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 3cvg_1_B DATA FIRST_RESID 24 DATA SEQUENCE EDVYDGXXXX XXXPVQLRIG NGGAGQSGLV KELADAFIKS KVDSGXXXFK DATA SEQUENCE VAWYKSDTTV TINYLKDGIV DVGITYSPVA ERISIKHGIS ESPSYYAFRD DATA SEQUENCE HFXLIGPPSN PAKLSGDSDI ADXFSKXHDA AEAGNTKPPV RFLSRYDKSA DATA SEQUENCE TNIKEAELWL SIGQVPWATA YSTWYHQYIT FPIQALTAAI LLREYTITDY DATA SEQUENCE GTYLSIPRGL RDQXVIYKKG TNDADDPLLN PAHLLVGARA KNAEXAKEFA DATA SEQUENCE KWLVSKEGGQ KVIEGFKKDG QQLYSPAPYR 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.427 176.600 -0.289 0.000 1.382 24 E CA 0.000 56.093 56.400 -0.511 0.000 0.976 24 E CB 0.000 29.189 29.700 -0.852 0.000 0.812 25 D N -1.340 118.859 120.400 -0.335 0.000 2.728 25 D HA 0.393 5.032 4.640 -0.000 0.000 0.249 25 D C -1.750 174.254 176.300 -0.492 0.000 1.225 25 D CA -0.320 53.498 54.000 -0.305 0.000 0.748 25 D CB 1.822 42.520 40.800 -0.171 0.000 1.326 25 D HN -0.074 nan 8.370 nan 0.000 0.426 26 V N 3.183 122.848 119.914 -0.415 0.000 2.350 26 V HA 0.375 4.495 4.120 -0.000 0.000 0.285 26 V C -0.648 175.272 176.094 -0.290 0.000 1.014 26 V CA -0.628 61.451 62.300 -0.369 0.000 0.831 26 V CB 0.749 32.443 31.823 -0.214 0.000 1.000 26 V HN 0.486 nan 8.190 nan 0.000 0.433 27 Y N 2.629 122.901 120.300 -0.045 0.000 2.465 27 Y HA 0.065 4.614 4.550 -0.001 0.000 0.331 27 Y C 1.538 177.377 175.900 -0.101 0.000 1.102 27 Y CA -0.071 57.992 58.100 -0.062 0.000 1.358 27 Y CB 0.761 39.181 38.460 -0.067 0.000 1.213 27 Y HN 0.644 nan 8.280 nan 0.000 0.525 28 D N 2.160 122.609 120.400 0.082 0.000 2.077 28 D HA 0.055 4.695 4.640 -0.000 0.000 0.196 28 D C 0.943 177.211 176.300 -0.053 0.000 0.986 28 D CA 1.918 55.917 54.000 -0.002 0.000 0.829 28 D CB 0.236 41.042 40.800 0.009 0.000 0.983 28 D HN 0.854 nan 8.370 nan 0.000 0.453 38 V N 1.349 121.305 119.914 0.069 0.000 2.493 38 V HA 0.044 4.164 4.120 -0.000 0.000 0.292 38 V C 1.101 177.275 176.094 0.134 0.000 1.016 38 V CA 0.636 62.989 62.300 0.088 0.000 1.097 38 V CB -0.053 31.791 31.823 0.036 0.000 0.947 38 V HN 0.482 nan 8.190 nan 0.000 0.479 39 Q N 3.845 123.789 119.800 0.241 0.000 2.159 39 Q HA 0.462 4.801 4.340 -0.000 0.000 0.217 39 Q C -0.628 175.495 176.000 0.206 0.000 0.818 39 Q CA -0.201 55.717 55.803 0.192 0.000 1.008 39 Q CB 1.213 30.026 28.738 0.124 0.000 1.148 39 Q HN 0.630 nan 8.270 nan 0.000 0.491 40 L N 0.060 121.398 121.223 0.192 0.000 2.582 40 L HA 0.485 4.825 4.340 -0.000 0.000 0.257 40 L C -1.939 174.979 176.870 0.081 0.000 0.974 40 L CA -0.325 54.593 54.840 0.129 0.000 0.851 40 L CB 2.061 44.208 42.059 0.146 0.000 1.424 40 L HN -0.087 nan 8.230 nan 0.000 0.412 41 R N 4.421 124.969 120.500 0.080 0.000 2.533 41 R HA 0.737 5.077 4.340 -0.000 0.000 0.288 41 R C -1.470 174.927 176.300 0.161 0.000 1.039 41 R CA -0.568 55.624 56.100 0.153 0.000 0.909 41 R CB 1.969 32.419 30.300 0.251 0.000 1.195 41 R HN 0.510 nan 8.270 nan 0.000 0.438 42 I N 1.350 122.047 120.570 0.212 0.000 2.404 42 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 42 I C 0.511 176.872 176.117 0.406 0.000 0.992 42 I CA -0.854 60.600 61.300 0.256 0.000 1.149 42 I CB 2.202 40.333 38.000 0.218 0.000 1.315 42 I HN 0.676 nan 8.210 nan 0.000 0.446 43 G N 3.647 112.658 108.800 0.353 0.000 2.372 43 G HA2 0.594 4.553 3.960 -0.000 0.000 0.323 43 G HA3 0.594 4.553 3.960 -0.000 0.000 0.323 43 G C -1.060 174.064 174.900 0.373 0.000 1.152 43 G CA -0.285 45.038 45.100 0.372 0.000 0.906 43 G HN 0.681 nan 8.290 nan 0.000 0.460 44 N N 0.034 119.019 118.700 0.476 0.000 3.545 44 N HA 0.494 5.234 4.740 -0.000 0.000 0.227 44 N C 0.554 176.437 175.510 0.623 0.000 1.380 44 N CA 0.228 53.581 53.050 0.506 0.000 0.892 44 N CB 0.495 39.258 38.487 0.460 0.000 1.441 44 N HN 0.543 nan 8.380 nan 0.000 0.497 45 G N -0.404 108.734 108.800 0.563 0.000 2.478 45 G HA2 0.254 4.214 3.960 -0.000 0.000 0.211 45 G HA3 0.254 4.214 3.960 -0.000 0.000 0.211 45 G C 1.034 176.224 174.900 0.483 0.000 1.726 45 G CA 0.547 45.977 45.100 0.550 0.000 0.725 45 G HN 0.698 nan 8.290 nan 0.000 0.654 46 G N 1.369 110.426 108.800 0.429 0.000 2.529 46 G HA2 -0.038 3.921 3.960 -0.000 0.000 0.219 46 G HA3 -0.038 3.921 3.960 -0.000 0.000 0.219 46 G C 2.051 177.123 174.900 0.288 0.000 1.177 46 G CA 2.191 47.486 45.100 0.325 0.000 0.773 46 G HN 0.826 nan 8.290 nan 0.000 0.573 47 A N 0.655 123.654 122.820 0.299 0.000 1.933 47 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 47 A C 2.714 180.223 177.584 -0.124 0.000 1.175 47 A CA 2.101 54.198 52.037 0.101 0.000 0.628 47 A CB -0.995 18.055 19.000 0.084 0.000 0.814 47 A HN 0.609 nan 8.150 nan 0.000 0.444 48 G N -1.053 107.614 108.800 -0.221 0.000 2.408 48 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 48 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 48 G C 1.607 176.062 174.900 -0.742 0.000 1.150 48 G CA 0.894 45.377 45.100 -1.028 0.000 0.776 48 G HN 0.626 nan 8.290 nan 0.000 0.542 49 Q N 0.656 120.404 119.800 -0.087 0.000 2.083 49 Q HA -0.085 4.254 4.340 -0.000 0.000 0.198 49 Q C 2.967 179.006 176.000 0.065 0.000 0.969 49 Q CA 1.541 57.402 55.803 0.097 0.000 0.838 49 Q CB -0.179 28.692 28.738 0.222 0.000 0.900 49 Q HN 0.633 nan 8.270 nan 0.000 0.436 50 S N -1.046 114.710 115.700 0.092 0.000 2.474 50 S HA 0.019 4.488 4.470 -0.000 0.000 0.235 50 S C 1.530 176.265 174.600 0.225 0.000 0.997 50 S CA 0.879 59.180 58.200 0.169 0.000 0.949 50 S CB 0.186 63.551 63.200 0.275 0.000 0.766 50 S HN 0.563 nan 8.310 nan 0.000 0.517 51 G N 0.598 109.421 108.800 0.038 0.000 2.213 51 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 51 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 51 G C 0.537 175.315 174.900 -0.204 0.000 0.992 51 G CA 0.275 45.394 45.100 0.032 0.000 0.632 51 G HN 0.592 nan 8.290 nan 0.000 0.511 52 L N 1.580 122.436 121.223 -0.612 0.000 2.012 52 L HA 0.051 4.390 4.340 -0.000 0.000 0.210 52 L C 2.861 179.370 176.870 -0.602 0.000 1.073 52 L CA 2.940 57.061 54.840 -1.197 0.000 0.748 52 L CB -0.744 40.673 42.059 -1.070 0.000 0.891 52 L HN 0.320 nan 8.230 nan 0.000 0.431 53 V N 0.289 119.923 119.914 -0.466 0.000 2.392 53 V HA -0.334 3.785 4.120 -0.000 0.000 0.249 53 V C 2.723 178.560 176.094 -0.430 0.000 1.059 53 V CA 2.168 64.259 62.300 -0.349 0.000 1.051 53 V CB -0.911 30.625 31.823 -0.477 0.000 0.658 53 V HN 0.572 nan 8.190 nan 0.000 0.455 54 K N 0.454 120.451 120.400 -0.673 0.000 2.026 54 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 54 K C 2.124 178.353 176.600 -0.617 0.000 1.048 54 K CA 2.250 57.812 56.287 -1.209 0.000 0.929 54 K CB -0.169 31.833 32.500 -0.829 0.000 0.713 54 K HN 0.538 nan 8.250 nan 0.000 0.439 55 E N -0.012 120.005 120.200 -0.305 0.000 2.418 55 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 55 E C 1.727 178.332 176.600 0.008 0.000 1.026 55 E CA 0.207 56.550 56.400 -0.095 0.000 0.862 55 E CB 0.192 29.925 29.700 0.054 0.000 0.799 55 E HN 0.164 nan 8.360 nan 0.000 0.518 56 L N -0.154 121.065 121.223 -0.006 0.000 2.145 56 L HA 0.128 4.468 4.340 -0.000 0.000 0.201 56 L C 2.198 179.211 176.870 0.238 0.000 1.075 56 L CA 1.571 56.589 54.840 0.296 0.000 0.773 56 L CB -0.871 41.372 42.059 0.307 0.000 0.936 56 L HN 0.133 nan 8.230 nan 0.000 0.451 57 A N -0.767 122.063 122.820 0.015 0.000 2.019 57 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 57 A C 1.888 179.427 177.584 -0.075 0.000 1.164 57 A CA 1.904 53.919 52.037 -0.037 0.000 0.644 57 A CB -0.498 18.519 19.000 0.029 0.000 0.805 57 A HN 0.421 nan 8.150 nan 0.000 0.449 58 D N -0.145 120.212 120.400 -0.071 0.000 2.149 58 D HA 0.077 4.716 4.640 -0.000 0.000 0.206 58 D C 2.201 178.507 176.300 0.010 0.000 0.967 58 D CA 1.393 55.360 54.000 -0.055 0.000 0.848 58 D CB -0.530 40.239 40.800 -0.051 0.000 0.998 58 D HN 0.377 nan 8.370 nan 0.000 0.474 59 A N -0.020 122.887 122.820 0.145 0.000 2.125 59 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 59 A C 1.822 179.547 177.584 0.236 0.000 1.156 59 A CA 0.724 52.953 52.037 0.320 0.000 0.671 59 A CB -0.614 18.737 19.000 0.584 0.000 0.794 59 A HN 0.207 nan 8.150 nan 0.000 0.459 60 F N -0.099 119.596 119.950 -0.426 0.000 2.317 60 F HA 0.183 4.710 4.527 -0.000 0.000 0.290 60 F C 1.764 177.332 175.800 -0.387 0.000 1.075 60 F CA 0.471 57.901 58.000 -0.949 0.000 1.380 60 F CB -0.128 38.202 39.000 -1.116 0.000 1.093 60 F HN 0.124 nan 8.300 nan 0.000 0.524 61 I N 0.306 120.633 120.570 -0.406 0.000 2.614 61 I HA -0.248 3.921 4.170 -0.000 0.000 0.258 61 I C 2.392 178.380 176.117 -0.215 0.000 1.189 61 I CA 1.083 62.110 61.300 -0.454 0.000 1.462 61 I CB -0.405 37.311 38.000 -0.473 0.000 1.092 61 I HN 0.150 nan 8.210 nan 0.000 0.442 62 K N 0.895 121.211 120.400 -0.141 0.000 2.044 62 K HA -0.147 4.172 4.320 -0.000 0.000 0.204 62 K C 2.438 179.019 176.600 -0.031 0.000 1.049 62 K CA 1.582 57.842 56.287 -0.046 0.000 0.945 62 K CB 0.009 32.523 32.500 0.023 0.000 0.724 62 K HN 0.298 nan 8.250 nan 0.000 0.440 63 S N 1.122 116.804 115.700 -0.029 0.000 2.359 