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 1o8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAFLGTWKM EKSEGFDKIM ERLGVDFVTR KMGNLVKPNL IVTDLGGGKY DATA SEQUENCE KMRSESTFKT TEXSFKLGEK FKEVTPDSRE VASLITVENG VMKHEQDDKT DATA SEQUENCE KVTYIERVVE GNELKATVKV DEVVCVRTYS KVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.225 32.600 -0.625 0.000 1.302 2 E N 1.656 121.930 120.200 0.123 0.000 2.118 2 E HA 0.038 4.140 4.350 -0.413 0.000 0.195 2 E C 1.993 178.638 176.600 0.075 0.000 0.992 2 E CA 1.842 58.309 56.400 0.113 0.000 0.804 2 E CB -0.220 29.529 29.700 0.082 0.000 0.741 2 E HN 0.539 nan 8.360 nan 0.000 0.458 3 A N -0.398 122.404 122.820 -0.029 0.000 2.070 3 A HA -0.109 3.963 4.320 -0.413 0.000 0.220 3 A C 1.525 178.973 177.584 -0.228 0.000 1.159 3 A CA 0.936 52.845 52.037 -0.212 0.000 0.656 3 A CB -0.526 18.201 19.000 -0.455 0.000 0.800 3 A HN 0.246 nan 8.150 nan 0.000 0.453 4 F N -0.272 119.750 119.950 0.121 0.000 2.754 4 F HA 0.296 4.581 4.527 -0.403 0.000 0.297 4 F C 0.639 176.657 175.800 0.364 0.000 1.122 4 F CA -0.254 57.845 58.000 0.165 0.000 1.400 4 F CB -0.207 38.781 39.000 -0.020 0.000 1.117 4 F HN -0.037 nan 8.300 nan 0.000 0.587 5 L N 0.688 122.136 121.223 0.375 0.000 2.490 5 L HA 0.416 4.508 4.340 -0.413 0.000 0.274 5 L C 0.884 177.883 176.870 0.215 0.000 1.201 5 L CA 0.503 55.511 54.840 0.281 0.000 0.869 5 L CB -0.345 41.822 42.059 0.181 0.000 1.123 5 L HN 0.380 nan 8.230 nan 0.000 0.484 6 G N 2.315 111.198 108.800 0.140 0.000 2.298 6 G HA2 -0.068 3.644 3.960 -0.413 0.000 0.309 6 G HA3 -0.068 3.644 3.960 -0.413 0.000 0.309 6 G C -0.911 173.914 174.900 -0.125 0.000 1.279 6 G CA -0.795 44.257 45.100 -0.080 0.000 1.042 6 G HN 0.477 nan 8.290 nan 0.000 0.480 7 T N 0.509 114.859 114.554 -0.340 0.000 2.823 7 T HA 0.647 4.750 4.350 -0.413 0.000 0.279 7 T C -1.238 173.214 174.700 -0.414 0.000 0.998 7 T CA 0.115 62.095 62.100 -0.201 0.000 0.994 7 T CB 1.086 69.894 68.868 -0.100 0.000 0.960 7 T HN 0.535 nan 8.240 nan 0.000 0.448 8 W N 2.005 123.344 121.300 0.064 0.000 2.883 8 W HA 0.624 5.041 4.660 -0.405 0.000 0.335 8 W C -0.297 176.369 176.519 0.244 0.000 1.083 8 W CA -0.980 56.435 57.345 0.116 0.000 1.233 8 W CB 1.405 30.877 29.460 0.020 0.000 1.412 8 W HN 0.318 nan 8.180 nan 0.000 0.490 9 K N 3.577 124.253 120.400 0.460 0.000 2.274 9 K HA 0.523 4.595 4.320 -0.413 0.000 0.262 9 K C -0.624 176.103 176.600 0.211 0.000 0.961 9 K CA -0.625 55.844 56.287 0.304 0.000 0.833 9 K CB 1.156 33.744 32.500 0.147 0.000 1.102 9 K HN 0.638 nan 8.250 nan 0.000 0.436 10 M N 4.790 124.361 119.600 -0.047 0.000 2.217 10 M HA 0.058 4.290 4.480 -0.413 0.000 0.352 10 M C 0.187 176.340 176.300 -0.246 0.000 1.376 10 M CA 0.464 55.434 55.300 -0.550 0.000 1.107 10 M CB 0.677 32.816 32.600 -0.769 0.000 1.723 10 M HN 0.702 nan 8.290 nan 0.000 0.461 11 E N 4.080 124.152 120.200 -0.213 0.000 2.162 11 E HA 0.098 4.201 4.350 -0.413 0.000 0.193 11 E C -0.320 176.212 176.600 -0.112 0.000 0.953 11 E CA 0.869 57.207 56.400 -0.103 0.000 0.849 11 E CB 0.483 30.159 29.700 -0.039 0.000 0.810 11 E HN 0.676 nan 8.360 nan 0.000 0.470 12 K N -0.410 119.902 120.400 -0.146 0.000 2.536 12 K HA 0.620 4.692 4.320 -0.413 0.000 0.269 12 K C -0.797 175.712 176.600 -0.151 0.000 0.965 12 K CA -0.797 55.421 56.287 -0.115 0.000 0.860 12 K CB 2.304 34.765 32.500 -0.065 0.000 1.423 12 K HN -0.109 nan 8.250 nan 0.000 0.438 13 S N 0.439 116.071 115.700 -0.113 0.000 2.546 13 S HA 0.343 4.565 4.470 -0.413 0.000 0.272 13 S C -1.781 172.797 174.600 -0.036 0.000 1.140 13 S CA -0.603 57.534 58.200 -0.106 0.000 0.920 13 S CB 1.401 64.503 63.200 -0.163 0.000 1.083 13 S HN 0.637 nan 8.310 nan 0.000 0.476 14 E N 1.612 121.809 120.200 -0.006 0.000 2.256 14 E HA 0.556 4.659 4.350 -0.413 0.000 0.268 14 E C 0.445 177.078 176.600 0.055 0.000 0.877 14 E CA -0.442 55.970 56.400 0.020 0.000 0.757 14 E CB 1.630 31.336 29.700 0.009 0.000 1.183 14 E HN 1.063 nan 8.360 nan 0.000 0.418 15 G N 2.098 110.937 108.800 0.064 0.000 2.179 15 G HA2 -0.349 3.364 3.960 -0.413 0.000 0.260 15 G HA3 -0.349 3.364 3.960 -0.413 0.000 0.260 15 G C 0.532 175.505 174.900 0.122 0.000 0.977 15 G CA 0.411 45.553 45.100 0.071 0.000 0.641 15 G HN 0.586 nan 8.290 nan 0.000 0.533 16 F N 2.782 122.714 119.950 -0.031 0.000 2.216 16 F HA -0.022 4.251 4.527 -0.423 0.000 0.300 16 F C 2.480 178.254 175.800 -0.044 0.000 1.085 16 F CA 2.019 59.998 58.000 -0.035 0.000 1.326 16 F CB -0.116 38.861 39.000 -0.040 0.000 1.027 16 F HN 0.375 nan 8.300 nan 0.000 0.497 17 D N 0.146 120.549 