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 3fdf_1_B DATA FIRST_RESID 5 DATA SEQUENCE SKLAVAVVCS SNXNRSXEAH NFLAKKGFNV RSYGTGERVK LPGXAFDKPN DATA SEQUENCE VYEFGTKYED IYRDLESKDK EFYTQNGLLH XLDRNRRIKK CPERFQDTKE DATA SEQUENCE QFDIIVTVEE RVYDLVVXHX ESXESVDNRP VHVLNVDVVD NAEDALXGAF DATA SEQUENCE VITDXINXXA KSTDLDNDID ELIQEFEERR KRVILHSVLF Y 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.643 174.600 0.072 0.000 1.055 5 S CA 0.000 58.234 58.200 0.057 0.000 1.107 5 S CB 0.000 63.235 63.200 0.058 0.000 0.593 6 K N 4.072 124.518 120.400 0.076 0.000 3.165 6 K HA 0.265 4.586 4.320 0.001 0.000 0.259 6 K C 0.738 177.418 176.600 0.133 0.000 1.282 6 K CA -0.423 55.926 56.287 0.102 0.000 1.259 6 K CB -0.360 32.188 32.500 0.080 0.000 1.546 6 K HN 0.762 nan 8.250 nan 0.000 0.384 7 L N -0.704 120.595 121.223 0.126 0.000 3.963 7 L HA -0.198 4.143 4.340 0.001 0.000 0.470 7 L C 0.120 177.087 176.870 0.162 0.000 1.007 7 L CA -0.101 54.817 54.840 0.130 0.000 0.675 7 L CB -0.596 41.525 42.059 0.104 0.000 1.045 7 L HN 0.248 nan 8.230 nan 0.000 0.885 8 A N 5.318 128.246 122.820 0.180 0.000 2.438 8 A HA 0.557 4.878 4.320 0.001 0.000 0.280 8 A C 0.365 178.182 177.584 0.389 0.000 1.160 8 A CA -0.327 51.867 52.037 0.262 0.000 0.821 8 A CB 0.346 19.454 19.000 0.180 0.000 1.101 8 A HN 0.641 nan 8.150 nan 0.000 0.515 9 V N 1.519 121.608 119.914 0.292 0.000 2.834 9 V HA 0.810 4.931 4.120 0.001 0.000 0.313 9 V C 0.508 176.580 176.094 -0.037 0.000 1.060 9 V CA 0.011 62.386 62.300 0.124 0.000 0.989 9 V CB 1.699 33.501 31.823 -0.035 0.000 1.041 9 V HN 1.238 nan 8.190 nan 0.000 0.459 10 A N 2.458 125.080 122.820 -0.331 0.000 2.437 10 A HA 0.770 5.091 4.320 0.001 0.000 0.293 10 A C -1.242 176.161 177.584 -0.301 0.000 1.038 10 A CA -0.427 51.254 52.037 -0.594 0.000 0.708 10 A CB 1.616 19.743 19.000 -1.455 0.000 1.251 10 A HN 0.600 nan 8.150 nan 0.000 0.409 11 V N 2.052 121.839 119.914 -0.212 0.000 2.483 11 V HA 0.695 4.816 4.120 0.001 0.000 0.295 11 V C -0.286 175.753 176.094 -0.092 0.000 1.035 11 V CA -0.545 61.678 62.300 -0.128 0.000 0.896 11 V CB 1.551 33.328 31.823 -0.076 0.000 0.986 11 V HN 0.705 nan 8.190 nan 0.000 0.447 12 V N 3.703 123.563 119.914 -0.089 0.000 2.686 12 V HA 0.529 4.650 4.120 0.001 0.000 0.306 12 V C 0.069 176.140 176.094 -0.040 0.000 1.065 12 V CA -0.431 61.830 62.300 -0.065 0.000 0.894 12 V CB 1.695 33.398 31.823 -0.201 0.000 1.004 12 V HN 1.225 nan 8.190 nan 0.000 0.424 13 C N 2.669 121.979 119.300 0.017 0.000 3.319 13 C HA 0.673 5.133 4.460 0.001 0.000 0.344 13 C C 1.805 176.836 174.990 0.068 0.000 3.068 13 C CA 0.364 59.404 59.018 0.037 0.000 1.790 13 C CB 1.297 29.068 27.740 0.052 0.000 3.186 13 C HN 0.708 nan 8.230 nan 0.000 0.483 14 S N -0.320 115.435 115.700 0.091 0.000 2.468 14 S HA 0.166 4.636 4.470 0.001 0.000 0.226 14 S C 1.579 176.299 174.600 0.200 0.000 1.051 14 S CA 1.060 59.334 58.200 0.123 0.000 0.943 14 S CB -0.042 63.211 63.200 0.088 0.000 0.810 14 S HN 0.808 nan 8.310 nan 0.000 0.509 15 S N 1.022 116.830 115.700 0.179 0.000 2.701 15 S HA 0.312 4.783 4.470 0.001 0.000 0.242 15 S C -0.035 174.737 174.600 0.286 0.000 1.025 15 S CA -0.401 57.918 58.200 0.198 0.000 1.016 15 S CB 0.101 63.334 63.200 0.055 0.000 0.977 15 S HN 0.574 nan 8.310 nan 0.000 0.546 19 R N 1.661 122.180 120.500 0.032 0.000 2.088 19 R HA -0.048 4.293 4.340 0.001 0.000 0.232 19 R C 1.360 177.681 176.300 0.036 0.000 1.136 19 R CA 1.898 58.016 56.100 0.031 0.000 0.926 19 R CB -0.725 29.591 30.300 0.027 0.000 0.837 19 R HN 0.427 nan 8.270 nan 0.000 0.429 23 A N 0.504 123.380 122.820 0.093 0.000 2.014 23 A HA -0.099 4.222 4.320 0.001 0.000 0.218 23 A C 1.948 179.633 177.584 0.168 0.000 1.163 23 A CA 1.662 53.765 52.037 0.110 0.000 0.652 23 A CB -0.810 18.220 19.000 0.049 0.000 0.808 23 A HN 0.448 nan 8.150 nan 0.000 0.449 24 H N 0.777 119.863 119.070 0.026 0.000 2.423 24 H HA -0.085 4.471 4.556 0.002 0.000 0.297 24 H C 1.767 177.119 175.328 0.041 0.000 1.075 24 H CA 1.679 57.738 56.048 0.018 0.000 1.342 24 H CB -0.448 29.307 29.762 -0.012 0.000 1.395 24 H HN 0.680 nan 8.280 nan 0.000 0.530 25 N N -1.082 117.692 118.700 0.124 0.000 2.109 25 N HA -0.158 4.583 4.740 0.001 0.000 0.188 25 N C 1.792 177.353 175.510 0.085 0.000 1.034 25 N CA 0.704 53.774 53.050 0.034 0.000 0.846 25 N CB -0.213 38.271 38.487 -0.005 0.000 1.010 25 N HN 0.187 nan 8.380 nan 0.000 0.425 26 F N 1.598 121.543 119.950 -0.007 0.000 2.161 26 F HA -0.093 4.435 4.527 0.002 0.000 0.300 26 F C 2.050 177.870 175.800 0.033 0.000 1.089 26 F CA 1.141 59.114 58.000 -0.045 0.000 1.282 26 F CB -0.019 38.905 39.000 -0.126 0.000 1.010 26 F HN 0.075 nan 8.300 nan 0.000 0.485 27 L N -1.401 119.980 121.223 0.263 0.000 2.095 27 L HA -0.077 4.264 4.340 0.001 0.000 0.204 27 L C 2.692 179.738 176.870 0.292 0.000 1.080 27 L CA 0.903 55.939 54.840 0.326 0.000 0.759 27 L CB -0.999 41.191 42.059 0.219 0.000 0.914 27 L HN 0.084 nan 8.230 nan 0.000 0.439 28 A N 0.255 123.212 122.820 0.229 0.000 1.908 28 A HA -0.228 4.093 4.320 0.001 0.000 0.218 28 A C 2.317 179.932 177.584 0.052 0.000 1.181 28 A CA 1.706 53.851 52.037 0.179 0.000 0.627 28 A CB -0.344 18.790 19.000 0.224 0.000 0.818 28 A HN 0.290 nan 8.150 nan 0.000 0.445 29 K N -0.431 119.957 120.400 -0.020 0.000 1.985 29 K HA -0.109 4.212 4.320 0.001 0.000 0.210 29 K C 1.652 178.164 176.600 -0.145 0.000 1.047 29 K CA 1.317 57.532 56.287 -0.120 0.000 0.932 29 K CB -0.183 32.178 32.500 -0.233 0.000 0.716 29 K HN 0.121 nan 8.250 nan 0.000 0.439 30 K N -0.277 120.031 120.400 -0.153 0.000 2.589 30 K HA -0.090 4.231 4.320 0.001 0.000 0.195 30 K C 1.337 177.768 176.600 -0.282 