63 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 63 S C 1.277 175.844 174.600 -0.055 0.000 1.035 63 S CA 0.993 59.209 58.200 0.027 0.000 1.018 63 S CB -0.237 63.056 63.200 0.155 0.000 0.876 63 S HN 0.146 nan 8.310 nan 0.000 0.448 64 K N 1.362 121.645 120.400 -0.195 0.000 2.836 64 K HA 0.330 4.649 4.320 -0.000 0.000 0.236 64 K C 0.434 176.981 176.600 -0.089 0.000 1.015 64 K CA 0.097 56.278 56.287 -0.177 0.000 1.194 64 K CB 0.066 32.358 32.500 -0.347 0.000 1.002 64 K HN 0.461 nan 8.250 nan 0.000 0.479 65 V N -1.476 118.409 119.914 -0.049 0.000 3.110 65 V HA -0.057 4.063 4.120 -0.000 0.000 0.233 65 V C 1.333 177.421 176.094 -0.010 0.000 1.550 65 V CA 0.063 62.350 62.300 -0.022 0.000 1.186 65 V CB 0.555 32.371 31.823 -0.011 0.000 1.052 65 V HN 0.210 nan 8.190 nan 0.000 0.452 66 D N 0.380 120.780 120.400 -0.001 0.000 2.347 66 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 66 D C 1.910 178.219 176.300 0.014 0.000 0.976 66 D CA 1.233 55.241 54.000 0.014 0.000 0.884 66 D CB 0.610 41.428 40.800 0.031 0.000 0.915 66 D HN 0.400 nan 8.370 nan 0.000 0.526 67 S N -1.035 114.669 115.700 0.007 0.000 2.517 67 S HA 0.371 4.841 4.470 -0.000 0.000 0.228 67 S C 0.940 175.537 174.600 -0.005 0.000 1.060 67 S CA 0.384 58.589 58.200 0.007 0.000 0.937 67 S CB 1.584 64.791 63.200 0.011 0.000 0.840 67 S HN 0.392 nan 8.310 nan 0.000 0.546 73 K N 3.232 123.614 120.400 -0.029 0.000 2.185 73 K HA 0.893 5.213 4.320 -0.000 0.000 0.240 73 K C -1.174 175.341 176.600 -0.141 0.000 0.983 73 K CA -1.310 54.881 56.287 -0.160 0.000 0.873 73 K CB 2.818 35.280 32.500 -0.063 0.000 1.118 73 K HN 0.181 nan 8.250 nan 0.000 0.441 74 V N 1.562 121.395 119.914 -0.135 0.000 2.376 74 V HA 0.376 4.496 4.120 -0.000 0.000 0.287 74 V C -0.560 175.493 176.094 -0.067 0.000 1.015 74 V CA -1.025 61.236 62.300 -0.064 0.000 0.834 74 V CB 1.213 33.003 31.823 -0.055 0.000 1.001 74 V HN 0.879 nan 8.190 nan 0.000 0.428 75 A N 4.734 127.506 122.820 -0.080 0.000 2.328 75 A HA 0.620 4.940 4.320 -0.000 0.000 0.284 75 A C -1.008 176.501 177.584 -0.125 0.000 1.160 75 A CA -0.359 51.556 52.037 -0.203 0.000 0.818 75 A CB 0.382 19.239 19.000 -0.238 0.000 1.087 75 A HN 0.983 nan 8.150 nan 0.000 0.504 76 W N 4.366 125.408 121.300 -0.431 0.000 2.294 76 W HA 0.617 5.277 4.660 -0.001 0.000 0.314 76 W C -1.893 174.456 176.519 -0.283 0.000 1.044 76 W CA -1.229 55.976 57.345 -0.233 0.000 1.284 76 W CB 0.327 29.701 29.460 -0.144 0.000 1.231 76 W HN 0.563 nan 8.180 nan 0.000 0.419 77 Y N 5.409 125.458 120.300 -0.417 0.000 2.341 77 Y HA 0.215 4.765 4.550 -0.000 0.000 0.340 77 Y C 0.889 176.379 175.900 -0.683 0.000 0.997 77 Y CA -0.547 57.266 58.100 -0.479 0.000 1.149 77 Y CB 1.129 39.520 38.460 -0.114 0.000 1.171 77 Y HN 0.277 nan 8.280 nan 0.000 0.494 78 K N 3.779 123.709 120.400 -0.784 0.000 2.338 78 K HA 0.340 4.660 4.320 -0.000 0.000 0.290 78 K C -0.861 175.645 176.600 -0.156 0.000 1.069 78 K CA 0.118 55.995 56.287 -0.683 0.000 0.941 78 K CB 0.047 31.968 32.500 -0.965 0.000 1.023 78 K HN 0.817 nan 8.250 nan 0.000 0.477 79 S N 2.018 117.778 115.700 0.101 0.000 2.542 79 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 79 S C -1.149 173.649 174.600 0.329 0.000 1.148 79 S CA -1.227 57.113 58.200 0.232 0.000 0.886 79 S CB 1.101 64.272 63.200 -0.049 0.000 1.109 79 S HN 0.680 nan 8.310 nan 0.000 0.458 80 D N 1.018 121.609 120.400 0.318 0.000 2.433 80 D HA 0.417 5.057 4.640 -0.000 0.000 0.255 80 D C 1.323 177.717 176.300 0.156 0.000 1.226 80 D CA -0.237 53.926 54.000 0.271 0.000 1.015 80 D CB -0.384 40.519 40.800 0.172 0.000 1.091 80 D HN 0.384 nan 8.370 nan 0.000 0.527 81 T N -0.322 114.346 114.554 0.190 0.000 2.620 81 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 81 T C 1.815 176.536 174.700 0.035 0.000 1.044 81 T CA 2.561 64.735 62.100 0.124 0.000 1.161 81 T CB -0.774 68.192 68.868 0.163 0.000 0.862 81 T HN 0.561 nan 8.240 nan 0.000 0.438 82 T N 1.594 116.155 114.554 0.012 0.000 2.684 82 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 82 T C 2.173 176.824 174.700 -0.081 0.000 1.036 82 T CA 1.239 63.320 62.100 -0.032 0.000 1.148 82 T CB -0.531 68.310 68.868 -0.045 0.000 0.863 82 T HN 0.180 nan 8.240 nan 0.000 0.436 83 V N 1.313 121.148 119.914 -0.132 0.000 2.453 83 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 83 V C 2.782 178.604 176.094 -0.453 0.000 1.048 83 V CA 1.802 63.919 62.300 -0.304 0.000 1.049 83 V CB -1.145 30.462 31.823 -0.361 0.000 0.672 83 V HN 0.504 nan 8.190 nan 0.000 0.457 84 T N 0.479 114.876 114.554 -0.263 0.000 2.720 84 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 84 T C 1.800 176.485 174.700 -0.026 0.000 1.037 84 T CA 1.821 63.845 62.100 -0.127 0.000 1.144 84 T CB -0.299 68.588 68.868 0.032 0.000 0.864 84 T HN 0.361 nan 8.240 nan 0.000 0.444 85 I N 1.324 121.877 120.570 -0.027 0.000 2.394 85 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 85 I C 2.380 178.509 176.117 0.019 0.000 1.136 85 I CA 0.823 62.128 61.300 0.009 0.000 1.425 85 I CB -0.347 37.654 38.000 0.003 0.000 1.079 85 I HN 0.215 nan 8.210 nan 0.000 0.425 86 N N 0.267 118.955 118.700 -0.020 0.000 2.188 86 N HA -0.184 4.555 4.740 -0.000 0.000 0.184 86 N C 1.845 177.440 175.510 0.142 0.000 1.018 86 N CA 1.333 54.396 53.050 0.023 0.000 0.858 86 N CB -0.237 38.237 38.487 -0.022 0.000 0.989 86 N HN 0.305 nan 8.380 nan 0.000 0.426 87 Y N 1.583 121.866 120.300 -0.029 0.000 2.224 87 Y HA 0.007 4.557 4.550 -0.000 0.000 0.289 87 Y C 2.385 178.254 175.900 -0.053 0.000 1.146 87 Y CA 0.242 58.301 58.100 -0.068 0.000 1.182 87 Y CB -0.832 37.573 38.460 -0.092 0.000 0.983 87 Y HN -0.003 nan 8.280 nan 0.000 0.524 88 L N -0.079 121.232 121.223 0.147 0.000 2.005 88 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 88 L C 2.538 179.443 176.870 0.058 0.000 1.072 88 L CA 1.724 56.615 54.840 0.084 0.000 0.744 88 L CB -0.637 41.467 42.059 0.075 0.000 0.895 88 L HN 0.034 nan 8.230 nan 0.000 0.433 89 K N -0.092 120.342 120.400 0.056 0.000 2.160 89 K HA -0.217 4.102 4.320 -0.000 0.000 0.206 89 K C 0.732 177.349 176.600 0.028 0.000 1.047 89 K CA 1.791 58.100 56.287 0.038 0.000 0.930 89 K CB 0.018 32.537 32.500 0.032 0.000 0.720 89 K HN 0.316 nan 8.250 nan 0.000 0.450 90 D N -0.868 119.553 120.400 0.035 0.000 2.363 90 D HA 0.108 4.748 4.640 -0.000 0.000 0.214 90 D C 0.542 176.827 176.300 -0.026 0.000 1.093 90 D CA 0.663 54.667 54.000 0.007 0.000 0.837 90 D CB 0.727 41.535 40.800 0.013 0.000 0.948 90 D HN 0.429 nan 8.370 nan 0.000 0.507 91 G N 1.740 110.531 108.800 -0.015 0.000 2.225 91 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 91 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 91 G C 1.067 175.905 174.900 -0.103 0.000 1.024 91 G CA 0.150 45.228 45.100 -0.036 0.000 0.784 91 G HN 0.326 nan 8.290 nan 0.000 0.507 92 I N -0.491 119.975 120.570 -0.172 0.000 2.617 92 I HA 0.077 4.247 4.170 -0.000 0.000 0.256 92 I C 1.651 177.510 176.117 -0.430 0.000 1.167 92 I CA 1.856 62.907 61.300 -0.416 0.000 1.469 92 I CB -1.007 36.529 38.000 -0.772 0.000 1.098 92 I HN 0.461 nan 8.210 nan 0.000 0.436 93 V N -2.981 116.823 119.914 -0.184 0.000 3.102 93 V HA 0.526 4.646 4.120 -0.000 0.000 0.312 93 V C 0.329 176.441 176.094 0.029 0.000 1.135 93 V CA -0.757 61.514 62.300 -0.048 0.000 1.022 93 V CB 2.518 34.382 31.823 0.069 0.000 1.056 93 V HN -0.064 nan 8.190 nan 0.000 0.436 94 D N 0.603 121.043 120.400 0.066 0.000 2.338 94 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 94 D C 0.738 177.096 176.300 0.098 0.000 0.967 94 D CA 1.725 55.769 54.000 0.072 0.000 0.896 94 D CB 1.201 42.043 40.800 0.070 0.000 1.028 94 D HN 0.702 nan 8.370 nan 0.000 0.493 95 V N -2.358 117.625 119.914 0.114 0.000 3.126 95 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 95 V C -0.198 175.992 176.094 0.160 0.000 1.138 95 V CA -0.927 61.463 62.300 0.150 0.000 1.034 95 V CB 1.956 33.897 31.823 0.198 0.000 1.075 95 V HN 0.067 nan 8.190 nan 0.000 0.442 96 G N 0.931 109.826 108.800 0.158 0.000 2.740 96 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 96 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 96 G C -1.247 173.705 174.900 0.087 0.000 1.439 96 G CA -0.720 44.461 45.100 0.136 0.000 1.066 96 G HN 0.841 nan 8.290 nan 0.000 0.527 97 I N 3.077 123.689 120.570 0.069 0.000 2.282 97 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 97 I C 0.732 176.672 176.117 -0.295 0.000 1.090 97 I CA -0.350 60.901 61.300 -0.083 0.000 1.231 97 I CB 0.840 38.855 38.000 0.024 0.000 1.434 97 I HN 0.522 nan 8.210 nan 0.000 0.487 98 T N 1.369 115.701 114.554 -0.370 0.000 2.950 98 T HA 0.501 4.851 4.350 -0.000 0.000 0.288 98 T C -0.291 174.040 174.700 -0.615 0.000 1.035 98 T CA -0.504 61.369 62.100 -0.379 0.000 1.028 98 T CB 1.481 70.278 68.868 -0.118 0.000 1.109 98 T HN 0.330 nan 8.240 nan 0.000 0.514 99 Y N -0.051 120.253 120.300 0.006 0.000 2.672 99 Y HA 0.591 5.141 4.550 -0.001 0.000 0.272 99 Y C 0.847 176.753 175.900 