -0.182 0.000 2.141 60 G HA2 -0.237 3.723 3.960 0.001 0.000 0.242 60 G HA3 -0.237 3.723 3.960 0.001 0.000 0.242 60 G C -0.225 174.543 174.900 -0.220 0.000 0.982 60 G CA -0.283 44.673 45.100 -0.240 0.000 0.662 60 G HN 0.386 nan 8.290 nan 0.000 0.527 61 N N 0.273 118.864 118.700 -0.181 0.000 3.234 61 N HA 0.447 5.187 4.740 0.001 0.000 0.272 61 N C -1.026 174.404 175.510 -0.133 0.000 1.254 61 N CA -0.104 52.866 53.050 -0.133 0.000 1.087 61 N CB 0.751 39.188 38.487 -0.083 0.000 1.356 61 N HN 0.334 nan 8.380 nan 0.000 0.511 62 I N 1.019 121.482 120.570 -0.179 0.000 2.545 62 I HA 0.264 4.434 4.170 0.001 0.000 0.292 62 I C -0.669 175.408 176.117 -0.067 0.000 1.040 62 I CA -0.649 60.586 61.300 -0.108 0.000 1.068 62 I CB 1.619 39.522 38.000 -0.162 0.000 1.251 62 I HN -0.056 nan 8.210 nan 0.000 0.424 63 K N 5.708 126.118 120.400 0.017 0.000 2.118 63 K HA 0.355 4.676 4.320 0.001 0.000 0.254 63 K C 0.734 177.357 176.600 0.038 0.000 0.961 63 K CA -0.805 55.488 56.287 0.009 0.000 0.876 63 K CB 1.818 34.328 32.500 0.017 0.000 1.077 63 K HN 0.493 nan 8.250 nan 0.000 0.440 64 K N 1.548 121.947 120.400 -0.003 0.000 2.032 64 K HA -0.260 4.060 4.320 0.001 0.000 0.218 64 K C 1.216 177.805 176.600 -0.018 0.000 1.054 64 K CA 1.844 58.119 56.287 -0.020 0.000 0.941 64 K CB 0.154 32.641 32.500 -0.023 0.000 0.720 64 K HN 0.465 nan 8.250 nan 0.000 0.449 65 E N 0.479 120.676 120.200 -0.006 0.000 2.265 65 E HA -0.167 4.183 4.350 0.001 0.000 0.196 65 E C 1.865 178.492 176.600 0.046 0.000 0.996 65 E CA 0.600 56.996 56.400 -0.006 0.000 0.832 65 E CB -0.117 29.592 29.700 0.015 0.000 0.756 65 E HN 0.254 nan 8.360 nan 0.000 0.491 66 L N -0.344 120.940 121.223 0.102 0.000 2.209 66 L HA 0.030 4.370 4.340 0.001 0.000 0.207 66 L C 1.983 178.991 176.870 0.231 0.000 1.094 66 L CA 1.003 55.945 54.840 0.171 0.000 0.790 66 L CB -0.572 41.627 42.059 0.232 0.000 0.932 66 L HN -0.017 nan 8.230 nan 0.000 0.447 67 F N 0.355 120.343 119.950 0.064 0.000 2.234 67 F HA -0.187 4.341 4.527 0.001 0.000 0.299 67 F C 2.234 177.969 175.800 -0.109 0.000 1.087 67 F CA 1.546 59.576 58.000 0.050 0.000 1.340 67 F CB -0.058 38.912 39.000 -0.050 0.000 1.031 67 F HN 0.030 nan 8.300 nan 0.000 0.500 68 K N 0.066 120.380 120.400 -0.144 0.000 2.097 68 K HA -0.113 4.208 4.320 0.001 0.000 0.205 68 K C 2.037 178.658 176.600 0.035 0.000 1.050 68 K CA 1.501 57.648 56.287 -0.233 0.000 0.938 68 K CB -0.297 31.991 32.500 -0.352 0.000 0.718 68 K HN 0.316 nan 8.250 nan 0.000 0.442 69 L N 0.359 121.615 121.223 0.055 0.000 2.093 69 L HA -0.158 4.182 4.340 0.001 0.000 0.208 69 L C 2.504 179.365 176.870 -0.016 0.000 1.085 69 L CA 1.056 55.936 54.840 0.066 0.000 0.755 69 L CB -0.428 41.659 42.059 0.048 0.000 0.904 69 L HN 0.204 nan 8.230 nan 0.000 0.435 70 A N -0.482 122.289 122.820 -0.081 0.000 1.898 70 A HA -0.188 4.133 4.320 0.001 0.000 0.216 70 A C 2.348 179.806 177.584 -0.211 0.000 1.181 70 A CA 2.234 54.190 52.037 -0.134 0.000 0.620 70 A CB -0.929 18.053 19.000 -0.030 0.000 0.819 70 A HN 0.388 nan 8.150 nan 0.000 0.442 71 T N 0.026 114.384 114.554 -0.327 0.000 2.720 71 T HA -0.133 4.217 4.350 0.001 0.000 0.268 71 T C 1.967 176.585 174.700 -0.135 0.000 1.037 71 T CA 1.948 63.854 62.100 -0.324 0.000 1.144 71 T CB -0.650 68.032 68.868 -0.310 0.000 0.864 71 T HN 0.557 nan 8.240 nan 0.000 0.444 72 T N 2.067 116.619 114.554 -0.002 0.000 2.746 72 T HA -0.030 4.321 4.350 0.001 0.000 0.267 72 T C 2.451 177.281 174.700 0.216 0.000 1.039 72 T CA 1.148 63.319 62.100 0.119 0.000 1.142 72 T CB -0.592 68.374 68.868 0.164 0.000 0.866 72 T HN 0.459 nan 8.240 nan 0.000 0.444 73 A N 1.286 124.160 122.820 0.092 0.000 1.908 73 A HA -0.008 4.312 4.320 0.001 0.000 0.218 73 A C 2.326 179.944 177.584 0.057 0.000 1.181 73 A CA 1.234 53.317 52.037 0.075 0.000 0.627 73 A CB -0.878 18.103 19.000 -0.032 0.000 0.818 73 A HN 0.473 nan 8.150 nan 0.000 0.445 74 L N -2.156 119.035 121.223 -0.054 0.000 2.046 74 L HA -0.199 4.141 4.340 0.001 0.000 0.208 74 L C 2.606 179.478 176.870 0.003 0.000 1.077 74 L CA 1.863 56.643 54.840 -0.100 0.000 0.747 74 L CB -0.701 41.033 42.059 -0.542 0.000 0.896 74 L HN 0.609 nan 8.230 nan 0.000 0.432 75 Y N 0.384 120.583 120.300 -0.168 0.000 2.097 75 Y HA -0.307 4.243 4.550 0.001 0.000 0.282 75 Y C 2.252 178.045 175.900 -0.178 0.000 1.152 75 Y CA 1.644 59.612 58.100 -0.220 0.000 1.136 75 Y CB -0.484 37.743 38.460 -0.388 0.000 0.975 75 Y HN -0.029 nan 8.280 nan 0.000 0.498 76 F N -0.313 119.577 119.950 -0.098 0.000 2.206 76 F HA -0.143 4.385 4.527 0.001 0.000 0.298 76 F C 2.462 178.113 175.800 -0.249 0.000 1.090 76 F CA 1.727 59.610 58.000 -0.195 0.000 1.323 76 F CB -1.104 37.877 39.000 -0.031 0.000 1.028 76 F HN -0.051 nan 8.300 nan 0.000 0.492 77 T N -0.897 113.634 114.554 -0.039 0.000 2.622 77 T HA -0.250 4.100 4.350 0.001 0.000 0.266 77 T C 1.690 176.171 174.700 -0.365 0.000 1.047 77 T CA 1.813 63.756 62.100 -0.260 0.000 1.159 77 T CB -0.663 68.090 68.868 -0.192 0.000 0.863 77 T HN 0.185 nan 8.240 nan 0.000 0.422 78 Y N 0.831 120.969 120.300 -0.270 0.000 2.373 78 Y HA 0.007 4.557 4.550 0.001 0.000 0.293 78 Y C 2.975 178.723 175.900 -0.254 0.000 1.129 78 Y CA 0.749 58.716 58.100 -0.223 0.000 1.226 78 Y CB -0.453 37.938 38.460 -0.116 0.000 1.000 78 Y HN 0.170 nan 8.280 nan 0.000 0.549 79 S N -0.113 115.449 115.700 -0.231 0.000 2.356 79 S HA -0.235 4.235 4.470 0.001 0.000 0.223 79 S C 2.341 176.833 174.600 -0.179 0.000 1.032 79 S CA 1.261 59.297 58.200 -0.273 0.000 1.005 79 S CB -0.511 62.385 63.200 -0.508 0.000 0.867 79 S HN 0.451 nan 8.310 nan 0.000 0.449 80 A N 1.327 124.004 122.820 -0.239 0.000 1.873 80 A HA 0.034 4.354 4.320 0.001 0.000 0.215 80 A C 2.167 179.529 177.584 -0.370 0.000 1.186 80 A CA 1.620 53.447 52.037 -0.350 0.000 0.616 80 A CB -0.981 17.615 19.000 -0.673 0.000 0.823 80 A HN 0.562 nan 8.150 nan 0.000 0.442 81 L N 0.125 121.117 121.223 -0.385 0.000 2.012 81 L HA -0.157 4.184 4.340 0.001 0.000 0.210 81 L C 2.087 178.861 176.870 -0.159 0.000 1.073 81 L CA 2.522 57.172 54.840 -0.317 0.000 0.748 81 L CB -0.679 41.161 42.059 -0.366 0.000 0.891 81 L HN 0.522 nan 8.230 nan 0.000 0.431 82 E N -0.982 119.136 120.200 -0.136 0.000 2.208 82 E HA -0.212 4.139 4.350 0.001 0.000 0.193 82 E C 2.008 178.604 176.600 -0.007 0.000 0.988 82 E CA 0.870 57.180 56.400 -0.150 0.000 0.828 82 E CB -0.007 29.493 29.700 -0.333 0.000 0.763 82 E HN 0.613 nan 8.360 nan 0.000 0.478 83 E N 0.825 121.010 120.200 -0.026 0.000 2.072 83 E HA -0.204 4.146 4.350 0.001 0.000 0.191 83 E C 1.584 178.183 176.600 -0.002 0.000 0.985 83 E CA 0.841 57.255 56.400 0.023 0.000 0.801 83 E CB 0.251 29.982 29.700 0.052 0.000 0.750 