120.400 0.005 0.000 2.104 17 D HA -0.255 4.137 4.640 -0.413 0.000 0.194 17 D C 1.819 178.043 176.300 -0.127 0.000 0.994 17 D CA 1.713 55.651 54.000 -0.104 0.000 0.830 17 D CB -0.931 39.836 40.800 -0.055 0.000 0.959 17 D HN 0.315 nan 8.370 nan 0.000 0.452 18 K N -0.156 120.202 120.400 -0.070 0.000 2.097 18 K HA -0.040 4.032 4.320 -0.413 0.000 0.206 18 K C 2.316 178.862 176.600 -0.090 0.000 1.049 18 K CA 0.578 56.828 56.287 -0.062 0.000 0.933 18 K CB 0.073 32.558 32.500 -0.025 0.000 0.717 18 K HN 0.169 nan 8.250 nan 0.000 0.442 19 I N 1.363 121.863 120.570 -0.117 0.000 2.142 19 I HA -0.254 3.668 4.170 -0.413 0.000 0.240 19 I C 2.354 178.333 176.117 -0.229 0.000 1.078 19 I CA 1.649 62.861 61.300 -0.147 0.000 1.343 19 I CB -0.738 37.184 38.000 -0.130 0.000 1.046 19 I HN 0.269 nan 8.210 nan 0.000 0.405 20 M N -0.017 119.356 119.600 -0.377 0.000 2.159 20 M HA -0.225 4.007 4.480 -0.413 0.000 0.263 20 M C 2.112 178.296 176.300 -0.194 0.000 1.063 20 M CA 1.717 56.809 55.300 -0.348 0.000 1.110 20 M CB -0.482 31.846 32.600 -0.454 0.000 1.374 20 M HN 0.214 nan 8.290 nan 0.000 0.411 21 E N -0.152 119.954 120.200 -0.155 0.000 2.077 21 E HA -0.231 3.871 4.350 -0.413 0.000 0.193 21 E C 2.042 178.599 176.600 -0.072 0.000 0.989 21 E CA 1.106 57.450 56.400 -0.093 0.000 0.800 21 E CB -0.120 29.538 29.700 -0.070 0.000 0.746 21 E HN 0.215 nan 8.360 nan 0.000 0.452 22 R N 0.882 121.336 120.500 -0.076 0.000 2.115 22 R HA -0.037 4.055 4.340 -0.413 0.000 0.230 22 R C 1.815 178.079 176.300 -0.060 0.000 1.111 22 R CA 1.009 57.075 56.100 -0.056 0.000 0.976 22 R CB -0.234 30.038 30.300 -0.048 0.000 0.870 22 R HN 0.170 nan 8.270 nan 0.000 0.445 23 L N -1.041 120.133 121.223 -0.082 0.000 2.554 23 L HA 0.219 4.312 4.340 -0.413 0.000 0.226 23 L C 1.036 177.868 176.870 -0.063 0.000 1.137 23 L CA 0.600 55.394 54.840 -0.078 0.000 0.863 23 L CB -0.004 41.995 42.059 -0.101 0.000 0.985 23 L HN 0.561 nan 8.230 nan 0.000 0.451 24 G N 0.034 108.800 108.800 -0.058 0.000 2.132 24 G HA2 -0.239 3.474 3.960 -0.413 0.000 0.234 24 G HA3 -0.239 3.474 3.960 -0.413 0.000 0.234 24 G C 0.233 175.111 174.900 -0.036 0.000 0.989 24 G CA -0.001 45.076 45.100 -0.039 0.000 0.676 24 G HN 0.080 nan 8.290 nan 0.000 0.522 25 V N 2.158 122.035 119.914 -0.061 0.000 2.673 25 V HA 0.370 4.242 4.120 -0.413 0.000 0.303 25 V C 1.011 177.084 176.094 -0.035 0.000 1.046 25 V CA 0.277 62.541 62.300 -0.060 0.000 1.126 25 V CB 0.766 32.520 31.823 -0.115 0.000 0.934 25 V HN 0.623 nan 8.190 nan 0.000 0.487 26 D N 3.029 123.427 120.400 -0.003 0.000 2.358 26 D HA 0.011 4.403 4.640 -0.413 0.000 0.244 26 D C 0.864 177.199 176.300 0.058 0.000 1.163 26 D CA -0.498 53.529 54.000 0.044 0.000 0.945 26 D CB 0.465 41.301 40.800 0.061 0.000 1.152 26 D HN 0.324 nan 8.370 nan 0.000 0.451 27 F N 1.083 121.011 119.950 -0.037 0.000 2.091 27 F HA -0.249 4.031 4.527 -0.412 0.000 0.299 27 F C 1.960 177.733 175.800 -0.046 0.000 1.103 27 F CA 1.714 59.689 58.000 -0.040 0.000 1.228 27 F CB -0.183 38.799 39.000 -0.029 0.000 0.984 27 F HN 0.185 nan 8.300 nan 0.000 0.477 28 V N -0.409 119.614 119.914 0.181 0.000 2.358 28 V HA -0.300 3.573 4.120 -0.413 0.000 0.246 28 V C 2.274 178.310 176.094 -0.096 0.000 1.047 28 V CA 2.360 64.698 62.300 0.064 0.000 1.035 28 V CB -1.050 30.848 31.823 0.125 0.000 0.658 28 V HN 0.438 nan 8.190 nan 0.000 0.452 29 T N -0.398 114.103 114.554 -0.088 0.000 2.821 29 T HA -0.140 3.962 4.350 -0.413 0.000 0.267 29 T C 2.054 176.600 174.700 -0.256 0.000 1.046 29 T CA 1.187 63.179 62.100 -0.180 0.000 1.139 29 T CB -0.203 68.618 68.868 -0.078 0.000 0.871 29 T HN 0.424 nan 8.240 nan 0.000 0.454 30 R N 0.986 121.345 120.500 -0.235 0.000 2.096 30 R HA -0.018 4.075 4.340 -0.413 0.000 0.235 30 R C 2.553 178.682 176.300 -0.286 0.000 1.127 30 R CA 1.087 57.029 56.100 -0.264 0.000 0.968 30 R CB -0.223 29.915 30.300 -0.269 0.000 0.861 30 R HN 0.339 nan 8.270 nan 0.000 0.440 31 K N 0.768 120.949 120.400 -0.365 0.000 2.032 31 K HA -0.220 3.852 4.320 -0.413 0.000 0.209 31 K C 2.146 178.617 176.600 -0.214 0.000 1.048 31 K CA 1.765 57.864 56.287 -0.313 0.000 0.927 31 K CB -0.069 32.233 32.500 -0.331 0.000 0.712 31 K HN -0.026 nan 8.250 nan 0.000 0.441 32 M N 0.290 119.743 119.600 -0.246 0.000 2.086 32 M HA -0.043 4.189 4.480 -0.413 0.000 0.261 32 M C 1.880 178.038 176.300 -0.237 0.000 1.067 32 M CA 2.192 57.327 55.300 -0.275 0.000 1.116 32 M CB -0.679 31.622 32.600 -0.499 0.000 1.348 32 M HN 0.221 nan 8.290 nan 0.000 0.407 33 G N -0.116 108.544 108.800 -0.234 0.000 2.432 33 G HA2 -0.230 3.483 3.960 -0.413 0.000 0.219 33 G HA3 -0.230 3.483 3.960 -0.413 0.000 0.219 33 G C 1.393 176.354 174.900 0.102 0.000 1.135 33 G CA 1.034 46.118 45.100 -0.026 0.000 0.767 33 G HN 0.521 nan 8.290 nan 0.000 0.550 34 N N -0.084 118.619 118.700 0.004 0.000 2.446 34 N HA 0.101 4.593 4.740 -0.413 0.000 0.179 34 N C 2.064 177.566 175.510 -0.012 0.000 1.054 34 N CA 0.281 53.346 53.050 0.025 0.000 0.905 34 N CB 0.174 38.637 38.487 -0.039 0.000 0.973 34 N HN 0.305 nan 8.380 nan 0.000 0.448 35 L N 0.503 121.703 121.223 -0.040 0.000 2.202 35 L HA 0.085 4.177 4.340 -0.413 0.000 0.205 35 L C 0.791 177.643 176.870 -0.030 0.000 1.083 35 L CA 0.142 54.959 54.840 -0.038 0.000 0.790 35 L CB -0.008 42.024 42.059 -0.046 0.000 0.942 35 L HN -0.062 nan 8.230 nan 0.000 0.452 36 V N -1.378 118.520 119.914 -0.027 0.000 2.775 36 V HA 0.187 4.059 4.120 -0.413 0.000 0.299 36 V C -0.259 175.814 176.094 -0.036 0.000 1.062 36 V CA -0.597 61.698 62.300 -0.009 0.000 1.063 36 V CB 0.875 32.715 31.823 0.029 0.000 0.994 36 V HN 0.195 nan 8.190 nan 0.000 0.483 37 K N 4.903 125.289 120.400 -0.024 0.000 2.592 37 K HA 0.454 4.526 4.320 -0.413 0.000 0.212 37 K C -2.732 173.863 176.600 -0.008 0.000 1.013 37 K CA -1.437 54.815 56.287 -0.058 0.000 1.034 37 K CB 1.473 33.940 32.500 -0.056 0.000 1.292 37 K HN 0.638 nan 8.250 nan 0.000 0.521 38 P HA 0.108 nan 4.420 nan 0.000 0.276 38 P C -0.732 176.676 177.300 0.180 0.000 1.252 38 P CA -0.518 62.646 63.100 0.107 0.000 0.802 38 P CB 0.711 32.495 31.700 0.140 0.000 1.035 39 N N 0.193 119.008 118.700 0.192 0.000 2.495 39 N HA 0.447 4.940 4.740 -0.413 0.000 0.280 39 N C -0.681 174.984 175.510 0.258 0.000 1.168 39 N CA -0.288 52.907 53.050 0.242 0.000 0.978 39 N CB 0.457 39.039 38.487 0.159 0.000 1.191 39 N HN 0.310 nan 8.380 nan 0.000 0.497 40 L N 1.384 122.766 121.223 0.265 0.000 2.406 40 L HA 0.582 4.674 4.340 -0.413 0.000 0.272 40 L C -1.415 175.594 176.870 0.233 0.000 0.980 40 L CA -0.335 54.609 54.840 0.174 0.000 0.831 40 L CB 0.967 43.004 42.059 -0.037 0.000 1.253 40 L HN 0.450 nan 8.230 nan 0.000 0.406 41 I N 5.927 126.603 120.570 0.176 0.000 2.382 41 I HA 0.480 4.402 4.170 -0.413 0.000 0.286 41 I C -0.790 175.428 176.117 0.169 0.000 1.002 41 I CA -0.822 60.576 61.300 0.163 0.000 1.135 41 I CB 1.827 39.888 38.000 0.102 0.000 1.288 41 I HN 0.256 nan 8.210 nan 0.000 0.448 42 V N 4.824 124.867 119.914 0.215 0.000 2.384 42 V HA 0.558 4.431 4.120 -0.413 0.000 0.287 42 V C 0.179 176.377 176.094 0.174 0.000 1.020 42 V CA -0.436 61.989 62.300 0.209 0.000 0.850 42 V CB 1.564 33.551 31.823 0.273 0.000 0.987 42 V HN 0.853 nan 8.190 nan 0.000 0.436 43 T N -0.167 114.471 114.554 0.140 0.000 2.893 43 T HA 0.506 4.608 4.350 -0.413 0.000 0.291 43 T C -0.937 173.826 174.700 0.105 0.000 1.028 43 T CA -0.742 61.416 62.100 0.097 0.000 0.995 43 T CB 2.118 71.008 68.868 0.036 0.000 1.051 43 T HN 0.523 nan 8.240 nan 0.000 0.470 44 D N 1.840 122.278 120.400 0.062 0.000 2.313 44 D HA 0.246 4.639 4.640 -0.413 0.000 0.239 44 D C 0.701 176.885 176.300 -0.193 0.000 1.142 44 D CA -0.739 53.205 54.000 -0.092 0.000 0.847 44 D CB 0.717 41.519 40.800 0.002 0.000 1.082 44 D HN 0.580 nan 8.370 nan 0.000 0.480 45 L N 3.000 124.026 121.223 -0.329 0.000 2.592 45 L HA 0.294 4.387 4.340 -0.413 0.000 0.227 45 L C 1.314 178.046 176.870 -0.230 0.000 1.127 45 L CA 0.137 54.832 54.840 -0.242 0.000 0.884 45 L CB -0.551 41.356 42.059 -0.252 0.000 1.065 45 L HN 0.646 nan 8.230 nan 0.000 0.457 46 G N -0.465 108.169 108.800 -0.277 0.000 2.733 46 G HA2 0.057 3.770 3.960 -0.413 0.000 0.686 46 G HA3 0.057 3.770 3.960 -0.413 0.000 0.686 46 G C 0.582 175.344 174.900 -0.230 0.000 1.373 46 G CA -0.402 44.569 45.100 -0.214 0.000 0.838 46 G HN 0.544 nan 8.290 nan 0.000 0.588 47 G N -0.853 107.847 108.800 -0.167 0.000 2.179 47 G HA2 0.352 4.065 3.960 -0.413 0.000 0.257 47 G HA3 0.352 4.065 3.960 -0.413 0.000 0.257 47 G C 2.005 176.815 174.900 -0.151 0.000 1.010 47 G CA 1.015 46.036 45.100 -0.132 0.000 0.736 47 G HN 3.172 nan 8.290 nan 0.000 0.513 48 G N -1.534 107.139 108.800 -0.211 0.000 2.179 48 G HA2 -0.285 3.428 3.960 -0.413 0.000 0.260 48 G HA3 -0.285 3.428 3.960 -0.413 0.000 0.260 48 G C 0.373 175.081 174.900 -0.320 0.000 0.977 48 G CA 1.227 46.215 45.100 -0.186 0.000 0.641 48 G HN 0.995 nan 8.290 nan 0.000 0.533 49 K N -0.478 119.641 120.400 -0.468 0.000 2.118 49 K HA 0.673 4.745 4.320 -0.413 0.000 0.267 49 K C -0.717 175.355 176.600 -0.880 0.000 0.991 49 K CA -0.448 55.536 56.287 -0.506 0.000 0.916 49 K CB 1.061 33.356 32.500 -0.341 0.000 1.041 49 K HN 0.226 nan 8.250 nan 0.000 0.455 50 Y N 0.227 120.158 120.300 -0.615 0.000 2.581 50 Y HA 0.362 4.665 4.550 -0.412 0.000 0.345 50 Y C -0.293 175.177 175.900 -0.717 0.000 1.036 50 Y CA -0.966 56.750 58.100 -0.639 0.000 1.042 50 Y CB 2.139 40.151 38.460 -0.747 0.000 1.289 50 Y HN 0.357 nan 8.280 nan 0.000 0.471 51 K N 2.422 122.707 120.400 -0.192 0.000 2.324 51 K HA 0.663 4.735 4.320 -0.413 0.000 0.253 51 K C -1.591 175.073 176.600 0.106 0.000 0.932 51 K CA -0.616 55.634 56.287 -0.062 0.000 0.799 51 K CB 1.313 33.792 32.500 -0.034 0.000 1.154 51 K HN 0.772 nan 8.250 nan 0.000 0.425 52 M N 3.752 123.486 119.600 0.224 0.000 2.227 52 M HA 0.383 4.615 4.480 -0.413 0.000 0.335 52 M C -0.496 175.890 176.300 0.144 0.000 1.053 52 M CA -0.708 54.708 55.300 0.193 0.000 0.973 52 M CB 1.991 34.715 32.600 0.207 0.000 1.623 52 M HN 0.474 nan 8.290 nan 0.000 0.434 53 R N 1.547 122.118 120.500 0.119 0.000 2.534 53 R HA 0.573 4.666 4.340 -0.413 0.000 0.301 53 R C -1.310 175.055 176.300 0.109 0.000 0.961 53 R CA -0.223 55.937 56.100 0.101 0.000 0.871 53 R CB 1.876 32.224 30.300 0.080 0.000 1.170 53 R HN 0.686 nan 8.270 nan 0.000 0.446 54 S N 2.910 118.674 115.700 0.107 0.000 2.552 54 S HA 0.317 4.539 4.470 -0.413 0.000 0.314 54 S C -1.201 173.463 174.600 0.106 0.000 1.099 54 S CA -0.680 57.592 58.200 0.120 0.000 1.070 54 S CB 1.083 64.362 63.200 0.132 0.000 0.998 54 S HN 0.669 nan 8.310 nan 0.000 0.474 55 E N 2.455 122.720 120.200 0.109 0.000 2.158 55 E HA 0.608 4.710 4.350 -0.413 0.000 0.271 55 E C -0.699 175.963 176.600 0.102 0.000 0.911 55 E CA -0.592 55.863 56.400 0.090 0.000 0.767 55 E CB 1.814 31.561 29.700 0.077 0.000 1.120 55 E HN 0.672 nan 8.360 nan 0.000 0.405 56 S N 0.674 116.436 115.700 0.103 0.000 2.643 56 S HA 0.180 4.402 4.470 -0.413 0.000 0.270 56 S C 0.649 175.320 174.600 0.118 0.000 1.166 56 S CA -0.565 57.704 58.200 0.115 0.000 0.815 56 S CB 1.428 64.717 63.200 0.149 0.000 1.139 56 S HN 0.373 nan 8.310 nan 0.000 0.472 57 T N -0.009 114.616 114.554 0.119 0.000 2.897 57 T HA -0.058 4.045 4.350 -0.413 0.000 0.271 57 T C 1.393 176.208 174.700 0.191 0.000 1.084 57 T CA 1.860 64.032 62.100 0.119 0.000 1.123 57 T CB -0.882 68.041 68.868 0.092 0.000 0.865 57 T HN 0.505 nan 8.240 nan 0.000 0.496 58 F N 2.617 122.587 119.950 0.034 0.000 2.051 58 F HA 0.176 4.452 4.527 -0.419 0.000 0.296 58 F C 0.937 176.760 175.800 0.038 0.000 1.122 58 F CA 1.153 59.175 58.000 0.037 0.000 1.201 58 F CB -0.013 39.014 39.000 0.045 0.000 0.978 58 F HN 0.371 nan 8.300 nan 0.000 0.472 59 K N -2.644 117.729 120.400 -0.045 0.000 2.772 59 K HA 0.269 4.342 4.320 -0.413 0.000 0.292 59 K C -1.193 175.379 176.600 -0.046 0.000 1.049 59 K CA -0.805 55.387 56.287 -0.159 0.000 0.846 59 K CB 0.653 32.910 32.500 -0.406 0.000 1.514 59 K HN -0.215 nan 8.250 nan 0.000 0.373 60 T N 1.933 116.464 114.554 -0.038 0.000 2.799 60 T HA 0.500 4.602 4.350 -0.413 0.000 0.286 60 T C -0.592 174.106 174.700 -0.004 0.000 0.973 60 T CA -0.300 61.803 62.100 0.004 0.000 1.035 60 T CB 1.068 69.943 68.868 0.012 0.000 0.932 60 T HN 0.622 nan 8.240 nan 0.000 0.469 61 T N 0.743 115.316 114.554 0.031 0.000 2.907 61 T HA 0.831 4.934 4.350 -0.413 0.000 0.292 61 T C -0.823 173.919 174.700 0.070 0.000 1.043 61 T CA -0.984 61.142 62.100 0.043 0.000 1.003 61 T CB 2.332 71.236 68.868 0.060 0.000 1.084 61 T HN 0.767 nan 8.240 nan 0.000 0.483 65 F N -0.444 119.275 119.950 -0.383 0.000 2.713 65 F HA 0.780 5.073 4.527 -0.391 0.000 0.311 65 F C -1.364 174.311 175.800 -0.208 0.000 1.141 65 F CA -1.148 56.524 58.000 -0.546 0.000 0.939 65 F CB 0.956 39.320 39.000 -1.059 0.000 1.325 65 F HN 0.352 nan 8.300 nan 0.000 0.453 66 K N 1.716 122.122 120.400 0.009 0.000 2.208 66 K HA 0.632 4.704 4.320 -0.413 0.000 0.247 66 K C -1.001 175.757 176.600 0.264 0.000 0.953 66 K CA -0.997 55.346 56.287 0.094 0.000 0.837 66 K CB 2.347 34.870 32.500 0.039 0.000 1.131 66 K HN 0.611 nan 8.250 nan 0.000 0.431 67 L N 1.214 122.586 121.223 0.249 0.000 2.453 67 L HA 0.075 4.168 4.340 -0.413 0.000 0.272 67 L C 1.240 178.195 176.870 0.143 0.000 1.182 67 L CA 0.583 55.542 54.840 0.200 0.000 0.858 67 L CB 0.147 42.293 42.059 0.144 0.000 1.120 67 L HN 1.077 nan 8.230 nan 0.000 0.474 68 G N 2.322 111.198 108.800 0.126 0.000 2.160 68 G HA2 -0.298 3.415 3.960 -0.413 0.000 0.251 68 G HA3 -0.298 3.415 3.960 -0.413 0.000 0.251 68 G C 0.047 175.012 174.900 0.107 0.000 1.008 68 G CA 0.390 45.549 45.100 0.098 0.000 0.724 68 G HN 0.738 nan 8.290 nan 0.000 0.514 69 E N -0.162 120.129 