0.010 0.000 1.055 99 Y CA -0.891 57.206 58.100 -0.004 0.000 1.151 99 Y CB 0.590 39.078 38.460 0.047 0.000 1.190 99 Y HN 0.678 nan 8.280 nan 0.000 0.574 100 S N 0.905 116.627 115.700 0.037 0.000 2.524 100 S HA 0.345 4.815 4.470 -0.000 0.000 0.227 100 S C -2.236 172.296 174.600 -0.113 0.000 1.304 100 S CA -1.464 56.736 58.200 0.001 0.000 1.185 100 S CB 0.865 64.080 63.200 0.026 0.000 1.104 100 S HN -0.022 nan 8.310 nan 0.000 0.475 101 P HA -0.156 nan 4.420 nan 0.000 0.215 101 P C 1.550 178.738 177.300 -0.187 0.000 1.163 101 P CA 1.101 64.034 63.100 -0.280 0.000 0.894 101 P CB 0.113 31.666 31.700 -0.244 0.000 0.791 102 V N 0.038 119.884 119.914 -0.114 0.000 2.295 102 V HA -0.269 3.850 4.120 -0.000 0.000 0.246 102 V C 2.476 178.523 176.094 -0.079 0.000 1.049 102 V CA 2.320 64.569 62.300 -0.085 0.000 1.024 102 V CB -1.944 29.848 31.823 -0.052 0.000 0.648 102 V HN 0.110 nan 8.190 nan 0.000 0.447 103 A N -0.421 122.362 122.820 -0.062 0.000 1.933 103 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 103 A C 2.175 179.721 177.584 -0.063 0.000 1.175 103 A CA 1.996 54.008 52.037 -0.043 0.000 0.628 103 A CB -0.471 18.515 19.000 -0.023 0.000 0.814 103 A HN 0.622 nan 8.150 nan 0.000 0.444 104 E N -0.759 119.377 120.200 -0.108 0.000 2.031 104 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 104 E C 2.299 178.822 176.600 -0.129 0.000 0.994 104 E CA 1.379 57.699 56.400 -0.134 0.000 0.800 104 E CB -0.174 29.385 29.700 -0.235 0.000 0.752 104 E HN 0.629 nan 8.360 nan 0.000 0.447 105 R N 0.864 121.275 120.500 -0.148 0.000 2.080 105 R HA -0.173 4.167 4.340 -0.000 0.000 0.236 105 R C 2.271 178.489 176.300 -0.136 0.000 1.137 105 R CA 1.633 57.650 56.100 -0.138 0.000 0.943 105 R CB -0.390 29.830 30.300 -0.132 0.000 0.846 105 R HN 0.164 nan 8.270 nan 0.000 0.431 106 I N 1.297 121.790 120.570 -0.129 0.000 2.163 106 I HA -0.305 3.864 4.170 -0.000 0.000 0.243 106 I C 2.557 178.587 176.117 -0.145 0.000 1.085 106 I CA 1.774 62.970 61.300 -0.172 0.000 1.347 106 I CB -0.443 37.513 38.000 -0.074 0.000 1.044 106 I HN 0.409 nan 8.210 nan 0.000 0.408 107 S N 0.972 116.648 115.700 -0.040 0.000 2.419 107 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 107 S C 1.913 176.509 174.600 -0.007 0.000 1.016 107 S CA 0.967 59.178 58.200 0.018 0.000 0.974 107 S CB -0.746 62.461 63.200 0.011 0.000 0.786 107 S HN 0.428 nan 8.310 nan 0.000 0.492 108 I N 1.753 122.287 120.570 -0.059 0.000 2.193 108 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 108 I C 2.764 178.840 176.117 -0.069 0.000 1.084 108 I CA 1.506 62.772 61.300 -0.057 0.000 1.365 108 I CB -0.330 37.622 38.000 -0.080 0.000 1.064 108 I HN 0.319 nan 8.210 nan 0.000 0.410 109 K N 0.394 120.709 120.400 -0.142 0.000 2.113 109 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 109 K C 1.824 178.341 176.600 -0.138 0.000 1.047 109 K CA 1.587 57.764 56.287 -0.183 0.000 0.928 109 K CB -0.096 32.222 32.500 -0.303 0.000 0.716 109 K HN 0.383 nan 8.250 nan 0.000 0.446 110 H N -0.799 118.261 119.070 -0.017 0.000 2.543 110 H HA 0.130 4.686 4.556 -0.001 0.000 0.269 110 H C 0.971 176.294 175.328 -0.008 0.000 1.005 110 H CA 0.752 56.792 56.048 -0.012 0.000 1.146 110 H CB 0.326 30.080 29.762 -0.012 0.000 1.353 110 H HN 0.563 nan 8.280 nan 0.000 0.595 111 G N 1.100 109.948 108.800 0.080 0.000 2.179 111 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 111 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 111 G C 1.158 176.089 174.900 0.052 0.000 1.010 111 G CA 0.614 45.745 45.100 0.052 0.000 0.736 111 G HN 0.483 nan 8.290 nan 0.000 0.513 112 I N -0.084 120.522 120.570 0.061 0.000 2.400 112 I HA 0.051 4.221 4.170 -0.000 0.000 0.248 112 I C 1.355 177.497 176.117 0.043 0.000 1.109 112 I CA 1.139 62.469 61.300 0.051 0.000 1.425 112 I CB 0.005 38.039 38.000 0.056 0.000 1.094 112 I HN 0.242 nan 8.210 nan 0.000 0.425 113 S N -0.092 115.628 115.700 0.034 0.000 2.607 113 S HA 0.349 4.819 4.470 -0.000 0.000 0.303 113 S C -0.316 174.299 174.600 0.024 0.000 1.086 113 S CA -0.812 57.408 58.200 0.033 0.000 0.995 113 S CB 2.063 65.277 63.200 0.024 0.000 1.084 113 S HN 0.022 nan 8.310 nan 0.000 0.507 114 E N 1.296 121.519 120.200 0.038 0.000 2.374 114 E HA 0.256 4.606 4.350 -0.000 0.000 0.260 114 E C -0.231 176.366 176.600 -0.005 0.000 1.101 114 E CA -0.105 56.314 56.400 0.032 0.000 0.907 114 E CB 1.299 31.040 29.700 0.068 0.000 1.014 114 E HN 0.465 nan 8.360 nan 0.000 0.427 115 S N 1.736 117.426 115.700 -0.017 0.000 2.508 115 S HA 0.498 4.968 4.470 -0.000 0.000 0.284 115 S C -1.996 172.564 174.600 -0.066 0.000 1.192 115 S CA -1.106 57.059 58.200 -0.060 0.000 1.070 115 S CB 0.584 63.756 63.200 -0.047 0.000 1.004 115 S HN 0.307 nan 8.310 nan 0.000 0.493 116 P HA 0.540 nan 4.420 nan 0.000 0.319 116 P C -1.132 175.889 177.300 -0.465 0.000 1.291 116 P CA -0.667 62.277 63.100 -0.261 0.000 0.817 116 P CB 0.999 32.552 31.700 -0.244 0.000 1.349 117 S N -1.233 114.229 115.700 -0.397 0.000 2.654 117 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 117 S C -0.890 173.423 174.600 -0.479 0.000 1.180 117 S CA -0.507 57.486 58.200 -0.344 0.000 1.021 117 S CB 0.216 63.343 63.200 -0.121 0.000 1.018 117 S HN 0.326 nan 8.310 nan 0.000 0.532 118 Y N 0.346 120.687 120.300 0.069 0.000 2.334 118 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 118 Y C -0.397 175.404 175.900 -0.165 0.000 0.960 118 Y CA -1.114 56.983 58.100 -0.006 0.000 1.164 118 Y CB 0.617 39.053 38.460 -0.040 0.000 1.155 118 Y HN 0.740 nan 8.280 nan 0.000 0.478 119 Y N 3.179 123.307 120.300 -0.287 0.000 2.730 119 Y HA 0.230 4.780 4.550 -0.000 0.000 0.354 119 Y C 1.006 176.694 175.900 -0.353 0.000 1.139 119 Y CA -0.552 57.131 58.100 -0.695 0.000 1.516 119 Y CB 0.208 38.423 38.460 -0.410 0.000 1.204 119 Y HN 0.829 nan 8.280 nan 0.000 0.520 120 A N 5.855 128.584 122.820 -0.152 0.000 1.855 120 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 120 A C -0.078 177.579 177.584 0.122 0.000 1.195 120 A CA 1.461 53.471 52.037 -0.044 0.000 0.610 120 A CB -0.188 18.762 19.000 -0.083 0.000 0.837 120 A HN 0.754 nan 8.150 nan 0.000 0.444 121 F N -4.202 115.748 119.950 -0.001 0.000 2.807 121 F HA 0.673 5.200 4.527 -0.000 0.000 0.316 121 F C -0.956 174.899 175.800 0.092 0.000 1.162 121 F CA -1.470 56.535 58.000 0.009 0.000 0.910 121 F CB 0.949 39.907 39.000 -0.070 0.000 1.314 121 F HN -0.160 nan 8.300 nan 0.000 0.454 122 R N 1.684 122.382 120.500 0.329 0.000 2.246 122 R HA 0.369 4.709 4.340 -0.000 0.000 0.332 122 R C -1.316 175.078 176.300 0.157 0.000 0.974 122 R CA -0.707 55.488 56.100 0.158 0.000 0.837 122 R CB 1.221 31.569 30.300 0.079 0.000 1.145 122 R HN 0.720 nan 8.270 nan 0.000 0.467 123 D N 0.731 121.178 120.400 0.077 0.000 2.437 123 D HA 0.254 4.893 4.640 -0.000 0.000 0.259 123 D C -0.979 175.096 176.300 -0.375 0.000 1.118 123 D CA -0.387 53.730 54.000 0.194 0.000 1.017 123 D CB 0.870 41.842 40.800 0.287 0.000 1.120 123 D HN 0.442 nan 8.370 nan 0.000 0.541 124 H N -0.062 119.060 119.070 0.087 0.000 2.782 124 H HA 0.353 4.909 4.556 -0.001 0.000 0.347 124 H C -0.615 174.723 175.328 0.018 0.000 1.038 124 H CA -0.621 55.442 56.048 0.025 0.000 1.255 124 H CB 0.560 30.355 29.762 0.056 0.000 1.623 124 H HN 0.139 nan 8.280 nan 0.000 0.525 128 I N 1.925 122.678 120.570 0.305 0.000 2.863 128 I HA 1.132 5.302 4.170 -0.000 0.000 0.311 128 I C 0.329 176.640 176.117 0.324 0.000 1.026 128 I CA 0.012 61.472 61.300 0.267 0.000 1.077 128 I CB 1.939 40.011 38.000 0.121 0.000 1.262 128 I HN 0.682 nan 8.210 nan 0.000 0.461 129 G N 1.446 110.408 108.800 0.271 0.000 2.606 129 G HA2 0.668 4.628 3.960 -0.000 0.000 0.300 129 G HA3 0.668 4.628 3.960 -0.000 0.000 0.300 129 G C -3.284 171.574 174.900 -0.070 0.000 1.360 129 G CA -1.214 43.807 45.100 -0.131 0.000 0.783 129 G HN 0.613 nan 8.290 nan 0.000 0.484 130 P HA 0.298 nan 4.420 nan 0.000 0.277 130 P C -2.223 175.089 177.300 0.019 0.000 1.240 130 P CA -1.233 61.804 63.100 -0.104 0.000 0.798 130 P CB 2.015 33.630 31.700 -0.142 0.000 0.979 131 P HA -0.177 nan 4.420 nan 0.000 0.217 131 P C 1.747 179.094 177.300 0.079 0.000 1.148 131 P CA 1.878 65.010 63.100 0.052 0.000 0.828 131 P CB -0.347 31.364 31.700 0.018 0.000 0.783 132 S N -1.341 114.387 115.700 0.046 0.000 2.442 132 S HA -0.160 4.310 4.470 -0.000 0.000 0.236 132 S C 1.104 175.749 174.600 0.075 0.000 1.007 132 S CA 0.810 59.038 58.200 0.047 0.000 0.965 132 S CB -1.546 61.668 63.200 0.023 0.000 0.773 132 S HN 0.120 nan 8.310 nan 0.000 0.504 133 N N 2.182 120.943 118.700 0.102 0.000 2.678 133 N HA -0.106 4.633 4.740 -0.000 0.000 0.268 133 N C -1.398 174.183 175.510 0.120 0.000 1.010 133 N CA 0.829 53.963 53.050 0.140 0.000 0.784 133 N CB -0.636 37.971 38.487 0.200 0.000 0.905 133 N HN 0.351 nan 8.380 nan 0.000 0.552 134 P HA -0.127 nan 4.420 nan 0.000 0.222 134 P C 0.869 178.194 177.300 0.042 0.000 1.147 134 P CA 1.624 64.773 63.100 0.081 0.000 0.790 134 P CB -0.021 31.729 31.700 