83 E HN 0.109 nan 8.360 nan 0.000 0.452 84 E N 0.127 120.283 120.200 -0.073 0.000 2.152 84 E HA -0.125 4.225 4.350 0.001 0.000 0.192 84 E C 2.043 178.521 176.600 -0.203 0.000 0.983 84 E CA 0.828 57.146 56.400 -0.137 0.000 0.818 84 E CB -0.144 29.428 29.700 -0.213 0.000 0.758 84 E HN 0.442 nan 8.360 nan 0.000 0.467 85 M N 0.246 119.752 119.600 -0.156 0.000 2.200 85 M HA -0.137 4.344 4.480 0.001 0.000 0.265 85 M C 2.221 178.578 176.300 0.095 0.000 1.066 85 M CA 1.205 56.428 55.300 -0.129 0.000 1.127 85 M CB -0.106 32.647 32.600 0.255 0.000 1.379 85 M HN -0.063 nan 8.290 nan 0.000 0.420 86 E N 0.925 121.231 120.200 0.178 0.000 2.077 86 E HA -0.214 4.136 4.350 0.001 0.000 0.193 86 E C 1.974 178.545 176.600 -0.047 0.000 0.989 86 E CA 1.493 57.968 56.400 0.125 0.000 0.800 86 E CB -0.120 29.697 29.700 0.194 0.000 0.746 86 E HN 0.282 nan 8.360 nan 0.000 0.452 87 R N -0.123 120.349 120.500 -0.047 0.000 2.096 87 R HA -0.044 4.297 4.340 0.001 0.000 0.235 87 R C 0.728 176.980 176.300 -0.081 0.000 1.127 87 R CA 1.591 57.652 56.100 -0.065 0.000 0.968 87 R CB -0.068 30.190 30.300 -0.071 0.000 0.861 87 R HN 0.208 nan 8.270 nan 0.000 0.440 88 N N 0.908 119.539 118.700 -0.114 0.000 2.273 88 N HA -0.020 4.721 4.740 0.001 0.000 0.231 88 N C 0.532 176.076 175.510 0.057 0.000 1.134 88 N CA 0.075 53.098 53.050 -0.044 0.000 0.856 88 N CB 0.809 39.198 38.487 -0.164 0.000 1.068 88 N HN 0.394 nan 8.380 nan 0.000 0.510 89 K N -0.034 120.278 120.400 -0.147 0.000 2.211 89 K HA -0.068 4.253 4.320 0.001 0.000 0.204 89 K C 0.178 176.679 176.600 -0.165 0.000 1.047 89 K CA 1.243 57.290 56.287 -0.400 0.000 0.935 89 K CB 0.196 32.011 32.500 -1.142 0.000 0.728 89 K HN -0.117 nan 8.250 nan 0.000 0.452 90 D N -0.024 120.335 120.400 -0.068 0.000 2.398 90 D HA 0.006 4.646 4.640 0.001 0.000 0.210 90 D C -0.365 175.948 176.300 0.022 0.000 1.094 90 D CA 0.015 53.996 54.000 -0.032 0.000 0.839 90 D CB 0.050 40.821 40.800 -0.049 0.000 0.963 90 D HN 0.276 nan 8.370 nan 0.000 0.506 91 H N 2.529 121.604 119.070 0.007 0.000 2.767 91 H HA 0.054 4.611 4.556 0.001 0.000 0.316 91 H C -1.459 173.896 175.328 0.045 0.000 1.059 91 H CA -1.168 54.899 56.048 0.031 0.000 1.461 91 H CB 1.886 31.679 29.762 0.052 0.000 1.475 91 H HN -0.135 nan 8.280 nan 0.000 0.531 92 P HA -0.102 nan 4.420 nan 0.000 0.221 92 P C 0.770 178.126 177.300 0.093 0.000 1.145 92 P CA 1.092 64.165 63.100 -0.044 0.000 0.795 92 P CB 0.169 31.794 31.700 -0.124 0.000 0.775 93 A N -2.756 120.261 122.820 0.328 0.000 2.251 93 A HA 0.150 4.470 4.320 0.001 0.000 0.209 93 A C 1.551 179.318 177.584 0.305 0.000 1.187 93 A CA 0.255 52.477 52.037 0.309 0.000 0.823 93 A CB -0.937 18.273 19.000 0.350 0.000 0.846 93 A HN 0.196 nan 8.150 nan 0.000 0.486 94 F N -1.823 118.224 119.950 0.161 0.000 2.815 94 F HA 0.376 4.903 4.527 0.001 0.000 0.328 94 F C 2.087 177.933 175.800 0.077 0.000 0.982 94 F CA 0.358 58.418 58.000 0.100 0.000 1.154 94 F CB -0.144 38.903 39.000 0.078 0.000 0.980 94 F HN 0.149 nan 8.300 nan 0.000 0.603 95 A N 1.768 124.635 122.820 0.078 0.000 1.929 95 A HA -0.235 4.086 4.320 0.001 0.000 0.221 95 A C -0.519 176.969 177.584 -0.160 0.000 1.211 95 A CA 2.548 54.574 52.037 -0.018 0.000 0.657 95 A CB -2.273 16.719 19.000 -0.013 0.000 0.827 95 A HN 0.377 nan 8.150 nan 0.000 0.462 96 P HA 0.012 nan 4.420 nan 0.000 0.234 96 P C 0.705 177.812 177.300 -0.323 0.000 1.167 96 P CA 0.713 63.672 63.100 -0.236 0.000 0.763 96 P CB -0.031 31.568 31.700 -0.169 0.000 0.835 97 L N -3.334 117.597 121.223 -0.486 0.000 2.728 97 L HA 0.197 4.537 4.340 0.001 0.000 0.238 97 L C 0.491 177.267 176.870 -0.155 0.000 1.143 97 L CA -0.502 54.102 54.840 -0.392 0.000 0.937 97 L CB -0.204 41.444 42.059 -0.685 0.000 1.225 97 L HN -0.062 nan 8.230 nan 0.000 0.507 98 Y N 0.977 121.030 120.300 -0.412 0.000 2.539 98 Y HA 0.188 4.739 4.550 0.001 0.000 0.352 98 Y C -0.525 175.173 175.900 -0.336 0.000 1.004 98 Y CA -0.111 57.936 58.100 -0.088 0.000 1.278 98 Y CB 0.099 38.560 38.460 0.003 0.000 1.136 98 Y HN -0.027 nan 8.280 nan 0.000 0.528 99 F N 8.910 128.737 119.950 -0.204 0.000 2.622 99 F HA 0.296 4.824 4.527 0.001 0.000 0.338 99 F C -1.774 173.757 175.800 -0.448 0.000 1.334 99 F CA -1.941 55.932 58.000 -0.212 0.000 1.179 99 F CB 0.793 39.871 39.000 0.131 0.000 1.471 99 F HN 0.439 nan 8.300 nan 0.000 0.576 100 P HA -0.200 nan 4.420 nan 0.000 0.215 100 P C 1.678 178.688 177.300 -0.483 0.000 1.157 100 P CA 1.691 64.102 63.100 -1.147 0.000 0.863 100 P CB 0.292 31.418 31.700 -0.957 0.000 0.787 101 M N -0.670 118.784 119.600 -0.242 0.000 2.319 101 M HA -0.049 4.432 4.480 0.001 0.000 0.265 101 M C 1.736 178.019 176.300 -0.027 0.000 1.068 101 M CA 1.531 56.777 55.300 -0.090 0.000 1.118 101 M CB -1.562 31.012 32.600 -0.043 0.000 1.395 101 M HN -0.035 nan 8.290 nan 0.000 0.435 102 E N -0.025 120.177 120.200 0.004 0.000 2.166 102 E HA 0.141 4.491 4.350 0.001 0.000 0.192 102 E C 1.997 178.585 176.600 -0.019 0.000 0.967 102 E CA 0.682 57.051 56.400 -0.051 0.000 0.840 102 E CB 0.209 29.835 29.700 -0.124 0.000 0.795 102 E HN 0.366 nan 8.360 nan 0.000 0.470 103 L N -0.718 120.534 121.223 0.047 0.000 2.609 103 L HA 0.188 4.529 4.340 0.001 0.000 0.230 103 L C 0.406 177.445 176.870 0.282 0.000 1.064 103 L CA -0.104 54.826 54.840 0.151 0.000 0.873 103 L CB 0.194 42.156 42.059 -0.162 0.000 1.139 103 L HN 0.121 nan 8.230 nan 0.000 0.490 104 H N 1.022 120.117 119.070 0.041 0.000 2.928 104 H HA 0.057 4.614 4.556 0.001 0.000 0.338 104 H C 0.379 175.755 175.328 0.079 0.000 1.047 104 H CA -0.312 55.806 56.048 0.117 0.000 1.435 104 H CB 1.150 30.957 29.762 0.075 0.000 1.428 104 H HN 0.018 nan 8.280 nan 0.000 0.590 105 R N 2.947 123.564 120.500 0.194 0.000 2.335 105 R HA -0.002 4.339 4.340 0.001 0.000 0.210 105 R C 1.865 178.190 176.300 0.041 0.000 0.892 105 R CA -0.002 56.093 56.100 -0.008 0.000 1.048 105 R CB -0.167 30.006 30.300 -0.211 0.000 1.067 105 R HN 0.595 nan 8.270 nan 0.000 0.524 106 K N 1.755 122.216 120.400 0.100 0.000 2.020 106 K HA -0.210 4.111 4.320 0.001 0.000 0.212 106 K C 1.830 178.522 176.600 0.153 0.000 1.050 106 K CA 1.923 58.279 56.287 0.116 0.000 0.929 106 K CB 0.048 32.606 32.500 0.097 0.000 0.714 106 K HN 0.161 nan 8.250 nan 0.000 0.443 107 E N -0.240 120.033 120.200 0.122 0.000 2.070 107 E HA -0.247 4.103 4.350 0.001 0.000 0.197 107 E C 1.808 178.448 176.600 0.066 0.000 1.004 107 E CA 1.322 57.783 56.400 0.101 0.000 0.805 107 E CB -0.177 29.567 29.700 0.074 0.000 0.744 107 E HN 0.450 nan 8.360 nan 0.000 0.451 108 A N 0.911 123.744 122.820 0.022 0.000 1.902 108 A HA -0.150 4.170 4.320 0.001 0.000 0.217 108 A C 2.238 179.830 177.584 0.012 0.000 