120.200 0.152 0.000 2.220 69 E HA 0.528 4.631 4.350 -0.413 0.000 0.256 69 E C 0.279 177.025 176.600 0.243 0.000 0.881 69 E CA -0.962 55.532 56.400 0.157 0.000 0.766 69 E CB 0.634 30.415 29.700 0.135 0.000 1.187 69 E HN 0.205 nan 8.360 nan 0.000 0.419 70 K N 3.702 124.204 120.400 0.170 0.000 2.489 70 K HA 0.154 4.226 4.320 -0.413 0.000 0.278 70 K C -0.970 175.777 176.600 0.245 0.000 1.000 70 K CA 0.323 56.694 56.287 0.140 0.000 1.012 70 K CB 0.240 32.766 32.500 0.044 0.000 0.903 70 K HN 0.387 nan 8.250 nan 0.000 0.485 71 F N -0.099 119.863 119.950 0.021 0.000 2.626 71 F HA 0.511 4.810 4.527 -0.381 0.000 0.311 71 F C -1.094 174.718 175.800 0.021 0.000 1.088 71 F CA -1.337 56.681 58.000 0.030 0.000 0.949 71 F CB 1.158 40.192 39.000 0.056 0.000 1.322 71 F HN 0.216 nan 8.300 nan 0.000 0.461 72 K N 1.795 122.274 120.400 0.132 0.000 2.258 72 K HA 0.331 4.404 4.320 -0.413 0.000 0.284 72 K C -0.810 175.853 176.600 0.106 0.000 1.051 72 K CA -0.432 55.874 56.287 0.030 0.000 0.923 72 K CB 1.402 33.938 32.500 0.060 0.000 1.046 72 K HN 0.775 nan 8.250 nan 0.000 0.474 73 E N 2.462 122.648 120.200 -0.023 0.000 2.288 73 E HA 0.326 4.428 4.350 -0.413 0.000 0.268 73 E C -1.410 175.210 176.600 0.034 0.000 0.885 73 E CA -0.906 55.532 56.400 0.062 0.000 0.767 73 E CB 1.696 31.396 29.700 -0.000 0.000 1.220 73 E HN 0.194 nan 8.360 nan 0.000 0.427 74 V N 3.420 123.373 119.914 0.065 0.000 2.384 74 V HA 0.251 4.123 4.120 -0.413 0.000 0.287 74 V C 0.465 176.591 176.094 0.054 0.000 1.020 74 V CA -0.637 61.688 62.300 0.043 0.000 0.850 74 V CB 1.131 32.978 31.823 0.040 0.000 0.987 74 V HN 0.893 nan 8.190 nan 0.000 0.436 75 T N 3.150 117.727 114.554 0.039 0.000 2.766 75 T HA 0.236 4.338 4.350 -0.413 0.000 0.295 75 T C -1.685 173.066 174.700 0.084 0.000 1.024 75 T CA -1.381 60.753 62.100 0.056 0.000 1.018 75 T CB 0.961 69.846 68.868 0.029 0.000 1.002 75 T HN 0.426 nan 8.240 nan 0.000 0.532 76 P HA -0.061 nan 4.420 nan 0.000 0.219 76 P C 1.046 178.497 177.300 0.251 0.000 1.146 76 P CA 0.975 64.190 63.100 0.193 0.000 0.808 76 P CB -0.046 31.834 31.700 0.300 0.000 0.779 77 D N -2.176 118.337 120.400 0.188 0.000 2.328 77 D HA 0.040 4.432 4.640 -0.413 0.000 0.221 77 D C -0.066 176.293 176.300 0.097 0.000 1.072 77 D CA 0.089 54.186 54.000 0.161 0.000 0.850 77 D CB -0.343 40.504 40.800 0.077 0.000 0.922 77 D HN -0.073 nan 8.370 nan 0.000 0.516 78 S N -0.725 115.020 115.700 0.074 0.000 3.450 78 S HA -0.172 4.050 4.470 -0.413 0.000 0.288 78 S C 0.250 174.865 174.600 0.025 0.000 1.256 78 S CA -0.039 58.187 58.200 0.043 0.000 0.910 78 S CB -1.706 61.520 63.200 0.043 0.000 1.090 78 S HN 0.507 nan 8.310 nan 0.000 0.630 79 R N 1.414 121.924 120.500 0.016 0.000 2.390 79 R HA 0.339 4.432 4.340 -0.413 0.000 0.291 79 R C 0.182 176.477 176.300 -0.007 0.000 1.070 79 R CA -0.191 55.907 56.100 -0.003 0.000 1.014 79 R CB 0.580 30.868 30.300 -0.019 0.000 1.007 79 R HN 0.394 nan 8.270 nan 0.000 0.466 80 E N 2.437 122.629 120.200 -0.013 0.000 2.223 80 E HA 0.165 4.268 4.350 -0.413 0.000 0.282 80 E C -0.454 176.122 176.600 -0.041 0.000 1.046 80 E CA -0.384 56.006 56.400 -0.018 0.000 0.857 80 E CB 1.221 30.914 29.700 -0.012 0.000 1.055 80 E HN 0.297 nan 8.360 nan 0.000 0.409 81 V N -0.476 119.402 119.914 -0.060 0.000 3.001 81 V HA 0.831 4.704 4.120 -0.413 0.000 0.314 81 V C -0.457 175.554 176.094 -0.138 0.000 1.099 81 V CA -1.166 61.074 62.300 -0.099 0.000 0.989 81 V CB 1.820 33.572 31.823 -0.119 0.000 1.040 81 V HN 0.610 nan 8.190 nan 0.000 0.434 82 A N 2.427 125.155 122.820 -0.154 0.000 2.276 82 A HA 0.819 4.892 4.320 -0.413 0.000 0.300 82 A C 0.240 177.655 177.584 -0.281 0.000 1.235 82 A CA -0.251 51.670 52.037 -0.192 0.000 0.867 82 A CB 0.193 19.117 19.000 -0.126 0.000 1.137 82 A HN 1.072 nan 8.150 nan 0.000 0.527 83 S N 0.758 116.160 115.700 -0.497 0.000 2.607 83 S HA 0.802 5.025 4.470 -0.413 0.000 0.303 83 S C -1.096 173.183 174.600 -0.535 0.000 1.086 83 S CA -0.482 57.354 58.200 -0.607 0.000 0.995 83 S CB 1.538 64.166 63.200 -0.953 0.000 1.084 83 S HN 0.861 nan 8.310 nan 0.000 0.507 84 L N 2.201 123.291 121.223 -0.222 0.000 2.543 84 L HA 0.613 4.706 4.340 -0.413 0.000 0.265 84 L C -1.953 174.923 176.870 0.011 0.000 0.945 84 L CA -0.126 54.703 54.840 -0.018 0.000 0.869 84 L CB 1.160 43.217 42.059 -0.004 0.000 1.294 84 L HN 0.702 nan 8.230 nan 0.000 0.405 85 I N 4.017 124.600 120.570 0.021 0.000 2.436 85 I HA 0.677 4.599 4.170 -0.413 0.000 0.289 85 I C -0.151 175.957 176.117 -0.014 0.000 1.010 85 I CA -0.295 60.937 61.300 -0.113 0.000 