0.084 0.000 0.780 135 A N -0.502 122.351 122.820 0.054 0.000 2.169 135 A HA 0.071 4.391 4.320 -0.000 0.000 0.212 135 A C 0.785 178.301 177.584 -0.114 0.000 1.153 135 A CA 0.423 52.382 52.037 -0.131 0.000 0.756 135 A CB -0.673 18.064 19.000 -0.438 0.000 0.813 135 A HN -0.029 nan 8.150 nan 0.000 0.471 136 K N -1.197 119.175 120.400 -0.046 0.000 3.125 136 K HA -0.132 4.188 4.320 -0.000 0.000 0.268 136 K C -0.576 175.991 176.600 -0.055 0.000 1.078 136 K CA 0.524 56.794 56.287 -0.028 0.000 0.775 136 K CB -2.557 29.930 32.500 -0.022 0.000 1.253 136 K HN 0.570 nan 8.250 nan 0.000 0.486 137 L N 0.342 121.492 121.223 -0.122 0.000 2.410 137 L HA 0.143 4.483 4.340 -0.000 0.000 0.273 137 L C 0.883 177.779 176.870 0.044 0.000 1.152 137 L CA -0.140 54.632 54.840 -0.113 0.000 0.855 137 L CB 1.219 43.096 42.059 -0.303 0.000 1.129 137 L HN 0.220 nan 8.230 nan 0.000 0.463 138 S N 1.735 117.465 115.700 0.050 0.000 2.429 138 S HA 0.339 4.809 4.470 -0.000 0.000 0.302 138 S C 1.215 175.875 174.600 0.100 0.000 1.115 138 S CA -0.387 57.860 58.200 0.079 0.000 1.095 138 S CB 1.487 64.713 63.200 0.044 0.000 0.987 138 S HN 0.808 nan 8.310 nan 0.000 0.474 139 G N 2.891 111.766 108.800 0.124 0.000 2.537 139 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.220 139 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.220 139 G C 0.549 175.492 174.900 0.072 0.000 1.111 139 G CA 0.545 45.711 45.100 0.110 0.000 0.748 139 G HN 0.808 nan 8.290 nan 0.000 0.564 140 D N 0.058 120.492 120.400 0.056 0.000 2.525 140 D HA 0.180 4.819 4.640 -0.000 0.000 0.229 140 D C 0.192 176.513 176.300 0.035 0.000 1.202 140 D CA 0.124 54.148 54.000 0.040 0.000 0.828 140 D CB 0.708 41.526 40.800 0.030 0.000 1.008 140 D HN 0.098 nan 8.370 nan 0.000 0.493 141 S N 1.109 116.835 115.700 0.042 0.000 2.593 141 S HA 0.202 4.672 4.470 -0.000 0.000 0.297 141 S C -0.096 174.527 174.600 0.038 0.000 1.112 141 S CA -0.984 57.235 58.200 0.032 0.000 1.043 141 S CB 2.173 65.389 63.200 0.027 0.000 1.054 141 S HN 0.197 nan 8.310 nan 0.000 0.516 142 D N 0.661 121.077 120.400 0.026 0.000 2.344 142 D HA 0.086 4.725 4.640 -0.000 0.000 0.244 142 D C 1.224 177.543 176.300 0.032 0.000 1.134 142 D CA -0.620 53.394 54.000 0.024 0.000 0.930 142 D CB 0.758 41.562 40.800 0.007 0.000 1.175 142 D HN 0.300 nan 8.370 nan 0.000 0.437 143 I N 1.587 122.178 120.570 0.035 0.000 2.248 143 I HA -0.277 3.892 4.170 -0.000 0.000 0.248 143 I C 2.324 178.457 176.117 0.026 0.000 1.107 143 I CA 1.913 63.247 61.300 0.057 0.000 1.373 143 I CB -0.653 37.357 38.000 0.017 0.000 1.055 143 I HN 0.600 nan 8.210 nan 0.000 0.418 144 A N -0.474 122.312 122.820 -0.057 0.000 1.902 144 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 144 A C 1.463 179.040 177.584 -0.012 0.000 1.181 144 A CA 1.434 53.418 52.037 -0.089 0.000 0.623 144 A CB -0.820 18.125 19.000 -0.092 0.000 0.818 144 A HN 0.460 nan 8.150 nan 0.000 0.443 148 S N 0.456 116.202 115.700 0.075 0.000 2.383 148 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 148 S C 1.202 175.829 174.600 0.046 0.000 1.026 148 S CA 0.990 59.237 58.200 0.079 0.000 0.981 148 S CB -0.141 63.074 63.200 0.026 0.000 0.818 148 S HN 0.202 nan 8.310 nan 0.000 0.472 152 D N 2.009 122.392 120.400 -0.028 0.000 2.117 152 D HA 0.008 4.648 4.640 -0.000 0.000 0.197 152 D C 2.059 178.247 176.300 -0.187 0.000 0.987 152 D CA 1.720 55.688 54.000 -0.054 0.000 0.829 152 D CB -0.373 40.435 40.800 0.014 0.000 0.961 152 D HN 0.459 nan 8.370 nan 0.000 0.460 153 A N 0.806 123.495 122.820 -0.219 0.000 1.930 153 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 153 A C 2.269 179.679 177.584 -0.290 0.000 1.175 153 A CA 2.058 53.967 52.037 -0.213 0.000 0.627 153 A CB -0.708 18.175 19.000 -0.194 0.000 0.815 153 A HN 0.229 nan 8.150 nan 0.000 0.443 154 A N -0.561 121.953 122.820 -0.510 0.000 1.930 154 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 154 A C 1.927 179.219 177.584 -0.486 0.000 1.175 154 A CA 1.590 53.219 52.037 -0.680 0.000 0.627 154 A CB -0.360 17.695 19.000 -1.575 0.000 0.815 154 A HN 0.421 nan 8.150 nan 0.000 0.443 155 E N -0.128 119.796 120.200 -0.461 0.000 2.204 155 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 155 E C 2.181 178.716 176.600 -0.108 0.000 0.989 155 E CA 1.050 57.327 56.400 -0.206 0.000 0.824 155 E CB -0.375 29.193 29.700 -0.219 0.000 0.756 155 E HN 0.584 nan 8.360 nan 0.000 0.477 156 A N -0.024 122.722 122.820 -0.124 0.000 2.016 156 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 156 A C 2.059 179.612 177.584 -0.053 0.000 1.162 156 A CA 1.694 53.689 52.037 -0.070 0.000 0.662 156 A CB -0.418 18.541 19.000 -0.068 0.000 0.812 156 A HN 0.313 nan 8.150 nan 0.000 0.450 157 G N 0.823 109.582 108.800 -0.069 0.000 2.562 157 G HA2 -0.475 3.485 3.960 -0.000 0.000 0.241 157 G HA3 -0.475 3.485 3.960 -0.000 0.000 0.241 157 G C 0.678 175.563 174.900 -0.024 0.000 1.120 157 G CA 1.100 46.178 45.100 -0.037 0.000 0.673 157 G HN 1.104 nan 8.290 nan 0.000 0.519 158 N N 1.922 120.608 118.700 -0.024 0.000 2.734 158 N HA 0.164 4.903 4.740 -0.000 0.000 0.201 158 N C 0.755 176.257 175.510 -0.013 0.000 1.458 158 N CA 1.708 54.749 53.050 -0.015 0.000 0.931 158 N CB -0.736 37.743 38.487 -0.014 0.000 1.119 158 N HN 0.988 nan 8.380 nan 0.000 0.454 159 T N -3.676 110.869 114.554 -0.015 0.000 2.952 159 T HA 0.577 4.926 4.350 -0.000 0.000 0.286 159 T C -0.470 174.231 174.700 0.003 0.000 1.024 159 T CA -1.014 61.082 62.100 -0.007 0.000 1.029 159 T CB 2.099 70.961 68.868 -0.011 0.000 1.094 159 T HN -0.016 nan 8.240 nan 0.000 0.515 160 K N 2.478 122.882 120.400 0.008 0.000 2.545 160 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 160 K C -2.572 174.037 176.600 0.014 0.000 0.948 160 K CA -2.050 54.243 56.287 0.010 0.000 0.827 160 K CB 1.209 33.713 32.500 0.007 0.000 1.128 160 K HN 0.576 nan 8.250 nan 0.000 0.429 161 P HA 0.360 nan 4.420 nan 0.000 0.277 161 P C -2.652 174.664 177.300 0.026 0.000 1.271 161 P CA -1.404 61.706 63.100 0.016 0.000 0.795 161 P CB 0.035 31.741 31.700 0.011 0.000 1.101 162 P HA 0.028 nan 4.420 nan 0.000 0.272 162 P C -0.277 177.057 177.300 0.056 0.000 1.223 162 P CA -0.001 63.117 63.100 0.029 0.000 0.784 162 P CB 0.448 32.170 31.700 0.037 0.000 0.923 163 V N 4.686 124.613 119.914 0.022 0.000 2.470 163 V HA 0.180 4.300 4.120 -0.000 0.000 0.276 163 V C 1.043 177.186 176.094 0.082 0.000 1.040 163 V CA 0.346 62.677 62.300 0.051 0.000 1.008 163 V CB -0.619 31.123 31.823 -0.135 0.000 0.990 163 V HN 0.535 nan 8.190 nan 0.000 0.477 164 R N 3.687 124.339 120.500 0.253 0.000 2.725 164 R HA 0.587 4.927 4.340 -0.000 0.000 0.277 164 R C -1.525 175.076 176.300 0.502 0.000 0.987 164 R CA -0.685 55.637 56.100 0.371 0.000 0.901 164 R CB 2.689 33.153 30.300 0.272 0.000 1.207 164 R HN 0.590 nan 8.270 nan 0.000 0.463 165 F N 2.609 122.835 119.950 0.460 0.000 2.493 165 F HA 0.447 4.974 4.527 -0.000 0.000 0.329 165 F C -1.101 174.866 175.800 0.279 0.000 1.126 165 F CA -0.920 57.340 58.000 0.432 0.000 0.937 165 F CB 1.181 40.576 39.000 0.659 0.000 1.146 165 F HN 0.342 nan 8.300 nan 0.000 0.442 166 L N 6.030 127.035 121.223 -0.364 0.000 2.265 166 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 166 L C -0.472 176.159 176.870 -0.398 0.000 1.058 166 L CA -0.094 54.568 54.840 -0.298 0.000 0.809 166 L CB 0.820 42.755 42.059 -0.207 0.000 1.179 166 L HN 0.677 nan 8.230 nan 0.000 0.429 167 S N 4.279 119.830 115.700 -0.248 0.000 2.472 167 S HA 0.430 4.899 4.470 -0.000 0.000 0.303 167 S C 0.877 175.466 174.600 -0.018 0.000 1.099 167 S CA -0.730 57.438 58.200 -0.055 0.000 1.077 167 S CB 1.551 64.652 63.200 -0.165 0.000 1.031 167 S HN 0.837 nan 8.310 nan 0.000 0.487 168 R N 2.437 122.976 120.500 0.065 0.000 2.235 168 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 168 R C -0.143 176.209 176.300 0.086 0.000 1.059 168 R CA 0.401 56.525 56.100 0.040 0.000 0.997 168 R CB -0.394 29.921 30.300 0.026 0.000 0.884 168 R HN 0.800 nan 8.270 nan 0.000 0.462 169 Y N 1.981 122.257 120.300 -0.039 0.000 3.007 169 Y HA -0.281 4.269 4.550 -0.001 0.000 0.212 169 Y C -0.260 175.593 175.900 -0.078 0.000 1.180 169 Y CA 0.870 58.946 58.100 -0.039 0.000 1.076 169 Y CB -1.250 37.201 38.460 -0.014 0.000 1.254 169 Y HN 0.339 nan 8.280 nan 0.000 0.534 170 D N -1.303 119.040 120.400 -0.094 0.000 2.582 170 D HA 0.166 4.806 4.640 -0.000 0.000 0.246 170 D C 0.564 176.774 176.300 -0.150 0.000 1.334 170 D CA 0.167 54.081 54.000 -0.144 0.000 0.805 170 D CB -0.057 40.631 40.800 -0.186 0.000 1.087 170 D HN 0.405 nan 8.370 nan 0.000 0.499 171 K N -0.178 120.123 120.400 -0.165 0.000 3.341 171 K HA -0.168 4.152 4.320 -0.000 0.000 0.305 171 K C 0.068 176.634 176.600 -0.057 0.000 1.270 171 K CA 0.916 57.126 56.287 -0.129 0.000 0.897 171 K CB -1.948 30.476 32.500 -0.126 0.000 1.264 171 K HN 0.515 nan 8.250 nan 0.000 0.468 172 S N -0.756 114.927 115.700 -0.029 0.000 2.645 172 S HA 0.596 5.066 4.470 -0.000 0.000 0.266 172 S