1.181 108 A CA 1.228 53.257 52.037 -0.013 0.000 0.623 108 A CB -0.650 18.296 19.000 -0.090 0.000 0.818 108 A HN 0.307 nan 8.150 nan 0.000 0.443 109 L N -0.698 120.550 121.223 0.042 0.000 2.093 109 L HA -0.138 4.202 4.340 0.001 0.000 0.208 109 L C 2.752 179.592 176.870 -0.050 0.000 1.085 109 L CA 1.608 56.460 54.840 0.020 0.000 0.755 109 L CB -0.737 41.365 42.059 0.071 0.000 0.904 109 L HN 0.348 nan 8.230 nan 0.000 0.435 110 T N -0.500 114.089 114.554 0.059 0.000 2.720 110 T HA -0.225 4.125 4.350 0.001 0.000 0.268 110 T C 1.908 176.585 174.700 -0.038 0.000 1.037 110 T CA 1.366 63.485 62.100 0.032 0.000 1.144 110 T CB -0.110 68.908 68.868 0.249 0.000 0.864 110 T HN 0.270 nan 8.240 nan 0.000 0.444 111 K N 0.705 121.105 120.400 0.000 0.000 2.097 111 K HA -0.093 4.227 4.320 0.001 0.000 0.206 111 K C 2.057 178.629 176.600 -0.047 0.000 1.049 111 K CA 1.337 57.618 56.287 -0.009 0.000 0.933 111 K CB -0.065 32.430 32.500 -0.008 0.000 0.717 111 K HN 0.246 nan 8.250 nan 0.000 0.442 112 D N 0.247 120.615 120.400 -0.053 0.000 2.178 112 D HA -0.098 4.542 4.640 0.001 0.000 0.202 112 D C 1.805 178.104 176.300 -0.001 0.000 0.974 112 D CA 0.987 54.997 54.000 0.018 0.000 0.841 112 D CB 0.076 40.940 40.800 0.107 0.000 0.953 112 D HN 0.143 nan 8.370 nan 0.000 0.478 113 M N 0.398 119.809 119.600 -0.314 0.000 2.254 113 M HA -0.040 4.440 4.480 0.001 0.000 0.265 113 M C 1.853 177.790 176.300 -0.606 0.000 1.066 113 M CA 0.931 55.818 55.300 -0.689 0.000 1.123 113 M CB -0.570 30.834 32.600 -1.995 0.000 1.388 113 M HN 0.050 nan 8.290 nan 0.000 0.425 114 E N -0.449 119.543 120.200 -0.346 0.000 2.077 114 E HA -0.229 4.122 4.350 0.001 0.000 0.193 114 E C 1.871 178.472 176.600 0.002 0.000 0.989 114 E CA 1.322 57.706 56.400 -0.027 0.000 0.800 114 E CB -0.299 29.455 29.700 0.089 0.000 0.746 114 E HN 0.513 nan 8.360 nan 0.000 0.452 115 Y N -0.432 119.754 120.300 -0.191 0.000 2.242 115 Y HA -0.209 4.341 4.550 0.001 0.000 0.291 115 Y C 1.571 177.256 175.900 -0.358 0.000 1.137 115 Y CA 1.321 59.234 58.100 -0.310 0.000 1.181 115 Y CB 0.115 38.283 38.460 -0.486 0.000 0.989 115 Y HN -0.046 nan 8.280 nan 0.000 0.527 116 F N -2.180 117.678 119.950 -0.154 0.000 2.374 116 F HA 0.063 4.591 4.527 0.001 0.000 0.291 116 F C 1.396 176.929 175.800 -0.444 0.000 1.084 116 F CA 0.893 58.675 58.000 -0.363 0.000 1.413 116 F CB -0.543 38.240 39.000 -0.361 0.000 1.099 116 F HN -0.045 nan 8.300 nan 0.000 0.534 117 F N -0.691 119.291 119.950 0.053 0.000 2.717 117 F HA 0.486 5.014 4.527 0.001 0.000 0.297 117 F C 1.332 177.189 175.800 0.094 0.000 1.113 117 F CA 0.603 58.644 58.000 0.068 0.000 1.319 117 F CB 0.004 39.047 39.000 0.073 0.000 1.097 117 F HN 0.026 nan 8.300 nan 0.000 0.595 118 G N 0.322 109.256 108.800 0.224 0.000 2.342 118 G HA2 -0.153 3.807 3.960 0.001 0.000 0.220 118 G HA3 -0.153 3.807 3.960 0.001 0.000 0.220 118 G C 0.431 175.498 174.900 0.278 0.000 1.243 118 G CA -0.146 45.067 45.100 0.189 0.000 1.083 118 G HN 0.108 nan 8.290 nan 0.000 0.500 119 E N 0.121 120.447 120.200 0.209 0.000 2.075 119 E HA 0.029 4.379 4.350 0.001 0.000 0.190 119 E C 0.916 177.607 176.600 0.152 0.000 0.969 119 E CA 0.442 56.953 56.400 0.185 0.000 0.815 119 E CB 0.092 29.850 29.700 0.097 0.000 0.776 119 E HN 0.300 nan 8.360 nan 0.000 0.457 120 N N 1.597 120.358 118.700 0.102 0.000 2.575 120 N HA -0.001 4.739 4.740 0.001 0.000 0.275 120 N C 0.935 176.429 175.510 -0.025 0.000 1.202 120 N CA -0.054 52.985 53.050 -0.017 0.000 0.945 120 N CB 0.054 38.536 38.487 -0.008 0.000 1.247 120 N HN 0.409 nan 8.380 nan 0.000 0.510 121 W N 0.352 121.650 121.300 -0.004 0.000 2.388 121 W HA -0.027 4.634 4.660 0.001 0.000 0.294 121 W C 1.175 177.638 176.519 -0.094 0.000 1.212 121 W CA 0.358 57.677 57.345 -0.044 0.000 1.271 121 W CB -0.590 28.850 29.460 -0.034 0.000 1.126 121 W HN 0.183 nan 8.180 nan 0.000 0.535 122 E N 1.080 120.728 120.200 -0.920 0.000 2.153 122 E HA -0.251 4.100 4.350 0.001 0.000 0.194 122 E C 2.159 178.588 176.600 -0.285 0.000 0.988 122 E CA 1.476 57.392 56.400 -0.808 0.000 0.811 122 E CB -0.249 28.827 29.700 -1.040 0.000 0.746 122 E HN 0.370 nan 8.360 nan 0.000 0.466 123 E N -0.256 119.811 120.200 -0.221 0.000 2.208 123 E HA -0.192 4.159 4.350 0.001 0.000 0.193 123 E C 1.895 178.469 176.600 -0.044 0.000 0.988 123 E CA 1.218 57.555 56.400 -0.105 0.000 0.828 123 E CB 0.193 29.840 29.700 -0.087 0.000 0.763 123 E HN 0.429 nan 8.360 nan 0.000 0.478 124 Q N -0.323 119.465 119.800 -0.021 0.000 2.369 124 Q HA 0.093 4.433 4.340 0.001 0.000 0.254 124 Q C 0.784 176.791 176.000 0.011 0.000 0.858 124 Q CA 0.111 55.920 55.803 0.010 0.000 0.961 124 Q CB 0.255 29.015 28.738 0.037 0.000 1.119 124 Q HN 0.095 nan 8.270 nan 0.000 0.538 125 V N 0.324 120.251 119.914 0.021 0.000 2.583 125 V HA 0.349 4.469 4.120 0.001 0.000 0.287 125 V C -0.497 175.652 176.094 0.091 0.000 1.051 125 V CA -0.674 61.629 62.300 0.006 0.000 1.010 125 V CB 1.267 33.029 31.823 -0.100 0.000 0.988 125 V HN 0.206 nan 8.190 nan 0.000 0.478 126 Q N 2.730 122.528 119.800 -0.002 0.000 2.248 126 Q HA 0.718 5.058 4.340 0.001 0.000 0.263 126 Q C -0.052 175.767 176.000 -0.302 0.000 1.007 126 Q CA -0.722 55.001 55.803 -0.134 0.000 0.877 126 Q CB 2.143 30.809 28.738 -0.120 0.000 1.315 126 Q HN 1.112 nan 8.270 nan 0.000 0.454 127 A N 3.235 125.589 122.820 -0.777 0.000 2.454 127 A HA 0.331 4.652 4.320 0.001 0.000 0.260 127 A C -2.058 175.342 177.584 -0.308 0.000 1.106 127 A CA -1.018 50.527 52.037 -0.820 0.000 0.780 127 A CB -0.429 17.917 19.000 -1.091 0.000 1.044 127 A HN 0.383 nan 8.150 nan 0.000 0.498 128 P HA 0.052 nan 4.420 nan 0.000 0.268 128 P C 0.423 177.671 177.300 -0.087 0.000 1.208 128 P CA -0.296 62.754 63.100 -0.084 0.000 0.777 128 P CB 0.636 32.311 31.700 -0.042 0.000 0.875 129 K N 2.023 122.386 120.400 -0.062 0.000 2.044 129 K HA -0.171 4.149 4.320 0.001 0.000 0.210 129 K C 1.949 178.532 176.600 -0.028 0.000 1.049 129 K CA 2.100 58.358 56.287 -0.048 0.000 0.927 129 K CB -1.484 30.997 32.500 -0.031 0.000 0.713 129 K HN 0.557 nan 8.250 nan 0.000 0.443 130 A N 1.467 124.274 122.820 -0.022 0.000 1.930 130 A HA 0.009 4.329 4.320 0.001 0.000 0.217 130 A C 2.458 180.053 177.584 0.018 0.000 1.175 130 A CA 1.854 53.893 52.037 0.004 0.000 0.627 130 A CB -0.544 18.442 19.000 -0.024 0.000 0.815 130 A HN 0.324 nan 8.150 nan 0.000 0.443 131 A N -1.075 121.736 122.820 -0.014 0.000 1.930 131 A HA -0.156 4.165 4.320 0.001 0.000 0.217 131 A C 2.130 179.693 177.584 -0.035 0.000 1.175 131 A CA 2.001 54.038 52.037 0.001 0.000 0.627 131 A CB -0.429 18.571 19.000 0.000 0.000 0.815 131 A HN 0.478 nan 8.150 nan 0.000 0.443 132 Q N 0.295 120.052 119.800 -0.071 0.000 2.124 132 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 132 Q C 1.867 177.830 176.000 -0.061 0.000 0.977 132 Q CA 2.047 57.795 55.803 -0.093 0.000 0.850 132 Q CB -0.322 28.350 28.738 -0.110 0.000 0.901 132 Q HN 0.693 nan 8.270 nan 0.000 0.429 133 K N -1.089 119.302 120.400 -0.015 0.000 2.002 133 K HA -0.182 4.139 4.320 0.001 0.000 0.209 133 K C 2.061 178.574 176.600 -0.146 0.000 1.048 133 K CA 1.400 57.701 56.287 0.023 0.000 0.930 133 K CB -0.455 32.150 32.500 0.175 0.000 0.714 133 K HN 0.199 nan 8.250 nan 0.000 0.438 134 Y N 1.839 121.884 120.300 -0.426 0.000 2.128 134 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 134 Y C 2.049 177.612 175.900 -0.560 0.000 1.154 134 Y CA 0.762 58.380 58.100 -0.803 0.000 1.149 134 Y CB -0.654 37.519 38.460 -0.478 0.000 0.976 134 Y HN -0.225 nan 8.280 nan 0.000 0.505 135 V N 0.547 120.251 119.914 -0.350 0.000 2.282 135 V HA -0.345 3.775 4.120 0.001 0.000 0.249 135 V C 2.280 178.205 176.094 -0.283 0.000 1.057 135 V CA 2.334 64.400 62.300 -0.390 0.000 1.032 135 V CB -0.680 31.028 31.823 -0.192 0.000 0.645 135 V HN 0.377 nan 8.190 nan 0.000 0.447 136 E N -0.362 119.760 120.200 -0.130 0.000 2.070 136 E HA -0.306 4.045 4.350 0.001 0.000 0.197 136 E C 2.400 178.971 176.600 -0.048 0.000 1.004 136 E CA 1.641 58.025 56.400 -0.026 0.000 0.805 136 E CB -0.211 29.483 29.700 -0.011 0.000 0.744 136 E HN 0.339 nan 8.360 nan 0.000 0.451 137 R N 1.040 121.446 120.500 -0.158 0.000 2.075 137 R HA -0.084 4.256 4.340 0.001 0.000 0.232 137 R C 1.990 178.182 176.300 -0.179 0.000 1.126 137 R CA 1.196 57.241 56.100 -0.092 0.000 0.963 137 R CB -0.454 29.767 30.300 -0.131 0.000 0.858 137 R HN 0.175 nan 8.270 nan 0.000 0.435 138 I N -0.033 120.257 120.570 -0.467 0.000 2.179 138 I HA -0.320 3.851 4.170 0.001 0.000 0.242 138 I C 2.102 177.980 176.117 -0.399 0.000 1.088 138 I CA 1.439 62.363 61.300 -0.627 0.000 1.357 138 I CB -0.489 37.004 38.000 -0.845 0.000 1.051 138 I HN 0.304 nan 8.210 nan 0.000 0.409 139 H N -0.483 118.463 119.070 -0.206 0.000 2.353 139 H HA -0.237 4.320 4.556 0.001 0.000 0.300 139 H C 2.069 177.345 175.328 -0.088 0.000 1.090 139 H CA 1.985 57.951 56.048 -0.136 0.000 1.327 139 H CB -0.674 29.030 29.762 -0.098 0.000 1.383 139 H HN 0.417 nan 8.280 nan 0.000 0.508 140 Y N 1.467 121.763 120.300 -0.007 0.000 2.097 140 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 140 Y C 2.417 178.296 175.900 -0.034 0.000 1.152 140 Y CA 1.264 59.356 58.100 -0.014 0.000 1.136 140 Y CB -0.527 37.931 38.460 -0.003 0.000 0.975 140 Y HN -0.031 nan 8.280 nan 0.000 0.498 141 I N 0.612 121.073 120.570 -0.182 0.000 2.127 141 I HA -0.264 3.906 4.170 0.001 0.000 0.241 141 I C 2.702 178.650 176.117 -0.282 0.000 1.075 141 I CA 1.819 62.976 61.300 -0.238 0.000 1.334 141 I CB -2.040 35.949 38.000 -0.018 0.000 1.040 141 I HN 0.466 nan 8.210 nan 0.000 0.405 142 G N -0.216 108.439 108.800 -0.241 0.000 2.432 142 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 142 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 142 G C 1.600 176.368 174.900 -0.220 0.000 1.135 142 G CA 0.386 45.343 45.100 -0.238 0.000 0.767 142 G HN 0.464 nan 8.290 nan 0.000 0.550 143 Q N -0.653 119.019 119.800 -0.213 0.000 2.339 143 Q HA 0.137 4.477 4.340 0.001 0.000 0.205 143 Q C 1.826 177.694 176.000 -0.220 0.000 0.925 143 Q CA 0.606 56.303 55.803 -0.176 0.000 0.898 143 Q CB 0.284 28.954 28.738 -0.114 0.000 1.013 143 Q HN 0.415 nan 8.270 nan 0.000 0.504 144 N N -0.404 118.075 118.700 -0.368 0.000 2.380 144 N HA 0.053 4.793 4.740 0.001 0.000 0.227 144 N C -0.312 175.011 175.510 -0.313 0.000 1.139 144 N CA 0.385 53.215 53.050 -0.367 0.000 0.843 144 N CB 0.958 39.120 38.487 -0.543 0.000 1.327 144 N HN 0.091 nan 8.380 nan 0.000 0.470 145 E N 1.529 121.508 120.200 -0.367 0.000 3.651 145 E HA 0.176 4.526 4.350 0.001 0.000 0.220 145 E C -2.076 174.423 176.600 -0.169 0.000 1.222 145 E CA -1.289 54.994 56.400 -0.195 0.000 1.114 145 E CB 1.603 31.240 29.700 -0.104 0.000 1.278 145 E HN 0.151 nan 8.360 nan 0.000 0.412 146 P HA -0.196 nan 4.420 nan 0.000 0.226 146 P C 1.150 178.359 177.300 -0.152 0.000 1.153 146 P CA 0.991 63.921 63.100 -0.284 0.000 0.777 146 P CB 0.325 31.699 31.700 -0.543 0.000 0.794 147 E N 0.720 120.871 120.200 -0.082 0.000 2.409 147 E HA -0.105 4.246 4.350 0.001 0.000 0.198 147 E C 1.575 178.229 176.600 0.089 0.000 1.024 147 E CA 0.729 57.158 56.400 0.048 0.000 0.861 147 E CB -0.928 28.815 29.700 0.072 0.000 0.788 147 E HN 0.350 nan 8.360 nan 0.000 0.521 148 L N 0.306 121.574 121.223 0.075 0.000 2.607 148 L HA 0.120 4.461 4.340 0.001 0.000 0.228 148 L C 2.043 179.028 176.870 0.192 0.000 1.123 148 L CA -0.245 54.670 54.840 0.126 0.000 0.890 148 L CB -0.022 42.115 42.059 0.129 0.000 1.103 148 L HN 0.060 nan 8.230 nan 0.000 0.468 149 L N -0.159 121.162 121.223 0.163 0.000 2.141 149 L HA -0.130 4.211 4.340 0.001 0.000 0.209 149 L C 2.386 179.477 176.870 0.370 0.000 1.094 149 L CA 1.380 56.328 54.840 0.181 0.000 0.763 149 L CB -0.326 41.663 42.059 -0.116 0.000 0.908 149 L HN 0.083 nan 8.230 nan 0.000 0.437 150 V N -0.100 120.074 119.914 0.434 0.000 2.317 150 V HA -0.363 3.758 4.120 0.001 0.000 0.251 150 V C 2.584 178.915 176.094 0.395 0.000 1.065 150 V CA 2.084 64.653 62.300 0.448 0.000 1.049 150 V CB -0.733 31.255 31.823 0.276 0.000 0.651 150 V HN 0.565 nan 8.190 nan 0.000 0.450 151 A N -1.127 121.856 122.820 0.271 0.000 1.908 151 A HA -0.272 4.048 4.320 0.001 0.000 0.218 151 A C 2.102 179.798 177.584 0.188 0.000 1.181 151 A CA 2.061 54.214 52.037 0.193 0.000 0.627 151 A CB -0.911 18.118 19.000 0.047 0.000 0.818 151 A HN 0.812 nan 8.150 nan 0.000 0.445 152 H N -0.995 118.234 119.070 0.265 0.000 2.403 152 H HA 0.109 4.665 4.556 0.001 0.000 0.298 152 H C 2.579 178.028 175.328 0.201 0.000 1.059 152 H CA 1.168 57.334 56.048 0.197 0.000 1.363 152 H CB -0.280 29.535 29.762 0.090 0.000 1.410 152 H HN 0.547 nan 8.280 nan 0.000 0.528 153 A N 1.103 124.205 122.820 0.470 0.000 1.873 153 A HA -0.222 4.099 4.320 0.001 0.000 0.215 153 A C 2.295 180.206 177.584 0.544 0.000 1.186 153 A CA 1.514 53.920 52.037 0.616 0.000 0.616 153 A CB -1.093 18.403 19.000 0.826 0.000 0.823 153 A HN 0.479 nan 8.150 nan 0.000 0.442 154 Y N 1.304 121.854 120.300 0.417 0.000 2.097 154 Y HA -0.226 4.324 4.550 0.001 0.000 0.282 154 Y C 2.569 178.589 175.900 0.200 0.000 1.152 154 Y CA 2.578 60.878 58.100 0.334 0.000 1.136 154 Y CB -0.934 37.724 38.460 0.329 0.000 0.975 154 Y HN 0.281 nan 8.280 nan 0.000 0.498 155 T N 1.413 116.014 114.554 0.078 0.000 2.699 155 T HA -0.181 4.170 4.350 0.001 0.000 0.268 155 T C 1.950 176.524 174.700 -0.211 0.000 1.036 