0.000 1.040 30 K CA 1.121 57.302 56.287 -0.177 0.000 0.950 30 K CB 0.153 32.614 32.500 -0.065 0.000 0.781 30 K HN 0.582 nan 8.250 nan 0.000 0.486 31 G N 0.060 108.738 108.800 -0.203 0.000 2.436 31 G HA2 -0.235 3.726 3.960 0.001 0.000 0.204 31 G HA3 -0.235 3.726 3.960 0.001 0.000 0.204 31 G C 0.234 175.030 174.900 -0.173 0.000 1.026 31 G CA -0.343 44.617 45.100 -0.234 0.000 0.658 31 G HN 0.152 nan 8.290 nan 0.000 0.499 32 F N 2.086 122.044 119.950 0.013 0.000 2.657 32 F HA 0.202 4.730 4.527 0.002 0.000 0.354 32 F C 1.158 176.983 175.800 0.041 0.000 1.148 32 F CA 0.496 58.513 58.000 0.028 0.000 1.368 32 F CB 0.330 39.346 39.000 0.028 0.000 1.036 32 F HN 0.180 nan 8.300 nan 0.000 0.619 33 N N 2.202 121.064 118.700 0.270 0.000 2.602 33 N HA 0.228 4.969 4.740 0.001 0.000 0.238 33 N C -1.448 174.169 175.510 0.178 0.000 1.084 33 N CA 0.043 53.202 53.050 0.182 0.000 0.952 33 N CB 0.713 39.294 38.487 0.156 0.000 1.244 33 N HN 0.455 nan 8.380 nan 0.000 0.512 34 V N 4.278 124.257 119.914 0.108 0.000 2.680 34 V HA 0.643 4.764 4.120 0.001 0.000 0.309 34 V C -0.892 175.033 176.094 -0.282 0.000 1.052 34 V CA -0.727 61.550 62.300 -0.038 0.000 0.908 34 V CB 1.713 33.498 31.823 -0.063 0.000 1.001 34 V HN 0.547 nan 8.190 nan 0.000 0.431 35 R N 3.639 123.976 120.500 -0.272 0.000 2.837 35 R HA 0.736 5.077 4.340 0.001 0.000 0.271 35 R C -1.111 174.891 176.300 -0.497 0.000 0.993 35 R CA -0.548 55.338 56.100 -0.356 0.000 0.931 35 R CB 2.240 32.634 30.300 0.157 0.000 1.206 35 R HN 0.858 nan 8.270 nan 0.000 0.474 36 S N 0.501 115.845 115.700 -0.593 0.000 2.548 36 S HA 0.792 5.263 4.470 0.001 0.000 0.286 36 S C -1.170 173.017 174.600 -0.688 0.000 1.098 36 S CA -0.756 57.186 58.200 -0.430 0.000 0.930 36 S CB 1.466 64.598 63.200 -0.113 0.000 1.070 36 S HN 0.547 nan 8.310 nan 0.000 0.480 37 Y N -0.428 119.881 120.300 0.014 0.000 2.715 37 Y HA 0.831 5.382 4.550 0.002 0.000 0.331 37 Y C 0.552 176.480 175.900 0.047 0.000 1.197 37 Y CA -0.806 57.321 58.100 0.045 0.000 1.079 37 Y CB 1.763 40.291 38.460 0.112 0.000 1.298 37 Y HN 1.105 nan 8.280 nan 0.000 0.477 38 G N -0.965 107.977 108.800 0.238 0.000 2.619 38 G HA2 0.478 4.439 3.960 0.001 0.000 0.296 38 G HA3 0.478 4.439 3.960 0.001 0.000 0.296 38 G C -0.194 174.822 174.900 0.193 0.000 1.334 38 G CA -0.407 44.838 45.100 0.241 0.000 0.934 38 G HN 0.696 nan 8.290 nan 0.000 0.476 39 T N -1.871 112.790 114.554 0.179 0.000 3.023 39 T HA 0.348 4.699 4.350 0.001 0.000 0.253 39 T C 1.336 176.157 174.700 0.201 0.000 1.038 39 T CA 0.672 62.855 62.100 0.138 0.000 0.962 39 T CB 0.259 69.160 68.868 0.056 0.000 1.018 39 T HN 0.863 nan 8.240 nan 0.000 0.521 40 G N 1.240 110.215 108.800 0.292 0.000 2.712 40 G HA2 0.240 4.201 3.960 0.001 0.000 0.258 40 G HA3 0.240 4.201 3.960 0.001 0.000 0.258 40 G C 0.479 175.579 174.900 0.334 0.000 1.241 40 G CA -0.391 44.859 45.100 0.250 0.000 0.923 40 G HN 0.471 nan 8.290 nan 0.000 0.548 41 E N -0.457 119.866 120.200 0.204 0.000 2.250 41 E HA 0.087 4.438 4.350 0.001 0.000 0.192 41 E C 0.694 177.410 176.600 0.195 0.000 0.986 41 E CA 0.532 57.051 56.400 0.198 0.000 0.849 41 E CB 0.387 30.152 29.700 0.108 0.000 0.797 41 E HN 0.286 nan 8.360 nan 0.000 0.482 42 R N 0.086 120.604 120.500 0.031 0.000 2.774 42 R HA 0.372 4.713 4.340 0.001 0.000 0.272 42 R C -1.303 174.727 176.300 -0.450 0.000 1.000 42 R CA -0.631 55.340 56.100 -0.214 0.000 0.906 42 R CB 2.390 32.633 30.300 -0.096 0.000 1.227 42 R HN -0.162 nan 8.270 nan 0.000 0.468 43 V N 2.764 122.267 119.914 -0.685 0.000 2.530 43 V HA 0.316 4.436 4.120 0.001 0.000 0.282 43 V C -0.435 175.594 176.094 -0.109 0.000 1.048 43 V CA -0.183 61.830 62.300 -0.478 0.000 0.997 43 V CB 0.901 32.453 31.823 -0.450 0.000 0.987 43 V HN 0.707 nan 8.190 nan 0.000 0.477 44 K N 4.963 125.343 120.400 -0.035 0.000 2.435 44 K HA 0.918 5.239 4.320 0.001 0.000 0.251 44 K C -1.554 175.077 176.600 0.052 0.000 0.954 44 K CA -0.776 55.535 56.287 0.040 0.000 0.820 44 K CB 1.849 34.362 32.500 0.022 0.000 1.292 44 K HN 0.317 nan 8.250 nan 0.000 0.436 45 L N 0.039 121.306 121.223 0.073 0.000 2.409 45 L HA 0.620 4.961 4.340 0.001 0.000 0.255 45 L C -2.579 174.331 176.870 0.067 0.000 1.027 45 L CA -2.085 52.784 54.840 0.048 0.000 0.834 45 L CB 1.767 43.830 42.059 0.007 0.000 1.426 45 L HN 0.515 nan 8.230 nan 0.000 0.411 46 P HA 0.242 nan 4.420 nan 0.000 0.267 46 P C -0.343 177.103 177.300 0.243 0.000 1.205 46 P CA 0.053 63.243 63.100 0.151 0.000 0.765 46 P CB 0.664 32.448 31.700 0.139 0.000 0.828 50 F N -1.607 118.362 119.950 0.031 0.000 2.993 50 F HA 0.462 4.989 4.527 0.001 0.000 0.338 50 F C -0.127 175.687 175.800 0.023 0.000 1.199 50 F CA 0.143 58.166 58.000 0.037 0.000 1.069 50 F CB -0.303 38.722 39.000 0.042 0.000 1.294 50 F HN 0.170 nan 8.300 nan 0.000 0.513 51 D N 1.411 121.619 120.400 -0.321 0.000 2.369 51 D HA 0.175 4.816 4.640 0.001 0.000 0.211 51 D C -0.359 175.877 176.300 -0.108 0.000 1.077 51 D CA 0.378 54.222 54.000 -0.260 0.000 0.842 51 D CB 0.271 40.889 40.800 -0.303 0.000 0.947 51 D HN 0.330 nan 8.370 nan 0.000 0.509 52 K N 1.296 121.668 120.400 -0.046 0.000 2.740 52 K HA 0.317 4.638 4.320 0.001 0.000 0.246 52 K C -2.924 173.710 176.600 0.055 0.000 1.021 52 K CA -1.242 55.044 56.287 -0.003 0.000 1.021 52 K CB 2.648 35.142 32.500 -0.010 0.000 1.233 52 K HN -0.073 nan 8.250 nan 0.000 0.497 53 P HA 0.291 nan 4.420 nan 0.000 0.291 53 P C -1.172 176.146 177.300 0.031 0.000 1.304 53 P CA -0.944 62.200 63.100 0.074 0.000 0.929 53 P CB 1.347 33.093 31.700 0.077 0.000 1.317 54 N N -0.361 118.366 118.700 0.044 0.000 2.469 54 N HA 0.311 5.052 4.740 0.001 0.000 0.239 54 N C -0.669 174.849 