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 3m1y_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLQKLAVFDF DSTLVNAETI ESLARAWGVF DEVKTITLKX XXXETDFHKS DATA SEQUENCE LILRVSKLKN XPLKLAKEVC ESLPLFEGAL ELVSALKEKN YKVVCFSGGF DATA SEQUENCE DLATNHYRDL LHLDAAFSNT LIVENDALNG LVTGHXXFSH SKGEXLLVLQ DATA SEQUENCE RLLNISKTNT LVVGDGANDL SXFKHAHIKI AFNAKEVLKQ HATHCINEPD DATA SEQUENCE LALIKPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.574 174.600 -0.043 0.000 1.055 0 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 0 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 1 L N 1.508 122.701 121.223 -0.050 0.000 2.626 1 L HA -0.066 4.274 4.340 -0.001 0.000 0.619 1 L C -0.600 176.206 176.870 -0.107 0.000 1.001 1 L CA 0.907 55.703 54.840 -0.073 0.000 1.326 1 L CB -0.469 41.543 42.059 -0.078 0.000 1.890 1 L HN 0.638 nan 8.230 nan 0.000 0.909 2 Q N 4.906 124.648 119.800 -0.097 0.000 2.295 2 Q HA 0.588 4.928 4.340 -0.001 0.000 0.259 2 Q C -0.589 175.310 176.000 -0.168 0.000 0.976 2 Q CA 0.260 55.998 55.803 -0.109 0.000 0.923 2 Q CB 0.895 29.598 28.738 -0.059 0.000 1.185 2 Q HN 0.561 nan 8.270 nan 0.000 0.410 3 K N 2.736 122.968 120.400 -0.280 0.000 2.281 3 K HA 0.611 4.930 4.320 -0.001 0.000 0.242 3 K C -1.395 175.104 176.600 -0.168 0.000 0.971 3 K CA -1.155 54.898 56.287 -0.389 0.000 0.834 3 K CB 1.553 33.434 32.500 -1.031 0.000 1.181 3 K HN 0.493 nan 8.250 nan 0.000 0.435 4 L N 1.117 122.329 121.223 -0.018 0.000 2.356 4 L HA 0.649 4.989 4.340 -0.001 0.000 0.277 4 L C -1.555 175.430 176.870 0.193 0.000 0.996 4 L CA -0.198 54.707 54.840 0.108 0.000 0.822 4 L CB 1.685 43.771 42.059 0.046 0.000 1.256 4 L HN 0.752 nan 8.230 nan 0.000 0.413 5 A N 4.967 127.887 122.820 0.167 0.000 2.330 5 A HA 0.825 5.145 4.320 -0.001 0.000 0.313 5 A C -1.487 176.005 177.584 -0.153 0.000 1.124 5 A CA -0.525 51.484 52.037 -0.047 0.000 0.774 5 A CB 1.503 20.417 19.000 -0.144 0.000 1.198 5 A HN 0.512 nan 8.150 nan 0.000 0.465 6 V N 2.346 122.065 119.914 -0.324 0.000 2.588 6 V HA 0.558 4.678 4.120 -0.001 0.000 0.304 6 V C -1.056 174.799 176.094 -0.398 0.000 1.042 6 V CA -0.367 61.715 62.300 -0.365 0.000 0.877 6 V CB 1.231 32.699 31.823 -0.593 0.000 0.996 6 V HN 0.753 nan 8.190 nan 0.000 0.425 7 F N 2.008 121.876 119.950 -0.138 0.000 2.480 7 F HA 0.517 5.044 4.527 -0.001 0.000 0.329 7 F C 0.421 176.233 175.800 0.020 0.000 1.091 7 F CA -0.505 57.461 58.000 -0.056 0.000 0.972 7 F CB 1.675 40.655 39.000 -0.033 0.000 1.150 7 F HN 0.602 nan 8.300 nan 0.000 0.467 8 D N 1.210 121.763 120.400 0.255 0.000 2.377 8 D HA 0.101 4.741 4.640 -0.001 0.000 0.245 8 D C 0.205 176.682 176.300 0.296 0.000 1.196 8 D CA 0.060 54.208 54.000 0.246 0.000 0.962 8 D CB 0.767 41.673 40.800 0.177 0.000 1.127 8 D HN 0.343 nan 8.370 nan 0.000 0.471 9 F N 0.358 120.374 119.950 0.109 0.000 2.389 9 F HA 0.226 4.752 4.527 -0.001 0.000 0.275 9 F C 0.369 176.194 175.800 0.041 0.000 1.009 9 F CA 0.135 58.165 58.000 0.051 0.000 1.187 9 F CB -0.043 38.973 39.000 0.027 0.000 1.139 9 F HN 0.223 nan 8.300 nan 0.000 0.613 10 D N 1.588 122.044 120.400 0.093 0.000 2.450 10 D HA 0.059 4.699 4.640 -0.001 0.000 0.247 10 D C 0.614 176.937 176.300 0.039 0.000 1.162 10 D CA 0.880 54.863 54.000 -0.028 0.000 0.879 10 D CB 1.051 41.919 40.800 0.113 0.000 1.163 10 D HN 0.377 nan 8.370 nan 0.000 0.472 11 S N 0.762 116.496 115.700 0.057 0.000 3.476 11 S HA -0.177 4.293 4.470 -0.001 0.000 0.309 11 S C 1.169 176.005 174.600 0.394 0.000 1.222 11 S CA 1.402 59.771 58.200 0.281 0.000 0.922 11 S CB -0.822 62.494 63.200 0.193 0.000 1.023 11 S HN 0.660 nan 8.310 nan 0.000 0.591 12 T N -0.309 114.401 114.554 0.260 0.000 3.321 12 T HA 0.351 4.700 4.350 -0.001 0.000 0.251 12 T C 1.524 176.227 174.700 0.006 0.000 0.999 12 T CA 0.412 62.594 62.100 0.137 0.000 1.186 12 T CB 0.017 68.957 68.868 0.119 0.000 1.163 12 T HN 0.211 nan 8.240 nan 0.000 0.399 13 L N 1.833 122.997 121.223 -0.098 0.000 2.168 13 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 13 L C 0.654 177.408 176.870 -0.194 0.000 1.078 13 L CA 0.379 55.093 54.840 -0.212 0.000 0.780 13 L CB 0.152 42.025 42.059 -0.310 0.000 0.939 13 L HN 0.181 nan 8.230 nan 0.000 0.451 14 V N -2.737 116.884 119.914 -0.488 0.000 2.483 14 V HA 0.361 4.481 4.120 -0.001 0.000 0.295 14 V C -0.115 175.686 176.094 -0.488 0.000 1.035 14 V CA -0.866 61.081 62.300 -0.589 0.000 0.896 14 V CB 1.495 32.775 31.823 -0.905 0.000 0.986 14 V HN 0.146 nan 8.190 nan 0.000 0.447 15 N N 3.004 121.176 118.700 -0.879 0.000 3.303 15 N HA 0.598 5.338 4.740 -0.001 0.000 0.304 15 N C -0.302 174.965 175.510 -0.404 0.000 1.302 15 N CA 0.730 53.173 53.050 -1.010 0.000 1.213 15 N CB -0.255 37.377 38.487 -1.424 0.000 1.481 15 N HN 1.264 nan 8.380 nan 0.000 0.546 16 A N 0.452 123.125 122.820 -0.246 0.000 2.566 16 A HA 0.532 4.851 4.320 -0.001 0.000 0.290 16 A C -1.567 175.981 177.584 -0.061 0.000 1.071 16 A CA -0.780 51.179 52.037 -0.130 0.000 0.658 16 A CB 0.837 19.759 19.000 -0.130 0.000 1.285 16 A HN 0.306 nan 8.150 nan 0.000 0.427 17 E N 0.098 120.305 120.200 0.013 0.000 2.145 17 E HA 0.550 4.900 4.350 -0.001 0.000 0.262 17 E C 0.790 177.460 176.600 0.116 0.000 0.883 17 E CA 0.185 56.630 56.400 0.074 0.000 0.748 17 E CB 1.118 30.880 29.700 0.103 0.000 1.140 17 E HN 0.596 nan 8.360 nan 0.000 0.417 18 T N 4.096 118.747 114.554 0.161 0.000 2.624 18 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 18 T C 1.668 176.532 174.700 0.273 0.000 1.041 18 T CA 1.551 63.789 62.100 0.231 0.000 1.159 18 T CB -0.252 68.781 68.868 0.276 0.000 0.863 18 T HN 0.536 nan 8.240 nan 0.000 0.434 19 I N 1.340 122.086 120.570 0.294 0.000 2.361 19 I HA -0.123 4.046 4.170 -0.001 0.000 0.251 19 I C 2.177 178.439 176.117 0.241 0.000 1.133 19 I CA 1.398 62.892 61.300 0.324 0.000 1.413 19 I CB -0.372 37.799 38.000 0.284 0.000 1.073 19 I HN 0.301 nan 8.210 nan 0.000 0.424 20 E N -0.369 119.969 120.200 0.230 0.000 2.046 20 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 20 E C 2.208 178.917 176.600 0.181 0.000 0.982 20 E CA 1.376 57.947 56.400 0.284 0.000 0.800 20 E CB -0.222 29.655 29.700 0.295 0.000 0.756 20 E HN 0.403 nan 8.360 nan 0.000 0.449 21 S N 1.091 116.856 115.700 0.107 0.000 2.419 21 S HA -0.135 4.335 4.470 -0.001 0.000 0.235 21 S C 1.786 176.441 174.600 0.092 0.000 1.019 21 S CA 0.646 58.880 58.200 0.057 0.000 0.982 21 S CB -0.084 63.149 63.200 0.054 0.000 0.789 21 S HN 0.076 nan 8.310 nan 0.000 0.490 22 L N 1.438 122.739 121.223 0.130 0.000 2.095 22 L HA 0.178 4.518 4.340 -0.001 0.000 0.204 22 L C 2.523 179.482 176.870 0.149 0.000 1.080 22 L CA 1.461 56.366 54.840 0.107 0.000 0.759 22 L CB -1.487 40.626 42.059 0.091 0.000 0.914 22 L HN 0.262 nan 8.230 nan 0.000 0.439 