155 T CA 1.683 63.706 62.100 -0.128 0.000 1.147 155 T CB -0.159 68.680 68.868 -0.048 0.000 0.862 155 T HN 0.253 nan 8.240 nan 0.000 0.446 156 R N -0.263 120.153 120.500 -0.140 0.000 2.052 156 R HA 0.094 4.435 4.340 0.001 0.000 0.224 156 R C 2.325 178.523 176.300 -0.170 0.000 1.149 156 R CA 1.222 57.188 56.100 -0.225 0.000 0.962 156 R CB -0.826 29.180 30.300 -0.489 0.000 0.856 156 R HN 0.465 nan 8.270 nan 0.000 0.433 157 Y N 0.317 120.646 120.300 0.049 0.000 2.263 157 Y HA -0.031 4.519 4.550 0.001 0.000 0.292 157 Y C 2.430 178.231 175.900 -0.165 0.000 1.130 157 Y CA 0.796 58.901 58.100 0.008 0.000 1.179 157 Y CB -0.288 38.166 38.460 -0.011 0.000 0.998 157 Y HN -0.099 nan 8.280 nan 0.000 0.532 158 M N -0.548 118.977 119.600 -0.126 0.000 2.159 158 M HA -0.112 4.368 4.480 0.001 0.000 0.263 158 M C 2.372 178.608 176.300 -0.107 0.000 1.063 158 M CA 1.532 56.715 55.300 -0.196 0.000 1.110 158 M CB -1.601 30.799 32.600 -0.333 0.000 1.374 158 M HN 0.409 nan 8.290 nan 0.000 0.411 159 G N 0.233 108.991 108.800 -0.070 0.000 2.402 159 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 159 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 159 G C 1.145 176.087 174.900 0.070 0.000 1.162 159 G CA 0.717 45.837 45.100 0.033 0.000 0.777 159 G HN 0.344 nan 8.290 nan 0.000 0.539 160 D N 0.732 121.183 120.400 0.086 0.000 2.104 160 D HA -0.093 4.548 4.640 0.001 0.000 0.194 160 D C 2.593 178.933 176.300 0.067 0.000 0.994 160 D CA 0.638 54.728 54.000 0.149 0.000 0.830 160 D CB -0.361 40.599 40.800 0.268 0.000 0.959 160 D HN 0.285 nan 8.370 nan 0.000 0.452 161 L N 0.559 121.684 121.223 -0.162 0.000 2.141 161 L HA -0.128 4.212 4.340 0.001 0.000 0.209 161 L C 2.476 179.286 176.870 -0.099 0.000 1.094 161 L CA 0.745 55.403 54.840 -0.303 0.000 0.763 161 L CB -0.168 41.653 42.059 -0.397 0.000 0.908 161 L HN -0.067 nan 8.230 nan 0.000 0.437 162 S N -0.242 115.442 115.700 -0.027 0.000 2.335 162 S HA -0.062 4.408 4.470 0.001 0.000 0.217 162 S C 1.787 176.419 174.600 0.053 0.000 1.032 162 S CA 1.316 59.528 58.200 0.020 0.000 0.985 162 S CB -0.454 62.774 63.200 0.047 0.000 0.896 162 S HN 0.540 nan 8.310 nan 0.000 0.445 163 G N 0.233 109.086 108.800 0.089 0.000 3.088 163 G HA2 0.342 4.303 3.960 0.001 0.000 0.217 163 G HA3 0.342 4.303 3.960 0.001 0.000 0.217 163 G C 1.179 176.156 174.900 0.129 0.000 1.159 163 G CA 0.447 45.610 45.100 0.105 0.000 0.760 163 G HN 0.513 nan 8.290 nan 0.000 0.550 164 G N 1.128 110.022 108.800 0.157 0.000 2.469 164 G HA2 -0.267 3.693 3.960 0.001 0.000 0.219 164 G HA3 -0.267 3.693 3.960 0.001 0.000 0.219 164 G C 1.663 176.662 174.900 0.164 0.000 1.150 164 G CA 1.144 46.381 45.100 0.228 0.000 0.763 164 G HN 0.473 nan 8.290 nan 0.000 0.561 165 Q N -0.339 119.525 119.800 0.106 0.000 2.119 165 Q HA 0.030 4.371 4.340 0.001 0.000 0.201 165 Q C 2.842 178.867 176.000 0.043 0.000 0.972 165 Q CA 1.156 57.001 55.803 0.070 0.000 0.847 165 Q CB -0.250 28.518 28.738 0.050 0.000 0.903 165 Q HN 0.384 nan 8.270 nan 0.000 0.433 166 V N 0.363 120.303 119.914 0.043 0.000 2.283 166 V HA -0.217 3.903 4.120 0.001 0.000 0.243 166 V C 2.033 178.135 176.094 0.014 0.000 1.039 166 V CA 1.506 63.822 62.300 0.028 0.000 1.016 166 V CB -0.535 31.312 31.823 0.039 0.000 0.650 166 V HN 0.327 nan 8.190 nan 0.000 0.449 167 L N -0.061 121.173 121.223 0.018 0.000 2.131 167 L HA -0.198 4.143 4.340 0.001 0.000 0.210 167 L C 2.566 179.319 176.870 -0.194 0.000 1.092 167 L CA 1.715 56.550 54.840 -0.009 0.000 0.759 167 L CB -0.704 41.314 42.059 -0.068 0.000 0.903 167 L HN 0.310 nan 8.230 nan 0.000 0.435 168 K N 0.949 121.226 120.400 -0.205 0.000 2.032 168 K HA -0.273 4.048 4.320 0.001 0.000 0.209 168 K C 2.267 178.823 176.600 -0.073 0.000 1.048 168 K CA 1.870 58.084 56.287 -0.123 0.000 0.927 168 K CB 0.036 32.563 32.500 0.044 0.000 0.712 168 K HN -0.001 nan 8.250 nan 0.000 0.441 169 K N 0.551 120.919 120.400 -0.052 0.000 2.097 169 K HA -0.073 4.248 4.320 0.001 0.000 0.205 169 K C 1.788 178.334 176.600 -0.090 0.000 1.050 169 K CA 1.289 57.543 56.287 -0.054 0.000 0.938 169 K CB -0.201 32.279 32.500 -0.033 0.000 0.718 169 K HN 0.020 nan 8.250 nan 0.000 0.442 170 V N 0.956 120.808 119.914 -0.103 0.000 2.270 170 V HA -0.209 3.912 4.120 0.001 0.000 0.245 170 V C 2.385 178.317 176.094 -0.270 0.000 1.043 170 V CA 2.017 64.218 62.300 -0.165 0.000 1.014 170 V CB -0.894 30.842 31.823 -0.145 0.000 0.645 170 V HN 0.510 nan 8.190 nan 0.000 0.447 171 A N -1.137 121.507 122.820 -0.294 0.000 1.933 171 A HA -0.268 4.053 4.320 0.001 0.000 0.218 171 A C 2.178 179.575 177.584 -0.311 0.000 1.175 171 A CA 1.843 53.639 52.037 -0.401 0.000 0.628 171 A CB -0.466 18.366 19.000 -0.280 0.000 0.814 171 A HN 0.621 nan 8.150 nan 0.000 0.444 172 Q N -1.084 118.605 119.800 -0.184 0.000 2.050 172 Q HA -0.176 4.164 4.340 0.001 0.000 0.202 172 Q C 2.434 178.358 176.000 -0.126 0.000 0.980 172 Q CA 1.656 57.383 55.803 -0.127 0.000 0.840 172 Q CB -0.171 28.520 28.738 -0.078 0.000 0.898 172 Q HN 0.667 nan 8.270 nan 0.000 0.424 173 R N -0.071 120.350 120.500 -0.131 0.000 2.092 173 R HA -0.078 4.263 4.340 0.001 0.000 0.231 173 R C 2.078 178.297 176.300 -0.135 0.000 1.119 173 R CA 1.069 57.100 56.100 -0.114 0.000 0.970 173 R CB -0.123 30.115 30.300 -0.103 0.000 0.864 173 R HN 0.219 nan 8.270 nan 0.000 0.440 174 A N 0.475 123.180 122.820 -0.191 0.000 1.969 174 A HA -0.040 4.280 4.320 0.001 0.000 0.218 174 A C 1.792 179.267 177.584 -0.183 0.000 1.169 174 A CA 0.948 52.859 52.037 -0.209 0.000 0.635 174 A CB -0.061 18.754 19.000 -0.307 0.000 0.810 174 A HN 0.330 nan 8.150 nan 0.000 0.445 175 L N -1.740 119.366 121.223 -0.195 0.000 2.728 175 L HA 0.175 4.516 4.340 0.001 0.000 0.238 175 L C 0.029 176.858 176.870 -0.068 0.000 1.143 175 L CA -0.254 54.499 54.840 -0.144 0.000 0.937 175 L CB 0.285 42.218 42.059 -0.210 0.000 1.225 175 L HN 0.106 nan 8.230 nan 0.000 0.507 176 K N 1.166 121.523 120.400 -0.071 0.000 3.096 176 K HA -0.156 4.164 4.320 0.001 0.000 0.266 176 K C -0.196 176.396 176.600 -0.013 0.000 1.043 176 K CA 0.615 56.878 56.287 -0.040 0.000 0.758 176 K CB -1.894 30.590 32.500 -0.027 0.000 1.260 176 K HN 0.347 nan 8.250 nan 0.000 0.481 177 L N 0.775 121.984 121.223 -0.024 0.000 2.436 177 L HA 0.229 4.570 4.340 0.001 0.000 0.265 177 L C -1.504 175.341 176.870 -0.041 0.000 1.168 177 L CA -1.931 52.905 54.840 -0.007 0.000 0.815 177 L CB -0.022 42.023 42.059 -0.024 0.000 1.109 177 L HN -0.082 nan 8.230 nan 0.000 0.462 178 P HA 0.056 nan 4.420 nan 0.000 0.271 178 P C 0.296 177.548 177.300 -0.080 0.000 1.216 178 P CA -0.321 62.735 63.100 -0.072 0.000 0.771 178 P CB 0.878 32.519 31.700 -0.099 0.000 0.864 179 