175.510 0.013 0.000 1.053 54 N CA -0.518 52.543 53.050 0.019 0.000 0.937 54 N CB 0.757 39.318 38.487 0.122 0.000 1.163 54 N HN 0.115 nan 8.380 nan 0.000 0.509 55 V N 3.419 123.207 119.914 -0.211 0.000 2.394 55 V HA 0.392 4.513 4.120 0.001 0.000 0.282 55 V C -0.697 175.125 176.094 -0.454 0.000 1.031 55 V CA -0.522 61.663 62.300 -0.191 0.000 0.881 55 V CB 0.191 31.930 31.823 -0.141 0.000 0.982 55 V HN 0.477 nan 8.190 nan 0.000 0.451 56 Y N 1.462 121.687 120.300 -0.126 0.000 2.570 56 Y HA 0.500 5.051 4.550 0.001 0.000 0.345 56 Y C 0.298 176.097 175.900 -0.168 0.000 1.014 56 Y CA -1.173 56.851 58.100 -0.126 0.000 1.063 56 Y CB 1.286 39.672 38.460 -0.124 0.000 1.272 56 Y HN 0.656 nan 8.280 nan 0.000 0.477 57 E N 1.366 121.594 120.200 0.047 0.000 2.373 57 E HA 0.052 4.403 4.350 0.001 0.000 0.263 57 E C -0.180 176.449 176.600 0.049 0.000 1.073 57 E CA -0.141 56.280 56.400 0.035 0.000 0.894 57 E CB 0.665 30.402 29.700 0.062 0.000 1.008 57 E HN 0.683 nan 8.360 nan 0.000 0.420 58 F N 2.348 122.329 119.950 0.052 0.000 2.408 58 F HA 0.029 4.557 4.527 0.001 0.000 0.300 58 F C 2.145 177.935 175.800 -0.016 0.000 1.090 58 F CA 1.534 59.547 58.000 0.022 0.000 1.427 58 F CB -0.300 38.721 39.000 0.035 0.000 1.070 58 F HN 0.710 nan 8.300 nan 0.000 0.549 59 G N -0.970 107.938 108.800 0.180 0.000 2.422 59 G HA2 -0.160 3.801 3.960 0.001 0.000 0.218 59 G HA3 -0.160 3.801 3.960 0.001 0.000 0.218 59 G C 0.652 175.569 174.900 0.028 0.000 1.140 59 G CA 0.566 45.720 45.100 0.091 0.000 0.775 59 G HN 0.262 nan 8.290 nan 0.000 0.545 60 T N 1.931 116.499 114.554 0.023 0.000 2.777 60 T HA 0.062 4.413 4.350 0.001 0.000 0.273 60 T C 0.434 175.062 174.700 -0.120 0.000 1.016 60 T CA 0.434 62.520 62.100 -0.024 0.000 1.156 60 T CB 0.605 69.465 68.868 -0.013 0.000 1.019 60 T HN 0.283 nan 8.240 nan 0.000 0.503 61 K N 1.950 122.301 120.400 -0.081 0.000 2.276 61 K HA 0.085 4.406 4.320 0.001 0.000 0.259 61 K C 0.596 177.129 176.600 -0.112 0.000 1.001 61 K CA -0.331 55.900 56.287 -0.093 0.000 0.927 61 K CB 0.305 32.795 32.500 -0.016 0.000 0.969 61 K HN 0.506 nan 8.250 nan 0.000 0.490 62 Y N 1.057 121.343 120.300 -0.022 0.000 2.184 62 Y HA -0.204 4.347 4.550 0.001 0.000 0.290 62 Y C 2.504 178.399 175.900 -0.007 0.000 1.129 62 Y CA 1.530 59.608 58.100 -0.037 0.000 1.144 62 Y CB -0.267 38.181 38.460 -0.020 0.000 0.995 62 Y HN 0.764 nan 8.280 nan 0.000 0.513 63 E N 0.505 120.803 120.200 0.163 0.000 2.147 63 E HA -0.289 4.061 4.350 0.001 0.000 0.199 63 E C 0.966 177.612 176.600 0.077 0.000 1.005 63 E CA 1.995 58.433 56.400 0.064 0.000 0.810 63 E CB -0.223 29.475 29.700 -0.003 0.000 0.736 63 E HN 0.425 nan 8.360 nan 0.000 0.460 64 D N 0.474 120.907 120.400 0.055 0.000 2.183 64 D HA -0.058 4.583 4.640 0.001 0.000 0.203 64 D C 2.031 178.362 176.300 0.050 0.000 0.969 64 D CA 0.789 54.820 54.000 0.052 0.000 0.842 64 D CB -0.032 40.788 40.800 0.033 0.000 0.957 64 D HN 0.290 nan 8.370 nan 0.000 0.484 65 I N 0.100 120.651 120.570 -0.031 0.000 2.252 65 I HA -0.264 3.907 4.170 0.001 0.000 0.245 65 I C 2.138 178.249 176.117 -0.010 0.000 1.102 65 I CA 0.926 62.106 61.300 -0.201 0.000 1.385 65 I CB -0.912 36.845 38.000 -0.404 0.000 1.064 65 I HN 0.055 nan 8.210 nan 0.000 0.414 66 Y N 2.371 122.638 120.300 -0.055 0.000 1.993 66 Y HA -0.369 4.182 4.550 0.001 0.000 0.267 66 Y C 3.042 178.957 175.900 0.025 0.000 1.155 66 Y CA 2.678 60.772 58.100 -0.010 0.000 1.105 66 Y CB -0.637 37.827 38.460 0.006 0.000 0.960 66 Y HN 0.068 nan 8.280 nan 0.000 0.486 67 R N 0.104 120.816 120.500 0.353 0.000 2.153 67 R HA -0.264 4.077 4.340 0.001 0.000 0.252 67 R C 1.860 178.265 176.300 0.175 0.000 1.158 67 R CA 2.371 58.610 56.100 0.231 0.000 0.975 67 R CB -0.697 29.684 30.300 0.136 0.000 0.871 67 R HN 0.533 nan 8.270 nan 0.000 0.450 68 D N -0.753 119.740 120.400 0.154 0.000 2.183 68 D HA -0.072 4.569 4.640 0.001 0.000 0.205 68 D C 1.665 178.059 176.300 0.157 0.000 0.962 68 D CA 0.592 54.687 54.000 0.159 0.000 0.849 68 D CB 0.179 41.112 40.800 0.221 0.000 0.978 68 D HN 0.192 nan 8.370 nan 0.000 0.488 69 L N 0.973 122.262 121.223 0.110 0.000 2.044 69 L HA 0.022 4.363 4.340 0.001 0.000 0.205 69 L C 2.233 179.280 176.870 0.294 0.000 1.075 69 L CA 1.358 56.261 54.840 0.105 0.000 0.747 69 L CB -1.024 40.912 42.059 -0.205 0.000 0.903 69 L HN 0.165 nan 8.230 nan 0.000 0.435 70 E N -0.593 119.720 120.200 0.188 0.000 2.273 70 E HA -0.274 4.077 4.350 0.001 0.000 0.198 70 E C 2.154 178.858 176.600 0.172 0.000 1.002 70 E CA 1.470 57.979 56.400 0.183 0.000 0.828 70 E CB 0.113 29.935 29.700 0.203 0.000 0.747 70 E HN 0.510 nan 8.360 nan 0.000 0.491 71 S N 0.017 115.818 115.700 0.167 0.000 2.425 71 S HA -0.050 4.420 4.470 0.001 0.000 0.225 71 S C 1.689 176.366 174.600 0.128 0.000 1.024 71 S CA 0.720 58.998 58.200 0.130 0.000 0.951 71 S CB 0.006 63.275 63.200 0.116 0.000 0.796 71 S HN 0.230 nan 8.310 nan 0.000 0.498 72 K N 0.319 120.829 120.400 0.183 0.000 2.365 72 K HA 0.207 4.527 4.320 0.001 0.000 0.197 72 K C -0.211 176.459 176.600 0.117 0.000 1.042 72 K CA 0.537 56.928 56.287 0.173 0.000 0.987 72 K CB 0.193 32.857 32.500 0.272 0.000 0.779 72 K HN 0.268 nan 8.250 nan 0.000 0.484 73 D N 0.373 120.855 120.400 0.136 0.000 3.018 73 D HA -0.025 4.616 4.640 0.001 0.000 0.188 73 D C -0.215 176.122 176.300 0.061 0.000 1.300 73 D CA 0.041 54.046 54.000 0.008 0.000 1.411 73 D CB 0.182 40.843 40.800 -0.232 0.000 1.234 73 D HN -0.094 nan 8.370 nan 0.000 0.695 74 K N 0.700 121.153 120.400 0.088 0.000 2.442 74 K HA -0.142 4.179 4.320 0.001 0.000 0.199 74 K C 1.366 177.999 176.600 0.054 0.000 1.044 74 K CA 0.957 57.298 56.287 0.090 0.000 0.941 74 K CB 