23 A N 0.433 123.374 122.820 0.201 0.000 1.865 23 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 23 A C 2.255 180.012 177.584 0.288 0.000 1.191 23 A CA 1.923 54.120 52.037 0.265 0.000 0.623 23 A CB -0.570 18.623 19.000 0.322 0.000 0.826 23 A HN 0.546 nan 8.150 nan 0.000 0.444 24 R N -0.548 120.097 120.500 0.241 0.000 2.235 24 R HA 0.206 4.546 4.340 -0.001 0.000 0.213 24 R C 1.837 178.214 176.300 0.129 0.000 1.059 24 R CA 1.134 57.331 56.100 0.162 0.000 0.997 24 R CB -0.509 29.778 30.300 -0.021 0.000 0.884 24 R HN 0.350 nan 8.270 nan 0.000 0.462 25 A N 0.656 123.567 122.820 0.152 0.000 2.067 25 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 25 A C 1.505 179.256 177.584 0.280 0.000 1.156 25 A CA 0.358 52.489 52.037 0.157 0.000 0.683 25 A CB -0.799 18.275 19.000 0.122 0.000 0.808 25 A HN 0.656 nan 8.150 nan 0.000 0.455 26 W N -0.327 120.990 121.300 0.028 0.000 3.220 26 W HA 0.297 4.957 4.660 -0.001 0.000 0.328 26 W C 1.058 177.594 176.519 0.028 0.000 1.205 26 W CA 0.454 57.810 57.345 0.019 0.000 1.773 26 W CB 0.576 30.044 29.460 0.013 0.000 1.086 26 W HN 0.526 nan 8.180 nan 0.000 0.622 27 G N 1.578 110.460 108.800 0.138 0.000 2.160 27 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.244 27 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.244 27 G C 0.038 174.969 174.900 0.050 0.000 1.022 27 G CA 0.441 45.565 45.100 0.039 0.000 0.741 27 G HN 0.613 nan 8.290 nan 0.000 0.508 28 V N -3.265 116.731 119.914 0.138 0.000 3.070 28 V HA 0.571 4.690 4.120 -0.001 0.000 0.345 28 V C 1.662 177.832 176.094 0.128 0.000 1.403 28 V CA 0.519 62.885 62.300 0.109 0.000 1.155 28 V CB -0.656 31.245 31.823 0.130 0.000 1.140 28 V HN 0.421 nan 8.190 nan 0.000 0.505 29 F N 2.332 122.315 119.950 0.054 0.000 2.126 29 F HA -0.120 4.406 4.527 -0.001 0.000 0.299 29 F C 1.928 177.748 175.800 0.034 0.000 1.096 29 F CA 2.234 60.263 58.000 0.049 0.000 1.255 29 F CB -0.123 38.904 39.000 0.045 0.000 0.997 29 F HN 0.229 nan 8.300 nan 0.000 0.479 30 D N 0.223 120.524 120.400 -0.166 0.000 2.221 30 D HA -0.165 4.474 4.640 -0.001 0.000 0.204 30 D C 2.038 178.195 176.300 -0.239 0.000 0.982 30 D CA 1.411 55.256 54.000 -0.258 0.000 0.857 30 D CB -0.128 40.642 40.800 -0.050 0.000 0.934 30 D HN 0.579 nan 8.370 nan 0.000 0.475 31 E N -0.102 120.005 120.200 -0.156 0.000 2.075 31 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 31 E C 2.359 178.878 176.600 -0.135 0.000 0.969 31 E CA 0.161 56.495 56.400 -0.110 0.000 0.815 31 E CB 0.258 29.929 29.700 -0.048 0.000 0.776 31 E HN 0.004 nan 8.360 nan 0.000 0.457 32 V N 2.465 122.297 119.914 -0.136 0.000 2.332 32 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 32 V C 2.443 178.427 176.094 -0.183 0.000 1.055 32 V CA 1.862 64.098 62.300 -0.107 0.000 1.038 32 V CB -0.515 31.297 31.823 -0.020 0.000 0.651 32 V HN 0.251 nan 8.190 nan 0.000 0.450 33 K N 0.159 120.309 120.400 -0.415 0.000 2.113 33 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 33 K C 1.836 178.315 176.600 -0.201 0.000 1.047 33 K CA 2.178 58.208 56.287 -0.429 0.000 0.928 33 K CB -0.264 31.745 32.500 -0.819 0.000 0.716 33 K HN 0.562 nan 8.250 nan 0.000 0.446 34 T N 0.938 115.388 114.554 -0.172 0.000 3.081 34 T HA 0.150 4.499 4.350 -0.001 0.000 0.255 34 T C 0.895 175.558 174.700 -0.062 0.000 1.113 34 T CA 0.135 62.177 62.100 -0.096 0.000 1.082 34 T CB 0.025 68.843 68.868 -0.084 0.000 0.939 34 T HN 0.141 nan 8.240 nan 0.000 0.506 35 I N 3.100 123.631 120.570 -0.064 0.000 2.349 35 I HA 0.138 4.308 4.170 -0.001 0.000 0.302 35 I C 0.408 176.507 176.117 -0.031 0.000 1.180 35 I CA 0.193 61.468 61.300 -0.042 0.000 1.405 35 I CB -0.162 37.812 38.000 -0.043 0.000 1.474 35 I HN 0.008 nan 8.210 nan 0.000 0.632 36 T N 7.216 121.759 114.554 -0.017 0.000 3.135 36 T HA 0.411 4.761 4.350 -0.001 0.000 0.357 36 T C -0.347 174.358 174.700 0.009 0.000 1.112 36 T CA -0.530 61.569 62.100 -0.001 0.000 1.290 36 T CB -0.018 68.855 68.868 0.008 0.000 1.018 36 T HN 0.244 nan 8.240 nan 0.000 0.527 37 L N 3.485 124.715 121.223 0.011 0.000 2.436 37 L HA 0.624 4.964 4.340 -0.001 0.000 0.265 37 L C 0.552 177.446 176.870 0.040 0.000 1.168 37 L CA -0.577 54.277 54.840 0.023 0.000 0.815 37 L CB 0.783 42.857 42.059 0.025 0.000 1.109 37 L HN 0.498 nan 8.230 nan 0.000 0.462 44 T N 1.608 116.202 114.554 0.068 0.000 2.222 44 T HA -0.089 4.261 4.350 -0.001 0.000 0.214 44 T C -0.056 174.723 174.700 0.131 0.000 1.016 44 T CA 1.241 63.395 62.100 0.090 0.000 1.386 44 T CB 0.031 68.957 68.868 0.096 0.000 1.003 44 T HN 0.488 nan 8.240 nan 0.000 0.403 45 D N 1.955 122.433 120.400 0.130 0.000 2.468 45 D HA 0.202 4.841 4.640 -0.001 0.000 0.218 45 D C 0.559 176.969 176.300 0.184 0.000 1.155 45 D CA -0.852 53.248 54.000 0.166 0.000 0.924 45 D CB -0.094 40.781 40.800 0.126 0.000 1.029 45 D HN 0.476 nan 8.370 nan 0.000 0.515 46 F N 4.196 124.207 119.950 0.101 0.000 2.134 46 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 46 F C 2.023 177.861 175.800 0.064 0.000 1.097 46 F CA 1.561 59.603 58.000 0.071 0.000 1.264 46 F CB -0.093 38.945 39.000 0.063 0.000 1.001 46 F HN 0.562 nan 8.300 nan 0.000 0.479 47 H N 1.018 120.112 119.070 0.040 0.000 2.293 47 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 47 H C 2.029 177.264 175.328 -0.154 0.000 1.082 47 H CA 1.924 57.907 56.048 -0.109 0.000 1.308 47 H CB 0.049 29.836 29.762 0.042 0.000 1.375 47 H HN 0.174 nan 8.280 nan 0.000 0.495 48 K N 0.420 120.867 120.400 0.079 0.000 2.025 48 K HA -0.044 4.276 4.320 -0.001 0.000 0.207 48 K C 2.468 179.012 176.600 -0.094 0.000 1.049 48 K CA 0.895 57.197 56.287 0.024 0.000 0.933 48 K CB -0.356 32.193 32.500 0.081 0.000 0.714 48 K HN 0.186 nan 8.250 nan 0.000 0.438 49 S N 2.045 117.679 115.700 -0.110 0.000 2.359 49 S HA -0.186 4.284 4.470 -0.001 0.000 0.223 49 S C 1.986 176.464 174.600 -0.202 0.000 1.039 49 S CA 1.462 59.584 58.200 -0.131 0.000 1.042 49 S CB -0.433 62.698 63.200 -0.114 0.000 0.915 49 S HN 0.241 nan 8.310 nan 0.000 0.439 50 L N 2.691 123.687 121.223 -0.378 0.000 1.989 50 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 50 L C 2.091 178.820 176.870 -0.235 0.000 1.071 50 L CA 1.748 56.362 54.840 -0.377 0.000 0.749 50 L CB -0.693 40.961 42.059 -0.675 0.000 0.890 50 L HN 0.524 nan 8.230 nan 0.000 0.431 51 I N -3.245 117.152 120.570 -0.287 0.000 2.493 51 I HA -0.220 3.949 4.170 -0.001 0.000 0.254 51 I C 2.187 178.233 176.117 -0.118 0.000 1.160 51 I CA 1.375 62.552 61.300 -0.205 0.000 1.445 51 I CB -0.589 37.272 38.000 -0.232 0.000 1.086 51 I HN 0.272 nan 8.210 nan 0.000 0.433 52 L N 0.742 121.905 121.223 -0.100 0.000 2.072 52 L HA -0.039 4.301 4.340 -0.001 0.000 0.205 52 L C 2.936 179.778 176.870 -0.047 0.000 1.079 52 L CA 1.244 56.049 54.840 -0.058 0.000 0.752 52 L CB -0.461 41.571 42.059 -0.045 0.000 0.906 52 L HN 0.108 nan 8.230 nan 0.000 0.436 53 R N -0.685 119.784 120.500 -0.052 0.000 2.081 53 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 53 R C 2.221 178.507 176.300 -0.024 0.000 1.131 53 R CA 1.199 57.286 56.100 -0.022 0.000 0.960 53 R CB -0.533 29.764 30.300 -0.005 0.000 0.856 53 R HN 0.136 nan 8.270 nan 0.000 0.436 54 V N 1.149 121.030 119.914 -0.055 0.000 2.407 54 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 54 V C 2.416 178.451 176.094 -0.099 0.000 1.055 54 V CA 2.132 64.365 62.300 -0.110 0.000 1.049 54 V CB -0.576 31.159 31.823 -0.147 0.000 0.662 54 V HN 0.495 nan 8.190 nan 0.000 0.455 55 S N -0.245 115.415 115.700 -0.065 0.000 2.419 55 S HA -0.208 4.261 4.470 -0.001 0.000 0.233 55 S C 1.852 176.452 174.600 -0.000 0.000 1.016 55 S CA 0.959 59.135 58.200 -0.040 0.000 0.974 55 S CB -0.411 62.772 63.200 -0.028 0.000 0.786 55 S HN 0.484 nan 8.310 nan 0.000 0.492 56 K N 0.551 120.962 120.400 0.018 0.000 2.442 56 K HA 0.132 4.452 4.320 -0.001 0.000 0.198 56 K C 0.851 177.549 176.600 0.163 0.000 1.044 56 K CA 0.410 56.747 56.287 0.083 0.000 0.948 56 K CB -0.442 32.104 32.500 0.076 0.000 0.762 56 K HN 0.375 nan 8.250 nan 0.000 0.472 57 L N 0.636 121.875 121.223 0.027 0.000 2.628 57 L HA 0.132 4.471 4.340 -0.001 0.000 0.229 57 L C 0.656 177.408 176.870 -0.198 0.000 1.137 57 L CA 0.143 54.893 54.840 -0.150 0.000 0.909 57 L CB -0.450 41.444 42.059 -0.276 0.000 1.137 57 L HN -0.062 nan 8.230 nan 0.000 0.470 58 K N 1.706 122.103 120.400 -0.004 0.000 2.511 58 K HA 0.024 4.343 4.320 -0.001 0.000 0.280 58 K C -0.144 176.499 176.600 0.072 0.000 1.008 58 K CA 0.354 56.640 56.287 -0.000 0.000 1.050 58 K CB 0.117 32.642 32.500 0.042 0.000 0.889 58 K HN 0.259 nan 8.250 nan 0.000 0.484 62 L N 1.957 123.099 121.223 -0.135 0.000 2.046 62 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 62 L C 2.281 179.096 176.870 -0.092 0.000 1.077 62 L CA 2.227 56.995 54.840 -0.120 0.000 0.747 62 L CB -0.469 41.535 42.059 -0.092 0.000 0.896 62 L HN 0.628 nan 8.230 nan 0.000 0.432 63 K N -1.006 119.353 120.400 -0.068 0.000 2.103 63 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 63 K C 2.122 178.692 176.600 -0.050 0.000 1.048 63 K CA 1.833 58.090 56.287 -0.050 0.000 0.930 63 K CB -0.268 32.213 32.500 -0.032 0.000 0.716 63 K HN 0.328 nan 8.250 nan 0.000 0.444 64 L N 0.785 121.976 121.223 -0.054 0.000 1.988 64 L HA -0.073 4.267 4.340 -0.001 0.000 0.207 64 L C 2.225 179.059 176.870 -0.059 0.000 1.071 64 L CA 2.125 56.942 54.840 -0.040 0.000 0.744 64 L CB -0.865 41.181 42.059 -0.022 0.000 0.893 64 L HN 0.189 nan 8.230 nan 0.000 0.433 65 A N -0.433 122.321 122.820 -0.111 0.000 1.892 65 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 65 A C 2.482 180.029 177.584 -0.061 0.000 1.188 65 A CA 2.295 54.265 52.037 -0.111 0.000 0.631 65 A CB -0.777 18.115 19.000 -0.181 0.000 0.822 65 A HN 0.540 nan 8.150 nan 0.000 0.447 66 K N -0.286 120.075 120.400 -0.066 0.000 2.057 66 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 66 K C 2.059 178.621 176.600 -0.062 0.000 1.049 66 K CA 1.841 58.095 56.287 -0.055 0.000 0.931 66 K CB -0.148 32.316 32.500 -0.061 0.000 0.714 66 K HN 0.589 nan 8.250 nan 0.000 0.440 67 E N 0.190 120.357 120.200 -0.056 0.000 2.051 67 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 67 E C 1.771 178.351 176.600 -0.033 0.000 0.991 67 E CA 1.515 57.882 56.400 -0.055 0.000 0.799 67 E CB -0.042 29.637 29.700 -0.035 0.000 0.748 67 E HN 0.117 nan 8.360 nan 0.000 0.449 68 V N 0.233 120.143 119.914 -0.007 0.000 2.295 68 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 68 V C 2.544 178.676 176.094 0.063 0.000 1.049 68 V CA 1.725 64.041 62.300 0.026 0.000 1.024 68 V CB -0.502 31.341 31.823 0.035 0.000 0.648 68 V HN 0.562 nan 8.190 nan 0.000 0.447 69 C N 0.041 119.383 119.300 0.069 0.000 2.422 69 C HA -0.109 4.351 4.460 -0.001 0.000 0.279 69 C C 2.358 177.452 174.990 0.175 0.000 1.305 69 C CA 0.750 59.858 59.018 0.149 0.000 1.757 69 C CB -1.079 26.741 27.740 0.134 0.000 1.962 69 C HN 0.612 nan 8.230 nan 0.000 0.499 70 E N 0.154 120.333 120.200 -0.034 0.000 2.489 70 E HA 0.010 4.359 4.350 -0.001 0.000 0.193 70 E C 1.250 177.733 176.600 -0.196 0.000 1.057 70 E CA 0.186 56.377 56.400 -0.348 0.000 0.866 70 E CB 0.042 29.307 29.700 -0.726 0.000 0.916 70 E HN 0.503 nan 8.360 nan 0.000 0.500 71 S N 0.537 116.258 115.700 0.035 0.000 2.650 71 S HA 0.192 4.662 4.470 -0.001 0.000 0.240 71 S C 0.455 175.141 174.600 0.144 0.000 1.007 71 S CA -0.339 57.904 58.200 0.072 0.000 0.984 71 S CB 0.365 63.575 63.200 0.016 0.000 0.910 71 S HN 0.123 nan 8.310 nan 0.000 0.509 72 L N 3.759 125.133 121.223 0.251 0.000 2.485 72 L HA 0.232 4.572 4.340 -0.001 0.000 0.275 72 L C -2.057 174.854 176.870 0.068 0.000 1.207 72 L CA -1.395 53.513 54.840 0.114 0.000 0.855 72 L CB -0.188 41.895 42.059 0.039 0.000 1.114 72 L HN 0.008 nan 8.230 nan 0.000 0.485 73 P HA 0.257 nan 4.420 nan 0.000 0.281 73 P C -0.742 176.427 177.300 -0.218 0.000 1.252 73 P CA -0.370 62.670 63.100 -0.099 0.000 0.778 73 P CB 1.068 32.687 31.700 -0.136 0.000 0.895 74 L N 3.310 124.459 121.223 -0.123 0.000 2.439 74 L HA 0.329 4.669 4.340 -0.001 0.000 0.261 74 L C 1.003 177.778 176.870 -0.158 0.000 1.153 74 L CA -0.641 54.108 54.840 -0.152 0.000 0.808 74 L CB -0.007 42.052 42.059 -0.002 0.000 1.126 74 L HN 0.244 nan 8.230 nan 0.000 0.460 75 F N 0.243 120.149 119.950 -0.075 0.000 2.380 75 F HA 0.198 4.725 4.527 -0.001 0.000 0.325 75 F C 0.882 176.675 175.800 -0.012 0.000 1.136 75 F CA -0.372 57.625 58.000 -0.005 0.000 1.171 75 F CB 0.509 39.537 39.000 0.047 0.000 1.230 75 F HN 0.417 nan 8.300 nan 0.000 0.554 76 E N 0.286 120.641 120.200 0.258 0.000 2.383 76 E HA 0.334 4.684 4.350 -0.001 0.000 0.264 76 E C 0.844 177.500 176.600 0.093 0.000 1.050 76 E CA 0.687 57.167 56.400 0.133 0.000 0.896 76 E CB 0.492 30.263 29.700 0.118 0.000 0.982 76 E HN 0.862 nan 8.360 nan 0.000 0.424 77 G N 1.538 110.363 108.800 0.042 0.000 2.179 77 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.260 77 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.260 77 G C 1.024 175.901 174.900 -0.038 0.000 0.977 77 G CA 0.691 45.795 45.100 0.006 0.000 0.641 77 G HN 0.683 nan 8.290 nan 0.000 0.533 78 A N 0.178 122.973 122.820 -0.042 0.000 1.848 78 A HA 0.065 4.385 4.320 -0.001 0.000 0.217 78 A C 2.419 179.943 177.584 -0.102 0.000 1.220 78 A CA 2.714 54.684 52.037 -0.110 0.000 0.645 78 A CB -0.652 18.307 19.000 -0.068 0.000 0.842 78 A HN 1.359 nan 8.150 nan 0.000 0.451 79 L N -0.019 121.179 121.223 -0.041 0.000 2.013 79 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 79 L C 2.379 179.236 176.870 -0.022 0.000 1.073 79 L CA 2.814 57.643 54.840 -0.017 0.000 0.753 79 L CB -0.850 41.217 42.059 0.013 0.000 0.890 79 L HN 0.663 nan 8.230 nan 0.000 0.432 80 E N -0.757 119.431 120.200 -0.020 0.000 2.085 80 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 80 E C 2.331 178.917 176.600 -0.023 0.000 0.994 80 E CA 1.593 57.983 56.400 -0.016 0.000 0.801 80 E CB -0.251 29.443 29.700 -0.010 0.000 0.743 80 E HN 0.595 nan 8.360 nan 0.000 0.453 81 L N 0.276 121.475 121.223 -0.040 0.000 2.005 81 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 81 L C 2.436 179.297 176.870 -0.015 0.000 1.072 81 L CA 1.062 55.884 54.840 -0.031 0.000 0.744 81 L CB -0.212 41.822 42.059 -0.042 0.000 0.895 81 L HN 0.119 nan 8.230 nan 0.000 0.433 82 V N -0.675 119.212 119.914 -0.045 0.000 2.332 82 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 82 V C 2.622 178.725 176.094 0.016 0.000 1.055 82 V CA 2.044 64.338 62.300 -0.009 0.000 1.038 82 V CB -0.426 31.367 31.823 -0.051 0.000 0.651 82 V HN 0.418 nan 8.190 nan 0.000 0.450 83 S N -0.003 115.698 115.700 0.002 0.000 2.382 83 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 83 S C 2.196 176.801 174.600 0.009 0.000 1.027 83 S CA 1.346 59.547 58.200 0.002 0.000 0.991 83 S CB -0.445 62.747 63.200 -0.013 0.000 0.823 83 S HN 0.656 nan 8.310 nan 0.000 0.469 84 A N 1.081 123.901 122.820 -0.000 0.000 1.933 84 A HA 0.021 4.341 4.320 -0.001 0.000 0.218 84 A C 2.082 179.669 177.584 0.005 0.000 1.175 84 A CA 1.042 53.079 52.037 -0.000 0.000 0.628 84 A CB -0.569 18.422 19.000 -0.015 0.000 0.814 84 A HN 0.451 nan 8.150 nan 0.000 0.444 85 L N -0.749 120.461 121.223 -0.022 0.000 2.072 85 L HA -0.152 4.188 4.340 -0.001 0.000 0.205 85 L C 2.519 179.471 176.870 0.137 0.000 1.079 85 L CA 1.532 56.328 54.840 -0.072 0.000 0.752 85 L CB -0.312 41.644 42.059 -0.172 0.000 0.906 85 L HN 0.324 nan 8.230 nan 0.000 0.436 86 K N 0.065 120.529 120.400 0.107 0.000 2.148 86 K HA -0.159 4.161 4.320 -0.001 0.000 0.204 86 K C 1.691 178.352 176.600 0.102 0.000 1.050 86 K CA 1.169 57.528 56.287 0.120 0.000 0.942 86 K CB -0.121 32.424 32.500 0.075 0.000 0.724 86 K HN 0.372 nan 8.250 nan 0.000 0.446 87 E N 0.827 121.074 120.200 0.077 0.000 2.516 87 E HA -0.087 4.263 4.350 -0.001 0.000 0.199 87 E C 0.510 177.158 176.600 0.080 0.000 1.069 87 E CA 0.624 57.059 56.400 0.058 0.000 0.876 87 E CB 0.146 29.867 29.700 0.035 0.000 0.843 87 E HN 0.193 nan 8.360 nan 0.000 0.530 88 K N 0.635 121.122 120.400 0.146 0.000 2.618 88 K HA 0.144 4.464 4.320 -0.001 0.000 0.207 88 K C -0.336 176.340 176.600 0.126 0.000 1.058 88 K CA -0.151 56.237 56.287 0.168 0.000 1.086 88 K CB 0.128 32.787 32.500 0.266 0.000 0.827 88 K HN 0.058 nan 8.250 nan 0.000 0.481 89 N N 0.863 119.615 118.700 0.086 0.000 2.758 89 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 89 N C -1.381 174.101 175.510 -0.047 0.000 1.076 89 N CA 0.228 53.283 53.050 0.008 0.000 0.696 89 N CB -0.519 37.938 38.487 -0.051 0.000 0.979 89 N HN 0.236 nan 8.380 nan 0.000 0.550 90 Y N 0.444 120.755 120.300 0.018 0.000 2.342 90 Y HA 0.388 4.938 4.550 -0.001 0.000 0.334 90 Y C 0.520 176.440 175.900 0.033 0.000 1.067 90 Y CA -0.453 57.659 58.100 0.020 0.000 1.128 90 Y CB 1.207 39.680 38.460 0.022 0.000 1.200 90 Y HN -0.069 nan 8.280 nan 0.000 0.464 91 K N 2.160 122.670 120.400 0.185 0.000 2.248 91 K HA 0.462 4.782 4.320 -0.001 0.000 0.281 91 K C -1.440 175.266 176.600 0.176 0.000 1.054 91 K CA -0.272 56.099 56.287 0.141 0.000 0.903 91 K CB 0.701 33.261 32.500 0.099 0.000 1.077 91 K HN 0.405 nan 8.250 nan 0.000 0.474 92 V N 5.096 125.109 119.914 0.165 0.000 2.347 92 V HA 0.450 4.570 4.120 -0.001 0.000 0.280 92 V C -0.337 175.858 176.094 0.169 0.000 1.021 92 V CA -0.857 61.553 62.300 0.182 0.000 0.847 92 V CB 1.385 33.328 31.823 0.201 0.000 0.990 92 V HN 0.438 nan 8.190 nan 0.000 0.444 93 V N 3.696 123.709 119.914 0.164 0.000 3.001 93 V HA 0.556 4.675 4.120 -0.001 0.000 0.314 93 V C -0.464 175.739 176.094 0.181 0.000 1.099 93 V CA -0.627 61.774 62.300 0.168 0.000 0.989 93 V CB 2.352 34.289 31.823 0.191 0.000 1.040 93 V HN 0.966 nan 8.190 nan 0.000 0.434 94 C N 4.022 123.466 119.300 0.240 0.000 2.441 94 C HA 0.776 5.236 4.460 -0.001 0.000 0.318 94 C C -1.249 174.049 174.990 0.513 0.000 1.222 94 C CA -0.541 58.651 59.018 0.290 0.000 1.474 94 C CB 0.193 28.079 27.740 0.244 0.000 2.125 94 C HN 0.619 nan 8.230 nan 0.000 0.479 95 F N 3.722 123.793 119.950 0.202 0.000 2.458 95 F HA 0.699 5.226 4.527 -0.001 0.000 0.336 95 F C 0.485 176.367 175.800 0.136 0.000 1.114 95 F CA -0.635 57.467 58.000 0.170 0.000 0.987 95 F CB 1.897 40.979 39.000 0.136 0.000 1.130 95 F HN 0.630 nan 8.300 nan 0.000 0.458 96 S N 0.839 116.686 115.700 0.245 0.000 2.614 96 S HA 0.522 4.992 4.470 -0.001 0.000 0.275 96 S C 0.581 175.207 174.600 0.044 0.000 1.161 96 S CA -0.131 58.147 58.200 0.131 0.000 0.969 96 S CB 1.316 64.522 63.200 0.010 0.000 1.059 96 S HN 0.848 nan 8.310 nan 0.000 0.482 97 G N 3.035 111.873 108.800 0.064 0.000 2.776 97 G HA2 0.291 4.251 3.960 -0.001 0.000 0.209 97 G HA3 0.291 4.251 3.960 -0.001 0.000 0.209 97 G C 0.753 175.603 174.900 -0.083 0.000 1.145 97 G CA 0.402 45.595 45.100 0.154 0.000 0.791 97 G HN 0.907 nan 8.290 nan 0.000 0.530 98 G N -0.151 108.471 108.800 -0.297 0.000 2.735 98 G HA2 0.496 4.456 3.960 -0.001 0.000 0.192 98 G HA3 0.496 4.456 3.960 -0.001 0.000 0.192 98 G C -0.629 173.586 174.900 -1.143 0.000 1.547 98 G CA -0.709 43.826 45.100 -0.942 0.000 1.080 98 G HN 0.084 nan 8.290 nan 0.000 0.569 99 F N -0.854 119.085 119.950 -0.018 0.000 2.577 99 F HA 0.344 4.871 4.527 -0.001 0.000 0.318 99 F C 0.591 176.340 175.800 -0.086 0.000 1.065 99 F CA -1.221 56.757 58.000 -0.038 0.000 0.929 99 F CB 1.826 40.811 39.000 -0.026 0.000 1.237 99 F HN 0.479 nan 8.300 nan 0.000 0.468 100 D N 0.025 120.490 120.400 0.109 0.000 2.348 100 D HA -0.092 4.547 4.640 -0.001 0.000 0.216 100 D C 1.554 177.874 176.300 0.033 0.000 0.970 100 D CA 0.920 54.933 54.000 0.021 0.000 0.889 100 D CB -0.185 40.630 40.800 0.026 0.000 0.912 100 D HN 0.534 nan 8.370 nan 0.000 0.524 101 L N 0.033 121.304 121.223 0.080 0.000 2.083 101 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 101 L C 2.503 179.423 176.870 0.083 0.000 1.083 101 L CA 1.367 56.242 54.840 0.059 0.000 0.752 101 L CB -0.409 41.681 42.059 0.050 0.000 0.899 101 L HN 0.198 nan 8.230 nan 0.000 0.433 102 A N 0.122 123.002 122.820 0.101 0.000 1.835 102 A HA -0.173 4.147 4.320 -0.001 0.000 0.213 102 A C 2.408 180.034 177.584 0.070 0.000 1.210 102 A CA 1.845 53.975 52.037 0.155 0.000 0.605 102 A CB -1.054 18.007 19.000 0.103 0.000 0.860 102 A HN 0.461 nan 8.150 nan 0.000 0.447 103 T N -1.504 112.886 114.554 -0.273 0.000 2.803 103 