C 1.540 176.193 174.600 0.088 0.000 1.258 172 S CA -0.293 57.936 58.200 0.048 0.000 0.990 172 S CB 1.789 65.023 63.200 0.056 0.000 0.967 172 S HN 0.256 nan 8.310 nan 0.000 0.556 173 A N 1.043 123.968 122.820 0.174 0.000 1.972 173 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 173 A C 2.153 179.846 177.584 0.180 0.000 1.169 173 A CA 1.982 54.150 52.037 0.220 0.000 0.635 173 A CB -1.758 17.462 19.000 0.367 0.000 0.810 173 A HN 0.880 nan 8.150 nan 0.000 0.446 174 T N 0.307 114.974 114.554 0.188 0.000 2.777 174 T HA -0.137 4.212 4.350 -0.000 0.000 0.266 174 T C 1.998 176.719 174.700 0.034 0.000 1.040 174 T CA 1.465 63.622 62.100 0.095 0.000 1.141 174 T CB -0.378 68.619 68.868 0.215 0.000 0.868 174 T HN 0.642 nan 8.240 nan 0.000 0.444 175 N N 1.367 120.111 118.700 0.073 0.000 2.084 175 N HA -0.017 4.723 4.740 -0.000 0.000 0.190 175 N C 1.742 177.278 175.510 0.044 0.000 1.030 175 N CA 1.207 54.307 53.050 0.084 0.000 0.849 175 N CB -0.531 37.964 38.487 0.014 0.000 1.012 175 N HN 0.377 nan 8.380 nan 0.000 0.423 176 I N 0.108 120.678 120.570 -0.000 0.000 2.163 176 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 176 I C 2.324 178.423 176.117 -0.029 0.000 1.085 176 I CA 1.163 62.453 61.300 -0.017 0.000 1.347 176 I CB -0.253 37.748 38.000 0.002 0.000 1.044 176 I HN 0.186 nan 8.210 nan 0.000 0.408 177 K N 1.514 121.852 120.400 -0.104 0.000 2.009 177 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 177 K C 1.863 178.372 176.600 -0.153 0.000 1.049 177 K CA 2.185 58.332 56.287 -0.235 0.000 0.929 177 K CB -0.186 31.900 32.500 -0.690 0.000 0.714 177 K HN 0.510 nan 8.250 nan 0.000 0.440 178 E N -0.400 119.810 120.200 0.017 0.000 2.150 178 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 178 E C 1.868 178.649 176.600 0.301 0.000 0.985 178 E CA 1.166 57.688 56.400 0.202 0.000 0.814 178 E CB -0.499 29.596 29.700 0.659 0.000 0.752 178 E HN 0.289 nan 8.360 nan 0.000 0.466 179 A N 1.552 124.570 122.820 0.330 0.000 1.877 179 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 179 A C 2.129 179.914 177.584 0.334 0.000 1.186 179 A CA 1.691 53.981 52.037 0.422 0.000 0.620 179 A CB -0.548 18.476 19.000 0.041 0.000 0.822 179 A HN 0.297 nan 8.150 nan 0.000 0.443 180 E N -0.170 120.094 120.200 0.106 0.000 2.077 180 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 180 E C 1.996 178.553 176.600 -0.071 0.000 0.989 180 E CA 1.171 57.587 56.400 0.027 0.000 0.800 180 E CB -0.338 29.340 29.700 -0.036 0.000 0.746 180 E HN 0.614 nan 8.360 nan 0.000 0.452 181 L N -0.532 120.531 121.223 -0.266 0.000 2.042 181 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 181 L C 2.289 178.854 176.870 -0.509 0.000 1.076 181 L CA 1.350 55.804 54.840 -0.642 0.000 0.749 181 L CB -0.403 40.811 42.059 -1.408 0.000 0.893 181 L HN 0.285 nan 8.230 nan 0.000 0.432 182 W N -0.202 121.054 121.300 -0.073 0.000 2.381 182 W HA -0.154 4.505 4.660 -0.001 0.000 0.301 182 W C 2.410 178.912 176.519 -0.028 0.000 1.205 182 W CA 0.360 57.748 57.345 0.071 0.000 1.285 182 W CB -0.216 29.337 29.460 0.156 0.000 1.133 182 W HN 0.009 nan 8.180 nan 0.000 0.521 183 L N 0.429 121.788 121.223 0.226 0.000 2.131 183 L HA -0.233 4.106 4.340 -0.000 0.000 0.210 183 L C 2.677 179.561 176.870 0.024 0.000 1.092 183 L CA 1.561 56.462 54.840 0.103 0.000 0.759 183 L CB -1.028 41.115 42.059 0.140 0.000 0.903 183 L HN 0.024 nan 8.230 nan 0.000 0.435 184 S N 0.625 116.311 115.700 -0.024 0.000 2.442 184 S HA -0.144 4.325 4.470 -0.000 0.000 0.236 184 S C 1.544 176.111 174.600 -0.055 0.000 1.007 184 S CA 1.007 59.169 58.200 -0.063 0.000 0.965 184 S CB -0.643 62.482 63.200 -0.126 0.000 0.773 184 S HN 0.635 nan 8.310 nan 0.000 0.504 185 I N -3.002 117.548 120.570 -0.034 0.000 3.889 185 I HA 0.618 4.788 4.170 -0.000 0.000 0.332 185 I C 1.062 177.151 176.117 -0.047 0.000 1.493 185 I CA -0.134 61.148 61.300 -0.031 0.000 1.158 185 I CB -0.383 37.614 38.000 -0.004 0.000 1.117 185 I HN 0.262 nan 8.210 nan 0.000 0.411 186 G N 1.338 110.114 108.800 -0.041 0.000 2.198 186 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.257 186 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.257 186 G C -0.154 174.684 174.900 -0.104 0.000 1.042 186 G CA -0.019 45.042 45.100 -0.066 0.000 0.791 186 G HN 0.532 nan 8.290 nan 0.000 0.502 187 Q N -0.986 118.763 119.800 -0.085 0.000 2.377 187 Q HA 0.669 5.009 4.340 -0.000 0.000 0.271 187 Q C -0.205 175.606 176.000 -0.316 0.000 1.077 187 Q CA -0.732 54.975 55.803 -0.161 0.000 0.820 187 Q CB 2.579 31.280 28.738 -0.061 0.000 1.347 187 Q HN 0.444 nan 8.270 nan 0.000 0.444 188 V N 2.962 122.540 119.914 -0.559 0.000 2.384 188 V HA 0.155 4.274 4.120 -0.000 0.000 0.257 188 V C -1.883 173.434 176.094 -1.295 0.000 0.969 188 V CA -1.162 60.469 62.300 -1.114 0.000 0.910 188 V CB 1.129 32.468 31.823 -0.806 0.000 1.150 188 V HN 0.526 nan 8.190 nan 0.000 0.481 189 P HA -0.187 nan 4.420 nan 0.000 0.216 189 P C 1.405 177.919 177.300 -1.310 0.000 1.154 189 P CA 1.959 64.208 63.100 -1.418 0.000 0.865 189 P CB 0.034 30.593 31.700 -1.901 0.000 0.789 190 W N -0.770 120.015 121.300 -0.858 0.000 2.800 190 W HA 0.435 5.095 4.660 -0.000 0.000 0.249 190 W C 0.561 177.045 176.519 -0.058 0.000 1.294 190 W CA 0.073 57.199 57.345 -0.366 0.000 1.402 190 W CB -1.194 28.324 29.460 0.096 0.000 1.126 190 W HN -0.132 nan 8.180 nan 0.000 0.652 191 A N 1.724 124.266 122.820 -0.463 0.000 2.271 191 A HA 0.517 4.837 4.320 -0.000 0.000 0.288 191 A C 0.783 178.308 177.584 -0.099 0.000 1.094 191 A CA 0.032 51.969 52.037 -0.167 0.000 0.828 191 A CB -0.149 18.684 19.000 -0.278 0.000 1.091 191 A HN 0.300 nan 8.150 nan 0.000 0.493 192 T N -1.092 113.459 114.554 -0.006 0.000 2.946 192 T HA 0.407 4.756 4.350 -0.000 0.000 0.312 192 T C 0.602 175.278 174.700 -0.040 0.000 1.066 192 T CA 0.564 62.670 62.100 0.011 0.000 1.138 192 T CB 0.478 69.359 68.868 0.021 0.000 1.014 192 T HN 2.452 nan 8.240 nan 0.000 0.544 193 A N 1.122 123.935 122.820 -0.011 0.000 3.669 193 A HA -0.118 4.202 4.320 -0.000 0.000 0.233 193 A C 0.007 177.545 177.584 -0.078 0.000 1.284 193 A CA -0.148 51.868 52.037 -0.034 0.000 0.821 193 A CB -2.719 16.246 19.000 -0.060 0.000 0.998 193 A HN 1.336 nan 8.150 nan 0.000 0.536 194 Y N 1.487 121.707 120.300 -0.133 0.000 2.805 194 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 194 Y C 0.846 176.592 175.900 -0.256 0.000 1.241 194 Y CA 1.585 59.575 58.100 -0.184 0.000 1.546 194 Y CB 0.492 38.883 38.460 -0.115 0.000 1.248 194 Y HN 0.611 nan 8.280 nan 0.000 0.559 195 S N 4.792 119.923 115.700 -0.949 0.000 2.416 195 S HA -0.001 4.469 4.470 -0.000 0.000 0.302 195 S C 1.318 175.384 174.600 -0.889 0.000 1.120 195 S CA 0.010 57.606 58.200 -1.007 0.000 1.067 195 S CB 0.318 62.523 63.200 -1.658 0.000 1.057 195 S HN 0.877 nan 8.310 nan 0.000 0.518 196 T N 0.074 114.473 114.554 -0.259 0.000 2.977 196 T HA -0.119 4.231 4.350 -0.000 0.000 0.271 196 T C 1.462 176.202 174.700 0.067 0.000 1.105 196 T CA 0.560 62.701 62.100 0.069 0.000 1.116 196 T CB -0.413 68.524 68.868 0.115 0.000 0.878 196 T HN 0.898 nan 8.240 nan 0.000 0.509 197 W N -0.149 121.188 121.300 0.061 0.000 2.905 197 W HA 0.255 4.915 4.660 -0.001 0.000 0.251 197 W C 0.245 176.864 176.519 0.167 0.000 1.305 197 W CA -0.954 56.438 57.345 0.079 0.000 1.465 197 W CB -0.621 28.849 29.460 0.017 0.000 1.122 197 W HN 0.146 nan 8.180 nan 0.000 0.659 198 Y N 3.613 123.698 120.300 -0.358 0.000 2.613 198 Y HA 0.172 4.722 4.550 -0.000 0.000 0.354 198 Y C 0.354 176.334 175.900 0.133 0.000 1.063 198 Y CA -0.745 57.237 58.100 -0.197 0.000 1.384 198 Y CB -0.800 37.206 38.460 -0.756 0.000 1.199 198 Y HN 0.005 nan 8.280 nan 0.000 0.517 199 H N 6.324 125.395 119.070 0.001 0.000 2.800 199 H HA 0.183 4.739 4.556 -0.001 0.000 0.291 199 H C -0.622 174.646 175.328 -0.101 0.000 1.076 199 H CA -0.562 55.485 56.048 -0.002 0.000 1.452 199 H CB 0.592 30.386 29.762 0.054 0.000 1.461 199 H HN 0.696 nan 8.280 nan 0.000 0.488 200 Q N 5.227 124.968 119.800 -0.098 0.000 2.337 200 Q HA 0.033 4.372 4.340 -0.000 0.000 0.255 200 Q C -1.357 174.497 176.000 -0.243 0.000 0.997 200 Q CA -0.254 55.410 55.803 -0.231 0.000 0.925 200 Q CB 0.784 29.378 28.738 -0.240 0.000 1.212 200 Q HN 0.556 nan 8.270 nan 0.000 0.436 201 Y N 4.135 124.174 120.300 -0.435 0.000 2.749 201 Y HA 0.330 4.880 4.550 -0.001 0.000 0.343 201 Y C -0.762 175.052 175.900 -0.144 0.000 1.015 201 Y CA -0.811 57.101 58.100 -0.314 0.000 1.270 201 Y CB 0.454 38.655 38.460 -0.431 0.000 1.097 201 Y HN 0.548 nan 8.280 nan 0.000 0.571 202 I N 6.430 126.819 120.570 -0.301 0.000 2.455 202 I HA 0.132 4.302 4.170 -0.000 0.000 0.303 202 I C 0.223 176.154 176.117 -0.310 0.000 1.180 202 I CA 0.464 61.628 61.300 -0.226 0.000 1.469 202 I CB -0.708 37.215 38.000 -0.128 0.000 1.480 202 I HN 0.618 nan 8.210 nan 0.000 0.669 203 T N 0.792 115.188 114.554 -0.263 0.000 2.731 203 T HA 0.522 4.872 4.350 -0.000 0.000 0.300 203 T C -0.332 174.263 174.700 -0.174 0.000 1.283 203 T CA -0.811 61.175 62.100 -0.191 0.000 1.005 203 T CB 1.221 70.024 68.868 -0.108 0.000 1.420 203 T HN 0.010 nan 8.240 nan 0.000 0.503 204 F N 1.428 121.426 119.950 0.082 0.000 2.399 204 F HA 0.425 4.952 4.527 -0.000 0.000 0.313 204 F C -1.121 174.772 175.800 0.154 0.000 1.202 204 F CA -1.624 56.452 58.000 0.127 0.000 1.192 204 F CB 0.154 39.241 39.000 0.145 0.000 1.256 204 F HN 0.413 nan 8.300 nan 0.000 0.558 205 P HA -0.276 nan 4.420 nan 0.000 0.216 205 P C 1.805 179.246 177.300 0.235 0.000 1.167 205 P CA 2.171 65.435 63.100 0.274 0.000 0.933 205 P CB 0.048 31.920 31.700 0.286 0.000 0.793 206 I N -1.635 119.077 120.570 0.237 0.000 2.127 206 I HA -0.318 3.851 4.170 -0.000 0.000 0.241 206 I C 2.415 178.639 176.117 0.178 0.000 1.075 206 I CA 1.697 63.106 61.300 0.181 0.000 1.334 206 I CB -0.783 37.315 38.000 0.163 0.000 1.040 206 I HN -0.048 nan 8.210 nan 0.000 0.405 207 Q N 0.856 120.789 119.800 0.223 0.000 2.135 207 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 207 Q C 2.334 178.514 176.000 0.301 0.000 0.981 207 Q CA 1.961 57.918 55.803 0.256 0.000 0.856 207 Q CB -0.557 28.354 28.738 0.288 0.000 0.902 207 Q HN 0.570 nan 8.270 nan 0.000 0.425 208 A N 0.450 123.447 122.820 0.296 0.000 1.877 208 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 208 A C 2.030 179.667 177.584 0.088 0.000 1.186 208 A CA 1.407 53.600 52.037 0.261 0.000 0.620 208 A CB -0.739 18.389 19.000 0.213 0.000 0.822 208 A HN 0.372 nan 8.150 nan 0.000 0.443 209 L N -0.244 121.042 121.223 0.105 0.000 2.093 209 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 209 L C 2.384 179.273 176.870 0.031 0.000 1.085 209 L CA 2.752 57.635 54.840 0.073 0.000 0.755 209 L CB -1.063 41.065 42.059 0.115 0.000 0.904 209 L HN 0.362 nan 8.230 nan 0.000 0.435 210 T N -0.008 114.570 114.554 0.039 0.000 2.684 210 T HA -0.179 4.170 4.350 -0.000 0.000 0.267 210 T C 1.920 176.587 174.700 -0.055 0.000 1.036 210 T CA 1.491 63.597 62.100 0.010 0.000 1.148 210 T CB -0.561 68.331 68.868 0.041 0.000 0.863 210 T HN 0.545 nan 8.240 nan 0.000 0.436 211 A N 1.478 124.211 122.820 -0.145 0.000 1.877 211 A HA 0.124 4.443 4.320 -0.000 0.000 0.216 211 A C 2.665 180.118 177.584 -0.218 0.000 1.186 211 A CA 1.931 53.767 52.037 -0.334 0.000 0.620 211 A CB -1.184 17.184 19.000 -1.052 0.000 0.822 211 A HN 0.511 nan 8.150 nan 0.000 0.443 212 A N -0.055 122.670 122.820 -0.159 0.000 1.908 212 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 212 A C 2.126 179.675 177.584 -0.059 0.000 1.181 212 A CA 1.630 53.615 52.037 -0.087 0.000 0.627 212 A CB -0.629 18.329 19.000 -0.069 0.000 0.818 212 A HN 0.529 nan 8.150 nan 0.000 0.445 213 I N -0.505 120.039 120.570 -0.043 0.000 2.202 213 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 213 I C 2.350 178.444 176.117 -0.038 0.000 1.091 213 I CA 1.053 62.336 61.300 -0.029 0.000 1.368 213 I CB -0.406 37.590 38.000 -0.005 0.000 1.058 213 I HN 0.271 nan 8.210 nan 0.000 0.410 214 L N 0.305 121.501 121.223 -0.044 0.000 2.083 214 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 214 L C 2.246 179.089 176.870 -0.044 0.000 1.083 214 L CA 1.306 56.122 54.840 -0.041 0.000 0.752 214 L CB -0.425 41.608 42.059 -0.043 0.000 0.899 214 L HN 0.282 nan 8.230 nan 0.000 0.433 215 L N -0.721 120.468 121.223 -0.057 0.000 2.599 215 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 215 L C 0.441 177.287 176.870 -0.039 0.000 1.141 215 L CA -0.033 54.776 54.840 -0.051 0.000 0.877 215 L CB -0.224 41.798 42.059 -0.062 0.000 1.009 215 L HN 0.215 nan 8.230 nan 0.000 0.447 216 R N 1.086 121.558 120.500 -0.046 0.000 3.205 216 R HA -0.166 4.174 4.340 -0.000 0.000 0.249 216 R C -0.538 175.719 176.300 -0.072 0.000 0.937 216 R CA 0.491 56.553 56.100 -0.062 0.000 0.641 216 R CB -1.860 28.412 30.300 -0.047 0.000 1.114 216 R HN 0.506 nan 8.270 nan 0.000 0.451 217 E N -0.157 120.006 120.200 -0.062 0.000 2.299 217 E HA 0.366 4.715 4.350 -0.000 0.000 0.265 217 E C -0.731 175.834 176.600 -0.059 0.000 0.911 217 E CA -1.005 55.394 56.400 -0.002 0.000 0.789 217 E CB 1.062 30.807 29.700 0.076 0.000 1.246 217 E HN 0.075 nan 8.360 nan 0.000 0.427 218 Y N 0.320 120.647 120.300 0.046 0.000 2.307 218 Y HA 0.417 4.967 4.550 -0.000 0.000 0.324 218 Y C 0.714 176.506 175.900 -0.181 0.000 1.238 218 Y CA 0.237 58.366 58.100 0.049 0.000 1.280 218 Y CB 1.826 40.372 38.460 0.143 0.000 1.248 218 Y HN 0.356 nan 8.280 nan 0.000 0.508 219 T N 2.557 117.100 114.554 -0.018 0.000 2.786 219 T HA 0.445 4.794 4.350 -0.000 0.000 0.316 219 T C -1.861 172.869 174.700 0.051 0.000 1.503 219 T CA -0.706 61.174 62.100 -0.366 0.000 1.019 219 T CB 0.716 69.432 68.868 -0.254 0.000 1.415 219 T HN 0.339 nan 8.240 nan 0.000 0.496 220 I N 3.280 123.926 120.570 0.128 0.000 2.321 220 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 220 I C 0.774 177.038 176.117 0.244 0.000 0.998 220 I CA -0.034 61.444 61.300 0.296 0.000 1.227 220 I CB 1.015 39.231 38.000 0.360 0.000 1.368 220 I HN 0.776 nan 8.210 nan 0.000 0.466 221 T N 5.473 120.208 114.554 0.301 0.000 2.626 221 T HA 0.489 4.839 4.350 -0.000 0.000 0.279 221 T C -1.448 173.495 174.700 0.405 0.000 0.983 221 T CA -0.574 61.712 62.100 0.311 0.000 1.059 221 T CB 1.844 70.850 68.868 0.230 0.000 1.396 221 T HN 0.694 nan 8.240 nan 0.000 0.519 222 D N 0.105 120.695 120.400 0.318 0.000 2.490 222 D HA 0.223 4.862 4.640 -0.000 0.000 0.232 222 D C 0.248 176.726 176.300 0.297 0.000 1.053 222 D CA -0.592 53.573 54.000 0.276 0.000 0.914 222 D CB 1.297 42.178 40.800 0.135 0.000 1.431 222 D HN 0.452 nan 8.370 nan 0.000 0.483 223 Y N 1.454 121.854 120.300 0.167 0.000 2.165 223 Y HA -0.073 4.476 4.550 -0.001 0.000 0.286 223 Y C 2.440 178.415 175.900 0.125 0.000 1.155 223 Y CA 2.428 60.614 58.100 0.143 0.000 1.164 223 Y CB -0.611 37.906 38.460 0.095 0.000 0.978 223 Y HN 0.655 nan 8.280 nan 0.000 0.513 224 G N -1.713 107.143 108.800 0.093 0.000 2.442 224 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 224 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 224 G C 1.680 176.596 174.900 0.026 0.000 1.141 224 G CA 1.527 46.584 45.100 -0.073 0.000 0.763 224 G HN 0.423 nan 8.290 nan 0.000 0.554 225 T N -0.329 114.302 114.554 0.128 0.000 2.857 225 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 225 T C 1.953 176.704 174.700 0.085 0.000 1.048 225 T CA 1.084 63.262 62.100 0.131 0.000 1.139 225 T CB -0.291 68.688 68.868 0.184 0.000 0.874 225 T HN 0.364 nan 8.240 nan 0.000 0.455 226 Y N 1.930 122.199 120.300 -0.052 0.000 2.207 226 Y HA -0.027 4.523 4.550 -0.000 0.000 0.287 226 Y C 1.730 177.522 175.900 -0.180 0.000 1.156 226 Y CA 1.093 59.134 58.100 -0.099 0.000 1.182 226 Y CB -0.491 37.904 38.460 -0.109 0.000 0.979 226 Y HN 0.146 nan 8.280 nan 0.000 0.521 227 L N -0.744 120.284 121.223 -0.325 0.000 2.554 227 L HA -0.024 4.315 4.340 -0.000 0.000 0.226 227 L C 1.744 178.461 176.870 -0.255 0.000 1.137 227 L CA 0.697 55.297 54.840 -0.401 0.000 0.863 227 L CB -0.297 41.514 42.059 -0.413 0.000 0.985 227 L HN 0.084 nan 8.230 nan 0.000 0.451 228 S N 0.146 115.753 115.700 -0.155 0.000 2.575 228 S HA 0.242 4.712 4.470 -0.000 0.000 0.215 228 S C 0.711 175.266 174.600 -0.074 0.000 0.966 228 S CA -0.186 57.969 58.200 -0.076 0.000 0.911 228 S CB -0.083 63.124 63.200 0.012 0.000 0.780 228 S HN 0.327 nan 8.310 nan 0.000 0.514 229 I N -0.979 119.514 120.570 -0.128 0.000 2.707 229 I HA 0.601 4.771 4.170 -0.000 0.000 0.309 229 I C -3.096 172.930 176.117 -0.150 0.000 1.001 229 I CA -3.146 58.091 61.300 -0.105 0.000 1.129 229 I CB 0.701 38.648 38.000 -0.087 0.000 1.308 229 I HN -0.281 nan 8.210 nan 0.000 0.466 230 P HA 0.075 nan 4.420 nan 0.000 0.268 230 P C 0.294 177.513 177.300 -0.135 0.000 1.208 230 P CA -0.226 62.811 63.100 -0.105 0.000 0.777 230 P CB 0.596 32.257 31.700 -0.064 0.000 0.875 231 R N 2.272 122.695 120.500 -0.128 0.000 2.105 231 R HA -0.131 4.208 4.340 -0.000 0.000 0.239 231 R C 2.123 178.372 176.300 -0.085 0.000 1.135 231 R CA 2.118 58.143 56.100 -0.125 0.000 0.967 231 R CB -1.170 29.072 30.300 -0.095 0.000 0.861 231 R HN 0.685 nan 8.270 nan 0.000 0.442 232 G N 1.168 109.930 108.800 -0.063 0.000 2.450 232 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 232 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 232 G C 1.436 176.313 174.900 -0.039 0.000 1.130 232 G CA 0.474 45.548 45.100 -0.042 0.000 0.760 232 G HN 0.295 nan 8.290 nan 0.000 0.557 233 L N -0.318 120.874 121.223 -0.051 0.000 2.095 233 L HA 0.075 4.415 4.340 -0.000 0.000 0.204 233 L C 3.164 180.015 176.870 -0.032 0.000 1.080 233 L CA 0.691 55.507 54.840 -0.039 0.000 0.759 233 L CB -0.184 41.849 42.059 -0.043 0.000 0.914 233 L HN 0.200 nan 8.230 nan 0.000 0.439 234 R N -0.173 120.283 120.500 -0.072 0.000 2.120 234 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 234 R C 1.486 177.811 176.300 0.043 0.000 1.123 234 R CA 1.394 57.479 56.100 -0.026 0.000 0.975 234 R CB -0.316 29.859 