S N 0.577 116.243 115.700 -0.056 0.000 2.474 179 S HA -0.143 4.327 4.470 0.001 0.000 0.235 179 S C 1.483 176.054 174.600 -0.049 0.000 0.997 179 S CA 1.402 59.574 58.200 -0.047 0.000 0.949 179 S CB -1.502 61.677 63.200 -0.035 0.000 0.766 179 S HN 0.579 nan 8.310 nan 0.000 0.517 180 T N -2.208 112.310 114.554 -0.060 0.000 3.051 180 T HA 0.397 4.747 4.350 0.001 0.000 0.269 180 T C 1.654 176.310 174.700 -0.073 0.000 1.127 180 T CA 0.983 63.047 62.100 -0.059 0.000 1.107 180 T CB -0.379 68.454 68.868 -0.059 0.000 0.898 180 T HN 0.996 nan 8.240 nan 0.000 0.517 181 G N 0.477 109.219 108.800 -0.096 0.000 2.480 181 G HA2 -0.153 3.808 3.960 0.001 0.000 0.193 181 G HA3 -0.153 3.808 3.960 0.001 0.000 0.193 181 G C -0.261 174.545 174.900 -0.156 0.000 1.004 181 G CA -0.429 44.618 45.100 -0.089 0.000 0.696 181 G HN 0.530 nan 8.290 nan 0.000 0.478 182 E N 0.398 120.426 120.200 -0.287 0.000 2.465 182 E HA 0.410 4.761 4.350 0.001 0.000 0.260 182 E C 1.362 177.543 176.600 -0.698 0.000 0.980 182 E CA 1.856 57.925 56.400 -0.553 0.000 0.927 182 E CB 0.439 29.651 29.700 -0.814 0.000 0.934 182 E HN 1.497 nan 8.360 nan 0.000 0.459 183 G N 2.346 110.822 108.800 -0.541 0.000 2.217 183 G HA2 -0.307 3.654 3.960 0.001 0.000 0.246 183 G HA3 -0.307 3.654 3.960 0.001 0.000 0.246 183 G C 0.766 175.862 174.900 0.327 0.000 0.990 183 G CA 0.431 45.425 45.100 -0.178 0.000 0.627 183 G HN 0.738 nan 8.290 nan 0.000 0.522 184 T N -2.386 112.291 114.554 0.206 0.000 3.337 184 T HA 0.406 4.757 4.350 0.001 0.000 0.299 184 T C 1.433 176.294 174.700 0.268 0.000 0.998 184 T CA 0.606 62.960 62.100 0.424 0.000 0.948 184 T CB 0.572 69.679 68.868 0.399 0.000 1.170 184 T HN 0.188 nan 8.240 nan 0.000 0.508 185 Q N 0.404 120.266 119.800 0.105 0.000 2.248 185 Q HA -0.095 4.246 4.340 0.001 0.000 0.208 185 Q C 1.536 177.495 176.000 -0.069 0.000 0.984 185 Q CA 1.252 57.056 55.803 0.002 0.000 0.875 185 Q CB -0.412 28.308 28.738 -0.030 0.000 0.910 185 Q HN 0.696 nan 8.270 nan 0.000 0.433 186 F N 0.434 120.243 119.950 -0.235 0.000 2.161 186 F HA -0.247 4.281 4.527 0.001 0.000 0.300 186 F C 1.370 176.845 175.800 -0.541 0.000 1.089 186 F CA 1.298 59.007 58.000 -0.484 0.000 1.282 186 F CB -0.244 38.364 39.000 -0.654 0.000 1.010 186 F HN -0.006 nan 8.300 nan 0.000 0.485 187 Y N -0.185 120.010 120.300 -0.175 0.000 2.546 187 Y HA 0.172 4.723 4.550 0.001 0.000 0.287 187 Y C 0.281 176.085 175.900 -0.160 0.000 1.158 187 Y CA -0.199 57.788 58.100 -0.188 0.000 1.307 187 Y CB -0.229 38.288 38.460 0.095 0.000 1.036 187 Y HN 0.009 nan 8.280 nan 0.000 0.532 188 L N -0.123 121.033 121.223 -0.111 0.000 2.280 188 L HA 0.430 4.771 4.340 0.001 0.000 0.287 188 L C -1.293 175.442 176.870 -0.225 0.000 1.023 188 L CA -0.565 54.235 54.840 -0.067 0.000 0.819 188 L CB 0.104 42.150 42.059 -0.022 0.000 1.212 188 L HN -0.060 nan 8.230 nan 0.000 0.420 189 F N 4.507 124.389 119.950 -0.114 0.000 2.451 189 F HA 0.210 4.738 4.527 0.001 0.000 0.356 189 F C 1.401 177.135 175.800 -0.110 0.000 1.178 189 F CA -0.225 57.691 58.000 -0.140 0.000 1.210 189 F CB 0.454 39.340 39.000 -0.191 0.000 1.504 189 F HN 0.677 nan 8.300 nan 0.000 0.598 190 E N -0.681 119.525 120.200 0.010 0.000 2.526 190 E HA -0.093 4.258 4.350 0.001 0.000 0.198 190 E C 0.243 176.846 176.600 0.007 0.000 1.091 190 E CA 0.530 56.932 56.400 0.004 0.000 0.880 190 E CB -0.079 29.610 29.700 -0.018 0.000 0.873 190 E HN 0.394 nan 8.360 nan 0.000 0.527 191 N N 0.382 119.090 118.700 0.013 0.000 2.159 191 N HA 0.110 4.851 4.740 0.001 0.000 0.217 191 N C -0.994 174.486 175.510 -0.050 0.000 1.223 191 N CA -0.009 53.037 53.050 -0.007 0.000 0.896 191 N CB 1.711 40.194 38.487 -0.007 0.000 1.064 191 N HN -0.037 nan 8.380 nan 0.000 0.518 192 V N 1.898 121.771 119.914 -0.068 0.000 2.333 192 V HA 0.173 4.293 4.120 0.001 0.000 0.274 192 V C 0.433 176.489 176.094 -0.064 0.000 1.028 192 V CA -0.435 61.767 62.300 -0.163 0.000 0.851 192 V CB 1.613 33.225 31.823 -0.352 0.000 1.000 192 V HN -0.045 nan 8.190 nan 0.000 0.456 193 D N 2.308 122.693 120.400 -0.025 0.000 2.194 193 D HA -0.015 4.625 4.640 0.001 0.000 0.204 193 D C 0.852 177.153 176.300 0.002 0.000 0.964 193 D CA 1.190 55.191 54.000 0.002 0.000 0.846 193 D CB 0.173 40.985 40.800 0.020 0.000 0.962 193 D HN 0.520 nan 8.370 nan 0.000 0.490 194 N N -0.616 118.087 118.700 0.004 0.000 2.542 194 N HA 0.248 4.989 4.740 0.001 0.000 0.288 194 N C 0.045 175.559 175.510 0.007 0.000 1.115 194 N CA -0.139 52.916 53.050 0.008 0.000 0.924 194 N CB 1.765 40.266 38.487 0.023 0.000 1.526 194 N HN -0.096 nan 8.380 nan 0.000 0.515 195 A N 3.003 125.805 122.820 -0.030 0.000 1.898 195 A HA -0.128 4.193 4.320 0.001 0.000 0.216 195 A C 1.781 179.367 177.584 0.002 0.000 1.181 195 A CA 1.227 53.227 52.037 -0.062 0.000 0.620 195 A CB -0.153 18.786 19.000 -0.101 0.000 0.819 195 A HN 0.723 nan 8.150 nan 0.000 0.442 196 Q N -0.187 119.618 119.800 0.009 0.000 2.050 196 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 196 Q C 2.155 178.173 176.000 0.031 0.000 0.980 196 Q CA 1.867 57.681 55.803 0.018 0.000 0.840 196 Q CB -0.527 28.219 28.738 0.014 0.000 0.898 196 Q HN 0.818 nan 8.270 nan 0.000 0.424 197 Q N -0.645 119.177 119.800 0.037 0.000 2.124 197 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 197 Q C 1.834 177.853 176.000 0.031 0.000 0.977 197 Q CA 0.949 56.771 55.803 0.032 0.000 0.850 197 Q CB -0.144 28.615 28.738 0.035 0.000 0.901 197 Q HN 0.251 nan 8.270 nan 0.000 0.429 198 F N 1.354 121.252 119.950 -0.086 0.000 2.186 198 F HA -0.133 4.395 4.527 0.001 0.000 0.299 198 F C 1.953 177.690 175.800 -0.104 0.000 1.090 198 F CA 1.204 59.124 58.000 -0.132 0.000 1.307 198 F CB 0.191 39.066 39.000 -0.210 0.000 1.019 198 F HN -0.137 nan 8.300 nan 0.000 0.489 199 K N -0.172 120.277 120.400 0.082 0.000 2.026 199 K HA -0.232 4.089 4.320 0.001 0.000 0.208 199 K C 2.133 178.751 176.600 0.030 0.000 1.048 199 K CA 1.732 58.050 56.287 0.052 0.000 0.929 199 K CB -0.370 32.156 32.500 0.044 0.000 0.713 199 K HN 0.408 nan 8.250 nan 0.000 0.439 200 Q N 0.616 120.416 119.800 0.000 0.000 2.061 200 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 200 Q C 2.265 178.232 176.000 -0.055 0.000 0.984 200 Q CA 1.354 57.150 55.803 -0.011 0.000 0.846 200 Q CB -0.190 28.541 28.738 -0.012 0.000 0.902 200 Q HN 0.200 nan 8.270 nan 0.000 0.421 201 L N -0.340 120.797 121.223 -0.143 0.000 2.012 201 L HA -0.240 4.101 4.340 0.001 0.000 0.210 201 L C 2.195 178.939 176.870 -0.210 0.000 1.073 201 L CA 1.829 56.535 54.840 -0.223 0.000 0.748 201 L CB -0.658 41.151 42.059 -0.415 0.000 0.891 201 L HN 0.205 nan 8.230 nan 0.000 0.431 202 Y N 0.198 120.258 120.300 -0.400 0.000 