0.480 33.034 32.500 0.090 0.000 0.759 74 K HN 0.290 nan 8.250 nan 0.000 0.472 75 E N 0.177 120.396 120.200 0.031 0.000 2.013 75 E HA -0.137 4.213 4.350 0.001 0.000 0.194 75 E C 1.608 178.215 176.600 0.013 0.000 0.973 75 E CA 0.667 57.082 56.400 0.024 0.000 0.842 75 E CB -0.593 29.125 29.700 0.030 0.000 0.801 75 E HN 0.159 nan 8.360 nan 0.000 0.476 76 F N 1.654 121.483 119.950 -0.202 0.000 2.050 76 F HA -0.305 4.222 4.527 0.001 0.000 0.294 76 F C 1.929 177.638 175.800 -0.153 0.000 1.113 76 F CA 1.806 59.645 58.000 -0.268 0.000 1.225 76 F CB -0.856 37.820 39.000 -0.540 0.000 0.953 76 F HN 0.173 nan 8.300 nan 0.000 0.501 77 Y N 0.475 120.809 120.300 0.056 0.000 2.572 77 Y HA 0.039 4.590 4.550 0.001 0.000 0.340 77 Y C 1.870 177.690 175.900 -0.134 0.000 1.224 77 Y CA 0.609 58.665 58.100 -0.073 0.000 1.260 77 Y CB -1.701 36.760 38.460 0.001 0.000 1.078 77 Y HN 0.256 nan 8.280 nan 0.000 0.491 78 T N -5.905 108.637 114.554 -0.021 0.000 3.280 78 T HA -0.009 4.342 4.350 0.001 0.000 0.256 78 T C 1.597 176.258 174.700 -0.064 0.000 0.995 78 T CA 0.033 62.113 62.100 -0.034 0.000 1.144 78 T CB -0.089 68.772 68.868 -0.011 0.000 1.140 78 T HN 0.172 nan 8.240 nan 0.000 0.423 79 Q N 1.589 121.334 119.800 -0.093 0.000 2.297 79 Q HA 0.020 4.361 4.340 0.001 0.000 0.204 79 Q C 1.952 177.848 176.000 -0.174 0.000 0.962 79 Q CA 1.119 56.858 55.803 -0.106 0.000 0.879 79 Q CB -0.017 28.672 28.738 -0.081 0.000 0.947 79 Q HN 0.645 nan 8.270 nan 0.000 0.462 80 N N -1.135 117.389 118.700 -0.294 0.000 2.336 80 N HA -0.018 4.723 4.740 0.001 0.000 0.189 80 N C 0.952 176.345 175.510 -0.195 0.000 1.113 80 N CA 1.129 53.952 53.050 -0.379 0.000 0.858 80 N CB 0.724 38.683 38.487 -0.881 0.000 0.970 80 N HN 0.300 nan 8.380 nan 0.000 0.471 81 G N 0.773 109.502 108.800 -0.119 0.000 2.253 81 G HA2 -0.286 3.675 3.960 0.001 0.000 0.251 81 G HA3 -0.286 3.675 3.960 0.001 0.000 0.251 81 G C 0.773 175.663 174.900 -0.017 0.000 0.998 81 G CA 0.311 45.384 45.100 -0.044 0.000 0.621 81 G HN 0.297 nan 8.290 nan 0.000 0.524 82 L N 0.834 122.036 121.223 -0.035 0.000 1.978 82 L HA -0.040 4.301 4.340 0.001 0.000 0.218 82 L C 3.019 179.833 176.870 -0.094 0.000 1.075 82 L CA 2.777 57.589 54.840 -0.045 0.000 0.767 82 L CB -1.220 40.825 42.059 -0.022 0.000 0.890 82 L HN 0.501 nan 8.230 nan 0.000 0.434 83 L N -1.205 119.938 121.223 -0.134 0.000 2.042 83 L HA -0.226 4.115 4.340 0.001 0.000 0.210 83 L C 1.891 178.696 176.870 -0.108 0.000 1.076 83 L CA 0.714 55.377 54.840 -0.295 0.000 0.749 83 L CB -0.633 41.170 42.059 -0.426 0.000 0.893 83 L HN 0.467 nan 8.230 nan 0.000 0.432 87 D N 1.057 121.490 120.400 0.055 0.000 2.088 87 D HA -0.221 4.420 4.640 0.001 0.000 0.191 87 D C 2.121 178.339 176.300 -0.136 0.000 0.992 87 D CA 1.667 55.708 54.000 0.068 0.000 0.831 87 D CB 0.136 41.001 40.800 0.109 0.000 0.973 87 D HN 0.002 nan 8.370 nan 0.000 0.447 88 R N 0.339 120.660 120.500 -0.299 0.000 2.139 88 R HA -0.141 4.199 4.340 0.001 0.000 0.243 88 R C 1.594 177.731 176.300 -0.271 0.000 1.145 88 R CA 1.247 57.166 56.100 -0.301 0.000 0.976 88 R CB -0.756 29.299 30.300 -0.408 0.000 0.866 88 R HN 0.293 nan 8.270 nan 0.000 0.449 89 N N 1.043 119.530 118.700 -0.355 0.000 2.188 89 N HA -0.170 4.571 4.740 0.001 0.000 0.184 89 N C 1.439 176.696 175.510 -0.422 0.000 1.018 89 N CA 1.470 54.199 53.050 -0.535 0.000 0.858 89 N CB -0.362 37.505 38.487 -1.033 0.000 0.989 89 N HN 0.437 nan 8.380 nan 0.000 0.426 90 R N 0.367 120.713 120.500 -0.256 0.000 2.340 90 R HA 0.196 4.537 4.340 0.001 0.000 0.215 90 R C 1.159 177.422 176.300 -0.062 0.000 1.017 90 R CA 0.459 56.520 56.100 -0.066 0.000 1.111 90 R CB 0.001 30.298 30.300 -0.005 0.000 1.049 90 R HN 0.019 nan 8.270 nan 0.000 0.490 91 R N 0.218 120.656 120.500 -0.103 0.000 2.572 91 R HA 0.347 4.688 4.340 0.001 0.000 0.370 91 R C 0.401 176.642 176.300 -0.099 0.000 1.005 91 R CA -0.021 56.030 56.100 -0.082 0.000 1.146 91 R CB 0.507 30.757 30.300 -0.083 0.000 1.390 91 R HN 0.313 nan 8.270 nan 0.000 0.553 92 I N -1.318 119.177 120.570 -0.125 0.000 3.620 92 I HA 0.170 4.341 4.170 0.001 0.000 0.255 92 I C 0.782 176.844 176.117 -0.090 0.000 1.124 92 I CA -0.220 60.973 61.300 -0.178 0.000 1.526 92 I CB 0.277 38.078 38.000 -0.331 0.000 1.681 92 I HN -0.089 nan 8.210 nan 0.000 0.420 93 K N 0.475 120.859 120.400 -0.028 0.000 2.512 93 K HA 0.292 4.613 4.320 0.001 0.000 0.272 93 K C 0.203 176.906 176.600 0.171 0.000 1.033 93 K CA -0.196 56.164 56.287 0.122 0.000 1.096 93 K CB 1.389 34.044 32.500 0.258 0.000 1.498 93 K HN -0.251 nan 8.250 nan 0.000 0.629 94 K N -0.912 119.619 120.400 0.217 0.000 2.544 94 K HA 0.192 4.513 4.320 0.001 0.000 0.213 94 K C -1.106 175.559 176.600 0.109 0.000 1.392 94 K CA 0.100 56.487 56.287 0.167 0.000 0.980 94 K CB 0.489 33.033 32.500 0.074 0.000 1.177 94 K HN 0.646 nan 8.250 nan 0.000 0.570 95 C N 0.028 119.282 119.300 -0.077 0.000 3.247 95 C HA 0.630 5.091 4.460 0.001 0.000 0.375 95 C C -2.909 171.714 174.990 -0.611 0.000 1.102 95 C CA -1.943 56.718 59.018 -0.594 0.000 1.227 95 C CB 1.548 29.138 27.740 -0.250 0.000 1.586 95 C HN 0.119 nan 8.230 nan 0.000 0.544 96 P HA 0.390 nan 4.420 nan 0.000 0.270 96 P C -0.838 176.543 177.300 0.134 0.000 1.223 96 P CA 0.811 63.825 63.100 -0.145 0.000 0.785 96 P CB 0.660 32.354 31.700 -0.010 0.000 0.923 97 E N -0.070 120.219 120.200 0.149 0.000 2.366 97 E HA 0.486 4.837 4.350 0.001 0.000 0.278 97 E C -0.970 175.347 176.600 -0.470 0.000 0.923 97 E CA -1.243 55.100 56.400 -0.094 0.000 0.761 97 E CB 1.817 31.529 29.700 0.020 0.000 1.231 97 E HN 0.311 nan 8.360 nan 0.000 0.443 98 R N 1.473 121.397 120.500 -0.960 0.000 2.349 98 R HA 0.223 