1.098 85 I CB 2.242 39.963 38.000 -0.466 0.000 1.266 85 I HN 0.749 nan 8.210 nan 0.000 0.434 86 T N 2.410 116.950 114.554 -0.023 0.000 2.864 86 T HA 0.759 4.862 4.350 -0.413 0.000 0.289 86 T C -0.789 173.893 174.700 -0.030 0.000 1.082 86 T CA -0.804 61.297 62.100 0.002 0.000 1.009 86 T CB 2.146 71.029 68.868 0.024 0.000 1.234 86 T HN 0.161 nan 8.240 nan 0.000 0.526 87 V N 0.942 120.853 119.914 -0.004 0.000 2.531 87 V HA 0.687 4.560 4.120 -0.413 0.000 0.301 87 V C -0.573 175.541 176.094 0.034 0.000 1.034 87 V CA -0.604 61.701 62.300 0.008 0.000 0.865 87 V CB 1.337 33.180 31.823 0.032 0.000 0.995 87 V HN 1.061 nan 8.190 nan 0.000 0.424 88 E N 4.226 124.450 120.200 0.040 0.000 2.260 88 E HA 0.360 4.463 4.350 -0.413 0.000 0.266 88 E C -0.399 176.226 176.600 0.042 0.000 0.887 88 E CA -0.593 55.828 56.400 0.036 0.000 0.777 88 E CB 0.907 30.622 29.700 0.025 0.000 1.205 88 E HN 0.689 nan 8.360 nan 0.000 0.414 89 N N 3.342 122.065 118.700 0.038 0.000 2.716 89 N HA -0.252 4.241 4.740 -0.413 0.000 0.250 89 N C 0.619 176.157 175.510 0.046 0.000 1.033 89 N CA 1.599 54.669 53.050 0.034 0.000 0.727 89 N CB -1.239 37.263 38.487 0.024 0.000 0.950 89 N HN 1.004 nan 8.380 nan 0.000 0.541 90 G N -2.947 105.895 108.800 0.069 0.000 2.199 90 G HA2 -0.329 3.384 3.960 -0.413 0.000 0.254 90 G HA3 -0.329 3.384 3.960 -0.413 0.000 0.254 90 G C 0.016 175.033 174.900 0.196 0.000 0.982 90 G CA 0.316 45.473 45.100 0.095 0.000 0.632 90 G HN 0.483 nan 8.290 nan 0.000 0.529 91 V N 2.415 122.421 119.914 0.153 0.000 2.383 91 V HA 0.587 4.460 4.120 -0.413 0.000 0.275 91 V C 0.821 176.956 176.094 0.068 0.000 1.036 91 V CA -0.359 62.031 62.300 0.150 0.000 0.889 91 V CB 1.691 33.554 31.823 0.067 0.000 0.985 91 V HN 0.448 nan 8.190 nan 0.000 0.459 92 M N 5.706 125.264 119.600 -0.070 0.000 2.184 92 M HA 0.306 4.538 4.480 -0.413 0.000 0.351 92 M C -0.331 175.880 176.300 -0.149 0.000 1.395 92 M CA 0.090 55.198 55.300 -0.320 0.000 1.117 92 M CB 0.093 32.163 32.600 -0.884 0.000 1.708 92 M HN 0.567 nan 8.290 nan 0.000 0.468 93 K N 4.446 124.797 120.400 -0.082 0.000 2.339 93 K HA 0.268 4.340 4.320 -0.413 0.000 0.264 93 K C -1.173 175.445 176.600 0.030 0.000 0.986 93 K CA -0.425 55.861 56.287 -0.002 0.000 0.866 93 K CB 1.202 33.714 32.500 0.021 0.000 1.103 93 K HN 0.694 nan 8.250 nan 0.000 0.441 94 H N 3.224 122.245 119.070 -0.082 0.000 2.860 94 H HA 0.114 4.444 4.556 -0.376 0.000 0.312 94 H C -0.986 174.287 175.328 -0.091 0.000 0.995 94 H CA -0.702 55.275 56.048 -0.118 0.000 1.311 94 H CB 0.989 30.652 29.762 -0.165 0.000 1.478 94 H HN 0.716 nan 8.280 nan 0.000 0.508 95 E N 4.585 124.832 120.200 0.078 0.000 2.242 95 E HA 0.311 4.414 4.350 -0.413 0.000 0.275 95 E C -1.034 175.457 176.600 -0.182 0.000 1.002 95 E CA -1.025 55.300 56.400 -0.125 0.000 0.841 95 E CB 2.172 31.799 29.700 -0.122 0.000 1.109 95 E HN 0.575 nan 8.360 nan 0.000 0.394 96 Q N 1.801 121.420 119.800 -0.303 0.000 2.337 96 Q HA 0.198 4.291 4.340 -0.413 0.000 0.260 96 Q C -1.784 174.063 176.000 -0.254 0.000 0.982 96 Q CA -0.704 54.941 55.803 -0.263 0.000 0.734 96 Q CB 1.817 30.398 28.738 -0.262 0.000 1.272 96 Q HN 0.525 nan 8.270 nan 0.000 0.461 97 D N 2.014 122.289 120.400 -0.208 0.000 2.329 97 D HA 0.082 4.475 4.640 -0.413 0.000 0.232 97 D C -0.033 176.190 176.300 -0.128 0.000 1.088 97 D CA -0.448 53.450 54.000 -0.170 0.000 0.835 97 D CB 1.113 41.829 40.800 -0.140 0.000 1.078 97 D HN 0.522 nan 8.370 nan 0.000 0.495 98 D N 2.754 123.087 120.400 -0.111 0.000 2.369 98 D HA 0.065 4.457 4.640 -0.413 0.000 0.211 98 D C 0.337 176.600 176.300 -0.062 0.000 1.077 98 D CA -0.126 53.825 54.000 -0.081 0.000 0.842 98 D CB 0.038 40.793 40.800 -0.075 0.000 0.947 98 D HN 0.569 nan 8.370 nan 0.000 0.509 99 K N -2.383 117.980 120.400 -0.063 0.000 3.604 99 K HA -0.168 3.904 4.320 -0.413 0.000 0.271 99 K C 0.886 177.463 176.600 -0.039 0.000 1.180 99 K CA 1.456 57.716 56.287 -0.046 0.000 1.017 99 K CB -1.926 30.552 32.500 -0.036 0.000 1.292 99 K HN 0.216 nan 8.250 nan 0.000 0.501 100 T N -0.179 114.349 114.554 -0.044 0.000 3.085 100 T HA 0.110 4.212 4.350 -0.413 0.000 0.241 100 T C 0.162 174.836 174.700 -0.042 0.000 0.988 100 T CA 0.358 62.436 62.100 -0.037 0.000 1.117 100 T CB 0.365 69.213 68.868 -0.033 0.000 0.978 100 T HN -0.063 nan 8.240 nan 0.000 0.454 101 K N 1.685 122.050 120.400 -0.059 0.000 2.318 101 K HA 0.686 4.758 4.320 -0.413 0.000 0.249 101 K C -1.174 175.353 176.600 -0.120 0.000 0.942 101 K CA -0.584 55.660 56.287 -0.071 0.000 0.808 101 K CB 2.646 35.105 32.500 -0.069 0.000 