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 103 T C 1.599 176.266 174.700 -0.055 0.000 1.052 103 T CA 1.680 63.603 62.100 -0.294 0.000 1.136 103 T CB -0.613 68.046 68.868 -0.348 0.000 0.864 103 T HN 0.347 nan 8.240 nan 0.000 0.467 104 N N 0.975 119.660 118.700 -0.025 0.000 2.188 104 N HA -0.078 4.662 4.740 -0.001 0.000 0.184 104 N C 1.710 177.212 175.510 -0.013 0.000 1.018 104 N CA 1.554 54.590 53.050 -0.022 0.000 0.858 104 N CB -0.699 37.781 38.487 -0.013 0.000 0.989 104 N HN 0.705 nan 8.380 nan 0.000 0.426 105 H N -0.317 118.705 119.070 -0.080 0.000 2.293 105 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 105 H C 1.433 176.604 175.328 -0.262 0.000 1.082 105 H CA 1.773 57.705 56.048 -0.192 0.000 1.308 105 H CB -0.366 29.235 29.762 -0.268 0.000 1.375 105 H HN 0.219 nan 8.280 nan 0.000 0.495 106 Y N 0.249 120.531 120.300 -0.030 0.000 2.421 106 Y HA -0.068 4.481 4.550 -0.001 0.000 0.292 106 Y C 2.878 178.717 175.900 -0.100 0.000 1.136 106 Y CA 1.188 59.258 58.100 -0.049 0.000 1.255 106 Y CB -0.166 38.426 38.460 0.221 0.000 0.991 106 Y HN 0.189 nan 8.280 nan 0.000 0.552 107 R N 0.621 121.127 120.500 0.011 0.000 2.075 107 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 107 R C 1.244 177.458 176.300 -0.143 0.000 1.126 107 R CA 2.000 58.077 56.100 -0.039 0.000 0.963 107 R CB -0.204 30.064 30.300 -0.053 0.000 0.858 107 R HN 0.272 nan 8.270 nan 0.000 0.435 108 D N 0.742 121.010 120.400 -0.220 0.000 2.123 108 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 108 D C 1.907 177.908 176.300 -0.499 0.000 0.976 108 D CA 0.716 54.525 54.000 -0.318 0.000 0.831 108 D CB -0.191 40.448 40.800 -0.268 0.000 0.974 108 D HN 0.166 nan 8.370 nan 0.000 0.469 109 L N 0.431 121.378 121.223 -0.460 0.000 2.083 109 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 109 L C 2.006 178.720 176.870 -0.260 0.000 1.083 109 L CA 1.317 55.912 54.840 -0.408 0.000 0.752 109 L CB -0.163 41.615 42.059 -0.468 0.000 0.899 109 L HN -0.003 nan 8.230 nan 0.000 0.433 110 L N -2.188 118.938 121.223 -0.161 0.000 2.607 110 L HA 0.115 4.455 4.340 -0.001 0.000 0.228 110 L C 0.076 176.999 176.870 0.089 0.000 1.123 110 L CA -0.158 54.683 54.840 0.001 0.000 0.890 110 L CB -0.382 41.680 42.059 0.005 0.000 1.103 110 L HN 0.328 nan 8.230 nan 0.000 0.468 111 H N -1.224 117.826 119.070 -0.033 0.000 2.826 111 H HA -0.135 4.421 4.556 -0.001 0.000 0.306 111 H C -0.235 175.094 175.328 0.000 0.000 1.235 111 H CA -0.140 55.897 56.048 -0.019 0.000 1.150 111 H CB -1.759 27.994 29.762 -0.014 0.000 1.409 111 H HN 0.022 nan 8.280 nan 0.000 0.420 112 L N 1.076 122.328 121.223 0.049 0.000 2.439 112 L HA 0.047 4.387 4.340 -0.001 0.000 0.269 112 L C 1.679 178.582 176.870 0.054 0.000 1.179 112 L CA 0.335 55.213 54.840 0.063 0.000 0.828 112 L CB 0.571 42.660 42.059 0.051 0.000 1.106 112 L HN 0.337 nan 8.230 nan 0.000 0.467 113 D N 1.654 122.099 120.400 0.075 0.000 2.219 113 D HA 0.084 4.724 4.640 -0.001 0.000 0.205 113 D C 0.281 176.599 176.300 0.029 0.000 0.970 113 D CA 1.116 55.155 54.000 0.064 0.000 0.851 113 D CB 0.584 41.437 40.800 0.089 0.000 0.943 113 D HN 0.561 nan 8.370 nan 0.000 0.488 114 A N -0.456 122.373 122.820 0.015 0.000 2.586 114 A HA 0.655 4.975 4.320 -0.001 0.000 0.291 114 A C -1.784 175.720 177.584 -0.133 0.000 1.062 114 A CA -0.176 51.796 52.037 -0.109 0.000 0.666 114 A CB 1.374 20.309 19.000 -0.107 0.000 1.281 114 A HN 0.062 nan 8.150 nan 0.000 0.421 115 A N 0.025 122.619 122.820 -0.377 0.000 2.486 115 A HA 0.854 5.173 4.320 -0.001 0.000 0.300 115 A C -1.760 175.478 177.584 -0.577 0.000 1.048 115 A CA -0.366 51.525 52.037 -0.243 0.000 0.696 115 A CB 0.841 19.757 19.000 -0.139 0.000 1.278 115 A HN 1.230 nan 8.150 nan 0.000 0.405 116 F N 1.692 121.671 119.950 0.048 0.000 2.539 116 F HA 0.618 5.145 4.527 -0.000 0.000 0.328 116 F C 0.718 176.503 175.800 -0.024 0.000 1.148 116 F CA 0.101 58.042 58.000 -0.099 0.000 0.940 116 F CB 2.415 41.202 39.000 -0.355 0.000 1.194 116 F HN 0.799 nan 8.300 nan 0.000 0.438 117 S N 1.814 117.625 115.700 0.186 0.000 3.121 117 S HA 0.629 5.099 4.470 -0.001 0.000 0.324 117 S C -1.115 173.585 174.600 0.168 0.000 1.192 117 S CA -1.077 57.191 58.200 0.112 0.000 0.937 117 S CB 1.749 64.934 63.200 -0.024 0.000 1.336 117 S HN 0.343 nan 8.310 nan 0.000 0.664 118 N N 0.274 119.042 118.700 0.115 0.000 2.525 118 N HA 0.630 5.370 4.740 -0.001 0.000 0.288 118 N C -1.241 174.392 175.510 0.206 0.000 1.242 118 N CA -0.332 52.811 53.050 0.155 0.000 0.905 118 N CB 1.451 40.040 38.487 0.170 0.000 1.258 118 N HN 0.672 nan 8.380 nan 0.000 0.551 119 T N 0.876 115.515 114.554 0.143 0.000 2.829 119 T HA 0.447 4.796 4.350 -0.001 0.000 0.280 119 T C 0.117 174.826 174.700 0.015 0.000 0.999 119 T CA -0.548 61.603 62.100 0.085 0.000 0.983 119 T CB 0.855 69.738 68.868 0.025 0.000 0.968 119 T HN 0.155 nan 8.240 nan 0.000 0.446 120 L N 3.941 125.120 121.223 -0.074 0.000 2.268 120 L HA 0.429 4.769 4.340 -0.001 0.000 0.289 120 L C 0.268 177.054 176.870 -0.141 0.000 1.064 120 L CA -0.638 54.072 54.840 -0.216 0.000 0.824 120 L CB 0.155 41.987 42.059 -0.378 0.000 1.202 120 L HN 0.537 nan 8.230 nan 0.000 0.433 121 I N 3.827 124.327 120.570 -0.117 0.000 2.668 121 I HA 0.001 4.170 4.170 -0.001 0.000 0.285 121 I C 0.089 176.147 176.117 -0.098 0.000 1.168 121 I CA 0.163 61.411 61.300 -0.087 0.000 1.424 121 I CB 0.543 38.502 38.000 -0.069 0.000 1.377 121 I HN 0.250 nan 8.210 nan 0.000 0.560 122 V N 6.455 126.321 119.914 -0.079 0.000 2.513 122 V HA 0.388 4.508 4.120 -0.001 0.000 0.299 122 V C -0.126 175.932 176.094 -0.059 0.000 1.035 122 V CA -0.542 61.710 62.300 -0.080 0.000 0.889 122 V CB 1.776 33.554 31.823 -0.076 0.000 0.988 122 V HN 0.730 nan 8.190 nan 0.000 0.440 123 E N 3.533 123.699 120.200 -0.058 0.000 2.260 123 E HA 0.363 4.713 4.350 -0.001 0.000 0.266 123 E C -0.613 175.965 176.600 -0.037 0.000 0.887 123 E CA -0.584 55.791 56.400 -0.041 0.000 0.777 123 E CB 0.789 30.467 29.700 -0.036 0.000 1.205 123 E HN 0.708 nan 8.360 nan 0.000 0.414 124 N N 4.899 123.582 118.700 -0.029 0.000 2.714 124 N HA -0.199 4.541 4.740 -0.001 0.000 0.253 124 N C -0.935 174.558 175.510 -0.028 0.000 1.024 124 N CA 1.499 54.535 53.050 -0.023 0.000 0.726 124 N CB -0.797 37.681 38.487 -0.016 0.000 0.908 124 N HN 0.873 nan 8.380 nan 0.000 0.542 125 D N -3.527 116.852 120.400 -0.036 0.000 3.076 125 D HA -0.207 4.433 4.640 -0.001 0.000 0.218 125 D C 0.145 176.409 176.300 -0.060 0.000 1.156 125 D CA 1.666 55.641 54.000 -0.042 0.000 0.921 125 D CB -1.234 39.548 40.800 -0.029 0.000 1.113 125 D HN 0.780 nan 8.370 nan 0.000 0.418 126 A N -0.445 122.332 122.820 -0.073 0.000 2.572 126 A HA 0.617 4.936 4.320 -0.001 0.000 0.295 126 A C -0.595 176.911 177.584 -0.131 