4.563 4.340 0.001 0.000 0.299 98 R C 0.190 176.370 176.300 -0.200 0.000 1.027 98 R CA -0.367 55.224 56.100 -0.849 0.000 0.958 98 R CB 0.525 30.208 30.300 -1.027 0.000 1.047 98 R HN 0.648 nan 8.270 nan 0.000 0.468 99 F N 2.959 122.755 119.950 -0.256 0.000 2.010 99 F HA -0.218 4.310 4.527 0.001 0.000 0.296 99 F C 1.627 177.177 175.800 -0.417 0.000 1.146 99 F CA 1.854 59.632 58.000 -0.371 0.000 1.181 99 F CB -0.155 38.681 39.000 -0.274 0.000 0.965 99 F HN 0.649 nan 8.300 nan 0.000 0.480 100 Q N 0.210 119.748 119.800 -0.437 0.000 2.404 100 Q HA -0.207 4.134 4.340 0.001 0.000 0.214 100 Q C 0.484 176.263 176.000 -0.370 0.000 0.992 100 Q CA 1.811 57.171 55.803 -0.738 0.000 0.899 100 Q CB -0.589 27.893 28.738 -0.426 0.000 0.921 100 Q HN 0.520 nan 8.270 nan 0.000 0.453 101 D N -1.151 119.070 120.400 -0.297 0.000 2.593 101 D HA 0.080 4.721 4.640 0.001 0.000 0.241 101 D C -0.406 175.783 176.300 -0.184 0.000 1.257 101 D CA 0.070 53.962 54.000 -0.179 0.000 0.828 101 D CB 0.472 41.203 40.800 -0.114 0.000 1.049 101 D HN -0.045 nan 8.370 nan 0.000 0.490 102 T N 0.350 114.720 114.554 -0.306 0.000 2.824 102 T HA 0.180 4.531 4.350 0.001 0.000 0.280 102 T C 0.961 175.522 174.700 -0.230 0.000 0.995 102 T CA -0.542 61.409 62.100 -0.248 0.000 1.009 102 T CB 1.221 69.828 68.868 -0.435 0.000 0.955 102 T HN -0.242 nan 8.240 nan 0.000 0.452 103 K N 2.771 123.083 120.400 -0.147 0.000 2.393 103 K HA 0.188 4.508 4.320 0.001 0.000 0.193 103 K C 0.627 177.102 176.600 -0.208 0.000 1.026 103 K CA 0.047 56.240 56.287 -0.157 0.000 1.064 103 K CB 0.357 32.790 32.500 -0.112 0.000 0.833 103 K HN 0.626 nan 8.250 nan 0.000 0.521 104 E N 1.941 122.028 120.200 -0.188 0.000 2.422 104 E HA 0.037 4.387 4.350 0.001 0.000 0.260 104 E C -0.124 176.210 176.600 -0.442 0.000 1.108 104 E CA 0.462 56.690 56.400 -0.286 0.000 0.943 104 E CB 0.600 30.193 29.700 -0.178 0.000 0.961 104 E HN 0.122 nan 8.360 nan 0.000 0.443 105 Q N 0.785 120.188 119.800 -0.662 0.000 2.375 105 Q HA 0.498 4.839 4.340 0.001 0.000 0.271 105 Q C -1.108 174.549 176.000 -0.572 0.000 1.074 105 Q CA -0.539 54.880 55.803 -0.640 0.000 0.808 105 Q CB 1.536 29.725 28.738 -0.915 0.000 1.327 105 Q HN 0.300 nan 8.270 nan 0.000 0.441 106 F N -0.275 119.908 119.950 0.389 0.000 2.631 106 F HA 0.340 4.867 4.527 0.001 0.000 0.328 106 F C 0.825 176.777 175.800 0.255 0.000 1.067 106 F CA -0.697 57.469 58.000 0.276 0.000 0.969 106 F CB 1.471 40.613 39.000 0.237 0.000 1.332 106 F HN 0.490 nan 8.300 nan 0.000 0.490 107 D N 0.222 120.856 120.400 0.390 0.000 2.262 107 D HA 0.170 4.811 4.640 0.001 0.000 0.212 107 D C 0.139 176.591 176.300 0.254 0.000 0.964 107 D CA 1.389 55.554 54.000 0.274 0.000 0.875 107 D CB 0.746 41.672 40.800 0.210 0.000 0.996 107 D HN -0.013 nan 8.370 nan 0.000 0.497 108 I N 1.444 122.144 120.570 0.217 0.000 2.499 108 I HA 0.336 4.507 4.170 0.001 0.000 0.288 108 I C -0.467 175.682 176.117 0.053 0.000 1.048 108 I CA -0.522 60.848 61.300 0.117 0.000 1.062 108 I CB 2.262 40.271 38.000 0.016 0.000 1.238 108 I HN -0.202 nan 8.210 nan 0.000 0.426 109 I N 6.363 126.944 120.570 0.017 0.000 2.464 109 I HA 0.272 4.443 4.170 0.001 0.000 0.277 109 I C -0.244 175.824 176.117 -0.082 0.000 1.040 109 I CA -0.650 60.602 61.300 -0.080 0.000 1.153 109 I CB 1.646 39.607 38.000 -0.065 0.000 1.274 109 I HN 0.141 nan 8.210 nan 0.000 0.469 110 V N 4.722 124.577 119.914 -0.098 0.000 2.488 110 V HA 0.284 4.405 4.120 0.001 0.000 0.277 110 V C 0.766 176.816 176.094 -0.073 0.000 1.046 110 V CA -0.219 62.040 62.300 -0.068 0.000 0.986 110 V CB 1.252 33.023 31.823 -0.087 0.000 0.989 110 V HN 0.795 nan 8.190 nan 0.000 0.475 111 T N 1.313 115.854 114.554 -0.023 0.000 2.945 111 T HA 0.543 4.893 4.350 0.001 0.000 0.286 111 T C 0.569 175.270 174.700 0.001 0.000 1.025 111 T CA -0.101 61.984 62.100 -0.024 0.000 1.039 111 T CB 1.830 70.706 68.868 0.014 0.000 1.068 111 T HN 0.575 nan 8.240 nan 0.000 0.497 112 V N -2.135 117.778 119.914 -0.001 0.000 3.643 112 V HA 0.504 4.625 4.120 0.001 0.000 0.280 112 V C 0.380 176.479 176.094 0.009 0.000 1.351 112 V CA 0.056 62.358 62.300 0.004 0.000 1.073 112 V CB -0.886 30.940 31.823 0.005 0.000 0.863 112 V HN 0.992 nan 8.190 nan 0.000 0.436 113 E N 0.409 120.620 120.200 0.017 0.000 2.304 113 E HA 0.219 4.570 4.350 0.001 0.000 0.277 113 E C 0.361 176.981 176.600 0.034 0.000 0.898 113 E CA -0.274 56.136 56.400 0.017 0.000 0.764 113 E CB 2.198 31.911 29.700 0.021 0.000 1.216 113 E HN 0.249 nan 8.360 nan 0.000 0.419 114 E N 3.674 123.879 120.200 0.009 0.000 2.187 114 E HA -0.277 4.074 4.350 0.001 0.000 0.199 114 E C 1.721 178.379 176.600 0.098 0.000 1.004 114 E CA 1.813 58.226 56.400 0.022 0.000 0.813 114 E CB 0.131 29.808 29.700 -0.038 0.000 0.736 114 E HN 0.521 nan 8.360 nan 0.000 0.468 115 R N -0.227 120.311 120.500 0.063 0.000 2.189 115 R HA -0.046 4.295 4.340 0.001 0.000 0.218 115 R C 1.848 178.187 176.300 0.065 0.000 1.074 115 R CA 1.249 57.388 56.100 0.065 0.000 0.991 115 R CB -0.096 30.232 30.300 0.046 0.000 0.883 115 R HN 0.054 nan 8.270 nan 0.000 0.457 116 V N 0.219 120.169 119.914 0.060 0.000 3.052 116 V HA -0.099 4.022 4.120 0.001 0.000 0.254 116 V C 1.886 177.989 176.094 0.014 0.000 1.100 116 V CA 0.738 63.051 62.300 0.023 0.000 1.112 116 V CB -0.711 31.115 31.823 0.005 0.000 0.738 116 V HN 0.300 nan 8.190 nan 0.000 0.469 117 Y N 1.766 122.028 120.300 -0.063 0.000 2.163 117 Y HA -0.200 4.351 4.550 0.001 0.000 0.288 117 Y C 2.287 178.153 175.900 -0.057 0.000 1.136 117 Y CA 2.004 60.061 58.100 -0.072 0.000 1.147 117 Y CB -0.170 38.262 38.460 -0.047 0.000 0.987 117 Y HN 0.273 nan 8.280 nan 0.000 0.509 118 D N 0.621 