1.189 101 K HN -0.050 nan 8.250 nan 0.000 0.428 102 V N 1.897 121.716 119.914 -0.159 0.000 2.398 102 V HA 0.305 4.178 4.120 -0.413 0.000 0.286 102 V C -0.049 175.797 176.094 -0.413 0.000 1.026 102 V CA -0.626 61.475 62.300 -0.332 0.000 0.868 102 V CB 1.623 33.182 31.823 -0.441 0.000 0.982 102 V HN 0.684 nan 8.190 nan 0.000 0.443 103 T N 5.129 119.436 114.554 -0.412 0.000 2.767 103 T HA 0.550 4.653 4.350 -0.413 0.000 0.288 103 T C -0.875 173.558 174.700 -0.445 0.000 0.963 103 T CA -0.018 61.894 62.100 -0.313 0.000 1.019 103 T CB 0.342 69.085 68.868 -0.208 0.000 0.923 103 T HN 0.435 nan 8.240 nan 0.000 0.468 104 Y N 2.755 123.009 120.300 -0.075 0.000 2.334 104 Y HA 0.546 5.044 4.550 -0.087 0.000 0.336 104 Y C 0.235 176.092 175.900 -0.072 0.000 0.960 104 Y CA -1.060 56.998 58.100 -0.069 0.000 1.164 104 Y CB 0.645 39.080 38.460 -0.042 0.000 1.155 104 Y HN 0.477 nan 8.280 nan 0.000 0.478 105 I N 3.655 124.240 120.570 0.026 0.000 2.441 105 I HA 0.410 4.332 4.170 -0.413 0.000 0.295 105 I C -0.644 175.487 176.117 0.024 0.000 0.994 105 I CA -0.732 60.562 61.300 -0.010 0.000 1.144 105 I CB 1.812 39.737 38.000 -0.126 0.000 1.314 105 I HN 0.534 nan 8.210 nan 0.000 0.445 106 E N 5.913 126.123 120.200 0.016 0.000 2.224 106 E HA 0.524 4.627 4.350 -0.413 0.000 0.265 106 E C -1.126 175.467 176.600 -0.012 0.000 0.878 106 E CA -0.899 55.503 56.400 0.004 0.000 0.759 106 E CB 2.206 31.916 29.700 0.017 0.000 1.164 106 E HN 0.427 nan 8.360 nan 0.000 0.414 107 R N 1.497 121.969 120.500 -0.047 0.000 2.445 107 R HA 0.538 4.630 4.340 -0.413 0.000 0.308 107 R C -0.689 175.721 176.300 0.183 0.000 0.961 107 R CA -0.849 55.242 56.100 -0.015 0.000 0.862 107 R CB 1.665 31.856 30.300 -0.181 0.000 1.144 107 R HN 0.367 nan 8.270 nan 0.000 0.447 108 V N -0.376 119.631 119.914 0.156 0.000 2.876 108 V HA 0.702 4.575 4.120 -0.413 0.000 0.312 108 V C -0.636 175.436 176.094 -0.036 0.000 1.085 108 V CA -0.827 61.549 62.300 0.127 0.000 0.945 108 V CB 2.223 34.079 31.823 0.055 0.000 1.017 108 V HN 0.394 nan 8.190 nan 0.000 0.428 109 V N 2.784 122.585 119.914 -0.189 0.000 2.495 109 V HA 0.757 4.629 4.120 -0.413 0.000 0.298 109 V C -0.657 175.368 176.094 -0.115 0.000 1.031 109 V CA -0.196 61.959 62.300 -0.242 0.000 0.871 109 V CB 1.680 33.239 31.823 -0.439 0.000 0.988 109 V HN 1.134 nan 8.190 nan 0.000 0.432 110 E N 3.286 123.464 120.200 -0.037 0.000 2.283 110 E HA 0.608 4.710 4.350 -0.413 0.000 0.258 110 E C 0.387 177.012 176.600 0.042 0.000 0.893 110 E CA 0.590 56.988 56.400 -0.003 0.000 0.798 110 E CB 1.220 30.921 29.700 0.001 0.000 1.242 110 E HN 0.963 nan 8.360 nan 0.000 0.414 111 G N 5.003 113.830 108.800 0.044 0.000 2.596 111 G HA2 -0.404 3.308 3.960 -0.413 0.000 0.304 111 G HA3 -0.404 3.308 3.960 -0.413 0.000 0.304 111 G C 0.744 175.722 174.900 0.130 0.000 1.189 111 G CA 0.411 45.549 45.100 0.064 0.000 0.986 111 G HN 0.568 nan 8.290 nan 0.000 0.548 112 N N 2.352 121.129 118.700 0.127 0.000 2.322 112 N HA 0.172 4.664 4.740 -0.413 0.000 0.194 112 N C 0.418 176.123 175.510 0.326 0.000 1.126 112 N CA 0.981 54.134 53.050 0.172 0.000 0.845 112 N CB 0.572 39.111 38.487 0.086 0.000 0.976 112 N HN 0.697 nan 8.380 nan 0.000 0.475 113 E N 0.558 120.927 120.200 0.281 0.000 2.199 113 E HA 0.336 4.438 4.350 -0.413 0.000 0.265 113 E C -1.330 175.325 176.600 0.092 0.000 0.882 113 E CA -0.587 55.952 56.400 0.231 0.000 0.759 113 E CB 1.451 31.224 29.700 0.122 0.000 1.148 113 E HN 0.018 nan 8.360 nan 0.000 0.412 114 L N 4.435 125.641 121.223 -0.029 0.000 2.296 114 L HA 0.518 4.610 4.340 -0.413 0.000 0.286 114 L C -1.087 175.757 176.870 -0.044 0.000 1.023 114 L CA -0.524 54.123 54.840 -0.321 0.000 0.812 114 L CB 0.751 42.215 42.059 -0.991 0.000 1.223 114 L HN 0.457 nan 8.230 nan 0.000 0.421 115 K N 4.734 125.116 120.400 -0.030 0.000 2.307 115 K HA 0.621 4.693 4.320 -0.413 0.000 0.263 115 K C -0.984 175.634 176.600 0.030 0.000 0.973 115 K CA -0.624 55.686 56.287 0.039 0.000 0.846 115 K CB 1.976 34.493 32.500 0.028 0.000 1.100 115 K HN 0.646 nan 8.250 nan 0.000 0.438 116 A N 2.796 125.659 122.820 0.072 0.000 2.256 116 A HA 0.346 4.419 4.320 -0.413 0.000 0.317 116 A C -0.307 177.304 177.584 0.046 0.000 1.318 116 A CA -0.479 51.585 52.037 0.044 0.000 0.894 116 A CB 0.539 19.585 19.000 0.076 0.000 1.165 116 A HN 0.560 nan 8.150 nan 0.000 0.525 117 T N 2.301 116.874 114.554 0.032 0.000 2.767 117 T HA 0.493 4.595 4.350 -0.413 0.000 0.288 117 T C -0.172 174.556 174.700 0.045 0.000 0.963 117 T CA -0.141 61.982 62.100 0.038 0.000 1.019 117 T CB 0.951 69.837 