2.181 202 Y HA -0.243 4.307 4.550 0.001 0.000 0.288 202 Y C 2.684 178.547 175.900 -0.063 0.000 1.146 202 Y CA 1.839 59.787 58.100 -0.254 0.000 1.164 202 Y CB -0.092 38.236 38.460 -0.220 0.000 0.982 202 Y HN 0.138 nan 8.280 nan 0.000 0.515 203 R N -0.312 120.264 120.500 0.127 0.000 2.083 203 R HA -0.193 4.148 4.340 0.001 0.000 0.237 203 R C 2.463 178.755 176.300 -0.013 0.000 1.137 203 R CA 1.283 57.434 56.100 0.085 0.000 0.951 203 R CB -0.798 29.559 30.300 0.095 0.000 0.851 203 R HN 0.409 nan 8.270 nan 0.000 0.434 204 A N 1.271 124.070 122.820 -0.035 0.000 1.972 204 A HA -0.145 4.175 4.320 0.001 0.000 0.219 204 A C 2.086 179.626 177.584 -0.073 0.000 1.169 204 A CA 1.095 53.103 52.037 -0.047 0.000 0.635 204 A CB -0.301 18.673 19.000 -0.044 0.000 0.810 204 A HN 0.215 nan 8.150 nan 0.000 0.446 205 R N -1.235 119.196 120.500 -0.115 0.000 2.090 205 R HA 0.049 4.390 4.340 0.001 0.000 0.228 205 R C 2.213 178.415 176.300 -0.164 0.000 1.110 205 R CA 1.272 57.286 56.100 -0.142 0.000 0.973 205 R CB -0.370 29.829 30.300 -0.169 0.000 0.869 205 R HN 0.530 nan 8.270 nan 0.000 0.440 206 M N 0.925 120.408 119.600 -0.195 0.000 2.080 206 M HA -0.175 4.306 4.480 0.001 0.000 0.260 206 M C 1.399 177.653 176.300 -0.075 0.000 1.068 206 M CA 1.554 56.773 55.300 -0.135 0.000 1.109 206 M CB -0.359 32.187 32.600 -0.090 0.000 1.342 206 M HN 0.093 nan 8.290 nan 0.000 0.405 207 N N 0.434 119.097 118.700 -0.060 0.000 2.459 207 N HA -0.023 4.718 4.740 0.001 0.000 0.181 207 N C 1.404 176.892 175.510 -0.037 0.000 1.046 207 N CA 1.213 54.239 53.050 -0.040 0.000 0.904 207 N CB -0.254 38.215 38.487 -0.030 0.000 0.964 207 N HN 0.320 nan 8.380 nan 0.000 0.444 208 A N 0.471 123.263 122.820 -0.047 0.000 2.169 208 A HA 0.156 4.477 4.320 0.001 0.000 0.212 208 A C 0.897 178.460 177.584 -0.035 0.000 1.153 208 A CA -0.134 51.879 52.037 -0.040 0.000 0.756 208 A CB -0.194 18.778 19.000 -0.046 0.000 0.813 208 A HN 0.145 nan 8.150 nan 0.000 0.471 209 L N 1.688 122.889 121.223 -0.037 0.000 2.499 209 L HA 0.063 4.404 4.340 0.001 0.000 0.273 209 L C -0.587 176.279 176.870 -0.007 0.000 1.195 209 L CA -0.345 54.483 54.840 -0.020 0.000 0.882 209 L CB 0.352 42.404 42.059 -0.012 0.000 1.133 209 L HN 0.213 nan 8.230 nan 0.000 0.483 210 D N 6.066 126.466 120.400 0.001 0.000 2.352 210 D HA 0.423 5.063 4.640 0.001 0.000 0.245 210 D C -0.346 175.963 176.300 0.016 0.000 1.224 210 D CA 0.275 54.278 54.000 0.004 0.000 0.879 210 D CB 0.850 41.651 40.800 0.001 0.000 1.057 210 D HN 0.248 nan 8.370 nan 0.000 0.491 211 L N 1.952 123.182 121.223 0.013 0.000 2.445 211 L HA 0.298 4.639 4.340 0.001 0.000 0.262 211 L C 0.341 177.220 176.870 0.014 0.000 0.974 211 L CA -1.227 53.625 54.840 0.020 0.000 0.822 211 L CB 1.834 43.906 42.059 0.021 0.000 1.339 211 L HN 0.058 nan 8.230 nan 0.000 0.409 212 N N 0.885 119.596 118.700 0.018 0.000 2.260 212 N HA 0.050 4.791 4.740 0.001 0.000 0.230 212 N C 0.672 176.189 175.510 0.013 0.000 1.323 212 N CA -0.305 52.754 53.050 0.015 0.000 0.897 212 N CB 0.394 38.892 38.487 0.018 0.000 1.146 212 N HN 0.671 nan 8.380 nan 0.000 0.460 213 M N 0.630 120.236 119.600 0.010 0.000 2.319 213 M HA -0.029 4.452 4.480 0.001 0.000 0.265 213 M C 1.779 178.086 176.300 0.012 0.000 1.068 213 M CA 1.438 56.743 55.300 0.009 0.000 1.118 213 M CB -0.222 32.381 32.600 0.006 0.000 1.395 213 M HN 0.545 nan 8.290 nan 0.000 0.435 214 K N -1.131 119.279 120.400 0.016 0.000 2.002 214 K HA -0.143 4.177 4.320 0.001 0.000 0.209 214 K C 1.590 178.206 176.600 0.026 0.000 1.048 214 K CA 2.004 58.303 56.287 0.020 0.000 0.930 214 K CB -0.314 32.200 32.500 0.022 0.000 0.714 214 K HN 0.318 nan 8.250 nan 0.000 0.438 215 T N 1.372 115.943 114.554 0.029 0.000 2.788 215 T HA -0.105 4.245 4.350 0.001 0.000 0.268 215 T C 1.659 176.379 174.700 0.033 0.000 1.044 215 T CA 1.414 63.536 62.100 0.036 0.000 1.139 215 T CB -0.069 68.823 68.868 0.040 0.000 0.867 215 T HN 0.312 nan 8.240 nan 0.000 0.454 216 K N 0.919 121.332 120.400 0.022 0.000 2.057 216 K HA -0.109 4.211 4.320 0.001 0.000 0.207 216 K C 2.448 179.056 176.600 0.012 0.000 1.049 216 K CA 1.346 57.640 56.287 0.012 0.000 0.931 216 K CB -0.107 32.394 32.500 0.002 0.000 0.714 216 K HN 0.453 nan 8.250 nan 0.000 0.440 217 E N 0.301 120.510 120.200 0.015 0.000 2.110 217 E HA -0.177 4.173 4.350 0.001 0.000 0.193 217 E C 2.135 178.750 176.600 0.025 0.000 0.988 217 E CA 1.016 57.426 56.400 0.016 0.000 0.804 217 E CB 0.045 29.754 29.700 0.015 0.000 0.745 217 E HN 0.210 nan 8.360 nan 0.000 0.458 218 R N 0.342 120.862 120.500 0.035 0.000 2.075 218 R HA -0.088 4.253 4.340 0.001 0.000 0.232 218 R C 2.414 178.748 176.300 0.056 0.000 1.126 218 R CA 1.023 57.152 56.100 0.049 0.000 0.963 218 R CB -0.262 30.073 30.300 0.057 0.000 0.858 218 R HN 0.165 nan 8.270 nan 0.000 0.435 219 I N 0.215 120.815 120.570 0.050 0.000 2.163 219 I HA -0.310 3.860 4.170 0.001 0.000 0.243 219 I C 2.181 178.322 176.117 0.039 0.000 1.085 219 I CA 1.300 62.631 61.300 0.051 0.000 1.347 219 I CB -0.249 37.776 38.000 0.042 0.000 1.044 219 I HN -0.001 nan 8.210 nan 0.000 0.408 220 V N 0.359 120.287 119.914 0.023 0.000 2.343 220 V HA -0.307 3.813 4.120 0.001 0.000 0.247 220 V C 2.429 178.548 176.094 0.042 0.000 1.051 220 V CA 2.101 64.414 62.300 0.021 0.000 1.036 220 V CB -0.646 31.179 31.823 0.004 0.000 0.654 220 V HN 0.465 nan 8.190 nan 0.000 0.451 221 E N -0.127 120.097 120.200 0.040 0.000 2.110 221 E HA -0.278 4.073 4.350 0.001 0.000 0.193 221 E C 2.175 178.811 176.600 0.060 0.000 0.988 221 E CA 1.321 57.748 56.400 0.044 0.000 0.804 221 E CB 0.024 29.749 29.700 0.042 0.000 0.745 221 E HN 0.597 nan 8.360 nan 0.000 0.458 222 E N -0.030 120.209 120.200 0.065 0.000 2.208 222 E HA -0.056 4.295 4.350 0.001 0.000 0.193 222 E C 1.579 178.178 176.600 -0.001 0.000 0.988 222 E CA 1.067 57.503 56.400 0.061 0.000 0.828 222 E CB -0.103 29.643 29.700 0.077 0.000 0.763 222 E HN 0.312 nan 8.360 nan 0.000 0.478 223 A N 0.654 123.507 122.820 0.055 0.000 1.929 223 A HA -0.138 4.183 4.320 0.001 0.000 0.216 223 A C 2.016 179.765 177.584 0.275 0.000 1.176 223 A CA 1.374 53.507 52.037 0.159 0.000 0.628 223 A CB -0.537 18.619 19.000 0.261 0.000 0.816 223 A HN 0.219 nan 8.150 nan 0.000 0.444 224 N N 0.043 118.851 118.700 0.180 0.000 2.166 224 N HA -0.121 4.619 4.740 0.001 0.000 0.186 224 N C 1.652 177.235 175.510 0.122 0.000 1.019 224 N CA 1.224 54.362 53.050 0.147 0.000 0.856 224 N CB -0.252 38.264 38.487 0.048 0.000 0.993 224 N HN 0.511 nan 8.380 nan 0.000 0.426 225 K N 0.910 121.357 120.400 0.078 0.000 2.032 225 K HA -0.055 4.265 4.320 0.001 0.000 0.209 225 K C 2.059 178.703 176.600 0.073 0.000 1.048 225 K CA 