0.000 1.072 126 A CA -0.696 51.275 52.037 -0.109 0.000 0.691 126 A CB 1.263 20.213 19.000 -0.082 0.000 1.291 126 A HN 0.002 nan 8.150 nan 0.000 0.404 127 L N 2.080 123.184 121.223 -0.197 0.000 2.453 127 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 127 L C 1.467 178.245 176.870 -0.153 0.000 1.182 127 L CA 0.471 55.189 54.840 -0.204 0.000 0.858 127 L CB 0.098 41.978 42.059 -0.298 0.000 1.120 127 L HN 0.846 nan 8.230 nan 0.000 0.474 128 N N 1.416 120.044 118.700 -0.120 0.000 2.268 128 N HA 0.088 4.827 4.740 -0.001 0.000 0.204 128 N C 0.996 176.459 175.510 -0.078 0.000 1.124 128 N CA 0.577 53.578 53.050 -0.081 0.000 0.838 128 N CB 0.526 38.977 38.487 -0.061 0.000 0.994 128 N HN 0.762 nan 8.380 nan 0.000 0.489 129 G N -0.281 108.451 108.800 -0.113 0.000 2.179 129 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.260 129 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.260 129 G C -0.458 174.380 174.900 -0.102 0.000 0.977 129 G CA 0.472 45.511 45.100 -0.102 0.000 0.641 129 G HN 0.299 nan 8.290 nan 0.000 0.533 130 L N -0.212 120.951 121.223 -0.101 0.000 2.352 130 L HA 0.933 5.273 4.340 -0.001 0.000 0.269 130 L C 0.409 177.215 176.870 -0.107 0.000 1.034 130 L CA -1.085 53.703 54.840 -0.088 0.000 0.806 130 L CB 1.766 43.789 42.059 -0.061 0.000 1.244 130 L HN 0.416 nan 8.230 nan 0.000 0.447 131 V N 0.463 120.324 119.914 -0.089 0.000 2.969 131 V HA 0.788 4.908 4.120 -0.001 0.000 0.304 131 V C -0.902 175.160 176.094 -0.053 0.000 1.192 131 V CA 0.048 62.305 62.300 -0.071 0.000 0.962 131 V CB 2.393 34.179 31.823 -0.062 0.000 1.045 131 V HN 0.918 nan 8.190 nan 0.000 0.428 132 T N 3.133 117.672 114.554 -0.025 0.000 2.762 132 T HA 0.954 5.304 4.350 -0.001 0.000 0.301 132 T C -0.299 174.392 174.700 -0.015 0.000 1.299 132 T CA 0.521 62.605 62.100 -0.027 0.000 1.005 132 T CB 1.465 70.320 68.868 -0.021 0.000 1.377 132 T HN 2.335 nan 8.240 nan 0.000 0.504 133 G N 0.653 109.429 108.800 -0.041 0.000 2.339 133 G HA2 0.232 4.191 3.960 -0.001 0.000 0.275 133 G HA3 0.232 4.191 3.960 -0.001 0.000 0.275 133 G C -1.226 173.623 174.900 -0.086 0.000 1.323 133 G CA -0.743 44.310 45.100 -0.079 0.000 0.927 133 G HN 0.921 nan 8.290 nan 0.000 0.486 138 S N -1.080 114.774 115.700 0.257 0.000 2.507 138 S HA -0.071 4.398 4.470 -0.001 0.000 0.235 138 S C 0.687 175.085 174.600 -0.336 0.000 0.988 138 S CA 1.217 59.294 58.200 -0.204 0.000 0.944 138 S CB -0.510 62.627 63.200 -0.105 0.000 0.762 138 S HN 0.687 nan 8.310 nan 0.000 0.526 139 H N 0.492 119.592 119.070 0.051 0.000 2.542 139 H HA 0.401 4.957 4.556 -0.000 0.000 0.283 139 H C 1.228 176.586 175.328 0.049 0.000 1.059 139 H CA 0.170 56.239 56.048 0.036 0.000 1.162 139 H CB 0.363 30.150 29.762 0.041 0.000 1.539 139 H HN 0.398 nan 8.280 nan 0.000 0.543 140 S N 0.712 116.473 115.700 0.102 0.000 2.400 140 S HA -0.121 4.349 4.470 -0.001 0.000 0.232 140 S C 2.033 176.620 174.600 -0.022 0.000 1.025 140 S CA 1.178 59.420 58.200 0.070 0.000 0.993 140 S CB 0.180 63.420 63.200 0.066 0.000 0.808 140 S HN 0.481 nan 8.310 nan 0.000 0.478 141 K N 0.534 120.938 120.400 0.007 0.000 2.062 141 K HA 0.020 4.339 4.320 -0.001 0.000 0.205 141 K C 2.452 179.206 176.600 0.257 0.000 1.051 141 K CA 0.993 57.359 56.287 0.132 0.000 0.941 141 K CB -0.527 32.141 32.500 0.278 0.000 0.719 141 K HN 0.378 nan 8.250 nan 0.000 0.440 142 G N 1.698 110.636 108.800 0.231 0.000 2.440 142 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 142 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 142 G C 0.478 175.497 174.900 0.199 0.000 1.154 142 G CA 0.604 45.907 45.100 0.338 0.000 0.767 142 G HN 0.298 nan 8.290 nan 0.000 0.552 146 L N 0.484 121.674 121.223 -0.055 0.000 2.046 146 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 146 L C 2.564 179.392 176.870 -0.070 0.000 1.077 146 L CA 2.042 56.801 54.840 -0.136 0.000 0.747 146 L CB -1.507 40.411 42.059 -0.234 0.000 0.896 146 L HN 0.189 nan 8.230 nan 0.000 0.432 147 V N -0.506 119.369 119.914 -0.066 0.000 2.255 147 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 147 V C 2.571 178.641 176.094 -0.041 0.000 1.051 147 V CA 1.368 63.628 62.300 -0.068 0.000 1.018 147 V CB -0.513 31.239 31.823 -0.118 0.000 0.641 147 V HN 0.249 nan 8.190 nan 0.000 0.445 148 L N -0.371 120.842 121.223 -0.017 0.000 2.042 148 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 148 L C 2.564 179.451 176.870 0.029 0.000 1.076 148 L CA 1.814 56.671 54.840 0.029 0.000 0.749 148 L CB -1.069 41.053 42.059 0.106 0.000 0.893 148 L HN 0.408 nan 8.230 nan 0.000 0.432 149 Q N -1.343 118.468 119.800 0.019 0.000 2.124 149 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 149 Q C 2.297 178.295 176.000 -0.003 0.000 0.977 149 Q CA 1.467 57.275 55.803 0.008 0.000 0.850 149 Q CB -0.179 28.559 28.738 0.001 0.000 0.901 149 Q HN 0.239 nan 8.270 nan 0.000 0.429 150 R N 0.848 121.341 120.500 -0.013 0.000 2.115 150 R HA -0.091 4.248 4.340 -0.001 0.000 0.226 150 R C 1.842 178.140 176.300 -0.004 0.000 1.100 150 R CA 0.811 56.903 56.100 -0.014 0.000 0.980 150 R CB -0.527 29.759 30.300 -0.023 0.000 0.875 150 R HN 0.258 nan 8.270 nan 0.000 0.445 151 L N -0.059 121.165 121.223 0.001 0.000 2.044 151 L HA 0.100 4.440 4.340 -0.001 0.000 0.205 151 L C 1.674 178.556 176.870 0.020 0.000 1.075 151 L CA 1.786 56.633 54.840 0.013 0.000 0.747 151 L CB -0.349 41.722 42.059 0.020 0.000 0.903 151 L HN 0.275 nan 8.230 nan 0.000 0.435 152 L N -0.438 120.799 121.223 0.024 0.000 2.509 152 L HA 0.105 4.444 4.340 -0.001 0.000 0.222 152 L C 0.538 177.414 176.870 0.009 0.000 1.123 152 L CA 0.440 55.294 54.840 0.024 0.000 0.856 152 L CB -0.467 41.613 42.059 0.035 0.000 0.985 152 L HN 0.509 nan 8.230 nan 0.000 0.456 153 N N 1.100 119.802 118.700 0.004 0.000 2.726 153 N HA -0.205 4.534 4.740 -0.001 0.000 0.253 153 N C -0.905 174.599 175.510 -0.010 0.000 1.059 153 N CA 0.382 53.429 53.050 -0.004 0.000 0.701 153 N CB -1.073 37.411 38.487 -0.005 0.000 0.899 153 N HN 0.322 nan 8.380 nan 0.000 0.548 154 I N 0.580 121.144 120.570 -0.009 0.000 2.498 154 I HA 0.320 4.490 4.170 -0.001 0.000 0.290 154 I C 0.779 176.889 176.117 -0.013 0.000 1.032 154 I CA -0.883 60.407 61.300 -0.017 0.000 1.073 154 I CB 1.874 39.866 38.000 -0.014 0.000 1.251 154 I HN 0.379 nan 8.210 nan 0.000 0.426 155 S N 4.741 120.428 115.700 -0.022 0.000 2.634 155 S HA 0.231 4.700 4.470 -0.001 0.000 0.261 155 S C 1.031 175.629 174.600 -0.004 0.000 1.271 155 S CA -0.506 57.684 58.200 -0.017 0.000 0.985 155 S CB 1.489 64.670 63.200 -0.033 0.000 0.968 155 S HN 0.775 nan 8.310 nan 0.000 0.568 156 K N 0.166 120.571 120.400 0.009 0.000 2.057 156 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 156 K C 1.923 178.534 176.600 0.019 0.000 1.049 156 