121.078 120.400 0.095 0.000 2.088 118 D HA -0.223 4.418 4.640 0.001 0.000 0.191 118 D C 2.208 178.472 176.300 -0.060 0.000 0.992 118 D CA 1.561 55.561 54.000 0.001 0.000 0.831 118 D CB -0.798 40.049 40.800 0.078 0.000 0.973 118 D HN 0.346 nan 8.370 nan 0.000 0.447 119 L N 0.944 122.160 121.223 -0.012 0.000 2.123 119 L HA -0.213 4.128 4.340 0.001 0.000 0.217 119 L C 2.361 179.233 176.870 0.003 0.000 1.081 119 L CA 1.318 56.161 54.840 0.006 0.000 0.772 119 L CB -0.573 41.492 42.059 0.009 0.000 0.890 119 L HN -0.069 nan 8.230 nan 0.000 0.437 120 V N -1.909 117.939 119.914 -0.110 0.000 2.346 120 V HA -0.119 4.002 4.120 0.001 0.000 0.244 120 V C 1.601 177.660 176.094 -0.057 0.000 1.037 120 V CA 0.581 62.798 62.300 -0.140 0.000 1.029 120 V CB -0.191 31.380 31.823 -0.420 0.000 0.663 120 V HN 0.105 nan 8.190 nan 0.000 0.454 129 S N -0.370 115.343 115.700 0.022 0.000 2.645 129 S HA 0.309 4.780 4.470 0.001 0.000 0.268 129 S C -1.296 173.314 174.600 0.018 0.000 1.110 129 S CA -0.090 58.116 58.200 0.010 0.000 0.823 129 S CB 0.580 63.781 63.200 0.001 0.000 1.091 129 S HN 0.675 nan 8.310 nan 0.000 0.466 130 V N 2.105 122.021 119.914 0.003 0.000 2.359 130 V HA 0.514 4.635 4.120 0.001 0.000 0.248 130 V C -0.107 175.991 176.094 0.007 0.000 1.091 130 V CA 0.749 63.050 62.300 0.001 0.000 1.103 130 V CB -0.523 31.294 31.823 -0.009 0.000 1.176 130 V HN 0.822 nan 8.190 nan 0.000 0.488 131 D N 2.678 123.095 120.400 0.028 0.000 1.852 131 D HA -0.059 4.582 4.640 0.001 0.000 0.559 131 D C 0.862 177.205 176.300 0.072 0.000 0.873 131 D CA 0.631 54.658 54.000 0.045 0.000 1.045 131 D CB -0.226 40.611 40.800 0.061 0.000 1.579 131 D HN 0.796 nan 8.370 nan 0.000 0.509 132 N N 2.658 121.404 118.700 0.077 0.000 2.693 132 N HA -0.281 4.460 4.740 0.001 0.000 0.255 132 N C -0.455 175.123 175.510 0.114 0.000 0.975 132 N CA 0.813 53.896 53.050 0.056 0.000 0.792 132 N CB -1.724 36.731 38.487 -0.052 0.000 0.931 132 N HN 0.498 nan 8.380 nan 0.000 0.541 133 R N -0.708 119.923 120.500 0.218 0.000 2.288 133 R HA 0.558 4.899 4.340 0.001 0.000 0.326 133 R C -2.567 173.904 176.300 0.285 0.000 0.959 133 R CA -1.765 54.473 56.100 0.229 0.000 0.834 133 R CB 1.435 31.858 30.300 0.206 0.000 1.157 133 R HN 0.006 nan 8.270 nan 0.000 0.470 134 P HA -0.053 nan 4.420 nan 0.000 0.267 134 P C -0.674 176.560 177.300 -0.109 0.000 1.200 134 P CA -0.272 62.903 63.100 0.125 0.000 0.772 134 P CB 1.423 33.249 31.700 0.210 0.000 0.855 135 V N 3.206 122.905 119.914 -0.359 0.000 2.841 135 V HA 0.367 4.488 4.120 0.001 0.000 0.310 135 V C -1.169 174.702 176.094 -0.371 0.000 1.090 135 V CA -0.745 61.401 62.300 -0.257 0.000 0.930 135 V CB 1.821 33.462 31.823 -0.303 0.000 1.014 135 V HN 0.547 nan 8.190 nan 0.000 0.425 136 H N 4.094 123.156 119.070 -0.013 0.000 2.552 136 H HA 0.539 5.095 4.556 0.001 0.000 0.311 136 H C -0.296 175.055 175.328 0.038 0.000 1.071 136 H CA -0.398 55.683 56.048 0.054 0.000 1.307 136 H CB 1.654 31.485 29.762 0.116 0.000 1.416 136 H HN 0.438 nan 8.280 nan 0.000 0.464 137 V N 6.140 126.112 119.914 0.097 0.000 2.320 137 V HA 0.136 4.257 4.120 0.001 0.000 0.265 137 V C -0.147 176.090 176.094 0.238 0.000 1.048 137 V CA -0.370 61.965 62.300 0.058 0.000 0.865 137 V CB -0.327 31.416 31.823 -0.133 0.000 1.043 137 V HN 0.514 nan 8.190 nan 0.000 0.474 138 L N 4.455 125.785 121.223 0.179 0.000 2.334 138 L HA 0.561 4.902 4.340 0.001 0.000 0.275 138 L C 0.107 177.059 176.870 0.137 0.000 1.036 138 L CA -0.135 54.804 54.840 0.165 0.000 0.807 138 L CB 1.471 43.544 42.059 0.024 0.000 1.231 138 L HN 0.617 nan 8.230 nan 0.000 0.438 139 N N 1.148 119.900 118.700 0.086 0.000 2.491 139 N HA 0.473 5.214 4.740 0.001 0.000 0.274 139 N C -1.741 173.758 175.510 -0.019 0.000 1.023 139 N CA -0.463 52.603 53.050 0.026 0.000 0.902 139 N CB 1.553 39.987 38.487 -0.089 0.000 1.267 139 N HN 0.239 nan 8.380 nan 0.000 0.503 140 V N 2.617 122.530 119.914 -0.002 0.000 2.313 140 V HA 0.260 4.381 4.120 0.001 0.000 0.278 140 V C 0.116 176.215 176.094 0.008 0.000 1.017 140 V CA -0.972 61.338 62.300 0.016 0.000 0.823 140 V CB 0.867 32.712 31.823 0.038 0.000 1.010 140 V HN 0.668 nan 8.190 nan 0.000 0.443 141 D N 3.371 123.769 120.400 -0.003 0.000 2.531 141 D HA 0.122 4.763 4.640 0.001 0.000 0.239 141 D C -0.405 175.895 176.300 0.000 0.000 1.144 141 D CA 0.867 54.861 54.000 -0.009 0.000 0.869 141 D CB 1.389 42.178 40.800 -0.018 0.000 1.160 141 D HN 0.499 nan 8.370 nan 0.000 0.484 142 V N 5.382 125.297 119.914 0.000 0.000 2.663 142 V HA 0.194 4.315 4.120 0.001 0.000 0.286 142 V C -0.533 175.562 176.094 0.002 0.000 1.085 142 V CA -0.768 61.533 62.300 0.002 0.000 0.916 142 V CB 1.387 33.215 31.823 0.008 0.000 1.039 142 V HN 0.328 nan 8.190 nan 0.000 0.453 143 V N 3.622 123.535 119.914 -0.002 0.000 2.928 143 V HA 0.141 4.262 4.120 0.001 0.000 0.307 143 V C 0.720 176.816 176.094 0.003 0.000 1.105 143 V CA 0.246 62.545 62.300 -0.002 0.000 1.223 143 V CB 0.501 32.319 31.823 -0.008 0.000 0.930 143 V HN 0.994 nan 8.190 nan 0.000 0.499 144 D N 3.985 124.388 120.400 0.005 0.000 2.422 144 D HA 0.372 5.013 4.640 0.001 0.000 0.227 144 D C -0.365 175.938 176.300 0.006 0.000 1.190 144 D CA 0.032 54.038 54.000 0.010 0.000 0.905 144 D CB -0.551 40.258 40.800 0.016 0.000 1.034 144 D HN 0.915 nan 8.370 nan 0.000 0.507 145 N N 0.913 119.617 118.700 0.006 0.000 3.993 145 N HA 0.195 4.936 4.740 0.001 0.000 0.204 145 N C 0.391 175.904 175.510 0.006 0.000 1.071 145 N CA -0.312 52.739 53.050 0.003 0.000 1.076 145 N CB 0.445 38.928 38.487 -0.005 0.000 1.644 145 N HN 0.009 nan 8.380 nan 0.000 0.650 146 A N 0.936 123.762 122.820 0.009 0.000 1.969 146 A HA -0.346 