30.300 -0.209 0.000 0.866 234 R HN 0.407 nan 8.270 nan 0.000 0.446 235 D N 0.715 121.117 120.400 0.002 0.000 2.350 235 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 235 D C 0.625 176.930 176.300 0.008 0.000 0.968 235 D CA 0.963 54.968 54.000 0.009 0.000 0.894 235 D CB 0.143 40.939 40.800 -0.006 0.000 0.909 235 D HN 0.380 nan 8.370 nan 0.000 0.520 239 I N 4.008 124.347 120.570 -0.384 0.000 2.322 239 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 239 I C 0.227 176.151 176.117 -0.321 0.000 1.060 239 I CA 0.039 61.172 61.300 -0.277 0.000 1.309 239 I CB 0.731 38.589 38.000 -0.236 0.000 1.415 239 I HN 0.686 nan 8.210 nan 0.000 0.492 240 Y N 4.477 124.817 120.300 0.066 0.000 2.503 240 Y HA 0.180 4.730 4.550 -0.000 0.000 0.278 240 Y C 0.801 176.747 175.900 0.076 0.000 1.111 240 Y CA 0.148 58.300 58.100 0.087 0.000 1.270 240 Y CB 0.250 38.797 38.460 0.145 0.000 1.063 240 Y HN 0.429 nan 8.280 nan 0.000 0.548 241 K N 0.128 120.641 120.400 0.188 0.000 2.569 241 K HA 0.306 4.626 4.320 -0.000 0.000 0.259 241 K C -1.789 174.882 176.600 0.118 0.000 0.932 241 K CA -0.698 55.675 56.287 0.144 0.000 0.833 241 K CB 1.506 34.112 32.500 0.177 0.000 1.340 241 K HN -0.134 nan 8.250 nan 0.000 0.429 242 K N 2.193 122.639 120.400 0.076 0.000 2.471 242 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 242 K C -0.438 176.212 176.600 0.085 0.000 0.938 242 K CA -0.853 55.472 56.287 0.063 0.000 0.796 242 K CB 1.546 34.019 32.500 -0.045 0.000 1.161 242 K HN 0.749 nan 8.250 nan 0.000 0.425 243 G N 2.415 111.318 108.800 0.170 0.000 2.380 243 G HA2 0.092 4.052 3.960 -0.000 0.000 0.242 243 G HA3 0.092 4.052 3.960 -0.000 0.000 0.242 243 G C 0.345 175.379 174.900 0.223 0.000 1.298 243 G CA 0.019 45.249 45.100 0.216 0.000 0.878 243 G HN 0.709 nan 8.290 nan 0.000 0.542 244 T N -0.376 114.286 114.554 0.180 0.000 2.920 244 T HA 0.276 4.626 4.350 -0.000 0.000 0.292 244 T C 1.053 175.897 174.700 0.240 0.000 1.093 244 T CA -0.790 61.395 62.100 0.143 0.000 0.944 244 T CB 1.091 69.999 68.868 0.066 0.000 1.605 244 T HN 0.254 nan 8.240 nan 0.000 0.590 245 N N 0.602 119.402 118.700 0.167 0.000 2.280 245 N HA 0.103 4.843 4.740 -0.000 0.000 0.192 245 N C -0.602 174.970 175.510 0.104 0.000 1.109 245 N CA -0.004 53.141 53.050 0.159 0.000 0.855 245 N CB -0.143 38.427 38.487 0.137 0.000 0.974 245 N HN 0.543 nan 8.380 nan 0.000 0.482 246 D N 0.852 121.305 120.400 0.090 0.000 2.472 246 D HA 0.002 4.642 4.640 -0.000 0.000 0.248 246 D C 1.142 177.491 176.300 0.081 0.000 1.174 246 D CA 0.057 54.099 54.000 0.070 0.000 0.883 246 D CB 1.192 42.028 40.800 0.059 0.000 1.149 246 D HN 0.133 nan 8.370 nan 0.000 0.488 247 A N 3.758 126.624 122.820 0.077 0.000 2.042 247 A HA -0.205 4.115 4.320 -0.000 0.000 0.222 247 A C 1.292 178.922 177.584 0.078 0.000 1.167 247 A CA 1.345 53.436 52.037 0.090 0.000 0.649 247 A CB 0.096 19.146 19.000 0.084 0.000 0.809 247 A HN 0.467 nan 8.150 nan 0.000 0.457 248 D N -0.248 120.189 120.400 0.062 0.000 2.368 248 D HA 0.059 4.699 4.640 -0.000 0.000 0.218 248 D C -0.307 176.024 176.300 0.052 0.000 1.112 248 D CA -0.133 53.897 54.000 0.049 0.000 0.834 248 D CB 0.030 40.851 40.800 0.035 0.000 0.953 248 D HN 0.355 nan 8.370 nan 0.000 0.505 249 D N 1.438 121.879 120.400 0.069 0.000 2.371 249 D HA 0.039 4.678 4.640 -0.000 0.000 0.256 249 D C -1.522 174.830 176.300 0.085 0.000 1.193 249 D CA -1.743 52.303 54.000 0.077 0.000 0.881 249 D CB 2.120 42.980 40.800 0.101 0.000 1.143 249 D HN -0.102 nan 8.370 nan 0.000 0.473 250 P HA -0.067 nan 4.420 nan 0.000 0.219 250 P C 1.149 178.519 177.300 0.116 0.000 1.146 250 P CA 0.854 63.983 63.100 0.048 0.000 0.808 250 P CB 0.242 31.935 31.700 -0.013 0.000 0.779 251 L N -1.901 119.421 121.223 0.166 0.000 2.611 251 L HA 0.119 4.459 4.340 -0.000 0.000 0.229 251 L C 0.816 177.886 176.870 0.334 0.000 1.137 251 L CA -0.622 54.397 54.840 0.300 0.000 0.901 251 L CB -0.310 41.907 42.059 0.264 0.000 1.098 251 L HN 0.045 nan 8.230 nan 0.000 0.456 252 L N 0.763 122.119 121.223 0.223 0.000 2.426 252 L HA 0.150 4.490 4.340 -0.000 0.000 0.271 252 L C 0.201 177.135 176.870 0.105 0.000 1.169 252 L CA 0.505 55.418 54.840 0.121 0.000 0.836 252 L CB 0.482 42.605 42.059 0.107 0.000 1.112 252 L HN -0.017 nan 8.230 nan 0.000 0.465 253 N N 5.433 124.071 118.700 -0.103 0.000 2.841 253 N HA 0.382 5.122 4.740 -0.000 0.000 0.257 253 N C -2.784 172.697 175.510 -0.048 0.000 1.396 253 N CA -2.013 50.936 53.050 -0.169 0.000 0.823 253 N CB 0.659 38.654 38.487 -0.820 0.000 1.162 253 N HN 0.358 nan 8.380 nan 0.000 0.503 254 P HA 0.124 nan 4.420 nan 0.000 0.266 254 P C -1.041 176.226 177.300 -0.055 0.000 1.195 254 P CA -0.169 62.926 63.100 -0.008 0.000 0.768 254 P CB 1.016 32.678 31.700 -0.064 0.000 0.838 255 A N 3.208 125.838 122.820 -0.316 0.000 2.311 255 A HA 0.565 4.884 4.320 -0.000 0.000 0.306 255 A C -0.905 176.330 177.584 -0.582 0.000 1.189 255 A CA -0.498 51.166 52.037 -0.620 0.000 0.791 255 A CB 0.418 18.596 19.000 -1.370 0.000 1.172 255 A HN 0.613 nan 8.150 nan 0.000 0.481 256 H N 0.549 119.322 119.070 -0.496 0.000 2.573 256 H HA 0.636 5.192 4.556 -0.000 0.000 0.351 256 H C -0.705 174.504 175.328 -0.199 0.000 1.163 256 H CA -0.575 55.288 56.048 -0.307 0.000 1.205 256 H CB 1.757 31.349 29.762 -0.282 0.000 1.605 256 H HN 0.641 nan 8.280 nan 0.000 0.525 257 L N 2.717 123.978 121.223 0.064 0.000 2.295 257 L HA 0.467 4.807 4.340 -0.000 0.000 0.285 257 L C -1.514 175.482 176.870 0.210 0.000 1.035 257 L CA -0.235 54.684 54.840 0.133 0.000 0.806 257 L CB 0.432 42.590 42.059 0.164 0.000 1.214 257 L HN 0.485 nan 8.230 nan 0.000 0.426 258 L N 5.572 126.889 121.223 0.157 0.000 2.346 258 L HA 0.585 4.924 4.340 -0.000 0.000 0.276 258 L C -0.765 176.207 176.870 0.170 0.000 1.006 258 L CA -1.012 53.912 54.840 0.139 0.000 0.817 258 L CB 2.045 44.143 42.059 0.065 0.000 1.272 258 L HN 0.296 nan 8.230 nan 0.000 0.421 259 V N 1.702 121.726 119.914 0.183 0.000 2.407 259 V HA 0.358 4.477 4.120 -0.000 0.000 0.278 259 V C 0.772 176.933 176.094 0.112 0.000 1.037 259 V CA -0.531 61.869 62.300 0.166 0.000 0.900 259 V CB 1.496 33.439 31.823 0.201 0.000 0.983 259 V HN 0.888 nan 8.190 nan 0.000 0.459 260 G N 3.585 112.442 108.800 0.096 0.000 2.335 260 G HA2 0.339 4.299 3.960 -0.000 0.000 0.268 260 G HA3 0.339 4.299 3.960 -0.000 0.000 0.268 260 G C 1.101 176.038 174.900 0.061 0.000 1.228 260 G CA 0.300 45.443 45.100 0.071 0.000 0.968 260 G HN 1.100 nan 8.290 nan 0.000 0.459 261 A N 3.727 126.578 122.820 0.052 0.000 1.958 261 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 261 A C 2.038 179.644 177.584 0.038 0.000 1.178 261 A CA 1.070 53.133 52.037 0.044 0.000 0.642 261 A CB -0.027 18.995 19.000 0.037 0.000 0.816 261 A HN 0.455 nan 8.150 nan 0.000 0.453 262 R N -0.599 119.921 120.500 0.033 0.000 2.935 262 R HA 0.461 4.801 4.340 -0.000 0.000 0.354 262 R C -0.262 176.052 176.300 0.024 0.000 1.206 262 R CA 0.208 56.323 56.100 0.025 0.000 1.082 262 R CB -0.838 29.472 30.300 0.017 0.000 1.431 262 R HN 0.371 nan 8.270 nan 0.000 0.582 263 A N 1.283 124.124 122.820 0.034 0.000 2.354 263 A HA 0.214 4.534 4.320 -0.000 0.000 0.281 263 A C 0.453 178.055 177.584 0.031 0.000 1.174 263 A CA -0.259 51.800 52.037 0.036 0.000 0.828 263 A CB 0.492 19.525 19.000 0.055 0.000 1.099 263 A HN 0.190 nan 8.150 nan 0.000 0.516 264 K N 2.548 122.961 120.400 0.022 0.000 2.414 264 K HA 0.013 4.333 4.320 -0.000 0.000 0.272 264 K C -0.178 176.441 176.600 0.031 0.000 0.993 264 K CA 0.117 56.415 56.287 0.020 0.000 0.964 264 K CB 0.091 32.598 32.500 0.012 0.000 0.925 264 K HN 0.844 nan 8.250 nan 0.000 0.487 265 N N 1.138 119.855 118.700 0.027 0.000 2.738 265 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 265 N C 0.147 175.685 175.510 0.047 0.000 1.047 265 N CA 0.897 53.967 53.050 0.032 0.000 0.707 265 N CB -1.633 36.881 38.487 0.045 0.000 0.937 265 N HN 0.664 nan 8.380 nan 0.000 0.545 266 A N -0.367 122.479 122.820 0.044 0.000 2.014 266 A HA -0.057 4.262 4.320 -0.000 0.000 0.218 266 A C 1.178 178.801 177.584 0.064 0.000 1.163 266 A CA 0.790 52.861 52.037 0.058 0.000 0.652 266 A CB 0.063 19.094 19.000 0.051 0.000 0.808 266 A HN 0.540 nan 8.150 nan 0.000 0.449 270 K N 0.560 121.028 120.400 0.113 0.000 2.026 270 K HA -0.166 4.153 4.320 -0.000 0.000 0.208 270 K C 1.604 178.240 176.600 0.060 0.000 1.048 270 K CA 1.777 58.108 56.287 0.074 0.000 0.929 270 K CB -0.138 32.413 32.500 0.083 0.000 0.713 270 K HN 0.429 nan 8.250 nan 0.000 0.439 271 E N 0.227 120.514 120.200 0.144 0.000 2.085 271 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 271 E C 1.868 178.605 176.600 0.228 0.000 0.994 271 E CA 1.106 57.644 56.400 0.230 0.000 0.801 271 E CB -0.369 29.535 29.700 0.340 0.000 0.743 271 E HN 0.343 nan 8.360 nan 0.000 0.453 272 F N 1.639 121.514 119.950 -0.125 0.000 2.075 272 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 272 F C 2.337 178.017 175.800 -0.201 0.000 1.113 272 F CA 1.467 