K CA 1.818 58.127 56.287 0.038 0.000 0.931 156 K CB -0.953 31.579 32.500 0.052 0.000 0.714 156 K HN 0.740 nan 8.250 nan 0.000 0.440 157 T N 1.425 115.944 114.554 -0.058 0.000 2.803 157 T HA -0.080 4.270 4.350 -0.001 0.000 0.269 157 T C 0.972 175.633 174.700 -0.064 0.000 1.052 157 T CA 1.275 63.270 62.100 -0.174 0.000 1.136 157 T CB -0.145 68.591 68.868 -0.221 0.000 0.864 157 T HN 0.296 nan 8.240 nan 0.000 0.467 158 N N 1.359 120.040 118.700 -0.032 0.000 2.320 158 N HA 0.115 4.854 4.740 -0.001 0.000 0.237 158 N C -0.532 174.981 175.510 0.005 0.000 1.129 158 N CA 0.154 53.185 53.050 -0.030 0.000 0.854 158 N CB 0.775 39.216 38.487 -0.077 0.000 1.083 158 N HN 0.269 nan 8.380 nan 0.000 0.504 159 T N 1.042 115.630 114.554 0.057 0.000 2.807 159 T HA 0.477 4.827 4.350 -0.001 0.000 0.279 159 T C -0.348 174.392 174.700 0.066 0.000 0.993 159 T CA -0.461 61.677 62.100 0.063 0.000 0.970 159 T CB 2.216 71.111 68.868 0.044 0.000 0.950 159 T HN 0.047 nan 8.240 nan 0.000 0.441 160 L N 3.611 124.862 121.223 0.046 0.000 2.365 160 L HA 0.897 5.237 4.340 -0.001 0.000 0.273 160 L C -1.422 175.340 176.870 -0.181 0.000 1.000 160 L CA -0.702 54.104 54.840 -0.058 0.000 0.819 160 L CB 1.417 43.445 42.059 -0.052 0.000 1.284 160 L HN 0.415 nan 8.230 nan 0.000 0.418 161 V N 4.777 124.556 119.914 -0.225 0.000 2.789 161 V HA 0.601 4.721 4.120 -0.001 0.000 0.311 161 V C -0.931 175.041 176.094 -0.202 0.000 1.073 161 V CA -0.480 61.685 62.300 -0.224 0.000 0.921 161 V CB 2.457 34.217 31.823 -0.105 0.000 1.009 161 V HN 0.516 nan 8.190 nan 0.000 0.426 162 V N 3.489 123.282 119.914 -0.201 0.000 2.569 162 V HA 0.953 5.073 4.120 -0.001 0.000 0.301 162 V C 0.261 176.410 176.094 0.091 0.000 1.044 162 V CA 0.025 62.284 62.300 -0.070 0.000 0.874 162 V CB 1.412 33.083 31.823 -0.253 0.000 1.002 162 V HN 1.058 nan 8.190 nan 0.000 0.424 163 G N 2.414 111.337 108.800 0.205 0.000 2.687 163 G HA2 0.644 4.604 3.960 -0.001 0.000 0.291 163 G HA3 0.644 4.604 3.960 -0.001 0.000 0.291 163 G C -0.460 174.525 174.900 0.141 0.000 1.420 163 G CA 0.240 45.432 45.100 0.154 0.000 0.796 163 G HN 0.590 nan 8.290 nan 0.000 0.485 164 D N -1.548 118.902 120.400 0.083 0.000 2.480 164 D HA 0.214 4.854 4.640 -0.001 0.000 0.243 164 D C 0.895 177.187 176.300 -0.013 0.000 1.120 164 D CA 0.563 54.599 54.000 0.060 0.000 0.835 164 D CB 1.050 41.916 40.800 0.109 0.000 1.204 164 D HN 0.728 nan 8.370 nan 0.000 0.513 165 G N 0.058 108.833 108.800 -0.042 0.000 2.735 165 G HA2 0.502 4.462 3.960 -0.001 0.000 0.301 165 G HA3 0.502 4.462 3.960 -0.001 0.000 0.301 165 G C 0.824 175.638 174.900 -0.143 0.000 1.279 165 G CA -0.140 44.921 45.100 -0.066 0.000 1.019 165 G HN 0.082 nan 8.290 nan 0.000 0.497 166 A N -0.004 122.745 122.820 -0.119 0.000 1.948 166 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 166 A C 2.007 179.474 177.584 -0.196 0.000 1.177 166 A CA 2.167 54.111 52.037 -0.155 0.000 0.636 166 A CB -0.989 17.956 19.000 -0.090 0.000 0.815 166 A HN 0.818 nan 8.150 nan 0.000 0.449 167 N N 0.168 118.769 118.700 -0.164 0.000 2.348 167 N HA -0.140 4.599 4.740 -0.001 0.000 0.185 167 N C 0.522 175.910 175.510 -0.204 0.000 1.019 167 N CA 1.257 54.177 53.050 -0.216 0.000 0.880 167 N CB -0.280 38.073 38.487 -0.224 0.000 0.965 167 N HN 0.414 nan 8.380 nan 0.000 0.437 168 D N 0.424 120.705 120.400 -0.198 0.000 2.355 168 D HA 0.032 4.672 4.640 -0.001 0.000 0.218 168 D C 1.750 177.898 176.300 -0.252 0.000 1.004 168 D CA 0.145 54.042 54.000 -0.172 0.000 0.880 168 D CB 0.084 40.787 40.800 -0.162 0.000 0.911 168 D HN 0.364 nan 8.370 nan 0.000 0.528 169 L N 1.129 122.146 121.223 -0.343 0.000 2.042 169 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 169 L C 1.745 178.551 176.870 -0.107 0.000 1.076 169 L CA 0.715 55.361 54.840 -0.323 0.000 0.749 169 L CB -0.562 41.294 42.059 -0.339 0.000 0.893 169 L HN 0.037 nan 8.230 nan 0.000 0.432 173 K N 0.142 120.526 120.400 -0.027 0.000 2.113 173 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 173 K C 0.357 176.743 176.600 -0.358 0.000 1.047 173 K CA 2.081 58.210 56.287 -0.262 0.000 0.928 173 K CB -0.359 31.842 32.500 -0.499 0.000 0.716 173 K HN 0.463 nan 8.250 nan 0.000 0.446 174 H N -1.022 118.098 119.070 0.083 0.000 2.507 174 H HA 0.371 4.927 4.556 -0.001 0.000 0.294 174 H C -0.403 174.947 175.328 0.036 0.000 1.064 174 H CA -0.468 55.614 56.048 0.057 0.000 1.138 174 H CB 0.676 30.474 29.762 0.060 0.000 1.515 174 H HN 0.104 nan 8.280 nan 0.000 0.547 175 A N -0.283 122.568 122.820 0.051 0.000 2.380 175 A HA 0.330 4.650 4.320 -0.001 0.000 0.315 175 A C 0.084 177.680 177.584 0.020 0.000 1.101 175 A CA -0.641 51.406 52.037 0.017 0.000 0.771 175 A CB 1.123 20.079 19.000 -0.072 0.000 1.287 175 A HN 0.421 nan 8.150 nan 0.000 0.436 176 H N 1.570 120.601 119.070 -0.064 0.000 2.370 176 H HA 0.310 4.866 4.556 -0.001 0.000 0.304 176 H C 0.011 175.279 175.328 -0.099 0.000 1.055 176 H CA 1.255 57.265 56.048 -0.063 0.000 1.373 176 H CB 0.059 29.803 29.762 -0.030 0.000 1.423 176 H HN 0.488 nan 8.280 nan 0.000 0.533 177 I N 2.112 122.583 120.570 -0.165 0.000 2.321 177 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 177 I C -0.558 175.381 176.117 -0.297 0.000 0.998 177 I CA -0.421 60.737 61.300 -0.237 0.000 1.227 177 I CB 1.426 39.358 38.000 -0.113 0.000 1.368 177 I HN 0.084 nan 8.210 nan 0.000 0.466 178 K N 7.383 127.529 120.400 -0.424 0.000 2.483 178 K HA 0.557 4.877 4.320 -0.001 0.000 0.256 178 K C -1.155 175.181 176.600 -0.439 0.000 0.961 178 K CA -0.636 55.181 56.287 -0.784 0.000 0.873 178 K CB 2.022 33.615 32.500 -1.511 0.000 1.107 178 K HN 0.370 nan 8.250 nan 0.000 0.432 179 I N 2.489 122.945 120.570 -0.191 0.000 2.339 179 I HA 0.295 4.464 4.170 -0.001 0.000 0.290 179 I C 0.177 176.458 176.117 0.272 0.000 0.994 179 I CA -0.797 60.537 61.300 0.056 0.000 1.191 179 I CB 1.243 39.260 38.000 0.029 0.000 1.343 179 I HN 0.645 nan 8.210 nan 0.000 0.458 180 A N 7.183 130.183 122.820 0.300 0.000 2.366 180 A HA 0.413 4.732 4.320 -0.001 0.000 0.322 180 A C -0.726 176.979 177.584 0.203 0.000 1.397 180 A CA -0.384 51.826 52.037 0.287 0.000 0.984 180 A CB -0.167 18.973 19.000 0.233 0.000 1.149 180 A HN 0.505 nan 8.150 nan 0.000 0.540 181 F N 4.186 124.151 119.950 0.026 0.000 2.375 181 F HA 0.242 4.768 4.527 -0.001 0.000 0.362 181 F C 0.677 176.424 175.800 -0.087 0.000 1.129 181 F CA -0.668 57.299 58.000 -0.054 0.000 1.154 181 F CB 0.116 39.061 39.000 -0.090 0.000 1.205 181 F HN 0.723 nan 8.300 nan 0.000 0.513 182 N N 3.655 122.047 118.700 -0.514 0.000 2.708 182 N HA -0.249 4.490 4.740 -0.001 0.000 0.251 182 N C -0.199 175.203 175.510 -0.181 0.000 1.017 182 N CA 0.789 53.584 53.050 -0.424 0.000 0.742 182 N CB -0.846 37.235 38.487 -0.677 0.000 0.943 