3.975 4.320 0.001 0.000 0.223 146 A C 1.721 179.318 177.584 0.021 0.000 1.218 146 A CA 2.325 54.374 52.037 0.020 0.000 0.667 146 A CB -0.902 18.112 19.000 0.025 0.000 0.826 146 A HN 0.842 nan 8.150 nan 0.000 0.472 147 E N -1.068 119.135 120.200 0.006 0.000 2.001 147 E HA -0.218 4.133 4.350 0.001 0.000 0.193 147 E C 1.901 178.497 176.600 -0.006 0.000 0.994 147 E CA 1.091 57.489 56.400 -0.003 0.000 0.815 147 E CB -0.300 29.390 29.700 -0.017 0.000 0.770 147 E HN 0.642 nan 8.360 nan 0.000 0.453 148 D N 0.056 120.449 120.400 -0.011 0.000 2.182 148 D HA -0.154 4.487 4.640 0.001 0.000 0.201 148 D C 1.494 177.795 176.300 0.001 0.000 0.986 148 D CA 1.132 55.125 54.000 -0.013 0.000 0.847 148 D CB 0.021 40.814 40.800 -0.013 0.000 0.942 148 D HN 0.183 nan 8.370 nan 0.000 0.467 149 A N 0.437 123.265 122.820 0.012 0.000 2.239 149 A HA 0.065 4.386 4.320 0.001 0.000 0.209 149 A C 1.267 178.874 177.584 0.038 0.000 1.171 149 A CA 0.062 52.112 52.037 0.022 0.000 0.768 149 A CB -0.056 18.958 19.000 0.024 0.000 0.790 149 A HN 0.311 nan 8.150 nan 0.000 0.478 153 A N 0.281 123.091 122.820 -0.017 0.000 2.070 153 A HA 0.294 4.615 4.320 0.001 0.000 0.220 153 A C 1.986 179.393 177.584 -0.295 0.000 1.159 153 A CA 1.528 53.504 52.037 -0.102 0.000 0.656 153 A CB -0.558 18.389 19.000 -0.090 0.000 0.800 153 A HN 0.368 nan 8.150 nan 0.000 0.453 154 F N -0.402 119.280 119.950 -0.446 0.000 2.146 154 F HA -0.140 4.388 4.527 0.001 0.000 0.298 154 F C 2.370 178.075 175.800 -0.158 0.000 1.096 154 F CA 1.736 59.432 58.000 -0.507 0.000 1.275 154 F CB -0.037 38.739 39.000 -0.374 0.000 1.008 154 F HN 0.060 nan 8.300 nan 0.000 0.480 155 V N 0.049 120.043 119.914 0.133 0.000 2.346 155 V HA -0.254 3.867 4.120 0.001 0.000 0.244 155 V C 2.143 178.363 176.094 0.211 0.000 1.037 155 V CA 1.541 63.980 62.300 0.232 0.000 1.029 155 V CB -0.505 31.434 31.823 0.192 0.000 0.663 155 V HN 0.251 nan 8.190 nan 0.000 0.454 156 I N 0.399 121.007 120.570 0.062 0.000 2.614 156 I HA -0.175 3.996 4.170 0.001 0.000 0.258 156 I C 2.226 178.299 176.117 -0.074 0.000 1.189 156 I CA 1.450 62.730 61.300 -0.034 0.000 1.462 156 I CB -0.471 37.506 38.000 -0.038 0.000 1.092 156 I HN 0.327 nan 8.210 nan 0.000 0.442 157 T N -1.090 113.458 114.554 -0.011 0.000 3.035 157 T HA -0.012 4.339 4.350 0.001 0.000 0.259 157 T C 0.672 175.420 174.700 0.079 0.000 1.078 157 T CA 0.263 62.395 62.100 0.054 0.000 1.132 157 T CB -0.140 68.891 68.868 0.272 0.000 0.900 157 T HN 0.285 nan 8.240 nan 0.000 0.480 165 K N 0.489 120.929 120.400 0.066 0.000 2.393 165 K HA 0.292 4.613 4.320 0.001 0.000 0.193 165 K C 0.701 177.318 176.600 0.028 0.000 1.026 165 K CA 0.827 57.143 56.287 0.048 0.000 1.064 165 K CB 0.159 32.687 32.500 0.047 0.000 0.833 165 K HN 0.260 nan 8.250 nan 0.000 0.521 166 S N 1.428 117.137 115.700 0.014 0.000 2.549 166 S HA 0.039 4.510 4.470 0.001 0.000 0.279 166 S C 0.870 175.477 174.600 0.011 0.000 1.321 166 S CA -0.400 57.802 58.200 0.004 0.000 1.054 166 S CB 0.991 64.180 63.200 -0.019 0.000 0.899 166 S HN 0.379 nan 8.310 nan 0.000 0.497 167 T N 2.350 116.913 114.554 0.014 0.000 2.851 167 T HA 0.044 4.395 4.350 0.001 0.000 0.262 167 T C 0.377 175.090 174.700 0.021 0.000 1.043 167 T CA 0.722 62.834 62.100 0.020 0.000 1.140 167 T CB -0.296 68.583 68.868 0.020 0.000 0.872 167 T HN 0.624 nan 8.240 nan 0.000 0.446 168 D N 1.171 121.581 120.400 0.017 0.000 2.460 168 D HA 0.281 4.922 4.640 0.001 0.000 0.268 168 D C 1.038 177.343 176.300 0.008 0.000 1.153 168 D CA -0.363 53.650 54.000 0.022 0.000 0.929 168 D CB 0.113 40.929 40.800 0.027 0.000 1.015 168 D HN -0.081 nan 8.370 nan 0.000 0.502 169 L N 2.250 123.469 121.223 -0.006 0.000 1.990 169 L HA -0.190 4.151 4.340 0.001 0.000 0.213 169 L C 0.685 177.523 176.870 -0.055 0.000 1.072 169 L CA 2.099 56.900 54.840 -0.065 0.000 0.755 169 L CB -0.454 41.548 42.059 -0.095 0.000 0.889 169 L HN 0.356 nan 8.230 nan 0.000 0.432 170 D N -0.145 120.279 120.400 0.040 0.000 2.271 170 D HA -0.179 4.462 4.640 0.001 0.000 0.207 170 D C 1.493 177.855 176.300 0.103 0.000 0.983 170 D CA 0.960 55.044 54.000 0.139 0.000 0.878 170 D CB -0.074 40.836 40.800 0.184 0.000 0.920 170 D HN 0.338 nan 8.370 nan 0.000 0.479 171 N N 0.013 118.748 118.700 0.058 0.000 2.214 171 N HA 0.022 4.763 4.740 0.001 0.000 0.214 171 N C -0.411 175.117 175.510 0.031 0.000 1.132 171 N CA 0.319 53.400 53.050 0.051 0.000 0.856 171 N CB 0.753 39.267 38.487 0.045 0.000 1.020 171 N HN 0.306 nan 8.380 nan 0.000 0.509 172 D N -1.571 118.835 120.400 0.010 0.000 2.530 172 D HA 0.064 4.704 4.640 0.001 0.000 0.290 172 D C 1.151 177.432 176.300 -0.032 0.000 1.398 172 D CA -0.348 53.651 54.000 -0.002 0.000 0.848 172 D CB -0.416 40.382 40.800 -0.002 0.000 1.279 172 D HN 0.032 nan 8.370 nan 0.000 0.483 173 I N 0.662 121.195 120.570 -0.062 0.000 2.493 173 I HA -0.183 3.988 4.170 0.001 0.000 0.254 173 I C 0.815 176.861 176.117 -0.118 0.000 1.160 173 I CA 1.481 62.694 61.300 -0.145 0.000 1.445 173 I CB 0.244 38.091 38.000 -0.255 0.000 1.086 173 I HN -0.157 nan 8.210 nan 0.000 0.433 174 D N 0.269 120.651 120.400 -0.029 0.000 2.312 174 D HA -0.197 4.444 4.640 0.001 0.000 0.211 174 D C 1.947 178.251 176.300 0.008 0.000 0.964 174 D CA 0.745 54.753 54.000 0.015 0.000 0.877 174 D CB 0.276 41.118 40.800 0.070 0.000 0.924 174 D HN 0.376 nan 8.370 nan 0.000 0.515 175 E N -0.430 119.770 120.200 -0.001 0.000 2.099 175 E HA 0.073 4.424 4.350 0.001 0.000 0.191 175 E C 1.874 178.477 176.600 0.005 0.000 0.962 175 E CA 0.295 56.700 56.400 0.008 0.000 0.826 175 E CB 0.076 29.782 29.700 0.010 0.000 0.788 175 E HN 0.179 nan 8.360 nan 0.000 0.461 176 L N 0.706 121.918 