1.193 57.498 56.287 0.030 0.000 0.927 225 K CB -0.139 32.427 32.500 0.109 0.000 0.712 225 K HN 0.103 nan 8.250 nan 0.000 0.441 226 A N 0.830 123.730 122.820 0.133 0.000 1.908 226 A HA -0.184 4.137 4.320 0.001 0.000 0.218 226 A C 1.979 179.485 177.584 -0.129 0.000 1.181 226 A CA 1.437 53.506 52.037 0.054 0.000 0.627 226 A CB -0.799 18.182 19.000 -0.031 0.000 0.818 226 A HN 0.227 nan 8.150 nan 0.000 0.445 227 F N 0.255 120.163 119.950 -0.070 0.000 2.134 227 F HA -0.147 4.380 4.527 0.001 0.000 0.299 227 F C 2.544 178.262 175.800 -0.136 0.000 1.097 227 F CA 1.716 59.669 58.000 -0.079 0.000 1.264 227 F CB -0.075 38.920 39.000 -0.007 0.000 1.001 227 F HN 0.184 nan 8.300 nan 0.000 0.479 228 E N -0.701 119.510 120.200 0.019 0.000 2.153 228 E HA -0.213 4.137 4.350 0.001 0.000 0.194 228 E C 2.161 178.616 176.600 -0.242 0.000 0.988 228 E CA 1.238 57.566 56.400 -0.120 0.000 0.811 228 E CB -0.740 28.847 29.700 -0.188 0.000 0.746 228 E HN 0.522 nan 8.360 nan 0.000 0.466 229 Y N 1.360 121.495 120.300 -0.276 0.000 2.224 229 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 229 Y C 2.274 177.869 175.900 -0.508 0.000 1.146 229 Y CA 0.953 58.791 58.100 -0.435 0.000 1.182 229 Y CB -0.042 37.931 38.460 -0.812 0.000 0.983 229 Y HN 0.088 nan 8.280 nan 0.000 0.524 230 N N -0.388 118.058 118.700 -0.423 0.000 2.188 230 N HA -0.154 4.587 4.740 0.001 0.000 0.184 230 N C 1.731 176.882 175.510 -0.598 0.000 1.018 230 N CA 1.249 53.946 53.050 -0.588 0.000 0.858 230 N CB -0.172 37.972 38.487 -0.570 0.000 0.989 230 N HN 0.344 nan 8.380 nan 0.000 0.426 231 M N 1.369 120.837 119.600 -0.221 0.000 2.086 231 M HA -0.127 4.354 4.480 0.001 0.000 0.261 231 M C 2.054 178.326 176.300 -0.046 0.000 1.067 231 M CA 1.372 56.663 55.300 -0.016 0.000 1.116 231 M CB -1.140 31.483 32.600 0.039 0.000 1.348 231 M HN 0.183 nan 8.290 nan 0.000 0.407 232 Q N 0.084 119.825 119.800 -0.099 0.000 2.061 232 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 232 Q C 2.122 178.069 176.000 -0.089 0.000 0.984 232 Q CA 1.478 57.240 55.803 -0.069 0.000 0.846 232 Q CB -0.322 28.383 28.738 -0.055 0.000 0.902 232 Q HN 0.524 nan 8.270 nan 0.000 0.421 233 I N 0.012 120.470 120.570 -0.187 0.000 2.208 233 I HA -0.284 3.886 4.170 0.001 0.000 0.245 233 I C 1.973 177.970 176.117 -0.199 0.000 1.097 233 I CA 1.132 62.293 61.300 -0.232 0.000 1.363 233 I CB -0.317 37.474 38.000 -0.347 0.000 1.051 233 I HN 0.106 nan 8.210 nan 0.000 0.413 234 F N 1.853 121.712 119.950 -0.151 0.000 2.075 234 F HA -0.220 4.308 4.527 0.001 0.000 0.297 234 F C 2.401 178.121 175.800 -0.134 0.000 1.113 234 F CA 1.776 59.661 58.000 -0.193 0.000 1.218 234 F CB -1.506 37.490 39.000 -0.007 0.000 0.984 234 F HN 0.314 nan 8.300 nan 0.000 0.472 235 N N 0.064 118.849 118.700 0.141 0.000 2.459 235 N HA -0.164 4.577 4.740 0.001 0.000 0.181 235 N C 1.432 176.961 175.510 0.031 0.000 1.046 235 N CA 1.155 54.257 53.050 0.086 0.000 0.904 235 N CB -0.742 37.791 38.487 0.077 0.000 0.964 235 N HN 0.488 nan 8.380 nan 0.000 0.444 236 E N 0.610 120.805 120.200 -0.008 0.000 2.046 236 E HA -0.069 4.282 4.350 0.001 0.000 0.190 236 E C 1.652 178.229 176.600 -0.038 0.000 0.982 236 E CA 0.808 57.192 56.400 -0.026 0.000 0.800 236 E CB -0.091 29.581 29.700 -0.046 0.000 0.756 236 E HN 0.425 nan 8.360 nan 0.000 0.449 237 L N 0.849 122.009 121.223 -0.104 0.000 2.083 237 L HA -0.168 4.172 4.340 0.001 0.000 0.209 237 L C 2.341 179.211 176.870 0.000 0.000 1.083 237 L CA 1.429 56.178 54.840 -0.151 0.000 0.752 237 L CB -0.372 41.351 42.059 -0.560 0.000 0.899 237 L HN 0.236 nan 8.230 nan 0.000 0.433 238 D N -0.194 120.238 120.400 0.053 0.000 2.097 238 D HA -0.228 4.412 4.640 0.001 0.000 0.195 238 D C 2.209 178.563 176.300 0.090 0.000 0.989 238 D CA 1.434 55.515 54.000 0.134 0.000 0.827 238 D CB 0.082 40.965 40.800 0.138 0.000 0.966 238 D HN 0.279 nan 8.370 nan 0.000 0.456 239 Q N -0.694 119.140 119.800 0.057 0.000 2.311 239 Q HA 0.087 4.428 4.340 0.001 0.000 0.203 239 Q C 2.016 178.039 176.000 0.040 0.000 0.954 239 Q CA 0.812 56.641 55.803 0.044 0.000 0.885 239 Q CB 0.106 28.862 28.738 0.031 0.000 0.963 239 Q HN 0.357 nan 8.270 nan 0.000 0.471 240 A N 0.544 123.387 122.820 0.038 0.000 2.014 240 A HA -0.006 4.314 4.320 0.001 0.000 0.218 240 A C 2.147 179.766 177.584 0.058 0.000 1.163 240 A CA 1.296 53.356 52.037 0.039 0.000 0.652 240 A CB -0.559 18.458 19.000 0.027 0.000 0.808 240 A HN 0.431 nan 8.150 nan 0.000 0.449 241 G N -1.053 107.795 108.800 0.081 0.000 2.511 241 G HA2 0.004 3.965 3.960 0.001 0.000 0.217 241 G HA3 0.004 3.965 3.960 0.001 0.000 0.217 241 G C 1.620 176.561 174.900 0.070 0.000 1.133 241 G CA 1.088 46.245 45.100 0.095 0.000 0.792 241 G HN 0.467 nan 8.290 nan 0.000 0.539 242 S N 0.503 116.238 115.700 0.060 0.000 2.414 242 S HA -0.088 4.382 4.470 0.001 0.000 0.227 242 S C 2.608 177.230 174.600 0.037 0.000 1.022 242 S CA 1.616 59.844 58.200 0.045 0.000 0.958 242 S CB -0.198 63.027 63.200 0.042 0.000 0.797 242 S HN 0.642 nan 8.310 nan 0.000 0.493 243 T N 0.315 114.891 114.554 0.036 0.000 3.067 243 T HA 0.214 4.565 4.350 0.001 0.000 0.261 243 T C 1.620 176.340 174.700 0.032 0.000 1.110 243 T CA 0.213 62.331 62.100 0.031 0.000 1.113 243 T CB -0.264 68.621 68.868 0.028 0.000 0.917 243 T HN 0.256 nan 8.240 nan 0.000 0.499 244 L N 0.441 121.687 121.223 0.039 0.000 2.179 244 L HA 0.299 4.639 4.340 0.001 0.000 0.208 244 L C 2.743 179.632 176.870 0.032 0.000 1.096 244 L CA 1.049 55.912 54.840 0.039 0.000 0.779 244 L CB -0.437 41.652 42.059 0.051 0.000 0.922 244 L HN 0.339 nan 8.230 nan 0.000 0.443 245 A N -0.333 122.506 122.820 0.032 0.000 1.975 245 A HA -0.093 4.228 4.320 0.001 0.000 0.215 245 A C 2.284 179.880 177.584 0.020 0.000 1.170 245 A CA 0.807 52.859 52.037 0.025 0.000 0.656 245 A CB -0.348 18.668 19.000 0.027 0.000 0.821 245 A HN 0.384 nan 8.150 nan 0.000 0.449 246 R N -0.465 120.047 120.500 0.021 0.000 2.120 246 R HA -0.123 4.218 4.340 0.001 0.000 0.234 246 R C 2.181 178.490 176.300 0.016 0.000 1.123 246 R CA 1.487 57.597 56.100 0.017 0.000 0.975 246 R CB -0.157 30.154 30.300 0.018 0.000 0.866 246 R HN 0.760 nan 8.270 nan 0.000 0.446 247 E N 0.009 120.219 120.200 0.018 0.000 2.028 247 E HA -0.087 4.263 4.350 0.001 0.000 0.190 247 E C 0.753 177.361 176.600 0.014 0.000 0.984 247 E CA 0.872 57.282 56.400 0.016 0.000 0.800 247 E CB 0.144 29.855 29.700 0.019 0.000 0.758 247 E HN 0.041 nan 8.360 nan 0.000 0.448 248 T N 0.000 114.563 114.554 0.014 0.000 3.816 248 T HA 0.000 4.351 4.350 0.001 0.000 0.228 248 T CA 0.000 62.107 62.100 0.011 0.000 1.349 248 T CB 0.000 68.875 68.868 0.011 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658