68.868 0.029 0.000 0.923 117 T HN 0.397 nan 8.240 nan 0.000 0.468 118 V N 4.726 124.679 119.914 0.064 0.000 2.487 118 V HA 0.508 4.381 4.120 -0.413 0.000 0.298 118 V C -0.142 175.998 176.094 0.077 0.000 1.028 118 V CA -0.882 61.463 62.300 0.075 0.000 0.860 118 V CB 1.674 33.571 31.823 0.124 0.000 0.991 118 V HN 0.744 nan 8.190 nan 0.000 0.427 119 K N 3.440 123.892 120.400 0.087 0.000 2.397 119 K HA 0.832 4.904 4.320 -0.413 0.000 0.253 119 K C -1.658 175.007 176.600 0.108 0.000 0.932 119 K CA -0.740 55.605 56.287 0.097 0.000 0.795 119 K CB 2.797 35.364 32.500 0.112 0.000 1.159 119 K HN 0.425 nan 8.250 nan 0.000 0.424 120 V N 3.491 123.445 119.914 0.068 0.000 2.569 120 V HA 0.130 4.002 4.120 -0.413 0.000 0.301 120 V C -0.078 176.044 176.094 0.047 0.000 1.044 120 V CA -0.731 61.596 62.300 0.046 0.000 0.874 120 V CB 1.459 33.275 31.823 -0.012 0.000 1.002 120 V HN 0.940 nan 8.190 nan 0.000 0.424 121 D N 3.155 123.596 120.400 0.068 0.000 3.574 121 D HA -0.266 4.127 4.640 -0.413 0.000 0.153 121 D C 1.452 177.775 176.300 0.038 0.000 0.965 121 D CA 1.690 55.719 54.000 0.049 0.000 1.047 121 D CB -0.264 40.550 40.800 0.022 0.000 0.492 121 D HN 0.850 nan 8.370 nan 0.000 0.492 122 E N 1.694 121.905 120.200 0.019 0.000 2.489 122 E HA 0.055 4.157 4.350 -0.413 0.000 0.193 122 E C 0.528 177.135 176.600 0.012 0.000 1.057 122 E CA 0.163 56.570 56.400 0.011 0.000 0.866 122 E CB -0.046 29.656 29.700 0.004 0.000 0.916 122 E HN 0.268 nan 8.360 nan 0.000 0.500 123 V N 1.912 121.835 119.914 0.014 0.000 2.555 123 V HA 0.129 4.002 4.120 -0.413 0.000 0.286 123 V C 0.205 176.314 176.094 0.024 0.000 1.044 123 V CA -0.413 61.894 62.300 0.013 0.000 1.026 123 V CB 1.393 33.218 31.823 0.003 0.000 0.981 123 V HN 0.026 nan 8.190 nan 0.000 0.480 124 V N 4.548 124.477 119.914 0.025 0.000 2.540 124 V HA 0.493 4.365 4.120 -0.413 0.000 0.302 124 V C -0.220 175.900 176.094 0.044 0.000 1.035 124 V CA -0.519 61.801 62.300 0.033 0.000 0.873 124 V CB 1.748 33.585 31.823 0.023 0.000 0.992 124 V HN 1.065 nan 8.190 nan 0.000 0.428 125 C N 5.743 125.081 119.300 0.064 0.000 2.563 125 C HA 0.914 5.127 4.460 -0.413 0.000 0.314 125 C C -0.701 174.327 174.990 0.063 0.000 1.199 125 C CA -0.180 58.889 59.018 0.085 0.000 1.564 125 C CB 1.113 28.954 27.740 0.168 0.000 2.173 125 C HN 0.731 nan 8.230 nan 0.000 0.485 126 V N 5.983 125.922 119.914 0.041 0.000 2.531 126 V HA 0.606 4.479 4.120 -0.413 0.000 0.301 126 V C -0.309 175.781 176.094 -0.006 0.000 1.034 126 V CA -0.483 61.831 62.300 0.024 0.000 0.865 126 V CB 1.646 33.480 31.823 0.018 0.000 0.995 126 V HN 0.896 nan 8.190 nan 0.000 0.424 127 R N 2.163 122.657 120.500 -0.009 0.000 2.393 127 R HA 0.676 4.768 4.340 -0.413 0.000 0.315 127 R C -0.703 175.589 176.300 -0.013 0.000 0.952 127 R CA -0.417 55.637 56.100 -0.078 0.000 0.842 127 R CB 2.010 32.237 30.300 -0.122 0.000 1.163 127 R HN 0.713 nan 8.270 nan 0.000 0.450 128 T N 3.198 117.693 114.554 -0.098 0.000 2.794 128 T HA 0.428 4.530 4.350 -0.413 0.000 0.280 128 T C -0.980 173.680 174.700 -0.068 0.000 0.987 128 T CA -0.407 61.693 62.100 0.001 0.000 0.993 128 T CB 0.560 69.426 68.868 -0.003 0.000 0.939 128 T HN 0.267 nan 8.240 nan 0.000 0.449 129 Y N 1.109 121.429 120.300 0.033 0.000 2.524 129 Y HA 0.567 4.867 4.550 -0.417 0.000 0.344 129 Y C 0.692 176.722 175.900 0.216 0.000 1.012 129 Y CA -1.063 57.108 58.100 0.118 0.000 1.068 129 Y CB 1.802 40.348 38.460 0.144 0.000 1.249 129 Y HN 0.667 nan 8.280 nan 0.000 0.468 130 S N 1.379 117.318 115.700 0.398 0.000 2.537 130 S HA 0.510 4.733 4.470 -0.413 0.000 0.301 130 S C -0.801 174.002 174.600 0.339 0.000 1.092 130 S CA -1.217 57.178 58.200 0.325 0.000 1.048 130 S CB 1.597 64.894 63.200 0.161 0.000 1.053 130 S HN 0.623 nan 8.310 nan 0.000 0.501 131 K N 1.620 122.120 120.400 0.167 0.000 2.368 131 K HA 0.311 4.384 4.320 -0.413 0.000 0.282 131 K C 0.326 176.808 176.600 -0.196 0.000 1.035 131 K CA -0.346 55.754 56.287 -0.311 0.000 0.973 131 K CB 0.488 32.691 32.500 -0.495 0.000 0.957 131 K HN 0.579 nan 8.250 nan 0.000 0.474 132 V N 2.859 122.626 119.914 -0.246 0.000 2.521 132 V HA 0.190 4.063 4.120 -0.413 0.000 0.239 132 V C 0.493 176.489 176.094 -0.163 0.000 1.053 132 V CA 1.289 63.507 62.300 -0.137 0.000 1.073 132 V CB 0.219 31.992 31.823 -0.083 0.000 0.746 132 V HN 0.914 nan 8.190 nan 0.000 0.476 133 A N 0.000 122.679 122.820 -0.236 0.000 2.254 133 A HA 0.000 4.072 4.320 -0.413 0.000 0.244 133 A CA 0.000 51.919 52.037 -0.196 0.000 0.836 133 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486