121.223 -0.018 0.000 2.127 176 L HA -0.180 4.161 4.340 0.001 0.000 0.211 176 L C 1.989 178.862 176.870 0.005 0.000 1.089 176 L CA 0.509 55.339 54.840 -0.016 0.000 0.757 176 L CB -0.500 41.518 42.059 -0.068 0.000 0.899 176 L HN 0.272 nan 8.230 nan 0.000 0.434 177 I N -0.328 120.223 120.570 -0.032 0.000 2.193 177 I HA -0.248 3.923 4.170 0.001 0.000 0.240 177 I C 2.572 178.731 176.117 0.069 0.000 1.084 177 I CA 1.304 62.604 61.300 0.001 0.000 1.365 177 I CB -1.150 36.819 38.000 -0.051 0.000 1.064 177 I HN 0.282 nan 8.210 nan 0.000 0.410 178 Q N 1.292 121.117 119.800 0.041 0.000 2.152 178 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 178 Q C 2.058 178.087 176.000 0.048 0.000 0.985 178 Q CA 1.862 57.690 55.803 0.041 0.000 0.863 178 Q CB -0.039 28.717 28.738 0.029 0.000 0.904 178 Q HN 0.521 nan 8.270 nan 0.000 0.422 179 E N -1.167 119.071 120.200 0.063 0.000 2.028 179 E HA -0.133 4.218 4.350 0.001 0.000 0.190 179 E C 1.603 178.259 176.600 0.094 0.000 0.984 179 E CA 0.943 57.382 56.400 0.066 0.000 0.800 179 E CB -0.281 29.460 29.700 0.069 0.000 0.758 179 E HN 0.393 nan 8.360 nan 0.000 0.448 180 F N 2.148 122.083 119.950 -0.024 0.000 2.333 180 F HA -0.139 4.388 4.527 0.001 0.000 0.300 180 F C 1.870 177.656 175.800 -0.023 0.000 1.083 180 F CA 1.224 59.210 58.000 -0.023 0.000 1.395 180 F CB 0.193 39.173 39.000 -0.034 0.000 1.056 180 F HN -0.025 nan 8.300 nan 0.000 0.529 181 E N -0.465 119.785 120.200 0.082 0.000 2.076 181 E HA -0.200 4.151 4.350 0.001 0.000 0.190 181 E C 1.755 178.318 176.600 -0.061 0.000 0.979 181 E CA 1.094 57.497 56.400 0.006 0.000 0.807 181 E CB -0.109 29.616 29.700 0.042 0.000 0.761 181 E HN 0.257 nan 8.360 nan 0.000 0.454 182 E N 0.629 120.803 120.200 -0.043 0.000 2.435 182 E HA -0.037 4.314 4.350 0.001 0.000 0.195 182 E C 1.510 178.062 176.600 -0.080 0.000 1.029 182 E CA 0.404 56.774 56.400 -0.050 0.000 0.865 182 E CB 0.203 29.888 29.700 -0.024 0.000 0.833 182 E HN -0.077 nan 8.360 nan 0.000 0.510 183 R N -0.151 120.275 120.500 -0.123 0.000 2.362 183 R HA 0.199 4.540 4.340 0.001 0.000 0.227 183 R C 0.515 176.666 176.300 -0.248 0.000 0.905 183 R CA 0.145 56.154 56.100 -0.153 0.000 1.067 183 R CB 0.344 30.567 30.300 -0.129 0.000 1.078 183 R HN -0.042 nan 8.270 nan 0.000 0.516 184 R N -0.513 119.813 120.500 -0.291 0.000 2.526 184 R HA 0.100 4.441 4.340 0.001 0.000 0.346 184 R C -0.114 176.070 176.300 -0.192 0.000 0.926 184 R CA -0.250 55.657 56.100 -0.322 0.000 1.147 184 R CB 0.680 30.610 30.300 -0.617 0.000 1.629 184 R HN -0.139 nan 8.270 nan 0.000 0.516 185 K N 0.924 121.240 120.400 -0.139 0.000 3.130 185 K HA -0.192 4.129 4.320 0.001 0.000 0.282 185 K C -0.389 176.169 176.600 -0.069 0.000 1.145 185 K CA 0.958 57.193 56.287 -0.087 0.000 0.831 185 K CB -1.135 31.320 32.500 -0.075 0.000 1.226 185 K HN 0.278 nan 8.250 nan 0.000 0.478 186 R N -0.574 119.882 120.500 -0.072 0.000 2.643 186 R HA 0.573 4.914 4.340 0.001 0.000 0.272 186 R C -0.312 175.983 176.300 -0.008 0.000 0.995 186 R CA -1.028 55.053 56.100 -0.033 0.000 1.032 186 R CB 1.494 31.787 30.300 -0.011 0.000 1.126 186 R HN -0.147 nan 8.270 nan 0.000 0.505 187 V N 4.002 123.912 119.914 -0.008 0.000 2.304 187 V HA 0.184 4.305 4.120 0.001 0.000 0.269 187 V C -0.044 176.043 176.094 -0.011 0.000 1.036 187 V CA -0.551 61.743 62.300 -0.010 0.000 0.840 187 V CB 1.001 32.807 31.823 -0.028 0.000 1.036 187 V HN 0.534 nan 8.190 nan 0.000 0.466 188 I N 6.310 126.889 120.570 0.015 0.000 2.256 188 I HA 0.246 4.416 4.170 0.001 0.000 0.294 188 I C 0.526 176.635 176.117 -0.013 0.000 1.127 188 I CA -0.145 61.162 61.300 0.011 0.000 1.247 188 I CB 0.174 38.206 38.000 0.054 0.000 1.460 188 I HN 0.408 nan 8.210 nan 0.000 0.511 189 L N 5.476 126.632 121.223 -0.112 0.000 2.483 189 L HA 0.066 4.407 4.340 0.001 0.000 0.277 189 L C 0.174 177.063 176.870 0.031 0.000 1.248 189 L CA 0.587 55.314 54.840 -0.189 0.000 0.825 189 L CB 0.011 41.662 42.059 -0.681 0.000 1.096 189 L HN 0.603 nan 8.230 nan 0.000 0.512 190 H N 0.415 119.497 119.070 0.020 0.000 3.043 190 H HA 0.493 5.050 4.556 0.001 0.000 0.317 190 H C -1.412 174.020 175.328 0.172 0.000 1.321 190 H CA -0.577 55.552 56.048 0.134 0.000 1.243 190 H CB 1.478 31.282 29.762 0.069 0.000 1.924 190 H HN 0.623 nan 8.280 nan 0.000 0.527 191 S N 2.281 117.716 115.700 -0.442 0.000 2.558 191 S HA 0.533 5.004 4.470 0.001 0.000 0.277 191 S C -1.505 172.822 174.600 -0.456 0.000 1.143 191 S CA -0.403 57.518 58.200 -0.466 0.000 0.865 191 S CB 0.590 63.698 63.200 -0.153 0.000 1.102 191 S HN 1.138 nan 8.310 nan 0.000 0.454 192 V N 1.304 120.947 119.914 -0.451 0.000 2.435 192 V HA 0.890 5.011 4.120 0.001 0.000 0.290 192 V C -0.303 175.341 176.094 -0.751 0.000 1.030 192 V CA -0.715 61.270 62.300 -0.526 0.000 0.881 192 V CB 0.193 31.777 31.823 -0.398 0.000 0.983 192 V HN 0.997 nan 8.190 nan 0.000 0.445 193 L N 2.382 123.037 121.223 -0.947 0.000 2.341 193 L HA 0.828 5.169 4.340 0.001 0.000 0.254 193 L C -1.224 174.871 176.870 -1.292 0.000 1.040 193 L CA -0.702 53.475 54.840 -1.104 0.000 0.837 193 L CB 2.054 43.791 42.059 -0.538 0.000 1.425 193 L HN 0.502 nan 8.230 nan 0.000 0.414 194 F N -1.046 118.799 119.950 -0.175 0.000 2.561 194 F HA 0.649 5.176 4.527 0.001 0.000 0.321 194 F C -0.216 175.521 175.800 -0.104 0.000 1.065 194 F CA -0.768 57.146 58.000 -0.144 0.000 0.934 194 F CB 1.097 40.056 39.000 -0.068 0.000 1.215 194 F HN 0.186 nan 8.300 nan 0.000 0.471 195 Y N 0.000 120.376 120.300 0.127 0.000 2.660 195 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 195 Y CA 0.000 58.129 58.100 0.048 0.000 1.940 195 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758