182 N HN 0.610 nan 8.380 nan 0.000 0.539 183 A N 0.159 122.927 122.820 -0.086 0.000 2.272 183 A HA 0.491 4.811 4.320 -0.001 0.000 0.275 183 A C 0.711 178.276 177.584 -0.030 0.000 1.096 183 A CA -0.228 51.791 52.037 -0.031 0.000 0.822 183 A CB 0.698 19.700 19.000 0.002 0.000 1.088 183 A HN 0.155 nan 8.150 nan 0.000 0.495 184 K N 0.678 121.061 120.400 -0.029 0.000 2.258 184 K HA 0.198 4.518 4.320 -0.001 0.000 0.264 184 K C 1.183 177.772 176.600 -0.019 0.000 1.007 184 K CA -0.245 56.028 56.287 -0.023 0.000 0.941 184 K CB 0.400 32.884 32.500 -0.025 0.000 0.966 184 K HN 0.627 nan 8.250 nan 0.000 0.480 185 E N 0.785 120.981 120.200 -0.007 0.000 2.086 185 E HA -0.214 4.136 4.350 -0.001 0.000 0.205 185 E C 1.717 178.329 176.600 0.019 0.000 1.027 185 E CA 1.686 58.090 56.400 0.007 0.000 0.830 185 E CB -0.367 29.338 29.700 0.009 0.000 0.751 185 E HN 0.408 nan 8.360 nan 0.000 0.456 186 V N 1.854 121.772 119.914 0.008 0.000 2.332 186 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 186 V C 2.493 178.597 176.094 0.017 0.000 1.055 186 V CA 1.480 63.795 62.300 0.024 0.000 1.038 186 V CB -0.608 31.202 31.823 -0.022 0.000 0.651 186 V HN 0.240 nan 8.190 nan 0.000 0.450 187 L N 0.079 121.251 121.223 -0.085 0.000 2.072 187 L HA -0.082 4.257 4.340 -0.001 0.000 0.205 187 L C 2.533 179.405 176.870 0.003 0.000 1.079 187 L CA 1.911 56.623 54.840 -0.212 0.000 0.752 187 L CB -0.631 41.236 42.059 -0.320 0.000 0.906 187 L HN 0.351 nan 8.230 nan 0.000 0.436 188 K N -0.382 120.046 120.400 0.048 0.000 2.063 188 K HA -0.267 4.053 4.320 -0.001 0.000 0.208 188 K C 1.914 178.592 176.600 0.131 0.000 1.048 188 K CA 1.531 57.878 56.287 0.100 0.000 0.928 188 K CB -0.104 32.425 32.500 0.050 0.000 0.713 188 K HN 0.183 nan 8.250 nan 0.000 0.442 189 Q N 0.051 119.926 119.800 0.125 0.000 2.439 189 Q HA -0.120 4.220 4.340 -0.001 0.000 0.211 189 Q C 0.460 176.504 176.000 0.073 0.000 0.978 189 Q CA 1.494 57.349 55.803 0.086 0.000 0.897 189 Q CB 0.056 28.831 28.738 0.060 0.000 0.956 189 Q HN 0.426 nan 8.270 nan 0.000 0.483 190 H N -2.095 117.047 119.070 0.121 0.000 2.893 190 H HA 0.521 5.077 4.556 -0.001 0.000 0.270 190 H C -0.299 175.200 175.328 0.286 0.000 1.095 190 H CA 0.273 56.436 56.048 0.191 0.000 1.186 190 H CB 0.525 30.439 29.762 0.253 0.000 1.562 190 H HN 0.160 nan 8.280 nan 0.000 0.536 191 A N -0.082 122.982 122.820 0.406 0.000 2.313 191 A HA 0.263 4.582 4.320 -0.001 0.000 0.261 191 A C 1.192 178.732 177.584 -0.074 0.000 1.090 191 A CA 0.132 52.299 52.037 0.218 0.000 0.807 191 A CB 0.404 19.569 19.000 0.275 0.000 1.055 191 A HN 0.325 nan 8.150 nan 0.000 0.492 192 T N 0.041 114.448 114.554 -0.246 0.000 3.044 192 T HA 0.168 4.517 4.350 -0.001 0.000 0.255 192 T C -0.121 174.167 174.700 -0.686 0.000 1.073 192 T CA 1.366 63.204 62.100 -0.436 0.000 1.125 192 T CB -0.248 68.350 68.868 -0.451 0.000 0.908 192 T HN 0.761 nan 8.240 nan 0.000 0.480 193 H N -1.461 117.573 119.070 -0.061 0.000 3.038 193 H HA 0.490 5.046 4.556 -0.001 0.000 0.362 193 H C -1.357 173.983 175.328 0.020 0.000 1.167 193 H CA -0.945 55.088 56.048 -0.025 0.000 1.197 193 H CB 1.095 30.833 29.762 -0.040 0.000 1.840 193 H HN 0.090 nan 8.280 nan 0.000 0.540 194 C N 3.563 122.950 119.300 0.145 0.000 2.382 194 C HA 0.546 5.006 4.460 -0.001 0.000 0.327 194 C C -0.367 174.667 174.990 0.074 0.000 1.250 194 C CA -0.700 58.377 59.018 0.099 0.000 1.707 194 C CB 0.197 27.972 27.740 0.058 0.000 2.272 194 C HN 0.562 nan 8.230 nan 0.000 0.506 195 I N 3.474 124.077 120.570 0.055 0.000 2.382 195 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 195 I C 0.273 176.312 176.117 -0.131 0.000 1.007 195 I CA 0.080 61.389 61.300 0.015 0.000 1.142 195 I CB 0.849 38.941 38.000 0.152 0.000 1.289 195 I HN 0.775 nan 8.210 nan 0.000 0.453 196 N N 3.647 122.276 118.700 -0.117 0.000 2.235 196 N HA 0.068 4.807 4.740 -0.001 0.000 0.209 196 N C 0.016 175.417 175.510 -0.181 0.000 1.122 196 N CA -0.089 52.865 53.050 -0.160 0.000 0.845 196 N CB 0.660 39.096 38.487 -0.086 0.000 1.004 196 N HN 0.486 nan 8.380 nan 0.000 0.499 197 E N 1.347 121.432 120.200 -0.192 0.000 2.199 197 E HA 0.237 4.586 4.350 -0.001 0.000 0.269 197 E C -2.405 174.062 176.600 -0.221 0.000 0.899 197 E CA -2.677 53.641 56.400 -0.137 0.000 0.772 197 E CB 1.495 31.168 29.700 -0.044 0.000 1.155 197 E HN -0.088 nan 8.360 nan 0.000 0.408 198 P HA 0.077 nan 4.420 nan 0.000 0.232 198 P C -1.000 176.423 177.300 0.204 0.000 1.738 198 P CA 0.317 63.379 63.100 -0.064 0.000 0.948 198 P CB 0.020 31.824 31.700 0.173 0.000 1.943 199 D N 0.992 121.533 120.400 0.234 0.000 2.736 199 D HA 0.128 4.768 4.640 -0.001 0.000 0.243 199 D C 1.114 177.553 176.300 0.232 0.000 1.304 199 D CA -0.502 53.634 54.000 0.226 0.000 0.934 199 D CB 1.622 42.498 40.800 0.125 0.000 1.382 199 D HN -0.076 nan 8.370 nan 0.000 0.571 200 L N 2.604 123.862 121.223 0.058 0.000 2.201 200 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 200 L C 2.559 179.407 176.870 -0.037 0.000 1.105 200 L CA 1.172 55.927 54.840 -0.141 0.000 0.775 200 L CB -0.164 41.728 42.059 -0.278 0.000 0.913 200 L HN 0.461 nan 8.230 nan 0.000 0.440 201 A N -0.184 122.638 122.820 0.003 0.000 2.019 201 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 201 A C 2.023 179.611 177.584 0.006 0.000 1.164 201 A CA 1.091 53.129 52.037 0.002 0.000 0.644 201 A CB -0.457 18.550 19.000 0.011 0.000 0.805 201 A HN 0.262 nan 8.150 nan 0.000 0.449 202 L N -0.362 120.879 121.223 0.031 0.000 2.447 202 L HA -0.082 4.258 4.340 -0.001 0.000 0.225 202 L C 1.964 178.834 176.870 0.000 0.000 1.148 202 L CA 1.192 56.047 54.840 0.025 0.000 0.808 202 L CB -1.045 41.047 42.059 0.054 0.000 0.928 202 L HN 0.441 nan 8.230 nan 0.000 0.448 203 I N -1.473 119.094 120.570 -0.005 0.000 3.226 203 I HA -0.178 3.991 4.170 -0.001 0.000 0.277 203 I C 2.064 178.141 176.117 -0.067 0.000 1.243 203 I CA 0.264 61.540 61.300 -0.040 0.000 1.459 203 I CB -0.032 37.947 38.000 -0.035 0.000 1.093 203 I HN 0.162 nan 8.210 nan 0.000 0.453 204 K N 1.109 121.480 120.400 -0.048 0.000 2.097 204 K HA -0.148 4.172 4.320 -0.001 0.000 0.206 204 K C 0.143 176.710 176.600 -0.055 0.000 1.049 204 K CA 1.590 57.847 56.287 -0.051 0.000 0.933 204 K CB -1.365 31.116 32.500 -0.032 0.000 0.717 204 K HN 0.258 nan 8.250 nan 0.000 0.442 205 P HA 0.021 nan 4.420 nan 0.000 0.229 205 P C 0.325 177.573 177.300 -0.085 0.000 1.150 205 P CA 0.948 64.011 63.100 -0.061 0.000 0.765 205 P CB -0.317 31.347 31.700 -0.059 0.000 0.783 206 L N 0.000 121.155 121.223 -0.113 0.000 2.949 206 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 206 L CA 0.000 54.758 54.840 -0.136 0.000 0.813 206 L CB 0.000 41.937 42.059 -0.203 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502