59.127 58.000 -0.567 0.000 1.218 272 F CB -0.630 37.986 39.000 -0.639 0.000 0.984 272 F HN -0.026 nan 8.300 nan 0.000 0.472 273 A N 0.689 123.316 122.820 -0.321 0.000 1.892 273 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 273 A C 2.299 179.522 177.584 -0.601 0.000 1.188 273 A CA 1.944 53.589 52.037 -0.653 0.000 0.631 273 A CB -0.687 17.718 19.000 -0.991 0.000 0.822 273 A HN 0.317 nan 8.150 nan 0.000 0.447 274 K N -1.374 118.817 120.400 -0.348 0.000 2.026 274 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 274 K C 1.716 178.264 176.600 -0.088 0.000 1.048 274 K CA 1.526 57.711 56.287 -0.170 0.000 0.929 274 K CB -0.755 31.730 32.500 -0.025 0.000 0.713 274 K HN 0.793 nan 8.250 nan 0.000 0.439 275 W N 1.717 122.897 121.300 -0.201 0.000 2.338 275 W HA -0.214 4.446 4.660 -0.001 0.000 0.304 275 W C 1.901 178.268 176.519 -0.252 0.000 1.212 275 W CA 1.118 58.386 57.345 -0.129 0.000 1.264 275 W CB -0.388 29.082 29.460 0.017 0.000 1.142 275 W HN 0.055 nan 8.180 nan 0.000 0.512 276 L N 1.011 121.991 121.223 -0.405 0.000 2.083 276 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 276 L C 2.404 179.007 176.870 -0.444 0.000 1.083 276 L CA 2.429 56.904 54.840 -0.610 0.000 0.752 276 L CB -0.999 40.655 42.059 -0.676 0.000 0.899 276 L HN 0.121 nan 8.230 nan 0.000 0.433 277 V N -3.396 116.330 119.914 -0.314 0.000 3.649 277 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 277 V C 1.006 176.991 176.094 -0.180 0.000 1.281 277 V CA 0.196 62.381 62.300 -0.193 0.000 1.143 277 V CB -1.093 30.679 31.823 -0.084 0.000 0.892 277 V HN 0.459 nan 8.190 nan 0.000 0.441 278 S N 0.560 116.123 115.700 -0.228 0.000 2.580 278 S HA 0.356 4.825 4.470 -0.000 0.000 0.274 278 S C 0.539 175.027 174.600 -0.186 0.000 1.329 278 S CA -0.436 57.659 58.200 -0.175 0.000 1.036 278 S CB 1.226 64.337 63.200 -0.149 0.000 0.919 278 S HN 0.361 nan 8.310 nan 0.000 0.515 279 K N 1.058 121.387 120.400 -0.118 0.000 2.585 279 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 279 K C 0.939 177.479 176.600 -0.100 0.000 1.037 279 K CA 1.039 57.269 56.287 -0.095 0.000 0.964 279 K CB -0.182 32.287 32.500 -0.053 0.000 0.787 279 K HN 0.778 nan 8.250 nan 0.000 0.488 280 E N -1.967 118.153 120.200 -0.133 0.000 2.571 280 E HA 0.136 4.486 4.350 -0.000 0.000 0.222 280 E C 1.062 177.551 176.600 -0.185 0.000 0.904 280 E CA 0.064 56.401 56.400 -0.106 0.000 1.157 280 E CB 1.001 30.678 29.700 -0.038 0.000 1.158 280 E HN 0.299 nan 8.360 nan 0.000 0.540 281 G N 0.253 108.803 108.800 -0.417 0.000 2.992 281 G HA2 0.156 4.116 3.960 -0.000 0.000 0.201 281 G HA3 0.156 4.116 3.960 -0.000 0.000 0.201 281 G C 1.215 175.496 174.900 -1.032 0.000 2.057 281 G CA 0.368 44.908 45.100 -0.933 0.000 0.800 281 G HN 0.194 nan 8.290 nan 0.000 0.700 282 G N -0.189 107.739 108.800 -1.452 0.000 2.469 282 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 282 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 282 G C 1.738 176.380 174.900 -0.430 0.000 1.150 282 G CA 1.257 45.809 45.100 -0.913 0.000 0.763 282 G HN 0.354 nan 8.290 nan 0.000 0.561 283 Q N 0.026 119.620 119.800 -0.343 0.000 2.226 283 Q HA -0.057 4.283 4.340 -0.000 0.000 0.204 283 Q C 2.346 178.272 176.000 -0.124 0.000 0.975 283 Q CA 1.198 56.893 55.803 -0.180 0.000 0.866 283 Q CB -0.179 28.473 28.738 -0.144 0.000 0.915 283 Q HN 0.606 nan 8.270 nan 0.000 0.440 284 K N 0.387 120.699 120.400 -0.146 0.000 2.186 284 K HA -0.025 4.295 4.320 -0.000 0.000 0.202 284 K C 1.929 178.507 176.600 -0.038 0.000 1.052 284 K CA 0.452 56.695 56.287 -0.073 0.000 0.965 284 K CB 0.392 32.855 32.500 -0.062 0.000 0.746 284 K HN -0.026 nan 8.250 nan 0.000 0.457 285 V N 1.550 121.424 119.914 -0.068 0.000 2.427 285 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 285 V C 2.234 178.354 176.094 0.044 0.000 1.051 285 V CA 1.412 63.715 62.300 0.006 0.000 1.048 285 V CB -0.312 31.509 31.823 -0.003 0.000 0.666 285 V HN 0.291 nan 8.190 nan 0.000 0.456 286 I N 0.014 120.571 120.570 -0.023 0.000 2.252 286 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 286 I C 2.492 178.670 176.117 0.101 0.000 1.102 286 I CA 1.618 62.927 61.300 0.014 0.000 1.385 286 I CB -0.162 37.805 38.000 -0.056 0.000 1.064 286 I HN 0.337 nan 8.210 nan 0.000 0.414 287 E N 0.412 120.646 120.200 0.057 0.000 2.511 287 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 287 E C 1.726 178.364 176.600 0.063 0.000 1.066 287 E CA 0.666 57.104 56.400 0.063 0.000 0.871 287 E CB 0.147 29.865 29.700 0.031 0.000 0.863 287 E HN 0.504 nan 8.360 nan 0.000 0.520 288 G N -0.091 108.757 108.800 0.081 0.000 2.815 288 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.215 288 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.215 288 G C -0.023 174.929 174.900 0.088 0.000 1.054 288 G CA -0.534 44.605 45.100 0.065 0.000 0.832 288 G HN 0.226 nan 8.290 nan 0.000 0.557 289 F N 3.270 123.215 119.950 -0.008 0.000 2.518 289 F HA 0.403 4.929 4.527 -0.001 0.000 0.375 289 F C 0.334 176.116 175.800 -0.029 0.000 1.097 289 F CA -0.161 57.831 58.000 -0.014 0.000 1.108 289 F CB 0.090 39.093 39.000 0.006 0.000 1.078 289 F HN -0.173 nan 8.300 nan 0.000 0.564 290 K N 6.153 126.293 120.400 -0.434 0.000 2.375 290 K HA 0.513 4.832 4.320 -0.000 0.000 0.249 290 K C -1.024 175.294 176.600 -0.471 0.000 0.942 290 K CA -1.174 54.897 56.287 -0.361 0.000 0.806 290 K CB 2.515 34.912 32.500 -0.171 0.000 1.227 290 K HN 0.416 nan 8.250 nan 0.000 0.430 291 K N 2.053 122.236 120.400 -0.361 0.000 2.324 291 K HA 0.200 4.520 4.320 -0.000 0.000 0.253 291 K C -0.536 175.941 176.600 -0.206 0.000 0.932 291 K CA -0.773 55.328 56.287 -0.309 0.000 0.799 291 K CB 1.659 33.971 32.500 -0.314 0.000 1.154 291 K HN 0.787 nan 8.250 nan 0.000 0.425 292 D N 1.827 122.125 120.400 -0.169 0.000 3.798 292 D HA -0.222 4.417 4.640 -0.000 0.000 0.150 292 D C 0.515 176.754 176.300 -0.102 0.000 0.953 292 D CA 2.431 56.357 54.000 -0.123 0.000 1.089 292 D CB -1.157 39.570 40.800 -0.122 0.000 0.535 292 D HN 0.771 nan 8.370 nan 0.000 0.563 293 G N -0.438 108.318 108.800 -0.073 0.000 3.377 293 G HA2 0.236 4.196 3.960 -0.000 0.000 0.257 293 G HA3 0.236 4.196 3.960 -0.000 0.000 0.257 293 G C -0.088 174.791 174.900 -0.034 0.000 1.038 293 G CA -0.038 45.031 45.100 -0.053 0.000 0.809 293 G HN 0.271 nan 8.290 nan 0.000 0.526 294 Q N 0.827 120.608 119.800 -0.033 0.000 2.241 294 Q HA 0.242 4.582 4.340 -0.000 0.000 0.254 294 Q C -0.317 175.688 176.000 0.009 0.000 0.917 294 Q CA -0.393 55.424 55.803 0.022 0.000 0.919 294 Q CB 2.067 30.860 28.738 0.092 0.000 1.237 294 Q HN 0.522 nan 8.270 nan 0.000 0.434 295 Q N 2.219 122.046 119.800 0.046 0.000 2.332 295 Q HA 0.195 4.535 4.340 -0.000 0.000 0.263 295 Q C -1.067 174.989 176.000 0.094 0.000 0.979 295 Q CA -0.385 55.444 55.803 0.044 0.000 0.885 295 Q CB 0.558 29.327 28.738 0.052 0.000 1.218 295 Q HN 0.357 nan 8.270 nan 0.000 0.405 296 L N 6.906 128.149 121.223 0.033 0.000 2.287 296 L HA 0.413 4.752 4.340 -0.000 0.000 0.287 296 L C -1.635 175.224 176.870 -0.017 0.000 1.022 296 L CA -0.018 54.766 54.840 -0.093 0.000 0.814 296 L CB -0.279 41.635 42.059 -0.243 0.000 1.217 296 L HN 0.808 nan 8.230 nan 0.000 0.420 297 Y N 1.235 121.712 120.300 0.296 0.000 2.533 297 Y HA -0.210 4.340 4.550 -0.001 0.000 0.021 297 Y C 0.359 176.399 175.900 0.234 0.000 1.731 297 Y CA 0.362 58.620 58.100 0.263 0.000 1.401 297 Y CB -0.888 37.590 38.460 0.030 0.000 2.048 297 Y HN 0.676 nan 8.280 nan 0.000 0.258 298 S N 4.637 120.627 115.700 0.482 0.000 2.578 298 S HA 0.504 4.974 4.470 -0.000 0.000 0.283 298 S C -2.151 172.594 174.600 0.240 0.000 1.195 298 S CA -1.261 57.123 58.200 0.308 0.000 1.050 298 S CB 1.520 64.914 63.200 0.323 0.000 1.012 298 S HN 0.367 nan 8.310 nan 0.000 0.511 299 P HA 0.202 nan 4.420 nan 0.000 0.273 299 P C -0.719 176.587 177.300 0.010 0.000 1.250 299 P CA -0.406 62.742 63.100 0.079 0.000 0.793 299 P CB 0.358 32.077 31.700 0.031 0.000 1.011 300 A N 2.040 124.819 122.820 -0.068 0.000 2.492 300 A HA 0.294 4.613 4.320 -0.000 0.000 0.236 300 A C -1.849 175.545 177.584 -0.318 0.000 1.078 300 A CA -0.635 51.214 52.037 -0.314 0.000 0.773 300 A CB -1.855 16.967 19.000 -0.297 0.000 1.023 300 A HN 0.441 nan 8.150 nan 0.000 0.504 301 P HA -0.019 nan 4.420 nan 0.000 0.281 301 P C -0.406 176.846 177.300 -0.081 0.000 1.274 301 P CA 0.008 62.963 63.100 -0.241 0.000 0.794 301 P CB 0.125 31.655 31.700 -0.284 0.000 1.201 302 Y N 1.005 121.226 120.300 -0.131 0.000 2.605 302 Y HA 0.243 4.793 4.550 -0.001 0.000 0.336 302 Y C 0.676 176.530 175.900 -0.077 0.000 1.111 302 Y CA 0.577 58.626 58.100 -0.085 0.000 1.422 302 Y CB -0.425 38.003 38.460 -0.053 0.000 1.193 302 Y HN 0.163 nan 8.280 nan 0.000 0.526 303 R N 0.000 120.294 120.500 -0.343 0.000 2.786 303 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 303 R CA 0.000 55.909 56.100 -0.319 0.000 0.921 303 R CB 0.000 30.205 30.300 -0.158 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535